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 3ddq_1_B DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.615 174.600 0.026 0.000 1.055 171 S CA 0.000 58.212 58.200 0.019 0.000 1.107 171 S CB 0.000 63.212 63.200 0.020 0.000 0.593 172 V N 1.950 121.879 119.914 0.026 0.000 2.720 172 V HA -0.175 3.994 4.120 0.082 0.000 0.256 172 V C 1.690 177.802 176.094 0.030 0.000 1.082 172 V CA 2.036 64.358 62.300 0.036 0.000 1.101 172 V CB -0.346 31.498 31.823 0.036 0.000 0.693 172 V HN 0.609 nan 8.190 nan 0.000 0.479 173 N N 0.581 119.292 118.700 0.019 0.000 2.364 173 N HA -0.124 4.665 4.740 0.082 0.000 0.183 173 N C 1.463 176.973 175.510 0.000 0.000 1.022 173 N CA 1.304 54.359 53.050 0.009 0.000 0.883 173 N CB -0.171 38.322 38.487 0.010 0.000 0.965 173 N HN 0.684 nan 8.380 nan 0.000 0.438 174 E N 0.314 120.520 120.200 0.009 0.000 2.463 174 E HA 0.063 4.462 4.350 0.082 0.000 0.193 174 E C -0.042 176.558 176.600 0.001 0.000 1.041 174 E CA -0.152 56.243 56.400 -0.007 0.000 0.879 174 E CB 0.402 30.119 29.700 0.029 0.000 0.997 174 E HN 0.104 nan 8.360 nan 0.000 0.478 175 V N -0.947 118.991 119.914 0.039 0.000 5.746 175 V HA -0.240 3.929 4.120 0.082 0.000 0.220 175 V C -1.589 174.583 176.094 0.131 0.000 0.688 175 V CA 0.365 62.732 62.300 0.112 0.000 0.550 175 V CB -1.427 30.483 31.823 0.145 0.000 0.219 175 V HN 0.189 nan 8.190 nan 0.000 0.512 176 P HA -0.111 nan 4.420 nan 0.000 0.217 176 P C 1.055 178.358 177.300 0.004 0.000 1.148 176 P CA 1.982 65.124 63.100 0.070 0.000 0.828 176 P CB 0.166 31.882 31.700 0.027 0.000 0.783 177 D N -2.222 118.120 120.400 -0.098 0.000 2.363 177 D HA -0.046 4.643 4.640 0.082 0.000 0.220 177 D C 0.910 176.859 176.300 -0.584 0.000 0.994 177 D CA 0.851 54.633 54.000 -0.363 0.000 0.890 177 D CB -0.264 40.222 40.800 -0.525 0.000 0.906 177 D HN 0.337 nan 8.370 nan 0.000 0.530 178 Y N -1.968 118.371 120.300 0.064 0.000 2.499 178 Y HA 0.110 4.710 4.550 0.083 0.000 0.253 178 Y C 1.807 177.782 175.900 0.125 0.000 1.105 178 Y CA -0.467 57.674 58.100 0.067 0.000 1.240 178 Y CB -0.026 38.453 38.460 0.030 0.000 1.289 178 Y HN -0.018 nan 8.280 nan 0.000 0.534 179 H N 1.802 120.954 119.070 0.136 0.000 2.289 179 H HA -0.217 4.389 4.556 0.083 0.000 0.294 179 H C 1.935 177.340 175.328 0.130 0.000 1.095 179 H CA 2.418 58.531 56.048 0.109 0.000 1.256 179 H CB 0.046 29.845 29.762 0.062 0.000 1.359 179 H HN 0.510 nan 8.280 nan 0.000 0.487 180 E N -0.429 119.922 120.200 0.252 0.000 2.072 180 E HA -0.151 4.248 4.350 0.082 0.000 0.191 180 E C 1.763 178.499 176.600 0.226 0.000 0.985 180 E CA 1.182 57.685 56.400 0.172 0.000 0.801 180 E CB 0.112 29.850 29.700 0.064 0.000 0.750 180 E HN 0.460 nan 8.360 nan 0.000 0.452 181 D N 0.467 120.987 120.400 0.200 0.000 2.097 181 D HA -0.159 4.530 4.640 0.082 0.000 0.195 181 D C 2.027 178.461 176.300 0.223 0.000 0.989 181 D CA 0.986 55.100 54.000 0.190 0.000 0.827 181 D CB -0.233 40.680 40.800 0.187 0.000 0.966 181 D HN 0.282 nan 8.370 nan 0.000 0.456 182 I N 0.080 120.791 120.570 0.235 0.000 2.179 182 I HA -0.292 3.927 4.170 0.082 0.000 0.242 182 I C 2.375 178.620 176.117 0.213 0.000 1.088 182 I CA 1.148 62.574 61.300 0.211 0.000 1.357 182 I CB -0.285 37.799 38.000 0.141 0.000 1.051 182 I HN 0.080 nan 8.210 nan 0.000 0.409 183 H N 0.854 120.028 119.070 0.173 0.000 2.290 183 H HA -0.177 4.428 4.556 0.081 0.000 0.298 183 H C 2.259 177.709 175.328 0.204 0.000 1.087 183 H CA 2.485 58.640 56.048 0.179 0.000 1.291 183 H CB -0.275 29.632 29.762 0.241 0.000 1.369 183 H HN 0.123 nan 8.280 nan 0.000 0.492 184 T N -0.109 114.554 114.554 0.181 0.000 2.699 184 T HA -0.242 4.157 4.350 0.082 0.000 0.268 184 T C 1.598 176.369 174.700 0.117 0.000 1.036 184 T CA 1.660 63.831 62.100 0.119 0.000 1.147 184 T CB -0.726 68.240 68.868 0.165 0.000 0.862 184 T HN 0.422 nan 8.240 nan 0.000 0.446 185 Y N 1.705 122.025 120.300 0.033 0.000 2.181 185 Y HA -0.032 4.566 4.550 0.080 0.000 0.288 185 Y C 2.029 177.935 175.900 0.011 0.000 1.146 185 Y CA 0.894 59.008 58.100 0.024 0.000 1.164 185 Y CB -0.614 37.862 38.460 0.026 0.000 0.982 185 Y HN 0.147 nan 8.280 nan 0.000 0.515 186 L N -0.445 120.709 121.223 -0.114 0.000 2.083 186 L HA -0.234 4.155 4.340 0.082 0.000 0.209 186 L C 2.605 179.492 176.870 0.029 0.000 1.083 186 L CA 1.153 55.883 54.840 -0.184 0.000 0.752 186 L CB -0.532 41.302 42.059 -0.375 0.000 0.899 186 L HN 0.113 nan 8.230 nan 0.000 0.433 187 R N 0.123 120.649 120.500 0.043 0.000 2.096 187 R HA -0.174 4.215 4.340 0.082 0.000 0.235 187 R C 2.044 178.345 176.300 0.003 0.000 1.127 187 R CA 1.232 57.362 56.100 0.049 0.000 0.968 187 R CB -0.406 29.854 30.300 -0.066 0.000 0.861 187 R HN 0.518 nan 8.270 nan 0.000 0.440 188 E N 0.082 120.254 120.200 -0.047 0.000 2.047 188 E HA -0.138 4.261 4.350 0.082 0.000 0.191 188 E C 1.680 178.215 176.600 -0.108 0.000 0.987 188 E CA 0.885 57.251 56.400 -0.057 0.000 0.799 188 E CB 0.143 29.825 29.700 -0.030 0.000 0.752 188 E HN 0.030 nan 8.360 nan 0.000 0.449 189 M N 1.206 120.661 119.600 -0.241 0.000 2.254 189 M HA -0.116 4.413 4.480 0.082 0.000 0.265 189 M C 2.090 178.341 176.300 -0.081 0.000 1.066 189 M CA 1.496 56.657 55.300 -0.231 0.000 1.123 189 M CB -0.962 31.379 32.600 -0.432 0.000 1.388 189 M HN 0.275 nan 8.290 nan 0.000 0.425 190 E N -0.079 120.115 120.200 -0.010 0.000 2.204 190 E HA -0.103 4.296 4.350 0.082 0.000 0.194 190 E C 1.795 178.415 176.600 0.034 0.000 0.989 190 E CA 1.296 57.730 56.400 0.057 0.000 0.824 190 E CB -0.552 29.240 29.700 0.153 0.000 0.756 190 E HN 0.267 nan 8.360 nan 0.000 0.477 191 V N 1.595 121.519 119.914 0.017 0.000 2.358 191 V HA -0.213 3.956 4.120 0.082 0.000 0.246 191 V C 2.239 178.338 176.094 0.008 0.000 1.047 191 V CA 2.120 64.429 62.300 0.015 0.000 1.035 191 V CB -0.462 31.369 31.823 0.013 0.000 0.658 191 V HN 0.231 nan 8.190 nan 0.000 0.452 192 K N -0.601 119.796 120.400 -0.005 0.000 2.211 192 K HA -0.099 4.270 4.320 0.082 0.000 0.203 192 K C 1.757 178.359 176.600 0.002 0.000 1.050 192 K CA 1.491 57.776 56.287 -0.004 0.000 0.945 192 K CB -0.276 32.216 32.500 -0.014 0.000 0.732 192 K HN 0.444 nan 8.250 nan 0.000 0.451 193 C N 1.218 120.521 119.300 0.006 0.000 2.754 193 C HA 0.164 4.673 4.460 0.082 0.000 0.276 193 C C 0.745 175.756 174.990 0.035 0.000 1.264 193 C CA -0.839 58.191 59.018 0.019 0.000 1.700 193 C CB -0.975 26.776 27.740 0.020 0.000 1.885 193 C HN 0.263 nan 8.230 nan 0.000 0.607 194 K N 2.424 122.844 120.400 0.033 0.000 2.339 194 K HA 0.223 4.592 4.320 0.082 0.000 0.286 194 K C -2.325 174.304 176.600 0.047 0.000 1.050 194 K CA -0.940 55.374 56.287 0.044 0.000 0.956 194 K CB 0.566 33.088 32.500 0.037 0.000 0.990 194 K HN 0.090 nan 8.250 nan 0.000 0.475 195 P HA -0.026 nan 4.420 nan 0.000 0.271 195 P C -1.215 176.147 177.300 0.104 0.000 1.233 195 P CA -0.245 62.906 63.100 0.085 0.000 0.789 195 P CB 0.438 32.226 31.700 0.147 0.000 0.951 196 K N 1.552 122.027 120.400 0.125 0.000 2.378 196 K HA 0.061 4.430 4.320 0.082 0.000 0.288 196 K C 0.886 177.593 176.600 0.180 0.000 1.057 196 K CA -0.197 56.167 56.287 0.130 0.000 0.971 196 K CB 0.104 32.674 32.500 0.117 0.000 0.975 196 K HN 0.094 nan 8.250 nan 0.000 0.475 197 V N 4.006 123.961 119.914 0.068 0.000 2.324 197 V HA -0.207 3.962 4.120 0.082 0.000 0.250 197 V C 1.652 177.720 176.094 -0.043 0.000 1.060 197 V CA 2.290 64.590 62.300 0.001 0.000 1.042 197 V CB -0.396 31.396 31.823 -0.052 0.000 0.650 197 V HN 0.985 nan 8.190 nan 0.000 0.450 198 G N -1.455 107.336 108.800 -0.014 0.000 3.591 198 G HA2 0.083 4.092 3.960 0.082 0.000 0.282 198 G HA3 0.083 4.092 3.960 0.082 0.000 0.282 198 G C 0.814 175.708 174.900 -0.010 0.000 1.238 198 G CA 0.219 45.291 45.100 -0.046 0.000 0.993 198 G HN 0.671 nan 8.290 nan 0.000 0.542 199 Y N -1.135 119.157 120.300 -0.014 0.000 2.314 199 Y HA 0.132 4.731 4.550 0.081 0.000 0.293 199 Y C 2.199 178.097 175.900 -0.003 0.000 1.129 199 Y CA 0.821 58.916 58.100 -0.009 0.000 1.201 199 Y CB -0.211 38.247 38.460 -0.003 0.000 0.999 199 Y HN 0.181 nan 8.280 nan 0.000 0.541 200 M N 1.359 120.740 119.600 -0.366 0.000 2.213 200 M HA -0.081 4.448 4.480 0.082 0.000 0.263 200 M C 1.745 178.013 176.300 -0.053 0.000 1.062 200 M CA 1.630 56.804 55.300 -0.210 0.000 1.105 200 M CB -0.411 31.992 32.600 -0.328 0.000 1.385 200 M HN 0.236 nan 8.290 nan 0.000 0.417 201 K N -0.735 119.630 120.400 -0.058 0.000 2.283 201 K HA -0.112 4.257 4.320 0.082 0.000 0.202 201 K C 1.493 178.097 176.600 0.007 0.000 1.048 201 K CA 0.967 57.238 56.287 -0.026 0.000 0.948 201 K CB -0.037 32.443 32.500 -0.034 0.000 0.742 201 K HN 0.339 nan 8.250 nan 0.000 0.458 202 K N 0.372 120.794 120.400 0.036 0.000 2.404 202 K HA 0.062 4.431 4.320 0.082 0.000 0.194 202 K C 0.010 176.648 176.600 0.062 0.000 1.023 202 K CA 0.110 56.425 56.287 0.047 0.000 1.094 202 K CB 0.564 33.098 32.500 0.057 0.000 0.841 202 K HN 0.031 nan 8.250 nan 0.000 0.523 203 Q N 1.256 121.105 119.800 0.082 0.000 2.360 203 Q HA 0.111 4.500 4.340 0.082 0.000 0.254 203 Q C -1.840 174.191 176.000 0.052 0.000 0.975 203 Q CA -1.650 54.205 55.803 0.086 0.000 0.912 203 Q CB 1.376 30.199 28.738 0.141 0.000 1.212 203 Q HN 0.067 nan 8.270 nan 0.000 0.452 