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 1nqi_1_B 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 YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 0.000 176.863 176.870 -0.012 0.000 1.165 131 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 131 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 132 T N 1.288 115.836 114.554 -0.009 0.000 2.950 132 T HA 0.813 5.148 4.350 -0.024 0.000 0.288 132 T C 0.199 174.894 174.700 -0.008 0.000 1.035 132 T CA 0.350 62.445 62.100 -0.008 0.000 1.028 132 T CB 1.652 70.518 68.868 -0.003 0.000 1.109 132 T HN 0.479 nan 8.240 nan 0.000 0.514 133 A N 1.714 124.527 122.820 -0.011 0.000 2.531 133 A HA 0.367 4.672 4.320 -0.024 0.000 0.236 133 A C 0.803 178.384 177.584 -0.005 0.000 1.062 133 A CA -0.308 51.720 52.037 -0.016 0.000 0.760 133 A CB -0.656 18.330 19.000 -0.023 0.000 0.995 133 A HN 1.007 nan 8.150 nan 0.000 0.501 134 c N 3.911 122.509 118.600 -0.003 0.000 2.676 134 c HA 0.395 4.950 4.570 -0.024 0.000 0.416 134 c C -1.239 172.865 174.090 0.023 0.000 1.299 134 c CA -0.548 55.793 56.329 0.020 0.000 2.048 134 c CB -0.338 42.198 42.510 0.043 0.000 2.713 134 c HN 0.788 nan 8.230 nan 0.000 0.624 135 P HA 0.028 nan 4.420 nan 0.000 0.270 135 P C 0.763 178.094 177.300 0.052 0.000 1.223 135 P CA 0.213 63.335 63.100 0.037 0.000 0.785 135 P CB 0.525 32.247 31.700 0.037 0.000 0.923 136 E N 0.726 120.958 120.200 0.052 0.000 2.086 136 E HA -0.201 4.135 4.350 -0.024 0.000 0.200 136 E C 0.420 177.073 176.600 0.087 0.000 1.012 136 E CA 1.461 57.902 56.400 0.070 0.000 0.812 136 E CB 0.223 29.960 29.700 0.061 0.000 0.743 136 E HN 0.608 nan 8.360 nan 0.000 0.453 137 E N 0.078 120.325 120.200 0.078 0.000 2.187 137 E HA 0.196 4.531 4.350 -0.024 0.000 0.268 137 E C -1.125 175.513 176.600 0.063 0.000 0.896 137 E CA -0.294 56.156 56.400 0.085 0.000 0.766 137 E CB 1.476 31.238 29.700 0.104 0.000 1.142 137 E HN -0.073 nan 8.360 nan 0.000 0.408 138 S N 4.337 120.065 115.700 0.046 0.000 2.549 138 S HA 0.173 4.629 4.470 -0.024 0.000 0.279 138 S C -1.450 173.157 174.600 0.012 0.000 1.321 138 S CA -1.139 57.078 58.200 0.027 0.000 1.054 138 S CB 0.871 64.077 63.200 0.009 0.000 0.899 138 S HN 0.533 nan 8.310 nan 0.000 0.497 139 P HA 0.086 nan 4.420 nan 0.000 0.245 139 P C 0.807 178.104 177.300 -0.005 0.000 1.212 139 P CA 0.418 63.526 63.100 0.013 0.000 0.774 139 P CB 0.023 31.734 31.700 0.019 0.000 0.999 140 L N -1.393 119.819 121.223 -0.019 0.000 2.558 140 L HA 0.084 4.410 4.340 -0.024 0.000 0.225 140 L C 0.678 177.505 176.870 -0.073 0.000 1.128 140 L CA -0.311 54.508 54.840 -0.035 0.000 0.868 140 L CB -0.559 41.484 42.059 -0.028 0.000 1.006 140 L HN -0.095 nan 8.230 nan 0.000 0.454 141 L N 0.526 121.682 121.223 -0.111 0.000 2.490 141 L HA -0.047 4.278 4.340 -0.024 0.000 0.274 141 L C 1.235 178.025 176.870 -0.134 0.000 1.201 141 L CA 0.646 55.365 54.840 -0.202 0.000 0.869 141 L CB 0.817 42.615 42.059 -0.435 0.000 1.123 141 L HN -0.038 nan 8.230 nan 0.000 0.484 142 V N -0.120 119.717 119.914 -0.129 0.000 3.621 142 V HA 0.674 4.779 4.120 -0.024 0.000 0.263 142 V C 1.083 177.167 176.094 -0.017 0.000 1.272 142 V CA 0.586 62.851 62.300 -0.060 0.000 1.080 142 V CB -0.289 31.497 31.823 -0.061 0.000 0.816 142 V HN 1.103 nan 8.190 nan 0.000 0.451 143 G N 1.367 110.151 108.800 -0.026 0.000 2.496 143 G HA2 -0.167 3.778 3.960 -0.024 0.000 0.243 143 G HA3 -0.167 3.778 3.960 -0.024 0.000 0.243 143 G C -2.588 172.325 174.900 0.021 0.000 1.176 143 G CA -0.164 45.003 45.100 0.112 0.000 0.940 143 G HN 0.624 nan 8.290 nan 0.000 0.573 144 P HA 0.407 nan 4.420 nan 0.000 0.269 144 P C -0.325 176.937 177.300 -0.064 0.000 1.209 144 P CA 0.598 63.669 63.100 -0.048 0.000 0.776 144 P CB 0.530 32.193 31.700 -0.062 0.000 0.876 145 M N 1.341 120.887 119.600 -0.091 0.000 2.550 145 M HA 0.327 4.793 4.480 -0.024 0.000 0.292 145 M C -0.697 175.533 176.300 -0.117 0.000 1.221 145 M CA -1.181 54.063 55.300 -0.093 0.000 0.873 145 M CB 1.989 34.526 32.600 -0.104 0.000 1.727 145 M HN 0.041 nan 8.290 nan 0.000 0.459 146 L N 3.327 124.495 121.223 -0.091 0.000 2.319 146 L HA 0.430 4.755 4.340 -0.024 0.000 0.280 146 L C -0.830 175.935 176.870 -0.176 0.000 1.099 146 L CA 0.205 54.980 54.840 -0.108 0.000 0.828 146 L CB 0.555 42.581 42.059 -0.055 0.000 1.150 146 L HN 0.432 nan 8.230 nan 0.000 0.442 147 I N 4.439 124.821 120.570 -0.313 0.000 2.410 147 I HA 0.371 4.526 4.170 -0.024 0.000 0.286 147 I C -0.180 175.526 176.117 -0.685 0.000 1.009 147 I CA -0.527 60.391 61.300 -0.638 0.000 1.111 147 I CB 1.449 39.003 38.000 -0.744 0.000 1.262 147 I HN 0.670 nan 8.210 nan 0.000 0.443 148 E N 5.350 125.183 120.200 -0.612 0.000 2.340 148 E HA 0.541 4.876 4.350 -0.024 0.000 0.273 148 E C -1.534 174.652 176.600 -0.690 0.000 0.891 148 E CA -0.660 55.375 56.400 -0.607 0.000 0.757 148 E CB 2.068 31.642 29.700 -0.210 0.000 1.231 148 E HN 0.334 nan 8.360 nan 0.000 0.439 149 F N 1.714 121.526 119.950 -0.230 0.000 2.893 149 F HA 0.272 4.784 4.527 -0.025 0.000 0.340 149 F C 0.956 176.671 175.800 -0.141 0.000 1.300 149 F CA -0.541 57.144 58.000 -0.525 0.000 1.227 149 F CB 0.019 38.664 39.000 -0.591 0.000 1.044 149 F HN 0.531 nan 8.300 nan 0.000 0.512 150 N N 0.032 118.783 118.700 0.086 0.000 2.571 150 N HA 0.185 4.910 4.740 -0.024 0.000 0.195 150 N C 0.554 176.156 175.510 0.154 0.000 1.040 150 N CA -0.131 52.988 53.050 0.116 0.000 0.890 150 N CB 0.468 38.984 38.487 0.049 0.000 1.233 150 N HN 0.159 nan 8.380 nan 0.000 0.435 151 I N 2.546 123.200 120.570 0.140 0.000 2.575 151 I HA 0.206 4.361 4.170 -0.024 0.000 0.285 151 I C -2.232 173.964 176.117 0.132 0.000 1.085 151 I CA -1.798 59.560 61.300 0.097 0.000 1.403 151 I CB 0.696 38.714 38.000 0.030 0.000 1.409 151 I HN -0.054 nan 8.210 nan 0.000 0.557 152 P HA 0.179 nan 4.420 nan 0.000 0.275 152 P C -0.804 176.390 177.300 -0.177 0.000 1.227 152 P CA -0.234 62.837 63.100 -0.049 0.000 0.781 152 P CB 0.871 32.550 31.700 -0.035 0.000 0.906 153 V N 2.741 122.465 119.914 -0.316 0.000 2.612 153 V HA 0.333 4.438 4.120 -0.024 0.000 0.301 153 V C 0.120 176.087 176.094 -0.212 0.000 1.046 153 V CA -0.096 61.984 62.300 -0.366 0.000 0.946 153 V CB 1.685 33.203 31.823 -0.509 0.000 1.003 153 V HN 0.601 nan 8.190 nan 0.000 0.459 154 D N 3.214 123.524 120.400 -0.150 0.000 2.421 154 D HA 0.238 4.863 4.640 -0.024 0.000 0.254 154 D C 0.474 176.753 176.300 -0.034 0.000 1.238 154 D CA -0.490 53.464 54.000 -0.078 0.000 0.919 154 D CB 1.821 42.586 40.800 -0.058 0.000 1.152 154 D HN 0.258 nan 8.370 nan 0.000 0.552 155 L N 3.579 124.788 121.223 -0.023 0.000 2.129 155 L HA -0.162 4.163 4.340 -0.024 0.000 0.212 155 L C 2.463 179.339 176.870 0.010 0.000 1.087 155 L CA 1.096 55.944 54.840 0.013 0.000 0.757 155 L CB -0.706 41.359 42.059 0.009 0.000 0.896 155 L HN 0.309 nan 8.230 nan 0.000 0.434 156 K N -0.142 120.255 120.400 -0.005 0.000 2.097 156 K HA -0.070 4.235 4.320 -0.024 0.000 0.206 156 K C 2.059 178.661 176.600 0.003 0.000 1.049 156 K CA 1.123 57.408 56.287 -0.003 0.000 0.933 156 K CB -0.466 32.031 32.500 -0.006 0.000 0.717 156 K HN 0.181 nan 8.250 nan 0.000 0.442 157 L N 0.536 121.763 121.223 0.007 0.000 2.044 157 L HA -0.116 4.210 4.340 -0.024 0.000 0.205 157 L C 2.358 179.250 176.870 0.036 0.000 1.075 157 L CA 1.075 55.925 54.840 0.018 0.000 0.747 157 L CB -1.016 41.053 42.059 0.016 0.000 0.903 157 L HN -0.099 nan 8.230 nan 0.000 0.435 158 V N 0.315 120.264 119.914 0.058 0.000 2.282 158 V HA -0.311 3.794 4.120 -0.024 0.000 0.249 158 V C 2.439 178.544 176.094 0.018 0.000 1.057 158 V CA 1.866 64.213 62.300 0.078 0.000 1.032 158 V CB -0.619 31.274 31.823 0.117 0.000 0.645 158 V HN 0.500 nan 8.190 nan 0.000 0.447 159 E N -0.295 119.907 120.200 0.004 0.000 2.106 159 E HA -0.281 4.054 4.350 -0.024 0.000 0.192 159 E C 2.244 178.832 176.600 -0.021 0.000 0.984 159 E CA 1.202 57.587 56.400 -0.024 0.000 0.806 159 E CB -0.182 29.507 29.700 -0.018 0.000 0.750 159 E HN 0.670 nan 8.360 nan 0.000 0.458 160 Q N 1.038 120.833 119.800 -0.007 0.000 2.079 160 Q HA -0.210 4.115 4.340 -0.024 0.000 0.200 160 Q C 2.085 178.080 176.000 -0.009 0.000 0.974 160 Q CA 1.359 57.159 55.803 -0.006 0.000 0.840 160 Q CB 0.115 28.853 28.738 0.000 0.000 0.898 160 Q HN 0.321 nan 8.270 nan 0.000 0.430 161 Q N -0.192 119.604 119.800 -0.006 0.000 2.291 161 Q HA -0.026 4.299 4.340 -0.024 0.000 0.205 161 Q C 0.112 176.093 176.000 -0.032 0.000 0.970 161 Q CA 0.631 56.424 55.803 -0.016 0.000 0.876 161 Q CB 0.292 29.020 28.738 -0.016 0.000 0.935 161 Q HN 0.311 nan 8.270 nan 0.000 0.455 162 N N 0.938 119.614 118.700 -0.040 0.000 2.914 162 N HA 0.114 4.839 4.740 -0.024 0.000 0.304 162 N C -2.136 173.349 175.510 -0.041 0.000 1.727 162 N CA -0.797 52.220 53.050 -0.055 0.000 0.986 162 N CB 1.037 39.462 38.487 -0.103 0.000 1.297 162 N HN 0.173 nan 8.380 nan 0.000 0.490 163 P HA -0.128 nan 4.420 nan 0.000 0.221 163 P C 1.097 178.405 177.300 0.013 0.000 1.145 163 P CA 1.010 64.107 63.100 -0.006 0.000 0.795 163 P CB 0.610 32.310 31.700 -0.001 0.000 0.775 164 K N -0.262 120.170 120.400 0.055 0.000 2.432 164 K HA 0.083 4.389 4.320 -0.024 0.000 0.196 164 K C 0.471 177.159 176.600 0.147 0.000 1.038 164 K CA 0.101 56.463 56.287 0.125 0.000 0.986 164 K CB -0.519 32.153 32.500 0.286 0.000 0.782 164 K HN -0.022 nan 8.250 nan 0.000 0.485 165 V N 2.763 122.721 119.914 0.074 0.000 2.508 165 V HA 0.059 4.164 4.120 -0.024 0.000 0.281 165 V C 0.306 176.379 176.094 -0.036 0.000 1.041 165 V CA -0.160 62.148 62.300 0.014 0.000 1.016 165 V CB 