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 3gr1_1_C DATA FIRST_RESID 173 DATA SEQUENCE LDSLLGQEKE RFQVLPGRDK MLYVAAQNER DTLWARQVLA RGDYDKNARV DATA SEQUENCE INENEENKRI SIWLDTYYPQ LAYYRIHFDE PRKPVFWLSR QRNTMSKKEL DATA SEQUENCE EVLSQKLRAL MPYADSVNIT LMDDVTAAGQ AEAGLKQQAL PYSRRNHKGG DATA SEQUENCE VTFVIQGALD DVEILRARQF VDSYYRTWGG RYVQFAIELK 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 173 L HA 0.000 nan 4.340 nan 0.000 0.249 173 L C 0.000 176.871 176.870 0.002 0.000 1.165 173 L CA 0.000 54.843 54.840 0.005 0.000 0.813 173 L CB 0.000 42.064 42.059 0.008 0.000 0.961 174 D N 1.648 122.048 120.400 0.001 0.000 2.154 174 D HA -0.182 4.462 4.640 0.007 0.000 0.190 174 D C 1.634 177.932 176.300 -0.004 0.000 1.003 174 D CA 2.260 56.259 54.000 -0.001 0.000 0.849 174 D CB 0.246 41.046 40.800 -0.001 0.000 0.942 174 D HN 0.555 nan 8.370 nan 0.000 0.446 175 S N 0.662 116.360 115.700 -0.003 0.000 2.531 175 S HA -0.212 4.263 4.470 0.007 0.000 0.235 175 S C 1.994 176.589 174.600 -0.007 0.000 1.061 175 S CA 0.901 59.098 58.200 -0.005 0.000 1.250 175 S CB -0.954 62.245 63.200 -0.003 0.000 1.183 175 S HN 0.394 nan 8.310 nan 0.000 0.413 176 L N 0.115 121.335 121.223 -0.007 0.000 2.391 176 L HA -0.250 4.094 4.340 0.007 0.000 0.219 176 L C 1.854 178.715 176.870 -0.014 0.000 1.093 176 L CA 1.699 56.533 54.840 -0.010 0.000 0.792 176 L CB -0.348 41.708 42.059 -0.005 0.000 0.888 176 L HN 0.331 nan 8.230 nan 0.000 0.443 177 L N -1.757 119.459 121.223 -0.013 0.000 2.445 177 L HA 0.202 4.547 4.340 0.007 0.000 0.207 177 L C 2.284 179.143 176.870 -0.018 0.000 1.053 177 L CA 1.494 56.325 54.840 -0.015 0.000 0.841 177 L CB -0.479 41.575 42.059 -0.009 0.000 1.074 177 L HN 0.095 nan 8.230 nan 0.000 0.479 178 G N -1.300 107.491 108.800 -0.015 0.000 2.880 178 G HA2 -0.097 3.868 3.960 0.007 0.000 0.209 178 G HA3 -0.097 3.868 3.960 0.007 0.000 0.209 178 G C 0.677 175.566 174.900 -0.018 0.000 1.157 178 G CA -0.190 44.900 45.100 -0.016 0.000 0.779 178 G HN 0.378 nan 8.290 nan 0.000 0.539 179 Q N 0.861 120.650 119.800 -0.018 0.000 2.485 179 Q HA -0.074 4.270 4.340 0.007 0.000 0.348 179 Q C -0.707 175.278 176.000 -0.026 0.000 1.097 179 Q CA 0.627 56.418 55.803 -0.020 0.000 1.079 179 Q CB 0.302 29.027 28.738 -0.020 0.000 1.108 179 Q HN 0.195 nan 8.270 nan 0.000 0.400 180 E N 3.900 124.085 120.200 -0.025 0.000 2.145 180 E HA 0.200 4.554 4.350 0.007 0.000 0.270 180 E C -0.996 175.583 176.600 -0.035 0.000 0.906 180 E CA -0.712 55.670 56.400 -0.031 0.000 0.761 180 E CB 1.034 30.719 29.700 -0.026 0.000 1.116 180 E HN 0.452 nan 8.360 nan 0.000 0.408 181 K N 2.363 122.734 120.400 -0.048 0.000 2.218 181 K HA 0.128 4.452 4.320 0.007 0.000 0.276 181 K C 0.074 176.639 176.600 -0.058 0.000 1.022 181 K CA -0.257 55.995 56.287 -0.057 0.000 0.946 181 K CB 0.715 33.168 32.500 -0.079 0.000 1.000 181 K HN 0.553 nan 8.250 nan 0.000 0.468 182 E N 1.512 121.683 120.200 -0.047 0.000 2.289 182 E HA 0.151 4.505 4.350 0.007 0.000 0.278 182 E C 0.665 177.211 176.600 -0.090 0.000 1.032 182 E CA -0.517 55.860 56.400 -0.038 0.000 0.854 182 E CB 1.071 30.770 29.700 -0.001 0.000 1.046 182 E HN 0.360 nan 8.360 nan 0.000 0.409 183 R N 2.493 122.919 120.500 -0.123 0.000 2.091 183 R HA -0.024 4.320 4.340 0.007 0.000 0.238 183 R C -0.368 175.558 176.300 -0.622 0.000 1.136 183 R CA 1.441 57.330 56.100 -0.352 0.000 0.959 183 R CB 0.053 30.172 30.300 -0.302 0.000 0.856 183 R HN 0.609 nan 8.270 nan 0.000 0.437 184 F N -0.654 119.295 119.950 -0.001 0.000 2.546 184 F HA 0.455 4.986 4.527 0.007 0.000 0.320 184 F C -0.329 175.468 175.800 -0.006 0.000 1.076 184 F CA -0.810 57.196 58.000 0.009 0.000 0.928 184 F CB 2.063 41.092 39.000 0.048 0.000 1.189 184 F HN -0.121 nan 8.300 nan 0.000 0.465 185 Q N 1.769 121.663 119.800 0.156 0.000 2.310 185 Q HA 0.539 4.883 4.340 0.007 0.000 0.270 185 Q C -1.669 174.375 176.000 0.073 0.000 1.025 185 Q CA -0.779 55.073 55.803 0.082 0.000 0.772 185 Q CB 2.696 31.453 28.738 0.032 0.000 1.253 185 Q HN 0.626 nan 8.270 nan 0.000 0.450 186 V N 6.740 126.686 119.914 0.054 0.000 2.364 186 V HA 0.488 4.612 4.120 0.007 0.000 0.272 186 V C -1.190 174.929 176.094 0.042 0.000 1.036 186 V CA -0.269 62.049 62.300 0.030 0.000 0.880 186 V CB 0.650 32.466 31.823 -0.012 0.000 0.991 186 V HN 0.720 nan 8.190 nan 0.000 0.460 187 L N 9.787 131.053 121.223 0.072 0.000 2.388 187 L HA 0.509 4.853 4.340 0.007 0.000 0.267 187 L C -2.381 174.593 176.870 0.173 0.000 0.995 187 L CA -1.757 53.149 54.840 0.110 0.000 0.864 187 L CB 2.238 44.367 42.059 0.117 0.000 1.216 187 L HN 0.467 nan 8.230 nan 0.000 0.430 188 P HA 0.124 nan 4.420 nan 0.000 0.268 188 P C -0.154 177.261 177.300 0.191 0.000 1.205 188 P CA 0.169 63.350 63.100 0.135 0.000 0.771 188 P CB 1.736 33.480 31.700 0.074 0.000 0.858 189 G N 2.237 111.192 108.800 0.259 0.000 2.932 189 G HA2 0.327 4.291 3.960 0.007 0.000 0.283 189 G HA3 0.327 4.291 3.960 0.007 0.000 0.283 189 G C 0.598 175.577 174.900 0.132 0.000 1.336 189 G CA -0.780 44.457 45.100 0.228 0.000 1.056 189 G HN 0.293 nan 8.290 nan 0.000 0.522 190 R N -0.546 119.990 120.500 0.060 0.000 2.307 190 R HA 0.031 4.375 4.340 0.007 0.000 0.199 190 R C 0.607 176.934 176.300 0.045 0.000 1.000 190 R CA 1.087 57.204 56.100 0.028 0.000 1.023 190 R CB 0.220 30.508 30.300 -0.021 0.000 0.908 190 R HN 0.586 nan 8.270 nan 0.000 0.473 191 D N -0.613 119.844 120.400 0.094 0.000 2.388 191 D HA 0.035 4.679 4.640 0.007 0.000 0.221 191 D C 0.318 176.661 176.300 0.071 0.000 1.133 191 D CA -0.267 53.781 54.000 0.079 0.000 0.831 191 D CB 0.384 41.242 40.800 0.097 0.000 0.962 191 D HN -0.189 nan 8.370 nan 0.000 0.502 192 K N -1.290 119.152 120.400 0.072 0.000 3.610 192 K HA -0.138 4.186 4.320 0.007 0.000 0.283 192 K C 0.097 176.714 176.600 0.028 0.000 1.210 192 K CA 0.729 57.042 56.287 0.044 0.000 1.026 192 K CB -1.432 31.082 32.500 0.024 0.000 1.295 192 K HN 0.338 nan 8.250 nan 0.000 0.468 193 M N 1.243 120.863 119.600 0.033 0.000 2.242 193 M HA 0.247 4.731 4.480 0.007 0.000 0.344 193 M C 0.678 176.912 176.300 -0.110 0.000 1.140 193 M CA -0.046 55.189 55.300 -0.108 0.000 1.160 193 M CB 0.289 32.716 32.600 -0.288 0.000 1.491 193 M HN 0.022 nan 8.290 nan 0.000 0.459 194 L N 3.314 124.426 121.223 -0.185 0.000 2.276 194 L HA 0.303 4.648 4.340 0.007 0.000 0.286 194 L C -0.967 175.739 176.870 -0.272 0.000 1.061 194 L CA -0.431 54.338 54.840 -0.119 0.000 0.807 194 L CB 0.231 42.230 42.059 -0.101 0.000 1.177 194 L HN 0.470 nan 8.230 nan 0.000 0.429 195 Y N 2.366 122.653 120.300 -0.023 0.000 2.330 195 Y HA 0.442 4.996 4.550 0.007 0.000 0.336 195 Y C 0.146 175.991 175.900 -0.093 0.000 1.036 195 Y CA -0.672 57.382 58.100 -0.076 0.000 1.125 195 Y CB 2.013 40.389 38.460 -0.139 0.000 1.194 