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 3gwt_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 AMIPQA 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 0.000 174.639 174.600 0.065 0.000 1.055 152 S CA 0.000 58.278 58.200 0.129 0.000 1.107 152 S CB 0.000 63.289 63.200 0.148 0.000 0.593 153 I N 3.942 124.492 120.570 -0.033 0.000 2.826 153 I HA 0.043 4.213 4.170 -0.000 0.000 0.295 153 I C 1.463 177.536 176.117 -0.073 0.000 1.213 153 I CA 0.704 61.905 61.300 -0.164 0.000 1.436 153 I CB 0.808 38.555 38.000 -0.421 0.000 1.348 153 I HN 0.752 nan 8.210 nan 0.000 0.570 154 S N 5.681 121.316 115.700 -0.108 0.000 2.666 154 S HA 0.285 4.755 4.470 -0.000 0.000 0.239 154 S C 0.247 174.811 174.600 -0.060 0.000 1.031 154 S CA -0.672 57.502 58.200 -0.043 0.000 1.015 154 S CB 0.326 63.517 63.200 -0.015 0.000 0.981 154 S HN 0.827 nan 8.310 nan 0.000 0.547 155 R N -1.436 118.966 120.500 -0.164 0.000 2.709 155 R HA 0.519 4.859 4.340 -0.000 0.000 0.270 155 R C -1.620 174.539 176.300 -0.235 0.000 1.038 155 R CA -0.815 55.230 56.100 -0.092 0.000 0.872 155 R CB -0.109 30.185 30.300 -0.011 0.000 1.259 155 R HN 0.004 nan 8.270 nan 0.000 0.473 156 F N -0.092 119.884 119.950 0.044 0.000 2.729 156 F HA 0.486 5.013 4.527 0.000 0.000 0.315 156 F C 0.719 176.491 175.800 -0.047 0.000 1.102 156 F CA 0.361 58.372 58.000 0.020 0.000 1.204 156 F CB 1.783 40.823 39.000 0.066 0.000 1.052 156 F HN 0.818 nan 8.300 nan 0.000 0.551 157 G N -0.511 108.339 108.800 0.084 0.000 3.176 157 G HA2 0.443 4.403 3.960 -0.000 0.000 0.272 157 G HA3 0.443 4.403 3.960 -0.000 0.000 0.272 157 G C 0.163 175.041 174.900 -0.036 0.000 1.349 157 G CA 0.094 45.163 45.100 -0.052 0.000 0.953 157 G HN -0.058 nan 8.290 nan 0.000 0.559 158 V N -2.239 117.652 119.914 -0.038 0.000 3.647 158 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 158 V C 0.467 176.572 176.094 0.018 0.000 1.314 158 V CA 0.004 62.296 62.300 -0.014 0.000 1.125 158 V CB -0.280 31.530 31.823 -0.022 0.000 0.907 158 V HN 0.348 nan 8.190 nan 0.000 0.434 159 N N 1.505 120.233 118.700 0.047 0.000 2.415 159 N HA 0.203 4.943 4.740 -0.000 0.000 0.246 159 N C 1.008 176.553 175.510 0.057 0.000 1.078 159 N CA 0.623 53.712 53.050 0.065 0.000 0.942 159 N CB 1.343 39.892 38.487 0.103 0.000 1.140 159 N HN 0.282 nan 8.380 nan 0.000 0.501 160 T N 2.852 117.428 114.554 0.037 0.000 2.788 160 T HA -0.115 4.234 4.350 -0.000 0.000 0.268 160 T C 1.236 175.949 174.700 0.022 0.000 1.044 160 T CA 1.289 63.401 62.100 0.020 0.000 1.139 160 T CB 0.060 68.932 68.868 0.007 0.000 0.867 160 T HN 0.598 nan 8.240 nan 0.000 0.454 161 E N 1.073 121.301 120.200 0.048 0.000 2.118 161 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 161 E C 2.210 178.883 176.600 0.123 0.000 0.992 161 E CA 0.944 57.384 56.400 0.067 0.000 0.804 161 E CB -0.121 29.669 29.700 0.150 0.000 0.741 161 E HN 0.304 nan 8.360 nan 0.000 0.458 162 N N 0.998 119.787 118.700 0.149 0.000 2.205 162 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 162 N C 1.397 176.940 175.510 0.055 0.000 1.015 162 N CA 1.043 54.179 53.050 0.142 0.000 0.862 162 N CB -0.109 38.500 38.487 0.205 0.000 0.986 162 N HN 0.340 nan 8.380 nan 0.000 0.429 163 E N 0.287 120.503 120.200 0.026 0.000 2.058 163 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 163 E C 0.991 177.566 176.600 -0.041 0.000 0.997 163 E CA 1.016 57.416 56.400 0.002 0.000 0.801 163 E CB -0.068 29.624 29.700 -0.013 0.000 0.746 163 E HN 0.350 nan 8.360 nan 0.000 0.450 164 D N -0.047 120.292 120.400 -0.102 0.000 2.117 164 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 164 D C 1.872 178.029 176.300 -0.237 0.000 0.982 164 D CA 1.071 54.965 54.000 -0.176 0.000 0.828 164 D CB -0.261 40.390 40.800 -0.249 0.000 0.967 164 D HN 0.298 nan 8.370 nan 0.000 0.464 165 H N -0.220 118.676 119.070 -0.290 0.000 2.387 165 H HA -0.075 4.481 4.556 0.000 0.000 0.299 165 H C 1.901 176.988 175.328 -0.400 0.000 1.090 165 H CA 0.711 56.424 56.048 -0.557 0.000 1.332 165 H CB 0.056 29.033 29.762 -1.309 0.000 1.386 165 H HN 0.016 nan 8.280 nan 0.000 0.516 166 L N 0.618 121.790 121.223 -0.084 0.000 2.027 166 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 166 L C 2.364 179.274 176.870 0.066 0.000 1.074 166 L CA 1.862 56.762 54.840 0.099 0.000 0.745 166 L CB -1.024 41.125 42.059 0.150 0.000 0.898 166 L HN 0.239 nan 8.230 nan 0.000 0.433 167 A N -0.705 122.125 122.820 0.017 0.000 1.972 167 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 167 A C 2.314 179.905 177.584 0.011 0.000 1.169 167 A CA 1.896 53.942 52.037 0.016 0.000 0.635 167 A CB -0.579 18.417 19.000 -0.006 0.000 0.810 167 A HN 0.458 nan 8.150 nan 0.000 0.446 168 K N 0.335 120.726 120.400 -0.014 0.000 2.002 168 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 168 K C 1.841 178.471 176.600 0.049 0.000 1.048 168 K CA 1.863 58.149 56.287 -0.001 0.000 0.930 168 K CB -0.290 32.189 32.500 -0.035 0.000 0.714 168 K HN 0.402 nan 8.250 nan 0.000 0.438 169 E N 0.627 120.881 120.200 0.089 0.000 2.097 169 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 169 E C 2.048 178.707 176.600 0.098 0.000 1.000 169 E CA 1.336 57.813 56.400 0.129 0.000 0.804 169 E CB -0.309 29.514 29.700 0.206 0.000 0.740 169 E HN 0.386 nan 8.360 nan 0.000 0.454 170 L N 0.798 122.074 121.223 0.087 0.000 2.456 170 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 170 L C 2.087 178.994 176.870 0.062 0.000 1.148 170 L CA 0.600 55.484 54.840 0.073 0.000 0.825 170 L CB -0.349 41.751 42.059 0.068 0.000 0.937 170 L HN 0.081 nan 8.230 nan 0.000 0.450 171 E N 0.093 120.326 120.200 0.055 0.000 2.265 171 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 171 E C 0.730 177.369 176.600 0.065 0.000 0.996 171 E CA 0.831 57.261 56.400 0.050 0.000 0.832 171 E CB 0.057 29.781 29.700 0.039 0.000 0.756 171 E HN 0.457 nan 8.360 nan 0.000 0.491 172 D N 0.070 120.515 120.400 0.075 0.000 2.325 172 D HA -0.008 4.632 4.640 -0.000 0.000 0.225 172 D C 1.473 177.837 176.300 0.107 0.000 1.096 172 D CA -0.061 53.991 54.000 0.087 0.000 0.844 172 D CB 0.244 41.094 40.800 0.083 0.000 0.925 172 D HN 0.080 nan 8.370 nan 0.000 0.513 173 L N 1.226 122.514 121.223 0.108 0.000 2.064 173 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 173 L C 1.076 178.093 176.870 0.245 0.000 1.077 173 L CA 1.659 56.582 54.840 0.137 0.000 0.766 173 L CB -0.268 41.849 42.059 0.097 0.000 0.890 173 L HN -0.024 nan 8.230 nan 0.000 0.435 174 N N -0.511 118.324 118.700 0.225 0.000 2.314 174 N HA 0.076 4.816 4.740 -0.000 0.000 0.200 174 N C -0.339 175.267 175.510 0.161 0.000 1.135 174 N CA 0.317 53.492 53.050 0.209 0.000 0.835 174 N CB 0.128 38.706 38.487 0.151 0.000 0.989 174 N HN 0.435 nan 8.380 nan 0.000 0.478 175 K N -0.689 119.817 120.400 0.176 0.000 2.207 175 K HA 0.152 4.472 4.320 -0.000 0.000 0.255 175 K C 0.214 176.966 176.600 0.253 0.000 0.941 175 K CA -0.766 55.635 56.287 0.190 0.000 0.825 175 K CB 1.940 34.526 32.500 0.144 0.000 1.119 175 K HN 0.067 nan 8.250 nan 0.000 0.430 176 W N 2.197 123.518 121.300 0.036 0.000 2.364 176 W HA -0.109 4.551 4.660 -0.000 0.000 0.281 176 W C 0.992 177.533 176.519 0.037 0.000 1.219 176 W CA 1.609 58.968 57.345 0.025 0.000 1.220 176 W CB 0.364 29.818 29.460 -0.009 0.000 1.127 176 W HN 0.865 nan 8.180 nan 0.000 0.556 177 G N 0.630 109.539 108.800 0.182 0.000 2.985 177 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 177 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 177 G C 0.416 175.350 174.900 0.057 0.000 1.165 177 G CA -0.499 44.657 45.100 0.095 0.000 0.776 177 G HN 0.100 nan 8.290 nan 0.000 0.541 178 L N 0.908 122.164 121.223 0.054 0.000 2.605 178 L HA 0.012 4.352 4.340 -0.000 0.000 0.296 178 L C -0.072 176.821 176.870 0.039 0.000 1.255 178 L CA 0.024 54.893 54.840 0.049 0.000 0.879 178 L CB 0.515 42.602 42.059 0.046 0.000 1.124 178 L HN 0.051 nan 8.230 nan 0.000 0.507 179 N N 4.577 123.313 118.700 0.060 0.000 2.609 179 N HA 0.077 4.817 4.740 -0.000 0.000 0.234 179 N C 0.561 176.100 175.510 0.049 0.000 1.001 179 N CA -0.318 52.779 53.050 0.079 0.000 0.926 179 N CB 0.943 39.481 38.487 0.086 0.000 1.130 179 N HN 0.739 nan 8.380 nan 0.000 0.510 180 I N 3.385 123.944 120.570 -0.019 0.000 2.493 180 I HA -0.052 4.118 4.170 -0.000 0.000 0.254 180 I C 1.112 177.079 176.117 -0.250 0.000 1.160 180 I CA 1.079 62.295 61.300 -0.140 0.000 1.445 180 I CB -0.135 37.756 38.000 -0.181 0.000 1.086 180 I HN 0.413 nan 8.210 nan 0.000 0.433 181 F N 0.480 120.319 119.950 -0.185 0.000 2.171 181 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 181 F C 2.324 177.981 175.800 -0.239 0.000 1.090 181 F CA 1.265 59.115 58.000 -0.249 0.000 1.293 181 F CB -1.042 37.763 39.000 -0.324 0.000 1.013 181 F HN 0.135 nan 8.300 nan 0.000 0.486 182 N N 0.386 119.072 118.700 -0.023 0.000 2.142 182 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 182 N C 2.153 177.552 175.510 -0.186 0.000 1.023 182 N CA 1.165 54.100 53.050 -0.190 0.000 0.852 182 N CB -0.796 37.690 38.487 -0.002 0.000 0.998 182 N HN 0.087 nan 8.380 nan 0.000 0.424 183 V N 1.644 121.553 119.914 -0.009 0.000 2.332 183 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 183 V C 2.394 178.485 176.094 -0.005 0.000 1.055 183 V CA 1.933 64.267 62.300 0.058 0.000 1.038 183 V CB -1.010 30.841 31.823 0.045 0.000 0.651 183 V HN 0.316 nan 8.190 nan 0.000 0.450 184 A N 0.341 123.104 122.820 -0.095 0.000 1.902 184 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 184 A C 2.417 179.929 177.584 -0.121 0.000 1.181 184 A CA 1.908 53.878 52.037 -0.112 0.000 0.623 184 A CB -1.166 17.736 19.000 -0.164 0.000 0.818 184 A HN 0.539 nan 8.150 nan 0.000 0.443 185 G N -1.844 106.824 108.800 -0.220 0.000 2.408 185 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 185 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 185 G C 1.211 175.985 174.900 -0.211 0.000 1.150 185 G CA 1.046 45.965 45.100 -0.302 0.000 0.776 185 G HN 0.542 nan 8.290 nan 0.000 0.542 186 Y N 0.977 121.294 120.300 0.028 0.000 2.490 186 Y HA 0.210 4.760 4.550 0.000 0.000 0.281 186 Y C 2.215 178.182 175.900 0.112 0.000 1.174 186 Y CA -0.079 58.060 58.100 0.065 0.000 1.295 186 Y CB 0.213 38.721 38.460 0.081 0.000 1.062 186 Y HN 0.266 nan 8.280 nan 0.000 0.522 187 S N -1.737 114.098 115.700 0.225 0.000 2.663 187 S HA 0.101 4.571 4.470 -0.000 0.000 0.243 187 S C 0.285 175.047 174.600 0.271 0.000 1.009 187 S CA -0.222 58.139 58.200 0.268 0.000 0.988 187 S CB -0.705 62.634 63.200 0.232 0.000 0.896 187 S HN 0.556 nan 8.310 nan 0.000 0.502 188 H N 2.655 121.784 119.070 0.098 0.000 2.713 188 H HA -0.172 4.385 4.556 0.000 0.000 0.311 188 H C -0.594 174.721 175.328 -0.021 0.000 1.175 188 H CA 1.068 57.146 56.048 0.049 0.000 1.143 188 H CB -1.806 28.010 29.762 0.090 0.000 1.434 188 H HN 0.654 nan 8.280 nan 0.000 0.418 189 N N 0.132 118.743 118.700 -0.148 0.000 2.756 189 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 189 N C -0.304 175.105 175.510 -0.168 0.000 1.062 189 N CA 1.128 54.069 53.050 -0.182 0.000 0.696 189 N CB -0.542 37.795 38.487 -0.249 0.000 0.946 189 N HN 0.603 nan 8.380 nan 0.000 0.548 190 R N -0.163 120.256 120.500 -0.135 0.000 2.834 190 R HA 0.175 4.514 4.340 -0.000 0.000 0.362 190 R C -1.568 174.661 176.300 -0.118 0.000 1.147 190 R CA -1.004 54.967 56.100 -0.214 0.000 1.125 190 R CB 0.867 30.873 30.300 -0.490 0.000 1.361 190 R HN 0.220 nan 8.270 nan 0.000 0.598 191 P HA -0.153 nan 4.420 nan 0.000 0.217 191 P C 1.348 178.595 177.300 -0.087 0.000 1.150 191 P CA 0.674 63.721 63.100 -0.089 0.000 0.832 191 P CB 0.438 32.051 31.700 -0.146 0.000 0.787 192 L N -0.056 121.080 121.223 -0.144 0.000 2.068 192 L HA -0.023 4.316 4.340 -0.000 0.000 0.204 192 L C 2.300 179.127 176.870 -0.073 0.000 1.076 192 L CA 2.220 56.974 54.840 -0.143 0.000 0.753 192 L CB -1.715 40.202 42.059 -0.237 0.000 0.910 192 L HN -0.110 nan 8.230 nan 0.000 0.439 193 T N -0.941 113.552 114.554 -0.102 0.000 2.635 193 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 193 T C 1.956 176.752 174.700 0.160 0.000 1.040 193 T CA 1.953 64.030 62.100 -0.039 0.000 1.156 193 T CB -0.809 67.947 68.868 -0.187 0.000 0.863 193 T HN 0.492 nan 8.240 nan 0.000 0.430 194 C N 0.304 119.716 119.300 0.187 0.000 2.466 194 C