0.963 32.692 31.823 -0.156 0.000 0.984 165 V HN 0.171 nan 8.190 nan 0.000 0.478 166 K N 3.913 124.283 120.400 -0.050 0.000 2.132 166 K HA 0.511 4.817 4.320 -0.024 0.000 0.241 166 K C -0.168 176.394 176.600 -0.064 0.000 1.000 166 K CA -0.978 55.270 56.287 -0.064 0.000 0.911 166 K CB 1.303 33.752 32.500 -0.086 0.000 1.093 166 K HN 0.447 nan 8.250 nan 0.000 0.460 167 L N 1.604 122.790 121.223 -0.062 0.000 2.720 167 L HA -0.224 4.101 4.340 -0.024 0.000 0.289 167 L C 0.984 177.812 176.870 -0.070 0.000 1.232 167 L CA 1.542 56.345 54.840 -0.062 0.000 0.915 167 L CB -0.372 41.650 42.059 -0.062 0.000 1.184 167 L HN 1.126 nan 8.230 nan 0.000 0.491 168 G N 2.472 111.228 108.800 -0.072 0.000 2.175 168 G HA2 -0.174 3.771 3.960 -0.024 0.000 0.244 168 G HA3 -0.174 3.771 3.960 -0.024 0.000 0.244 168 G C 0.764 175.631 174.900 -0.055 0.000 0.982 168 G CA -0.003 45.045 45.100 -0.087 0.000 0.641 168 G HN 1.728 nan 8.290 nan 0.000 0.527 169 G N -0.922 107.883 108.800 0.008 0.000 2.289 169 G HA2 -0.131 3.814 3.960 -0.024 0.000 0.280 169 G HA3 -0.131 3.814 3.960 -0.024 0.000 0.280 169 G C 0.115 175.041 174.900 0.043 0.000 1.089 169 G CA 0.790 45.966 45.100 0.127 0.000 0.939 169 G HN 0.796 nan 8.290 nan 0.000 0.499 170 R N -0.921 119.536 120.500 -0.072 0.000 2.604 170 R HA 0.750 5.075 4.340 -0.024 0.000 0.287 170 R C -0.840 175.337 176.300 -0.205 0.000 0.970 170 R CA -0.833 55.161 56.100 -0.177 0.000 0.946 170 R CB 1.796 31.988 30.300 -0.180 0.000 1.127 170 R HN 0.488 nan 8.270 nan 0.000 0.473 171 Y N -0.505 119.477 120.300 -0.530 0.000 2.519 171 Y HA 0.375 4.910 4.550 -0.024 0.000 0.336 171 Y C -1.443 174.268 175.900 -0.315 0.000 1.089 171 Y CA -0.287 57.553 58.100 -0.433 0.000 1.025 171 Y CB 2.347 40.473 38.460 -0.556 0.000 1.318 171 Y HN 0.515 nan 8.280 nan 0.000 0.452 172 T N 7.029 121.011 114.554 -0.954 0.000 2.991 172 T HA 0.356 4.692 4.350 -0.024 0.000 0.303 172 T C -3.011 171.210 174.700 -0.798 0.000 1.015 172 T CA -1.345 60.390 62.100 -0.609 0.000 1.007 172 T CB 1.888 70.555 68.868 -0.336 0.000 1.034 172 T HN 0.347 nan 8.240 nan 0.000 0.446 173 P HA 0.134 nan 4.420 nan 0.000 0.263 173 P C 0.834 178.034 177.300 -0.166 0.000 1.195 173 P CA -0.058 62.921 63.100 -0.201 0.000 0.762 173 P CB 0.313 32.036 31.700 0.038 0.000 0.799 174 M N 0.411 119.931 119.600 -0.134 0.000 2.441 174 M HA 0.143 4.608 4.480 -0.024 0.000 0.244 174 M C 0.428 176.705 176.300 -0.039 0.000 1.122 174 M CA 1.003 56.249 55.300 -0.090 0.000 1.041 174 M CB 0.009 32.559 32.600 -0.084 0.000 1.438 174 M HN 0.001 nan 8.290 nan 0.000 0.484 175 D N 1.429 121.822 120.400 -0.013 0.000 2.183 175 D HA 0.078 4.703 4.640 -0.024 0.000 0.205 175 D C 0.779 177.082 176.300 0.005 0.000 0.962 175 D CA 0.949 54.953 54.000 0.006 0.000 0.849 175 D CB 0.557 41.375 40.800 0.030 0.000 0.978 175 D HN 0.640 nan 8.370 nan 0.000 0.488 176 c N -1.356 117.248 118.600 0.006 0.000 3.336 176 c HA 0.660 5.215 4.570 -0.024 0.000 0.339 176 c C -0.457 173.632 174.090 -0.001 0.000 1.468 176 c CA -1.383 54.949 56.329 0.005 0.000 1.287 176 c CB 0.800 43.320 42.510 0.017 0.000 1.682 176 c HN -0.006 nan 8.230 nan 0.000 0.451 177 I N 2.472 123.038 120.570 -0.006 0.000 2.312 177 I HA 0.352 4.507 4.170 -0.024 0.000 0.290 177 I C 0.447 176.553 176.117 -0.017 0.000 1.008 177 I CA 0.364 61.656 61.300 -0.013 0.000 1.226 177 I CB 1.488 39.476 38.000 -0.021 0.000 1.371 177 I HN 0.779 nan 8.210 nan 0.000 0.468 178 S N 8.162 123.862 115.700 -0.000 0.000 2.513 178 S HA 0.348 4.803 4.470 -0.024 0.000 0.276 178 S C -1.168 173.374 174.600 -0.096 0.000 1.254 178 S CA -1.264 56.925 58.200 -0.017 0.000 1.053 178 S CB 0.893 64.149 63.200 0.094 0.000 0.958 178 S HN 0.484 nan 8.310 nan 0.000 0.491 179 P HA 0.072 nan 4.420 nan 0.000 0.249 179 P C -0.524 176.619 177.300 -0.262 0.000 1.229 179 P CA 0.229 63.165 63.100 -0.273 0.000 0.788 179 P CB -0.039 31.465 31.700 -0.326 0.000 1.072 180 H N 1.457 120.555 119.070 0.047 0.000 2.872 180 H HA 0.288 4.829 4.556 -0.024 0.000 0.273 180 H C 0.211 175.616 175.328 0.128 0.000 1.205 180 H CA -0.200 55.886 56.048 0.064 0.000 1.342 180 H CB 0.275 30.070 29.762 0.056 0.000 1.469 180 H HN 0.099 nan 8.280 nan 0.000 0.487 181 K N 3.174 123.707 120.400 0.222 0.000 2.257 181 K HA 0.311 4.616 4.320 -0.024 0.000 0.270 181 K C -0.505 176.293 176.600 0.330 0.000 1.098 181 K CA -0.444 56.028 56.287 0.308 0.000 0.943 181 K CB 1.181 33.798 32.500 0.196 0.000 1.316 181 K HN 0.188 nan 8.250 nan 0.000 0.447 182 V N 2.352 122.466 119.914 0.334 0.000 2.370 182 V HA 0.371 4.476 4.120 -0.024 0.000 0.283 182 V C 0.059 176.072 176.094 -0.136 0.000 1.023 182 V CA -1.027 61.319 62.300 0.077 0.000 0.857 182 V CB 1.313 33.210 31.823 0.125 0.000 0.985 182 V HN 0.725 nan 8.190 nan 0.000 0.443 183 A N 6.734 129.116 122.820 -0.731 0.000 2.252 183 A HA 0.754 5.059 4.320 -0.024 0.000 0.309 183 A C -0.322 177.078 177.584 -0.306 0.000 1.285 183 A CA -0.378 51.155 52.037 -0.839 0.000 0.900 183 A CB 0.065 18.257 19.000 -1.347 0.000 1.157 183 A HN 0.810 nan 8.150 nan 0.000 0.536 184 I N 3.796 124.365 120.570 -0.002 0.000 2.304 184 I HA 0.274 4.429 4.170 -0.024 0.000 0.291 184 I C -0.592 175.561 176.117 0.060 0.000 1.018 184 I CA -0.079 61.248 61.300 0.046 0.000 1.260 184 I CB 1.056 39.175 38.000 0.199 0.000 1.390 184 I HN 0.499 nan 8.210 nan 0.000 0.475 185 I N 7.615 128.173 120.570 -0.020 0.000 2.362 185 I HA 0.393 4.548 4.170 -0.024 0.000 0.289 185 I C -0.266 175.877 176.117 0.043 0.000 0.994 185 I CA -0.325 61.003 61.300 0.048 0.000 1.158 185 I CB 1.409 39.460 38.000 0.085 0.000 1.315 185 I HN 0.385 nan 8.210 nan 0.000 0.451 186 I N 8.612 129.172 120.570 -0.016 0.000 2.382 186 I HA 0.331 4.487 4.170 -0.024 0.000 0.285 186 I C -2.250 173.922 176.117 0.091 0.000 1.007 186 I CA -2.059 59.205 61.300 -0.059 0.000 1.142 186 I CB 1.515 39.314 38.000 -0.336 0.000 1.289 186 I HN 0.245 nan 8.210 nan 0.000 0.453 187 P HA 0.183 nan 4.420 nan 0.000 0.271 187 P C -1.046 176.547 177.300 0.488 0.000 1.216 187 P CA 0.133 63.398 63.100 0.274 0.000 0.776 187 P CB 0.937 32.779 31.700 0.236 0.000 0.881 188 F N 2.100 122.249 119.950 0.331 0.000 2.665 188 F HA 0.572 5.084 4.527 -0.025 0.000 0.308 188 F C -1.142 174.843 175.800 0.309 0.000 1.112 188 F CA -0.685 57.467 58.000 0.254 0.000 0.972 188 F CB 2.058 41.111 39.000 0.089 0.000 1.295 188 F HN 0.203 nan 8.300 nan 0.000 0.440 189 R N 4.623 124.718 120.500 -0.676 0.000 2.792 189 R HA 0.181 4.507 4.340 -0.024 0.000 0.285 189 R C -0.852 174.952 176.300 -0.827 0.000 1.207 189 R CA -0.401 55.367 56.100 -0.555 0.000 1.091 189 R CB 1.143 31.408 30.300 -0.059 0.000 1.263 189 R HN 0.893 nan 8.270 nan 0.000 0.403 190 N N 2.111 120.323 118.700 -0.814 0.000 2.740 190 N HA -0.176 4.549 4.740 -0.024 0.000 0.248 190 N C -1.035 174.166 175.510 -0.516 0.000 1.062 190 N CA 0.847 53.607 53.050 -0.483 0.000 0.704 190 N CB -0.127 38.195 38.487 -0.275 0.000 0.968 190 N HN 0.624 nan 8.380 nan 0.000 0.547 191 R N 0.306 120.388 120.500 -0.697 0.000 2.711 191 R HA 0.140 4.465 4.340 -0.024 0.000 0.350 191 R C 0.935 177.315 176.300 0.133 0.000 1.146 191 R CA -0.387 55.498 56.100 -0.358 0.000 1.190 191 R CB 0.513 30.570 30.300 -0.405 0.000 1.312 191 R HN 0.321 nan 8.270 nan 0.000 0.635 192 Q N 1.151 121.077 119.800 0.210 0.000 2.135 192 Q HA -0.155 4.170 4.340 -0.024 0.000 0.204 192 Q C 1.346 177.411 176.000 0.108 0.000 0.981 192 Q CA 1.820 57.773 55.803 0.250 0.000 0.856 192 Q CB 0.330 29.169 28.738 0.167 0.000 0.902 192 Q HN 0.187 nan 8.270 nan 0.000 0.425 193 E N -0.734 119.488 120.200 0.038 0.000 2.106 193 E HA -0.168 4.168 4.350 -0.024 0.000 0.192 193 E C 1.939 178.662 176.600 0.205 0.000 0.984 193 E CA 1.099 57.525 56.400 0.043 0.000 0.806 193 E CB -0.281 29.442 29.700 0.038 0.000 0.750 193 E HN 0.563 nan 8.360 nan 0.000 0.458 194 H N 0.644 119.802 119.070 0.147 0.000 2.389 194 H HA -0.003 4.538 4.556 -0.025 0.000 0.299 194 H C 2.242 177.722 175.328 0.252 0.000 1.081 194 H CA 0.494 56.669 56.048 0.211 0.000 1.345 194 H CB -0.548 29.304 29.762 0.150 0.000 1.393 194 H HN 0.082 nan 8.280 nan 0.000 0.520 195 L N 0.623 122.035 121.223 0.315 0.000 2.042 195 L HA -0.234 4.091 4.340 -0.024 0.000 0.210 195 L C 2.135 179.111 176.870 0.177 0.000 1.076 195 L CA 1.525 56.460 54.840 0.159 0.000 0.749 195 L CB -0.179 41.812 42.059 -0.113 0.000 0.893 195 L HN 0.252 nan 8.230 nan 0.000 0.432 196 K N -0.916 119.542 120.400 0.096 0.000 2.009 196 K HA -0.243 4.062 4.320 -0.024 0.000 0.210 196 K C 1.966 178.637 176.600 0.118 0.000 1.049 196 K CA 2.037 58.337 56.287 0.021 0.000 0.929 196 K CB -0.421 31.986 32.500 -0.155 0.000 0.714 196 K HN 0.299 nan 8.250 nan 0.000 0.440 197 Y N -0.907 119.550 120.300 0.262 0.000 2.181 197 Y HA -0.283 4.253 4.550 -0.024 0.000 0.288 197 Y C 2.395 178.566 175.900 0.452 0.000 1.146 197 Y CA 0.986 59.310 58.100 0.373 0.000 1.164 197 Y CB -0.280 38.460 38.460 0.466 0.000 0.982 197 Y HN 0.262 nan 8.280 nan 0.000 0.515 198 W N 0.884 122.417 121.300 0.388 0.000 2.317 198 W HA -0.285 4.360 4.660 -0.025 0.000 0.318 198 W C 1.879 178.506 176.519 0.179 0.000 1.227 198 W CA 2.086 59.586 57.345 0.258 0.000 1.269 198 W CB -0.495 29.048 29.460 0.139 0.000 1.155 198 W HN -0.019 nan 8.180 nan 0.000 0.484 199 L N -1.019 120.495 121.223 0.485 0.000 2.056 199 L HA -0.242 4.083 4.340 -0.024 0.000 0.207 199 L C 2.406 179.407 176.870 0.218 0.000 1.078 199 L CA 1.614 56.675 54.840 0.369 0.000 0.749 199 L CB -1.400 40.906 42.059 0.413 0.000 0.901 199 L HN 0.091 nan 8.230 nan 0.000 