195 Y HN 0.294 nan 8.280 nan 0.000 0.469 196 V N 3.182 123.108 119.914 0.019 0.000 2.384 196 V HA 0.857 4.981 4.120 0.007 0.000 0.287 196 V C -0.567 175.561 176.094 0.055 0.000 1.020 196 V CA -0.640 61.685 62.300 0.042 0.000 0.850 196 V CB 0.668 32.503 31.823 0.021 0.000 0.987 196 V HN 0.853 nan 8.190 nan 0.000 0.436 197 A N 6.206 129.048 122.820 0.037 0.000 2.279 197 A HA 0.899 5.223 4.320 0.007 0.000 0.306 197 A C 0.415 177.996 177.584 -0.006 0.000 1.300 197 A CA 0.155 52.164 52.037 -0.046 0.000 0.925 197 A CB 0.427 19.370 19.000 -0.094 0.000 1.152 197 A HN 1.909 nan 8.150 nan 0.000 0.544 198 A N 1.947 124.755 122.820 -0.020 0.000 2.299 198 A HA 0.635 4.959 4.320 0.007 0.000 0.332 198 A C 0.521 178.021 177.584 -0.140 0.000 1.131 198 A CA -0.533 51.448 52.037 -0.092 0.000 0.844 198 A CB 0.804 19.838 19.000 0.057 0.000 1.251 198 A HN 0.804 nan 8.150 nan 0.000 0.486 199 Q N -0.479 119.208 119.800 -0.188 0.000 2.319 199 Q HA 0.123 4.467 4.340 0.007 0.000 0.209 199 Q C -0.805 175.127 176.000 -0.113 0.000 0.884 199 Q CA 0.422 56.134 55.803 -0.152 0.000 0.938 199 Q CB 0.168 28.799 28.738 -0.178 0.000 1.098 199 Q HN 0.843 nan 8.270 nan 0.000 0.517 200 N N -2.272 116.373 118.700 -0.091 0.000 3.127 200 N HA 0.030 4.774 4.740 0.007 0.000 0.239 200 N C -0.132 175.366 175.510 -0.020 0.000 1.407 200 N CA -0.515 52.501 53.050 -0.057 0.000 0.891 200 N CB 0.475 38.925 38.487 -0.062 0.000 1.447 200 N HN -0.354 nan 8.380 nan 0.000 0.507 201 E N 0.409 120.605 120.200 -0.006 0.000 2.097 201 E HA -0.246 4.108 4.350 0.007 0.000 0.196 201 E C 1.454 178.081 176.600 0.046 0.000 1.000 201 E CA 1.405 57.816 56.400 0.018 0.000 0.804 201 E CB -0.198 29.512 29.700 0.017 0.000 0.740 201 E HN 0.700 nan 8.360 nan 0.000 0.454 202 R N 0.841 121.363 120.500 0.037 0.000 2.070 202 R HA -0.156 4.189 4.340 0.007 0.000 0.232 202 R C 1.729 178.108 176.300 0.132 0.000 1.138 202 R CA 1.914 58.052 56.100 0.063 0.000 0.936 202 R CB -0.088 30.225 30.300 0.022 0.000 0.839 202 R HN 0.006 nan 8.270 nan 0.000 0.429 203 D N -0.218 120.248 120.400 0.109 0.000 2.149 203 D HA -0.137 4.507 4.640 0.007 0.000 0.198 203 D C 1.802 178.349 176.300 0.412 0.000 0.990 203 D CA 1.876 56.029 54.000 0.255 0.000 0.839 203 D CB -0.520 40.280 40.800 0.001 0.000 0.948 203 D HN 0.323 nan 8.370 nan 0.000 0.460 204 T N 1.070 115.759 114.554 0.225 0.000 2.635 204 T HA -0.184 4.171 4.350 0.007 0.000 0.267 204 T C 1.924 176.730 174.700 0.177 0.000 1.040 204 T CA 0.709 62.919 62.100 0.183 0.000 1.156 204 T CB -0.444 68.474 68.868 0.083 0.000 0.863 204 T HN 0.026 nan 8.240 nan 0.000 0.430 205 L N -0.373 120.947 121.223 0.162 0.000 2.012 205 L HA -0.010 4.334 4.340 0.007 0.000 0.210 205 L C 2.130 179.098 176.870 0.164 0.000 1.073 205 L CA 1.559 56.477 54.840 0.131 0.000 0.748 205 L CB -0.867 41.265 42.059 0.122 0.000 0.891 205 L HN 0.487 nan 8.230 nan 0.000 0.431 206 W N -0.328 121.003 121.300 0.051 0.000 2.381 206 W HA -0.165 4.500 4.660 0.007 0.000 0.301 206 W C 2.326 178.825 176.519 -0.032 0.000 1.205 206 W CA 2.080 59.443 57.345 0.029 0.000 1.285 206 W CB -0.200 29.306 29.460 0.077 0.000 1.133 206 W HN 0.159 nan 8.180 nan 0.000 0.521 207 A N 0.285 123.164 122.820 0.098 0.000 1.929 207 A HA -0.113 4.211 4.320 0.007 0.000 0.216 207 A C 1.937 179.378 177.584 -0.239 0.000 1.176 207 A CA 1.584 53.466 52.037 -0.258 0.000 0.628 207 A CB -0.768 18.184 19.000 -0.079 0.000 0.816 207 A HN 0.303 nan 8.150 nan 0.000 0.444 208 R N -0.299 120.148 120.500 -0.088 0.000 2.193 208 R HA -0.165 4.179 4.340 0.007 0.000 0.229 208 R C 2.222 178.445 176.300 -0.128 0.000 1.110 208 R CA 1.701 57.753 56.100 -0.079 0.000 0.988 208 R CB -0.218 30.072 30.300 -0.015 0.000 0.871 208 R HN 0.766 nan 8.270 nan 0.000 0.458 209 Q N -0.792 118.887 119.800 -0.202 0.000 2.061 209 Q HA -0.044 4.300 4.340 0.007 0.000 0.195 209 Q C 1.732 177.552 176.000 -0.300 0.000 0.967 209 Q CA 1.504 57.170 55.803 -0.229 0.000 0.829 209 Q CB -0.106 28.496 28.738 -0.228 0.000 0.900 209 Q HN 0.115 nan 8.270 nan 0.000 0.450 210 V N 1.806 121.416 119.914 -0.508 0.000 2.250 210 V HA -0.371 3.754 4.120 0.007 0.000 0.253 210 V C 2.476 178.465 176.094 -0.174 0.000 1.065 210 V CA 2.272 64.313 62.300 -0.431 0.000 1.039 210 V CB -0.951 30.488 31.823 -0.640 0.000 0.647 210 V HN 0.462 nan 8.190 nan 0.000 0.446 211 L N -0.112 121.026 121.223 -0.143 0.000 2.081 211 L HA -0.221 4.123 4.340 0.007 0.000 0.212 211 L C 2.668 179.538 176.870 -0.000 0.000 1.080 211 L CA 1.795 56.650 54.840 0.024 0.000 0.754 211 L CB -0.881 41.162 42.059 -0.027 0.000 0.893 211 L HN 0.431 nan 8.230 nan 0.000 0.433 212 A N -0.162 122.614 122.820 -0.073 0.000 1.970 212 A HA -0.100 4.224 4.320 0.007 0.000 0.216 212 A C 2.313 179.836 177.584 -0.102 0.000 1.170 212 A CA 0.730 52.717 52.037 -0.083 0.000 0.645 212 A CB -0.326 18.628 19.000 -0.078 0.000 0.816 212 A HN 0.297 nan 8.150 nan 0.000 0.447 213 R N -0.738 119.697 120.500 -0.109 0.000 2.285 213 R HA -0.057 4.288 4.340 0.007 0.000 0.213 213 R C 1.458 177.683 176.300 -0.126 0.000 1.068 213 R CA 0.867 56.902 56.100 -0.109 0.000 1.004 213 R CB -0.101 30.132 30.300 -0.112 0.000 0.873 213 R HN 0.495 nan 8.270 nan 0.000 0.467 214 G N -0.339 108.363 108.800 -0.162 0.000 3.441 214 G HA2 -0.056 3.908 3.960 0.007 0.000 0.263 214 G HA3 -0.056 3.908 3.960 0.007 0.000 0.263 214 G C -0.158 174.303 174.900 -0.732 0.000 1.014 214 G CA -0.277 44.601 45.100 -0.371 0.000 0.833 214 G HN 0.164 nan 8.290 nan 0.000 0.514 215 D N -0.814 119.335 120.400 -0.419 0.000 2.746 215 D HA -0.193 4.451 4.640 0.007 0.000 0.236 215 D C 0.139 176.181 176.300 -0.430 0.000 1.129 215 D CA 0.524 54.313 54.000 -0.352 0.000 0.691 215 D CB -1.139 39.480 40.800 -0.301 0.000 1.077 215 D HN 0.456 nan 8.370 nan 0.000 0.432 216 Y N -0.409 119.835 120.300 -0.093 0.000 2.497 216 Y HA 0.065 4.619 4.550 0.007 0.000 0.265 216 Y C 1.921 177.761 175.900 -0.100 0.000 1.111 216 Y CA 0.708 58.749 58.100 -0.098 0.000 1.288 216 Y CB 0.008 38.399 38.460 -0.114 0.000 1.082 216 Y HN 0.105 nan 8.280 nan 0.000 0.536 217 D N 0.013 120.426 120.400 0.021 0.000 2.271 217 D HA -0.192 4.452 4.640 0.007 0.000 0.207 217 D C 1.337 177.618 176.300 -0.032 0.000 0.983 217 D CA 1.108 55.097 54.000 -0.018 0.000 0.878 217 D CB -0.285 40.493 40.800 -0.036 0.000 0.920 217 D HN 0.094 nan 8.370 nan 0.000 0.479 218 K N -0.114 120.268 120.400 -0.030 0.000 2.432 218 K HA 0.061 4.385 4.320 0.007 0.000 0.196 218 K C 0.700 177.280 176.600 -0.033 0.000 1.038 218 K CA 0.430 56.697 56.287 -0.033 0.000 0.986 218 K CB -0.108 32.372 32.500 -0.033 0.000 0.782 218 K HN 0.332 nan 8.250 nan 0.000 0.485 219 N N -0.685 118.003 118.700 -0.021 0.000 2.239 219 N HA 0.126 4.871 4.740 0.007 0.000 0.208 219 N C -0.307 175.148 