204 P HA -0.119 nan 4.420 nan 0.000 0.221 204 P C 0.381 177.697 177.300 0.027 0.000 1.150 204 P CA 1.152 64.268 63.100 0.026 0.000 0.800 204 P CB 0.640 32.353 31.700 0.021 0.000 0.787 205 D N -0.778 119.644 120.400 0.037 0.000 2.479 205 D HA 0.120 4.809 4.640 0.082 0.000 0.221 205 D C 0.893 177.217 176.300 0.040 0.000 1.104 205 D CA -0.121 53.900 54.000 0.035 0.000 0.849 205 D CB 0.308 41.130 40.800 0.035 0.000 1.072 205 D HN 0.189 nan 8.370 nan 0.000 0.502 206 I N -1.044 119.559 120.570 0.055 0.000 2.750 206 I HA 0.657 4.876 4.170 0.082 0.000 0.308 206 I C -0.221 175.926 176.117 0.050 0.000 1.016 206 I CA -0.722 60.615 61.300 0.061 0.000 1.098 206 I CB 2.121 40.175 38.000 0.091 0.000 1.279 206 I HN -0.160 nan 8.210 nan 0.000 0.454 207 T N -0.634 113.944 114.554 0.041 0.000 2.907 207 T HA 0.377 4.776 4.350 0.082 0.000 0.290 207 T C 0.547 175.258 174.700 0.018 0.000 1.066 207 T CA -0.827 61.284 62.100 0.018 0.000 1.012 207 T CB 1.471 70.346 68.868 0.010 0.000 1.184 207 T HN 0.627 nan 8.240 nan 0.000 0.522 208 N N 0.892 119.586 118.700 -0.009 0.000 2.137 208 N HA -0.149 4.640 4.740 0.082 0.000 0.190 208 N C 2.040 177.571 175.510 0.034 0.000 1.017 208 N CA 1.732 54.780 53.050 -0.003 0.000 0.859 208 N CB -0.675 37.798 38.487 -0.023 0.000 1.002 208 N HN 0.702 nan 8.380 nan 0.000 0.428 209 S N 0.506 116.223 115.700 0.027 0.000 2.368 209 S HA -0.040 4.479 4.470 0.082 0.000 0.225 209 S C 1.970 176.603 174.600 0.055 0.000 1.030 209 S CA 0.861 59.084 58.200 0.039 0.000 0.999 209 S CB -0.052 63.159 63.200 0.018 0.000 0.844 209 S HN 0.220 nan 8.310 nan 0.000 0.459 210 M N 0.598 120.227 119.600 0.049 0.000 2.175 210 M HA -0.032 4.497 4.480 0.082 0.000 0.264 210 M C 2.545 178.893 176.300 0.079 0.000 1.063 210 M CA 1.434 56.768 55.300 0.056 0.000 1.119 210 M CB -0.361 32.269 32.600 0.050 0.000 1.377 210 M HN 0.328 nan 8.290 nan 0.000 0.415 211 R N 0.676 121.229 120.500 0.088 0.000 2.081 211 R HA -0.132 4.257 4.340 0.082 0.000 0.235 211 R C 2.164 178.532 176.300 0.113 0.000 1.131 211 R CA 1.638 57.805 56.100 0.111 0.000 0.960 211 R CB -0.264 30.107 30.300 0.119 0.000 0.856 211 R HN 0.357 nan 8.270 nan 0.000 0.436 212 A N 1.252 124.137 122.820 0.108 0.000 1.908 212 A HA -0.166 4.203 4.320 0.082 0.000 0.218 212 A C 2.164 179.828 177.584 0.132 0.000 1.181 212 A CA 1.533 53.647 52.037 0.127 0.000 0.627 212 A CB -0.539 18.561 19.000 0.167 0.000 0.818 212 A HN 0.370 nan 8.150 nan 0.000 0.445 213 I N -0.959 119.684 120.570 0.122 0.000 2.163 213 I HA -0.260 3.959 4.170 0.082 0.000 0.243 213 I C 2.467 178.684 176.117 0.168 0.000 1.085 213 I CA 1.442 62.817 61.300 0.125 0.000 1.347 213 I CB -0.335 37.714 38.000 0.081 0.000 1.044 213 I HN 0.421 nan 8.210 nan 0.000 0.408 214 L N 0.486 121.805 121.223 0.161 0.000 1.989 214 L HA -0.179 4.210 4.340 0.082 0.000 0.211 214 L C 2.432 179.471 176.870 0.283 0.000 1.071 214 L CA 1.832 56.812 54.840 0.234 0.000 0.749 214 L CB -0.468 41.698 42.059 0.179 0.000 0.890 214 L HN -0.024 nan 8.230 nan 0.000 0.431 215 V N -0.151 119.868 119.914 0.175 0.000 2.343 215 V HA -0.329 3.840 4.120 0.082 0.000 0.247 215 V C 2.310 178.467 176.094 0.105 0.000 1.051 215 V CA 2.055 64.423 62.300 0.113 0.000 1.036 215 V CB -0.856 31.001 31.823 0.057 0.000 0.654 215 V HN 0.596 nan 8.190 nan 0.000 0.451 216 D N -1.300 119.177 120.400 0.128 0.000 2.123 216 D HA -0.273 4.416 4.640 0.082 0.000 0.196 216 D C 1.876 178.278 176.300 0.170 0.000 0.992 216 D CA 1.595 55.667 54.000 0.121 0.000 0.833 216 D CB -0.206 40.671 40.800 0.128 0.000 0.954 216 D HN 0.572 nan 8.370 nan 0.000 0.455 217 W N 0.817 122.147 121.300 0.050 0.000 2.358 217 W HA -0.067 4.649 4.660 0.093 0.000 0.303 217 W C 1.658 178.217 176.519 0.068 0.000 1.208 217 W CA 1.106 58.486 57.345 0.058 0.000 1.274 217 W CB -0.380 29.116 29.460 0.060 0.000 1.138 217 W HN 0.017 nan 8.180 nan 0.000 0.515 218 L N -0.111 121.085 121.223 -0.044 0.000 2.083 218 L HA -0.249 4.140 4.340 0.082 0.000 0.209 218 L C 2.299 179.065 176.870 -0.173 0.000 1.083 218 L CA 1.216 55.916 54.840 -0.233 0.000 0.752 218 L CB -1.283 40.748 42.059 -0.047 0.000 0.899 218 L HN -0.133 nan 8.230 nan 0.000 0.433 219 V N -0.023 119.848 119.914 -0.073 0.000 2.287 219 V HA -0.295 3.874 4.120 0.082 0.000 0.248 219 V C 2.404 178.468 176.094 -0.050 0.000 1.053 219 V CA 1.913 64.191 62.300 -0.036 0.000 1.027 219 V CB -0.508 31.321 31.823 0.009 0.000 0.646 219 V HN 0.483 nan 8.190 nan 0.000 0.447 220 E N -0.176 119.980 120.200 -0.074 0.000 2.077 220 E HA -0.184 4.215 4.350 0.082 0.000 0.193 220 E C 2.271 178.791 176.600 -0.132 0.000 0.989 220 E CA 1.552 57.906 56.400 -0.076 0.000 0.800 220 E CB -0.274 29.402 29.700 -0.039 0.000 0.746 220 E HN 0.472 nan 8.360 nan 0.000 0.452 221 V N 1.050 120.787 119.914 -0.295 0.000 2.287 221 V HA -0.228 3.941 4.120 0.082 0.000 0.248 221 V C 2.416 178.498 176.094 -0.020 0.000 1.053 221 V CA 2.056 64.219 62.300 -0.228 0.000 1.027 221 V CB -1.093 30.406 31.823 -0.539 0.000 0.646 221 V HN 0.421 nan 8.190 nan 0.000 0.447 222 G N -0.636 108.135 108.800 -0.049 0.000 2.440 222 G HA2 -0.242 3.767 3.960 0.082 0.000 0.218 222 G HA3 -0.242 3.767 3.960 0.082 0.000 0.218 222 G C 1.517 176.443 174.900 0.044 0.000 1.154 222 G CA 0.788 45.904 45.100 0.025 0.000 0.767 222 G HN 0.488 nan 8.290 nan 0.000 0.552 223 E N 0.282 120.489 120.200 0.011 0.000 2.072 223 E HA -0.094 4.305 4.350 0.082 0.000 0.191 223 E C 2.398 178.977 176.600 -0.034 0.000 0.985 223 E CA 1.189 57.592 56.400 0.006 0.000 0.801 223 E CB -0.178 29.523 29.700 0.002 0.000 0.750 223 E HN 0.510 nan 8.360 nan 0.000 0.452 224 E N 0.192 120.350 120.200 -0.069 0.000 2.077 224 E HA -0.173 4.226 4.350 0.082 0.000 0.193 224 E C 1.068 177.439 176.600 -0.382 0.000 0.989 224 E CA 1.246 57.514 56.400 -0.220 0.000 0.800 224 E CB -0.252 29.298 29.700 -0.249 0.000 0.746 224 E HN 0.298 nan 8.360 nan 0.000 0.452 225 Y N 0.294 120.553 120.300 -0.069 0.000 2.468 225 Y HA 0.323 4.877 4.550 0.007 0.000 0.268 225 Y C -0.088 175.798 175.900 -0.024 0.000 1.177 225 Y CA -0.036 58.026 58.100 -0.063 0.000 1.265 225 Y CB 0.193 38.584 38.460 -0.116 0.000 1.103 225 Y HN -0.131 nan 8.280 nan 0.000 0.522 226 K N 0.740 121.177 120.400 0.063 0.000 3.156 226 K HA -0.215 4.154 4.320 0.082 0.000 0.266 226 K C -0.624 176.031 176.600 0.093 0.000 0.966 226 K CA 0.224 56.545 56.287 0.057 0.000 0.719 226 K CB -1.914 30.601 32.500 0.024 0.000 1.333 226 K HN 0.384 nan 8.250 nan 0.000 0.468 227 L N 0.958 122.247 121.223 0.111 0.000 2.453 227 L HA 0.125 4.514 4.340 0.082 0.000 0.261 227 L C 1.290 178.226 176.870 0.111 0.000 1.179 227 L CA -0.765 54.144 54.840 0.115 0.000 0.813 227 L CB 0.384 42.512 42.059 0.116 0.000 1.110 227 L HN 0.143 nan 8.230 nan 0.000 0.466 228 Q N 1.247 121.113 119.800 0.110 0.000 2.361 228 Q HA 0.001 4.390 4.340 0.082 0.000 0.276 228 Q C 0.637 176.718 176.000 0.135 0.000 1.022 228 Q CA 0.021 55.895 55.803 0.117 0.000 0.898 228 Q CB 0.449 29.247 28.738 0.100 0.000 1.246 228 Q HN 0.461 nan 8.270 nan 0.000 0.410 229 N N 1.858 120.657 118.700 0.166 0.000 2.149 229 N HA -0.206 4.583 4.740 0.082 0.000 0.188 229 N C 1.415 177.067 175.510 0.236 0.000 1.019 229 N CA 1.153 54.329 53.050 0.209 0.000 0.857 229 N CB 0.038 38.673 38.487 0.247 0.000 0.997 229 N HN 0.569 nan 8.380 nan 0.000 0.426 230 E N 0.543 120.829 120.200 0.142 0.000 2.097 230 E HA -0.133 4.266 4.350 0.082 0.000 0.196 230 E C 1.529 178.194 176.600 0.108 0.000 1.000 230 E CA 1.692 58.149 56.400 0.095 0.000 0.804 230 E CB -0.507 29.228 29.700 0.057 0.000 0.740 230 E HN 0.289 nan 8.360 nan 0.000 0.454 231 T N 1.547 116.164 114.554 0.104 0.000 2.720 231 T HA -0.143 4.256 4.350 0.082 0.000 0.268 231 T C 1.736 176.450 174.700 0.023 0.000 1.037 231 T CA 1.181 63.326 62.100 0.075 0.000 1.144 231 T CB -0.357 68.571 68.868 0.100 0.000 0.864 231 T HN 0.179 nan 8.240 nan 0.000 0.444 232 L N 0.281 121.533 121.223 0.049 0.000 2.017 232 L HA -0.192 4.197 4.340 0.082 0.000 0.208 232 L C 2.407 179.229 176.870 -0.079 0.000 1.073 232 L CA 2.123 56.954 54.840 -0.014 0.000 0.745 232 L CB -0.597 41.460 42.059 -0.003 0.000 0.894 232 L HN 0.364 nan 8.230 nan 0.000 0.432 233 H N -0.262 118.770 119.070 -0.064 0.000 2.319 233 H HA -0.191 4.413 4.556 0.079 0.000 0.299 233 H C 2.300 177.516 175.328 -0.186 0.000 1.092 233 H CA 2.106 58.102 56.048 -0.088 0.000 1.302 233 H CB -0.207 29.524 29.762 -0.053 0.000 1.373 233 H HN 0.265 nan 8.280 nan 0.000 0.497 234 L N -0.349 120.787 121.223 -0.144 0.000 2.012 234 L HA -0.225 4.164 4.340 0.082 0.000 0.210 234 L C 2.762 179.076 176.870 -0.927 0.000 1.073 234 L CA 1.004 55.526 54.840 -0.530 0.000 0.748 234 L CB -0.604 41.166 42.059 -0.482 0.000 0.891 234 L HN 0.361 nan 8.230 nan 0.000 0.431 235 A N -0.330 122.168 122.820 -0.536 0.000 1.908 235 A HA -0.177 4.192 4.320 0.082 0.000 0.218 235 A C 2.321 179.775 177.584 -0.217 0.000 1.181 235 A CA 2.048 53.873 52.037 -0.353 0.000 0.627 235 A CB -0.896 18.029 19.000 -0.125 0.000 0.818 235 A HN 0.219 nan 8.150 nan 0.000 0.445 236 V N 1.214 121.027 119.914 -0.168 0.000 2.358 236 V HA -0.265 3.904 4.120 0.082 0.000 0.246 236 V C 2.506 178.575 176.094 -0.041 0.000 