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 3i68_1_A DATA FIRST_RESID 159 DATA SEQUENCE ESYNPEFFLY DIFLKFCLKY IDGEICHDLF LLLGKYNILP YDTSNDSIYA DATA SEQUENCE CTNIKHLDFI NPFGVAAGFD KNGVCIDSIL KLGFSFIEIG TITPRGQTGN DATA SEQUENCE AKPRIFRDVE SRSIINSCGF NNMGCDKVTE NLILFRKRQE EDKLLSKHIV DATA SEQUENCE GVSIGKNKDT VNIVDDLKYC INKIGRYADY IAINVSSPNT PGLRDNQEAG DATA SEQUENCE KLKNIILSVK EEIDNLEKNN IMNDEXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXFLWFN TTKKKPLVFV KLAPDLNQEQ KKEIADVLLE TNIDGMIISN DATA SEQUENCE TTTQINDIKS FENKKGGVSG AKLKDISTKF ICEMYNYTNK QIPIIASGGI DATA SEQUENCE FSGLDALEKI EAGASVCQLY SCLVFNGMKS AVQIKRELNH LLYQRGYYNL DATA SEQUENCE KEAIGRKH 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 159 E HA 0.000 nan 4.350 nan 0.000 0.291 159 E C 0.000 176.626 176.600 0.044 0.000 1.382 159 E CA 0.000 56.497 56.400 0.161 0.000 0.976 159 E CB 0.000 29.901 29.700 0.335 0.000 0.812 160 S N -0.913 114.822 115.700 0.058 0.000 3.303 160 S HA -0.131 4.317 4.470 -0.037 0.000 0.798 160 S C -1.345 173.163 174.600 -0.153 0.000 0.982 160 S CA -0.450 57.689 58.200 -0.101 0.000 1.226 160 S CB -0.760 62.202 63.200 -0.397 0.000 0.835 160 S HN 0.434 nan 8.310 nan 0.000 0.285 161 Y N 2.193 122.473 120.300 -0.033 0.000 2.480 161 Y HA 0.449 4.977 4.550 -0.037 0.000 0.338 161 Y C 1.185 177.118 175.900 0.056 0.000 1.220 161 Y CA 0.276 58.351 58.100 -0.042 0.000 1.430 161 Y CB 0.564 39.001 38.460 -0.038 0.000 1.311 161 Y HN 0.704 nan 8.280 nan 0.000 0.575 162 N N 2.463 121.368 118.700 0.343 0.000 2.265 162 N HA 0.374 5.092 4.740 -0.037 0.000 0.300 162 N C -2.064 173.642 175.510 0.327 0.000 1.148 162 N CA -1.626 51.640 53.050 0.360 0.000 0.772 162 N CB 2.060 40.880 38.487 0.554 0.000 1.434 162 N HN 0.201 nan 8.380 nan 0.000 0.481 163 P HA -0.101 nan 4.420 nan 0.000 0.217 163 P C 0.335 177.779 177.300 0.240 0.000 1.151 163 P CA 1.251 64.469 63.100 0.196 0.000 0.828 163 P CB 0.389 32.148 31.700 0.098 0.000 0.788 164 E N -0.712 119.602 120.200 0.191 0.000 2.070 164 E HA -0.195 4.133 4.350 -0.037 0.000 0.197 164 E C 1.970 178.689 176.600 0.199 0.000 1.004 164 E CA 1.219 57.694 56.400 0.125 0.000 0.805 164 E CB -0.640 29.079 29.700 0.032 0.000 0.744 164 E HN 0.236 nan 8.360 nan 0.000 0.451 165 F N -0.205 119.894 119.950 0.249 0.000 2.134 165 F HA -0.152 4.353 4.527 -0.037 0.000 0.299 165 F C 2.152 178.119 175.800 0.278 0.000 1.097 165 F CA 1.100 59.260 58.000 0.266 0.000 1.264 165 F CB -0.328 38.807 39.000 0.225 0.000 1.001 165 F HN 0.010 nan 8.300 nan 0.000 0.479 166 F N -0.087 120.041 119.950 0.296 0.000 2.113 166 F HA -0.169 4.336 4.527 -0.036 0.000 0.297 166 F C 1.998 177.876 175.800 0.131 0.000 1.103 166 F CA 