175.510 -0.091 0.000 1.200 219 N CA 0.016 53.050 53.050 -0.028 0.000 0.895 219 N CB 1.101 39.609 38.487 0.036 0.000 1.085 219 N HN 0.052 nan 8.380 nan 0.000 0.500 220 A N 0.511 123.267 122.820 -0.107 0.000 2.485 220 A HA 0.838 5.162 4.320 0.007 0.000 0.292 220 A C -1.043 176.406 177.584 -0.225 0.000 1.147 220 A CA -0.639 51.280 52.037 -0.197 0.000 0.750 220 A CB 1.514 20.422 19.000 -0.154 0.000 1.331 220 A HN -0.036 nan 8.150 nan 0.000 0.419 221 R N -0.234 120.086 120.500 -0.300 0.000 2.707 221 R HA 0.604 4.948 4.340 0.007 0.000 0.272 221 R C -1.736 174.509 176.300 -0.092 0.000 1.011 221 R CA -0.677 55.311 56.100 -0.186 0.000 0.893 221 R CB 1.663 31.853 30.300 -0.184 0.000 1.233 221 R HN 0.437 nan 8.270 nan 0.000 0.464 222 V N 3.352 123.248 119.914 -0.031 0.000 2.483 222 V HA 0.588 4.712 4.120 0.007 0.000 0.295 222 V C 0.421 176.516 176.094 0.002 0.000 1.035 222 V CA -0.693 61.608 62.300 0.001 0.000 0.896 222 V CB 1.619 33.454 31.823 0.019 0.000 0.986 222 V HN 0.700 nan 8.190 nan 0.000 0.447 223 I N 2.139 122.688 120.570 -0.035 0.000 2.934 223 I HA 0.874 5.048 4.170 0.007 0.000 0.306 223 I C -1.023 174.998 176.117 -0.162 0.000 1.110 223 I CA -0.780 60.447 61.300 -0.121 0.000 1.019 223 I CB 2.732 40.584 38.000 -0.247 0.000 1.227 223 I HN 0.724 nan 8.210 nan 0.000 0.434 224 N N 0.933 119.504 118.700 -0.215 0.000 2.610 224 N HA 0.229 4.973 4.740 0.007 0.000 0.264 224 N C 0.086 175.374 175.510 -0.371 0.000 1.348 224 N CA -0.803 52.104 53.050 -0.238 0.000 0.819 224 N CB 1.432 39.844 38.487 -0.126 0.000 1.521 224 N HN 0.830 nan 8.380 nan 0.000 0.497 225 E N 0.388 120.373 120.200 -0.358 0.000 2.086 225 E HA -0.327 4.027 4.350 0.007 0.000 0.200 225 E C 0.553 177.051 176.600 -0.170 0.000 1.012 225 E CA 1.904 58.101 56.400 -0.339 0.000 0.812 225 E CB -0.123 29.552 29.700 -0.041 0.000 0.743 225 E HN 0.562 nan 8.360 nan 0.000 0.453 226 N N 0.508 119.150 118.700 -0.096 0.000 2.106 226 N HA -0.147 4.597 4.740 0.007 0.000 0.188 226 N C 1.649 177.136 175.510 -0.040 0.000 1.029 226 N CA 1.386 54.415 53.050 -0.034 0.000 0.848 226 N CB -0.249 38.229 38.487 -0.015 0.000 1.007 226 N HN 0.334 nan 8.380 nan 0.000 0.423 227 E N 0.437 120.592 120.200 -0.074 0.000 2.106 227 E HA -0.098 4.256 4.350 0.007 0.000 0.192 227 E C 1.528 178.092 176.600 -0.060 0.000 0.984 227 E CA 0.629 56.999 56.400 -0.050 0.000 0.806 227 E CB 0.159 29.830 29.700 -0.049 0.000 0.750 227 E HN 0.299 nan 8.360 nan 0.000 0.458 228 E N 0.705 120.815 120.200 -0.150 0.000 2.046 228 E HA -0.124 4.230 4.350 0.007 0.000 0.190 228 E C 1.823 178.423 176.600 0.001 0.000 0.982 228 E CA 0.430 56.758 56.400 -0.120 0.000 0.800 228 E CB -0.326 29.172 29.700 -0.337 0.000 0.756 228 E HN 0.244 nan 8.360 nan 0.000 0.449 229 N N 1.240 119.965 118.700 0.041 0.000 2.060 229 N HA -0.204 4.541 4.740 0.007 0.000 0.195 229 N C 1.764 177.326 175.510 0.087 0.000 1.028 229 N CA 1.305 54.411 53.050 0.094 0.000 0.861 229 N CB -0.153 38.409 38.487 0.125 0.000 1.029 229 N HN 0.174 nan 8.380 nan 0.000 0.428 230 K N 0.744 121.185 120.400 0.067 0.000 2.032 230 K HA -0.121 4.203 4.320 0.007 0.000 0.209 230 K C 2.225 178.874 176.600 0.082 0.000 1.048 230 K CA 1.008 57.341 56.287 0.077 0.000 0.927 230 K CB -0.090 32.444 32.500 0.056 0.000 0.712 230 K HN 0.125 nan 8.250 nan 0.000 0.441 231 R N 0.820 121.355 120.500 0.058 0.000 2.075 231 R HA -0.144 4.200 4.340 0.007 0.000 0.230 231 R C 2.140 178.494 176.300 0.089 0.000 1.140 231 R CA 1.620 57.760 56.100 0.066 0.000 0.928 231 R CB -0.233 30.089 30.300 0.037 0.000 0.834 231 R HN 0.057 nan 8.270 nan 0.000 0.429 232 I N 0.969 121.567 120.570 0.046 0.000 2.145 232 I HA -0.322 3.852 4.170 0.007 0.000 0.244 232 I C 2.368 178.558 176.117 0.123 0.000 1.075 232 I CA 1.491 62.807 61.300 0.026 0.000 1.332 232 I CB -1.499 36.426 38.000 -0.125 0.000 1.033 232 I HN 0.239 nan 8.210 nan 0.000 0.410 233 S N 0.832 116.613 115.700 0.136 0.000 2.368 233 S HA -0.185 4.289 4.470 0.007 0.000 0.226 233 S C 2.074 176.807 174.600 0.222 0.000 1.044 233 S CA 1.321 59.656 58.200 0.226 0.000 1.062 233 S CB -0.255 63.093 63.200 0.246 0.000 0.931 233 S HN 0.276 nan 8.310 nan 0.000 0.440 234 I N -0.212 120.472 120.570 0.190 0.000 2.113 234 I HA -0.259 3.915 4.170 0.007 0.000 0.242 234 I C 2.114 178.372 176.117 0.235 0.000 1.064 234 I CA 1.602 63.012 61.300 0.184 0.000 1.320 234 I CB -1.233 36.862 38.000 0.158 0.000 1.028 234 I HN 0.516 nan 8.210 nan 0.000 0.406 235 W N 1.590 122.939 121.300 0.081 0.000 2.333 235 W HA -0.212 4.451 4.660 0.006 0.000 0.316 235 W C 2.635 179.267 176.519 0.188 0.000 1.215 235 W CA 1.607 59.009 57.345 0.095 0.000 1.278 235 W CB -0.661 28.784 29.460 -0.025 0.000 1.154 235 W HN -0.000 nan 8.180 nan 0.000 0.486 236 L N 0.325 121.730 121.223 0.302 0.000 2.081 236 L HA -0.292 4.053 4.340 0.007 0.000 0.212 236 L C 2.097 179.064 176.870 0.162 0.000 1.080 236 L CA 1.749 56.710 54.840 0.202 0.000 0.754 236 L CB -1.023 41.139 42.059 0.172 0.000 0.893 236 L HN -0.053 nan 8.230 nan 0.000 0.433 237 D N -0.685 119.814 120.400 0.165 0.000 2.228 237 D HA -0.154 4.490 4.640 0.007 0.000 0.203 237 D C 2.028 178.357 176.300 0.047 0.000 0.988 237 D CA 1.698 55.773 54.000 0.124 0.000 0.864 237 D CB -0.011 40.860 40.800 0.117 0.000 0.928 237 D HN 0.389 nan 8.370 nan 0.000 0.469 238 T N -1.190 113.366 114.554 0.004 0.000 2.988 238 T HA -0.012 4.342 4.350 0.007 0.000 0.240 238 T C 1.486 176.032 174.700 -0.258 0.000 1.014 238 T CA 0.313 62.343 62.100 -0.116 0.000 1.155 238 T CB -0.270 68.541 68.868 -0.094 0.000 0.872 238 T HN 0.091 nan 8.240 nan 0.000 0.440 239 Y N -0.409 119.623 120.300 -0.447 0.000 2.500 239 Y HA 0.342 4.896 4.550 0.007 0.000 0.270 239 Y C 0.177 175.845 175.900 -0.387 0.000 1.134 239 Y CA -0.596 57.211 58.100 -0.487 0.000 1.293 239 Y CB 0.092 38.036 38.460 -0.858 0.000 1.063 239 Y HN 0.266 nan 8.280 nan 0.000 0.534 240 Y N -0.067 120.178 120.300 -0.091 0.000 2.558 240 Y HA 0.275 4.829 4.550 0.007 0.000 0.316 240 Y C -1.929 173.992 175.900 0.036 0.000 0.967 240 Y CA -1.946 56.151 58.100 -0.005 0.000 1.126 240 Y CB 0.821 39.307 38.460 0.044 0.000 1.155 240 Y HN -0.072 nan 8.280 nan 0.000 0.628 241 P HA -0.130 nan 4.420 nan 0.000 0.230 241 P C 0.973 178.339 177.300 0.110 0.000 1.158 241 P CA 1.232 64.386 63.100 0.090 0.000 0.769 241 P CB 0.614 32.322 31.700 0.015 0.000 0.807 242 Q N -0.797 119.068 119.800 0.110 0.000 2.376 242 Q HA 0.097 4.441 4.340 0.007 0.000 0.206 242 Q C 0.938 177.024 176.000 0.143 0.000 0.921 242 Q CA -0.219 55.642 55.803 0.096 0.000 0.911 242 Q CB -0.445 28.326 28.738 0.055 0.000 1.032 242 Q HN 0.267 nan 8.270 nan 0.000 0.510 243 L N 1.367 122.729 121.223 0.231 0.000 2.525 243 L HA 0.052 4.396 4.340 0.007 0.000 0.278 243 L C -0.374 176.653 176.870 0.262 0.000 1.218 243 L CA 0.205 55.201 54.840 0.260 0.000 0.878 243 L CB 0.547 42.789 42.059 0.305 0.000 1.127 243 L HN 0.017 nan 8.230 nan 0.000 0.492 244 A N 6.111 129.014 122.820 0.139 0.000 2.273 244 A HA 0.606 4.930 4.320 0.007 0.000 0.320 244 A C -1.153 176.394 177.584 -0.062 0.000 1.358 244 A CA -0.369 51.667 52.037 -0.001 0.000 0.910 244 A CB -0.102 18.855 19.000 -0.072 0.000 1.159 244 A HN 0.762 nan 8.150 nan 0.000 0.526 245 Y N -0.119 120.035 120.300 -0.245 0.000 2.689 245 Y HA 0.734 5.289 4.550 0.008 0.000 0.333 245 Y C -0.518 175.250 175.900 -0.221 0.000 1.190 245 Y CA -1.126 56.793 58.100 -0.301 0.000 1.063 245 Y CB 0.680 39.046 38.460 -0.156 0.000 1.294 245 Y HN 0.308 nan 8.280 nan 0.000 0.466 246 Y N 0.302 120.828 120.300 0.377 0.000 2.543 246 Y HA 0.554 5.108 4.550 0.007 0.000 0.249 246 Y C 0.799 176.940 175.900 0.401 0.000 1.081 246 Y CA 0.023 58.338 58.100 0.358 0.000 1.336 246 Y CB 0.314 39.086 38.460 0.521 0.000 1.208 246 Y HN 0.604 nan 8.280 nan 0.000 0.502 247 R N -0.494 120.362 120.500 0.593 0.000 2.733 247 R HA 0.533 4.877 4.340 0.007 0.000 0.272 247 R C -2.154 174.233 176.300 0.143 0.000 1.029 247 R CA -0.684 55.618 56.100 0.338 0.000 0.888 247 R CB 1.495 31.900 30.300 0.174 0.000 1.251 247 R HN 0.117 nan 8.270 nan 0.000 0.464 248 I N 2.250 122.821 120.570 0.002 0.000 2.377 248 I HA 0.362 4.536 4.170 0.007 0.000 0.293 248 I C -0.588 175.440 176.117 -0.148 0.000 0.987 248 I CA -0.892 60.272 61.300 -0.226 0.000 1.185 248 I CB 1.454 39.256 38.000 -0.331 0.000 1.341 248 I HN 0.376 nan 8.210 nan 0.000 0.455 249 H N 5.961 124.789 119.070 -0.402 0.000 2.467 249 H HA 0.353 4.913 4.556 0.007 0.000 0.326 249 H C -0.669 174.429 175.328 -0.384 0.000 1.094 249 H CA -1.102 54.749 56.048 -0.328 0.000 1.253 249 H CB 1.066 30.556 29.762 -0.453 0.000 1.439 249 H HN 0.437 nan 8.280 nan 0.000 0.479 250 F N 1.215 121.153 119.950 -0.020 0.000 2.928 250 F HA 0.156 4.687 4.527 0.006 0.000 0.337 250 F C 0.978 176.747 175.800 -0.051 0.000 1.259 250 F CA -0.529 57.453 58.000 -0.031 0.000 1.267 250 F CB 0.088 39.066 39.000 -0.036 0.000 0.986 250 F HN 0.431 nan 8.300 nan 0.000 0.507 251 D N 0.243 120.672 120.400 0.047 0.000 2.092 251 D HA -0.161 4.483 4.640 0.007 0.000 0.193 251 D C 0.480 176.789 176.300 0.016 0.000 0.994 251 D CA 1.422 55.422 54.000 0.001 0.000 0.828 251 D CB -0.006 40.767 40.800 -0.046 0.000 0.963 251 D HN 0.357 nan 8.370 nan 0.000 0.450 252 E N 0.510 120.717 120.200 0.012 0.000 1.993 252 E HA 0.118 4.472 4.350 0.007 0.000 0.271 252 E C -1.853 174.779 176.600 0.053 0.000 1.008 252 E CA -1.444 54.969 56.400 0.022 0.000 0.814 252 E CB 1.537 31.238 29.700 0.003 0.000 1.098 252 E HN 0.112 nan 8.360 nan 0.000 0.407 253 P HA -0.081 nan 4.420 nan 0.000 0.226 253 P C 1.021 178.457 177.300 0.228 0.000 1.153 253 P CA 0.742 63.980 63.100 0.229 0.000 0.777 253 P CB 0.292 32.082 31.700 0.150 0.000 0.794 254 R N -0.363 120.209 120.500 0.121 0.000 2.236 254 R HA 0.072 4.416 4.340 0.007 0.000 0.208 254 R C 0.517 176.826 176.300 0.016 0.000 1.036 254 R CA 0.910 57.061 56.100 0.085 0.000 1.001 254 R CB -0.027 30.307 30.300 0.057 0.000 0.896 254 R HN 0.095 nan 8.270 nan 0.000 0.464 255 K N 0.401 120.798 120.400 -0.006 0.000 2.753 255 K HA 0.267 4.591 4.320 0.007 0.000 0.185 255 K C -2.655 173.874 176.600 -0.118 0.000 1.071 255 K CA -1.838 54.415 56.287 -0.057 0.000 0.999 255 K CB 1.950 34.427 32.500 -0.039 0.000 1.244 255 K HN -0.129 nan 8.250 nan 0.000 0.594 256 P HA -0.038 nan 4.420 nan 0.000 0.267 256 P C -0.577 176.538 177.300 -0.310 0.000 1.200 256 P CA -0.294 62.533 63.100 -0.456 0.000 0.772 256 P CB 0.721 31.999 31.700 -0.703 0.000 0.855 257 V N 4.270 123.990 119.914 -0.324 0.000 2.334 257 V HA 0.238 4.362 4.120 0.007 0.000 0.281 257 V C -0.329 175.681 176.094 -0.140 0.000 1.016 257 V CA -0.445 61.760 62.300 -0.158 0.000 0.832 257 V CB 0.483 32.242 31.823 -0.106 0.000 0.999 257 V HN 0.385 nan 8.190 nan 0.000 0.439 258 F N 5.599 125.443 119.950 -0.177 0.000 2.375 258 F HA 0.494 5.025 4.527 0.006 0.000 0.362 258 F C -0.433 175.435 175.800 0.113 0.000 1.129 258 F CA -2.110 55.819 58.000 -0.118 0.000 1.154 258 F CB 0.721 39.646 39.000 -0.126 0.000 1.205 258 F HN 0.484 nan 8.300 nan 0.000 0.513 259 W N 7.879 129.229 121.300 0.083 0.000 2.485 259 W HA 0.335 4.999 4.660 0.006 0.000 0.315 259 W C -0.820 175.635 176.519 -0.106 0.000 1.304 259 W CA -0.758 56.569 57.345 -0.031 0.000 1.345 259 W CB 0.014 29.460 29.460 -0.024 0.000 1.368 259 W HN 0.217 nan 8.180 nan 0.000 0.497 260 L N 2.514 123.701 121.223 -0.060 0.000 2.334 260 L HA 0.336 4.681 4.340 0.007 0.000 0.272 260 L C 0.670 177.480 176.870 -0.100 0.000 1.020 260 L CA -0.679 54.041 54.840 -0.200 0.000 0.812 260 L CB 1.627 43.494 42.059 -0.319 0.000 1.264 260 L HN 0.274 nan 8.230 nan 0.000 0.439 261 S N 1.931 117.487 115.700 -0.240 0.000 2.430 261 S HA 0.142 4.616 4.470 0.007 0.000 0.282 261 S C 1.328 175.860 174.600 -0.114 0.000 1.186 261 S CA -0.222 57.849 58.200 -0.216 0.000 1.060 261 S CB 0.075 63.051 63.200 -0.373 0.000 0.966 261 S HN 0.684 nan 8.310 nan 0.000 0.501 262 R N 3.843 124.307 120.500 -0.060 0.000 2.082 262 R HA -0.155 4.189 4.340 0.007 0.000 0.234 262 R C 1.782 178.049 176.300 -0.056 0.000 1.136 262 R CA 2.178 58.244 56.100 -0.056 0.000 0.935 262 R CB -0.445 29.828 30.300 -0.044 0.000 0.842 262 R HN 0.703 nan 8.270 nan 0.000 0.430 263 Q N -0.179 119.585 119.800 -0.059 0.000 2.291 263 Q HA -0.106 4.238 4.340 0.007 0.000 0.206 263 Q C 1.444 177.415 176.000 -0.048 0.000 0.976 263 Q CA 1.589 57.363 55.803 -0.048 0.000 0.875 263 Q CB 0.187 28.898 28.738 -0.044 0.000 0.927 263 Q HN 0.317 nan 8.270 nan 0.000 0.450 264 R N -0.309 120.149 120.500 -0.070 0.000 2.437 264 R HA 0.134 4.479 4.340 0.007 0.000 0.257 264 R C -0.305 175.970 176.300 -0.041 0.000 0.927 264 R CA -0.125 55.945 56.100 -0.051 0.000 1.078 264 R CB 0.019 30.285 30.300 -0.057 0.000 1.161 264 R HN 0.167 nan 8.270 nan 0.000 0.529 265 N N 1.129 119.799 118.700 -0.050 0.000 2.438 265 N HA -0.057 4.687 4.740 0.007 0.000 0.267 265 N C -0.174 175.327 175.510 -0.016 0.000 1.222 265 N CA 0.310 53.338 53.050 -0.037 0.000 0.930 265 N CB 0.798 39.252 38.487 -0.054 0.000 1.083 265 N HN 0.068 nan 8.380 nan 0.000 0.476 266 T N 1.898 116.453 114.554 0.001 0.000 3.416 266 T HA 0.359 4.713 4.350 0.007 0.000 0.245 266 T C -0.200 174.511 174.700 0.018 0.000 1.081 266 T CA -0.738 61.366 62.100 0.008 0.000 1.190 266 T CB -0.661 68.213 68.868 0.010 0.000 1.068 266 T HN 0.476 nan 8.240 nan 0.000 0.580 267 M N 1.362 120.972 119.600 0.016 0.000 2.501 267 M HA 0.498 4.983 4.480 0.007 0.000 0.293 267 M C -0.341 175.969 176.300 0.017 0.000 1.192 267 M CA -0.945 54.371 55.300 0.028 