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 1fr8_1_B DATA FIRST_RESID 132 DATA SEQUENCE TAcPEESPLL VGPMLIEFNI PVDLKLVEQQ NPKVKLGGRY TPMDcISPHK DATA SEQUENCE VAIIIPFRNR QEHLKYWLYY LHPILQRQQL DYGIYVINQA GESMFNRAKL DATA SEQUENCE LNVGFKEALK DYDYNcFVFS DVDLIPMNDH NTYRcFSQPR HISVAMDKFG DATA SEQUENCE FSLPYVQYFG GVSALSKQQF LSINGFPNNY WGWGGEDDDI YNRLAFRGMS DATA SEQUENCE VSRPNAVIGK CRMIRHSRDK KNEPNPQRFD RIAHTKETML SDGLNSLTYM DATA SEQUENCE VLEVQRYPLY TKITVDIGTP S 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 132 T HA 0.000 nan 4.350 nan 0.000 0.228 132 T C 0.000 174.693 174.700 -0.012 0.000 1.109 132 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 132 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 133 A N 0.496 123.307 122.820 -0.015 0.000 2.362 133 A HA 0.344 4.662 4.320 -0.003 0.000 0.666 133 A C 0.295 177.870 177.584 -0.015 0.000 0.139 133 A CA -0.651 51.374 52.037 -0.019 0.000 0.100 133 A CB -1.571 17.419 19.000 -0.016 0.000 3.853 133 A HN 1.857 nan 8.150 nan 0.000 0.537 134 c N 4.512 123.100 118.600 -0.021 0.000 2.775 134 c HA 0.600 5.168 4.570 -0.003 0.000 0.391 134 c C -1.027 173.062 174.090 -0.003 0.000 1.295 134 c CA 0.534 56.858 56.329 -0.008 0.000 2.119 134 c CB -0.145 42.359 42.510 -0.010 0.000 2.705 134 c HN 0.817 nan 8.230 nan 0.000 0.710 135 P HA 0.270 nan 4.420 nan 0.000 0.293 135 P C 0.299 177.618 177.300 0.032 0.000 1.291 135 P CA -0.253 62.859 63.100 0.019 0.000 0.867 135 P CB 0.854 32.568 31.700 0.022 0.000 1.074 136 E N 0.836 121.055 120.200 0.032 0.000 2.086 136 E HA -0.199 4.150 4.350 -0.003 0.000 0.205 136 E C 0.375 177.007 176.600 0.054 0.000 1.027 136 E CA 1.633 58.060 56.400 0.045 0.000 0.830 136 E CB 0.287 30.012 29.700 0.041 0.000 0.751 136 E HN 0.591 nan 8.360 nan 0.000 0.456 137 E N 0.329 120.555 120.200 0.044 0.000 2.222 137 E HA 0.202 4.550 4.350 -0.003 0.000 0.267 137 E C -1.196 175.413 176.600 0.015 0.000 0.884 137 E CA -0.211 56.208 56.400 0.033 0.000 0.764 137 E CB 1.745 31.474 29.700 0.047 0.000 1.169 137 E HN -0.118 nan 8.360 nan 0.000 0.413 138 S N 3.930 119.624 115.700 -0.009 0.000 2.549 138 S HA 0.166 4.635 4.470 -0.003 0.000 0.279 138 S C -1.806 172.781 174.600 -0.020 0.000 1.321 138 S CA -1.256 56.940 58.200 -0.007 0.000 1.054 138 S CB 0.883 64.078 63.200 -0.008 0.000 0.899 138 S HN 0.425 nan 8.310 nan 0.000 0.497 139 P HA -0.005 nan 4.420 nan 0.000 0.219 139 P C 0.911 178.208 177.300 -0.006 0.000 1.150 139 P CA 0.924 64.026 63.100 0.003 0.000 0.814 139 P CB 0.001 31.708 31.700 0.011 0.000 0.787 140 L N -2.383 118.834 121.223 -0.011 0.000 2.622 140 L HA -0.013 4.326 4.340 -0.003 0.000 0.233 140 L C 0.383 177.230 176.870 -0.038 0.000 1.156 140 L CA -0.077 54.751 54.840 -0.019 0.000 0.866 140 L CB -1.041 41.009 42.059 -0.015 0.000 0.980 140 L HN -0.027 nan 8.230 nan 0.000 0.448 141 L N 0.683 121.869 121.223 -0.062 0.000 2.562 141 L HA -0.042 4.296 4.340 -0.003 0.000 0.271 141 L C 1.217 178.074 176.870 -0.021 0.000 1.167 141 L CA 0.587 55.367 54.840 -0.100 0.000 0.917 141 L CB 0.933 42.831 42.059 -0.269 0.000 1.187 141 L HN -0.118 nan 8.230 nan 0.000 0.482 142 V N 3.363 123.270 119.914 -0.011 0.000 3.052 142 V HA 0.223 4.342 4.120 -0.003 0.000 0.254 142 V C 1.550 177.683 176.094 0.065 0.000 1.100 142 V CA 1.104 63.415 62.300 0.018 0.000 1.112 142 V CB -0.716 31.101 31.823 -0.009 0.000 0.738 142 V HN 1.150 nan 8.190 nan 0.000 0.469 143 G N 0.371 109.247 108.800 0.127 0.000 2.512 143 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.254 143 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.254 143 G C -2.504 172.450 174.900 0.089 0.000 1.199 143 G CA -0.355 44.866 45.100 0.202 0.000 0.941 143 G HN 0.334 nan 8.290 nan 0.000 0.569 144 P HA 0.343 nan 4.420 nan 0.000 0.264 144 P C 0.155 177.457 177.300 0.003 0.000 1.183 144 P CA 0.941 64.046 63.100 0.009 0.000 0.763 144 P CB 0.281 31.972 31.700 -0.014 0.000 0.807 145 M N 2.177 121.773 119.600 -0.006 0.000 2.727 145 M HA 0.480 4.958 4.480 -0.003 0.000 0.300 145 M C -0.673 175.618 176.300 -0.015 0.000 1.246 145 M CA -1.141 54.155 55.300 -0.006 0.000 0.835 145 M CB 1.583 34.181 32.600 -0.004 0.000 1.755 145 M HN 0.045 nan 8.290 nan 0.000 0.473 146 L N 2.521 123.746 121.223 0.003 0.000 2.265 146 L HA 0.547 4.886 4.340 -0.003 0.000 0.289 146 L C -1.459 175.410 176.870 -0.001 0.000 1.033 146 L CA -0.218 54.618 54.840 -0.007 0.000 0.814 146 L CB 0.557 42.621 42.059 0.008 0.000 1.203 146 L HN 0.430 nan 8.230 nan 0.000 0.423 147 I N 4.956 125.444 120.570 -0.137 0.000 2.382 147 I HA 0.478 4.646 4.170 -0.003 0.000 0.286 147 I C -0.351 175.443 176.117 -0.537 0.000 1.002 147 I CA -0.368 60.694 61.300 -0.395 0.000 1.135 147 I CB 1.216 38.882 38.000 -0.557 0.000 1.288 147 I HN 0.673 nan 8.210 nan 0.000 0.448 148 E N 5.107 124.967 120.200 -0.568 0.000 2.367 148 E HA 0.504 4.853 4.350 -0.003 0.000 0.273 148 E C -1.166 174.938 176.600 -0.828 0.000 0.903 148 E CA -0.522 55.493 56.400 -0.641 0.000 0.764 148 E CB 2.414 32.004 29.700 -0.184 0.000 1.252 148 E HN 0.380 nan 8.360 nan 0.000 0.446 149 F N 0.746 120.670 119.950 -0.043 0.000 2.814 149 F HA 0.197 4.722 4.527 -0.003 0.000 0.326 149 F C 1.176 177.017 175.800 0.069 0.000 1.159 149 F CA -0.436 57.439 58.000 -0.208 0.000 1.234 149 F CB 0.090 38.712 39.000 -0.628 0.000 1.016 149 F HN 0.390 nan 8.300 nan 0.000 0.510 150 N N 1.466 120.275 118.700 0.183 0.000 2.424 150 N HA 0.031 4.769 4.740 -0.003 0.000 0.178 150 N C 0.461 176.077 175.510 0.176 0.000 1.060 150 N CA 0.187 53.343 53.050 0.177 0.000 0.901 150 N CB 0.181 38.726 38.487 0.098 0.000 0.979 150 N HN 0.336 nan 8.380 nan 0.000 0.451 151 I N -0.343 120.345 120.570 0.196 0.000 2.276 151 I HA 0.492 4.661 4.170 -0.003 0.000 0.290 151 I C -2.765 173.411 176.117 0.099 0.000 1.109 151 I CA -2.514 58.851 61.300 0.108 0.000 1.229 151 I CB 0.537 38.558 38.000 0.035 0.000 1.452 151 I HN -0.288 nan 8.210 nan 0.000 0.497 152 P HA 0.135 nan 4.420 nan 0.000 0.267 152 P C -0.340 176.795 177.300 -0.274 0.000 1.195 152 P CA -0.090 62.944 63.100 -0.111 0.000 0.773 152 P CB 0.622 32.276 31.700 -0.077 0.000 0.837 153 V N -1.575 118.072 119.914 -0.446 0.000 3.001 153 V HA 0.665 4.783 4.120 -0.003 0.000 0.314 153 V C -0.736 175.193 176.094 -0.275 0.000 1.099 153 V CA -0.792 61.255 62.300 -0.422 0.000 0.989 153 V CB 2.499 33.945 31.823 -0.629 0.000 1.040 153 V HN 0.404 nan 8.190 nan 0.000 0.434 154 D N 1.075 121.355 120.400 -0.199 0.000 2.375 154 D HA 0.445 5.084 4.640 -0.003 0.000 0.247 154 D C 0.738 176.993 176.300 -0.076 0.000 1.061 154 D CA -0.486 53.443 54.000 -0.118 0.000 0.834 154 D CB 2.386 43.133 40.800 -0.088 0.000 1.247 154 D HN 0.615 nan 8.370 nan 0.000 0.489 155 L N 2.994 124.192 121.223 -0.042 0.000 2.131 155 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 155 L C 2.292 179.166 176.870 0.007 0.000 1.092 155 L CA 0.710 55.554 54.840 0.006 0.000 0.759 155 L CB -0.169 41.906 42.059 0.028 0.000 0.903 155 L HN 0.292 nan 8.230 nan 0.000 0.435 156 K N 0.124 120.519 120.400 -0.008 0.000 2.103 156 K HA -0.202 4.116 4.320 -0.003 0.000 0.207 156 K C 2.035 178.629 176.600 -0.010 0.000 1.048 156 K CA 1.279 57.562 56.287 -0.007 0.000 0.930 156 K CB -0.624 31.869 32.500 -0.012 0.000 0.716 156 K HN 0.215 nan 8.250 nan 0.000 0.444 157 L N 0.895 122.108 121.223 -0.016 0.000 2.056 157 L HA -0.120 4.219 4.340 -0.003 0.000 0.207 157 L C 2.049 178.928 176.870 0.015 0.000 1.078 157 L CA 1.315 56.148 54.840 -0.011 0.000 0.749 157 L CB -0.356 41.684 42.059 -0.032 0.000 0.901 157 L HN -0.142 nan 8.230 nan 0.000 0.433 158 V N -0.104 119.832 119.914 0.037 0.000 2.407 158 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 158 V C 2.492 178.578 176.094 -0.013 0.000 1.055 158 V CA 1.908 64.244 62.300 0.060 0.000 1.049 158 V CB -0.851 31.041 31.823 0.114 0.000 0.662 158 V HN 0.498 nan 8.190 nan 0.000 0.455 159 E N 0.193 120.383 120.200 -0.017 0.000 2.012 159 E HA -0.335 4.014 4.350 -0.003 0.000 0.197 159 E C 2.276 178.850 176.600 -0.044 0.000 1.007 159 E CA 1.695 58.069 56.400 -0.043 0.000 0.816 159 E CB -0.257 29.430 29.700 -0.021 0.000 0.762 159 E HN 0.565 nan 8.360 nan 0.000 0.451 160 Q N 1.317 121.101 119.800 -0.027 0.000 2.096 160 Q HA -0.253 4.085 4.340 -0.003 0.000 0.208 160 Q C 1.863 177.843 176.000 -0.033 0.000 0.993 160 Q CA 2.030 57.818 55.803 -0.026 0.000 0.862 160 Q CB -0.195 28.532 28.738 -0.018 0.000 0.915 160 Q HN 0.292 nan 8.270 nan 0.000 0.416 161 Q N -0.615 119.167 119.800 -0.030 0.000 2.435 161 Q HA 0.039 4.378 4.340 -0.003 0.000 0.207 161 Q C -0.100 175.855 176.000 -0.075 0.000 0.956 161 Q CA 0.456 56.233 55.803 -0.043 0.000 0.917 161 Q CB 0.290 29.013 28.738 -0.025 0.000 0.997 161 Q HN 0.391 nan 8.270 nan 0.000 0.497 162 N N 0.941 119.586 118.700 -0.090 0.000 2.813 162 N HA 0.122 4.861 4.740 -0.003 0.000 0.282 162 N C -2.120 173.321 175.510 -0.115 0.000 1.748 162 N CA -0.900 52.073 53.050 -0.129 0.000 0.860 162 N CB 1.297 39.673 38.487 -0.185 0.000 1.204 162 N HN 0.091 nan 8.380 nan 0.000 0.490 163 P HA -0.151 nan 4.420 nan 0.000 0.215 163 P C 0.778 178.056 177.300 -0.036 0.000 1.153 163 P CA 1.216 64.285 63.100 -0.052 0.000 0.853 163 P CB 0.419 32.096 31.700 -0.037 0.000 0.788 164 K N -0.224 120.160 120.400 -0.028 0.000 2.515 164 K HA 0.055 4.373 4.320 -0.003 0.000 0.196 164 K C 0.518 177.172 176.600 0.091 0.000 1.038 164 K CA 0.235 56.552 56.287 0.049 0.000 0.967 164 K CB -0.363 32.207 32.500 0.116 0.000 0.780 164 K HN 0.058 nan 8.250 nan 0.000 0.483 165 V N 3.387 123.296 119.914 -0.008 0.000 2.370 165 V HA 0.015 4.134 4.120 -0.003 0.000 0.257 165 V C 