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 1u80_1_C DATA FIRST_RESID 183 DATA SEQUENCE VNDLKHLNIM ITAGPTREPL DPVRYISDHS SGKMGFAIAA AAARRGANVT DATA SEQUENCE LVSGPVSLPT PPFVKRVDVM TALEMEAAVN ASVQQQNIFI GCAAVADYRA DATA SEQUENCE ATVAPEKIXX XXXXXDELTI KMVKNPDIVA GVAALKDHRP YVVGFAAETN DATA SEQUENCE NVEEYARQKR IRKNLDLICA NDVSQPTQGF NSDNNALHLF WQDGDKVLPL DATA SEQUENCE ERKELLGQLL LDEIVTRYDE KNR 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 183 V HA 0.000 nan 4.120 nan 0.000 0.244 183 V C 0.000 176.064 176.094 -0.050 0.000 1.182 183 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 183 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 184 N N 1.638 120.300 118.700 -0.063 0.000 3.124 184 N HA 0.121 4.861 4.740 0.000 0.000 0.284 184 N C -0.188 175.263 175.510 -0.099 0.000 1.209 184 N CA 0.239 53.235 53.050 -0.091 0.000 1.149 184 N CB 0.270 38.690 38.487 -0.111 0.000 1.434 184 N HN 0.775 nan 8.380 nan 0.000 0.529 185 D N -0.078 120.271 120.400 -0.085 0.000 2.369 185 D HA 0.012 4.652 4.640 0.000 0.000 0.211 185 D C 0.645 176.889 176.300 -0.093 0.000 1.077 185 D CA -0.160 53.793 54.000 -0.078 0.000 0.842 185 D CB 0.106 40.877 40.800 -0.049 0.000 0.947 185 D HN 0.385 nan 8.370 nan 0.000 0.509 186 L N 0.354 121.507 121.223 -0.117 0.000 3.094 186 L HA 0.311 4.651 4.340 0.000 0.000 0.254 186 L C 1.527 178.286 176.870 -0.185 0.000 1.298 186 L CA -0.400 54.368 54.840 -0.119 0.000 1.050 186 L CB 0.337 42.339 42.059 -0.095 0.000 1.420 186 L HN -0.218 nan 8.230 nan 0.000 0.548 187 K N -0.303 119.905 120.400 -0.320 0.000 2.103 187 K HA -0.103 4.217 4.320 0.000 0.000 0.207 187 K C 0.910 177.228 176.600 -0.470 0.000 1.048 187 K CA 1.082 57.070 56.287 -0.498 0.000 0.930 187 K CB 0.000 31.971 32.500 -0.881 0.000 0.716 187 K HN 0.478 nan 8.250 nan 0.000 0.444 188 H N -0.306 118.748 119.070 -0.027 0.000 2.507 188 H HA 0.164 4.720 4.556 0.000 0.000 0.294 188 H C -0.519 174.799 175.328 -0.017 0.000 1.064 188 H CA -0.298 55.740 56.048 -0.016 0.000 1.138 188 H CB -0.116 29.643 29.762 -0.005 0.000 1.515 188 H HN -0.031 nan 8.280 nan 0.000 0.547 189 L N 2.169 123.395 121.223 0.005 0.000 2.282 189 L HA 0.266 4.606 4.340 0.000 0.000 0.288 189 L C -0.262 176.581 176.870 -0.045 0.000 1.033 189 L CA -0.546 54.273 54.840 -0.035 0.000 0.807 189 L CB 1.204 43.208 42.059 -0.092 0.000 1.209 189 L HN -0.009 nan 8.230 nan 0.000 0.423 190 N N 5.523 124.202 118.700 -0.036 0.000 2.437 190 N HA 0.497 5.237 4.740 0.000 0.000 0.259 190 N C -0.989 174.496 175.510 -0.042 0.000 0.983 190 N CA -0.039 52.999 53.050 -0.020 0.000 0.937 190 N CB 1.271 39.766 38.487 0.014 0.000 1.122 190 N HN 0.433 nan 8.380 nan 0.000 0.499 191 I N 2.144 122.688 120.570 -0.044 0.000 2.418 191 I HA 0.333 4.503 4.170 0.000 0.000 0.287 191 I C -0.173 175.920 176.117 -0.040 0.000 1.008 191 I CA -0.520 60.748 61.300 -0.054 0.000 1.104 191 I CB 1.761 39.712 38.000 -0.082 0.000 1.264 191 I HN 0.250 nan 8.210 nan 0.000 0.438 192 M N 7.656 127.246 119.600 -0.017 0.000 2.363 192 M HA 0.629 5.109 4.480 0.000 0.000 0.343 192 M C -1.554 174.624 176.300 -0.202 0.000 1.165 192 M CA -0.241 55.045 55.300 -0.023 0.000 1.046 192 M CB 1.438 34.128 32.600 0.150 0.000 1.648 192 M HN 0.491 nan 8.290 nan 0.000 0.452 193 I N 3.753 124.198 120.570 -0.207 0.000 2.512 193 I HA 0.297 4.467 4.170 0.000 0.000 0.287 193 I C -0.241 175.744 176.117 -0.219 0.000 1.069 193 I CA -0.701 60.426 61.300 -0.288 0.000 1.056 193 I CB 2.527 40.415 38.000 -0.187 0.000 1.229 193 I HN 0.714 nan 8.210 nan 0.000 0.429 194 T N 2.762 117.166 114.554 -0.249 0.000 2.922 194 T HA 0.916 5.266 4.350 0.000 0.000 0.285 194 T C -0.294 174.371 174.700 -0.059 0.000 1.005 194 T CA -0.548 61.507 62.100 -0.075 0.000 1.061 194 T CB 2.151 71.042 68.868 0.039 0.000 1.007 194 T HN 0.811 nan 8.240 nan 0.000 0.502 195 A N 0.528 123.350 122.820 0.005 0.000 2.608 195 A HA 0.906 5.226 4.320 0.000 0.000 0.292 195 A C 0.249 177.881 177.584 0.081 0.000 1.066 195 A CA -0.151 51.913 52.037 0.045 0.000 0.676 195 A CB 0.793 19.875 19.000 0.137 0.000 1.277 195 A HN 2.472 nan 8.150 nan 0.000 0.413 196 G N -0.034 108.796 108.800 0.049 0.000 2.760 196 G HA2 0.148 4.108 3.960 0.000 0.000 0.246 196 G HA3 0.148 4.108 3.960 0.000 0.000 0.246 196 G C -3.165 171.727 174.900 -0.014 0.000 1.359 196 G CA -0.071 45.036 45.100 0.012 0.000 0.861 196 G HN 1.105 nan 8.290 nan 0.000 0.541 197 P HA 0.607 nan 4.420 nan 0.000 0.288 197 P C -0.483 176.791 177.300 -0.043 0.000 1.297 197 P CA -0.212 62.859 63.100 -0.048 0.000 0.864 197 P CB 1.851 33.505 31.700 -0.077 0.000 1.237 198 T N -0.590 113.939 114.554 -0.042 0.000 2.885 198 T HA 0.555 4.905 4.350 0.000 0.000 0.285 198 T C 0.000 174.665 174.700 -0.058 0.000 1.019 198 T CA -0.889 61.186 62.100 -0.043 0.000 1.010 198 T CB 1.308 70.164 68.868 -0.020 0.000 1.022 198 T HN 0.244 nan 8.240 nan 0.000 0.466 199 R N 1.907 122.349 120.500 -0.097 0.000 2.360 199 R HA 0.330 4.670 4.340 0.000 0.000 0.318 199 R C -0.783 175.490 176.300 -0.045 0.000 0.950 199 R CA -0.738 55.282 56.100 -0.134 0.000 0.837 199 R CB 1.336 31.386 30.300 -0.417 0.000 1.165 199 R HN 0.586 nan 8.270 nan 0.000 0.458 200 E N 4.982 125.211 120.200 0.048 0.000 2.055 200 E HA 0.227 4.577 4.350 0.000 0.000 0.274 200 E C -2.243 174.419 176.600 0.105 0.000 0.949 200 E CA -2.225 54.211 56.400 0.061 0.000 0.775 200 E CB 1.425 31.166 29.700 0.068 0.000 1.097 200 E HN 0.318 nan 8.360 nan 0.000 0.404 201 P HA 0.136 nan 4.420 nan 0.000 0.275 201 P C 0.392 177.734 177.300 0.071 0.000 1.228 201 P CA -0.180 62.980 63.100 0.100 0.000 0.786 201 P CB 1.336 33.075 31.700 0.064 0.000 0.927 202 L N 0.483 121.745 121.223 0.066 0.000 2.609 202 L HA 0.214 4.554 4.340 0.000 0.000 0.230 202 L C 0.615 177.503 176.870 0.029 0.000 1.087 202 L CA 0.354 55.217 54.840 0.038 0.000 0.874 202 L CB -0.245 41.828 42.059 0.023 0.000 1.114 202 L HN 0.466 nan 8.230 nan 0.000 0.488 203 D N -3.257 117.165 120.400 0.037 0.000 2.879 203 D HA 0.149 4.789 4.640 0.000 0.000 0.346 203 D C -2.521 173.802 176.300 0.038 0.000 1.390 203 D CA -0.958 53.060 54.000 0.029 0.000 0.838 203 D CB 0.418 41.229 40.800 0.019 0.000 1.416 203 D HN -0.384 nan 8.370 nan 0.000 0.493 204 P HA 0.006 nan 4.420 nan 0.000 0.222 204 P C 1.249 178.577 177.300 0.047 0.000 1.147 204 P CA 1.567 64.686 63.100 0.033 0.000 0.790 204 P CB 0.224 31.938 31.700 0.022 0.000 0.780 205 V N -5.099 114.844 119.914 0.048 0.000 3.572 205 V HA 0.296 4.416 4.120 0.000 0.000 0.260 205 V C 0.627 176.764 176.094 0.072 0.000 1.324 205 V CA 0.012 62.347 62.300 0.059 0.000 1.068 205 V CB -0.124 31.716 31.823 0.030 0.000 0.837 205 V HN -0.171 nan 8.190 nan 0.000 0.450 206 R N 1.195 121.725 120.500 0.049 0.000 2.407 206 R HA 0.668 5.008 4.340 0.000 0.000 0.303 206 R C -1.175 175.177 176.300 0.085 0.000 0.981 206 R CA -0.417 55.682 56.100 -0.000 0.000 0.905 206 R CB 1.623 31.900 30.300 -0.038 0.000 1.099 206 R HN 0.649 nan 8.270 nan 0.000 0.459 207 Y N -0.447 119.845 120.300 -0.013 0.000 2.615 207 Y HA 0.644 5.194 4.550 -0.000 0.000 0.341 207 Y C -1.029 174.857 175.900 -0.022 0.000 1.089 207 Y CA -1.445 56.645 58.100 -0.015 0.000 1.049 207 Y CB 1.232 39.681 38.460 -0.017 0.000 1.296 207 Y HN 0.331 nan 8.280 nan 0.000 0.470 208 I N 2.255 122.961 120.570 0.227 0.000 2.525 208 I HA 0.685 4.855 4.170 0.000 0.000 0.301 208 I C -0.152 176.094 176.117 0.214 0.000 0.992 208 I CA -0.742 60.629 61.300 0.118 0.000 1.162 208 I CB 1.915 39.960 38.000 0.075 0.000 1.332 208 I HN 0.772 nan 8.210 nan 0.000 0.458 209 S N 2.964 118.726 