1.047 236 V CA 2.041 64.298 62.300 -0.072 0.000 1.035 236 V CB -1.022 30.752 31.823 -0.082 0.000 0.658 236 V HN 0.786 nan 8.190 nan 0.000 0.452 237 N N -0.081 118.556 118.700 -0.106 0.000 2.069 237 N HA -0.237 4.552 4.740 0.082 0.000 0.191 237 N C 1.989 177.554 175.510 0.091 0.000 1.031 237 N CA 1.952 54.987 53.050 -0.026 0.000 0.852 237 N CB -0.190 38.258 38.487 -0.066 0.000 1.018 237 N HN 0.485 nan 8.380 nan 0.000 0.423 238 Y N 1.338 121.624 120.300 -0.023 0.000 2.181 238 Y HA -0.050 4.547 4.550 0.078 0.000 0.288 238 Y C 2.483 178.383 175.900 -0.001 0.000 1.146 238 Y CA 0.332 58.412 58.100 -0.034 0.000 1.164 238 Y CB -0.845 37.568 38.460 -0.079 0.000 0.982 238 Y HN 0.071 nan 8.280 nan 0.000 0.515 239 I N -0.052 120.603 120.570 0.141 0.000 2.179 239 I HA -0.279 3.940 4.170 0.082 0.000 0.242 239 I C 1.988 178.156 176.117 0.085 0.000 1.088 239 I CA 1.617 62.974 61.300 0.095 0.000 1.357 239 I CB -0.350 37.694 38.000 0.073 0.000 1.051 239 I HN 0.077 nan 8.210 nan 0.000 0.409 240 D N 0.613 121.059 120.400 0.078 0.000 2.144 240 D HA -0.132 4.557 4.640 0.082 0.000 0.199 240 D C 2.369 178.594 176.300 -0.125 0.000 0.984 240 D CA 1.114 55.131 54.000 0.029 0.000 0.834 240 D CB -0.163 40.748 40.800 0.185 0.000 0.955 240 D HN 0.288 nan 8.370 nan 0.000 0.465 241 R N -0.513 119.986 120.500 -0.001 0.000 2.073 241 R HA -0.046 4.343 4.340 0.082 0.000 0.229 241 R C 2.233 178.499 176.300 -0.057 0.000 1.120 241 R CA 0.544 56.631 56.100 -0.021 0.000 0.967 241 R CB -0.394 29.933 30.300 0.045 0.000 0.862 241 R HN 0.144 nan 8.270 nan 0.000 0.436 242 F N 1.381 121.250 119.950 -0.135 0.000 2.102 242 F HA -0.151 4.427 4.527 0.086 0.000 0.298 242 F C 1.739 177.413 175.800 -0.210 0.000 1.105 242 F CA 1.494 59.410 58.000 -0.140 0.000 1.239 242 F CB -0.049 38.892 39.000 -0.098 0.000 0.991 242 F HN -0.098 nan 8.300 nan 0.000 0.474 243 L N -0.739 120.403 121.223 -0.135 0.000 2.465 243 L HA -0.133 4.256 4.340 0.082 0.000 0.224 243 L C 2.244 178.713 176.870 -0.669 0.000 1.145 243 L CA 0.654 55.270 54.840 -0.374 0.000 0.834 243 L CB -0.742 41.081 42.059 -0.394 0.000 0.944 243 L HN 0.062 nan 8.230 nan 0.000 0.451 244 S N -0.421 114.887 115.700 -0.654 0.000 2.447 244 S HA -0.117 4.402 4.470 0.082 0.000 0.233 244 S C 1.949 176.428 174.600 -0.203 0.000 1.006 244 S CA 1.508 59.485 58.200 -0.372 0.000 0.957 244 S CB -0.015 63.061 63.200 -0.207 0.000 0.773 244 S HN 0.659 nan 8.310 nan 0.000 0.507 245 S N -1.075 114.469 115.700 -0.261 0.000 2.649 245 S HA 0.384 4.903 4.470 0.082 0.000 0.246 245 S C 0.196 174.633 174.600 -0.271 0.000 1.057 245 S CA -0.474 57.592 58.200 -0.223 0.000 1.051 245 S CB 0.266 63.339 63.200 -0.211 0.000 1.018 245 S HN 0.107 nan 8.310 nan 0.000 0.569 246 M N 2.633 122.007 119.600 -0.376 0.000 2.181 246 M HA 0.512 5.041 4.480 0.082 0.000 0.323 246 M C -0.800 175.404 176.300 -0.159 0.000 1.004 246 M CA -0.250 54.830 55.300 -0.367 0.000 0.941 246 M CB 1.266 33.379 32.600 -0.812 0.000 1.579 246 M HN -0.000 nan 8.290 nan 0.000 0.427 247 S N 2.314 117.969 115.700 -0.076 0.000 2.531 247 S HA 0.567 5.086 4.470 0.082 0.000 0.279 247 S C 0.009 174.631 174.600 0.036 0.000 1.305 247 S CA -0.564 57.635 58.200 -0.003 0.000 1.058 247 S CB 0.708 63.909 63.200 0.001 0.000 0.899 247 S HN 0.499 nan 8.310 nan 0.000 0.493 248 V N 4.550 124.507 119.914 0.071 0.000 2.638 248 V HA 0.352 4.521 4.120 0.082 0.000 0.306 248 V C -0.135 176.003 176.094 0.073 0.000 1.052 248 V CA -0.804 61.552 62.300 0.093 0.000 0.885 248 V CB 1.715 33.623 31.823 0.141 0.000 0.999 248 V HN 0.748 nan 8.190 nan 0.000 0.424 249 L N 4.570 125.830 121.223 0.061 0.000 2.439 249 L HA 0.326 4.715 4.340 0.082 0.000 0.269 249 L C 2.057 178.961 176.870 0.056 0.000 1.179 249 L CA -0.217 54.654 54.840 0.052 0.000 0.828 249 L CB 0.659 42.746 42.059 0.045 0.000 1.106 249 L HN 0.848 nan 8.230 nan 0.000 0.467 250 R N 1.880 122.409 120.500 0.048 0.000 2.117 250 R HA -0.139 4.250 4.340 0.082 0.000 0.243 250 R C 1.519 177.848 176.300 0.048 0.000 1.143 250 R CA 1.610 57.737 56.100 0.045 0.000 0.968 250 R CB -0.777 29.541 30.300 0.031 0.000 0.863 250 R HN 0.821 nan 8.270 nan 0.000 0.444 251 G N 0.577 109.408 108.800 0.053 0.000 2.679 251 G HA2 -0.099 3.910 3.960 0.082 0.000 0.212 251 G HA3 -0.099 3.910 3.960 0.082 0.000 0.212 251 G C 1.177 176.172 174.900 0.159 0.000 1.137 251 G CA 0.056 45.199 45.100 0.072 0.000 0.787 251 G HN 0.147 nan 8.290 nan 0.000 0.534 252 K N -0.360 120.110 120.400 0.117 0.000 2.355 252 K HA 0.256 4.625 4.320 0.082 0.000 0.198 252 K C 1.901 178.508 176.600 0.012 0.000 1.039 252 K CA -0.375 55.959 56.287 0.078 0.000 1.075 252 K CB 0.239 32.761 32.500 0.036 0.000 0.870 252 K HN 0.289 nan 8.250 nan 0.000 0.540 253 L N 2.001 123.254 121.223 0.051 0.000 2.042 253 L HA -0.137 4.252 4.340 0.082 0.000 0.210 253 L C 2.273 179.153 176.870 0.017 0.000 1.076 253 L CA 1.942 56.805 54.840 0.038 0.000 0.749 253 L CB -0.353 41.742 42.059 0.061 0.000 0.893 253 L HN 0.214 nan 8.230 nan 0.000 0.432 254 Q N -1.307 118.518 119.800 0.042 0.000 2.224 254 Q HA -0.199 4.190 4.340 0.082 0.000 0.203 254 Q C 2.152 178.146 176.000 -0.009 0.000 0.970 254 Q CA 1.351 57.171 55.803 0.029 0.000 0.865 254 Q CB -0.096 28.619 28.738 -0.037 0.000 0.922 254 Q HN 0.519 nan 8.270 nan 0.000 0.445 255 L N -0.210 120.824 121.223 -0.315 0.000 2.027 255 L HA -0.137 4.252 4.340 0.082 0.000 0.206 255 L C 2.097 178.766 176.870 -0.335 0.000 1.074 255 L CA 1.399 55.834 54.840 -0.675 0.000 0.745 255 L CB -0.664 40.739 42.059 -1.093 0.000 0.898 255 L HN 0.038 nan 8.230 nan 0.000 0.433 256 V N 0.236 119.986 119.914 -0.273 0.000 2.287 256 V HA -0.270 3.899 4.120 0.082 0.000 0.248 256 V C 2.634 178.616 176.094 -0.187 0.000 1.053 256 V CA 1.937 64.043 62.300 -0.324 0.000 1.027 256 V CB -1.794 29.839 31.823 -0.316 0.000 0.646 256 V HN 0.628 nan 8.190 nan 0.000 0.447 257 G N -0.442 108.339 108.800 -0.031 0.000 2.446 257 G HA2 -0.259 3.750 3.960 0.082 0.000 0.217 257 G HA3 -0.259 3.750 3.960 0.082 0.000 0.217 257 G C 1.685 176.673 174.900 0.147 0.000 1.168 257 G CA 1.625 46.791 45.100 0.109 0.000 0.771 257 G HN 0.491 nan 8.290 nan 0.000 0.551 258 T N 1.703 116.370 114.554 0.190 0.000 2.746 258 T HA 0.023 4.422 4.350 0.082 0.000 0.267 258 T C 2.810 177.470 174.700 -0.067 0.000 1.039 258 T CA 1.543 63.763 62.100 0.201 0.000 1.142 258 T CB -0.398 68.640 68.868 0.284 0.000 0.866 258 T HN 0.379 nan 8.240 nan 0.000 0.444 259 A N 1.511 124.246 122.820 -0.142 0.000 1.902 259 A HA 0.170 4.539 4.320 0.082 0.000 0.217 259 A C 2.661 180.124 177.584 -0.202 0.000 1.181 259 A CA 1.806 53.710 52.037 -0.221 0.000 0.623 259 A CB -1.122 17.730 19.000 -0.247 0.000 0.818 259 A HN 0.509 nan 8.150 nan 0.000 0.443 260 A N -1.119 121.624 122.820 -0.129 0.000 1.877 260 A HA -0.130 4.239 4.320 0.082 0.000 0.216 260 A C 2.173 179.772 177.584 0.024 0.000 1.186 260 A CA 2.237 54.277 52.037 0.005 0.000 0.620 260 A CB -0.474 18.547 19.000 0.036 0.000 0.822 260 A HN 0.503 nan 8.150 nan 0.000 0.443 261 M N -0.883 118.692 119.600 -0.042 0.000 2.175 261 M HA -0.032 4.497 4.480 0.082 0.000 0.264 261 M C 1.829 178.010 176.300 -0.199 0.000 1.063 261 M CA 1.282 56.568 55.300 -0.024 0.000 1.119 261 M CB -0.558 32.104 32.600 0.104 0.000 1.377 261 M HN 0.390 nan 8.290 nan 0.000 0.415 262 L N -0.335 120.520 121.223 -0.613 0.000 2.017 262 L HA -0.133 4.256 4.340 0.082 0.000 0.208 262 L C 2.018 178.704 176.870 -0.306 0.000 1.073 262 L CA 1.908 56.201 54.840 -0.912 0.000 0.745 262 L CB -0.865 40.624 42.059 -0.949 0.000 0.894 262 L HN 0.379 nan 8.230 nan 0.000 0.432 263 L N -0.537 120.586 121.223 -0.166 0.000 2.017 263 L HA -0.197 4.192 4.340 0.082 0.000 0.208 263 L C 2.691 179.657 176.870 0.160 0.000 1.073 263 L CA 1.306 56.129 54.840 -0.029 0.000 0.745 263 L CB -0.921 41.077 42.059 -0.101 0.000 0.894 263 L HN 0.404 nan 8.230 nan 0.000 0.432 264 A N -0.722 122.244 122.820 0.243 0.000 1.908 264 A HA -0.210 4.159 4.320 0.082 0.000 0.218 264 A C 2.494 180.202 177.584 0.207 0.000 1.181 264 A CA 2.168 54.355 52.037 0.249 0.000 0.627 264 A CB -0.628 18.391 19.000 0.032 0.000 0.818 264 A HN 0.401 nan 8.150 nan 0.000 0.445 265 S N -0.215 115.570 115.700 0.141 0.000 2.356 265 S HA -0.162 4.357 4.470 0.082 0.000 0.223 265 S C 1.953 176.637 174.600 0.141 0.000 1.032 265 S CA 1.685 59.981 58.200 0.159 0.000 1.005 265 S CB -0.264 63.075 63.200 0.231 0.000 0.867 265 S HN 0.636 nan 8.310 nan 0.000 0.449 266 K N 0.210 120.678 120.400 0.114 0.000 2.063 266 K HA -0.090 4.279 4.320 0.082 0.000 0.208 266 K C 1.854 178.527 176.600 0.121 0.000 1.048 266 K CA 1.404 57.749 56.287 0.096 0.000 0.928 266 K CB -0.298 32.241 32.500 0.065 0.000 0.713 266 K HN 0.315 nan 8.250 nan 0.000 0.442 267 F N 1.607 121.586 119.950 0.049 0.000 2.113 267 F HA -0.204 4.371 4.527 0.079 0.000 0.297 267 F C 2.279 178.104 175.800 0.042 0.000 1.103 267 F CA 1.684 59.719 58.000 0.057 0.000 1.248 267 F CB 0.172 39.238 39.000 0.110 0.000 0.999 267 F HN -0.050 nan 8.300 nan 0.000 0.475 268 E N -0.133 120.187 120.200 0.199 0.000 2.290 268 E HA 0.045 4.444 4.350 0.082 0.000 0.197 268 E C 0.205 176.823 176.600 0.030 0.000 0.948 268 E CA 0.150 