0.277 176.355 176.094 -0.027 0.000 1.064 165 V CA -0.167 62.123 62.300 -0.016 0.000 0.975 165 V CB 0.012 31.741 31.823 -0.157 0.000 1.067 165 V HN 0.192 nan 8.190 nan 0.000 0.485 166 K N 3.587 123.978 120.400 -0.014 0.000 2.156 166 K HA 0.335 4.653 4.320 -0.003 0.000 0.242 166 K C 0.358 176.934 176.600 -0.039 0.000 1.033 166 K CA -0.525 55.741 56.287 -0.036 0.000 0.878 166 K CB 0.478 32.944 32.500 -0.055 0.000 1.057 166 K HN 0.457 nan 8.250 nan 0.000 0.505 167 L N 0.921 122.118 121.223 -0.043 0.000 2.517 167 L HA -0.174 4.164 4.340 -0.003 0.000 0.294 167 L C 1.291 178.131 176.870 -0.050 0.000 1.264 167 L CA 1.410 56.222 54.840 -0.047 0.000 0.839 167 L CB -0.134 41.894 42.059 -0.052 0.000 1.098 167 L HN 1.020 nan 8.230 nan 0.000 0.525 168 G N 1.743 110.506 108.800 -0.061 0.000 2.186 168 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.266 168 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.266 168 G C 0.883 175.766 174.900 -0.029 0.000 0.982 168 G CA 0.641 45.694 45.100 -0.079 0.000 0.670 168 G HN 1.816 nan 8.290 nan 0.000 0.533 169 G N -1.830 107.003 108.800 0.055 0.000 2.165 169 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.226 169 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.226 169 G C 0.171 175.166 174.900 0.159 0.000 1.035 169 G CA 0.614 45.848 45.100 0.223 0.000 0.744 169 G HN 0.793 nan 8.290 nan 0.000 0.501 170 R N -0.687 119.812 120.500 -0.003 0.000 2.474 170 R HA 0.692 5.030 4.340 -0.003 0.000 0.295 170 R C -0.953 175.237 176.300 -0.184 0.000 0.980 170 R CA -0.727 55.291 56.100 -0.136 0.000 0.934 170 R CB 1.507 31.714 30.300 -0.156 0.000 1.101 170 R HN 0.474 nan 8.270 nan 0.000 0.469 171 Y N 0.059 120.012 120.300 -0.578 0.000 2.441 171 Y HA 0.329 4.877 4.550 -0.003 0.000 0.334 171 Y C -1.439 174.219 175.900 -0.404 0.000 1.061 171 Y CA -0.417 57.385 58.100 -0.497 0.000 1.032 171 Y CB 1.974 40.084 38.460 -0.584 0.000 1.266 171 Y HN 0.490 nan 8.280 nan 0.000 0.441 172 T N 8.067 121.979 114.554 -1.071 0.000 2.848 172 T HA 0.422 4.770 4.350 -0.003 0.000 0.285 172 T C -2.946 171.162 174.700 -0.986 0.000 0.995 172 T CA -1.634 59.960 62.100 -0.844 0.000 0.970 172 T CB 1.764 70.390 68.868 -0.403 0.000 0.976 172 T HN 0.389 nan 8.240 nan 0.000 0.441 173 P HA 0.085 nan 4.420 nan 0.000 0.262 173 P C 0.337 177.535 177.300 -0.172 0.000 1.182 173 P CA -0.124 62.800 63.100 -0.293 0.000 0.761 173 P CB 0.325 31.978 31.700 -0.079 0.000 0.795 174 M N 0.929 120.490 119.600 -0.065 0.000 2.556 174 M HA 0.084 4.562 4.480 -0.003 0.000 0.245 174 M C 0.194 176.486 176.300 -0.014 0.000 1.128 174 M CA 1.279 56.558 55.300 -0.035 0.000 1.069 174 M CB -0.590 32.015 32.600 0.008 0.000 1.469 174 M HN 0.149 nan 8.290 nan 0.000 0.494 175 D N 0.009 120.408 120.400 -0.001 0.000 3.161 175 D HA 0.122 4.760 4.640 -0.003 0.000 0.287 175 D C 0.827 177.125 176.300 -0.003 0.000 1.343 175 D CA 0.199 54.202 54.000 0.004 0.000 1.070 175 D CB -0.573 40.238 40.800 0.018 0.000 1.188 175 D HN 0.453 nan 8.370 nan 0.000 0.409 176 c N 0.963 119.565 118.600 0.002 0.000 2.403 176 c HA 0.630 5.198 4.570 -0.003 0.000 0.361 176 c C 0.136 174.216 174.090 -0.017 0.000 1.274 176 c CA -1.035 55.293 56.329 -0.002 0.000 2.433 176 c CB 0.369 42.885 42.510 0.011 0.000 2.323 176 c HN 0.237 nan 8.230 nan 0.000 0.614 177 I N 3.460 124.017 120.570 -0.022 0.000 2.328 177 I HA 0.253 4.421 4.170 -0.003 0.000 0.287 177 I C 0.619 176.712 176.117 -0.040 0.000 1.012 177 I CA 0.567 61.848 61.300 -0.032 0.000 1.195 177 I CB 0.819 38.800 38.000 -0.033 0.000 1.350 177 I HN 0.911 nan 8.210 nan 0.000 0.464 178 S N 8.670 124.349 115.700 -0.035 0.000 2.523 178 S HA 0.393 4.861 4.470 -0.003 0.000 0.275 178 S C -0.967 173.570 174.600 -0.104 0.000 1.281 178 S CA -0.995 57.176 58.200 -0.048 0.000 1.050 178 S CB 0.916 64.134 63.200 0.031 0.000 0.937 178 S HN 0.483 nan 8.310 nan 0.000 0.492 179 P HA 0.057 nan 4.420 nan 0.000 0.240 179 P C -0.507 176.640 177.300 -0.256 0.000 1.190 179 P CA 0.385 63.304 63.100 -0.301 0.000 0.781 179 P CB 0.025 31.474 31.700 -0.419 0.000 0.931 180 H N 1.643 120.737 119.070 0.041 0.000 2.787 180 H HA 0.282 4.836 4.556 -0.003 0.000 0.275 180 H C 0.290 175.686 175.328 0.114 0.000 1.183 180 H CA -0.286 55.798 56.048 0.060 0.000 1.290 180 H CB 0.402 30.195 29.762 0.051 0.000 1.438 180 H HN 0.108 nan 8.280 nan 0.000 0.487 181 K N 3.362 123.900 120.400 0.230 0.000 2.244 181 K HA 0.293 4.611 4.320 -0.003 0.000 0.263 181 K C -0.375 176.397 176.600 0.288 0.000 1.103 181 K CA -0.481 55.998 56.287 0.321 0.000 0.966 181 K CB 1.280 33.950 32.500 0.284 0.000 1.429 181 K HN 0.172 nan 8.250 nan 0.000 0.434 182 V N 2.103 122.154 119.914 0.228 0.000 2.394 182 V HA 0.389 4.507 4.120 -0.003 0.000 0.282 182 V C 0.154 176.068 176.094 -0.301 0.000 1.031 182 V CA -0.945 61.333 62.300 -0.036 0.000 0.881 182 V CB 1.294 33.151 31.823 0.057 0.000 0.982 182 V HN 0.722 nan 8.190 nan 0.000 0.451 183 A N 5.940 128.257 122.820 -0.839 0.000 2.288 183 A HA 0.830 5.148 4.320 -0.003 0.000 0.320 183 A C -0.683 176.680 177.584 -0.368 0.000 1.217 183 A CA -0.439 51.060 52.037 -0.896 0.000 0.840 183 A CB 0.378 18.486 19.000 -1.488 0.000 1.179 183 A HN 0.747 nan 8.150 nan 0.000 0.504 184 I N 3.837 124.364 120.570 -0.072 0.000 2.315 184 I HA 0.272 4.440 4.170 -0.003 0.000 0.291 184 I C -0.416 175.710 176.117 0.014 0.000 1.006 184 I CA 0.024 61.311 61.300 -0.022 0.000 1.265 184 I CB 1.119 39.184 38.000 0.108 0.000 1.387 184 I HN 0.419 nan 8.210 nan 0.000 0.475 185 I N 7.672 128.202 120.570 -0.067 0.000 2.404 185 I HA 0.458 4.626 4.170 -0.003 0.000 0.293 185 I C -0.198 175.932 176.117 0.022 0.000 0.992 185 I CA -0.486 60.834 61.300 0.034 0.000 1.149 185 I CB 1.352 39.406 38.000 0.090 0.000 1.315 185 I HN 0.386 nan 8.210 nan 0.000 0.446 186 I N 7.356 127.932 120.570 0.010 0.000 2.447 186 I HA 0.299 4.467 4.170 -0.003 0.000 0.287 186 I C -2.433 173.751 176.117 0.112 0.000 1.023 186 I CA -1.921 59.357 61.300 -0.037 0.000 1.083 186 I CB 2.607 40.448 38.000 -0.265 0.000 1.245 186 I HN 0.235 nan 8.210 nan 0.000 0.434 187 P HA 0.207 nan 4.420 nan 0.000 0.276 187 P C -1.143 176.414 177.300 0.429 0.000 1.235 187 P CA 0.122 63.387 63.100 0.275 0.000 0.772 187 P CB 0.761 32.619 31.700 0.263 0.000 0.871 188 F N 3.321 123.447 119.950 0.294 0.000 2.601 188 F HA 0.652 5.177 4.527 -0.003 0.000 0.309 188 F C -0.794 175.181 175.800 0.291 0.000 1.089 188 F CA -0.779 57.349 58.000 0.214 0.000 0.940 188 F CB 2.278 41.337 39.000 0.098 0.000 1.273 188 F HN 0.248 nan 8.300 nan 0.000 0.450 189 R N 5.253 125.246 120.500 -0.845 0.000 3.072 189 R HA 0.139 4.478 4.340 -0.003 0.000 0.293 189 R C -1.183 174.660 176.300 -0.762 0.000 1.210 189 R CA -0.216 55.541 56.100 -0.571 0.000 1.121 189 R CB 0.775 31.058 30.300 -0.029 0.000 1.286 189 R HN 1.044 nan 8.270 nan 0.000 0.393 190 N N 3.367 121.665 118.700 -0.669 0.000 2.696 190 N HA -0.175 4.563 4.740 -0.003 0.000 0.256 190 N C -0.787 174.499 175.510 -0.374 0.000 1.031 190 N CA 0.515 53.361 53.050 -0.338 0.000 0.730 190 N CB 0.060 38.442 38.487 -0.175 0.000 0.894 190 N HN 0.614 nan 8.380 nan 0.000 0.544 191 R N 0.905 121.113 120.500 -0.486 0.000 2.569 191 R HA 0.027 4.365 4.340 -0.003 0.000 0.429 191 R C 0.897 177.346 176.300 0.248 0.000 0.994 191 R CA -0.379 55.650 56.100 -0.118 0.000 1.089 191 R CB 0.327 30.532 30.300 -0.158 0.000 1.420 191 R HN 0.337 nan 8.270 nan 0.000 0.615 192 Q N 1.312 121.280 119.800 0.280 0.000 2.181 192 Q HA -0.150 4.189 4.340 -0.003 0.000 0.205 192 Q C 1.510 177.585 176.000 0.125 0.000 0.980 192 Q CA 1.796 57.762 55.803 0.271 0.000 0.862 192 Q CB 0.289 29.134 28.738 0.179 0.000 0.905 192 Q HN 0.153 nan 8.270 nan 0.000 0.429 193 E N -0.646 119.575 120.200 0.035 0.000 2.028 193 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 193 E C 1.993 178.675 176.600 0.135 0.000 0.988 193 E CA 1.186 57.581 56.400 -0.008 0.000 0.799 193 E CB -0.409 29.217 29.700 -0.123 0.000 0.755 193 E HN 0.565 nan 8.360 nan 0.000 0.447 194 H N 0.593 119.822 119.070 0.265 0.000 2.387 194 H HA -0.098 4.456 4.556 -0.003 0.000 0.299 194 H C 2.341 177.862 175.328 0.322 0.000 1.099 194 H CA 0.755 56.975 56.048 0.287 0.000 1.315 194 H CB -0.454 29.392 29.762 0.141 0.000 1.380 194 H HN 0.122 nan 8.280 nan 0.000 0.513 195 L N 0.908 122.345 121.223 0.356 0.000 2.012 195 L HA -0.240 4.099 4.340 -0.003 0.000 0.210 195 L C 2.318 179.337 176.870 0.250 0.000 1.073 195 L CA 1.593 56.572 54.840 0.232 0.000 0.748 195 L CB -0.218 41.837 42.059 -0.006 0.000 0.891 195 L HN 0.226 nan 8.230 nan 0.000 0.431 196 K N -0.999 119.496 120.400 0.158 0.000 2.044 196 K HA -0.248 4.071 4.320 -0.003 0.000 0.210 196 K C 1.938 178.652 176.600 0.190 0.000 1.049 196 K CA 2.049 58.385 56.287 0.082 0.000 0.927 196 K CB -0.358 32.096 32.500 -0.078 0.000 0.713 196 K HN 0.321 nan 8.250 nan 0.000 0.443 197 Y N -1.304 119.183 120.300 0.312 0.000 2.263 197 Y HA -0.221 4.328 4.550 -0.003 0.000 0.292 197 Y C 2.283 178.480 175.900 0.496 0.000 1.130 197 Y CA 0.781 59.154 58.100 0.454 0.000 1.179 197 Y CB -0.155 38.621 38.460 0.527 0.000 0.998 197 Y HN 0.240 nan 8.280 nan 0.000 0.532 198 W N 0.762 122.313 121.300 0.418 0.000 2.354 198 W HA -0.244 4.415 4.660 -0.003 0.000 0.315 198 W C 1.852 178.493 176.519 0.204 0.000 1.206 198 W CA 1.950 59.452 57.345 0.262 0.000 1.290 198 W CB -0.564 28.978 29.460 0.136 0.000 1.152 198 W HN -0.044 nan 8.180 nan 0.000 0.489 199 L N -0.642 120.822 121.223 0.401 0.000 2.012 199 L HA -0.294 4.045 4.340 -0.003 0.000 0.210 199 L C 2.484 179.452 176.870 0.164 0.000 1.073 199 L CA 1.897 56.913 54.840 0.294 0.000 