0.972 59.082 58.000 0.184 0.000 1.248 166 F CB -0.296 38.778 39.000 0.124 0.000 0.999 166 F HN -0.206 nan 8.300 nan 0.000 0.475 167 L N -0.139 121.186 121.223 0.171 0.000 1.997 167 L HA -0.297 4.021 4.340 -0.037 0.000 0.216 167 L C 2.244 179.056 176.870 -0.096 0.000 1.074 167 L CA 1.968 56.776 54.840 -0.053 0.000 0.763 167 L CB -1.758 40.191 42.059 -0.183 0.000 0.890 167 L HN 0.189 nan 8.230 nan 0.000 0.434 168 Y N -0.351 120.011 120.300 0.103 0.000 2.293 168 Y HA -0.177 4.352 4.550 -0.036 0.000 0.291 168 Y C 2.398 178.416 175.900 0.196 0.000 1.137 168 Y CA 1.085 59.301 58.100 0.194 0.000 1.202 168 Y CB -0.487 38.068 38.460 0.158 0.000 0.990 168 Y HN 0.269 nan 8.280 nan 0.000 0.537 169 D N -0.328 120.200 120.400 0.213 0.000 2.224 169 D HA -0.091 4.527 4.640 -0.037 0.000 0.205 169 D C 2.153 178.472 176.300 0.032 0.000 0.965 169 D CA 0.909 54.972 54.000 0.105 0.000 0.852 169 D CB -0.196 40.652 40.800 0.080 0.000 0.947 169 D HN 0.325 nan 8.370 nan 0.000 0.494 170 I N 0.036 120.568 120.570 -0.064 0.000 2.163 170 I HA -0.234 3.914 4.170 -0.037 0.000 0.240 170 I C 2.226 178.455 176.117 0.185 0.000 1.081 170 I CA 0.750 62.038 61.300 -0.021 0.000 1.353 170 I CB -0.257 37.677 38.000 -0.111 0.000 1.054 170 I HN -0.091 nan 8.210 nan 0.000 0.407 171 F N 1.136 121.142 119.950 0.093 0.000 2.161 171 F HA -0.284 4.221 4.527 -0.037 0.000 0.300 171 F C 2.318 178.359 175.800 0.402 0.000 1.089 171 F CA 1.571 59.694 58.000 0.203 0.000 1.282 171 F CB 0.014 39.133 39.000 0.198 0.000 1.010 171 F HN -0.029 nan 8.300 nan 0.000 0.485 172 L N 0.484 121.931 121.223 0.373 0.000 2.072 172 L HA -0.176 4.142 4.340 -0.037 0.000 0.205 172 L C 2.266 179.215 176.870 0.132 0.000 1.079 172 L CA 1.569 56.551 54.840 0.236 0.000 0.752 172 L CB -0.540 41.523 42.059 0.007 0.000 0.906 172 L HN -0.018 nan 8.230 nan 0.000 0.436 173 K N -0.765 119.712 120.400 0.128 0.000 2.097 173 K HA -0.215 4.083 4.320 -0.037 0.000 0.206 173 K C 1.997 178.666 176.600 0.115 0.000 1.049 173 K CA 1.841 58.189 56.287 0.102 0.000 0.933 173 K CB -0.383 32.169 32.500 0.087 0.000 0.717 173 K HN 0.325 nan 8.250 nan 0.000 0.442 174 F N 1.400 121.365 119.950 0.026 0.000 2.102 174 F HA -0.277 4.228 4.527 -0.037 0.000 0.298 174 F C 2.121 177.962 175.800 0.069 0.000 1.105 174 F CA 1.364 59.413 58.000 0.082 0.000 1.239 174 F CB -0.332 38.703 39.000 0.058 0.000 0.991 174 F HN -0.024 nan 8.300 nan 0.000 0.474 175 C N 0.331 119.709 119.300 0.129 0.000 2.425 175 C HA -0.146 4.292 4.460 -0.037 0.000 0.277 175 C C 2.623 177.601 174.990 -0.020 0.000 1.280 175 C CA 0.702 59.734 59.018 0.025 0.000 1.744 175 C CB -1.540 26.229 27.740 0.048 0.000 1.989 175 C HN 0.622 nan 8.230 nan 