0.433 200 Y N -0.283 120.054 120.300 0.061 0.000 2.165 200 Y HA -0.314 4.221 4.550 -0.025 0.000 0.286 200 Y C 2.258 178.037 175.900 -0.201 0.000 1.155 200 Y CA 1.599 59.642 58.100 -0.094 0.000 1.164 200 Y CB -0.362 37.985 38.460 -0.188 0.000 0.978 200 Y HN 0.056 nan 8.280 nan 0.000 0.513 201 Y N -1.564 118.686 120.300 -0.084 0.000 2.262 201 Y HA -0.128 4.408 4.550 -0.024 0.000 0.295 201 Y C 2.317 177.946 175.900 -0.451 0.000 1.121 201 Y CA 0.418 58.337 58.100 -0.302 0.000 1.144 201 Y CB -0.182 38.191 38.460 -0.144 0.000 1.043 201 Y HN 0.040 nan 8.280 nan 0.000 0.528 202 L N -0.440 120.479 121.223 -0.507 0.000 2.056 202 L HA -0.231 4.094 4.340 -0.024 0.000 0.207 202 L C 2.278 178.785 176.870 -0.605 0.000 1.078 202 L CA 1.822 56.174 54.840 -0.814 0.000 0.749 202 L CB -1.440 39.626 42.059 -1.655 0.000 0.901 202 L HN 0.408 nan 8.230 nan 0.000 0.433 203 H N -0.060 118.801 119.070 -0.348 0.000 2.319 203 H HA -0.125 4.417 4.556 -0.024 0.000 0.297 203 H C -0.288 174.888 175.328 -0.253 0.000 1.097 203 H CA 1.929 57.858 56.048 -0.199 0.000 1.285 203 H CB -1.381 28.360 29.762 -0.035 0.000 1.368 203 H HN 0.274 nan 8.280 nan 0.000 0.495 204 P HA -0.079 nan 4.420 nan 0.000 0.217 204 P C 1.838 178.998 177.300 -0.233 0.000 1.151 204 P CA 0.979 63.967 63.100 -0.187 0.000 0.828 204 P CB -0.083 31.492 31.700 -0.209 0.000 0.788 205 I N -1.179 119.215 120.570 -0.294 0.000 2.179 205 I HA -0.243 3.913 4.170 -0.024 0.000 0.242 205 I C 2.185 178.096 176.117 -0.344 0.000 1.088 205 I CA 1.473 62.581 61.300 -0.320 0.000 1.357 205 I CB -0.716 37.042 38.000 -0.404 0.000 1.051 205 I HN -0.118 nan 8.210 nan 0.000 0.409 206 L N -0.156 120.791 121.223 -0.459 0.000 2.131 206 L HA -0.230 4.095 4.340 -0.024 0.000 0.210 206 L C 2.561 179.259 176.870 -0.285 0.000 1.092 206 L CA 1.319 55.853 54.840 -0.510 0.000 0.759 206 L CB -0.610 40.822 42.059 -1.044 0.000 0.903 206 L HN 0.314 nan 8.230 nan 0.000 0.435 207 Q N -0.463 119.167 119.800 -0.282 0.000 2.083 207 Q HA -0.162 4.163 4.340 -0.024 0.000 0.198 207 Q C 2.369 178.290 176.000 -0.131 0.000 0.969 207 Q CA 1.074 56.665 55.803 -0.354 0.000 0.838 207 Q CB -0.053 28.356 28.738 -0.549 0.000 0.900 207 Q HN 0.342 nan 8.270 nan 0.000 0.436 208 R N 0.686 121.102 120.500 -0.140 0.000 2.096 208 R HA -0.149 4.176 4.340 -0.024 0.000 0.235 208 R C 1.833 178.097 176.300 -0.059 0.000 1.127 208 R CA 1.344 57.389 56.100 -0.092 0.000 0.968 208 R CB 0.080 30.303 30.300 -0.129 0.000 0.861 208 R HN 0.328 nan 8.270 nan 0.000 0.440 209 Q N 0.208 119.962 119.800 -0.077 0.000 2.515 209 Q HA -0.077 4.248 4.340 -0.024 0.000 0.212 209 Q C -0.336 175.701 176.000 0.063 0.000 0.970 209 Q CA 0.311 56.095 55.803 -0.031 0.000 0.941 209 Q CB 0.312 29.012 28.738 -0.064 0.000 0.998 209 Q HN 0.298 nan 8.270 nan 0.000 0.518 210 Q N 0.083 119.950 119.800 0.111 0.000 2.463 210 Q HA -0.197 4.128 4.340 -0.024 0.000 0.299 210 Q C -1.007 175.159 176.000 0.275 0.000 1.353 210 Q CA 0.289 56.219 55.803 0.212 0.000 0.828 210 Q CB -1.916 26.912 28.738 0.151 0.000 1.157 210 Q HN 0.404 nan 8.270 nan 0.000 0.436 211 L N -0.255 121.173 121.223 0.341 0.000 2.344 211 L HA 0.492 4.817 4.340 -0.024 0.000 0.272 211 L C 0.442 177.625 176.870 0.522 0.000 1.035 211 L CA -0.886 54.192 54.840 0.396 0.000 0.807 211 L CB 0.913 43.167 42.059 0.326 0.000 1.237 211 L HN -0.033 nan 8.230 nan 0.000 0.442 212 D N 1.323 121.956 120.400 0.388 0.000 2.499 212 D HA 0.253 4.879 4.640 -0.024 0.000 0.225 212 D C -0.937 175.567 176.300 0.341 0.000 1.124 212 D CA -0.201 53.952 54.000 0.255 0.000 0.938 212 D CB 0.067 40.979 40.800 0.186 0.000 1.014 212 D HN 0.313 nan 8.370 nan 0.000 0.517 213 Y N 0.447 120.907 120.300 0.267 0.000 2.650 213 Y HA 0.894 5.430 4.550 -0.024 0.000 0.331 213 Y C -0.029 176.033 175.900 0.270 0.000 1.082 213 Y CA -1.445 56.818 58.100 0.273 0.000 1.171 213 Y CB 1.316 39.899 38.460 0.205 0.000 1.326 213 Y HN 0.160 nan 8.280 nan 0.000 0.513 214 G N 1.385 110.429 108.800 0.407 0.000 2.682 214 G HA2 0.583 4.528 3.960 -0.024 0.000 0.300 214 G HA3 0.583 4.528 3.960 -0.024 0.000 0.300 214 G C -2.016 173.004 174.900 0.201 0.000 1.391 214 G CA -0.889 44.351 45.100 0.234 0.000 0.990 214 G HN 0.510 nan 8.290 nan 0.000 0.501 215 I N 1.686 122.277 120.570 0.034 0.000 2.321 215 I HA 0.353 4.509 4.170 -0.024 0.000 0.291 215 I C -1.078 174.901 176.117 -0.230 0.000 0.998 215 I CA -1.403 59.927 61.300 0.050 0.000 1.227 215 I CB 0.672 38.804 38.000 0.220 0.000 1.368 215 I HN 0.367 nan 8.210 nan 0.000 0.466 216 Y N 5.079 125.393 120.300 0.022 0.000 2.338 216 Y HA 0.421 4.956 4.550 -0.025 0.000 0.328 216 Y C 0.121 175.996 175.900 -0.043 0.000 0.965 216 Y CA -0.886 57.229 58.100 0.025 0.000 1.208 216 Y CB 1.866 40.336 38.460 0.016 0.000 1.132 216 Y HN 0.199 nan 8.280 nan 0.000 0.469 217 V N 5.721 125.678 119.914 0.073 0.000 2.364 217 V HA 0.257 4.362 4.120 -0.024 0.000 0.272 217 V C -0.129 176.014 176.094 0.082 0.000 1.036 217 V CA -0.565 61.700 62.300 -0.058 0.000 0.880 217 V CB 0.661 32.293 31.823 -0.318 0.000 0.991 217 V HN 0.487 nan 8.190 nan 0.000 0.460 218 I N 4.661 125.304 120.570 0.122 0.000 2.307 218 I HA 0.282 4.438 4.170 -0.024 0.000 0.287 218 I C 0.241 176.489 176.117 0.219 0.000 1.054 218 I CA -0.429 60.955 61.300 0.140 0.000 1.218 218 I CB 0.462 38.510 38.000 0.080 0.000 1.398 218 I HN 0.581 nan 8.210 nan 0.000 0.475 219 N N 5.483 124.335 118.700 0.253 0.000 2.419 219 N HA 0.073 4.798 4.740 -0.024 0.000 0.264 219 N C -0.185 175.469 175.510 0.240 0.000 1.031 219 N CA -0.181 53.088 53.050 0.365 0.000 0.951 219 N CB 0.923 39.660 38.487 0.417 0.000 1.101 219 N HN 0.513 nan 8.380 nan 0.000 0.488 220 Q N 3.004 122.943 119.800 0.232 0.000 2.296 220 Q HA 0.408 4.733 4.340 -0.024 0.000 0.263 220 Q C -0.587 175.517 176.000 0.172 0.000 1.026 220 Q CA -0.695 55.207 55.803 0.164 0.000 0.912 220 Q CB 0.495 29.322 28.738 0.148 0.000 1.198 220 Q HN 0.739 nan 8.270 nan 0.000 0.407 221 A N 3.448 126.360 122.820 0.153 0.000 2.313 221 A HA 0.777 5.082 4.320 -0.024 0.000 0.261 221 A C 0.566 178.229 177.584 0.132 0.000 1.090 221 A CA 0.530 52.650 52.037 0.138 0.000 0.807 221 A CB 0.257 19.333 19.000 0.127 0.000 1.055 221 A HN 1.148 nan 8.150 nan 0.000 0.492 222 G N -0.115 108.750 108.800 0.110 0.000 2.627 222 G HA2 -0.012 3.933 3.960 -0.024 0.000 0.214 222 G HA3 -0.012 3.933 3.960 -0.024 0.000 0.214 222 G C -0.193 174.767 174.900 0.100 0.000 1.331 222 G CA 0.165 45.325 45.100 0.101 0.000 0.891 222 G HN 0.809 nan 8.290 nan 0.000 0.539 223 E N -0.350 119.904 120.200 0.091 0.000 2.601 223 E HA 0.264 4.599 4.350 -0.024 0.000 0.219 223 E C 0.979 177.638 176.600 0.098 0.000 0.964 223 E CA 0.410 56.860 56.400 0.083 0.000 1.050 223 E CB 0.744 30.476 29.700 0.053 0.000 1.068 223 E HN 0.445 nan 8.360 nan 0.000 0.496 224 S N 1.566 117.340 115.700 0.124 0.000 2.608 224 S HA 0.214 4.669 4.470 -0.024 0.000 0.261 224 S C 0.786 175.530 174.600 0.241 0.000 1.314 224 S CA -0.416 57.865 58.200 0.135 0.000 0.992 224 S CB 0.517 63.780 63.200 0.106 0.000 0.935 224 S HN 0.101 nan 8.310 nan 0.000 0.564 225 M N 1.547 121.315 119.600 0.279 0.000 2.252 225 M HA 0.149 4.614 4.480 -0.024 0.000 0.321 225 M C -0.054 176.510 176.300 0.441 0.000 1.070 225 M CA -0.133 55.370 55.300 0.338 0.000 1.143 225 M CB -0.686 32.114 32.600 0.332 0.000 1.498 225 M HN 0.580 nan 8.290 nan 0.000 0.445 226 F N 3.298 123.359 119.950 0.184 0.000 2.572 226 F HA 0.031 4.542 4.527 -0.026 0.000 0.370 226 F C 0.750 176.585 175.800 0.058 0.000 1.103 226 F CA 0.322 58.391 58.000 0.115 0.000 1.286 226 F CB 0.182 39.230 39.000 0.080 0.000 1.105 226 F HN 0.503 nan 8.300 nan 0.000 0.583 227 N N 5.891 124.274 118.700 -0.528 0.000 2.851 227 N HA 0.148 4.873 4.740 -0.024 0.000 0.248 227 N C 1.031 176.118 175.510 -0.706 0.000 1.221 227 N CA -0.276 52.406 53.050 -0.614 0.000 0.847 227 N CB 0.232 38.146 38.487 -0.954 0.000 1.150 227 N HN 0.858 nan 8.380 nan 0.000 0.507 228 R N 2.014 122.176 120.500 -0.563 0.000 2.115 228 R HA -0.184 4.141 4.340 -0.024 0.000 0.239 228 R C 1.521 177.671 176.300 -0.251 0.000 1.133 228 R CA 2.269 58.149 56.100 -0.367 0.000 0.935 228 R CB -0.124 30.141 30.300 -0.058 0.000 0.853 228 R HN 0.457 nan 8.270 nan 0.000 0.433 229 A N 0.747 123.424 122.820 -0.239 0.000 1.933 229 A HA -0.187 4.119 4.320 -0.024 0.000 0.218 229 A C 2.104 179.635 177.584 -0.089 0.000 1.175 229 A CA 1.645 53.593 52.037 -0.149 0.000 0.628 229 A CB -0.445 18.434 19.000 -0.202 0.000 0.814 229 A HN 0.430 nan 8.150 nan 0.000 0.444 230 K N -0.328 119.941 120.400 -0.219 0.000 2.057 230 K HA -0.036 4.270 4.320 -0.024 0.000 0.206 230 K C 1.796 178.294 176.600 -0.171 0.000 1.050 230 K CA 1.278 57.445 56.287 -0.201 0.000 0.935 230 K CB -0.300 32.001 32.500 -0.330 0.000 0.715 230 K HN 0.483 nan 8.250 nan 0.000 0.439 231 L N 0.878 121.971 121.223 -0.217 0.000 2.131 231 L HA -0.181 4.144 4.340 -0.024 0.000 0.210 231 L C 2.225 179.076 176.870 -0.031 0.000 1.092 231 L CA 0.865 55.612 54.840 -0.155 0.000 0.759 231 L CB -0.341 41.601 42.059 -0.194 0.000 0.903 231 L HN 0.205 nan 8.230 nan 0.000 0.435 232 L N -0.608 120.645 121.223 0.049 0.000 2.093 232 L HA -0.167 4.159 4.340 -0.024 0.000 0.208 232 L C 2.367 179.344 176.870 0.179 0.000 1.085 232 L CA 0.818 55.799 54.840 0.235 0.000 0.755 232 L CB -0.624 41.634 42.059 0.330 0.000 0.904 232 L HN 0.322 nan 8.230 nan 0.000 0.435 233 N N -0.010 118.744 118.700 0.091 0.000 2.069 233 N HA -0.152 4.574 4.740 -0.024 0.000 0.191 233 N C 1.917 177.441 175.510 0.023 0.000 1.031 233 N