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 2r65_1_C DATA FIRST_RESID 160 DATA SEQUENCE INAEKPNVRF KDMAGNEEAK EEVVEIVDFL KYPERYANLG AKIPKGVLLV DATA SEQUENCE GPPGTGKTLL AKAVAGEAHV PFFSMGGSSF IEMFVGLGAS RVRDLFETAK DATA SEQUENCE KQAPSIIFID EIDAIGKXXX XXXXXXXNDE REQTLNQLLA EMDGFGSENA DATA SEQUENCE PVIVLAATNR PEILDPALMR PGRFDRQVLV DKPDFNGRVE ILKVHIKGVK DATA SEQUENCE LANDVNLQEV AKLTAGLAGA DLANIINEAA LLAGRNNQKE VRQQHLKEAV DATA SEQUENCE ERGIAGLEK 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 160 I HA 0.000 nan 4.170 nan 0.000 0.288 160 I C 0.000 176.180 176.117 0.104 0.000 1.063 160 I CA 0.000 61.346 61.300 0.077 0.000 1.566 160 I CB 0.000 38.038 38.000 0.064 0.000 1.214 161 N N 1.875 120.680 118.700 0.175 0.000 2.240 161 N HA 0.786 5.529 4.740 0.005 0.000 0.302 161 N C -1.041 174.641 175.510 0.286 0.000 1.106 161 N CA 0.025 53.215 53.050 0.234 0.000 0.778 161 N CB 2.358 41.065 38.487 0.367 0.000 1.431 161 N HN 0.204 nan 8.380 nan 0.000 0.479 162 A N 0.979 123.824 122.820 0.042 0.000 2.579 162 A HA 0.329 4.651 4.320 0.005 0.000 0.288 162 A C -1.269 176.192 177.584 -0.205 0.000 1.079 162 A CA -0.534 51.450 52.037 -0.088 0.000 0.889 162 A CB 0.771 19.789 19.000 0.030 0.000 1.439 162 A HN 0.470 nan 8.150 nan 0.000 0.399 163 E N 2.148 122.101 120.200 -0.411 0.000 2.361 163 E HA 0.369 4.722 4.350 0.005 0.000 0.270 163 E C -1.300 175.197 176.600 -0.173 0.000 0.911 163 E CA -0.466 55.792 56.400 -0.238 0.000 0.818 163 E CB 1.075 30.675 29.700 -0.166 0.000 1.332 163 E HN 0.493 nan 8.360 nan 0.000 0.402 164 K N 3.755 124.097 120.400 -0.097 0.000 2.143 164 K HA 0.492 4.815 4.320 0.005 0.000 0.272 164 K C -2.321 174.234 176.600 -0.075 0.000 1.001 164 K CA -1.655 54.598 56.287 -0.056 0.000 0.915 164 K CB 0.858 33.338 32.500 -0.033 0.000 1.047 164 K HN 0.264 nan 8.250 nan 0.000 0.458 165 P HA 0.283 nan 4.420 nan 0.000 0.289 165 P C -0.767 176.426 177.300 -0.179 0.000 1.293 165 P CA -0.714 62.271 63.100 -0.191 0.000 0.897 165 P CB 1.279 32.772 31.700 -0.344 0.000 1.166 166 N N -0.470 118.123 118.700 -0.178 0.000 2.368 166 N HA 0.007 4.750 4.740 0.005 0.000 0.178 166 N C 0.311 175.715 175.510 -0.177 0.000 1.076 166 N CA 0.229 53.187 53.050 -0.153 0.000 0.889 166 N CB -1.037 37.383 38.487 -0.112 0.000 1.040 166 N HN 0.069 nan 8.380 nan 0.000 0.463 167 V N 1.793 121.583 119.914 -0.207 0.000 2.814 167 V HA -0.008 4.115 4.120 0.005 0.000 0.307 167 V C 0.493 176.437 176.094 -0.250 0.000 1.089 167 V CA 0.432 62.608 62.300 -0.207 0.000 1.212 167 V CB 0.058 31.746 31.823 -0.226 0.000 0.912 167 V HN 0.295 nan 8.190 nan 0.000 0.497 168 R N 1.861 122.230 120.500 -0.219 0.000 2.930 168 R HA 0.522 4.864 4.340 0.005 0.000 0.257 168 R C 0.602 176.801 176.300 -0.168 0.000 1.107 168 R CA -0.692 55.232 56.100 -0.293 0.000 0.999 168 R CB 0.541 30.693 30.300 -0.247 0.000 1.209 168 R HN 0.475 nan 8.270 nan 0.000 0.486 169 F N 0.944 120.841 119.950 -0.089 0.000 2.126 169 F HA -0.251 4.279 4.527 0.006 0.000 0.299 169 F C 1.881 177.640 175.800 -0.069 0.000 1.096 169 F CA 1.395 59.352 58.000 -0.072 0.000 1.255 169 F CB -0.020 38.946 39.000 -0.055 0.000 0.997 169 F HN 0.375 nan 8.300 nan 0.000 0.479 170 K N 0.199 120.675 120.400 0.126 0.000 2.664 170 K HA -0.113 4.210 4.320 0.005 0.000 0.193 170 K C 0.041 176.630 176.600 -0.017 0.000 1.028 170 K CA 1.151 57.462 56.287 0.039 0.000 1.005 170 K CB -0.702 31.807 32.500 0.015 0.000 0.815 170 K HN 0.169 nan 8.250 nan 0.000 0.496 171 D N -0.005 120.383 120.400 -0.021 0.000 2.369 171 D HA 0.062 4.704 4.640 0.005 0.000 0.211 171 D C -0.175 176.092 176.300 -0.056 0.000 1.077 171 D CA 0.261 54.220 54.000 -0.070 0.000 0.842 171 D CB 0.179 40.931 40.800 -0.079 0.000 0.947 171 D HN 0.443 nan 8.370 nan 0.000 0.509 172 M N 0.957 120.554 119.600 -0.005 0.000 2.114 172 M HA 0.555 5.038 4.480 0.005 0.000 0.332 172 M C -1.204 175.090 176.300 -0.010 0.000 1.014 172 M CA -0.580 54.723 55.300 0.005 0.000 0.956 172 M CB 1.773 34.398 32.600 0.041 0.000 1.551 172 M HN -0.173 nan 8.290 nan 0.000 0.427 173 A N 4.530 127.337 122.820 -0.021 0.000 2.301 173 A HA 0.817 5.139 4.320 0.005 0.000 0.298 173 A C 0.782 178.354 177.584 -0.020 0.000 1.185 173 A CA 0.404 52.424 52.037 -0.028 0.000 0.830 173 A CB -0.342 18.637 19.000 -0.035 0.000 1.112 173 A HN 1.731 nan 8.150 nan 0.000 0.508 174 G N 2.392 111.177 108.800 -0.025 0.000 2.498 174 G HA2 -0.232 3.731 3.960 0.005 0.000 0.251 174 G HA3 -0.232 3.731 3.960 0.005 0.000 0.251 174 G C 0.306 175.187 174.900 -0.032 0.000 1.170 174 G CA 0.139 45.225 45.100 -0.023 0.000 0.944 174 G HN 1.619 nan 8.290 nan 0.000 0.567 175 N N 0.731 119.414 118.700 -0.028 0.000 2.686 175 N HA -0.188 4.555 4.740 0.005 0.000 0.249 175 N C 1.323 176.795 175.510 -0.063 0.000 1.082 175 N CA 1.689 54.715 53.050 -0.040 0.000 0.725 175 N CB -0.778 37.685 38.487 -0.040 0.000 1.009 175 N HN 0.852 nan 8.380 nan 0.000 0.545 176 E N 0.238 120.406 120.200 -0.053 0.000 2.208 176 E HA -0.262 4.090 4.350 0.005 0.000 0.202 176 E C 1.833 178.387 176.600 -0.076 0.000 1.014 176 E CA 1.683 58.046 56.400 -0.062 0.000 0.819 176 E CB 0.068 29.744 29.700 -0.039 0.000 0.735 176 E HN 0.657 nan 8.360 nan 0.000 0.469 177 E N 0.592 120.755 120.200 -0.062 0.000 2.110 177 E HA 0.031 4.384 4.350 0.005 0.000 0.193 177 E C 2.062 178.619 176.600 -0.073 0.000 0.950 177 E CA 0.899 57.264 56.400 -0.058 0.000 0.840 177 E CB -0.616 29.064 29.700 -0.033 0.000 0.809 177 E HN 0.143 nan 8.360 nan 0.000 0.465 178 A N 2.031 124.814 122.820 -0.062 0.000 2.298 178 A HA -0.219 4.104 4.320 0.005 0.000 0.215 178 A C 1.942 179.458 177.584 -0.113 0.000 1.193 178 A CA 2.002 54.003 52.037 -0.059 0.000 0.697 178 A CB -0.670 18.309 19.000 -0.035 0.000 0.774 178 A HN 0.487 nan 8.150 nan 0.000 0.492 179 K N -1.634 118.653 120.400 -0.189 0.000 2.399 179 K HA 0.219 4.542 4.320 0.005 0.000 0.196 179 K C 1.250 177.668 176.600 -0.304 0.000 1.117 179 K CA 0.479 56.548 56.287 -0.363 0.000 0.965 179 K CB 0.029 32.154 32.500 -0.626 0.000 0.983 179 K HN 0.322 nan 8.250 nan 0.000 0.531 180 E N 1.941 122.030 120.200 -0.185 0.000 2.204 180 E HA -0.129 4.224 4.350 0.005 0.000 0.195 180 E C 1.460 178.009 176.600 -0.085 0.000 0.990 180 E CA 1.052 57.381 56.400 -0.120 0.000 0.821 180 E CB 0.092 29.747 29.700 -0.075 0.000 0.750 180 E HN 0.367 nan 8.360 nan 0.000 0.477 181 E N 0.027 120.180 120.200 -0.078 0.000 2.285 181 E HA -0.091 4.262 4.350 0.005 0.000 0.194 181 E C 1.790 178.377 176.600 -0.021 0.000 0.997 181 E CA 1.079 57.458 56.400 -0.034 0.000 0.845 181 E CB 0.410 30.101 29.700 -0.016 0.000 0.782 181 E HN 0.244 nan 8.360 nan 0.000 0.491 182 V N -2.659 117.222 119.914 -0.054 0.000 3.621 182 V HA 0.102 4.225 4.120 0.005 0.000 0.285 182 V C 1.776 177.877 176.094 0.011 0.000 1.346 182 V CA 0.020 62.323 62.300 0.006 0.000 1.104 182 V CB 0.313 32.177 31.823 0.067 0.000 0.913 182 V HN -0.074 nan 8.190 nan 0.000 0.432 183 V N 2.000 121.883 119.914 -0.052 0.000 2.358 183 V HA -0.196 3.927 4.120 0.005 0.000 0.246 183 V C 2.779 178.836 176.094 -0.063 0.000 1.047 183 V CA 2.731 65.024 62.300 -0.012 0.000 1.035 183 V CB -0.458 31.340 31.823 -0.043 0.000 0.658 183 V HN 0.716 nan 8.190 nan 0.000 0.452 184 E N 0.376 120.478 120.200 -0.163 0.000 2.085 184 E HA -0.223 4.130 4.350 0.005 0.000 0.194 184 E C 2.079 178.179 176.600 -0.833 0.000 0.994 184 E CA 1.625 57.766 56.400 -0.430 0.000 0.801 184 E CB -0.380 29.109 29.700 -0.352 0.000 0.743 184 E HN 0.564 nan 8.360 nan 0.000 0.453 185 I N 1.564 121.893 120.570 -0.402 0.000 2.657 185 I HA -0.228 3.944 4.170 0.005 0.000 0.261 185 I C 2.177 178.258 176.117 -0.060 0.000 1.212 185 I CA 0.602 61.825 61.300 -0.128 0.000 1.453 185 I CB -0.366 37.707 38.000 0.122 0.000 1.092 185 I HN -0.002 nan 8.210 nan 0.000 0.452 186 V N 0.545 120.413 119.914 -0.078 0.000 2.273 186 V HA -0.263 3.859 4.120 0.005 0.000 0.242 186 V C 2.146 178.217 176.094 -0.037 0.000 1.035 186 V CA 2.105 64.401 62.300 -0.006 0.000 1.013 186 V CB -0.666 31.181 31.823 0.039 0.000 0.652 186 V HN 0.320 nan 8.190 nan 0.000 0.452 187 D N -0.141 120.219 120.400 -0.068 0.000 2.157 187 D HA -0.231 4.411 4.640 0.005 0.000 0.191 187 D C 1.924 178.421 176.300 0.329 0.000 1.004 187 D CA 1.764 55.832 54.000 0.114 0.000 0.854 187 D CB -0.173 40.763 40.800 0.225 0.000 0.936 187 D HN 0.317 nan 8.370 nan 0.000 0.446 188 F N 0.136 120.252 119.950 0.277 0.000 2.087 188 F HA -0.179 4.350 4.527 0.004 0.000 0.299 188 F C 2.312 178.215 175.800 0.172 0.000 1.100 188 F CA 0.843 58.978 58.000 0.224 0.000 1.226 188 F CB -1.188 37.836 39.000 0.040 0.000 0.983 188 F HN 0.090 nan 8.300 nan 0.000 0.479 189 L N -0.958 120.427 121.223 0.269 0.000 2.240 189 L HA -0.098 4.245 4.340 0.005 0.000 