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 3bhv_1_D 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 0.000 174.599 174.600 -0.002 0.000 1.055 171 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 171 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 172 V N 2.553 122.474 119.914 0.012 0.000 2.759 172 V HA -0.048 4.071 4.120 -0.001 0.000 0.256 172 V C 1.393 177.508 176.094 0.035 0.000 1.080 172 V CA 2.495 64.813 62.300 0.030 0.000 1.101 172 V CB -0.709 31.135 31.823 0.036 0.000 0.698 172 V HN 0.665 nan 8.190 nan 0.000 0.477 173 N N 0.854 119.568 118.700 0.022 0.000 2.585 173 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 173 N C 0.959 176.485 175.510 0.027 0.000 1.102 173 N CA 1.104 54.168 53.050 0.023 0.000 0.920 173 N CB 0.005 38.503 38.487 0.018 0.000 0.963 173 N HN 0.855 nan 8.380 nan 0.000 0.447 174 E N -0.510 119.702 120.200 0.020 0.000 3.029 174 E HA 0.133 4.482 4.350 -0.001 0.000 0.196 174 E C -0.997 175.596 176.600 -0.010 0.000 0.973 174 E CA -0.267 56.137 56.400 0.007 0.000 1.242 174 E CB 0.386 30.078 29.700 -0.013 0.000 1.056 174 E HN -0.052 nan 8.360 nan 0.000 0.469 175 V N 0.835 120.782 119.914 0.055 0.000 2.380 175 V HA 0.255 4.375 4.120 -0.001 0.000 0.272 175 V C -1.826 174.344 176.094 0.128 0.000 1.011 175 V CA -1.797 60.572 62.300 0.114 0.000 0.826 175 V CB 0.842 32.786 31.823 0.203 0.000 1.040 175 V HN -0.033 nan 8.190 nan 0.000 0.441 176 P HA -0.222 nan 4.420 nan 0.000 0.219 176 P C 0.797 178.143 177.300 0.077 0.000 1.161 176 P CA 1.770 64.864 63.100 -0.010 0.000 0.909 176 P CB 0.369 32.049 31.700 -0.034 0.000 0.793 177 D N -3.236 117.124 120.400 -0.068 0.000 2.363 177 D HA -0.042 4.597 4.640 -0.001 0.000 0.226 177 D C 0.868 176.838 176.300 -0.551 0.000 1.020 177 D CA 0.753 54.542 54.000 -0.352 0.000 0.892 177 D CB -0.259 40.178 40.800 -0.606 0.000 0.900 177 D HN 0.353 nan 8.370 nan 0.000 0.531 178 Y N -1.783 118.598 120.300 0.135 0.000 2.476 178 Y HA 0.056 4.605 4.550 -0.001 0.000 0.261 178 Y C 1.987 177.955 175.900 0.113 0.000 1.077 178 Y CA -0.377 57.779 58.100 0.093 0.000 1.240 178 Y CB -0.250 38.246 38.460 0.061 0.000 1.317 178 Y HN 0.122 nan 8.280 nan 0.000 0.540 179 H N 0.911 120.077 119.070 0.160 0.000 2.390 179 H HA -0.191 4.365 4.556 -0.001 0.000 0.298 179 H C 1.604 177.028 175.328 0.160 0.000 1.106 179 H CA 2.004 58.138 56.048 0.142 0.000 1.297 179 H CB -0.224 29.602 29.762 0.105 0.000 1.375 179 H HN 0.562 nan 8.280 nan 0.000 0.509 180 E N 0.735 120.661 120.200 -0.457 0.000 2.072 180 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 180 E C 1.562 178.169 176.600 0.013 0.000 0.982 180 E CA 0.898 57.134 56.400 -0.272 0.000 0.803 180 E CB 0.132 29.634 29.700 -0.331 0.000 0.755 180 E HN 0.341 nan 8.360 nan 0.000 0.453 181 D N 0.638 121.066 120.400 0.048 0.000 2.104 181 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 181 D C 2.030 178.430 176.300 0.168 0.000 0.994 181 D CA 1.039 55.108 54.000 0.115 0.000 0.830 181 D CB -0.172 40.716 40.800 0.146 0.000 0.959 181 D HN 0.285 nan 8.370 nan 0.000 0.452 182 I N -0.092 120.587 120.570 0.181 0.000 2.179 182 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 182 I C 2.346 178.583 176.117 0.200 0.000 1.088 182 I CA 1.113 62.530 61.300 0.195 0.000 1.357 182 I CB -0.243 37.852 38.000 0.159 0.000 1.051 182 I HN 0.096 nan 8.210 nan 0.000 0.409 183 H N 0.679 119.818 119.070 0.115 0.000 2.290 183 H HA -0.192 4.363 4.556 -0.001 0.000 0.298 183 H C 2.250 177.691 175.328 0.189 0.000 1.087 183 H CA 2.550 58.690 56.048 0.153 0.000 1.291 183 H CB -0.186 29.665 29.762 0.149 0.000 1.369 183 H HN 0.133 nan 8.280 nan 0.000 0.492 184 T N -0.079 114.613 114.554 0.230 0.000 2.684 184 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 184 T C 1.585 176.368 174.700 0.139 0.000 1.036 184 T CA 1.583 63.782 62.100 0.164 0.000 1.148 184 T CB -0.732 68.236 68.868 0.167 0.000 0.863 184 T HN 0.419 nan 8.240 nan 0.000 0.436 185 Y N 1.762 122.087 120.300 0.042 0.000 2.128 185 Y HA -0.081 4.468 4.550 -0.001 0.000 0.284 185 Y C 2.013 177.928 175.900 0.026 0.000 1.154 185 Y CA 0.998 59.117 58.100 0.031 0.000 1.149 185 Y CB -0.666 37.810 38.460 0.028 0.000 0.976 185 Y HN 0.156 nan 8.280 nan 0.000 0.505 186 L N -0.508 120.658 121.223 -0.096 0.000 2.093 186 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 186 L C 2.636 179.538 176.870 0.053 0.000 1.085 186 L CA 1.032 55.777 54.840 -0.158 0.000 0.755 186 L CB -0.498 41.399 42.059 -0.271 0.000 0.904 186 L HN 0.074 nan 8.230 nan 0.000 0.435 187 R N 0.190 120.722 120.500 0.053 0.000 2.096 187 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 187 R C 2.056 178.355 176.300 -0.002 0.000 1.127 187 R CA 1.331 57.446 56.100 0.024 0.000 0.968 187 R CB -0.374 29.874 30.300 -0.086 0.000 0.861 187 R HN 0.527 nan 8.270 nan 0.000 0.440 188 E N -0.044 120.135 120.200 -0.036 0.000 2.072 188 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 188 E C 1.648 178.191 176.600 -0.094 0.000 0.982 188 E CA 0.801 57.175 56.400 -0.043 0.000 0.803 188 E CB 0.152 29.848 29.700 -0.007 0.000 0.755 188 E HN 0.034 nan 8.360 nan 0.000 0.453 189 M N 1.305 120.777 119.600 -0.212 0.000 2.254 189 M HA -0.095 4.384 4.480 -0.001 0.000 0.265 189 M C 2.106 178.359 176.300 -0.078 0.000 1.066 189 M CA 1.508 56.677 55.300 -0.218 0.000 1.123 189 M CB -0.884 31.462 32.600 -0.423 0.000 1.388 189 M HN 0.269 nan 8.290 nan 0.000 0.425 190 E N -0.098 120.096 120.200 -0.010 0.000 2.153 190 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 190 E C 1.834 178.452 176.600 0.031 0.000 0.988 190 E CA 1.482 57.914 56.400 0.054 0.000 0.811 190 E CB -0.681 29.104 29.700 0.142 0.000 0.746 190 E HN 0.252 nan 8.360 nan 0.000 0.466 191 V N 1.517 121.439 119.914 0.014 0.000 2.358 191 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 191 V C 2.274 178.373 176.094 0.008 0.000 1.047 191 V CA 2.180 64.488 62.300 0.013 0.000 1.035 191 V CB -0.449 31.382 31.823 0.012 0.000 0.658 191 V HN 0.252 nan 8.190 nan 0.000 0.452 192 K N -0.772 119.626 120.400 -0.004 0.000 2.155 192 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 192 K C 1.878 178.479 176.600 0.001 0.000 1.052 192 K CA 1.515 57.800 56.287 -0.003 0.000 0.948 192 K CB -0.261 32.232 32.500 -0.012 0.000 0.728 192 K HN 0.447 nan 8.250 nan 0.000 0.448 193 C N 1.280 120.582 119.300 0.004 0.000 2.697 193 C HA 0.130 4.589 4.460 -0.001 0.000 0.267 193 C C 0.910 175.919 174.990 0.032 0.000 1.278 193 C CA -0.790 58.238 59.018 0.016 0.000 1.708 193 C CB -0.885 26.866 27.740 0.018 0.000 1.860 193 C HN 0.293 nan 8.230 nan 0.000 0.589 194 K N 2.974 123.393 120.400 0.032 0.000 2.416 194 K HA 0.125 4.444 4.320 -0.001 0.000 0.283 194 K C -1.969 174.656 176.600 0.042 0.000 1.037 194 K CA -0.761 55.551 56.287 0.042 0.000 0.995 194 K CB 0.548 33.070 32.500 0.036 0.000 0.938 194 K HN 0.177 nan 8.250 nan 0.000 0.475 195 P HA -0.022 nan 4.420 nan 0.000 0.272 195 P C -1.239 176.115 177.300 0.091 0.000 1.240 195 P CA -0.216 62.924 63.100 0.066 0.000 0.791 195 P CB 0.455 32.223 31.700 0.113 0.000 0.978 196 K N 1.099 121.562 120.400 0.106 0.000 2.402 196 K HA 0.079 4.398 4.320 -0.001 0.000 0.285 196 K C 0.950 177.653 176.600 0.172 0.000 1.054 196 K CA -0.319 56.040 56.287 0.120 0.000 1.001 196 K CB -0.019 32.541 32.500 0.100 0.000 0.946 196 K HN 0.056 nan 8.250 nan 0.000 0.473 197 V N 4.037 123.991 119.914 0.067 0.000 2.317 197 V HA -0.226 3.893 4.120 -0.001 0.000 0.251 197 V C 1.545 177.616 176.094 -0.038 0.000 1.065 197 V CA 2.324 64.625 62.300 0.002 0.000 1.049 197 V CB -0.423 31.372 31.823 -0.046 0.000 0.651 197 V HN 1.016 nan 8.190 nan 0.000 0.450 198 G N -1.774 107.018 108.800 -0.013 0.000 4.291 198 G HA2 0.207 4.167 3.960 -0.001 0.000 0.304 198 G HA3 0.207 4.167 3.960 -0.001 0.000 0.304 198 G C 0.600 175.489 174.900 -0.017 0.000 1.264 198 G CA 0.188 45.256 45.100 -0.053 0.000 1.039 198 G HN 0.621 nan 8.290 nan 0.000 0.578 199 Y N -1.190 119.099 120.300 -0.019 0.000 2.286 199 Y HA 0.135 4.685 4.550 -0.001 0.000 0.293 199 Y C 2.226 178.121 175.900 -0.009 0.000 1.124 199 Y CA 0.843 58.935 58.100 -0.014 0.000 1.178 199 Y CB -0.202 38.252 38.460 -0.009 0.000 1.010 199 Y HN 0.199 nan 8.280 nan 0.000 0.536 200 M N 1.341 120.707 119.600 -0.391 0.000 2.358 200 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 200 M C 1.568 177.827 176.300 -0.068 0.000 1.064 200 M CA 1.541 56.713 55.300 -0.212 0.000 1.093 200 M CB -0.445 31.951 32.600 -0.339 0.000 1.401 200 M HN 0.248 nan 8.290 nan 0.000 0.440 201 K N -0.876 119.482 120.400 -0.070 0.000 2.283 201 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 201 K C 1.175 177.773 176.600 -0.004 0.000 1.048 201 K CA 0.702 56.968 56.287 -0.036 0.000 0.948 201 K CB 0.122 32.597 32.500 -0.043 0.000 0.742 201 K HN 0.017 nan 8.250 nan 0.000 0.458 202 K N 0.434 120.849 120.400 0.024 0.000 2.373 202 K HA 0.131 4.450 4.320 -0.001 0.000 0.202 202 K C -0.205 176.424 176.600 0.048 0.000 1.025 202 K CA 0.257 56.563 56.287 0.033 0.000 1.115 202 K CB 0.785 33.307 32.500 0.036 0.000 0.858 202 K HN 0.053 nan 8.250 nan 0.000 0.525 203 Q N 1.055 120.895 119.800 0.066 0.000 2.377 203 Q HA 0.175 4.515 4.340 -0.001 0.000 0.249 203 Q C -1.876 174.148 176.000 0.040 0.000 1.005 203 Q CA -1.624 54.221 55.803 0.071 0.000 0.912 203 Q CB 1.303 30.114 28.738 0.122 0.000 1.223 203 Q HN -0.055 nan 8.270 nan 0.000 