0.748 199 L CB -1.448 40.838 42.059 0.377 0.000 0.891 199 L HN 0.112 nan 8.230 nan 0.000 0.431 200 Y N -0.521 119.819 120.300 0.067 0.000 2.207 200 Y HA -0.326 4.222 4.550 -0.003 0.000 0.287 200 Y C 2.166 177.957 175.900 -0.182 0.000 1.156 200 Y CA 1.648 59.714 58.100 -0.057 0.000 1.182 200 Y CB -0.314 38.096 38.460 -0.083 0.000 0.979 200 Y HN 0.087 nan 8.280 nan 0.000 0.521 201 Y N -1.927 118.216 120.300 -0.262 0.000 2.301 201 Y HA -0.073 4.476 4.550 -0.003 0.000 0.295 201 Y C 2.291 177.892 175.900 -0.498 0.000 1.126 201 Y CA 0.449 58.299 58.100 -0.417 0.000 1.154 201 Y CB -0.261 38.048 38.460 -0.253 0.000 1.075 201 Y HN 0.003 nan 8.280 nan 0.000 0.534 202 L N -0.349 120.548 121.223 -0.544 0.000 2.027 202 L HA -0.249 4.090 4.340 -0.003 0.000 0.206 202 L C 2.325 178.847 176.870 -0.581 0.000 1.074 202 L CA 1.909 56.261 54.840 -0.815 0.000 0.745 202 L CB -1.489 39.583 42.059 -1.645 0.000 0.898 202 L HN 0.384 nan 8.230 nan 0.000 0.433 203 H N 0.439 119.273 119.070 -0.393 0.000 2.267 203 H HA -0.144 4.410 4.556 -0.003 0.000 0.291 203 H C -0.411 174.778 175.328 -0.231 0.000 1.094 203 H CA 2.437 58.362 56.048 -0.205 0.000 1.227 203 H CB -1.518 28.203 29.762 -0.068 0.000 1.351 203 H HN 0.295 nan 8.280 nan 0.000 0.483 204 P HA -0.091 nan 4.420 nan 0.000 0.220 204 P C 1.876 179.057 177.300 -0.198 0.000 1.148 204 P CA 1.180 64.172 63.100 -0.180 0.000 0.803 204 P CB -0.168 31.396 31.700 -0.227 0.000 0.782 205 I N -0.902 119.514 120.570 -0.256 0.000 2.353 205 I HA -0.175 3.994 4.170 -0.003 0.000 0.248 205 I C 2.575 178.540 176.117 -0.253 0.000 1.119 205 I CA 0.960 62.105 61.300 -0.258 0.000 1.417 205 I CB -0.586 37.211 38.000 -0.337 0.000 1.078 205 I HN -0.147 nan 8.210 nan 0.000 0.421 206 L N 0.238 121.255 121.223 -0.344 0.000 2.017 206 L HA -0.247 4.091 4.340 -0.003 0.000 0.208 206 L C 2.676 179.545 176.870 -0.002 0.000 1.073 206 L CA 1.593 56.231 54.840 -0.336 0.000 0.745 206 L CB -0.742 40.759 42.059 -0.929 0.000 0.894 206 L HN 0.283 nan 8.230 nan 0.000 0.432 207 Q N -0.341 119.474 119.800 0.026 0.000 2.170 207 Q HA -0.178 4.160 4.340 -0.003 0.000 0.203 207 Q C 2.277 178.306 176.000 0.047 0.000 0.976 207 Q CA 1.112 56.918 55.803 0.004 0.000 0.858 207 Q CB -0.190 28.271 28.738 -0.462 0.000 0.907 207 Q HN 0.438 nan 8.270 nan 0.000 0.433 208 R N 0.603 121.082 120.500 -0.035 0.000 2.189 208 R HA -0.083 4.256 4.340 -0.003 0.000 0.223 208 R C 1.689 177.987 176.300 -0.005 0.000 1.092 208 R CA 0.889 56.971 56.100 -0.031 0.000 0.989 208 R CB 0.064 30.319 30.300 -0.076 0.000 0.876 208 R HN 0.426 nan 8.270 nan 0.000 0.457 209 Q N 0.214 120.022 119.800 0.013 0.000 2.392 209 Q HA 0.014 4.353 4.340 -0.003 0.000 0.203 209 Q C -0.429 175.637 176.000 0.110 0.000 0.917 209 Q CA -0.017 55.804 55.803 0.030 0.000 0.939 209 Q CB 0.548 29.291 28.738 0.008 0.000 1.063 209 Q HN 0.227 nan 8.270 nan 0.000 0.516 210 Q N 0.399 120.305 119.800 0.177 0.000 2.459 210 Q HA -0.171 4.167 4.340 -0.003 0.000 0.314 210 Q C -1.132 175.021 176.000 0.255 0.000 1.432 210 Q CA 0.294 56.235 55.803 0.230 0.000 0.823 210 Q CB -2.114 26.712 28.738 0.147 0.000 1.124 210 Q HN 0.356 nan 8.270 nan 0.000 0.392 211 L N 0.361 121.798 121.223 0.356 0.000 2.329 211 L HA 0.474 4.812 4.340 -0.003 0.000 0.279 211 L C 0.360 177.455 176.870 0.376 0.000 1.014 211 L CA -0.984 54.079 54.840 0.372 0.000 0.814 211 L CB 1.277 43.556 42.059 0.366 0.000 1.257 211 L HN 0.047 nan 8.230 nan 0.000 0.424 212 D N 2.927 123.461 120.400 0.223 0.000 2.468 212 D HA 0.214 4.852 4.640 -0.003 0.000 0.218 212 D C -0.849 175.572 176.300 0.201 0.000 1.155 212 D CA -0.008 54.030 54.000 0.063 0.000 0.924 212 D CB 0.044 40.894 40.800 0.083 0.000 1.029 212 D HN 0.316 nan 8.370 nan 0.000 0.515 213 Y N 0.839 121.218 120.300 0.131 0.000 2.686 213 Y HA 0.880 5.428 4.550 -0.003 0.000 0.330 213 Y C -0.169 175.827 175.900 0.161 0.000 1.082 213 Y CA -1.407 56.792 58.100 0.164 0.000 1.158 213 Y CB 1.153 39.697 38.460 0.140 0.000 1.333 213 Y HN 0.185 nan 8.280 nan 0.000 0.519 214 G N 1.063 110.090 108.800 0.379 0.000 2.733 214 G HA2 0.580 4.538 3.960 -0.003 0.000 0.297 214 G HA3 0.580 4.538 3.960 -0.003 0.000 0.297 214 G C -2.169 172.826 174.900 0.158 0.000 1.422 214 G CA -0.947 44.282 45.100 0.215 0.000 0.942 214 G HN 0.539 nan 8.290 nan 0.000 0.510 215 I N 1.064 121.627 120.570 -0.011 0.000 2.354 215 I HA 0.429 4.598 4.170 -0.003 0.000 0.292 215 I C -1.105 174.834 176.117 -0.296 0.000 0.989 215 I CA -1.276 60.024 61.300 0.001 0.000 1.188 215 I CB 0.972 39.093 38.000 0.202 0.000 1.342 215 I HN 0.386 nan 8.210 nan 0.000 0.457 216 Y N 4.678 125.021 120.300 0.072 0.000 2.338 216 Y HA 0.465 5.014 4.550 -0.003 0.000 0.333 216 Y C -0.031 175.887 175.900 0.029 0.000 0.968 216 Y CA -0.921 57.229 58.100 0.082 0.000 1.123 216 Y CB 2.066 40.565 38.460 0.065 0.000 1.165 216 Y HN 0.180 nan 8.280 nan 0.000 0.452 217 V N 5.713 125.734 119.914 0.178 0.000 2.328 217 V HA 0.339 4.458 4.120 -0.003 0.000 0.278 217 V C -0.352 175.828 176.094 0.143 0.000 1.021 217 V CA -0.671 61.662 62.300 0.055 0.000 0.838 217 V CB 0.860 32.594 31.823 -0.149 0.000 0.999 217 V HN 0.504 nan 8.190 nan 0.000 0.447 218 I N 4.421 125.096 120.570 0.175 0.000 2.297 218 I HA 0.316 4.484 4.170 -0.003 0.000 0.291 218 I C 0.185 176.457 176.117 0.258 0.000 1.033 218 I CA -0.393 61.013 61.300 0.178 0.000 1.253 218 I CB 0.825 38.894 38.000 0.114 0.000 1.396 218 I HN 0.566 nan 8.210 nan 0.000 0.476 219 N N 5.754 124.617 118.700 0.272 0.000 2.439 219 N HA 0.084 4.822 4.740 -0.003 0.000 0.249 219 N C -0.178 175.492 175.510 0.267 0.000 1.003 219 N CA -0.305 52.977 53.050 0.388 0.000 0.942 219 N CB 0.836 39.569 38.487 0.411 0.000 1.115 219 N HN 0.508 nan 8.380 nan 0.000 0.505 220 Q N 3.239 123.191 119.800 0.254 0.000 2.263 220 Q HA 0.172 4.510 4.340 -0.003 0.000 0.270 220 Q C 0.602 176.715 176.000 0.189 0.000 1.104 220 Q CA -0.147 55.758 55.803 0.170 0.000 0.909 220 Q CB 0.525 29.344 28.738 0.136 0.000 1.214 220 Q HN 0.791 nan 8.270 nan 0.000 0.400 221 A N 4.061 126.978 122.820 0.163 0.000 2.067 221 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 221 A C 1.097 178.761 177.584 0.134 0.000 1.156 221 A CA 0.890 53.017 52.037 0.151 0.000 0.683 221 A CB -0.384 18.699 19.000 0.138 0.000 0.808 221 A HN 0.846 nan 8.150 nan 0.000 0.455 222 G N -0.927 107.956 108.800 0.139 0.000 2.418 222 G HA2 0.280 4.238 3.960 -0.003 0.000 0.276 222 G HA3 0.280 4.238 3.960 -0.003 0.000 0.276 222 G C 0.343 175.310 174.900 0.113 0.000 1.442 222 G CA 0.350 45.523 45.100 0.123 0.000 1.066 222 G HN 0.356 nan 8.290 nan 0.000 0.553 223 E N -1.594 118.664 120.200 0.097 0.000 2.948 223 E HA 0.233 4.581 4.350 -0.003 0.000 0.186 223 E C -0.098 176.548 176.600 0.076 0.000 0.951 223 E CA -0.192 56.257 56.400 0.083 0.000 1.308 223 E CB 0.539 30.276 29.700 0.060 0.000 1.037 223 E HN 0.307 nan 8.360 nan 0.000 0.469 224 S N 0.490 116.246 115.700 0.094 0.000 2.730 224 S HA 0.398 4.867 4.470 -0.003 0.000 0.284 224 S C 0.164 174.848 174.600 0.141 0.000 1.153 224 S CA -0.706 57.538 58.200 0.073 0.000 0.995 224 S CB 0.858 64.069 63.200 0.017 0.000 1.058 224 S HN 0.226 nan 8.310 nan 0.000 0.552 225 M N 2.074 121.752 119.600 0.129 0.000 2.240 225 M HA 0.042 4.520 4.480 -0.003 0.000 0.346 225 M C -0.226 176.227 176.300 0.254 0.000 1.236 225 M CA 0.116 55.515 55.300 0.165 0.000 0.986 225 M CB -1.037 31.611 32.600 0.080 0.000 1.786 225 M HN 0.597 nan 8.290 nan 0.000 0.457 226 F N 4.650 124.623 119.950 0.038 0.000 2.578 226 F HA 0.033 4.559 4.527 -0.003 0.000 0.376 226 F C 0.749 176.493 175.800 -0.092 0.000 1.085 226 F CA 0.295 58.290 58.000 -0.008 0.000 1.260 226 F CB 0.173 39.149 39.000 -0.040 0.000 1.095 226 F HN 0.517 nan 8.300 nan 0.000 0.573 227 N N 6.807 125.059 118.700 -0.746 0.000 2.816 227 N HA 0.139 4.877 4.740 -0.003 0.000 0.236 227 N C 1.057 176.060 175.510 -0.846 0.000 1.076 227 N CA -0.218 52.360 53.050 -0.787 0.000 0.902 227 N CB 0.364 38.202 38.487 -1.082 0.000 1.149 227 N HN 0.878 nan 8.380 nan 0.000 0.506 228 R N 2.425 122.536 120.500 -0.648 0.000 2.088 228 R HA -0.151 4.187 4.340 -0.003 0.000 0.232 228 R C 1.629 177.760 176.300 -0.282 0.000 1.136 228 R CA 2.087 57.944 56.100 -0.405 0.000 0.926 228 R CB -0.237 30.034 30.300 -0.048 0.000 0.837 228 R HN 0.482 nan 8.270 nan 0.000 0.429 229 A N 1.199 123.863 122.820 -0.259 0.000 1.917 229 A HA -0.264 4.054 4.320 -0.003 0.000 0.219 229 A C 2.137 179.658 177.584 -0.106 0.000 1.182 229 A CA 2.030 53.959 52.037 -0.181 0.000 0.633 229 A CB -0.573 18.282 19.000 -0.241 0.000 0.819 229 A HN 0.495 nan 8.150 nan 0.000 0.448 230 K N -0.302 119.952 120.400 -0.244 0.000 2.026 230 K HA -0.071 4.247 4.320 -0.003 0.000 0.208 230 K C 1.805 178.299 176.600 -0.178 0.000 1.048 230 K CA 1.529 57.682 56.287 -0.223 0.000 0.929 230 K CB -0.385 31.883 32.500 -0.385 0.000 0.713 230 K HN 0.451 nan 8.250 nan 0.000 0.439 231 L N 0.863 121.947 121.223 -0.232 0.000 2.127 231 L HA -0.190 4.149 4.340 -0.003 0.000 0.211 231 L C 2.274 179.127 176.870 -0.028 0.000 1.089 231 L CA 0.923 55.669 54.840 -0.158 0.000 0.757 231 L CB -0.368 41.582 42.059 -0.182 0.000 0.899 231 L HN 0.245 nan 8.230 nan 0.000 0.434 232 L N -0.674 120.576 121.223 0.045 0.000 2.056 232 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 232 L C 2.371 179.363 176.870 0.203 0.000 1.078 232 L CA 0.928 55.900 54.840 0.219 0.000 0.749 232 L CB -0.648 41.586 42.059 0.291 0.000 0.901 232 L HN 0.339 nan 8.230 nan 0.000 0.433 233 N N 0.054 118.835 118.700 0.135 0.000 2.069 233 N HA -0.159 4.579 4.740 -0.003 0.000 0.191 233 N C 1.899 177.466 175.510 0.095 