0.211 189 L C 2.297 179.182 176.870 0.026 0.000 1.106 189 L CA 1.043 55.971 54.840 0.146 0.000 0.793 189 L CB -0.555 41.575 42.059 0.119 0.000 0.927 189 L HN 0.043 nan 8.230 nan 0.000 0.446 190 K N -0.511 119.816 120.400 -0.122 0.000 2.076 190 K HA -0.018 4.305 4.320 0.005 0.000 0.204 190 K C 0.040 176.288 176.600 -0.587 0.000 1.051 190 K CA 1.067 57.053 56.287 -0.502 0.000 0.949 190 K CB 0.225 32.158 32.500 -0.944 0.000 0.726 190 K HN 0.222 nan 8.250 nan 0.000 0.443 191 Y N -0.117 120.274 120.300 0.150 0.000 2.473 191 Y HA 0.195 4.748 4.550 0.005 0.000 0.345 191 Y C -2.016 173.955 175.900 0.117 0.000 0.932 191 Y CA -1.899 56.247 58.100 0.077 0.000 1.124 191 Y CB 0.895 39.346 38.460 -0.014 0.000 1.162 191 Y HN 0.061 nan 8.280 nan 0.000 0.629 192 P HA -0.181 nan 4.420 nan 0.000 0.216 192 P C 0.595 178.018 177.300 0.205 0.000 1.150 192 P CA 1.602 64.875 63.100 0.289 0.000 0.837 192 P CB 0.523 32.336 31.700 0.188 0.000 0.786 193 E N 0.862 121.137 120.200 0.126 0.000 2.026 193 E HA -0.211 4.142 4.350 0.005 0.000 0.206 193 E C 2.172 178.785 176.600 0.022 0.000 1.028 193 E CA 1.377 57.819 56.400 0.070 0.000 0.845 193 E CB -1.082 28.651 29.700 0.054 0.000 0.772 193 E HN 0.195 nan 8.360 nan 0.000 0.462 194 R N -0.265 120.201 120.500 -0.058 0.000 2.196 194 R HA -0.266 4.077 4.340 0.005 0.000 0.259 194 R C 2.390 178.565 176.300 -0.209 0.000 1.154 194 R CA 2.195 58.174 56.100 -0.201 0.000 0.976 194 R CB -0.782 29.291 30.300 -0.379 0.000 0.888 194 R HN 0.379 nan 8.270 nan 0.000 0.453 195 Y N -0.315 120.052 120.300 0.112 0.000 2.206 195 Y HA -0.065 4.487 4.550 0.004 0.000 0.292 195 Y C 2.685 178.608 175.900 0.039 0.000 1.123 195 Y CA 0.579 58.729 58.100 0.082 0.000 1.142 195 Y CB -0.341 38.175 38.460 0.093 0.000 1.006 195 Y HN 0.120 nan 8.280 nan 0.000 0.518 196 A N 1.007 123.930 122.820 0.171 0.000 1.845 196 A HA -0.302 4.021 4.320 0.005 0.000 0.215 196 A C 1.946 179.566 177.584 0.060 0.000 1.195 196 A CA 2.108 54.200 52.037 0.092 0.000 0.616 196 A CB -1.290 17.753 19.000 0.072 0.000 0.832 196 A HN 0.600 nan 8.150 nan 0.000 0.443 197 N N -0.792 117.934 118.700 0.044 0.000 2.182 197 N HA -0.197 4.546 4.740 0.005 0.000 0.192 197 N C 1.200 176.725 175.510 0.026 0.000 1.007 197 N CA 1.790 54.855 53.050 0.024 0.000 0.873 197 N CB -0.299 38.191 38.487 0.006 0.000 0.998 197 N HN 0.298 nan 8.380 nan 0.000 0.436 198 L N -0.613 120.636 121.223 0.043 0.000 2.592 198 L HA 0.352 4.695 4.340 0.005 0.000 0.227 198 L C 1.433 178.336 176.870 0.057 0.000 1.127 198 L CA 1.008 55.878 54.840 0.050 0.000 0.884 198 L CB -0.554 41.548 42.059 0.072 0.000 1.065 198 L HN 0.420 nan 8.230 nan 0.000 0.457 199 G N -0.901 107.931 108.800 0.054 0.000 2.162 199 G HA2 -0.278 3.685 3.960 0.005 0.000 0.260 199 G HA3 -0.278 3.685 3.960 0.005 0.000 0.260 199 G C 0.600 175.525 174.900 0.043 0.000 0.976 199 G CA 0.309 45.433 45.100 0.040 0.000 0.655 199 G HN 0.807 nan 8.290 nan 0.000 0.533 200 A N -0.269 122.595 122.820 0.073 0.000 2.409 200 A HA 0.664 4.987 4.320 0.005 0.000 0.262 200 A C 0.447 178.031 177.584 -0.000 0.000 1.113 200 A CA 0.497 52.567 52.037 0.055 0.000 0.790 200 A CB 0.634 19.708 19.000 0.124 0.000 1.046 200 A HN 0.637 nan 8.150 nan 0.000 0.496 201 K N 3.469 123.841 120.400 -0.047 0.000 2.262 201 K HA 0.426 4.749 4.320 0.005 0.000 0.282 201 K C -0.116 176.372 176.600 -0.187 0.000 1.066 201 K CA -0.443 55.789 56.287 -0.092 0.000 0.901 201 K CB 0.096 32.555 32.500 -0.067 0.000 1.089 201 K HN 0.640 nan 8.250 nan 0.000 0.476 202 I N 2.167 122.554 120.570 -0.304 0.000 2.662 202 I HA 0.500 4.673 4.170 0.005 0.000 0.291 202 I C -1.845 174.057 176.117 -0.358 0.000 1.046 202 I CA -2.126 58.830 61.300 -0.573 0.000 1.361 202 I CB 0.713 38.047 38.000 -1.109 0.000 1.429 202 I HN 0.513 nan 8.210 nan 0.000 0.558 203 P HA 0.044 nan 4.420 nan 0.000 0.272 203 P C -0.834 176.401 177.300 -0.110 0.000 1.248 203 P CA -0.070 62.951 63.100 -0.132 0.000 0.799 203 P CB 0.353 32.038 31.700 -0.025 0.000 0.997 204 K N -1.129 119.233 120.400 -0.064 0.000 2.665 204 K HA 0.542 4.865 4.320 0.005 0.000 0.194 204 K C -0.021 176.534 176.600 -0.074 0.000 1.135 204 K CA -0.697 55.556 56.287 -0.056 0.000 1.089 204 K CB 0.249 32.700 32.500 -0.083 0.000 0.817 204 K HN 0.596 nan 8.250 nan 0.000 0.506 205 G N 0.763 109.559 108.800 -0.007 0.000 2.476 205 G HA2 0.396 4.359 3.960 0.005 0.000 0.309 205 G HA3 0.396 4.359 3.960 0.005 0.000 0.309 205 G C -1.747 173.364 174.900 0.352 0.000 1.575 205 G CA -0.537 44.614 45.100 0.086 0.000 0.913 205 G HN -0.002 nan 8.290 nan 0.000 0.623 206 V N 2.308 122.501 119.914 0.465 0.000 2.588 206 V HA 0.606 4.729 4.120 0.005 0.000 0.304 206 V C -0.460 175.764 176.094 0.217 0.000 1.042 206 V CA -0.974 61.516 62.300 0.316 0.000 0.877 206 V CB 1.782 33.737 31.823 0.220 0.000 0.996 206 V HN 0.760 nan 8.190 nan 0.000 0.425 207 L N 5.136 126.422 121.223 0.105 0.000 2.265 207 L HA 0.494 4.837 4.340 0.005 0.000 0.288 207 L C -0.463 176.408 176.870 0.003 0.000 1.058 207 L CA -0.160 54.642 54.840 -0.063 0.000 0.809 207 L CB 1.067 43.070 42.059 -0.092 0.000 1.179 207 L HN 0.491 nan 8.230 nan 0.000 0.429 208 L N 6.532 127.756 121.223 0.002 0.000 2.352 208 L HA 0.314 4.657 4.340 0.005 0.000 0.272 208 L C -0.151 176.730 176.870 0.019 0.000 1.109 208 L CA 0.093 54.962 54.840 0.049 0.000 0.952 208 L CB 0.928 43.060 42.059 0.123 0.000 1.314 208 L HN 0.380 nan 8.230 nan 0.000 0.427 209 V N 3.760 123.679 119.914 0.009 0.000 2.455 209 V HA 0.878 5.001 4.120 0.005 0.000 0.273 209 V C 0.360 176.463 176.094 0.015 0.000 1.045 209 V CA 0.476 62.776 62.300 0.001 0.000 0.976 209 V CB 0.501 32.322 31.823 -0.003 0.000 0.993 209 V HN 0.788 nan 8.190 nan 0.000 0.475 210 G N 6.710 115.520 108.800 0.017 0.000 2.411 210 G HA2 0.431 4.394 3.960 0.005 0.000 0.295 210 G HA3 0.431 4.394 3.960 0.005 0.000 0.295 210 G C -3.483 171.430 174.900 0.023 0.000 1.542 210 G CA -0.542 44.571 45.100 0.021 0.000 0.814 210 G HN 0.644 nan 8.290 nan 0.000 0.557 211 P HA 0.354 nan 4.420 nan 0.000 0.274 211 P C -2.725 174.590 177.300 0.024 0.000 1.260 211 P CA -1.096 62.015 63.100 0.018 0.000 0.793 211 P CB 0.223 31.931 31.700 0.015 0.000 1.048 212 P HA 0.173 nan 4.420 nan 0.000 0.275 212 P C 0.348 177.661 177.300 0.021 0.000 1.228 212 P CA 0.654 63.770 63.100 0.026 0.000 0.786 212 P CB -0.051 31.662 31.700 0.021 0.000 0.927 213 G N 1.038 109.852 108.800 0.025 0.000 2.351 213 G HA2 -0.203 3.760 3.960 0.005 0.000 0.297 213 G HA3 -0.203 3.760 3.960 0.005 0.000 0.297 213 G C 0.393 175.303 174.900 0.016 0.000 1.054 213 G CA 0.341 45.449 45.100 0.014 0.000 1.123 213 G HN 0.609 nan 8.290 nan 0.000 0.512 214 T N -0.817 113.753 114.554 0.026 0.000 3.332 214 T HA 0.485 4.838 4.350 0.005 0.000 0.304 214 T C 1.660 176.378 174.700 0.030 0.000 0.971 214 T CA 1.341 63.457 62.100 0.026 0.000 0.954 214 T CB -0.465 68.419 68.868 0.027 0.000 1.175 214 T HN 2.176 nan 8.240 nan 0.000 0.519 215 G N 2.314 111.132 108.800 0.030 0.000 2.221 215 G HA2 -0.274 3.689 3.960 0.005 0.000 0.265 215 G HA3 -0.274 3.689 3.960 0.005 0.000 0.265 215 G C 0.833 175.751 174.900 0.030 0.000 1.041 215 G CA 0.863 45.977 45.100 0.024 0.000 0.807 215 G HN 0.517 nan 8.290 nan 0.000 0.502 216 K N -0.782 119.652 120.400 0.057 0.000 1.995 216 K HA -0.019 4.304 4.320 0.005 0.000 0.207 216 K C 2.657 179.296 176.600 0.065 0.000 1.041 216 K CA 1.648 58.000 56.287 0.109 0.000 0.942 216 K CB -0.443 32.162 32.500 0.174 0.000 0.731 216 K HN 0.287 nan 8.250 nan 0.000 0.439 217 T N 2.678 117.242 114.554 0.017 0.000 2.737 217 T HA -0.181 4.172 4.350 0.005 0.000 0.269 217 T C 1.775 176.261 174.700 -0.357 0.000 1.040 217 T CA 1.328 63.198 62.100 -0.383 0.000 1.142 217 T CB -0.275 68.460 68.868 -0.221 0.000 0.861 217 T HN 0.092 nan 8.240 nan 0.000 0.456 218 L N 1.092 122.216 121.223 -0.164 0.000 1.976 218 L HA 0.072 4.415 4.340 0.005 0.000 0.209 218 L C 2.246 179.054 176.870 -0.104 0.000 1.071 218 L CA 1.575 56.331 54.840 -0.140 0.000 0.746 218 L CB -1.093 40.933 42.059 -0.054 0.000 0.890 218 L HN 0.199 nan 8.230 nan 0.000 0.432 219 L N 0.117 121.334 121.223 -0.010 0.000 2.079 219 L HA -0.120 4.223 4.340 0.005 0.000 0.210 219 L C 2.440 179.355 176.870 0.074 0.000 1.081 219 L CA 2.089 56.976 54.840 0.079 0.000 0.752 219 L CB -1.152 40.960 42.059 0.089 0.000 0.896 219 L HN 0.374 nan 8.230 nan 0.000 0.433 220 A N -0.096 122.735 122.820 0.017 0.000 1.837 220 A HA -0.297 4.026 4.320 0.005 0.000 0.216 220 A C 2.285 179.833 177.584 -0.060 0.000 1.210 220 A CA 2.371 54.459 52.037 0.086 0.000 0.632 220 A CB -0.820 18.150 19.000 -0.050 0.000 0.843 220 A HN 0.498 nan 8.150 nan 0.000 0.448 221 K N -0.467 119.589 120.400 -0.574 0.000 2.189 221 K HA -0.236 4.087 