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 2fyd_1_D DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YcGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT cS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.862 176.870 -0.013 0.000 1.165 131 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 131 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 132 T N 1.181 115.729 114.554 -0.010 0.000 2.944 132 T HA 0.746 5.095 4.350 -0.002 0.000 0.284 132 T C -0.261 174.432 174.700 -0.012 0.000 1.010 132 T CA 0.134 62.228 62.100 -0.009 0.000 1.025 132 T CB 1.536 70.402 68.868 -0.004 0.000 1.079 132 T HN 0.424 nan 8.240 nan 0.000 0.516 133 A N 0.901 123.712 122.820 -0.015 0.000 2.462 133 A HA 0.358 4.677 4.320 -0.002 0.000 0.243 133 A C 0.746 178.323 177.584 -0.011 0.000 1.076 133 A CA -0.484 51.540 52.037 -0.023 0.000 0.773 133 A CB -0.441 18.541 19.000 -0.029 0.000 1.010 133 A HN 0.994 nan 8.150 nan 0.000 0.493 134 c N 3.464 122.058 118.600 -0.011 0.000 2.700 134 c HA 0.373 4.942 4.570 -0.002 0.000 0.397 134 c C -1.132 172.968 174.090 0.016 0.000 1.301 134 c CA -0.471 55.866 56.329 0.013 0.000 2.219 134 c CB -0.506 42.024 42.510 0.033 0.000 2.699 134 c HN 0.802 nan 8.230 nan 0.000 0.669 135 P HA 0.108 nan 4.420 nan 0.000 0.272 135 P C 0.359 177.688 177.300 0.049 0.000 1.240 135 P CA 0.154 63.274 63.100 0.033 0.000 0.791 135 P CB 0.610 32.330 31.700 0.034 0.000 0.978 136 E N 0.589 120.820 120.200 0.051 0.000 2.049 136 E HA -0.204 4.145 4.350 -0.002 0.000 0.198 136 E C 0.610 177.259 176.600 0.082 0.000 1.007 136 E CA 1.530 57.971 56.400 0.069 0.000 0.809 136 E CB -0.075 29.662 29.700 0.062 0.000 0.749 136 E HN 0.648 nan 8.360 nan 0.000 0.450 137 E N -0.349 119.893 120.200 0.069 0.000 2.199 137 E HA 0.304 4.653 4.350 -0.002 0.000 0.269 137 E C -1.116 175.509 176.600 0.041 0.000 0.899 137 E CA -0.577 55.861 56.400 0.062 0.000 0.772 137 E CB 1.466 31.212 29.700 0.077 0.000 1.155 137 E HN 0.073 nan 8.360 nan 0.000 0.408 138 S N 3.922 119.632 115.700 0.018 0.000 2.562 138 S HA 0.168 4.637 4.470 -0.002 0.000 0.281 138 S C -1.435 173.162 174.600 -0.005 0.000 1.333 138 S CA -1.062 57.142 58.200 0.007 0.000 1.052 138 S CB 0.844 64.036 63.200 -0.012 0.000 0.884 138 S HN 0.596 nan 8.310 nan 0.000 0.506 139 P HA 0.152 nan 4.420 nan 0.000 0.255 139 P C 0.741 178.040 177.300 -0.001 0.000 1.248 139 P CA 0.256 63.362 63.100 0.010 0.000 0.807 139 P CB 0.078 31.788 31.700 0.018 0.000 1.150 140 L N -1.166 120.048 121.223 -0.016 0.000 2.558 140 L HA 0.100 4.439 4.340 -0.002 0.000 0.225 140 L C 0.694 177.533 176.870 -0.052 0.000 1.128 140 L CA -0.275 54.550 54.840 -0.025 0.000 0.868 140 L CB -0.416 41.631 42.059 -0.020 0.000 1.006 140 L HN -0.079 nan 8.230 nan 0.000 0.454 141 L N 0.471 121.642 121.223 -0.088 0.000 2.490 141 L HA -0.037 4.302 4.340 -0.002 0.000 0.274 141 L C 1.217 178.060 176.870 -0.045 0.000 1.201 141 L CA 0.629 55.381 54.840 -0.146 0.000 0.869 141 L CB 1.055 42.875 42.059 -0.398 0.000 1.123 141 L HN -0.047 nan 8.230 nan 0.000 0.484 142 V N 0.457 120.353 119.914 -0.029 0.000 3.565 142 V HA 0.655 4.774 4.120 -0.002 0.000 0.260 142 V C 1.067 177.205 176.094 0.074 0.000 1.231 142 V CA 0.696 63.007 62.300 0.019 0.000 1.100 142 V CB -0.215 31.602 31.823 -0.011 0.000 0.807 142 V HN 1.082 nan 8.190 nan 0.000 0.454 143 G N 1.331 110.209 108.800 0.131 0.000 2.503 143 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.235 143 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.235 143 G C -2.621 172.316 174.900 0.062 0.000 1.179 143 G CA -0.183 45.027 45.100 0.184 0.000 0.944 143 G HN 0.643 nan 8.290 nan 0.000 0.580 144 P HA 0.408 nan 4.420 nan 0.000 0.268 144 P C -0.366 176.910 177.300 -0.039 0.000 1.205 144 P CA 0.562 63.642 63.100 -0.033 0.000 0.771 144 P CB 0.629 32.294 31.700 -0.058 0.000 0.858 145 M N 1.986 121.551 119.600 -0.059 0.000 2.644 145 M HA 0.386 4.865 4.480 -0.002 0.000 0.304 145 M C -0.376 175.876 176.300 -0.080 0.000 1.215 145 M CA -1.251 54.013 55.300 -0.060 0.000 0.871 145 M CB 2.152 34.711 32.600 -0.068 0.000 1.740 145 M HN 0.128 nan 8.290 nan 0.000 0.464 146 L N 3.237 124.427 121.223 -0.054 0.000 2.265 146 L HA 0.491 4.830 4.340 -0.002 0.000 0.288 146 L C -1.338 175.458 176.870 -0.123 0.000 1.058 146 L CA -0.004 54.794 54.840 -0.070 0.000 0.809 146 L CB 0.342 42.387 42.059 -0.024 0.000 1.179 146 L HN 0.442 nan 8.230 nan 0.000 0.429 147 I N 5.423 125.832 120.570 -0.269 0.000 2.390 147 I HA 0.455 4.624 4.170 -0.002 0.000 0.283 147 I C -0.164 175.555 176.117 -0.664 0.000 1.016 147 I CA -0.235 60.716 61.300 -0.581 0.000 1.151 147 I CB 0.834 38.462 38.000 -0.619 0.000 1.293 147 I HN 0.689 nan 8.210 nan 0.000 0.458 148 E N 5.147 124.996 120.200 -0.585 0.000 2.343 148 E HA 0.506 4.855 4.350 -0.002 0.000 0.270 148 E C -1.204 174.981 176.600 -0.693 0.000 0.895 148 E CA -0.581 55.432 56.400 -0.645 0.000 0.767 148 E CB 2.653 32.228 29.700 -0.208 0.000 1.248 148 E HN 0.338 nan 8.360 nan 0.000 0.440 149 F N 1.398 121.268 119.950 -0.134 0.000 2.831 149 F HA 0.329 4.854 4.527 -0.002 0.000 0.355 149 F C 0.980 176.686 175.800 -0.157 0.000 1.341 149 F CA -0.378 57.350 58.000 -0.453 0.000 1.201 149 F CB 0.243 38.824 39.000 -0.698 0.000 1.058 149 F HN 0.241 nan 8.300 nan 0.000 0.514 150 N N 1.230 120.008 118.700 0.129 0.000 2.511 150 N HA 0.146 4.885 4.740 -0.002 0.000 0.190 150 N C 0.807 176.431 175.510 0.189 0.000 1.037 150 N CA 0.410 53.545 53.050 0.141 0.000 0.895 150 N CB 0.504 39.033 38.487 0.070 0.000 1.149 150 N HN 0.359 nan 8.380 nan 0.000 0.437 151 I N 1.623 122.296 120.570 0.171 0.000 2.505 151 I HA 0.313 4.482 4.170 -0.002 0.000 0.287 151 I C -2.465 173.711 176.117 0.098 0.000 1.104 151 I CA -1.558 59.797 61.300 0.092 0.000 1.387 151 I CB 0.294 38.295 38.000 0.002 0.000 1.404 151 I HN -0.212 nan 8.210 nan 0.000 0.528 152 P HA 0.115 nan 4.420 nan 0.000 0.272 152 P C -0.376 176.780 177.300 -0.239 0.000 1.223 152 P CA -0.353 62.702 63.100 -0.074 0.000 0.784 152 P CB 1.177 32.862 31.700 -0.026 0.000 0.923 153 V N 0.221 119.891 119.914 -0.407 0.000 2.630 153 V HA 0.572 4.691 4.120 -0.002 0.000 0.305 153 V C -0.721 175.237 176.094 -0.226 0.000 1.046 153 V CA -0.641 61.425 62.300 -0.390 0.000 0.934 153 V CB 1.838 33.338 31.823 -0.539 0.000 1.003 153 V HN 0.359 nan 8.190 nan 0.000 0.451 154 D N 3.760 124.060 120.400 -0.166 0.000 2.414 154 D HA 0.352 4.991 4.640 -0.002 0.000 0.232 154 D C 0.958 177.222 176.300 -0.058 0.000 1.070 154 D CA -0.315 53.630 54.000 -0.092 0.000 0.839 154 D CB 1.446 42.205 40.800 -0.069 0.000 1.079 154 D HN 0.613 nan 8.370 nan 0.000 0.521 155 L N 2.944 124.142 121.223 -0.041 0.000 2.187 155 L HA -0.163 4.176 4.340 -0.002 0.000 0.213 155 L C 2.106 178.976 176.870 0.001 0.000 1.100 155 L CA 0.756 55.594 54.840 -0.004 0.000 0.765 155 L CB -0.232 41.828 42.059 0.002 0.000 0.904 155 L HN 0.301 nan 8.230 nan 0.000 0.437 156 K N 0.002 120.395 120.400 -0.010 0.000 2.057 156 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 156 K C 2.073 178.672 176.600 -0.003 0.000 1.049 156 K CA 1.000 57.284 56.287 -0.006 0.000 0.931 156 K CB -0.620 31.875 32.500 -0.008 0.000 0.714 156 K HN 0.192 nan 8.250 nan 0.000 0.440 157 L N 1.033 122.252 121.223 -0.006 0.000 2.012 157 L HA -0.171 4.167 4.340 -0.002 0.000 0.210 157 L C 2.377 179.263 176.870 0.027 0.000 1.073 157 L CA 1.402 56.244 54.840 0.004 0.000 0.748 157 L CB -0.816 41.236 42.059 -0.011 0.000 0.891 157 L HN -0.080 nan 8.230 nan 0.000 0.431 158 V N -0.471 119.470 119.914 0.044 0.000 2.343 158 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 158 V C 2.489 178.593 176.094 0.017 0.000 1.051 158 V CA 1.601 63.944 62.300 0.073 0.000 1.036 158 V CB -0.481 31.410 31.823 0.113 0.000 0.654 158 V HN 0.455 nan 8.190 nan 0.000 0.451 159 E N -0.256 119.946 120.200 0.004 0.000 2.085 159 E HA -0.289 4.060 4.350 -0.002 0.000 0.194 159 E C 2.367 178.953 176.600 -0.022 0.000 0.994 159 E CA 1.596 57.984 56.400 -0.021 0.000 0.801 159 E CB -0.073 29.619 29.700 -0.012 0.000 0.743 159 E HN 0.682 nan 8.360 nan 0.000 0.453 160 Q N -0.228 119.567 119.800 -0.009 0.000 2.167 160 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 160 Q C 2.001 177.994 176.000 -0.011 0.000 0.970 160 Q CA 0.933 56.730 55.803 -0.009 0.000 0.855 160 Q CB 0.051 28.787 28.738 -0.003 0.000 0.911 160 Q HN 0.340 nan 8.270 nan 0.000 0.438 161 Q N 0.114 119.908 119.800 -0.009 0.000 2.378 161 Q HA 0.013 4.352 4.340 -0.002 0.000 0.205 161 Q C 0.097 176.074 176.000 -0.038 0.000 0.954 161 Q CA 0.457 56.249 55.803 -0.018 0.000 0.901 161 Q CB 0.418 29.149 28.738 -0.011 0.000 0.981 161 Q HN 0.274 nan 8.270 nan 0.000 0.483 162 N N 0.686 119.359 118.700 -0.046 0.000 2.765 162 N HA 0.123 4.862 4.740 -0.002 0.000 0.277 162 N C -2.247 173.232 175.510 -0.053 0.000 1.750 162 N CA -0.769 52.242 53.050 -0.065 0.000 0.827 162 N CB 1.302 39.722 38.487 -0.111 0.000 1.200 162 N HN 0.117 nan 8.380 nan 0.000 0.494 163 P HA -0.062 nan 4.420 nan 0.000 0.223 163 P C 0.790 178.094 177.300 0.006 0.000 1.151 163 P CA 0.880 63.972 63.100 -0.013 0.000 0.787 163 P CB 0.578 32.274 31.700 -0.006 0.000 0.788 164 K N -0.358 120.065 120.400 0.039 0.000 2.432 164 K HA 0.080 4.399 4.320 -0.002 0.000 0.196 164 K C 0.600 177.280 176.600 0.133 0.000 1.038 164 K CA 0.173 56.526 56.287 0.111 0.000 0.986 164 K CB -0.518 32.134 32.500 0.253 0.000 0.782 164 K HN 0.032 nan 8.250 nan 0.000 0.485 165 V N 2.508 122.450 119.914 0.046 0.000 2.508 165 V HA 0.061 4.179 4.120 -0.002 0.000 0.281 165 V C 0.387 176.459 176.094 -0.037 0.000 1.041 165 V CA -0.296 62.003 62.300 -0.001 0.000 1.016 165 V CB 