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 1nf5_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 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 0.000 176.862 176.870 -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 42.048 42.059 -0.018 0.000 0.961 132 T N -0.934 113.615 114.554 -0.009 0.000 2.923 132 T HA 0.803 5.152 4.350 -0.001 0.000 0.281 132 T C 0.141 174.835 174.700 -0.011 0.000 0.995 132 T CA -0.381 61.713 62.100 -0.009 0.000 0.985 132 T CB 1.789 70.655 68.868 -0.004 0.000 1.114 132 T HN 0.722 nan 8.240 nan 0.000 0.548 133 A N 0.421 123.233 122.820 -0.014 0.000 2.440 133 A HA 0.470 4.789 4.320 -0.001 0.000 0.251 133 A C 0.838 178.416 177.584 -0.010 0.000 1.089 133 A CA -0.804 51.220 52.037 -0.021 0.000 0.779 133 A CB -0.824 18.159 19.000 -0.028 0.000 1.022 133 A HN 1.043 nan 8.150 nan 0.000 0.492 134 c N 3.938 122.533 118.600 -0.009 0.000 2.702 134 c HA 0.296 4.865 4.570 -0.001 0.000 0.411 134 c C -1.201 172.899 174.090 0.017 0.000 1.286 134 c CA -0.472 55.866 56.329 0.014 0.000 1.979 134 c CB -0.683 41.847 42.510 0.034 0.000 2.728 134 c HN 0.780 nan 8.230 nan 0.000 0.652 135 P HA 0.094 nan 4.420 nan 0.000 0.270 135 P C 0.353 177.685 177.300 0.054 0.000 1.223 135 P CA 0.197 63.319 63.100 0.036 0.000 0.785 135 P CB 0.645 32.368 31.700 0.037 0.000 0.923 136 E N 0.451 120.685 120.200 0.056 0.000 2.070 136 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 136 E C 0.725 177.382 176.600 0.095 0.000 1.004 136 E CA 1.489 57.935 56.400 0.077 0.000 0.805 136 E CB 0.085 29.826 29.700 0.070 0.000 0.744 136 E HN 0.612 nan 8.360 nan 0.000 0.451 137 E N -0.530 119.718 120.200 0.080 0.000 2.212 137 E HA 0.284 4.633 4.350 -0.001 0.000 0.268 137 E C -1.189 175.445 176.600 0.056 0.000 0.902 137 E CA -0.573 55.874 56.400 0.079 0.000 0.779 137 E CB 1.602 31.358 29.700 0.095 0.000 1.172 137 E HN 0.031 nan 8.360 nan 0.000 0.409 138 S N 3.379 119.100 115.700 0.035 0.000 2.564 138 S HA 0.195 4.664 4.470 -0.001 0.000 0.278 138 S C -1.503 173.097 174.600 0.001 0.000 1.333 138 S CA -1.182 57.028 58.200 0.016 0.000 1.048 138 S CB 0.897 64.094 63.200 -0.004 0.000 0.900 138 S HN 0.546 nan 8.310 nan 0.000 0.505 139 P HA 0.118 nan 4.420 nan 0.000 0.251 139 P C 0.888 178.183 177.300 -0.008 0.000 1.223 139 P CA 0.365 63.470 63.100 0.009 0.000 0.796 139 P CB 0.077 31.787 31.700 0.016 0.000 1.068 140 L N -1.250 119.960 121.223 -0.021 0.000 2.492 140 L HA 0.070 4.410 4.340 -0.001 0.000 0.223 140 L C 0.749 177.577 176.870 -0.070 0.000 1.132 140 L CA -0.217 54.603 54.840 -0.034 0.000 0.850 140 L CB -0.639 41.404 42.059 -0.027 0.000 0.966 140 L HN -0.084 nan 8.230 nan 0.000 0.454 141 L N 0.714 121.868 121.223 -0.114 0.000 2.525 141 L HA -0.059 4.280 4.340 -0.001 0.000 0.278 141 L C 1.199 177.990 176.870 -0.132 0.000 1.218 141 L CA 0.659 55.373 54.840 -0.210 0.000 0.878 141 L CB 0.914 42.693 42.059 -0.467 0.000 1.127 141 L HN -0.027 nan 8.230 nan 0.000 0.492 142 V N 0.285 120.132 119.914 -0.111 0.000 3.661 142 V HA 0.657 4.777 4.120 -0.001 0.000 0.271 142 V C 1.110 177.222 176.094 0.030 0.000 1.315 142 V CA 0.609 62.890 62.300 -0.031 0.000 1.072 142 V CB -0.232 31.567 31.823 -0.040 0.000 0.830 142 V HN 1.085 nan 8.190 nan 0.000 0.443 143 G N 1.503 110.331 108.800 0.045 0.000 2.520 143 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.248 143 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.248 143 G C -2.511 172.428 174.900 0.064 0.000 1.161 143 G CA -0.099 45.122 45.100 0.200 0.000 0.946 143 G HN 0.656 nan 8.290 nan 0.000 0.565 144 P HA 0.407 nan 4.420 nan 0.000 0.271 144 P C -0.414 176.857 177.300 -0.048 0.000 1.220 144 P CA 0.610 63.691 63.100 -0.033 0.000 0.768 144 P CB 0.544 32.213 31.700 -0.051 0.000 0.848 145 M N 2.681 122.238 119.600 -0.073 0.000 2.644 145 M HA 0.392 4.871 4.480 -0.001 0.000 0.304 145 M C -0.298 175.942 176.300 -0.101 0.000 1.215 145 M CA -1.303 53.952 55.300 -0.075 0.000 0.871 145 M CB 2.125 34.677 32.600 -0.081 0.000 1.740 145 M HN 0.105 nan 8.290 nan 0.000 0.464 146 L N 3.285 124.462 121.223 -0.076 0.000 2.278 146 L HA 0.461 4.800 4.340 -0.001 0.000 0.287 146 L C -1.306 175.472 176.870 -0.152 0.000 1.072 146 L CA 0.017 54.801 54.840 -0.093 0.000 0.819 146 L CB 0.217 42.251 42.059 -0.041 0.000 1.176 146 L HN 0.450 nan 8.230 nan 0.000 0.435 147 I N 5.440 125.827 120.570 -0.304 0.000 2.355 147 I HA 0.463 4.632 4.170 -0.001 0.000 0.288 147 I C -0.067 175.639 176.117 -0.686 0.000 0.999 147 I CA -0.248 60.669 61.300 -0.639 0.000 1.163 147 I CB 0.919 38.510 38.000 -0.681 0.000 1.316 147 I HN 0.679 nan 8.210 nan 0.000 0.454 148 E N 5.311 125.144 120.200 -0.613 0.000 2.367 148 E HA 0.439 4.788 4.350 -0.001 0.000 0.273 148 E C -1.071 175.128 176.600 -0.669 0.000 0.903 148 E CA -0.500 55.523 56.400 -0.630 0.000 0.764 148 E CB 2.507 32.090 29.700 -0.197 0.000 1.252 148 E HN 0.346 nan 8.360 nan 0.000 0.446 149 F N 1.210 121.048 119.950 -0.186 0.000 2.908 149 F HA 0.270 4.796 4.527 -0.002 0.000 0.328 149 F C 1.078 176.717 175.800 -0.269 0.000 1.211 149 F CA -0.436 57.206 58.000 -0.596 0.000 1.291 149 F CB 0.184 38.775 39.000 -0.681 0.000 0.962 149 F HN 0.226 nan 8.300 nan 0.000 0.505 150 N N 1.782 120.525 118.700 0.073 0.000 2.349 150 N HA 0.114 4.853 4.740 -0.001 0.000 0.216 150 N C 0.902 176.536 175.510 0.207 0.000 1.025 150 N CA 0.163 53.288 53.050 0.124 0.000 1.074 150 N CB -0.433 38.093 38.487 0.065 0.000 1.323 150 N HN 0.242 nan 8.380 nan 0.000 0.560 151 I N 1.923 122.579 120.570 0.142 0.000 3.184 151 I HA -0.057 4.112 4.170 -0.001 0.000 0.333 151 I C -2.280 173.893 176.117 0.093 0.000 1.214 151 I CA -0.920 60.434 61.300 0.088 0.000 1.465 151 I CB -0.675 37.338 38.000 0.021 0.000 1.308 151 I HN 0.030 nan 8.210 nan 0.000 0.525 152 P HA 0.172 nan 4.420 nan 0.000 0.269 152 P C -0.449 176.721 177.300 -0.217 0.000 1.215 152 P CA -0.344 62.721 63.100 -0.058 0.000 0.780 152 P CB 1.148 32.825 31.700 -0.037 0.000 0.898 153 V N 0.637 120.330 119.914 -0.369 0.000 2.555 153 V HA 0.518 4.637 4.120 -0.001 0.000 0.302 153 V C -0.978 174.962 176.094 -0.258 0.000 1.038 153 V CA -0.610 61.427 62.300 -0.437 0.000 0.887 153 V CB 1.909 33.315 31.823 -0.696 0.000 0.991 153 V HN 0.406 nan 8.190 nan 0.000 0.434 154 D N 4.543 124.836 120.400 -0.179 0.000 2.349 154 D HA 0.331 4.971 4.640 -0.001 0.000 0.232 154 D C 1.035 177.302 176.300 -0.055 0.000 1.071 154 D CA -0.384 53.559 54.000 -0.096 0.000 0.832 154 D CB 2.012 42.773 40.800 -0.064 0.000 1.086 154 D HN 0.689 nan 8.370 nan 0.000 0.504 155 L N 3.186 124.389 121.223 -0.033 0.000 2.187 155 L HA -0.153 4.186 4.340 -0.001 0.000 0.213 155 L C 2.428 179.311 176.870 0.023 0.000 1.100 155 L CA 0.787 55.635 54.840 0.013 0.000 0.765 155 L CB -0.189 41.887 42.059 0.027 0.000 0.904 155 L HN 0.338 nan 8.230 nan 0.000 0.437 156 K N 0.140 120.546 120.400 0.009 0.000 2.097 156 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 156 K C 2.071 178.677 176.600 0.010 0.000 1.049 156 K CA 1.033 57.327 56.287 0.012 0.000 0.933 156 K CB -0.261 32.242 32.500 0.006 0.000 0.717 156 K HN 0.172 nan 8.250 nan 0.000 0.442 157 L N 0.905 122.131 121.223 0.005 0.000 2.017 157 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 157 L C 2.366 179.259 176.870 0.038 0.000 1.073 157 L CA 1.270 56.118 54.840 0.013 0.000 0.745 157 L CB -0.915 41.143 42.059 -0.002 0.000 0.894 157 L HN -0.075 nan 8.230 nan 0.000 0.432 158 V N -0.126 119.823 119.914 0.058 0.000 2.407 158 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 158 V C 2.418 178.528 176.094 0.027 0.000 1.055 158 V CA 1.501 63.850 62.300 0.083 0.000 1.049 158 V CB -0.475 31.425 31.823 0.129 0.000 0.662 158 V HN 0.478 nan 8.190 nan 0.000 0.455 159 E N -0.249 119.962 120.200 0.018 0.000 2.072 159 E HA -0.255 4.094 4.350 -0.001 0.000 0.191 159 E C 2.309 178.901 176.600 -0.014 0.000 0.985 159 E CA 1.188 57.583 56.400 -0.009 0.000 0.801 159 E CB -0.180 29.522 29.700 0.004 0.000 0.750 159 E HN 0.656 nan 8.360 nan 0.000 0.452 160 Q N 0.616 120.415 119.800 -0.002 0.000 2.124 160 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 160 Q C 2.060 178.056 176.000 -0.008 0.000 0.977 160 Q CA 1.172 56.973 55.803 -0.004 0.000 0.850 160 Q CB 0.014 28.753 28.738 0.002 0.000 0.901 160 Q HN 0.331 nan 8.270 nan 0.000 0.429 161 Q N -0.073 119.724 119.800 -0.006 0.000 2.369 161 Q HA -0.001 4.338 4.340 -0.001 0.000 0.206 161 Q C 0.101 176.081 176.000 -0.034 0.000 0.963 161 Q CA 0.483 56.277 55.803 -0.016 0.000 0.894 161 Q CB 0.391 29.122 28.738 -0.011 0.000 0.965 161 Q HN 0.288 nan 8.270 nan 0.000 0.475 162 N N 0.710 119.385 118.700 -0.042 0.000 2.757 162 N HA 0.121 4.860 4.740 -0.001 0.000 0.296 162 N C -2.236 173.245 175.510 -0.048 0.000 1.874 162 N CA -0.806 52.208 53.050 -0.061 0.000 0.885 162 N CB 1.211 39.632 38.487 -0.110 0.000 1.242 162 N HN 0.118 nan 8.380 nan 0.000 0.488 163 P HA -0.114 nan 4.420 nan 0.000 0.221 163 P C 0.832 178.133 177.300 0.002 0.000 1.145 163 P CA 1.056 64.148 63.100 -0.013 0.000 0.795 163 P CB 0.542 32.239 31.700 -0.006 0.000 0.775 164 K N -0.424 119.998 120.400 0.037 0.000 2.432 164 K HA 0.074 4.394 4.320 -0.001 0.000 0.196 164 K C 0.654 177.326 176.600 0.121 0.000 1.038 164 K CA 0.135 56.484 56.287 0.103 0.000 0.986 164 K CB -0.710 31.941 32.500 0.251 0.000 0.782 164 K HN 0.042 nan 8.250 nan 0.000 0.485 165 V N 2.805 122.743 119.914 0.039 0.000 2.439 165 V HA 0.034 4.153 4.120 -0.001 0.000 0.271 165 V C 0.413 176.473 176.094 -0.056 0.000 1.040 165 V CA -0.260 62.026 62.300 -0.024 0.000 1.002 165 V CB 0.620 32.310 31.823 -0.222 0.000 1.000 165 V HN 0.177 nan 8.190 nan 0.000 