0.000 1.031 233 N CA 1.262 54.398 53.050 0.145 0.000 0.852 233 N CB -0.580 37.948 38.487 0.068 0.000 1.018 233 N HN 0.066 nan 8.380 nan 0.000 0.423 234 V N 0.892 120.750 119.914 -0.094 0.000 2.380 234 V HA -0.208 3.910 4.120 -0.003 0.000 0.251 234 V C 2.381 178.417 176.094 -0.097 0.000 1.063 234 V CA 2.055 64.167 62.300 -0.314 0.000 1.055 234 V CB -1.273 30.188 31.823 -0.603 0.000 0.657 234 V HN 0.379 nan 8.190 nan 0.000 0.455 235 G N -0.810 107.995 108.800 0.008 0.000 2.433 235 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.216 235 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.216 235 G C 1.540 176.453 174.900 0.021 0.000 1.186 235 G CA 1.051 46.169 45.100 0.031 0.000 0.779 235 G HN 0.493 nan 8.290 nan 0.000 0.543 236 F N 1.549 121.448 119.950 -0.085 0.000 2.065 236 F HA -0.114 4.411 4.527 -0.003 0.000 0.298 236 F C 2.692 178.437 175.800 -0.091 0.000 1.112 236 F CA 2.303 60.143 58.000 -0.266 0.000 1.212 236 F CB -0.091 38.607 39.000 -0.503 0.000 0.975 236 F HN 0.042 nan 8.300 nan 0.000 0.476 237 K N -0.253 120.212 120.400 0.108 0.000 2.057 237 K HA -0.149 4.170 4.320 -0.003 0.000 0.206 237 K C 2.016 178.625 176.600 0.016 0.000 1.050 237 K CA 1.456 57.781 56.287 0.064 0.000 0.935 237 K CB -0.180 32.477 32.500 0.262 0.000 0.715 237 K HN 0.285 nan 8.250 nan 0.000 0.439 238 E N 0.351 120.564 120.200 0.022 0.000 2.107 238 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 238 E C 1.939 178.500 176.600 -0.065 0.000 0.982 238 E CA 0.851 57.267 56.400 0.027 0.000 0.809 238 E CB -0.100 29.631 29.700 0.051 0.000 0.756 238 E HN 0.266 nan 8.360 nan 0.000 0.459 239 A N 1.147 123.818 122.820 -0.248 0.000 1.930 239 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 239 A C 2.319 179.967 177.584 0.107 0.000 1.175 239 A CA 0.882 52.704 52.037 -0.359 0.000 0.627 239 A CB -0.654 17.960 19.000 -0.643 0.000 0.815 239 A HN 0.178 nan 8.150 nan 0.000 0.443 240 L N -0.635 120.613 121.223 0.042 0.000 2.265 240 L HA -0.145 4.193 4.340 -0.003 0.000 0.215 240 L C 2.151 179.036 176.870 0.024 0.000 1.117 240 L CA 1.149 56.013 54.840 0.040 0.000 0.782 240 L CB -0.270 41.721 42.059 -0.113 0.000 0.914 240 L HN 0.328 nan 8.230 nan 0.000 0.441 241 K N -0.406 120.016 120.400 0.038 0.000 2.504 241 K HA -0.099 4.219 4.320 -0.003 0.000 0.195 241 K C 0.791 177.433 176.600 0.070 0.000 1.036 241 K CA 0.666 56.983 56.287 0.050 0.000 0.984 241 K CB 0.058 32.598 32.500 0.067 0.000 0.788 241 K HN 0.332 nan 8.250 nan 0.000 0.488 242 D N -1.335 119.128 120.400 0.106 0.000 2.431 242 D HA 0.033 4.671 4.640 -0.003 0.000 0.227 242 D C -0.391 175.967 176.300 0.096 0.000 1.030 242 D CA 0.594 54.673 54.000 0.133 0.000 0.897 242 D CB 0.533 41.495 40.800 0.270 0.000 1.058 242 D HN -0.020 nan 8.370 nan 0.000 0.500 243 Y N 0.925 121.064 120.300 -0.268 0.000 2.624 243 Y HA 0.111 4.659 4.550 -0.003 0.000 0.334 243 Y C -1.215 174.399 175.900 -0.477 0.000 1.155 243 Y CA -1.357 56.450 58.100 -0.490 0.000 1.046 243 Y CB 1.314 39.236 38.460 -0.898 0.000 1.316 243 Y HN -0.230 nan 8.280 nan 0.000 0.457 244 D N 2.898 122.832 120.400 -0.777 0.000 2.767 244 D HA 0.014 4.653 4.640 -0.003 0.000 0.231 244 D C -0.545 175.521 176.300 -0.391 0.000 1.105 244 D CA 0.121 53.828 54.000 -0.488 0.000 1.024 244 D CB -1.006 39.531 40.800 -0.438 0.000 1.123 244 D HN 0.385 nan 8.370 nan 0.000 0.470 245 Y N 1.439 121.681 120.300 -0.097 0.000 2.597 245 Y HA -0.049 4.499 4.550 -0.003 0.000 0.336 245 Y C 1.696 177.541 175.900 -0.092 0.000 1.216 245 Y CA -0.236 57.791 58.100 -0.121 0.000 1.463 245 Y CB 0.550 38.784 38.460 -0.378 0.000 1.303 245 Y HN 0.267 nan 8.280 nan 0.000 0.576 246 N N 0.074 118.834 118.700 0.099 0.000 2.160 246 N HA 0.154 4.893 4.740 -0.003 0.000 0.226 246 N C -1.108 174.507 175.510 0.175 0.000 1.256 246 N CA -0.232 52.919 53.050 0.168 0.000 0.890 246 N CB 0.546 39.106 38.487 0.121 0.000 1.116 246 N HN 0.382 nan 8.380 nan 0.000 0.517 247 c N 0.257 118.819 118.600 -0.063 0.000 2.782 247 c HA 0.748 5.316 4.570 -0.003 0.000 0.328 247 c C -2.033 171.773 174.090 -0.474 0.000 1.145 247 c CA -0.937 55.372 56.329 -0.033 0.000 1.358 247 c CB -0.147 42.384 42.510 0.035 0.000 1.841 247 c HN 0.278 nan 8.230 nan 0.000 0.477 248 F N 4.455 124.362 119.950 -0.072 0.000 2.539 248 F HA 0.607 5.133 4.527 -0.003 0.000 0.318 248 F C -0.006 175.488 175.800 -0.511 0.000 1.135 248 F CA -0.750 57.026 58.000 -0.373 0.000 0.915 248 F CB 2.032 40.721 39.000 -0.518 0.000 1.176 248 F HN 0.331 nan 8.300 nan 0.000 0.440 249 V N 4.073 123.736 119.914 -0.418 0.000 2.398 249 V HA 0.397 4.515 4.120 -0.003 0.000 0.286 249 V C -0.752 175.057 176.094 -0.475 0.000 1.026 249 V CA -0.830 61.280 62.300 -0.317 0.000 0.868 249 V CB 1.302 33.042 31.823 -0.139 0.000 0.982 249 V HN 0.470 nan 8.190 nan 0.000 0.443 250 F N 3.120 123.111 119.950 0.069 0.000 2.402 250 F HA 0.655 5.180 4.527 -0.003 0.000 0.355 250 F C 0.455 176.253 175.800 -0.003 0.000 1.123 250 F CA -0.226 57.816 58.000 0.070 0.000 1.021 250 F CB 1.867 40.967 39.000 0.166 0.000 1.160 250 F HN 0.432 nan 8.300 nan 0.000 0.451 251 S N 2.296 118.060 115.700 0.106 0.000 2.536 251 S HA 0.437 4.905 4.470 -0.003 0.000 0.287 251 S C -1.043 173.554 174.600 -0.006 0.000 1.101 251 S CA -0.962 57.273 58.200 0.059 0.000 0.950 251 S CB 1.041 64.331 63.200 0.149 0.000 1.056 251 S HN 0.496 nan 8.310 nan 0.000 0.481 252 D N 2.348 122.751 120.400 0.005 0.000 2.339 252 D HA 0.137 4.776 4.640 -0.003 0.000 0.245 252 D C 1.850 178.092 176.300 -0.098 0.000 1.115 252 D CA -0.160 53.822 54.000 -0.030 0.000 0.917 252 D CB 1.400 42.184 40.800 -0.026 0.000 1.192 252 D HN 0.406 nan 8.370 nan 0.000 0.428 253 V N 0.031 119.868 119.914 -0.128 0.000 2.407 253 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 253 V C 1.436 177.568 176.094 0.063 0.000 1.055 253 V CA 1.750 63.966 62.300 -0.141 0.000 1.049 253 V CB -0.865 30.983 31.823 0.042 0.000 0.662 253 V HN 0.512 nan 8.190 nan 0.000 0.455 254 D N 0.266 120.604 120.400 -0.102 0.000 2.348 254 D HA 0.073 4.711 4.640 -0.003 0.000 0.248 254 D C 0.288 176.512 176.300 -0.126 0.000 1.142 254 D CA 0.300 54.162 54.000 -0.230 0.000 0.904 254 D CB -0.666 39.819 40.800 -0.525 0.000 0.901 254 D HN 0.492 nan 8.370 nan 0.000 0.523 255 L N 0.286 121.558 121.223 0.081 0.000 2.365 255 L HA 0.473 4.811 4.340 -0.003 0.000 0.273 255 L C -0.608 176.363 176.870 0.169 0.000 1.000 255 L CA -1.056 53.822 54.840 0.062 0.000 0.819 255 L CB 2.119 44.211 42.059 0.055 0.000 1.284 255 L HN -0.109 nan 8.230 nan 0.000 0.418 256 I N 3.695 124.282 120.570 0.028 0.000 2.533 256 I HA 0.418 4.586 4.170 -0.003 0.000 0.290 256 I C -2.446 173.635 176.117 -0.061 0.000 1.056 256 I CA -2.200 59.059 61.300 -0.069 0.000 1.057 256 I CB 2.202 40.099 38.000 -0.172 0.000 1.240 256 I HN 0.281 nan 8.210 nan 0.000 0.423 257 P HA 0.361 nan 4.420 nan 0.000 0.279 257 P C -0.188 177.076 177.300 -0.060 0.000 1.239 257 P CA -0.471 62.625 63.100 -0.006 0.000 0.789 257 P CB 1.336 33.070 31.700 0.056 0.000 0.933 258 M N 1.488 121.081 119.600 -0.012 0.000 2.419 258 M HA 0.174 4.652 4.480 -0.003 0.000 0.252 258 M C 0.273 176.573 176.300 0.001 0.000 1.143 258 M CA 0.363 55.652 55.300 -0.018 0.000 0.985 258 M CB -0.347 32.271 32.600 0.029 0.000 1.489 258 M HN 0.428 nan 8.290 nan 0.000 0.484 259 N N 0.609 119.320 118.700 0.017 0.000 2.697 259 N HA 0.012 4.750 4.740 -0.003 0.000 0.271 259 N C -0.421 175.130 175.510 0.068 0.000 1.149 259 N CA -0.236 52.844 53.050 0.050 0.000 0.939 259 N CB 1.019 39.544 38.487 0.063 0.000 1.534 259 N HN 0.046 nan 8.380 nan 0.000 0.556 260 D N 1.678 122.104 120.400 0.042 0.000 2.403 260 D HA -0.137 4.502 4.640 -0.003 0.000 0.227 260 D C 0.613 176.913 176.300 -0.001 0.000 0.995 260 D CA 0.970 54.966 54.000 -0.008 0.000 0.928 260 D CB -0.154 40.605 40.800 -0.069 0.000 0.887 260 D HN 0.615 nan 8.370 nan 0.000 0.529 261 H N -0.700 118.388 119.070 0.030 0.000 2.556 261 H HA 0.132 4.686 4.556 -0.003 0.000 0.268 261 H C 0.221 175.600 175.328 0.084 0.000 0.996 261 H CA 0.293 56.373 56.048 0.053 0.000 1.157 261 H CB -0.059 29.729 29.762 0.042 0.000 1.355 261 H HN -0.007 nan 8.280 nan 0.000 0.597 262 N N 1.295 120.101 118.700 0.176 0.000 3.188 262 N HA -0.015 4.723 4.740 -0.003 0.000 0.279 262 N C -0.885 174.768 175.510 0.238 0.000 1.213 262 N CA -0.148 53.003 53.050 0.169 0.000 1.138 262 N CB -0.189 38.383 38.487 0.142 0.000 1.417 262 N HN 0.052 nan 8.380 nan 0.000 0.526 263 T N 2.288 116.984 114.554 0.237 0.000 2.871 263 T HA -0.072 4.276 4.350 -0.003 0.000 0.296 263 T C 0.394 175.285 174.700 0.319 0.000 0.998 263 T CA 0.247 62.492 62.100 0.242 0.000 1.162 263 T CB 0.070 69.032 68.868 0.156 0.000 0.947 263 T HN 0.212 nan 8.240 nan 0.000 0.536 264 Y N 4.496 124.802 120.300 0.010 0.000 2.889 264 Y HA 0.197 4.745 4.550 -0.003 0.000 0.367 264 Y C 1.300 177.193 175.900 -0.010 0.000 1.197 264 Y CA -0.798 57.305 58.100 0.006 0.000 1.993 264 Y CB -0.905 37.525 38.460 -0.050 0.000 2.112 264 Y HN 0.595 nan 8.280 nan 0.000 0.413 265 R N -1.776 118.779 120.500 0.092 0.000 2.885 265 R HA 0.815 5.153 4.340 -0.003 0.000 0.260 265 R C -1.240 175.110 176.300 0.083 0.000 1.107 265 R CA -0.827 55.226 56.100 -0.078 0.000 0.978 265 R CB 0.472 30.436 30.300 -0.560 0.000 1.227 265 R HN 0.100 nan 8.270 nan 0.000 0.473 266 c N 0.453 119.054 118.600 0.003 0.000 2.382 266 c HA 0.679 5.247 4.570 -0.003 0.000 0.363 266 c C -0.509 173.635 174.090 0.090 0.000 1.213 266 c CA -0.239 56.209 56.329 0.198 0.000 2.363 266 c CB -0.065 42.556 42.510 0.184 0.000 2.397 266 c HN 0.552 nan 8.230 nan 0.000 0.573 267 F N 0.039 120.046 119.950 