115.700 0.103 0.000 2.611 209 S HA 0.417 4.887 4.470 0.000 0.000 0.268 209 S C -1.900 172.645 174.600 -0.090 0.000 1.156 209 S CA -0.704 57.531 58.200 0.058 0.000 0.817 209 S CB 1.908 65.215 63.200 0.178 0.000 1.122 209 S HN 0.573 nan 8.310 nan 0.000 0.466 210 D N 0.926 121.248 120.400 -0.130 0.000 2.384 210 D HA 0.469 5.109 4.640 0.000 0.000 0.250 210 D C -0.787 175.305 176.300 -0.348 0.000 1.029 210 D CA -0.225 53.636 54.000 -0.231 0.000 0.990 210 D CB 0.515 41.241 40.800 -0.124 0.000 1.175 210 D HN 0.487 nan 8.370 nan 0.000 0.532 211 H N 0.191 119.036 119.070 -0.375 0.000 2.646 211 H HA 0.512 5.068 4.556 -0.000 0.000 0.325 211 H C -0.390 174.544 175.328 -0.656 0.000 1.075 211 H CA 0.166 55.861 56.048 -0.588 0.000 1.421 211 H CB 1.071 30.217 29.762 -1.026 0.000 1.461 211 H HN 0.100 nan 8.280 nan 0.000 0.525 212 S N 1.213 116.769 115.700 -0.239 0.000 2.596 212 S HA 0.055 4.525 4.470 0.000 0.000 0.305 212 S C 0.697 175.256 174.600 -0.070 0.000 1.086 212 S CA -0.166 57.954 58.200 -0.132 0.000 0.909 212 S CB 0.467 63.608 63.200 -0.097 0.000 1.106 212 S HN 0.678 nan 8.310 nan 0.000 0.450 213 S N 3.066 118.745 115.700 -0.034 0.000 2.478 213 S HA 0.396 4.866 4.470 0.000 0.000 0.222 213 S C 1.639 176.160 174.600 -0.133 0.000 1.008 213 S CA 1.021 59.181 58.200 -0.066 0.000 0.928 213 S CB -0.066 63.111 63.200 -0.038 0.000 0.781 213 S HN 2.383 nan 8.310 nan 0.000 0.518 214 G N 1.526 110.271 108.800 -0.091 0.000 2.195 214 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 214 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 214 G C 0.843 175.693 174.900 -0.083 0.000 0.984 214 G CA 0.473 45.516 45.100 -0.094 0.000 0.633 214 G HN 0.515 nan 8.290 nan 0.000 0.525 215 K N -0.803 119.541 120.400 -0.093 0.000 2.032 215 K HA -0.045 4.275 4.320 0.000 0.000 0.209 215 K C 2.507 179.130 176.600 0.039 0.000 1.048 215 K CA 1.945 58.209 56.287 -0.038 0.000 0.927 215 K CB -0.239 32.245 32.500 -0.026 0.000 0.712 215 K HN 0.405 nan 8.250 nan 0.000 0.441 216 M N 0.693 120.299 119.600 0.011 0.000 2.073 216 M HA -0.152 4.328 4.480 0.000 0.000 0.258 216 M C 1.973 178.276 176.300 0.006 0.000 1.070 216 M CA 2.190 57.485 55.300 -0.010 0.000 1.103 216 M CB -0.868 31.664 32.600 -0.114 0.000 1.321 216 M HN 0.224 nan 8.290 nan 0.000 0.405 217 G N -1.104 107.697 108.800 0.003 0.000 2.433 217 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 217 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 217 G C 1.303 176.275 174.900 0.120 0.000 1.186 217 G CA 0.882 46.001 45.100 0.033 0.000 0.779 217 G HN 0.468 nan 8.290 nan 0.000 0.543 218 F N 2.006 121.928 119.950 -0.047 0.000 2.120 218 F HA -0.082 4.445 4.527 0.000 0.000 0.300 218 F C 3.074 178.865 175.800 -0.015 0.000 1.095 218 F CA 0.871 58.854 58.000 -0.028 0.000 1.249 218 F CB -0.717 38.269 39.000 -0.024 0.000 0.995 218 F HN 0.253 nan 8.300 nan 0.000 0.480 219 A N -0.017 122.910 122.820 0.177 0.000 1.933 219 A HA -0.152 4.168 4.320 0.000 0.000 0.218 219 A C 2.295 179.918 177.584 0.066 0.000 1.175 219 A CA 1.703 53.801 52.037 0.101 0.000 0.628 219 A CB -1.036 18.013 19.000 0.081 0.000 0.814 219 A HN 0.406 nan 8.150 nan 0.000 0.444 220 I N -0.556 120.049 120.570 0.058 0.000 2.353 220 I HA -0.196 3.974 4.170 0.000 0.000 0.248 220 I C 2.923 179.041 176.117 0.002 0.000 1.119 220 I CA 0.827 62.151 61.300 0.040 0.000 1.417 220 I CB -0.278 37.757 38.000 0.058 0.000 1.078 220 I HN 0.345 nan 8.210 nan 0.000 0.421 221 A N 0.905 123.708 122.820 -0.029 0.000 1.902 221 A HA -0.166 4.154 4.320 0.000 0.000 0.217 221 A C 2.561 180.123 177.584 -0.036 0.000 1.181 221 A CA 1.845 53.838 52.037 -0.073 0.000 0.623 221 A CB -0.844 18.049 19.000 -0.178 0.000 0.818 221 A HN 0.408 nan 8.150 nan 0.000 0.443 222 A N -0.071 122.746 122.820 -0.005 0.000 1.908 222 A HA 0.113 4.433 4.320 0.000 0.000 0.218 222 A C 2.521 180.121 177.584 0.027 0.000 1.181 222 A CA 2.270 54.322 52.037 0.026 0.000 0.627 222 A CB -1.084 17.948 19.000 0.052 0.000 0.818 222 A HN 1.112 nan 8.150 nan 0.000 0.445 223 A N -0.268 122.564 122.820 0.021 0.000 1.933 223 A HA 0.140 4.460 4.320 0.000 0.000 0.218 223 A C 2.493 180.075 177.584 -0.003 0.000 1.175 223 A CA 2.187 54.232 52.037 0.013 0.000 0.628 223 A CB -0.957 18.052 19.000 0.015 0.000 0.814 223 A HN 1.057 nan 8.150 nan 0.000 0.444 224 A N -0.229 122.583 122.820 -0.013 0.000 1.873 224 A HA 0.221 4.541 4.320 0.000 0.000 0.215 224 A C 2.515 180.082 177.584 -0.029 0.000 1.186 224 A CA 1.938 53.956 52.037 -0.032 0.000 0.616 224 A CB -1.029 17.944 19.000 -0.044 0.000 0.823 224 A HN 1.040 nan 8.150 nan 0.000 0.442 225 A N -0.250 122.568 122.820 -0.003 0.000 1.902 225 A HA -0.175 4.145 4.320 0.000 0.000 0.217 225 A C 2.218 179.811 177.584 0.015 0.000 1.181 225 A CA 1.524 53.577 52.037 0.028 0.000 0.623 225 A CB -0.515 18.550 19.000 0.108 0.000 0.818 225 A HN 0.518 nan 8.150 nan 0.000 0.443 226 R N -0.703 119.817 120.500 0.033 0.000 2.127 226 R HA -0.087 4.253 4.340 0.000 0.000 0.238 226 R C 1.332 177.609 176.300 -0.039 0.000 1.134 226 R CA 1.432 57.545 56.100 0.021 0.000 0.975 226 R CB -0.192 30.125 30.300 0.028 0.000 0.865 226 R HN 0.444 nan 8.270 nan 0.000 0.447 227 R N -0.303 120.167 120.500 -0.051 0.000 2.449 227 R HA 0.110 4.450 4.340 0.000 0.000 0.262 227 R C 0.462 176.694 176.300 -0.113 0.000 1.006 227 R CA 0.388 56.443 56.100 -0.075 0.000 1.104 227 R CB 0.681 30.945 30.300 -0.060 0.000 1.206 227 R HN 0.289 nan 8.270 nan 0.000 0.538 228 G N 0.878 109.591 108.800 -0.145 0.000 2.273 228 G HA2 -0.314 3.646 3.960 0.000 0.000 0.280 228 G HA3 -0.314 3.646 3.960 0.000 0.000 0.280 228 G C 0.027 174.831 174.900 -0.160 0.000 1.047 228 G CA 0.262 45.246 45.100 -0.194 0.000 0.869 228 G HN 0.495 nan 8.290 nan 0.000 0.502 229 A N -0.354 122.398 122.820 -0.113 0.000 2.303 229 A HA 0.694 5.014 4.320 0.000 0.000 0.317 229 A C 0.500 178.046 177.584 -0.063 0.000 1.149 229 A CA -0.164 51.817 52.037 -0.093 0.000 0.822 229 A CB 0.578 19.529 19.000 -0.082 0.000 1.131 229 A HN 0.637 nan 8.150 nan 0.000 0.493 230 N N 1.990 120.662 118.700 -0.047 0.000 2.402 230 N HA 0.290 5.030 4.740 0.000 0.000 0.259 230 N C -1.138 174.359 175.510 -0.022 0.000 1.167 230 N CA -0.143 52.895 53.050 -0.021 0.000 0.949 230 N CB 0.324 38.809 38.487 -0.004 0.000 1.212 230 N HN 0.289 nan 8.380 nan 0.000 0.493 231 V N 3.345 123.247 119.914 -0.019 0.000 2.347 231 V HA 0.233 4.353 4.120 0.000 0.000 0.280 231 V C 0.209 176.280 176.094 -0.038 0.000 1.021 231 V CA -0.532 61.746 62.300 -0.036 0.000 0.847 231 V CB 1.446 33.241 31.823 -0.046 0.000 0.990 231 V HN 0.538 nan 8.190 nan 0.000 0.444 232 T N 6.490 121.021 114.554 -0.038 0.000 2.758 232 T HA 0.504 4.854 4.350 0.000 0.000 0.285 232 T C -0.520 174.139 174.700 -0.069 0.000 0.981 232 T CA -0.170 61.908 62.100 -0.036 0.000 0.965 232 T CB 1.051 69.918 68.868 -0.002 0.000 0.927 232 T HN 0.428 nan 8.240 nan 0.000 0.448 233 L N 6.383 127.544 121.223 -0.104 0.000 2.356 233 L HA 0.524 4.864 4.340 0.000 0.000 0.264 233 L C -0.632 176.171 176.870 -0.112 0.000 1.029 233 L CA -0.524 54.222 54.840 -0.157 0.000 0.897 233 L CB 0.533 42.411 42.059 -0.300 0.000 1.256 233 L HN 0.372 nan 8.230 nan 0.000 0.444 234 V N 3.681 123.564 119.914 -0.051 0.000 2.479 234 V HA 0.403 4.523 4.120 0.000 0.000 0.281 234 V C 0.574 176.668 176.094 -0.000 0.000 1.031 234 V CA 0.163 62.460 62.300 -0.006 0.000 1.038 234 V CB 0.809 32.657 31.823 0.041 0.000 0.981 234 V HN 0.859 nan 8.190 nan 0.000 0.478 235 S N 3.787 119.502 115.700 0.026 0.000 2.538 235 S HA 0.771 5.241 4.470 0.000 0.000 0.288 235 S