0.477 166 K N 3.859 124.221 120.400 -0.064 0.000 2.090 166 K HA 0.404 4.723 4.320 -0.001 0.000 0.250 166 K C -0.076 176.482 176.600 -0.070 0.000 1.004 166 K CA -0.905 55.337 56.287 -0.074 0.000 0.919 166 K CB 0.739 33.180 32.500 -0.098 0.000 1.045 166 K HN 0.404 nan 8.250 nan 0.000 0.471 167 L N 1.933 123.117 121.223 -0.066 0.000 2.667 167 L HA -0.077 4.262 4.340 -0.001 0.000 0.278 167 L C 0.740 177.567 176.870 -0.071 0.000 1.217 167 L CA 2.083 56.884 54.840 -0.065 0.000 0.935 167 L CB -0.896 41.123 42.059 -0.067 0.000 1.193 167 L HN 1.028 nan 8.230 nan 0.000 0.493 168 G N 3.088 111.847 108.800 -0.068 0.000 2.134 168 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.209 168 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.209 168 G C 0.909 175.783 174.900 -0.042 0.000 0.993 168 G CA 0.145 45.196 45.100 -0.081 0.000 0.669 168 G HN 1.951 nan 8.290 nan 0.000 0.519 169 G N -0.900 107.918 108.800 0.029 0.000 2.295 169 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.287 169 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.287 169 G C 0.212 175.158 174.900 0.076 0.000 1.055 169 G CA 0.851 46.047 45.100 0.161 0.000 0.922 169 G HN 0.793 nan 8.290 nan 0.000 0.503 170 R N -0.816 119.646 120.500 -0.063 0.000 2.460 170 R HA 0.673 5.012 4.340 -0.001 0.000 0.303 170 R C -0.883 175.281 176.300 -0.227 0.000 0.968 170 R CA -0.812 55.184 56.100 -0.173 0.000 0.889 170 R CB 1.685 31.881 30.300 -0.174 0.000 1.123 170 R HN 0.448 nan 8.270 nan 0.000 0.455 171 Y N 0.027 119.980 120.300 -0.578 0.000 2.479 171 Y HA 0.387 4.936 4.550 -0.001 0.000 0.338 171 Y C -1.339 174.353 175.900 -0.347 0.000 1.055 171 Y CA -0.301 57.508 58.100 -0.484 0.000 1.023 171 Y CB 2.348 40.446 38.460 -0.603 0.000 1.287 171 Y HN 0.491 nan 8.280 nan 0.000 0.447 172 T N 7.487 121.421 114.554 -1.033 0.000 2.991 172 T HA 0.383 4.732 4.350 -0.001 0.000 0.303 172 T C -2.946 171.220 174.700 -0.889 0.000 1.015 172 T CA -1.348 60.352 62.100 -0.668 0.000 1.007 172 T CB 1.858 70.507 68.868 -0.365 0.000 1.034 172 T HN 0.362 nan 8.240 nan 0.000 0.446 173 P HA 0.200 nan 4.420 nan 0.000 0.268 173 P C 0.603 177.802 177.300 -0.167 0.000 1.205 173 P CA -0.240 62.743 63.100 -0.195 0.000 0.771 173 P CB 0.373 32.106 31.700 0.055 0.000 0.858 174 M N -0.620 118.916 119.600 -0.107 0.000 2.346 174 M HA 0.298 4.777 4.480 -0.001 0.000 0.280 174 M C -0.174 176.106 176.300 -0.034 0.000 1.075 174 M CA 0.586 55.838 55.300 -0.080 0.000 0.989 174 M CB 0.304 32.855 32.600 -0.081 0.000 1.447 174 M HN -0.042 nan 8.290 nan 0.000 0.511 175 D N 1.245 121.640 120.400 -0.009 0.000 2.392 175 D HA 0.188 4.827 4.640 -0.001 0.000 0.206 175 D C 0.486 176.789 176.300 0.005 0.000 1.046 175 D CA 0.511 54.514 54.000 0.005 0.000 0.865 175 D CB 0.864 41.679 40.800 0.025 0.000 0.969 175 D HN 0.641 nan 8.370 nan 0.000 0.509 176 c N -1.322 117.279 118.600 0.002 0.000 3.275 176 c HA 0.619 5.188 4.570 -0.001 0.000 0.340 176 c C -1.124 172.962 174.090 -0.006 0.000 1.366 176 c CA -1.321 55.009 56.329 0.001 0.000 1.227 176 c CB 0.193 42.711 42.510 0.014 0.000 1.512 176 c HN -0.116 nan 8.230 nan 0.000 0.461 177 I N 2.391 122.954 120.570 -0.013 0.000 2.315 177 I HA 0.536 4.705 4.170 -0.001 0.000 0.291 177 I C 0.670 176.770 176.117 -0.029 0.000 1.006 177 I CA 0.508 61.796 61.300 -0.021 0.000 1.265 177 I CB 1.518 39.501 38.000 -0.029 0.000 1.387 177 I HN 0.806 nan 8.210 nan 0.000 0.475 178 S N 7.894 123.584 115.700 -0.016 0.000 2.499 178 S HA 0.461 4.931 4.470 -0.001 0.000 0.279 178 S C -1.362 173.168 174.600 -0.117 0.000 1.219 178 S CA -1.201 56.975 58.200 -0.040 0.000 1.062 178 S CB 0.826 64.068 63.200 0.070 0.000 0.978 178 S HN 0.505 nan 8.310 nan 0.000 0.489 179 P HA 0.063 nan 4.420 nan 0.000 0.240 179 P C -0.521 176.616 177.300 -0.272 0.000 1.190 179 P CA 0.344 63.261 63.100 -0.305 0.000 0.781 179 P CB -0.021 31.451 31.700 -0.380 0.000 0.931 180 H N 1.347 120.439 119.070 0.037 0.000 2.787 180 H HA 0.316 4.872 4.556 -0.001 0.000 0.275 180 H C 0.090 175.484 175.328 0.111 0.000 1.183 180 H CA -0.363 55.714 56.048 0.048 0.000 1.290 180 H CB 0.388 30.171 29.762 0.036 0.000 1.438 180 H HN 0.087 nan 8.280 nan 0.000 0.487 181 K N 3.161 123.677 120.400 0.195 0.000 2.257 181 K HA 0.324 4.643 4.320 -0.001 0.000 0.270 181 K C -0.445 176.342 176.600 0.312 0.000 1.098 181 K CA -0.400 56.044 56.287 0.263 0.000 0.943 181 K CB 1.078 33.651 32.500 0.121 0.000 1.316 181 K HN 0.207 nan 8.250 nan 0.000 0.447 182 V N 2.162 122.293 119.914 0.362 0.000 2.398 182 V HA 0.452 4.571 4.120 -0.001 0.000 0.286 182 V C -0.018 176.073 176.094 -0.004 0.000 1.026 182 V CA -1.062 61.324 62.300 0.143 0.000 0.868 182 V CB 1.477 33.379 31.823 0.131 0.000 0.982 182 V HN 0.738 nan 8.190 nan 0.000 0.443 183 A N 6.270 128.751 122.820 -0.565 0.000 2.260 183 A HA 0.792 5.111 4.320 -0.001 0.000 0.314 183 A C -0.443 177.002 177.584 -0.232 0.000 1.257 183 A CA -0.417 51.189 52.037 -0.718 0.000 0.871 183 A CB 0.172 18.441 19.000 -1.217 0.000 1.166 183 A HN 0.808 nan 8.150 nan 0.000 0.522 184 I N 4.537 125.125 120.570 0.030 0.000 2.307 184 I HA 0.222 4.391 4.170 -0.001 0.000 0.289 184 I C -0.621 175.554 176.117 0.096 0.000 1.021 184 I CA -0.406 60.938 61.300 0.073 0.000 1.224 184 I CB 0.900 39.023 38.000 0.204 0.000 1.376 184 I HN 0.418 nan 8.210 nan 0.000 0.470 185 I N 7.786 128.383 120.570 0.044 0.000 2.315 185 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 185 I C 0.066 176.238 176.117 0.092 0.000 1.006 185 I CA -0.411 60.959 61.300 0.117 0.000 1.265 185 I CB 1.090 39.206 38.000 0.193 0.000 1.387 185 I HN 0.435 nan 8.210 nan 0.000 0.475 186 I N 8.572 129.156 120.570 0.024 0.000 2.390 186 I HA 0.268 4.437 4.170 -0.001 0.000 0.283 186 I C -2.184 173.997 176.117 0.107 0.000 1.016 186 I CA -1.860 59.420 61.300 -0.034 0.000 1.151 186 I CB 2.037 39.856 38.000 -0.301 0.000 1.293 186 I HN 0.255 nan 8.210 nan 0.000 0.458 187 P HA 0.154 nan 4.420 nan 0.000 0.271 187 P C -1.056 176.528 177.300 0.474 0.000 1.216 187 P CA 0.160 63.426 63.100 0.277 0.000 0.776 187 P CB 0.946 32.779 31.700 0.222 0.000 0.881 188 F N 2.263 122.405 119.950 0.320 0.000 2.628 188 F HA 0.559 5.085 4.527 -0.001 0.000 0.309 188 F C -1.071 174.887 175.800 0.263 0.000 1.108 188 F CA -0.753 57.377 58.000 0.217 0.000 0.971 188 F CB 2.127 41.169 39.000 0.071 0.000 1.279 188 F HN 0.199 nan 8.300 nan 0.000 0.441 189 R N 4.873 125.073 120.500 -0.500 0.000 2.585 189 R HA 0.173 4.512 4.340 -0.001 0.000 0.288 189 R C -0.813 175.050 176.300 -0.727 0.000 1.194 189 R CA -0.316 55.561 56.100 -0.371 0.000 1.006 189 R CB 1.150 31.432 30.300 -0.031 0.000 1.229 189 R HN 0.963 nan 8.270 nan 0.000 0.412 190 N N 2.865 121.169 118.700 -0.659 0.000 2.714 190 N HA -0.182 4.557 4.740 -0.001 0.000 0.252 190 N C -0.951 174.222 175.510 -0.562 0.000 1.014 190 N CA 0.744 53.525 53.050 -0.448 0.000 0.735 190 N CB -0.007 38.343 38.487 -0.228 0.000 0.924 190 N HN 0.623 nan 8.380 nan 0.000 0.540 191 R N 0.900 120.875 120.500 -0.875 0.000 2.795 191 R HA 0.092 4.431 4.340 -0.001 0.000 0.320 191 R C 1.052 177.349 176.300 -0.006 0.000 1.223 191 R CA -0.452 55.332 56.100 -0.526 0.000 1.305 191 R CB 0.614 30.567 30.300 -0.578 0.000 1.318 191 R HN 0.284 nan 8.270 nan 0.000 0.636 192 Q N 1.166 121.050 119.800 0.141 0.000 2.096 192 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 192 Q C 1.380 177.447 176.000 0.112 0.000 0.982 192 Q CA 1.834 57.774 55.803 0.229 0.000 0.850 192 Q CB 0.325 29.148 28.738 0.141 0.000 0.901 192 Q HN 0.174 nan 8.270 nan 0.000 0.422 193 E N -0.507 119.726 120.200 0.054 0.000 2.058 193 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 193 E C 2.018 178.778 176.600 0.266 0.000 0.997 193 E CA 1.363 57.820 56.400 0.095 0.000 0.801 193 E CB -0.472 29.285 29.700 0.095 0.000 0.746 193 E HN 0.532 nan 8.360 nan 0.000 0.450 194 H N 0.737 119.890 119.070 0.140 0.000 2.289 194 H HA -0.081 4.474 4.556 -0.002 0.000 0.296 194 H C 2.243 177.715 175.328 0.241 0.000 1.091 194 H CA 0.873 57.022 56.048 0.168 0.000 1.274 194 H CB -0.735 29.046 29.762 0.032 0.000 1.364 194 H HN 0.087 nan 8.280 nan 0.000 0.490 195 L N 0.565 121.981 121.223 0.322 0.000 2.081 195 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 195 L C 2.125 179.095 176.870 0.165 0.000 1.080 195 L CA 1.623 56.568 54.840 0.175 0.000 0.754 195 L CB -0.226 41.799 42.059 -0.056 0.000 0.893 195 L HN 0.281 nan 8.230 nan 0.000 0.433 196 K N -1.091 119.366 120.400 0.095 0.000 2.026 196 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 196 K C 1.953 178.590 176.600 0.062 0.000 1.048 196 K CA 1.814 58.099 56.287 -0.003 0.000 0.929 196 K CB -0.318 32.089 32.500 -0.156 0.000 0.713 196 K HN 0.277 nan 8.250 nan 0.000 0.439 197 Y N -1.041 119.411 120.300 0.253 0.000 2.224 197 Y HA -0.260 4.290 4.550 -0.001 0.000 0.289 197 Y C 2.279 178.454 175.900 0.459 0.000 1.146 197 Y CA 1.057 59.384 58.100 0.378 0.000 1.182 197 Y CB -0.233 38.511 38.460 0.473 0.000 0.983 197 Y HN 0.246 nan 8.280 nan 0.000 0.524 198 W N 0.673 122.187 121.300 0.358 0.000 2.333 198 W HA -0.253 4.406 4.660 -0.002 0.000 0.316 198 W C 1.859 178.471 176.519 0.155 0.000 1.215 198 W CA 1.999 59.488 57.345 0.240 0.000 1.278 198 W CB -0.488 29.045 29.460 0.120 0.000 1.154 198 W HN -0.029 nan 8.180 nan 0.000 0.486 199 L N -0.969 120.514 121.223 0.432 0.000 2.056 199 L HA -0.248 4.092 4.340 -0.001 0.000 0.207 199 L C 2.404 179.373 176.870 0.165 0.000 1.078 199 L CA 1.571 56.593 54.840 0.304 0.000 0.749 199 L CB -1.369 40.895 42.059 0.343 0.000 0.901 199 L HN 0.073 nan 8.230 nan 0.000 0.433 200 Y N -0.281 120.026 120.300 0.012 0.000 2.165 200 Y HA -0.322 4.227 4.550 -0.001 0.000 0.286 200 Y C 2.192 177.944 175.900 -0.247 0.000 1.155 200 Y CA 1.621 59.633 58.100 -0.147 0.000 1.164 200 Y CB -0.361 37.938 38.460 -0.268 0.000 0.978 200 Y HN 0.085 nan 8.280 nan 0.000 0.513 201 Y N -1.830 118.390 120.300 -0.133 0.000 2.343 201 Y HA -0.085 4.464 4.550 -0.001 0.000 0.294 201 Y C 2.272 177.901 175.900 -0.451 0.000 1.122 201 Y CA 0.270 58.178 58.100 -0.320 0.000 1.173 201 Y CB -0.102 38.257 38.460 -0.169 0.000 1.077 201 Y HN 0.029 nan 8.280 nan 0.000 0.542 202 L N -0.482 120.438 121.223 -0.505 0.000 2.109 202 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 202 L C 2.242 178.781 176.870 -0.550 0.000 1.086 202 L CA 1.756 56.125 54.840 -0.784 0.000 0.760 202 L CB -1.324 39.783 42.059 -1.586 0.000 0.910 202 L HN 0.398 nan 8.230 nan 0.000 0.437 203 H N 0.019 118.908 119.070 -0.302 0.000 2.319 203 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 203 H C -0.315 174.886 175.328 -0.212 0.000 1.092 203 H CA 1.755 57.710 56.048 -0.156 0.000 1.302 203 H CB -1.386 28.363 29.762 -0.021 0.000 1.373 203 H HN 0.262 nan 8.280 nan 0.000 0.497 204 P HA -0.085 nan 4.420 nan 0.000 0.217 204 P C 1.782 178.961 177.300 -0.203 0.000 1.150 204 P CA 1.027 64.029 63.100 -0.162 0.000 0.832 204 P CB -0.083 31.503 31.700 -0.191 0.000 0.787 205 I N -1.347 119.066 120.570 -0.262 0.000 2.202 205 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 205 I C 2.240 178.168 176.117 -0.316 0.000 1.091 205 I CA 1.339 62.463 61.300 -0.294 0.000 1.368 205 I CB -0.686 37.084 38.000 -0.382 0.000 1.058 205 I HN -0.135 nan 8.210 nan 0.000 0.410 206 L N -0.099 120.873 121.223 -0.417 0.000 2.083 206 L HA -0.258 4.081 4.340 -0.001 0.000 0.209 206 L C 2.596 179.327 176.870 -0.233 0.000 1.083 206 L CA 1.463 56.016 54.840 -0.478 0.000 0.752 206 L CB -0.613 40.851 42.059 -0.991 0.000 0.899 206 L HN 0.329 nan 8.230 nan 0.000 0.433 207 Q N -0.402 119.265 119.800 -0.221 0.000 2.079 207 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 207 Q C 2.348 178.265 176.000 -0.137 0.000 0.974 207 Q CA 1.156 56.762 55.803 -0.328 0.000 0.840 207 Q CB -0.037 28.383 28.738 -0.530 0.000 0.898 207 Q HN 0.416 nan 8.270 nan 0.000 0.430 208 R N 0.487 120.908 120.500 -0.133 0.000 2.152 208 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 208 R C 1.752 178.018 176.300 -0.057 0.000 1.117 208 R CA 0.990 57.037 56.100 -0.088 0.000 0.981 208 R CB -0.016 30.214 30.300 -0.117 0.000 0.870 208 R HN 0.351 nan 8.270 nan 0.000 0.451 209 Q N 0.451 120.212 119.800 -0.064 0.000 2.444 209 Q HA -0.022 4.317 4.340 -0.001 0.000 0.206 209 Q C -0.284 175.761 176.000 0.075 0.000 0.948 209 Q CA 0.084 55.875 55.803 -0.020 0.000 0.946 209 Q CB 0.412 29.117 28.738 -0.055 0.000 1.027 209 Q HN 0.251 nan 8.270 nan 0.000 0.513 210 Q N 0.124 119.997 119.800 0.123 0.000 2.468 210 Q HA -0.199 4.140 4.340 -0.001 0.000 0.289 210 Q C -0.925 175.241 176.000 0.278 0.000 1.299 210 Q CA 0.363 56.293 55.803 0.212 0.000 0.838 210 Q CB -1.929 26.898 28.738 0.148 0.000 1.195 210 Q HN 0.419 nan 8.270 nan 0.000 0.456 211 L N 0.154 121.586 121.223 0.349 0.000 2.343 211 L HA 0.432 4.771 4.340 -0.001 0.000 0.275 211 L C 0.461 177.649 176.870 0.530 0.000 1.056 211 L CA -0.771 54.316 54.840 0.411 0.000 0.804 211 L CB 0.880 43.148 42.059 0.347 0.000 1.203 211 L HN -0.023 nan 8.230 nan 0.000 0.440 212 D N 2.148 122.780 120.400 0.387 0.000 2.485 212 D HA 0.274 4.913 4.640 -0.001 0.000 0.221 212 D C -0.958 175.561 176.300 0.364 0.000 1.112 212 D CA -0.147 54.008 54.000 0.258 0.000 0.911 212 D CB 0.146 41.055 40.800 0.182 0.000 1.019 212 D HN 0.314 nan 8.370 nan 0.000 0.516 213 Y N 0.692 121.151 120.300 0.266 0.000 2.662 213 Y HA 0.887 5.436 4.550 -0.001 0.000 0.335 213 Y C -0.237 175.831 175.900 0.281 0.000 1.066 213 Y CA -1.428 56.850 58.100 0.296 0.000 1.116 213 Y CB 1.339 39.938 38.460 0.231 0.000 1.308 213 Y HN 0.212 nan 8.280 nan 0.000 0.502 214 G N 1.508 110.593 108.800 0.474 0.000 2.719 214 G HA2 0.594 4.553 3.960 -0.001 0.000 0.298 214 G HA3 0.594 4.553 3.960 -0.001 0.000 0.298 214 G C -2.045 172.947 174.900 0.155 0.000 1.411 214 G CA -0.922 44.323 45.100 0.243 0.000 0.991 214 G HN 0.532 nan 8.290 nan 0.000 0.509 215 I N 1.290 121.853 120.570 -0.012 0.000 2.336 215 I HA 0.397 4.566 4.170 -0.001 0.000 0.292 215 I C -1.072 174.856 176.117 -0.316 0.000 0.991 215 I CA -1.293 60.006 61.300 -0.001 0.000 1.227 215 I CB 0.948 39.058 38.000 0.184 0.000 1.366 215 I HN 0.388 nan 8.210 nan 0.000 0.466 216 Y N 4.744 125.071 120.300 0.045 0.000 2.326 216 Y HA 0.438 4.987 4.550 -0.002 0.000 0.329 216 Y C -0.001 175.894 175.900 -0.008 0.000 0.973 216 Y CA -0.867 57.260 58.100 0.045 0.000 1.162 216 Y CB 2.044 40.520 38.460 0.026 0.000 1.147 216 Y HN 0.189 nan 8.280 nan 0.000 0.456 217 V N 5.735 125.716 119.914 0.111 0.000 2.333 217 V HA 0.296 4.415 4.120 -0.001 0.000 0.274 217 V C -0.253 175.897 176.094 0.093 0.000 1.028 217 V CA -0.634 61.657 62.300 -0.015 0.000 0.851 217 V CB 0.782 32.463 31.823 -0.237 0.000 1.000 217 V HN 0.500 nan 8.190 nan 0.000 0.456 218 I N 4.423 125.074 120.570 0.135 0.000 2.287 218 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 218 I C 0.305 176.555 176.117 0.221 0.000 1.069 218 I CA -0.401 60.988 61.300 0.148 0.000 1.237 218 I CB 0.406 38.462 38.000 0.095 0.000 1.418 218 I HN 0.558 nan 8.210 nan 0.000 0.481 219 N N 5.423 124.269 118.700 0.245 0.000 2.408 219 N HA 0.041 4.780 4.740 -0.001 0.000 0.257 219 N C -0.035 175.628 175.510 0.256 0.000 1.064 219 N CA -0.110 53.150 53.050 0.351 0.000 0.952 219 N CB 0.725 39.423 38.487 0.352 0.000 1.093 219 N HN 0.510 nan 8.380 nan 0.000 0.490 220 Q N 3.333 123.295 119.800 0.269 0.000 2.324 220 Q HA 0.365 4.705 4.340 -0.001 0.000 0.257 220 Q C -0.465 175.655 176.000 0.199 0.000 1.080 220 Q CA -0.720 55.203 55.803 0.201 0.000 0.907 220 Q CB 0.344 29.202 28.738 0.200 0.000 1.274 220 Q HN 0.718 nan 8.270 nan 0.000 0.434 221 A N 3.526 126.450 122.820 0.172 0.000 2.346 221 A HA 0.697 5.016 4.320 -0.001 0.000 0.252 221 A C 0.671 178.344 177.584 0.149 0.000 1.089 221 A CA 0.560 52.689 52.037 0.153 0.000 0.797 221 A CB -0.025 19.057 19.000 0.137 0.000 1.047 221 A HN 1.214 nan 8.150 nan 0.000 0.494 222 G N -0.289 108.587 108.800 0.125 0.000 2.685 222 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.387 222 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.387 222 G C -0.203 174.767 174.900 0.116 0.000 1.324 222 G CA 0.114 45.284 45.100 0.116 0.000 0.878 222 G HN 0.788 nan 8.290 nan 0.000 0.527 223 E N -0.259 120.003 120.200 0.103 0.000 2.603 223 E HA 0.267 4.616 4.350 -0.001 0.000 0.211 223 E C 1.013 177.679 176.600 0.110 0.000 0.995 223 E CA 0.326 56.783 56.400 0.095 0.000 0.990 223 E CB 0.755 30.493 29.700 0.063 0.000 1.036 223 E HN 0.421 nan 8.360 nan 0.000 0.475 224 S N 1.245 117.030 115.700 0.141 0.000 2.617 224 S HA 0.230 4.699 4.470 -0.001 0.000 0.259 224 S C 0.705 175.457 174.600 0.253 0.000 1.301 224 S CA -0.437 57.855 58.200 0.152 0.000 0.984 224 S CB 0.529 63.813 63.200 0.141 0.000 0.954 224 S HN 0.109 nan 8.310 nan 0.000 0.572 225 M N 1.548 121.326 119.600 0.298 0.000 2.252 225 M HA 0.208 4.688 4.480 -0.001 0.000 0.333 225 M C -0.128 176.451 176.300 0.465 0.000 1.111 225 M CA -0.412 55.104 55.300 0.361 0.000 1.140 225 M CB -0.639 32.176 32.600 0.358 0.000 1.538 225 M HN 0.556 nan 8.290 nan 0.000 0.448 226 F N 3.542 123.614 119.950 0.203 0.000 2.572 226 F HA 0.014 4.540 4.527 -0.001 0.000 0.370 226 F C 0.764 176.600 175.800 0.060 0.000 1.103 226 F CA 0.433 58.508 58.000 0.126 0.000 1.286 226 F CB 0.146 39.204 39.000 0.096 0.000 1.105 226 F HN 0.509 nan 8.300 nan 0.000 0.583 227 N N 5.705 124.054 118.700 -0.585 0.000 2.804 227 N HA 0.133 4.872 4.740 -0.001 0.000 0.251 227 N C 1.022 176.081 175.510 -0.752 0.000 1.250 227 N CA -0.312 52.339 53.050 -0.664 0.000 0.820 227 N CB 0.236 38.098 38.487 -1.042 0.000 1.156 227 N HN 0.861 nan 8.380 nan 0.000 0.512 228 R N 2.064 122.180 120.500 -0.640 0.000 2.112 228 R HA -0.191 4.148 4.340 -0.001 0.000 0.242 228 R C 1.520 177.645 176.300 -0.291 0.000 1.137 228 R CA 2.366 58.206 56.100 -0.433 0.000 0.944 228 R CB -0.146 30.090 30.300 -0.107 0.000 0.857 228 R HN 0.425 nan 8.270 nan 0.000 0.435 229 A N 0.706 123.361 122.820 -0.275 0.000 1.933 229 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 229 A C 2.117 179.635 177.584 -0.109 0.000 1.175 229 A CA 1.657 53.583 52.037 -0.184 0.000 0.628 229 A CB -0.473 18.390 19.000 -0.227 0.000 0.814 229 A HN 0.460 nan 8.150 nan 0.000 0.444 230 K N -0.314 119.945 120.400 -0.236 0.000 2.097 230 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 230 K C 1.802 178.292 176.600 -0.183 0.000 1.050 230 K CA 1.120 57.280 56.287 -0.212 0.000 0.938 230 K CB -0.281 32.014 32.500 -0.342 0.000 0.718 230 K HN 0.483 nan 8.250 nan 0.000 0.442 231 L N 0.898 121.985 121.223 -0.226 0.000 2.083 231 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 231 L C 2.266 179.111 176.870 -0.041 0.000 1.083 231 L CA 0.933 55.678 54.840 -0.158 0.000 0.752 231 L CB -0.383 41.565 42.059 -0.185 0.000 0.899 231 L HN 0.209 nan 8.230 nan 0.000 0.433 232 L N -0.485 120.755 121.223 0.028 0.000 2.083 232 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 232 L C 2.357 179.316 176.870 0.149 0.000 1.083 232 L CA 0.925 55.880 54.840 0.192 0.000 0.752 232 L CB -0.671 41.534 42.059 0.243 0.000 0.899 232 L HN 0.342 nan 8.230 nan 0.000 0.433 233 N N -0.057 118.685 118.700 0.071 0.000 2.084 233 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 233 N C 1.930 177.448 175.510 0.014 0.000 1.030 233 N CA 1.148 54.233 