4.320 0.005 0.000 0.207 221 K C 2.226 178.556 176.600 -0.451 0.000 1.046 221 K CA 1.322 57.026 56.287 -0.971 0.000 0.928 221 K CB -0.434 31.504 32.500 -0.936 0.000 0.720 221 K HN 0.517 nan 8.250 nan 0.000 0.458 222 A N 1.025 123.691 122.820 -0.256 0.000 1.877 222 A HA -0.120 4.203 4.320 0.005 0.000 0.216 222 A C 2.416 179.799 177.584 -0.336 0.000 1.186 222 A CA 1.473 53.368 52.037 -0.237 0.000 0.620 222 A CB -0.597 18.407 19.000 0.007 0.000 0.822 222 A HN 0.079 nan 8.150 nan 0.000 0.443 223 V N 0.006 119.884 119.914 -0.061 0.000 2.332 223 V HA -0.269 3.854 4.120 0.005 0.000 0.248 223 V C 3.051 179.099 176.094 -0.077 0.000 1.055 223 V CA 1.995 64.286 62.300 -0.014 0.000 1.038 223 V CB -1.366 30.562 31.823 0.175 0.000 0.651 223 V HN 0.614 nan 8.190 nan 0.000 0.450 224 A N 0.595 123.409 122.820 -0.011 0.000 1.902 224 A HA -0.100 4.223 4.320 0.005 0.000 0.217 224 A C 2.424 179.922 177.584 -0.143 0.000 1.181 224 A CA 2.020 54.068 52.037 0.019 0.000 0.623 224 A CB -1.235 17.893 19.000 0.215 0.000 0.818 224 A HN 0.533 nan 8.150 nan 0.000 0.443 225 G N -0.743 107.898 108.800 -0.266 0.000 2.421 225 G HA2 -0.219 3.744 3.960 0.005 0.000 0.216 225 G HA3 -0.219 3.744 3.960 0.005 0.000 0.216 225 G C 1.416 176.017 174.900 -0.497 0.000 1.171 225 G CA 1.179 46.070 45.100 -0.349 0.000 0.775 225 G HN 0.518 nan 8.290 nan 0.000 0.543 226 E N 0.311 120.184 120.200 -0.546 0.000 2.333 226 E HA 0.117 4.470 4.350 0.005 0.000 0.198 226 E C 2.361 178.696 176.600 -0.441 0.000 1.007 226 E CA 0.978 57.034 56.400 -0.574 0.000 0.845 226 E CB -0.136 29.116 29.700 -0.747 0.000 0.766 226 E HN 0.380 nan 8.360 nan 0.000 0.507 227 A N -0.725 121.908 122.820 -0.311 0.000 2.252 227 A HA 0.064 4.387 4.320 0.005 0.000 0.213 227 A C -0.363 177.294 177.584 0.122 0.000 1.188 227 A CA 0.176 52.176 52.037 -0.061 0.000 0.863 227 A CB -0.349 18.646 19.000 -0.008 0.000 0.893 227 A HN 0.454 nan 8.150 nan 0.000 0.495 228 H N -0.497 118.528 119.070 -0.076 0.000 2.591 228 H HA -0.116 4.443 4.556 0.005 0.000 0.325 228 H C -0.262 175.053 175.328 -0.022 0.000 1.096 228 H CA 0.476 56.492 56.048 -0.054 0.000 1.108 228 H CB -2.503 27.228 29.762 -0.052 0.000 1.590 228 H HN 0.820 nan 8.280 nan 0.000 0.399 229 V N -2.148 117.820 119.914 0.091 0.000 3.007 229 V HA 0.661 4.784 4.120 0.005 0.000 0.311 229 V C -2.374 173.776 176.094 0.094 0.000 1.120 229 V CA -2.351 60.009 62.300 0.100 0.000 0.980 229 V CB 3.054 34.944 31.823 0.112 0.000 1.033 229 V HN 0.040 nan 8.190 nan 0.000 0.429 230 P HA 0.259 nan 4.420 nan 0.000 0.270 230 P C -1.253 176.057 177.300 0.016 0.000 1.223 230 P CA 0.157 63.248 63.100 -0.016 0.000 0.785 230 P CB 0.610 32.270 31.700 -0.067 0.000 0.923 231 F N 1.784 121.542 119.950 -0.319 0.000 2.507 231 F HA 0.537 5.067 4.527 0.004 0.000 0.328 231 F C -1.433 174.168 175.800 -0.331 0.000 1.136 231 F CA -0.938 56.958 58.000 -0.174 0.000 0.930 231 F CB 0.923 39.848 39.000 -0.124 0.000 1.166 231 F HN 0.055 nan 8.300 nan 0.000 0.436 232 F N 3.977 123.673 119.950 -0.424 0.000 2.449 232 F HA 0.468 4.998 4.527 0.004 0.000 0.342 232 F C 0.302 175.891 175.800 -0.351 0.000 1.127 232 F CA -0.588 57.252 58.000 -0.267 0.000 0.975 232 F CB 1.949 40.826 39.000 -0.206 0.000 1.146 232 F HN 0.345 nan 8.300 nan 0.000 0.444 233 S N 3.105 118.804 115.700 -0.003 0.000 2.608 233 S HA 0.780 5.253 4.470 0.005 0.000 0.291 233 S C -0.922 173.722 174.600 0.073 0.000 1.146 233 S CA -0.454 57.781 58.200 0.059 0.000 1.043 233 S CB 1.048 64.360 63.200 0.187 0.000 1.037 233 S HN 0.543 nan 8.310 nan 0.000 0.520 234 M N 3.034 122.675 119.600 0.069 0.000 2.183 234 M HA 0.442 4.925 4.480 0.005 0.000 0.277 234 M C -0.175 176.173 176.300 0.081 0.000 0.995 234 M CA -0.560 54.786 55.300 0.075 0.000 0.969 234 M CB 1.068 33.731 32.600 0.104 0.000 1.659 234 M HN 0.650 nan 8.290 nan 0.000 0.462 235 G N 2.601 111.434 108.800 0.055 0.000 2.340 235 G HA2 0.387 4.350 3.960 0.005 0.000 0.245 235 G HA3 0.387 4.350 3.960 0.005 0.000 0.245 235 G C 0.775 175.743 174.900 0.114 0.000 1.294 235 G CA 0.081 45.212 45.100 0.053 0.000 0.896 235 G HN 1.035 nan 8.290 nan 0.000 0.522 236 G N 1.567 110.426 108.800 0.097 0.000 2.480 236 G HA2 -0.240 3.722 3.960 0.005 0.000 0.216 236 G HA3 -0.240 3.722 3.960 0.005 0.000 0.216 236 G C 2.067 177.077 174.900 0.183 0.000 1.200 236 G CA 1.559 46.735 45.100 0.126 0.000 0.782 236 G HN 1.121 nan 8.290 nan 0.000 0.554 237 S N -0.330 115.432 115.700 0.103 0.000 2.603 237 S HA 0.140 4.613 4.470 0.005 0.000 0.220 237 S C 1.606 176.238 174.600 0.053 0.000 0.967 237 S CA 0.958 59.211 58.200 0.087 0.000 0.920 237 S CB -0.167 63.059 63.200 0.045 0.000 0.773 237 S HN 0.121 nan 8.310 nan 0.000 0.529 238 S N 0.194 115.895 115.700 0.002 0.000 3.033 238 S HA 0.392 4.865 4.470 0.005 0.000 0.258 238 S C -0.108 174.165 174.600 -0.544 0.000 1.207 238 S CA -0.343 57.722 58.200 -0.225 0.000 1.248 238 S CB -0.933 62.096 63.200 -0.285 0.000 0.932 238 S HN 0.659 nan 8.310 nan 0.000 0.472 239 F N -0.533 119.421 119.950 0.006 0.000 2.592 239 F HA 0.304 4.834 4.527 0.005 0.000 0.357 239 F C 0.649 176.444 175.800 -0.009 0.000 0.808 239 F CA -0.545 57.457 58.000 0.003 0.000 1.020 239 F CB 0.137 39.139 39.000 0.003 0.000 0.951 239 F HN 0.160 nan 8.300 nan 0.000 0.642 240 I N 1.592 122.255 120.570 0.156 0.000 2.546 240 I HA 0.223 4.396 4.170 0.005 0.000 0.275 240 I C -0.020 176.105 176.117 0.014 0.000 1.032 240 I CA 0.594 61.934 61.300 0.066 0.000 2.040 240 I CB -0.732 37.294 38.000 0.044 0.000 1.464 240 I HN 0.335 nan 8.210 nan 0.000 0.865 241 E N 1.004 121.206 120.200 0.003 0.000 2.665 241 E HA 0.206 4.559 4.350 0.005 0.000 0.165 241 E C 0.010 176.588 176.600 -0.035 0.000 0.895 241 E CA -0.288 56.094 56.400 -0.030 0.000 1.351 241 E CB -0.440 29.251 29.700 -0.016 0.000 1.058 241 E HN 0.492 nan 8.360 nan 0.000 0.514 242 M N -0.191 119.398 119.600 -0.019 0.000 2.312 242 M HA 0.603 5.086 4.480 0.005 0.000 0.214 242 M C -0.236 176.045 176.300 -0.032 0.000 0.803 242 M CA -0.477 54.851 55.300 0.046 0.000 1.831 242 M CB 0.292 32.949 32.600 0.095 0.000 1.114 242 M HN -0.010 nan 8.290 nan 0.000 0.892 243 F N -1.251 118.716 119.950 0.029 0.000 3.012 243 F HA 0.576 5.106 4.527 0.005 0.000 0.346 243 F C -0.931 174.884 175.800 0.025 0.000 1.239 243 F CA -0.878 57.136 58.000 0.023 0.000 1.028 243 F CB 1.307 40.317 39.000 0.017 0.000 1.497 243 F HN 0.035 nan 8.300 nan 0.000 0.521 244 V N 1.589 121.705 119.914 0.337 0.000 2.368 244 V HA 0.571 4.693 4.120 0.005 0.000 0.266 244 V C 0.174 176.344 176.094 0.126 0.000 1.045 244 V CA 1.281 63.685 62.300 0.175 0.000 0.899 244 V CB 0.076 31.990 31.823 0.151 0.000 1.006 244 V HN 0.932 nan 8.190 nan 0.000 0.470 245 G N 5.957 114.812 108.800 0.091 0.000 3.033 245 G HA2 -0.068 3.895 3.960 0.005 0.000 0.196 245 G HA3 -0.068 3.895 3.960 0.005 0.000 0.196 245 G C -0.475 174.463 174.900 0.064 0.000 1.078 245 G CA 0.019 45.158 45.100 0.065 0.000 0.805 245 G HN 0.656 nan 8.290 nan 0.000 0.472 246 L N 0.346 121.619 121.223 0.084 0.000 2.309 246 L HA 0.772 5.115 4.340 0.005 0.000 0.261 246 L C 1.284 178.217 176.870 0.105 0.000 1.021 246 L CA 0.790 55.680 54.840 0.082 0.000 0.823 246 L CB 1.237 43.339 42.059 0.072 0.000 1.366 246 L HN 1.463 nan 8.230 nan 0.000 0.423 247 G N 0.544 109.411 108.800 0.113 0.000 2.227 247 G HA2 -0.132 3.830 3.960 0.005 0.000 0.168 247 G HA3 -0.132 3.830 3.960 0.005 0.000 0.168 247 G C 0.674 175.696 174.900 0.203 0.000 1.006 247 G CA 0.609 45.812 45.100 0.173 0.000 0.684 247 G HN 0.851 nan 8.290 nan 0.000 0.489 248 A N 0.937 123.827 122.820 0.118 0.000 1.898 248 A HA 0.369 4.692 4.320 0.005 0.000 0.214 248 A C 2.546 180.178 177.584 0.080 0.000 1.183 248 A CA 2.610 54.691 52.037 0.073 0.000 0.622 248 A CB -0.548 18.471 19.000 0.031 0.000 0.824 248 A HN 1.536 nan 8.150 nan 0.000 0.444 249 S N -0.918 114.835 115.700 0.088 0.000 2.558 249 S HA 0.047 4.520 4.470 0.005 0.000 0.217 249 S C 1.653 176.326 174.600 0.120 0.000 0.975 249 S CA 0.393 58.642 58.200 0.082 0.000 0.912 249 S CB -0.332 62.906 63.200 0.063 0.000 0.776 249 S HN 0.506 nan 8.310 nan 0.000 0.526 250 R N 0.651 121.252 120.500 0.167 0.000 2.249 250 R HA 0.018 4.360 4.340 0.005 0.000 0.230 250 R C 1.571 178.015 176.300 0.241 0.000 1.121 250 R CA 1.131 57.345 56.100 0.191 0.000 0.997 250 R CB -0.455 29.962 30.300 0.195 0.000 0.867 250 R HN 0.393 nan 8.270 nan 0.000 0.465 251 V N -0.267 119.789 119.914 0.238 0.000 2.535 251 V HA -0.122 4.001 4.120 0.005 0.000 0.246 251 V C 2.275 178.511 176.094 0.236 0.000 1.045 251 V CA 1.327 63.767 62.300 0.233 0.000 1.058 251 V CB -0.401 31.495 31.823 0.122 0.000 0.689 251 V HN 0.258 nan 8.190 nan 0.000 0.461 252 R N 0.205 120.796 120.500 0.153 0.000 2.075 