0.863 32.580 31.823 -0.176 0.000 0.984 165 V HN 0.162 nan 8.190 nan 0.000 0.478 166 K N 3.201 123.575 120.400 -0.043 0.000 2.132 166 K HA 0.514 4.833 4.320 -0.002 0.000 0.241 166 K C -0.392 176.172 176.600 -0.061 0.000 1.000 166 K CA -1.101 55.152 56.287 -0.058 0.000 0.911 166 K CB 0.986 33.442 32.500 -0.074 0.000 1.093 166 K HN 0.416 nan 8.250 nan 0.000 0.460 167 L N 1.415 122.603 121.223 -0.059 0.000 2.653 167 L HA -0.040 4.299 4.340 -0.002 0.000 0.288 167 L C 0.929 177.756 176.870 -0.072 0.000 1.243 167 L CA 2.119 56.922 54.840 -0.062 0.000 0.906 167 L CB -0.571 41.450 42.059 -0.063 0.000 1.154 167 L HN 0.929 nan 8.230 nan 0.000 0.498 168 G N 2.538 111.292 108.800 -0.076 0.000 2.141 168 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.231 168 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.231 168 G C 0.964 175.829 174.900 -0.058 0.000 0.984 168 G CA 0.226 45.268 45.100 -0.097 0.000 0.660 168 G HN 2.094 nan 8.290 nan 0.000 0.525 169 G N -0.951 107.860 108.800 0.019 0.000 2.295 169 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.287 169 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.287 169 G C 0.253 175.201 174.900 0.080 0.000 1.055 169 G CA 0.881 46.076 45.100 0.158 0.000 0.922 169 G HN 0.800 nan 8.290 nan 0.000 0.503 170 R N -0.857 119.609 120.500 -0.055 0.000 2.407 170 R HA 0.669 5.008 4.340 -0.002 0.000 0.303 170 R C -0.849 175.319 176.300 -0.219 0.000 0.981 170 R CA -0.789 55.209 56.100 -0.171 0.000 0.905 170 R CB 1.630 31.833 30.300 -0.162 0.000 1.099 170 R HN 0.425 nan 8.270 nan 0.000 0.459 171 Y N -0.036 119.919 120.300 -0.574 0.000 2.479 171 Y HA 0.379 4.928 4.550 -0.002 0.000 0.338 171 Y C -1.323 174.396 175.900 -0.301 0.000 1.055 171 Y CA -0.329 57.502 58.100 -0.449 0.000 1.023 171 Y CB 2.307 40.454 38.460 -0.521 0.000 1.287 171 Y HN 0.496 nan 8.280 nan 0.000 0.447 172 T N 7.562 121.491 114.554 -1.042 0.000 2.991 172 T HA 0.386 4.735 4.350 -0.002 0.000 0.303 172 T C -2.945 171.208 174.700 -0.912 0.000 1.015 172 T CA -1.370 60.306 62.100 -0.706 0.000 1.007 172 T CB 1.834 70.481 68.868 -0.368 0.000 1.034 172 T HN 0.361 nan 8.240 nan 0.000 0.446 173 P HA 0.148 nan 4.420 nan 0.000 0.266 173 P C 0.780 177.972 177.300 -0.181 0.000 1.195 173 P CA -0.135 62.824 63.100 -0.236 0.000 0.768 173 P CB 0.388 32.098 31.700 0.015 0.000 0.838 174 M N -0.365 119.173 119.600 -0.104 0.000 2.337 174 M HA 0.218 4.697 4.480 -0.002 0.000 0.256 174 M C 0.094 176.376 176.300 -0.029 0.000 1.075 174 M CA 0.728 55.984 55.300 -0.074 0.000 1.024 174 M CB 0.174 32.737 32.600 -0.062 0.000 1.429 174 M HN -0.011 nan 8.290 nan 0.000 0.497 175 D N 1.635 122.032 120.400 -0.005 0.000 2.271 175 D HA 0.111 4.750 4.640 -0.002 0.000 0.206 175 D C 0.742 177.044 176.300 0.005 0.000 0.967 175 D CA 0.791 54.796 54.000 0.009 0.000 0.867 175 D CB 0.651 41.470 40.800 0.031 0.000 0.960 175 D HN 0.643 nan 8.370 nan 0.000 0.509 176 c N -1.391 117.210 118.600 0.001 0.000 3.295 176 c HA 0.635 5.204 4.570 -0.002 0.000 0.341 176 c C -0.733 173.351 174.090 -0.010 0.000 1.418 176 c CA -1.472 54.856 56.329 -0.001 0.000 1.240 176 c CB 0.547 43.064 42.510 0.012 0.000 1.562 176 c HN -0.029 nan 8.230 nan 0.000 0.457 177 I N 2.421 122.982 120.570 -0.016 0.000 2.315 177 I HA 0.452 4.621 4.170 -0.002 0.000 0.291 177 I C 0.516 176.614 176.117 -0.032 0.000 1.006 177 I CA 0.286 61.571 61.300 -0.025 0.000 1.265 177 I CB 1.516 39.497 38.000 -0.031 0.000 1.387 177 I HN 0.767 nan 8.210 nan 0.000 0.475 178 S N 7.612 123.298 115.700 -0.024 0.000 2.499 178 S HA 0.429 4.898 4.470 -0.002 0.000 0.279 178 S C -1.195 173.333 174.600 -0.120 0.000 1.219 178 S CA -1.357 56.814 58.200 -0.049 0.000 1.062 178 S CB 1.048 64.282 63.200 0.056 0.000 0.978 178 S HN 0.522 nan 8.310 nan 0.000 0.489 179 P HA 0.071 nan 4.420 nan 0.000 0.240 179 P C -0.509 176.642 177.300 -0.248 0.000 1.190 179 P CA 0.309 63.237 63.100 -0.287 0.000 0.781 179 P CB -0.019 31.462 31.700 -0.364 0.000 0.931 180 H N 1.525 120.616 119.070 0.034 0.000 2.820 180 H HA 0.309 4.864 4.556 -0.002 0.000 0.278 180 H C 0.108 175.502 175.328 0.109 0.000 1.142 180 H CA -0.201 55.876 56.048 0.049 0.000 1.346 180 H CB 0.371 30.157 29.762 0.040 0.000 1.438 180 H HN 0.097 nan 8.280 nan 0.000 0.473 181 K N 3.330 123.850 120.400 0.200 0.000 2.296 181 K HA 0.320 4.639 4.320 -0.002 0.000 0.257 181 K C -0.569 176.218 176.600 0.312 0.000 1.088 181 K CA -0.428 56.020 56.287 0.269 0.000 0.980 181 K CB 1.060 33.648 32.500 0.147 0.000 1.430 181 K HN 0.227 nan 8.250 nan 0.000 0.441 182 V N 2.065 122.184 119.914 0.341 0.000 2.398 182 V HA 0.465 4.584 4.120 -0.002 0.000 0.286 182 V C 0.012 176.084 176.094 -0.036 0.000 1.026 182 V CA -1.093 61.277 62.300 0.116 0.000 0.868 182 V CB 1.400 33.301 31.823 0.130 0.000 0.982 182 V HN 0.708 nan 8.190 nan 0.000 0.443 183 A N 5.852 128.325 122.820 -0.578 0.000 2.260 183 A HA 0.831 5.150 4.320 -0.002 0.000 0.314 183 A C -0.619 176.817 177.584 -0.246 0.000 1.257 183 A CA -0.390 51.236 52.037 -0.685 0.000 0.871 183 A CB 0.253 18.512 19.000 -1.235 0.000 1.166 183 A HN 0.773 nan 8.150 nan 0.000 0.522 184 I N 4.034 124.623 120.570 0.032 0.000 2.312 184 I HA 0.239 4.408 4.170 -0.002 0.000 0.290 184 I C -0.488 175.683 176.117 0.091 0.000 1.008 184 I CA -0.047 61.299 61.300 0.078 0.000 1.226 184 I CB 1.084 39.224 38.000 0.234 0.000 1.371 184 I HN 0.413 nan 8.210 nan 0.000 0.468 185 I N 7.842 128.421 120.570 0.015 0.000 2.336 185 I HA 0.404 4.573 4.170 -0.002 0.000 0.292 185 I C -0.043 176.137 176.117 0.105 0.000 0.991 185 I CA -0.438 60.916 61.300 0.091 0.000 1.227 185 I CB 1.097 39.165 38.000 0.114 0.000 1.366 185 I HN 0.399 nan 8.210 nan 0.000 0.466 186 I N 8.258 128.857 120.570 0.048 0.000 2.382 186 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 186 I C -2.280 173.917 176.117 0.133 0.000 1.002 186 I CA -1.878 59.424 61.300 0.004 0.000 1.135 186 I CB 2.406 40.255 38.000 -0.252 0.000 1.288 186 I HN 0.268 nan 8.210 nan 0.000 0.448 187 P HA 0.221 nan 4.420 nan 0.000 0.276 187 P C -1.154 176.415 177.300 0.449 0.000 1.230 187 P CA 0.050 63.340 63.100 0.317 0.000 0.776 187 P CB 1.029 32.932 31.700 0.338 0.000 0.888 188 F N 2.888 123.013 119.950 0.291 0.000 2.641 188 F HA 0.623 5.149 4.527 -0.001 0.000 0.308 188 F C -1.070 174.907 175.800 0.295 0.000 1.105 188 F CA -0.831 57.301 58.000 0.219 0.000 0.964 188 F CB 2.264 41.310 39.000 0.076 0.000 1.294 188 F HN 0.315 nan 8.300 nan 0.000 0.442 189 R N 4.615 124.858 120.500 -0.428 0.000 2.937 189 R HA 0.232 4.571 4.340 -0.002 0.000 0.273 189 R C -0.968 174.936 176.300 -0.659 0.000 1.176 189 R CA -0.382 55.528 56.100 -0.316 0.000 1.132 189 R CB 0.881 31.260 30.300 0.132 0.000 1.270 189 R HN 0.851 nan 8.270 nan 0.000 0.425 190 N N 2.149 120.484 118.700 -0.608 0.000 2.740 190 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 190 N C -1.041 174.138 175.510 -0.553 0.000 1.062 190 N CA 0.905 53.699 53.050 -0.425 0.000 0.704 190 N CB -0.074 38.267 38.487 -0.244 0.000 0.968 190 N HN 0.638 nan 8.380 nan 0.000 0.547 191 R N 0.233 120.211 120.500 -0.871 0.000 2.776 191 R HA 0.151 4.490 4.340 -0.002 0.000 0.391 191 R C 0.991 177.260 176.300 -0.051 0.000 1.116 191 R CA -0.336 55.446 56.100 -0.532 0.000 1.056 191 R CB 0.555 30.538 30.300 -0.529 0.000 1.369 191 R HN 0.370 nan 8.270 nan 0.000 0.590 192 Q N 1.093 120.946 119.800 0.089 0.000 2.124 192 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 192 Q C 1.408 177.482 176.000 0.124 0.000 0.977 192 Q CA 1.765 57.703 55.803 0.226 0.000 0.850 192 Q CB 0.322 29.160 28.738 0.167 0.000 0.901 192 Q HN 0.151 nan 8.270 nan 0.000 0.429 193 E N -0.586 119.650 120.200 0.060 0.000 2.077 193 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 193 E C 1.988 178.766 176.600 0.296 0.000 0.989 193 E CA 1.246 57.714 56.400 0.114 0.000 0.800 193 E CB -0.339 29.424 29.700 0.105 0.000 0.746 193 E HN 0.540 nan 8.360 nan 0.000 0.452 194 H N 0.678 119.837 119.070 0.148 0.000 2.353 194 H HA -0.040 4.515 4.556 -0.002 0.000 0.300 194 H C 2.201 177.679 175.328 0.251 0.000 1.090 194 H CA 0.647 56.806 56.048 0.184 0.000 1.327 194 H CB -0.611 29.179 29.762 0.047 0.000 1.383 194 H HN 0.082 nan 8.280 nan 0.000 0.508 195 L N 0.647 122.063 121.223 0.321 0.000 2.079 195 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 195 L C 2.029 179.022 176.870 0.206 0.000 1.081 195 L CA 1.580 56.541 54.840 0.203 0.000 0.752 195 L CB -0.210 41.871 42.059 0.036 0.000 0.896 195 L HN 0.275 nan 8.230 nan 0.000 0.433 196 K N -1.019 119.462 120.400 0.134 0.000 2.063 196 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 196 K C 1.958 178.618 176.600 0.100 0.000 1.048 196 K CA 1.809 58.121 56.287 0.042 0.000 0.928 196 K CB -0.332 32.100 32.500 -0.114 0.000 0.713 196 K HN 0.294 nan 8.250 nan 0.000 0.442 197 Y N -0.867 119.591 120.300 0.262 0.000 2.200 197 Y HA -0.260 4.289 4.550 -0.002 0.000 0.290 197 Y C 2.333 178.512 175.900 0.465 0.000 1.137 197 Y CA 1.090 59.413 58.100 0.372 0.000 1.163 197 Y CB -0.270 38.442 38.460 0.420 0.000 0.988 197 Y HN 0.235 nan 8.280 nan 0.000 0.518 198 W N 0.735 122.257 121.300 0.370 0.000 2.333 198 W HA -0.261 4.398 4.660 -0.002 0.000 0.316 198 W C 1.879 178.511 176.519 0.188 0.000 1.215 198 W CA 2.057 59.557 57.345 0.259 0.000 1.278 198 W CB -0.503 29.044 29.460 0.145 0.000 1.154 198 W HN -0.031 nan 8.180 nan 0.000 0.486 199 L N -0.877 120.658 121.223 0.520 0.000 2.046 199 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 199 L C 2.415 179.417 176.870 0.219 0.000 1.077 199 L CA 1.690 56.764 54.840 0.390 0.000 0.747 199 L CB -1.472 40.833 42.059 0.409 0.000 0.896 199 L HN 0.094 nan 