53.050 0.059 0.000 0.849 233 N CB -0.489 38.017 38.487 0.031 0.000 1.012 233 N HN 0.059 nan 8.380 nan 0.000 0.423 234 V N 0.839 120.664 119.914 -0.149 0.000 2.287 234 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 234 V C 2.372 178.364 176.094 -0.171 0.000 1.053 234 V CA 2.119 64.188 62.300 -0.384 0.000 1.027 234 V CB -1.235 30.233 31.823 -0.593 0.000 0.646 234 V HN 0.381 nan 8.190 nan 0.000 0.447 235 G N -1.107 107.658 108.800 -0.058 0.000 2.422 235 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 235 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 235 G C 1.535 176.387 174.900 -0.080 0.000 1.146 235 G CA 0.977 46.058 45.100 -0.031 0.000 0.769 235 G HN 0.518 nan 8.290 nan 0.000 0.547 236 F N 1.542 121.355 119.950 -0.228 0.000 2.075 236 F HA 0.020 4.546 4.527 -0.001 0.000 0.297 236 F C 2.613 178.239 175.800 -0.291 0.000 1.113 236 F CA 1.779 59.478 58.000 -0.501 0.000 1.218 236 F CB -0.012 38.444 39.000 -0.907 0.000 0.984 236 F HN -0.086 nan 8.300 nan 0.000 0.472 237 K N 0.406 120.763 120.400 -0.072 0.000 2.002 237 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 237 K C 2.003 178.549 176.600 -0.090 0.000 1.048 237 K CA 1.645 57.889 56.287 -0.071 0.000 0.930 237 K CB -0.573 32.033 32.500 0.177 0.000 0.714 237 K HN 0.352 nan 8.250 nan 0.000 0.438 238 E N 0.549 120.717 120.200 -0.053 0.000 2.110 238 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 238 E C 2.005 178.517 176.600 -0.146 0.000 0.988 238 E CA 1.001 57.381 56.400 -0.033 0.000 0.804 238 E CB -0.229 29.476 29.700 0.007 0.000 0.745 238 E HN 0.267 nan 8.360 nan 0.000 0.458 239 A N 1.473 124.059 122.820 -0.390 0.000 1.883 239 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 239 A C 2.364 179.956 177.584 0.014 0.000 1.186 239 A CA 1.185 52.862 52.037 -0.600 0.000 0.624 239 A CB -0.831 17.712 19.000 -0.762 0.000 0.822 239 A HN 0.209 nan 8.150 nan 0.000 0.444 240 L N -0.898 120.308 121.223 -0.027 0.000 2.349 240 L HA -0.176 4.163 4.340 -0.001 0.000 0.220 240 L C 2.153 179.045 176.870 0.036 0.000 1.130 240 L CA 1.276 56.131 54.840 0.026 0.000 0.791 240 L CB -0.320 41.633 42.059 -0.178 0.000 0.918 240 L HN 0.403 nan 8.230 nan 0.000 0.444 241 K N -0.652 119.772 120.400 0.040 0.000 2.432 241 K HA -0.079 4.240 4.320 -0.001 0.000 0.196 241 K C 0.988 177.648 176.600 0.099 0.000 1.038 241 K CA 0.552 56.873 56.287 0.057 0.000 0.986 241 K CB 0.129 32.666 32.500 0.062 0.000 0.782 241 K HN 0.200 nan 8.250 nan 0.000 0.485 242 D N -1.073 119.428 120.400 0.169 0.000 2.262 242 D HA 0.034 4.673 4.640 -0.001 0.000 0.212 242 D C -0.477 175.945 176.300 0.203 0.000 0.964 242 D CA 0.867 55.002 54.000 0.227 0.000 0.875 242 D CB 0.393 41.446 40.800 0.423 0.000 0.996 242 D HN -0.020 nan 8.370 nan 0.000 0.497 243 Y N 0.035 120.279 120.300 -0.092 0.000 2.677 243 Y HA 0.138 4.687 4.550 -0.001 0.000 0.334 243 Y C -1.449 174.242 175.900 -0.348 0.000 1.196 243 Y CA -1.444 56.455 58.100 -0.335 0.000 1.059 243 Y CB 1.115 39.153 38.460 -0.703 0.000 1.315 243 Y HN -0.186 nan 8.280 nan 0.000 0.455 244 D N 2.017 121.970 120.400 -0.744 0.000 2.801 244 D HA 0.068 4.707 4.640 -0.001 0.000 0.232 244 D C -0.634 175.400 176.300 -0.443 0.000 1.128 244 D CA 0.051 53.758 54.000 -0.488 0.000 1.003 244 D CB -1.181 39.355 40.800 -0.441 0.000 1.110 244 D HN 0.341 nan 8.370 nan 0.000 0.477 245 Y N 1.431 121.636 120.300 -0.159 0.000 2.578 245 Y HA -0.038 4.511 4.550 -0.001 0.000 0.339 245 Y C 1.938 177.732 175.900 -0.177 0.000 1.231 245 Y CA -0.045 57.945 58.100 -0.183 0.000 1.461 245 Y CB 0.522 38.750 38.460 -0.387 0.000 1.323 245 Y HN 0.239 nan 8.280 nan 0.000 0.590 246 N N 0.387 119.091 118.700 0.006 0.000 2.171 246 N HA 0.071 4.811 4.740 -0.001 0.000 0.212 246 N C -0.843 174.716 175.510 0.081 0.000 1.184 246 N CA -0.084 53.013 53.050 0.077 0.000 0.888 246 N CB 0.295 38.818 38.487 0.061 0.000 1.038 246 N HN 0.406 nan 8.380 nan 0.000 0.517 247 c N 0.508 119.026 118.600 -0.136 0.000 2.698 247 c HA 0.768 5.338 4.570 -0.001 0.000 0.309 247 c C -1.896 171.869 174.090 -0.542 0.000 1.186 247 c CA -0.874 55.391 56.329 -0.106 0.000 1.474 247 c CB -0.117 42.395 42.510 0.003 0.000 2.020 247 c HN 0.211 nan 8.230 nan 0.000 0.474 248 F N 4.450 124.347 119.950 -0.089 0.000 2.507 248 F HA 0.577 5.103 4.527 -0.001 0.000 0.328 248 F C 0.028 175.475 175.800 -0.588 0.000 1.136 248 F CA -0.689 57.063 58.000 -0.414 0.000 0.930 248 F CB 1.986 40.626 39.000 -0.599 0.000 1.166 248 F HN 0.326 nan 8.300 nan 0.000 0.436 249 V N 4.373 124.044 119.914 -0.405 0.000 2.370 249 V HA 0.359 4.478 4.120 -0.001 0.000 0.283 249 V C -0.594 175.281 176.094 -0.364 0.000 1.023 249 V CA -0.829 61.297 62.300 -0.289 0.000 0.857 249 V CB 1.100 32.861 31.823 -0.103 0.000 0.985 249 V HN 0.479 nan 8.190 nan 0.000 0.443 250 F N 3.231 123.253 119.950 0.120 0.000 2.385 250 F HA 0.598 5.125 4.527 -0.001 0.000 0.360 250 F C 0.574 176.401 175.800 0.046 0.000 1.122 250 F CA -0.114 57.956 58.000 0.117 0.000 1.090 250 F CB 1.740 40.853 39.000 0.188 0.000 1.150 250 F HN 0.439 nan 8.300 nan 0.000 0.472 251 S N 2.670 118.487 115.700 0.196 0.000 2.557 251 S HA 0.374 4.844 4.470 -0.001 0.000 0.291 251 S C -0.974 173.697 174.600 0.119 0.000 1.116 251 S CA -0.991 57.308 58.200 0.165 0.000 0.992 251 S CB 0.752 64.117 63.200 0.276 0.000 1.028 251 S HN 0.475 nan 8.310 nan 0.000 0.484 252 D N 2.661 123.150 120.400 0.148 0.000 2.382 252 D HA 0.048 4.688 4.640 -0.001 0.000 0.240 252 D C 1.232 177.588 176.300 0.093 0.000 1.146 252 D CA -0.138 53.944 54.000 0.135 0.000 0.897 252 D CB 1.354 42.255 40.800 0.168 0.000 1.197 252 D HN 0.310 nan 8.370 nan 0.000 0.432 253 V N 1.274 121.212 119.914 0.040 0.000 3.380 253 V HA -0.154 3.965 4.120 -0.001 0.000 0.268 253 V C 0.631 176.822 176.094 0.160 0.000 1.168 253 V CA 1.313 63.600 62.300 -0.022 0.000 1.156 253 V CB -0.379 31.488 31.823 0.074 0.000 0.785 253 V HN 0.487 nan 8.190 nan 0.000 0.487 254 D N -0.976 119.484 120.400 0.099 0.000 2.424 254 D HA 0.161 4.800 4.640 -0.001 0.000 0.220 254 D C 0.086 176.408 176.300 0.037 0.000 1.150 254 D CA -0.043 53.922 54.000 -0.057 0.000 0.831 254 D CB -0.166 40.508 40.800 -0.210 0.000 0.981 254 D HN 0.390 nan 8.370 nan 0.000 0.500 255 L N 1.003 122.357 121.223 0.219 0.000 2.325 255 L HA 0.449 4.788 4.340 -0.001 0.000 0.281 255 L C -0.795 176.237 176.870 0.270 0.000 1.004 255 L CA -0.890 54.081 54.840 0.218 0.000 0.823 255 L CB 1.890 44.083 42.059 0.223 0.000 1.236 255 L HN -0.071 nan 8.230 nan 0.000 0.415 256 I N 4.959 125.633 120.570 0.173 0.000 2.465 256 I HA 0.440 4.610 4.170 -0.001 0.000 0.291 256 I C -2.269 173.859 176.117 0.019 0.000 1.014 256 I CA -2.405 58.924 61.300 0.048 0.000 1.093 256 I CB 1.951 39.956 38.000 0.008 0.000 1.267 256 I HN 0.295 nan 8.210 nan 0.000 0.431 257 P HA 0.340 nan 4.420 nan 0.000 0.278 257 P C -0.066 177.187 177.300 -0.078 0.000 1.238 257 P CA -0.445 62.660 63.100 0.007 0.000 0.794 257 P CB 1.385 33.114 31.700 0.048 0.000 0.955 258 M N 0.443 120.018 119.600 -0.042 0.000 2.428 258 M HA 0.136 4.615 4.480 -0.001 0.000 0.239 258 M C 0.640 176.896 176.300 -0.072 0.000 1.121 258 M CA 0.446 55.694 55.300 -0.086 0.000 1.019 258 M CB 0.038 32.593 32.600 -0.076 0.000 1.485 258 M HN 0.311 nan 8.290 nan 0.000 0.484 259 N N 0.881 119.560 118.700 -0.035 0.000 2.454 259 N HA 0.053 4.792 4.740 -0.001 0.000 0.291 259 N C -0.775 174.739 175.510 0.006 0.000 1.079 259 N CA -0.100 52.951 53.050 0.003 0.000 0.893 259 N CB 1.378 39.887 38.487 0.036 0.000 1.512 259 N HN 0.064 nan 8.380 nan 0.000 0.497 260 D N 1.767 122.143 120.400 -0.040 0.000 2.392 260 D HA -0.092 4.548 4.640 -0.001 0.000 0.228 260 D C 0.573 176.806 176.300 -0.111 0.000 1.003 260 D CA 0.946 54.880 54.000 -0.111 0.000 0.917 260 D CB -0.179 40.520 40.800 -0.170 0.000 0.890 260 D HN 0.576 nan 8.370 nan 0.000 0.532 261 H N -0.666 118.399 119.070 -0.009 0.000 2.548 261 H HA 0.122 4.677 4.556 -0.001 0.000 0.268 261 H C 0.339 175.697 175.328 0.050 0.000 0.975 261 H CA 0.341 56.401 56.048 0.019 0.000 1.195 261 H CB -0.035 29.734 29.762 0.011 0.000 1.397 261 H HN -0.005 nan 8.280 nan 0.000 0.572 262 N N 1.634 120.424 118.700 0.150 0.000 2.508 262 N HA -0.031 4.708 4.740 -0.001 0.000 0.253 262 N C -0.884 174.757 175.510 0.217 0.000 1.145 262 N CA 0.004 53.143 53.050 0.149 0.000 0.973 262 N CB -0.018 38.546 38.487 0.128 0.000 1.305 262 N HN 0.065 nan 8.380 nan 0.000 0.506 263 T N 3.770 118.457 114.554 0.222 0.000 2.853 263 T HA -0.001 4.348 4.350 -0.001 0.000 0.298 263 T C 0.304 175.184 174.700 0.300 0.000 0.978 263 T CA 0.184 62.422 62.100 0.230 0.000 1.152 263 T CB 0.113 69.085 68.868 0.172 0.000 0.914 263 T HN 0.240 nan 8.240 nan 0.000 0.539 264 Y N 4.966 125.255 120.300 -0.019 0.000 2.724 264 Y HA 0.294 4.843 4.550 -0.002 0.000 0.354 264 Y C 1.031 176.908 175.900 -0.039 0.000 1.270 264 Y CA -0.822 57.266 58.100 -0.021 0.000 1.902 264 Y CB -0.912 37.503 38.460 -0.075 0.000 1.981 264 Y HN 0.621 nan 8.280 nan 0.000 0.428 265 R N -1.840 118.686 120.500 0.044 0.000 2.762 265 R HA 0.713 5.052 4.340 -0.001 0.000 0.271 265 R C -1.549 174.732 176.300 -0.033 0.000 1.038 265 R CA -0.767 55.277 56.100 -0.093 0.000 0.906 265 R CB 0.051 30.100 30.300 -0.419 0.000 1.259 265 R HN 0.077 nan 8.270 nan 0.000 0.457 266 c N 0.462 119.000 118.600 -0.103 0.000 2.459 266 c HA 0.724 5.293 4.570 -0.001 0.000 0.374 266 c C -0.445 173.525 174.090 -0.199 0.000 1.241 266 c CA -0.072 56.282 56.329 0.041 0.000 2.352 266 c CB -0.488 42.089 42.510 0.110 0.000 2.490 266 c HN 0.527 nan 8.230 nan 0.000 0.583 267 F N -0.116 119.887 119.950 0.090 0.000 2.691 267 F HA 0.371 4.897 4.527 -0.001 