HA 0.142 4.602 4.460 -0.000 0.000 0.278 194 C C 2.611 177.744 174.990 0.238 0.000 1.288 194 C CA -0.315 58.885 59.018 0.303 0.000 1.722 194 C CB -1.151 26.765 27.740 0.294 0.000 2.017 194 C HN 0.480 nan 8.230 nan 0.000 0.488 195 I N 0.573 121.226 120.570 0.138 0.000 2.315 195 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 195 I C 2.388 178.596 176.117 0.153 0.000 1.117 195 I CA 1.641 63.003 61.300 0.104 0.000 1.404 195 I CB -0.296 37.727 38.000 0.038 0.000 1.071 195 I HN 0.192 nan 8.210 nan 0.000 0.419 196 M N -1.284 118.437 119.600 0.203 0.000 2.132 196 M HA -0.234 4.246 4.480 -0.000 0.000 0.263 196 M C 2.352 178.938 176.300 0.478 0.000 1.065 196 M CA 1.689 57.183 55.300 0.324 0.000 1.122 196 M CB -1.398 31.340 32.600 0.229 0.000 1.365 196 M HN 0.288 nan 8.290 nan 0.000 0.411 197 Y N 1.271 121.795 120.300 0.374 0.000 2.145 197 Y HA -0.177 4.372 4.550 -0.000 0.000 0.286 197 Y C 2.455 178.439 175.900 0.140 0.000 1.145 197 Y CA 1.753 60.026 58.100 0.288 0.000 1.148 197 Y CB -0.659 37.977 38.460 0.294 0.000 0.981 197 Y HN 0.210 nan 8.280 nan 0.000 0.507 198 A N 0.269 123.130 122.820 0.068 0.000 1.883 198 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 198 A C 2.369 179.904 177.584 -0.082 0.000 1.186 198 A CA 2.097 54.100 52.037 -0.058 0.000 0.624 198 A CB -1.198 17.810 19.000 0.014 0.000 0.822 198 A HN 0.533 nan 8.150 nan 0.000 0.444 199 I N -1.859 118.693 120.570 -0.030 0.000 2.163 199 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 199 I C 2.306 178.434 176.117 0.019 0.000 1.085 199 I CA 1.459 62.681 61.300 -0.130 0.000 1.347 199 I CB -0.412 37.555 38.000 -0.054 0.000 1.044 199 I HN 0.283 nan 8.210 nan 0.000 0.408 200 F N 1.100 120.971 119.950 -0.131 0.000 2.134 200 F HA -0.230 4.296 4.527 -0.000 0.000 0.299 200 F C 2.717 178.392 175.800 -0.208 0.000 1.097 200 F CA 1.456 59.351 58.000 -0.176 0.000 1.264 200 F CB -0.825 37.944 39.000 -0.386 0.000 1.001 200 F HN 0.108 nan 8.300 nan 0.000 0.479 201 Q N -0.430 119.295 119.800 -0.124 0.000 2.050 201 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 201 Q C 2.128 178.065 176.000 -0.105 0.000 0.980 201 Q CA 1.684 57.377 55.803 -0.184 0.000 0.840 201 Q CB -0.347 28.187 28.738 -0.339 0.000 0.898 201 Q HN 0.309 nan 8.270 nan 0.000 0.424 202 E N 1.295 121.442 120.200 -0.088 0.000 2.114 202 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 202 E C 1.263 177.865 176.600 0.003 0.000 1.008 202 E CA 1.472 57.855 56.400 -0.029 0.000 0.810 202 E CB 0.066 29.756 29.700 -0.016 0.000 0.739 202 E HN 0.162 nan 8.360 nan 0.000 0.456 203 R N 0.060 120.550 120.500 -0.016 0.000 2.359 203 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 203 R C -0.126 176.148 176.300 -0.044 0.000 0.913 203 R CA 0.573 56.668 56.100 -0.010 0.000 1.075 203 R CB 0.194 30.483 30.300 -0.018 0.000 1.087 203 R HN 0.177 nan 8.270 nan 0.000 0.515 204 D N 0.719 121.089 120.400 -0.051 0.000 2.811 204 D HA -0.215 4.425 4.640 -0.000 0.000 0.231 204 D C 0.679 176.946 176.300 -0.054 0.000 1.157 204 D CA 0.650 54.619 54.000 -0.052 0.000 0.716 204 D CB -0.790 39.981 40.800 -0.049 0.000 1.077 204 D HN 0.341 nan 8.370 nan 0.000 0.428 205 L N -0.362 120.824 121.223 -0.062 0.000 2.156 205 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 205 L C 2.678 179.647 176.870 0.165 0.000 1.095 205 L CA 0.602 55.441 54.840 -0.002 0.000 0.770 205 L CB -0.149 41.694 42.059 -0.360 0.000 0.914 205 L HN 0.174 nan 8.230 nan 0.000 0.439 206 L N -0.470 120.832 121.223 0.133 0.000 2.056 206 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 206 L C 2.567 179.491 176.870 0.090 0.000 1.078 206 L CA 1.392 56.313 54.840 0.134 0.000 0.749 206 L CB -0.499 41.590 42.059 0.049 0.000 0.901 206 L HN 0.186 nan 8.230 nan 0.000 0.433 207 K N -0.413 120.004 120.400 0.027 0.000 2.001 207 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 207 K C 2.135 178.701 176.600 -0.056 0.000 1.048 207 K CA 1.783 58.066 56.287 -0.007 0.000 0.932 207 K CB -0.375 32.109 32.500 -0.026 0.000 0.715 207 K HN 0.207 nan 8.250 nan 0.000 0.437 208 T N 0.783 115.259 114.554 -0.131 0.000 2.699 208 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 208 T C 1.135 175.557 174.700 -0.465 0.000 1.036 208 T CA 1.419 63.306 62.100 -0.354 0.000 1.147 208 T CB -0.174 68.372 68.868 -0.536 0.000 0.862 208 T HN 0.090 nan 8.240 nan 0.000 0.446 209 F N 0.488 120.459 119.950 0.035 0.000 2.639 209 F HA 0.429 4.956 4.527 -0.000 0.000 0.302 209 F C 0.895 176.741 175.800 0.076 0.000 1.097 209 F CA -0.728 57.310 58.000 0.062 0.000 1.294 209 F CB -0.206 38.853 39.000 0.098 0.000 1.027 209 F HN -0.128 nan 8.300 nan 0.000 0.550 210 R N 0.784 121.377 120.500 0.156 0.000 3.333 210 R HA -0.201 4.139 4.340 -0.000 0.000 0.256 210 R C -0.638 175.749 176.300 0.145 0.000 1.010 210 R CA 0.298 56.468 56.100 0.116 0.000 0.680 210 R CB -2.387 27.964 30.300 0.086 0.000 1.102 210 R HN 0.296 nan 8.270 nan 0.000 0.440 211 I N 0.580 121.257 120.570 0.179 0.000 2.352 211 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 211 I C 1.161 177.354 176.117 0.127 0.000 1.036 211 I CA -0.095 61.307 61.300 0.171 0.000 1.336 211 I CB 1.623 39.763 38.000 0.233 0.000 1.407 211 I HN 0.095 nan 8.210 nan 0.000 0.497 212 S N 4.020 119.782 115.700 0.103 0.000 2.537 212 S HA 0.012 4.482 4.470 -0.000 0.000 0.286 212 S C 1.383 176.060 174.600 0.128 0.000 1.299 212 S CA -0.265 57.986 58.200 0.087 0.000 1.067 212 S CB 0.709 63.937 63.200 0.047 0.000 0.864 212 S HN 0.699 nan 8.310 nan 0.000 0.494 213 S N 3.974 119.750 115.700 0.126 0.000 2.383 213 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 213 S C 1.360 176.030 174.600 0.117 0.000 1.030 213 S CA 1.527 59.826 58.200 0.165 0.000 1.002 213 S CB -0.413 62.884 63.200 0.161 0.000 0.829 213 S HN 0.818 nan 8.310 nan 0.000 0.467 214 D N 0.960 121.400 120.400 0.067 0.000 2.097 214 D HA -0.059 4.580 4.640 -0.000 0.000 0.195 214 D C 2.110 178.440 176.300 0.049 0.000 0.989 214 D CA 1.327 55.349 54.000 0.037 0.000 0.827 214 D CB -0.804 40.000 40.800 0.007 0.000 0.966 214 D HN 0.316 nan 8.370 nan 0.000 0.456 215 T N 0.598 115.178 114.554 0.044 0.000 2.777 215 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 215 T C 1.702 176.458 174.700 0.094 0.000 1.040 215 T CA 0.488 62.608 62.100 0.034 0.000 1.141 215 T CB -0.437 68.433 68.868 0.003 0.000 0.868 215 T HN 0.075 nan 8.240 nan 0.000 0.444 216 F N 1.967 121.906 119.950 -0.018 0.000 2.069 216 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 216 F C 1.976 177.778 175.800 0.003 0.000 1.113 216 F CA 1.113 59.095 58.000 -0.030 0.000 1.214 216 F CB -0.342 38.648 39.000 -0.017 0.000 0.978 216 F HN 0.028 nan 8.300 nan 0.000 0.474 217 I N -0.043 120.573 120.570 0.075 0.000 2.226 217 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 217 I C 2.284 178.383 176.117 -0.029 0.000 1.100 217 I CA 1.735 63.028 61.300 -0.012 0.000 1.374 217 I CB -1.892 36.107 38.000 -0.003 0.000 1.057 217 I HN 0.191 nan 8.210 nan 0.000 0.413 218 T N 0.226 114.794 114.554 0.024 0.000 2.746 218 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 218 T C 1.879 176.570 174.700 -0.015 0.000 1.039 218 T CA 1.396 63.521 62.100 0.041 0.000 1.142 218 T CB -0.598 68.363 68.868 0.154 0.000 0.866 218 T HN 0.313 nan 8.240 nan 0.000 0.444 219 Y N 1.436 121.650 120.300 -0.143 0.000 2.145 219 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 219 Y C 2.337 178.089 175.900 -0.247 0.000 1.145 219 Y CA 1.293 59.277 58.100 -0.193 0.000 1.148 219 Y CB -0.262 38.044 38.460 -0.258 0.000 0.981 219 Y HN -0.001 nan 8.280 nan 0.000 0.507 220 M N -0.330 119.126 119.600 -0.240 0.000 2.132 220 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 220 M C 2.230 178.370 176.300 -0.267 0.000 1.065 220 M CA 1.655 56.766 55.300 -0.316 0.000 1.122 220 M CB -1.066 31.262 32.600 -0.453 0.000 1.365 220 M HN 0.460 nan 8.290 nan 0.000 0.411 221 M N -0.770 118.702 119.600 -0.213 0.000 2.108 221 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 221 M C 1.987 178.186 176.300 -0.167 0.000 1.066 221 M CA 1.747 56.933 55.300 -0.191 0.000 1.107 221 M CB -0.783 31.732 32.600 -0.142 0.000 1.356 221 M HN 0.240 nan 8.290 nan 0.000 0.406 222 T N 0.721 115.159 114.554 -0.194 0.000 2.896 222 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 222 T C 1.658 176.279 174.700 -0.132 0.000 1.050 222 T CA 0.799 62.817 62.100 -0.137 0.000 1.140 222 T CB -0.195 68.568 68.868 -0.174 0.000 0.877 222 T HN 0.215 nan 8.240 nan 0.000 0.457 223 L N 1.734 122.730 121.223 -0.378 0.000 2.012 223 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 223 L C 2.462 179.339 176.870 0.010 0.000 1.073 223 L CA 2.044 56.706 54.840 -0.297 0.000 0.748 223 L CB -0.625 41.188 42.059 -0.411 0.000 0.891 223 L HN 0.290 nan 8.230 nan 0.000 0.431 224 E N -0.863 119.318 120.200 -0.031 0.000 2.085 224 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 224 E C 1.648 178.301 176.600 0.088 0.000 0.994 224 E CA 1.560 57.983 56.400 0.037 0.000 0.801 224 E CB -0.150 29.480 29.700 -0.117 0.000 0.743 224 E HN 0.537 nan 8.360 nan 0.000 0.453 225 D N -0.475 119.933 120.400 0.015 0.000 2.311 225 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 225 D C 1.043 177.326 176.300 -0.029 0.000 0.972 225 D CA 0.983 54.974 54.000 -0.015 0.000 0.887 225 D CB -0.195 40.571 40.800 -0.056 0.000 0.915 225 D HN 0.407 nan 8.370 nan 0.000 0.497 226 H N -1.724 117.334 119.070 -0.019 0.000 2.539 226 H HA 0.121 4.677 4.556 -0.000 0.000 0.269 226 H C -0.247 175.077 175.328 -0.007 0.000 0.980 226 H CA -0.034 55.995 56.048 -0.032 0.000 1.152 226 H CB -0.003 29.690 29.762 -0.115 0.000 1.407 226 H HN 0.100 nan 8.280 nan 0.000 0.564 227 Y N 0.695 121.065 120.300 0.118 0.000 2.309 227 Y HA 0.089 4.639 4.550 -0.000 0.000 0.327 227 Y C 0.607 176.627 175.900 0.199 0.000 1.172 227 Y CA -0.201 57.974 58.100 0.125 0.000 1.280 227 Y CB 0.474 38.937 38.460 0.005 0.000 1.234 227 Y HN 0.234 nan 8.280 nan 0.000 0.512 228 H N 1.488 120.636 119.070 0.130 0.000 2.723 228 H HA 0.072 4.628 4.556 -0.000 0.000 0.294 228 H C 0.779 176.143 175.328 0.059 0.000 1.079 228 H CA 0.083 56.172 56.048 0.068 0.000 1.411 228 H CB 1.097 30.904 29.762 0.075 0.000 1.439 228 H HN 0.807 nan 8.280 nan 0.000 0.474 229 S N 1.743 117.509 115.700 0.110 0.000 2.481 229 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 229 S C 1.256 175.883 174.600 0.045 0.000 0.996 229 S CA 0.839 59.067 58.200 0.047 0.000 0.942 229 S CB 0.038 63.233 63.200 -0.009 0.000 0.768 229 S HN 0.748 nan 8.310 nan 0.000 0.520 230 D N 1.130 121.572 120.400 0.070 0.000 2.328 230 D HA 0.081 4.721 4.640 -0.000 0.000 0.226 230 D C 0.092 176.444 176.300 0.086 0.000 1.066 230 D CA -0.172 53.864 54.000 0.060 0.000 0.861 230 D CB -0.230 40.594 40.800 0.040 0.000 0.912 230 D HN 0.298 nan 8.370 nan 0.000 0.521 231 V N 1.188 121.172 119.914 0.117 0.000 2.407 231 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 231 V C 1.440 177.566 176.094 0.054 0.000 1.037 231 V CA -0.216 62.144 62.300 0.101 0.000 0.900 231 V CB 1.194 33.095 31.823 0.129 0.000 0.983 231 V HN 0.214 nan 8.190 nan 0.000 0.459 232 A N 4.011 126.852 122.820 0.036 0.000 1.969 232 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 232 A C 1.705 179.304 177.584 0.026 0.000 1.169 232 A CA 1.711 53.759 52.037 0.018 0.000 0.635 232 A CB -0.225 18.773 19.000 -0.002 0.000 0.810 232 A HN 0.938 nan 8.150 nan 0.000 0.445 233 Y N -1.340 118.856 120.300 -0.174 0.000 2.678 233 Y HA 0.233 4.783 4.550 0.000 0.000 0.274 233 Y C 0.791 176.451 175.900 -0.400 0.000 1.114 233 Y CA 0.275 58.196 58.100 -0.298 0.000 1.274 233 Y CB 0.236 38.372 38.460 -0.541 0.000 1.438 233 Y HN 0.333 nan 8.280 nan 0.000 0.493 234 H N 2.302 121.273 119.070 -0.166 0.000 3.268 234 H HA 0.167 4.723 4.556 -0.000 0.000 0.213 234 H C -0.696 174.601 175.328 -0.051 0.000 1.858 234 H CA 0.026 55.911 56.048 -0.272 0.000 1.386 234 H CB -1.007 28.365 29.762 -0.650 0.000 1.734 234 H HN 0.402 nan 8.280 nan 0.000 0.612 235 N N -1.855 116.840 118.700 -0.008 0.000 3.002 235 N HA 0.087 4.827 4.740 -0.000 0.000 0.331 235 N C 1.142 176.527 175.510 -0.209 0.000 1.384 235 N CA -0.384 52.708 53.050 0.070 0.000 0.780 235 N CB 0.457 38.955 38.487 0.017 0.000 1.492 235 N HN 0.038 nan 