252 R HA -0.112 4.231 4.340 0.005 0.000 0.226 252 R C 2.077 178.469 176.300 0.154 0.000 1.114 252 R CA 1.597 57.784 56.100 0.144 0.000 0.972 252 R CB -0.196 30.157 30.300 0.090 0.000 0.869 252 R HN 0.566 nan 8.270 nan 0.000 0.437 253 D N 1.048 121.519 120.400 0.118 0.000 2.097 253 D HA -0.207 4.436 4.640 0.005 0.000 0.195 253 D C 1.955 178.286 176.300 0.052 0.000 0.989 253 D CA 0.844 54.893 54.000 0.081 0.000 0.827 253 D CB -0.402 40.441 40.800 0.072 0.000 0.966 253 D HN 0.162 nan 8.370 nan 0.000 0.456 254 L N 0.185 121.446 121.223 0.063 0.000 1.956 254 L HA -0.188 4.155 4.340 0.005 0.000 0.216 254 L C 2.328 179.112 176.870 -0.142 0.000 1.073 254 L CA 1.655 56.478 54.840 -0.028 0.000 0.762 254 L CB -0.856 41.209 42.059 0.011 0.000 0.889 254 L HN -0.114 nan 8.230 nan 0.000 0.433 255 F N -0.105 119.798 119.950 -0.078 0.000 2.269 255 F HA -0.210 4.320 4.527 0.004 0.000 0.301 255 F C 2.452 178.189 175.800 -0.106 0.000 1.082 255 F CA 1.435 59.380 58.000 -0.093 0.000 1.360 255 F CB -0.114 38.876 39.000 -0.017 0.000 1.041 255 F HN 0.333 nan 8.300 nan 0.000 0.512 256 E N 0.128 120.387 120.200 0.099 0.000 2.017 256 E HA -0.213 4.140 4.350 0.005 0.000 0.193 256 E C 2.190 178.753 176.600 -0.061 0.000 0.997 256 E CA 2.387 58.807 56.400 0.034 0.000 0.804 256 E CB -0.287 29.440 29.700 0.046 0.000 0.757 256 E HN 0.336 nan 8.360 nan 0.000 0.448 257 T N -1.617 112.856 114.554 -0.134 0.000 2.985 257 T HA 0.123 4.476 4.350 0.005 0.000 0.266 257 T C 1.938 176.354 174.700 -0.473 0.000 1.076 257 T CA 0.772 62.756 62.100 -0.193 0.000 1.135 257 T CB -0.258 68.545 68.868 -0.108 0.000 0.890 257 T HN 0.241 nan 8.240 nan 0.000 0.480 258 A N 2.208 124.554 122.820 -0.790 0.000 1.877 258 A HA -0.030 4.293 4.320 0.005 0.000 0.216 258 A C 2.354 179.746 177.584 -0.320 0.000 1.186 258 A CA 1.958 53.424 52.037 -0.952 0.000 0.620 258 A CB -0.680 17.817 19.000 -0.839 0.000 0.822 258 A HN 0.506 nan 8.150 nan 0.000 0.443 259 K N 0.370 120.673 120.400 -0.161 0.000 2.057 259 K HA -0.169 4.154 4.320 0.005 0.000 0.206 259 K C 2.024 178.603 176.600 -0.035 0.000 1.050 259 K CA 1.798 58.061 56.287 -0.040 0.000 0.935 259 K CB -0.165 32.343 32.500 0.014 0.000 0.715 259 K HN 0.372 nan 8.250 nan 0.000 0.439 260 K N 1.345 121.714 120.400 -0.051 0.000 2.059 260 K HA -0.239 4.084 4.320 0.005 0.000 0.212 260 K C 0.761 177.368 176.600 0.011 0.000 1.050 260 K CA 2.129 58.405 56.287 -0.018 0.000 0.927 260 K CB -0.233 32.258 32.500 -0.015 0.000 0.714 260 K HN 0.455 nan 8.250 nan 0.000 0.447 261 Q N 0.085 119.901 119.800 0.026 0.000 2.490 261 Q HA 0.496 4.839 4.340 0.005 0.000 0.397 261 Q C -0.735 175.324 176.000 0.098 0.000 0.937 261 Q CA -0.462 55.390 55.803 0.083 0.000 1.108 261 Q CB 0.952 29.778 28.738 0.147 0.000 1.336 261 Q HN 0.277 nan 8.270 nan 0.000 0.410 262 A N 2.056 124.911 122.820 0.060 0.000 2.466 262 A HA 0.395 4.718 4.320 0.005 0.000 0.238 262 A C -2.111 175.520 177.584 0.078 0.000 1.074 262 A CA -0.897 51.183 52.037 0.071 0.000 0.774 262 A CB -0.269 18.761 19.000 0.050 0.000 1.015 262 A HN 0.375 nan 8.150 nan 0.000 0.498 263 P HA 0.372 nan 4.420 nan 0.000 0.276 263 P C -0.312 177.064 177.300 0.128 0.000 1.230 263 P CA 0.074 63.236 63.100 0.103 0.000 0.776 263 P CB 1.128 32.889 31.700 0.102 0.000 0.888 264 S N 2.087 117.871 115.700 0.138 0.000 2.661 264 S HA 0.685 5.158 4.470 0.005 0.000 0.268 264 S C -1.457 173.241 174.600 0.164 0.000 1.162 264 S CA -0.833 57.480 58.200 0.188 0.000 0.817 264 S CB 0.855 64.220 63.200 0.276 0.000 1.141 264 S HN 0.210 nan 8.310 nan 0.000 0.477 265 I N 1.415 122.101 120.570 0.194 0.000 2.533 265 I HA 0.427 4.600 4.170 0.005 0.000 0.290 265 I C -1.101 175.010 176.117 -0.011 0.000 1.056 265 I CA -0.769 60.596 61.300 0.108 0.000 1.057 265 I CB 1.871 39.974 38.000 0.172 0.000 1.240 265 I HN 0.619 nan 8.210 nan 0.000 0.423 266 I N 5.827 126.345 120.570 -0.087 0.000 2.321 266 I HA 0.272 4.445 4.170 0.005 0.000 0.291 266 I C -0.686 175.363 176.117 -0.113 0.000 0.998 266 I CA -0.408 60.776 61.300 -0.194 0.000 1.227 266 I CB 1.496 39.224 38.000 -0.452 0.000 1.368 266 I HN 0.380 nan 8.210 nan 0.000 0.466 267 F N 8.394 128.124 119.950 -0.367 0.000 2.404 267 F HA 0.533 5.062 4.527 0.004 0.000 0.354 267 F C -0.359 175.401 175.800 -0.066 0.000 1.122 267 F CA -0.682 57.190 58.000 -0.214 0.000 1.080 267 F CB 0.879 39.704 39.000 -0.292 0.000 1.131 267 F HN 0.243 nan 8.300 nan 0.000 0.471 268 I N 5.800 125.949 120.570 -0.703 0.000 2.371 268 I HA 0.171 4.344 4.170 0.005 0.000 0.282 268 I C -0.743 174.898 176.117 -0.793 0.000 1.031 268 I CA -0.555 60.435 61.300 -0.516 0.000 1.180 268 I CB 0.952 38.828 38.000 -0.206 0.000 1.336 268 I HN 0.487 nan 8.210 nan 0.000 0.467 269 D N 5.217 125.229 120.400 -0.648 0.000 2.304 269 D HA 0.141 4.784 4.640 0.005 0.000 0.250 269 D C 0.427 176.647 176.300 -0.132 0.000 1.107 269 D CA 0.335 54.152 54.000 -0.305 0.000 0.885 269 D CB 0.792 41.658 40.800 0.110 0.000 1.192 269 D HN 0.453 nan 8.370 nan 0.000 0.436 270 E N 2.398 122.543 120.200 -0.091 0.000 2.287 270 E HA -0.224 4.128 4.350 0.005 0.000 0.229 270 E C 0.334 176.890 176.600 -0.074 0.000 1.194 270 E CA 0.193 56.563 56.400 -0.051 0.000 0.704 270 E CB -1.664 28.036 29.700 -0.001 0.000 1.216 270 E HN 0.542 nan 8.360 nan 0.000 0.381 271 I N 1.256 121.744 120.570 -0.136 0.000 2.361 271 I HA -0.183 3.990 4.170 0.005 0.000 0.251 271 I C 1.337 177.396 176.117 -0.097 0.000 1.133 271 I CA 2.071 63.283 61.300 -0.147 0.000 1.413 271 I CB -0.125 37.713 38.000 -0.270 0.000 1.073 271 I HN 0.463 nan 8.210 nan 0.000 0.424 272 D N 0.407 120.758 120.400 -0.081 0.000 2.652 272 D HA 0.045 4.688 4.640 0.005 0.000 0.247 272 D C 0.986 177.267 176.300 -0.033 0.000 1.232 272 D CA 0.735 54.703 54.000 -0.054 0.000 0.863 272 D CB -0.080 40.693 40.800 -0.046 0.000 1.023 272 D HN 0.430 nan 8.370 nan 0.000 0.474 273 A N 0.252 123.056 122.820 -0.027 0.000 2.545 273 A HA 0.318 4.641 4.320 0.005 0.000 0.263 273 A C 1.496 179.066 177.584 -0.023 0.000 1.202 273 A CA -0.316 51.717 52.037 -0.006 0.000 0.959 273 A CB -0.114 18.902 19.000 0.027 0.000 1.124 273 A HN 0.419 nan 8.150 nan 0.000 0.543 274 I N -5.428 115.111 120.570 -0.053 0.000 4.655 274 I HA 0.415 4.588 4.170 0.005 0.000 0.333 274 I C 0.895 176.972 176.117 -0.067 0.000 1.312 274 I CA 0.239 61.485 61.300 -0.089 0.000 1.270 274 I CB 0.750 38.652 38.000 -0.164 0.000 1.318 274 I HN 0.022 nan 8.210 nan 0.000 0.456 275 G N 3.022 111.792 108.800 -0.050 0.000 3.286 275 G HA2 0.502 4.465 3.960 0.005 0.000 0.303 275 G HA3 0.502 4.465 3.960 0.005 0.000 0.303 275 G C -0.440 174.442 174.900 -0.030 0.000 0.974 275 G CA -0.268 44.810 45.100 -0.037 0.000 1.635 275 G HN 0.249 nan 8.290 nan 0.000 0.535 288 D N -0.117 120.280 120.400 -0.004 0.000 2.616 288 D HA 0.432 5.075 4.640 0.005 0.000 0.238 288 D C -1.161 175.135 176.300 -0.006 0.000 1.354 288 D CA -0.104 53.891 54.000 -0.008 0.000 0.970 288 D CB 1.358 42.154 40.800 -0.008 0.000 1.369 288 D HN 0.506 nan 8.370 nan 0.000 0.585 289 E N 1.761 121.954 120.200 -0.013 0.000 4.452 289 E HA 0.230 4.583 4.350 0.005 0.000 0.189 289 E C 0.964 177.549 176.600 -0.025 0.000 1.163 289 E CA -0.646 55.747 56.400 -0.012 0.000 0.841 289 E CB 0.626 30.320 29.700 -0.011 0.000 2.367 289 E HN 0.194 nan 8.360 nan 0.000 0.483 290 R N 1.638 122.119 120.500 -0.032 0.000 2.228 290 R HA -0.262 4.081 4.340 0.005 0.000 0.264 290 R C 1.659 177.910 176.300 -0.080 0.000 1.179 290 R CA 2.096 58.160 56.100 -0.059 0.000 0.998 290 R CB -0.142 30.124 30.300 -0.057 0.000 0.885 290 R HN 0.327 nan 8.270 nan 0.000 0.466 291 E N -0.092 120.072 120.200 -0.061 0.000 2.333 291 E HA -0.273 4.080 4.350 0.005 0.000 0.200 291 E C 1.910 178.467 176.600 -0.072 0.000 1.010 291 E CA 1.378 57.739 56.400 -0.064 0.000 0.841 291 E CB -0.001 29.670 29.700 -0.048 0.000 0.757 291 E HN 0.598 nan 8.360 nan 0.000 0.508 292 Q N -0.401 119.360 119.800 -0.064 0.000 2.002 292 Q HA -0.161 4.182 4.340 0.005 0.000 0.204 292 Q C 2.282 178.223 176.000 -0.097 0.000 0.988 292 Q CA 2.073 57.840 55.803 -0.061 0.000 0.843 292 Q CB -0.175 28.546 28.738 -0.030 0.000 0.908 292 Q HN 0.223 nan 8.270 nan 0.000 0.420 293 T N 1.391 115.854 114.554 -0.152 0.000 2.701 293 T HA -0.047 4.306 4.350 0.005 0.000 0.263 293 T C 1.113 175.664 174.700 -0.248 0.000 1.040 293 T CA 0.499 62.424 62.100 -0.291 0.000 1.147 293 T CB -0.289 68.234 68.868 -0.575 0.000 0.865 293 T HN 0.088 nan 8.240 nan 0.000 0.426 294 L N 0.775 121.883 121.223 -0.192 0.000 2.470 294 L HA 0.137 4.480 4.340 0.005 0.000 0.243 294 L C 1.360 178.165 176.870 -0.108 0.000 1.227 294 L CA -0.126 54.638 54.840 -0.126 0.000 0.824 294 L CB 0.221 42.224 42.059 -0.095 0.000 1.175 294 L HN 0.254 nan 8.230 