C 0.128 174.770 174.600 0.069 0.000 1.108 235 S CA -0.054 58.199 58.200 0.088 0.000 0.971 235 S CB 1.639 64.961 63.200 0.203 0.000 1.041 235 S HN 0.991 nan 8.310 nan 0.000 0.483 236 G N 2.751 111.585 108.800 0.056 0.000 2.588 236 G HA2 0.523 4.483 3.960 0.000 0.000 0.281 236 G HA3 0.523 4.483 3.960 0.000 0.000 0.281 236 G C -2.752 172.149 174.900 0.001 0.000 1.236 236 G CA -1.563 43.543 45.100 0.011 0.000 0.969 236 G HN 0.593 nan 8.290 nan 0.000 0.504 237 P HA 0.178 nan 4.420 nan 0.000 0.262 237 P C -0.162 177.101 177.300 -0.060 0.000 1.199 237 P CA 0.299 63.365 63.100 -0.056 0.000 0.763 237 P CB 0.761 32.398 31.700 -0.105 0.000 0.790 238 V N 0.256 120.134 119.914 -0.060 0.000 3.232 238 V HA 0.590 4.710 4.120 0.000 0.000 0.303 238 V C -0.313 175.709 176.094 -0.120 0.000 1.311 238 V CA -0.901 61.330 62.300 -0.116 0.000 1.061 238 V CB 2.013 33.713 31.823 -0.204 0.000 1.085 238 V HN 0.264 nan 8.190 nan 0.000 0.447 239 S N 2.311 117.918 115.700 -0.155 0.000 2.217 239 S HA 0.747 5.217 4.470 0.000 0.000 0.168 239 S C -0.535 173.961 174.600 -0.175 0.000 1.526 239 S CA -0.366 57.761 58.200 -0.122 0.000 1.150 239 S CB -0.648 62.502 63.200 -0.083 0.000 1.158 239 S HN 0.574 nan 8.310 nan 0.000 0.473 240 L N 2.374 123.461 121.223 -0.227 0.000 2.424 240 L HA 0.644 4.984 4.340 0.000 0.000 0.258 240 L C -2.355 174.495 176.870 -0.034 0.000 0.995 240 L CA -2.249 52.437 54.840 -0.257 0.000 0.821 240 L CB 2.192 43.812 42.059 -0.732 0.000 1.383 240 L HN 0.202 nan 8.230 nan 0.000 0.410 241 P HA 0.194 nan 4.420 nan 0.000 0.281 241 P C -0.822 176.626 177.300 0.247 0.000 1.249 241 P CA -0.338 62.826 63.100 0.108 0.000 0.810 241 P CB 0.957 32.688 31.700 0.052 0.000 1.008 242 T N 3.685 118.335 114.554 0.160 0.000 2.752 242 T HA 0.253 4.603 4.350 0.000 0.000 0.295 242 T C -2.015 172.701 174.700 0.026 0.000 0.923 242 T CA -0.677 61.478 62.100 0.092 0.000 1.112 242 T CB -0.467 68.409 68.868 0.013 0.000 0.884 242 T HN 0.348 nan 8.240 nan 0.000 0.525 243 P HA 0.129 nan 4.420 nan 0.000 0.269 243 P C -2.417 174.852 177.300 -0.053 0.000 1.211 243 P CA -1.097 62.005 63.100 0.003 0.000 0.781 243 P CB -0.412 31.292 31.700 0.006 0.000 0.877 244 P HA -0.020 nan 4.420 nan 0.000 0.265 244 P C -0.198 177.000 177.300 -0.170 0.000 1.187 244 P CA 0.361 63.281 63.100 -0.301 0.000 0.766 244 P CB -0.155 31.351 31.700 -0.324 0.000 0.820 245 F N -1.504 118.432 119.950 -0.024 0.000 2.871 245 F HA -0.209 4.318 4.527 0.000 0.000 0.326 245 F C 0.403 176.177 175.800 -0.043 0.000 0.675 245 F CA 0.331 58.312 58.000 -0.030 0.000 1.188 245 F CB -2.297 36.685 39.000 -0.030 0.000 1.567 245 F HN 0.046 nan 8.300 nan 0.000 0.325 246 V N 1.117 121.058 119.914 0.046 0.000 2.465 246 V HA 0.192 4.312 4.120 0.000 0.000 0.279 246 V C 0.624 176.698 176.094 -0.033 0.000 1.045 246 V CA -1.008 61.286 62.300 -0.009 0.000 0.938 246 V CB 1.730 33.503 31.823 -0.083 0.000 0.986 246 V HN 0.152 nan 8.190 nan 0.000 0.467 247 K N 5.901 126.285 120.400 -0.026 0.000 2.310 247 K HA 0.331 4.651 4.320 0.000 0.000 0.290 247 K C 0.041 176.609 176.600 -0.055 0.000 1.077 247 K CA -0.417 55.855 56.287 -0.026 0.000 0.922 247 K CB 0.371 32.866 32.500 -0.008 0.000 1.057 247 K HN 0.691 nan 8.250 nan 0.000 0.479 248 R N 3.286 123.751 120.500 -0.058 0.000 2.407 248 R HA 0.357 4.697 4.340 0.000 0.000 0.303 248 R C -1.414 174.866 176.300 -0.033 0.000 0.981 248 R CA -0.644 55.413 56.100 -0.071 0.000 0.905 248 R CB 1.326 31.580 30.300 -0.076 0.000 1.099 248 R HN 0.352 nan 8.270 nan 0.000 0.459 249 V N 4.550 124.448 119.914 -0.027 0.000 2.409 249 V HA 0.219 4.339 4.120 0.000 0.000 0.290 249 V C -0.766 175.330 176.094 0.005 0.000 1.017 249 V CA -0.911 61.385 62.300 -0.006 0.000 0.841 249 V CB 1.548 33.372 31.823 0.000 0.000 1.003 249 V HN 0.832 nan 8.190 nan 0.000 0.426 250 D N 3.766 124.172 120.400 0.011 0.000 2.256 250 D HA 0.549 5.189 4.640 0.000 0.000 0.250 250 D C -0.063 176.243 176.300 0.009 0.000 1.093 250 D CA 0.210 54.220 54.000 0.018 0.000 0.882 250 D CB 2.569 43.380 40.800 0.019 0.000 1.185 250 D HN 0.494 nan 8.370 nan 0.000 0.437 251 V N -1.086 118.833 119.914 0.008 0.000 3.160 251 V HA 0.457 4.577 4.120 0.000 0.000 0.310 251 V C 0.230 176.315 176.094 -0.015 0.000 1.181 251 V CA -0.862 61.437 62.300 -0.001 0.000 1.047 251 V CB 2.518 34.345 31.823 0.007 0.000 1.068 251 V HN 0.352 nan 8.190 nan 0.000 0.441 252 M N 1.011 120.597 119.600 -0.025 0.000 3.049 252 M HA 0.237 4.717 4.480 0.000 0.000 0.234 252 M C 1.077 177.349 176.300 -0.046 0.000 1.632 252 M CA 1.427 56.698 55.300 -0.049 0.000 1.259 252 M CB 0.009 32.574 32.600 -0.059 0.000 1.199 252 M HN 1.031 nan 8.290 nan 0.000 0.580 253 T N -1.507 113.030 114.554 -0.029 0.000 2.881 253 T HA 0.657 5.007 4.350 0.000 0.000 0.278 253 T C 1.199 175.894 174.700 -0.008 0.000 0.982 253 T CA -0.095 61.994 62.100 -0.019 0.000 0.989 253 T CB 1.734 70.596 68.868 -0.010 0.000 1.058 253 T HN 0.199 nan 8.240 nan 0.000 0.529 254 A N 0.502 123.319 122.820 -0.005 0.000 1.877 254 A HA 0.046 4.366 4.320 0.000 0.000 0.216 254 A C 2.369 179.953 177.584 -0.000 0.000 1.186 254 A CA 1.350 53.386 52.037 -0.002 0.000 0.620 254 A CB -1.243 17.752 19.000 -0.009 0.000 0.822 254 A HN 0.841 nan 8.150 nan 0.000 0.443 255 L N -0.812 120.409 121.223 -0.002 0.000 2.079 255 L HA -0.244 4.096 4.340 0.000 0.000 0.210 255 L C 2.634 179.504 176.870 -0.000 0.000 1.081 255 L CA 1.798 56.637 54.840 -0.003 0.000 0.752 255 L CB -0.635 41.422 42.059 -0.002 0.000 0.896 255 L HN 0.510 nan 8.230 nan 0.000 0.433 256 E N -0.293 119.908 120.200 0.000 0.000 2.051 256 E HA -0.279 4.071 4.350 0.000 0.000 0.192 256 E C 2.210 178.815 176.600 0.009 0.000 0.991 256 E CA 1.384 57.785 56.400 0.002 0.000 0.799 256 E CB -0.127 29.572 29.700 -0.002 0.000 0.748 256 E HN 0.407 nan 8.360 nan 0.000 0.449 257 M N 0.901 120.509 119.600 0.013 0.000 2.159 257 M HA -0.213 4.267 4.480 0.000 0.000 0.263 257 M C 2.242 178.564 176.300 0.036 0.000 1.063 257 M CA 1.524 56.842 55.300 0.030 0.000 1.110 257 M CB 0.049 32.671 32.600 0.036 0.000 1.374 257 M HN 0.028 nan 8.290 nan 0.000 0.411 258 E N 0.020 120.231 120.200 0.019 0.000 2.072 258 E HA -0.186 4.164 4.350 0.000 0.000 0.191 258 E C 1.800 178.400 176.600 0.000 0.000 0.985 258 E CA 1.257 57.660 56.400 0.005 0.000 0.801 258 E CB -0.090 29.604 29.700 -0.010 0.000 0.750 258 E HN 0.618 nan 8.360 nan 0.000 0.452 259 A N 1.467 124.288 122.820 0.002 0.000 1.877 259 A HA -0.091 4.229 4.320 0.000 0.000 0.216 259 A C 2.447 180.035 177.584 0.007 0.000 1.186 259 A CA 1.895 53.932 52.037 -0.000 0.000 0.620 259 A CB -0.881 18.119 19.000 -0.000 0.000 0.822 259 A HN 0.425 nan 8.150 nan 0.000 0.443 260 A N -0.532 122.298 122.820 0.016 0.000 1.865 260 A HA -0.060 4.260 4.320 0.000 0.000 0.217 260 A C 2.267 179.875 177.584 0.039 0.000 1.191 260 A CA 1.968 54.020 52.037 0.025 0.000 0.623 260 A CB -1.146 17.871 19.000 0.029 0.000 0.826 260 A HN 0.408 nan 8.150 nan 0.000 0.444 261 V N 1.002 120.949 119.914 0.055 0.000 2.233 261 V HA -0.308 3.812 4.120 0.000 0.000 0.247 261 V C 2.327 178.433 176.094 0.021 0.000 1.050 261 V CA 2.374 64.720 62.300 0.078 0.000 1.010 261 V CB -1.003 30.873 31.823 0.088 0.000 0.637 261 V HN 0.585 nan 8.190 nan 0.000 0.444 262 N N 0.335 119.027 118.700 -0.013 0.000 2.223 262 N HA -0.117 4.623 4.740 0.000 0.000 0.185 262 N C 1.817 177.321 175.510 -0.010 0.000 1.016 262 N CA 1.465 54.498 53.050 -0.028 0.000 0.863 262 N CB -0.611 37.854 38.487 -0.036 0.000 0.983 262 N HN 0.507 nan 8.380 nan 0.000 0.429 263 A N 0.322 123.142 122.820 0.001 0.000 