8.230 nan 0.000 0.432 200 Y N -0.231 120.098 120.300 0.048 0.000 2.165 200 Y HA -0.331 4.218 4.550 -0.002 0.000 0.286 200 Y C 2.271 178.040 175.900 -0.219 0.000 1.155 200 Y CA 1.610 59.638 58.100 -0.120 0.000 1.164 200 Y CB -0.423 37.889 38.460 -0.245 0.000 0.978 200 Y HN 0.069 nan 8.280 nan 0.000 0.513 201 Y N -1.646 118.589 120.300 -0.110 0.000 2.262 201 Y HA -0.128 4.421 4.550 -0.002 0.000 0.295 201 Y C 2.347 178.001 175.900 -0.410 0.000 1.121 201 Y CA 0.440 58.363 58.100 -0.296 0.000 1.144 201 Y CB -0.224 38.150 38.460 -0.144 0.000 1.043 201 Y HN 0.046 nan 8.280 nan 0.000 0.528 202 L N -0.393 120.574 121.223 -0.428 0.000 2.056 202 L HA -0.232 4.107 4.340 -0.002 0.000 0.207 202 L C 2.272 178.819 176.870 -0.539 0.000 1.078 202 L CA 1.852 56.256 54.840 -0.726 0.000 0.749 202 L CB -1.375 39.782 42.059 -1.505 0.000 0.901 202 L HN 0.410 nan 8.230 nan 0.000 0.433 203 H N -0.145 118.755 119.070 -0.283 0.000 2.319 203 H HA -0.106 4.448 4.556 -0.002 0.000 0.299 203 H C -0.324 174.876 175.328 -0.212 0.000 1.092 203 H CA 1.792 57.748 56.048 -0.154 0.000 1.302 203 H CB -1.278 28.473 29.762 -0.018 0.000 1.373 203 H HN 0.280 nan 8.280 nan 0.000 0.497 204 P HA -0.075 nan 4.420 nan 0.000 0.217 204 P C 1.817 178.994 177.300 -0.205 0.000 1.151 204 P CA 0.946 63.948 63.100 -0.163 0.000 0.828 204 P CB -0.043 31.545 31.700 -0.186 0.000 0.788 205 I N -1.149 119.265 120.570 -0.259 0.000 2.142 205 I HA -0.238 3.931 4.170 -0.002 0.000 0.240 205 I C 2.224 178.149 176.117 -0.320 0.000 1.078 205 I CA 1.453 62.578 61.300 -0.292 0.000 1.343 205 I CB -0.723 37.051 38.000 -0.377 0.000 1.046 205 I HN -0.124 nan 8.210 nan 0.000 0.405 206 L N -0.036 120.930 121.223 -0.429 0.000 2.079 206 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 206 L C 2.594 179.317 176.870 -0.245 0.000 1.081 206 L CA 1.471 56.019 54.840 -0.486 0.000 0.752 206 L CB -0.625 40.832 42.059 -1.003 0.000 0.896 206 L HN 0.327 nan 8.230 nan 0.000 0.433 207 Q N -0.501 119.159 119.800 -0.232 0.000 2.123 207 Q HA -0.146 4.193 4.340 -0.002 0.000 0.199 207 Q C 2.361 178.289 176.000 -0.119 0.000 0.966 207 Q CA 1.084 56.696 55.803 -0.318 0.000 0.845 207 Q CB -0.041 28.345 28.738 -0.586 0.000 0.907 207 Q HN 0.398 nan 8.270 nan 0.000 0.439 208 R N 0.510 120.933 120.500 -0.128 0.000 2.120 208 R HA -0.121 4.217 4.340 -0.002 0.000 0.234 208 R C 1.754 178.021 176.300 -0.055 0.000 1.123 208 R CA 1.070 57.120 56.100 -0.084 0.000 0.975 208 R CB 0.022 30.254 30.300 -0.114 0.000 0.866 208 R HN 0.351 nan 8.270 nan 0.000 0.446 209 Q N 0.416 120.177 119.800 -0.065 0.000 2.482 209 Q HA -0.029 4.310 4.340 -0.002 0.000 0.209 209 Q C -0.365 175.678 176.000 0.073 0.000 0.961 209 Q CA 0.098 55.886 55.803 -0.025 0.000 0.945 209 Q CB 0.400 29.101 28.738 -0.061 0.000 1.012 209 Q HN 0.254 nan 8.270 nan 0.000 0.515 210 Q N 0.220 120.098 119.800 0.129 0.000 2.451 210 Q HA -0.199 4.140 4.340 -0.002 0.000 0.305 210 Q C -0.986 175.182 176.000 0.280 0.000 1.345 210 Q CA 0.330 56.268 55.803 0.224 0.000 0.854 210 Q CB -1.878 26.951 28.738 0.151 0.000 1.162 210 Q HN 0.406 nan 8.270 nan 0.000 0.440 211 L N -0.173 121.268 121.223 0.362 0.000 2.344 211 L HA 0.482 4.821 4.340 -0.002 0.000 0.272 211 L C 0.409 177.585 176.870 0.510 0.000 1.035 211 L CA -0.906 54.176 54.840 0.403 0.000 0.807 211 L CB 0.981 43.240 42.059 0.334 0.000 1.237 211 L HN -0.026 nan 8.230 nan 0.000 0.442 212 D N 1.557 122.174 120.400 0.362 0.000 2.467 212 D HA 0.286 4.925 4.640 -0.002 0.000 0.220 212 D C -1.138 175.365 176.300 0.340 0.000 1.103 212 D CA -0.079 54.055 54.000 0.224 0.000 0.886 212 D CB 0.145 41.042 40.800 0.162 0.000 1.025 212 D HN 0.315 nan 8.370 nan 0.000 0.514 213 Y N 0.612 121.054 120.300 0.237 0.000 2.634 213 Y HA 0.864 5.413 4.550 -0.002 0.000 0.340 213 Y C -0.336 175.724 175.900 0.266 0.000 1.058 213 Y CA -1.443 56.819 58.100 0.270 0.000 1.081 213 Y CB 1.328 39.919 38.460 0.218 0.000 1.295 213 Y HN 0.200 nan 8.280 nan 0.000 0.487 214 G N 1.795 110.850 108.800 0.424 0.000 2.682 214 G HA2 0.607 4.566 3.960 -0.002 0.000 0.300 214 G HA3 0.607 4.566 3.960 -0.002 0.000 0.300 214 G C -1.961 173.088 174.900 0.248 0.000 1.391 214 G CA -0.959 44.300 45.100 0.265 0.000 0.990 214 G HN 0.548 nan 8.290 nan 0.000 0.501 215 I N 1.382 121.999 120.570 0.078 0.000 2.336 215 I HA 0.363 4.531 4.170 -0.002 0.000 0.292 215 I C -1.106 174.865 176.117 -0.243 0.000 0.991 215 I CA -1.226 60.122 61.300 0.080 0.000 1.227 215 I CB 0.899 39.047 38.000 0.245 0.000 1.366 215 I HN 0.370 nan 8.210 nan 0.000 0.466 216 Y N 4.916 125.246 120.300 0.050 0.000 2.338 216 Y HA 0.421 4.970 4.550 -0.002 0.000 0.328 216 Y C 0.048 175.938 175.900 -0.016 0.000 0.965 216 Y CA -0.854 57.270 58.100 0.039 0.000 1.208 216 Y CB 1.942 40.412 38.460 0.016 0.000 1.132 216 Y HN 0.198 nan 8.280 nan 0.000 0.469 217 V N 5.752 125.713 119.914 0.079 0.000 2.350 217 V HA 0.296 4.415 4.120 -0.002 0.000 0.276 217 V C -0.204 175.919 176.094 0.048 0.000 1.028 217 V CA -0.629 61.639 62.300 -0.054 0.000 0.860 217 V CB 0.778 32.420 31.823 -0.301 0.000 0.990 217 V HN 0.490 nan 8.190 nan 0.000 0.453 218 I N 4.556 125.190 120.570 0.107 0.000 2.287 218 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 218 I C 0.221 176.457 176.117 0.198 0.000 1.069 218 I CA -0.363 61.016 61.300 0.131 0.000 1.237 218 I CB 0.532 38.596 38.000 0.107 0.000 1.418 218 I HN 0.574 nan 8.210 nan 0.000 0.481 219 N N 5.518 124.341 118.700 0.205 0.000 2.414 219 N HA 0.084 4.823 4.740 -0.002 0.000 0.256 219 N C -0.183 175.465 175.510 0.229 0.000 1.029 219 N CA -0.250 52.998 53.050 0.329 0.000 0.948 219 N CB 0.923 39.601 38.487 0.319 0.000 1.102 219 N HN 0.516 nan 8.380 nan 0.000 0.496 220 Q N 3.098 123.036 119.800 0.229 0.000 2.307 220 Q HA 0.377 4.716 4.340 -0.002 0.000 0.261 220 Q C -0.585 175.500 176.000 0.142 0.000 1.051 220 Q CA -0.675 55.206 55.803 0.130 0.000 0.911 220 Q CB 0.433 29.209 28.738 0.064 0.000 1.227 220 Q HN 0.725 nan 8.270 nan 0.000 0.418 221 A N 3.632 126.520 122.820 0.114 0.000 2.351 221 A HA 0.696 5.014 4.320 -0.002 0.000 0.257 221 A C 0.586 178.222 177.584 0.088 0.000 1.087 221 A CA 0.576 52.676 52.037 0.105 0.000 0.798 221 A CB 0.160 19.216 19.000 0.094 0.000 1.033 221 A HN 1.175 nan 8.150 nan 0.000 0.488 222 G N 0.558 109.406 108.800 0.081 0.000 2.685 222 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.387 222 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.387 222 G C -0.291 174.652 174.900 0.072 0.000 1.324 222 G CA 0.106 45.247 45.100 0.069 0.000 0.878 222 G HN 0.880 nan 8.290 nan 0.000 0.527 223 E N -0.180 120.057 120.200 0.062 0.000 2.734 223 E HA 0.362 4.711 4.350 -0.002 0.000 0.211 223 E C 0.657 177.296 176.600 0.064 0.000 0.991 223 E CA 0.066 56.503 56.400 0.061 0.000 1.065 223 E CB 0.809 30.537 29.700 0.046 0.000 1.047 223 E HN 0.410 nan 8.360 nan 0.000 0.470 224 S N 0.939 116.679 115.700 0.066 0.000 2.652 224 S HA 0.293 4.762 4.470 -0.002 0.000 0.267 224 S C 0.520 175.173 174.600 0.087 0.000 1.201 224 S CA -0.552 57.686 58.200 0.063 0.000 0.996 224 S CB 0.497 63.727 63.200 0.049 0.000 1.054 224 S HN 0.190 nan 8.310 nan 0.000 0.561 225 M N 1.931 121.581 119.600 0.083 0.000 2.252 225 M HA 0.132 4.611 4.480 -0.002 0.000 0.348 225 M C -0.261 176.122 176.300 0.139 0.000 1.334 225 M CA 0.184 55.554 55.300 0.116 0.000 1.071 225 M CB -0.835 31.820 32.600 0.092 0.000 1.763 225 M HN 0.553 nan 8.290 nan 0.000 0.452 226 F N 4.347 124.330 119.950 0.055 0.000 2.563 226 F HA 0.029 4.555 4.527 -0.002 0.000 0.363 226 F C 0.715 176.555 175.800 0.068 0.000 1.123 226 F CA 0.558 58.593 58.000 0.057 0.000 1.307 226 F CB 0.278 39.312 39.000 0.058 0.000 1.115 226 F HN 0.536 nan 8.300 nan 0.000 0.592 227 N N 5.741 124.073 118.700 -0.614 0.000 2.762 227 N HA 0.138 4.876 4.740 -0.002 0.000 0.252 227 N C 0.891 176.126 175.510 -0.457 0.000 1.269 227 N CA -0.341 52.511 53.050 -0.329 0.000 0.799 227 N CB 0.362 38.742 38.487 -0.177 0.000 1.173 227 N HN 0.874 nan 8.380 nan 0.000 0.516 228 R N 2.108 122.455 120.500 -0.256 0.000 2.112 228 R HA -0.178 4.161 4.340 -0.002 0.000 0.242 228 R C 1.518 177.801 176.300 -0.027 0.000 1.137 228 R CA 2.339 58.421 56.100 -0.031 0.000 0.944 228 R CB -0.121 30.305 30.300 0.209 0.000 0.857 228 R HN 0.444 nan 8.270 nan 0.000 0.435 229 A N 0.757 123.557 122.820 -0.034 0.000 1.933 229 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 229 A C 2.104 179.728 177.584 0.066 0.000 1.175 229 A CA 1.655 53.691 52.037 -0.001 0.000 0.628 229 A CB -0.453 18.500 19.000 -0.077 0.000 0.814 229 A HN 0.452 nan 8.150 nan 0.000 0.444 230 K N -0.332 120.073 120.400 0.009 0.000 2.097 230 K HA 0.017 4.336 4.320 -0.002 0.000 0.205 230 K C 1.762 178.346 176.600 -0.026 0.000 1.050 230 K CA 0.965 57.255 56.287 0.005 0.000 0.938 230 K CB -0.262 32.227 32.500 -0.018 0.000 0.718 230 K HN 0.481 nan 8.250 nan 0.000 0.442 231 L N 0.885 122.074 121.223 -0.056 0.000 2.093 231 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 231 L C 2.215 179.118 176.870 0.055 0.000 1.085 231 L CA 0.887 55.702 54.840 -0.041 0.000 0.755 231 L CB -0.343 41.682 42.059 -0.057 0.000 0.904 231 L HN 0.210 nan 8.230 nan 0.000 0.435 232 L N -0.584 120.721 121.223 0.137 0.000 2.093 232 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 232 L C 2.333 179.334 176.870 0.218 0.000 1.085 232 L CA 0.866 55.871 54.840 0.275 0.000 0.755 232 L CB -0.705 41.545 42.059 0.318 0.000 0.904 232 L HN 0.346 nan 8.230 nan 0.000 0.435 233 N N 0.115 118.897 118.700 0.137 0.000 2.084 233 N HA -0.143 4.596 4.740 -0.002 0.000 0.190 233 N C 1.939 177.491 175.510 0.069 0.000 1.030 233 N CA 1.206 54.329 53.050 0.121 