0.095 0.000 2.782 267 F HA 0.383 4.908 4.527 -0.003 0.000 0.366 267 F C 1.652 177.515 175.800 0.105 0.000 1.171 267 F CA -0.552 57.504 58.000 0.094 0.000 1.064 267 F CB 0.361 39.411 39.000 0.084 0.000 1.449 267 F HN 0.553 nan 8.300 nan 0.000 0.520 268 S N -0.848 115.030 115.700 0.296 0.000 2.442 268 S HA -0.018 4.451 4.470 -0.003 0.000 0.236 268 S C 0.350 175.054 174.600 0.173 0.000 1.007 268 S CA 0.861 59.174 58.200 0.189 0.000 0.965 268 S CB -0.240 63.051 63.200 0.153 0.000 0.773 268 S HN 0.527 nan 8.310 nan 0.000 0.504 269 Q N 0.649 120.570 119.800 0.202 0.000 2.528 269 Q HA 0.569 4.908 4.340 -0.003 0.000 0.289 269 Q C -3.114 173.003 176.000 0.196 0.000 1.091 269 Q CA -2.476 53.418 55.803 0.151 0.000 0.797 269 Q CB 1.119 29.920 28.738 0.104 0.000 1.466 269 Q HN 0.064 nan 8.270 nan 0.000 0.436 270 P HA 0.081 nan 4.420 nan 0.000 0.266 270 P C -0.499 176.985 177.300 0.307 0.000 1.195 270 P CA 0.241 63.499 63.100 0.263 0.000 0.768 270 P CB 0.577 32.384 31.700 0.179 0.000 0.838 271 R N 2.286 122.984 120.500 0.330 0.000 2.338 271 R HA 0.256 4.595 4.340 -0.003 0.000 0.317 271 R C -0.284 176.093 176.300 0.129 0.000 0.968 271 R CA -0.453 55.740 56.100 0.154 0.000 0.849 271 R CB 0.777 31.049 30.300 -0.047 0.000 1.128 271 R HN 0.671 nan 8.270 nan 0.000 0.448 272 H N 5.295 124.340 119.070 -0.041 0.000 2.597 272 H HA 0.194 4.749 4.556 -0.003 0.000 0.303 272 H C 0.677 175.877 175.328 -0.213 0.000 1.057 272 H CA -0.276 55.609 56.048 -0.272 0.000 1.261 272 H CB 0.811 30.492 29.762 -0.134 0.000 1.397 272 H HN 0.598 nan 8.280 nan 0.000 0.461 273 I N 2.857 123.155 120.570 -0.454 0.000 2.364 273 I HA -0.158 4.010 4.170 -0.003 0.000 0.241 273 I C 1.476 177.346 176.117 -0.413 0.000 1.082 273 I CA 0.480 61.544 61.300 -0.392 0.000 1.401 273 I CB -0.132 37.620 38.000 -0.412 0.000 1.126 273 I HN 0.525 nan 8.210 nan 0.000 0.429 274 S N 1.505 116.939 115.700 -0.443 0.000 3.911 274 S HA 0.066 4.534 4.470 -0.003 0.000 0.188 274 S C 1.057 175.429 174.600 -0.380 0.000 1.147 274 S CA -0.316 57.707 58.200 -0.294 0.000 0.961 274 S CB -0.425 62.686 63.200 -0.147 0.000 1.582 274 S HN 0.139 nan 8.310 nan 0.000 0.458 275 V N 1.135 120.862 119.914 -0.311 0.000 2.488 275 V HA 0.163 4.281 4.120 -0.003 0.000 0.246 275 V C 1.466 177.558 176.094 -0.004 0.000 1.046 275 V CA 1.481 63.684 62.300 -0.161 0.000 1.053 275 V CB -0.684 31.079 31.823 -0.099 0.000 0.679 275 V HN 0.942 nan 8.190 nan 0.000 0.458 276 A N 0.429 123.249 122.820 -0.000 0.000 2.545 276 A HA 0.711 5.029 4.320 -0.003 0.000 0.300 276 A C -0.515 177.012 177.584 -0.095 0.000 1.252 276 A CA -0.393 51.672 52.037 0.047 0.000 0.753 276 A CB 0.481 19.584 19.000 0.171 0.000 1.144 276 A HN 0.296 nan 8.150 nan 0.000 0.457 277 M N 2.194 121.646 119.600 -0.247 0.000 2.264 277 M HA 0.193 4.671 4.480 -0.003 0.000 0.352 277 M C 1.035 176.741 176.300 -0.990 0.000 1.173 277 M CA -0.707 54.267 55.300 -0.542 0.000 1.075 277 M CB 1.379 33.653 32.600 -0.543 0.000 1.621 277 M HN 0.864 nan 8.290 nan 0.000 0.457 278 D N 3.180 122.771 120.400 -1.348 0.000 2.133 278 D HA -0.249 4.389 4.640 -0.003 0.000 0.192 278 D C 1.106 177.004 176.300 -0.670 0.000 1.001 278 D CA 1.974 55.051 54.000 -1.538 0.000 0.844 278 D CB -0.368 40.045 40.800 -0.644 0.000 0.944 278 D HN 0.531 nan 8.370 nan 0.000 0.447 279 K N -0.192 119.880 120.400 -0.546 0.000 2.555 279 K HA 0.071 4.389 4.320 -0.003 0.000 0.193 279 K C 0.840 177.353 176.600 -0.146 0.000 1.032 279 K CA 0.477 56.553 56.287 -0.352 0.000 1.004 279 K CB -1.098 31.170 32.500 -0.386 0.000 0.804 279 K HN 0.388 nan 8.250 nan 0.000 0.496 280 F N 0.459 120.261 119.950 -0.245 0.000 2.791 280 F HA 0.310 4.836 4.527 -0.002 0.000 0.308 280 F C 0.812 176.529 175.800 -0.138 0.000 1.138 280 F CA -0.740 57.149 58.000 -0.184 0.000 1.294 280 F CB 0.863 39.731 39.000 -0.220 0.000 0.975 280 F HN 0.250 nan 8.300 nan 0.000 0.512 281 G N 0.375 109.197 108.800 0.036 0.000 2.225 281 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.267 281 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.267 281 G C 0.300 175.348 174.900 0.247 0.000 1.024 281 G CA 0.237 45.416 45.100 0.131 0.000 0.784 281 G HN 0.517 nan 8.290 nan 0.000 0.507 282 F N -1.260 118.705 119.950 0.025 0.000 3.093 282 F HA -0.232 4.294 4.527 -0.003 0.000 0.287 282 F C 1.170 176.981 175.800 0.018 0.000 0.882 282 F CA 1.406 59.411 58.000 0.008 0.000 1.063 282 F CB -2.095 36.899 39.000 -0.010 0.000 1.097 282 F HN 1.092 nan 8.300 nan 0.000 0.604 283 S N -0.908 114.870 115.700 0.131 0.000 2.568 283 S HA 0.779 5.247 4.470 -0.003 0.000 0.293 283 S C -0.675 173.949 174.600 0.040 0.000 1.089 283 S CA -1.232 57.019 58.200 0.084 0.000 0.945 283 S CB 2.478 65.714 63.200 0.060 0.000 1.077 283 S HN 0.258 nan 8.310 nan 0.000 0.485 284 L N 2.640 123.876 121.223 0.022 0.000 2.410 284 L HA 0.420 4.759 4.340 -0.003 0.000 0.273 284 L C -1.739 175.053 176.870 -0.130 0.000 1.152 284 L CA -1.564 53.265 54.840 -0.018 0.000 0.855 284 L CB 0.242 42.322 42.059 0.035 0.000 1.129 284 L HN 0.523 nan 8.230 nan 0.000 0.463 285 P HA -0.091 nan 4.420 nan 0.000 0.218 285 P C -1.603 175.655 177.300 -0.069 0.000 1.148 285 P CA 1.392 64.258 63.100 -0.390 0.000 0.822 285 P CB 0.010 31.190 31.700 -0.867 0.000 0.784 286 Y N -8.715 111.522 120.300 -0.106 0.000 2.661 286 Y HA 0.234 4.783 4.550 -0.002 0.000 0.339 286 Y C 0.735 176.622 175.900 -0.022 0.000 1.186 286 Y CA -1.145 56.915 58.100 -0.067 0.000 1.137 286 Y CB -0.196 38.205 38.460 -0.098 0.000 1.354 286 Y HN -0.459 nan 8.280 nan 0.000 0.469 287 V N 0.846 120.817 119.914 0.096 0.000 2.688 287 V HA -0.257 3.861 4.120 -0.003 0.000 0.256 287 V C 1.432 177.497 176.094 -0.048 0.000 1.084 287 V CA 2.295 64.621 62.300 0.043 0.000 1.103 287 V CB -0.659 31.204 31.823 0.066 0.000 0.688 287 V HN 0.873 nan 8.190 nan 0.000 0.480 288 Q N -1.118 118.609 119.800 -0.123 0.000 2.201 288 Q HA 0.130 4.468 4.340 -0.003 0.000 0.217 288 Q C 0.046 175.703 176.000 -0.572 0.000 0.860 288 Q CA -0.365 54.977 55.803 -0.767 0.000 0.984 288 Q CB -0.149 28.030 28.738 -0.932 0.000 1.095 288 Q HN 0.632 nan 8.270 nan 0.000 0.477 289 Y N 0.624 120.519 120.300 -0.675 0.000 2.359 289 Y HA 0.223 4.771 4.550 -0.003 0.000 0.334 289 Y C -0.580 174.975 175.900 -0.574 0.000 1.058 289 Y CA -1.019 56.587 58.100 -0.824 0.000 1.244 289 Y CB 0.446 38.261 38.460 -1.074 0.000 1.187 289 Y HN 0.070 nan 8.280 nan 0.000 0.510 290 F N 5.124 124.348 119.950 -1.209 0.000 2.733 290 F HA 0.496 5.021 4.527 -0.003 0.000 0.380 290 F C 0.304 175.571 175.800 -0.888 0.000 1.324 290 F CA -0.549 56.810 58.000 -1.067 0.000 1.178 290 F CB 0.065 38.817 39.000 -0.414 0.000 1.093 290 F HN 0.609 nan 8.300 nan 0.000 0.512 291 G N -0.488 107.453 108.800 -1.433 0.000 2.491 291 G HA2 0.509 4.467 3.960 -0.003 0.000 0.327 291 G HA3 0.509 4.467 3.960 -0.003 0.000 0.327 291 G C 0.584 175.350 174.900 -0.224 0.000 1.189 291 G CA 0.057 44.709 45.100 -0.746 0.000 0.956 291 G HN 0.872 nan 8.290 nan 0.000 0.491 292 G N -1.465 107.302 108.800 -0.054 0.000 4.315 292 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.280 292 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.280 292 G C -0.157 174.724 174.900 -0.031 0.000 1.649 292 G CA 0.483 45.596 45.100 0.021 0.000 1.108 292 G HN 1.676 nan 8.290 nan 0.000 0.667 293 V N 1.888 121.754 119.914 -0.081 0.000 2.577 293 V HA 0.754 4.873 4.120 -0.003 0.000 0.303 293 V C 0.087 176.051 176.094 -0.217 0.000 1.042 293 V CA 0.326 62.555 62.300 -0.118 0.000 0.872 293 V CB 1.597 33.350 31.823 -0.116 0.000 0.998 293 V HN 1.696 nan 8.190 nan 0.000 0.423 294 S N 3.078 118.687 115.700 -0.152 0.000 2.638 294 S HA 0.988 5.456 4.470 -0.003 0.000 0.274 294 S C -0.772 173.872 174.600 0.074 0.000 1.157 294 S CA -0.429 57.678 58.200 -0.156 0.000 0.826 294 S CB 2.347 65.252 63.200 -0.492 0.000 1.139 294 S HN 1.534 nan 8.310 nan 0.000 0.474 295 A N 0.550 123.467 122.820 0.162 0.000 2.422 295 A HA 0.846 5.165 4.320 -0.003 0.000 0.302 295 A C -1.709 176.109 177.584 0.390 0.000 1.041 295 A CA -0.608 51.569 52.037 0.233 0.000 0.708 295 A CB 1.003 20.077 19.000 0.124 0.000 1.257 295 A HN 0.720 nan 8.150 nan 0.000 0.414 296 L N 1.164 122.650 121.223 0.438 0.000 2.409 296 L HA 0.598 4.936 4.340 -0.003 0.000 0.262 296 L C 0.711 177.827 176.870 0.409 0.000 0.992 296 L CA -0.166 54.939 54.840 0.442 0.000 0.817 296 L CB 2.254 44.630 42.059 0.528 0.000 1.350 296 L HN 0.848 nan 8.230 nan 0.000 0.411 297 S N 0.523 116.435 115.700 0.352 0.000 2.614 297 S HA 0.266 4.735 4.470 -0.003 0.000 0.265 297 S C 1.044 175.906 174.600 0.436 0.000 1.303 297 S CA -0.402 58.012 58.200 0.356 0.000 1.000 297 S CB 0.990 64.346 63.200 0.261 0.000 0.935 297 S HN 0.700 nan 8.310 nan 0.000 0.551 298 K N 0.194 120.910 120.400 0.525 0.000 2.044 298 K HA -0.241 4.077 4.320 -0.003 0.000 0.210 298 K C 2.184 178.995 176.600 0.351 0.000 1.049 298 K CA 1.796 58.423 56.287 0.567 0.000 0.927 298 K CB -0.346 32.485 32.500 0.551 0.000 0.713 298 K HN 0.592 nan 8.250 nan 0.000 0.443 299 Q N 0.986 120.943 119.800 0.262 0.000 2.045 299 Q HA -0.201 4.138 4.340 -0.003 0.000 0.206 299 Q C 2.030 178.112 176.000 0.137 0.000 0.991 299 Q CA 1.969 57.874 55.803 0.170 0.000 0.851 299 Q CB -0.256 28.565 28.738 0.138 0.000 0.911 299 Q HN 0.409 nan 8.270 nan 0.000 0.418 300 Q N -1.320 118.581 119.800 0.168 0.000 2.096 300 Q HA -0.162 4.176 4.340 -0.003 0.000 0.204 300 Q C 1.849 177.914 176.000 0.108 0.000 0.982 300 Q CA 1.450 57.334 55.803 0.136 0.000 0.850 300 Q CB -0.298 28.550 28.738 0.183 0.000 0.901 300 Q HN 0.335 nan 8.270 nan 0.000 0.422 301 F N 0.729 120.642 119.950 -0.062 0.000 2.102 301 F HA -0.229 4.296 4.527 -0.003 0.000 0.298 301 F C 1.727 177.308 175.800 -0.365 0.000 1.105 301 F CA 0.972 58.788 58.000 -0.307 0.000 1.239 301 F CB -0.245 38.446 39.000 -0.514 0.000 0.991 301 F HN 0.029 nan 8.300 nan 0.000 0.474 302 L N -0.050 121.052 121.223 -0.202 0.000 2.012 302 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 302 L C 2.875 179.623 176.870 -0.204 0.000 1.073 302 L CA 2.117 56.828 54.840 -0.216 0.000 0.748 302 L CB -1.806 40.254 42.059 0.002 0.000 0.891 302 L HN 0.320 nan 8.230 nan 0.000 0.431 303 S N -0.240 115.393 115.700 -0.112 0.000 2.392 303 S HA -0.195 4.274 4.470 -0.003 0.000 0.232 303 S C 1.702 176.225 174.600 -0.128 0.000 1.041 303 S CA 1.726 59.875 58.200 -0.086 0.000 1.026 303 S CB -0.365 62.815 63.200 -0.034 0.000 0.845 303 S HN 0.517 nan 8.310 nan 0.000 0.465 304 I N -1.248 119.199 120.570 -0.205 0.000 3.875 304 I HA 0.360 4.528 4.170 -0.003 0.000 0.329 304 I C 0.580 176.529 176.117 -0.280 0.000 1.295 304 I CA 0.196 61.376 61.300 -0.199 0.000 1.129 304 I CB -0.743 37.158 38.000 -0.165 0.000 1.008 304 I HN 0.378 nan 8.210 nan 0.000 0.413 305 N N 1.880 120.365 118.700 -0.357 0.000 2.754 305 N HA -0.185 4.553 4.740 -0.003 0.000 0.248 305 N C 0.856 176.033 175.510 -0.555 0.000 1.093 305 N CA 0.190 53.022 53.050 -0.363 0.000 0.699 305 N CB -1.029 37.335 38.487 -0.204 0.000 1.016 305 N HN 0.921 nan 8.380 nan 0.000 0.552 306 G N -0.455 107.696 108.800 -1.081 0.000 2.566 306 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.280 306 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.280 306 G C -0.347 174.038 174.900 -0.860 0.000 1.225 306 G CA 0.586 44.593 45.100 -1.821 0.000 0.966 306 G HN 0.308 nan 8.290 nan 0.000 0.560 307 F N 2.658 122.328 119.950 -0.467 0.000 2.541 307 F HA 0.646 5.171 4.527 -0.003 0.000 0.331 307 F C -1.520 174.171 175.800 -0.181 0.000 1.057 307 F CA -2.229 55.612 58.000 -0.266 0.000 0.975 307 F CB 1.343 40.217 39.000 -0.210 0.000 1.246 307 F HN 0.312 nan 8.300 nan 0.000 0.484 308 P HA 0.100 nan 4.420 nan 0.000 0.269 308 P C -0.409 176.929 177.300 0.063 0.000 1.215 308 P CA 0.060 63.221 63.100 0.103 0.000 0.780 308 P CB 1.081 32.898 31.700 0.195 0.000 0.898 309 N N 1.154 119.896 118.700 0.070 0.000 2.181 309 N HA 0.050 4.788 4.740 -0.003 0.000 0.207 309 N C 0.622 176.081 175.510 -0.086 0.000 1.182 309 N CA 0.215 53.234 53.050 -0.052 0.000 0.893 309 N CB 0.049 38.537 38.487 0.002 0.000 1.032 309 N HN 0.471 nan 8.380 nan 0.000 0.513 310 N N -0.251 118.531 118.700 0.135 0.000 2.336 310 N HA 0.038 4.776 4.740 -0.003 0.000 0.189 310 N C -0.627 175.006 175.510 0.204 0.000 1.113 310 N CA -0.007 53.172 53.050 0.215 0.000 0.858 310 N CB 0.212 38.859 38.487 0.267 0.000 0.970 310 N HN 0.089 nan 8.380 nan 0.000 0.471 311 Y N 0.086 120.341 120.300 -0.076 0.000 2.636 311 Y HA 0.113 4.662 4.550 -0.003 0.000 0.341 311 Y C -0.473 175.066 175.900 -0.601 0.000 1.169 311 Y CA -0.980 57.051 58.100 -0.114 0.000 1.498 311 Y CB -0.631 37.762 38.460 -0.112 0.000 1.362 311 Y HN 0.092 nan 8.280 nan 0.000 0.494 312 W N 2.688 123.470 121.300 -0.864 0.000 1.564 312 W HA 0.415 5.073 4.660 -0.003 0.000 0.448 312 W C 1.209 177.073 176.519 -1.091 0.000 0.601 312 W CA 0.341 57.125 57.345 -0.934 0.000 2.326 312 W CB 0.081 29.074 29.460 -0.778 0.000 1.355 312 W HN 0.831 nan 8.180 nan 0.000 0.382 313 G N -0.277 108.169 108.800 -0.590 0.000 2.217 313 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.246 313 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.246 313 G C 0.505 175.268 174.900 -0.229 0.000 0.990 313 G CA 0.129 45.050 45.100 -0.299 0.000 0.627 313 G HN 0.520 nan 8.290 nan 0.000 0.522 314 W N 0.959 122.291 121.300 0.053 0.000 3.345 314 W HA 0.575 5.234 4.660 -0.001 0.000 0.282 314 W C 1.203 177.608 176.519 -0.191 0.000 1.302 314 W CA -0.929 56.392 57.345 -0.039 0.000 1.724 314 W CB -0.816 28.602 29.460 -0.071 0.000 1.104 314 W HN 1.510 nan 8.180 nan 0.000 0.694 315 G N 0.627 109.435 108.800 0.013 0.000 2.825 315 G HA2 0.296 4.254 3.960 -0.003 0.000 0.684 315 G HA3 0.296 4.254 3.960 -0.003 0.000 0.684 315 G C 0.766 175.478 174.900 -0.313 0.000 1.528 315 G CA 0.591 45.628 45.100 -0.104 0.000 0.963 315 G HN 1.583 nan 8.290 nan 0.000 0.577 316 G N -0.372 108.340 108.800 -0.146 0.000 2.231 316 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.206 316 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.206 316 G C 1.226 176.008 174.900 -0.196 0.000 0.996 316 G CA 1.254 46.346 45.100 -0.013 0.000 0.645 316 G HN 2.072 nan 8.290 nan 0.000 0.498 317 E N 2.106 122.003 120.200 -0.505 0.000 2.118 317 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 317 E C 1.674 177.961 176.600 -0.520 0.000 0.992 317 E CA 1.962 57.783 56.400 -0.965 0.000 0.804 317 E CB -0.581 28.708 29.700 -0.685 0.000 0.741 317 E HN 0.599 nan 8.360 nan 0.000 0.458 318 D N 0.534 120.759 120.400 -0.292 0.000 2.277 318 D HA -0.139 4.500 4.640 -0.003 0.000 0.208 318 D C 1.237 177.481 176.300 -0.093 0.000 0.962 318 D CA 0.610 54.480 54.000 -0.217 0.000 0.865 318 D CB -0.321 40.362 40.800 -0.196 0.000 0.939 318 D HN 0.115 nan 8.370 nan 0.000 0.510 319 D N 1.009 121.393 120.400 -0.026 0.000 2.162 319 D HA -0.140 4.498 4.640 -0.003 0.000 0.203 319 D C 1.697 178.032 176.300 0.058 0.000 0.967 319 D CA 0.664 54.711 54.000 0.078 0.000 0.840 319 D CB -0.123 40.778 40.800 0.169 0.000 0.972 319 D HN 0.280 nan 8.370 nan 0.000 0.482 320 D N 1.130 121.503 120.400 -0.044 0.000 2.092 320 D HA -0.144 4.494 4.640 -0.003 0.000 0.193 320 D C 2.333 178.604 176.300 -0.048 0.000 0.994 320 D CA 0.704 54.691 54.000 -0.021 0.000 0.828 320 D CB -0.044 40.642 40.800 -0.191 0.000 0.963 320 D HN 0.178 nan 8.370 nan 0.000 0.450 321 I N 0.060 120.541 120.570 -0.149 0.000 2.194 321 I HA -0.299 3.869 4.170 -0.003 0.000 0.246 321 I C 2.504 178.509 176.117 -0.187 0.000 1.093 321 I CA 1.090 62.300 61.300 -0.151 0.000 1.355 321 I CB -0.496 37.325 38.000 -0.299 0.000 1.046 321 I HN 0.133 nan 8.210 nan 0.000 0.413 322 Y N 2.105 122.234 120.300 -0.285 0.000 2.293 322 Y HA -0.221 4.328 4.550 -0.003 0.000 0.291 322 Y C 2.345 178.074 175.900 -0.284 0.000 1.137 322 Y CA 1.540 59.422 58.100 -0.365 0.000 1.202 322 Y CB -0.223 38.097 38.460 -0.232 0.000 0.990 322 Y HN 0.183 nan 8.280 nan 0.000 0.537 323 N N 0.367 118.997 118.700 -0.117 0.000 2.142 323 N HA -0.124 4.614 4.740 -0.003 0.000 0.186 323 N C 1.831 177.161 175.510 -0.300 0.000 1.023 323 N CA 1.420 54.325 53.050 -0.242 0.000 0.852 323 N CB -0.339 38.134 38.487 -0.024 0.000 0.998 323 N HN 0.424 nan 8.380 nan 0.000 0.424 324 R N 0.649 121.092 120.500 -0.095 0.000 2.091 324 R HA -0.020 4.318 4.340 -0.003 0.000 0.238 324 R C 2.205 178.443 176.300 -0.103 0.000 1.136 324 R CA 0.851 56.952 56.100 0.002 0.000 0.959 324 R CB -0.481 29.814 30.300 -0.009 0.000 0.856 324 R HN 0.248 nan 8.270 nan 0.000 0.437 325 L N 0.080 121.142 121.223 -0.268 0.000 2.093 325 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 325 L C 2.713 179.394 176.870 -0.315 0.000 1.085 325 L CA 1.056 55.715 54.840 -0.301 0.000 0.755 325 L CB -0.620 41.165 42.059 -0.456 0.000 0.904 325 L HN 0.213 nan 8.230 nan 0.000 0.435 326 A N 0.061 122.600 122.820 -0.469 0.000 1.898 326 A HA -0.168 4.151 4.320 -0.003 0.000 0.216 326 A C 2.134 179.566 177.584 -0.254 0.000 1.181 326 A CA 1.296 53.067 52.037 -0.443 0.000 0.620 326 A CB -0.827 17.806 19.000 -0.613 0.000 0.819 326 A HN 0.332 nan 8.150 nan 0.000 0.442 327 F N -0.401 119.476 119.950 -0.121 0.000 2.216 327 F HA -0.099 4.426 4.527 -0.003 0.000 0.300 327 F C 2.061 177.816 175.800 -0.075 0.000 1.085 327 F CA 0.530 58.481 58.000 -0.081 0.000 1.326 327 F CB 0.119 39.077 39.000 -0.069 0.000 1.027 327 F HN 0.045 nan 8.300 nan 0.000 0.497 328 R N 0.751 121.303 120.500 0.086 0.000 2.423 328 R HA 0.146 4.484 4.340 -0.003 0.000 0.248 328 R C 1.178 177.477 176.300 -0.002 0.000 1.019 328 R CA 0.599 56.715 56.100 0.026 0.000 1.119 328 R CB -0.679 29.618 30.300 -0.006 0.000 1.176 328 R HN 0.363 nan 8.270 nan 0.000 0.526 329 G N 1.248 110.044 108.800 -0.007 0.000 2.168 329 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.257 329 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.257 329 G C 0.207 175.086 174.900 -0.035 0.000 0.997 329 G CA 0.605 45.695 45.100 -0.017 0.000 0.708 329 G HN 0.283 nan 8.290 nan 0.000 0.520 330 M N 0.173 119.731 119.600 -0.070 0.000 2.654 330 M HA 0.642 5.120 4.480 -0.003 0.000 0.310 330 M C 0.673 176.899 176.300 -0.124 0.000 1.211 330 M CA -0.283 54.974 55.300 -0.073 0.000 0.947 330 M CB 2.111 34.669 32.600 -0.070 0.000 1.647 330 M HN 0.436 nan 8.290 nan 0.000 0.481 331 S N -0.214 115.434 115.700 -0.086 0.000 2.745 331 S HA 0.808 5.276 4.470 -0.003 0.000 0.306 331 S C -0.847 173.718 174.600 -0.058 0.000 1.137 331 S CA -0.956 57.187 58.200 -0.095 0.000 0.900 331 S CB 1.492 64.675 63.200 -0.029 0.000 1.176 331 S HN 0.435 nan 8.310 nan 0.000 0.520 332 V N 1.484 121.397 119.914 -0.002 0.000 2.472 332 V HA 0.688 4.806 4.120 -0.003 0.000 0.290 332 V C 0.146 176.310 176.094 0.118 0.000 1.037 332 V CA -0.509 61.852 62.300 0.101 0.000 0.908 332 V CB 1.480 33.435 31.823 0.220 0.000 0.985 332 V HN 0.947 nan 8.190 nan 0.000 0.454 333 S N 4.999 120.769 115.700 0.116 0.000 2.475 333 S HA 0.736 5.205 4.470 -0.003 0.000 0.298 333 S C -0.511 174.074 174.600 -0.024 0.000 1.119 333 S CA -0.706 57.510 58.200 0.026 0.000 1.085 333 S CB 0.721 63.907 63.200 -0.024 0.000 1.028 333 S HN 0.742 nan 8.310 nan 0.000 0.489 334 R N 2.957 123.427 120.500 -0.050 0.000 2.673 334 R HA 0.545 4.883 4.340 -0.003 