1.997 263 A HA -0.155 4.165 4.320 0.000 0.000 0.221 263 A C 1.875 179.465 177.584 0.010 0.000 1.172 263 A CA 2.331 54.371 52.037 0.004 0.000 0.645 263 A CB -0.281 18.724 19.000 0.009 0.000 0.813 263 A HN 0.454 nan 8.150 nan 0.000 0.454 264 S N -3.093 112.620 115.700 0.022 0.000 2.904 264 S HA 0.138 4.608 4.470 0.000 0.000 0.260 264 S C 0.988 175.618 174.600 0.050 0.000 1.000 264 S CA 0.532 58.751 58.200 0.031 0.000 1.274 264 S CB -0.361 62.859 63.200 0.034 0.000 1.196 264 S HN 0.627 nan 8.310 nan 0.000 0.678 265 V N 2.375 122.317 119.914 0.047 0.000 2.568 265 V HA -0.174 3.946 4.120 0.000 0.000 0.253 265 V C 1.977 178.112 176.094 0.069 0.000 1.072 265 V CA 2.244 64.584 62.300 0.067 0.000 1.084 265 V CB -0.654 31.156 31.823 -0.022 0.000 0.676 265 V HN 0.684 nan 8.190 nan 0.000 0.469 266 Q N -0.915 118.916 119.800 0.053 0.000 2.515 266 Q HA -0.096 4.244 4.340 0.000 0.000 0.212 266 Q C 1.289 177.368 176.000 0.132 0.000 0.970 266 Q CA 0.628 56.486 55.803 0.092 0.000 0.941 266 Q CB 0.133 28.897 28.738 0.043 0.000 0.998 266 Q HN 0.647 nan 8.270 nan 0.000 0.518 267 Q N -0.492 119.367 119.800 0.099 0.000 2.172 267 Q HA 0.095 4.436 4.340 0.000 0.000 0.217 267 Q C -0.773 175.278 176.000 0.085 0.000 0.832 267 Q CA 0.083 55.944 55.803 0.097 0.000 1.010 267 Q CB 0.954 29.733 28.738 0.067 0.000 1.133 267 Q HN 0.070 nan 8.270 nan 0.000 0.489 268 Q N -0.465 119.391 119.800 0.094 0.000 2.274 268 Q HA 0.327 4.667 4.340 0.000 0.000 0.260 268 Q C 0.294 176.338 176.000 0.074 0.000 0.974 268 Q CA -0.311 55.539 55.803 0.079 0.000 0.876 268 Q CB 1.151 29.956 28.738 0.112 0.000 1.297 268 Q HN 0.102 nan 8.270 nan 0.000 0.446 269 N N 0.821 119.531 118.700 0.018 0.000 2.207 269 N HA 0.074 4.814 4.740 0.000 0.000 0.182 269 N C 0.158 175.636 175.510 -0.053 0.000 1.020 269 N CA 0.973 54.004 53.050 -0.032 0.000 0.858 269 N CB 0.619 38.989 38.487 -0.195 0.000 0.991 269 N HN 0.488 nan 8.380 nan 0.000 0.427 270 I N -0.283 120.253 120.570 -0.056 0.000 2.686 270 I HA 0.279 4.449 4.170 0.000 0.000 0.295 270 I C -1.460 174.727 176.117 0.117 0.000 1.114 270 I CA -0.878 60.442 61.300 0.033 0.000 1.038 270 I CB 2.703 40.645 38.000 -0.096 0.000 1.238 270 I HN -0.197 nan 8.210 nan 0.000 0.420 271 F N 7.025 127.001 119.950 0.042 0.000 2.477 271 F HA 0.656 5.183 4.527 0.000 0.000 0.335 271 F C -1.168 174.665 175.800 0.056 0.000 1.130 271 F CA -0.509 57.513 58.000 0.036 0.000 0.948 271 F CB 1.109 40.126 39.000 0.029 0.000 1.154 271 F HN 0.198 nan 8.300 nan 0.000 0.439 272 I N 5.990 126.137 120.570 -0.705 0.000 2.371 272 I HA 0.321 4.491 4.170 0.000 0.000 0.282 272 I C 0.464 176.208 176.117 -0.622 0.000 1.031 272 I CA -0.725 60.342 61.300 -0.389 0.000 1.180 272 I CB 1.397 39.319 38.000 -0.130 0.000 1.336 272 I HN 0.836 nan 8.210 nan 0.000 0.467 273 G N 4.141 112.764 108.800 -0.294 0.000 2.394 273 G HA2 0.204 4.164 3.960 0.000 0.000 0.298 273 G HA3 0.204 4.164 3.960 0.000 0.000 0.298 273 G C 0.285 175.264 174.900 0.130 0.000 1.087 273 G CA -0.191 44.907 45.100 -0.004 0.000 1.035 273 G HN 0.816 nan 8.290 nan 0.000 0.420 274 C N 2.807 122.093 119.300 -0.024 0.000 3.491 274 C HA 0.654 5.114 4.460 0.000 0.000 0.298 274 C C 1.616 176.523 174.990 -0.139 0.000 1.424 274 C CA 0.375 59.285 59.018 -0.180 0.000 1.772 274 C CB -1.167 26.372 27.740 -0.334 0.000 2.447 274 C HN 0.874 nan 8.230 nan 0.000 0.670 275 A N 1.054 123.856 122.820 -0.030 0.000 2.407 275 A HA 0.584 4.904 4.320 0.000 0.000 0.248 275 A C 0.550 178.142 177.584 0.013 0.000 1.082 275 A CA 0.609 52.644 52.037 -0.003 0.000 0.785 275 A CB 0.199 19.217 19.000 0.030 0.000 1.020 275 A HN 1.044 nan 8.150 nan 0.000 0.489 276 A N 2.725 125.546 122.820 0.001 0.000 3.015 276 A HA 0.504 4.824 4.320 0.000 0.000 0.293 276 A C 0.087 177.673 177.584 0.003 0.000 1.572 276 A CA -0.372 51.669 52.037 0.008 0.000 1.274 276 A CB -0.884 18.100 19.000 -0.026 0.000 1.156 276 A HN 0.800 nan 8.150 nan 0.000 0.562 277 V N 1.578 121.504 119.914 0.020 0.000 2.637 277 V HA 0.321 4.441 4.120 0.000 0.000 0.296 277 V C 1.125 177.216 176.094 -0.005 0.000 1.046 277 V CA -0.061 62.245 62.300 0.009 0.000 1.066 277 V CB 0.853 32.689 31.823 0.021 0.000 0.968 277 V HN 0.847 nan 8.190 nan 0.000 0.483 278 A N 3.279 126.093 122.820 -0.010 0.000 2.476 278 A HA 0.139 4.459 4.320 0.000 0.000 0.275 278 A C 1.140 178.693 177.584 -0.052 0.000 1.133 278 A CA -0.334 51.699 52.037 -0.007 0.000 0.797 278 A CB -0.269 18.739 19.000 0.015 0.000 1.081 278 A HN 0.916 nan 8.150 nan 0.000 0.510 279 D N 0.876 121.221 120.400 -0.091 0.000 2.221 279 D HA -0.094 4.546 4.640 0.000 0.000 0.204 279 D C -0.311 175.643 176.300 -0.576 0.000 0.982 279 D CA 1.914 55.722 54.000 -0.321 0.000 0.857 279 D CB 0.001 40.590 40.800 -0.351 0.000 0.934 279 D HN 0.689 nan 8.370 nan 0.000 0.475 280 Y N -0.870 119.435 120.300 0.010 0.000 2.545 280 Y HA 0.367 4.917 4.550 -0.000 0.000 0.348 280 Y C 0.572 176.478 175.900 0.010 0.000 1.002 280 Y CA -1.212 56.893 58.100 0.008 0.000 1.039 280 Y CB 1.645 40.108 38.460 0.006 0.000 1.271 280 Y HN -0.273 nan 8.280 nan 0.000 0.467 281 R N 0.926 121.535 120.500 0.182 0.000 2.919 281 R HA 0.967 5.307 4.340 0.000 0.000 0.260 281 R C -1.066 175.294 176.300 0.100 0.000 1.067 281 R CA -1.296 54.868 56.100 0.107 0.000 1.003 281 R CB 1.334 31.673 30.300 0.064 0.000 1.192 281 R HN 0.669 nan 8.270 nan 0.000 0.488 282 A N 0.555 123.415 122.820 0.067 0.000 2.425 282 A HA 0.445 4.765 4.320 0.000 0.000 0.249 282 A C 1.200 178.809 177.584 0.042 0.000 1.084 282 A CA 0.114 52.179 52.037 0.047 0.000 0.781 282 A CB 0.434 19.456 19.000 0.036 0.000 1.019 282 A HN 0.958 nan 8.150 nan 0.000 0.490 283 A N 2.160 125.000 122.820 0.033 0.000 1.877 283 A HA 0.153 4.473 4.320 0.000 0.000 0.216 283 A C 1.184 178.781 177.584 0.022 0.000 1.186 283 A CA 2.047 54.101 52.037 0.029 0.000 0.620 283 A CB -0.349 18.662 19.000 0.019 0.000 0.822 283 A HN 0.772 nan 8.150 nan 0.000 0.443 284 T N -0.509 114.056 114.554 0.017 0.000 2.879 284 T HA 0.496 4.846 4.350 0.000 0.000 0.290 284 T C -1.036 173.673 174.700 0.015 0.000 0.993 284 T CA -0.391 61.718 62.100 0.014 0.000 0.975 284 T CB 1.796 70.670 68.868 0.010 0.000 0.981 284 T HN -0.030 nan 8.240 nan 0.000 0.439 285 V N 3.388 123.312 119.914 0.016 0.000 2.364 285 V HA 0.585 4.705 4.120 0.000 0.000 0.272 285 V C 0.833 176.936 176.094 0.014 0.000 1.036 285 V CA -0.853 61.458 62.300 0.018 0.000 0.880 285 V CB 0.751 32.586 31.823 0.021 0.000 0.991 285 V HN 1.118 nan 8.190 nan 0.000 0.460 286 A N 8.564 131.392 122.820 0.013 0.000 2.507 286 A HA 0.354 4.674 4.320 0.000 0.000 0.235 286 A C -0.704 176.886 177.584 0.011 0.000 1.070 286 A CA -0.534 51.509 52.037 0.010 0.000 0.768 286 A CB -0.006 18.999 19.000 0.008 0.000 1.011 286 A HN 0.718 nan 8.150 nan 0.000 0.502 287 P HA 0.081 nan 4.420 nan 0.000 0.235 287 P C 0.020 177.325 177.300 0.009 0.000 1.177 287 P CA 0.865 63.970 63.100 0.008 0.000 0.785 287 P CB 0.428 32.132 31.700 0.006 0.000 0.885 288 E N -1.093 119.111 120.200 0.008 0.000 2.458 288 E HA 0.327 4.677 4.350 0.000 0.000 0.278 288 E C -0.733 175.871 176.600 0.008 0.000 1.004 288 E CA -1.140 55.264 56.400 0.008 0.000 0.823 288 E CB 1.493 31.197 29.700 0.006 0.000 1.396 288 E HN -0.241 nan 8.360 nan 0.000 0.463 289 K N 0.709 121.113 120.400 0.007 0.000 2.544 289 K HA -0.039 4.281 4.320 0.000 0.000 0.274 289 K C -0.534 176.068 176.600 0.003 0.000 0.962 289 K CA 0.727 57.018 56.287 0.005 0.000 0.946 289 K CB 0.245 32.748 32.500 0.004 0.000 0.905 289 K HN 0.309 nan 8.250 nan 0.000 0.521 299 E N 2.515 122.709 120.200 -0.009 0.000 2.383 299 E HA 0.681 5.031 4.350 0.000 0.000 0.275 299 E C -1.832 174.761 176.600 -0.011 0.000 0.918 299 E CA -0.732 55.662 56.400 -0.010 0.000 0.764 299 E CB 2.032 31.726 29.700 -0.009 0.000 1.252 299 E HN 0.290 nan 8.360 nan 0.000 0.449 300 L N 1.744 122.959 121.223 -0.014 0.000 2.415 300 L HA 0.698 5.038 4.340 0.000 0.000 0.256 300 L C -1.488 175.370 176.870 -0.019 0.000 1.010 300 L CA -0.222 54.608 54.840 -0.015 0.000 0.826 300 L CB 2.488 44.538 42.059 -0.015 0.000 1.405 300 L HN 0.706 nan 8.230 nan 0.000 0.410 301 T N 0.992 115.534 114.554 -0.020 0.000 2.937 301 T HA 0.670 5.020 4.350 0.000 0.000 0.297 301 T C -0.432 174.252 174.700 -0.026 0.000 0.991 301 T CA -0.409 61.676 62.100 -0.025 0.000 0.990 301 T CB 0.632 69.485 68.868 -0.026 0.000 0.991 301 T HN 0.447 nan 8.240 nan 0.000 0.440 302 I N 2.710 123.261 120.570 -0.031 0.000 2.396 302 I HA 0.364 4.534 4.170 0.000 0.000 0.292 302 I C 0.609 176.704 176.117 -0.037 0.000 0.999 302 I CA -0.883 60.400 61.300 -0.028 0.000 1.310 302 I CB 1.381 39.364 38.000 -0.027 0.000 1.404 302 I HN 0.473 nan 8.210 nan 0.000 0.496 303 K N 6.839 127.224 120.400 -0.026 0.000 2.234 303 K HA 0.517 4.837 4.320 0.000 0.000 0.282 303 K C -0.707 175.880 176.600 -0.022 0.000 1.039 303 K CA -0.432 55.838 56.287 -0.028 0.000 0.928 303 K CB 0.935 33.427 32.500 -0.014 0.000 1.039 303 K HN 0.435 nan 8.250 nan 0.000 0.470 304 M N 2.363 121.938 119.600 -0.041 0.000 2.644 304 M HA 0.390 4.870 4.480 0.000 0.000 0.304 304 M C -0.564 175.767 176.300 0.051 0.000 1.215 304 M CA -1.176 54.119 55.300 -0.008 0.000 0.871 304 M CB 1.717 34.257 32.600 -0.101 0.000 1.740 304 M HN 0.366 nan 8.290 nan 0.000 0.464 305 V N -0.398 119.610 119.914 0.156 0.000 2.638 305 V HA 0.602 4.722 4.120 0.000 0.000 0.306 305 V C -0.473 175.800 176.094 0.297 0.000 1.052 305 V CA -1.080 61.332 62.300 0.186 0.000 0.885 305 V CB 1.767 33.647 31.823 0.095 0.000 0.999 305 V HN 0.896 nan 8.190 nan 0.000 0.424 306 K N 3.977 124.551 120.400 0.290 0.000 2.489 306 K HA 0.146 4.466 4.320 0.000 0.000 0.278 306 K C 0.286 176.839 176.600 -0.078 0.000 1.000 306 K CA 0.618 56.887 56.287 -0.029 0.000 1.012 306 K CB 0.127 32.588 32.500 -0.066 0.000 0.903 306 K HN 0.951 nan 8.250 nan 0.000 0.485 307 N N 3.337 121.932 118.700 -0.175 0.000 2.493 307 N HA 0.271 5.011 4.740 0.000 0.000 0.275 307 N C -2.446 173.007 175.510 -0.095 0.000 1.186 307 N CA -1.636 51.356 53.050 -0.096 0.000 0.978 307 N CB 0.694 39.127 38.487 -0.090 0.000 1.184 307 N HN 0.499 nan 8.380 nan 0.000 0.487 308 P HA -0.003 nan 4.420 nan 0.000 0.271 308 P C -1.212 176.057 177.300 -0.052 0.000 1.216 308 P CA 0.009 63.078 63.100 -0.050 0.000 0.776 308 P CB 0.661 32.340 31.700 -0.036 0.000 0.881 309 D N 3.269 123.639 120.400 -0.051 0.000 2.402 309 D HA 0.084 4.724 4.640 0.000 0.000 0.235 309 D C 1.417 177.699 176.300 -0.029 0.000 1.226 309 D CA -0.278 53.700 54.000 -0.037 0.000 0.918 309 D CB -0.037 40.741 40.800 -0.036 0.000 1.043 309 D HN 0.213 nan 8.370 nan 0.000 0.506 310 I N 2.878 123.441 120.570 -0.013 0.000 2.091 310 I HA -0.307 3.863 4.170 0.000 0.000 0.239 310 I C 2.454 178.527 176.117 -0.073 0.000 1.061 310 I CA 0.766 62.050 61.300 -0.026 0.000 1.317 310 I CB -0.292 37.729 38.000 0.036 0.000 1.031 310 I HN 0.286 nan 8.210 nan 0.000 0.401 311 V N 1.007 120.940 119.914 0.031 0.000 2.332 311 V HA -0.342 3.778 4.120 0.000 0.000 0.248 311 V C 2.659 178.729 176.094 -0.040 0.000 1.055 311 V CA 2.290 64.622 62.300 0.053 0.000 1.038 311 V CB -0.544 31.417 31.823 0.231 0.000 0.651 311 V HN 0.512 nan 8.190 nan 0.000 0.450 312 A N -0.247 122.562 122.820 -0.019 0.000 1.902 312 A HA -0.080 4.240 4.320 0.000 0.000 0.217 312 A C 2.363 179.909 177.584 -0.063 0.000 1.181 312 A CA 1.938 53.957 52.037 -0.031 0.000 0.623 312 A CB -1.350 17.637 19.000 -0.021 0.000 0.818 312 A HN 0.660 nan 8.150 nan 0.000 0.443 313 G N -0.771 107.978 108.800 -0.084 0.000 2.432 313 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 313 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 313 G C 1.451 176.270 174.900 -0.134 0.000 1.135 313 G CA 1.211 46.254 45.100 -0.095 0.000 0.767 313 G HN 0.330 nan 8.290 nan 0.000 0.550 314 V N 1.294 121.075 119.914 -0.222 0.000 2.379 314 V HA -0.024 4.096 4.120 0.000 0.000 0.245 314 V C 3.227 179.228 176.094 -0.155 0.000 1.044 314 V CA 1.768 63.897 62.300 -0.285 0.000 1.036 314 V CB -0.635 30.800 31.823 -0.648 0.000 0.664 314 V HN 0.429 nan 8.190 nan 0.000 0.453 315 A N -0.137 122.615 122.820 -0.114 0.000 2.121 315 A HA 0.075 4.395 4.320 0.000 0.000 0.218 315 A C 2.236 179.797 177.584 -0.039 0.000 1.154 315 A CA 1.537 53.541 52.037 -0.056 0.000 0.679 315 A CB -0.443 18.536 19.000 -0.035 0.000 0.795 315 A HN 0.548 nan 8.150 nan 0.000 0.458 316 A N -0.940 121.852 122.820 -0.047 0.000 2.123 316 A HA 0.359 4.679 4.320 0.000 0.000 0.214 316 A C 0.711 178.281 177.584 -0.024 0.000 1.152 316 A CA -0.084 51.934 52.037 -0.031 0.000 0.728 316 A CB -0.311 18.668 19.000 -0.035 0.000 0.814 316 A HN 0.336 nan 8.150 nan 0.000 0.464 317 L N 0.598 121.803 121.223 -0.031 0.000 2.615 317 L HA -0.025 4.315 4.340 0.000 0.000 0.284 317 L C 1.191 178.067 176.870 0.010 0.000 1.237 317 L CA 0.981 55.813 54.840 -0.013 0.000 0.905 317 L CB 0.087 42.139 42.059 -0.012 0.000 1.149 317 L HN 0.289 nan 8.230 nan 0.000 0.499 318 K N 1.072 121.483 120.400 0.018 0.000 2.352 318 K HA 0.091 4.411 4.320 0.000 0.000 0.194 318 K C -0.232 176.402 176.600 0.057 0.000 1.038 318 K CA 0.191 56.495 56.287 0.028 0.000 1.023 318 K CB 0.412 32.923 32.500 0.019 0.000 0.840 318 K HN 0.496 nan 8.250 nan 0.000 0.519 319 D N -0.139 120.307 120.400 0.076 0.000 2.481 319 D HA 0.164 4.804 4.640 0.000 0.000 0.246 319 D C -1.127 175.332 176.300 0.266 0.000 1.109 319 D CA -0.451 53.644 54.000 0.159 0.000 0.845 319 D CB 0.468 41.318 40.800 0.083 0.000 1.160 319 D HN 0.116 nan 8.370 nan 0.000 0.534 320 H N 0.454 119.536 119.070 0.019 0.000 2.880 320 H HA -0.189 4.367 4.556 0.000 0.000 0.304 320 H C 0.006 175.353 175.328 0.032 0.000 1.259 320 H CA 0.676 56.741 56.048 0.030 0.000 1.153 320 H CB -1.356 28.420 29.762 0.024 0.000 1.395 320 H HN 0.360 nan 8.280 nan 0.000 0.420 321 R N 2.174 122.733 120.500 0.099 0.000 2.351 321 R HA 0.171 4.511 4.340 0.000 0.000 0.318 321 R C -1.958 174.395 176.300 0.088 0.000 1.055 321 R CA -1.175 54.965 56.100 0.067 0.000 0.968 321 R CB 0.601 30.926 30.300 0.042 0.000 0.974 321 R HN 0.172 nan 8.270 nan 0.000 0.439 322 P HA -0.076 nan 4.420 nan 0.000 0.293 322 P C -1.105 176.317 177.300 0.204 0.000 1.298 322 P CA -0.289 62.909 63.100 0.163 0.000 0.757 322 P CB 0.307 32.110 31.700 0.172 0.000 1.262 323 Y N 0.196 120.589 120.300 0.154 0.000 2.436 323 Y HA 0.267 4.817 4.550 -0.000 0.000 0.336 323 Y C -0.467 175.522 175.900 0.149 0.000 1.049 323 Y CA -0.112 58.091 58.100 0.171 0.000 1.294 323 Y CB 0.093 38.714 38.460 0.268 0.000 1.179 323 Y HN -0.059 nan 8.280 nan 0.000 0.520 324 V N 7.775 127.539 119.914 -0.250 0.000 2.370 324 V HA 0.350 4.470 4.120 0.000 0.000 0.279 324 V C -0.495 175.512 176.094 -0.144 0.000 1.029 324 V CA -0.860 61.407 62.300 -0.055 0.000 0.870 324 V CB 1.043 32.873 31.823 0.012 0.000 0.984 324 V HN 0.565 nan 8.190 nan 0.000 0.451 325 V N 4.267 124.197 119.914 0.027 0.000 2.459 325 V HA 0.853 4.973 4.120 0.000 0.000 0.295 325 V C 0.659 176.807 176.094 0.090 0.000 1.029 325 V CA -0.105 62.202 62.300 0.012 0.000 0.874 325 V CB 1.636 33.482 31.823 0.038 0.000 0.985 325 V HN 0.969 nan 8.190 nan 0.000 0.438 326 G N 2.544 111.380 108.800 0.059 