0.000 0.849 233 N CB -0.457 38.080 38.487 0.084 0.000 1.012 233 N HN 0.066 nan 8.380 nan 0.000 0.423 234 V N 0.829 120.690 119.914 -0.088 0.000 2.332 234 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 234 V C 2.396 178.415 176.094 -0.125 0.000 1.055 234 V CA 2.090 64.201 62.300 -0.316 0.000 1.038 234 V CB -1.258 30.246 31.823 -0.531 0.000 0.651 234 V HN 0.373 nan 8.190 nan 0.000 0.450 235 G N -0.985 107.804 108.800 -0.019 0.000 2.418 235 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.217 235 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.217 235 G C 1.532 176.389 174.900 -0.071 0.000 1.158 235 G CA 0.992 46.084 45.100 -0.014 0.000 0.771 235 G HN 0.505 nan 8.290 nan 0.000 0.545 236 F N 1.594 121.413 119.950 -0.218 0.000 2.069 236 F HA -0.033 4.493 4.527 -0.002 0.000 0.298 236 F C 2.678 178.324 175.800 -0.256 0.000 1.113 236 F CA 2.079 59.788 58.000 -0.486 0.000 1.214 236 F CB -0.112 38.381 39.000 -0.845 0.000 0.978 236 F HN 0.008 nan 8.300 nan 0.000 0.474 237 K N -0.135 120.236 120.400 -0.049 0.000 2.057 237 K HA -0.150 4.168 4.320 -0.002 0.000 0.206 237 K C 1.994 178.555 176.600 -0.065 0.000 1.050 237 K CA 1.480 57.728 56.287 -0.066 0.000 0.935 237 K CB -0.292 32.320 32.500 0.186 0.000 0.715 237 K HN 0.302 nan 8.250 nan 0.000 0.439 238 E N 0.601 120.783 120.200 -0.029 0.000 2.106 238 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 238 E C 1.986 178.531 176.600 -0.092 0.000 0.984 238 E CA 0.981 57.381 56.400 -0.001 0.000 0.806 238 E CB -0.147 29.577 29.700 0.040 0.000 0.750 238 E HN 0.278 nan 8.360 nan 0.000 0.458 239 A N 1.118 123.753 122.820 -0.308 0.000 1.930 239 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 239 A C 2.083 179.675 177.584 0.013 0.000 1.175 239 A CA 0.811 52.549 52.037 -0.499 0.000 0.627 239 A CB -0.380 18.052 19.000 -0.946 0.000 0.815 239 A HN 0.155 nan 8.150 nan 0.000 0.443 240 L N -0.105 121.102 121.223 -0.026 0.000 2.450 240 L HA -0.058 4.281 4.340 -0.002 0.000 0.224 240 L C 1.938 178.835 176.870 0.044 0.000 1.149 240 L CA 1.547 56.410 54.840 0.038 0.000 0.816 240 L CB -0.765 41.192 42.059 -0.169 0.000 0.932 240 L HN 0.396 nan 8.230 nan 0.000 0.449 241 K N -1.019 119.410 120.400 0.049 0.000 2.366 241 K HA -0.074 4.245 4.320 -0.002 0.000 0.198 241 K C 1.193 177.853 176.600 0.101 0.000 1.044 241 K CA 0.741 57.065 56.287 0.062 0.000 0.973 241 K CB 0.197 32.737 32.500 0.067 0.000 0.767 241 K HN 0.237 nan 8.250 nan 0.000 0.475 242 D N -0.992 119.512 120.400 0.173 0.000 2.216 242 D HA 0.006 4.645 4.640 -0.002 0.000 0.208 242 D C -0.297 176.116 176.300 0.188 0.000 0.960 242 D CA 0.956 55.083 54.000 0.211 0.000 0.861 242 D CB 0.321 41.346 40.800 0.375 0.000 0.985 242 D HN -0.005 nan 8.370 nan 0.000 0.493 243 Y N 0.126 120.365 120.300 -0.101 0.000 2.641 243 Y HA 0.126 4.675 4.550 -0.002 0.000 0.333 243 Y C -1.517 174.170 175.900 -0.354 0.000 1.174 243 Y CA -1.502 56.392 58.100 -0.343 0.000 1.057 243 Y CB 1.213 39.248 38.460 -0.708 0.000 1.322 243 Y HN -0.203 nan 8.280 nan 0.000 0.457 244 D N 2.875 122.870 120.400 -0.676 0.000 2.558 244 D HA 0.078 4.717 4.640 -0.002 0.000 0.221 244 D C -0.882 175.164 176.300 -0.423 0.000 1.143 244 D CA 0.054 53.797 54.000 -0.428 0.000 1.010 244 D CB -0.798 39.797 40.800 -0.341 0.000 1.068 244 D HN 0.363 nan 8.370 nan 0.000 0.511 245 Y N 1.591 121.810 120.300 -0.135 0.000 2.411 245 Y HA 0.027 4.576 4.550 -0.002 0.000 0.333 245 Y C 1.747 177.552 175.900 -0.158 0.000 1.186 245 Y CA -0.238 57.769 58.100 -0.155 0.000 1.381 245 Y CB 0.730 38.989 38.460 -0.334 0.000 1.273 245 Y HN 0.351 nan 8.280 nan 0.000 0.546 246 N N 0.015 118.727 118.700 0.021 0.000 2.171 246 N HA 0.115 4.854 4.740 -0.002 0.000 0.212 246 N C -0.926 174.623 175.510 0.065 0.000 1.184 246 N CA -0.176 52.916 53.050 0.070 0.000 0.888 246 N CB 0.452 38.973 38.487 0.057 0.000 1.038 246 N HN 0.391 nan 8.380 nan 0.000 0.517 247 c N 0.288 118.801 118.600 -0.144 0.000 2.783 247 c HA 0.746 5.315 4.570 -0.002 0.000 0.312 247 c C -1.990 171.761 174.090 -0.565 0.000 1.182 247 c CA -0.981 55.275 56.329 -0.121 0.000 1.432 247 c CB -0.127 42.383 42.510 -0.000 0.000 1.933 247 c HN 0.248 nan 8.230 nan 0.000 0.473 248 F N 4.543 124.449 119.950 -0.073 0.000 2.507 248 F HA 0.558 5.084 4.527 -0.002 0.000 0.328 248 F C 0.043 175.561 175.800 -0.471 0.000 1.136 248 F CA -0.688 57.090 58.000 -0.369 0.000 0.930 248 F CB 1.941 40.594 39.000 -0.579 0.000 1.166 248 F HN 0.320 nan 8.300 nan 0.000 0.436 249 V N 4.529 124.248 119.914 -0.325 0.000 2.370 249 V HA 0.335 4.454 4.120 -0.002 0.000 0.283 249 V C -0.578 175.353 176.094 -0.272 0.000 1.023 249 V CA -0.769 61.411 62.300 -0.198 0.000 0.857 249 V CB 0.924 32.713 31.823 -0.057 0.000 0.985 249 V HN 0.467 nan 8.190 nan 0.000 0.443 250 F N 3.340 123.371 119.950 0.136 0.000 2.385 250 F HA 0.557 5.083 4.527 -0.002 0.000 0.360 250 F C 0.623 176.477 175.800 0.090 0.000 1.122 250 F CA -0.047 58.042 58.000 0.147 0.000 1.090 250 F CB 1.689 40.825 39.000 0.228 0.000 1.150 250 F HN 0.433 nan 8.300 nan 0.000 0.472 251 S N 2.773 118.614 115.700 0.235 0.000 2.532 251 S HA 0.382 4.851 4.470 -0.002 0.000 0.299 251 S C -0.808 173.888 174.600 0.161 0.000 1.105 251 S CA -0.998 57.333 58.200 0.218 0.000 1.018 251 S CB 0.680 64.099 63.200 0.365 0.000 1.021 251 S HN 0.468 nan 8.310 nan 0.000 0.483 252 D N 2.624 123.131 120.400 0.178 0.000 2.382 252 D HA 0.032 4.671 4.640 -0.002 0.000 0.240 252 D C 1.281 177.648 176.300 0.112 0.000 1.146 252 D CA -0.131 53.957 54.000 0.147 0.000 0.897 252 D CB 1.308 42.208 40.800 0.166 0.000 1.197 252 D HN 0.319 nan 8.370 nan 0.000 0.432 253 V N 1.223 121.170 119.914 0.055 0.000 3.141 253 V HA -0.159 3.960 4.120 -0.002 0.000 0.265 253 V C 0.673 176.876 176.094 0.181 0.000 1.126 253 V CA 1.466 63.759 62.300 -0.012 0.000 1.141 253 V CB -0.318 31.556 31.823 0.084 0.000 0.743 253 V HN 0.503 nan 8.190 nan 0.000 0.492 254 D N -0.885 119.606 120.400 0.152 0.000 2.501 254 D HA 0.170 4.809 4.640 -0.002 0.000 0.226 254 D C 0.048 176.386 176.300 0.064 0.000 1.198 254 D CA -0.095 53.912 54.000 0.013 0.000 0.830 254 D CB -0.264 40.435 40.800 -0.169 0.000 1.014 254 D HN 0.409 nan 8.370 nan 0.000 0.496 255 L N 0.922 122.295 121.223 0.250 0.000 2.333 255 L HA 0.466 4.805 4.340 -0.002 0.000 0.280 255 L C -0.648 176.367 176.870 0.241 0.000 1.004 255 L CA -0.865 54.104 54.840 0.215 0.000 0.820 255 L CB 1.970 44.162 42.059 0.221 0.000 1.247 255 L HN -0.067 nan 8.230 nan 0.000 0.416 256 I N 4.815 125.469 120.570 0.140 0.000 2.436 256 I HA 0.399 4.568 4.170 -0.002 0.000 0.289 256 I C -2.280 173.833 176.117 -0.007 0.000 1.010 256 I CA -2.193 59.118 61.300 0.019 0.000 1.098 256 I CB 1.895 39.882 38.000 -0.021 0.000 1.266 256 I HN 0.299 nan 8.210 nan 0.000 0.434 257 P HA 0.292 nan 4.420 nan 0.000 0.275 257 P C 0.011 177.266 177.300 -0.075 0.000 1.228 257 P CA -0.382 62.717 63.100 -0.002 0.000 0.786 257 P CB 1.309 33.029 31.700 0.034 0.000 0.927 258 M N 0.582 120.161 119.600 -0.035 0.000 2.428 258 M HA 0.119 4.598 4.480 -0.002 0.000 0.239 258 M C 0.641 176.907 176.300 -0.058 0.000 1.121 258 M CA 0.482 55.740 55.300 -0.069 0.000 1.019 258 M CB -0.022 32.551 32.600 -0.045 0.000 1.485 258 M HN 0.326 nan 8.290 nan 0.000 0.484 259 N N 0.911 119.596 118.700 -0.026 0.000 2.500 259 N HA 0.046 4.784 4.740 -0.002 0.000 0.291 259 N C -0.765 174.759 175.510 0.022 0.000 1.092 259 N CA -0.084 52.973 53.050 0.012 0.000 0.890 259 N CB 1.320 39.827 38.487 0.033 0.000 1.466 259 N HN 0.066 nan 8.380 nan 0.000 0.507 260 D N 1.725 122.120 120.400 -0.009 0.000 2.392 260 D HA -0.100 4.539 4.640 -0.002 0.000 0.228 260 D C 0.563 176.805 176.300 -0.097 0.000 1.003 260 D CA 0.909 54.860 54.000 -0.082 0.000 0.917 260 D CB -0.178 40.538 40.800 -0.140 0.000 0.890 260 D HN 0.551 nan 8.370 nan 0.000 0.532 261 H N -0.603 118.462 119.070 -0.008 0.000 2.551 261 H HA 0.125 4.680 4.556 -0.002 0.000 0.266 261 H C 0.272 175.627 175.328 0.046 0.000 0.977 261 H CA 0.272 56.331 56.048 0.018 0.000 1.163 261 H CB -0.111 29.658 29.762 0.011 0.000 1.381 261 H HN 0.004 nan 8.280 nan 0.000 0.581 262 N N 1.486 120.265 118.700 0.132 0.000 2.663 262 N HA -0.021 4.718 4.740 -0.002 0.000 0.250 262 N C -0.874 174.758 175.510 0.202 0.000 1.129 262 N CA -0.043 53.090 53.050 0.138 0.000 0.995 262 N CB 0.004 38.567 38.487 0.126 0.000 1.324 262 N HN 0.043 nan 8.380 nan 0.000 0.512 263 T N 3.731 118.403 114.554 0.198 0.000 2.853 263 T HA 0.002 4.351 4.350 -0.002 0.000 0.298 263 T C 0.256 175.129 174.700 0.288 0.000 0.978 263 T CA 0.222 62.447 62.100 0.208 0.000 1.152 263 T CB 0.095 69.061 68.868 0.162 0.000 0.914 263 T HN 0.237 nan 8.240 nan 0.000 0.539 264 Y N 5.025 125.313 120.300 -0.020 0.000 2.724 264 Y HA 0.265 4.814 4.550 -0.002 0.000 0.354 264 Y C 1.165 177.048 175.900 -0.029 0.000 1.270 264 Y CA -0.847 57.243 58.100 -0.016 0.000 1.902 264 Y CB -0.758 37.660 38.460 -0.070 0.000 1.981 264 Y HN 0.595 nan 8.280 nan 0.000 0.428 265 R N -1.613 118.925 120.500 0.063 0.000 2.781 265 R HA 0.776 5.114 4.340 -0.002 0.000 0.268 265 R C -1.483 174.815 176.300 -0.003 0.000 1.047 265 R CA -0.816 55.237 56.100 -0.078 0.000 0.925 265 R CB 0.368 30.402 30.300 -0.443 0.000 1.246 265 R HN 0.124 nan 8.270 nan 0.000 0.456 266 c N 0.583 119.135 118.600 -0.080 0.000 2.398 266 c HA 0.677 5.246 4.570 -0.002 0.000 0.364 266 c C -0.473 173.508 174.090 -0.182 0.000 1.219 266 c CA -0.203 56.161 56.329 0.059 0.000 2.312 266 c CB -0.288 42.292 42.510 0.117 0.000 2.428 266 c HN 0.534 nan 8.230 nan 0.000 0.564 267 F N 0.034 120.040 119.950 0.093 0.000 2.740 267 F HA 0.370 4.896 4.527 -0.002 0.000 0.357 267 F C 