0.000 0.281 334 R C -2.554 173.683 176.300 -0.105 0.000 0.991 334 R CA -1.846 54.213 56.100 -0.068 0.000 0.896 334 R CB 1.920 32.240 30.300 0.033 0.000 1.201 334 R HN 0.510 nan 8.270 nan 0.000 0.457 335 P HA 0.058 nan 4.420 nan 0.000 0.276 335 P C -1.078 176.205 177.300 -0.029 0.000 1.261 335 P CA -0.489 62.566 63.100 -0.075 0.000 0.800 335 P CB 0.608 32.269 31.700 -0.066 0.000 1.066 336 N N -0.813 117.885 118.700 -0.004 0.000 2.381 336 N HA 0.166 4.904 4.740 -0.003 0.000 0.254 336 N C 1.218 176.734 175.510 0.010 0.000 1.264 336 N CA -0.522 52.532 53.050 0.005 0.000 0.942 336 N CB 0.530 39.021 38.487 0.006 0.000 1.190 336 N HN 0.306 nan 8.380 nan 0.000 0.495 337 A N 0.924 123.754 122.820 0.018 0.000 1.892 337 A HA -0.158 4.161 4.320 -0.003 0.000 0.218 337 A C 2.146 179.749 177.584 0.031 0.000 1.188 337 A CA 1.739 53.796 52.037 0.033 0.000 0.631 337 A CB -1.052 17.969 19.000 0.034 0.000 0.822 337 A HN 0.522 nan 8.150 nan 0.000 0.447 338 V N 0.383 120.300 119.914 0.005 0.000 2.221 338 V HA -0.250 3.868 4.120 -0.003 0.000 0.240 338 V C 2.490 178.584 176.094 -0.000 0.000 1.041 338 V CA 2.063 64.355 62.300 -0.013 0.000 0.991 338 V CB -0.960 30.842 31.823 -0.035 0.000 0.634 338 V HN 0.779 nan 8.190 nan 0.000 0.450 339 I N 1.116 121.685 120.570 -0.002 0.000 2.567 339 I HA -0.017 4.151 4.170 -0.003 0.000 0.257 339 I C 1.635 177.777 176.117 0.040 0.000 1.184 339 I CA 1.951 63.263 61.300 0.020 0.000 1.451 339 I CB -0.839 37.179 38.000 0.030 0.000 1.089 339 I HN 0.188 nan 8.210 nan 0.000 0.441 340 G N 1.779 110.595 108.800 0.027 0.000 3.678 340 G HA2 0.205 4.163 3.960 -0.003 0.000 0.287 340 G HA3 0.205 4.163 3.960 -0.003 0.000 0.287 340 G C 0.130 175.055 174.900 0.040 0.000 1.280 340 G CA -0.536 44.574 45.100 0.015 0.000 1.118 340 G HN 0.314 nan 8.290 nan 0.000 0.563 341 K N -0.160 120.291 120.400 0.085 0.000 2.143 341 K HA 0.586 4.904 4.320 -0.003 0.000 0.272 341 K C -0.670 175.997 176.600 0.112 0.000 1.001 341 K CA -0.424 55.971 56.287 0.181 0.000 0.915 341 K CB 1.643 34.295 32.500 0.254 0.000 1.047 341 K HN 0.142 nan 8.250 nan 0.000 0.458 342 C N 1.297 120.629 119.300 0.054 0.000 3.090 342 C HA 0.502 4.961 4.460 -0.003 0.000 0.305 342 C C -0.691 174.231 174.990 -0.113 0.000 1.292 342 C CA -0.989 58.011 59.018 -0.030 0.000 1.482 342 C CB 1.896 29.595 27.740 -0.068 0.000 1.897 342 C HN 0.765 nan 8.230 nan 0.000 0.469 343 R N 1.614 122.065 120.500 -0.081 0.000 2.732 343 R HA 0.567 4.906 4.340 -0.003 0.000 0.278 343 R C -0.786 175.427 176.300 -0.146 0.000 0.976 343 R CA -0.532 55.520 56.100 -0.081 0.000 0.963 343 R CB 1.824 32.175 30.300 0.085 0.000 1.150 343 R HN 0.752 nan 8.270 nan 0.000 0.478 344 M N 3.699 123.156 119.600 -0.239 0.000 2.268 344 M HA 0.359 4.837 4.480 -0.003 0.000 0.344 344 M C -0.376 175.591 176.300 -0.554 0.000 1.106 344 M CA -0.666 54.419 55.300 -0.358 0.000 1.010 344 M CB 0.980 33.344 32.600 -0.394 0.000 1.649 344 M HN 0.533 nan 8.290 nan 0.000 0.443 345 I N 6.630 126.716 120.570 -0.808 0.000 2.691 345 I HA -0.025 4.143 4.170 -0.003 0.000 0.288 345 I C 0.183 175.745 176.117 -0.925 0.000 1.143 345 I CA 0.550 61.035 61.300 -1.359 0.000 1.364 345 I CB -0.502 36.984 38.000 -0.857 0.000 1.435 345 I HN 0.584 nan 8.210 nan 0.000 0.551 346 R N 4.537 124.524 120.500 -0.855 0.000 2.680 346 R HA 0.407 4.745 4.340 -0.003 0.000 0.278 346 R C -0.640 175.478 176.300 -0.305 0.000 1.582 346 R CA -0.836 54.971 56.100 -0.489 0.000 1.177 346 R CB 0.379 30.527 30.300 -0.253 0.000 1.232 346 R HN 0.488 nan 8.270 nan 0.000 0.528 347 H N 0.591 119.640 119.070 -0.036 0.000 2.127 347 H HA 0.405 4.959 4.556 -0.003 0.000 0.273 347 H C 1.025 176.378 175.328 0.042 0.000 1.686 347 H CA 0.011 56.085 56.048 0.042 0.000 1.464 347 H CB -0.257 29.544 29.762 0.065 0.000 1.739 347 H HN 0.544 nan 8.280 nan 0.000 0.687 348 S N -0.999 114.843 115.700 0.236 0.000 4.158 348 S HA -0.350 4.119 4.470 -0.003 0.000 0.538 348 S C 0.736 175.392 174.600 0.094 0.000 1.845 348 S CA 2.271 60.546 58.200 0.124 0.000 4.227 348 S CB -0.825 62.436 63.200 0.102 0.000 0.452 348 S HN 0.828 nan 8.310 nan 0.000 0.455 349 R N 1.429 121.974 120.500 0.074 0.000 2.719 349 R HA 0.207 4.546 4.340 -0.003 0.000 0.175 349 R C -2.288 174.033 176.300 0.035 0.000 1.355 349 R CA 0.097 56.227 56.100 0.051 0.000 1.082 349 R CB -0.430 29.896 30.300 0.042 0.000 1.468 349 R HN 0.418 nan 8.270 nan 0.000 0.682 350 D N 1.109 121.525 120.400 0.027 0.000 3.060 350 D HA 0.021 4.659 4.640 -0.003 0.000 0.245 350 D C 0.949 177.247 176.300 -0.002 0.000 1.274 350 D CA -0.218 53.788 54.000 0.009 0.000 0.864 350 D CB 1.110 41.907 40.800 -0.005 0.000 1.073 350 D HN 0.125 nan 8.370 nan 0.000 0.473 351 K N 0.960 121.366 120.400 0.010 0.000 2.442 351 K HA -0.135 4.183 4.320 -0.003 0.000 0.199 351 K C 0.836 177.440 176.600 0.007 0.000 1.044 351 K CA 0.575 56.869 56.287 0.011 0.000 0.941 351 K CB 0.018 32.530 32.500 0.021 0.000 0.759 351 K HN -0.141 nan 8.250 nan 0.000 0.472 352 K N 2.020 122.423 120.400 0.005 0.000 2.448 352 K HA -0.046 4.273 4.320 -0.003 0.000 0.278 352 K C -0.610 175.992 176.600 0.004 0.000 1.009 352 K CA -0.039 56.252 56.287 0.008 0.000 0.995 352 K CB 0.263 32.768 32.500 0.009 0.000 0.917 352 K HN 0.154 nan 8.250 nan 0.000 0.481 353 N N 2.891 121.599 118.700 0.014 0.000 2.447 353 N HA -0.067 4.671 4.740 -0.003 0.000 0.263 353 N C -0.494 175.040 175.510 0.040 0.000 1.226 353 N CA 0.408 53.471 53.050 0.023 0.000 0.906 353 N CB 0.450 38.958 38.487 0.035 0.000 1.060 353 N HN 0.412 nan 8.380 nan 0.000 0.468 354 E N 2.765 123.006 120.200 0.069 0.000 2.373 354 E HA 0.216 4.564 4.350 -0.003 0.000 0.263 354 E C -2.020 174.669 176.600 0.148 0.000 1.073 354 E CA -1.622 54.854 56.400 0.127 0.000 0.894 354 E CB 0.581 30.383 29.700 0.170 0.000 1.008 354 E HN 0.483 nan 8.360 nan 0.000 0.420 355 P HA 0.020 nan 4.420 nan 0.000 0.271 355 P C -0.830 176.368 177.300 -0.170 0.000 1.226 355 P CA -0.221 62.865 63.100 -0.024 0.000 0.765 355 P CB 0.522 32.211 31.700 -0.018 0.000 0.835 356 N N 4.280 122.807 118.700 -0.289 0.000 2.225 356 N HA -0.011 4.727 4.740 -0.003 0.000 0.257 356 N C -1.853 173.373 175.510 -0.474 0.000 1.252 356 N CA -0.351 52.367 53.050 -0.553 0.000 0.833 356 N CB -0.357 37.931 38.487 -0.330 0.000 1.068 356 N HN 0.390 nan 8.380 nan 0.000 0.468 357 P HA -0.020 nan 4.420 nan 0.000 0.271 357 P C -0.886 176.369 177.300 -0.074 0.000 1.216 357 P CA -0.176 62.770 63.100 -0.256 0.000 0.776 357 P CB 0.594 32.145 31.700 -0.247 0.000 0.881 358 Q N 2.617 122.380 119.800 -0.063 0.000 2.297 358 Q HA 0.084 4.422 4.340 -0.003 0.000 0.267 358 Q C 0.016 175.854 176.000 -0.270 0.000 1.006 358 Q CA -0.274 55.389 55.803 -0.233 0.000 0.896 358 Q CB 0.520 29.018 28.738 -0.401 0.000 1.186 358 Q HN 0.347 nan 8.270 nan 0.000 0.392 359 R N 4.424 124.677 120.500 -0.412 0.000 2.196 359 R HA 0.211 4.549 4.340 -0.003 0.000 0.340 359 R C -1.235 174.851 176.300 -0.358 0.000 1.043 359 R CA -0.284 55.575 56.100 -0.403 0.000 0.883 359 R CB 0.284 30.028 30.300 -0.927 0.000 1.078 359 R HN 0.418 nan 8.270 nan 0.000 0.462 360 F N 2.202 122.135 119.950 -0.029 0.000 2.384 360 F HA 0.126 4.651 4.527 -0.004 0.000 0.338 360 F C 0.711 176.509 175.800 -0.003 0.000 1.103 360 F CA -0.678 57.321 58.000 -0.001 0.000 1.157 360 F CB 0.923 39.962 39.000 0.065 0.000 1.167 360 F HN 0.506 nan 8.300 nan 0.000 0.529 361 D N 2.284 122.782 120.400 0.163 0.000 2.325 361 D HA 0.254 4.893 4.640 -0.003 0.000 0.251 361 D C 0.334 176.722 176.300 0.147 0.000 1.196 361 D CA -0.162 53.903 54.000 0.109 0.000 0.866 361 D CB 0.547 41.380 40.800 0.055 0.000 1.101 361 D HN 0.340 nan 8.370 nan 0.000 0.476 362 R N 3.788 124.388 120.500 0.166 0.000 2.538 362 R HA 0.193 4.531 4.340 -0.003 0.000 0.372 362 R C 1.406 177.850 176.300 0.241 0.000 0.950 362 R CA -0.247 55.979 56.100 0.209 0.000 1.168 362 R CB -0.543 29.913 30.300 0.260 0.000 1.542 362 R HN 0.571 nan 8.270 nan 0.000 0.536 363 I N 1.164 121.848 120.570 0.189 0.000 2.064 363 I HA -0.381 3.787 4.170 -0.003 0.000 0.234 363 I C 2.444 178.745 176.117 0.306 0.000 1.019 363 I CA 2.266 63.697 61.300 0.220 0.000 1.301 363 I CB -0.532 37.559 38.000 0.151 0.000 1.017 363 I HN 0.120 nan 8.210 nan 0.000 0.392 364 A N -0.292 122.661 122.820 0.221 0.000 1.917 364 A HA -0.314 4.004 4.320 -0.003 0.000 0.219 364 A C 2.333 180.006 177.584 0.149 0.000 1.182 364 A CA 2.104 54.239 52.037 0.163 0.000 0.633 364 A CB -1.271 17.795 19.000 0.109 0.000 0.819 364 A HN 0.625 nan 8.150 nan 0.000 0.448 365 H N -0.368 118.762 119.070 0.100 0.000 2.387 365 H HA -0.108 4.446 4.556 -0.003 0.000 0.299 365 H C 1.971 177.367 175.328 0.113 0.000 1.099 365 H CA 2.016 58.115 56.048 0.084 0.000 1.315 365 H CB -0.040 29.773 29.762 0.085 0.000 1.380 365 H HN 0.455 nan 8.280 nan 0.000 0.513 366 T N 0.726 115.443 114.554 0.272 0.000 2.812 366 T HA -0.097 4.252 4.350 -0.003 0.000 0.264 366 T C 2.049 176.808 174.700 0.098 0.000 1.042 366 T CA 1.069 63.317 62.100 0.248 0.000 1.140 366 T CB 0.023 69.107 68.868 0.360 0.000 0.870 366 T HN 0.315 nan 8.240 nan 0.000 0.445 367 K N 0.776 121.198 120.400 0.037 0.000 2.044 367 K HA -0.238 4.080 4.320 -0.003 0.000 0.210 367 K C 2.309 178.747 176.600 -0.270 0.000 1.049 367 K CA 1.789 57.798 56.287 -0.463 0.000 0.927 367 K CB -0.104 32.070 32.500 -0.543 0.000 0.713 367 K HN 0.166 nan 8.250 nan 0.000 0.443 368 E N -0.225 119.869 120.200 -0.177 0.000 2.023 368 E HA -0.152 4.196 4.350 -0.003 0.000 0.196 368 E C 1.797 178.288 176.600 -0.181 0.000 1.003 368 E CA 2.412 58.705 56.400 -0.178 0.000 0.809 368 E CB -0.161 29.426 29.700 -0.188 0.000 0.755 