0.000 0.886 267 M CB 2.735 35.364 32.600 0.050 0.000 1.710 267 M HN 0.293 nan 8.290 nan 0.000 0.457 268 S N 0.361 116.073 115.700 0.021 0.000 2.580 268 S HA 0.194 4.668 4.470 0.007 0.000 0.274 268 S C 0.784 175.393 174.600 0.015 0.000 1.329 268 S CA -0.716 57.492 58.200 0.014 0.000 1.036 268 S CB 1.388 64.597 63.200 0.015 0.000 0.919 268 S HN 0.912 nan 8.310 nan 0.000 0.515 269 K N 1.611 122.016 120.400 0.007 0.000 2.366 269 K HA -0.240 4.084 4.320 0.007 0.000 0.202 269 K C 1.647 178.254 176.600 0.011 0.000 1.045 269 K CA 1.608 57.898 56.287 0.005 0.000 0.934 269 K CB -0.141 32.360 32.500 0.001 0.000 0.746 269 K HN 0.609 nan 8.250 nan 0.000 0.470 270 K N 1.328 121.738 120.400 0.016 0.000 1.975 270 K HA -0.174 4.150 4.320 0.007 0.000 0.224 270 K C 1.588 178.209 176.600 0.035 0.000 1.038 270 K CA 2.357 58.658 56.287 0.023 0.000 1.009 270 K CB -0.274 32.240 32.500 0.023 0.000 0.750 270 K HN 0.278 nan 8.250 nan 0.000 0.445 271 E N 0.432 120.660 120.200 0.047 0.000 2.279 271 E HA -0.257 4.097 4.350 0.007 0.000 0.205 271 E C 1.995 178.647 176.600 0.088 0.000 1.028 271 E CA 1.622 58.069 56.400 0.079 0.000 0.830 271 E CB -0.319 29.434 29.700 0.087 0.000 0.736 271 E HN 0.320 nan 8.360 nan 0.000 0.478 272 L N 0.857 122.109 121.223 0.049 0.000 2.056 272 L HA -0.175 4.169 4.340 0.007 0.000 0.207 272 L C 2.583 179.465 176.870 0.020 0.000 1.078 272 L CA 1.485 56.340 54.840 0.024 0.000 0.749 272 L CB -0.623 41.434 42.059 -0.003 0.000 0.901 272 L HN 0.240 nan 8.230 nan 0.000 0.433 273 E N -0.371 119.841 120.200 0.021 0.000 2.347 273 E HA -0.110 4.244 4.350 0.007 0.000 0.196 273 E C 2.060 178.677 176.600 0.028 0.000 1.008 273 E CA 0.745 57.154 56.400 0.015 0.000 0.852 273 E CB -0.167 29.538 29.700 0.007 0.000 0.783 273 E HN 0.261 nan 8.360 nan 0.000 0.505 274 V N 1.311 121.260 119.914 0.057 0.000 2.379 274 V HA -0.212 3.912 4.120 0.007 0.000 0.245 274 V C 2.273 178.436 176.094 0.114 0.000 1.044 274 V CA 1.422 63.776 62.300 0.091 0.000 1.036 274 V CB -0.332 31.566 31.823 0.125 0.000 0.664 274 V HN 0.251 nan 8.190 nan 0.000 0.453 275 L N 0.211 121.500 121.223 0.110 0.000 1.970 275 L HA -0.172 4.172 4.340 0.007 0.000 0.212 275 L C 2.670 179.530 176.870 -0.016 0.000 1.071 275 L CA 2.576 57.430 54.840 0.024 0.000 0.751 275 L CB -1.043 40.970 42.059 -0.077 0.000 0.889 275 L HN 0.338 nan 8.230 nan 0.000 0.432 276 S N -1.219 114.476 115.700 -0.009 0.000 2.378 276 S HA -0.376 4.098 4.470 0.007 0.000 0.229 276 S C 2.084 176.644 174.600 -0.067 0.000 1.052 276 S CA 2.017 60.200 58.200 -0.028 0.000 1.084 276 S CB -0.438 62.749 63.200 -0.020 0.000 0.950 276 S HN 0.664 nan 8.310 nan 0.000 0.440 277 Q N 0.905 120.678 119.800 -0.044 0.000 2.050 277 Q HA 0.031 4.375 4.340 0.007 0.000 0.202 277 Q C 2.241 178.176 176.000 -0.110 0.000 0.980 277 Q CA 1.607 57.372 55.803 -0.064 0.000 0.840 277 Q CB -0.218 28.505 28.738 -0.025 0.000 0.898 277 Q HN 0.470 nan 8.270 nan 0.000 0.424 278 K N -0.156 120.195 120.400 -0.082 0.000 2.147 278 K HA -0.101 4.223 4.320 0.007 0.000 0.205 278 K C 1.993 178.346 176.600 -0.410 0.000 1.049 278 K CA 0.907 57.088 56.287 -0.176 0.000 0.936 278 K CB -0.159 32.368 32.500 0.045 0.000 0.722 278 K HN 0.298 nan 8.250 nan 0.000 0.446 279 L N 0.139 121.168 121.223 -0.323 0.000 2.156 279 L HA -0.087 4.257 4.340 0.007 0.000 0.208 279 L C 2.695 179.350 176.870 -0.359 0.000 1.095 279 L CA 0.696 55.304 54.840 -0.386 0.000 0.770 279 L CB -0.314 41.572 42.059 -0.288 0.000 0.914 279 L HN 0.161 nan 8.230 nan 0.000 0.439 280 R N 0.485 120.818 120.500 -0.277 0.000 2.091 280 R HA -0.192 4.152 4.340 0.007 0.000 0.238 280 R C 2.333 178.458 176.300 -0.293 0.000 1.136 280 R CA 1.524 57.466 56.100 -0.264 0.000 0.959 280 R CB -0.242 29.948 30.300 -0.184 0.000 0.856 280 R HN 0.338 nan 8.270 nan 0.000 0.437 281 A N 0.610 123.261 122.820 -0.282 0.000 2.024 281 A HA -0.137 4.187 4.320 0.007 0.000 0.220 281 A C 2.050 179.436 177.584 -0.331 0.000 1.164 281 A CA 1.176 53.049 52.037 -0.273 0.000 0.643 281 A CB -0.359 18.485 19.000 -0.261 0.000 0.806 281 A HN 0.348 nan 8.150 nan 0.000 0.451 282 L N -1.701 119.264 121.223 -0.430 0.000 2.418 282 L HA 0.163 4.507 4.340 0.007 0.000 0.218 282 L C 0.688 177.339 176.870 -0.365 0.000 1.125 282 L CA 0.319 54.903 54.840 -0.427 0.000 0.835 282 L CB -0.019 41.715 42.059 -0.541 0.000 0.953 282 L HN 0.334 nan 8.230 nan 0.000 0.454 283 M N -0.225 119.101 119.600 -0.457 0.000 2.066 283 M HA 0.235 4.720 4.480 0.007 0.000 0.264 283 M C -1.901 173.911 176.300 -0.814 0.000 0.886 283 M CA -1.500 53.352 55.300 -0.745 0.000 0.810 283 M CB 1.596 33.698 32.600 -0.829 0.000 1.451 283 M HN -0.258 nan 8.290 nan 0.000 0.373 284 P HA -0.170 nan 4.420 nan 0.000 0.221 284 P C 0.629 177.726 177.300 -0.339 0.000 1.145 284 P CA 1.423 64.316 63.100 -0.344 0.000 0.795 284 P CB -0.210 31.442 31.700 -0.082 0.000 0.775 285 Y N -2.006 118.048 120.300 -0.410 0.000 2.546 285 Y HA 0.470 5.024 4.550 0.007 0.000 0.287 285 Y C 0.938 176.755 175.900 -0.137 0.000 1.158 285 Y CA -0.890 57.066 58.100 -0.240 0.000 1.307 285 Y CB -1.297 36.985 38.460 -0.297 0.000 1.036 285 Y HN -0.208 nan 8.280 nan 0.000 0.532 286 A N 1.399 123.902 122.820 -0.529 0.000 2.366 286 A HA 0.204 4.529 4.320 0.007 0.000 0.272 286 A C 0.390 177.873 177.584 -0.168 0.000 1.135 286 A CA -0.327 51.540 52.037 -0.284 0.000 0.804 286 A CB 0.191 18.972 19.000 -0.365 0.000 1.064 286 A HN 0.358 nan 8.150 nan 0.000 0.499 287 D N 1.042 121.390 120.400 -0.086 0.000 2.087 287 D HA -0.006 4.638 4.640 0.007 0.000 0.201 287 D C 1.087 177.338 176.300 -0.082 0.000 0.980 287 D CA 2.126 56.086 54.000 -0.067 0.000 0.849 287 D CB -0.147 40.633 40.800 -0.033 0.000 1.001 287 D HN 0.647 nan 8.370 nan 0.000 0.452 288 S N -0.394 115.260 115.700 -0.076 0.000 2.536 288 S HA 0.564 5.038 4.470 0.007 0.000 0.298 288 S C -0.550 173.988 174.600 -0.102 0.000 1.083 288 S CA -0.925 57.226 58.200 -0.082 0.000 0.995 288 S CB 2.516 65.683 63.200 -0.054 0.000 1.058 288 S HN -0.111 nan 8.310 nan 0.000 0.488 289 V N 3.547 123.394 119.914 -0.111 0.000 2.304 289 V HA 0.317 4.441 4.120 0.007 0.000 0.269 289 V C 0.536 176.594 176.094 -0.061 0.000 1.036 289 V CA -0.891 61.338 62.300 -0.117 0.000 0.840 289 V CB 0.196 31.928 31.823 -0.151 0.000 1.036 289 V HN 0.964 nan 8.190 nan 0.000 0.466 290 N N 4.014 122.684 118.700 -0.050 0.000 2.411 290 N HA 0.063 4.807 4.740 0.007 0.000 0.261 290 N C -0.705 174.825 175.510 0.033 0.000 1.248 290 N CA 0.118 53.162 53.050 -0.011 0.000 0.885 290 N CB 0.740 39.221 38.487 -0.009 0.000 1.062 290 N HN 0.464 nan 8.380 nan 0.000 0.471 291 I N 2.295 122.883 120.570 0.029 0.000 2.392 291 I HA 0.237 4.412 4.170 0.007 0.000 0.295 291 I C 0.098 176.228 176.117 0.021 0.000 0.985 291 I CA -0.080 61.237 61.300 0.028 0.000 1.221 291 I CB 1.798 39.785 38.000 -0.022 0.000 1.366 291 I HN 0.355 nan 8.210 nan 0.000 0.467 292 T N 6.942 121.518 114.554 0.037 0.000 2.949 292 T HA 0.450 4.804 4.350 0.007 0.000 0.300 292 T C -0.367 174.285 174.700 -0.080 0.000 0.988 292 T CA -0.520 61.583 62.100 0.004 0.000 0.993 292 T CB 0.724 69.638 68.868 0.076 0.000 0.984 292 T HN 0.236 nan 8.240 nan 0.000 0.442 293 L N 4.693 125.855 121.223 -0.100 0.000 2.433 293 L HA 0.345 4.689 4.340 0.007 0.000 0.275 293 L C 0.227 177.008 176.870 -0.149 0.000 1.128 293 L CA -0.154 54.621 54.840 -0.108 0.000 0.875 293 L CB 0.267 42.279 42.059 -0.078 0.000 1.171 293 L HN 0.385 nan 8.230 nan 0.000 0.463 294 M N 2.472 122.001 119.600 -0.119 0.000 2.537 294 M HA 0.270 4.754 4.480 0.007 0.000 0.324 294 M C -0.382 175.933 176.300 0.024 0.000 1.187 294 M CA -0.689 54.535 55.300 -0.126 0.000 0.993 294 M CB 1.552 34.035 32.600 -0.195 0.000 1.666 294 M HN 0.311 nan 8.290 nan 0.000 0.461 295 D N 1.499 121.895 120.400 -0.007 0.000 2.365 295 D HA 0.115 4.759 4.640 0.007 0.000 0.237 295 D C 0.291 176.583 176.300 -0.014 0.000 1.190 295 D CA 0.068 54.063 54.000 -0.008 0.000 0.867 295 D CB 0.685 41.472 40.800 -0.021 0.000 1.050 295 D HN 0.427 nan 8.370 nan 0.000 0.491 296 D N 2.144 122.521 120.400 -0.037 0.000 2.244 296 D HA -0.178 4.466 4.640 0.007 0.000 0.197 296 D C 1.796 178.085 176.300 -0.019 0.000 1.006 296 D CA 0.884 54.797 54.000 -0.146 0.000 0.888 296 D CB 0.386 41.066 40.800 -0.201 0.000 0.912 296 D HN 0.242 nan 8.370 nan 0.000 0.452 297 V N -0.308 119.610 119.914 0.007 0.000 3.235 297 V HA -0.086 4.039 4.120 0.007 0.000 0.259 297 V C 1.986 178.080 176.094 0.000 0.000 1.133 297 V CA 1.437 63.760 62.300 0.040 0.000 1.128 297 V CB 0.024 31.869 31.823 0.037 0.000 0.757 297 V HN 0.259 nan 8.190 nan 0.000 0.469 298 T N 0.141 114.668 114.554 -0.045 0.000 2.896 298 T HA -0.000 4.354 4.350 0.007 0.000 0.263 298 T C 2.092 176.659 174.700 -0.222 0.000 1.050 298 T CA 1.181 63.251 62.100 -0.051 0.000 1.140 298 T CB -0.223 68.654 68.868 0.014 0.000 0.877 298 T HN 0.511 nan 8.240 nan 0.000 0.457 299 A N 1.908 124.412 122.820 -0.528 0.000 1.851 299 A HA 0.059 4.384 4.320 0.007 0.000 0.216 299 A C 2.635 179.956 177.584 -0.439 0.000 1.195 299 A CA 2.048 53.386 52.037 -1.166 0.000 0.622 299 A CB -1.234 17.235 19.000 -0.886 0.000 0.831 299 A HN 0.513 nan 8.150 nan 0.000 0.444 300 A N -0.957 121.821 122.820 -0.069 0.000 1.968 300 A HA 0.243 4.567 4.320 0.007 0.000 0.217 300 A C 2.375 179.970 177.584 0.018 0.000 1.169 300 A CA 1.671 53.763 52.037 0.091 0.000 0.638 300 A CB -1.241 17.902 19.000 0.238 0.000 0.812 300 A HN 0.748 nan 8.150 nan 0.000 0.446 301 G N -0.834 107.967 108.800 0.001 0.000 2.418 301 G HA2 -0.227 3.737 3.960 0.007 0.000 0.217 301 G HA3 -0.227 3.737 3.960 0.007 0.000 0.217 301 G C 1.596 176.482 174.900 -0.023 0.000 1.158 301 G CA 0.987 46.093 45.100 0.011 0.000 0.771 301 G HN 0.594 nan 8.290 nan 0.000 0.545 302 Q N -0.178 119.616 119.800 -0.010 0.000 2.245 302 Q HA 0.175 4.520 4.340 0.007 0.000 0.201 302 Q C 2.956 179.006 176.000 0.083 0.000 0.955 302 Q CA 0.650 56.505 55.803 0.087 0.000 0.870 302 Q CB -0.095 28.771 28.738 0.213 0.000 0.945 302 Q HN 0.479 nan 8.270 nan 0.000 0.461 303 A N 1.527 124.272 122.820 -0.125 0.000 1.858 303 A HA -0.252 4.072 4.320 0.007 0.000 0.216 303 A C 1.818 179.077 177.584 -0.541 0.000 1.190 303 A CA 1.567 53.331 52.037 -0.455 0.000 0.617 303 A CB -0.452 17.892 19.000 -1.092 0.000 0.827 303 A HN 0.335 nan 8.150 nan 0.000 0.443 304 E N -0.242 119.586 120.200 -0.620 0.000 2.058 304 E HA -0.188 4.166 4.350 0.007 0.000 0.194 304 E C 2.344 178.797 176.600 -0.245 0.000 0.997 304 E CA 1.110 57.214 56.400 -0.493 0.000 0.801 304 E CB -0.373 29.259 29.700 -0.113 0.000 0.746 304 E HN 0.609 nan 8.360 nan 0.000 0.450 305 A N 1.341 124.096 122.820 -0.109 0.000 1.940 305 A HA -0.125 4.199 4.320 0.007 0.000 0.219 305 A C 2.437 179.967 177.584 -0.090 0.000 1.176 305 A CA 1.840 53.851 52.037 -0.043 0.000 0.631 305 A CB -1.071 17.940 19.000 0.019 0.000 0.814 305 A HN 0.364 nan 8.150 nan 0.000 0.446 306 G N -0.508 108.230 108.800 -0.103 0.000 2.394 306 G HA2 -0.041 3.923 3.960 0.007 0.000 0.215 306 G HA3 -0.041 3.923 3.960 0.007 0.000 0.215 306 G C 1.338 175.801 174.900 -0.727 0.000 1.165 306 G CA 0.926 45.887 45.100 -0.233 0.000 0.784 306 G HN 0.315 nan 8.290 nan 0.000 0.535 307 L N 0.872 121.685 121.223 -0.683 0.000 2.043 307 L HA -0.079 4.265 4.340 0.007 0.000 0.212 307 L C 2.761 179.464 176.870 -0.278 0.000 1.075 307 L CA 1.704 56.205 54.840 -0.565 0.000 0.752 307 L CB -0.866 40.863 42.059 -0.551 0.000 0.891 307 L HN 0.254 nan 8.230 nan 0.000 0.432 308 K N -1.157 119.149 120.400 -0.156 0.000 2.057 308 K HA -0.163 4.162 4.320 0.007 0.000 0.206 308 K C 2.066 178.610 176.600 -0.094 0.000 1.050 308 K CA 1.070 57.320 56.287 -0.061 0.000 0.935 308 K CB -0.178 32.323 32.500 0.002 0.000 0.715 308 K HN 0.355 nan 8.250 nan 0.000 0.439 309 Q N 0.669 120.393 119.800 -0.126 0.000 2.061 309 Q HA -0.220 4.124 4.340 0.007 0.000 0.204 309 Q C 1.820 177.749 176.000 -0.118 0.000 0.984 309 Q CA 1.513 57.258 55.803 -0.096 0.000 0.846 309 Q CB -0.007 28.685 28.738 -0.076 0.000 0.902 309 Q HN 0.179 nan 8.270 nan 0.000 0.421 310 Q N -0.863 118.809 119.800 -0.214 0.000 2.365 310 Q HA 0.241 4.585 4.340 0.007 0.000 0.203 310 Q C -0.402 175.518 176.000 -0.133 0.000 0.929 310 Q CA 0.473 56.164 55.803 -0.186 0.000 0.948 310 Q CB 0.393 28.958 28.738 -0.288 0.000 1.043 310 Q HN 0.398 nan 8.270 nan 0.000 0.505 311 A N -0.068 122.687 122.820 -0.108 0.000 2.667 311 A HA -0.191 4.134 4.320 0.007 0.000 0.298 311 A C -0.741 176.821 177.584 -0.037 0.000 1.483 311 A CA 0.593 52.598 52.037 -0.053 0.000 0.738 311 A CB -2.192 16.787 19.000 -0.035 0.000 1.067 311 A HN 0.323 nan 8.150 nan 0.000 0.451 312 L N 0.618 121.817 121.223 -0.039 0.000 2.325 312 L HA 0.621 4.965 4.340 0.007 0.000 0.281 312 L C -1.914 175.016 176.870 0.099 0.000 1.004 312 L CA -2.212 52.632 54.840 0.007 0.000 0.823 312 L CB 1.794 43.838 42.059 -0.024 0.000 1.236 312 L HN 0.246 nan 8.230 nan 0.000 0.415 313 P HA 0.335 nan 4.420 nan 0.000 0.277 313 P C -1.536 175.875 177.300 0.185 0.000 1.240 313 P CA -0.193 62.967 63.100 0.100 0.000 0.798 313 P CB 0.976 32.688 31.700 0.020 0.000 0.979 314 Y N -2.189 118.131 120.300 0.034 0.000 2.713 314 Y HA 0.675 5.225 4.550 0.001 0.000 0.335 314 Y C -1.564 174.371 175.900 0.059 0.000 1.222 314 Y CA -1.147 56.993 58.100 0.068 0.000 1.061 314 Y CB 0.611 39.143 38.460 0.120 0.000 1.314 314 Y HN 0.460 nan 8.280 nan 0.000 0.453 315 S N 2.018 117.805 115.700 0.146 0.000 2.547 315 S HA 0.559 5.033 4.470 0.007 0.000 0.281 315 S C -1.592 173.093 174.600 0.142 