56.623 56.400 0.122 0.000 0.895 268 E CB -0.030 29.812 29.700 0.237 0.000 0.865 268 E HN 0.193 nan 8.360 nan 0.000 0.486 269 E N 0.495 120.724 120.200 0.048 0.000 2.301 269 E HA 0.114 4.513 4.350 0.082 0.000 0.275 269 E C 1.235 177.802 176.600 -0.054 0.000 1.030 269 E CA -0.147 56.269 56.400 0.027 0.000 0.852 269 E CB 1.215 30.966 29.700 0.086 0.000 1.060 269 E HN 0.195 nan 8.360 nan 0.000 0.401 270 I N 1.057 121.555 120.570 -0.121 0.000 2.179 270 I HA -0.248 3.971 4.170 0.082 0.000 0.242 270 I C 0.316 176.160 176.117 -0.454 0.000 1.088 270 I CA 1.337 62.432 61.300 -0.342 0.000 1.357 270 I CB -0.002 37.722 38.000 -0.460 0.000 1.051 270 I HN 0.372 nan 8.210 nan 0.000 0.409 271 Y N 1.735 122.056 120.300 0.035 0.000 2.863 271 Y HA 0.363 4.954 4.550 0.069 0.000 0.348 271 Y C -2.192 173.745 175.900 0.063 0.000 1.028 271 Y CA -3.433 54.693 58.100 0.042 0.000 1.213 271 Y CB -0.295 38.187 38.460 0.037 0.000 1.120 271 Y HN -0.010 nan 8.280 nan 0.000 0.598 272 P HA 0.170 nan 4.420 nan 0.000 0.272 272 P C -2.578 174.831 177.300 0.182 0.000 1.223 272 P CA -1.316 61.894 63.100 0.184 0.000 0.784 272 P CB 0.587 32.388 31.700 0.167 0.000 0.923 273 P HA 0.074 nan 4.420 nan 0.000 0.269 273 P C 0.096 177.486 177.300 0.149 0.000 1.209 273 P CA -0.045 63.055 63.100 0.000 0.000 0.776 273 P CB 0.305 31.684 31.700 -0.535 0.000 0.876 274 E N 0.910 121.165 120.200 0.091 0.000 2.392 274 E HA 0.052 4.451 4.350 0.082 0.000 0.259 274 E C 0.530 177.267 176.600 0.228 0.000 1.108 274 E CA -0.750 55.735 56.400 0.141 0.000 0.916 274 E CB 0.325 30.078 29.700 0.088 0.000 0.989 274 E HN 0.036 nan 8.360 nan 0.000 0.432 275 V N 1.884 121.930 119.914 0.219 0.000 2.324 275 V HA -0.354 3.815 4.120 0.082 0.000 0.250 275 V C 2.413 178.646 176.094 0.232 0.000 1.060 275 V CA 2.581 65.028 62.300 0.245 0.000 1.042 275 V CB -1.146 30.752 31.823 0.125 0.000 0.650 275 V HN 0.881 nan 8.190 nan 0.000 0.450 276 A N -0.361 122.550 122.820 0.151 0.000 1.948 276 A HA -0.285 4.084 4.320 0.082 0.000 0.220 276 A C 2.178 179.848 177.584 0.144 0.000 1.177 276 A CA 2.092 54.208 52.037 0.130 0.000 0.636 276 A CB -0.474 18.575 19.000 0.081 0.000 0.815 276 A HN 0.673 nan 8.150 nan 0.000 0.449 277 E N -1.287 118.959 120.200 0.078 0.000 2.106 277 E HA -0.145 4.254 4.350 0.082 0.000 0.192 277 E C 1.641 178.188 176.600 -0.088 0.000 0.984 277 E CA 1.161 57.551 56.400 -0.017 0.000 0.806 277 E CB -0.283 29.285 29.700 -0.220 0.000 0.750 277 E HN 0.723 nan 8.360 nan 0.000 0.458 278 F N 0.525 120.475 119.950 0.000 0.000 2.186 278 F HA -0.184 4.397 4.527 0.090 0.000 0.299 278 F C 2.331 178.222 175.800 0.152 0.000 1.090 278 F CA 0.710 58.733 58.000 0.038 0.000 1.307 278 F CB -0.521 38.483 39.000 0.007 0.000 1.019 278 F HN -0.131 nan 8.300 nan 0.000 0.489 279 V N -0.791 119.315 119.914 0.320 0.000 2.332 279 V HA -0.343 3.826 4.120 0.082 0.000 0.248 279 V C 2.064 178.316 176.094 0.264 0.000 1.055 279 V CA 1.972 64.434 62.300 0.269 0.000 1.038 279 V CB -1.004 30.947 31.823 0.214 0.000 0.651 279 V HN 0.369 nan 8.190 nan 0.000 0.450 280 Y N 1.954 122.336 120.300 0.138 0.000 2.128 280 Y HA -0.250 4.348 4.550 0.080 0.000 0.284 280 Y C 2.223 178.224 175.900 0.168 0.000 1.154 280 Y CA 2.093 60.269 58.100 0.127 0.000 1.149 280 Y CB -0.406 38.119 38.460 0.109 0.000 0.976 280 Y HN 0.400 nan 8.280 nan 0.000 0.505 281 I N -1.113 119.550 120.570 0.155 0.000 2.916 281 I HA -0.089 4.130 4.170 0.082 0.000 0.267 281 I C 1.940 178.251 176.117 0.323 0.000 1.263 281 I CA 1.668 63.081 61.300 0.187 0.000 1.471 281 I CB -1.642 36.536 38.000 0.296 0.000 1.089 281 I HN 0.276 nan 8.210 nan 0.000 0.468 282 T N -2.902 111.806 114.554 0.256 0.000 3.252 282 T HA 0.049 4.448 4.350 0.082 0.000 0.250 282 T C 0.865 175.525 174.700 -0.067 0.000 1.123 282 T CA 0.349 62.520 62.100 0.118 0.000 1.006 282 T CB -0.749 68.243 68.868 0.208 0.000 0.992 282 T HN 0.419 nan 8.240 nan 0.000 0.547 283 D N 2.060 122.404 120.400 -0.094 0.000 2.772 283 D HA -0.172 4.517 4.640 0.082 0.000 0.233 283 D C -0.184 176.051 176.300 -0.108 0.000 1.143 283 D CA 1.204 55.117 54.000 -0.144 0.000 0.700 283 D CB -1.823 38.896 40.800 -0.135 0.000 1.076 283 D HN 0.657 nan 8.370 nan 0.000 0.430 284 D N -2.506 117.860 120.400 -0.057 0.000 2.911 284 D HA -0.213 4.476 4.640 0.082 0.000 0.227 284 D C 1.047 177.288 176.300 -0.098 0.000 1.164 284 D CA 1.341 55.328 54.000 -0.021 0.000 0.782 284 D CB -1.516 39.291 40.800 0.013 0.000 1.094 284 D HN 0.461 nan 8.370 nan 0.000 0.425 285 T N -1.239 113.175 114.554 -0.233 0.000 2.867 285 T HA -0.124 4.275 4.350 0.082 0.000 0.268 285 T C 0.684 175.075 174.700 -0.515 0.000 1.057 285 T CA 1.156 62.974 62.100 -0.470 0.000 1.136 285 T CB 0.049 68.445 68.868 -0.787 0.000 0.874 285 T HN 0.273 nan 8.240 nan 0.000 0.466 286 Y N 0.893 121.197 120.300 0.007 0.000 2.562 286 Y HA 0.500 5.098 4.550 0.079 0.000 0.343 286 Y C 0.697 176.618 175.900 0.035 0.000 1.025 286 Y CA -1.971 56.139 58.100 0.017 0.000 1.082 286 Y CB 0.805 39.276 38.460 0.018 0.000 1.264 286 Y HN -0.107 nan 8.280 nan 0.000 0.478 287 T N -2.452 112.222 114.554 0.201 0.000 2.874 287 T HA 0.247 4.646 4.350 0.082 0.000 0.281 287 T C 1.100 175.873 174.700 0.122 0.000 0.994 287 T CA -0.828 61.349 62.100 0.128 0.000 1.015 287 T CB 1.437 70.359 68.868 0.089 0.000 1.028 287 T HN 0.786 nan 8.240 nan 0.000 0.523 288 K N 0.606 121.066 120.400 0.100 0.000 2.063 288 K HA -0.189 4.180 4.320 0.082 0.000 0.208 288 K C 2.277 178.912 176.600 0.058 0.000 1.048 288 K CA 1.592 57.931 56.287 0.086 0.000 0.928 288 K CB -0.222 32.324 32.500 0.078 0.000 0.713 288 K HN 0.713 nan 8.250 nan 0.000 0.442 289 K N 0.637 121.067 120.400 0.049 0.000 2.044 289 K HA -0.244 4.125 4.320 0.082 0.000 0.210 289 K C 2.142 178.753 176.600 0.018 0.000 1.049 289 K CA 1.919 58.224 56.287 0.030 0.000 0.927 289 K CB -0.030 32.487 32.500 0.027 0.000 0.713 289 K HN 0.290 nan 8.250 nan 0.000 0.443 290 Q N -0.065 119.754 119.800 0.031 0.000 2.084 290 Q HA -0.133 4.256 4.340 0.082 0.000 0.202 290 Q C 2.134 178.107 176.000 -0.045 0.000 0.978 290 Q CA 1.583 57.388 55.803 0.003 0.000 0.844 290 Q CB 0.069 28.834 28.738 0.045 0.000 0.898 290 Q HN 0.167 nan 8.270 nan 0.000 0.426 291 V N 0.614 120.519 119.914 -0.016 0.000 2.295 291 V HA -0.244 3.925 4.120 0.082 0.000 0.246 291 V C 2.065 178.124 176.094 -0.057 0.000 1.049 291 V CA 1.279 63.551 62.300 -0.046 0.000 1.024 291 V CB -0.374 31.462 31.823 0.021 0.000 0.648 291 V HN 0.294 nan 8.190 nan 0.000 0.447 292 L N -0.413 120.797 121.223 -0.022 0.000 2.093 292 L HA -0.043 4.346 4.340 0.082 0.000 0.208 292 L C 2.525 179.390 176.870 -0.008 0.000 1.085 292 L CA 1.688 56.520 54.840 -0.014 0.000 0.755 292 L CB -1.013 41.052 42.059 0.009 0.000 0.904 292 L HN 0.240 nan 8.230 nan 0.000 0.435 293 R N -1.677 118.810 120.500 -0.022 0.000 2.075 293 R HA -0.173 4.216 4.340 0.082 0.000 0.232 293 R C 2.131 178.418 176.300 -0.021 0.000 1.126 293 R CA 1.444 57.526 56.100 -0.030 0.000 0.963 293 R CB -0.386 29.887 30.300 -0.045 0.000 0.858 293 R HN 0.214 nan 8.270 nan 0.000 0.435 294 M N 1.353 120.913 119.600 -0.067 0.000 2.117 294 M HA -0.160 4.369 4.480 0.082 0.000 0.262 294 M C 1.951 178.174 176.300 -0.127 0.000 1.065 294 M CA 1.675 56.905 55.300 -0.117 0.000 1.114 294 M CB -0.251 32.228 32.600 -0.201 0.000 1.361 294 M HN 0.073 nan 8.290 nan 0.000 0.408 295 E N -1.315 118.817 120.200 -0.114 0.000 2.049 295 E HA -0.343 4.056 4.350 0.082 0.000 0.198 295 E C 2.059 178.594 176.600 -0.109 0.000 1.007 295 E CA 2.045 58.364 56.400 -0.134 0.000 0.809 295 E CB -0.412 29.221 29.700 -0.112 0.000 0.749 295 E HN 0.804 nan 8.360 nan 0.000 0.450 296 H N -0.516 118.479 119.070 -0.125 0.000 2.353 296 H HA -0.149 4.455 4.556 0.081 0.000 0.300 296 H C 2.160 177.432 175.328 -0.093 0.000 1.090 296 H CA 1.642 57.629 56.048 -0.101 0.000 1.327 296 H CB -0.059 29.680 29.762 -0.039 0.000 1.383 296 H HN 0.231 nan 8.280 nan 0.000 0.508 297 L N 0.096 121.417 121.223 0.163 0.000 2.046 297 L HA -0.126 4.263 4.340 0.082 0.000 0.208 297 L C 2.271 179.225 176.870 0.140 0.000 1.077 297 L CA 1.245 56.181 54.840 0.160 0.000 0.747 297 L CB -0.653 41.505 42.059 0.165 0.000 0.896 297 L HN 0.256 nan 8.230 nan 0.000 0.432 298 V N -0.391 119.527 119.914 0.006 0.000 2.295 298 V HA -0.319 3.850 4.120 0.082 0.000 0.246 298 V C 2.590 178.592 176.094 -0.152 0.000 1.049 298 V CA 2.033 64.313 62.300 -0.034 0.000 1.024 298 V CB -0.593 31.058 31.823 -0.287 0.000 0.648 298 V HN 0.431 nan 8.190 nan 0.000 0.447 299 L N -0.053 120.960 121.223 -0.350 0.000 2.042 299 L HA -0.242 4.147 4.340 0.082 0.000 0.210 299 L C 2.632 179.198 176.870 -0.506 0.000 1.076 299 L CA 2.145 56.572 54.840 -0.688 0.000 0.749 299 L CB -0.622 40.768 42.059 -1.115 0.000 0.893 299 L HN 0.361 nan 8.230 nan 0.000 0.432 300 K N 0.114 120.361 120.400 -0.256 0.000 2.026 300 K HA -0.166 4.203 4.320 0.082 0.000 0.208 300 K C 1.980 178.562 176.600 -0.031 0.000 1.048 300 K CA 1.648 57.897 56.287 -0.064 0.000 0.929 300 K CB -0.037 32.479 32.500 0.027 0.000 0.713 300 K HN 0.094 nan 8.250 nan 0.000 0.439 301 V N 1.767 121.670 119.914 -0.018 0.000 2.427 301 V HA -0.194 3.975 4.120 0.082 0.000 0.248 301 V