8.380 nan 0.000 0.608 236 S N -0.887 114.626 115.700 -0.312 0.000 2.447 236 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 236 S C 1.524 175.856 174.600 -0.447 0.000 1.006 236 S CA 0.525 58.327 58.200 -0.662 0.000 0.957 236 S CB -0.575 62.384 63.200 -0.401 0.000 0.773 236 S HN 0.490 nan 8.310 nan 0.000 0.507 237 L N 1.559 122.614 121.223 -0.280 0.000 2.056 237 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 237 L C 2.464 179.235 176.870 -0.166 0.000 1.078 237 L CA 2.330 57.036 54.840 -0.224 0.000 0.749 237 L CB -0.965 40.962 42.059 -0.220 0.000 0.901 237 L HN 0.548 nan 8.230 nan 0.000 0.433 238 H N -0.445 118.427 119.070 -0.330 0.000 2.321 238 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 238 H C 2.047 177.155 175.328 -0.366 0.000 1.087 238 H CA 1.855 57.593 56.048 -0.516 0.000 1.319 238 H CB -0.240 29.050 29.762 -0.787 0.000 1.379 238 H HN 0.395 nan 8.280 nan 0.000 0.501 239 A N 1.069 123.566 122.820 -0.539 0.000 1.883 239 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 239 A C 2.686 180.061 177.584 -0.349 0.000 1.186 239 A CA 2.055 53.798 52.037 -0.489 0.000 0.624 239 A CB -1.501 16.998 19.000 -0.835 0.000 0.822 239 A HN 0.662 nan 8.150 nan 0.000 0.444 240 A N -0.018 122.606 122.820 -0.327 0.000 1.883 240 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 240 A C 1.864 179.341 177.584 -0.178 0.000 1.186 240 A CA 2.347 54.262 52.037 -0.204 0.000 0.624 240 A CB -0.801 18.088 19.000 -0.184 0.000 0.822 240 A HN 0.574 nan 8.150 nan 0.000 0.444 241 D N -0.599 119.667 120.400 -0.223 0.000 2.117 241 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 241 D C 1.741 177.878 176.300 -0.272 0.000 0.987 241 D CA 1.626 55.493 54.000 -0.222 0.000 0.829 241 D CB -0.118 40.536 40.800 -0.243 0.000 0.961 241 D HN 0.153 nan 8.370 nan 0.000 0.460 242 V N 0.523 120.222 119.914 -0.358 0.000 2.427 242 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 242 V C 2.528 178.518 176.094 -0.173 0.000 1.051 242 V CA 1.557 63.668 62.300 -0.314 0.000 1.048 242 V CB -0.773 30.792 31.823 -0.430 0.000 0.666 242 V HN 0.336 nan 8.190 nan 0.000 0.456 243 A N -0.737 122.008 122.820 -0.124 0.000 1.873 243 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 243 A C 2.261 179.870 177.584 0.042 0.000 1.186 243 A CA 1.781 53.810 52.037 -0.013 0.000 0.616 243 A CB -0.524 18.488 19.000 0.020 0.000 0.823 243 A HN 0.478 nan 8.150 nan 0.000 0.442 244 Q N 0.283 120.088 119.800 0.007 0.000 2.119 244 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 244 Q C 2.175 178.228 176.000 0.089 0.000 0.972 244 Q CA 1.923 57.766 55.803 0.067 0.000 0.847 244 Q CB -0.230 28.515 28.738 0.011 0.000 0.903 244 Q HN 0.598 nan 8.270 nan 0.000 0.433 245 S N 0.019 115.696 115.700 -0.038 0.000 2.383 245 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 245 S C 1.965 176.665 174.600 0.166 0.000 1.026 245 S CA 1.540 59.724 58.200 -0.027 0.000 0.981 245 S CB -0.348 62.706 63.200 -0.243 0.000 0.818 245 S HN 0.450 nan 8.310 nan 0.000 0.472 246 T N 0.905 115.509 114.554 0.082 0.000 2.746 246 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 246 T C 1.720 176.503 174.700 0.138 0.000 1.039 246 T CA 1.789 63.935 62.100 0.077 0.000 1.142 246 T CB -0.478 68.401 68.868 0.019 0.000 0.866 246 T HN 0.639 nan 8.240 nan 0.000 0.444 247 H N 1.060 120.180 119.070 0.083 0.000 2.352 247 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 247 H C 1.929 177.338 175.328 0.134 0.000 1.097 247 H CA 1.533 57.640 56.048 0.097 0.000 1.311 247 H CB -0.586 29.233 29.762 0.094 0.000 1.377 247 H HN 0.157 nan 8.280 nan 0.000 0.504 248 V N 0.651 120.585 119.914 0.034 0.000 2.307 248 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 248 V C 2.714 178.873 176.094 0.107 0.000 1.045 248 V CA 1.803 64.139 62.300 0.060 0.000 1.024 248 V CB -0.614 31.415 31.823 0.345 0.000 0.651 248 V HN 0.413 nan 8.190 nan 0.000 0.449 249 L N -0.778 120.557 121.223 0.187 0.000 2.141 249 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 249 L C 2.370 179.360 176.870 0.200 0.000 1.094 249 L CA 1.161 56.116 54.840 0.190 0.000 0.763 249 L CB -0.498 41.627 42.059 0.109 0.000 0.908 249 L HN 0.300 nan 8.230 nan 0.000 0.437 250 L N -0.913 120.384 121.223 0.124 0.000 2.191 250 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 250 L C 2.177 179.137 176.870 0.151 0.000 1.103 250 L CA 0.961 55.886 54.840 0.143 0.000 0.769 250 L CB -0.225 41.881 42.059 0.079 0.000 0.908 250 L HN 0.160 nan 8.230 nan 0.000 0.438 251 S N -1.777 113.960 115.700 0.061 0.000 2.575 251 S HA -0.005 4.465 4.470 -0.000 0.000 0.215 251 S C 0.850 175.486 174.600 0.060 0.000 0.966 251 S CA -0.059 58.164 58.200 0.039 0.000 0.911 251 S CB -0.101 63.075 63.200 -0.039 0.000 0.780 251 S HN 0.336 nan 8.310 nan 0.000 0.514 252 T N 3.535 118.152 114.554 0.104 0.000 2.933 252 T HA 0.055 4.404 4.350 -0.000 0.000 0.306 252 T C -1.687 173.041 174.700 0.047 0.000 1.045 252 T CA -1.182 60.971 62.100 0.090 0.000 1.143 252 T CB 0.670 69.636 68.868 0.163 0.000 1.003 252 T HN 0.042 nan 8.240 nan 0.000 0.540 253 P HA -0.042 nan 4.420 nan 0.000 0.216 253 P C 1.269 178.553 177.300 -0.026 0.000 1.150 253 P CA 1.176 64.273 63.100 -0.005 0.000 0.837 253 P CB -0.072 31.620 31.700 -0.013 0.000 0.786 254 A N -1.004 121.790 122.820 -0.042 0.000 2.076 254 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 254 A C 1.872 179.400 177.584 -0.094 0.000 1.160 254 A CA 1.362 53.350 52.037 -0.081 0.000 0.653 254 A CB -1.399 17.527 19.000 -0.124 0.000 0.801 254 A HN 0.211 nan 8.150 nan 0.000 0.455 255 L N -0.905 120.285 121.223 -0.055 0.000 2.808 255 L HA 0.169 4.509 4.340 -0.000 0.000 0.246 255 L C 0.088 176.905 176.870 -0.089 0.000 1.153 255 L CA -0.464 54.322 54.840 -0.090 0.000 0.956 255 L CB -0.077 42.022 42.059 0.067 0.000 1.270 255 L HN 0.188 nan 8.230 nan 0.000 0.528 256 D N 1.041 121.414 120.400 -0.046 0.000 2.583 256 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 256 D C 1.320 177.579 176.300 -0.069 0.000 1.128 256 D CA 1.148 55.128 54.000 -0.033 0.000 0.859 256 D CB 0.789 41.574 40.800 -0.025 0.000 1.169 256 D HN 0.293 nan 8.370 nan 0.000 0.481 257 A N 2.078 124.871 122.820 -0.044 0.000 3.420 257 A HA -0.280 4.040 4.320 -0.000 0.000 0.269 257 A C 1.859 179.373 177.584 -0.117 0.000 1.122 257 A CA 1.423 53.428 52.037 -0.054 0.000 1.023 257 A CB -1.967 17.006 19.000 -0.045 0.000 1.099 257 A HN 0.473 nan 8.150 nan 0.000 0.860 258 V N -1.675 118.090 119.914 -0.249 0.000 2.295 258 V HA -0.064 4.056 4.120 -0.000 0.000 0.246 258 V C 1.320 177.164 176.094 -0.418 0.000 1.049 258 V CA 2.144 64.164 62.300 -0.466 0.000 1.024 258 V CB -0.560 30.744 31.823 -0.866 0.000 0.648 258 V HN 0.546 nan 8.190 nan 0.000 0.447 259 F N 0.491 120.459 119.950 0.031 0.000 2.399 259 F HA 0.475 5.002 4.527 -0.000 0.000 0.334 259 F C 0.963 176.793 175.800 0.049 0.000 1.097 259 F CA -1.089 56.938 58.000 0.045 0.000 1.076 259 F CB 0.653 39.685 39.000 0.054 0.000 1.162 259 F HN -0.027 nan 8.300 nan 0.000 0.495 260 T N -2.097 112.612 114.554 0.259 0.000 2.766 260 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 260 T C 0.764 175.579 174.700 0.191 0.000 1.024 260 T CA -0.620 61.587 62.100 0.178 0.000 1.018 260 T CB 0.695 69.657 68.868 0.158 0.000 1.002 260 T HN 0.501 nan 8.240 nan 0.000 0.532 261 D N -0.080 120.424 120.400 0.173 0.000 2.178 261 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 261 D C 1.855 178.382 176.300 0.377 0.000 0.974 261 D CA 0.587 54.724 54.000 0.228 0.000 0.841 261 D CB -0.286 40.579 40.800 0.108 0.000 0.953 261 D HN 0.381 nan 8.370 nan 0.000 0.478 262 L N 1.196 122.632 121.223 0.355 0.000 2.093 262 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 262 L C 1.874 178.763 176.870 0.032 0.000 1.085 262 L CA 1.637 56.566 54.840 0.149 0.000 0.755 262 L CB -0.322 41.804 42.059 0.112 0.000 0.904 262 L HN -0.056 nan 8.230 nan 0.000 0.435 263 E N -0.592 119.667 120.200 0.099 0.000 2.106 263 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 263 E C 2.270 178.864 176.600 -0.010 0.000 0.984 263 E CA 1.429 57.864 56.400 0.059 0.000 0.806 263 E CB -0.163 29.619 29.700 0.136 0.000 0.750 263 E HN 0.513 nan 8.360 nan 0.000 0.458 264 I N 0.798 121.392 120.570 0.040 0.000 2.179 264 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 264 I C 2.443 178.560 176.117 -0.001 0.000 1.088 264 I CA 0.644 61.954 61.300 0.018 0.000 1.357 264 I CB -0.159 37.886 38.000 0.076 0.000 1.051 264 I HN 0.144 nan 8.210 nan 0.000 0.409 265 L N 1.160 122.374 121.223 -0.015 0.000 1.989 265 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 265 L C 2.583 179.476 176.870 0.038 0.000 1.071 265 L CA 2.254 57.050 54.840 -0.072 0.000 0.749 265 L CB -0.828 41.060 42.059 -0.285 0.000 0.890 265 L HN 0.200 nan 8.230 nan 0.000 0.431 266 A N -0.435 122.375 122.820 -0.018 0.000 1.883 266 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 266 A C 2.453 180.123 177.584 0.144 0.000 1.186 266 A CA 2.190 54.264 52.037 0.060 0.000 0.624 266 A CB -1.306 17.708 19.000 0.023 0.000 0.822 266 A HN 0.624 nan 8.150 nan 0.000 0.444 267 A N -0.239 122.617 122.820 0.059 0.000 1.877 267 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 267 A C 2.131 179.774 177.584 0.099 0.000 1.186 267 A CA 1.551 53.608 52.037 0.034 0.000 0.620 267 A CB -0.594 18.360 19.000 -0.077 0.000 0.822 267 A HN 0.503 nan 8.150 nan 0.000 0.443 268 I N -2.033 118.627 120.570 0.150 0.000 2.252 268 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 268 I C 2.326 178.638 176.117 0.324 0.000 1.102 268 I CA 1.323 62.760 61.300 0.227 0.000 1.385 268 I CB -0.319 37.839 38.000 0.264 0.000 1.064 268 I HN 0.422 nan 8.210 nan 0.000 0.414 269 F N 1.914 122.011 119.950 0.245 0.000 2.134 269 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 269 F C 2.496 178.386 175.800 0.150 0.000 1.097 269 F CA 1.339 59.481 58.000 0.236 0.000 1.264 269 F CB -0.359 38.813 39.000 0.286 0.000 1.001 269 F HN 0.006 nan 8.300 nan 0.000 0.479 270 A N 0.648 123.582 122.820 0.190 0.000 1.873 270 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 270 A C 2.461 180.063 177.584 0.030 0.000 1.193 270 A CA 2.294 54.378 52.037 0.078 0.000 0.629 270 A CB -1.695 17.381 19.000 0.127 0.000 0.826 270 A HN 0.538 nan 8.150 nan 0.000 0.447 271 A N -0.257 122.580 122.820 0.028 0.000 1.883 271 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 271 A C 2.546 180.187 177.584 0.094 0.000 1.186 271 A CA 2.485 54.517 52.037 -0.008 0.000 0.624 271 A CB -1.161 17.812 19.000 -0.044 0.000 0.822 271 A HN 1.219 nan 8.150 nan 0.000 0.444 272 A N 0.424 123.252 122.820 0.013 0.000 1.908 272 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 272 A C 2.097 179.659 177.584 -0.036 0.000 1.181 272 A CA 1.735 53.750 52.037 -0.036 0.000 0.627 272 A CB -0.767 18.203 19.000 -0.050 0.000 0.818 272 A HN 1.113 nan 8.150 nan 0.000 0.445 273 I N -3.127 117.346 120.570 -0.162 0.000 3.603 273 I HA -0.000 4.170 4.170 -0.000 0.000 0.297 273 I C 1.997 178.062 176.117 -0.086 0.000 1.269 273 I CA 0.936 62.128 61.300 -0.180 0.000 1.361 273 I CB -0.581 37.153 38.000 -0.443 0.000 1.063 273 I HN 0.512 nan 8.210 nan 0.000 0.448 274 H N 0.127 119.155 119.070 -0.071 0.000 2.521 274 H HA -0.040 4.516 4.556 -0.000 0.000 0.286 274 H C 0.141 175.321 175.328 -0.246 0.000 1.034 274 H CA 1.078 57.094 56.048 -0.054 0.000 1.278 274 H CB -0.221 29.538 29.762 -0.006 0.000 1.386 274 H HN 0.389 nan 8.280 nan 0.000 0.567 275 D N 1.104 120.960 120.400 -0.906 0.000 2.535 275 D HA 0.120 4.760 4.640 -0.000 0.000 0.229 275 D C -0.087 175.675 176.300 -0.896 0.000 1.238 275 D CA -0.267 53.067 54.000 -1.109 0.000 0.824 275 D CB 0.907 41.462 40.800 -0.408 0.000 1.045 275 D HN 0.110 nan 8.370 nan 0.000 0.500 276 V N 1.283 120.699 119.914 -0.829 0.000 2.763 276 V HA 0.004 4.124 4.120 -0.000 0.000 0.306 276 V C 0.688 176.548 176.094 -0.389 0.000 1.059 276 V CA 0.642 62.271 62.300 -1.119 0.000 1.138 276 V CB 0.936 32.347 31.823 -0.686 0.000 0.940 276 V HN 0.350 nan 8.190 nan 0.000 0.489 277 D N 2.817 123.000 120.400 -0.362 0.000 2.945 277 D HA -0.221 4.419 4.640 -0.000 0.000 0.225 277 D C 0.122 176.384 176.300 -0.062 0.000 1.158 277 D CA 1.237 55.229 54.000 -0.013 0.000 0.805 277 D CB -1.452 39.476 40.800 