0.000 0.491 176 L N 1.619 122.836 121.223 -0.011 0.000 2.046 176 L HA -0.105 4.213 4.340 -0.037 0.000 0.208 176 L C 2.481 179.287 176.870 -0.107 0.000 1.077 176 L CA 1.885 56.706 54.840 -0.031 0.000 0.747 176 L CB -0.870 41.192 42.059 0.005 0.000 0.896 176 L HN 0.331 nan 8.230 nan 0.000 0.432 177 K N -2.062 118.195 120.400 -0.238 0.000 2.025 177 K HA -0.182 4.116 4.320 -0.037 0.000 0.207 177 K C 1.921 178.191 176.600 -0.549 0.000 1.049 177 K CA 1.765 57.772 56.287 -0.467 0.000 0.933 177 K CB -0.176 31.867 32.500 -0.761 0.000 0.714 177 K HN 0.335 nan 8.250 nan 0.000 0.438 178 Y N 0.187 120.307 120.300 -0.301 0.000 2.441 178 Y HA 0.206 4.734 4.550 -0.037 0.000 0.288 178 Y C 0.690 176.493 175.900 -0.163 0.000 1.118 178 Y CA -0.307 57.621 58.100 -0.286 0.000 1.215 178 Y CB 0.561 38.707 38.460 -0.522 0.000 1.118 178 Y HN -0.099 nan 8.280 nan 0.000 0.547 179 I N 0.780 121.349 120.570 -0.001 0.000 2.460 179 I HA 0.124 4.272 4.170 -0.037 0.000 0.298 179 I C -0.256 175.865 176.117 0.006 0.000 0.989 179 I CA -1.306 60.003 61.300 0.016 0.000 1.173 179 I CB 1.015 39.029 38.000 0.024 0.000 1.338 179 I HN 0.054 nan 8.210 nan 0.000 0.456 180 D N 3.360 123.762 120.400 0.005 0.000 2.583 180 D HA 0.019 4.637 4.640 -0.037 0.000 0.232 180 D C 1.499 177.784 176.300 -0.025 0.000 1.128 180 D CA 0.882 54.870 54.000 -0.020 0.000 0.859 180 D CB 1.120 41.901 40.800 -0.031 0.000 1.169 180 D HN 0.751 nan 8.370 nan 0.000 0.481 181 G N 3.392 112.159 108.800 -0.056 0.000 2.514 181 G HA2 -0.370 3.568 3.960 -0.037 0.000 0.217 181 G HA3 -0.370 3.568 3.960 -0.037 0.000 0.217 181 G C 1.270 176.150 174.900 -0.032 0.000 1.198 181 G CA 1.024 46.093 45.100 -0.051 0.000 0.780 181 G HN 0.716 nan 8.290 nan 0.000 0.565 182 E N -0.217 119.932 120.200 -0.084 0.000 2.118 182 E HA -0.120 4.208 4.350 -0.037 0.000 0.195 182 E C 2.536 179.145 176.600 0.014 0.000 0.992 182 E CA 0.738 57.108 56.400 -0.050 0.000 0.804 182 E CB -0.105 29.536 29.700 -0.098 0.000 0.741 182 E HN 0.358 nan 8.360 nan 0.000 0.458 183 I N 0.796 121.366 120.570 0.000 0.000 2.226 183 I HA -0.308 3.840 4.170 -0.037 0.000 0.245 183 I C 2.454 178.596 176.117 0.041 0.000 1.100 183 I CA 0.830 62.140 61.300 0.016 0.000 1.374 183 I CB -1.241 36.763 38.000 0.006 0.000 1.057 183 I HN 0.398 nan 8.210 nan 0.000 0.413 184 C N -0.163 119.179 119.300 0.069 0.000 2.436 184 C HA -0.216 4.222 4.460 -0.037 0.000 0.277 184 C C 2.848 177.978 174.990 0.234 0.000 1.241 184 C CA 1.119 60.222 59.018 0.142 0.000 1.721 184 C CB -1.370 26.478 27.740 0.180 0.000 2.043 184 C HN 0.544 nan 8.230 nan 0.000 0.472 185 H N 1.236 120.348 119.070 0.071 0.000 2.289 185 H HA -0.150 4.384 4.556 -0.037 0.000 0.296 185 