0.459 204 P HA -0.076 nan 4.420 nan 0.000 0.221 204 P C 0.476 177.788 177.300 0.021 0.000 1.150 204 P CA 0.959 64.071 63.100 0.019 0.000 0.800 204 P CB 0.527 32.235 31.700 0.014 0.000 0.787 205 D N -1.243 119.175 120.400 0.030 0.000 2.423 205 D HA 0.118 4.757 4.640 -0.001 0.000 0.208 205 D C 0.673 176.994 176.300 0.035 0.000 1.068 205 D CA 0.012 54.029 54.000 0.030 0.000 0.860 205 D CB 0.330 41.149 40.800 0.032 0.000 0.992 205 D HN 0.144 nan 8.370 nan 0.000 0.504 206 I N -1.902 118.695 120.570 0.046 0.000 2.892 206 I HA 0.654 4.823 4.170 -0.001 0.000 0.306 206 I C -0.519 175.622 176.117 0.040 0.000 1.078 206 I CA -0.797 60.534 61.300 0.053 0.000 1.032 206 I CB 2.253 40.303 38.000 0.082 0.000 1.229 206 I HN -0.184 nan 8.210 nan 0.000 0.435 207 T N -0.988 113.586 114.554 0.033 0.000 2.887 207 T HA 0.380 4.730 4.350 -0.001 0.000 0.292 207 T C 0.430 175.135 174.700 0.009 0.000 1.087 207 T CA -0.797 61.308 62.100 0.008 0.000 1.009 207 T CB 1.516 70.385 68.868 0.003 0.000 1.203 207 T HN 0.624 nan 8.240 nan 0.000 0.518 208 N N 0.785 119.472 118.700 -0.021 0.000 2.149 208 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 208 N C 2.021 177.547 175.510 0.027 0.000 1.019 208 N CA 1.596 54.638 53.050 -0.015 0.000 0.857 208 N CB -0.647 37.815 38.487 -0.042 0.000 0.997 208 N HN 0.680 nan 8.380 nan 0.000 0.426 209 S N 0.502 116.216 115.700 0.023 0.000 2.368 209 S HA -0.049 4.421 4.470 -0.001 0.000 0.225 209 S C 1.939 176.572 174.600 0.056 0.000 1.030 209 S CA 0.890 59.114 58.200 0.039 0.000 0.999 209 S CB -0.053 63.159 63.200 0.021 0.000 0.844 209 S HN 0.221 nan 8.310 nan 0.000 0.459 210 M N 0.575 120.204 119.600 0.049 0.000 2.175 210 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 210 M C 2.526 178.873 176.300 0.079 0.000 1.063 210 M CA 1.477 56.811 55.300 0.057 0.000 1.119 210 M CB -0.366 32.264 32.600 0.051 0.000 1.377 210 M HN 0.325 nan 8.290 nan 0.000 0.415 211 R N 0.654 121.207 120.500 0.088 0.000 2.081 211 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 211 R C 2.153 178.520 176.300 0.112 0.000 1.131 211 R CA 1.646 57.813 56.100 0.111 0.000 0.960 211 R CB -0.254 30.115 30.300 0.115 0.000 0.856 211 R HN 0.358 nan 8.270 nan 0.000 0.436 212 A N 1.271 124.154 122.820 0.106 0.000 1.877 212 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 212 A C 2.167 179.825 177.584 0.124 0.000 1.186 212 A CA 1.513 53.622 52.037 0.120 0.000 0.620 212 A CB -0.545 18.552 19.000 0.162 0.000 0.822 212 A HN 0.366 nan 8.150 nan 0.000 0.443 213 I N -0.863 119.778 120.570 0.118 0.000 2.151 213 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 213 I C 2.466 178.682 176.117 0.166 0.000 1.080 213 I CA 1.520 62.893 61.300 0.121 0.000 1.339 213 I CB -0.352 37.696 38.000 0.081 0.000 1.039 213 I HN 0.416 nan 8.210 nan 0.000 0.409 214 L N 0.413 121.732 121.223 0.159 0.000 2.017 214 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 214 L C 2.364 179.401 176.870 0.278 0.000 1.073 214 L CA 1.802 56.782 54.840 0.232 0.000 0.745 214 L CB -0.427 41.741 42.059 0.181 0.000 0.894 214 L HN -0.018 nan 8.230 nan 0.000 0.432 215 V N -0.369 119.648 119.914 0.173 0.000 2.358 215 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 215 V C 2.263 178.416 176.094 0.099 0.000 1.047 215 V CA 1.870 64.236 62.300 0.111 0.000 1.035 215 V CB -0.758 31.097 31.823 0.054 0.000 0.658 215 V HN 0.551 nan 8.190 nan 0.000 0.452 216 D N -1.141 119.329 120.400 0.116 0.000 2.123 216 D HA -0.277 4.362 4.640 -0.001 0.000 0.196 216 D C 1.883 178.281 176.300 0.163 0.000 0.992 216 D CA 1.587 55.652 54.000 0.107 0.000 0.833 216 D CB -0.187 40.678 40.800 0.108 0.000 0.954 216 D HN 0.559 nan 8.370 nan 0.000 0.455 217 W N 0.811 122.139 121.300 0.046 0.000 2.363 217 W HA -0.076 4.583 4.660 -0.001 0.000 0.296 217 W C 1.607 178.169 176.519 0.071 0.000 1.212 217 W CA 1.109 58.489 57.345 0.057 0.000 1.260 217 W CB -0.371 29.126 29.460 0.062 0.000 1.131 217 W HN 0.029 nan 8.180 nan 0.000 0.530 218 L N -0.157 121.038 121.223 -0.048 0.000 2.093 218 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 218 L C 2.314 179.089 176.870 -0.159 0.000 1.085 218 L CA 1.139 55.843 54.840 -0.227 0.000 0.755 218 L CB -1.237 40.794 42.059 -0.046 0.000 0.904 218 L HN -0.147 nan 8.230 nan 0.000 0.435 219 V N -0.049 119.825 119.914 -0.067 0.000 2.252 219 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 219 V C 2.411 178.473 176.094 -0.053 0.000 1.056 219 V CA 1.998 64.278 62.300 -0.033 0.000 1.022 219 V CB -0.592 31.237 31.823 0.009 0.000 0.641 219 V HN 0.481 nan 8.190 nan 0.000 0.445 220 E N -0.114 120.040 120.200 -0.077 0.000 2.085 220 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 220 E C 2.277 178.790 176.600 -0.145 0.000 0.994 220 E CA 1.659 58.009 56.400 -0.083 0.000 0.801 220 E CB -0.301 29.370 29.700 -0.048 0.000 0.743 220 E HN 0.488 nan 8.360 nan 0.000 0.453 221 V N 0.905 120.645 119.914 -0.289 0.000 2.295 221 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 221 V C 2.407 178.485 176.094 -0.026 0.000 1.049 221 V CA 2.050 64.212 62.300 -0.230 0.000 1.024 221 V CB -1.004 30.525 31.823 -0.491 0.000 0.648 221 V HN 0.411 nan 8.190 nan 0.000 0.447 222 G N -0.736 108.041 108.800 -0.039 0.000 2.432 222 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.219 222 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.219 222 G C 1.509 176.433 174.900 0.040 0.000 1.135 222 G CA 0.616 45.737 45.100 0.035 0.000 0.767 222 G HN 0.472 nan 8.290 nan 0.000 0.550 223 E N 0.387 120.588 120.200 0.002 0.000 2.072 223 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 223 E C 2.357 178.923 176.600 -0.057 0.000 0.982 223 E CA 1.132 57.530 56.400 -0.004 0.000 0.803 223 E CB -0.194 29.506 29.700 -0.001 0.000 0.755 223 E HN 0.571 nan 8.360 nan 0.000 0.453 224 E N 0.049 120.176 120.200 -0.123 0.000 2.110 224 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 224 E C 1.009 177.346 176.600 -0.439 0.000 0.988 224 E CA 1.194 57.415 56.400 -0.297 0.000 0.804 224 E CB -0.227 29.238 29.700 -0.393 0.000 0.745 224 E HN 0.272 nan 8.360 nan 0.000 0.458 225 Y N 0.468 120.727 120.300 -0.069 0.000 2.485 225 Y HA 0.343 4.893 4.550 -0.001 0.000 0.260 225 Y C -0.180 175.702 175.900 -0.030 0.000 1.173 225 Y CA -0.048 58.010 58.100 -0.069 0.000 1.252 225 Y CB 0.214 38.598 38.460 -0.127 0.000 1.123 225 Y HN -0.134 nan 8.280 nan 0.000 0.524 226 K N 0.826 121.263 120.400 0.061 0.000 3.278 226 K HA -0.210 4.109 4.320 -0.001 0.000 0.270 226 K C -0.678 175.979 176.600 0.095 0.000 0.955 226 K CA 0.234 56.556 56.287 0.058 0.000 0.723 226 K CB -1.897 30.619 32.500 0.027 0.000 1.382 226 K HN 0.376 nan 8.250 nan 0.000 0.461 227 L N 1.095 122.385 121.223 0.112 0.000 2.439 227 L HA 0.146 4.485 4.340 -0.001 0.000 0.261 227 L C 1.289 178.228 176.870 0.116 0.000 1.153 227 L CA -0.830 54.082 54.840 0.119 0.000 0.808 227 L CB 0.518 42.652 42.059 0.124 0.000 1.126 227 L HN 0.158 nan 8.230 nan 0.000 0.460 228 Q N 1.316 121.184 119.800 0.114 0.000 2.395 228 Q HA -0.013 4.326 4.340 -0.001 0.000 0.271 228 Q C 0.619 176.698 176.000 0.132 0.000 1.026 228 Q CA 0.065 55.938 55.803 0.117 0.000 0.900 228 Q CB 0.399 29.196 28.738 0.098 0.000 1.266 228 Q HN 0.466 nan 8.270 nan 0.000 0.430 229 N N 1.807 120.600 118.700 0.156 0.000 2.166 229 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 229 N C 1.430 177.071 175.510 0.218 0.000 1.019 229 N CA 1.078 54.247 53.050 0.197 0.000 0.856 229 N CB 0.059 38.679 38.487 0.222 0.000 0.993 229 N HN 0.564 nan 8.380 nan 0.000 0.426 230 E N 0.637 120.906 120.200 0.115 0.000 2.097 230 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 230 E C 1.533 178.193 176.600 0.101 0.000 1.000 230 E CA 1.647 58.088 56.400 0.067 0.000 0.804 230 E CB -0.495 29.228 29.700 0.038 0.000 0.740 230 E HN 0.259 nan 8.360 nan 0.000 0.454 231 T N 1.634 116.248 114.554 0.101 0.000 2.720 231 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 231 T C 1.745 176.461 174.700 0.026 0.000 1.037 231 T CA 1.216 63.361 62.100 0.075 0.000 1.144 231 T CB -0.387 68.542 68.868 0.102 0.000 0.864 231 T HN 0.191 nan 8.240 nan 0.000 0.444 232 L N 0.254 121.515 121.223 0.063 0.000 1.989 232 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 232 L C 2.431 179.267 176.870 -0.057 0.000 1.071 232 L CA 2.151 56.996 54.840 0.008 0.000 0.749 232 L CB -0.556 41.521 42.059 0.031 0.000 0.890 232 L HN 0.357 nan 8.230 nan 0.000 0.431 233 H N -0.275 118.755 119.070 -0.066 0.000 2.321 233 H HA -0.163 4.393 4.556 -0.001 0.000 0.300 233 H C 2.287 177.508 175.328 -0.179 0.000 1.087 233 H CA 1.912 57.908 56.048 -0.087 0.000 1.319 233 H CB -0.239 29.490 29.762 -0.054 0.000 1.379 233 H HN 0.264 nan 8.280 nan 0.000 0.501 234 L N -0.320 120.825 121.223 -0.130 0.000 2.012 234 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 234 L C 2.729 179.059 176.870 -0.899 0.000 1.073 234 L CA 1.075 55.613 54.840 -0.505 0.000 0.748 234 L CB -0.614 41.172 42.059 -0.456 0.000 0.891 234 L HN 0.360 nan 8.230 nan 0.000 0.431 235 A N -0.344 122.156 122.820 -0.533 0.000 1.908 235 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 235 A C 2.305 179.753 177.584 -0.226 0.000 1.181 235 A CA 2.000 53.814 52.037 -0.371 0.000 0.627 235 A CB -0.869 18.047 19.000 -0.139 0.000 0.818 235 A HN 0.229 nan 8.150 nan 0.000 0.445 236 V N 1.291 121.102 119.914 -0.171 0.000 2.343 236 