0.000 1.118 315 S CA -0.910 57.294 58.200 0.008 0.000 0.947 315 S CB 1.589 64.773 63.200 -0.026 0.000 1.053 315 S HN 1.016 nan 8.310 nan 0.000 0.482 316 R N 3.098 123.627 120.500 0.048 0.000 2.349 316 R HA 0.485 4.829 4.340 0.007 0.000 0.299 316 R C -0.805 175.358 176.300 -0.227 0.000 1.027 316 R CA -0.512 55.465 56.100 -0.206 0.000 0.958 316 R CB 0.578 30.763 30.300 -0.192 0.000 1.047 316 R HN 0.704 nan 8.270 nan 0.000 0.468 317 R N 3.908 124.217 120.500 -0.317 0.000 2.472 317 R HA 0.233 4.577 4.340 0.007 0.000 0.294 317 R C -0.804 175.393 176.300 -0.172 0.000 1.243 317 R CA -0.972 55.019 56.100 -0.182 0.000 1.023 317 R CB 1.074 31.301 30.300 -0.121 0.000 1.157 317 R HN 0.628 nan 8.270 nan 0.000 0.530 318 N N 2.761 121.370 118.700 -0.152 0.000 2.374 318 N HA -0.002 4.742 4.740 0.007 0.000 0.241 318 N C 0.267 175.767 175.510 -0.016 0.000 1.262 318 N CA 0.577 53.549 53.050 -0.131 0.000 0.880 318 N CB 0.372 38.792 38.487 -0.111 0.000 1.105 318 N HN 0.651 nan 8.380 nan 0.000 0.438 319 H N -2.352 116.644 119.070 -0.123 0.000 2.917 319 H HA 0.383 4.943 4.556 0.007 0.000 0.269 319 H C 0.332 175.626 175.328 -0.057 0.000 1.488 319 H CA -0.838 55.159 56.048 -0.084 0.000 1.173 319 H CB 0.657 30.367 29.762 -0.085 0.000 1.868 319 H HN 0.019 nan 8.280 nan 0.000 0.600 320 K N 0.203 120.639 120.400 0.061 0.000 1.971 320 K HA -0.046 4.278 4.320 0.007 0.000 0.221 320 K C 1.477 177.997 176.600 -0.133 0.000 1.050 320 K CA 1.784 58.076 56.287 0.009 0.000 0.967 320 K CB -0.917 31.654 32.500 0.119 0.000 0.733 320 K HN 0.764 nan 8.250 nan 0.000 0.445 321 G N 0.332 109.022 108.800 -0.183 0.000 3.814 321 G HA2 0.443 4.407 3.960 0.007 0.000 0.293 321 G HA3 0.443 4.407 3.960 0.007 0.000 0.293 321 G C 0.221 174.926 174.900 -0.325 0.000 1.243 321 G CA 0.375 45.391 45.100 -0.139 0.000 1.053 321 G HN 0.549 nan 8.290 nan 0.000 0.562 322 G N -1.161 107.188 108.800 -0.753 0.000 2.513 322 G HA2 0.409 4.373 3.960 0.007 0.000 0.182 322 G HA3 0.409 4.373 3.960 0.007 0.000 0.182 322 G C -1.833 172.556 174.900 -0.852 0.000 1.190 322 G CA 0.179 44.780 45.100 -0.830 0.000 0.987 322 G HN 0.760 nan 8.290 nan 0.000 0.479 323 V N 0.323 119.864 119.914 -0.622 0.000 2.891 323 V HA 0.682 4.806 4.120 0.007 0.000 0.304 323 V C -0.614 175.285 176.094 -0.325 0.000 1.171 323 V CA -0.538 61.483 62.300 -0.464 0.000 0.943 323 V CB 1.790 33.260 31.823 -0.588 0.000 1.037 323 V HN 1.053 nan 8.190 nan 0.000 0.427 324 T N 3.470 117.827 114.554 -0.328 0.000 2.829 324 T HA 0.712 5.066 4.350 0.007 0.000 0.280 324 T C -0.863 173.537 174.700 -0.500 0.000 0.999 324 T CA -0.197 61.737 62.100 -0.277 0.000 0.983 324 T CB 1.139 69.939 68.868 -0.114 0.000 0.968 324 T HN 0.323 nan 8.240 nan 0.000 0.446 325 F N 1.803 121.584 119.950 -0.282 0.000 2.311 325 F HA 0.369 4.899 4.527 0.004 0.000 0.371 325 F C 0.192 175.966 175.800 -0.043 0.000 1.083 325 F CA -1.044 56.828 58.000 -0.214 0.000 1.113 325 F CB 0.930 39.621 39.000 -0.516 0.000 1.349 325 F HN 0.250 nan 8.300 nan 0.000 0.470 326 V N 5.637 125.631 119.914 0.134 0.000 2.381 326 V HA 0.049 4.174 4.120 0.007 0.000 0.257 326 V C 0.653 176.866 176.094 0.198 0.000 1.057 326 V CA -0.264 62.117 62.300 0.135 0.000 1.013 326 V CB -0.362 31.503 31.823 0.070 0.000 1.069 326 V HN 0.496 nan 8.190 nan 0.000 0.484 327 I N 5.318 126.016 120.570 0.214 0.000 2.618 327 I HA 0.093 4.267 4.170 0.007 0.000 0.284 327 I C 0.767 176.965 176.117 0.136 0.000 1.146 327 I CA 0.699 62.122 61.300 0.204 0.000 1.425 327 I CB 0.544 38.651 38.000 0.178 0.000 1.383 327 I HN 0.693 nan 8.210 nan 0.000 0.562 328 Q N 3.384 123.254 119.800 0.117 0.000 3.067 328 Q HA 0.699 5.043 4.340 0.007 0.000 0.200 328 Q C 0.165 176.195 176.000 0.051 0.000 1.068 328 Q CA -0.420 55.425 55.803 0.069 0.000 0.800 328 Q CB 1.088 29.854 28.738 0.047 0.000 2.832 328 Q HN 0.831 nan 8.270 nan 0.000 0.405 329 G N 0.056 108.874 108.800 0.031 0.000 2.880 329 G HA2 -0.051 3.913 3.960 0.007 0.000 0.617 329 G HA3 -0.051 3.913 3.960 0.007 0.000 0.617 329 G C -0.467 174.445 174.900 0.020 0.000 1.493 329 G CA -0.513 44.599 45.100 0.021 0.000 0.916 329 G HN 0.769 nan 8.290 nan 0.000 0.553 330 A N -0.357 122.471 122.820 0.014 0.000 2.445 330 A HA 0.619 4.943 4.320 0.007 0.000 0.242 330 A C 0.366 177.959 177.584 0.015 0.000 1.075 330 A CA 0.575 52.620 52.037 0.013 0.000 0.777 330 A CB 0.310 19.315 19.000 0.009 0.000 1.013 330 A HN 1.516 nan 8.150 nan 0.000 0.493 331 L N 2.276 123.509 121.223 0.016 0.000 2.446 331 L HA 0.265 4.610 4.340 0.007 0.000 0.268 331 L C -0.269 176.609 176.870 0.013 0.000 0.975 331 L CA -0.688 54.162 54.840 0.017 0.000 0.848 331 L CB 1.767 43.840 42.059 0.023 0.000 1.225 331 L HN 0.877 nan 8.230 nan 0.000 0.410 332 D N 1.235 121.641 120.400 0.010 0.000 2.352 332 D HA -0.073 4.571 4.640 0.007 0.000 0.238 332 D C 0.913 177.218 176.300 0.009 0.000 1.286 332 D CA 0.166 54.171 54.000 0.008 0.000 0.923 332 D CB 0.888 41.691 40.800 0.005 0.000 1.146 332 D HN 0.478 nan 8.370 nan 0.000 0.471 333 D N -0.068 120.337 120.400 0.008 0.000 2.108 333 D HA -0.159 4.486 4.640 0.007 0.000 0.190 333 D C 2.065 178.370 176.300 0.007 0.000 0.995 333 D CA 1.147 55.153 54.000 0.008 0.000 0.834 333 D CB -0.481 40.323 40.800 0.007 0.000 0.967 333 D HN 0.169 nan 8.370 nan 0.000 0.446 334 V N 0.798 120.715 119.914 0.005 0.000 2.282 334 V HA -0.266 3.858 4.120 0.007 0.000 0.249 334 V C 2.258 178.353 176.094 0.003 0.000 1.057 334 V CA 2.011 64.312 62.300 0.003 0.000 1.032 334 V CB -0.393 31.431 31.823 0.001 0.000 0.645 334 V HN 0.238 nan 8.190 nan 0.000 0.447 335 E N -0.787 119.415 120.200 0.003 0.000 2.204 335 E HA -0.151 4.203 4.350 0.007 0.000 0.194 335 E C 2.129 178.733 176.600 0.008 0.000 0.989 335 E CA 0.883 57.285 56.400 0.003 0.000 0.824 335 E CB -0.027 29.675 29.700 0.004 0.000 0.756 335 E HN 0.484 nan 8.360 nan 0.000 0.477 336 I N 0.361 120.938 120.570 0.011 0.000 2.233 336 I HA -0.197 3.977 4.170 0.007 0.000 0.243 336 I C 2.304 178.428 176.117 0.012 0.000 1.093 336 I CA 0.704 62.014 61.300 0.016 0.000 1.380 336 I CB -0.474 37.536 38.000 0.018 0.000 1.067 336 I HN 0.216 nan 8.210 nan 0.000 0.413 337 L N 1.861 123.089 121.223 0.009 0.000 1.989 337 L HA -0.223 4.122 4.340 0.007 0.000 0.211 337 L C 2.971 179.845 176.870 0.006 0.000 1.071 337 L CA 1.837 56.681 54.840 0.007 0.000 0.749 337 L CB -0.643 41.419 42.059 0.005 0.000 0.890 337 L HN 0.237 nan 8.230 nan 0.000 0.431 338 R N -0.336 120.167 120.500 0.005 0.000 2.091 338 R HA -0.149 4.196 4.340 0.007 0.000 0.238 338 R C 2.023 178.335 176.300 0.020 0.000 1.136 338 R CA 1.536 57.641 56.100 0.008 0.000 0.959 338 R CB -1.312 28.985 30.300 -0.005 0.000 0.856 338 R HN 0.385 nan 8.270 nan 0.000 0.437 339 A N 1.589 124.415 122.820 0.009 0.000 1.972 