H C 1.758 177.096 175.328 0.017 0.000 1.091 185 H CA 2.342 58.390 56.048 0.000 0.000 1.274 185 H CB -0.324 29.359 29.762 -0.132 0.000 1.364 185 H HN 0.401 nan 8.280 nan 0.000 0.490 186 D N -0.244 120.202 120.400 0.077 0.000 2.144 186 D HA -0.137 4.481 4.640 -0.037 0.000 0.199 186 D C 2.309 178.603 176.300 -0.010 0.000 0.984 186 D CA 0.992 55.003 54.000 0.018 0.000 0.834 186 D CB -0.446 40.376 40.800 0.036 0.000 0.955 186 D HN 0.334 nan 8.370 nan 0.000 0.465 187 L N -0.369 120.840 121.223 -0.023 0.000 2.056 187 L HA -0.078 4.240 4.340 -0.037 0.000 0.207 187 L C 1.990 178.775 176.870 -0.141 0.000 1.078 187 L CA 1.541 56.321 54.840 -0.099 0.000 0.749 187 L CB -0.762 41.191 42.059 -0.176 0.000 0.901 187 L HN -0.090 nan 8.230 nan 0.000 0.433 188 F N -0.802 119.147 119.950 -0.003 0.000 2.234 188 F HA -0.136 4.368 4.527 -0.038 0.000 0.299 188 F C 2.221 177.968 175.800 -0.088 0.000 1.087 188 F CA 1.034 59.017 58.000 -0.029 0.000 1.340 188 F CB -0.344 38.631 39.000 -0.041 0.000 1.031 188 F HN 0.028 nan 8.300 nan 0.000 0.500 189 L N -0.593 120.624 121.223 -0.010 0.000 2.083 189 L HA -0.225 4.093 4.340 -0.037 0.000 0.209 189 L C 2.400 179.279 176.870 0.015 0.000 1.083 189 L CA 0.814 55.624 54.840 -0.050 0.000 0.752 189 L CB -0.596 41.393 42.059 -0.117 0.000 0.899 189 L HN 0.218 nan 8.230 nan 0.000 0.433 190 L N -0.289 120.956 121.223 0.037 0.000 2.056 190 L HA -0.154 4.164 4.340 -0.037 0.000 0.207 190 L C 2.292 179.265 176.870 0.171 0.000 1.078 190 L CA 1.563 56.468 54.840 0.109 0.000 0.749 190 L CB -0.301 41.811 42.059 0.088 0.000 0.901 190 L HN 0.087 nan 8.230 nan 0.000 0.433 191 L N -0.580 120.695 121.223 0.088 0.000 2.083 191 L HA -0.120 4.198 4.340 -0.037 0.000 0.209 191 L C 2.534 179.455 176.870 0.085 0.000 1.083 191 L CA 1.218 56.108 54.840 0.084 0.000 0.752 191 L CB -1.503 40.572 42.059 0.027 0.000 0.899 191 L HN 0.473 nan 8.230 nan 0.000 0.433 192 G N 0.047 108.886 108.800 0.065 0.000 2.402 192 G HA2 -0.276 3.662 3.960 -0.037 0.000 0.216 192 G HA3 -0.276 3.662 3.960 -0.037 0.000 0.216 192 G C 1.682 176.595 174.900 0.022 0.000 1.162 192 G CA 0.695 45.820 45.100 0.040 0.000 0.777 192 G HN 0.300 nan 8.290 nan 0.000 0.539 193 K N -0.585 119.812 120.400 -0.005 0.000 2.147 193 K HA -0.081 4.217 4.320 -0.037 0.000 0.205 193 K C 1.627 178.061 176.600 -0.277 0.000 1.049 193 K CA 0.931 57.135 56.287 -0.139 0.000 0.936 193 K CB -0.249 32.141 32.500 -0.184 0.000 0.722 193 K HN 0.441 nan 8.250 nan 0.000 0.446 194 Y N 0.734 121.038 120.300 0.007 0.000 2.466 194 Y HA 0.118 4.646 4.550 -0.036 0.000 0.272 194 Y C 0.252 176.159 175.900 0.012 0.000 1.169 194 Y CA 0.233 58.337 58.100 0.006 0.000 1.285 194 Y CB -0.061 