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 236 V C 2.517 178.588 176.094 -0.039 0.000 1.051 236 V CA 2.076 64.331 62.300 -0.074 0.000 1.036 236 V CB -1.055 30.716 31.823 -0.086 0.000 0.654 236 V HN 0.795 nan 8.190 nan 0.000 0.451 237 N N -0.124 118.519 118.700 -0.095 0.000 2.104 237 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 237 N C 1.984 177.560 175.510 0.109 0.000 1.024 237 N CA 1.877 54.922 53.050 -0.008 0.000 0.853 237 N CB -0.176 38.291 38.487 -0.033 0.000 1.008 237 N HN 0.492 nan 8.380 nan 0.000 0.424 238 Y N 1.448 121.732 120.300 -0.027 0.000 2.181 238 Y HA -0.033 4.516 4.550 -0.001 0.000 0.288 238 Y C 2.531 178.427 175.900 -0.007 0.000 1.146 238 Y CA 0.268 58.345 58.100 -0.039 0.000 1.164 238 Y CB -0.916 37.496 38.460 -0.081 0.000 0.982 238 Y HN 0.039 nan 8.280 nan 0.000 0.515 239 I N 0.089 120.745 120.570 0.143 0.000 2.127 239 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 239 I C 2.054 178.212 176.117 0.069 0.000 1.075 239 I CA 1.770 63.129 61.300 0.097 0.000 1.334 239 I CB -0.404 37.643 38.000 0.078 0.000 1.040 239 I HN 0.104 nan 8.210 nan 0.000 0.405 240 D N 0.595 121.025 120.400 0.050 0.000 2.144 240 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 240 D C 2.378 178.552 176.300 -0.210 0.000 0.984 240 D CA 1.219 55.195 54.000 -0.041 0.000 0.834 240 D CB -0.207 40.681 40.800 0.146 0.000 0.955 240 D HN 0.296 nan 8.370 nan 0.000 0.465 241 R N -0.572 119.902 120.500 -0.044 0.000 2.092 241 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 241 R C 2.218 178.471 176.300 -0.079 0.000 1.119 241 R CA 0.498 56.565 56.100 -0.055 0.000 0.970 241 R CB -0.365 29.948 30.300 0.022 0.000 0.864 241 R HN 0.146 nan 8.270 nan 0.000 0.440 242 F N 1.295 121.156 119.950 -0.149 0.000 2.102 242 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 242 F C 1.721 177.400 175.800 -0.202 0.000 1.105 242 F CA 1.475 59.388 58.000 -0.145 0.000 1.239 242 F CB -0.053 38.887 39.000 -0.101 0.000 0.991 242 F HN -0.101 nan 8.300 nan 0.000 0.474 243 L N -0.749 120.378 121.223 -0.159 0.000 2.376 243 L HA -0.131 4.209 4.340 -0.001 0.000 0.219 243 L C 2.183 178.708 176.870 -0.574 0.000 1.133 243 L CA 0.749 55.382 54.840 -0.345 0.000 0.816 243 L CB -0.709 41.145 42.059 -0.342 0.000 0.933 243 L HN 0.067 nan 8.230 nan 0.000 0.449 244 S N -0.585 114.748 115.700 -0.611 0.000 2.481 244 S HA -0.078 4.392 4.470 -0.001 0.000 0.231 244 S C 1.899 176.377 174.600 -0.203 0.000 0.996 244 S CA 1.255 59.245 58.200 -0.349 0.000 0.942 244 S CB 0.049 63.112 63.200 -0.227 0.000 0.768 244 S HN 0.624 nan 8.310 nan 0.000 0.520 245 S N -0.732 114.807 115.700 -0.268 0.000 2.604 245 S HA 0.398 4.868 4.470 -0.001 0.000 0.235 245 S C 0.235 174.658 174.600 -0.294 0.000 1.043 245 S CA -0.433 57.623 58.200 -0.239 0.000 0.997 245 S CB 0.254 63.324 63.200 -0.217 0.000 0.956 245 S HN 0.120 nan 8.310 nan 0.000 0.535 246 M N 2.366 121.719 119.600 -0.411 0.000 2.253 246 M HA 0.504 4.983 4.480 -0.001 0.000 0.314 246 M C -0.853 175.324 176.300 -0.204 0.000 1.019 246 M CA -0.296 54.764 55.300 -0.399 0.000 0.932 246 M CB 1.453 33.562 32.600 -0.818 0.000 1.606 246 M HN -0.039 nan 8.290 nan 0.000 0.430 247 S N 2.176 117.814 115.700 -0.104 0.000 2.531 247 S HA 0.515 4.984 4.470 -0.001 0.000 0.279 247 S C -0.038 174.569 174.600 0.012 0.000 1.305 247 S CA -0.528 57.657 58.200 -0.025 0.000 1.058 247 S CB 0.541 63.733 63.200 -0.013 0.000 0.899 247 S HN 0.481 nan 8.310 nan 0.000 0.493 248 V N 5.079 125.027 119.914 0.056 0.000 2.531 248 V HA 0.358 4.477 4.120 -0.001 0.000 0.301 248 V C -0.036 176.101 176.094 0.071 0.000 1.034 248 V CA -0.785 61.568 62.300 0.088 0.000 0.865 248 V CB 1.600 33.513 31.823 0.149 0.000 0.995 248 V HN 0.744 nan 8.190 nan 0.000 0.424 249 L N 4.033 125.291 121.223 0.060 0.000 2.452 249 L HA 0.393 4.732 4.340 -0.001 0.000 0.267 249 L C 1.965 178.870 176.870 0.058 0.000 1.188 249 L CA -0.177 54.693 54.840 0.051 0.000 0.821 249 L CB 0.401 42.486 42.059 0.043 0.000 1.102 249 L HN 0.739 nan 8.230 nan 0.000 0.470 250 R N 1.937 122.467 120.500 0.050 0.000 2.103 250 R HA -0.155 4.184 4.340 -0.001 0.000 0.242 250 R C 1.655 177.988 176.300 0.056 0.000 1.142 250 R CA 1.889 58.018 56.100 0.049 0.000 0.960 250 R CB -0.485 29.834 30.300 0.033 0.000 0.858 250 R HN 0.948 nan 8.270 nan 0.000 0.439 251 G N 0.321 109.156 108.800 0.059 0.000 2.625 251 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.214 251 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.214 251 G C 1.176 176.181 174.900 0.175 0.000 1.132 251 G CA 0.236 45.385 45.100 0.083 0.000 0.782 251 G HN 0.204 nan 8.290 nan 0.000 0.538 252 K N -0.441 120.033 120.400 0.124 0.000 2.374 252 K HA 0.257 4.577 4.320 -0.001 0.000 0.202 252 K C 1.877 178.493 176.600 0.026 0.000 1.040 252 K CA -0.401 55.931 56.287 0.075 0.000 1.085 252 K CB 0.251 32.770 32.500 0.030 0.000 0.873 252 K HN 0.291 nan 8.250 nan 0.000 0.539 253 L N 2.031 123.296 121.223 0.070 0.000 2.012 253 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 253 L C 2.340 179.237 176.870 0.045 0.000 1.073 253 L CA 1.987 56.863 54.840 0.061 0.000 0.748 253 L CB -0.387 41.717 42.059 0.075 0.000 0.891 253 L HN 0.216 nan 8.230 nan 0.000 0.431 254 Q N -1.282 118.566 119.800 0.080 0.000 2.226 254 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 254 Q C 2.188 178.216 176.000 0.047 0.000 0.975 254 Q CA 1.583 57.431 55.803 0.075 0.000 0.866 254 Q CB -0.163 28.582 28.738 0.012 0.000 0.915 254 Q HN 0.527 nan 8.270 nan 0.000 0.440 255 L N -0.295 120.772 121.223 -0.261 0.000 2.056 255 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 255 L C 2.070 178.750 176.870 -0.317 0.000 1.078 255 L CA 1.368 55.815 54.840 -0.655 0.000 0.749 255 L CB -0.562 40.828 42.059 -1.116 0.000 0.901 255 L HN 0.054 nan 8.230 nan 0.000 0.433 256 V N 0.154 119.920 119.914 -0.248 0.000 2.287 256 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 256 V C 2.602 178.591 176.094 -0.173 0.000 1.053 256 V CA 1.907 64.028 62.300 -0.299 0.000 1.027 256 V CB -1.677 29.992 31.823 -0.256 0.000 0.646 256 V HN 0.635 nan 8.190 nan 0.000 0.447 257 G N -0.610 108.180 108.800 -0.016 0.000 2.418 257 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 257 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 257 G C 1.687 176.682 174.900 0.159 0.000 1.158 257 G CA 1.464 46.634 45.100 0.116 0.000 0.771 257 G HN 0.477 nan 8.290 nan 0.000 0.545 258 T N 1.822 116.506 114.554 0.216 0.000 2.684 258 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 258 T C 2.811 177.472 174.700 -0.065 0.000 1.036 258 T CA 1.647 63.878 62.100 0.219 0.000 1.148 258 T CB -0.431 68.612 68.868 0.292 0.000 0.863 258 T HN 0.368 nan 8.240 nan 0.000 0.436 259 A N 1.421 124.158 122.820 -0.138 0.000 1.933 259 A HA 0.168 4.488 4.320 -0.001 0.000 0.218 259 A C 2.651 180.111 177.584 -0.207 0.000 1.175 259 A CA 1.820 53.723 52.037 -0.223 0.000 0.628 259 A CB -1.094 17.758 19.000 -0.248 0.000 0.814 259 A HN 0.514 nan 8.150 nan 0.000 0.444 260 A N -1.125 121.615 122.820 -0.133 0.000 1.902 260 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 260 A C 2.159 179.740 177.584 -0.004 0.000 1.181 260 A CA 2.221 54.254 52.037 -0.006 0.000 0.623 260 A CB -0.477 18.541 19.000 0.029 0.000 0.818 260 A HN 0.491 nan 8.150 nan 0.000 0.443 261 M N -0.788 118.770 119.600 -0.071 0.000 2.159 261 M HA -0.061 4.419 4.480 -0.001 0.000 0.263 261 M C 1.856 177.993 176.300 -0.272 0.000 1.063 261 M CA 1.368 56.629 55.300 -0.066 0.000 1.110 261 M CB -0.646 31.996 32.600 0.070 0.000 1.374 261 M HN 0.390 nan 8.290 nan 0.000 0.411 262 L N -0.333 120.469 121.223 -0.701 0.000 2.017 262 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 262 L C 2.035 178.713 176.870 -0.320 0.000 1.073 262 L CA 1.931 56.191 54.840 -0.967 0.000 0.745 262 L CB -0.875 40.615 42.059 -0.949 0.000 0.894 262 L HN 0.391 nan 8.230 nan 0.000 0.432 263 L N -0.678 120.445 121.223 -0.167 0.000 2.056 263 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 263 L C 2.675 179.650 176.870 0.176 0.000 1.078 263 L CA 1.172 56.001 54.840 -0.019 0.000 0.749 263 L CB -0.873 41.141 42.059 -0.075 0.000 0.901 263 L HN 0.395 nan 8.230 nan 0.000 0.433 264 A N -0.688 122.283 122.820 0.251 0.000 1.933 264 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 264 A C 2.492 180.202 177.584 0.209 0.000 1.175 264 A CA 2.146 54.332 52.037 0.248 0.000 0.628 264 A CB -0.573 18.427 19.000 -0.000 0.000 0.814 264 A HN 0.394 nan 8.150 nan 0.000 0.444 265 S N -0.324 115.459 115.700 0.139 0.000 2.355 265 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 265 S C 1.950 176.633 174.600 0.138 0.000 1.031 265 S CA 1.583 59.879 58.200 0.159 0.000 0.993 265 S CB -0.230 63.112 63.200 0.238 0.000 0.859 265 S HN 0.626 nan 8.310 nan 0.000 0.453 266 K N 0.106 120.575 120.400 0.114 0.000 2.097 266 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 266 K C 1.836 178.508 176.600 0.119 0.000 1.049 266 K CA 1.231 57.574 56.287 0.093 0.000 0.933 266 K CB -0.253 32.286 32.500 0.064 0.000 0.717 266 K HN 0.308 nan 8.250 nan 0.000 0.442 267 F N 1.631 121.612 119.950 0.052 0.000 2.113 267 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 267 F C 2.276 178.104 175.800 0.047 0.000 1.103 267 F CA 1.631 59.669 58.000 0.064 0.000 1.248 267 F CB 0.168 39.240 39.000 0.120 0.000 0.999 267 F HN -0.067 nan 8.300 nan 0.000 0.475 268 E N -0.072 