0.000 0.334 267 F C 1.553 177.411 175.800 0.097 0.000 1.107 267 F CA -0.464 57.587 58.000 0.086 0.000 0.991 267 F CB 0.852 39.896 39.000 0.073 0.000 1.400 267 F HN 0.578 nan 8.300 nan 0.000 0.503 268 S N -0.787 115.083 115.700 0.284 0.000 2.419 268 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 268 S C 0.354 175.053 174.600 0.164 0.000 1.019 268 S CA 0.920 59.228 58.200 0.180 0.000 0.982 268 S CB -0.249 63.038 63.200 0.145 0.000 0.789 268 S HN 0.522 nan 8.310 nan 0.000 0.490 269 Q N 0.965 120.881 119.800 0.193 0.000 2.413 269 Q HA 0.559 4.898 4.340 -0.001 0.000 0.276 269 Q C -3.069 173.048 176.000 0.194 0.000 1.099 269 Q CA -2.633 53.255 55.803 0.142 0.000 0.814 269 Q CB 1.330 30.121 28.738 0.087 0.000 1.379 269 Q HN 0.053 nan 8.270 nan 0.000 0.436 270 P HA -0.032 nan 4.420 nan 0.000 0.263 270 P C -0.501 177.001 177.300 0.337 0.000 1.175 270 P CA 0.317 63.583 63.100 0.277 0.000 0.761 270 P CB 0.453 32.242 31.700 0.149 0.000 0.794 271 R N 2.701 123.431 120.500 0.383 0.000 2.338 271 R HA 0.274 4.614 4.340 -0.001 0.000 0.317 271 R C -0.650 175.753 176.300 0.172 0.000 0.968 271 R CA -0.379 55.857 56.100 0.227 0.000 0.849 271 R CB 0.179 30.598 30.300 0.200 0.000 1.128 271 R HN 0.530 nan 8.270 nan 0.000 0.448 272 H N 5.724 124.793 119.070 -0.001 0.000 2.556 272 H HA 0.242 4.797 4.556 -0.002 0.000 0.310 272 H C 0.345 175.565 175.328 -0.180 0.000 1.057 272 H CA -0.314 55.608 56.048 -0.209 0.000 1.264 272 H CB 0.973 30.682 29.762 -0.089 0.000 1.404 272 H HN 0.683 nan 8.280 nan 0.000 0.462 273 I N 2.957 123.229 120.570 -0.497 0.000 2.628 273 I HA -0.130 4.039 4.170 -0.001 0.000 0.255 273 I C 1.263 177.140 176.117 -0.401 0.000 1.119 273 I CA 0.433 61.489 61.300 -0.405 0.000 1.448 273 I CB 0.138 37.901 38.000 -0.394 0.000 1.133 273 I HN 0.481 nan 8.210 nan 0.000 0.438 274 S N 0.884 116.294 115.700 -0.483 0.000 4.120 274 S HA 0.215 4.684 4.470 -0.001 0.000 0.196 274 S C 0.988 175.475 174.600 -0.188 0.000 1.447 274 S CA -0.482 57.602 58.200 -0.193 0.000 0.939 274 S CB 0.027 63.226 63.200 -0.002 0.000 1.496 274 S HN 0.062 nan 8.310 nan 0.000 0.460 275 V N 0.909 120.704 119.914 -0.198 0.000 2.488 275 V HA 0.136 4.255 4.120 -0.001 0.000 0.246 275 V C 1.604 177.783 176.094 0.142 0.000 1.046 275 V CA 1.550 63.835 62.300 -0.025 0.000 1.053 275 V CB -0.580 31.217 31.823 -0.044 0.000 0.679 275 V HN 0.892 nan 8.190 nan 0.000 0.458 276 A N 0.189 123.107 122.820 0.164 0.000 3.105 276 A HA 0.639 4.958 4.320 -0.001 0.000 0.336 276 A C -0.144 177.629 177.584 0.316 0.000 1.042 276 A CA -0.414 51.774 52.037 0.251 0.000 0.851 276 A CB -0.075 19.078 19.000 0.255 0.000 1.068 276 A HN 0.347 nan 8.150 nan 0.000 0.477 277 M N 1.476 121.229 119.600 0.255 0.000 2.238 277 M HA 0.117 4.596 4.480 -0.001 0.000 0.347 277 M C 1.241 177.384 176.300 -0.262 0.000 1.173 277 M CA -0.357 55.003 55.300 0.099 0.000 1.147 277 M CB 0.739 33.425 32.600 0.143 0.000 1.547 277 M HN 0.708 nan 8.290 nan 0.000 0.455 278 D N 2.148 122.225 120.400 -0.539 0.000 2.158 278 D HA -0.244 4.395 4.640 -0.001 0.000 0.197 278 D C 1.495 177.401 176.300 -0.658 0.000 0.995 278 D CA 1.615 54.936 54.000 -1.132 0.000 0.846 278 D CB -0.413 39.969 40.800 -0.696 0.000 0.941 278 D HN 0.669 nan 8.370 nan 0.000 0.456 279 K N -0.285 119.800 120.400 -0.525 0.000 2.211 279 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 279 K C 0.747 176.969 176.600 -0.629 0.000 1.047 279 K CA 0.807 56.727 56.287 -0.612 0.000 0.935 279 K CB -0.262 31.743 32.500 -0.826 0.000 0.728 279 K HN 0.232 nan 8.250 nan 0.000 0.452 280 F N 0.107 119.940 119.950 -0.194 0.000 2.750 280 F HA 0.274 4.800 4.527 -0.002 0.000 0.297 280 F C 0.924 176.638 175.800 -0.143 0.000 1.138 280 F CA -0.154 57.762 58.000 -0.141 0.000 1.346 280 F CB 1.150 40.083 39.000 -0.112 0.000 0.965 280 F HN 0.150 nan 8.300 nan 0.000 0.514 281 G N 0.132 108.859 108.800 -0.123 0.000 2.249 281 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.273 281 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.273 281 G C 0.347 175.256 174.900 0.015 0.000 1.036 281 G CA 0.040 45.082 45.100 -0.096 0.000 0.824 281 G HN 0.540 nan 8.290 nan 0.000 0.504 282 F N -1.630 118.365 119.950 0.076 0.000 3.090 282 F HA -0.204 4.322 4.527 -0.001 0.000 0.282 282 F C 0.992 176.833 175.800 0.068 0.000 0.923 282 F CA 1.266 59.304 58.000 0.064 0.000 0.977 282 F CB -1.630 37.388 39.000 0.029 0.000 0.954 282 F HN 0.771 nan 8.300 nan 0.000 0.695 283 S N -0.209 115.614 115.700 0.206 0.000 2.618 283 S HA 0.717 5.187 4.470 -0.001 0.000 0.277 283 S C -0.923 173.739 174.600 0.103 0.000 1.138 283 S CA -0.969 57.314 58.200 0.138 0.000 0.844 283 S CB 1.397 64.656 63.200 0.098 0.000 1.127 283 S HN 0.182 nan 8.310 nan 0.000 0.474 284 L N 4.361 125.615 121.223 0.051 0.000 2.410 284 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 284 L C -1.175 175.588 176.870 -0.178 0.000 1.152 284 L CA -1.352 53.478 54.840 -0.017 0.000 0.855 284 L CB 0.532 42.601 42.059 0.017 0.000 1.129 284 L HN 0.580 nan 8.230 nan 0.000 0.463 285 P HA -0.107 nan 4.420 nan 0.000 0.219 285 P C -1.020 176.199 177.300 -0.135 0.000 1.150 285 P CA 1.252 64.027 63.100 -0.541 0.000 0.814 285 P CB 0.061 30.965 31.700 -1.327 0.000 0.787 286 Y N -4.745 115.389 120.300 -0.277 0.000 2.565 286 Y HA 0.375 4.924 4.550 -0.001 0.000 0.330 286 Y C 0.845 176.683 175.900 -0.103 0.000 1.150 286 Y CA -1.248 56.752 58.100 -0.167 0.000 1.055 286 Y CB 0.178 38.528 38.460 -0.183 0.000 1.337 286 Y HN -0.272 nan 8.280 nan 0.000 0.457 287 V N -0.946 118.957 119.914 -0.017 0.000 2.913 287 V HA -0.142 3.977 4.120 -0.001 0.000 0.260 287 V C 0.816 176.809 176.094 -0.169 0.000 1.098 287 V CA 1.734 63.996 62.300 -0.063 0.000 1.121 287 V CB -0.697 31.130 31.823 0.008 0.000 0.714 287 V HN 0.887 nan 8.190 nan 0.000 0.487 288 Q N -0.596 119.056 119.800 -0.247 0.000 2.322 288 Q HA 0.241 4.580 4.340 -0.001 0.000 0.203 288 Q C 0.161 175.677 176.000 -0.808 0.000 0.923 288 Q CA -0.097 55.212 55.803 -0.822 0.000 0.949 288 Q CB -0.213 28.154 28.738 -0.619 0.000 1.039 288 Q HN 0.795 nan 8.270 nan 0.000 0.496 289 Y N -0.016 119.701 120.300 -0.971 0.000 2.393 289 Y HA 0.202 4.752 4.550 -0.001 0.000 0.338 289 Y C -0.312 175.162 175.900 -0.710 0.000 1.029 289 Y CA -1.179 56.309 58.100 -1.021 0.000 1.239 289 Y CB 0.240 37.891 38.460 -1.348 0.000 1.170 289 Y HN 0.109 nan 8.280 nan 0.000 0.515 290 F N 4.797 124.127 119.950 -1.032 0.000 2.791 290 F HA 0.502 5.028 4.527 -0.002 0.000 0.316 290 F C 0.616 175.943 175.800 -0.790 0.000 1.134 290 F CA -0.535 56.897 58.000 -0.947 0.000 1.222 290 F CB 0.006 38.791 39.000 -0.359 0.000 1.034 290 F HN 0.609 nan 8.300 nan 0.000 0.516 291 G N -0.581 107.478 108.800 -1.235 0.000 2.535 291 G HA2 0.475 4.435 3.960 -0.001 0.000 0.303 291 G HA3 0.475 4.435 3.960 -0.001 0.000 0.303 291 G C 0.730 175.434 174.900 -0.328 0.000 1.237 291 G CA 0.090 44.832 45.100 -0.597 0.000 0.986 291 G HN 0.772 nan 8.290 nan 0.000 0.494 292 G N -1.809 106.987 108.800 -0.006 0.000 4.951 292 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.295 292 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.295 292 G C -0.061 174.862 174.900 0.039 0.000 1.540 292 G CA 0.603 45.770 45.100 0.112 0.000 1.044 292 G HN 1.712 nan 8.290 nan 0.000 0.731 293 V N 1.734 121.615 119.914 -0.054 0.000 2.623 293 V HA 0.746 4.865 4.120 -0.001 0.000 0.304 293 V C 0.057 176.012 176.094 -0.231 0.000 1.054 293 V CA 0.271 62.514 62.300 -0.095 0.000 0.882 293 V CB 1.579 33.341 31.823 -0.102 0.000 1.002 293 V HN 1.708 nan 8.190 nan 0.000 0.424 294 S N 3.042 118.633 115.700 -0.181 0.000 2.607 294 S HA 0.995 5.464 4.470 -0.001 0.000 0.273 294 S C -0.751 173.872 174.600 0.039 0.000 1.148 294 S CA -0.368 57.683 58.200 -0.249 0.000 0.833 294 S CB 2.408 65.157 63.200 -0.752 0.000 1.130 294 S HN 1.610 nan 8.310 nan 0.000 0.470 295 A N 0.544 123.451 122.820 0.145 0.000 2.449 295 A HA 0.865 5.184 4.320 -0.001 0.000 0.302 295 A C -1.755 176.083 177.584 0.424 0.000 1.048 295 A CA -0.645 51.534 52.037 0.236 0.000 0.708 295 A CB 1.173 20.243 19.000 0.117 0.000 1.274 295 A HN 0.765 nan 8.150 nan 0.000 0.410 296 L N 1.136 122.646 121.223 0.478 0.000 2.422 296 L HA 0.562 4.901 4.340 -0.001 0.000 0.264 296 L C 0.691 177.827 176.870 0.443 0.000 0.984 296 L CA -0.105 55.043 54.840 0.513 0.000 0.819 296 L CB 2.268 44.743 42.059 0.693 0.000 1.330 296 L HN 0.875 nan 8.230 nan 0.000 0.410 297 S N 1.018 116.936 115.700 0.364 0.000 2.593 297 S HA 0.223 4.692 4.470 -0.001 0.000 0.269 297 S C 1.092 175.958 174.600 0.442 0.000 1.334 297 S CA -0.323 58.081 58.200 0.341 0.000 1.015 297 S CB 0.892 64.239 63.200 0.244 0.000 0.912 297 S HN 0.705 nan 8.310 nan 0.000 0.541 298 K N 0.267 120.968 120.400 0.502 0.000 2.044 298 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 298 K C 2.077 178.900 176.600 0.372 0.000 1.049 298 K CA 1.694 58.320 56.287 0.565 0.000 0.927 298 K CB -0.208 32.604 32.500 0.521 0.000 0.713 298 K HN 0.578 nan 8.250 nan 0.000 0.443 299 Q N 0.599 120.559 119.800 0.267 0.000 2.079 299 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 299 Q C 2.097 178.188 176.000 0.152 0.000 0.974 299 Q CA 1.542 57.454 55.803 0.182 0.000 0.840 299 Q CB -0.243 28.578 28.738 0.137 0.000 0.898 299 Q HN 0.473 nan 8.270 nan 0.000 0.430 300 Q N -0.584 119.325 119.800 0.182 0.000 2.061 300 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 300 Q C 1.894 177.961 176.000 0.112 0.000 0.984 300 Q CA 1.400 57.291 55.803 0.147 0.000 0.846 300 Q CB -0.286 28.571 28.738 0.200 0.000 0.902 300 Q HN 0.280 nan 8.270 nan 0.000 0.421 301 F N 0.720 120.668 119.950 -0.004 