38.396 38.460 -0.005 0.000 1.078 194 Y HN 0.229 nan 8.280 nan 0.000 0.523 195 N N 1.212 119.968 118.700 0.093 0.000 2.758 195 N HA -0.215 4.503 4.740 -0.037 0.000 0.248 195 N C 0.318 175.860 175.510 0.052 0.000 1.076 195 N CA 0.558 53.660 53.050 0.086 0.000 0.696 195 N CB -1.062 37.484 38.487 0.099 0.000 0.979 195 N HN 0.624 nan 8.380 nan 0.000 0.550 196 I N -2.556 118.035 120.570 0.035 0.000 3.976 196 I HA 0.312 4.460 4.170 -0.037 0.000 0.337 196 I C 0.130 176.213 176.117 -0.058 0.000 1.359 196 I CA -0.421 60.888 61.300 0.015 0.000 1.098 196 I CB 0.147 38.191 38.000 0.074 0.000 1.027 196 I HN 0.003 nan 8.210 nan 0.000 0.394 197 L N 1.817 122.942 121.223 -0.163 0.000 2.416 197 L HA 0.575 4.893 4.340 -0.037 0.000 0.262 197 L C -2.110 174.603 176.870 -0.262 0.000 1.093 197 L CA -1.926 52.703 54.840 -0.351 0.000 0.801 197 L CB 0.485 42.368 42.059 -0.293 0.000 1.191 197 L HN -0.075 nan 8.230 nan 0.000 0.459 198 P HA 0.137 nan 4.420 nan 0.000 0.274 198 P C -1.504 175.735 177.300 -0.102 0.000 1.231 198 P CA 0.016 62.855 63.100 -0.436 0.000 0.790 198 P CB 0.309 31.332 31.700 -1.129 0.000 0.951 199 Y N -0.390 119.853 120.300 -0.095 0.000 2.420 199 Y HA 0.286 4.814 4.550 -0.037 0.000 0.334 199 Y C 0.659 176.679 175.900 0.199 0.000 1.094 199 Y CA -1.014 57.113 58.100 0.045 0.000 1.126 199 Y CB 1.655 40.140 38.460 0.042 0.000 1.217 199 Y HN 0.262 nan 8.280 nan 0.000 0.462 200 D N 1.745 122.361 120.400 0.361 0.000 2.428 200 D HA 0.071 4.689 4.640 -0.037 0.000 0.221 200 D C 0.554 176.954 176.300 0.167 0.000 1.123 200 D CA -0.359 53.795 54.000 0.257 0.000 0.869 200 D CB 0.909 41.799 40.800 0.149 0.000 1.032 200 D HN 0.651 nan 8.370 nan 0.000 0.506 201 T N -0.077 114.575 114.554 0.164 0.000 3.163 201 T HA 0.130 4.458 4.350 -0.037 0.000 0.252 201 T C 0.850 175.595 174.700 0.076 0.000 1.056 201 T CA -0.439 61.731 62.100 0.117 0.000 0.947 201 T CB -0.397 68.552 68.868 0.135 0.000 1.016 201 T HN 0.254 nan 8.240 nan 0.000 0.554 202 S N 1.774 117.509 115.700 0.059 0.000 2.592 202 S HA 0.318 4.766 4.470 -0.037 0.000 0.271 202 S C 0.023 174.643 174.600 0.032 0.000 1.326 202 S CA -0.879 57.339 58.200 0.029 0.000 1.024 202 S CB 0.297 63.496 63.200 -0.002 0.000 0.921 202 S HN 0.298 nan 8.310 nan 0.000 0.527 203 N N 2.519 121.232 118.700 0.022 0.000 2.513 203 N HA 0.188 4.906 4.740 -0.037 0.000 0.268 203 N C -0.724 174.796 175.510 0.017 0.000 1.180 203 N CA 0.051 53.112 53.050 0.020 0.000 0.948 203 N CB 0.316 38.809 38.487 0.010 0.000 1.083 203 N HN 0.640 nan 8.380 nan 0.000 0.455 204 D N -0.013 120.399 120.400 0.019 0.000 2.304 204 D HA -0.007 4.611 4.640 -0.037 0.000 0.247 204 D C 0.320 176.624 176.300 0.007 0.000 1.089 