C 2.133 178.195 176.094 -0.053 0.000 1.051 301 V CA 1.418 63.690 62.300 -0.048 0.000 1.048 301 V CB -0.253 31.511 31.823 -0.098 0.000 0.666 301 V HN 0.339 nan 8.190 nan 0.000 0.456 302 L N 0.149 121.334 121.223 -0.063 0.000 2.599 302 L HA 0.296 4.685 4.340 0.082 0.000 0.230 302 L C 1.475 178.310 176.870 -0.059 0.000 1.141 302 L CA 0.537 55.325 54.840 -0.085 0.000 0.877 302 L CB -0.650 41.306 42.059 -0.171 0.000 1.009 302 L HN 0.395 nan 8.230 nan 0.000 0.447 303 A N -0.104 122.705 122.820 -0.018 0.000 2.783 303 A HA -0.294 4.075 4.320 0.082 0.000 0.292 303 A C 0.696 178.421 177.584 0.235 0.000 1.495 303 A CA 0.886 52.988 52.037 0.109 0.000 0.787 303 A CB -2.468 16.573 19.000 0.069 0.000 1.017 303 A HN 0.562 nan 8.150 nan 0.000 0.516 304 F N -2.600 117.285 119.950 -0.108 0.000 3.006 304 F HA -0.214 4.361 4.527 0.081 0.000 0.289 304 F C 0.331 176.064 175.800 -0.113 0.000 0.772 304 F CA 1.252 59.183 58.000 -0.115 0.000 1.162 304 F CB -1.257 37.696 39.000 -0.078 0.000 1.382 304 F HN 0.512 nan 8.300 nan 0.000 0.406 305 D N 1.895 122.293 120.400 -0.004 0.000 2.517 305 D HA 0.324 5.013 4.640 0.082 0.000 0.220 305 D C 1.134 177.361 176.300 -0.122 0.000 1.158 305 D CA 0.033 54.020 54.000 -0.021 0.000 0.992 305 D CB 0.290 41.089 40.800 -0.002 0.000 1.058 305 D HN 0.338 nan 8.370 nan 0.000 0.516 306 L N 0.239 121.355 121.223 -0.178 0.000 2.638 306 L HA 0.218 4.607 4.340 0.082 0.000 0.232 306 L C 1.333 177.939 176.870 -0.441 0.000 1.099 306 L CA 0.009 54.630 54.840 -0.365 0.000 0.883 306 L CB 0.350 42.103 42.059 -0.510 0.000 1.136 306 L HN 0.143 nan 8.230 nan 0.000 0.492 307 A N 1.445 124.087 122.820 -0.296 0.000 3.077 307 A HA 0.562 4.931 4.320 0.082 0.000 0.255 307 A C 0.728 178.267 177.584 -0.075 0.000 1.728 307 A CA -0.161 51.748 52.037 -0.213 0.000 1.383 307 A CB -0.686 18.410 19.000 0.160 0.000 1.097 307 A HN 0.210 nan 8.150 nan 0.000 0.634 308 A N 1.924 124.691 122.820 -0.088 0.000 2.363 308 A HA 0.645 5.014 4.320 0.082 0.000 0.270 308 A C -2.547 175.014 177.584 -0.037 0.000 1.121 308 A CA -1.504 50.517 52.037 -0.028 0.000 0.800 308 A CB -0.007 19.006 19.000 0.023 0.000 1.052 308 A HN 0.427 nan 8.150 nan 0.000 0.493 309 P HA 0.268 nan 4.420 nan 0.000 0.271 309 P C 0.007 177.326 177.300 0.031 0.000 1.216 309 P CA 0.208 63.286 63.100 -0.037 0.000 0.776 309 P CB 0.917 32.627 31.700 0.017 0.000 0.881 310 T N -0.995 113.553 114.554 -0.009 0.000 2.930 310 T HA 0.453 4.852 4.350 0.082 0.000 0.290 310 T C 1.268 176.000 174.700 0.053 0.000 1.052 310 T CA -0.825 61.288 62.100 0.022 0.000 1.017 310 T CB 0.666 69.493 68.868 -0.068 0.000 1.137 310 T HN 0.107 nan 8.240 nan 0.000 0.511 311 I N 1.056 121.651 120.570 0.041 0.000 2.145 311 I HA -0.259 3.960 4.170 0.082 0.000 0.244 311 I C 2.290 178.320 176.117 -0.145 0.000 1.075 311 I CA 1.492 62.800 61.300 0.013 0.000 1.332 311 I CB -0.463 37.556 38.000 0.032 0.000 1.033 311 I HN 0.619 nan 8.210 nan 0.000 0.410 312 N N 0.519 118.991 118.700 -0.381 0.000 2.166 312 N HA -0.198 4.591 4.740 0.082 0.000 0.186 312 N C 1.809 177.146 175.510 -0.287 0.000 1.019 312 N CA 1.148 53.993 53.050 -0.341 0.000 0.856 312 N CB -0.281 37.977 38.487 -0.382 0.000 0.993 312 N HN 0.464 nan 8.380 nan 0.000 0.426 313 Q N -1.055 118.581 119.800 -0.274 0.000 2.167 313 Q HA -0.021 4.368 4.340 0.082 0.000 0.202 313 Q C 1.307 177.020 176.000 -0.479 0.000 0.970 313 Q CA 0.932 56.529 55.803 -0.343 0.000 0.855 313 Q CB -0.091 28.424 28.738 -0.373 0.000 0.911 313 Q HN 0.359 nan 8.270 nan 0.000 0.438 314 F N 0.093 119.838 119.950 -0.343 0.000 2.187 314 F HA -0.101 4.475 4.527 0.082 0.000 0.295 314 F C 1.969 177.168 175.800 -1.001 0.000 1.091 314 F CA 0.734 58.380 58.000 -0.589 0.000 1.308 314 F CB -0.284 38.398 39.000 -0.529 0.000 1.030 314 F HN -0.006 nan 8.300 nan 0.000 0.487 315 L N -0.079 120.772 121.223 -0.619 0.000 2.012 315 L HA -0.264 4.125 4.340 0.082 0.000 0.210 315 L C 2.699 178.855 176.870 -1.189 0.000 1.073 315 L CA 2.065 56.403 54.840 -0.838 0.000 0.748 315 L CB -1.160 40.521 42.059 -0.630 0.000 0.891 315 L HN 0.324 nan 8.230 nan 0.000 0.431 316 T N -3.583 110.509 114.554 -0.769 0.000 2.833 316 T HA -0.224 4.175 4.350 0.082 0.000 0.269 316 T C 1.712 176.269 174.700 -0.239 0.000 1.054 316 T CA 1.096 62.916 62.100 -0.468 0.000 1.135 316 T CB -0.243 68.517 68.868 -0.181 0.000 0.869 316 T HN 0.407 nan 8.240 nan 0.000 0.466 317 Q N -0.312 119.346 119.800 -0.236 0.000 2.079 317 Q HA -0.051 4.338 4.340 0.082 0.000 0.200 317 Q C 2.161 178.265 176.000 0.173 0.000 0.974 317 Q CA 1.311 57.124 55.803 0.017 0.000 0.840 317 Q CB -0.296 28.512 28.738 0.117 0.000 0.898 317 Q HN 0.570 nan 8.270 nan 0.000 0.430 318 Y N -0.388 119.803 120.300 -0.182 0.000 2.274 318 Y HA -0.183 4.418 4.550 0.084 0.000 0.290 318 Y C 2.021 177.701 175.900 -0.367 0.000 1.145 318 Y CA 0.304 58.162 58.100 -0.403 0.000 1.203 318 Y CB -0.712 37.372 38.460 -0.628 0.000 0.984 318 Y HN 0.102 nan 8.280 nan 0.000 0.533 319 F N -0.319 119.560 119.950 -0.118 0.000 2.202 319 F HA -0.177 4.397 4.527 0.079 0.000 0.301 319 F C 2.155 178.012 175.800 0.093 0.000 1.082 319 F CA 0.460 58.460 58.000 0.001 0.000 1.313 319 F CB -1.486 37.568 39.000 0.090 0.000 1.024 319 F HN 0.046 nan 8.300 nan 0.000 0.495 320 L N -0.925 120.475 121.223 0.295 0.000 2.353 320 L HA -0.209 4.180 4.340 0.082 0.000 0.220 320 L C 1.954 178.865 176.870 0.068 0.000 1.133 320 L CA 0.974 55.920 54.840 0.177 0.000 0.798 320 L CB -0.716 41.439 42.059 0.161 0.000 0.922 320 L HN 0.285 nan 8.230 nan 0.000 0.445 321 H N -0.511 118.598 119.070 0.064 0.000 2.539 321 H HA 0.131 4.736 4.556 0.081 0.000 0.267 321 H C 0.406 175.807 175.328 0.121 0.000 0.982 321 H CA -0.128 55.941 56.048 0.035 0.000 1.146 321 H CB 0.305 30.025 29.762 -0.071 0.000 1.382 321 H HN 0.498 nan 8.280 nan 0.000 0.577 322 Q N 1.282 121.250 119.800 0.280 0.000 2.340 322 Q HA 0.145 4.534 4.340 0.082 0.000 0.249 322 Q C -0.173 175.901 176.000 0.124 0.000 0.957 322 Q CA 0.078 56.029 55.803 0.247 0.000 0.882 322 Q CB 1.094 29.982 28.738 0.249 0.000 1.235 322 Q HN 0.045 nan 8.270 nan 0.000 0.439 323 Q N 2.604 122.459 119.800 0.092 0.000 2.533 323 Q HA 0.336 4.725 4.340 0.082 0.000 0.251 323 Q C -2.499 173.521 176.000 0.034 0.000 0.966 323 Q CA -1.607 54.226 55.803 0.049 0.000 0.714 323 Q CB 0.939 29.698 28.738 0.035 0.000 1.284 323 Q HN 0.438 nan 8.270 nan 0.000 0.478 324 P HA 0.665 nan 4.420 nan 0.000 0.301 324 P C -0.969 176.352 177.300 0.034 0.000 1.309 324 P CA -0.809 62.306 63.100 0.026 0.000 0.782 324 P CB 0.554 32.261 31.700 0.012 0.000 1.282 325 A N 1.139 123.978 122.820 0.032 0.000 2.511 325 A HA 0.224 4.593 4.320 0.082 0.000 0.242 325 A C 0.348 177.918 177.584 -0.022 0.000 1.069 325 A CA 0.012 52.062 52.037 0.022 0.000 0.763 325 A CB -0.713 18.300 19.000 0.021 0.000 1.001 325 A HN 0.616 nan 8.150 nan 0.000 0.498 326 N N 1.640 120.306 118.700 -0.057 0.000 2.410 326 N HA 0.169 4.958 4.740 0.082 0.000 0.287 326 N C 0.479 175.880 175.510 -0.181 0.000 1.044 326 N CA -0.541 52.450 53.050 -0.098 0.000 0.881 326 N CB 1.525 39.968 38.487 -0.074 0.000 1.405 326 N HN 0.500 nan 8.380 nan 0.000 0.490 327 C N 3.033 122.185 119.300 -0.246 0.000 2.425 327 C HA -0.045 4.464 4.460 0.082 0.000 0.277 327 C C 2.334 177.052 174.990 -0.454 0.000 1.280 327 C CA 0.625 59.370 59.018 -0.455 0.000 1.744 327 C CB -0.475 26.803 27.740 -0.769 0.000 1.989 327 C HN 0.723 nan 8.230 nan 0.000 0.491 328 K N 0.756 120.982 120.400 -0.291 0.000 2.026 328 K HA -0.095 4.274 4.320 0.082 0.000 0.208 328 K C 1.901 178.458 176.600 -0.072 0.000 1.048 328 K CA 1.114 57.326 56.287 -0.126 0.000 0.929 328 K CB -0.495 31.966 32.500 -0.066 0.000 0.713 328 K HN 0.306 nan 8.250 nan 0.000 0.439 329 V N 1.561 121.412 119.914 -0.104 0.000 2.287 329 V HA -0.287 3.882 4.120 0.082 0.000 0.248 329 V C 1.978 178.015 176.094 -0.095 0.000 1.053 329 V CA 1.907 64.157 62.300 -0.082 0.000 1.027 329 V CB -0.407 31.359 31.823 -0.095 0.000 0.646 329 V HN 0.373 nan 8.190 nan 0.000 0.447 330 E N 0.037 120.057 120.200 -0.301 0.000 2.031 330 E HA -0.190 4.209 4.350 0.082 0.000 0.193 330 E C 2.425 179.012 176.600 -0.022 0.000 0.994 330 E CA 1.699 57.722 56.400 -0.628 0.000 0.800 330 E CB -0.280 28.920 29.700 -0.834 0.000 0.752 330 E HN 0.498 nan 8.360 nan 0.000 0.447 331 S N 0.977 116.741 115.700 0.105 0.000 2.383 331 S HA -0.126 4.393 4.470 0.082 0.000 0.227 331 S C 1.908 176.689 174.600 0.301 0.000 1.026 331 S CA 0.604 59.019 58.200 0.357 0.000 0.981 331 S CB -0.162 63.344 63.200 0.510 0.000 0.818 331 S HN 0.120 nan 8.310 nan 0.000 0.472 332 L N 1.912 123.243 121.223 0.180 0.000 2.093 332 L HA 0.068 4.457 4.340 0.082 0.000 0.208 332 L C 2.320 179.268 176.870 0.131 0.000 1.085 332 L CA 1.718 56.645 54.840 0.144 0.000 0.755 332 L CB -1.046 41.070 42.059 0.094 0.000 0.904 332 L HN 0.235 nan 8.230 nan 0.000 0.435 333 A N -0.722 122.221 122.820 0.205 0.000 1.902 333 A HA -0.223 4.146 4.320 0.082 0.000 0.217 333 A C 2.231 179.949 177.584 0.223 0.000 1.181 333 A CA 2.096 54.305 52.037 0.287 0.000 0.623 333 A CB -0.521 18.857 19.000 0.629 0.000 0.818 333 A HN 0.470 nan 8.150 nan 0.000 0.443 334 M N -1.724 118.055 