0.214 0.000 1.098 277 D HN 0.856 nan 8.370 nan 0.000 0.426 278 H N -0.070 118.868 119.070 -0.221 0.000 2.886 278 H HA 0.169 4.725 4.556 -0.000 0.000 0.329 278 H C -1.571 173.513 175.328 -0.406 0.000 1.044 278 H CA -0.512 55.468 56.048 -0.113 0.000 1.456 278 H CB 1.305 31.037 29.762 -0.051 0.000 1.464 278 H HN 0.127 nan 8.280 nan 0.000 0.573 279 P HA 0.111 nan 4.420 nan 0.000 0.255 279 P C 0.570 177.949 177.300 0.131 0.000 1.248 279 P CA 0.990 64.063 63.100 -0.045 0.000 0.807 279 P CB 0.578 32.275 31.700 -0.006 0.000 1.150 280 G N -0.018 109.021 108.800 0.398 0.000 2.136 280 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.242 280 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.242 280 G C 0.031 175.019 174.900 0.146 0.000 0.989 280 G CA 0.109 45.363 45.100 0.256 0.000 0.682 280 G HN 0.546 nan 8.290 nan 0.000 0.522 281 V N -2.195 117.782 119.914 0.104 0.000 3.074 281 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 281 V C 0.590 176.723 176.094 0.065 0.000 1.117 281 V CA -0.117 62.142 62.300 -0.068 0.000 1.014 281 V CB 1.572 33.110 31.823 -0.475 0.000 1.057 281 V HN 1.404 nan 8.190 nan 0.000 0.438 282 S N 1.362 117.105 115.700 0.071 0.000 2.624 282 S HA 0.281 4.751 4.470 -0.000 0.000 0.263 282 S C 0.796 175.450 174.600 0.091 0.000 1.287 282 S CA -0.094 58.162 58.200 0.094 0.000 0.990 282 S CB 0.558 63.797 63.200 0.066 0.000 0.950 282 S HN 0.812 nan 8.310 nan 0.000 0.561 283 N N 0.852 119.580 118.700 0.047 0.000 2.061 283 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 283 N C 1.740 177.284 175.510 0.056 0.000 1.030 283 N CA 1.689 54.756 53.050 0.030 0.000 0.856 283 N CB -0.809 37.687 38.487 0.014 0.000 1.023 283 N HN 0.756 nan 8.380 nan 0.000 0.424 284 Q N 0.086 119.925 119.800 0.064 0.000 2.084 284 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 284 Q C 1.857 177.905 176.000 0.080 0.000 0.978 284 Q CA 1.143 56.978 55.803 0.054 0.000 0.844 284 Q CB -0.614 28.148 28.738 0.040 0.000 0.898 284 Q HN 0.412 nan 8.270 nan 0.000 0.426 285 F N -0.194 119.746 119.950 -0.016 0.000 2.126 285 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 285 F C 1.499 177.292 175.800 -0.012 0.000 1.096 285 F CA 1.293 59.287 58.000 -0.009 0.000 1.255 285 F CB -0.098 38.903 39.000 0.002 0.000 0.997 285 F HN 0.097 nan 8.300 nan 0.000 0.479 286 L N -0.212 121.125 121.223 0.190 0.000 2.083 286 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 286 L C 2.432 179.280 176.870 -0.037 0.000 1.083 286 L CA 1.235 56.114 54.840 0.064 0.000 0.752 286 L CB -0.665 41.433 42.059 0.065 0.000 0.899 286 L HN 0.185 nan 8.230 nan 0.000 0.433 287 I N -0.058 120.495 120.570 -0.027 0.000 2.202 287 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 287 I C 2.026 178.095 176.117 -0.079 0.000 1.091 287 I CA 1.079 62.357 61.300 -0.038 0.000 1.368 287 I CB -0.366 37.624 38.000 -0.016 0.000 1.058 287 I HN 0.313 nan 8.210 nan 0.000 0.410 288 N N 0.329 118.959 118.700 -0.117 0.000 2.381 288 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 288 N C 1.617 176.999 175.510 -0.213 0.000 1.025 288 N CA 1.725 54.682 53.050 -0.154 0.000 0.888 288 N CB -0.404 37.983 38.487 -0.167 0.000 0.965 288 N HN 0.456 nan 8.380 nan 0.000 0.438 289 T N -2.702 111.682 114.554 -0.285 0.000 3.105 289 T HA 0.143 4.493 4.350 -0.000 0.000 0.253 289 T C 0.202 174.811 174.700 -0.151 0.000 1.047 289 T CA -0.445 61.485 62.100 -0.283 0.000 0.944 289 T CB -0.086 68.510 68.868 -0.452 0.000 1.016 289 T HN 0.014 nan 8.240 nan 0.000 0.544 290 N N 2.406 121.038 118.700 -0.113 0.000 2.727 290 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 290 N C 0.132 175.607 175.510 -0.058 0.000 1.048 290 N CA 1.050 54.057 53.050 -0.071 0.000 0.714 290 N CB -1.708 36.742 38.487 -0.061 0.000 0.959 290 N HN 0.902 nan 8.380 nan 0.000 0.544 291 S N -0.996 114.671 115.700 -0.055 0.000 2.589 291 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 291 S C 1.368 175.946 174.600 -0.037 0.000 1.342 291 S CA -0.204 57.976 58.200 -0.033 0.000 1.005 291 S CB 1.797 64.991 63.200 -0.010 0.000 0.909 291 S HN 0.285 nan 8.310 nan 0.000 0.555 292 E N 0.779 120.956 120.200 -0.038 0.000 2.085 292 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 292 E C 1.733 178.289 176.600 -0.072 0.000 0.994 292 E CA 1.511 57.879 56.400 -0.054 0.000 0.801 292 E CB -0.506 29.163 29.700 -0.052 0.000 0.743 292 E HN 0.728 nan 8.360 nan 0.000 0.453 293 L N -0.340 120.842 121.223 -0.069 0.000 2.042 293 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 293 L C 2.439 179.327 176.870 0.031 0.000 1.076 293 L CA 1.260 56.077 54.840 -0.038 0.000 0.749 293 L CB -0.564 41.447 42.059 -0.079 0.000 0.893 293 L HN 0.222 nan 8.230 nan 0.000 0.432 294 A N -0.325 122.500 122.820 0.009 0.000 1.969 294 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 294 A C 2.219 179.803 177.584 0.001 0.000 1.169 294 A CA 1.153 53.204 52.037 0.024 0.000 0.635 294 A CB -0.476 18.523 19.000 -0.001 0.000 0.810 294 A HN 0.364 nan 8.150 nan 0.000 0.445 295 L N -1.810 119.391 121.223 -0.036 0.000 2.109 295 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 295 L C 2.672 179.485 176.870 -0.095 0.000 1.086 295 L CA 1.412 56.219 54.840 -0.053 0.000 0.760 295 L CB -0.340 41.685 42.059 -0.057 0.000 0.910 295 L HN 0.471 nan 8.230 nan 0.000 0.437 296 M N -0.876 118.626 119.600 -0.164 0.000 2.117 296 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 296 M C 1.259 177.311 176.300 -0.414 0.000 1.065 296 M CA 2.003 57.089 55.300 -0.358 0.000 1.114 296 M CB -0.179 32.084 32.600 -0.562 0.000 1.361 296 M HN 0.107 nan 8.290 nan 0.000 0.408 297 Y N 0.250 120.536 120.300 -0.023 0.000 2.555 297 Y HA 0.338 4.888 4.550 -0.000 0.000 0.259 297 Y C 0.398 176.288 175.900 -0.016 0.000 1.179 297 Y CA -0.664 57.426 58.100 -0.017 0.000 1.230 297 Y CB -0.296 38.151 38.460 -0.022 0.000 1.146 297 Y HN 0.313 nan 8.280 nan 0.000 0.526 298 N N 1.146 119.890 118.700 0.075 0.000 2.735 298 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 298 N C -0.616 174.924 175.510 0.051 0.000 1.083 298 N CA 1.416 54.493 53.050 0.046 0.000 0.703 298 N CB -1.161 37.351 38.487 0.041 0.000 1.005 298 N HN 0.478 nan 8.380 nan 0.000 0.550 299 D N -2.028 118.406 120.400 0.058 0.000 3.046 299 D HA -0.215 4.425 4.640 -0.000 0.000 0.210 299 D C 0.116 176.437 176.300 0.036 0.000 1.124 299 D CA 1.743 55.766 54.000 0.038 0.000 0.986 299 D CB -0.847 39.963 40.800 0.017 0.000 1.118 299 D HN 0.702 nan 8.370 nan 0.000 0.416 300 E N 0.146 120.376 120.200 0.051 0.000 2.113 300 E HA 0.497 4.847 4.350 -0.000 0.000 0.273 300 E C -0.339 176.258 176.600 -0.004 0.000 0.924 300 E CA -0.459 55.958 56.400 0.028 0.000 0.764 300 E CB 0.835 30.556 29.700 0.034 0.000 1.104 300 E HN 0.031 nan 8.360 nan 0.000 0.406 301 S N 2.644 118.331 115.700 -0.022 0.000 3.447 301 S HA -0.166 4.304 4.470 -0.000 0.000 0.371 301 S C 1.189 175.703 174.600 -0.143 0.000 0.951 301 S CA 0.463 58.628 58.200 -0.059 0.000 1.269 301 S CB -1.392 61.775 63.200 -0.055 0.000 0.919 301 S HN 0.481 nan 8.310 nan 0.000 0.516 302 V N 0.783 120.636 119.914 -0.102 0.000 2.233 302 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 302 V C 2.233 178.168 176.094 -0.266 0.000 1.050 302 V CA 2.437 64.667 62.300 -0.116 0.000 1.010 302 V CB -0.438 31.379 31.823 -0.011 0.000 0.637 302 V HN 0.699 nan 8.190 nan 0.000 0.444 303 L N -0.582 120.484 121.223 -0.263 0.000 2.056 303 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 303 L C 2.620 179.064 176.870 -0.710 0.000 1.078 303 L CA 1.423 55.972 54.840 -0.485 0.000 0.749 303 L CB -0.499 41.307 42.059 -0.422 0.000 0.901 303 L HN 0.346 nan 8.230 nan 0.000 0.433 304 E N -0.091 119.916 120.200 -0.322 0.000 2.072 304 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 304 E C 1.975 178.455 176.600 -0.200 0.000 0.985 304 E CA 0.841 57.176 56.400 -0.109 0.000 0.801 304 E CB -0.181 29.532 29.700 0.021 0.000 0.750 304 E HN 0.348 nan 8.360 nan 0.000 0.452 305 N N 0.008 118.481 118.700 -0.379 0.000 2.120 305 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 305 N C 1.807 177.025 175.510 -0.487 0.000 1.024 305 N CA 1.267 53.998 53.050 -0.531 0.000 0.852 305 N CB -0.275 37.566 38.487 -1.078 0.000 1.003 305 N HN 0.264 nan 8.380 nan 0.000 0.424 306 H N 0.792 119.474 119.070 -0.647 0.000 2.353 306 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 306 H C 1.798 177.034 175.328 -0.154 0.000 1.090 306 H CA 1.734 57.621 56.048 -0.269 0.000 1.327 306 H CB -0.102 29.524 29.762 -0.227 0.000 1.383 306 H HN 0.289 nan 8.280 nan 0.000 0.508 307 H N -0.178 118.788 119.070 -0.173 0.000 2.357 307 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 307 H C 2.594 177.844 175.328 -0.131 0.000 1.082 307 H CA 1.364 57.285 56.048 -0.212 0.000 1.342 307 H CB -0.438 29.255 29.762 -0.115 0.000 1.389 307 H HN 0.352 nan 8.280 nan 0.000 0.511 308 L N 0.114 121.389 121.223 0.086 0.000 2.017 308 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 308 L C 2.846 179.864 176.870 0.246 0.000 1.073 308 L CA 1.038 56.004 54.840 0.209 0.000 0.745 308 L CB -0.480 41.704 42.059 0.208 0.000 0.894 308 L HN 0.215 nan 8.230 nan 0.000 0.432 309 A N -0.467 122.422 122.820 0.114 0.000 1.902 309 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 309 A C 2.309 179.937 177.584 0.073 0.000 1.181 309 A CA 1.922 54.043 52.037 0.140 0.000 0.623 309 A CB -0.869 18.241 19.000 0.184 0.000 0.818 309 A HN 0.205 nan 8.150 nan 0.000 0.443 310 V N -0.134 119.719 119.914 -0.103 0.000 2.343 310 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 310 V C 2.805 178.843 176.094 -0.094 0.000 1.051 310 V CA 1.951 64.156 62.300 -0.157 0.000 1.036 310 V CB -1.454 30.185 31.823 -0.307 0.000 0.654 310 V HN 0.614 nan 8.190 nan 0.000 0.451 311 G N -1.018 107.751 108.800 -0.052 0.000 2.402 311 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 311 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 311 G C 1.466 176.406 174.900 0.067 0.000 1.162 311 G CA 0.672 45.739 45.100 -0.055 0.000 0.777 311 G HN 0.471 nan 8.290 nan 0.000 0.539 312 F N 0.761 120.822 119.950 0.185 0.000 2.335 312 F HA 0.221 4.748 4.527 -0.000 0.000 0.296 312 F C 2.637 178.522 175.800 0.142 0.000 1.091 312 F CA 0.878 59.005 58.000 0.210 0.000 1.399 312 F CB 0.104 39.209 39.000 0.176 0.000 1.067 312 F HN -0.002 nan 8.300 nan 0.000 0.520 313 K N 0.282 120.829 120.400 0.245 0.000 2.147 313 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 313 K C 1.849 178.507 176.600 0.098 0.000 1.049 313 K CA 1.046 57.417 56.287 0.141 0.000 0.936 313 K CB -0.332 32.218 32.500 0.084 0.000 0.722 313 K HN 0.304 nan 8.250 nan 0.000 0.446 314 L N 0.682 121.951 121.223 0.076 0.000 2.376 314 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 314 L C 1.727 178.726 176.870 0.214 0.000 1.133 314 L CA 0.557 55.425 54.840 0.047 0.000 0.816 314 L CB -0.118 41.844 42.059 -0.161 0.000 0.933 314 L HN 0.169 nan 8.230 nan 0.000 0.449 315 L N -0.973 120.393 121.223 0.238 0.000 2.599 315 L HA -0.041 4.299 4.340 -0.000 0.000 0.230 315 L C 2.369 179.302 176.870 0.106 0.000 1.141 315 L CA 0.041 54.959 54.840 0.130 0.000 0.877 315 L CB -0.233 41.852 42.059 0.044 0.000 1.009 315 L HN 0.282 nan 8.230 nan 0.000 0.447 316 Q N 0.450 120.320 119.800 0.118 0.000 2.123 316 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 316 Q C 0.732 176.780 176.000 0.080 0.000 0.966 316 Q CA 0.696 56.556 55.803 0.096 0.000 0.845 316 Q CB 0.035 28.827 28.738 0.090 0.000 0.907 316 Q HN 0.386 nan 8.270 nan 0.000 0.439 317 E N 1.533 121.782 120.200 0.082 0.000 2.299 317 E HA -0.028 4.322 4.350 -0.000 0.000 0.272 317 E C 0.449 177.106 176.600 0.095 0.000 1.043 317 E CA 0.096 56.546 56.400 0.083 0.000 0.895 317 E CB 0.550 30.297 29.700 0.079 0.000 1.011 317 E HN 0.081 nan 8.360 nan 0.000 0.432 318 E N 2.710 122.961 120.200 0.086 0.000 2.136 318 E HA -0.361 3.989 4.350 -0.000 0.000 0.208 318 E C 1.234 177.882 176.600 0.080 0.000 1.035 318 E CA 1.733 58.176 56.400 0.072 0.000 0.838 318 E CB -0.242 29.497 29.700 0.066 0.000 0.748 318 E HN 0.701 nan 8.360 nan 0.000 0.459 319 H N -1.304 117.784 119.070 0.030 0.000 2.518 319 H HA -0.060 4.496 4.556 -0.000 0.000 0.292 319 H C 1.141 176.490 175.328 0.036 0.000 1.068 319 H CA 1.084 57.149 