204 D CA -0.038 53.975 54.000 0.022 0.000 0.910 204 D CB 0.936 41.754 40.800 0.030 0.000 1.199 204 D HN 0.263 nan 8.370 nan 0.000 0.426 205 S N 0.983 116.698 115.700 0.025 0.000 2.544 205 S HA -0.008 4.440 4.470 -0.037 0.000 0.290 205 S C 1.745 176.313 174.600 -0.053 0.000 1.276 205 S CA -0.655 57.560 58.200 0.026 0.000 1.075 205 S CB -0.119 63.143 63.200 0.103 0.000 0.849 205 S HN 0.418 nan 8.310 nan 0.000 0.494 206 I N 2.904 123.360 120.570 -0.190 0.000 3.010 206 I HA -0.042 4.106 4.170 -0.037 0.000 0.271 206 I C 0.722 176.577 176.117 -0.437 0.000 1.293 206 I CA 1.124 62.222 61.300 -0.335 0.000 1.452 206 I CB -0.565 37.173 38.000 -0.437 0.000 1.082 206 I HN 0.670 nan 8.210 nan 0.000 0.484 207 Y N 1.154 121.404 120.300 -0.083 0.000 2.466 207 Y HA 0.457 4.985 4.550 -0.037 0.000 0.272 207 Y C 2.214 178.062 175.900 -0.086 0.000 1.169 207 Y CA 0.222 58.242 58.100 -0.134 0.000 1.285 207 Y CB 0.236 38.584 38.460 -0.187 0.000 1.078 207 Y HN 0.226 nan 8.280 nan 0.000 0.523 208 A N -1.324 121.523 122.820 0.044 0.000 2.538 208 A HA 0.221 4.519 4.320 -0.037 0.000 0.269 208 A C 0.350 177.918 177.584 -0.026 0.000 1.231 208 A CA -0.354 51.690 52.037 0.011 0.000 0.948 208 A CB -0.800 18.223 19.000 0.038 0.000 1.110 208 A HN 0.284 nan 8.150 nan 0.000 0.529 209 C N 0.133 119.416 119.300 -0.028 0.000 2.702 209 C HA 0.472 4.910 4.460 -0.037 0.000 0.411 209 C C 1.094 176.072 174.990 -0.021 0.000 1.286 209 C CA 0.844 59.850 59.018 -0.019 0.000 1.979 209 C CB 0.024 27.745 27.740 -0.033 0.000 2.728 209 C HN 0.603 nan 8.230 nan 0.000 0.652 210 T N 2.621 117.182 114.554 0.013 0.000 2.762 210 T HA 0.584 4.912 4.350 -0.037 0.000 0.301 210 T C -1.649 173.121 174.700 0.116 0.000 1.299 210 T CA -0.631 61.468 62.100 -0.002 0.000 1.005 210 T CB 1.218 70.015 68.868 -0.118 0.000 1.377 210 T HN 0.943 nan 8.240 nan 0.000 0.504 211 N N 1.241 119.991 118.700 0.084 0.000 2.591 211 N HA 0.432 5.150 4.740 -0.037 0.000 0.263 211 N C -1.809 173.751 175.510 0.083 0.000 1.308 211 N CA -0.730 52.410 53.050 0.150 0.000 0.837 211 N CB 1.557 40.062 38.487 0.029 0.000 1.548 211 N HN 0.614 nan 8.380 nan 0.000 0.493 212 I N 1.308 121.957 120.570 0.130 0.000 2.448 212 I HA 0.218 4.366 4.170 -0.037 0.000 0.281 212 I C 0.433 176.547 176.117 -0.006 0.000 1.027 212 I CA -0.433 60.887 61.300 0.033 0.000 1.111 212 I CB 1.027 39.069 38.000 0.070 0.000 1.236 212 I HN 0.750 nan 8.210 nan 0.000 0.452 213 K N 2.736 123.079 120.400 -0.096 0.000 1.844 213 K HA -0.268 4.030 4.320 -0.037 0.000 0.160 213 K C 0.435 176.859 176.600 -0.293 0.000 1.448 213 K CA 1.598 57.754 56.287 -0.217 0.000 0.446 213 K CB -0.548 31.891 32.500 -0.101 0.000 0.635 213 K HN 0.668 nan 