120.229 120.200 0.168 0.000 2.290 268 E HA 0.039 4.388 4.350 -0.001 0.000 0.197 268 E C 0.172 176.780 176.600 0.013 0.000 0.948 268 E CA 0.177 56.629 56.400 0.086 0.000 0.895 268 E CB -0.063 29.765 29.700 0.214 0.000 0.865 268 E HN 0.188 nan 8.360 nan 0.000 0.486 269 E N 0.640 120.864 120.200 0.039 0.000 2.313 269 E HA 0.091 4.440 4.350 -0.001 0.000 0.276 269 E C 1.206 177.770 176.600 -0.059 0.000 1.031 269 E CA -0.113 56.302 56.400 0.025 0.000 0.857 269 E CB 1.189 30.940 29.700 0.085 0.000 1.040 269 E HN 0.217 nan 8.360 nan 0.000 0.408 270 I N 1.470 121.966 120.570 -0.124 0.000 2.226 270 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 270 I C 0.343 176.165 176.117 -0.492 0.000 1.100 270 I CA 1.397 62.486 61.300 -0.352 0.000 1.374 270 I CB -0.015 37.708 38.000 -0.461 0.000 1.057 270 I HN 0.395 nan 8.210 nan 0.000 0.413 271 Y N 1.434 121.750 120.300 0.026 0.000 2.748 271 Y HA 0.353 4.903 4.550 -0.001 0.000 0.359 271 Y C -2.185 173.742 175.900 0.045 0.000 1.030 271 Y CA -3.199 54.919 58.100 0.030 0.000 1.169 271 Y CB -0.317 38.158 38.460 0.025 0.000 1.127 271 Y HN -0.012 nan 8.280 nan 0.000 0.644 272 P HA 0.145 nan 4.420 nan 0.000 0.269 272 P C -2.573 174.810 177.300 0.138 0.000 1.215 272 P CA -1.262 61.932 63.100 0.157 0.000 0.780 272 P CB 0.639 32.429 31.700 0.150 0.000 0.898 273 P HA 0.077 nan 4.420 nan 0.000 0.268 273 P C 0.191 177.530 177.300 0.066 0.000 1.208 273 P CA 0.316 63.352 63.100 -0.108 0.000 0.777 273 P CB 0.362 31.630 31.700 -0.719 0.000 0.875 274 E N 0.800 121.012 120.200 0.019 0.000 2.374 274 E HA 0.031 4.380 4.350 -0.001 0.000 0.260 274 E C 1.433 178.137 176.600 0.174 0.000 1.101 274 E CA -0.368 56.089 56.400 0.095 0.000 0.907 274 E CB 0.648 30.381 29.700 0.056 0.000 1.014 274 E HN 0.070 nan 8.360 nan 0.000 0.427 275 V N 2.088 122.122 119.914 0.200 0.000 2.282 275 V HA -0.351 3.768 4.120 -0.001 0.000 0.249 275 V C 2.220 178.439 176.094 0.209 0.000 1.057 275 V CA 2.575 65.018 62.300 0.237 0.000 1.032 275 V CB -0.852 31.043 31.823 0.119 0.000 0.645 275 V HN 0.833 nan 8.190 nan 0.000 0.447 276 A N -0.602 122.296 122.820 0.130 0.000 1.958 276 A HA -0.320 4.000 4.320 -0.001 0.000 0.221 276 A C 2.160 179.819 177.584 0.126 0.000 1.178 276 A CA 2.277 54.383 52.037 0.116 0.000 0.642 276 A CB -0.518 18.526 19.000 0.074 0.000 0.816 276 A HN 0.678 nan 8.150 nan 0.000 0.453 277 E N -1.380 118.843 120.200 0.038 0.000 2.072 277 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 277 E C 1.591 178.124 176.600 -0.112 0.000 0.985 277 E CA 1.182 57.537 56.400 -0.076 0.000 0.801 277 E CB -0.254 29.214 29.700 -0.386 0.000 0.750 277 E HN 0.728 nan 8.360 nan 0.000 0.452 278 F N 0.113 120.055 119.950 -0.014 0.000 2.234 278 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 278 F C 2.167 178.065 175.800 0.162 0.000 1.087 278 F CA 0.571 58.599 58.000 0.047 0.000 1.340 278 F CB -0.286 38.721 39.000 0.012 0.000 1.031 278 F HN -0.101 nan 8.300 nan 0.000 0.500 279 V N -1.033 119.070 119.914 0.316 0.000 2.379 279 V HA -0.305 3.815 4.120 -0.001 0.000 0.245 279 V C 2.058 178.309 176.094 0.263 0.000 1.044 279 V CA 1.668 64.130 62.300 0.270 0.000 1.036 279 V CB -0.938 31.012 31.823 0.212 0.000 0.664 279 V HN 0.354 nan 8.190 nan 0.000 0.453 280 Y N 1.985 122.375 120.300 0.150 0.000 2.128 280 Y HA -0.269 4.280 4.550 -0.001 0.000 0.284 280 Y C 2.283 178.295 175.900 0.187 0.000 1.154 280 Y CA 2.289 60.473 58.100 0.140 0.000 1.149 280 Y CB -0.384 38.149 38.460 0.121 0.000 0.976 280 Y HN 0.396 nan 8.280 nan 0.000 0.505 281 I N -1.658 119.020 120.570 0.180 0.000 2.614 281 I HA -0.122 4.048 4.170 -0.001 0.000 0.258 281 I C 1.784 178.116 176.117 0.359 0.000 1.189 281 I CA 1.619 63.056 61.300 0.228 0.000 1.462 281 I CB -1.092 37.138 38.000 0.382 0.000 1.092 281 I HN 0.241 nan 8.210 nan 0.000 0.442 282 T N -2.394 112.341 114.554 0.300 0.000 3.215 282 T HA -0.037 4.312 4.350 -0.001 0.000 0.254 282 T C 0.827 175.485 174.700 -0.070 0.000 1.149 282 T CA 0.348 62.530 62.100 0.138 0.000 1.042 282 T CB -0.619 68.407 68.868 0.264 0.000 0.966 282 T HN 0.499 nan 8.240 nan 0.000 0.534 283 D N 1.566 121.915 120.400 -0.086 0.000 2.699 283 D HA -0.214 4.426 4.640 -0.001 0.000 0.239 283 D C 0.422 176.639 176.300 -0.138 0.000 1.136 283 D CA 1.438 55.344 54.000 -0.157 0.000 0.668 283 D CB -1.503 39.215 40.800 -0.136 0.000 1.060 283 D HN 0.742 nan 8.370 nan 0.000 0.429 284 D N -3.267 117.073 120.400 -0.101 0.000 2.074 284 D HA -0.206 4.433 4.640 -0.001 0.000 0.214 284 D C 1.237 177.456 176.300 -0.134 0.000 1.279 284 D CA 2.139 56.088 54.000 -0.084 0.000 1.539 284 D CB -1.213 39.538 40.800 -0.083 0.000 1.415 284 D HN 0.310 nan 8.370 nan 0.000 0.630 285 T N -0.770 113.620 114.554 -0.272 0.000 2.665 285 T HA -0.079 4.271 4.350 -0.001 0.000 0.268 285 T C 0.685 175.114 174.700 -0.452 0.000 1.035 285 T CA 1.881 63.677 62.100 -0.508 0.000 1.151 285 T CB -0.281 68.021 68.868 -0.943 0.000 0.862 285 T HN 0.314 nan 8.240 nan 0.000 0.438 286 Y N 0.832 121.131 120.300 -0.002 0.000 2.549 286 Y HA 0.501 5.050 4.550 -0.001 0.000 0.339 286 Y C 0.845 176.763 175.900 0.030 0.000 1.053 286 Y CA -1.975 56.132 58.100 0.012 0.000 1.105 286 Y CB 0.666 39.135 38.460 0.015 0.000 1.258 286 Y HN -0.014 nan 8.280 nan 0.000 0.478 287 T N -2.433 112.246 114.554 0.208 0.000 2.847 287 T HA 0.237 4.586 4.350 -0.001 0.000 0.279 287 T C 1.076 175.853 174.700 0.127 0.000 0.984 287 T CA -0.792 61.388 62.100 0.133 0.000 0.988 287 T CB 1.253 70.177 68.868 0.093 0.000 1.040 287 T HN 0.763 nan 8.240 nan 0.000 0.528 288 K N 0.211 120.672 120.400 0.103 0.000 2.097 288 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 288 K C 2.216 178.854 176.600 0.063 0.000 1.050 288 K CA 1.230 57.572 56.287 0.091 0.000 0.938 288 K CB -0.180 32.370 32.500 0.083 0.000 0.718 288 K HN 0.614 nan 8.250 nan 0.000 0.442 289 K N 0.971 121.405 120.400 0.056 0.000 2.026 289 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 289 K C 2.095 178.711 176.600 0.027 0.000 1.048 289 K CA 1.691 58.002 56.287 0.040 0.000 0.929 289 K CB 0.027 32.551 32.500 0.040 0.000 0.713 289 K HN 0.209 nan 8.250 nan 0.000 0.439 290 Q N -0.394 119.425 119.800 0.031 0.000 2.096 290 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 290 Q C 2.054 178.024 176.000 -0.051 0.000 0.982 290 Q CA 1.810 57.609 55.803 -0.006 0.000 0.850 290 Q CB -0.090 28.655 28.738 0.012 0.000 0.901 290 Q HN 0.146 nan 8.270 nan 0.000 0.422 291 V N 0.723 120.623 119.914 -0.023 0.000 2.295 291 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 291 V C 2.138 178.200 176.094 -0.055 0.000 1.049 291 V CA 1.319 63.591 62.300 -0.047 0.000 1.024 291 V CB -0.453 31.384 31.823 0.023 0.000 0.648 291 V HN 0.307 nan 8.190 nan 0.000 0.447 292 L N -0.261 120.950 121.223 -0.019 0.000 2.046 292 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 292 L C 2.569 179.437 176.870 -0.003 0.000 1.077 292 L CA 1.780 56.611 54.840 -0.016 0.000 0.747 292 L CB -1.239 40.824 42.059 0.007 0.000 0.896 292 L HN 0.286 nan 8.230 nan 0.000 0.432 293 R N -1.568 118.934 120.500 0.004 0.000 2.092 293 R HA -0.177 4.163 4.340 -0.001 0.000 0.231 293 R C 2.131 178.425 176.300 -0.010 0.000 1.119 293 R CA 1.393 57.505 56.100 0.019 0.000 0.970 293 R CB -0.398 29.909 30.300 0.011 0.000 0.864 293 R HN 0.223 nan 8.270 nan 0.000 0.440 294 M N 1.382 120.940 119.600 -0.070 0.000 2.117 294 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 294 M C 1.992 178.204 176.300 -0.146 0.000 1.065 294 M CA 1.676 56.896 55.300 -0.133 0.000 1.114 294 M CB -0.238 32.234 32.600 -0.214 0.000 1.361 294 M HN 0.072 nan 8.290 nan 0.000 0.408 295 E N -1.233 118.892 120.200 -0.125 0.000 2.070 295 E HA -0.326 4.023 4.350 -0.001 0.000 0.197 295 E C 2.084 178.633 176.600 -0.085 0.000 1.004 295 E CA 1.778 58.095 56.400 -0.139 0.000 0.805 295 E CB -0.352 29.270 29.700 -0.131 0.000 0.744 295 E HN 0.643 nan 8.360 nan 0.000 0.451 296 H N 0.260 119.253 119.070 -0.129 0.000 2.353 296 H HA -0.118 4.438 4.556 -0.001 0.000 0.300 296 H C 2.085 177.355 175.328 -0.097 0.000 1.090 296 H CA 1.477 57.461 56.048 -0.106 0.000 1.327 296 H CB -0.344 29.392 29.762 -0.044 0.000 1.383 296 H HN 0.252 nan 8.280 nan 0.000 0.508 297 L N 0.042 121.277 121.223 0.019 0.000 2.017 297 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 297 L C 2.512 179.428 176.870 0.078 0.000 1.073 297 L CA 1.275 56.123 54.840 0.014 0.000 0.745 297 L CB -0.903 41.188 42.059 0.053 0.000 0.894 297 L HN 0.093 nan 8.230 nan 0.000 0.432 298 V N -0.372 119.524 119.914 -0.029 0.000 2.343 298 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 298 V C 2.605 178.633 176.094 -0.110 0.000 1.051 298 V CA 2.007 64.272 62.300 -0.057 0.000 1.036 298 V CB -0.571 31.057 31.823 -0.326 0.000 0.654 298 V HN 0.440 nan 8.190 nan 0.000 0.451 299 L N -0.583 120.498 121.223 -0.238 0.000 2.012 299 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 299 L C 2.626 179.324 176.870 -0.288 0.000 1.073 299 L CA 1.886 56.439 54.840 -0.478 0.000 0.748 299 L CB -0.585 40.990 42.059 -0.806 0.000 0.891 299 L HN 0.288 nan 8.230 nan 0.000 0.431 300 K N -0.557 119.787 120.400 -0.093 0.000 2.026 300 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 300 K C 2.001 178.593 176.600 -0.013 0.000 1.048 300 K CA 1.389 57.671 56.287 -0.009 0.000 0.929 300 K CB -0.329 32.147 32.500 -0.040 0.000 0.713 300 K HN 0.077 nan 8.250 