nan 0.000 0.503 295 N N -0.857 117.788 118.700 -0.092 0.000 2.282 295 N HA -0.302 4.440 4.740 0.005 0.000 0.222 295 N C 1.307 176.737 175.510 -0.134 0.000 0.937 295 N CA 2.016 55.005 53.050 -0.102 0.000 2.775 295 N CB -0.698 37.735 38.487 -0.091 0.000 0.817 295 N HN 0.661 nan 8.380 nan 0.000 0.463 296 Q N 0.635 120.355 119.800 -0.133 0.000 2.170 296 Q HA -0.057 4.286 4.340 0.005 0.000 0.203 296 Q C 2.078 177.977 176.000 -0.168 0.000 0.976 296 Q CA 1.111 56.824 55.803 -0.151 0.000 0.858 296 Q CB -0.098 28.575 28.738 -0.109 0.000 0.907 296 Q HN 0.506 nan 8.270 nan 0.000 0.433 297 L N 0.260 121.409 121.223 -0.124 0.000 1.950 297 L HA -0.187 4.156 4.340 0.005 0.000 0.210 297 L C 2.184 178.941 176.870 -0.190 0.000 1.079 297 L CA 1.484 56.264 54.840 -0.100 0.000 0.754 297 L CB -0.810 41.254 42.059 0.008 0.000 0.889 297 L HN 0.131 nan 8.230 nan 0.000 0.433 298 L N -0.079 121.064 121.223 -0.133 0.000 2.129 298 L HA -0.235 4.108 4.340 0.005 0.000 0.212 298 L C 2.606 179.359 176.870 -0.195 0.000 1.087 298 L CA 1.613 56.363 54.840 -0.149 0.000 0.757 298 L CB -1.486 40.515 42.059 -0.096 0.000 0.896 298 L HN 0.393 nan 8.230 nan 0.000 0.434 299 A N -0.352 122.336 122.820 -0.220 0.000 1.841 299 A HA -0.224 4.098 4.320 0.005 0.000 0.216 299 A C 2.335 179.727 177.584 -0.321 0.000 1.199 299 A CA 1.766 53.635 52.037 -0.280 0.000 0.621 299 A CB -0.582 18.218 19.000 -0.334 0.000 0.835 299 A HN 0.388 nan 8.150 nan 0.000 0.445 300 E N -0.873 119.087 120.200 -0.400 0.000 2.265 300 E HA -0.106 4.247 4.350 0.005 0.000 0.196 300 E C 1.761 178.047 176.600 -0.522 0.000 0.996 300 E CA 0.897 57.018 56.400 -0.465 0.000 0.832 300 E CB -0.149 29.067 29.700 -0.807 0.000 0.756 300 E HN 0.668 nan 8.360 nan 0.000 0.491 301 M N -0.231 119.094 119.600 -0.457 0.000 2.441 301 M HA -0.016 4.467 4.480 0.005 0.000 0.244 301 M C 0.840 177.014 176.300 -0.210 0.000 1.122 301 M CA 0.200 55.288 55.300 -0.352 0.000 1.041 301 M CB 0.497 32.884 32.600 -0.354 0.000 1.438 301 M HN -0.175 nan 8.290 nan 0.000 0.484 302 D N -0.042 120.262 120.400 -0.159 0.000 2.317 302 D HA 0.065 4.707 4.640 0.005 0.000 0.211 302 D C 1.568 177.831 176.300 -0.061 0.000 0.966 302 D CA 1.267 55.205 54.000 -0.103 0.000 0.876 302 D CB 0.753 41.499 40.800 -0.089 0.000 0.927 302 D HN 0.541 nan 8.370 nan 0.000 0.519 303 G N 0.044 108.823 108.800 -0.035 0.000 3.468 303 G HA2 -0.181 3.781 3.960 0.005 0.000 0.219 303 G HA3 -0.181 3.781 3.960 0.005 0.000 0.219 303 G C 0.192 175.105 174.900 0.021 0.000 0.968 303 G CA -0.557 44.533 45.100 -0.017 0.000 0.851 303 G HN 0.160 nan 8.290 nan 0.000 0.524 304 F N 2.675 122.556 119.950 -0.116 0.000 2.276 304 F HA 0.285 4.815 4.527 0.004 0.000 0.428 304 F C 1.175 176.923 175.800 -0.086 0.000 0.915 304 F CA 1.572 59.509 58.000 -0.105 0.000 1.051 304 F CB 0.424 39.342 39.000 -0.137 0.000 0.847 304 F HN 0.260 nan 8.300 nan 0.000 0.511 305 G N 2.986 111.507 108.800 -0.465 0.000 4.683 305 G HA2 0.320 4.283 3.960 0.005 0.000 0.273 305 G HA3 0.320 4.283 3.960 0.005 0.000 0.273 305 G C 0.344 175.118 174.900 -0.211 0.000 1.065 305 G CA 0.275 45.159 45.100 -0.359 0.000 0.837 305 G HN 0.797 nan 8.290 nan 0.000 0.526 306 S N -0.504 115.109 115.700 -0.145 0.000 3.186 306 S HA 0.190 4.663 4.470 0.005 0.000 0.253 306 S C 0.808 175.373 174.600 -0.058 0.000 1.071 306 S CA 0.871 59.014 58.200 -0.095 0.000 0.796 306 S CB 0.227 63.373 63.200 -0.090 0.000 0.818 306 S HN 0.266 nan 8.310 nan 0.000 0.498 307 E N 1.467 121.637 120.200 -0.049 0.000 2.637 307 E HA -0.165 4.188 4.350 0.005 0.000 0.265 307 E C 0.055 176.640 176.600 -0.024 0.000 1.073 307 E CA 0.869 57.248 56.400 -0.035 0.000 0.778 307 E CB -1.830 27.849 29.700 -0.035 0.000 1.362 307 E HN 0.604 nan 8.360 nan 0.000 0.413 308 N N -0.294 118.394 118.700 -0.019 0.000 2.909 308 N HA 0.148 4.891 4.740 0.005 0.000 0.243 308 N C 0.526 176.042 175.510 0.009 0.000 1.018 308 N CA 0.557 53.604 53.050 -0.005 0.000 1.068 308 N CB 0.081 38.563 38.487 -0.009 0.000 1.651 308 N HN 0.146 nan 8.380 nan 0.000 0.509 309 A N 3.638 126.461 122.820 0.005 0.000 2.438 309 A HA 0.363 4.686 4.320 0.005 0.000 0.280 309 A C -2.277 175.325 177.584 0.030 0.000 1.160 309 A CA -0.730 51.318 52.037 0.019 0.000 0.821 309 A CB -0.357 18.649 19.000 0.010 0.000 1.101 309 A HN 0.064 nan 8.150 nan 0.000 0.515 310 P HA 0.300 nan 4.420 nan 0.000 0.280 310 P C -0.784 176.559 177.300 0.072 0.000 1.386 310 P CA -0.005 63.128 63.100 0.056 0.000 0.899 310 P CB 0.951 32.699 31.700 0.081 0.000 1.098 311 V N 6.067 126.023 119.914 0.070 0.000 2.266 311 V HA 0.244 4.366 4.120 0.005 0.000 0.271 311 V C 0.493 176.644 176.094 0.095 0.000 1.032 311 V CA -0.554 61.793 62.300 0.078 0.000 0.806 311 V CB 0.531 32.387 31.823 0.055 0.000 1.052 311 V HN 0.449 nan 8.190 nan 0.000 0.449 312 I N 4.455 125.089 120.570 0.108 0.000 2.533 312 I HA 0.211 4.384 4.170 0.005 0.000 0.284 312 I C 0.184 176.381 176.117 0.133 0.000 1.109 312 I CA 0.177 61.553 61.300 0.126 0.000 1.412 312 I CB 1.438 39.541 38.000 0.172 0.000 1.396 312 I HN 0.336 nan 8.210 nan 0.000 0.543 313 V N 8.470 128.476 119.914 0.153 0.000 2.483 313 V HA 0.496 4.618 4.120 0.005 0.000 0.295 313 V C -0.459 175.833 176.094 0.329 0.000 1.035 313 V CA -0.492 61.920 62.300 0.187 0.000 0.896 313 V CB 1.682 33.639 31.823 0.223 0.000 0.986 313 V HN 0.539 nan 8.190 nan 0.000 0.447 314 L N 7.023 128.410 121.223 0.274 0.000 2.325 314 L HA 0.858 5.201 4.340 0.005 0.000 0.281 314 L C 0.070 176.978 176.870 0.062 0.000 1.004 314 L CA -0.436 54.574 54.840 0.283 0.000 0.823 314 L CB 1.589 43.885 42.059 0.396 0.000 1.236 314 L HN 0.828 nan 8.230 nan 0.000 0.415 315 A N 3.002 125.756 122.820 -0.109 0.000 2.374 315 A HA 0.946 5.269 4.320 0.005 0.000 0.317 315 A C -0.827 176.576 177.584 -0.300 0.000 1.094 315 A CA -0.499 51.293 52.037 -0.409 0.000 0.765 315 A CB 1.838 20.397 19.000 -0.734 0.000 1.268 315 A HN 0.721 nan 8.150 nan 0.000 0.438 316 A N 0.804 123.439 122.820 -0.309 0.000 2.356 316 A HA 0.820 5.142 4.320 0.005 0.000 0.310 316 A C -0.300 177.206 177.584 -0.130 0.000 1.075 316 A CA -0.265 51.700 52.037 -0.120 0.000 0.746 316 A CB 1.442 20.465 19.000 0.039 0.000 1.221 316 A HN 1.286 nan 8.150 nan 0.000 0.443 317 T N 0.135 114.638 114.554 -0.086 0.000 2.900 317 T HA 0.460 4.813 4.350 0.005 0.000 0.295 317 T C 0.623 175.307 174.700 -0.027 0.000 1.044 317 T CA -0.166 61.894 62.100 -0.066 0.000 0.995 317 T CB 0.953 69.770 68.868 -0.086 0.000 1.072 317 T HN 0.803 nan 8.240 nan 0.000 0.473 318 N N 2.124 120.815 118.700 -0.015 0.000 2.254 318 N HA 0.155 4.898 4.740 0.005 0.000 0.190 318 N C 0.231 175.736 175.510 -0.008 0.000 1.107 318 N CA -0.156 52.892 53.050 -0.003 0.000 0.869 318 N CB 0.443 38.934 38.487 0.006 0.000 0.983 318 N HN 0.131 nan 8.380 nan 0.000 0.487 319 R N 0.942 121.432 120.500 -0.016 0.000 2.564 319 R HA 0.281 4.624 4.340 0.005 0.000 0.282 319 R C -2.076 174.210 176.300 -0.023 0.000 1.573 319 R CA -1.791 54.299 56.100 -0.016 0.000 1.588 319 R CB 0.990 31.282 30.300 -0.013 0.000 1.154 319 R HN 0.201 nan 8.270 nan 0.000 0.606 320 P HA -0.140 nan 4.420 nan 0.000 0.223 320 P C 0.567 177.856 177.300 -0.017 0.000 1.151 320 P CA 0.942 64.027 63.100 -0.025 0.000 0.787 320 P CB 0.594 32.284 31.700 -0.018 0.000 0.788 321 E N 1.631 121.824 120.200 -0.012 0.000 2.007 321 E HA -0.204 4.149 4.350 0.005 0.000 0.203 321 E C 2.286 178.880 176.600 -0.011 0.000 1.020 321 E CA 1.501 57.896 56.400 -0.009 0.000 0.845 321 E CB -1.485 28.211 29.700 -0.007 0.000 0.779 321 E HN 0.427 nan 8.360 nan 0.000 0.466 322 I N -0.413 120.149 120.570 -0.013 0.000 2.850 322 I HA -0.037 4.136 4.170 0.005 0.000 0.266 322 I C 1.385 177.490 176.117 -0.019 0.000 1.257 322 I CA 0.176 61.467 61.300 -0.015 0.000 1.465 322 I CB -0.275 37.716 38.000 -0.014 0.000 1.091 322 I HN -0.056 nan 8.210 nan 0.000 0.467 323 L N 2.650 123.860 121.223 -0.023 0.000 2.543 323 L HA -0.060 4.283 4.340 0.005 0.000 0.285 323 L C 0.484 177.344 176.870 -0.017 0.000 1.236 323 L CA 0.493 55.316 54.840 -0.028 0.000 0.871 323 L CB 0.113 42.152 42.059 -0.033 0.000 1.121 323 L HN 0.329 nan 8.230 nan 0.000 0.501 324 D N 6.355 126.746 120.400 -0.015 0.000 2.382 324 D HA 0.029 4.672 4.640 0.005 0.000 0.259 324 D C -1.465 174.837 176.300 0.004 0.000 1.224 324 D CA -1.236 52.760 54.000 -0.007 0.000 0.894 324 D CB 1.279 42.075 40.800 -0.007 0.000 1.127 324 D HN 0.313 nan 8.370 nan 0.000 0.487 325 P HA -0.127 nan 4.420 nan 0.000 0.227 325 P C 0.650 177.959 177.300 0.014 0.000 1.145 325 P CA 0.556 63.661 63.100 0.008 0.000 0.769 325 P CB 0.273 31.975 31.700 0.003 0.000 0.769 326 A N 0.026 122.854 122.820 0.013 0.000 1.871 326 A HA 0.004 4.327 4.320 0.005 0.000 0.211 326 A C 2.212 179.814 