119.600 0.297 0.000 2.117 334 M HA -0.108 4.421 4.480 0.082 0.000 0.262 334 M C 2.185 178.451 176.300 -0.058 0.000 1.065 334 M CA 1.448 56.879 55.300 0.219 0.000 1.114 334 M CB -1.231 31.607 32.600 0.396 0.000 1.361 334 M HN 0.568 nan 8.290 nan 0.000 0.408 335 F N 1.695 121.337 119.950 -0.515 0.000 2.069 335 F HA -0.216 4.359 4.527 0.080 0.000 0.298 335 F C 2.053 177.531 175.800 -0.536 0.000 1.113 335 F CA 1.644 59.026 58.000 -1.030 0.000 1.214 335 F CB -0.697 37.749 39.000 -0.923 0.000 0.978 335 F HN 0.008 nan 8.300 nan 0.000 0.474 336 L N -0.041 120.836 121.223 -0.578 0.000 2.046 336 L HA -0.116 4.273 4.340 0.082 0.000 0.208 336 L C 2.845 179.457 176.870 -0.430 0.000 1.077 336 L CA 1.318 55.790 54.840 -0.614 0.000 0.747 336 L CB -1.658 40.160 42.059 -0.402 0.000 0.896 336 L HN 0.353 nan 8.230 nan 0.000 0.432 337 G N -0.644 108.019 108.800 -0.229 0.000 2.422 337 G HA2 -0.272 3.737 3.960 0.082 0.000 0.218 337 G HA3 -0.272 3.737 3.960 0.082 0.000 0.218 337 G C 1.498 176.321 174.900 -0.128 0.000 1.146 337 G CA 0.680 45.711 45.100 -0.115 0.000 0.769 337 G HN 0.388 nan 8.290 nan 0.000 0.547 338 E N -0.269 119.825 120.200 -0.177 0.000 2.106 338 E HA 0.020 4.419 4.350 0.082 0.000 0.192 338 E C 2.580 178.988 176.600 -0.319 0.000 0.984 338 E CA 0.225 56.498 56.400 -0.213 0.000 0.806 338 E CB -0.139 29.481 29.700 -0.133 0.000 0.750 338 E HN 0.416 nan 8.360 nan 0.000 0.458 339 L N 0.753 121.694 121.223 -0.470 0.000 2.079 339 L HA -0.216 4.173 4.340 0.082 0.000 0.210 339 L C 2.669 179.295 176.870 -0.406 0.000 1.081 339 L CA 1.416 55.975 54.840 -0.468 0.000 0.752 339 L CB -0.578 41.112 42.059 -0.614 0.000 0.896 339 L HN 0.238 nan 8.230 nan 0.000 0.433 340 S N -0.010 115.379 115.700 -0.518 0.000 2.423 340 S HA -0.131 4.388 4.470 0.082 0.000 0.231 340 S C 1.897 176.327 174.600 -0.283 0.000 1.014 340 S CA 0.746 58.508 58.200 -0.730 0.000 0.965 340 S CB -0.567 62.063 63.200 -0.951 0.000 0.785 340 S HN 0.411 nan 8.310 nan 0.000 0.495 341 L N 0.676 121.770 121.223 -0.215 0.000 2.191 341 L HA -0.026 4.363 4.340 0.082 0.000 0.212 341 L C 2.411 179.253 176.870 -0.046 0.000 1.103 341 L CA 0.711 55.477 54.840 -0.123 0.000 0.769 341 L CB -0.590 41.341 42.059 -0.213 0.000 0.908 341 L HN 0.325 nan 8.230 nan 0.000 0.438 342 I N -0.643 119.886 120.570 -0.067 0.000 2.353 342 I HA -0.133 4.086 4.170 0.082 0.000 0.248 342 I C 0.328 176.497 176.117 0.087 0.000 1.119 342 I CA 1.210 62.503 61.300 -0.012 0.000 1.417 342 I CB -0.600 37.331 38.000 -0.115 0.000 1.078 342 I HN 0.202 nan 8.210 nan 0.000 0.421 343 D N 1.319 121.809 120.400 0.151 0.000 2.472 343 D HA 0.364 5.053 4.640 0.082 0.000 0.234 343 D C 1.149 177.575 176.300 0.210 0.000 1.088 343 D CA -0.013 54.119 54.000 0.220 0.000 0.882 343 D CB 1.895 42.882 40.800 0.313 0.000 1.037 343 D HN 0.000 nan 8.370 nan 0.000 0.520 344 A N 2.356 125.238 122.820 0.103 0.000 1.940 344 A HA -0.165 4.204 4.320 0.082 0.000 0.219 344 A C 1.060 178.631 177.584 -0.022 0.000 1.176 344 A CA 1.168 53.228 52.037 0.038 0.000 0.631 344 A CB 0.001 18.970 19.000 -0.053 0.000 0.814 344 A HN 0.388 nan 8.150 nan 0.000 0.446 345 D N -1.045 119.330 120.400 -0.042 0.000 2.359 345 D HA 0.355 5.044 4.640 0.082 0.000 0.230 345 D C -1.886 174.343 176.300 -0.119 0.000 1.118 345 D CA -2.125 51.815 54.000 -0.099 0.000 0.844 345 D CB 1.463 42.209 40.800 -0.089 0.000 1.059 345 D HN 0.112 nan 8.370 nan 0.000 0.493 346 P HA 0.033 nan 4.420 nan 0.000 0.264 346 P C 0.649 177.756 177.300 -0.321 0.000 1.259 346 P CA 0.107 62.996 63.100 -0.352 0.000 0.841 346 P CB 0.171 31.634 31.700 -0.396 0.000 1.232 347 Y N -0.292 120.057 120.300 0.082 0.000 2.509 347 Y HA -0.036 4.564 4.550 0.083 0.000 0.293 347 Y C 2.124 178.069 175.900 0.076 0.000 1.133 347 Y CA 0.349 58.547 58.100 0.163 0.000 1.283 347 Y CB -1.060 37.477 38.460 0.128 0.000 1.001 347 Y HN -0.156 nan 8.280 nan 0.000 0.555 348 L N 0.923 122.197 121.223 0.085 0.000 2.261 348 L HA -0.221 4.168 4.340 0.082 0.000 0.216 348 L C 2.234 179.073 176.870 -0.052 0.000 1.114 348 L CA 1.673 56.533 54.840 0.033 0.000 0.777 348 L CB -0.822 41.228 42.059 -0.015 0.000 0.910 348 L HN 0.344 nan 8.230 nan 0.000 0.440 349 K N -2.484 117.786 120.400 -0.215 0.000 2.459 349 K HA -0.072 4.297 4.320 0.082 0.000 0.193 349 K C -0.354 175.993 176.600 -0.421 0.000 1.030 349 K CA 0.268 56.329 56.287 -0.377 0.000 1.026 349 K CB -0.043 32.129 32.500 -0.546 0.000 0.809 349 K HN 0.073 nan 8.250 nan 0.000 0.504 350 Y N 1.431 121.736 120.300 0.008 0.000 2.387 350 Y HA 0.365 4.964 4.550 0.081 0.000 0.336 350 Y C 0.204 176.109 175.900 0.009 0.000 1.067 350 Y CA -1.376 56.724 58.100 -0.001 0.000 1.114 350 Y CB 1.223 39.703 38.460 0.033 0.000 1.208 350 Y HN -0.182 nan 8.280 nan 0.000 0.458 351 L N 4.746 126.051 121.223 0.138 0.000 2.436 351 L HA 0.177 4.566 4.340 0.082 0.000 0.265 351 L C -1.390 175.507 176.870 0.045 0.000 1.168 351 L CA -1.552 53.327 54.840 0.065 0.000 0.815 351 L CB 0.583 42.651 42.059 0.017 0.000 1.109 351 L HN 0.459 nan 8.230 nan 0.000 0.462 352 P HA -0.224 nan 4.420 nan 0.000 0.216 352 P C 1.575 178.815 177.300 -0.100 0.000 1.154 352 P CA 1.702 64.837 63.100 0.058 0.000 0.865 352 P CB 0.094 31.911 31.700 0.196 0.000 0.789 353 S N -1.677 113.739 115.700 -0.472 0.000 2.399 353 S HA -0.101 4.418 4.470 0.082 0.000 0.231 353 S C 1.939 176.531 174.600 -0.013 0.000 1.022 353 S CA 1.331 59.090 58.200 -0.734 0.000 0.983 353 S CB -1.578 60.943 63.200 -1.131 0.000 0.803 353 S HN -0.026 nan 8.310 nan 0.000 0.480 354 V N 1.966 121.830 119.914 -0.084 0.000 2.346 354 V HA 0.014 4.183 4.120 0.082 0.000 0.244 354 V C 2.433 178.435 176.094 -0.153 0.000 1.037 354 V CA 1.404 63.572 62.300 -0.220 0.000 1.029 354 V CB -0.678 30.974 31.823 -0.284 0.000 0.663 354 V HN 0.457 nan 8.190 nan 0.000 0.454 355 I N 0.877 121.403 120.570 -0.074 0.000 2.208 355 I HA -0.264 3.955 4.170 0.082 0.000 0.245 355 I C 2.699 178.820 176.117 0.007 0.000 1.097 355 I CA 1.598 62.860 61.300 -0.063 0.000 1.363 355 I CB -0.635 37.354 38.000 -0.019 0.000 1.051 355 I HN 0.290 nan 8.210 nan 0.000 0.413 356 A N 0.802 123.673 122.820 0.085 0.000 1.908 356 A HA -0.185 4.184 4.320 0.082 0.000 0.218 356 A C 2.554 180.404 177.584 0.444 0.000 1.181 356 A CA 2.007 54.168 52.037 0.206 0.000 0.627 356 A CB -0.839 18.227 19.000 0.110 0.000 0.818 356 A HN 0.446 nan 8.150 nan 0.000 0.445 357 A N -0.214 122.853 122.820 0.412 0.000 1.873 357 A HA 0.190 4.559 4.320 0.082 0.000 0.215 357 A C 2.532 180.083 177.584 -0.055 0.000 1.186 357 A CA 2.084 54.193 52.037 0.120 0.000 0.616 357 A CB -1.081 17.721 19.000 -0.330 0.000 0.823 357 A HN 1.070 nan 8.150 nan 0.000 0.442 358 A N -0.105 122.643 122.820 -0.121 0.000 1.902 358 A HA 0.138 4.507 4.320 0.082 0.000 0.217 358 A C 2.509 180.131 177.584 0.063 0.000 1.181 358 A CA 2.204 54.182 52.037 -0.097 0.000 0.623 358 A CB -1.039 17.855 19.000 -0.177 0.000 0.818 358 A HN 1.066 nan 8.150 nan 0.000 0.443 359 A N -1.319 121.560 122.820 0.097 0.000 1.902 359 A HA -0.030 4.339 4.320 0.082 0.000 0.217 359 A C 2.047 179.795 177.584 0.274 0.000 1.181 359 A CA 1.638 53.749 52.037 0.124 0.000 0.623 359 A CB -0.695 18.361 19.000 0.092 0.000 0.818 359 A HN 0.644 nan 8.150 nan 0.000 0.443 360 F N 0.217 120.340 119.950 0.288 0.000 2.102 360 F HA -0.155 4.420 4.527 0.081 0.000 0.298 360 F C 2.214 178.227 175.800 0.356 0.000 1.105 360 F CA 2.172 60.419 58.000 0.412 0.000 1.239 360 F CB -0.723 38.643 39.000 0.609 0.000 0.991 360 F HN 0.517 nan 8.300 nan 0.000 0.474 361 H N -0.398 118.815 119.070 0.240 0.000 2.321 361 H HA -0.176 4.429 4.556 0.082 0.000 0.300 361 H C 2.118 177.471 175.328 0.041 0.000 1.087 361 H CA 2.332 58.442 56.048 0.104 0.000 1.319 361 H CB -0.605 29.210 29.762 0.088 0.000 1.379 361 H HN 0.280 nan 8.280 nan 0.000 0.501 362 L N 0.543 121.780 121.223 0.024 0.000 2.042 362 L HA -0.053 4.336 4.340 0.082 0.000 0.210 362 L C 2.479 179.362 176.870 0.023 0.000 1.076 362 L CA 2.034 56.890 54.840 0.027 0.000 0.749 362 L CB -1.490 40.636 42.059 0.112 0.000 0.893 362 L HN 0.470 nan 8.230 nan 0.000 0.432 363 A N -0.951 121.867 122.820 -0.003 0.000 1.873 363 A HA -0.195 4.174 4.320 0.082 0.000 0.215 363 A C 2.252 179.783 177.584 -0.089 0.000 1.186 363 A CA 1.772 53.805 52.037 -0.007 0.000 0.616 363 A CB -0.979 18.047 19.000 0.043 0.000 0.823 363 A HN 0.438 nan 8.150 nan 0.000 0.442 364 L N -1.714 119.364 121.223 -0.241 0.000 2.042 364 L HA -0.175 4.214 4.340 0.082 0.000 0.210 364 L C 2.322 179.099 176.870 -0.155 0.000 1.076 364 L CA 2.333 57.006 54.840 -0.278 0.000 0.749 364 L CB -0.782 40.994 42.059 -0.471 0.000 0.893 364 L HN 0.535 nan 8.230 nan 0.000 0.432 365 Y N -0.195 119.915 120.300 -0.315 0.000 2.163 365 Y HA -0.221 4.378 4.550 0.081 0.000 0.288 365 Y C 2.466 178.297 175.900 -0.115 0.000 1.136 365 Y CA 2.199 60.148 58.100 -0.251 0.000 1.147 365 Y CB -0.697 37.527 38.460 -0.393 0.000 0.987 365 Y HN 0.196 nan 8.280 nan 0.000 0.509 366 T N -0.422 114.106 114.554 -0.044 0.000 2.684 366 T HA -0.194 4.205 4.350 0.082 0.000 0.267 366 T C 1.988 176.634 174.700 -0.090 0.000 1.036 366 T CA 1.990 64.073 62.100 -0.028 0.000 1.148 366 T CB -0.741 68.237 68.868 