8.250 nan 0.000 0.848 214 H N 0.358 119.413 119.070 -0.024 0.000 2.524 214 H HA 0.122 4.656 4.556 -0.037 0.000 0.280 214 H C -0.083 175.195 175.328 -0.083 0.000 1.018 214 H CA 0.109 56.128 56.048 -0.049 0.000 1.165 214 H CB -0.061 29.668 29.762 -0.055 0.000 1.411 214 H HN 0.085 nan 8.280 nan 0.000 0.569 215 L N 2.698 123.907 121.223 -0.023 0.000 2.260 215 L HA 0.214 4.532 4.340 -0.037 0.000 0.289 215 L C -0.508 176.200 176.870 -0.270 0.000 1.057 215 L CA -0.364 54.381 54.840 -0.158 0.000 0.811 215 L CB 0.757 42.738 42.059 -0.131 0.000 1.184 215 L HN -0.078 nan 8.230 nan 0.000 0.429 216 D N 5.470 125.665 120.400 -0.341 0.000 2.256 216 D HA 0.299 4.917 4.640 -0.037 0.000 0.240 216 D C -0.964 175.084 176.300 -0.419 0.000 1.062 216 D CA 0.279 54.128 54.000 -0.253 0.000 0.832 216 D CB 1.072 41.798 40.800 -0.123 0.000 1.135 216 D HN 0.241 nan 8.370 nan 0.000 0.484 217 F N 1.869 121.756 119.950 -0.104 0.000 2.411 217 F HA 0.243 4.747 4.527 -0.038 0.000 0.352 217 F C 2.025 177.775 175.800 -0.084 0.000 1.123 217 F CA -0.937 57.000 58.000 -0.105 0.000 1.044 217 F CB 1.135 40.044 39.000 -0.152 0.000 1.135 217 F HN 0.313 nan 8.300 nan 0.000 0.461 218 I N 0.136 120.735 120.570 0.048 0.000 2.454 218 I HA -0.117 4.031 4.170 -0.037 0.000 0.254 218 I C 0.088 176.228 176.117 0.037 0.000 1.156 218 I CA 0.890 62.191 61.300 0.001 0.000 1.433 218 I CB -0.417 37.538 38.000 -0.074 0.000 1.082 218 I HN 0.653 nan 8.210 nan 0.000 0.432 219 N N -0.429 118.327 118.700 0.094 0.000 2.825 219 N HA 0.402 5.120 4.740 -0.037 0.000 0.253 219 N C -2.744 172.782 175.510 0.027 0.000 1.426 219 N CA -1.798 51.293 53.050 0.069 0.000 0.851 219 N CB 0.880 39.435 38.487 0.114 0.000 1.470 219 N HN -0.296 nan 8.380 nan 0.000 0.517 220 P HA 0.246 nan 4.420 nan 0.000 0.256 220 P C -1.088 175.847 177.300 -0.609 0.000 1.384 220 P CA 0.301 63.114 63.100 -0.477 0.000 0.879 220 P CB -0.355 30.945 31.700 -0.668 0.000 1.403 221 F N 0.332 120.392 119.950 0.183 0.000 2.449 221 F HA 0.652 5.157 4.527 -0.037 0.000 0.342 221 F C 1.066 177.047 175.800 0.301 0.000 1.127 221 F CA -0.701 57.432 58.000 0.222 0.000 0.975 221 F CB 1.900 40.984 39.000 0.141 0.000 1.146 221 F HN -0.172 nan 8.300 nan 0.000 0.444 222 G N 1.366 110.191 108.800 0.041 0.000 2.685 222 G HA2 0.641 4.579 3.960 -0.037 0.000 0.298 222 G HA3 0.641 4.579 3.960 -0.037 0.000 0.298 222 G C -1.697 172.727 174.900 -0.793 0.000 1.277 222 G CA -0.894 43.672 45.100 -0.890 0.000 0.986 222 G HN 0.376 nan 8.290 nan 0.000 0.487 223 V N 1.013 120.324 119.914 -1.005 0.000 2.407 223 V HA 0.578 4.676 4.120 -0.037 0.000 0.278 223 V C 1.011 176.806 176.094 -0.499 0.000 1.037 223 V CA -0.483 61.272 62.300 -0.908 