CA 1.268 54.361 53.050 0.070 0.000 0.852 233 N CB -0.465 38.043 38.487 0.034 0.000 1.018 233 N HN 0.070 nan 8.380 nan 0.000 0.423 234 V N 0.934 120.769 119.914 -0.132 0.000 2.255 234 V HA -0.212 3.893 4.120 -0.024 0.000 0.247 234 V C 2.469 178.475 176.094 -0.146 0.000 1.051 234 V CA 2.137 64.229 62.300 -0.347 0.000 1.018 234 V CB -1.364 30.123 31.823 -0.560 0.000 0.641 234 V HN 0.366 nan 8.190 nan 0.000 0.445 235 G N -0.838 107.928 108.800 -0.055 0.000 2.469 235 G HA2 -0.367 3.579 3.960 -0.024 0.000 0.219 235 G HA3 -0.367 3.579 3.960 -0.024 0.000 0.219 235 G C 1.553 176.394 174.900 -0.100 0.000 1.150 235 G CA 1.265 46.339 45.100 -0.043 0.000 0.763 235 G HN 0.499 nan 8.290 nan 0.000 0.561 236 F N 1.383 121.191 119.950 -0.237 0.000 2.069 236 F HA -0.043 4.469 4.527 -0.024 0.000 0.298 236 F C 2.718 178.349 175.800 -0.282 0.000 1.113 236 F CA 2.229 59.927 58.000 -0.503 0.000 1.214 236 F CB -0.147 38.296 39.000 -0.929 0.000 0.978 236 F HN 0.023 nan 8.300 nan 0.000 0.474 237 K N -0.113 120.259 120.400 -0.046 0.000 2.057 237 K HA -0.162 4.143 4.320 -0.024 0.000 0.207 237 K C 2.029 178.595 176.600 -0.056 0.000 1.049 237 K CA 1.559 57.825 56.287 -0.036 0.000 0.931 237 K CB -0.217 32.404 32.500 0.201 0.000 0.714 237 K HN 0.320 nan 8.250 nan 0.000 0.440 238 E N 0.357 120.536 120.200 -0.036 0.000 2.106 238 E HA -0.136 4.199 4.350 -0.024 0.000 0.192 238 E C 1.992 178.528 176.600 -0.107 0.000 0.984 238 E CA 0.925 57.319 56.400 -0.010 0.000 0.806 238 E CB -0.154 29.566 29.700 0.034 0.000 0.750 238 E HN 0.273 nan 8.360 nan 0.000 0.458 239 A N 1.503 124.114 122.820 -0.349 0.000 1.908 239 A HA -0.164 4.141 4.320 -0.024 0.000 0.218 239 A C 2.144 179.758 177.584 0.050 0.000 1.181 239 A CA 1.030 52.767 52.037 -0.500 0.000 0.627 239 A CB -0.487 18.024 19.000 -0.816 0.000 0.818 239 A HN 0.152 nan 8.150 nan 0.000 0.445 240 L N -0.172 121.040 121.223 -0.017 0.000 2.265 240 L HA -0.119 4.207 4.340 -0.024 0.000 0.215 240 L C 2.113 179.009 176.870 0.043 0.000 1.117 240 L CA 1.746 56.603 54.840 0.028 0.000 0.782 240 L CB -0.900 41.066 42.059 -0.156 0.000 0.914 240 L HN 0.421 nan 8.230 nan 0.000 0.441 241 K N -0.906 119.524 120.400 0.050 0.000 2.217 241 K HA -0.120 4.185 4.320 -0.024 0.000 0.202 241 K C 1.484 178.145 176.600 0.100 0.000 1.051 241 K CA 1.039 57.366 56.287 0.066 0.000 0.952 241 K CB 0.066 32.611 32.500 0.075 0.000 0.736 241 K HN 0.235 nan 8.250 nan 0.000 0.453 242 D N -1.146 119.356 120.400 0.171 0.000 2.183 242 D HA -0.010 4.615 4.640 -0.024 0.000 0.205 242 D C -0.243 176.161 176.300 0.173 0.000 0.962 242 D CA 1.022 55.147 54.000 0.207 0.000 0.849 242 D CB 0.300 41.328 40.800 0.381 0.000 0.978 242 D HN 0.011 nan 8.370 nan 0.000 0.488 243 Y N -0.621 119.601 120.300 -0.130 0.000 2.677 243 Y HA 0.194 4.729 4.550 -0.025 0.000 0.334 243 Y C -1.555 174.122 175.900 -0.372 0.000 1.196 243 Y CA -1.308 56.570 58.100 -0.371 0.000 1.059 243 Y CB 1.361 39.366 38.460 -0.759 0.000 1.315 243 Y HN -0.352 nan 8.280 nan 0.000 0.455 244 D N 2.412 122.401 120.400 -0.685 0.000 2.713 244 D HA 0.198 4.823 4.640 -0.024 0.000 0.229 244 D C -1.099 174.959 176.300 -0.402 0.000 1.136 244 D CA 0.203 53.938 54.000 -0.442 0.000 1.010 244 D CB -0.528 40.040 40.800 -0.386 0.000 1.084 244 D HN 0.324 nan 8.370 nan 0.000 0.495 245 Y N 0.955 121.165 120.300 -0.151 0.000 2.597 245 Y HA 0.055 4.590 4.550 -0.024 0.000 0.336 245 Y C 1.586 177.383 175.900 -0.172 0.000 1.216 245 Y CA -0.237 57.757 58.100 -0.178 0.000 1.463 245 Y CB 0.537 38.767 38.460 -0.383 0.000 1.303 245 Y HN 0.316 nan 8.280 nan 0.000 0.576 246 N N 0.008 118.725 118.700 0.028 0.000 2.170 246 N HA 0.175 4.900 4.740 -0.024 0.000 0.222 246 N C -1.044 174.523 175.510 0.096 0.000 1.218 246 N CA -0.247 52.856 53.050 0.089 0.000 0.889 246 N CB 0.605 39.137 38.487 0.076 0.000 1.083 246 N HN 0.400 nan 8.380 nan 0.000 0.520 247 c N 0.141 118.662 118.600 -0.131 0.000 2.985 247 c HA 0.736 5.291 4.570 -0.024 0.000 0.332 247 c C -2.102 171.673 174.090 -0.525 0.000 1.164 247 c CA -1.027 55.256 56.329 -0.078 0.000 1.347 247 c CB -0.138 42.385 42.510 0.022 0.000 1.764 247 c HN 0.264 nan 8.230 nan 0.000 0.489 248 F N 4.520 124.429 119.950 -0.069 0.000 2.536 248 F HA 0.565 5.077 4.527 -0.025 0.000 0.322 248 F C 0.056 175.530 175.800 -0.543 0.000 1.144 248 F CA -0.704 57.073 58.000 -0.372 0.000 0.924 248 F CB 1.986 40.700 39.000 -0.477 0.000 1.181 248 F HN 0.362 nan 8.300 nan 0.000 0.438 249 V N 4.415 124.094 119.914 -0.392 0.000 2.394 249 V HA 0.356 4.461 4.120 -0.024 0.000 0.282 249 V C -0.595 175.240 176.094 -0.431 0.000 1.031 249 V CA -0.734 61.389 62.300 -0.296 0.000 0.881 249 V CB 1.053 32.807 31.823 -0.116 0.000 0.982 249 V HN 0.459 nan 8.190 nan 0.000 0.451 250 F N 3.289 123.304 119.950 0.108 0.000 2.388 250 F HA 0.608 5.120 4.527 -0.024 0.000 0.358 250 F C 0.505 176.331 175.800 0.043 0.000 1.122 250 F CA -0.183 57.883 58.000 0.110 0.000 1.056 250 F CB 1.820 40.927 39.000 0.177 0.000 1.155 250 F HN 0.421 nan 8.300 nan 0.000 0.461 251 S N 2.527 118.334 115.700 0.179 0.000 2.557 251 S HA 0.396 4.851 4.470 -0.024 0.000 0.291 251 S C -0.961 173.717 174.600 0.130 0.000 1.116 251 S CA -0.969 57.332 58.200 0.168 0.000 0.992 251 S CB 0.755 64.129 63.200 0.289 0.000 1.028 251 S HN 0.483 nan 8.310 nan 0.000 0.484 252 D N 2.605 123.104 120.400 0.165 0.000 2.400 252 D HA 0.025 4.651 4.640 -0.024 0.000 0.238 252 D C 1.267 177.653 176.300 0.144 0.000 1.157 252 D CA -0.066 54.033 54.000 0.166 0.000 0.889 252 D CB 1.281 42.196 40.800 0.191 0.000 1.199 252 D HN 0.311 nan 8.370 nan 0.000 0.436 253 V N 1.339 121.322 119.914 0.114 0.000 3.217 253 V HA -0.158 3.948 4.120 -0.024 0.000 0.264 253 V C 0.717 176.972 176.094 0.269 0.000 1.135 253 V CA 1.382 63.734 62.300 0.086 0.000 1.142 253 V CB -0.325 31.597 31.823 0.165 0.000 0.754 253 V HN 0.495 nan 8.190 nan 0.000 0.484 254 D N -0.759 119.762 120.400 0.201 0.000 2.388 254 D HA 0.152 4.777 4.640 -0.024 0.000 0.221 254 D C 0.164 176.517 176.300 0.088 0.000 1.133 254 D CA -0.017 54.013 54.000 0.050 0.000 0.831 254 D CB -0.228 40.555 40.800 -0.029 0.000 0.962 254 D HN 0.411 nan 8.370 nan 0.000 0.502 255 L N 0.880 122.253 121.223 0.250 0.000 2.341 255 L HA 0.473 4.798 4.340 -0.024 0.000 0.278 255 L C -0.721 176.308 176.870 0.265 0.000 1.005 255 L CA -0.933 54.046 54.840 0.232 0.000 0.818 255 L CB 1.973 44.176 42.059 0.240 0.000 1.259 255 L HN -0.077 nan 8.230 nan 0.000 0.418 256 I N 4.539 125.211 120.570 0.169 0.000 2.466 256 I HA 0.392 4.547 4.170 -0.024 0.000 0.289 256 I C -2.370 173.748 176.117 0.001 0.000 1.026 256 I CA -2.229 59.097 61.300 0.044 0.000 1.078 256 I CB 2.044 40.044 38.000 0.000 0.000 1.249 256 I HN 0.302 nan 8.210 nan 0.000 0.429 257 P HA 0.304 nan 4.420 nan 0.000 0.276 257 P C -0.001 177.235 177.300 -0.108 0.000 1.230 257 P CA -0.366 62.722 63.100 -0.020 0.000 0.776 257 P CB 1.303 33.006 31.700 0.005 0.000 0.888 258 M N 1.059 120.612 119.600 -0.078 0.000 2.495 258 M HA 0.105 4.571 4.480 -0.024 0.000 0.237 258 M C 0.705 176.943 176.300 -0.103 0.000 1.131 258 M CA 0.518 55.745 55.300 -0.122 0.000 1.032 258 M CB -0.042 32.485 32.600 -0.123 0.000 1.513 258 M HN 0.314 nan 8.290 nan 0.000 0.488 259 N N 0.922 119.582 118.700 -0.067 0.000 2.480 259 N HA 0.056 4.781 4.740 -0.024 0.000 0.289 259 N C -0.831 174.660 175.510 -0.032 0.000 1.073 259 N CA -0.123 52.908 53.050 -0.031 0.000 0.885 259 N CB 1.307 39.800 38.487 0.010 0.000 1.421 259 N HN 0.062 nan 8.380 nan 0.000 0.503 260 D N 1.595 121.942 120.400 -0.088 0.000 2.371 260 D HA -0.080 4.545 4.640 -0.024 0.000 0.234 260 D C 0.675 176.889 176.300 -0.143 0.000 1.049 260 D CA 0.825 54.739 54.000 -0.145 0.000 0.907 260 D CB -0.242 40.439 40.800 -0.199 0.000 0.891 260 D HN 0.598 nan 8.370 nan 0.000 0.531 261 H N -0.631 118.430 119.070 -0.016 0.000 2.535 261 H HA 0.106 4.647 4.556 -0.025 0.000 0.273 261 H C 0.388 175.744 175.328 0.047 0.000 0.983 261 H CA 0.286 56.342 56.048 0.014 0.000 1.238 261 H CB 0.109 29.875 29.762 0.006 0.000 1.412 261 H HN -0.026 nan 8.280 nan 0.000 0.562 262 N N 1.682 120.467 118.700 0.141 0.000 2.605 262 N HA -0.035 4.690 4.740 -0.024 0.000 0.258 262 N C -0.907 174.730 175.510 0.211 0.000 1.156 262 N CA 0.041 53.178 53.050 0.146 0.000 1.008 262 N CB -0.068 38.494 38.487 0.125 0.000 1.354 262 N HN 0.089 nan 8.380 nan 0.000 0.509 263 T N 3.536 118.222 114.554 0.221 0.000 2.853 263 T HA -0.019 4.316 4.350 -0.024 0.000 0.298 263 T C 0.290 175.172 174.700 0.303 0.000 0.978 263 T CA 0.241 62.473 62.100 0.219 0.000 1.152 263 T CB 0.150 69.112 68.868 0.156 0.000 0.914 263 T HN 0.222 nan 8.240 nan 0.000 0.539 264 Y N 5.050 125.338 120.300 -0.020 0.000 2.623 264 Y HA 0.318 4.854 4.550 -0.024 0.000 0.341 264 Y C 0.978 176.861 175.900 -0.028 0.000 1.292 264 Y CA -0.919 57.174 58.100 -0.012 0.000 1.840 264 Y CB -0.855 37.566 38.460 -0.064 0.000 1.865 264 Y HN 0.637 nan 8.280 nan 0.000 0.440 265 R N -1.463 119.077 120.500 0.065 0.000 2.909 265 R HA 0.764 5.090 4.340 -0.024 0.000 0.262 265 R C -1.645 174.680 176.300 0.042 0.000 1.095 265 R CA -0.742 55.319 56.100 -0.065 0.000 0.965 265 R CB 0.160 30.199 30.300 -0.436 0.000 1.300 265 R HN 0.093 nan 8.270 nan 0.000 0.442 266 c N 0.236 118.806 118.600 -0.049 0.000 2.365 266 c HA 0.800 5.355 4.570 -0.024 0.000 0.349 266 c C -0.582 173.484 174.090 -0.039 0.000 1.191 266 c CA -0.243 56.166 56.329 0.133 0.000 2.114 266 c CB 0.082 42.691 42.510 0.165 0.000 2.367 266 c HN 0.539 nan 8.230 nan 0.000 0.530 267 F N 0.184 120.196 