nan 0.000 0.439 301 V N 1.800 121.713 119.914 -0.002 0.000 2.343 301 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 301 V C 2.005 178.078 176.094 -0.035 0.000 1.051 301 V CA 1.593 63.878 62.300 -0.026 0.000 1.036 301 V CB -0.388 31.415 31.823 -0.033 0.000 0.654 301 V HN 0.301 nan 8.190 nan 0.000 0.451 302 L N 0.045 121.243 121.223 -0.042 0.000 2.599 302 L HA 0.275 4.614 4.340 -0.001 0.000 0.230 302 L C 1.492 178.332 176.870 -0.050 0.000 1.141 302 L CA 0.540 55.335 54.840 -0.076 0.000 0.877 302 L CB -0.648 41.309 42.059 -0.169 0.000 1.009 302 L HN 0.409 nan 8.230 nan 0.000 0.447 303 A N -0.301 122.514 122.820 -0.008 0.000 2.783 303 A HA -0.298 4.021 4.320 -0.001 0.000 0.292 303 A C 0.687 178.397 177.584 0.210 0.000 1.495 303 A CA 0.830 52.926 52.037 0.097 0.000 0.787 303 A CB -2.448 16.592 19.000 0.067 0.000 1.017 303 A HN 0.523 nan 8.150 nan 0.000 0.516 304 F N -2.268 117.646 119.950 -0.061 0.000 3.006 304 F HA -0.207 4.320 4.527 -0.002 0.000 0.289 304 F C 0.320 176.061 175.800 -0.098 0.000 0.772 304 F CA 1.468 59.422 58.000 -0.076 0.000 1.162 304 F CB -1.232 37.752 39.000 -0.027 0.000 1.382 304 F HN 0.555 nan 8.300 nan 0.000 0.406 305 D N 1.895 122.297 120.400 0.003 0.000 2.483 305 D HA 0.321 4.960 4.640 -0.001 0.000 0.220 305 D C 1.191 177.398 176.300 -0.155 0.000 1.173 305 D CA 0.002 53.985 54.000 -0.028 0.000 0.964 305 D CB 0.411 41.205 40.800 -0.009 0.000 1.046 305 D HN 0.334 nan 8.370 nan 0.000 0.517 306 L N 0.386 121.473 121.223 -0.227 0.000 2.701 306 L HA 0.207 4.547 4.340 -0.001 0.000 0.238 306 L C 1.314 177.855 176.870 -0.547 0.000 1.106 306 L CA 0.022 54.577 54.840 -0.474 0.000 0.898 306 L CB 0.393 42.069 42.059 -0.638 0.000 1.188 306 L HN 0.162 nan 8.230 nan 0.000 0.508 307 A N 1.550 124.155 122.820 -0.359 0.000 3.063 307 A HA 0.560 4.879 4.320 -0.001 0.000 0.263 307 A C 0.686 178.235 177.584 -0.057 0.000 1.736 307 A CA -0.128 51.803 52.037 -0.177 0.000 1.408 307 A CB -0.700 18.401 19.000 0.167 0.000 1.108 307 A HN 0.209 nan 8.150 nan 0.000 0.621 308 A N 2.266 125.051 122.820 -0.059 0.000 2.331 308 A HA 0.648 4.967 4.320 -0.001 0.000 0.283 308 A C -2.525 175.043 177.584 -0.028 0.000 1.142 308 A CA -1.554 50.474 52.037 -0.014 0.000 0.812 308 A CB 0.003 19.028 19.000 0.041 0.000 1.074 308 A HN 0.441 nan 8.150 nan 0.000 0.497 309 P HA 0.226 nan 4.420 nan 0.000 0.268 309 P C 0.097 177.404 177.300 0.010 0.000 1.205 309 P CA 0.295 63.354 63.100 -0.068 0.000 0.771 309 P CB 0.802 32.488 31.700 -0.024 0.000 0.858 310 T N -0.959 113.570 114.554 -0.042 0.000 2.940 310 T HA 0.455 4.805 4.350 -0.001 0.000 0.288 310 T C 1.289 176.025 174.700 0.059 0.000 1.045 310 T CA -0.827 61.285 62.100 0.020 0.000 1.018 310 T CB 0.683 69.520 68.868 -0.052 0.000 1.151 310 T HN 0.110 nan 8.240 nan 0.000 0.529 311 I N 0.960 121.584 120.570 0.089 0.000 2.151 311 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 311 I C 2.482 178.510 176.117 -0.148 0.000 1.080 311 I CA 1.612 62.943 61.300 0.051 0.000 1.339 311 I CB -0.548 37.510 38.000 0.097 0.000 1.039 311 I HN 0.650 nan 8.210 nan 0.000 0.409 312 N N 0.517 118.978 118.700 -0.399 0.000 2.094 312 N HA -0.231 4.508 4.740 -0.001 0.000 0.191 312 N C 1.821 177.136 175.510 -0.325 0.000 1.023 312 N CA 1.311 54.125 53.050 -0.394 0.000 0.857 312 N CB -0.173 38.034 38.487 -0.468 0.000 1.013 312 N HN 0.402 nan 8.380 nan 0.000 0.426 313 Q N -1.313 118.297 119.800 -0.317 0.000 2.170 313 Q HA -0.072 4.268 4.340 -0.001 0.000 0.203 313 Q C 1.302 176.976 176.000 -0.542 0.000 0.976 313 Q CA 1.020 56.585 55.803 -0.396 0.000 0.858 313 Q CB -0.086 28.385 28.738 -0.444 0.000 0.907 313 Q HN 0.418 nan 8.270 nan 0.000 0.433 314 F N 0.060 119.787 119.950 -0.371 0.000 2.234 314 F HA -0.081 4.445 4.527 -0.001 0.000 0.296 314 F C 1.969 177.113 175.800 -1.093 0.000 1.089 314 F CA 0.640 58.254 58.000 -0.643 0.000 1.343 314 F CB -0.297 38.369 39.000 -0.557 0.000 1.040 314 F HN -0.007 nan 8.300 nan 0.000 0.498 315 L N -0.008 120.807 121.223 -0.681 0.000 2.042 315 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 315 L C 2.713 178.848 176.870 -1.226 0.000 1.076 315 L CA 2.069 56.367 54.840 -0.903 0.000 0.749 315 L CB -1.099 40.545 42.059 -0.691 0.000 0.893 315 L HN 0.327 nan 8.230 nan 0.000 0.432 316 T N -3.692 110.412 114.554 -0.751 0.000 2.867 316 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 316 T C 1.716 176.283 174.700 -0.221 0.000 1.057 316 T CA 1.083 62.931 62.100 -0.420 0.000 1.136 316 T CB -0.259 68.515 68.868 -0.157 0.000 0.874 316 T HN 0.390 nan 8.240 nan 0.000 0.466 317 Q N -0.392 119.269 119.800 -0.232 0.000 2.119 317 Q HA -0.037 4.303 4.340 -0.001 0.000 0.201 317 Q C 2.025 178.076 176.000 0.086 0.000 0.972 317 Q CA 1.253 57.043 55.803 -0.021 0.000 0.847 317 Q CB -0.233 28.531 28.738 0.043 0.000 0.903 317 Q HN 0.595 nan 8.270 nan 0.000 0.433 318 Y N -0.998 119.154 120.300 -0.247 0.000 2.314 318 Y HA -0.110 4.439 4.550 -0.001 0.000 0.293 318 Y C 1.880 177.514 175.900 -0.443 0.000 1.129 318 Y CA 0.063 57.895 58.100 -0.448 0.000 1.201 318 Y CB -0.503 37.568 38.460 -0.648 0.000 0.999 318 Y HN 0.095 nan 8.280 nan 0.000 0.541 319 F N -0.147 119.667 119.950 -0.226 0.000 2.269 319 F HA -0.155 4.372 4.527 -0.001 0.000 0.301 319 F C 2.046 177.873 175.800 0.045 0.000 1.082 319 F CA 0.511 58.453 58.000 -0.098 0.000 1.360 319 F CB -1.424 37.575 39.000 -0.003 0.000 1.041 319 F HN 0.039 nan 8.300 nan 0.000 0.512 320 L N -1.088 120.290 121.223 0.257 0.000 2.456 320 L HA -0.168 4.171 4.340 -0.001 0.000 0.224 320 L C 1.873 178.825 176.870 0.137 0.000 1.148 320 L CA 0.876 55.822 54.840 0.178 0.000 0.825 320 L CB -0.672 41.465 42.059 0.131 0.000 0.937 320 L HN 0.276 nan 8.230 nan 0.000 0.450 321 H N -0.851 118.263 119.070 0.073 0.000 2.539 321 H HA 0.153 4.708 4.556 -0.001 0.000 0.269 321 H C 0.470 175.878 175.328 0.132 0.000 0.980 321 H CA -0.263 55.823 56.048 0.063 0.000 1.152 321 H CB 0.472 30.234 29.762 -0.000 0.000 1.407 321 H HN 0.456 nan 8.280 nan 0.000 0.564 322 Q N 1.378 121.352 119.800 0.291 0.000 2.392 322 Q HA 0.078 4.417 4.340 -0.001 0.000 0.262 322 Q C -0.214 175.855 176.000 0.116 0.000 1.003 322 Q CA 0.517 56.463 55.803 0.239 0.000 0.888 322 Q CB 0.853 29.732 28.738 0.235 0.000 1.260 322 Q HN 0.186 nan 8.270 nan 0.000 0.435 323 Q N 2.231 122.080 119.800 0.083 0.000 3.025 323 Q HA 0.271 4.611 4.340 -0.001 0.000 0.216 323 Q C -2.489 173.529 176.000 0.029 0.000 0.828 323 Q CA -1.003 54.824 55.803 0.040 0.000 0.806 323 Q CB 0.842 29.595 28.738 0.024 0.000 1.423 323 Q HN 0.439 nan 8.270 nan 0.000 0.455 324 P HA 0.656 nan 4.420 nan 0.000 0.284 324 P C -0.990 176.330 177.300 0.033 0.000 1.292 324 P CA -0.760 62.354 63.100 0.022 0.000 0.800 324 P CB 0.723 32.428 31.700 0.009 0.000 1.188 325 A N 0.811 123.647 122.820 0.026 0.000 2.409 325 A HA 0.218 4.537 4.320 -0.001 0.000 0.262 325 A C 0.310 177.883 177.584 -0.018 0.000 1.113 325 A CA -0.386 51.663 52.037 0.020 0.000 0.790 325 A CB -0.700 18.309 19.000 0.015 0.000 1.046 325 A HN 0.670 nan 8.150 nan 0.000 0.496 326 N N 2.097 120.774 118.700 -0.039 0.000 2.392 326 N HA 0.202 4.941 4.740 -0.001 0.000 0.283 326 N C 0.497 175.911 175.510 -0.160 0.000 1.003 326 N CA -0.823 52.180 53.050 -0.079 0.000 0.892 326 N CB 1.271 39.725 38.487 -0.055 0.000 1.193 326 N HN 0.559 nan 8.380 nan 0.000 0.487 327 C N 2.927 122.097 119.300 -0.216 0.000 2.450 327 C HA 0.026 4.485 4.460 -0.001 0.000 0.279 327 C C 2.323 177.047 174.990 -0.444 0.000 1.335 327 C CA 0.427 59.212 59.018 -0.388 0.000 1.749 327 C CB -0.675 26.719 27.740 -0.576 0.000 1.963 327 C HN 0.776 nan 8.230 nan 0.000 0.501 328 K N 0.580 120.802 120.400 -0.297 0.000 2.062 328 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 328 K C 1.951 178.514 176.600 -0.063 0.000 1.051 328 K CA 0.946 57.148 56.287 -0.141 0.000 0.941 328 K CB -0.241 32.222 32.500 -0.061 0.000 0.719 328 K HN 0.277 nan 8.250 nan 0.000 0.440 329 V N 1.954 121.823 119.914 -0.076 0.000 2.295 329 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 329 V C 2.011 178.083 176.094 -0.038 0.000 1.049 329 V CA 1.782 64.065 62.300 -0.028 0.000 1.024 329 V CB -0.339 31.471 31.823 -0.022 0.000 0.648 329 V HN 0.334 nan 8.190 nan 0.000 0.447 330 E N -0.094 119.956 120.200 -0.250 0.000 2.031 330 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 330 E C 2.423 178.996 176.600 -0.045 0.000 0.994 330 E CA 1.716 57.776 56.400 -0.567 0.000 0.800 330 E CB -0.248 28.985 29.700 -0.780 0.000 0.752 330 E HN 0.501 nan 8.360 nan 0.000 0.447 331 S N 0.927 116.662 115.700 0.059 0.000 2.383 331 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 331 S C 1.881 176.641 174.600 0.267 0.000 1.026 331 S CA 0.581 58.961 58.200 0.300 0.000 0.981 331 S CB -0.153 63.282 63.200 0.393 0.000 0.818 331 S HN 0.118 nan 8.310 nan 0.000 0.472 332 L N 1.924 123.237 121.223 0.151 0.000 2.056 332 L HA 0.096 4.435 4.340 -0.001 0.000 0.207 332 L C 2.322 179.266 176.870 0.124 0.000 1.078 332 L CA 1.718 56.626 54.840 0.114 0.000 0.749 332 L CB -1.123 40.983 42.059 0.078 0.000 0.901 332 L HN 0.236 nan 8.230 nan 0.000 0.433 333 A N -0.804 122.138 122.820 0.205 0.000 1.902 333 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 333 A C 2.222 179.949 177.584 0.239 0.000 1.181 333 A CA 1.971 54.188 52.037 0.300 0.000 0.623 333 A CB -0.486 18.894 19.000 0.633 0.000 0.818 333 A HN 0.462 nan 8.150 