177.584 0.031 0.000 1.207 326 A CA 0.434 52.479 52.037 0.013 0.000 0.620 326 A CB -1.355 17.645 19.000 0.000 0.000 0.860 326 A HN 0.085 nan 8.150 nan 0.000 0.450 327 L N -0.605 120.651 121.223 0.055 0.000 2.283 327 L HA -0.253 4.089 4.340 0.005 0.000 0.217 327 L C 2.325 179.291 176.870 0.159 0.000 1.104 327 L CA 1.393 56.307 54.840 0.123 0.000 0.772 327 L CB -0.328 41.844 42.059 0.189 0.000 0.899 327 L HN 0.458 nan 8.230 nan 0.000 0.439 328 M N -1.685 117.981 119.600 0.110 0.000 2.428 328 M HA 0.055 4.538 4.480 0.005 0.000 0.239 328 M C 0.516 176.854 176.300 0.064 0.000 1.121 328 M CA 0.061 55.427 55.300 0.110 0.000 1.019 328 M CB 0.217 32.864 32.600 0.078 0.000 1.485 328 M HN 0.035 nan 8.290 nan 0.000 0.484 329 R N 1.823 122.346 120.500 0.038 0.000 2.570 329 R HA 0.101 4.444 4.340 0.005 0.000 0.277 329 R C -2.276 174.028 176.300 0.007 0.000 1.039 329 R CA -1.411 54.699 56.100 0.016 0.000 1.065 329 R CB -0.397 29.905 30.300 0.003 0.000 0.964 329 R HN -0.079 nan 8.270 nan 0.000 0.428 330 P HA -0.114 nan 4.420 nan 0.000 0.263 330 P C 0.582 177.868 177.300 -0.024 0.000 1.168 330 P CA 1.146 64.243 63.100 -0.005 0.000 0.759 330 P CB 0.507 32.205 31.700 -0.004 0.000 0.782 331 G N 1.877 110.654 108.800 -0.038 0.000 2.195 331 G HA2 -0.212 3.751 3.960 0.005 0.000 0.224 331 G HA3 -0.212 3.751 3.960 0.005 0.000 0.224 331 G C 0.559 175.399 174.900 -0.099 0.000 0.990 331 G CA -0.072 44.991 45.100 -0.062 0.000 0.639 331 G HN 0.565 nan 8.290 nan 0.000 0.514 332 R N -1.399 119.040 120.500 -0.102 0.000 2.792 332 R HA 0.530 4.873 4.340 0.005 0.000 0.100 332 R C -0.005 176.188 176.300 -0.179 0.000 0.904 332 R CA -0.673 55.303 56.100 -0.207 0.000 0.707 332 R CB -0.274 29.916 30.300 -0.184 0.000 0.663 332 R HN 0.064 nan 8.270 nan 0.000 0.354 333 F N 3.479 123.437 119.950 0.013 0.000 2.651 333 F HA -0.042 4.487 4.527 0.004 0.000 0.369 333 F C 0.905 176.716 175.800 0.019 0.000 1.187 333 F CA -0.412 57.601 58.000 0.022 0.000 1.335 333 F CB -0.286 38.725 39.000 0.018 0.000 1.707 333 F HN 0.438 nan 8.300 nan 0.000 0.637 334 D N 1.081 121.568 120.400 0.146 0.000 2.083 334 D HA -0.177 4.466 4.640 0.005 0.000 0.199 334 D C 0.824 177.183 176.300 0.098 0.000 0.980 334 D CA 0.758 54.814 54.000 0.094 0.000 0.851 334 D CB -0.445 40.385 40.800 0.050 0.000 0.997 334 D HN 0.335 nan 8.370 nan 0.000 0.449 335 R N 1.542 122.103 120.500 0.101 0.000 2.347 335 R HA 0.143 4.486 4.340 0.005 0.000 0.304 335 R C 0.261 176.624 176.300 0.104 0.000 1.072 335 R CA -0.419 55.736 56.100 0.092 0.000 0.980 335 R CB 0.158 30.512 30.300 0.090 0.000 0.986 335 R HN 0.464 nan 8.270 nan 0.000 0.448 336 Q N 1.472 121.317 119.800 0.074 0.000 2.215 336 Q HA 0.554 4.897 4.340 0.005 0.000 0.256 336 Q C -1.191 174.840 176.000 0.051 0.000 0.972 336 Q CA -1.096 54.743 55.803 0.060 0.000 0.889 336 Q CB 2.115 30.875 28.738 0.036 0.000 1.281 336 Q HN 0.420 nan 8.270 nan 0.000 0.456 337 V N 2.365 122.308 119.914 0.047 0.000 2.638 337 V HA 0.370 4.493 4.120 0.005 0.000 0.306 337 V C -0.803 175.309 176.094 0.030 0.000 1.052 337 V CA -0.815 61.508 62.300 0.038 0.000 0.885 337 V CB 1.607 33.456 31.823 0.043 0.000 0.999 337 V HN 0.654 nan 8.190 nan 0.000 0.424 338 L N 4.921 126.157 121.223 0.020 0.000 2.344 338 L HA 0.845 5.188 4.340 0.005 0.000 0.272 338 L C -0.205 176.673 176.870 0.015 0.000 1.035 338 L CA -0.578 54.273 54.840 0.017 0.000 0.807 338 L CB 1.721 43.787 42.059 0.013 0.000 1.237 338 L HN 0.488 nan 8.230 nan 0.000 0.442 339 V N 0.689 120.613 119.914 0.017 0.000 2.697 339 V HA 0.536 4.659 4.120 0.005 0.000 0.296 339 V C -1.584 174.520 176.094 0.016 0.000 1.140 339 V CA -0.248 62.061 62.300 0.015 0.000 0.921 339 V CB 1.697 33.533 31.823 0.021 0.000 1.036 339 V HN 0.814 nan 8.190 nan 0.000 0.438 340 D N 4.005 124.412 120.400 0.012 0.000 2.494 340 D HA 0.523 5.166 4.640 0.005 0.000 0.259 340 D C -0.339 175.968 176.300 0.013 0.000 1.109 340 D CA -0.537 53.471 54.000 0.013 0.000 1.040 340 D CB 1.037 41.845 40.800 0.012 0.000 1.175 340 D HN 0.636 nan 8.370 nan 0.000 0.584 341 K N 0.941 121.349 120.400 0.014 0.000 2.380 341 K HA 0.203 4.526 4.320 0.005 0.000 0.267 341 K C -2.081 174.527 176.600 0.013 0.000 0.990 341 K CA -0.880 55.415 56.287 0.013 0.000 0.946 341 K CB 0.010 32.518 32.500 0.014 0.000 0.937 341 K HN 0.312 nan 8.250 nan 0.000 0.491 342 P HA 0.030 nan 4.420 nan 0.000 0.285 342 P C -0.972 176.339 177.300 0.018 0.000 1.259 342 P CA -0.473 62.631 63.100 0.006 0.000 0.794 342 P CB 0.772 32.467 31.700 -0.008 0.000 0.940 343 D N 2.538 122.956 120.400 0.030 0.000 2.314 343 D HA -0.092 4.551 4.640 0.005 0.000 0.252 343 D C 1.000 177.349 176.300 0.082 0.000 1.295 343 D CA -0.313 53.727 54.000 0.067 0.000 0.995 343 D CB -0.052 40.791 40.800 0.071 0.000 1.125 343 D HN 0.282 nan 8.370 nan 0.000 0.537 344 F N 0.367 120.319 119.950 0.005 0.000 2.128 344 F HA -0.089 4.440 4.527 0.004 0.000 0.295 344 F C 1.860 177.663 175.800 0.005 0.000 1.100 344 F CA 1.199 59.202 58.000 0.005 0.000 1.260 344 F CB -0.290 38.712 39.000 0.004 0.000 1.009 344 F HN 0.067 nan 8.300 nan 0.000 0.476 345 N N 0.587 119.384 118.700 0.161 0.000 2.381 345 N HA -0.045 4.698 4.740 0.005 0.000 0.182 345 N C 2.020 177.492 175.510 -0.063 0.000 1.025 345 N CA 1.061 54.124 53.050 0.022 0.000 0.888 345 N CB -0.918 37.631 38.487 0.104 0.000 0.965 345 N HN 0.472 nan 8.380 nan 0.000 0.438 346 G N 0.602 109.382 108.800 -0.034 0.000 2.433 346 G HA2 -0.262 3.701 3.960 0.005 0.000 0.216 346 G HA3 -0.262 3.701 3.960 0.005 0.000 0.216 346 G C 1.735 176.588 174.900 -0.078 0.000 1.186 346 G CA 0.574 45.650 45.100 -0.040 0.000 0.779 346 G HN 0.239 nan 8.290 nan 0.000 0.543 347 R N -0.339 120.087 120.500 -0.123 0.000 2.096 347 R HA 0.042 4.385 4.340 0.005 0.000 0.235 347 R C 2.666 178.865 176.300 -0.169 0.000 1.127 347 R CA 0.820 56.838 56.100 -0.136 0.000 0.968 347 R CB -0.720 29.480 30.300 -0.165 0.000 0.861 347 R HN 0.287 nan 8.270 nan 0.000 0.440 348 V N 1.794 121.547 119.914 -0.267 0.000 2.307 348 V HA -0.269 3.854 4.120 0.005 0.000 0.245 348 V C 2.365 178.386 176.094 -0.122 0.000 1.045 348 V CA 2.170 64.328 62.300 -0.236 0.000 1.024 348 V CB -0.581 31.058 31.823 -0.306 0.000 0.651 348 V HN 0.533 nan 8.190 nan 0.000 0.449 349 E N 0.230 120.371 120.200 -0.097 0.000 2.130 349 E HA -0.267 4.086 4.350 0.005 0.000 0.196 349 E C 2.145 178.717 176.600 -0.047 0.000 0.998 349 E CA 1.957 58.321 56.400 -0.060 0.000 0.806 349 E CB -0.363 29.309 29.700 -0.046 0.000 0.738 349 E HN 0.460 nan 8.360 nan 0.000 0.459 350 I N 0.781 121.330 120.570 -0.035 0.000 2.226 350 I HA -0.208 3.965 4.170 0.005 0.000 0.245 350 I C 2.457 178.605 176.117 0.052 0.000 1.100 350 I CA 0.882 62.193 61.300 0.019 0.000 1.374 350 I CB -1.051 36.976 38.000 0.045 0.000 1.057 350 I HN 0.197 nan 8.210 nan 0.000 0.413 351 L N 0.446 121.675 121.223 0.010 0.000 2.072 351 L HA -0.088 4.255 4.340 0.005 0.000 0.205 351 L C 2.429 179.302 176.870 0.006 0.000 1.079 351 L CA 1.453 56.308 54.840 0.025 0.000 0.752 351 L CB -1.157 40.892 42.059 -0.017 0.000 0.906 351 L HN 0.179 nan 8.230 nan 0.000 0.436 352 K N -0.004 120.380 120.400 -0.027 0.000 2.113 352 K HA -0.157 4.166 4.320 0.005 0.000 0.208 352 K C 2.007 178.575 176.600 -0.053 0.000 1.047 352 K CA 1.499 57.765 56.287 -0.035 0.000 0.928 352 K CB -0.177 32.298 32.500 -0.041 0.000 0.716 352 K HN 0.194 nan 8.250 nan 0.000 0.446 353 V N 0.496 120.358 119.914 -0.087 0.000 2.261 353 V HA -0.213 3.910 4.120 0.005 0.000 0.246 353 V C 2.001 177.939 176.094 -0.260 0.000 1.047 353 V CA 1.678 63.861 62.300 -0.195 0.000 1.015 353 V CB -0.588 31.057 31.823 -0.297 0.000 0.642 353 V HN 0.362 nan 8.190 nan 0.000 0.446 354 H N -1.771 117.281 119.070 -0.030 0.000 2.526 354 H HA 0.231 4.789 4.556 0.005 0.000 0.274 354 H C 1.749 177.063 175.328 -0.024 0.000 0.999 354 H CA 0.351 56.382 56.048 -0.027 0.000 1.157 354 H CB 0.658 30.403 29.762 -0.028 0.000 1.407 354 H HN 0.346 nan 8.280 nan 0.000 0.568 355 I N 0.763 121.361 120.570 0.046 0.000 3.035 355 I HA -0.044 4.129 4.170 0.005 0.000 0.271 355 I C 1.218 177.342 176.117 0.010 0.000 1.190 355 I CA 0.243 61.560 61.300 0.029 0.000 1.472 355 I CB 0.169 38.177 38.000 0.013 0.000 1.116 355 I HN -0.046 nan 8.210 nan 0.000 0.443 356 K N 0.836 121.231 120.400 -0.009 0.000 2.578 356 K HA -0.076 4.246 4.320 0.005 0.000 0.279 356 K C 1.207 177.804 176.600 -0.004 0.000 0.983 356 K CA 1.144 57.421 56.287 -0.017 0.000 1.078 356 K CB -0.160 32.317 32.500 -0.038 0.000 0.852 356 K HN 0.444 nan 8.250 nan 0.000 0.490 357 G N 1.897 110.694 108.800 -0.006 0.000 2.328 357 G HA2 -0.297 3.665 3.960 0.005 0.000 0.256 357 G HA3 -0.297 3.665 3.960 0.005 0.000 0.256 357 G C 0.097 174.997 174.900 0.001 0.000 