119.950 0.103 0.000 2.746 267 F HA 0.388 4.902 4.527 -0.023 0.000 0.378 267 F C 1.699 177.562 175.800 0.104 0.000 1.165 267 F CA -0.577 57.482 58.000 0.098 0.000 1.089 267 F CB 0.423 39.472 39.000 0.081 0.000 1.439 267 F HN 0.564 nan 8.300 nan 0.000 0.516 268 S N -1.135 114.746 115.700 0.301 0.000 2.447 268 S HA 0.001 4.457 4.470 -0.024 0.000 0.233 268 S C 0.304 175.003 174.600 0.165 0.000 1.006 268 S CA 0.678 58.990 58.200 0.186 0.000 0.957 268 S CB -0.263 63.027 63.200 0.149 0.000 0.773 268 S HN 0.509 nan 8.310 nan 0.000 0.507 269 Q N 0.896 120.809 119.800 0.189 0.000 2.433 269 Q HA 0.522 4.847 4.340 -0.024 0.000 0.279 269 Q C -3.108 172.998 176.000 0.177 0.000 1.105 269 Q CA -2.598 53.285 55.803 0.133 0.000 0.815 269 Q CB 1.383 30.168 28.738 0.078 0.000 1.403 269 Q HN 0.047 nan 8.270 nan 0.000 0.435 270 P HA -0.012 nan 4.420 nan 0.000 0.263 270 P C -0.533 176.934 177.300 0.279 0.000 1.175 270 P CA 0.339 63.583 63.100 0.240 0.000 0.761 270 P CB 0.457 32.223 31.700 0.109 0.000 0.794 271 R N 2.371 123.076 120.500 0.342 0.000 2.445 271 R HA 0.330 4.655 4.340 -0.024 0.000 0.308 271 R C -0.783 175.657 176.300 0.234 0.000 0.961 271 R CA -0.485 55.739 56.100 0.206 0.000 0.862 271 R CB 0.494 30.865 30.300 0.117 0.000 1.144 271 R HN 0.545 nan 8.270 nan 0.000 0.447 272 H N 5.528 124.629 119.070 0.052 0.000 2.541 272 H HA 0.283 4.824 4.556 -0.024 0.000 0.316 272 H C 0.245 175.490 175.328 -0.139 0.000 1.043 272 H CA -0.417 55.555 56.048 -0.127 0.000 1.232 272 H CB 1.043 30.805 29.762 -0.001 0.000 1.406 272 H HN 0.673 nan 8.280 nan 0.000 0.469 273 I N 2.910 123.256 120.570 -0.373 0.000 2.927 273 I HA -0.110 4.046 4.170 -0.024 0.000 0.268 273 I C 1.254 177.162 176.117 -0.349 0.000 1.153 273 I CA 0.334 61.435 61.300 -0.331 0.000 1.459 273 I CB 0.269 38.069 38.000 -0.333 0.000 1.149 273 I HN 0.468 nan 8.210 nan 0.000 0.443 274 S N 1.653 117.081 115.700 -0.454 0.000 3.983 274 S HA 0.129 4.584 4.470 -0.024 0.000 0.194 274 S C 1.260 175.732 174.600 -0.214 0.000 1.464 274 S CA -0.367 57.715 58.200 -0.196 0.000 1.021 274 S CB -0.442 62.761 63.200 0.006 0.000 1.424 274 S HN 0.285 nan 8.310 nan 0.000 0.473 275 V N -1.939 117.824 119.914 -0.252 0.000 2.809 275 V HA 0.398 4.504 4.120 -0.024 0.000 0.256 275 V C 1.069 177.226 176.094 0.104 0.000 1.080 275 V CA 0.955 63.202 62.300 -0.088 0.000 1.102 275 V CB -0.844 30.925 31.823 -0.089 0.000 0.705 275 V HN 0.824 nan 8.190 nan 0.000 0.475 276 A N 0.452 123.352 122.820 0.133 0.000 3.317 276 A HA 0.724 5.029 4.320 -0.024 0.000 0.307 276 A C -0.069 177.701 177.584 0.309 0.000 1.003 276 A CA -0.543 51.627 52.037 0.221 0.000 0.882 276 A CB -0.115 18.996 19.000 0.185 0.000 1.136 276 A HN 0.427 nan 8.150 nan 0.000 0.488 277 M N 1.312 121.071 119.600 0.266 0.000 2.245 277 M HA 0.101 4.566 4.480 -0.024 0.000 0.344 277 M C 1.205 177.455 176.300 -0.084 0.000 1.170 277 M CA -0.168 55.222 55.300 0.151 0.000 1.135 277 M CB 0.626 33.310 32.600 0.139 0.000 1.574 277 M HN 0.659 nan 8.290 nan 0.000 0.452 278 D N 1.752 121.969 120.400 -0.305 0.000 2.182 278 D HA -0.211 4.414 4.640 -0.024 0.000 0.201 278 D C 1.509 177.469 176.300 -0.567 0.000 0.986 278 D CA 1.469 54.941 54.000 -0.881 0.000 0.847 278 D CB -0.398 39.922 40.800 -0.800 0.000 0.942 278 D HN 0.632 nan 8.370 nan 0.000 0.467 279 K N -0.148 119.959 120.400 -0.487 0.000 2.160 279 K HA -0.126 4.179 4.320 -0.024 0.000 0.206 279 K C 0.731 176.943 176.600 -0.646 0.000 1.047 279 K CA 0.933 56.850 56.287 -0.617 0.000 0.930 279 K CB -0.265 31.728 32.500 -0.845 0.000 0.720 279 K HN 0.235 nan 8.250 nan 0.000 0.450 280 F N 0.253 120.127 119.950 -0.127 0.000 2.730 280 F HA 0.261 4.776 4.527 -0.021 0.000 0.295 280 F C 0.961 176.705 175.800 -0.093 0.000 1.143 280 F CA -0.035 57.909 58.000 -0.093 0.000 1.367 280 F CB 0.921 39.877 39.000 -0.073 0.000 0.970 280 F HN 0.178 nan 8.300 nan 0.000 0.514 281 G N 0.052 108.788 108.800 -0.106 0.000 2.221 281 G HA2 -0.354 3.591 3.960 -0.024 0.000 0.265 281 G HA3 -0.354 3.591 3.960 -0.024 0.000 0.265 281 G C 0.325 175.240 174.900 0.024 0.000 1.041 281 G CA -0.074 44.961 45.100 -0.108 0.000 0.807 281 G HN 0.543 nan 8.290 nan 0.000 0.502 282 F N -1.622 118.359 119.950 0.051 0.000 3.074 282 F HA -0.238 4.275 4.527 -0.025 0.000 0.287 282 F C 0.858 176.696 175.800 0.063 0.000 0.932 282 F CA 0.870 58.898 58.000 0.046 0.000 0.995 282 F CB -1.637 37.372 39.000 0.016 0.000 0.966 282 F HN 0.442 nan 8.300 nan 0.000 0.721 283 S N -0.049 115.792 115.700 0.235 0.000 2.618 283 S HA 0.687 5.142 4.470 -0.024 0.000 0.277 283 S C -0.862 173.834 174.600 0.159 0.000 1.138 283 S CA -0.882 57.419 58.200 0.168 0.000 0.844 283 S CB 2.358 65.635 63.200 0.128 0.000 1.127 283 S HN 0.198 nan 8.310 nan 0.000 0.474 284 L N 4.676 125.958 121.223 0.098 0.000 2.278 284 L HA 0.428 4.753 4.340 -0.024 0.000 0.287 284 L C -1.234 175.599 176.870 -0.063 0.000 1.072 284 L CA -1.593 53.282 54.840 0.060 0.000 0.819 284 L CB 0.502 42.605 42.059 0.075 0.000 1.176 284 L HN 0.436 nan 8.230 nan 0.000 0.435 285 P HA -0.126 nan 4.420 nan 0.000 0.218 285 P C -0.878 176.395 177.300 -0.045 0.000 1.149 285 P CA 1.264 64.170 63.100 -0.323 0.000 0.817 285 P CB -0.031 31.096 31.700 -0.955 0.000 0.785 286 Y N -6.108 114.055 120.300 -0.228 0.000 2.558 286 Y HA 0.440 4.979 4.550 -0.018 0.000 0.333 286 Y C 0.714 176.566 175.900 -0.080 0.000 1.125 286 Y CA -1.190 56.825 58.100 -0.142 0.000 1.039 286 Y CB 0.573 38.930 38.460 -0.172 0.000 1.331 286 Y HN -0.357 nan 8.280 nan 0.000 0.456 287 V N 1.898 121.816 119.914 0.007 0.000 2.720 287 V HA -0.206 3.899 4.120 -0.024 0.000 0.256 287 V C 1.076 177.055 176.094 -0.193 0.000 1.082 287 V CA 2.273 64.543 62.300 -0.051 0.000 1.101 287 V CB -0.376 31.456 31.823 0.015 0.000 0.693 287 V HN 0.951 nan 8.190 nan 0.000 0.479 288 Q N -1.200 118.411 119.800 -0.316 0.000 2.365 288 Q HA 0.093 4.418 4.340 -0.024 0.000 0.203 288 Q C 0.194 175.595 176.000 -0.999 0.000 0.929 288 Q CA -0.099 55.128 55.803 -0.960 0.000 0.948 288 Q CB -0.063 28.262 28.738 -0.689 0.000 1.043 288 Q HN 0.729 nan 8.270 nan 0.000 0.505 289 Y N 0.143 119.707 120.300 -1.226 0.000 2.496 289 Y HA 0.099 4.635 4.550 -0.024 0.000 0.334 289 Y C -0.149 175.279 175.900 -0.786 0.000 1.080 289 Y CA -0.737 56.626 58.100 -1.228 0.000 1.355 289 Y CB 0.153 37.766 38.460 -1.412 0.000 1.193 289 Y HN 0.107 nan 8.280 nan 0.000 0.523 290 F N 4.675 123.912 119.950 -1.188 0.000 2.775 290 F HA 0.479 4.991 4.527 -0.026 0.000 0.313 290 F C 0.745 175.991 175.800 -0.923 0.000 1.121 290 F CA -0.414 56.904 58.000 -1.136 0.000 1.206 290 F CB -0.017 38.700 39.000 -0.472 0.000 1.052 290 F HN 0.604 nan 8.300 nan 0.000 0.524 291 G N -0.395 107.655 108.800 -1.250 0.000 2.557 291 G HA2 0.461 4.406 3.960 -0.024 0.000 0.292 291 G HA3 0.461 4.406 3.960 -0.024 0.000 0.292 291 G C 0.755 175.441 174.900 -0.358 0.000 1.237 291 G CA 0.161 44.898 45.100 -0.605 0.000 0.978 291 G HN 0.800 nan 8.290 nan 0.000 0.498 292 G N -1.905 106.881 108.800 -0.023 0.000 4.315 292 G HA2 -0.136 3.809 3.960 -0.024 0.000 0.280 292 G HA3 -0.136 3.809 3.960 -0.024 0.000 0.280 292 G C -0.102 174.823 174.900 0.041 0.000 1.649 292 G CA 0.537 45.700 45.100 0.104 0.000 1.108 292 G HN 1.703 nan 8.290 nan 0.000 0.667 293 V N 1.676 121.571 119.914 -0.032 0.000 2.638 293 V HA 0.767 4.873 4.120 -0.024 0.000 0.306 293 V C 0.081 176.060 176.094 -0.192 0.000 1.052 293 V CA 0.271 62.529 62.300 -0.069 0.000 0.885 293 V CB 1.600 33.382 31.823 -0.069 0.000 0.999 293 V HN 1.710 nan 8.190 nan 0.000 0.424 294 S N 2.563 118.166 115.700 -0.162 0.000 2.638 294 S HA 0.980 5.435 4.470 -0.024 0.000 0.274 294 S C -0.764 173.870 174.600 0.057 0.000 1.157 294 S CA -0.471 57.603 58.200 -0.211 0.000 0.826 294 S CB 2.330 65.074 63.200 -0.759 0.000 1.139 294 S HN 1.598 nan 8.310 nan 0.000 0.474 295 A N 0.787 123.704 122.820 0.161 0.000 2.381 295 A HA 0.792 5.098 4.320 -0.024 0.000 0.299 295 A C -1.687 176.149 177.584 0.420 0.000 1.049 295 A CA -0.559 51.622 52.037 0.240 0.000 0.715 295 A CB 0.788 19.869 19.000 0.136 0.000 1.222 295 A HN 0.662 nan 8.150 nan 0.000 0.428 296 L N 1.792 123.327 121.223 0.520 0.000 2.386 296 L HA 0.576 4.902 4.340 -0.024 0.000 0.271 296 L C 0.856 178.011 176.870 0.475 0.000 0.993 296 L CA -0.136 55.026 54.840 0.537 0.000 0.819 296 L CB 2.061 44.537 42.059 0.696 0.000 1.294 296 L HN 0.834 nan 8.230 nan 0.000 0.414 297 S N 1.289 117.218 115.700 0.381 0.000 2.589 297 S HA 0.172 4.627 4.470 -0.024 0.000 0.265 297 S C 1.173 176.045 174.600 0.453 0.000 1.342 297 S CA -0.150 58.263 58.200 0.355 0.000 1.005 297 S CB 0.742 64.097 63.200 0.257 0.000 0.909 297 S HN 0.708 nan 8.310 nan 0.000 0.555 298 K N 0.887 121.586 120.400 0.498 0.000 2.044 298 K HA -0.237 4.068 4.320 -0.024 0.000 0.210 298 K C 2.317 179.142 176.600 0.375 0.000 1.049 298 K CA 2.004 58.623 56.287 0.552 0.000 0.927 298 K CB -0.383 32.418 32.500 0.502 0.000 0.713 298 K HN 0.763 nan 8.250 nan 0.000 0.443 299 Q N 0.086 120.048 119.800 0.271 0.000 2.061 299 Q HA -0.229 4.097 4.340 -0.024 0.000 0.204 299 Q C 2.325 178.423 176.000 0.163 0.000 0.984 299 Q CA 2.005 57.921 55.803 0.188 0.000 0.846 299 Q CB -0.043 28.782 28.738 0.144 0.000 0.902 299 Q HN 0.457 nan 8.270 nan 0.000 0.421 300 Q N -0.415 119.502 119.800 0.195 0.000 2.084 300 Q HA -0.180 4.146 4.340 -0.024 0.000 0.202 300 Q C 1.765 177.845 176.000 0.133 0.000 0.978 300 Q CA 1.461 57.360 55.803 0.160 0.000 0.844 300 Q CB -0.170 28.693 28.738 0.210 0.000 0.898 300 Q HN 0.314 nan 8.270 nan 0.000 0.426 301 