368 E HN 0.537 nan 8.360 nan 0.000 0.449 369 T N -2.021 112.400 114.554 -0.221 0.000 3.065 369 T HA 0.067 4.415 4.350 -0.003 0.000 0.252 369 T C 1.882 176.537 174.700 -0.074 0.000 1.099 369 T CA 0.551 62.549 62.100 -0.169 0.000 1.063 369 T CB -0.176 68.530 68.868 -0.271 0.000 0.948 369 T HN 0.134 nan 8.240 nan 0.000 0.506 370 M N 1.072 120.640 119.600 -0.054 0.000 2.113 370 M HA -0.117 4.361 4.480 -0.003 0.000 0.255 370 M C 1.897 178.166 176.300 -0.052 0.000 1.073 370 M CA 1.957 57.243 55.300 -0.024 0.000 1.091 370 M CB -0.445 32.148 32.600 -0.011 0.000 1.309 370 M HN 0.303 nan 8.290 nan 0.000 0.407 371 L N -0.308 120.872 121.223 -0.071 0.000 2.201 371 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 371 L C 2.283 179.120 176.870 -0.056 0.000 1.105 371 L CA 1.413 56.211 54.840 -0.070 0.000 0.775 371 L CB -0.417 41.597 42.059 -0.074 0.000 0.913 371 L HN 0.509 nan 8.230 nan 0.000 0.440 372 S N -3.449 112.223 115.700 -0.047 0.000 2.523 372 S HA 0.066 4.535 4.470 -0.003 0.000 0.217 372 S C 0.362 174.956 174.600 -0.009 0.000 0.996 372 S CA -0.435 57.748 58.200 -0.028 0.000 0.921 372 S CB 0.161 63.345 63.200 -0.027 0.000 0.829 372 S HN 0.207 nan 8.310 nan 0.000 0.495 373 D N 0.666 121.063 120.400 -0.004 0.000 2.453 373 D HA 0.666 5.304 4.640 -0.003 0.000 0.238 373 D C 0.255 176.557 176.300 0.002 0.000 1.088 373 D CA 0.300 54.318 54.000 0.029 0.000 0.854 373 D CB 0.934 41.782 40.800 0.080 0.000 1.076 373 D HN 0.356 nan 8.370 nan 0.000 0.533 374 G N 2.423 111.214 108.800 -0.015 0.000 2.513 374 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.182 374 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.182 374 G C 0.558 175.409 174.900 -0.081 0.000 1.190 374 G CA -0.348 44.707 45.100 -0.075 0.000 0.987 374 G HN 0.414 nan 8.290 nan 0.000 0.479 375 L N 1.153 122.272 121.223 -0.173 0.000 2.013 375 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 375 L C 2.776 179.631 176.870 -0.025 0.000 1.073 375 L CA 2.521 57.295 54.840 -0.111 0.000 0.753 375 L CB -0.374 41.556 42.059 -0.215 0.000 0.890 375 L HN 0.728 nan 8.230 nan 0.000 0.432 376 N N -1.470 117.202 118.700 -0.046 0.000 2.550 376 N HA -0.135 4.603 4.740 -0.003 0.000 0.186 376 N C 1.250 176.764 175.510 0.006 0.000 1.110 376 N CA 1.079 54.120 53.050 -0.015 0.000 0.912 376 N CB -0.274 38.196 38.487 -0.028 0.000 0.968 376 N HN 0.317 nan 8.380 nan 0.000 0.448 377 S N -1.287 114.422 115.700 0.015 0.000 2.629 377 S HA 0.224 4.692 4.470 -0.003 0.000 0.236 377 S C 0.188 174.829 174.600 0.069 0.000 1.010 377 S CA -0.808 57.415 58.200 0.038 0.000 0.981 377 S CB -0.400 62.823 63.200 0.037 0.000 0.919 377 S HN 0.182 nan 8.310 nan 0.000 0.514 378 L N 4.364 125.636 121.223 0.082 0.000 2.530 378 L HA 0.467 4.805 4.340 -0.003 0.000 0.273 378 L C -0.067 176.912 176.870 0.182 0.000 1.141 378 L CA 0.914 55.843 54.840 0.149 0.000 0.905 378 L CB 0.182 42.352 42.059 0.185 0.000 1.202 378 L HN 0.438 nan 8.230 nan 0.000 0.473 379 T N 2.858 117.534 114.554 0.203 0.000 2.861 379 T HA 0.770 5.119 4.350 -0.003 0.000 0.287 379 T C -0.798 174.059 174.700 0.261 0.000 1.003 379 T CA -0.471 61.711 62.100 0.136 0.000 0.977 379 T CB 1.466 70.386 68.868 0.087 0.000 0.996 379 T HN 0.680 nan 8.240 nan 0.000 0.448 380 Y N 0.142 120.484 120.300 0.070 0.000 2.732 380 Y HA 0.668 5.217 4.550 -0.003 0.000 0.342 380 Y C -1.680 174.261 175.900 0.068 0.000 1.203 380 Y CA -1.619 56.526 58.100 0.076 0.000 1.092 380 Y CB 1.478 39.981 38.460 0.072 0.000 1.345 380 Y HN 0.859 nan 8.280 nan 0.000 0.458 381 M N 2.991 122.720 119.600 0.215 0.000 2.190 381 M HA 0.639 5.117 4.480 -0.003 0.000 0.312 381 M C -1.794 174.646 176.300 0.234 0.000 0.990 381 M CA -0.997 54.374 55.300 0.119 0.000 0.927 381 M CB 1.594 34.243 32.600 0.082 0.000 1.571 381 M HN 0.653 nan 8.290 nan 0.000 0.427 382 V N 6.938 126.982 119.914 0.216 0.000 2.397 382 V HA 0.043 4.162 4.120 -0.003 0.000 0.262 382 V C 1.100 177.277 176.094 0.139 0.000 1.047 382 V CA 0.181 62.612 62.300 0.219 0.000 1.003 382 V CB 0.427 32.378 31.823 0.214 0.000 1.037 382 V HN 0.956 nan 8.190 nan 0.000 0.480 383 L N 3.279 124.583 121.223 0.134 0.000 2.156 383 L HA 0.180 4.518 4.340 -0.003 0.000 0.208 383 L C 1.022 177.945 176.870 0.088 0.000 1.095 383 L CA 1.092 55.994 54.840 0.104 0.000 0.770 383 L CB 0.076 42.200 42.059 0.108 0.000 0.914 383 L HN 0.779 nan 8.230 nan 0.000 0.439 384 E N -1.116 119.141 120.200 0.096 0.000 2.389 384 E HA 0.350 4.698 4.350 -0.003 0.000 0.281 384 E C -1.864 174.781 176.600 0.075 0.000 1.072 384 E CA -0.496 55.948 56.400 0.073 0.000 0.845 384 E CB 2.127 31.864 29.700 0.063 0.000 1.239 384 E HN -0.258 nan 8.360 nan 0.000 0.434 385 V N 2.906 122.846 119.914 0.043 0.000 2.577 385 V HA 0.404 4.523 4.120 -0.003 0.000 0.303 385 V C -0.997 175.069 176.094 -0.045 0.000 1.042 385 V CA -0.600 61.720 62.300 0.034 0.000 0.872 385 V CB 1.731 33.586 31.823 0.054 0.000 0.998 385 V HN 0.616 nan 8.190 nan 0.000 0.423 386 Q N 4.399 124.135 119.800 -0.107 0.000 2.310 386 Q HA 0.525 4.863 4.340 -0.003 0.000 0.270 386 Q C -0.712 175.060 176.000 -0.380 0.000 1.025 386 Q CA -0.851 54.761 55.803 -0.319 0.000 0.772 386 Q CB 2.436 30.859 28.738 -0.524 0.000 1.253 386 Q HN 0.463 nan 8.270 nan 0.000 0.450 387 R N 2.823 123.120 120.500 -0.338 0.000 3.266 387 R HA 0.192 4.530 4.340 -0.003 0.000 0.224 387 R C -0.670 175.438 176.300 -0.320 0.000 1.525 387 R CA -0.157 55.789 56.100 -0.257 0.000 1.364 387 R CB -0.706 29.505 30.300 -0.148 0.000 1.276 387 R HN 0.584 nan 8.270 nan 0.000 0.660 388 Y N 1.562 121.652 120.300 -0.349 0.000 2.335 388 Y HA -0.010 4.538 4.550 -0.003 0.000 0.348 388 Y C -0.793 174.946 175.900 -0.268 0.000 1.280 388 Y CA -1.434 56.427 58.100 -0.398 0.000 1.504 388 Y CB 0.163 38.126 38.460 -0.828 0.000 1.366 388 Y HN 0.257 nan 8.280 nan 0.000 0.621 389 P HA -0.137 nan 4.420 nan 0.000 0.216 389 P C 0.868 178.182 177.300 0.023 0.000 1.153 389 P CA 1.619 64.723 63.100 0.007 0.000 0.848 389 P CB 0.230 31.941 31.700 0.019 0.000 0.787 390 L N -3.300 117.986 121.223 0.104 0.000 2.607 390 L HA 0.189 4.527 4.340 -0.003 0.000 0.228 390 L C 0.300 177.503 176.870 0.556 0.000 1.123 390 L CA -0.235 54.756 54.840 0.251 0.000 0.890 390 L CB -0.195 42.042 42.059 0.297 0.000 1.103 390 L HN 0.105 nan 8.230 nan 0.000 0.468 391 Y N -4.668 115.737 120.300 0.176 0.000 2.814 391 Y HA 0.454 5.002 4.550 -0.003 0.000 0.348 391 Y C -0.930 175.002 175.900 0.053 0.000 1.245 391 Y CA -1.368 56.797 58.100 0.108 0.000 1.086 391 Y CB 0.710 39.231 38.460 0.102 0.000 1.373 391 Y HN -0.365 nan 8.280 nan 0.000 0.451 392 T N 2.391 116.962 114.554 0.029 0.000 2.779 392 T HA 0.379 4.727 4.350 -0.003 0.000 0.280 392 T C -1.110 173.687 174.700 0.162 0.000 0.987 392 T CA -0.818 61.258 62.100 -0.040 0.000 0.966 392 T CB 1.009 69.784 68.868 -0.155 0.000 0.933 392 T HN 0.585 nan 8.240 nan 0.000 0.442 393 K N 4.282 124.762 120.400 0.133 0.000 2.339 393 K HA 0.521 4.839 4.320 -0.003 0.000 0.264 393 K C -1.031 175.665 176.600 0.159 0.000 0.986 393 K CA -0.611 55.810 56.287 0.224 0.000 0.866 393 K CB 0.540 33.251 32.500 0.351 0.000 1.103 393 K HN 0.576 nan 8.250 nan 0.000 0.441 394 I N 3.817 124.496 120.570 0.181 0.000 2.354 394 I HA 0.158 4.326 4.170 -0.003 0.000 0.286 394 I C -0.180 176.033 176.117 0.161 0.000 1.007 394 I CA -0.726 60.671 61.300 0.162 0.000 1.167 394 I CB 1.865 39.967 38.000 0.171 0.000 1.320 394 I HN 0.454 nan 8.210 nan 0.000 0.458 395 T N 6.400 121.047 114.554 0.155 0.000 2.780 395 T HA 0.469 4.817 4.350 -0.003 0.000 0.294 395 T C -0.009 174.783 174.700 0.153 0.000 0.949 395 T CA -0.435 61.764 62.100 0.165 0.000 1.074 395 T CB 1.177 70.140 68.868 0.159 0.000 0.910 395 T HN 0.456 nan 8.240 nan 0.000 0.501 396 V N 0.476 120.480 119.914 0.149 0.000 2.925 396 V HA 0.669 4.787 4.120 -0.003 0.000 0.311 396 V C -0.948 175.240 176.094 0.158 0.000 1.104 396 V CA -1.223 61.173 62.300 0.160 0.000 0.954 396 V CB 2.316 34.214 31.823 0.124 0.000 1.022 396 V HN 0.685 nan 8.190 nan 0.000 0.427 397 D N 3.296 123.804 120.400 0.180 0.000 2.317 397 D HA 0.394 5.032 4.640 -0.003 0.000 0.234 397 D C 0.552 176.976 176.300 0.207 0.000 1.112 397 D CA -0.467 53.633 54.000 0.168 0.000 0.840 397 D CB 1.536 42.421 40.800 0.141 0.000 1.078 397 D HN 0.810 nan 8.370 nan 0.000 0.486 398 I N 1.211 121.906 120.570 0.209 0.000 3.889 398 I HA 0.502 4.671 4.170 -0.003 0.000 0.332 398 I C 0.904 177.245 176.117 0.373 0.000 1.493 398 I CA -0.414 61.036 61.300 0.250 0.000 1.158 398 I CB 0.028 38.101 38.000 0.121 0.000 1.117 398 I HN 0.457 nan 8.210 nan 0.000 0.411 399 G N 1.594 110.562 108.800 0.281 0.000 2.741 399 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.222 399 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.222 399 G C -0.237 174.705 174.900 0.070 0.000 1.364 399 G CA -0.059 45.165 45.100 0.207 0.000 0.866 399 G HN 0.657 nan 8.290 nan 0.000 0.555 400 T N -0.171 114.268 114.554 -0.191 0.000 2.927 400 T HA 0.798 5.146 4.350 -0.003 0.000 0.286 400 T C -2.567 171.596 174.700 -0.895 0.000 1.040 400 T CA -0.652 61.095 62.100 -0.588 0.000 1.010 400 T CB 1.850 70.540 68.868 -0.295 0.000 1.177 400 T HN 0.570 nan 8.240 nan 0.000 0.546 401 P HA 0.529 nan 4.420 nan 0.000 0.278 401 P C -1.182 175.938 177.300 -0.300 0.000 1.258 401 P CA -0.278 62.275 63.100 -0.912 0.000 0.811 401 P CB 1.040 32.244 31.700 -0.827 0.000 1.063 402 S N 0.000 115.641 115.700 -0.098 0.000 2.498 402 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 402 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 402 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517