0.000 2.095 301 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 301 F C 1.736 177.353 175.800 -0.305 0.000 1.104 301 F CA 1.027 58.895 58.000 -0.221 0.000 1.232 301 F CB -0.076 38.687 39.000 -0.394 0.000 0.987 301 F HN 0.046 nan 8.300 nan 0.000 0.475 302 L N 0.331 121.510 121.223 -0.074 0.000 2.141 302 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 302 L C 2.808 179.589 176.870 -0.149 0.000 1.094 302 L CA 1.991 56.758 54.840 -0.122 0.000 0.763 302 L CB -1.671 40.426 42.059 0.064 0.000 0.908 302 L HN 0.397 nan 8.230 nan 0.000 0.437 303 S N -0.455 115.191 115.700 -0.089 0.000 2.507 303 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 303 S C 1.463 175.992 174.600 -0.118 0.000 0.988 303 S CA 0.934 59.090 58.200 -0.073 0.000 0.944 303 S CB -0.656 62.529 63.200 -0.025 0.000 0.762 303 S HN 0.579 nan 8.310 nan 0.000 0.526 304 I N -2.121 118.323 120.570 -0.210 0.000 3.936 304 I HA 0.411 4.580 4.170 -0.001 0.000 0.330 304 I C 0.463 176.413 176.117 -0.278 0.000 1.509 304 I CA -0.348 60.828 61.300 -0.207 0.000 1.126 304 I CB -0.786 37.098 38.000 -0.194 0.000 1.115 304 I HN 0.314 nan 8.210 nan 0.000 0.424 305 N N 2.203 120.715 118.700 -0.313 0.000 2.735 305 N HA -0.188 4.551 4.740 -0.001 0.000 0.248 305 N C 0.838 176.043 175.510 -0.509 0.000 1.083 305 N CA 0.377 53.241 53.050 -0.309 0.000 0.703 305 N CB -0.945 37.437 38.487 -0.175 0.000 1.005 305 N HN 0.968 nan 8.380 nan 0.000 0.550 306 G N -0.636 107.563 108.800 -1.002 0.000 2.575 306 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.267 306 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.267 306 G C -0.330 174.028 174.900 -0.903 0.000 1.264 306 G CA 0.372 44.408 45.100 -1.773 0.000 0.935 306 G HN 0.287 nan 8.290 nan 0.000 0.568 307 F N 2.576 122.202 119.950 -0.539 0.000 2.450 307 F HA 0.628 5.154 4.527 -0.001 0.000 0.328 307 F C -1.265 174.411 175.800 -0.206 0.000 1.068 307 F CA -2.244 55.561 58.000 -0.325 0.000 1.007 307 F CB 0.964 39.795 39.000 -0.282 0.000 1.251 307 F HN 0.353 nan 8.300 nan 0.000 0.492 308 P HA 0.104 nan 4.420 nan 0.000 0.272 308 P C -0.469 176.858 177.300 0.046 0.000 1.223 308 P CA -0.027 63.121 63.100 0.080 0.000 0.784 308 P CB 1.129 32.955 31.700 0.210 0.000 0.923 309 N N 1.263 119.985 118.700 0.037 0.000 2.197 309 N HA 0.040 4.779 4.740 -0.001 0.000 0.201 309 N C 0.606 176.078 175.510 -0.063 0.000 1.148 309 N CA 0.237 53.260 53.050 -0.045 0.000 0.883 309 N CB -0.027 38.464 38.487 0.007 0.000 1.012 309 N HN 0.491 nan 8.380 nan 0.000 0.507 310 N N -0.091 118.641 118.700 0.053 0.000 2.314 310 N HA 0.040 4.779 4.740 -0.001 0.000 0.200 310 N C -0.803 174.694 175.510 -0.023 0.000 1.135 310 N CA -0.002 53.099 53.050 0.085 0.000 0.835 310 N CB 0.190 38.700 38.487 0.038 0.000 0.989 310 N HN 0.107 nan 8.380 nan 0.000 0.478 311 Y N 0.093 120.290 120.300 -0.172 0.000 2.385 311 Y HA 0.265 4.814 4.550 -0.002 0.000 0.341 311 Y C -0.730 175.003 175.900 -0.278 0.000 0.965 311 Y CA -0.844 57.173 58.100 -0.138 0.000 1.180 311 Y CB 0.237 38.594 38.460 -0.172 0.000 1.139 311 Y HN -0.008 nan 8.280 nan 0.000 0.502 312 W N 2.227 123.563 121.300 0.060 0.000 2.632 312 W HA 0.645 5.304 4.660 -0.002 0.000 0.328 312 W C 0.272 176.846 176.519 0.092 0.000 1.044 312 W CA -0.608 56.774 57.345 0.061 0.000 1.225 312 W CB 1.778 31.258 29.460 0.033 0.000 1.396 312 W HN 0.845 nan 8.180 nan 0.000 0.499 313 G N 1.607 110.606 108.800 0.332 0.000 2.746 313 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.685 313 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.685 313 G C -1.245 173.827 174.900 0.287 0.000 1.350 313 G CA -1.152 44.135 45.100 0.312 0.000 0.837 313 G HN 0.758 nan 8.290 nan 0.000 0.564 314 W N 1.248 122.640 121.300 0.154 0.000 2.181 314 W HA 0.518 5.178 4.660 -0.001 0.000 0.335 314 W C 0.865 177.435 176.519 0.085 0.000 1.310 314 W CA 2.027 59.450 57.345 0.129 0.000 1.226 314 W CB 0.631 30.160 29.460 0.115 0.000 1.155 314 W HN 2.407 nan 8.180 nan 0.000 0.565 315 G N 2.952 111.019 108.800 -1.223 0.000 2.719 315 G HA2 0.390 4.349 3.960 -0.001 0.000 0.686 315 G HA3 0.390 4.349 3.960 -0.001 0.000 0.686 315 G C 0.504 175.062 174.900 -0.570 0.000 1.201 315 G CA 0.065 44.396 45.100 -1.281 0.000 0.768 315 G HN 2.119 nan 8.290 nan 0.000 0.629 316 G N 0.687 109.179 108.800 -0.514 0.000 2.347 316 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.247 316 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.247 316 G C 1.441 176.024 174.900 -0.528 0.000 1.037 316 G CA 1.472 46.370 45.100 -0.337 0.000 0.622 316 G HN 2.258 nan 8.290 nan 0.000 0.521 317 E N 2.184 121.959 120.200 -0.708 0.000 2.153 317 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 317 E C 1.772 177.998 176.600 -0.624 0.000 0.988 317 E CA 2.071 57.867 56.400 -1.005 0.000 0.811 317 E CB -0.707 28.555 29.700 -0.730 0.000 0.746 317 E HN 0.605 nan 8.360 nan 0.000 0.466 318 D N 1.010 121.158 120.400 -0.420 0.000 2.224 318 D HA -0.158 4.481 4.640 -0.001 0.000 0.205 318 D C 1.210 177.416 176.300 -0.157 0.000 0.965 318 D CA 0.792 54.623 54.000 -0.283 0.000 0.852 318 D CB -0.379 40.290 40.800 -0.218 0.000 0.947 318 D HN 0.185 nan 8.370 nan 0.000 0.494 319 D N 0.868 121.175 120.400 -0.154 0.000 2.162 319 D HA -0.140 4.499 4.640 -0.001 0.000 0.203 319 D C 1.687 177.967 176.300 -0.033 0.000 0.967 319 D CA 0.714 54.691 54.000 -0.037 0.000 0.840 319 D CB -0.077 40.715 40.800 -0.014 0.000 0.972 319 D HN 0.297 nan 8.370 nan 0.000 0.482 320 D N 1.199 121.498 120.400 -0.169 0.000 2.117 320 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 320 D C 2.337 178.574 176.300 -0.106 0.000 0.987 320 D CA 0.543 54.475 54.000 -0.113 0.000 0.829 320 D CB 0.053 40.677 40.800 -0.294 0.000 0.961 320 D HN 0.176 nan 8.370 nan 0.000 0.460 321 I N 0.126 120.573 120.570 -0.204 0.000 2.208 321 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 321 I C 2.496 178.485 176.117 -0.213 0.000 1.097 321 I CA 1.005 62.184 61.300 -0.202 0.000 1.363 321 I CB -0.494 37.292 38.000 -0.356 0.000 1.051 321 I HN 0.102 nan 8.210 nan 0.000 0.413 322 Y N 2.422 122.537 120.300 -0.308 0.000 2.165 322 Y HA -0.326 4.223 4.550 -0.001 0.000 0.286 322 Y C 2.382 178.095 175.900 -0.312 0.000 1.155 322 Y CA 1.903 59.774 58.100 -0.382 0.000 1.164 322 Y CB -0.325 37.993 38.460 -0.236 0.000 0.978 322 Y HN 0.216 nan 8.280 nan 0.000 0.513 323 N N 0.402 119.035 118.700 -0.112 0.000 2.120 323 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 323 N C 1.862 177.215 175.510 -0.262 0.000 1.024 323 N CA 1.675 54.577 53.050 -0.247 0.000 0.852 323 N CB -0.454 38.032 38.487 -0.002 0.000 1.003 323 N HN 0.442 nan 8.380 nan 0.000 0.424 324 R N 0.655 121.110 120.500 -0.075 0.000 2.091 324 R HA -0.031 4.309 4.340 -0.001 0.000 0.238 324 R C 2.276 178.506 176.300 -0.116 0.000 1.136 324 R CA 0.898 57.001 56.100 0.006 0.000 0.959 324 R CB -0.551 29.730 30.300 -0.031 0.000 0.856 324 R HN 0.243 nan 8.270 nan 0.000 0.437 325 L N 0.161 121.213 121.223 -0.285 0.000 2.046 325 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 325 L C 2.758 179.429 176.870 -0.332 0.000 1.077 325 L CA 1.345 55.990 54.840 -0.325 0.000 0.747 325 L CB -0.700 41.059 42.059 -0.500 0.000 0.896 325 L HN 0.236 nan 8.230 nan 0.000 0.432 326 A N -0.070 122.451 122.820 -0.499 0.000 1.902 326 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 326 A C 2.106 179.512 177.584 -0.296 0.000 1.181 326 A CA 1.393 53.142 52.037 -0.480 0.000 0.623 326 A CB -0.912 17.678 19.000 -0.684 0.000 0.818 326 A HN 0.372 nan 8.150 nan 0.000 0.443 327 F N -0.800 119.058 119.950 -0.154 0.000 2.451 327 F HA -0.049 4.477 4.527 -0.002 0.000 0.299 327 F C 1.625 177.370 175.800 -0.092 0.000 1.101 327 F CA 0.310 58.249 58.000 -0.102 0.000 1.436 327 F CB 0.275 39.224 39.000 -0.085 0.000 1.074 327 F HN 0.026 nan 8.300 nan 0.000 0.553 328 R N 0.309 120.836 120.500 0.045 0.000 2.696 328 R HA 0.248 4.587 4.340 -0.001 0.000 0.355 328 R C 1.010 177.295 176.300 -0.025 0.000 1.138 328 R CA -0.054 56.048 56.100 0.004 0.000 1.059 328 R CB -0.367 29.919 30.300 -0.023 0.000 1.380 328 R HN 0.205 nan 8.270 nan 0.000 0.578 329 G N 1.258 110.037 108.800 -0.035 0.000 2.233 329 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.270 329 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.270 329 G C 0.194 175.055 174.900 -0.065 0.000 1.011 329 G CA 0.685 45.757 45.100 -0.047 0.000 0.762 329 G HN 0.279 nan 8.290 nan 0.000 0.511 330 M N 0.384 119.922 119.600 -0.104 0.000 2.598 330 M HA 0.575 5.054 4.480 -0.001 0.000 0.317 330 M C 0.786 176.992 176.300 -0.156 0.000 1.201 330 M CA -0.315 54.923 55.300 -0.102 0.000 0.971 330 M CB 1.999 34.542 32.600 -0.095 0.000 1.657 330 M HN 0.394 nan 8.290 nan 0.000 0.470 331 S N 0.524 116.159 115.700 -0.108 0.000 2.786 331 S HA 0.789 5.258 4.470 -0.001 0.000 0.307 331 S C -0.630 173.915 174.600 -0.091 0.000 1.121 331 S CA -0.898 57.233 58.200 -0.115 0.000 0.975 331 S CB 1.462 64.631 63.200 -0.052 0.000 1.220 331 S HN 0.466 nan 8.310 nan 0.000 0.550 332 V N 1.717 121.607 119.914 -0.039 0.000 2.398 332 V HA 0.629 4.748 4.120 -0.001 0.000 0.286 332 V C 0.192 176.330 176.094 0.073 0.000 1.026 332 V CA -0.546 61.785 62.300 0.052 0.000 0.868 332 V CB 1.218 33.120 31.823 0.131 0.000 0.982 332 V HN 0.963 nan 8.190 nan 0.000 0.443 333 S N 6.184 121.930 115.700 0.077 0.000 2.541 333 S HA 0.766 5.235 4.470 -0.001 0.000 0.283 333 S C -0.421 174.149 174.600 -0.051 0.000 1.196 333 S CA -0.645 57.545 58.200 -0.017 0.000 1.062 333 S CB 0.719 63.875 63.200 -0.074 0.000 1.009 333 S HN 0.756 nan 8.310 nan 0.000 0.502 334 R N 2.498 122.939 120.500 -0.099 0.000 2.707 334 