F N 0.376 120.330 119.950 0.007 0.000 2.113 301 F HA -0.216 4.297 4.527 -0.024 0.000 0.297 301 F C 1.653 177.280 175.800 -0.288 0.000 1.103 301 F CA 0.852 58.724 58.000 -0.212 0.000 1.248 301 F CB -0.002 38.761 39.000 -0.395 0.000 0.999 301 F HN 0.044 nan 8.300 nan 0.000 0.475 302 L N -0.201 121.037 121.223 0.026 0.000 2.083 302 L HA -0.182 4.143 4.340 -0.024 0.000 0.209 302 L C 2.763 179.568 176.870 -0.109 0.000 1.083 302 L CA 1.863 56.673 54.840 -0.049 0.000 0.752 302 L CB -1.801 40.314 42.059 0.093 0.000 0.899 302 L HN 0.270 nan 8.230 nan 0.000 0.433 303 S N -0.198 115.467 115.700 -0.058 0.000 2.419 303 S HA -0.120 4.335 4.470 -0.024 0.000 0.235 303 S C 1.636 176.174 174.600 -0.103 0.000 1.019 303 S CA 1.165 59.331 58.200 -0.055 0.000 0.982 303 S CB -0.201 62.991 63.200 -0.013 0.000 0.789 303 S HN 0.535 nan 8.310 nan 0.000 0.490 304 I N -1.324 119.137 120.570 -0.181 0.000 3.904 304 I HA 0.371 4.527 4.170 -0.024 0.000 0.333 304 I C 0.464 176.427 176.117 -0.257 0.000 1.361 304 I CA 0.034 61.224 61.300 -0.184 0.000 1.116 304 I CB -0.772 37.129 38.000 -0.165 0.000 1.028 304 I HN 0.328 nan 8.210 nan 0.000 0.398 305 N N 2.064 120.581 118.700 -0.305 0.000 2.754 305 N HA -0.178 4.547 4.740 -0.024 0.000 0.248 305 N C 0.808 176.002 175.510 -0.527 0.000 1.093 305 N CA 0.237 53.100 53.050 -0.311 0.000 0.699 305 N CB -1.025 37.356 38.487 -0.177 0.000 1.016 305 N HN 0.937 nan 8.380 nan 0.000 0.552 306 G N -0.600 107.577 108.800 -1.038 0.000 2.575 306 G HA2 -0.320 3.625 3.960 -0.024 0.000 0.267 306 G HA3 -0.320 3.625 3.960 -0.024 0.000 0.267 306 G C -0.293 174.084 174.900 -0.871 0.000 1.264 306 G CA 0.382 44.347 45.100 -1.892 0.000 0.935 306 G HN 0.300 nan 8.290 nan 0.000 0.568 307 F N 2.369 121.949 119.950 -0.617 0.000 2.450 307 F HA 0.624 5.138 4.527 -0.023 0.000 0.328 307 F C -1.282 174.382 175.800 -0.228 0.000 1.068 307 F CA -2.353 55.429 58.000 -0.362 0.000 1.007 307 F CB 0.726 39.541 39.000 -0.309 0.000 1.251 307 F HN 0.336 nan 8.300 nan 0.000 0.492 308 P HA 0.113 nan 4.420 nan 0.000 0.272 308 P C -0.377 176.944 177.300 0.034 0.000 1.223 308 P CA -0.033 63.104 63.100 0.062 0.000 0.784 308 P CB 1.127 32.936 31.700 0.182 0.000 0.923 309 N N 1.208 119.925 118.700 0.029 0.000 2.250 309 N HA 0.035 4.760 4.740 -0.024 0.000 0.190 309 N C 0.457 175.919 175.510 -0.080 0.000 1.116 309 N CA 0.325 53.349 53.050 -0.043 0.000 0.881 309 N CB 0.016 38.511 38.487 0.014 0.000 1.006 309 N HN 0.497 nan 8.380 nan 0.000 0.491 310 N N -0.103 118.618 118.700 0.035 0.000 2.313 310 N HA 0.056 4.782 4.740 -0.024 0.000 0.207 310 N C -0.878 174.602 175.510 -0.050 0.000 1.141 310 N CA -0.059 53.029 53.050 0.063 0.000 0.830 310 N CB 0.188 38.713 38.487 0.063 0.000 1.008 310 N HN 0.093 nan 8.380 nan 0.000 0.481 311 Y N 0.260 120.422 120.300 -0.230 0.000 2.504 311 Y HA 0.262 4.797 4.550 -0.026 0.000 0.339 311 Y C -0.747 174.983 175.900 -0.284 0.000 0.974 311 Y CA -0.969 57.035 58.100 -0.160 0.000 1.232 311 Y CB 0.133 38.489 38.460 -0.172 0.000 1.108 311 Y HN 0.032 nan 8.280 nan 0.000 0.509 312 W N 2.683 124.021 121.300 0.063 0.000 2.478 312 W HA 0.624 5.269 4.660 -0.025 0.000 0.318 312 W C 0.433 177.010 176.519 0.098 0.000 1.062 312 W CA -0.267 57.118 57.345 0.067 0.000 1.210 312 W CB 1.532 31.015 29.460 0.037 0.000 1.325 312 W HN 0.842 nan 8.180 nan 0.000 0.496 313 G N 1.866 110.861 108.800 0.325 0.000 2.655 313 G HA2 -0.229 3.716 3.960 -0.024 0.000 0.680 313 G HA3 -0.229 3.716 3.960 -0.024 0.000 0.680 313 G C -1.514 173.563 174.900 0.295 0.000 1.302 313 G CA -1.171 44.116 45.100 0.311 0.000 0.872 313 G HN 0.686 nan 8.290 nan 0.000 0.540 314 W N 1.107 122.488 121.300 0.136 0.000 2.218 314 W HA 0.554 5.197 4.660 -0.029 0.000 0.326 314 W C 0.795 177.357 176.519 0.072 0.000 1.276 314 W CA 1.811 59.223 57.345 0.112 0.000 1.210 314 W CB 0.883 30.399 29.460 0.094 0.000 1.143 314 W HN 2.401 nan 8.180 nan 0.000 0.563 315 G N 2.729 110.868 108.800 -1.102 0.000 2.719 315 G HA2 0.378 4.323 3.960 -0.024 0.000 0.686 315 G HA3 0.378 4.323 3.960 -0.024 0.000 0.686 315 G C 0.546 175.133 174.900 -0.522 0.000 1.201 315 G CA 0.048 44.447 45.100 -1.167 0.000 0.768 315 G HN 2.101 nan 8.290 nan 0.000 0.629 316 G N 0.477 108.988 108.800 -0.481 0.000 2.328 316 G HA2 -0.229 3.716 3.960 -0.024 0.000 0.256 316 G HA3 -0.229 3.716 3.960 -0.024 0.000 0.256 316 G C 1.428 176.033 174.900 -0.491 0.000 1.014 316 G CA 1.591 46.508 45.100 -0.306 0.000 0.620 316 G HN 2.238 nan 8.290 nan 0.000 0.530 317 E N 2.044 121.846 120.200 -0.663 0.000 2.106 317 E HA -0.143 4.192 4.350 -0.024 0.000 0.192 317 E C 1.810 178.036 176.600 -0.623 0.000 0.984 317 E CA 1.986 57.792 56.400 -0.990 0.000 0.806 317 E CB -0.665 28.616 29.700 -0.698 0.000 0.750 317 E HN 0.580 nan 8.360 nan 0.000 0.458 318 D N 1.296 121.440 120.400 -0.426 0.000 2.219 318 D HA -0.178 4.447 4.640 -0.024 0.000 0.205 318 D C 1.292 177.479 176.300 -0.188 0.000 0.970 318 D CA 0.947 54.766 54.000 -0.302 0.000 0.851 318 D CB -0.457 40.196 40.800 -0.245 0.000 0.943 318 D HN 0.201 nan 8.370 nan 0.000 0.488 319 D N 0.885 121.178 120.400 -0.179 0.000 2.149 319 D HA -0.149 4.476 4.640 -0.024 0.000 0.201 319 D C 1.701 177.956 176.300 -0.075 0.000 0.972 319 D CA 0.785 54.743 54.000 -0.071 0.000 0.835 319 D CB -0.170 40.608 40.800 -0.036 0.000 0.966 319 D HN 0.316 nan 8.370 nan 0.000 0.476 320 D N 1.119 121.393 120.400 -0.209 0.000 2.104 320 D HA -0.133 4.492 4.640 -0.024 0.000 0.194 320 D C 2.332 178.541 176.300 -0.152 0.000 0.994 320 D CA 0.623 54.525 54.000 -0.163 0.000 0.830 320 D CB 0.055 40.634 40.800 -0.369 0.000 0.959 320 D HN 0.180 nan 8.370 nan 0.000 0.452 321 I N 0.026 120.444 120.570 -0.253 0.000 2.226 321 I HA -0.284 3.871 4.170 -0.024 0.000 0.245 321 I C 2.471 178.426 176.117 -0.270 0.000 1.100 321 I CA 0.906 62.047 61.300 -0.266 0.000 1.374 321 I CB -0.486 37.248 38.000 -0.444 0.000 1.057 321 I HN 0.093 nan 8.210 nan 0.000 0.413 322 Y N 2.352 122.427 120.300 -0.374 0.000 2.114 322 Y HA -0.346 4.191 4.550 -0.022 0.000 0.282 322 Y C 2.418 178.105 175.900 -0.356 0.000 1.165 322 Y CA 1.947 59.775 58.100 -0.453 0.000 1.148 322 Y CB -0.344 37.934 38.460 -0.303 0.000 0.972 322 Y HN 0.206 nan 8.280 nan 0.000 0.504 323 N N 0.306 118.936 118.700 -0.117 0.000 2.104 323 N HA -0.171 4.554 4.740 -0.024 0.000 0.190 323 N C 1.897 177.243 175.510 -0.273 0.000 1.024 323 N CA 1.729 54.626 53.050 -0.256 0.000 0.853 323 N CB -0.436 38.027 38.487 -0.040 0.000 1.008 323 N HN 0.423 nan 8.380 nan 0.000 0.424 324 R N 0.542 120.990 120.500 -0.086 0.000 2.083 324 R HA -0.038 4.288 4.340 -0.024 0.000 0.237 324 R C 2.285 178.515 176.300 -0.116 0.000 1.137 324 R CA 0.981 57.083 56.100 0.003 0.000 0.951 324 R CB -0.551 29.722 30.300 -0.045 0.000 0.851 324 R HN 0.243 nan 8.270 nan 0.000 0.434 325 L N 0.066 121.115 121.223 -0.290 0.000 2.046 325 L HA -0.169 4.156 4.340 -0.024 0.000 0.208 325 L C 2.715 179.384 176.870 -0.334 0.000 1.077 325 L CA 1.327 55.969 54.840 -0.330 0.000 0.747 325 L CB -0.664 41.084 42.059 -0.519 0.000 0.896 325 L HN 0.257 nan 8.230 nan 0.000 0.432 326 A N -0.167 122.361 122.820 -0.486 0.000 1.898 326 A HA -0.148 4.157 4.320 -0.024 0.000 0.216 326 A C 2.097 179.509 177.584 -0.287 0.000 1.181 326 A CA 1.219 52.977 52.037 -0.464 0.000 0.620 326 A CB -0.814 17.803 19.000 -0.638 0.000 0.819 326 A HN 0.342 nan 8.150 nan 0.000 0.442 327 F N -0.615 119.241 119.950 -0.157 0.000 2.365 327 F HA -0.062 4.450 4.527 -0.024 0.000 0.300 327 F C 2.001 177.744 175.800 -0.095 0.000 1.090 327 F CA 0.458 58.395 58.000 -0.104 0.000 1.408 327 F CB 0.205 39.153 39.000 -0.087 0.000 1.060 327 F HN 0.022 nan 8.300 nan 0.000 0.534 328 R N 0.489 121.020 120.500 0.052 0.000 2.480 328 R HA 0.201 4.526 4.340 -0.024 0.000 0.277 328 R C 1.196 177.483 176.300 -0.022 0.000 1.008 328 R CA 0.379 56.484 56.100 0.008 0.000 1.090 328 R CB -0.571 29.717 30.300 -0.020 0.000 1.234 328 R HN 0.307 nan 8.270 nan 0.000 0.549 329 G N 1.045 109.824 108.800 -0.035 0.000 2.153 329 G HA2 -0.312 3.633 3.960 -0.024 0.000 0.252 329 G HA3 -0.312 3.633 3.960 -0.024 0.000 0.252 329 G C 0.217 175.079 174.900 -0.064 0.000 0.994 329 G CA 0.533 45.607 45.100 -0.043 0.000 0.698 329 G HN 0.274 nan 8.290 nan 0.000 0.521 330 M N 0.543 120.081 119.600 -0.103 0.000 2.573 330 M HA 0.603 5.068 4.480 -0.024 0.000 0.309 330 M C 0.648 176.852 176.300 -0.159 0.000 1.202 330 M CA -0.309 54.928 55.300 -0.105 0.000 0.975 330 M CB 2.026 34.566 32.600 -0.100 0.000 1.600 330 M HN 0.466 nan 8.290 nan 0.000 0.479 331 S N 0.158 115.788 115.700 -0.116 0.000 2.600 331 S HA 0.716 5.171 4.470 -0.024 0.000 0.300 331 S C -0.760 173.781 174.600 -0.099 0.000 1.087 331 S CA -0.972 57.153 58.200 -0.126 0.000 0.965 331 S CB 1.578 64.740 63.200 -0.064 0.000 1.089 331 S HN 0.434 nan 8.310 nan 0.000 0.496 332 V N 2.451 122.313 119.914 -0.087 0.000 2.432 332 V HA 0.490 4.595 4.120 -0.024 0.000 0.271 332 V C 0.606 176.729 176.094 0.049 0.000 1.046 332 V CA -0.349 61.954 62.300 0.005 0.000 0.945 332 V CB 0.985 32.852 31.823 0.074 0.000 0.992 332 V HN 0.985 nan 8.190 nan 0.000 0.471 333 S N 6.307 122.035 115.700 0.046 0.000 2.554 333 S HA 0.740 5.196 4.470 -0.024 0.000 0.278 333 S C -0.339 174.231 174.600 -0.051 0.000 1.242 333 S CA -0.649 57.535 58.200 -0.027 0.000 1.051 333 S CB 0.598 63.744 63.200 -0.090 0.000 0.986 333 S HN 0.767 nan 8.310 nan 0.000 0.502 334 R N 2.478 122.927 120.500 -0.086 0.000 2.668 334 R HA 0.493 4.818 4.340 -0.024 0.000 0.272 334 R C -2.630 173.597 176.300 -0.121 