1.629 177.489 175.800 0.100 0.000 1.141 267 F CA -0.515 57.539 58.000 0.090 0.000 1.044 267 F CB 0.713 39.759 39.000 0.078 0.000 1.430 267 F HN 0.574 nan 8.300 nan 0.000 0.518 268 S N -1.054 114.821 115.700 0.291 0.000 2.447 268 S HA 0.004 4.472 4.470 -0.002 0.000 0.233 268 S C 0.322 175.024 174.600 0.171 0.000 1.006 268 S CA 0.677 58.989 58.200 0.185 0.000 0.957 268 S CB -0.241 63.048 63.200 0.149 0.000 0.773 268 S HN 0.496 nan 8.310 nan 0.000 0.507 269 Q N 0.828 120.750 119.800 0.204 0.000 2.433 269 Q HA 0.550 4.889 4.340 -0.002 0.000 0.279 269 Q C -3.116 173.009 176.000 0.208 0.000 1.105 269 Q CA -2.585 53.311 55.803 0.156 0.000 0.815 269 Q CB 1.321 30.122 28.738 0.104 0.000 1.403 269 Q HN 0.026 nan 8.270 nan 0.000 0.435 270 P HA -0.000 nan 4.420 nan 0.000 0.263 270 P C -0.543 176.963 177.300 0.343 0.000 1.175 270 P CA 0.248 63.524 63.100 0.294 0.000 0.761 270 P CB 0.460 32.276 31.700 0.194 0.000 0.794 271 R N 2.589 123.310 120.500 0.368 0.000 2.295 271 R HA 0.258 4.597 4.340 -0.002 0.000 0.324 271 R C -0.639 175.744 176.300 0.138 0.000 0.968 271 R CA -0.398 55.829 56.100 0.211 0.000 0.837 271 R CB 0.107 30.514 30.300 0.177 0.000 1.133 271 R HN 0.531 nan 8.270 nan 0.000 0.450 272 H N 5.770 124.827 119.070 -0.021 0.000 2.652 272 H HA 0.217 4.772 4.556 -0.002 0.000 0.298 272 H C 0.385 175.607 175.328 -0.176 0.000 1.076 272 H CA -0.245 55.668 56.048 -0.225 0.000 1.360 272 H CB 0.918 30.620 29.762 -0.101 0.000 1.421 272 H HN 0.674 nan 8.280 nan 0.000 0.464 273 I N 2.916 123.223 120.570 -0.437 0.000 2.512 273 I HA -0.126 4.043 4.170 -0.002 0.000 0.247 273 I C 1.337 177.235 176.117 -0.366 0.000 1.094 273 I CA 0.364 61.444 61.300 -0.367 0.000 1.427 273 I CB 0.020 37.796 38.000 -0.374 0.000 1.149 273 I HN 0.488 nan 8.210 nan 0.000 0.438 274 S N 2.077 117.541 115.700 -0.393 0.000 4.183 274 S HA 0.123 4.592 4.470 -0.002 0.000 0.195 274 S C 1.134 175.612 174.600 -0.204 0.000 1.421 274 S CA -0.325 57.773 58.200 -0.170 0.000 0.920 274 S CB -0.371 62.829 63.200 -0.000 0.000 1.525 274 S HN 0.315 nan 8.310 nan 0.000 0.447 275 V N -1.359 118.414 119.914 -0.234 0.000 2.951 275 V HA 0.471 4.590 4.120 -0.002 0.000 0.255 275 V C 0.977 177.135 176.094 0.106 0.000 1.088 275 V CA 0.771 63.023 62.300 -0.081 0.000 1.109 275 V CB -0.727 31.047 31.823 -0.081 0.000 0.724 275 V HN 0.837 nan 8.190 nan 0.000 0.471 276 A N 0.932 123.828 122.820 0.127 0.000 3.159 276 A HA 0.742 5.061 4.320 -0.002 0.000 0.330 276 A C -0.118 177.618 177.584 0.255 0.000 1.032 276 A CA -0.515 51.649 52.037 0.211 0.000 0.841 276 A CB -0.052 19.075 19.000 0.211 0.000 1.093 276 A HN 0.444 nan 8.150 nan 0.000 0.478 277 M N 1.345 121.050 119.600 0.175 0.000 2.233 277 M HA 0.136 4.615 4.480 -0.002 0.000 0.350 277 M C 1.074 177.182 176.300 -0.320 0.000 1.176 277 M CA -0.393 54.909 55.300 0.005 0.000 1.150 277 M CB 0.809 33.410 32.600 0.003 0.000 1.530 277 M HN 0.699 nan 8.290 nan 0.000 0.459 278 D N 1.826 121.881 120.400 -0.576 0.000 2.178 278 D HA -0.215 4.424 4.640 -0.002 0.000 0.201 278 D C 1.518 177.436 176.300 -0.636 0.000 0.980 278 D CA 1.490 54.841 54.000 -1.081 0.000 0.842 278 D CB -0.392 39.938 40.800 -0.782 0.000 0.948 278 D HN 0.636 nan 8.370 nan 0.000 0.472 279 K N -0.147 119.934 120.400 -0.531 0.000 2.152 279 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 279 K C 0.668 176.934 176.600 -0.556 0.000 1.048 279 K CA 0.883 56.819 56.287 -0.586 0.000 0.933 279 K CB -0.260 31.752 32.500 -0.813 0.000 0.721 279 K HN 0.245 nan 8.250 nan 0.000 0.447 280 F N 0.083 119.927 119.950 -0.177 0.000 2.750 280 F HA 0.278 4.803 4.527 -0.002 0.000 0.297 280 F C 0.971 176.698 175.800 -0.122 0.000 1.138 280 F CA -0.147 57.778 58.000 -0.126 0.000 1.346 280 F CB 1.099 40.038 39.000 -0.102 0.000 0.965 280 F HN 0.179 nan 8.300 nan 0.000 0.514 281 G N 0.032 108.774 108.800 -0.096 0.000 2.198 281 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.260 281 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.260 281 G C 0.321 175.261 174.900 0.067 0.000 1.025 281 G CA -0.012 45.051 45.100 -0.062 0.000 0.769 281 G HN 0.520 nan 8.290 nan 0.000 0.507 282 F N -1.495 118.491 119.950 0.061 0.000 3.071 282 F HA -0.168 4.358 4.527 -0.002 0.000 0.295 282 F C 0.841 176.677 175.800 0.060 0.000 0.919 282 F CA 1.197 59.227 58.000 0.050 0.000 1.050 282 F CB -1.725 37.286 39.000 0.019 0.000 1.040 282 F HN 0.783 nan 8.300 nan 0.000 0.692 283 S N -0.071 115.754 115.700 0.209 0.000 2.579 283 S HA 0.709 5.178 4.470 -0.002 0.000 0.272 283 S C -0.953 173.722 174.600 0.126 0.000 1.141 283 S CA -0.940 57.348 58.200 0.147 0.000 0.843 283 S CB 1.327 64.592 63.200 0.108 0.000 1.122 283 S HN 0.207 nan 8.310 nan 0.000 0.468 284 L N 4.665 125.935 121.223 0.078 0.000 2.455 284 L HA 0.416 4.755 4.340 -0.002 0.000 0.272 284 L C -1.123 175.675 176.870 -0.119 0.000 1.174 284 L CA -1.246 53.611 54.840 0.029 0.000 0.869 284 L CB 0.475 42.566 42.059 0.052 0.000 1.130 284 L HN 0.584 nan 8.230 nan 0.000 0.474 285 P HA -0.108 nan 4.420 nan 0.000 0.219 285 P C -0.998 176.237 177.300 -0.109 0.000 1.150 285 P CA 1.250 64.053 63.100 -0.495 0.000 0.814 285 P CB 0.057 31.002 31.700 -1.258 0.000 0.787 286 Y N -6.464 113.689 120.300 -0.246 0.000 2.565 286 Y HA 0.410 4.959 4.550 -0.002 0.000 0.330 286 Y C 0.687 176.546 175.900 -0.068 0.000 1.150 286 Y CA -1.161 56.854 58.100 -0.142 0.000 1.055 286 Y CB 0.424 38.788 38.460 -0.161 0.000 1.337 286 Y HN -0.370 nan 8.280 nan 0.000 0.457 287 V N 1.767 121.691 119.914 0.017 0.000 2.867 287 V HA -0.206 3.913 4.120 -0.002 0.000 0.260 287 V C 1.002 177.023 176.094 -0.122 0.000 1.099 287 V CA 2.228 64.511 62.300 -0.028 0.000 1.122 287 V CB -0.387 31.451 31.823 0.024 0.000 0.708 287 V HN 0.934 nan 8.190 nan 0.000 0.490 288 Q N -1.130 118.554 119.800 -0.194 0.000 2.280 288 Q HA 0.118 4.457 4.340 -0.002 0.000 0.202 288 Q C 0.016 175.553 176.000 -0.771 0.000 0.903 288 Q CA -0.109 55.289 55.803 -0.674 0.000 0.948 288 Q CB 0.007 28.420 28.738 -0.541 0.000 1.058 288 Q HN 0.727 nan 8.270 nan 0.000 0.493 289 Y N 0.012 119.711 120.300 -1.002 0.000 2.393 289 Y HA 0.182 4.731 4.550 -0.001 0.000 0.338 289 Y C -0.293 175.203 175.900 -0.674 0.000 1.029 289 Y CA -1.061 56.406 58.100 -1.054 0.000 1.239 289 Y CB 0.240 37.883 38.460 -1.361 0.000 1.170 289 Y HN 0.108 nan 8.280 nan 0.000 0.515 290 F N 4.884 124.183 119.950 -1.084 0.000 2.791 290 F HA 0.498 5.024 4.527 -0.002 0.000 0.316 290 F C 0.636 175.926 175.800 -0.850 0.000 1.134 290 F CA -0.534 56.876 58.000 -0.982 0.000 1.222 290 F CB -0.010 38.750 39.000 -0.400 0.000 1.034 290 F HN 0.614 nan 8.300 nan 0.000 0.516 291 G N -0.585 107.437 108.800 -1.296 0.000 2.522 291 G HA2 0.475 4.434 3.960 -0.002 0.000 0.304 291 G HA3 0.475 4.434 3.960 -0.002 0.000 0.304 291 G C 0.704 175.436 174.900 -0.281 0.000 1.210 291 G CA 0.105 44.835 45.100 -0.617 0.000 0.960 291 G HN 0.762 nan 8.290 nan 0.000 0.497 292 G N -1.712 107.086 108.800 -0.004 0.000 4.951 292 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.295 292 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.295 292 G C -0.067 174.868 174.900 0.058 0.000 1.540 292 G CA 0.553 45.720 45.100 0.111 0.000 1.044 292 G HN 1.697 nan 8.290 nan 0.000 0.731 293 V N 1.833 121.738 119.914 -0.015 0.000 2.577 293 V HA 0.757 4.876 4.120 -0.002 0.000 0.303 293 V C 0.171 176.155 176.094 -0.183 0.000 1.042 293 V CA 0.319 62.583 62.300 -0.060 0.000 0.872 293 V CB 1.478 33.254 31.823 -0.078 0.000 0.998 293 V HN 1.710 nan 8.190 nan 0.000 0.423 294 S N 3.122 118.736 115.700 -0.144 0.000 2.671 294 S HA 1.010 5.479 4.470 -0.002 0.000 0.277 294 S C -0.755 173.886 174.600 0.069 0.000 1.165 294 S CA -0.327 57.745 58.200 -0.213 0.000 0.822 294 S CB 2.437 65.208 63.200 -0.714 0.000 1.150 294 S HN 1.731 nan 8.310 nan 0.000 0.479 295 A N 0.173 123.101 122.820 0.180 0.000 2.520 295 A HA 0.823 5.142 4.320 -0.002 0.000 0.298 295 A C -1.943 175.903 177.584 0.436 0.000 1.051 295 A CA -0.568 51.637 52.037 0.279 0.000 0.690 295 A CB 1.281 20.368 19.000 0.144 0.000 1.281 295 A HN 0.782 nan 8.150 nan 0.000 0.402 296 L N 1.311 122.830 121.223 0.493 0.000 2.431 296 L HA 0.582 4.921 4.340 -0.002 0.000 0.266 296 L C 0.787 177.918 176.870 0.435 0.000 0.978 296 L CA -0.033 55.106 54.840 0.499 0.000 0.822 296 L CB 2.199 44.641 42.059 0.638 0.000 1.310 296 L HN 0.937 nan 8.230 nan 0.000 0.409 297 S N 1.719 117.630 115.700 0.351 0.000 2.596 297 S HA 0.160 4.629 4.470 -0.002 0.000 0.260 297 S C 1.151 176.008 174.600 0.428 0.000 1.336 297 S CA -0.050 58.344 58.200 0.325 0.000 0.993 297 S CB 0.674 64.016 63.200 0.236 0.000 0.923 297 S HN 0.725 nan 8.310 nan 0.000 0.567 298 K N 0.204 120.884 120.400 0.468 0.000 2.032 298 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 298 K C 2.317 179.139 176.600 0.371 0.000 1.048 298 K CA 1.596 58.212 56.287 0.548 0.000 0.927 298 K CB -0.357 32.447 32.500 0.506 0.000 0.712 298 K HN 0.787 nan 8.250 nan 0.000 0.441 299 Q N 0.882 120.842 119.800 0.266 0.000 2.084 299 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 299 Q C 1.855 177.954 176.000 0.165 0.000 0.978 299 Q CA 1.741 57.657 55.803 0.187 0.000 0.844 299 Q CB -0.031 28.792 28.738 0.141 0.000 0.898 299 Q HN 0.505 nan 8.270 nan 0.000 0.426 300 Q N -0.620 119.297 119.800 0.195 0.000 2.084 300 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 300 Q C 1.888 177.975 176.000 0.144 0.000 0.978 300 Q CA 1.596 57.497 55.803 0.164 0.000 0.844 300 Q CB -0.218 28.643 28.738 0.206 0.000 0.898 300 Q HN 0.343 nan 8.270 nan 0.000 0.426 301 F N 0.630 120.583 119.950 0.006 0.000 2.102 301 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 