R HA 0.521 4.860 4.340 -0.001 0.000 0.272 334 R C -2.698 173.516 176.300 -0.143 0.000 1.011 334 R CA -1.721 54.319 56.100 -0.101 0.000 0.893 334 R CB 1.827 32.132 30.300 0.008 0.000 1.233 334 R HN 0.540 nan 8.270 nan 0.000 0.464 335 P HA 0.055 nan 4.420 nan 0.000 0.276 335 P C -1.012 176.258 177.300 -0.049 0.000 1.252 335 P CA -0.572 62.469 63.100 -0.099 0.000 0.802 335 P CB 0.552 32.209 31.700 -0.071 0.000 1.035 336 N N -0.070 118.611 118.700 -0.031 0.000 2.453 336 N HA -0.002 4.737 4.740 -0.001 0.000 0.253 336 N C 1.053 176.557 175.510 -0.009 0.000 1.252 336 N CA -0.138 52.902 53.050 -0.017 0.000 0.917 336 N CB 0.682 39.158 38.487 -0.019 0.000 1.117 336 N HN 0.423 nan 8.380 nan 0.000 0.442 337 A N 1.812 124.636 122.820 0.006 0.000 2.032 337 A HA -0.113 4.206 4.320 -0.001 0.000 0.221 337 A C 2.175 179.763 177.584 0.007 0.000 1.165 337 A CA 1.332 53.384 52.037 0.026 0.000 0.645 337 A CB -0.650 18.376 19.000 0.042 0.000 0.807 337 A HN 0.543 nan 8.150 nan 0.000 0.453 338 V N 0.511 120.413 119.914 -0.020 0.000 2.323 338 V HA -0.221 3.898 4.120 -0.001 0.000 0.244 338 V C 2.392 178.453 176.094 -0.054 0.000 1.041 338 V CA 1.975 64.244 62.300 -0.052 0.000 1.025 338 V CB -0.576 31.211 31.823 -0.060 0.000 0.656 338 V HN 0.791 nan 8.190 nan 0.000 0.451 339 I N -1.329 119.219 120.570 -0.036 0.000 3.251 339 I HA 0.198 4.367 4.170 -0.001 0.000 0.277 339 I C 1.875 177.997 176.117 0.010 0.000 1.268 339 I CA 1.216 62.508 61.300 -0.013 0.000 1.449 339 I CB -0.616 37.387 38.000 0.005 0.000 1.083 339 I HN 0.191 nan 8.210 nan 0.000 0.464 340 G N 1.656 110.460 108.800 0.006 0.000 3.088 340 G HA2 0.092 4.051 3.960 -0.001 0.000 0.212 340 G HA3 0.092 4.051 3.960 -0.001 0.000 0.212 340 G C 0.480 175.414 174.900 0.058 0.000 1.173 340 G CA -0.427 44.684 45.100 0.018 0.000 0.779 340 G HN 0.302 nan 8.290 nan 0.000 0.540 341 K N 0.178 120.608 120.400 0.050 0.000 2.448 341 K HA 0.328 4.647 4.320 -0.001 0.000 0.278 341 K C -0.494 176.198 176.600 0.153 0.000 1.009 341 K CA -0.045 56.317 56.287 0.125 0.000 0.995 341 K CB 0.822 33.257 32.500 -0.107 0.000 0.917 341 K HN 0.092 nan 8.250 nan 0.000 0.481 342 C N 1.712 121.170 119.300 0.263 0.000 3.080 342 C HA 0.491 4.951 4.460 -0.001 0.000 0.307 342 C C -0.359 174.757 174.990 0.211 0.000 1.311 342 C CA -1.027 58.101 59.018 0.184 0.000 1.533 342 C CB 1.949 29.779 27.740 0.151 0.000 1.970 342 C HN 0.786 nan 8.230 nan 0.000 0.467 343 R N 1.321 121.913 120.500 0.153 0.000 2.562 343 R HA 0.616 4.955 4.340 -0.001 0.000 0.298 343 R C -0.968 175.423 176.300 0.152 0.000 0.961 343 R CA -0.498 55.697 56.100 0.157 0.000 0.881 343 R CB 1.929 32.335 30.300 0.177 0.000 1.159 343 R HN 0.733 nan 8.270 nan 0.000 0.450 344 M N 4.312 123.944 119.600 0.054 0.000 2.268 344 M HA 0.395 4.874 4.480 -0.001 0.000 0.344 344 M C -0.708 175.504 176.300 -0.147 0.000 1.106 344 M CA -0.662 54.614 55.300 -0.040 0.000 1.010 344 M CB 1.056 33.598 32.600 -0.096 0.000 1.649 344 M HN 0.551 nan 8.290 nan 0.000 0.443 345 I N 5.739 126.039 120.570 -0.450 0.000 2.517 345 I HA 0.098 4.267 4.170 -0.001 0.000 0.285 345 I C 0.358 176.295 176.117 -0.299 0.000 1.106 345 I CA -0.429 60.407 61.300 -0.773 0.000 1.402 345 I CB 0.018 37.293 38.000 -1.209 0.000 1.399 345 I HN 0.564 nan 8.210 nan 0.000 0.535 346 R N 5.553 125.939 120.500 -0.191 0.000 2.491 346 R HA 0.309 4.648 4.340 -0.001 0.000 0.283 346 R C -0.513 175.765 176.300 -0.037 0.000 1.072 346 R CA -0.298 55.697 56.100 -0.176 0.000 1.048 346 R CB 0.221 30.442 30.300 -0.132 0.000 0.983 346 R HN 0.729 nan 8.270 nan 0.000 0.450 347 H N -3.118 115.930 119.070 -0.035 0.000 3.046 347 H HA 0.385 4.941 4.556 -0.001 0.000 0.361 347 H C -0.730 174.576 175.328 -0.038 0.000 1.235 347 H CA -1.006 55.052 56.048 0.018 0.000 1.146 347 H CB 0.562 30.420 29.762 0.161 0.000 1.859 347 H HN 0.516 nan 8.280 nan 0.000 0.548 348 S N 1.564 117.305 115.700 0.068 0.000 2.579 348 S HA 0.170 4.639 4.470 -0.001 0.000 0.275 348 S C 0.521 175.142 174.600 0.035 0.000 1.345 348 S CA -1.024 57.175 58.200 -0.003 0.000 1.031 348 S CB 0.838 64.032 63.200 -0.010 0.000 0.892 348 S HN 0.710 nan 8.310 nan 0.000 0.529 349 R N 1.264 121.741 120.500 -0.038 0.000 2.570 349 R HA 0.134 4.473 4.340 -0.001 0.000 0.277 349 R C -0.463 175.824 176.300 -0.023 0.000 1.039 349 R CA -0.090 55.983 56.100 -0.045 0.000 1.065 349 R CB -0.061 30.174 30.300 -0.107 0.000 0.964 349 R HN 0.891 nan 8.270 nan 0.000 0.428 350 D N 1.960 122.345 120.400 -0.025 0.000 2.255 350 D HA 0.091 4.730 4.640 -0.001 0.000 0.249 350 D C 0.465 176.755 176.300 -0.017 0.000 1.078 350 D CA -0.167 53.804 54.000 -0.048 0.000 0.896 350 D CB 0.987 41.719 40.800 -0.115 0.000 1.194 350 D HN 0.361 nan 8.370 nan 0.000 0.429 351 K N 1.762 122.154 120.400 -0.012 0.000 2.211 351 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 351 K C 0.889 177.514 176.600 0.042 0.000 1.047 351 K CA 1.073 57.367 56.287 0.012 0.000 0.935 351 K CB 0.090 32.593 32.500 0.006 0.000 0.728 351 K HN 0.220 nan 8.250 nan 0.000 0.452 352 K N 0.374 120.801 120.400 0.046 0.000 2.410 352 K HA 0.068 4.387 4.320 -0.001 0.000 0.200 352 K C 0.013 176.712 176.600 0.165 0.000 1.023 352 K CA 0.185 56.532 56.287 0.101 0.000 1.149 352 K CB 0.383 32.945 32.500 0.103 0.000 0.859 352 K HN -0.025 nan 8.250 nan 0.000 0.514 353 N N 1.272 120.055 118.700 0.139 0.000 2.646 353 N HA 0.027 4.766 4.740 -0.001 0.000 0.296 353 N C -1.270 174.369 175.510 0.216 0.000 1.886 353 N CA -0.098 53.085 53.050 0.222 0.000 0.855 353 N CB 0.418 39.024 38.487 0.197 0.000 1.336 353 N HN -0.009 nan 8.380 nan 0.000 0.496 354 E N 0.493 120.799 120.200 0.177 0.000 2.383 354 E HA 0.208 4.557 4.350 -0.001 0.000 0.264 354 E C -2.273 174.472 176.600 0.243 0.000 1.050 354 E CA -1.544 54.946 56.400 0.150 0.000 0.896 354 E CB 0.267 30.033 29.700 0.109 0.000 0.982 354 E HN 0.264 nan 8.360 nan 0.000 0.424 355 P HA -0.115 nan 4.420 nan 0.000 0.261 355 P C -0.174 177.277 177.300 0.251 0.000 1.173 355 P CA 0.374 63.707 63.100 0.388 0.000 0.760 355 P CB 0.273 32.170 31.700 0.329 0.000 0.783 356 N N 5.431 124.260 118.700 0.216 0.000 2.405 356 N HA 0.079 4.818 4.740 -0.001 0.000 0.260 356 N C -1.620 173.931 175.510 0.068 0.000 1.152 356 N CA -2.115 51.011 53.050 0.126 0.000 0.948 356 N CB 0.151 38.699 38.487 0.101 0.000 1.111 356 N HN 0.167 nan 8.380 nan 0.000 0.485 357 P HA -0.158 nan 4.420 nan 0.000 0.216 357 P C 0.340 177.684 177.300 0.072 0.000 1.150 357 P CA 1.527 64.682 63.100 0.091 0.000 0.843 357 P CB 0.213 31.962 31.700 0.081 0.000 0.787 358 Q N -0.617 119.200 119.800 0.029 0.000 2.403 358 Q HA 0.029 4.368 4.340 -0.001 0.000 0.203 358 Q C 2.078 178.051 176.000 -0.045 0.000 0.932 358 Q CA 0.024 55.831 55.803 0.007 0.000 0.945 358 Q CB -0.408 28.314 28.738 -0.026 0.000 1.045 358 Q HN 0.421 nan 8.270 nan 0.000 0.511 359 R N 0.498 120.924 120.500 -0.124 0.000 2.103 359 R HA -0.164 4.175 4.340 -0.001 0.000 0.242 359 R C 1.391 177.579 176.300 -0.186 0.000 1.142 359 R CA 1.696 57.681 56.100 -0.191 0.000 0.960 359 R CB -0.784 29.303 30.300 -0.356 0.000 0.858 359 R HN 0.185 nan 8.270 nan 0.000 0.439 360 F N 1.606 121.610 119.950 0.090 0.000 2.234 360 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 360 F C 2.329 178.177 175.800 0.081 0.000 1.087 360 F CA 1.229 59.272 58.000 0.072 0.000 1.340 360 F CB -0.321 38.707 39.000 0.048 0.000 1.031 360 F HN 0.149 nan 8.300 nan 0.000 0.500 361 D N 0.516 121.053 120.400 0.229 0.000 2.117 361 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 361 D C 2.180 178.631 176.300 0.252 0.000 0.982 361 D CA 1.334 55.465 54.000 0.217 0.000 0.828 361 D CB -0.050 40.842 40.800 0.153 0.000 0.967 361 D HN 0.117 nan 8.370 nan 0.000 0.464 362 R N -0.080 120.498 120.500 0.130 0.000 2.081 362 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 362 R C 2.631 179.076 176.300 0.242 0.000 1.131 362 R CA 1.038 57.200 56.100 0.103 0.000 0.960 362 R CB -0.377 29.773 30.300 -0.250 0.000 0.856 362 R HN 0.308 nan 8.270 nan 0.000 0.436 363 I N 0.916 121.633 120.570 0.246 0.000 2.361 363 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 363 I C 2.416 178.626 176.117 0.155 0.000 1.133 363 I CA 1.108 62.539 61.300 0.219 0.000 1.413 363 I CB -0.257 37.849 38.000 0.176 0.000 1.073 363 I HN 0.193 nan 8.210 nan 0.000 0.424 364 A N -0.502 122.373 122.820 0.092 0.000 2.121 364 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 364 A C 1.310 178.717 177.584 -0.294 0.000 1.154 364 A CA 1.283 53.258 52.037 -0.103 0.000 0.679 364 A CB -0.800 18.077 19.000 -0.205 0.000 0.795 364 A HN 0.547 nan 8.150 nan 0.000 0.458 365 H N -1.796 117.337 119.070 0.104 0.000 2.512 365 H HA 0.188 4.743 4.556 -0.002 0.000 0.276 365 H C 1.444 176.808 175.328 0.060 0.000 1.126 365 H CA 0.481 56.566 56.048 0.062 0.000 1.060 365 H CB 0.223 30.002 29.762 0.028 0.000 1.646 365 H HN 0.286 nan 8.280 nan 0.000 0.571 366 T N 0.114 114.791 114.554 0.204 0.000 2.720 366 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 366 T C 2.012 176.737 174.700 0.041 0.000 1.037 366 T CA 1.503 63.721 62.100 0.196 0.000 1.144 366 T CB 0.116 69.163 68.868 0.297 0.000 0.864 366 T HN 0.412 nan 8.240 nan 0.000 0.444 367 K N 1.024 121.291 120.400 -0.222 0.000 2.059 367 K HA -0.250 4.069 4.320 -0.001 0.000 0.212 367 K C 2.439 178.839 176.600 -0.334 0.000 1.050 367 K CA 2.013 57.827 56.287 -0.788 0.000 0.927 367 K CB -0.104 31.636 32.500 -1.266 0.000 0.714 367 K HN 0.626 nan 8.250 nan 0.000 0.447 368 E N -0.303 119.795 120.200 -0.169 0.000 2.033 368 E HA -0.144 4.205 4.350 -0.001 0.000 0.189 368 E C 1.765 178.337 176.600 -0.047 0.000 0.979 368 E CA 1.765 