0.000 1.019 334 R CA -1.606 54.439 56.100 -0.091 0.000 0.894 334 R CB 1.795 32.098 30.300 0.005 0.000 1.228 334 R HN 0.538 nan 8.270 nan 0.000 0.460 335 P HA 0.055 nan 4.420 nan 0.000 0.276 335 P C -0.964 176.307 177.300 -0.048 0.000 1.261 335 P CA -0.515 62.532 63.100 -0.087 0.000 0.800 335 P CB 0.595 32.256 31.700 -0.065 0.000 1.066 336 N N -0.711 117.970 118.700 -0.031 0.000 2.347 336 N HA 0.090 4.815 4.740 -0.024 0.000 0.253 336 N C 1.038 176.541 175.510 -0.012 0.000 1.274 336 N CA -0.452 52.587 53.050 -0.018 0.000 0.941 336 N CB 0.510 38.986 38.487 -0.019 0.000 1.200 336 N HN 0.358 nan 8.380 nan 0.000 0.514 337 A N 0.397 123.218 122.820 0.001 0.000 2.070 337 A HA -0.053 4.253 4.320 -0.024 0.000 0.220 337 A C 2.094 179.673 177.584 -0.008 0.000 1.159 337 A CA 1.021 53.067 52.037 0.016 0.000 0.656 337 A CB -0.608 18.412 19.000 0.033 0.000 0.800 337 A HN 0.500 nan 8.150 nan 0.000 0.453 338 V N -0.283 119.612 119.914 -0.031 0.000 2.331 338 V HA -0.154 3.951 4.120 -0.024 0.000 0.242 338 V C 2.324 178.382 176.094 -0.060 0.000 1.034 338 V CA 1.717 63.979 62.300 -0.063 0.000 1.027 338 V CB -0.534 31.252 31.823 -0.061 0.000 0.667 338 V HN 0.559 nan 8.190 nan 0.000 0.457 339 I N 1.023 121.571 120.570 -0.037 0.000 2.394 339 I HA -0.105 4.050 4.170 -0.024 0.000 0.251 339 I C 2.040 178.157 176.117 0.000 0.000 1.136 339 I CA 1.569 62.861 61.300 -0.012 0.000 1.425 339 I CB -0.464 37.535 38.000 -0.001 0.000 1.079 339 I HN 0.413 nan 8.210 nan 0.000 0.425 340 G N 1.316 110.111 108.800 -0.008 0.000 3.440 340 G HA2 0.083 4.028 3.960 -0.024 0.000 0.263 340 G HA3 0.083 4.028 3.960 -0.024 0.000 0.263 340 G C 0.339 175.254 174.900 0.025 0.000 1.236 340 G CA -0.359 44.741 45.100 0.001 0.000 0.927 340 G HN 0.158 nan 8.290 nan 0.000 0.530 341 K N 0.052 120.452 120.400 0.000 0.000 2.326 341 K HA 0.397 4.702 4.320 -0.024 0.000 0.275 341 K C -0.593 176.055 176.600 0.081 0.000 1.018 341 K CA -0.042 56.261 56.287 0.025 0.000 0.962 341 K CB 1.154 33.528 32.500 -0.209 0.000 0.953 341 K HN 0.111 nan 8.250 nan 0.000 0.475 342 C N 1.631 121.053 119.300 0.203 0.000 2.994 342 C HA 0.449 4.894 4.460 -0.024 0.000 0.305 342 C C -0.373 174.741 174.990 0.207 0.000 1.251 342 C CA -0.982 58.133 59.018 0.161 0.000 1.478 342 C CB 1.964 29.789 27.740 0.142 0.000 1.922 342 C HN 0.786 nan 8.230 nan 0.000 0.472 343 R N 1.659 122.247 120.500 0.146 0.000 2.589 343 R HA 0.649 4.974 4.340 -0.024 0.000 0.293 343 R C -0.908 175.485 176.300 0.155 0.000 0.963 343 R CA -0.495 55.700 56.100 0.158 0.000 0.905 343 R CB 1.920 32.310 30.300 0.150 0.000 1.144 343 R HN 0.749 nan 8.270 nan 0.000 0.459 344 M N 4.343 123.980 119.600 0.061 0.000 2.227 344 M HA 0.406 4.871 4.480 -0.024 0.000 0.335 344 M C -0.884 175.302 176.300 -0.190 0.000 1.053 344 M CA -0.649 54.620 55.300 -0.051 0.000 0.973 344 M CB 1.168 33.706 32.600 -0.103 0.000 1.623 344 M HN 0.542 nan 8.290 nan 0.000 0.434 345 I N 5.920 126.214 120.570 -0.460 0.000 2.406 345 I HA 0.164 4.319 4.170 -0.024 0.000 0.293 345 I C 0.609 176.422 176.117 -0.505 0.000 1.101 345 I CA -0.456 60.396 61.300 -0.747 0.000 1.334 345 I CB -0.198 37.113 38.000 -1.148 0.000 1.421 345 I HN 0.608 nan 8.210 nan 0.000 0.513 346 R N 4.957 125.193 120.500 -0.440 0.000 2.774 346 R HA 0.405 4.730 4.340 -0.024 0.000 0.269 346 R C -0.444 175.532 176.300 -0.541 0.000 1.068 346 R CA -0.220 55.493 56.100 -0.646 0.000 1.180 346 R CB 0.748 30.824 30.300 -0.374 0.000 1.077 346 R HN 0.719 nan 8.270 nan 0.000 0.513 347 H N -3.808 115.245 119.070 -0.028 0.000 2.967 347 H HA 0.315 4.856 4.556 -0.025 0.000 0.318 347 H C -1.041 174.275 175.328 -0.020 0.000 1.375 347 H CA -0.854 55.208 56.048 0.024 0.000 1.132 347 H CB 0.060 29.902 29.762 0.132 0.000 1.848 347 H HN 0.333 nan 8.280 nan 0.000 0.524 348 S N 0.453 116.239 115.700 0.144 0.000 2.564 348 S HA 0.170 4.625 4.470 -0.024 0.000 0.278 348 S C 0.424 175.059 174.600 0.058 0.000 1.333 348 S CA -0.745 57.490 58.200 0.060 0.000 1.048 348 S CB 0.472 63.685 63.200 0.022 0.000 0.900 348 S HN 0.656 nan 8.310 nan 0.000 0.505 349 R N 1.532 122.037 120.500 0.007 0.000 2.619 349 R HA -0.100 4.225 4.340 -0.024 0.000 0.268 349 R C -0.553 175.721 176.300 -0.043 0.000 0.990 349 R CA 0.307 56.389 56.100 -0.030 0.000 1.092 349 R CB 0.211 30.476 30.300 -0.059 0.000 0.935 349 R HN 0.500 nan 8.270 nan 0.000 0.415 350 D N 3.288 123.647 120.400 -0.069 0.000 2.396 350 D HA 0.097 4.723 4.640 -0.024 0.000 0.225 350 D C 0.103 176.379 176.300 -0.041 0.000 1.121 350 D CA -0.164 53.788 54.000 -0.081 0.000 0.853 350 D CB 1.211 41.928 40.800 -0.138 0.000 1.043 350 D HN 0.485 nan 8.370 nan 0.000 0.500 351 K N 1.812 122.195 120.400 -0.029 0.000 2.360 351 K HA -0.072 4.234 4.320 -0.024 0.000 0.201 351 K C 1.238 177.849 176.600 0.019 0.000 1.046 351 K CA 0.909 57.194 56.287 -0.004 0.000 0.945 351 K CB 0.339 32.836 32.500 -0.005 0.000 0.750 351 K HN 0.298 nan 8.250 nan 0.000 0.464 352 K N 0.027 120.435 120.400 0.013 0.000 2.404 352 K HA 0.033 4.338 4.320 -0.024 0.000 0.194 352 K C 0.250 176.916 176.600 0.110 0.000 1.023 352 K CA 0.149 56.469 56.287 0.055 0.000 1.094 352 K CB 0.278 32.800 32.500 0.036 0.000 0.841 352 K HN -0.039 nan 8.250 nan 0.000 0.523 353 N N 1.707 120.462 118.700 0.091 0.000 2.672 353 N HA 0.019 4.744 4.740 -0.024 0.000 0.295 353 N C -1.185 174.433 175.510 0.179 0.000 1.924 353 N CA -0.036 53.121 53.050 0.179 0.000 0.851 353 N CB 0.398 38.977 38.487 0.155 0.000 1.281 353 N HN -0.066 nan 8.380 nan 0.000 0.494 354 E N 0.617 120.909 120.200 0.153 0.000 2.398 354 E HA 0.190 4.526 4.350 -0.024 0.000 0.263 354 E C -2.234 174.498 176.600 0.220 0.000 1.046 354 E CA -1.521 54.957 56.400 0.129 0.000 0.908 354 E CB 0.266 30.026 29.700 0.100 0.000 0.963 354 E HN 0.306 nan 8.360 nan 0.000 0.431 355 P HA -0.091 nan 4.420 nan 0.000 0.261 355 P C -0.122 177.325 177.300 0.246 0.000 1.183 355 P CA 0.241 63.550 63.100 0.349 0.000 0.761 355 P CB 0.259 32.118 31.700 0.265 0.000 0.785 356 N N 5.710 124.549 118.700 0.232 0.000 2.406 356 N HA 0.047 4.772 4.740 -0.024 0.000 0.265 356 N C -1.577 173.982 175.510 0.082 0.000 1.203 356 N CA -1.983 51.153 53.050 0.143 0.000 0.945 356 N CB 0.099 38.660 38.487 0.123 0.000 1.165 356 N HN 0.187 nan 8.380 nan 0.000 0.485 357 P HA -0.128 nan 4.420 nan 0.000 0.221 357 P C 0.294 177.646 177.300 0.087 0.000 1.145 357 P CA 1.386 64.546 63.100 0.100 0.000 0.795 357 P CB 0.254 32.009 31.700 0.091 0.000 0.775 358 Q N -0.813 119.014 119.800 0.045 0.000 2.392 358 Q HA 0.060 4.386 4.340 -0.024 0.000 0.203 358 Q C 2.113 178.105 176.000 -0.013 0.000 0.917 358 Q CA -0.070 55.748 55.803 0.026 0.000 0.939 358 Q CB -0.291 28.440 28.738 -0.011 0.000 1.063 358 Q HN 0.378 nan 8.270 nan 0.000 0.516 359 R N 0.480 120.937 120.500 -0.071 0.000 2.117 359 R HA -0.171 4.155 4.340 -0.024 0.000 0.243 359 R C 1.330 177.560 176.300 -0.116 0.000 1.143 359 R CA 1.713 57.742 56.100 -0.118 0.000 0.968 359 R CB -0.692 29.454 30.300 -0.256 0.000 0.863 359 R HN 0.181 nan 8.270 nan 0.000 0.444 360 F N 1.775 121.778 119.950 0.088 0.000 2.206 360 F HA -0.073 4.447 4.527 -0.012 0.000 0.298 360 F C 2.164 178.007 175.800 0.072 0.000 1.090 360 F CA 1.049 59.090 58.000 0.068 0.000 1.323 360 F CB -0.080 38.949 39.000 0.048 0.000 1.028 360 F HN 0.022 nan 8.300 nan 0.000 0.492 361 D N 0.188 120.733 120.400 0.241 0.000 2.123 361 D HA -0.096 4.529 4.640 -0.024 0.000 0.200 361 D C 2.262 178.701 176.300 0.232 0.000 0.976 361 D CA 0.933 55.061 54.000 0.213 0.000 0.831 361 D CB -0.359 40.538 40.800 0.162 0.000 0.974 361 D HN 0.286 nan 8.370 nan 0.000 0.469 362 R N 0.936 121.513 120.500 0.128 0.000 2.091 362 R HA -0.074 4.252 4.340 -0.024 0.000 0.238 362 R C 2.647 179.086 176.300 0.233 0.000 1.136 362 R CA 1.006 57.160 56.100 0.091 0.000 0.959 362 R CB -0.560 29.569 30.300 -0.285 0.000 0.856 362 R HN 0.361 nan 8.270 nan 0.000 0.437 363 I N -1.946 118.773 120.570 0.247 0.000 2.756 363 I HA 0.014 4.169 4.170 -0.024 0.000 0.262 363 I C 1.989 178.181 176.117 0.125 0.000 1.225 363 I CA 1.274 62.703 61.300 0.215 0.000 1.472 363 I CB -0.385 37.706 38.000 0.152 0.000 1.094 363 I HN -0.055 nan 8.210 nan 0.000 0.454 364 A N 0.565 123.412 122.820 0.045 0.000 2.206 364 A HA -0.047 4.259 4.320 -0.024 0.000 0.211 364 A C 1.364 178.724 177.584 -0.374 0.000 1.158 364 A CA 0.838 52.784 52.037 -0.153 0.000 0.761 364 A CB -0.972 17.880 19.000 -0.246 0.000 0.801 364 A HN 0.677 nan 8.150 nan 0.000 0.473 365 H N -2.064 117.074 119.070 0.112 0.000 2.674 365 H HA 0.130 4.673 4.556 -0.022 0.000 0.274 365 H C 1.646 177.015 175.328 0.068 0.000 1.121 365 H CA 0.565 56.656 56.048 0.072 0.000 1.132 365 H CB 0.387 30.171 29.762 0.037 0.000 1.606 365 H HN 0.326 nan 8.280 nan 0.000 0.558 366 T N 0.673 115.347 114.554 0.200 0.000 2.685 366 T HA -0.284 4.051 4.350 -0.024 0.000 0.268 366 T C 2.034 176.749 174.700 0.026 0.000 1.034 366 T CA 1.902 64.119 62.100 0.195 0.000 1.149 366 T CB -0.022 69.035 68.868 0.315 0.000 0.860 366 T HN 0.252 nan 8.240 nan 0.000 0.449 367 K N 1.320 121.596 120.400 -0.207 0.000 2.089 367 K HA -0.210 4.095 4.320 -0.024 0.000 0.210 367 K C 1.972 178.350 176.600 -0.371 0.000 1.048 367 K CA 1.844 57.620 56.287 -0.851 0.000 0.926 367 K CB -0.176 31.679 32.500 -1.075 0.000 0.714 367 K HN 0.451 nan 8.250 nan 0.000 0.448 368 E N -1.209 118.896 120.200 -0.158 0.000 2.075 368 E HA -0.029 4.306 4.350 -0.024 0.000 0.190 368 E C 1.910 178.482 176.600 -0.046 0.000 0.969 368 E CA 1.476 57.826 56.400 -0.085 0.000 0.815 368 E CB -0.298 