301 F C 1.698 177.333 175.800 -0.275 0.000 1.105 301 F CA 0.937 58.815 58.000 -0.203 0.000 1.239 301 F CB -0.056 38.697 39.000 -0.411 0.000 0.991 301 F HN 0.031 nan 8.300 nan 0.000 0.474 302 L N 0.344 121.554 121.223 -0.023 0.000 2.083 302 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 302 L C 2.846 179.653 176.870 -0.106 0.000 1.083 302 L CA 2.055 56.851 54.840 -0.073 0.000 0.752 302 L CB -1.606 40.512 42.059 0.099 0.000 0.899 302 L HN 0.387 nan 8.230 nan 0.000 0.433 303 S N -0.416 115.254 115.700 -0.050 0.000 2.469 303 S HA -0.117 4.352 4.470 -0.002 0.000 0.238 303 S C 1.552 176.100 174.600 -0.088 0.000 0.998 303 S CA 1.048 59.221 58.200 -0.046 0.000 0.957 303 S CB -0.710 62.487 63.200 -0.005 0.000 0.764 303 S HN 0.577 nan 8.310 nan 0.000 0.514 304 I N -1.790 118.684 120.570 -0.161 0.000 3.941 304 I HA 0.397 4.566 4.170 -0.002 0.000 0.335 304 I C 0.574 176.554 176.117 -0.229 0.000 1.402 304 I CA -0.194 61.008 61.300 -0.163 0.000 1.112 304 I CB -0.902 37.011 38.000 -0.145 0.000 1.043 304 I HN 0.351 nan 8.210 nan 0.000 0.395 305 N N 2.004 120.542 118.700 -0.270 0.000 2.747 305 N HA -0.182 4.557 4.740 -0.002 0.000 0.249 305 N C 0.817 176.048 175.510 -0.465 0.000 1.107 305 N CA 0.267 53.153 53.050 -0.274 0.000 0.707 305 N CB -0.972 37.422 38.487 -0.155 0.000 1.054 305 N HN 0.939 nan 8.380 nan 0.000 0.555 306 G N -0.688 107.564 108.800 -0.912 0.000 2.569 306 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.259 306 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.259 306 G C -0.370 174.101 174.900 -0.715 0.000 1.263 306 G CA 0.310 44.441 45.100 -1.614 0.000 0.928 306 G HN 0.274 nan 8.290 nan 0.000 0.572 307 F N 2.460 122.088 119.950 -0.537 0.000 2.450 307 F HA 0.627 5.153 4.527 -0.002 0.000 0.328 307 F C -1.270 174.430 175.800 -0.168 0.000 1.068 307 F CA -2.334 55.488 58.000 -0.297 0.000 1.007 307 F CB 0.933 39.790 39.000 -0.238 0.000 1.251 307 F HN 0.360 nan 8.300 nan 0.000 0.492 308 P HA 0.094 nan 4.420 nan 0.000 0.271 308 P C -0.393 176.985 177.300 0.132 0.000 1.218 308 P CA -0.021 63.150 63.100 0.118 0.000 0.780 308 P CB 1.111 32.942 31.700 0.218 0.000 0.901 309 N N 1.531 120.299 118.700 0.113 0.000 2.220 309 N HA 0.029 4.768 4.740 -0.002 0.000 0.195 309 N C 0.323 175.883 175.510 0.083 0.000 1.123 309 N CA 0.313 53.414 53.050 0.085 0.000 0.874 309 N CB -0.033 38.489 38.487 0.058 0.000 0.995 309 N HN 0.484 nan 8.380 nan 0.000 0.498 310 N N -0.093 118.665 118.700 0.096 0.000 2.295 310 N HA 0.081 4.820 4.740 -0.002 0.000 0.221 310 N C -1.030 174.418 175.510 -0.104 0.000 1.129 310 N CA -0.077 52.969 53.050 -0.007 0.000 0.836 310 N CB 0.189 38.633 38.487 -0.071 0.000 1.040 310 N HN 0.094 nan 8.380 nan 0.000 0.494 311 Y N 0.301 120.583 120.300 -0.029 0.000 2.417 311 Y HA 0.358 4.907 4.550 -0.002 0.000 0.336 311 Y C -0.115 175.771 175.900 -0.024 0.000 0.961 311 Y CA -1.081 56.997 58.100 -0.037 0.000 1.215 311 Y CB 0.638 39.059 38.460 -0.066 0.000 1.120 311 Y HN 0.031 nan 8.280 nan 0.000 0.499 312 c N 2.499 121.144 118.600 0.075 0.000 2.411 312 c HA 0.880 5.449 4.570 -0.002 0.000 0.330 312 c C 0.683 174.844 174.090 0.119 0.000 1.224 312 c CA -0.144 56.233 56.329 0.079 0.000 1.770 312 c CB 0.533 43.069 42.510 0.044 0.000 2.297 312 c HN 1.131 nan 8.230 nan 0.000 0.507 313 G N 2.081 110.985 108.800 0.174 0.000 2.795 313 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.664 313 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.664 313 G C -0.822 174.244 174.900 0.278 0.000 1.381 313 G CA -0.238 44.997 45.100 0.224 0.000 0.853 313 G HN 1.086 nan 8.290 nan 0.000 0.545 314 W N 1.141 122.507 121.300 0.111 0.000 2.218 314 W HA 0.534 5.193 4.660 -0.001 0.000 0.326 314 W C 0.809 177.370 176.519 0.069 0.000 1.276 314 W CA 1.712 59.119 57.345 0.102 0.000 1.210 314 W CB 0.753 30.262 29.460 0.081 0.000 1.143 314 W HN 2.367 nan 8.180 nan 0.000 0.563 315 G N 2.925 111.183 108.800 -0.904 0.000 2.719 315 G HA2 0.381 4.339 3.960 -0.002 0.000 0.686 315 G HA3 0.381 4.339 3.960 -0.002 0.000 0.686 315 G C 0.491 175.124 174.900 -0.444 0.000 1.201 315 G CA -0.010 44.476 45.100 -1.023 0.000 0.768 315 G HN 2.084 nan 8.290 nan 0.000 0.629 316 G N 0.513 109.047 108.800 -0.442 0.000 2.304 316 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.252 316 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.252 316 G C 1.424 176.024 174.900 -0.499 0.000 1.014 316 G CA 1.555 46.484 45.100 -0.284 0.000 0.619 316 G HN 2.226 nan 8.290 nan 0.000 0.525 317 E N 2.037 121.835 120.200 -0.671 0.000 2.110 317 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 317 E C 1.807 178.047 176.600 -0.600 0.000 0.988 317 E CA 2.042 57.865 56.400 -0.961 0.000 0.804 317 E CB -0.650 28.667 29.700 -0.639 0.000 0.745 317 E HN 0.573 nan 8.360 nan 0.000 0.458 318 D N 1.177 121.331 120.400 -0.411 0.000 2.224 318 D HA -0.169 4.470 4.640 -0.002 0.000 0.205 318 D C 1.298 177.486 176.300 -0.187 0.000 0.965 318 D CA 0.903 54.727 54.000 -0.294 0.000 0.852 318 D CB -0.478 40.181 40.800 -0.235 0.000 0.947 318 D HN 0.160 nan 8.370 nan 0.000 0.494 319 D N 0.821 121.120 120.400 -0.168 0.000 2.149 319 D HA -0.150 4.489 4.640 -0.002 0.000 0.201 319 D C 1.671 177.938 176.300 -0.055 0.000 0.972 319 D CA 0.825 54.792 54.000 -0.055 0.000 0.835 319 D CB -0.178 40.609 40.800 -0.022 0.000 0.966 319 D HN 0.324 nan 8.370 nan 0.000 0.476 320 D N 1.035 121.321 120.400 -0.190 0.000 2.097 320 D HA -0.122 4.516 4.640 -0.002 0.000 0.195 320 D C 2.327 178.543 176.300 -0.140 0.000 0.989 320 D CA 0.581 54.494 54.000 -0.145 0.000 0.827 320 D CB 0.061 40.662 40.800 -0.332 0.000 0.966 320 D HN 0.181 nan 8.370 nan 0.000 0.456 321 I N 0.118 120.539 120.570 -0.249 0.000 2.226 321 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 321 I C 2.510 178.463 176.117 -0.275 0.000 1.100 321 I CA 0.963 62.098 61.300 -0.275 0.000 1.374 321 I CB -0.534 37.188 38.000 -0.462 0.000 1.057 321 I HN 0.100 nan 8.210 nan 0.000 0.413 322 Y N 2.457 122.538 120.300 -0.365 0.000 2.165 322 Y HA -0.318 4.231 4.550 -0.001 0.000 0.286 322 Y C 2.394 178.098 175.900 -0.327 0.000 1.155 322 Y CA 1.872 59.719 58.100 -0.421 0.000 1.164 322 Y CB -0.335 37.962 38.460 -0.271 0.000 0.978 322 Y HN 0.201 nan 8.280 nan 0.000 0.513 323 N N 0.364 118.985 118.700 -0.132 0.000 2.120 323 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 323 N C 1.873 177.232 175.510 -0.253 0.000 1.024 323 N CA 1.625 54.523 53.050 -0.254 0.000 0.852 323 N CB -0.412 38.060 38.487 -0.024 0.000 1.003 323 N HN 0.443 nan 8.380 nan 0.000 0.424 324 R N 0.659 121.109 120.500 -0.082 0.000 2.083 324 R HA -0.029 4.310 4.340 -0.002 0.000 0.237 324 R C 2.294 178.528 176.300 -0.109 0.000 1.137 324 R CA 0.926 57.030 56.100 0.006 0.000 0.951 324 R CB -0.564 29.716 30.300 -0.033 0.000 0.851 324 R HN 0.233 nan 8.270 nan 0.000 0.434 325 L N 0.241 121.300 121.223 -0.275 0.000 2.012 325 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 325 L C 2.776 179.456 176.870 -0.317 0.000 1.073 325 L CA 1.416 56.070 54.840 -0.311 0.000 0.748 325 L CB -0.777 40.991 42.059 -0.486 0.000 0.891 325 L HN 0.250 nan 8.230 nan 0.000 0.431 326 A N 0.140 122.669 122.820 -0.484 0.000 1.858 326 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 326 A C 2.140 179.553 177.584 -0.284 0.000 1.190 326 A CA 1.526 53.283 52.037 -0.467 0.000 0.617 326 A CB -1.003 17.595 19.000 -0.669 0.000 0.827 326 A HN 0.325 nan 8.150 nan 0.000 0.443 327 F N -0.341 119.519 119.950 -0.149 0.000 2.161 327 F HA -0.155 4.370 4.527 -0.002 0.000 0.300 327 F C 2.265 178.014 175.800 -0.087 0.000 1.089 327 F CA 0.869 58.811 58.000 -0.097 0.000 1.282 327 F CB 0.044 38.996 39.000 -0.080 0.000 1.010 327 F HN 0.060 nan 8.300 nan 0.000 0.485 328 R N 0.552 121.096 120.500 0.073 0.000 2.325 328 R HA 0.147 4.486 4.340 -0.002 0.000 0.214 328 R C 1.383 177.677 176.300 -0.011 0.000 0.961 328 R CA 0.662 56.775 56.100 0.021 0.000 1.086 328 R CB -0.827 29.468 30.300 -0.008 0.000 1.037 328 R HN 0.390 nan 8.270 nan 0.000 0.493 329 G N 0.921 109.702 108.800 -0.032 0.000 2.148 329 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.254 329 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.254 329 G C 0.193 175.059 174.900 -0.058 0.000 0.981 329 G CA 0.354 45.429 45.100 -0.041 0.000 0.670 329 G HN 0.260 nan 8.290 nan 0.000 0.528 330 M N 0.838 120.384 119.600 -0.091 0.000 2.444 330 M HA 0.589 5.068 4.480 -0.002 0.000 0.319 330 M C 0.968 177.189 176.300 -0.132 0.000 1.183 330 M CA -0.107 55.143 55.300 -0.084 0.000 1.032 330 M CB 1.742 34.297 32.600 -0.074 0.000 1.569 330 M HN 0.432 nan 8.290 nan 0.000 0.468 331 S N 0.272 115.921 115.700 -0.084 0.000 2.786 331 S HA 0.782 5.251 4.470 -0.002 0.000 0.307 331 S C -0.657 173.907 174.600 -0.060 0.000 1.121 331 S CA -0.932 57.216 58.200 -0.086 0.000 0.975 331 S CB 1.386 64.568 63.200 -0.030 0.000 1.220 331 S HN 0.460 nan 8.310 nan 0.000 0.550 332 V N 1.717 121.626 119.914 -0.009 0.000 2.384 332 V HA 0.619 4.738 4.120 -0.002 0.000 0.287 332 V C 0.085 176.231 176.094 0.086 0.000 1.020 332 V CA -0.549 61.797 62.300 0.077 0.000 0.850 332 V CB 1.224 33.133 31.823 0.144 0.000 0.987 332 V HN 0.964 nan 8.190 nan 0.000 0.436 333 S N 6.504 122.255 115.700 0.086 0.000 2.508 333 S HA 0.743 5.212 4.470 -0.002 0.000 0.284 333 S C -0.391 174.176 174.600 -0.055 0.000 1.192 333 S CA -0.622 57.572 58.200 -0.010 0.000 1.070 333 S CB 0.617 63.779 63.200 -0.062 0.000 1.004 333 S HN 0.747 nan 8.310 nan 0.000 0.493 334 R N 2.842 123.286 120.500 -0.094 0.000 2.698 334 R HA 0.534 4.873 4.340 -0.002 0.000 0.275 334 R C -2.647 173.572 176.300 -0.136 0.000 1.001 334 R