0.183 0.000 0.863 366 T HN 0.203 nan 8.240 nan 0.000 0.436 367 V N 1.387 121.257 119.914 -0.073 0.000 2.379 367 V HA -0.040 4.129 4.120 0.082 0.000 0.243 367 V C 2.736 178.769 176.094 -0.101 0.000 1.035 367 V CA 1.920 64.179 62.300 -0.068 0.000 1.035 367 V CB -0.615 31.177 31.823 -0.052 0.000 0.673 367 V HN 0.723 nan 8.190 nan 0.000 0.457 368 T N -4.011 110.469 114.554 -0.123 0.000 2.975 368 T HA 0.364 4.763 4.350 0.082 0.000 0.257 368 T C 1.550 176.172 174.700 -0.131 0.000 1.003 368 T CA 1.027 63.064 62.100 -0.105 0.000 0.932 368 T CB 0.996 69.820 68.868 -0.074 0.000 1.087 368 T HN 0.919 nan 8.240 nan 0.000 0.512 369 G N 1.383 110.047 108.800 -0.227 0.000 2.184 369 G HA2 -0.271 3.738 3.960 0.082 0.000 0.264 369 G HA3 -0.271 3.738 3.960 0.082 0.000 0.264 369 G C -0.028 174.863 174.900 -0.015 0.000 0.975 369 G CA 0.395 45.330 45.100 -0.275 0.000 0.642 369 G HN 0.708 nan 8.290 nan 0.000 0.536 370 Q N 0.023 119.828 119.800 0.008 0.000 2.316 370 Q HA 0.680 5.069 4.340 0.082 0.000 0.215 370 Q C 0.118 176.199 176.000 0.135 0.000 1.020 370 Q CA 0.139 55.986 55.803 0.072 0.000 0.970 370 Q CB 1.054 29.807 28.738 0.024 0.000 1.187 370 Q HN 0.251 nan 8.270 nan 0.000 0.546 371 S N -0.541 115.264 115.700 0.175 0.000 2.634 371 S HA 0.252 4.771 4.470 0.082 0.000 0.296 371 S C -1.379 173.444 174.600 0.371 0.000 1.104 371 S CA -0.798 57.598 58.200 0.327 0.000 0.920 371 S CB 0.782 64.201 63.200 0.365 0.000 1.111 371 S HN 0.613 nan 8.310 nan 0.000 0.493 372 W N 5.442 126.975 121.300 0.389 0.000 2.550 372 W HA -0.047 4.661 4.660 0.080 0.000 0.349 372 W C -2.534 174.067 176.519 0.137 0.000 1.013 372 W CA -0.324 57.157 57.345 0.227 0.000 1.081 372 W CB 0.053 29.577 29.460 0.107 0.000 1.103 372 W HN 0.343 nan 8.180 nan 0.000 0.575 373 P HA -0.012 nan 4.420 nan 0.000 0.277 373 P C 0.355 177.476 177.300 -0.298 0.000 1.240 373 P CA 0.145 63.142 63.100 -0.171 0.000 0.798 373 P CB 1.135 32.783 31.700 -0.087 0.000 0.979 374 E N 2.351 122.477 120.200 -0.123 0.000 2.114 374 E HA -0.251 4.148 4.350 0.082 0.000 0.199 374 E C 1.704 178.224 176.600 -0.134 0.000 1.008 374 E CA 2.571 58.914 56.400 -0.094 0.000 0.810 374 E CB -0.876 28.806 29.700 -0.031 0.000 0.739 374 E HN 0.440 nan 8.360 nan 0.000 0.456 375 S N -0.322 115.311 115.700 -0.111 0.000 2.419 375 S HA -0.126 4.393 4.470 0.082 0.000 0.233 375 S C 2.063 176.537 174.600 -0.210 0.000 1.016 375 S CA 1.210 59.383 58.200 -0.045 0.000 0.974 375 S CB -0.455 62.823 63.200 0.130 0.000 0.786 375 S HN 0.368 nan 8.310 nan 0.000 0.492 376 L N 0.808 121.698 121.223 -0.555 0.000 2.270 376 L HA 0.082 4.471 4.340 0.082 0.000 0.210 376 L C 2.515 179.064 176.870 -0.535 0.000 1.104 376 L CA 0.310 54.594 54.840 -0.927 0.000 0.804 376 L CB -0.353 40.677 42.059 -1.716 0.000 0.937 376 L HN 0.222 nan 8.230 nan 0.000 0.450 377 V N -0.501 119.209 119.914 -0.341 0.000 2.332 377 V HA -0.291 3.878 4.120 0.082 0.000 0.248 377 V C 2.550 178.616 176.094 -0.047 0.000 1.055 377 V CA 1.521 63.819 62.300 -0.003 0.000 1.038 377 V CB -0.522 31.334 31.823 0.056 0.000 0.651 377 V HN 0.474 nan 8.190 nan 0.000 0.450 378 Q N 0.115 119.860 119.800 -0.092 0.000 2.096 378 Q HA -0.244 4.145 4.340 0.082 0.000 0.204 378 Q C 2.304 178.252 176.000 -0.087 0.000 0.982 378 Q CA 1.927 57.691 55.803 -0.066 0.000 0.850 378 Q CB -0.404 28.302 28.738 -0.054 0.000 0.901 378 Q HN 0.667 nan 8.270 nan 0.000 0.422 379 K N 0.164 120.468 120.400 -0.161 0.000 2.025 379 K HA -0.107 4.262 4.320 0.082 0.000 0.207 379 K C 1.978 178.471 176.600 -0.177 0.000 1.049 379 K CA 1.788 57.949 56.287 -0.209 0.000 0.933 379 K CB 0.093 32.384 32.500 -0.348 0.000 0.714 379 K HN 0.333 nan 8.250 nan 0.000 0.438 380 T N -4.290 110.158 114.554 -0.178 0.000 3.015 380 T HA 0.213 4.612 4.350 0.082 0.000 0.250 380 T C 1.385 175.899 174.700 -0.310 0.000 1.057 380 T CA 0.635 62.599 62.100 -0.226 0.000 1.066 380 T CB 0.475 69.151 68.868 -0.320 0.000 0.959 380 T HN 0.392 nan 8.240 nan 0.000 0.488 381 G N 0.861 109.603 108.800 -0.096 0.000 2.184 381 G HA2 -0.244 3.765 3.960 0.082 0.000 0.264 381 G HA3 -0.244 3.765 3.960 0.082 0.000 0.264 381 G C -0.210 174.786 174.900 0.161 0.000 0.975 381 G CA 0.338 45.443 45.100 0.009 0.000 0.642 381 G HN 0.595 nan 8.290 nan 0.000 0.536 382 Y N 1.678 122.068 120.300 0.150 0.000 2.299 382 Y HA 0.607 5.205 4.550 0.081 0.000 0.326 382 Y C 1.177 177.176 175.900 0.165 0.000 1.164 382 Y CA -0.796 57.351 58.100 0.078 0.000 1.234 382 Y CB 1.215 39.650 38.460 -0.042 0.000 1.219 382 Y HN 0.353 nan 8.280 nan 0.000 0.497 383 T N -1.171 113.480 114.554 0.161 0.000 2.926 383 T HA 0.462 4.861 4.350 0.082 0.000 0.289 383 T C 0.970 175.578 174.700 -0.152 0.000 1.054 383 T CA -0.929 61.231 62.100 0.099 0.000 1.015 383 T CB 0.993 69.910 68.868 0.082 0.000 1.167 383 T HN 0.550 nan 8.240 nan 0.000 0.526 384 L N 0.264 121.402 121.223 -0.143 0.000 2.127 384 L HA -0.098 4.291 4.340 0.082 0.000 0.211 384 L C 3.039 179.779 176.870 -0.216 0.000 1.089 384 L CA 1.513 56.187 54.840 -0.277 0.000 0.757 384 L CB -0.436 41.486 42.059 -0.229 0.000 0.899 384 L HN 0.834 nan 8.230 nan 0.000 0.434 385 E N 0.079 120.204 120.200 -0.125 0.000 2.051 385 E HA -0.234 4.165 4.350 0.082 0.000 0.192 385 E C 2.096 178.627 176.600 -0.115 0.000 0.991 385 E CA 2.175 58.517 56.400 -0.097 0.000 0.799 385 E CB 0.048 29.718 29.700 -0.049 0.000 0.748 385 E HN 0.569 nan 8.360 nan 0.000 0.449 386 T N -1.290 113.193 114.554 -0.120 0.000 3.023 386 T HA 0.005 4.404 4.350 0.082 0.000 0.266 386 T C 2.046 176.600 174.700 -0.244 0.000 1.093 386 T CA 0.456 62.471 62.100 -0.142 0.000 1.129 386 T CB -0.211 68.601 68.868 -0.093 0.000 0.899 386 T HN 0.093 nan 8.240 nan 0.000 0.491 387 L N 0.093 121.122 121.223 -0.323 0.000 2.492 387 L HA 0.250 4.639 4.340 0.082 0.000 0.223 387 L C 2.791 179.478 176.870 -0.304 0.000 1.132 387 L CA 0.361 54.960 54.840 -0.402 0.000 0.850 387 L CB -0.414 41.309 42.059 -0.560 0.000 0.966 387 L HN 0.241 nan 8.230 nan 0.000 0.454 388 K N 1.115 121.377 120.400 -0.229 0.000 2.020 388 K HA -0.201 4.168 4.320 0.082 0.000 0.212 388 K C -0.468 176.056 176.600 -0.126 0.000 1.050 388 K CA 1.834 58.019 56.287 -0.169 0.000 0.929 388 K CB -0.752 31.673 32.500 -0.126 0.000 0.714 388 K HN 0.152 nan 8.250 nan 0.000 0.443 389 P HA -0.189 nan 4.420 nan 0.000 0.214 389 P C 1.599 178.852 177.300 -0.078 0.000 1.163 389 P CA 1.185 64.276 63.100 -0.015 0.000 0.889 389 P CB -0.132 31.616 31.700 0.080 0.000 0.790 390 C N -1.256 117.847 119.300 -0.328 0.000 2.429 390 C HA -0.077 4.432 4.460 0.082 0.000 0.277 390 C C 2.526 177.329 174.990 -0.312 0.000 1.262 390 C CA 0.468 59.034 59.018 -0.755 0.000 1.733 390 C CB -1.982 25.137 27.740 -1.035 0.000 2.010 390 C HN 0.085 nan 8.230 nan 0.000 0.483 391 L N 0.844 121.935 121.223 -0.221 0.000 2.042 391 L HA -0.060 4.329 4.340 0.082 0.000 0.210 391 L C 2.343 179.215 176.870 0.003 0.000 1.076 391 L CA 1.910 56.687 54.840 -0.105 0.000 0.749 391 L CB -0.834 41.135 42.059 -0.150 0.000 0.893 391 L HN 0.370 nan 8.230 nan 0.000 0.432 392 L N -1.122 120.097 121.223 -0.006 0.000 2.083 392 L HA -0.203 4.186 4.340 0.082 0.000 0.209 392 L C 2.227 179.150 176.870 0.088 0.000 1.083 392 L CA 1.149 56.027 54.840 0.064 0.000 0.752 392 L CB -0.772 41.304 42.059 0.029 0.000 0.899 392 L HN 0.266 nan 8.230 nan 0.000 0.433 393 D N 0.052 120.480 120.400 0.048 0.000 2.097 393 D HA -0.169 4.520 4.640 0.082 0.000 0.195 393 D C 2.114 178.533 176.300 0.197 0.000 0.989 393 D CA 1.092 55.133 54.000 0.069 0.000 0.827 393 D CB -0.078 40.711 40.800 -0.018 0.000 0.966 393 D HN 0.092 nan 8.370 nan 0.000 0.456 394 L N 0.479 121.827 121.223 0.208 0.000 2.056 394 L HA -0.152 4.237 4.340 0.082 0.000 0.207 394 L C 2.229 179.235 176.870 0.226 0.000 1.078 394 L CA 1.653 56.613 54.840 0.200 0.000 0.749 394 L CB -0.748 41.349 42.059 0.062 0.000 0.901 394 L HN 0.092 nan 8.230 nan 0.000 0.433 395 H N -0.957 118.187 119.070 0.123 0.000 2.319 395 H HA -0.166 4.438 4.556 0.081 0.000 0.299 395 H C 2.129 177.546 175.328 0.149 0.000 1.092 395 H CA 1.977 58.119 56.048 0.157 0.000 1.302 395 H CB 0.107 29.930 29.762 0.100 0.000 1.373 395 H HN 0.332 nan 8.280 nan 0.000 0.497 396 Q N -0.402 119.411 119.800 0.023 0.000 2.084 396 Q HA -0.093 4.296 4.340 0.082 0.000 0.202 396 Q C 2.423 178.450 176.000 0.044 0.000 0.978 396 Q CA 1.832 57.607 55.803 -0.047 0.000 0.844 396 Q CB -0.733 28.006 28.738 0.000 0.000 0.898 396 Q HN 0.525 nan 8.270 nan 0.000 0.426 397 T N 1.051 115.686 114.554 0.134 0.000 2.720 397 T HA -0.180 4.219 4.350 0.082 0.000 0.268 397 T C 1.569 176.366 174.700 0.163 0.000 1.037 397 T CA 1.379 63.574 62.100 0.158 0.000 1.144 397 T CB -0.420 68.559 68.868 0.186 0.000 0.864 397 T HN 0.244 nan 8.240 nan 0.000 0.444 398 Y N 1.842 122.147 120.300 0.008 0.000 2.114 398 Y HA -0.031 4.568 4.550 0.083 0.000 0.284 398 Y C 2.093 178.017 175.900 0.041 0.000 1.143 398 Y CA 0.677 58.793 58.100 0.028 0.000 1.135 398 Y CB -0.956 37.558 38.460 0.090 0.000 0.980 398 Y HN 0.167 nan 8.280 nan 0.000 0.499 399 L N -0.330 120.898 121.223 0.008 0.000 2.079 399 L HA -0.231 4.158 4.340 0.082 0.000 0.210 399 L C 2.322 179.183 176.870 -0.015 0.000 1.081 399 L CA 