56.048 0.029 0.000 1.275 319 H CB 0.192 29.968 29.762 0.025 0.000 1.375 319 H HN 0.120 nan 8.280 nan 0.000 0.563 320 C N -0.049 119.345 119.300 0.157 0.000 3.243 320 C HA 0.118 4.578 4.460 -0.000 0.000 0.286 320 C C 0.255 175.276 174.990 0.053 0.000 1.373 320 C CA -0.650 58.463 59.018 0.158 0.000 1.749 320 C CB -0.383 27.489 27.740 0.220 0.000 2.313 320 C HN 0.469 nan 8.230 nan 0.000 0.644 321 D N 1.967 122.363 120.400 -0.007 0.000 2.470 321 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 321 D C 1.382 177.577 176.300 -0.174 0.000 1.196 321 D CA -0.163 53.779 54.000 -0.095 0.000 0.979 321 D CB -0.077 40.714 40.800 -0.014 0.000 1.059 321 D HN 0.606 nan 8.370 nan 0.000 0.515 322 I N -0.983 119.343 120.570 -0.408 0.000 2.700 322 I HA -0.084 4.086 4.170 -0.000 0.000 0.261 322 I C 0.455 176.416 176.117 -0.260 0.000 1.219 322 I CA 0.779 61.848 61.300 -0.385 0.000 1.463 322 I CB -0.302 37.355 38.000 -0.572 0.000 1.092 322 I HN 0.032 nan 8.210 nan 0.000 0.452 323 F N 0.873 120.742 119.950 -0.136 0.000 2.641 323 F HA 0.343 4.870 4.527 -0.000 0.000 0.302 323 F C 1.941 177.717 175.800 -0.041 0.000 1.098 323 F CA -0.517 57.413 58.000 -0.116 0.000 1.318 323 F CB -0.449 38.438 39.000 -0.188 0.000 1.035 323 F HN 0.083 nan 8.300 nan 0.000 0.551 324 M N 0.473 120.147 119.600 0.123 0.000 2.106 324 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 324 M C 0.972 177.330 176.300 0.097 0.000 1.068 324 M CA 1.933 57.287 55.300 0.089 0.000 1.100 324 M CB -0.077 32.554 32.600 0.052 0.000 1.351 324 M HN -0.028 nan 8.290 nan 0.000 0.404 325 N N 0.680 119.452 118.700 0.119 0.000 2.268 325 N HA 0.166 4.906 4.740 -0.000 0.000 0.204 325 N C -0.507 175.086 175.510 0.137 0.000 1.124 325 N CA 0.060 53.178 53.050 0.114 0.000 0.838 325 N CB 0.127 38.683 38.487 0.114 0.000 0.994 325 N HN 0.227 nan 8.380 nan 0.000 0.489 326 L N 0.914 122.220 121.223 0.139 0.000 2.453 326 L HA 0.130 4.470 4.340 -0.000 0.000 0.261 326 L C 1.488 178.400 176.870 0.070 0.000 1.179 326 L CA 0.007 54.913 54.840 0.110 0.000 0.813 326 L CB 0.381 42.444 42.059 0.007 0.000 1.110 326 L HN 0.099 nan 8.230 nan 0.000 0.466 327 T N -1.762 112.826 114.554 0.057 0.000 2.788 327 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 327 T C 1.127 175.837 174.700 0.017 0.000 1.007 327 T CA -0.500 61.622 62.100 0.036 0.000 1.005 327 T CB 0.541 69.428 68.868 0.032 0.000 1.012 327 T HN 0.558 nan 8.240 nan 0.000 0.530 328 K N 0.299 120.707 120.400 0.014 0.000 2.074 328 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 328 K C 2.306 178.900 176.600 -0.012 0.000 1.048 328 K CA 1.731 58.021 56.287 0.004 0.000 0.926 328 K CB -0.179 32.325 32.500 0.006 0.000 0.713 328 K HN 0.718 nan 8.250 nan 0.000 0.444 329 K N 0.564 120.957 120.400 -0.012 0.000 2.097 329 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 329 K C 2.024 178.603 176.600 -0.036 0.000 1.050 329 K CA 1.292 57.564 56.287 -0.024 0.000 0.938 329 K CB 0.123 32.612 32.500 -0.019 0.000 0.718 329 K HN 0.171 nan 8.250 nan 0.000 0.442 330 Q N 0.044 119.828 119.800 -0.027 0.000 2.050 330 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 330 Q C 2.217 178.148 176.000 -0.115 0.000 0.980 330 Q CA 1.568 57.341 55.803 -0.049 0.000 0.840 330 Q CB -0.039 28.693 28.738 -0.011 0.000 0.898 330 Q HN 0.278 nan 8.270 nan 0.000 0.424 331 R N 0.473 120.913 120.500 -0.101 0.000 2.091 331 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 331 R C 2.403 178.650 176.300 -0.088 0.000 1.136 331 R CA 1.622 57.650 56.100 -0.120 0.000 0.959 331 R CB -0.326 29.953 30.300 -0.036 0.000 0.856 331 R HN 0.394 nan 8.270 nan 0.000 0.437 332 Q N 0.279 120.040 119.800 -0.064 0.000 2.084 332 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 332 Q C 1.451 177.407 176.000 -0.073 0.000 0.978 332 Q CA 2.057 57.822 55.803 -0.063 0.000 0.844 332 Q CB 0.008 28.714 28.738 -0.053 0.000 0.898 332 Q HN 0.228 nan 8.270 nan 0.000 0.426 333 T N 1.886 116.392 114.554 -0.080 0.000 2.777 333 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 333 T C 1.830 176.500 174.700 -0.050 0.000 1.040 333 T CA 1.131 63.184 62.100 -0.080 0.000 1.141 333 T CB -0.265 68.554 68.868 -0.082 0.000 0.868 333 T HN 0.343 nan 8.240 nan 0.000 0.444 334 L N 1.075 122.239 121.223 -0.100 0.000 2.012 334 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 334 L C 2.718 179.600 176.870 0.020 0.000 1.073 334 L CA 1.700 56.467 54.840 -0.122 0.000 0.748 334 L CB -0.257 41.574 42.059 -0.379 0.000 0.891 334 L HN 0.102 nan 8.230 nan 0.000 0.431 335 R N 0.130 120.643 120.500 0.021 0.000 2.081 335 R HA -0.250 4.090 4.340 -0.000 0.000 0.235 335 R C 2.464 178.769 176.300 0.009 0.000 1.131 335 R CA 2.017 58.140 56.100 0.037 0.000 0.960 335 R CB -0.368 29.822 30.300 -0.183 0.000 0.856 335 R HN 0.387 nan 8.270 nan 0.000 0.436 336 K N 0.399 120.795 120.400 -0.006 0.000 2.032 336 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 336 K C 2.087 178.752 176.600 0.107 0.000 1.048 336 K CA 2.046 58.351 56.287 0.030 0.000 0.927 336 K CB -0.124 32.379 32.500 0.006 0.000 0.712 336 K HN 0.264 nan 8.250 nan 0.000 0.441 337 M N 0.514 120.198 119.600 0.139 0.000 2.117 337 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 337 M C 2.225 178.620 176.300 0.159 0.000 1.065 337 M CA 1.282 56.683 55.300 0.168 0.000 1.114 337 M CB -0.127 32.567 32.600 0.157 0.000 1.361 337 M HN 0.005 nan 8.290 nan 0.000 0.408 338 V N 0.580 120.624 119.914 0.217 0.000 2.358 338 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 338 V C 2.206 178.461 176.094 0.267 0.000 1.047 338 V CA 1.549 64.028 62.300 0.299 0.000 1.035 338 V CB -0.495 31.646 31.823 0.529 0.000 0.658 338 V HN 0.416 nan 8.190 nan 0.000 0.452 339 I N 0.329 121.037 120.570 0.229 0.000 2.163 339 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 339 I C 2.506 178.689 176.117 0.111 0.000 1.085 339 I CA 1.998 63.387 61.300 0.149 0.000 1.347 339 I CB -0.450 37.581 38.000 0.052 0.000 1.044 339 I HN 0.400 nan 8.210 nan 0.000 0.408 340 D N 0.940 121.401 120.400 0.102 0.000 2.097 340 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 340 D C 2.300 178.639 176.300 0.066 0.000 0.989 340 D CA 1.646 55.692 54.000 0.076 0.000 0.827 340 D CB -0.003 40.847 40.800 0.083 0.000 0.966 340 D HN 0.251 nan 8.370 nan 0.000 0.456 341 M N -0.252 119.397 119.600 0.081 0.000 2.132 341 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 341 M C 2.414 178.762 176.300 0.079 0.000 1.065 341 M CA 0.782 56.119 55.300 0.063 0.000 1.122 341 M CB 0.039 32.678 32.600 0.065 0.000 1.365 341 M HN -0.068 nan 8.290 nan 0.000 0.411 342 V N 0.683 120.668 119.914 0.119 0.000 2.358 342 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 342 V C 2.239 178.408 176.094 0.125 0.000 1.047 342 V CA 1.471 63.860 62.300 0.148 0.000 1.035 342 V CB -0.628 31.306 31.823 0.186 0.000 0.658 342 V HN 0.458 nan 8.190 nan 0.000 0.452 343 L N 0.386 121.662 121.223 0.088 0.000 2.131 343 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 343 L C 2.591 179.484 176.870 0.038 0.000 1.092 343 L CA 1.387 56.259 54.840 0.053 0.000 0.759 343 L CB -0.732 41.345 42.059 0.031 0.000 0.903 343 L HN 0.367 nan 8.230 nan 0.000 0.435 344 A N -0.153 122.683 122.820 0.026 0.000 2.225 344 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 344 A C 2.228 179.785 177.584 -0.044 0.000 1.164 344 A CA 1.718 53.740 52.037 -0.026 0.000 0.710 344 A CB -0.796 18.182 19.000 -0.036 0.000 0.780 344 A HN 0.538 nan 8.150 nan 0.000 0.473 345 T N -2.637 111.958 114.554 0.069 0.000 3.113 345 T HA 0.027 4.377 4.350 -0.000 0.000 0.256 345 T C 0.499 175.302 174.700 0.172 0.000 1.131 345 T CA 0.343 62.543 62.100 0.167 0.000 1.074 345 T CB -0.345 68.679 68.868 0.260 0.000 0.944 345 T HN 0.317 nan 8.240 nan 0.000 0.516 346 D N 1.345 121.806 120.400 0.103 0.000 2.382 346 D HA 0.061 4.701 4.640 -0.000 0.000 0.259 346 D C 1.139 177.500 176.300 0.101 0.000 1.224 346 D CA -0.382 53.678 54.000 0.100 0.000 0.894 346 D CB 0.752 41.585 40.800 0.055 0.000 1.127 346 D HN -0.072 nan 8.370 nan 0.000 0.487 347 M N 2.663 122.350 119.600 0.146 0.000 2.358 347 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 347 M C 2.019 178.409 176.300 0.150 0.000 1.064 347 M CA 0.853 56.259 55.300 0.176 0.000 1.093 347 M CB -1.261 31.441 32.600 0.171 0.000 1.401 347 M HN 0.547 nan 8.290 nan 0.000 0.440 348 S N -0.710 115.050 115.700 0.101 0.000 2.507 348 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 348 S C 1.477 176.117 174.600 0.068 0.000 0.988 348 S CA 0.687 58.934 58.200 0.079 0.000 0.944 348 S CB -0.077 63.155 63.200 0.053 0.000 0.762 348 S HN 0.268 nan 8.310 nan 0.000 0.526 349 K N 0.484 120.918 120.400 0.056 0.000 2.358 349 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 349 K C 1.321 177.921 176.600 0.001 0.000 1.025 349 K CA 0.464 56.759 56.287 0.013 0.000 1.104 349 K CB -0.463 32.024 32.500 -0.023 0.000 0.855 349 K HN 0.730 nan 8.250 nan 0.000 0.531 350 H N 1.155 120.207 119.070 -0.031 0.000 2.333 350 H HA 0.059 4.614 4.556 -0.000 0.000 0.302 350 H C 1.781 177.130 175.328 0.035 0.000 1.075 350 H CA 1.619 57.656 56.048 -0.019 0.000 1.348 350 H CB 0.222 30.070 29.762 0.144 0.000 1.393 350 H HN -0.139 nan 8.280 nan 0.000 0.509 351 M N 0.005 119.560 119.600 -0.075 0.000 2.108 351 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 351 M C 2.585 178.806 176.300 -0.132 0.000 1.066 351 M CA 1.677 56.900 55.300 -0.130 0.000 1.107 351 M CB -1.178 31.437 32.600 0.024 0.000 1.356 351 M HN 0.452 nan 8.290 nan 0.000 0.406 352 S N 0.281 115.934 115.700 -0.079 0.000 2.406 352 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 352 S C 1.902 176.454 174.600 -0.080 0.000 1.020 352 S CA 0.520 58.683 58.200 -0.062 0.000 0.965 352 S CB -0.112 63.069 63.200 -0.032 0.000 0.798 352 S HN 0.318 nan 8.310 nan 0.000 0.488 353 L N 1.186 122.341 121.223 -0.114 0.000 2.017 353 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 353 L C 2.239 179.050 176.870 -0.098 0.000 1.073 353 L CA 1.502 56.277 54.840 -0.108 0.000 0.745 353 L CB -0.700 41.263 42.059 -0.160 0.000 0.894 353 L HN 0.418 nan 8.230 nan 0.000 0.432 354 L N -0.531 120.586 121.223 -0.176 0.000 2.027 354 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 354 L C 2.552 179.379 176.870 -0.072 0.000 1.074 354 L CA 2.063 56.819 54.840 -0.139 0.000 0.745 354 L CB -1.222 40.674 42.059 -0.272 0.000 0.898 354 L HN 0.256 nan 8.230 nan 0.000 0.433 355 A N -0.532 122.242 122.820 -0.076 0.000 1.903 355 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 355 A C 2.003 179.571 177.584 -0.027 0.000 1.191 355 A CA 2.264 54.278 52.037 -0.038 0.000 0.638 355 A CB -1.053 17.927 19.000 -0.032 0.000 0.823 355 A HN 0.571 nan 8.150 nan 0.000 0.451 356 D N -0.920 119.462 120.400 -0.031 0.000 2.219 356 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 356 D C 1.775 178.066 176.300 -0.014 0.000 0.970 356 D CA 1.022 55.010 54.000 -0.020 0.000 0.851 356 D CB -0.246 40.541 40.800 -0.021 0.000 0.943 356 D HN 0.395 nan 8.370 nan 0.000 0.488 357 L N 1.043 122.258 121.223 -0.012 0.000 2.023 357 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 357 L C 1.953 178.820 176.870 -0.005 0.000 1.073 357 L CA 1.692 56.534 54.840 0.002 0.000 0.745 357 L CB -0.308 41.767 42.059 0.026 0.000 0.900 357 L HN -0.240 nan 8.230 nan 0.000 0.435 358 K N -1.037 119.361 120.400 -0.004 0.000 2.127 358 K HA -0.198 4.121 4.320 -0.000 0.000 0.208 358 K C 1.909 178.503 176.600 -0.009 0.000 1.047 358 K CA 2.126 58.411 56.287 -0.003 0.000 0.927 358 K CB -0.347 32.154 32.500 0.003 0.000 0.716 358 K HN 0.448 nan 8.250 nan 0.000 0.450 359 T N 1.386 115.934 114.554 -0.011 0.000 2.622 359 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 359 T C 1.770 176.459 174.700 -0.017 0.000 1.047 359 T CA 2.045 64.138 62.100 -0.012 0.000 1.159 359 T CB -0.188 68.673 68.868 -0.011 0.000 0.863 359 T HN 0.428 nan 8.240 nan 0.000 0.422 360 M N 0.696 120.284 119.600 -0.020 0.000 2.394 360 M HA 0.077 4.557 4.480 -0.000 0.000 0.264 360 M C 1.905 178.181 176.300 -0.040 0.000 1.073 360 M CA 1.214 56.498 55.300 -0.027 0.000 1.111 360 M CB -0.521 32.064 32.600 -0.026 0.000 1.401 360 M HN -0.026 nan 8.290 nan 0.000 0.448 361 V N 1.283 121.171 119.914 -0.042 0.000 2.427 361 