CA -1.746 54.294 56.100 -0.100 0.000 0.896 334 R CB 1.800 32.101 30.300 0.002 0.000 1.218 334 R HN 0.552 nan 8.270 nan 0.000 0.462 335 P HA 0.059 nan 4.420 nan 0.000 0.276 335 P C -0.977 176.295 177.300 -0.047 0.000 1.252 335 P CA -0.578 62.465 63.100 -0.096 0.000 0.802 335 P CB 0.579 32.234 31.700 -0.074 0.000 1.035 336 N N 0.033 118.717 118.700 -0.027 0.000 2.415 336 N HA -0.005 4.734 4.740 -0.002 0.000 0.248 336 N C 1.040 176.545 175.510 -0.009 0.000 1.271 336 N CA -0.153 52.889 53.050 -0.015 0.000 0.913 336 N CB 0.594 39.072 38.487 -0.014 0.000 1.129 336 N HN 0.426 nan 8.380 nan 0.000 0.444 337 A N 1.376 124.199 122.820 0.004 0.000 2.024 337 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 337 A C 2.171 179.756 177.584 0.003 0.000 1.164 337 A CA 1.318 53.367 52.037 0.020 0.000 0.643 337 A CB -0.635 18.387 19.000 0.037 0.000 0.806 337 A HN 0.531 nan 8.150 nan 0.000 0.451 338 V N 0.352 120.252 119.914 -0.024 0.000 2.323 338 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 338 V C 2.378 178.439 176.094 -0.054 0.000 1.041 338 V CA 1.810 64.077 62.300 -0.056 0.000 1.025 338 V CB -0.612 31.172 31.823 -0.065 0.000 0.656 338 V HN 0.798 nan 8.190 nan 0.000 0.451 339 I N -0.819 119.732 120.570 -0.033 0.000 3.251 339 I HA 0.179 4.347 4.170 -0.002 0.000 0.277 339 I C 1.857 177.981 176.117 0.012 0.000 1.268 339 I CA 1.262 62.555 61.300 -0.010 0.000 1.449 339 I CB -0.501 37.508 38.000 0.014 0.000 1.083 339 I HN 0.180 nan 8.210 nan 0.000 0.464 340 G N 1.267 110.071 108.800 0.007 0.000 2.985 340 G HA2 0.066 4.025 3.960 -0.002 0.000 0.209 340 G HA3 0.066 4.025 3.960 -0.002 0.000 0.209 340 G C 0.510 175.444 174.900 0.056 0.000 1.165 340 G CA -0.434 44.676 45.100 0.017 0.000 0.776 340 G HN 0.320 nan 8.290 nan 0.000 0.541 341 K N 1.177 121.610 120.400 0.055 0.000 2.511 341 K HA 0.242 4.561 4.320 -0.002 0.000 0.280 341 K C -0.411 176.280 176.600 0.152 0.000 1.008 341 K CA 0.700 57.067 56.287 0.133 0.000 1.050 341 K CB 0.366 32.833 32.500 -0.055 0.000 0.889 341 K HN 0.031 nan 8.250 nan 0.000 0.484 342 T N 3.075 117.769 114.554 0.234 0.000 2.933 342 T HA 0.333 4.682 4.350 -0.002 0.000 0.305 342 T C -0.682 174.100 174.700 0.136 0.000 1.092 342 T CA -0.913 61.276 62.100 0.148 0.000 1.008 342 T CB 1.462 70.400 68.868 0.116 0.000 1.102 342 T HN 0.411 nan 8.240 nan 0.000 0.469 343 R N 1.796 122.358 120.500 0.103 0.000 2.532 343 R HA 0.618 4.957 4.340 -0.002 0.000 0.295 343 R C -0.676 175.679 176.300 0.093 0.000 0.968 343 R CA -0.789 55.368 56.100 0.096 0.000 0.916 343 R CB 2.073 32.456 30.300 0.138 0.000 1.124 343 R HN 0.502 nan 8.270 nan 0.000 0.463 344 M N 3.849 123.456 119.600 0.010 0.000 2.294 344 M HA 0.387 4.866 4.480 -0.002 0.000 0.335 344 M C -0.734 175.468 176.300 -0.163 0.000 1.079 344 M CA -0.728 54.533 55.300 -0.065 0.000 0.982 344 M CB 1.243 33.779 32.600 -0.105 0.000 1.651 344 M HN 0.548 nan 8.290 nan 0.000 0.437 345 I N 5.694 125.992 120.570 -0.454 0.000 2.587 345 I HA 0.040 4.209 4.170 -0.002 0.000 0.284 345 I C 0.363 176.310 176.117 -0.284 0.000 1.134 345 I CA -0.262 60.605 61.300 -0.722 0.000 1.410 345 I CB -0.104 37.165 38.000 -1.218 0.000 1.392 345 I HN 0.554 nan 8.210 nan 0.000 0.545 346 R N 5.486 125.881 120.500 -0.174 0.000 2.543 346 R HA 0.364 4.703 4.340 -0.002 0.000 0.277 346 R C -0.432 175.850 176.300 -0.030 0.000 1.074 346 R CA -0.355 55.655 56.100 -0.151 0.000 1.076 346 R CB 0.364 30.584 30.300 -0.133 0.000 0.993 346 R HN 0.772 nan 8.270 nan 0.000 0.459 347 H N -3.175 115.868 119.070 -0.045 0.000 3.042 347 H HA 0.426 4.981 4.556 -0.002 0.000 0.346 347 H C -0.924 174.379 175.328 -0.042 0.000 1.294 347 H CA -0.960 55.086 56.048 -0.004 0.000 1.141 347 H CB 0.557 30.373 29.762 0.091 0.000 1.872 347 H HN 0.531 nan 8.280 nan 0.000 0.541 348 S N 0.762 116.521 115.700 0.099 0.000 2.652 348 S HA 0.410 4.879 4.470 -0.002 0.000 0.270 348 S C 0.335 175.006 174.600 0.120 0.000 1.243 348 S CA -1.039 57.173 58.200 0.020 0.000 0.999 348 S CB 1.353 64.547 63.200 -0.009 0.000 0.973 348 S HN 0.851 nan 8.310 nan 0.000 0.544 349 R N 1.187 121.689 120.500 0.004 0.000 2.538 349 R HA 0.138 4.477 4.340 -0.002 0.000 0.282 349 R C -1.035 175.251 176.300 -0.022 0.000 1.009 349 R CA 0.403 56.493 56.100 -0.018 0.000 1.063 349 R CB -0.782 29.446 30.300 -0.120 0.000 0.945 349 R HN 0.754 nan 8.270 nan 0.000 0.414 350 D N 2.957 123.328 120.400 -0.048 0.000 2.372 350 D HA 0.104 4.743 4.640 -0.002 0.000 0.243 350 D C -0.223 176.044 176.300 -0.054 0.000 1.121 350 D CA 0.078 54.023 54.000 -0.091 0.000 0.898 350 D CB 0.625 41.313 40.800 -0.187 0.000 1.202 350 D HN 0.330 nan 8.370 nan 0.000 0.428 351 K N 1.929 122.301 120.400 -0.047 0.000 2.382 351 K HA 0.054 4.373 4.320 -0.002 0.000 0.275 351 K C 0.117 176.720 176.600 0.005 0.000 1.009 351 K CA -0.232 56.046 56.287 -0.016 0.000 0.970 351 K CB 0.501 32.992 32.500 -0.015 0.000 0.934 351 K HN 0.342 nan 8.250 nan 0.000 0.479 352 K N 0.466 120.888 120.400 0.036 0.000 3.512 352 K HA -0.193 4.126 4.320 -0.002 0.000 0.309 352 K C -0.443 176.233 176.600 0.126 0.000 1.350 352 K CA 0.945 57.278 56.287 0.077 0.000 0.960 352 K CB -1.816 30.734 32.500 0.083 0.000 1.290 352 K HN 0.716 nan 8.250 nan 0.000 0.454 353 N N 1.340 120.102 118.700 0.103 0.000 2.571 353 N HA 0.104 4.843 4.740 -0.002 0.000 0.298 353 N C -1.047 174.563 175.510 0.166 0.000 1.671 353 N CA -0.177 52.976 53.050 0.172 0.000 0.900 353 N CB 0.615 39.170 38.487 0.114 0.000 1.365 353 N HN 0.097 nan 8.380 nan 0.000 0.493 354 E N 0.497 120.771 120.200 0.124 0.000 2.383 354 E HA 0.263 4.612 4.350 -0.002 0.000 0.264 354 E C -2.264 174.441 176.600 0.175 0.000 1.050 354 E CA -1.641 54.814 56.400 0.093 0.000 0.896 354 E CB 0.195 29.929 29.700 0.057 0.000 0.982 354 E HN 0.226 nan 8.360 nan 0.000 0.424 355 P HA -0.141 nan 4.420 nan 0.000 0.259 355 P C -0.631 176.798 177.300 0.215 0.000 1.163 355 P CA 0.281 63.569 63.100 0.312 0.000 0.760 355 P CB 0.284 32.100 31.700 0.194 0.000 0.762 356 N N 5.390 124.216 118.700 0.210 0.000 2.420 356 N HA 0.080 4.819 4.740 -0.002 0.000 0.262 356 N C -1.635 173.906 175.510 0.052 0.000 1.144 356 N CA -2.052 51.059 53.050 0.102 0.000 0.952 356 N CB 0.199 38.731 38.487 0.074 0.000 1.081 356 N HN 0.173 nan 8.380 nan 0.000 0.480 357 P HA -0.087 nan 4.420 nan 0.000 0.222 357 P C 0.286 177.617 177.300 0.051 0.000 1.147 357 P CA 1.304 64.445 63.100 0.067 0.000 0.790 357 P CB 0.277 32.013 31.700 0.061 0.000 0.780 358 Q N -0.830 118.973 119.800 0.004 0.000 2.360 358 Q HA 0.056 4.395 4.340 -0.002 0.000 0.202 358 Q C 2.094 178.058 176.000 -0.059 0.000 0.915 358 Q CA -0.075 55.719 55.803 -0.016 0.000 0.943 358 Q CB -0.202 28.503 28.738 -0.055 0.000 1.064 358 Q HN 0.383 nan 8.270 nan 0.000 0.511 359 R N 0.413 120.836 120.500 -0.127 0.000 2.091 359 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 359 R C 1.367 177.564 176.300 -0.172 0.000 1.136 359 R CA 1.640 57.633 56.100 -0.178 0.000 0.959 359 R CB -0.756 29.367 30.300 -0.295 0.000 0.856 359 R HN 0.180 nan 8.270 nan 0.000 0.437 360 F N 1.812 121.810 119.950 0.080 0.000 2.234 360 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 360 F C 2.070 177.903 175.800 0.055 0.000 1.087 360 F CA 0.997 59.032 58.000 0.058 0.000 1.340 360 F CB -0.136 38.887 39.000 0.037 0.000 1.031 360 F HN 0.027 nan 8.300 nan 0.000 0.500 361 D N 0.116 120.639 120.400 0.205 0.000 2.103 361 D HA -0.087 4.552 4.640 -0.002 0.000 0.199 361 D C 2.301 178.719 176.300 0.196 0.000 0.978 361 D CA 0.973 55.080 54.000 0.179 0.000 0.829 361 D CB -0.317 40.568 40.800 0.141 0.000 0.981 361 D HN 0.199 nan 8.370 nan 0.000 0.464 362 R N 0.656 121.220 120.500 0.107 0.000 2.091 362 R HA -0.072 4.267 4.340 -0.002 0.000 0.238 362 R C 2.527 178.952 176.300 0.208 0.000 1.136 362 R CA 1.052 57.201 56.100 0.081 0.000 0.959 362 R CB -0.492 29.662 30.300 -0.244 0.000 0.856 362 R HN 0.370 nan 8.270 nan 0.000 0.437 363 I N -2.354 118.346 120.570 0.217 0.000 2.830 363 I HA 0.037 4.206 4.170 -0.002 0.000 0.263 363 I C 1.941 178.132 176.117 0.124 0.000 1.230 363 I CA 1.136 62.556 61.300 0.199 0.000 1.480 363 I CB -0.296 37.796 38.000 0.154 0.000 1.095 363 I HN -0.066 nan 8.210 nan 0.000 0.455 364 A N 0.561 123.406 122.820 0.042 0.000 2.169 364 A HA -0.004 4.315 4.320 -0.002 0.000 0.212 364 A C 1.277 178.670 177.584 -0.319 0.000 1.153 364 A CA 0.686 52.639 52.037 -0.141 0.000 0.756 364 A CB -0.907 17.944 19.000 -0.250 0.000 0.813 364 A HN 0.665 nan 8.150 nan 0.000 0.471 365 H N -1.847 117.284 119.070 0.101 0.000 2.581 365 H HA 0.151 4.706 4.556 -0.002 0.000 0.275 365 H C 1.512 176.875 175.328 0.058 0.000 1.126 365 H CA 0.505 56.590 56.048 0.060 0.000 1.097 365 H CB 0.359 30.136 29.762 0.024 0.000 1.626 365 H HN 0.299 nan 8.280 nan 0.000 0.565 366 T N 0.352 115.026 114.554 0.200 0.000 2.699 366 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 366 T C 1.962 176.681 174.700 0.033 0.000 1.036 366 T CA 1.635 63.851 62.100 0.193 0.000 1.147 366 T CB 0.055 69.102 68.868 0.297 0.000 0.862 366 T HN 0.397 nan 8.240 nan 0.000 0.446 367 K N 0.860 121.137 120.400 -0.204 0.000 2.152 367 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 367 K C 2.091 178.482 176.600 -0.349 0.000 1.048 367 K CA 1.476 57.286 56.287 -0.796 0.000 0.933 367 K CB 0.051 31.766 32.500 -1.308 0.000 0.721 367 K HN 0.540 nan 8.250 nan 0.000 0.447 368 E N -0.618 119.492 120.200 -0.151 0.000 2.024 368 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 368 E C 1.994 178.561 176.600 -0.055 0.000 0.974 368 E CA 1.510 57.859 56.400 -0.085 0.000 0.810 368 E CB -0.334 29.353 29.700 -0.022 0.000 0.775 368 E HN 0.402 nan 8.360 nan 