1.014 357 G CA 0.325 45.424 45.100 -0.003 0.000 0.620 357 G HN 0.613 nan 8.290 nan 0.000 0.530 358 V N 1.479 121.396 119.914 0.006 0.000 2.686 358 V HA 0.408 4.530 4.120 0.005 0.000 0.295 358 V C 0.865 176.963 176.094 0.007 0.000 1.055 358 V CA 0.309 62.614 62.300 0.007 0.000 1.050 358 V CB 1.626 33.457 31.823 0.013 0.000 0.984 358 V HN 0.527 nan 8.190 nan 0.000 0.482 359 K N 5.064 125.468 120.400 0.008 0.000 2.250 359 K HA 0.452 4.774 4.320 0.005 0.000 0.285 359 K C -1.057 175.555 176.600 0.020 0.000 1.097 359 K CA -0.394 55.899 56.287 0.011 0.000 0.913 359 K CB 0.072 32.577 32.500 0.008 0.000 1.179 359 K HN 0.518 nan 8.250 nan 0.000 0.462 360 L N 3.199 124.434 121.223 0.020 0.000 2.343 360 L HA 0.446 4.789 4.340 0.005 0.000 0.275 360 L C 0.377 177.262 176.870 0.026 0.000 1.056 360 L CA -0.407 54.450 54.840 0.028 0.000 0.804 360 L CB 1.836 43.908 42.059 0.022 0.000 1.203 360 L HN 0.720 nan 8.230 nan 0.000 0.440 361 A N 1.712 124.551 122.820 0.032 0.000 3.290 361 A HA 0.288 4.611 4.320 0.005 0.000 0.297 361 A C 1.015 178.607 177.584 0.013 0.000 1.285 361 A CA -0.226 51.826 52.037 0.025 0.000 1.060 361 A CB -0.779 18.243 19.000 0.036 0.000 1.114 361 A HN 0.835 nan 8.150 nan 0.000 0.601 362 N N 0.821 119.527 118.700 0.011 0.000 2.277 362 N HA -0.293 4.450 4.740 0.005 0.000 0.218 362 N C 0.911 176.424 175.510 0.004 0.000 0.498 362 N CA 2.596 55.650 53.050 0.007 0.000 3.895 362 N CB -1.109 37.381 38.487 0.005 0.000 0.804 362 N HN 0.637 nan 8.380 nan 0.000 0.289 363 D N 0.450 120.849 120.400 -0.001 0.000 2.244 363 D HA -0.139 4.504 4.640 0.005 0.000 0.197 363 D C 0.501 176.802 176.300 0.001 0.000 1.006 363 D CA 1.191 55.188 54.000 -0.005 0.000 0.888 363 D CB -0.300 40.489 40.800 -0.018 0.000 0.912 363 D HN 0.347 nan 8.370 nan 0.000 0.452 364 V N 2.366 122.283 119.914 0.006 0.000 2.420 364 V HA -0.046 4.077 4.120 0.005 0.000 0.274 364 V C 0.525 176.626 176.094 0.012 0.000 1.003 364 V CA -0.139 62.167 62.300 0.010 0.000 1.092 364 V CB -0.019 31.813 31.823 0.016 0.000 1.002 364 V HN 0.083 nan 8.190 nan 0.000 0.473 365 N N 4.975 123.684 118.700 0.014 0.000 2.476 365 N HA 0.290 5.033 4.740 0.005 0.000 0.257 365 N C 0.200 175.724 175.510 0.023 0.000 0.970 365 N CA -0.569 52.494 53.050 0.021 0.000 0.938 365 N CB 1.658 40.161 38.487 0.026 0.000 1.144 365 N HN 0.356 nan 8.380 nan 0.000 0.500 366 L N 3.424 124.656 121.223 0.016 0.000 2.127 366 L HA 0.122 4.465 4.340 0.005 0.000 0.203 366 L C 1.930 178.795 176.870 -0.009 0.000 1.080 366 L CA 1.513 56.349 54.840 -0.006 0.000 0.768 366 L CB -0.562 41.483 42.059 -0.025 0.000 0.924 366 L HN 0.586 nan 8.230 nan 0.000 0.444 367 Q N -0.531 119.292 119.800 0.039 0.000 2.181 367 Q HA -0.225 4.118 4.340 0.005 0.000 0.205 367 Q C 2.086 178.211 176.000 0.208 0.000 0.980 367 Q CA 1.421 57.312 55.803 0.146 0.000 0.862 367 Q CB -0.160 28.769 28.738 0.318 0.000 0.905 367 Q HN 0.465 nan 8.270 nan 0.000 0.429 368 E N -0.565 119.707 120.200 0.121 0.000 2.033 368 E HA -0.227 4.125 4.350 0.005 0.000 0.199 368 E C 1.937 178.595 176.600 0.097 0.000 1.011 368 E CA 1.807 58.268 56.400 0.102 0.000 0.815 368 E CB -0.173 29.561 29.700 0.056 0.000 0.755 368 E HN 0.385 nan 8.360 nan 0.000 0.451 369 V N -0.713 119.230 119.914 0.049 0.000 2.667 369 V HA -0.024 4.099 4.120 0.005 0.000 0.252 369 V C 2.001 178.099 176.094 0.007 0.000 1.065 369 V CA 1.638 63.954 62.300 0.026 0.000 1.083 369 V CB -0.202 31.623 31.823 0.004 0.000 0.692 369 V HN 0.280 nan 8.190 nan 0.000 0.468 370 A N 0.407 123.189 122.820 -0.062 0.000 2.070 370 A HA -0.187 4.136 4.320 0.005 0.000 0.220 370 A C 2.223 179.857 177.584 0.083 0.000 1.159 370 A CA 2.129 54.030 52.037 -0.227 0.000 0.656 370 A CB -0.545 17.916 19.000 -0.899 0.000 0.800 370 A HN 0.678 nan 8.150 nan 0.000 0.453 371 K N -0.060 120.539 120.400 0.332 0.000 2.044 371 K HA 0.092 4.415 4.320 0.005 0.000 0.204 371 K C 1.609 178.306 176.600 0.161 0.000 1.049 371 K CA 1.118 57.617 56.287 0.354 0.000 0.945 371 K CB -0.400 32.267 32.500 0.279 0.000 0.724 371 K HN 0.407 nan 8.250 nan 0.000 0.440 372 L N 0.179 121.465 121.223 0.105 0.000 2.275 372 L HA -0.014 4.328 4.340 0.005 0.000 0.215 372 L C 0.562 177.462 176.870 0.049 0.000 1.119 372 L CA 0.663 55.540 54.840 0.062 0.000 0.790 372 L CB -0.197 41.889 42.059 0.045 0.000 0.919 372 L HN 0.031 nan 8.230 nan 0.000 0.443 373 T N 1.191 115.775 114.554 0.050 0.000 3.149 373 T HA 0.630 4.983 4.350 0.005 0.000 0.373 373 T C -0.226 174.500 174.700 0.042 0.000 1.364 373 T CA -0.288 61.830 62.100 0.030 0.000 1.110 373 T CB 0.658 69.530 68.868 0.007 0.000 1.127 373 T HN 0.210 nan 8.240 nan 0.000 0.576 374 A N 1.407 124.255 122.820 0.047 0.000 2.371 374 A HA 0.757 5.079 4.320 0.005 0.000 0.311 374 A C 1.200 178.805 177.584 0.035 0.000 1.068 374 A CA -0.156 51.913 52.037 0.054 0.000 0.744 374 A CB 0.802 19.845 19.000 0.072 0.000 1.239 374 A HN 1.016 nan 8.150 nan 0.000 0.435 375 G N 0.862 109.681 108.800 0.032 0.000 2.200 375 G HA2 -0.227 3.736 3.960 0.005 0.000 0.268 375 G HA3 -0.227 3.736 3.960 0.005 0.000 0.268 375 G C 0.441 175.350 174.900 0.016 0.000 0.986 375 G CA 0.702 45.815 45.100 0.023 0.000 0.677 375 G HN 0.819 nan 8.290 nan 0.000 0.532 376 L N -0.415 120.816 121.223 0.014 0.000 2.499 376 L HA 0.279 4.622 4.340 0.005 0.000 0.281 376 L C 2.141 179.013 176.870 0.003 0.000 1.234 376 L CA 0.579 55.422 54.840 0.006 0.000 0.839 376 L CB 0.372 42.432 42.059 0.002 0.000 1.104 376 L HN 0.307 nan 8.230 nan 0.000 0.500 377 A N 2.318 125.137 122.820 -0.001 0.000 1.819 377 A HA 0.144 4.467 4.320 0.005 0.000 0.215 377 A C 1.460 179.042 177.584 -0.003 0.000 1.226 377 A CA 1.754 53.791 52.037 -0.000 0.000 0.608 377 A CB -0.697 18.302 19.000 -0.001 0.000 0.877 377 A HN 1.063 nan 8.150 nan 0.000 0.452 378 G N -3.493 105.299 108.800 -0.014 0.000 3.211 378 G HA2 0.178 4.141 3.960 0.005 0.000 0.202 378 G HA3 0.178 4.141 3.960 0.005 0.000 0.202 378 G C 1.306 176.183 174.900 -0.039 0.000 1.035 378 G CA 0.846 45.938 45.100 -0.013 0.000 0.846 378 G HN 1.294 nan 8.290 nan 0.000 0.464 379 A N 0.854 123.650 122.820 -0.039 0.000 1.968 379 A HA 0.160 4.483 4.320 0.005 0.000 0.217 379 A C 1.839 179.368 177.584 -0.092 0.000 1.169 379 A CA 2.238 54.234 52.037 -0.068 0.000 0.638 379 A CB -0.343 18.635 19.000 -0.037 0.000 0.812 379 A HN 0.316 nan 8.150 nan 0.000 0.446 380 D N 0.170 120.535 120.400 -0.058 0.000 2.117 380 D HA -0.101 4.542 4.640 0.005 0.000 0.198 380 D C 1.997 178.257 176.300 -0.065 0.000 0.982 380 D CA 0.897 54.865 54.000 -0.053 0.000 0.828 380 D CB -0.218 40.564 40.800 -0.029 0.000 0.967 380 D HN 0.433 nan 8.370 nan 0.000 0.464 381 L N 0.990 122.176 121.223 -0.062 0.000 1.955 381 L HA -0.204 4.139 4.340 0.005 0.000 0.213 381 L C 2.649 179.457 176.870 -0.105 0.000 1.072 381 L CA 1.386 56.192 54.840 -0.057 0.000 0.755 381 L CB -0.583 41.460 42.059 -0.026 0.000 0.888 381 L HN -0.022 nan 8.230 nan 0.000 0.432 382 A N -0.347 122.333 122.820 -0.233 0.000 2.032 382 A HA -0.251 4.072 4.320 0.005 0.000 0.221 382 A C 2.065 179.482 177.584 -0.277 0.000 1.165 382 A CA 2.047 53.776 52.037 -0.512 0.000 0.645 382 A CB -0.639 17.582 19.000 -1.299 0.000 0.807 382 A HN 0.506 nan 8.150 nan 0.000 0.453 383 N N -0.398 118.193 118.700 -0.182 0.000 2.207 383 N HA -0.010 4.733 4.740 0.005 0.000 0.182 383 N C 1.694 177.160 175.510 -0.072 0.000 1.020 383 N CA 1.200 54.182 53.050 -0.113 0.000 0.858 383 N CB -0.228 38.210 38.487 -0.082 0.000 0.991 383 N HN 0.540 nan 8.380 nan 0.000 0.427 384 I N 1.543 122.078 120.570 -0.058 0.000 2.142 384 I HA -0.238 3.935 4.170 0.005 0.000 0.240 384 I C 2.113 178.216 176.117 -0.023 0.000 1.078 384 I CA 0.851 62.133 61.300 -0.030 0.000 1.343 384 I CB -0.170 37.818 38.000 -0.020 0.000 1.046 384 I HN 0.073 nan 8.210 nan 0.000 0.405 385 I N 0.684 121.239 120.570 -0.026 0.000 2.300 385 I HA -0.357 3.816 4.170 0.005 0.000 0.252 385 I C 2.128 178.237 176.117 -0.013 0.000 1.119 385 I CA 1.847 63.144 61.300 -0.006 0.000 1.384 385 I CB -0.647 37.362 38.000 0.015 0.000 1.062 385 I HN 0.418 nan 8.210 nan 0.000 0.426 386 N N 0.574 119.253 118.700 -0.035 0.000 2.349 386 N HA -0.143 4.599 4.740 0.005 0.000 0.180 386 N C 1.753 177.243 175.510 -0.033 0.000 1.024 386 N CA 0.674 53.704 53.050 -0.034 0.000 0.869 386 N CB 0.098 38.558 38.487 -0.045 0.000 1.022 386 N HN -0.016 nan 8.380 nan 0.000 0.433 387 E N 0.534 120.715 120.200 -0.033 0.000 2.265 387 E HA 0.042 4.395 4.350 0.005 0.000 0.196 387 E C 1.434 178.019 176.600 -0.025 0.000 0.996 387 E CA 0.734 57.117 56.400 -0.028 0.000 0.832 387 E CB -0.455 29.231 29.700 -0.023 0.000 0.756 387 E HN 0.453 nan 8.360 nan 0.000 0.491 388 A N 1.194 124.006 122.820 -0.013 0.000 2.365 388 A HA -0.216 