0.000 2.685 326 G HA2 0.782 4.742 3.960 0.000 0.000 0.298 326 G HA3 0.782 4.742 3.960 0.000 0.000 0.298 326 G C -1.665 173.283 174.900 0.080 0.000 1.277 326 G CA -0.492 44.701 45.100 0.155 0.000 0.986 326 G HN 0.344 nan 8.290 nan 0.000 0.487 327 F N -0.476 119.533 119.950 0.099 0.000 2.556 327 F HA 0.732 5.259 4.527 0.000 0.000 0.327 327 F C 0.453 176.324 175.800 0.118 0.000 1.059 327 F CA -0.689 57.377 58.000 0.109 0.000 0.953 327 F CB 2.736 41.797 39.000 0.101 0.000 1.227 327 F HN 0.600 nan 8.300 nan 0.000 0.478 328 A N 1.381 124.385 122.820 0.306 0.000 2.375 328 A HA 0.758 5.078 4.320 0.000 0.000 0.291 328 A C -1.212 176.520 177.584 0.245 0.000 1.160 328 A CA -0.577 51.601 52.037 0.235 0.000 0.747 328 A CB 0.528 19.638 19.000 0.185 0.000 1.170 328 A HN 0.882 nan 8.150 nan 0.000 0.458 329 A N 3.212 126.172 122.820 0.232 0.000 2.582 329 A HA 0.640 4.960 4.320 0.000 0.000 0.336 329 A C -0.294 177.402 177.584 0.186 0.000 1.445 329 A CA -0.335 51.829 52.037 0.211 0.000 0.997 329 A CB 0.033 19.185 19.000 0.254 0.000 1.148 329 A HN 0.630 nan 8.150 nan 0.000 0.514 330 E N 1.191 121.485 120.200 0.158 0.000 2.179 330 E HA 0.314 4.664 4.350 0.000 0.000 0.275 330 E C 0.924 177.578 176.600 0.090 0.000 0.945 330 E CA -0.196 56.296 56.400 0.154 0.000 0.792 330 E CB 1.572 31.363 29.700 0.152 0.000 1.125 330 E HN 0.611 nan 8.360 nan 0.000 0.397 331 T N -0.764 113.846 114.554 0.095 0.000 3.067 331 T HA 0.012 4.362 4.350 0.000 0.000 0.261 331 T C 0.427 175.137 174.700 0.015 0.000 1.110 331 T CA 0.296 62.428 62.100 0.053 0.000 1.113 331 T CB -0.278 68.636 68.868 0.077 0.000 0.917 331 T HN 0.538 nan 8.240 nan 0.000 0.499 332 N N -0.508 118.182 118.700 -0.018 0.000 3.322 332 N HA 0.166 4.906 4.740 0.000 0.000 0.233 332 N C -0.556 174.809 175.510 -0.242 0.000 1.399 332 N CA -0.553 52.447 53.050 -0.084 0.000 0.894 332 N CB -0.023 38.431 38.487 -0.056 0.000 1.440 332 N HN 0.038 nan 8.380 nan 0.000 0.503 333 N N -0.782 117.776 118.700 -0.236 0.000 2.708 333 N HA -0.247 4.493 4.740 0.000 0.000 0.249 333 N C 0.095 175.372 175.510 -0.388 0.000 1.097 333 N CA 0.571 53.410 53.050 -0.352 0.000 0.710 333 N CB -0.472 37.668 38.487 -0.577 0.000 1.032 333 N HN 0.407 nan 8.380 nan 0.000 0.551 334 V N 0.149 119.951 119.914 -0.186 0.000 2.220 334 V HA -0.325 3.795 4.120 0.000 0.000 0.250 334 V C 2.318 178.380 176.094 -0.053 0.000 1.056 334 V CA 2.648 64.905 62.300 -0.071 0.000 1.016 334 V CB -0.680 31.167 31.823 0.039 0.000 0.639 334 V HN 0.561 nan 8.190 nan 0.000 0.446 335 E N -0.170 120.018 120.200 -0.021 0.000 2.114 335 E HA -0.348 4.002 4.350 0.000 0.000 0.199 335 E C 2.111 178.506 176.600 -0.342 0.000 1.008 335 E CA 1.971 58.281 56.400 -0.149 0.000 0.810 335 E CB -0.122 29.563 29.700 -0.025 0.000 0.739 335 E HN 0.641 nan 8.360 nan 0.000 0.456 336 E N 0.245 120.319 120.200 -0.210 0.000 2.005 336 E HA -0.211 4.139 4.350 0.000 0.000 0.198 336 E C 1.895 178.485 176.600 -0.016 0.000 1.010 336 E CA 2.009 58.320 56.400 -0.149 0.000 0.825 336 E CB -0.803 28.818 29.700 -0.132 0.000 0.769 336 E HN 0.542 nan 8.360 nan 0.000 0.456 337 Y N -0.135 120.106 120.300 -0.100 0.000 2.241 337 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 337 Y C 2.272 178.116 175.900 -0.093 0.000 1.166 337 Y CA 0.125 58.184 58.100 -0.069 0.000 1.203 337 Y CB -0.263 38.185 38.460 -0.020 0.000 0.977 337 Y HN 0.194 nan 8.280 nan 0.000 0.529 338 A N 1.049 123.879 122.820 0.018 0.000 1.845 338 A HA -0.220 4.100 4.320 0.000 0.000 0.215 338 A C 2.174 179.662 177.584 -0.160 0.000 1.195 338 A CA 1.676 53.677 52.037 -0.060 0.000 0.616 338 A CB -0.654 18.285 19.000 -0.102 0.000 0.832 338 A HN 0.393 nan 8.150 nan 0.000 0.443 339 R N -0.449 119.826 120.500 -0.374 0.000 2.105 339 R HA -0.185 4.155 4.340 0.000 0.000 0.239 339 R C 2.382 178.603 176.300 -0.132 0.000 1.135 339 R CA 1.656 57.567 56.100 -0.315 0.000 0.967 339 R CB -0.447 29.613 30.300 -0.401 0.000 0.861 339 R HN 0.690 nan 8.270 nan 0.000 0.442 340 Q N 0.615 120.363 119.800 -0.086 0.000 2.119 340 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 340 Q C 1.999 177.980 176.000 -0.031 0.000 0.972 340 Q CA 1.184 56.961 55.803 -0.044 0.000 0.847 340 Q CB 0.038 28.764 28.738 -0.021 0.000 0.903 340 Q HN 0.310 nan 8.270 nan 0.000 0.433 341 K N 0.504 120.893 120.400 -0.018 0.000 2.026 341 K HA -0.139 4.181 4.320 0.000 0.000 0.208 341 K C 2.151 178.756 176.600 0.009 0.000 1.048 341 K CA 0.834 57.122 56.287 0.000 0.000 0.929 341 K CB -0.105 32.412 32.500 0.028 0.000 0.713 341 K HN 0.051 nan 8.250 nan 0.000 0.439 342 R N 0.983 121.491 120.500 0.013 0.000 2.096 342 R HA -0.164 4.176 4.340 0.000 0.000 0.240 342 R C 2.187 178.495 176.300 0.013 0.000 1.139 342 R CA 1.612 57.729 56.100 0.027 0.000 0.952 342 R CB -0.259 30.070 30.300 0.047 0.000 0.854 342 R HN 0.177 nan 8.270 nan 0.000 0.436 343 I N 0.523 121.092 120.570 -0.002 0.000 2.233 343 I HA -0.260 3.910 4.170 0.000 0.000 0.243 343 I C 2.412 178.525 176.117 -0.006 0.000 1.093 343 I CA 1.247 62.545 61.300 -0.004 0.000 1.380 343 I CB -0.270 37.722 38.000 -0.014 0.000 1.067 343 I HN 0.203 nan 8.210 nan 0.000 0.413 344 R N 1.424 121.917 120.500 -0.011 0.000 2.096 344 R HA -0.123 4.217 4.340 0.000 0.000 0.235 344 R C 1.824 178.119 176.300 -0.009 0.000 1.127 344 R CA 1.103 57.195 56.100 -0.013 0.000 0.968 344 R CB -0.570 29.716 30.300 -0.022 0.000 0.861 344 R HN 0.369 nan 8.270 nan 0.000 0.440 345 K N 0.500 120.899 120.400 -0.003 0.000 2.400 345 K HA 0.014 4.334 4.320 0.000 0.000 0.194 345 K C 0.183 176.782 176.600 -0.002 0.000 1.033 345 K CA 0.236 56.523 56.287 -0.000 0.000 1.021 345 K CB -0.047 32.461 32.500 0.014 0.000 0.808 345 K HN 0.317 nan 8.250 nan 0.000 0.505 346 N N 1.106 119.806 118.700 -0.000 0.000 2.814 346 N HA -0.148 4.592 4.740 0.000 0.000 0.247 346 N C -0.841 174.663 175.510 -0.009 0.000 1.089 346 N CA -0.290 52.758 53.050 -0.002 0.000 0.682 346 N CB -1.064 37.420 38.487 -0.006 0.000 0.970 346 N HN 0.078 nan 8.380 nan 0.000 0.554 347 L N -0.188 121.033 121.223 -0.003 0.000 2.468 347 L HA 0.252 4.592 4.340 0.000 0.000 0.254 347 L C 1.451 178.289 176.870 -0.053 0.000 1.171 347 L CA -0.604 54.221 54.840 -0.025 0.000 0.809 347 L CB 0.353 42.416 42.059 0.007 0.000 1.155 347 L HN 0.119 nan 8.230 nan 0.000 0.473 348 D N 0.063 120.360 120.400 -0.172 0.000 2.262 348 D HA 0.159 4.799 4.640 0.000 0.000 0.212 348 D C -0.112 176.170 176.300 -0.029 0.000 0.964 348 D CA 0.936 54.818 54.000 -0.198 0.000 0.875 348 D CB 0.907 41.266 40.800 -0.735 0.000 0.996 348 D HN 0.140 nan 8.370 nan 0.000 0.497 349 L N 0.530 121.712 121.223 -0.069 0.000 2.455 349 L HA 0.517 4.857 4.340 0.000 0.000 0.264 349 L C -1.794 175.105 176.870 0.050 0.000 0.968 349 L CA -0.661 54.234 54.840 0.091 0.000 0.827 349 L CB 2.927 45.049 42.059 0.104 0.000 1.317 349 L HN -0.203 nan 8.230 nan 0.000 0.407 350 I N 3.826 124.461 120.570 0.109 0.000 2.582 350 I HA 0.532 4.702 4.170 0.000 0.000 0.292 350 I C -1.273 174.848 176.117 0.007 0.000 1.066 350 I CA -0.390 60.936 61.300 0.043 0.000 1.053 350 I CB 1.548 39.614 38.000 0.111 0.000 1.241 350 I HN 0.763 nan 8.210 nan 0.000 0.421 351 C N 7.152 126.314 119.300 -0.229 0.000 2.271 351 C HA 0.800 5.260 4.460 0.000 0.000 0.323 351 C C 0.546 175.500 174.990 -0.061 0.000 1.245 351 C CA -0.690 58.159 59.018 -0.282 0.000 1.548 351 C CB -0.251 26.982 27.740 -0.845 0.000 2.214 351 C HN 0.745 nan 8.230 nan 0.000 0.477 352 A N 4.629 127.525 122.820 0.127 0.000 2.305 352 A HA 0.790 5.110 4.320 0.000 0.000 0.322 352 A C -0.142 177.565 177.584 0.206 0.000 