0.000 0.453 369 T N 0.947 115.496 114.554 -0.009 0.000 2.897 369 T HA -0.196 4.153 4.350 -0.002 0.000 0.271 369 T C 2.104 176.803 174.700 -0.003 0.000 1.084 369 T CA 1.460 63.560 62.100 0.001 0.000 1.123 369 T CB -0.533 68.355 68.868 0.034 0.000 0.865 369 T HN 0.270 nan 8.240 nan 0.000 0.496 370 M N 0.339 119.931 119.600 -0.013 0.000 2.374 370 M HA 0.164 4.643 4.480 -0.002 0.000 0.264 370 M C 1.920 178.193 176.300 -0.045 0.000 1.067 370 M CA 1.363 56.651 55.300 -0.020 0.000 1.103 370 M CB -0.884 31.706 32.600 -0.017 0.000 1.402 370 M HN 0.171 nan 8.290 nan 0.000 0.444 371 L N 0.898 122.088 121.223 -0.054 0.000 2.141 371 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 371 L C 2.285 179.131 176.870 -0.041 0.000 1.094 371 L CA 1.403 56.211 54.840 -0.054 0.000 0.763 371 L CB -0.493 41.530 42.059 -0.059 0.000 0.908 371 L HN 0.591 nan 8.230 nan 0.000 0.437 372 S N -3.606 112.075 115.700 -0.033 0.000 2.603 372 S HA 0.130 4.599 4.470 -0.002 0.000 0.232 372 S C 0.035 174.626 174.600 -0.016 0.000 1.016 372 S CA -0.541 57.644 58.200 -0.025 0.000 0.976 372 S CB 0.244 63.429 63.200 -0.025 0.000 0.921 372 S HN 0.217 nan 8.310 nan 0.000 0.516 373 D N 0.271 120.664 120.400 -0.012 0.000 2.549 373 D HA 0.676 5.315 4.640 -0.002 0.000 0.251 373 D C 0.264 176.561 176.300 -0.005 0.000 1.153 373 D CA 0.430 54.431 54.000 0.003 0.000 0.861 373 D CB 1.150 41.963 40.800 0.022 0.000 1.207 373 D HN 0.348 nan 8.370 nan 0.000 0.543 374 G N 2.456 111.250 108.800 -0.009 0.000 2.439 374 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.186 374 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.186 374 G C 0.564 175.443 174.900 -0.036 0.000 1.260 374 G CA -0.247 44.829 45.100 -0.041 0.000 1.020 374 G HN 0.432 nan 8.290 nan 0.000 0.470 375 L N 1.402 122.571 121.223 -0.091 0.000 2.043 375 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 375 L C 2.814 179.693 176.870 0.015 0.000 1.075 375 L CA 2.378 57.202 54.840 -0.027 0.000 0.752 375 L CB -0.494 41.523 42.059 -0.070 0.000 0.891 375 L HN 0.742 nan 8.230 nan 0.000 0.432 376 N N -0.953 117.740 118.700 -0.011 0.000 2.573 376 N HA -0.145 4.594 4.740 -0.002 0.000 0.187 376 N C 1.183 176.701 175.510 0.013 0.000 1.107 376 N CA 1.230 54.282 53.050 0.004 0.000 0.918 376 N CB -0.289 38.191 38.487 -0.011 0.000 0.966 376 N HN 0.361 nan 8.380 nan 0.000 0.448 377 S N -1.537 114.174 115.700 0.019 0.000 2.819 377 S HA 0.234 4.703 4.470 -0.002 0.000 0.249 377 S C 0.077 174.707 174.600 0.050 0.000 1.030 377 S CA -0.837 57.378 58.200 0.025 0.000 1.052 377 S CB -0.411 62.797 63.200 0.014 0.000 1.017 377 S HN 0.158 nan 8.310 nan 0.000 0.576 378 L N 4.184 125.453 121.223 0.076 0.000 2.462 378 L HA 0.571 4.910 4.340 -0.002 0.000 0.272 378 L C -0.080 176.886 176.870 0.160 0.000 1.166 378 L CA 1.095 56.016 54.840 0.135 0.000 0.880 378 L CB 0.574 42.744 42.059 0.185 0.000 1.142 378 L HN 0.472 nan 8.230 nan 0.000 0.473 379 T N 2.750 117.413 114.554 0.181 0.000 2.912 379 T HA 0.782 5.131 4.350 -0.002 0.000 0.299 379 T C -0.849 174.000 174.700 0.248 0.000 1.052 379 T CA -0.399 61.776 62.100 0.125 0.000 0.996 379 T CB 1.522 70.420 68.868 0.050 0.000 1.070 379 T HN 0.807 nan 8.240 nan 0.000 0.465 380 Y N -0.205 120.113 120.300 0.030 0.000 2.774 380 Y HA 0.692 5.241 4.550 -0.002 0.000 0.346 380 Y C -1.795 174.124 175.900 0.032 0.000 1.222 380 Y CA -1.592 56.526 58.100 0.031 0.000 1.088 380 Y CB 1.489 39.972 38.460 0.038 0.000 1.354 380 Y HN 0.887 nan 8.280 nan 0.000 0.455 381 M N 2.845 122.555 119.600 0.183 0.000 2.259 381 M HA 0.639 5.118 4.480 -0.002 0.000 0.304 381 M C -1.948 174.463 176.300 0.186 0.000 1.019 381 M CA -1.014 54.337 55.300 0.086 0.000 0.922 381 M CB 1.849 34.480 32.600 0.052 0.000 1.600 381 M HN 0.656 nan 8.290 nan 0.000 0.433 382 V N 6.553 126.563 119.914 0.160 0.000 2.427 382 V HA 0.117 4.236 4.120 -0.002 0.000 0.268 382 V C 0.869 177.025 176.094 0.104 0.000 1.046 382 V CA 0.073 62.475 62.300 0.170 0.000 0.970 382 V CB 0.886 32.812 31.823 0.171 0.000 1.001 382 V HN 0.921 nan 8.190 nan 0.000 0.476 383 L N 3.428 124.711 121.223 0.100 0.000 2.416 383 L HA 0.399 4.738 4.340 -0.002 0.000 0.216 383 L C 0.850 177.757 176.870 0.063 0.000 1.098 383 L CA 0.574 55.459 54.840 0.074 0.000 0.840 383 L CB 0.178 42.282 42.059 0.076 0.000 0.981 383 L HN 0.757 nan 8.230 nan 0.000 0.462 384 E N -0.261 119.980 120.200 0.069 0.000 2.431 384 E HA 0.339 4.687 4.350 -0.002 0.000 0.287 384 E C -1.921 174.710 176.600 0.052 0.000 1.032 384 E CA -0.431 55.999 56.400 0.050 0.000 0.839 384 E CB 2.371 32.098 29.700 0.045 0.000 1.218 384 E HN -0.232 nan 8.360 nan 0.000 0.424 385 V N 3.399 123.329 119.914 0.026 0.000 2.483 385 V HA 0.398 4.517 4.120 -0.002 0.000 0.297 385 V C -0.768 175.297 176.094 -0.048 0.000 1.027 385 V CA -0.607 61.704 62.300 0.018 0.000 0.855 385 V CB 1.654 33.497 31.823 0.033 0.000 0.995 385 V HN 0.615 nan 8.190 nan 0.000 0.424 386 Q N 4.546 124.294 119.800 -0.086 0.000 2.330 386 Q HA 0.601 4.940 4.340 -0.002 0.000 0.269 386 Q C -0.956 174.851 176.000 -0.322 0.000 1.022 386 Q CA -0.921 54.729 55.803 -0.255 0.000 0.796 386 Q CB 2.649 31.178 28.738 -0.349 0.000 1.271 386 Q HN 0.484 nan 8.270 nan 0.000 0.450 387 R N 2.571 122.849 120.500 -0.370 0.000 2.265 387 R HA 0.399 4.738 4.340 -0.002 0.000 0.328 387 R C -1.092 174.956 176.300 -0.420 0.000 0.969 387 R CA -0.309 55.609 56.100 -0.304 0.000 0.832 387 R CB 0.468 30.661 30.300 -0.178 0.000 1.139 387 R HN 0.616 nan 8.270 nan 0.000 0.457 388 Y N 2.545 122.644 120.300 -0.335 0.000 2.567 388 Y HA 0.300 4.849 4.550 -0.002 0.000 0.333 388 Y C -1.056 174.692 175.900 -0.254 0.000 1.106 388 Y CA -2.267 55.618 58.100 -0.357 0.000 1.157 388 Y CB 1.536 39.595 38.460 -0.668 0.000 1.277 388 Y HN 0.344 nan 8.280 nan 0.000 0.490 389 P HA -0.104 nan 4.420 nan 0.000 0.220 389 P C 0.702 177.994 177.300 -0.013 0.000 1.148 389 P CA 1.601 64.692 63.100 -0.014 0.000 0.803 389 P CB 0.476 32.171 31.700 -0.008 0.000 0.782 390 L N -2.730 118.517 121.223 0.040 0.000 2.664 390 L HA 0.207 4.546 4.340 -0.002 0.000 0.233 390 L C 0.580 177.725 176.870 0.459 0.000 1.113 390 L CA -0.206 54.746 54.840 0.186 0.000 0.896 390 L CB -0.080 42.142 42.059 0.271 0.000 1.163 390 L HN 0.040 nan 8.230 nan 0.000 0.497 391 Y N -4.438 115.946 120.300 0.140 0.000 2.774 391 Y HA 0.472 5.021 4.550 -0.002 0.000 0.346 391 Y C -0.945 174.973 175.900 0.030 0.000 1.222 391 Y CA -1.308 56.837 58.100 0.075 0.000 1.088 391 Y CB 0.702 39.200 38.460 0.062 0.000 1.354 391 Y HN -0.360 nan 8.280 nan 0.000 0.455 392 T N 2.480 117.037 114.554 0.005 0.000 2.771 392 T HA 0.413 4.762 4.350 -0.002 0.000 0.281 392 T C -1.131 173.641 174.700 0.120 0.000 0.982 392 T CA -0.794 61.263 62.100 -0.073 0.000 0.978 392 T CB 0.943 69.670 68.868 -0.236 0.000 0.930 392 T HN 0.616 nan 8.240 nan 0.000 0.447 393 K N 4.347 124.821 120.400 0.123 0.000 2.394 393 K HA 0.532 4.851 4.320 -0.002 0.000 0.260 393 K C -1.035 175.632 176.600 0.111 0.000 0.967 393 K CA -0.619 55.770 56.287 0.170 0.000 0.855 393 K CB 0.612 33.272 32.500 0.265 0.000 1.101 393 K HN 0.556 nan 8.250 nan 0.000 0.433 394 I N 3.970 124.616 120.570 0.127 0.000 2.328 394 I HA 0.168 4.337 4.170 -0.002 0.000 0.287 394 I C -0.267 175.920 176.117 0.117 0.000 1.012 394 I CA -0.733 60.640 61.300 0.122 0.000 1.195 394 I CB 1.869 39.955 38.000 0.144 0.000 1.350 394 I HN 0.513 nan 8.210 nan 0.000 0.464 395 T N 6.557 121.179 114.554 0.113 0.000 2.743 395 T HA 0.458 4.807 4.350 -0.002 0.000 0.293 395 T C -0.025 174.746 174.700 0.119 0.000 0.945 395 T CA -0.467 61.706 62.100 0.122 0.000 1.030 395 T CB 1.072 70.011 68.868 0.118 0.000 0.912 395 T HN 0.445 nan 8.240 nan 0.000 0.483 396 V N 0.547 120.530 119.914 0.115 0.000 2.876 396 V HA 0.657 4.776 4.120 -0.002 0.000 0.312 396 V C -0.782 175.379 176.094 0.113 0.000 1.085 396 V CA -1.178 61.199 62.300 0.128 0.000 0.945 396 V CB 2.325 34.214 31.823 0.111 0.000 1.017 396 V HN 0.665 nan 8.190 nan 0.000 0.428 397 D N 3.221 123.698 120.400 0.130 0.000 2.396 397 D HA 0.370 5.009 4.640 -0.002 0.000 0.225 397 D C 0.660 177.029 176.300 0.116 0.000 1.121 397 D CA -0.406 53.655 54.000 0.102 0.000 0.853 397 D CB 1.389 42.241 40.800 0.088 0.000 1.043 397 D HN 0.781 nan 8.370 nan 0.000 0.500 398 I N 1.197 121.815 120.570 0.079 0.000 3.891 398 I HA 0.405 4.574 4.170 -0.002 0.000 0.331 398 I C 1.186 177.337 176.117 0.055 0.000 1.406 398 I CA -0.493 60.853 61.300 0.077 0.000 1.139 398 I CB 0.071 38.084 38.000 0.021 0.000 1.056 398 I HN 0.434 nan 8.210 nan 0.000 0.399 399 G N 2.396 111.227 108.800 0.052 0.000 2.583 399 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.292 399 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.292 399 G C 0.118 175.035 174.900 0.028 0.000 1.203 399 G CA 0.893 46.016 45.100 0.040 0.000 0.987 399 G HN 0.862 nan 8.290 nan 0.000 0.554 400 T N -3.556 111.012 114.554 0.023 0.000 2.787 400 T HA 0.571 4.920 4.350 -0.002 0.000 0.297 400 T C -0.189 174.518 174.700 0.011 0.000 1.221 400 T CA -0.012 62.099 62.100 0.017 0.000 1.006 400 T CB 1.493 70.372 68.868 0.018 0.000 1.328 400 T HN 1.323 nan 8.240 nan 0.000 0.509 401 c N 2.412 121.015 118.600 0.005 0.000 2.466 401 c HA 0.886 5.455 4.570 -0.002 0.000 0.379 401 c C 1.152 175.232 174.090 -0.017 0.000 1.251 401 c CA -0.192 56.132 56.329 -0.008 0.000 2.263 401 c CB 0.402 42.899 42.510 -0.020 0.000 2.511 401 c HN 1.124 nan 8.230 nan 0.000 0.573 402 S N 0.000 115.684 115.700 -0.026 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 402 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 402 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517