1.626 56.399 54.840 -0.111 0.000 0.752 399 L CB -0.387 41.544 42.059 -0.213 0.000 0.896 399 L HN 0.092 nan 8.230 nan 0.000 0.433 400 R N -0.800 119.726 120.500 0.043 0.000 2.334 400 R HA 0.160 4.549 4.340 0.082 0.000 0.216 400 R C 2.251 178.629 176.300 0.129 0.000 0.905 400 R CA 0.497 56.639 56.100 0.069 0.000 1.064 400 R CB -0.005 30.335 30.300 0.067 0.000 1.046 400 R HN 0.245 nan 8.270 nan 0.000 0.508 401 A N 2.693 125.610 122.820 0.161 0.000 1.917 401 A HA -0.115 4.254 4.320 0.082 0.000 0.219 401 A C -0.504 177.192 177.584 0.188 0.000 1.182 401 A CA 1.271 53.421 52.037 0.188 0.000 0.633 401 A CB -1.222 17.919 19.000 0.236 0.000 0.819 401 A HN 0.139 nan 8.150 nan 0.000 0.448 402 P HA -0.078 nan 4.420 nan 0.000 0.225 402 P C 0.824 178.191 177.300 0.112 0.000 1.148 402 P CA 1.153 64.329 63.100 0.128 0.000 0.779 402 P CB 0.040 31.796 31.700 0.094 0.000 0.780 403 Q N -2.918 116.950 119.800 0.112 0.000 2.319 403 Q HA 0.050 4.439 4.340 0.082 0.000 0.209 403 Q C 0.672 176.732 176.000 0.099 0.000 0.884 403 Q CA 0.001 55.854 55.803 0.084 0.000 0.938 403 Q CB -0.388 28.379 28.738 0.049 0.000 1.098 403 Q HN 0.359 nan 8.270 nan 0.000 0.517 404 H N -0.140 118.962 119.070 0.053 0.000 2.897 404 H HA 0.114 4.720 4.556 0.083 0.000 0.347 404 H C 0.918 176.276 175.328 0.050 0.000 1.068 404 H CA 0.697 56.775 56.048 0.050 0.000 1.426 404 H CB 1.240 31.036 29.762 0.057 0.000 1.410 404 H HN 0.252 nan 8.280 nan 0.000 0.597 405 A N 4.712 127.553 122.820 0.035 0.000 1.940 405 A HA -0.183 4.186 4.320 0.082 0.000 0.219 405 A C 0.947 178.671 177.584 0.232 0.000 1.176 405 A CA 1.173 53.273 52.037 0.106 0.000 0.631 405 A CB -0.058 18.951 19.000 0.015 0.000 0.814 405 A HN 0.693 nan 8.150 nan 0.000 0.446 406 Q N -0.466 119.615 119.800 0.468 0.000 2.278 406 Q HA 0.463 4.852 4.340 0.082 0.000 0.257 406 Q C 0.144 176.230 176.000 0.144 0.000 0.928 406 Q CA -0.025 55.925 55.803 0.246 0.000 0.932 406 Q CB 1.444 30.288 28.738 0.176 0.000 1.221 406 Q HN 0.355 nan 8.270 nan 0.000 0.434 407 Q N 0.490 120.359 119.800 0.116 0.000 2.140 407 Q HA 0.205 4.594 4.340 0.082 0.000 0.227 407 Q C 0.603 176.668 176.000 0.108 0.000 0.798 407 Q CA 0.085 55.954 55.803 0.110 0.000 0.987 407 Q CB 0.968 29.773 28.738 0.112 0.000 1.161 407 Q HN 0.550 nan 8.270 nan 0.000 0.480 408 S N 0.927 116.684 115.700 0.095 0.000 2.382 408 S HA -0.034 4.485 4.470 0.082 0.000 0.228 408 S C 1.934 176.610 174.600 0.125 0.000 1.027 408 S CA 0.834 59.092 58.200 0.096 0.000 0.991 408 S CB -0.001 63.248 63.200 0.082 0.000 0.823 408 S HN 0.325 nan 8.310 nan 0.000 0.469 409 I N 1.191 121.846 120.570 0.142 0.000 2.202 409 I HA -0.170 4.049 4.170 0.082 0.000 0.242 409 I C 2.662 179.025 176.117 0.411 0.000 1.091 409 I CA 1.098 62.553 61.300 0.258 0.000 1.368 409 I CB -0.320 37.764 38.000 0.139 0.000 1.058 409 I HN 0.153 nan 8.210 nan 0.000 0.410 410 R N 0.669 121.383 120.500 0.358 0.000 2.096 410 R HA -0.186 4.203 4.340 0.082 0.000 0.240 410 R C 2.270 178.665 176.300 0.159 0.000 1.139 410 R CA 1.473 57.746 56.100 0.289 0.000 0.952 410 R CB -0.357 30.084 30.300 0.237 0.000 0.854 410 R HN 0.402 nan 8.270 nan 0.000 0.436 411 E N 0.752 121.036 120.200 0.139 0.000 2.051 411 E HA -0.220 4.179 4.350 0.082 0.000 0.192 411 E C 1.870 178.521 176.600 0.085 0.000 0.991 411 E CA 1.041 57.497 56.400 0.093 0.000 0.799 411 E CB -0.207 29.540 29.700 0.079 0.000 0.748 411 E HN 0.322 nan 8.360 nan 0.000 0.449 412 K N 0.285 120.748 120.400 0.105 0.000 2.063 412 K HA -0.178 4.191 4.320 0.082 0.000 0.208 412 K C 1.600 178.184 176.600 -0.026 0.000 1.048 412 K CA 1.310 57.622 56.287 0.042 0.000 0.928 412 K CB -0.209 32.306 32.500 0.025 0.000 0.713 412 K HN 0.092 nan 8.250 nan 0.000 0.442 413 Y N 0.881 121.167 120.300 -0.023 0.000 2.502 413 Y HA 0.092 4.693 4.550 0.085 0.000 0.295 413 Y C 1.445 177.299 175.900 -0.078 0.000 1.193 413 Y CA 0.399 58.444 58.100 -0.090 0.000 1.295 413 Y CB 0.364 38.623 38.460 -0.335 0.000 1.059 413 Y HN 0.043 nan 8.280 nan 0.000 0.514 414 K N -0.110 120.322 120.400 0.054 0.000 2.296 414 K HA -0.077 4.292 4.320 0.082 0.000 0.200 414 K C 0.785 177.400 176.600 0.026 0.000 1.048 414 K CA 0.103 56.406 56.287 0.027 0.000 0.966 414 K CB 0.026 32.541 32.500 0.024 0.000 0.754 414 K HN 0.144 nan 8.250 nan 0.000 0.466 415 N N 0.912 119.633 118.700 0.036 0.000 2.479 415 N HA -0.070 4.719 4.740 0.082 0.000 0.257 415 N C 0.941 176.409 175.510 -0.070 0.000 1.232 415 N CA 0.309 53.349 53.050 -0.015 0.000 0.920 415 N CB 1.255 39.730 38.487 -0.020 0.000 1.105 415 N HN 0.069 nan 8.380 nan 0.000 0.444 416 S N 3.063 118.691 115.700 -0.121 0.000 2.399 416 S HA -0.186 4.333 4.470 0.082 0.000 0.231 416 S C 1.722 176.106 174.600 -0.361 0.000 1.022 416 S CA 1.134 59.228 58.200 -0.176 0.000 0.983 416 S CB -0.154 62.964 63.200 -0.138 0.000 0.803 416 S HN 0.744 nan 8.310 nan 0.000 0.480 417 K N 0.366 120.507 120.400 -0.431 0.000 2.127 417 K HA -0.172 4.197 4.320 0.082 0.000 0.208 417 K C 0.437 176.515 176.600 -0.870 0.000 1.047 417 K CA 1.653 57.525 56.287 -0.692 0.000 0.927 417 K CB -0.247 31.724 32.500 -0.882 0.000 0.716 417 K HN 0.613 nan 8.250 nan 0.000 0.450 418 Y N -0.354 119.770 120.300 -0.293 0.000 2.681 418 Y HA 0.194 4.790 4.550 0.077 0.000 0.267 418 Y C -0.565 175.361 175.900 0.044 0.000 1.166 418 Y CA -0.350 57.683 58.100 -0.112 0.000 1.209 418 Y CB -0.195 38.149 38.460 -0.194 0.000 1.161 418 Y HN 0.204 nan 8.280 nan 0.000 0.534 419 H N -1.627 117.481 119.070 0.064 0.000 2.861 419 H HA -0.176 4.430 4.556 0.083 0.000 0.289 419 H C 1.716 177.074 175.328 0.049 0.000 1.176 419 H CA 0.652 56.726 56.048 0.044 0.000 1.146 419 H CB -1.562 28.229 29.762 0.047 0.000 1.330 419 H HN 0.561 nan 8.280 nan 0.000 0.379 420 G N -0.196 108.667 108.800 0.106 0.000 2.321 420 G HA2 -0.331 3.678 3.960 0.082 0.000 0.287 420 G HA3 -0.331 3.678 3.960 0.082 0.000 0.287 420 G C 1.256 176.184 174.900 0.047 0.000 1.018 420 G CA 1.184 46.322 45.100 0.065 0.000 0.855 420 G HN 1.171 nan 8.290 nan 0.000 0.507 421 V N -1.725 118.235 119.914 0.076 0.000 2.720 421 V HA -0.088 4.081 4.120 0.082 0.000 0.256 421 V C 2.691 178.668 176.094 -0.195 0.000 1.082 421 V CA 2.484 64.784 62.300 0.001 0.000 1.101 421 V CB -0.608 31.257 31.823 0.070 0.000 0.693 421 V HN 1.197 nan 8.190 nan 0.000 0.479 422 S N 0.475 115.938 115.700 -0.396 0.000 2.507 422 S HA 0.064 4.583 4.470 0.082 0.000 0.235 422 S C 1.661 176.181 174.600 -0.133 0.000 0.988 422 S CA 1.380 59.231 58.200 -0.581 0.000 0.944 422 S CB -0.720 62.106 63.200 -0.623 0.000 0.762 422 S HN 0.642 nan 8.310 nan 0.000 0.526 423 L N 0.373 121.563 121.223 -0.056 0.000 2.509 423 L HA 0.343 4.732 4.340 0.082 0.000 0.222 423 L C 0.664 177.552 176.870 0.031 0.000 1.123 423 L CA -0.064 54.779 54.840 0.005 0.000 0.856 423 L CB -0.343 41.721 42.059 0.007 0.000 0.985 423 L HN 0.244 nan 8.230 nan 0.000 0.456 424 L N 0.542 121.796 121.223 0.051 0.000 2.461 424 L HA 0.004 4.393 4.340 0.082 0.000 0.272 424 L C 0.174 177.095 176.870 0.085 0.000 1.197 424 L CA 0.150 55.037 54.840 0.079 0.000 0.836 424 L CB 0.145 42.274 42.059 0.117 0.000 1.105 424 L HN 0.186 nan 8.230 nan 0.000 0.477 425 N N 3.293 122.012 118.700 0.033 0.000 2.458 425 N HA 0.217 5.006 4.740 0.082 0.000 0.270 425 N C -2.316 173.135 175.510 -0.098 0.000 1.102 425 N CA -1.217 51.814 53.050 -0.031 0.000 0.967 425 N CB 0.584 39.053 38.487 -0.028 0.000 1.078 425 N HN 0.409 nan 8.380 nan 0.000 0.471 426 P HA 0.112 nan 4.420 nan 0.000 0.269 426 P C -2.588 174.626 177.300 -0.143 0.000 1.215 426 P CA -0.956 61.797 63.100 -0.578 0.000 0.780 426 P CB -0.062 30.991 31.700 -1.079 0.000 0.898 427 P HA 0.087 nan 4.420 nan 0.000 0.275 427 P C 0.852 178.266 177.300 0.190 0.000 1.228 427 P CA -0.126 63.039 63.100 0.108 0.000 0.786 427 P CB 0.811 32.629 31.700 0.197 0.000 0.927 428 E N 1.161 121.440 120.200 0.133 0.000 2.072 428 E HA -0.055 4.344 4.350 0.082 0.000 0.191 428 E C 0.187 176.928 176.600 0.234 0.000 0.985 428 E CA 0.747 57.230 56.400 0.139 0.000 0.801 428 E CB -0.380 29.365 29.700 0.075 0.000 0.750 428 E HN 0.555 nan 8.360 nan 0.000 0.452 429 T N -2.428 112.239 114.554 0.188 0.000 2.896 429 T HA 0.471 4.870 4.350 0.082 0.000 0.297 429 T C 0.562 175.273 174.700 0.019 0.000 1.108 429 T CA -0.897 61.282 62.100 0.131 0.000 1.004 429 T CB 1.566 70.491 68.868 0.094 0.000 1.159 429 T HN 0.076 nan 8.240 nan 0.000 0.499 430 L N 0.338 121.467 121.223 -0.156 0.000 2.477 430 L HA 0.289 4.678 4.340 0.082 0.000 0.220 430 L C 0.503 177.198 176.870 -0.291 0.000 1.106 430 L CA -0.157 54.479 54.840 -0.340 0.000 0.851 430 L CB -0.720 41.120 42.059 -0.366 0.000 0.994 430 L HN 0.854 nan 8.230 nan 0.000 0.462 431 N N 0.184 118.821 118.700 -0.105 0.000 2.705 431 N HA -0.155 4.634 4.740 0.082 0.000 0.255 431 N C -0.020 175.436 175.510 -0.090 0.000 1.008 431 N CA 0.349 53.367 53.050 -0.054 0.000 0.742 431 N CB -1.242 37.256 38.487 0.018 0.000 0.906 431 N HN 0.269 nan 8.380 nan 0.000 0.541 432 V N 0.000 119.850 119.914 -0.106 0.000 2.409 432 V HA 0.000 4.169 4.120 0.082 0.000 0.244 432 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 432 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556