58.112 56.400 -0.088 0.000 0.802 368 E CB -0.327 29.355 29.700 -0.029 0.000 0.763 368 E HN 0.427 nan 8.360 nan 0.000 0.449 369 T N 0.071 114.624 114.554 -0.002 0.000 2.962 369 T HA -0.148 4.201 4.350 -0.001 0.000 0.270 369 T C 2.157 176.861 174.700 0.007 0.000 1.088 369 T CA 1.337 63.443 62.100 0.010 0.000 1.127 369 T CB -0.562 68.331 68.868 0.040 0.000 0.883 369 T HN 0.435 nan 8.240 nan 0.000 0.493 370 M N 0.601 120.200 119.600 -0.001 0.000 2.279 370 M HA 0.117 4.596 4.480 -0.001 0.000 0.264 370 M C 1.940 178.215 176.300 -0.042 0.000 1.062 370 M CA 1.477 56.769 55.300 -0.013 0.000 1.099 370 M CB -0.952 31.644 32.600 -0.006 0.000 1.394 370 M HN 0.167 nan 8.290 nan 0.000 0.426 371 L N 0.918 122.112 121.223 -0.049 0.000 2.141 371 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 371 L C 2.543 179.391 176.870 -0.037 0.000 1.094 371 L CA 1.475 56.285 54.840 -0.051 0.000 0.763 371 L CB -0.606 41.420 42.059 -0.055 0.000 0.908 371 L HN 0.611 nan 8.230 nan 0.000 0.437 372 S N -3.405 112.279 115.700 -0.027 0.000 2.540 372 S HA 0.085 4.554 4.470 -0.001 0.000 0.222 372 S C 0.206 174.803 174.600 -0.005 0.000 1.008 372 S CA -0.453 57.737 58.200 -0.016 0.000 0.939 372 S CB 0.202 63.394 63.200 -0.014 0.000 0.865 372 S HN 0.262 nan 8.310 nan 0.000 0.499 373 D N 0.262 120.660 120.400 -0.003 0.000 2.505 373 D HA 0.673 5.312 4.640 -0.001 0.000 0.250 373 D C 0.157 176.453 176.300 -0.006 0.000 1.164 373 D CA 0.257 54.264 54.000 0.012 0.000 0.870 373 D CB 1.105 41.926 40.800 0.036 0.000 1.160 373 D HN 0.353 nan 8.370 nan 0.000 0.549 374 G N 2.309 111.098 108.800 -0.018 0.000 2.452 374 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.224 374 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.224 374 G C 0.495 175.360 174.900 -0.058 0.000 1.208 374 G CA -0.365 44.695 45.100 -0.066 0.000 0.946 374 G HN 0.434 nan 8.290 nan 0.000 0.481 375 L N 1.172 122.323 121.223 -0.119 0.000 2.013 375 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 375 L C 2.905 179.780 176.870 0.009 0.000 1.073 375 L CA 2.505 57.318 54.840 -0.045 0.000 0.753 375 L CB -0.409 41.597 42.059 -0.088 0.000 0.890 375 L HN 0.740 nan 8.230 nan 0.000 0.432 376 N N -1.016 117.674 118.700 -0.016 0.000 2.443 376 N HA -0.155 4.584 4.740 -0.001 0.000 0.184 376 N C 1.265 176.786 175.510 0.020 0.000 1.037 376 N CA 1.350 54.403 53.050 0.005 0.000 0.896 376 N CB -0.494 37.987 38.487 -0.011 0.000 0.959 376 N HN 0.375 nan 8.380 nan 0.000 0.442 377 S N -1.410 114.305 115.700 0.024 0.000 2.650 377 S HA 0.264 4.733 4.470 -0.001 0.000 0.240 377 S C 0.163 174.804 174.600 0.067 0.000 1.007 377 S CA -0.889 57.335 58.200 0.039 0.000 0.984 377 S CB -0.424 62.795 63.200 0.032 0.000 0.910 377 S HN 0.201 nan 8.310 nan 0.000 0.509 378 L N 3.893 125.167 121.223 0.086 0.000 2.410 378 L HA 0.588 4.927 4.340 -0.001 0.000 0.273 378 L C -0.170 176.807 176.870 0.178 0.000 1.152 378 L CA 1.017 55.944 54.840 0.144 0.000 0.855 378 L CB 0.718 42.882 42.059 0.175 0.000 1.129 378 L HN 0.461 nan 8.230 nan 0.000 0.463 379 T N 2.376 117.063 114.554 0.222 0.000 2.956 379 T HA 0.753 5.102 4.350 -0.001 0.000 0.312 379 T C -0.925 173.953 174.700 0.297 0.000 1.151 379 T CA -0.475 61.724 62.100 0.165 0.000 1.024 379 T CB 1.412 70.329 68.868 0.082 0.000 1.140 379 T HN 0.834 nan 8.240 nan 0.000 0.473 380 Y N -0.454 119.884 120.300 0.063 0.000 2.732 380 Y HA 0.701 5.250 4.550 -0.001 0.000 0.342 380 Y C -1.867 174.070 175.900 0.062 0.000 1.203 380 Y CA -1.585 56.556 58.100 0.069 0.000 1.092 380 Y CB 1.418 39.918 38.460 0.067 0.000 1.345 380 Y HN 0.895 nan 8.280 nan 0.000 0.458 381 M N 2.842 122.554 119.600 0.187 0.000 2.326 381 M HA 0.640 5.119 4.480 -0.001 0.000 0.306 381 M C -1.802 174.618 176.300 0.199 0.000 1.054 381 M CA -1.077 54.273 55.300 0.083 0.000 0.922 381 M CB 1.911 34.547 32.600 0.060 0.000 1.632 381 M HN 0.662 nan 8.290 nan 0.000 0.436 382 V N 6.352 126.368 119.914 0.170 0.000 2.455 382 V HA 0.096 4.215 4.120 -0.001 0.000 0.273 382 V C 0.835 177.003 176.094 0.122 0.000 1.045 382 V CA 0.148 62.561 62.300 0.188 0.000 0.976 382 V CB 0.871 32.803 31.823 0.182 0.000 0.993 382 V HN 0.908 nan 8.190 nan 0.000 0.475 383 L N 3.298 124.595 121.223 0.123 0.000 2.463 383 L HA 0.430 4.769 4.340 -0.001 0.000 0.219 383 L C 0.840 177.760 176.870 0.083 0.000 1.088 383 L CA 0.536 55.433 54.840 0.095 0.000 0.849 383 L CB 0.222 42.340 42.059 0.099 0.000 1.012 383 L HN 0.716 nan 8.230 nan 0.000 0.468 384 E N -0.154 120.102 120.200 0.092 0.000 2.400 384 E HA 0.350 4.699 4.350 -0.001 0.000 0.285 384 E C -1.900 174.748 176.600 0.079 0.000 1.005 384 E CA -0.367 56.078 56.400 0.074 0.000 0.816 384 E CB 2.654 32.398 29.700 0.074 0.000 1.220 384 E HN -0.245 nan 8.360 nan 0.000 0.426 385 V N 3.738 123.683 119.914 0.051 0.000 2.483 385 V HA 0.372 4.491 4.120 -0.001 0.000 0.297 385 V C -0.811 175.271 176.094 -0.020 0.000 1.027 385 V CA -0.588 61.739 62.300 0.045 0.000 0.855 385 V CB 1.702 33.557 31.823 0.054 0.000 0.995 385 V HN 0.599 nan 8.190 nan 0.000 0.424 386 Q N 4.808 124.579 119.800 -0.048 0.000 2.333 386 Q HA 0.571 4.910 4.340 -0.001 0.000 0.268 386 Q C -0.916 174.907 176.000 -0.294 0.000 1.007 386 Q CA -0.895 54.775 55.803 -0.222 0.000 0.810 386 Q CB 2.512 31.100 28.738 -0.251 0.000 1.264 386 Q HN 0.480 nan 8.270 nan 0.000 0.452 387 R N 2.684 122.971 120.500 -0.355 0.000 2.215 387 R HA 0.362 4.701 4.340 -0.001 0.000 0.336 387 R C -0.954 175.075 176.300 -0.451 0.000 0.996 387 R CA -0.268 55.656 56.100 -0.294 0.000 0.847 387 R CB 0.239 30.433 30.300 -0.176 0.000 1.127 387 R HN 0.590 nan 8.270 nan 0.000 0.465 388 Y N 2.894 122.974 120.300 -0.367 0.000 2.568 388 Y HA 0.282 4.831 4.550 -0.001 0.000 0.327 388 Y C -1.011 174.743 175.900 -0.244 0.000 1.163 388 Y CA -2.105 55.764 58.100 -0.384 0.000 1.219 388 Y CB 1.124 39.126 38.460 -0.762 0.000 1.308 388 Y HN 0.334 nan 8.280 nan 0.000 0.503 389 P HA -0.106 nan 4.420 nan 0.000 0.217 389 P C 0.923 178.237 177.300 0.023 0.000 1.150 389 P CA 1.674 64.780 63.100 0.009 0.000 0.832 389 P CB 0.456 32.166 31.700 0.018 0.000 0.787 390 L N -2.605 118.686 121.223 0.112 0.000 2.529 390 L HA 0.137 4.476 4.340 -0.001 0.000 0.223 390 L C 0.878 178.048 176.870 0.500 0.000 1.113 390 L CA 0.027 55.014 54.840 0.245 0.000 0.861 390 L CB -0.233 42.023 42.059 0.328 0.000 1.012 390 L HN 0.073 nan 8.230 nan 0.000 0.461 391 Y N -4.478 115.918 120.300 0.160 0.000 2.713 391 Y HA 0.519 5.068 4.550 -0.001 0.000 0.335 391 Y C -0.833 175.105 175.900 0.063 0.000 1.222 391 Y CA -1.300 56.855 58.100 0.092 0.000 1.061 391 Y CB 0.945 39.439 38.460 0.057 0.000 1.314 391 Y HN -0.398 nan 8.280 nan 0.000 0.453 392 T N 2.464 117.038 114.554 0.034 0.000 2.771 392 T HA 0.366 4.715 4.350 -0.001 0.000 0.281 392 T C -1.154 173.645 174.700 0.165 0.000 0.982 392 T CA -0.800 61.285 62.100 -0.026 0.000 0.978 392 T CB 0.815 69.605 68.868 -0.130 0.000 0.930 392 T HN 0.595 nan 8.240 nan 0.000 0.447 393 K N 4.607 125.111 120.400 0.173 0.000 2.394 393 K HA 0.515 4.834 4.320 -0.001 0.000 0.260 393 K C -1.004 175.695 176.600 0.166 0.000 0.967 393 K CA -0.618 55.807 56.287 0.231 0.000 0.855 393 K CB 0.571 33.278 32.500 0.343 0.000 1.101 393 K HN 0.562 nan 8.250 nan 0.000 0.433 394 I N 4.047 124.720 120.570 0.171 0.000 2.328 394 I HA 0.150 4.319 4.170 -0.001 0.000 0.287 394 I C -0.203 176.006 176.117 0.153 0.000 1.012 394 I CA -0.692 60.702 61.300 0.157 0.000 1.195 394 I CB 1.780 39.882 38.000 0.169 0.000 1.350 394 I HN 0.492 nan 8.210 nan 0.000 0.464 395 T N 6.533 121.177 114.554 0.150 0.000 2.780 395 T HA 0.444 4.793 4.350 -0.001 0.000 0.294 395 T C 0.043 174.835 174.700 0.153 0.000 0.949 395 T CA -0.440 61.755 62.100 0.158 0.000 1.074 395 T CB 1.094 70.054 68.868 0.154 0.000 0.910 395 T HN 0.444 nan 8.240 nan 0.000 0.501 396 V N 0.478 120.484 119.914 0.153 0.000 2.914 396 V HA 0.690 4.809 4.120 -0.001 0.000 0.314 396 V C -0.859 175.334 176.094 0.165 0.000 1.084 396 V CA -1.175 61.227 62.300 0.170 0.000 0.963 396 V CB 2.368 34.285 31.823 0.156 0.000 1.025 396 V HN 0.663 nan 8.190 nan 0.000 0.432 397 D N 2.818 123.329 120.400 0.185 0.000 2.427 397 D HA 0.389 5.028 4.640 -0.001 0.000 0.226 397 D C 0.650 177.075 176.300 0.208 0.000 1.076 397 D CA -0.473 53.631 54.000 0.173 0.000 0.849 397 D CB 1.422 42.308 40.800 0.143 0.000 1.052 397 D HN 0.783 nan 8.370 nan 0.000 0.515 398 I N 1.040 121.737 120.570 0.212 0.000 3.891 398 I HA 0.454 4.623 4.170 -0.001 0.000 0.331 398 I C 0.944 177.258 176.117 0.330 0.000 1.406 398 I CA -0.425 61.019 61.300 0.240 0.000 1.139 398 I CB -0.144 37.930 38.000 0.124 0.000 1.056 398 I HN 0.420 nan 8.210 nan 0.000 0.399 399 G N 2.073 111.036 108.800 0.272 0.000 2.741 399 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.222 399 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.222 399 G C -0.145 174.863 174.900 0.181 0.000 1.364 399 G CA -0.148 45.086 45.100 0.223 0.000 0.866 399 G HN 0.718 nan 8.290 nan 0.000 0.555 400 T N -1.470 113.040 114.554 -0.074 0.000 2.940 400 T HA 0.775 5.124 4.350 -0.001 0.000 0.288 400 T C -2.793 171.367 174.700 -0.901 0.000 1.045 400 T CA -1.226 60.596 62.100 -0.464 0.000 1.018 400 T CB 2.132 70.840 68.868 -0.266 0.000 1.151 400 T HN 0.571 nan 8.240 nan 0.000 0.529 401 P HA 0.395 nan 4.420 nan 0.000 0.269 401 P C -0.494 176.490 177.300 -0.528 0.000 1.209 401 P CA 0.249 62.542 63.100 -1.344 0.000 0.776 401 P CB 0.539 31.612 31.700 -1.044 0.000 0.876 402 S N 0.000 115.517 115.700 -0.305 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.128 58.200 -0.121 0.000 1.107 402 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517