1.187 352 A CA -0.530 51.634 52.037 0.212 0.000 0.825 352 A CB 0.510 19.683 19.000 0.289 0.000 1.164 352 A HN 0.987 nan 8.150 nan 0.000 0.498 353 N N 1.082 119.901 118.700 0.199 0.000 2.405 353 N HA 0.419 5.159 4.740 0.000 0.000 0.285 353 N C -1.847 173.723 175.510 0.101 0.000 1.262 353 N CA -0.863 52.278 53.050 0.151 0.000 0.773 353 N CB 1.898 40.483 38.487 0.164 0.000 1.490 353 N HN 0.422 nan 8.380 nan 0.000 0.486 354 D N 1.335 121.764 120.400 0.049 0.000 2.373 354 D HA 0.154 4.794 4.640 0.000 0.000 0.227 354 D C 0.440 176.698 176.300 -0.070 0.000 1.091 354 D CA -0.422 53.582 54.000 0.007 0.000 0.840 354 D CB 1.663 42.465 40.800 0.003 0.000 1.060 354 D HN 0.474 nan 8.370 nan 0.000 0.502 355 V N 1.790 121.640 119.914 -0.106 0.000 3.177 355 V HA 0.116 4.236 4.120 0.000 0.000 0.342 355 V C 1.428 177.371 176.094 -0.250 0.000 1.379 355 V CA 0.256 62.366 62.300 -0.317 0.000 1.191 355 V CB -0.290 31.262 31.823 -0.451 0.000 1.167 355 V HN 0.422 nan 8.190 nan 0.000 0.471 356 S N -0.413 115.218 115.700 -0.115 0.000 2.496 356 S HA 0.180 4.650 4.470 0.000 0.000 0.224 356 S C 0.729 175.290 174.600 -0.066 0.000 0.996 356 S CA 0.043 58.208 58.200 -0.057 0.000 0.927 356 S CB -0.254 62.933 63.200 -0.021 0.000 0.774 356 S HN 0.777 nan 8.310 nan 0.000 0.524 357 Q N 0.624 120.364 119.800 -0.100 0.000 2.416 357 Q HA 0.412 4.752 4.340 0.000 0.000 0.279 357 Q C -2.188 173.748 176.000 -0.106 0.000 1.101 357 Q CA -2.393 53.364 55.803 -0.078 0.000 0.830 357 Q CB 1.719 30.425 28.738 -0.054 0.000 1.402 357 Q HN 0.047 nan 8.270 nan 0.000 0.445 358 P HA -0.111 nan 4.420 nan 0.000 0.231 358 P C 1.014 178.285 177.300 -0.048 0.000 1.168 358 P CA 1.028 64.094 63.100 -0.056 0.000 0.779 358 P CB 0.242 31.926 31.700 -0.027 0.000 0.844 359 T N -2.576 111.951 114.554 -0.045 0.000 2.737 359 T HA -0.096 4.254 4.350 0.000 0.000 0.265 359 T C 1.186 175.864 174.700 -0.037 0.000 1.038 359 T CA 0.801 62.882 62.100 -0.032 0.000 1.144 359 T CB -0.512 68.341 68.868 -0.025 0.000 0.866 359 T HN 0.273 nan 8.240 nan 0.000 0.434 360 Q N -0.061 119.705 119.800 -0.057 0.000 2.712 360 Q HA 0.633 4.973 4.340 0.000 0.000 0.267 360 Q C 0.661 176.589 176.000 -0.120 0.000 1.062 360 Q CA -0.916 54.852 55.803 -0.058 0.000 0.888 360 Q CB 1.520 30.233 28.738 -0.040 0.000 1.374 360 Q HN 0.470 nan 8.270 nan 0.000 0.498 361 G N 0.338 109.075 108.800 -0.105 0.000 2.578 361 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 361 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 361 G C -0.663 174.181 174.900 -0.094 0.000 1.176 361 G CA -0.215 44.765 45.100 -0.199 0.000 0.968 361 G HN 0.742 nan 8.290 nan 0.000 0.583 362 F N 0.079 120.041 119.950 0.020 0.000 2.411 362 F HA 0.741 5.268 4.527 0.000 0.000 0.324 362 F C 1.357 177.153 175.800 -0.007 0.000 1.086 362 F CA -0.209 57.796 58.000 0.009 0.000 1.028 362 F CB 0.936 39.953 39.000 0.029 0.000 1.284 362 F HN 0.614 nan 8.300 nan 0.000 0.501 363 N N -1.258 117.628 118.700 0.310 0.000 2.946 363 N HA -0.242 4.498 4.740 0.000 0.000 0.223 363 N C 0.209 175.773 175.510 0.091 0.000 0.850 363 N CA 1.466 54.614 53.050 0.163 0.000 1.057 363 N CB -1.302 37.296 38.487 0.186 0.000 1.020 363 N HN 0.844 nan 8.380 nan 0.000 0.616 364 S N -0.290 115.460 115.700 0.083 0.000 2.690 364 S HA 0.457 4.927 4.470 0.000 0.000 0.285 364 S C 0.471 175.087 174.600 0.026 0.000 1.135 364 S CA -0.515 57.707 58.200 0.037 0.000 1.020 364 S CB 1.619 64.829 63.200 0.017 0.000 1.159 364 S HN 0.056 nan 8.310 nan 0.000 0.534 365 D N 0.255 120.664 120.400 0.015 0.000 2.398 365 D HA 0.261 4.901 4.640 0.000 0.000 0.210 365 D C -0.476 175.834 176.300 0.016 0.000 1.094 365 D CA 0.053 54.061 54.000 0.014 0.000 0.839 365 D CB 0.108 40.913 40.800 0.008 0.000 0.963 365 D HN 0.361 nan 8.370 nan 0.000 0.506 366 N N 1.110 119.818 118.700 0.014 0.000 2.381 366 N HA 0.408 5.148 4.740 0.000 0.000 0.294 366 N C -0.964 174.556 175.510 0.016 0.000 1.216 366 N CA -0.425 52.633 53.050 0.013 0.000 0.803 366 N CB 2.182 40.672 38.487 0.005 0.000 1.372 366 N HN -0.115 nan 8.380 nan 0.000 0.500 367 N N -0.803 117.911 118.700 0.024 0.000 2.846 367 N HA 0.463 5.203 4.740 0.000 0.000 0.248 367 N C -2.035 173.502 175.510 0.044 0.000 1.097 367 N CA -0.392 52.679 53.050 0.035 0.000 1.013 367 N CB 1.568 40.091 38.487 0.060 0.000 1.686 367 N HN 0.631 nan 8.380 nan 0.000 0.520 368 A N 2.373 125.219 122.820 0.042 0.000 2.340 368 A HA 0.901 5.221 4.320 0.000 0.000 0.331 368 A C -1.126 176.500 177.584 0.070 0.000 1.140 368 A CA -0.383 51.678 52.037 0.040 0.000 0.801 368 A CB 0.691 19.703 19.000 0.019 0.000 1.234 368 A HN 0.552 nan 8.150 nan 0.000 0.469 369 L N 0.916 122.178 121.223 0.065 0.000 2.393 369 L HA 0.502 4.842 4.340 0.000 0.000 0.260 369 L C -0.601 176.317 176.870 0.080 0.000 1.002 369 L CA -0.493 54.402 54.840 0.091 0.000 0.818 369 L CB 2.571 44.686 42.059 0.094 0.000 1.369 369 L HN 0.941 nan 8.230 nan 0.000 0.412 370 H N 2.792 121.833 119.070 -0.048 0.000 2.906 370 H HA 0.511 5.067 4.556 0.000 0.000 0.324 370 H C -1.388 173.723 175.328 -0.361 0.000 0.973 370 H CA -0.759 55.170 56.048 -0.199 0.000 1.321 370 H CB 1.236 30.917 29.762 -0.135 0.000 1.535 370 H HN 0.376 nan 8.280 nan 0.000 0.518 371 L N 5.615 126.734 121.223 -0.173 0.000 2.334 371 L HA 0.395 4.735 4.340 0.000 0.000 0.277 371 L C -0.924 175.653 176.870 -0.488 0.000 1.075 371 L CA -0.461 54.279 54.840 -0.166 0.000 0.804 371 L CB 0.902 43.043 42.059 0.137 0.000 1.174 371 L HN 0.509 nan 8.230 nan 0.000 0.438 372 F N 0.877 120.921 119.950 0.156 0.000 2.565 372 F HA 0.582 5.109 4.527 0.000 0.000 0.313 372 F C -0.126 175.833 175.800 0.265 0.000 1.091 372 F CA -0.525 57.491 58.000 0.026 0.000 0.915 372 F CB 1.775 40.704 39.000 -0.117 0.000 1.208 372 F HN 0.595 nan 8.300 nan 0.000 0.453 373 W N 1.068 122.470 121.300 0.169 0.000 3.019 373 W HA 0.555 5.215 4.660 0.000 0.000 0.412 373 W C 0.412 176.987 176.519 0.094 0.000 1.087 373 W CA -0.662 56.750 57.345 0.111 0.000 1.170 373 W CB 0.122 29.645 29.460 0.105 0.000 1.483 373 W HN 0.427 nan 8.180 nan 0.000 0.606 374 Q N 0.814 120.842 119.800 0.380 0.000 1.967 374 Q HA -0.184 4.156 4.340 0.000 0.000 0.210 374 Q C 0.987 177.008 176.000 0.036 0.000 1.005 374 Q CA 2.799 58.720 55.803 0.197 0.000 0.862 374 Q CB -0.588 28.311 28.738 0.267 0.000 0.939 374 Q HN 0.539 nan 8.270 nan 0.000 0.417 375 D N -0.934 119.496 120.400 0.050 0.000 2.559 375 D HA 0.367 5.007 4.640 0.000 0.000 0.234 375 D C 0.263 176.386 176.300 -0.295 0.000 1.226 375 D CA 0.605 54.577 54.000 -0.048 0.000 0.830 375 D CB 0.618 41.479 40.800 0.101 0.000 1.028 375 D HN 0.301 nan 8.370 nan 0.000 0.492 376 G N 1.104 109.354 108.800 -0.917 0.000 2.428 376 G HA2 0.433 4.393 3.960 0.000 0.000 0.304 376 G HA3 0.433 4.393 3.960 0.000 0.000 0.304 376 G C -2.183 171.689 174.900 -1.713 0.000 1.303 376 G CA -0.769 43.609 45.100 -1.203 0.000 0.825 376 G HN 0.194 nan 8.290 nan 0.000 0.484 377 D N -1.524 118.066 120.400 -1.349 0.000 2.648 377 D HA 0.645 5.285 4.640 0.000 0.000 0.244 377 D C -1.132 174.997 176.300 -0.285 0.000 1.244 377 D CA -0.763 52.725 54.000 -0.852 0.000 0.772 377 D CB 2.324 42.876 40.800 -0.413 0.000 1.379 377 D HN 0.462 nan 8.370 nan 0.000 0.428 378 K N 0.846 121.267 120.400 0.035 0.000 2.546 378 K HA 0.517 4.837 4.320 0.000 0.000 0.264 378 K C -1.990 174.642 176.600 0.053 0.000 0.937 378 K CA -0.832 55.534 56.287 0.132 0.000 0.833 378 K CB 2.618 35.300 32.500 0.304 0.000 1.378 378 K HN 0.455 nan 8.250 nan 0.000 0.432 379 V N 4.527 124.395 119.914 -0.076 0.000 2.435 379 V HA 0.465 4.586 