nan 0.000 0.443 334 M N -1.672 118.104 119.600 0.293 0.000 2.080 334 M HA -0.118 4.361 4.480 -0.001 0.000 0.260 334 M C 2.206 178.476 176.300 -0.049 0.000 1.068 334 M CA 1.548 56.984 55.300 0.226 0.000 1.109 334 M CB -1.207 31.630 32.600 0.395 0.000 1.342 334 M HN 0.571 nan 8.290 nan 0.000 0.405 335 F N 1.575 121.184 119.950 -0.569 0.000 2.095 335 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 335 F C 2.020 177.489 175.800 -0.552 0.000 1.104 335 F CA 1.651 58.983 58.000 -1.112 0.000 1.232 335 F CB -0.556 37.792 39.000 -1.087 0.000 0.987 335 F HN 0.006 nan 8.300 nan 0.000 0.475 336 L N -0.215 120.672 121.223 -0.560 0.000 2.072 336 L HA -0.048 4.291 4.340 -0.001 0.000 0.205 336 L C 2.849 179.465 176.870 -0.423 0.000 1.079 336 L CA 1.182 55.658 54.840 -0.607 0.000 0.752 336 L CB -1.557 40.280 42.059 -0.371 0.000 0.906 336 L HN 0.326 nan 8.230 nan 0.000 0.436 337 G N -0.590 108.078 108.800 -0.219 0.000 2.422 337 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 337 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 337 G C 1.485 176.311 174.900 -0.123 0.000 1.146 337 G CA 0.654 45.693 45.100 -0.102 0.000 0.769 337 G HN 0.370 nan 8.290 nan 0.000 0.547 338 E N -0.222 119.882 120.200 -0.161 0.000 2.072 338 E HA 0.002 4.351 4.350 -0.001 0.000 0.191 338 E C 2.597 179.007 176.600 -0.316 0.000 0.985 338 E CA 0.293 56.572 56.400 -0.201 0.000 0.801 338 E CB -0.163 29.477 29.700 -0.100 0.000 0.750 338 E HN 0.396 nan 8.360 nan 0.000 0.452 339 L N 0.813 121.752 121.223 -0.473 0.000 2.081 339 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 339 L C 2.689 179.331 176.870 -0.380 0.000 1.080 339 L CA 1.516 56.081 54.840 -0.458 0.000 0.754 339 L CB -0.658 41.039 42.059 -0.603 0.000 0.893 339 L HN 0.262 nan 8.230 nan 0.000 0.433 340 S N -0.131 115.267 115.700 -0.503 0.000 2.442 340 S HA -0.134 4.336 4.470 -0.001 0.000 0.236 340 S C 1.868 176.306 174.600 -0.269 0.000 1.007 340 S CA 0.761 58.535 58.200 -0.711 0.000 0.965 340 S CB -0.487 62.159 63.200 -0.924 0.000 0.773 340 S HN 0.424 nan 8.310 nan 0.000 0.504 341 L N 0.557 121.654 121.223 -0.210 0.000 2.201 341 L HA 0.020 4.359 4.340 -0.001 0.000 0.212 341 L C 2.304 179.148 176.870 -0.043 0.000 1.105 341 L CA 0.561 55.326 54.840 -0.126 0.000 0.775 341 L CB -0.472 41.451 42.059 -0.226 0.000 0.913 341 L HN 0.330 nan 8.230 nan 0.000 0.440 342 I N -0.658 119.880 120.570 -0.053 0.000 2.353 342 I HA -0.121 4.048 4.170 -0.001 0.000 0.248 342 I C 0.337 176.513 176.117 0.098 0.000 1.119 342 I CA 1.209 62.509 61.300 0.001 0.000 1.417 342 I CB -0.575 37.369 38.000 -0.094 0.000 1.078 342 I HN 0.196 nan 8.210 nan 0.000 0.421 343 D N 1.174 121.674 120.400 0.166 0.000 2.461 343 D HA 0.368 5.008 4.640 -0.001 0.000 0.240 343 D C 1.078 177.494 176.300 0.194 0.000 1.094 343 D CA -0.018 54.112 54.000 0.216 0.000 0.868 343 D CB 2.107 43.090 40.800 0.306 0.000 1.062 343 D HN -0.020 nan 8.370 nan 0.000 0.530 344 A N 2.467 125.340 122.820 0.088 0.000 1.908 344 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 344 A C 1.031 178.593 177.584 -0.037 0.000 1.181 344 A CA 1.209 53.260 52.037 0.022 0.000 0.627 344 A CB -0.005 18.952 19.000 -0.073 0.000 0.818 344 A HN 0.426 nan 8.150 nan 0.000 0.445 345 D N -1.133 119.233 120.400 -0.058 0.000 2.329 345 D HA 0.365 5.004 4.640 -0.001 0.000 0.232 345 D C -1.939 174.277 176.300 -0.139 0.000 1.088 345 D CA -2.175 51.755 54.000 -0.117 0.000 0.835 345 D CB 1.510 42.246 40.800 -0.107 0.000 1.078 345 D HN 0.097 nan 8.370 nan 0.000 0.495 346 P HA 0.038 nan 4.420 nan 0.000 0.264 346 P C 0.672 177.737 177.300 -0.391 0.000 1.259 346 P CA 0.115 62.976 63.100 -0.397 0.000 0.841 346 P CB 0.173 31.600 31.700 -0.455 0.000 1.232 347 Y N -0.246 120.073 120.300 0.033 0.000 2.421 347 Y HA -0.048 4.501 4.550 -0.001 0.000 0.292 347 Y C 2.154 178.068 175.900 0.024 0.000 1.136 347 Y CA 0.401 58.566 58.100 0.109 0.000 1.255 347 Y CB -1.146 37.384 38.460 0.118 0.000 0.991 347 Y HN -0.160 nan 8.280 nan 0.000 0.552 348 L N 0.987 122.245 121.223 0.059 0.000 2.127 348 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 348 L C 2.336 179.172 176.870 -0.057 0.000 1.089 348 L CA 1.721 56.576 54.840 0.024 0.000 0.757 348 L CB -0.836 41.221 42.059 -0.004 0.000 0.899 348 L HN 0.326 nan 8.230 nan 0.000 0.434 349 K N -2.109 118.155 120.400 -0.227 0.000 2.366 349 K HA -0.120 4.200 4.320 -0.001 0.000 0.198 349 K C -0.287 176.109 176.600 -0.340 0.000 1.044 349 K CA 0.435 56.517 56.287 -0.341 0.000 0.973 349 K CB -0.214 31.991 32.500 -0.490 0.000 0.767 349 K HN 0.098 nan 8.250 nan 0.000 0.475 350 Y N 1.657 121.960 120.300 0.007 0.000 2.361 350 Y HA 0.349 4.899 4.550 -0.001 0.000 0.332 350 Y C 0.405 176.309 175.900 0.006 0.000 1.101 350 Y CA -1.389 56.708 58.100 -0.005 0.000 1.137 350 Y CB 1.006 39.479 38.460 0.022 0.000 1.207 350 Y HN -0.174 nan 8.280 nan 0.000 0.463 351 L N 4.976 126.278 121.223 0.132 0.000 2.436 351 L HA 0.175 4.514 4.340 -0.001 0.000 0.265 351 L C -1.357 175.538 176.870 0.042 0.000 1.168 351 L CA -1.558 53.320 54.840 0.063 0.000 0.815 351 L CB 0.617 42.686 42.059 0.017 0.000 1.109 351 L HN 0.451 nan 8.230 nan 0.000 0.462 352 P HA -0.233 nan 4.420 nan 0.000 0.216 352 P C 1.598 178.882 177.300 -0.026 0.000 1.157 352 P CA 1.765 64.920 63.100 0.091 0.000 0.880 352 P CB 0.105 31.946 31.700 0.236 0.000 0.791 353 S N -1.523 113.958 115.700 -0.365 0.000 2.382 353 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 353 S C 1.980 176.525 174.600 -0.092 0.000 1.027 353 S CA 1.521 59.368 58.200 -0.589 0.000 0.991 353 S CB -1.694 60.889 63.200 -1.027 0.000 0.823 353 S HN -0.038 nan 8.310 nan 0.000 0.469 354 V N 2.490 122.284 119.914 -0.200 0.000 2.270 354 V HA -0.102 4.017 4.120 -0.001 0.000 0.245 354 V C 2.508 178.460 176.094 -0.237 0.000 1.043 354 V CA 1.866 63.939 62.300 -0.378 0.000 1.014 354 V CB -0.821 30.781 31.823 -0.369 0.000 0.645 354 V HN 0.480 nan 8.190 nan 0.000 0.447 355 I N 0.743 121.247 120.570 -0.111 0.000 2.208 355 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 355 I C 2.684 178.793 176.117 -0.013 0.000 1.097 355 I CA 1.609 62.865 61.300 -0.073 0.000 1.363 355 I CB -0.676 37.320 38.000 -0.007 0.000 1.051 355 I HN 0.302 nan 8.210 nan 0.000 0.413 356 A N 0.827 123.686 122.820 0.065 0.000 1.902 356 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 356 A C 2.574 180.393 177.584 0.392 0.000 1.181 356 A CA 1.953 54.100 52.037 0.184 0.000 0.623 356 A CB -0.851 18.222 19.000 0.122 0.000 0.818 356 A HN 0.440 nan 8.150 nan 0.000 0.443 357 A N -0.191 122.826 122.820 0.330 0.000 1.902 357 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 357 A C 2.512 180.013 177.584 -0.140 0.000 1.181 357 A CA 2.131 54.154 52.037 -0.023 0.000 0.623 357 A CB -1.029 17.629 19.000 -0.569 0.000 0.818 357 A HN 1.076 nan 8.150 nan 0.000 0.443 358 A N -0.280 122.436 122.820 -0.172 0.000 1.933 358 A HA 0.194 4.513 4.320 -0.001 0.000 0.218 358 A C 2.462 180.074 177.584 0.046 0.000 1.175 358 A CA 1.988 53.945 52.037 -0.132 0.000 0.628 358 A CB -0.884 17.993 19.000 -0.205 0.000 0.814 358 A HN 1.021 nan 8.150 nan 0.000 0.444 359 A N -1.437 121.438 122.820 0.092 0.000 1.929 359 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 359 A C 1.997 179.752 177.584 0.284 0.000 1.176 359 A CA 1.479 53.593 52.037 0.129 0.000 0.628 359 A CB -0.602 18.450 19.000 0.086 0.000 0.816 359 A HN 0.613 nan 8.150 nan 0.000 0.444 360 F N 0.184 120.299 119.950 0.274 0.000 2.163 360 F HA -0.076 4.450 4.527 -0.001 0.000 0.297 360 F C 2.156 178.182 175.800 0.376 0.000 1.094 360 F CA 1.869 60.112 58.000 0.405 0.000 1.290 360 F CB -0.740 38.618 39.000 0.596 0.000 1.017 360 F HN 0.508 nan 8.300 nan 0.000 0.483 361 H N -0.353 118.831 119.070 0.191 0.000 2.321 361 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 361 H C 2.123 177.476 175.328 0.040 0.000 1.087 361 H CA 2.377 58.468 56.048 0.072 0.000 1.319 361 H CB -0.556 29.247 29.762 0.070 0.000 1.379 361 H HN 0.283 nan 8.280 nan 0.000 0.501 362 L N 0.476 121.764 121.223 0.108 0.000 2.083 362 L HA -0.022 4.317 4.340 -0.001 0.000 0.209 362 L C 2.389 179.316 176.870 0.094 0.000 1.083 362 L CA 1.999 56.904 54.840 0.109 0.000 0.752 362 L CB -1.238 40.925 42.059 0.173 0.000 0.899 362 L HN 0.460 nan 8.230 nan 0.000 0.433 363 A N -1.399 121.458 122.820 0.061 0.000 2.016 363 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 363 A C 2.147 179.718 177.584 -0.022 0.000 1.162 363 A CA 1.296 53.367 52.037 0.056 0.000 0.662 363 A CB -0.670 18.392 19.000 0.103 0.000 0.812 363 A HN 0.415 nan 8.150 nan 0.000 0.450 364 L N -1.805 119.328 121.223 -0.151 0.000 2.056 364 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 364 L C 2.244 179.038 176.870 -0.127 0.000 1.078 364 L CA 1.930 56.634 54.840 -0.226 0.000 0.749 364 L CB -0.821 40.970 42.059 -0.446 0.000 0.901 364 L HN 0.548 nan 8.230 nan 0.000 0.433 365 Y N -0.421 119.713 120.300 -0.277 0.000 2.263 365 Y HA -0.196 4.353 4.550 -0.001 0.000 0.292 365 Y C 2.388 178.240 175.900 -0.082 0.000 1.130 365 Y CA 2.083 60.052 58.100 -0.218 0.000 1.179 365 Y CB -0.440 37.822 38.460 -0.331 0.000 0.998 365 Y HN 0.158 nan 8.280 nan 0.000 0.532 366 T N -0.695 113.878 114.554 0.031 0.000 2.746 366 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 366 T C 1.924 176.598 174.700 -0.043 0.000 1.039 366 T CA 1.835 63.955 62.100 0.034 0.000 1.142 