339 A HA -0.064 4.260 4.320 0.007 0.000 0.219 339 A C 2.181 179.767 177.584 0.002 0.000 1.169 339 A CA 0.937 52.984 52.037 0.017 0.000 0.635 339 A CB -0.269 18.739 19.000 0.013 0.000 0.810 339 A HN 0.177 nan 8.150 nan 0.000 0.446 340 R N -0.369 120.125 120.500 -0.010 0.000 2.092 340 R HA -0.079 4.265 4.340 0.007 0.000 0.231 340 R C 2.171 178.436 176.300 -0.059 0.000 1.119 340 R CA 1.563 57.641 56.100 -0.037 0.000 0.970 340 R CB -0.680 29.614 30.300 -0.009 0.000 0.864 340 R HN 0.741 nan 8.270 nan 0.000 0.440 341 Q N -0.712 119.076 119.800 -0.021 0.000 2.123 341 Q HA -0.082 4.262 4.340 0.007 0.000 0.199 341 Q C 1.805 177.776 176.000 -0.047 0.000 0.966 341 Q CA 1.205 56.993 55.803 -0.024 0.000 0.845 341 Q CB -0.138 28.604 28.738 0.006 0.000 0.907 341 Q HN 0.248 nan 8.270 nan 0.000 0.439 342 F N -0.031 119.827 119.950 -0.154 0.000 2.186 342 F HA -0.153 4.380 4.527 0.008 0.000 0.299 342 F C 1.785 177.390 175.800 -0.324 0.000 1.090 342 F CA 0.775 58.662 58.000 -0.187 0.000 1.307 342 F CB 0.034 38.921 39.000 -0.187 0.000 1.019 342 F HN -0.195 nan 8.300 nan 0.000 0.489 343 V N 0.597 120.176 119.914 -0.558 0.000 2.453 343 V HA -0.239 3.885 4.120 0.007 0.000 0.247 343 V C 1.969 177.571 176.094 -0.820 0.000 1.048 343 V CA 2.119 63.795 62.300 -1.039 0.000 1.049 343 V CB -0.607 30.669 31.823 -0.912 0.000 0.672 343 V HN 0.305 nan 8.190 nan 0.000 0.457 344 D N -0.517 119.646 120.400 -0.396 0.000 2.117 344 D HA -0.137 4.507 4.640 0.007 0.000 0.198 344 D C 2.395 178.607 176.300 -0.146 0.000 0.982 344 D CA 1.580 55.484 54.000 -0.159 0.000 0.828 344 D CB -0.203 40.562 40.800 -0.059 0.000 0.967 344 D HN 0.349 nan 8.370 nan 0.000 0.464 345 S N -0.424 115.140 115.700 -0.227 0.000 2.359 345 S HA -0.240 4.234 4.470 0.007 0.000 0.223 345 S C 1.989 176.479 174.600 -0.184 0.000 1.039 345 S CA 1.118 59.202 58.200 -0.193 0.000 1.042 345 S CB -0.453 62.624 63.200 -0.205 0.000 0.915 345 S HN 0.357 nan 8.310 nan 0.000 0.439 346 Y N 0.399 120.395 120.300 -0.506 0.000 2.181 346 Y HA -0.138 4.418 4.550 0.009 0.000 0.288 346 Y C 1.966 177.943 175.900 0.129 0.000 1.146 346 Y CA 1.807 59.756 58.100 -0.253 0.000 1.164 346 Y CB -0.518 37.590 38.460 -0.586 0.000 0.982 346 Y HN 0.435 nan 8.280 nan 0.000 0.515 347 Y N -0.477 119.870 120.300 0.079 0.000 2.224 347 Y HA -0.240 4.316 4.550 0.010 0.000 0.289 347 Y C 2.661 178.576 175.900 0.025 0.000 1.146 347 Y CA 0.678 58.852 58.100 0.124 0.000 1.182 347 Y CB -0.210 38.324 38.460 0.124 0.000 0.983 347 Y HN -0.005 nan 8.280 nan 0.000 0.524 348 R N -0.477 120.084 120.500 0.103 0.000 2.159 348 R HA -0.142 4.202 4.340 0.007 0.000 0.237 348 R C 1.745 177.982 176.300 -0.104 0.000 1.131 348 R CA 1.796 57.891 56.100 -0.009 0.000 0.982 348 R CB -0.176 30.082 30.300 -0.071 0.000 0.868 348 R HN 0.239 nan 8.270 nan 0.000 0.453 349 T N -2.455 112.005 114.554 -0.158 0.000 3.034 349 T HA 0.013 4.367 4.350 0.007 0.000 0.248 349 T C 0.673 175.155 174.700 -0.364 0.000 1.040 349 T CA 0.522 62.393 62.100 -0.381 0.000 1.107 349 T CB 0.116 68.697 68.868 -0.478 0.000 0.932 349 T HN 0.369 nan 8.240 nan 0.000 0.474 350 W N 0.939 122.183 121.300 -0.094 0.000 2.835 350 W HA 0.488 5.152 4.660 0.007 0.000 0.278 350 W C 1.232 177.870 176.519 0.198 0.000 1.075 350 W CA 0.129 57.455 57.345 -0.032 0.000 1.439 350 W CB 0.513 29.681 29.460 -0.488 0.000 0.927 350 W HN 0.440 nan 8.180 nan 0.000 0.604 351 G N 0.595 109.620 108.800 0.376 0.000 2.828 351 G HA2 -0.044 3.921 3.960 0.007 0.000 0.463 351 G HA3 -0.044 3.921 3.960 0.007 0.000 0.463 351 G C 0.352 175.400 174.900 0.247 0.000 1.394 351 G CA -0.420 44.839 45.100 0.265 0.000 0.862 351 G HN 0.508 nan 8.290 nan 0.000 0.540 352 G N -0.861 107.904 108.800 -0.057 0.000 3.959 352 G HA2 0.468 4.432 3.960 0.007 0.000 0.298 352 G HA3 0.468 4.432 3.960 0.007 0.000 0.298 352 G C 1.037 175.995 174.900 0.096 0.000 1.211 352 G CA 0.491 45.528 45.100 -0.104 0.000 1.001 352 G HN 0.654 nan 8.290 nan 0.000 0.561 353 R N -1.187 119.432 120.500 0.200 0.000 2.206 353 R HA 0.159 4.503 4.340 0.007 0.000 0.198 353 R C 1.316 177.765 176.300 0.249 0.000 0.986 353 R CA 0.237 56.418 56.100 0.134 0.000 1.029 353 R CB 0.155 30.438 30.300 -0.029 0.000 0.966 353 R HN 0.429 nan 8.270 nan 0.000 0.487 354 Y N 0.525 120.984 120.300 0.265 0.000 2.333 354 Y HA 0.219 4.773 4.550 0.008 0.000 0.287 354 Y C 0.430 176.466 175.900 0.227 0.000 1.149 354 Y CA 0.129 58.378 58.100 0.250 0.000 1.193 354 Y CB 0.412 39.156 38.460 0.474 0.000 1.175 354 Y HN -0.376 nan 8.280 nan 0.000 0.518 355 V N 5.071 125.182 119.914 0.327 0.000 2.432 355 V HA 0.251 4.375 4.120 0.007 0.000 0.275 355 V C -0.638 175.655 176.094 0.332 0.000 1.043 355 V CA -0.676 61.730 62.300 0.178 0.000 0.925 355 V CB 0.925 32.873 31.823 0.208 0.000 0.985 355 V HN 0.279 nan 8.190 nan 0.000 0.466 356 Q N 4.113 124.030 119.800 0.194 0.000 2.301 356 Q HA 0.653 4.997 4.340 0.007 0.000 0.267 356 Q C -1.494 174.620 176.000 0.189 0.000 1.035 356 Q CA -0.619 55.400 55.803 0.360 0.000 0.856 356 Q CB 2.334 31.225 28.738 0.255 0.000 1.337 356 Q HN 0.443 nan 8.270 nan 0.000 0.450 357 F N -0.096 120.032 119.950 0.297 0.000 2.541 357 F HA 0.825 5.354 4.527 0.004 0.000 0.331 357 F C -0.135 175.756 175.800 0.152 0.000 1.057 357 F CA -0.693 57.414 58.000 0.180 0.000 0.975 357 F CB 2.253 41.285 39.000 0.053 0.000 1.246 357 F HN 0.799 nan 8.300 nan 0.000 0.484 358 A N 1.673 124.673 122.820 0.299 0.000 2.566 358 A HA 0.690 5.014 4.320 0.007 0.000 0.297 358 A C -1.577 176.105 177.584 0.164 0.000 1.059 358 A CA -0.665 51.487 52.037 0.192 0.000 0.691 358 A CB 1.079 20.155 19.000 0.126 0.000 1.282 358 A HN 0.537 nan 8.150 nan 0.000 0.401 359 I N 1.361 122.006 120.570 0.125 0.000 2.396 359 I HA 0.295 4.469 4.170 0.007 0.000 0.292 359 I C 0.694 176.856 176.117 0.075 0.000 0.999 359 I CA -0.149 61.211 61.300 0.099 0.000 1.310 359 I CB 1.282 39.329 38.000 0.080 0.000 1.404 359 I HN 0.873 nan 8.210 nan 0.000 0.496 360 E N 5.129 125.369 120.200 0.067 0.000 2.366 360 E HA 0.312 4.666 4.350 0.007 0.000 0.266 360 E C -1.109 175.514 176.600 0.039 0.000 1.051 360 E CA -0.576 55.853 56.400 0.048 0.000 0.884 360 E CB 1.040 30.765 29.700 0.042 0.000 1.006 360 E HN 0.406 nan 8.360 nan 0.000 0.417 361 L N 5.193 126.434 121.223 0.030 0.000 2.255 361 L HA 0.269 4.613 4.340 0.007 0.000 0.289 361 L C 0.416 177.297 176.870 0.018 0.000 1.046 361 L CA -0.651 54.203 54.840 0.024 0.000 0.816 361 L CB 0.668 42.740 42.059 0.022 0.000 1.197 361 L HN 0.329 nan 8.230 nan 0.000 0.427 362 K N 0.000 120.410 120.400 0.017 0.000 2.780 362 K HA 0.000 4.324 4.320 0.007 0.000 0.191 362 K CA 0.000 56.295 56.287 0.013 0.000 0.838 362 K CB 0.000 32.507 32.500 0.012 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543