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 361 V C 2.289 178.356 176.094 -0.045 0.000 1.051 361 V CA 2.197 64.463 62.300 -0.056 0.000 1.048 361 V CB -0.854 30.937 31.823 -0.052 0.000 0.666 361 V HN 0.591 nan 8.190 nan 0.000 0.456 362 E N 0.359 120.541 120.200 -0.030 0.000 2.070 362 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 362 E C 1.883 178.466 176.600 -0.027 0.000 1.004 362 E CA 1.971 58.356 56.400 -0.024 0.000 0.805 362 E CB -0.209 29.482 29.700 -0.016 0.000 0.744 362 E HN 0.755 nan 8.360 nan 0.000 0.451 363 T N -0.740 113.797 114.554 -0.029 0.000 3.214 363 T HA 0.113 4.463 4.350 -0.000 0.000 0.264 363 T C 0.205 174.883 174.700 -0.037 0.000 1.012 363 T CA -0.637 61.446 62.100 -0.029 0.000 0.901 363 T CB -0.126 68.728 68.868 -0.023 0.000 1.070 363 T HN 0.024 nan 8.240 nan 0.000 0.561 364 K N 1.504 121.876 120.400 -0.047 0.000 2.382 364 K HA 0.186 4.506 4.320 -0.000 0.000 0.275 364 K C -0.770 175.796 176.600 -0.056 0.000 1.009 364 K CA -0.321 55.930 56.287 -0.060 0.000 0.970 364 K CB 0.530 32.982 32.500 -0.080 0.000 0.934 364 K HN 0.138 nan 8.250 nan 0.000 0.479 365 K N 3.379 123.744 120.400 -0.059 0.000 2.484 365 K HA 0.174 4.494 4.320 -0.000 0.000 0.226 365 K C -1.028 175.535 176.600 -0.063 0.000 1.031 365 K CA -0.676 55.579 56.287 -0.054 0.000 1.026 365 K CB 1.613 34.086 32.500 -0.045 0.000 1.412 365 K HN 0.368 nan 8.250 nan 0.000 0.492 366 V N 3.155 123.031 119.914 -0.064 0.000 2.450 366 V HA -0.043 4.077 4.120 -0.000 0.000 0.281 366 V C 1.076 177.136 176.094 -0.056 0.000 1.019 366 V CA -0.178 62.082 62.300 -0.068 0.000 1.062 366 V CB 0.011 31.794 31.823 -0.067 0.000 0.979 366 V HN 0.752 nan 8.190 nan 0.000 0.477 367 T N 2.134 116.653 114.554 -0.057 0.000 2.766 367 T HA 0.115 4.465 4.350 -0.000 0.000 0.295 367 T C 1.573 176.247 174.700 -0.042 0.000 1.024 367 T CA 0.003 62.074 62.100 -0.047 0.000 1.018 367 T CB 0.881 69.720 68.868 -0.049 0.000 1.002 367 T HN 0.787 nan 8.240 nan 0.000 0.532 368 S N 1.411 117.089 115.700 -0.035 0.000 2.378 368 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 368 S C 2.197 176.778 174.600 -0.032 0.000 1.052 368 S CA 1.653 59.834 58.200 -0.031 0.000 1.084 368 S CB -1.624 61.561 63.200 -0.026 0.000 0.950 368 S HN 1.177 nan 8.310 nan 0.000 0.440 369 S N 1.151 116.831 115.700 -0.033 0.000 2.584 369 S HA 0.283 4.753 4.470 -0.000 0.000 0.240 369 S C 1.593 176.171 174.600 -0.038 0.000 0.975 369 S CA 0.845 59.025 58.200 -0.033 0.000 0.949 369 S CB -0.962 62.218 63.200 -0.033 0.000 0.761 369 S HN 1.743 nan 8.310 nan 0.000 0.536 370 G N -0.517 108.257 108.800 -0.043 0.000 2.157 370 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 370 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 370 G C -0.062 174.801 174.900 -0.062 0.000 0.982 370 G CA -0.070 45.000 45.100 -0.050 0.000 0.650 370 G HN 0.724 nan 8.290 nan 0.000 0.527 371 V N 1.997 121.871 119.914 -0.066 0.000 2.427 371 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 371 V C 1.225 177.262 176.094 -0.096 0.000 1.034 371 V CA -0.808 61.442 62.300 -0.083 0.000 0.893 371 V CB 1.607 33.381 31.823 -0.081 0.000 0.982 371 V HN 0.344 nan 8.190 nan 0.000 0.452 372 L N 4.637 125.789 121.223 -0.118 0.000 2.525 372 L HA 0.084 4.424 4.340 -0.000 0.000 0.278 372 L C -0.062 176.734 176.870 -0.125 0.000 1.218 372 L CA 0.052 54.817 54.840 -0.125 0.000 0.878 372 L CB 0.255 42.223 42.059 -0.152 0.000 1.127 372 L HN 0.468 nan 8.230 nan 0.000 0.492 373 L N 5.451 126.614 121.223 -0.101 0.000 2.255 373 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 373 L C -0.692 176.124 176.870 -0.089 0.000 1.046 373 L CA 0.340 55.126 54.840 -0.089 0.000 0.816 373 L CB 0.471 42.491 42.059 -0.065 0.000 1.197 373 L HN 0.377 nan 8.230 nan 0.000 0.427 374 L N 5.268 126.429 121.223 -0.104 0.000 2.442 374 L HA 0.374 4.714 4.340 -0.000 0.000 0.261 374 L C 0.033 176.865 176.870 -0.063 0.000 1.000 374 L CA -0.309 54.479 54.840 -0.086 0.000 0.882 374 L CB 1.462 43.451 42.059 -0.117 0.000 1.207 374 L HN 0.451 nan 8.230 nan 0.000 0.443 375 D N 1.021 121.401 120.400 -0.034 0.000 2.323 375 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 375 D C 0.547 176.856 176.300 0.015 0.000 0.973 375 D CA 0.645 54.635 54.000 -0.016 0.000 0.890 375 D CB 0.619 41.411 40.800 -0.014 0.000 1.011 375 D HN 0.624 nan 8.370 nan 0.000 0.499 376 N N -1.120 117.596 118.700 0.026 0.000 2.472 376 N HA 0.020 4.760 4.740 -0.000 0.000 0.289 376 N C 0.560 176.130 175.510 0.099 0.000 1.156 376 N CA -0.648 52.443 53.050 0.068 0.000 0.940 376 N CB 1.057 39.583 38.487 0.065 0.000 1.200 376 N HN -0.061 nan 8.380 nan 0.000 0.511 377 Y N 1.828 122.148 120.300 0.034 0.000 2.114 377 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 377 Y C 2.179 178.111 175.900 0.054 0.000 1.165 377 Y CA 2.413 60.543 58.100 0.050 0.000 1.148 377 Y CB -0.726 37.758 38.460 0.040 0.000 0.972 377 Y HN 0.646 nan 8.280 nan 0.000 0.504 378 T N 0.330 114.880 114.554 -0.007 0.000 2.699 378 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 378 T C 1.328 175.948 174.700 -0.134 0.000 1.036 378 T CA 1.713 63.755 62.100 -0.096 0.000 1.147 378 T CB -0.359 68.527 68.868 0.029 0.000 0.862 378 T HN 0.458 nan 8.240 nan 0.000 0.446 379 D N 0.579 120.937 120.400 -0.068 0.000 2.162 379 D HA 0.028 4.667 4.640 -0.000 0.000 0.203 379 D C 2.417 178.701 176.300 -0.027 0.000 0.967 379 D CA 0.637 54.612 54.000 -0.042 0.000 0.840 379 D CB -0.168 40.618 40.800 -0.024 0.000 0.972 379 D HN 0.345 nan 8.370 nan 0.000 0.482 380 R N 0.214 120.694 120.500 -0.034 0.000 2.062 380 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 380 R C 2.279 178.597 176.300 0.030 0.000 1.136 380 R CA 0.574 56.736 56.100 0.103 0.000 0.948 380 R CB -0.415 29.973 30.300 0.147 0.000 0.845 380 R HN 0.116 nan 8.270 nan 0.000 0.430 381 I N 1.575 121.978 120.570 -0.279 0.000 2.493 381 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 381 I C 2.457 178.500 176.117 -0.123 0.000 1.160 381 I CA 1.374 62.509 61.300 -0.275 0.000 1.445 381 I CB -0.264 37.402 38.000 -0.557 0.000 1.086 381 I HN 0.180 nan 8.210 nan 0.000 0.433 382 Q N -0.346 119.399 119.800 -0.091 0.000 2.119 382 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 382 Q C 2.119 178.148 176.000 0.049 0.000 0.972 382 Q CA 1.940 57.730 55.803 -0.022 0.000 0.847 382 Q CB -0.001 28.723 28.738 -0.022 0.000 0.903 382 Q HN 0.398 nan 8.270 nan 0.000 0.433 383 V N 1.191 121.166 119.914 0.102 0.000 2.358 383 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 383 V C 2.364 178.580 176.094 0.204 0.000 1.047 383 V CA 1.463 63.895 62.300 0.220 0.000 1.035 383 V CB -0.519 31.487 31.823 0.306 0.000 0.658 383 V HN 0.391 nan 8.190 nan 0.000 0.452 384 L N 0.328 121.588 121.223 0.061 0.000 2.017 384 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 384 L C 2.827 179.673 176.870 -0.040 0.000 1.073 384 L CA 2.310 57.098 54.840 -0.088 0.000 0.745 384 L CB -0.748 41.193 42.059 -0.196 0.000 0.894 384 L HN 0.416 nan 8.230 nan 0.000 0.432 385 R N 0.084 120.576 120.500 -0.014 0.000 2.096 385 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 385 R C 1.839 178.147 176.300 0.014 0.000 1.127 385 R CA 1.765 57.862 56.100 -0.004 0.000 0.968 385 R CB -0.511 29.784 30.300 -0.008 0.000 0.861 385 R HN 0.410 nan 8.270 nan 0.000 0.440 386 N N 0.590 119.320 118.700 0.050 0.000 2.216 386 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 386 N C 1.830 177.273 175.510 -0.111 0.000 1.017 386 N CA 1.437 54.528 53.050 0.068 0.000 0.861 386 N CB -0.120 38.471 38.487 0.174 0.000 0.986 386 N HN 0.341 nan 8.380 nan 0.000 0.428 387 M N 0.962 120.463 119.600 -0.165 0.000 2.080 387 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 387 M C 1.858 177.958 176.300 -0.333 0.000 1.068 387 M CA 1.462 56.471 55.300 -0.485 0.000 1.109 387 M CB 0.014 32.482 32.600 -0.221 0.000 1.342 387 M HN -0.133 nan 8.290 nan 0.000 0.405 388 V N -0.302 119.511 119.914 -0.169 0.000 2.427 388 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 388 V C 2.335 178.357 176.094 -0.120 0.000 1.051 388 V CA 2.266 64.482 62.300 -0.140 0.000 1.048 388 V CB -1.226 30.540 31.823 -0.095 0.000 0.666 388 V HN 0.592 nan 8.190 nan 0.000 0.456 389 H N -0.287 118.682 119.070 -0.169 0.000 2.352 389 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 389 H C 2.268 177.491 175.328 -0.174 0.000 1.097 389 H CA 2.277 58.254 56.048 -0.119 0.000 1.311 389 H CB -0.636 29.092 29.762 -0.058 0.000 1.377 389 H HN 0.420 nan 8.280 nan 0.000 0.504 390 C N 0.304 119.346 119.300 -0.431 0.000 2.429 390 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 390 C C 3.124 178.016 174.990 -0.164 0.000 1.262 390 C CA 0.978 59.590 59.018 -0.677 0.000 1.733 390 C CB -1.352 25.555 27.740 -1.388 0.000 2.010 390 C HN 0.777 nan 8.230 nan 0.000 0.483 391 A N 0.419 123.156 122.820 -0.138 0.000 1.908 391 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 391 A C 1.879 179.425 177.584 -0.064 0.000 1.181 391 A CA 2.383 54.417 52.037 -0.005 0.000 0.627 391 A CB -0.773 18.176 19.000 -0.086 0.000 0.818 391 A HN 0.559 nan 8.150 nan 0.000 0.445 392 D N -0.283 120.045 120.400 -0.121 0.000 2.149 392 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 392 D C 1.035 177.380 176.300 0.075 0.000 0.990 392 D CA 0.952 54.930 54.000 -0.036 0.000 0.839 392 D CB -0.143 40.653 40.800 -0.006 0.000 0.948 392 D HN 0.390 nan 8.370 nan 0.000 0.460 393 L N 0.466 121.699 121.223 0.017 0.000 3.036 393 L HA 0.202 4.542 4.340 -0.000 0.000 0.237 393 L C 1.265 178.285 176.870 0.251 0.000 1.319 393 L CA -0.103 54.800 54.840 0.104 0.000 1.112 393 L CB 0.252 42.273 42.059 -0.063 0.000 1.480 393 L HN 0.005 nan 8.230 nan 0.000 0.506 394 S N -3.255 112.553 115.700 0.179 0.000 2.535 394 S HA 0.002 4.472 4.470 -0.000 0.000 0.214 394 S C 1.228 175.775 174.600 -0.089 0.000 0.980 394 S CA -0.146 58.153 58.200 0.165 0.000 0.907 394 S CB -0.206 63.111 63.200 0.195 0.000 0.790 394 S HN 0.519 nan 8.310 nan 0.000 0.510 395 N N 2.929 121.557 118.700 -0.120 0.000 2.094 395 N HA -0.057 4.683 4.740 -0.000 0.000 0.191 395 N C -1.310 174.035 175.510 -0.274 0.000 1.023 395 N CA 1.506 54.483 53.050 -0.121 0.000 0.857 395 N CB -0.757 37.737 38.487 0.011 0.000 1.013 395 N HN 0.444 nan 8.380 nan 0.000 0.426 396 P HA -0.041 nan 4.420 nan 0.000 0.233 396 P C 0.991 177.910 177.300 -0.636 0.000 1.167 396 P CA 1.142 63.489 63.100 -1.254 0.000 0.770 396 P CB -0.008 31.227 31.700 -0.775 0.000 0.837 397 T N -4.593 109.718 114.554 -0.405 0.000 3.107 397 T HA 0.141 4.491 4.350 -0.000 0.000 0.249 397 T C 0.844 175.551 174.700 0.011 0.000 1.096 397 T CA -0.018 61.916 62.100 -0.277 0.000 1.012 397 T CB -0.296 68.243 68.868 -0.549 0.000 0.977 397 T HN -0.153 nan 8.240 nan 0.000 0.527 398 K N 2.408 122.788 120.400 -0.033 0.000 2.148 398 K HA 0.439 4.759 4.320 -0.000 0.000 0.239 398 K C 0.632 177.278 176.600 0.076 0.000 1.018 398 K CA -0.362 55.942 56.287 0.028 0.000 0.923 398 K CB 1.126 33.639 32.500 0.022 0.000 1.117 398 K HN 0.422 nan 8.250 nan 0.000 0.477 399 S N 0.244 115.990 115.700 0.077 0.000 2.558 399 S HA -0.067 4.403 4.470 -0.000 0.000 0.287 399 S C 1.368 176.002 174.600 0.056 0.000 1.321 399 S CA -0.384 57.848 58.200 0.053 0.000 1.048 399 S CB 0.266 63.483 63.200 0.029 0.000 0.844 399 S HN 0.552 nan 8.310 nan 0.000 0.512 400 L N 2.275 123.495 121.223 -0.004 0.000 2.043 400 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 400 L C 2.606 179.379 176.870 -0.162 0.000 1.075 400 L CA 2.503 57.294 54.840 -0.082 0.000 0.752 400 L CB -1.070 40.810 42.059 -0.298 0.000 0.891 400 L HN 1.038 nan 8.230 nan 0.000 0.432 401 E N -0.556 119.543 120.200 -0.168 0.000 2.114 401 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 401 E C 2.135 178.609 176.600 -0.209 0.000 1.008 401 E CA 2.093 58.373 56.400 -0.200 0.000 0.810 401 E CB -0.230 29.376 29.700 -0.156 0.000 0.739 401 E HN 0.637 nan 8.360 nan 0.000 0.456 402 L N -0.373 120.795 121.223 -0.092 0.000 2.068 402 L HA -0.129 4.210 4.340 -0.000 0.000 0.204 402 L C 2.634 179.550 176.870 0.078 0.000 1.076 402 L CA 0.903 55.698 54.840 -0.075 0.000 0.753 402 L CB -0.652 41.493 42.059 0.144 0.000 0.910 402 L HN 0.238 nan 8.230 nan 0.000 0.439 403 Y N 1.651 122.018 120.300 0.111 0.000 