366 T CB -0.586 68.407 68.868 0.209 0.000 0.866 366 T HN 0.188 nan 8.240 nan 0.000 0.444 367 V N 1.348 121.238 119.914 -0.039 0.000 2.685 367 V HA 0.010 4.129 4.120 -0.001 0.000 0.244 367 V C 2.580 178.630 176.094 -0.073 0.000 1.054 367 V CA 1.766 64.042 62.300 -0.039 0.000 1.076 367 V CB -0.235 31.576 31.823 -0.020 0.000 0.725 367 V HN 0.696 nan 8.190 nan 0.000 0.467 368 T N -4.180 110.315 114.554 -0.099 0.000 3.004 368 T HA 0.372 4.722 4.350 -0.001 0.000 0.266 368 T C 1.543 176.166 174.700 -0.127 0.000 0.986 368 T CA 0.943 62.986 62.100 -0.093 0.000 0.902 368 T CB 1.009 69.837 68.868 -0.067 0.000 1.118 368 T HN 0.814 nan 8.240 nan 0.000 0.522 369 G N 1.518 110.187 108.800 -0.219 0.000 2.212 369 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.266 369 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.266 369 G C 0.046 174.883 174.900 -0.106 0.000 0.978 369 G CA 0.392 45.313 45.100 -0.297 0.000 0.632 369 G HN 0.704 nan 8.290 nan 0.000 0.537 370 Q N 0.200 119.964 119.800 -0.060 0.000 2.492 370 Q HA 0.567 4.907 4.340 -0.001 0.000 0.238 370 Q C 0.310 176.333 176.000 0.038 0.000 1.045 370 Q CA 0.586 56.388 55.803 -0.002 0.000 0.934 370 Q CB 0.991 29.710 28.738 -0.031 0.000 1.276 370 Q HN 0.239 nan 8.270 nan 0.000 0.521 371 S N -0.301 115.448 115.700 0.081 0.000 2.648 371 S HA 0.257 4.726 4.470 -0.001 0.000 0.305 371 S C -1.402 173.345 174.600 0.245 0.000 1.094 371 S CA -0.778 57.532 58.200 0.183 0.000 0.983 371 S CB 0.641 63.995 63.200 0.258 0.000 1.101 371 S HN 0.644 nan 8.310 nan 0.000 0.514 372 W N 5.792 127.280 121.300 0.313 0.000 2.603 372 W HA 0.038 4.697 4.660 -0.001 0.000 0.349 372 W C -2.437 174.156 176.519 0.124 0.000 1.291 372 W CA -0.796 56.670 57.345 0.201 0.000 1.277 372 W CB 0.095 29.654 29.460 0.164 0.000 1.292 372 W HN 0.428 nan 8.180 nan 0.000 0.578 373 P HA -0.063 nan 4.420 nan 0.000 0.272 373 P C 0.273 177.378 177.300 -0.325 0.000 1.223 373 P CA 0.328 63.301 63.100 -0.212 0.000 0.784 373 P CB 1.028 32.656 31.700 -0.121 0.000 0.923 374 E N 2.031 122.155 120.200 -0.128 0.000 2.153 374 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 374 E C 1.772 178.316 176.600 -0.093 0.000 0.988 374 E CA 1.925 58.277 56.400 -0.081 0.000 0.811 374 E CB -0.686 29.005 29.700 -0.016 0.000 0.746 374 E HN 0.457 nan 8.360 nan 0.000 0.466 375 S N -0.231 115.430 115.700 -0.064 0.000 2.419 375 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 375 S C 1.941 176.493 174.600 -0.079 0.000 1.016 375 S CA 1.110 59.323 58.200 0.021 0.000 0.974 375 S CB -0.388 62.911 63.200 0.166 0.000 0.786 375 S HN 0.339 nan 8.310 nan 0.000 0.492 376 L N 0.816 121.813 121.223 -0.377 0.000 2.446 376 L HA 0.146 4.486 4.340 -0.001 0.000 0.219 376 L C 2.270 178.929 176.870 -0.351 0.000 1.116 376 L CA 0.124 54.559 54.840 -0.675 0.000 0.844 376 L CB -0.212 41.003 42.059 -1.407 0.000 0.970 376 L HN 0.219 nan 8.230 nan 0.000 0.457 377 V N -0.632 119.159 119.914 -0.205 0.000 2.427 377 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 377 V C 2.475 178.581 176.094 0.021 0.000 1.051 377 V CA 1.386 63.740 62.300 0.090 0.000 1.048 377 V CB -0.393 31.495 31.823 0.108 0.000 0.666 377 V HN 0.448 nan 8.190 nan 0.000 0.456 378 Q N 0.124 119.905 119.800 -0.033 0.000 2.049 378 Q HA -0.173 4.166 4.340 -0.001 0.000 0.198 378 Q C 2.313 178.280 176.000 -0.056 0.000 0.971 378 Q CA 1.515 57.302 55.803 -0.026 0.000 0.833 378 Q CB -0.364 28.367 28.738 -0.011 0.000 0.896 378 Q HN 0.597 nan 8.270 nan 0.000 0.434 379 K N 0.161 120.501 120.400 -0.100 0.000 2.032 379 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 379 K C 2.010 178.483 176.600 -0.212 0.000 1.048 379 K CA 1.934 58.111 56.287 -0.184 0.000 0.927 379 K CB 0.061 32.406 32.500 -0.260 0.000 0.712 379 K HN 0.362 nan 8.250 nan 0.000 0.441 380 T N -4.579 109.881 114.554 -0.157 0.000 3.023 380 T HA 0.196 4.545 4.350 -0.001 0.000 0.249 380 T C 1.292 175.747 174.700 -0.409 0.000 1.050 380 T CA 0.710 62.677 62.100 -0.221 0.000 1.088 380 T CB 0.553 69.329 68.868 -0.153 0.000 0.946 380 T HN 0.375 nan 8.240 nan 0.000 0.480 381 G N 0.812 109.510 108.800 -0.171 0.000 2.143 381 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.249 381 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.249 381 G C -0.374 174.552 174.900 0.043 0.000 0.981 381 G CA 0.112 45.160 45.100 -0.086 0.000 0.665 381 G HN 0.587 nan 8.290 nan 0.000 0.528 382 Y N 1.774 122.148 120.300 0.124 0.000 2.335 382 Y HA 0.618 5.168 4.550 -0.001 0.000 0.339 382 Y C 1.110 177.071 175.900 0.102 0.000 0.987 382 Y CA -0.915 57.206 58.100 0.036 0.000 1.140 382 Y CB 1.214 39.617 38.460 -0.095 0.000 1.173 382 Y HN 0.334 nan 8.280 nan 0.000 0.486 383 T N -0.947 113.695 114.554 0.147 0.000 2.937 383 T HA 0.333 4.682 4.350 -0.001 0.000 0.283 383 T C 0.854 175.478 174.700 -0.126 0.000 1.012 383 T CA -0.812 61.339 62.100 0.085 0.000 0.997 383 T CB 1.105 70.014 68.868 0.068 0.000 1.136 383 T HN 0.292 nan 8.240 nan 0.000 0.551 384 L N 0.334 121.480 121.223 -0.130 0.000 2.265 384 L HA 0.080 4.419 4.340 -0.001 0.000 0.215 384 L C 2.573 179.319 176.870 -0.208 0.000 1.117 384 L CA 1.555 56.237 54.840 -0.262 0.000 0.782 384 L CB -1.467 40.456 42.059 -0.228 0.000 0.914 384 L HN 0.876 nan 8.230 nan 0.000 0.441 385 E N -0.770 119.358 120.200 -0.120 0.000 2.046 385 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 385 E C 2.210 178.747 176.600 -0.104 0.000 0.982 385 E CA 1.651 57.995 56.400 -0.093 0.000 0.800 385 E CB -0.074 29.598 29.700 -0.047 0.000 0.756 385 E HN 0.562 nan 8.360 nan 0.000 0.449 386 T N -0.962 113.533 114.554 -0.098 0.000 2.821 386 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 386 T C 1.823 176.391 174.700 -0.220 0.000 1.046 386 T CA 1.161 63.196 62.100 -0.108 0.000 1.139 386 T CB -0.362 68.487 68.868 -0.032 0.000 0.871 386 T HN 0.145 nan 8.240 nan 0.000 0.454 387 L N 0.368 121.404 121.223 -0.312 0.000 2.599 387 L HA 0.243 4.582 4.340 -0.001 0.000 0.230 387 L C 2.732 179.398 176.870 -0.341 0.000 1.141 387 L CA 0.311 54.899 54.840 -0.420 0.000 0.877 387 L CB -0.417 41.297 42.059 -0.576 0.000 1.009 387 L HN 0.262 nan 8.230 nan 0.000 0.447 388 K N 1.186 121.437 120.400 -0.247 0.000 2.002 388 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 388 K C -0.453 176.048 176.600 -0.164 0.000 1.048 388 K CA 1.396 57.564 56.287 -0.197 0.000 0.930 388 K CB -0.641 31.774 32.500 -0.142 0.000 0.714 388 K HN 0.151 nan 8.250 nan 0.000 0.438 389 P HA -0.175 nan 4.420 nan 0.000 0.216 389 P C 1.555 178.768 177.300 -0.145 0.000 1.153 389 P CA 1.075 64.144 63.100 -0.053 0.000 0.858 389 P CB -0.077 31.657 31.700 0.058 0.000 0.789 390 C N -1.348 117.679 119.300 -0.456 0.000 2.457 390 C HA -0.017 4.442 4.460 -0.001 0.000 0.278 390 C C 2.464 177.253 174.990 -0.335 0.000 1.309 390 C CA 0.303 58.824 59.018 -0.829 0.000 1.735 390 C CB -1.995 25.054 27.740 -1.152 0.000 1.992 390 C HN 0.072 nan 8.230 nan 0.000 0.493 391 L N 0.985 122.046 121.223 -0.270 0.000 2.042 391 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 391 L C 2.336 179.180 176.870 -0.043 0.000 1.076 391 L CA 1.866 56.612 54.840 -0.157 0.000 0.749 391 L CB -0.938 40.986 42.059 -0.224 0.000 0.893 391 L HN 0.377 nan 8.230 nan 0.000 0.432 392 L N -1.293 119.901 121.223 -0.047 0.000 2.027 392 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 392 L C 2.272 179.198 176.870 0.092 0.000 1.074 392 L CA 1.282 56.142 54.840 0.034 0.000 0.745 392 L CB -0.829 41.234 42.059 0.006 0.000 0.898 392 L HN 0.224 nan 8.230 nan 0.000 0.433 393 D N 0.232 120.666 120.400 0.058 0.000 2.104 393 D HA -0.198 4.441 4.640 -0.001 0.000 0.194 393 D C 2.117 178.552 176.300 0.225 0.000 0.994 393 D CA 1.243 55.298 54.000 0.091 0.000 0.830 393 D CB -0.122 40.689 40.800 0.018 0.000 0.959 393 D HN 0.111 nan 8.370 nan 0.000 0.452 394 L N 0.268 121.640 121.223 0.248 0.000 2.141 394 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 394 L C 2.170 179.188 176.870 0.247 0.000 1.094 394 L CA 1.596 56.583 54.840 0.245 0.000 0.763 394 L CB -0.597 41.523 42.059 0.101 0.000 0.908 394 L HN 0.055 nan 8.230 nan 0.000 0.437 395 H N -0.555 118.594 119.070 0.131 0.000 2.319 395 H HA -0.182 4.373 4.556 -0.001 0.000 0.299 395 H C 2.217 177.633 175.328 0.147 0.000 1.092 395 H CA 2.317 58.455 56.048 0.151 0.000 1.302 395 H CB 0.048 29.862 29.762 0.088 0.000 1.373 395 H HN 0.468 nan 8.280 nan 0.000 0.497 396 Q N -0.981 118.876 119.800 0.096 0.000 2.050 396 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 396 Q C 2.322 178.362 176.000 0.067 0.000 0.980 396 Q CA 2.010 57.828 55.803 0.024 0.000 0.840 396 Q CB -0.099 28.673 28.738 0.056 0.000 0.898 396 Q HN 0.445 nan 8.270 nan 0.000 0.424 397 T N 0.335 114.982 114.554 0.156 0.000 2.699 397 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 397 T C 1.443 176.255 174.700 0.187 0.000 1.036 397 T CA 1.417 63.632 62.100 0.191 0.000 1.147 397 T CB -0.414 68.609 68.868 0.258 0.000 0.862 397 T HN 0.320 nan 8.240 nan 0.000 0.446 398 Y N 1.576 121.883 120.300 0.012 0.000 2.242 398 Y HA 0.068 4.617 4.550 -0.001 0.000 0.291 398 Y C 1.987 177.897 175.900 0.016 0.000 1.137 398 Y CA 0.466 58.577 58.100 0.018 0.000 1.181 398 Y CB -0.810 37.679 38.460 0.049 0.000 0.989 398 Y HN 0.171 nan 8.280 nan 0.000 0.527 399 L N -0.416 120.766 121.223 -0.069 0.000 2.083 399 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 399 