29.388 29.700 -0.022 0.000 0.776 368 E HN 0.559 nan 8.360 nan 0.000 0.457 369 T N 0.168 114.723 114.554 0.002 0.000 2.962 369 T HA -0.131 4.204 4.350 -0.024 0.000 0.270 369 T C 1.934 176.637 174.700 0.006 0.000 1.088 369 T CA 1.110 63.219 62.100 0.015 0.000 1.127 369 T CB -0.414 68.487 68.868 0.056 0.000 0.883 369 T HN 0.258 nan 8.240 nan 0.000 0.493 370 M N 0.252 119.846 119.600 -0.010 0.000 2.460 370 M HA 0.200 4.665 4.480 -0.024 0.000 0.263 370 M C 1.839 178.108 176.300 -0.051 0.000 1.071 370 M CA 1.304 56.590 55.300 -0.024 0.000 1.096 370 M CB -0.875 31.711 32.600 -0.023 0.000 1.408 370 M HN 0.157 nan 8.290 nan 0.000 0.463 371 L N 0.762 121.952 121.223 -0.055 0.000 2.179 371 L HA -0.033 4.292 4.340 -0.024 0.000 0.208 371 L C 2.451 179.297 176.870 -0.039 0.000 1.096 371 L CA 1.264 56.071 54.840 -0.055 0.000 0.779 371 L CB -0.395 41.629 42.059 -0.059 0.000 0.922 371 L HN 0.552 nan 8.230 nan 0.000 0.443 372 S N -3.282 112.401 115.700 -0.028 0.000 2.523 372 S HA 0.080 4.535 4.470 -0.024 0.000 0.217 372 S C 0.201 174.798 174.600 -0.005 0.000 0.996 372 S CA -0.416 57.775 58.200 -0.016 0.000 0.921 372 S CB 0.213 63.405 63.200 -0.013 0.000 0.829 372 S HN 0.235 nan 8.310 nan 0.000 0.495 373 D N 0.251 120.648 120.400 -0.004 0.000 2.421 373 D HA 0.662 5.287 4.640 -0.024 0.000 0.254 373 D C 0.111 176.405 176.300 -0.011 0.000 1.238 373 D CA 0.120 54.127 54.000 0.010 0.000 0.919 373 D CB 1.002 41.823 40.800 0.036 0.000 1.152 373 D HN 0.324 nan 8.370 nan 0.000 0.552 374 G N 2.321 111.105 108.800 -0.026 0.000 2.485 374 G HA2 -0.008 3.938 3.960 -0.024 0.000 0.182 374 G HA3 -0.008 3.938 3.960 -0.024 0.000 0.182 374 G C 0.385 175.244 174.900 -0.067 0.000 1.172 374 G CA -0.399 44.653 45.100 -0.079 0.000 0.996 374 G HN 0.409 nan 8.290 nan 0.000 0.496 375 L N 1.144 122.288 121.223 -0.131 0.000 2.013 375 L HA -0.145 4.181 4.340 -0.024 0.000 0.212 375 L C 2.816 179.691 176.870 0.008 0.000 1.073 375 L CA 2.664 57.471 54.840 -0.054 0.000 0.753 375 L CB -0.392 41.604 42.059 -0.105 0.000 0.890 375 L HN 0.744 nan 8.230 nan 0.000 0.432 376 N N -1.039 117.651 118.700 -0.018 0.000 2.585 376 N HA -0.154 4.572 4.740 -0.024 0.000 0.188 376 N C 1.161 176.682 175.510 0.018 0.000 1.102 376 N CA 1.255 54.307 53.050 0.004 0.000 0.920 376 N CB -0.396 38.084 38.487 -0.012 0.000 0.963 376 N HN 0.372 nan 8.380 nan 0.000 0.447 377 S N -1.525 114.188 115.700 0.023 0.000 2.819 377 S HA 0.244 4.699 4.470 -0.024 0.000 0.249 377 S C 0.077 174.717 174.600 0.067 0.000 1.030 377 S CA -0.886 57.337 58.200 0.038 0.000 1.052 377 S CB -0.496 62.722 63.200 0.031 0.000 1.017 377 S HN 0.200 nan 8.310 nan 0.000 0.576 378 L N 4.010 125.284 121.223 0.086 0.000 2.418 378 L HA 0.589 4.914 4.340 -0.024 0.000 0.274 378 L C -0.189 176.792 176.870 0.185 0.000 1.135 378 L CA 0.955 55.883 54.840 0.147 0.000 0.870 378 L CB 0.600 42.767 42.059 0.179 0.000 1.154 378 L HN 0.444 nan 8.230 nan 0.000 0.462 379 T N 2.477 117.160 114.554 0.214 0.000 2.909 379 T HA 0.788 5.124 4.350 -0.024 0.000 0.299 379 T C -0.832 174.041 174.700 0.288 0.000 1.073 379 T CA -0.436 61.755 62.100 0.151 0.000 0.999 379 T CB 1.529 70.442 68.868 0.076 0.000 1.098 379 T HN 0.783 nan 8.240 nan 0.000 0.477 380 Y N -0.742 119.597 120.300 0.065 0.000 2.774 380 Y HA 0.699 5.234 4.550 -0.024 0.000 0.346 380 Y C -1.996 173.942 175.900 0.064 0.000 1.222 380 Y CA -1.698 56.444 58.100 0.071 0.000 1.088 380 Y CB 1.264 39.766 38.460 0.070 0.000 1.354 380 Y HN 0.739 nan 8.280 nan 0.000 0.455 381 M N 2.541 122.271 119.600 0.216 0.000 2.259 381 M HA 0.537 5.003 4.480 -0.024 0.000 0.304 381 M C -1.472 174.960 176.300 0.219 0.000 1.019 381 M CA -1.119 54.248 55.300 0.111 0.000 0.922 381 M CB 2.412 35.059 32.600 0.079 0.000 1.600 381 M HN 0.508 nan 8.290 nan 0.000 0.433 382 V N 4.939 124.966 119.914 0.189 0.000 2.427 382 V HA 0.107 4.213 4.120 -0.024 0.000 0.268 382 V C 1.027 177.197 176.094 0.127 0.000 1.046 382 V CA 0.067 62.485 62.300 0.196 0.000 0.970 382 V CB 0.560 32.494 31.823 0.185 0.000 1.001 382 V HN 0.861 nan 8.190 nan 0.000 0.476 383 L N 3.157 124.455 121.223 0.125 0.000 2.375 383 L HA 0.378 4.704 4.340 -0.024 0.000 0.215 383 L C 0.891 177.811 176.870 0.083 0.000 1.108 383 L CA 0.688 55.585 54.840 0.096 0.000 0.830 383 L CB 0.159 42.278 42.059 0.100 0.000 0.959 383 L HN 0.726 nan 8.230 nan 0.000 0.457 384 E N -0.442 119.813 120.200 0.091 0.000 2.431 384 E HA 0.289 4.624 4.350 -0.024 0.000 0.287 384 E C -1.870 174.776 176.600 0.076 0.000 1.032 384 E CA -0.329 56.113 56.400 0.071 0.000 0.839 384 E CB 2.456 32.196 29.700 0.065 0.000 1.218 384 E HN -0.265 nan 8.360 nan 0.000 0.424 385 V N 3.933 123.876 119.914 0.048 0.000 2.407 385 V HA 0.345 4.450 4.120 -0.024 0.000 0.291 385 V C -0.732 175.348 176.094 -0.023 0.000 1.018 385 V CA -0.584 61.743 62.300 0.045 0.000 0.842 385 V CB 1.592 33.451 31.823 0.060 0.000 0.996 385 V HN 0.567 nan 8.190 nan 0.000 0.426 386 Q N 4.881 124.644 119.800 -0.062 0.000 2.322 386 Q HA 0.582 4.907 4.340 -0.024 0.000 0.265 386 Q C -0.810 175.015 176.000 -0.292 0.000 0.985 386 Q CA -0.872 54.786 55.803 -0.242 0.000 0.849 386 Q CB 2.398 30.916 28.738 -0.366 0.000 1.274 386 Q HN 0.481 nan 8.270 nan 0.000 0.449 387 R N 2.728 123.034 120.500 -0.325 0.000 2.215 387 R HA 0.366 4.692 4.340 -0.024 0.000 0.336 387 R C -0.966 175.112 176.300 -0.371 0.000 0.996 387 R CA -0.256 55.690 56.100 -0.257 0.000 0.847 387 R CB 0.388 30.598 30.300 -0.151 0.000 1.127 387 R HN 0.626 nan 8.270 nan 0.000 0.465 388 Y N 2.906 123.007 120.300 -0.332 0.000 2.596 388 Y HA 0.265 4.800 4.550 -0.025 0.000 0.326 388 Y C -0.976 174.764 175.900 -0.266 0.000 1.167 388 Y CA -2.156 55.715 58.100 -0.382 0.000 1.246 388 Y CB 1.490 39.482 38.460 -0.780 0.000 1.347 388 Y HN 0.339 nan 8.280 nan 0.000 0.515 389 P HA -0.113 nan 4.420 nan 0.000 0.217 389 P C 0.773 178.062 177.300 -0.017 0.000 1.151 389 P CA 1.650 64.740 63.100 -0.017 0.000 0.828 389 P CB 0.498 32.192 31.700 -0.009 0.000 0.788 390 L N -2.192 119.049 121.223 0.029 0.000 2.607 390 L HA 0.191 4.516 4.340 -0.024 0.000 0.228 390 L C 0.451 177.600 176.870 0.467 0.000 1.123 390 L CA -0.196 54.749 54.840 0.175 0.000 0.890 390 L CB -0.243 41.974 42.059 0.264 0.000 1.103 390 L HN 0.081 nan 8.230 nan 0.000 0.468 391 Y N -4.628 115.756 120.300 0.140 0.000 2.810 391 Y HA 0.368 4.903 4.550 -0.024 0.000 0.355 391 Y C -1.062 174.859 175.900 0.035 0.000 1.211 391 Y CA -1.392 56.757 58.100 0.081 0.000 1.112 391 Y CB 0.479 38.988 38.460 0.083 0.000 1.383 391 Y HN -0.337 nan 8.280 nan 0.000 0.458 392 T N 2.612 117.233 114.554 0.111 0.000 2.797 392 T HA 0.460 4.795 4.350 -0.024 0.000 0.279 392 T C -1.194 173.645 174.700 0.231 0.000 0.991 392 T CA -0.814 61.303 62.100 0.029 0.000 0.979 392 T CB 1.065 69.850 68.868 -0.137 0.000 0.943 392 T HN 0.649 nan 8.240 nan 0.000 0.444 393 K N 4.144 124.677 120.400 0.221 0.000 2.450 393 K HA 0.545 4.850 4.320 -0.024 0.000 0.257 393 K C -1.150 175.552 176.600 0.171 0.000 0.953 393 K CA -0.653 55.784 56.287 0.250 0.000 0.844 393 K CB 0.701 33.422 32.500 0.368 0.000 1.103 393 K HN 0.556 nan 8.250 nan 0.000 0.429 394 I N 3.914 124.589 120.570 0.175 0.000 2.359 394 I HA 0.158 4.313 4.170 -0.024 0.000 0.284 394 I C -0.217 175.994 176.117 0.156 0.000 1.018 394 I CA -0.710 60.684 61.300 0.157 0.000 1.173 394 I CB 1.828 39.926 38.000 0.162 0.000 1.326 394 I HN 0.499 nan 8.210 nan 0.000 0.462 395 T N 6.509 121.155 114.554 0.153 0.000 2.780 395 T HA 0.442 4.777 4.350 -0.024 0.000 0.294 395 T C 0.032 174.822 174.700 0.150 0.000 0.949 395 T CA -0.404 61.792 62.100 0.161 0.000 1.074 395 T CB 1.019 69.979 68.868 0.153 0.000 0.910 395 T HN 0.438 nan 8.240 nan 0.000 0.501 396 V N 0.594 120.596 119.914 0.146 0.000 2.876 396 V HA 0.687 4.792 4.120 -0.024 0.000 0.312 396 V C -0.848 175.341 176.094 0.159 0.000 1.085 396 V CA -1.234 61.163 62.300 0.162 0.000 0.945 396 V CB 2.312 34.211 31.823 0.126 0.000 1.017 396 V HN 0.639 nan 8.190 nan 0.000 0.428 397 D N 2.923 123.431 120.400 0.182 0.000 2.412 397 D HA 0.388 5.014 4.640 -0.024 0.000 0.224 397 D C 0.652 177.077 176.300 0.207 0.000 1.093 397 D CA -0.550 53.552 54.000 0.169 0.000 0.850 397 D CB 1.274 42.158 40.800 0.140 0.000 1.046 397 D HN 0.773 nan 8.370 nan 0.000 0.507 398 I N 1.174 121.871 120.570 0.211 0.000 3.891 398 I HA 0.484 4.639 4.170 -0.024 0.000 0.331 398 I C 0.962 177.283 176.117 0.339 0.000 1.406 398 I CA -0.418 61.032 61.300 0.249 0.000 1.139 398 I CB -0.231 37.858 38.000 0.147 0.000 1.056 398 I HN 0.426 nan 8.210 nan 0.000 0.399 399 G N 2.115 111.069 108.800 0.257 0.000 2.642 399 G HA2 -0.196 3.749 3.960 -0.024 0.000 0.231 399 G HA3 -0.196 3.749 3.960 -0.024 0.000 0.231 399 G C -0.133 174.840 174.900 0.121 0.000 1.338 399 G CA -0.047 45.169 45.100 0.193 0.000 0.883 399 G HN 0.785 nan 8.290 nan 0.000 0.570 400 T N -1.869 112.614 114.554 -0.119 0.000 2.901 400 T HA 0.728 5.064 4.350 -0.024 0.000 0.293 400 T C -3.149 170.986 174.700 -0.942 0.000 1.084 400 T CA -1.211 60.566 62.100 -0.538 0.000 1.008 400 T CB 2.236 70.923 68.868 -0.302 0.000 1.170 400 T HN 0.574 nan 8.240 nan 0.000 0.509 401 P HA 0.166 nan 4.420 nan 0.000 0.260 401 P C 0.090 177.070 177.300 -0.534 0.000 1.185 401 P CA 0.051 62.318 63.100 -1.388 0.000 0.763 401 P CB 0.198 31.300 31.700 -0.997 0.000 0.776 402 S N 0.000 115.539 115.700 -0.269 0.000 2.498 402 S HA 0.000 4.455 4.470 -0.024 0.000 0.327 402 S CA 0.000 58.132 58.200 -0.114 0.000 1.107 402 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517