2.151 403 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 403 Y C 2.658 178.662 175.900 0.174 0.000 1.166 403 Y CA 1.471 59.725 58.100 0.257 0.000 1.163 403 Y CB -0.431 38.143 38.460 0.191 0.000 0.974 403 Y HN 0.039 nan 8.280 nan 0.000 0.511 404 R N -0.267 120.185 120.500 -0.079 0.000 2.096 404 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 404 R C 2.340 178.545 176.300 -0.159 0.000 1.127 404 R CA 1.790 57.773 56.100 -0.194 0.000 0.968 404 R CB -0.366 29.746 30.300 -0.312 0.000 0.861 404 R HN 0.492 nan 8.270 nan 0.000 0.440 405 Q N -0.690 118.939 119.800 -0.285 0.000 2.119 405 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 405 Q C 1.787 177.683 176.000 -0.173 0.000 0.972 405 Q CA 1.478 57.021 55.803 -0.433 0.000 0.847 405 Q CB -0.086 28.006 28.738 -1.076 0.000 0.903 405 Q HN 0.467 nan 8.270 nan 0.000 0.433 406 W N 0.297 121.672 121.300 0.125 0.000 2.358 406 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 406 W C 2.433 178.995 176.519 0.072 0.000 1.208 406 W CA 1.010 58.503 57.345 0.247 0.000 1.274 406 W CB -0.322 29.354 29.460 0.359 0.000 1.138 406 W HN 0.081 nan 8.180 nan 0.000 0.515 407 T N 0.130 114.802 114.554 0.196 0.000 2.720 407 T HA -0.224 4.125 4.350 -0.000 0.000 0.268 407 T C 1.051 175.690 174.700 -0.102 0.000 1.037 407 T CA 1.827 63.898 62.100 -0.047 0.000 1.144 407 T CB -0.577 68.205 68.868 -0.143 0.000 0.864 407 T HN 0.041 nan 8.240 nan 0.000 0.444 408 D N 0.835 121.198 120.400 -0.061 0.000 2.133 408 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 408 D C 2.407 178.648 176.300 -0.098 0.000 0.997 408 D CA 1.107 55.056 54.000 -0.085 0.000 0.840 408 D CB -0.207 40.542 40.800 -0.085 0.000 0.947 408 D HN 0.357 nan 8.370 nan 0.000 0.452 409 R N -0.258 120.235 120.500 -0.011 0.000 2.066 409 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 409 R C 2.362 178.589 176.300 -0.122 0.000 1.131 409 R CA 0.517 56.633 56.100 0.027 0.000 0.955 409 R CB -0.361 30.080 30.300 0.235 0.000 0.851 409 R HN 0.137 nan 8.270 nan 0.000 0.432 410 I N 0.740 121.135 120.570 -0.293 0.000 2.286 410 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 410 I C 1.899 177.470 176.117 -0.910 0.000 1.115 410 I CA 1.505 62.292 61.300 -0.856 0.000 1.392 410 I CB 0.028 37.234 38.000 -1.323 0.000 1.065 410 I HN 0.134 nan 8.210 nan 0.000 0.418 411 M N -0.536 118.668 119.600 -0.661 0.000 2.175 411 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 411 M C 2.201 178.075 176.300 -0.710 0.000 1.063 411 M CA 1.375 56.192 55.300 -0.804 0.000 1.119 411 M CB -1.337 30.823 32.600 -0.733 0.000 1.377 411 M HN 0.374 nan 8.290 nan 0.000 0.415 412 E N 0.669 120.649 120.200 -0.366 0.000 2.051 412 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 412 E C 1.949 178.489 176.600 -0.100 0.000 0.991 412 E CA 1.533 57.839 56.400 -0.157 0.000 0.799 412 E CB 0.053 29.707 29.700 -0.077 0.000 0.748 412 E HN 0.568 nan 8.360 nan 0.000 0.449 413 E N -0.618 119.492 120.200 -0.151 0.000 2.031 413 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 413 E C 1.926 178.579 176.600 0.088 0.000 0.994 413 E CA 1.188 57.560 56.400 -0.045 0.000 0.800 413 E CB -0.137 29.517 29.700 -0.075 0.000 0.752 413 E HN 0.220 nan 8.360 nan 0.000 0.447 414 F N 0.300 120.157 119.950 -0.156 0.000 2.069 414 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 414 F C 2.235 178.078 175.800 0.072 0.000 1.113 414 F CA 0.969 58.909 58.000 -0.099 0.000 1.214 414 F CB -1.152 37.730 39.000 -0.198 0.000 0.978 414 F HN 0.135 nan 8.300 nan 0.000 0.474 415 F N 0.346 120.381 119.950 0.141 0.000 2.269 415 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 415 F C 2.513 178.318 175.800 0.007 0.000 1.082 415 F CA 0.876 58.899 58.000 0.039 0.000 1.360 415 F CB -1.631 37.368 39.000 -0.003 0.000 1.041 415 F HN 0.151 nan 8.300 nan 0.000 0.512 416 Q N 0.276 120.189 119.800 0.189 0.000 2.119 416 Q HA -0.240 4.100 4.340 -0.000 0.000 0.201 416 Q C 2.325 178.347 176.000 0.036 0.000 0.972 416 Q CA 1.537 57.394 55.803 0.090 0.000 0.847 416 Q CB -0.161 28.611 28.738 0.056 0.000 0.903 416 Q HN 0.533 nan 8.270 nan 0.000 0.433 417 Q N -0.589 119.220 119.800 0.016 0.000 2.061 417 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 417 Q C 1.932 177.928 176.000 -0.007 0.000 0.984 417 Q CA 1.740 57.476 55.803 -0.112 0.000 0.846 417 Q CB -0.477 28.178 28.738 -0.138 0.000 0.902 417 Q HN 0.522 nan 8.270 nan 0.000 0.421 418 G N 0.616 109.458 108.800 0.070 0.000 2.469 418 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 418 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 418 G C 0.919 175.856 174.900 0.062 0.000 1.150 418 G CA 1.204 46.348 45.100 0.074 0.000 0.763 418 G HN 0.416 nan 8.290 nan 0.000 0.561 419 D N 0.558 120.988 120.400 0.050 0.000 2.117 419 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 419 D C 2.505 178.848 176.300 0.073 0.000 0.987 419 D CA 0.873 54.902 54.000 0.047 0.000 0.829 419 D CB -0.189 40.633 40.800 0.037 0.000 0.961 419 D HN 0.308 nan 8.370 nan 0.000 0.460 420 K N 0.590 121.036 120.400 0.076 0.000 2.057 420 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 420 K C 2.105 178.840 176.600 0.225 0.000 1.049 420 K CA 1.012 57.380 56.287 0.136 0.000 0.931 420 K CB -0.040 32.519 32.500 0.098 0.000 0.714 420 K HN 0.225 nan 8.250 nan 0.000 0.440 421 E N 0.427 120.782 120.200 0.258 0.000 2.038 421 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 421 E C 2.155 178.831 176.600 0.126 0.000 1.000 421 E CA 1.218 57.760 56.400 0.237 0.000 0.803 421 E CB -0.075 29.752 29.700 0.211 0.000 0.750 421 E HN 0.194 nan 8.360 nan 0.000 0.448 422 R N 1.281 121.841 120.500 0.101 0.000 2.080 422 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 422 R C 2.222 178.562 176.300 0.066 0.000 1.137 422 R CA 2.002 58.146 56.100 0.074 0.000 0.943 422 R CB -0.155 30.190 30.300 0.073 0.000 0.846 422 R HN 0.122 nan 8.270 nan 0.000 0.431 423 E N -0.120 120.124 120.200 0.074 0.000 2.147 423 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 423 E C 1.606 178.241 176.600 0.058 0.000 1.005 423 E CA 1.511 57.950 56.400 0.065 0.000 0.810 423 E CB 0.099 29.844 29.700 0.076 0.000 0.736 423 E HN 0.330 nan 8.360 nan 0.000 0.460 424 R N -1.340 119.201 120.500 0.069 0.000 2.317 424 R HA 0.110 4.450 4.340 -0.000 0.000 0.208 424 R C 0.977 177.290 176.300 0.022 0.000 0.914 424 R CA 0.453 56.579 56.100 0.042 0.000 1.060 424 R CB 0.594 30.917 30.300 0.038 0.000 1.015 424 R HN 0.258 nan 8.270 nan 0.000 0.498 425 G N 1.533 110.350 108.800 0.029 0.000 2.225 425 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 425 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 425 G C 0.164 175.071 174.900 0.012 0.000 1.024 425 G CA 0.370 45.481 45.100 0.018 0.000 0.784 425 G HN 0.203 nan 8.290 nan 0.000 0.507 426 M N -0.550 119.062 119.600 0.019 0.000 2.267 426 M HA 0.449 4.929 4.480 -0.000 0.000 0.303 426 M C 0.710 177.023 176.300 0.022 0.000 1.164 426 M CA -0.637 54.667 55.300 0.007 0.000 1.060 426 M CB 0.636 33.238 32.600 0.004 0.000 1.455 426 M HN 0.219 nan 8.290 nan 0.000 0.483 427 E N 1.730 121.937 120.200 0.013 0.000 2.366 427 E HA 0.109 4.459 4.350 -0.000 0.000 0.266 427 E C -1.062 175.560 176.600 0.036 0.000 1.015 427 E CA -0.219 56.192 56.400 0.019 0.000 0.906 427 E CB 0.417 30.122 29.700 0.008 0.000 0.979 427 E HN 0.285 nan 8.360 nan 0.000 0.443 428 I N 3.715 124.307 120.570 0.038 0.000 2.496 428 I HA 0.061 4.231 4.170 -0.000 0.000 0.285 428 I C 0.101 176.237 176.117 0.032 0.000 1.080 428 I CA -0.198 61.130 61.300 0.046 0.000 1.404 428 I CB 0.592 38.617 38.000 0.042 0.000 1.403 428 I HN 0.414 nan 8.210 nan 0.000 0.539 429 S N 8.785 124.504 115.700 0.033 0.000 2.505 429 S HA 0.149 4.619 4.470 -0.000 0.000 0.276 429 S C -1.313 173.285 174.600 -0.003 0.000 1.274 429 S CA -0.822 57.380 58.200 0.004 0.000 1.053 429 S CB 0.864 64.053 63.200 -0.018 0.000 0.919 429 S HN 0.472 nan 8.310 nan 0.000 0.490 430 P HA -0.155 nan 4.420 nan 0.000 0.216 430 P C 1.175 178.494 177.300 0.031 0.000 1.157 430 P CA 1.491 64.598 63.100 0.011 0.000 0.880 430 P CB 0.048 31.754 31.700 0.009 0.000 0.791 431 M N -2.452 117.154 119.600 0.010 0.000 2.686 431 M HA -0.066 4.414 4.480 -0.000 0.000 0.246 431 M C 0.898 177.292 176.300 0.156 0.000 1.096 431 M CA 0.788 56.124 55.300 0.060 0.000 1.076 431 M CB -0.360 32.219 32.600 -0.033 0.000 1.504 431 M HN -0.005 nan 8.290 nan 0.000 0.524 432 C N -0.026 119.332 119.300 0.096 0.000 2.906 432 C HA 0.131 4.591 4.460 -0.000 0.000 0.274 432 C C 0.741 175.843 174.990 0.186 0.000 1.257 432 C CA -0.466 58.680 59.018 0.214 0.000 1.695 432 C CB -0.842 26.936 27.740 0.063 0.000 1.958 432 C HN 0.322 nan 8.230 nan 0.000 0.619 433 D N 1.385 121.809 120.400 0.040 0.000 2.380 433 D HA 0.095 4.735 4.640 -0.000 0.000 0.230 433 D C 1.303 177.312 176.300 -0.486 0.000 1.154 433 D CA -0.020 53.898 54.000 -0.137 0.000 0.859 433 D CB 0.748 41.519 40.800 -0.048 0.000 1.045 433 D HN 0.481 nan 8.370 nan 0.000 0.495 434 K N 3.324 123.200 120.400 -0.873 0.000 2.283 434 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 434 K C 0.820 176.991 176.600 -0.716 0.000 1.048 434 K CA 0.854 56.289 56.287 -1.420 0.000 0.948 434 K CB -0.071 31.732 32.500 -1.161 0.000 0.742 434 K HN 0.418 nan 8.250 nan 0.000 0.458 435 H N 0.959 119.846 119.070 -0.304 0.000 2.547 435 H HA 0.008 4.564 4.556 -0.000 0.000 0.272 435 H C 1.523 176.779 175.328 -0.121 0.000 0.989 435 H CA 1.686 57.635 56.048 -0.166 0.000 1.214 435 H CB 0.554 30.251 29.762 -0.108 0.000 1.389 435 H HN 0.664 nan 8.280 nan 0.000 0.577 436 T N -3.772 110.759 114.554 -0.038 0.000 3.051 436 T HA 0.397 4.747 4.350 -0.000 0.000 0.254 436 T C 1.020 175.721 174.700 0.002 0.000 0.916 436 T CA 0.200 62.298 62.100 -0.002 0.000 0.894 436 T CB -0.108 68.770 68.868 0.017 0.000 1.251 436 T HN 0.207 nan 8.240 nan 0.000 0.517 437 A N 1.870 124.682 122.820 -0.014 0.000 2.440 437 A HA 0.652 4.972 4.320 -0.000 0.000 0.251 437 A C 0.424 178.093 177.584 0.141 0.000 1.089 437 A CA -0.170 51.922 52.037 0.091 0.000 0.779 437 A CB 0.337 19.459 19.000 0.202 0.000 1.022 437 A HN 0.507 nan 8.150 nan 0.000 0.492 438 S N 2.525 118.308 115.700 0.138 0.000 2.430 438 S HA 0.288 4.758 4.470 -0.000 0.000 0.289 438 S C 1.188 175.886 174.600 0.165 0.000 1.143 438 S CA -0.600 57.684 58.200 0.140 0.000 1.067 438 S CB 0.353 63.616 63.200 0.105 0.000 0.964 438 S HN 0.627 nan 8.310 nan 0.000 0.485 439 V N 5.471 125.499 119.914 0.190 0.000 2.282 439 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 439 V C 2.284 178.438 176.094 0.100 0.000 1.057 439 V CA 2.315 64.695 62.300 0.135 0.000 1.032 439 V CB -0.917 30.988 31.823 0.136 0.000 0.645 439 V HN 0.783 nan 8.190 nan 0.000 0.447 440 E N 0.185 120.485 120.200 0.166 0.000 2.077 440 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 440 E C 2.191 178.880 176.600 0.149 0.000 0.989 440 E CA 1.153 57.692 56.400 0.231 0.000 0.800 440 E CB -0.349 29.491 29.700 0.234 0.000 0.746 440 E HN 0.562 nan 8.360 nan 0.000 0.452 441 K N 0.507 120.983 120.400 0.126 0.000 2.097 441 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 441 K C 2.323 178.998 176.600 0.126 0.000 1.049 441 K CA 1.346 57.707 56.287 0.123 0.000 0.933 441 K CB -0.243 32.324 32.500 0.113 0.000 0.717 441 K HN 0.167 nan 8.250 nan 0.000 0.442 442 S N 1.065 116.830 115.700 0.109 0.000 2.383 442 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 442 S C 1.967 176.637 174.600 0.116 0.000 1.030 442 S CA 1.032 59.298 58.200 0.110 0.000 1.002 442 S CB -0.148 63.106 63.200 0.089 0.000 0.829 442 S HN 0.192 nan 8.310 nan 0.000 0.467 443 Q N 0.825 120.630 119.800 0.009 0.000 2.096 443 Q HA 0.119 4.458 4.340 -0.000 0.000 0.197 443 Q C 2.627 178.714 176.000 0.146 0.000 0.964 443 Q CA 1.195 57.007 55.803 0.015 0.000 0.838 443 Q CB -1.066 27.338 28.738 -0.557 0.000 0.906 443 Q HN 0.551 nan 8.270 nan 0.000 0.444 444 V N 0.921 120.912 119.914 0.128 0.000 2.287 444 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 444 V C 2.322 178.497 176.094 0.135 0.000 1.053 444 V CA 2.154 64.544 62.300 0.150 0.000 1.027 444 V CB -1.288 30.620 31.823 0.141 0.000 0.646 444 V HN 0.453 nan 8.190 nan 0.000 0.447 445 G N -1.079 107.844 108.800 0.204 0.000 2.404 445 