L C 2.118 178.963 176.870 -0.041 0.000 1.083 399 L CA 1.530 56.269 54.840 -0.168 0.000 0.752 399 L CB -0.310 41.610 42.059 -0.231 0.000 0.899 399 L HN 0.012 nan 8.230 nan 0.000 0.433 400 R N -0.846 119.674 120.500 0.033 0.000 2.334 400 R HA 0.170 4.509 4.340 -0.001 0.000 0.216 400 R C 2.136 178.513 176.300 0.129 0.000 0.905 400 R CA 0.444 56.582 56.100 0.064 0.000 1.064 400 R CB 0.046 30.380 30.300 0.057 0.000 1.046 400 R HN 0.228 nan 8.270 nan 0.000 0.508 401 A N 2.314 125.235 122.820 0.168 0.000 1.908 401 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 401 A C -0.527 177.175 177.584 0.197 0.000 1.181 401 A CA 1.128 53.294 52.037 0.215 0.000 0.627 401 A CB -1.070 18.098 19.000 0.279 0.000 0.818 401 A HN 0.129 nan 8.150 nan 0.000 0.445 402 P HA -0.139 nan 4.420 nan 0.000 0.222 402 P C 0.974 178.339 177.300 0.109 0.000 1.147 402 P CA 1.154 64.326 63.100 0.121 0.000 0.790 402 P CB 0.015 31.765 31.700 0.083 0.000 0.780 403 Q N -2.593 117.270 119.800 0.105 0.000 2.282 403 Q HA 0.023 4.362 4.340 -0.001 0.000 0.206 403 Q C 0.579 176.639 176.000 0.100 0.000 0.878 403 Q CA 0.113 55.965 55.803 0.081 0.000 0.944 403 Q CB -0.807 27.956 28.738 0.042 0.000 1.100 403 Q HN 0.381 nan 8.270 nan 0.000 0.509 404 H N 1.685 120.787 119.070 0.053 0.000 3.094 404 H HA 0.117 4.672 4.556 -0.001 0.000 0.320 404 H C 0.989 176.349 175.328 0.053 0.000 1.000 404 H CA 0.860 56.939 56.048 0.053 0.000 1.413 404 H CB 1.020 30.819 29.762 0.062 0.000 1.405 404 H HN 0.223 nan 8.280 nan 0.000 0.586 405 A N 4.838 127.788 122.820 0.216 0.000 2.076 405 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 405 A C 1.001 178.731 177.584 0.243 0.000 1.160 405 A CA 1.111 53.261 52.037 0.188 0.000 0.653 405 A CB 0.017 19.080 19.000 0.105 0.000 0.801 405 A HN 0.686 nan 8.150 nan 0.000 0.455 406 Q N -0.544 119.490 119.800 0.390 0.000 2.325 406 Q HA 0.461 4.800 4.340 -0.001 0.000 0.262 406 Q C 0.041 176.070 176.000 0.050 0.000 0.968 406 Q CA -0.098 55.790 55.803 0.142 0.000 0.877 406 Q CB 1.532 30.296 28.738 0.042 0.000 1.253 406 Q HN 0.316 nan 8.270 nan 0.000 0.448 407 Q N 0.542 120.387 119.800 0.075 0.000 2.127 407 Q HA 0.218 4.558 4.340 -0.001 0.000 0.222 407 Q C 0.468 176.524 176.000 0.093 0.000 0.794 407 Q CA 0.091 55.947 55.803 0.087 0.000 1.010 407 Q CB 1.085 29.882 28.738 0.099 0.000 1.170 407 Q HN 0.534 nan 8.270 nan 0.000 0.479 408 S N 0.727 116.475 115.700 0.080 0.000 2.387 408 S HA 0.012 4.482 4.470 -0.001 0.000 0.226 408 S C 1.927 176.599 174.600 0.119 0.000 1.026 408 S CA 0.668 58.921 58.200 0.087 0.000 0.972 408 S CB 0.073 63.317 63.200 0.073 0.000 0.814 408 S HN 0.322 nan 8.310 nan 0.000 0.477 409 I N 1.256 121.906 120.570 0.133 0.000 2.202 409 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 409 I C 2.728 179.097 176.117 0.419 0.000 1.091 409 I CA 1.166 62.617 61.300 0.253 0.000 1.368 409 I CB -0.291 37.787 38.000 0.131 0.000 1.058 409 I HN 0.176 nan 8.210 nan 0.000 0.410 410 R N 0.493 121.210 120.500 0.361 0.000 2.083 410 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 410 R C 2.311 178.721 176.300 0.182 0.000 1.137 410 R CA 1.398 57.684 56.100 0.310 0.000 0.951 410 R CB -0.318 30.130 30.300 0.247 0.000 0.851 410 R HN 0.331 nan 8.270 nan 0.000 0.434 411 E N 0.792 121.081 120.200 0.148 0.000 2.070 411 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 411 E C 1.836 178.497 176.600 0.101 0.000 1.004 411 E CA 1.232 57.693 56.400 0.103 0.000 0.805 411 E CB -0.183 29.567 29.700 0.084 0.000 0.744 411 E HN 0.282 nan 8.360 nan 0.000 0.451 412 K N -0.096 120.375 120.400 0.119 0.000 2.044 412 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 412 K C 1.557 178.175 176.600 0.030 0.000 1.049 412 K CA 1.372 57.697 56.287 0.064 0.000 0.927 412 K CB -0.233 32.277 32.500 0.017 0.000 0.713 412 K HN 0.109 nan 8.250 nan 0.000 0.443 413 Y N 0.751 121.067 120.300 0.026 0.000 2.465 413 Y HA 0.084 4.633 4.550 -0.001 0.000 0.311 413 Y C 1.369 177.252 175.900 -0.027 0.000 1.204 413 Y CA 0.339 58.424 58.100 -0.025 0.000 1.272 413 Y CB 0.375 38.696 38.460 -0.233 0.000 1.083 413 Y HN 0.058 nan 8.280 nan 0.000 0.508 414 K N -0.489 119.969 120.400 0.097 0.000 2.284 414 K HA -0.028 4.291 4.320 -0.001 0.000 0.198 414 K C 0.709 177.337 176.600 0.046 0.000 1.048 414 K CA -0.068 56.252 56.287 0.054 0.000 0.987 414 K CB 0.083 32.607 32.500 0.040 0.000 0.800 414 K HN 0.078 nan 8.250 nan 0.000 0.486 415 N N 1.291 120.023 118.700 0.053 0.000 2.294 415 N HA -0.098 4.641 4.740 -0.001 0.000 0.248 415 N C 0.786 176.266 175.510 -0.051 0.000 1.242 415 N CA 0.381 53.428 53.050 -0.006 0.000 0.848 415 N CB 0.987 39.464 38.487 -0.017 0.000 1.084 415 N HN 0.110 nan 8.380 nan 0.000 0.457 416 S N 2.995 118.629 115.700 -0.110 0.000 2.442 416 S HA -0.183 4.286 4.470 -0.001 0.000 0.236 416 S C 1.679 176.070 174.600 -0.349 0.000 1.007 416 S CA 1.118 59.212 58.200 -0.178 0.000 0.965 416 S CB -0.136 62.973 63.200 -0.151 0.000 0.773 416 S HN 0.751 nan 8.310 nan 0.000 0.504 417 K N 0.806 120.989 120.400 -0.362 0.000 2.074 417 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 417 K C 0.560 176.798 176.600 -0.604 0.000 1.048 417 K CA 1.597 57.561 56.287 -0.539 0.000 0.926 417 K CB -0.284 31.823 32.500 -0.655 0.000 0.713 417 K HN 0.562 nan 8.250 nan 0.000 0.444 418 Y N -0.415 119.807 120.300 -0.129 0.000 2.658 418 Y HA 0.201 4.750 4.550 -0.001 0.000 0.276 418 Y C -0.477 175.552 175.900 0.216 0.000 1.167 418 Y CA -0.196 57.948 58.100 0.074 0.000 1.230 418 Y CB -0.126 38.280 38.460 -0.091 0.000 1.144 418 Y HN 0.221 nan 8.280 nan 0.000 0.529 419 H N -1.598 117.519 119.070 0.078 0.000 3.047 419 H HA -0.172 4.383 4.556 -0.001 0.000 0.263 419 H C 1.764 177.124 175.328 0.054 0.000 1.168 419 H CA 0.676 56.756 56.048 0.053 0.000 1.152 419 H CB -1.518 28.278 29.762 0.056 0.000 1.278 419 H HN 0.533 nan 8.280 nan 0.000 0.339 420 G N -0.456 108.422 108.800 0.130 0.000 2.203 420 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.263 420 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.263 420 G C 1.293 176.224 174.900 0.052 0.000 1.012 420 G CA 1.114 46.260 45.100 0.077 0.000 0.749 420 G HN 1.214 nan 8.290 nan 0.000 0.512 421 V N -1.308 118.652 119.914 0.077 0.000 2.720 421 V HA -0.091 4.028 4.120 -0.001 0.000 0.256 421 V C 2.672 178.639 176.094 -0.212 0.000 1.082 421 V CA 2.658 64.950 62.300 -0.012 0.000 1.101 421 V CB -0.712 31.133 31.823 0.037 0.000 0.693 421 V HN 1.243 nan 8.190 nan 0.000 0.479 422 S N 0.235 115.707 115.700 -0.380 0.000 2.515 422 S HA 0.120 4.590 4.470 -0.001 0.000 0.231 422 S C 1.675 176.185 174.600 -0.149 0.000 0.987 422 S CA 1.147 58.996 58.200 -0.585 0.000 0.936 422 S CB -0.627 62.166 63.200 -0.679 0.000 0.766 422 S HN 0.615 nan 8.310 nan 0.000 0.528 423 L N 0.695 121.880 121.223 -0.063 0.000 2.492 423 L HA 0.304 4.644 4.340 -0.001 0.000 0.223 423 L C 0.850 177.731 176.870 0.019 0.000 1.132 423 L CA 0.006 54.844 54.840 -0.003 0.000 0.850 423 L CB -0.358 41.705 42.059 0.007 0.000 0.966 423 L HN 0.268 nan 8.230 nan 0.000 0.454 424 L N 0.101 121.343 121.223 0.032 0.000 2.476 424 L HA 0.004 4.343 4.340 -0.001 0.000 0.264 424 L C 0.012 176.922 176.870 0.066 0.000 1.224 424 L CA 0.100 54.977 54.840 0.062 0.000 0.821 424 L CB 0.166 42.283 42.059 0.097 0.000 1.101 424 L HN 0.162 nan 8.230 nan 0.000 0.488 425 N N 1.455 120.176 118.700 0.035 0.000 2.426 425 N HA 0.282 5.021 4.740 -0.001 0.000 0.275 425 N C -2.404 173.065 175.510 -0.068 0.000 1.019 425 N CA -1.155 51.880 53.050 -0.026 0.000 0.941 425 N CB 0.854 39.328 38.487 -0.022 0.000 1.123 425 N HN 0.395 nan 8.380 nan 0.000 0.486 426 P HA 0.102 nan 4.420 nan 0.000 0.268 426 P C -2.585 174.656 177.300 -0.098 0.000 1.205 426 P CA -0.942 61.874 63.100 -0.475 0.000 0.771 426 P CB -0.127 30.973 31.700 -1.001 0.000 0.858 427 P HA 0.000 nan 4.420 nan 0.000 0.268 427 P C 1.016 178.442 177.300 0.210 0.000 1.204 427 P CA 0.122 63.335 63.100 0.188 0.000 0.768 427 P CB 0.700 32.610 31.700 0.351 0.000 0.842 428 E N 2.051 122.331 120.200 0.134 0.000 2.085 428 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 428 E C 0.280 177.010 176.600 0.217 0.000 0.994 428 E CA 0.987 57.456 56.400 0.116 0.000 0.801 428 E CB -0.503 29.240 29.700 0.071 0.000 0.743 428 E HN 0.581 nan 8.360 nan 0.000 0.453 429 T N -2.877 111.813 114.554 0.226 0.000 2.883 429 T HA 0.465 4.815 4.350 -0.001 0.000 0.301 429 T C 0.605 175.335 174.700 0.051 0.000 1.158 429 T CA -0.877 61.326 62.100 0.170 0.000 1.007 429 T CB 1.569 70.497 68.868 0.100 0.000 1.186 429 T HN 0.038 nan 8.240 nan 0.000 0.499 430 L N 0.511 121.625 121.223 -0.182 0.000 2.168 430 L HA 0.270 4.609 4.340 -0.001 0.000 0.203 430 L C 0.422 177.109 176.870 -0.306 0.000 1.078 430 L CA 0.343 54.955 54.840 -0.379 0.000 0.780 430 L CB -0.574 41.206 42.059 -0.465 0.000 0.939 430 L HN 0.927 nan 8.230 nan 0.000 0.451 431 N N -0.422 118.196 118.700 -0.136 0.000 2.753 431 N HA -0.126 4.613 4.740 -0.001 0.000 0.252 431 N C -0.311 175.135 175.510 -0.105 0.000 1.071 431 N CA 0.153 53.164 53.050 -0.066 0.000 0.690 431 N CB -1.504 37.001 38.487 0.031 0.000 0.906 431 N HN 0.186 nan 8.380 nan 0.000 0.552 432 V N 0.000 119.844 119.914 -0.117 0.000 2.409 432 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 432 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 432 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556