4.107 4.320 0.005 0.000 0.201 388 A C 2.379 179.937 177.584 -0.044 0.000 1.169 388 A CA 2.507 54.547 52.037 0.004 0.000 0.869 388 A CB -1.575 17.444 19.000 0.032 0.000 0.810 388 A HN 0.357 nan 8.150 nan 0.000 0.540 389 A N -1.368 121.429 122.820 -0.038 0.000 2.131 389 A HA -0.211 4.111 4.320 0.005 0.000 0.224 389 A C 2.121 179.649 177.584 -0.092 0.000 1.172 389 A CA 2.096 54.099 52.037 -0.057 0.000 0.672 389 A CB -0.746 18.235 19.000 -0.031 0.000 0.815 389 A HN 0.560 nan 8.150 nan 0.000 0.477 390 L N -1.904 119.271 121.223 -0.081 0.000 2.034 390 L HA -0.101 4.242 4.340 0.005 0.000 0.203 390 L C 2.529 179.332 176.870 -0.112 0.000 1.074 390 L CA 1.468 56.263 54.840 -0.076 0.000 0.748 390 L CB -0.640 41.388 42.059 -0.052 0.000 0.905 390 L HN 0.540 nan 8.230 nan 0.000 0.439 391 L N 0.417 121.568 121.223 -0.120 0.000 2.034 391 L HA -0.255 4.088 4.340 0.005 0.000 0.217 391 L C 2.456 179.126 176.870 -0.333 0.000 1.077 391 L CA 2.173 56.924 54.840 -0.148 0.000 0.769 391 L CB -0.711 41.303 42.059 -0.075 0.000 0.890 391 L HN 0.228 nan 8.230 nan 0.000 0.435 392 A N -0.187 122.280 122.820 -0.588 0.000 1.848 392 A HA -0.095 4.228 4.320 0.005 0.000 0.211 392 A C 2.337 179.712 177.584 -0.350 0.000 1.225 392 A CA 1.775 53.249 52.037 -0.938 0.000 0.637 392 A CB -1.871 16.753 19.000 -0.627 0.000 0.867 392 A HN 0.545 nan 8.150 nan 0.000 0.463 393 G N -1.130 107.545 108.800 -0.208 0.000 2.568 393 G HA2 -0.279 3.684 3.960 0.005 0.000 0.220 393 G HA3 -0.279 3.684 3.960 0.005 0.000 0.220 393 G C 1.574 176.425 174.900 -0.081 0.000 1.104 393 G CA 1.153 46.190 45.100 -0.105 0.000 0.738 393 G HN 0.562 nan 8.290 nan 0.000 0.574 394 R N 0.210 120.654 120.500 -0.093 0.000 2.082 394 R HA -0.075 4.268 4.340 0.005 0.000 0.234 394 R C 1.898 178.172 176.300 -0.044 0.000 1.136 394 R CA 1.399 57.463 56.100 -0.060 0.000 0.935 394 R CB -0.261 30.006 30.300 -0.055 0.000 0.842 394 R HN 0.270 nan 8.270 nan 0.000 0.430 395 N N 0.703 119.372 118.700 -0.052 0.000 2.571 395 N HA -0.122 4.621 4.740 0.005 0.000 0.189 395 N C 0.299 175.811 175.510 0.002 0.000 1.154 395 N CA 0.489 53.534 53.050 -0.008 0.000 0.907 395 N CB 0.082 38.589 38.487 0.033 0.000 0.977 395 N HN 0.317 nan 8.380 nan 0.000 0.449 396 N N 0.387 119.076 118.700 -0.019 0.000 2.967 396 N HA -0.199 4.544 4.740 0.005 0.000 0.218 396 N C -0.674 174.841 175.510 0.008 0.000 0.870 396 N CA 0.762 53.808 53.050 -0.006 0.000 1.030 396 N CB -1.098 37.390 38.487 0.003 0.000 1.027 396 N HN 0.190 nan 8.380 nan 0.000 0.603 397 Q N 1.014 120.834 119.800 0.034 0.000 2.320 397 Q HA 0.074 4.417 4.340 0.005 0.000 0.311 397 Q C 0.130 176.150 176.000 0.033 0.000 1.083 397 Q CA 1.045 56.899 55.803 0.085 0.000 1.001 397 Q CB 0.277 29.178 28.738 0.272 0.000 1.074 397 Q HN 0.193 nan 8.270 nan 0.000 0.379 398 K N 2.638 123.056 120.400 0.030 0.000 3.016 398 K HA 0.147 4.470 4.320 0.005 0.000 0.226 398 K C 0.124 176.740 176.600 0.027 0.000 1.245 398 K CA -0.053 56.243 56.287 0.015 0.000 1.174 398 K CB 0.630 33.133 32.500 0.005 0.000 1.572 398 K HN 0.376 nan 8.250 nan 0.000 0.462 399 E N -0.501 119.729 120.200 0.051 0.000 2.571 399 E HA 0.100 4.452 4.350 0.005 0.000 0.204 399 E C -0.296 176.357 176.600 0.088 0.000 0.851 399 E CA 0.180 56.618 56.400 0.063 0.000 1.358 399 E CB 0.864 30.605 29.700 0.069 0.000 1.327 399 E HN -0.064 nan 8.360 nan 0.000 0.665 400 V N 3.398 123.405 119.914 0.156 0.000 6.241 400 V HA -0.305 3.817 4.120 0.005 0.000 0.296 400 V C 0.159 176.372 176.094 0.199 0.000 0.558 400 V CA 1.254 63.677 62.300 0.205 0.000 0.647 400 V CB -1.997 29.873 31.823 0.078 0.000 0.380 400 V HN 0.283 nan 8.190 nan 0.000 0.685 401 R N 0.910 121.520 120.500 0.184 0.000 2.490 401 R HA 0.461 4.804 4.340 0.005 0.000 0.280 401 R C 1.184 177.460 176.300 -0.040 0.000 1.077 401 R CA -0.118 55.980 56.100 -0.004 0.000 1.065 401 R CB 0.689 30.925 30.300 -0.107 0.000 1.003 401 R HN 0.342 nan 8.270 nan 0.000 0.470 402 Q N 1.217 121.003 119.800 -0.023 0.000 2.268 402 Q HA -0.371 3.972 4.340 0.005 0.000 0.213 402 Q C 1.954 177.915 176.000 -0.066 0.000 0.995 402 Q CA 2.439 58.229 55.803 -0.022 0.000 0.901 402 Q CB -0.149 28.579 28.738 -0.018 0.000 0.921 402 Q HN 0.778 nan 8.270 nan 0.000 0.421 403 Q N -0.442 119.260 119.800 -0.164 0.000 2.096 403 Q HA -0.253 4.090 4.340 0.005 0.000 0.208 403 Q C 1.550 177.462 176.000 -0.146 0.000 0.993 403 Q CA 2.423 58.108 55.803 -0.196 0.000 0.862 403 Q CB -0.532 28.041 28.738 -0.275 0.000 0.915 403 Q HN 0.700 nan 8.270 nan 0.000 0.416 404 H N -0.178 118.893 119.070 0.002 0.000 2.293 404 H HA -0.104 4.455 4.556 0.005 0.000 0.300 404 H C 2.066 177.394 175.328 -0.001 0.000 1.082 404 H CA 1.546 57.594 56.048 -0.000 0.000 1.308 404 H CB -0.513 29.248 29.762 -0.001 0.000 1.375 404 H HN 0.210 nan 8.280 nan 0.000 0.495 405 L N 0.755 122.049 121.223 0.118 0.000 2.021 405 L HA -0.228 4.115 4.340 0.005 0.000 0.215 405 L C 2.476 179.371 176.870 0.043 0.000 1.074 405 L CA 1.726 56.603 54.840 0.061 0.000 0.760 405 L CB -0.931 41.151 42.059 0.039 0.000 0.889 405 L HN 0.239 nan 8.230 nan 0.000 0.433 406 K N -0.536 119.883 120.400 0.031 0.000 2.148 406 K HA -0.178 4.145 4.320 0.005 0.000 0.204 406 K C 2.143 178.759 176.600 0.026 0.000 1.050 406 K CA 0.871 57.170 56.287 0.020 0.000 0.942 406 K CB 0.133 32.636 32.500 0.006 0.000 0.724 406 K HN 0.091 nan 8.250 nan 0.000 0.446 407 E N 0.651 120.876 120.200 0.041 0.000 2.112 407 E HA -0.010 4.343 4.350 0.005 0.000 0.190 407 E C 0.946 177.573 176.600 0.045 0.000 0.979 407 E CA 0.734 57.163 56.400 0.048 0.000 0.814 407 E CB -0.088 29.663 29.700 0.085 0.000 0.762 407 E HN 0.340 nan 8.360 nan 0.000 0.460 408 A N 0.410 123.260 122.820 0.049 0.000 2.464 408 A HA -0.043 4.280 4.320 0.005 0.000 0.274 408 A C 1.136 178.732 177.584 0.019 0.000 1.633 408 A CA 0.867 52.921 52.037 0.027 0.000 1.015 408 A CB -0.693 18.320 19.000 0.022 0.000 1.454 408 A HN 0.224 nan 8.150 nan 0.000 0.665 409 V N 0.213 120.134 119.914 0.012 0.000 4.842 409 V HA -0.243 3.880 4.120 0.005 0.000 0.241 409 V C 0.844 176.944 176.094 0.011 0.000 0.638 409 V CA 2.137 64.443 62.300 0.010 0.000 0.729 409 V CB -2.255 29.576 31.823 0.014 0.000 0.619 409 V HN 0.980 nan 8.190 nan 0.000 0.925 410 E N -0.511 119.694 120.200 0.009 0.000 2.876 410 E HA 0.160 4.513 4.350 0.005 0.000 0.208 410 E C 1.308 177.910 176.600 0.004 0.000 0.981 410 E CA -0.648 55.758 56.400 0.008 0.000 1.174 410 E CB 0.392 30.099 29.700 0.011 0.000 1.047 410 E HN 0.528 nan 8.360 nan 0.000 0.477 411 R N 0.373 120.874 120.500 0.001 0.000 2.393 411 R HA 0.155 4.498 4.340 0.005 0.000 0.244 411 R C 0.728 177.028 176.300 -0.000 0.000 0.920 411 R CA 0.442 56.541 56.100 -0.002 0.000 1.076 411 R CB 0.802 31.097 30.300 -0.007 0.000 1.119 411 R HN 0.153 nan 8.270 nan 0.000 0.524 412 G N 1.729 110.530 108.800 0.003 0.000 2.635 412 G HA2 0.148 4.111 3.960 0.005 0.000 0.289 412 G HA3 0.148 4.111 3.960 0.005 0.000 0.289 412 G C -0.325 174.577 174.900 0.003 0.000 0.705 412 G CA 0.234 45.337 45.100 0.005 0.000 2.034 412 G HN 0.102 nan 8.290 nan 0.000 0.519 413 I N 0.743 121.314 120.570 0.002 0.000 2.637 413 I HA 0.314 4.487 4.170 0.005 0.000 0.285 413 I C 0.634 176.752 176.117 0.001 0.000 1.222 413 I CA -0.349 60.952 61.300 0.001 0.000 1.067 413 I CB 1.741 39.741 38.000 0.000 0.000 1.279 413 I HN 0.317 nan 8.210 nan 0.000 0.441 414 A N 4.416 127.238 122.820 0.002 0.000 2.044 414 A HA 0.596 4.919 4.320 0.005 0.000 0.213 414 A C 1.238 178.823 177.584 0.002 0.000 1.169 414 A CA 0.512 52.550 52.037 0.002 0.000 0.724 414 A CB -0.394 18.607 19.000 0.003 0.000 0.840 414 A HN 1.421 nan 8.150 nan 0.000 0.463 415 G N -0.109 108.692 108.800 0.001 0.000 2.905 415 G HA2 -0.123 3.840 3.960 0.005 0.000 0.209 415 G HA3 -0.123 3.840 3.960 0.005 0.000 0.209 415 G C -0.514 174.387 174.900 0.001 0.000 0.658 415 G CA 0.164 45.265 45.100 0.001 0.000 0.826 415 G HN 0.626 nan 8.290 nan 0.000 0.359 416 L N 3.002 124.225 121.223 0.001 0.000 2.305 416 L HA 0.558 4.901 4.340 0.005 0.000 0.284 416 L C 0.585 177.456 176.870 0.001 0.000 1.013 416 L CA -1.132 53.709 54.840 0.001 0.000 0.819 416 L CB 1.580 43.640 42.059 0.002 0.000 1.227 416 L HN 0.802 nan 8.230 nan 0.000 0.417 417 E N 4.372 124.572 120.200 0.001 0.000 2.254 417 E HA 0.437 4.790 4.350 0.005 0.000 0.261 417 E C -1.037 175.564 176.600 0.001 0.000 1.051 417 E CA -0.753 55.648 56.400 0.001 0.000 0.902 417 E CB 1.801 31.501 29.700 0.001 0.000 1.168 417 E HN 0.588 nan 8.360 nan 0.000 0.423 418 K N 0.000 120.400 120.400 0.001 0.000 2.780 418 K HA 0.000 4.323 4.320 0.005 0.000 0.191 418 K CA 0.000 56.287 56.287 0.001 0.000 0.838 418 K CB 0.000 32.500 32.500 0.001 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543