4.120 0.000 0.000 0.290 379 V C -0.198 175.851 176.094 -0.074 0.000 1.030 379 V CA -0.836 61.356 62.300 -0.181 0.000 0.881 379 V CB 1.473 33.076 31.823 -0.368 0.000 0.983 379 V HN 0.568 nan 8.190 nan 0.000 0.445 380 L N 7.305 128.502 121.223 -0.043 0.000 2.276 380 L HA 0.460 4.800 4.340 0.000 0.000 0.286 380 L C -2.412 174.448 176.870 -0.016 0.000 1.024 380 L CA -1.747 53.086 54.840 -0.012 0.000 0.826 380 L CB 1.834 43.903 42.059 0.017 0.000 1.211 380 L HN 0.432 nan 8.230 nan 0.000 0.422 381 P HA 0.005 nan 4.420 nan 0.000 0.269 381 P C -0.218 177.082 177.300 -0.001 0.000 1.209 381 P CA -0.577 62.513 63.100 -0.017 0.000 0.776 381 P CB 0.526 32.216 31.700 -0.017 0.000 0.876 382 L N 2.510 123.733 121.223 -0.001 0.000 2.613 382 L HA 0.046 4.386 4.340 0.000 0.000 0.304 382 L C 0.347 177.223 176.870 0.010 0.000 1.266 382 L CA 1.551 56.396 54.840 0.007 0.000 0.868 382 L CB -0.582 41.477 42.059 0.001 0.000 1.111 382 L HN 0.463 nan 8.230 nan 0.000 0.515 383 E N 1.342 121.552 120.200 0.017 0.000 2.432 383 E HA 0.396 4.746 4.350 0.000 0.000 0.279 383 E C -1.462 175.150 176.600 0.021 0.000 1.099 383 E CA -0.674 55.736 56.400 0.017 0.000 0.859 383 E CB 0.938 30.651 29.700 0.021 0.000 1.402 383 E HN 0.545 nan 8.360 nan 0.000 0.451 384 R N 2.048 122.559 120.500 0.019 0.000 2.316 384 R HA 0.329 4.669 4.340 0.000 0.000 0.314 384 R C 0.726 177.043 176.300 0.028 0.000 1.069 384 R CA -0.423 55.689 56.100 0.020 0.000 0.959 384 R CB 0.505 30.815 30.300 0.016 0.000 0.987 384 R HN 0.433 nan 8.270 nan 0.000 0.446 385 K N 2.490 122.909 120.400 0.033 0.000 2.127 385 K HA -0.316 4.004 4.320 0.000 0.000 0.212 385 K C 1.286 177.914 176.600 0.045 0.000 1.050 385 K CA 2.420 58.733 56.287 0.043 0.000 0.929 385 K CB -0.015 32.510 32.500 0.041 0.000 0.715 385 K HN 0.575 nan 8.250 nan 0.000 0.457 386 E N 0.791 121.014 120.200 0.038 0.000 2.049 386 E HA -0.229 4.121 4.350 0.000 0.000 0.198 386 E C 1.905 178.527 176.600 0.036 0.000 1.007 386 E CA 1.396 57.819 56.400 0.039 0.000 0.809 386 E CB -0.295 29.424 29.700 0.032 0.000 0.749 386 E HN 0.227 nan 8.360 nan 0.000 0.450 387 L N 0.046 121.287 121.223 0.030 0.000 2.240 387 L HA 0.038 4.378 4.340 0.000 0.000 0.211 387 L C 1.943 178.831 176.870 0.031 0.000 1.106 387 L CA 0.976 55.832 54.840 0.026 0.000 0.793 387 L CB -0.198 41.873 42.059 0.020 0.000 0.927 387 L HN 0.148 nan 8.230 nan 0.000 0.446 388 L N 0.090 121.337 121.223 0.040 0.000 2.046 388 L HA 0.013 4.353 4.340 0.000 0.000 0.208 388 L C 2.349 179.256 176.870 0.062 0.000 1.077 388 L CA 2.070 56.941 54.840 0.051 0.000 0.747 388 L CB -1.487 40.610 42.059 0.063 0.000 0.896 388 L HN 0.308 nan 8.230 nan 0.000 0.432 389 G N -1.352 107.487 108.800 0.064 0.000 2.514 389 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 389 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 389 G C 1.463 176.390 174.900 0.047 0.000 1.198 389 G CA 0.943 46.083 45.100 0.067 0.000 0.780 389 G HN 0.522 nan 8.290 nan 0.000 0.565 390 Q N -0.272 119.548 119.800 0.033 0.000 2.077 390 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 390 Q C 2.730 178.738 176.000 0.014 0.000 0.989 390 Q CA 1.370 57.184 55.803 0.019 0.000 0.853 390 Q CB -0.307 28.440 28.738 0.014 0.000 0.907 390 Q HN 0.484 nan 8.270 nan 0.000 0.418 391 L N -0.153 121.081 121.223 0.019 0.000 2.017 391 L HA -0.215 4.125 4.340 0.000 0.000 0.208 391 L C 2.371 179.248 176.870 0.012 0.000 1.073 391 L CA 0.629 55.477 54.840 0.013 0.000 0.745 391 L CB -0.532 41.538 42.059 0.018 0.000 0.894 391 L HN 0.307 nan 8.230 nan 0.000 0.432 392 L N -0.122 121.120 121.223 0.031 0.000 2.012 392 L HA -0.231 4.109 4.340 0.000 0.000 0.210 392 L C 2.353 179.230 176.870 0.011 0.000 1.073 392 L CA 1.675 56.534 54.840 0.032 0.000 0.748 392 L CB -0.753 41.357 42.059 0.086 0.000 0.891 392 L HN 0.121 nan 8.230 nan 0.000 0.431 393 L N -0.103 121.129 121.223 0.015 0.000 1.990 393 L HA -0.258 4.082 4.340 0.000 0.000 0.213 393 L C 2.214 179.067 176.870 -0.029 0.000 1.072 393 L CA 2.133 56.970 54.840 -0.005 0.000 0.755 393 L CB -1.305 40.751 42.059 -0.005 0.000 0.889 393 L HN 0.344 nan 8.230 nan 0.000 0.432 394 D N -0.604 119.780 120.400 -0.026 0.000 2.133 394 D HA -0.237 4.403 4.640 0.000 0.000 0.192 394 D C 2.166 178.430 176.300 -0.061 0.000 1.001 394 D CA 1.422 55.399 54.000 -0.038 0.000 0.844 394 D CB 0.046 40.829 40.800 -0.028 0.000 0.944 394 D HN 0.399 nan 8.370 nan 0.000 0.447 395 E N 0.099 120.261 120.200 -0.064 0.000 2.051 395 E HA -0.095 4.255 4.350 0.000 0.000 0.192 395 E C 2.276 178.787 176.600 -0.150 0.000 0.991 395 E CA 0.624 56.958 56.400 -0.111 0.000 0.799 395 E CB -0.279 29.366 29.700 -0.091 0.000 0.748 395 E HN 0.340 nan 8.360 nan 0.000 0.449 396 I N -0.459 120.055 120.570 -0.093 0.000 2.208 396 I HA -0.271 3.899 4.170 0.000 0.000 0.245 396 I C 2.158 178.195 176.117 -0.133 0.000 1.097 396 I CA 0.770 62.029 61.300 -0.069 0.000 1.363 396 I CB -0.261 37.739 38.000 0.000 0.000 1.051 396 I HN 0.031 nan 8.210 nan 0.000 0.413 397 V N 0.426 120.279 119.914 -0.101 0.000 2.358 397 V HA -0.253 3.867 4.120 0.000 0.000 0.246 397 V C 2.496 178.541 176.094 -0.081 0.000 1.047 397 V CA 2.361 64.617 62.300 -0.074 0.000 1.035 397 V CB -0.810 30.980 31.823 -0.055 0.000 0.658 397 V HN 0.465 nan 8.190 nan 0.000 0.452 398 T N -0.403 114.078 114.554 -0.120 0.000 2.708 398 T HA -0.171 4.179 4.350 0.000 0.000 0.266 398 T C 2.149 176.720 174.700 -0.216 0.000 1.037 398 T CA 1.150 63.166 62.100 -0.141 0.000 1.146 398 T CB -0.251 68.534 68.868 -0.138 0.000 0.865 398 T HN 0.247 nan 8.240 nan 0.000 0.435 399 R N 0.136 120.454 120.500 -0.304 0.000 2.105 399 R HA -0.076 4.264 4.340 0.000 0.000 0.239 399 R C 2.190 178.194 176.300 -0.494 0.000 1.135 399 R CA 1.241 57.094 56.100 -0.411 0.000 0.967 399 R CB -0.911 29.133 30.300 -0.425 0.000 0.861 399 R HN 0.533 nan 8.270 nan 0.000 0.442 400 Y N 2.153 122.014 120.300 -0.732 0.000 2.133 400 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 400 Y C 1.833 177.500 175.900 -0.388 0.000 1.134 400 Y CA 1.542 59.154 58.100 -0.813 0.000 1.133 400 Y CB -0.297 37.795 38.460 -0.613 0.000 0.987 400 Y HN -0.011 nan 8.280 nan 0.000 0.502 401 D N 0.251 120.444 120.400 -0.344 0.000 2.123 401 D HA -0.220 4.420 4.640 0.000 0.000 0.196 401 D C 2.090 178.216 176.300 -0.290 0.000 0.992 401 D CA 1.666 55.471 54.000 -0.326 0.000 0.833 401 D CB -0.357 40.358 40.800 -0.141 0.000 0.954 401 D HN 0.661 nan 8.370 nan 0.000 0.455 402 E N 1.167 121.227 120.200 -0.233 0.000 2.023 402 E HA -0.242 4.108 4.350 0.000 0.000 0.196 402 E C 2.025 178.530 176.600 -0.159 0.000 1.003 402 E CA 1.262 57.567 56.400 -0.159 0.000 0.809 402 E CB -0.018 29.606 29.700 -0.126 0.000 0.755 402 E HN 0.052 nan 8.360 nan 0.000 0.449 403 K N 0.228 120.519 120.400 -0.182 0.000 2.160 403 K HA -0.177 4.143 4.320 0.000 0.000 0.206 403 K C 0.774 177.281 176.600 -0.156 0.000 1.047 403 K CA 1.491 57.719 56.287 -0.099 0.000 0.930 403 K CB -0.108 32.401 32.500 0.016 0.000 0.720 403 K HN 0.023 nan 8.250 nan 0.000 0.450 404 N N 1.084 119.594 118.700 -0.316 0.000 2.623 404 N HA 0.015 4.755 4.740 0.000 0.000 0.263 404 N C -0.626 174.766 175.510 -0.197 0.000 1.218 404 N CA -0.058 52.808 53.050 -0.306 0.000 0.949 404 N CB 0.227 38.375 38.487 -0.564 0.000 1.270 404 N HN 0.061 nan 8.380 nan 0.000 0.507 405 R N 0.000 120.422 120.500 -0.129 0.000 2.786 405 R HA 0.000 4.340 4.340 0.000 0.000 0.208 405 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 405 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 405 R HN 0.000 nan 8.270 nan 0.000 0.535