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 445 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 445 G C 1.525 176.653 174.900 0.380 0.000 1.174 445 G CA 0.880 46.175 45.100 0.326 0.000 0.780 445 G HN 0.434 nan 8.290 nan 0.000 0.537 446 F N 1.761 121.812 119.950 0.168 0.000 2.091 446 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 446 F C 2.453 178.330 175.800 0.128 0.000 1.103 446 F CA 1.274 59.358 58.000 0.140 0.000 1.228 446 F CB -0.418 38.639 39.000 0.095 0.000 0.984 446 F HN 0.132 nan 8.300 nan 0.000 0.477 447 I N -0.040 120.526 120.570 -0.006 0.000 2.163 447 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 447 I C 2.165 178.252 176.117 -0.049 0.000 1.081 447 I CA 1.580 62.821 61.300 -0.098 0.000 1.353 447 I CB -0.679 37.339 38.000 0.029 0.000 1.054 447 I HN 0.045 nan 8.210 nan 0.000 0.407 448 D N 0.252 120.591 120.400 -0.101 0.000 2.123 448 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 448 D C 2.012 178.135 176.300 -0.295 0.000 0.992 448 D CA 1.833 55.651 54.000 -0.304 0.000 0.833 448 D CB -0.255 40.196 40.800 -0.581 0.000 0.954 448 D HN 0.381 nan 8.370 nan 0.000 0.455 449 Y N -0.641 119.699 120.300 0.065 0.000 2.476 449 Y HA 0.125 4.675 4.550 -0.000 0.000 0.283 449 Y C 2.041 178.004 175.900 0.105 0.000 1.109 449 Y CA 0.159 58.312 58.100 0.088 0.000 1.246 449 Y CB 0.505 39.028 38.460 0.104 0.000 1.068 449 Y HN -0.051 nan 8.280 nan 0.000 0.552 450 I N -2.429 118.232 120.570 0.153 0.000 3.650 450 I HA -0.006 4.164 4.170 -0.000 0.000 0.261 450 I C 1.915 177.997 176.117 -0.058 0.000 1.154 450 I CA 0.533 61.864 61.300 0.051 0.000 1.418 450 I CB -0.834 37.129 38.000 -0.061 0.000 1.539 450 I HN -0.142 nan 8.210 nan 0.000 0.449 451 V N 1.497 121.240 119.914 -0.285 0.000 2.307 451 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 451 V C 2.572 178.737 176.094 0.120 0.000 1.045 451 V CA 1.996 64.192 62.300 -0.172 0.000 1.024 451 V CB -1.015 30.567 31.823 -0.402 0.000 0.651 451 V HN 0.456 nan 8.190 nan 0.000 0.449 452 H N 1.245 120.319 119.070 0.008 0.000 2.353 452 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 452 H C -0.111 175.284 175.328 0.111 0.000 1.090 452 H CA 2.139 58.232 56.048 0.075 0.000 1.327 452 H CB -1.087 28.684 29.762 0.016 0.000 1.383 452 H HN 0.313 nan 8.280 nan 0.000 0.508 453 P HA -0.128 nan 4.420 nan 0.000 0.217 453 P C 1.994 179.401 177.300 0.179 0.000 1.150 453 P CA 0.699 63.954 63.100 0.258 0.000 0.832 453 P CB -0.120 31.705 31.700 0.208 0.000 0.787 454 L N -1.623 119.697 121.223 0.162 0.000 1.994 454 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 454 L C 2.117 178.975 176.870 -0.020 0.000 1.071 454 L CA 1.837 56.712 54.840 0.058 0.000 0.745 454 L CB -1.444 40.615 42.059 0.000 0.000 0.892 454 L HN -0.062 nan 8.230 nan 0.000 0.431 455 W N 0.334 121.639 121.300 0.008 0.000 2.418 455 W HA -0.124 4.536 4.660 -0.000 0.000 0.292 455 W C 2.633 179.143 176.519 -0.016 0.000 1.213 455 W CA 1.380 58.718 57.345 -0.012 0.000 1.283 455 W CB -0.162 29.228 29.460 -0.118 0.000 1.119 455 W HN 0.346 nan 8.180 nan 0.000 0.542 456 E N -0.231 120.026 120.200 0.096 0.000 2.118 456 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 456 E C 1.563 178.220 176.600 0.093 0.000 0.992 456 E CA 2.046 58.479 56.400 0.055 0.000 0.804 456 E CB -0.256 29.505 29.700 0.102 0.000 0.741 456 E HN 0.145 nan 8.360 nan 0.000 0.458 457 T N 0.612 115.227 114.554 0.101 0.000 2.851 457 T HA -0.127 4.223 4.350 -0.000 0.000 0.262 457 T C 1.275 176.013 174.700 0.063 0.000 1.043 457 T CA 0.865 63.005 62.100 0.067 0.000 1.140 457 T CB -0.482 68.422 68.868 0.061 0.000 0.872 457 T HN 0.412 nan 8.240 nan 0.000 0.446 458 W N 2.421 123.666 121.300 -0.092 0.000 2.333 458 W HA -0.162 4.498 4.660 -0.000 0.000 0.316 458 W C 2.505 179.006 176.519 -0.030 0.000 1.215 458 W CA 1.421 58.695 57.345 -0.119 0.000 1.278 458 W CB -0.589 28.683 29.460 -0.313 0.000 1.154 458 W HN 0.303 nan 8.180 nan 0.000 0.486 459 A N 0.627 123.545 122.820 0.163 0.000 1.892 459 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 459 A C 1.797 179.340 177.584 -0.068 0.000 1.188 459 A CA 2.435 54.512 52.037 0.066 0.000 0.631 459 A CB -1.429 17.640 19.000 0.115 0.000 0.822 459 A HN 0.347 nan 8.150 nan 0.000 0.447 460 D N -0.522 119.851 120.400 -0.044 0.000 2.158 460 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 460 D C 1.793 178.011 176.300 -0.138 0.000 0.995 460 D CA 1.533 55.493 54.000 -0.066 0.000 0.846 460 D CB -0.259 40.523 40.800 -0.030 0.000 0.941 460 D HN 0.356 nan 8.370 nan 0.000 0.456 461 L N 0.081 121.167 121.223 -0.228 0.000 2.156 461 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 461 L C 1.882 178.528 176.870 -0.375 0.000 1.095 461 L CA 1.242 55.892 54.840 -0.317 0.000 0.770 461 L CB 0.045 41.836 42.059 -0.448 0.000 0.914 461 L HN 0.077 nan 8.230 nan 0.000 0.439 462 V N -3.590 116.061 119.914 -0.440 0.000 3.319 462 V HA 0.231 4.351 4.120 -0.000 0.000 0.317 462 V C 0.851 176.834 176.094 -0.184 0.000 1.411 462 V CA -0.594 61.493 62.300 -0.355 0.000 1.112 462 V CB -1.066 30.485 31.823 -0.452 0.000 1.031 462 V HN 0.354 nan 8.190 nan 0.000 0.448 463 Q N 2.627 122.339 119.800 -0.146 0.000 2.873 463 Q HA -0.040 4.300 4.340 -0.000 0.000 0.385 463 Q C -1.445 174.511 176.000 -0.074 0.000 1.117 463 Q CA 0.678 56.429 55.803 -0.087 0.000 1.167 463 Q CB 0.792 29.485 28.738 -0.074 0.000 1.105 463 Q HN 0.479 nan 8.270 nan 0.000 0.444 464 P HA 0.075 nan 4.420 nan 0.000 0.259 464 P C -0.529 176.748 177.300 -0.039 0.000 1.530 464 P CA -0.021 63.054 63.100 -0.042 0.000 1.022 464 P CB 0.470 32.151 31.700 -0.031 0.000 1.514 465 D N 1.816 122.190 120.400 -0.044 0.000 2.149 465 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 465 D C 1.645 177.928 176.300 -0.029 0.000 1.001 465 D CA 1.821 55.803 54.000 -0.030 0.000 0.849 465 D CB -0.570 40.220 40.800 -0.016 0.000 0.939 465 D HN 0.245 nan 8.370 nan 0.000 0.449 466 A N -0.056 122.762 122.820 -0.004 0.000 2.423 466 A HA 0.093 4.413 4.320 -0.000 0.000 0.246 466 A C 1.759 179.320 177.584 -0.039 0.000 1.278 466 A CA -0.036 52.007 52.037 0.010 0.000 0.903 466 A CB 0.120 19.253 19.000 0.222 0.000 0.997 466 A HN -0.031 nan 8.150 nan 0.000 0.510 467 Q N 1.090 120.865 119.800 -0.042 0.000 2.096 467 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 467 Q C 1.462 177.424 176.000 -0.064 0.000 0.982 467 Q CA 2.367 58.146 55.803 -0.041 0.000 0.850 467 Q CB -0.347 28.374 28.738 -0.028 0.000 0.901 467 Q HN 0.582 nan 8.270 nan 0.000 0.422 468 D N -0.845 119.506 120.400 -0.083 0.000 2.219 468 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 468 D C 1.697 177.917 176.300 -0.134 0.000 0.970 468 D CA 0.787 54.736 54.000 -0.085 0.000 0.851 468 D CB -0.104 40.654 40.800 -0.069 0.000 0.943 468 D HN 0.421 nan 8.370 nan 0.000 0.488 469 I N -0.093 120.341 120.570 -0.227 0.000 2.202 469 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 469 I C 2.407 178.363 176.117 -0.269 0.000 1.091 469 I CA 0.580 61.669 61.300 -0.352 0.000 1.368 469 I CB -0.122 37.510 38.000 -0.614 0.000 1.058 469 I HN 0.107 nan 8.210 nan 0.000 0.410 470 L N 0.375 121.486 121.223 -0.186 0.000 2.042 470 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 470 L C 2.122 178.943 176.870 -0.081 0.000 1.076 470 L CA 1.493 56.249 54.840 -0.140 0.000 0.749 470 L CB -0.716 41.292 42.059 -0.085 0.000 0.893 470 L HN 0.322 nan 8.230 nan 0.000 0.432 471 D N -1.092 119.276 120.400 -0.055 0.000 2.144 471 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 471 D C 2.135 178.431 176.300 -0.007 0.000 0.978 471 D CA 1.381 55.373 54.000 -0.013 0.000 0.833 471 D CB -0.239 40.556 40.800 -0.008 0.000 0.961 471 D HN 0.252 nan 8.370 nan 0.000 0.470 472 T N 1.370 115.902 114.554 -0.037 0.000 2.737 472 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 472 T C 1.884 176.575 174.700 -0.015 0.000 1.038 472 T CA 0.414 62.504 62.100 -0.017 0.000 1.144 472 T CB -0.312 68.543 68.868 -0.022 0.000 0.866 472 T HN 0.023 nan 8.240 nan 0.000 0.434 473 L N 1.727 122.902 121.223 -0.079 0.000 1.989 473 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 473 L C 2.253 179.150 176.870 0.044 0.000 1.071 473 L CA 1.881 56.673 54.840 -0.081 0.000 0.749 473 L CB -0.823 41.133 42.059 -0.171 0.000 0.890 473 L HN 0.298 nan 8.230 nan 0.000 0.431 474 E N -0.688 119.551 120.200 0.065 0.000 2.077 474 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 474 E C 1.808 178.482 176.600 0.124 0.000 0.989 474 E CA 1.287 57.760 56.400 0.120 0.000 0.800 474 E CB -0.267 29.504 29.700 0.117 0.000 0.746 474 E HN 0.562 nan 8.360 nan 0.000 0.452 475 D N 0.758 121.220 120.400 0.103 0.000 2.104 475 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 475 D C 1.654 178.073 176.300 0.198 0.000 0.994 475 D CA 0.906 54.982 54.000 0.127 0.000 0.830 475 D CB -0.417 40.438 40.800 0.092 0.000 0.959 475 D HN 0.086 nan 8.370 nan 0.000 0.452 476 N N 0.527 119.353 118.700 0.210 0.000 2.120 476 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 476 N C 1.755 177.571 175.510 0.510 0.000 1.024 476 N CA 0.454 53.722 53.050 0.363 0.000 0.852 476 N CB -0.244 38.466 38.487 0.371 0.000 1.003 476 N HN 0.150 nan 8.380 nan 0.000 0.424 477 R N 1.377 122.098 120.500 0.368 0.000 2.094 477 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 477 R C 1.248 177.729 176.300 0.301 0.000 1.137 477 R CA 1.359 57.657 56.100 0.329 0.000 0.943 477 R CB -0.469 29.951 30.300 0.201 0.000 0.850 477 R HN 0.255 nan 8.270 nan 0.000 0.433 478 N N -0.139 118.701 118.700 0.233 0.000 2.149 478 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 478 N C 1.399 177.025 175.510 0.194 0.000 1.019 478 N CA 1.422 54.577 53.050 0.176 0.000 0.857 478 N CB -0.603 37.968 38.487 0.139 0.000 0.997 478 N HN 0.406 nan 8.380 nan 0.000 0.426 479 W N 0.613 121.957 121.300 0.074 0.000 2.409 479 W HA -0.097 4.563 4.660 0.000 0.000 0.299 479 W C 1.773 178.248 176.519 -0.072 0.000 1.203 479 W CA 0.896 58.229 57.345 -0.021 0.000 1.298 479 W CB -0.414 28.999 29.460 -0.078 0.000 1.127 479 W HN -0.008 nan 8.180 nan 0.000 0.528 480 Y N 0.596 121.085 120.300 0.315 0.000 2.200 480 Y HA -0.284 4.266 4.550 -0.000 0.000 0.290 480 Y C 2.720 178.606 175.900 -0.024 0.000 1.137 480 Y CA 2.284 60.469 58.100 0.142 0.000 1.163 480 Y CB -1.210 37.402 38.460 0.253 0.000 0.988 480 Y HN 0.013 nan 8.280 nan 0.000 0.518 481 Q N 0.536 120.436 119.800 0.168 0.000 2.030 481 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 481 Q C 2.285 178.266 176.000 -0.031 0.000 0.986 481 Q CA 2.181 58.028 55.803 0.074 0.000 0.843 481 Q CB -0.715 28.068 28.738 0.076 0.000 0.904 481 Q HN 0.391 nan 8.270 nan 0.000 0.420 482 A N -0.368 122.393 122.820 -0.099 0.000 2.131 482 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 482 A C 1.748 179.166 177.584 -0.277 0.000 1.158 482 A CA 1.484 53.414 52.037 -0.177 0.000 0.665 482 A CB -0.426 18.453 19.000 -0.202 0.000 0.795 482 A HN 0.441 nan 8.150 nan 0.000 0.460 483 M N -0.663 118.723 119.600 -0.356 0.000 2.556 483 M HA 0.275 4.755 4.480 -0.000 0.000 0.245 483 M C 0.195 176.403 176.300 -0.155 0.000 1.128 483 M CA 0.263 55.339 55.300 -0.374 0.000 1.069 483 M CB -0.676 31.600 32.600 -0.539 0.000 1.469 483 M HN 0.245 nan 8.290 nan 0.000 0.494 484 I N 1.692 122.216 120.570 -0.078 0.000 2.396 484 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 484 I C -1.233 174.865 176.117 -0.032 0.000 1.056 484 I CA -1.343 59.945 61.300 -0.020 0.000 1.365 484 I CB 0.862 38.873 38.000 0.018 0.000 1.407 484 I HN -0.024 nan 8.210 nan 0.000 0.509 485 P HA -0.091 nan 4.420 nan 0.000 0.226 485 P C -0.309 176.981 177.300 -0.016 0.000 1.153 485 P CA 0.922 64.006 63.100 -0.028 0.000 0.777 485 P CB 0.181 31.870 31.700 -0.019 0.000 0.794 486 Q N -0.441 119.356 119.800 -0.005 0.000 2.230 486 Q HA 0.536 4.876 4.340 -0.000 0.000 0.248 486 Q C 0.341 176.342 176.000 0.002 0.000 0.915 486 Q CA -0.517 55.287 55.803 0.002 0.000 0.900 486 Q CB 0.506 29.250 28.738 0.011 0.000 1.229 486 Q HN 0.028 nan 8.270 nan 0.000 0.439 487 A N 0.000 122.822 122.820 0.003 0.000 2.254 487 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 487 A CA 0.000 52.040 52.037 0.004 0.000 0.836 487 A CB 0.000 19.003 19.000 0.004 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486