0.000 0.900 223 V CB 0.810 31.965 31.823 -1.114 0.000 0.983 223 V HN 1.073 nan 8.190 nan 0.000 0.459 224 A N 4.372 127.023 122.820 -0.282 0.000 2.366 224 A HA 0.689 4.987 4.320 -0.037 0.000 0.250 224 A C 0.795 178.426 177.584 0.078 0.000 1.099 224 A CA 0.347 52.378 52.037 -0.011 0.000 0.794 224 A CB 0.154 19.242 19.000 0.147 0.000 1.056 224 A HN 1.340 nan 8.150 nan 0.000 0.499 225 A N -0.933 121.985 122.820 0.163 0.000 2.406 225 A HA 0.511 4.809 4.320 -0.037 0.000 0.243 225 A C 1.635 179.388 177.584 0.282 0.000 1.082 225 A CA 0.729 52.873 52.037 0.178 0.000 0.786 225 A CB -0.595 18.508 19.000 0.171 0.000 1.029 225 A HN 2.739 nan 8.150 nan 0.000 0.495 226 G N -0.770 108.176 108.800 0.244 0.000 2.253 226 G HA2 -0.324 3.614 3.960 -0.037 0.000 0.251 226 G HA3 -0.324 3.614 3.960 -0.037 0.000 0.251 226 G C 0.873 175.963 174.900 0.316 0.000 0.998 226 G CA 1.003 46.278 45.100 0.292 0.000 0.621 226 G HN 0.967 nan 8.290 nan 0.000 0.524 227 F N 1.435 121.431 119.950 0.077 0.000 2.128 227 F HA 0.277 4.782 4.527 -0.038 0.000 0.295 227 F C 1.261 177.129 175.800 0.113 0.000 1.100 227 F CA 1.808 59.754 58.000 -0.090 0.000 1.260 227 F CB 0.437 39.187 39.000 -0.417 0.000 1.009 227 F HN 0.119 nan 8.300 nan 0.000 0.476 228 D N -0.324 120.201 120.400 0.209 0.000 2.441 228 D HA 0.155 4.773 4.640 -0.037 0.000 0.287 228 D C 0.618 176.954 176.300 0.059 0.000 1.198 228 D CA -0.055 54.008 54.000 0.105 0.000 0.894 228 D CB 0.472 41.308 40.800 0.059 0.000 1.070 228 D HN 0.076 nan 8.370 nan 0.000 0.499 229 K N 0.308 120.750 120.400 0.069 0.000 2.097 229 K HA -0.025 4.273 4.320 -0.037 0.000 0.206 229 K C 0.921 177.533 176.600 0.020 0.000 1.049 229 K CA 0.894 57.211 56.287 0.051 0.000 0.933 229 K CB 0.282 32.820 32.500 0.063 0.000 0.717 229 K HN 0.224 nan 8.250 nan 0.000 0.442 230 N N -0.401 118.308 118.700 0.015 0.000 2.214 230 N HA 0.053 4.771 4.740 -0.037 0.000 0.214 230 N C 0.233 175.732 175.510 -0.018 0.000 1.132 230 N CA 0.639 53.690 53.050 0.001 0.000 0.856 230 N CB 1.388 39.880 38.487 0.008 0.000 1.020 230 N HN 0.257 nan 8.380 nan 0.000 0.509 231 G N 1.543 110.323 108.800 -0.033 0.000 2.305 231 G HA2 -0.294 3.644 3.960 -0.037 0.000 0.287 231 G HA3 -0.294 3.644 3.960 -0.037 0.000 0.287 231 G C 0.965 175.830 174.900 -0.057 0.000 1.036 231 G CA 0.792 45.851 45.100 -0.069 0.000 0.887 231 G HN 0.346 nan 8.290 nan 0.000 0.505 232 V N -4.684 115.206 119.914 -0.041 0.000 3.354 232 V HA 0.303 4.401 4.120 -0.037 0.000 0.258 232 V C 1.885 177.951 176.094 -0.047 0.000 1.159 232 V CA 1.485 63.762 62.300 -0.039 0.000 1.125 232 V CB 0.388 32.194 31.823 -0.028 0.000 0.774 232 V HN 0.737 nan 8.190 nan 0.000 0.464 233 C N -0.204 119.066 119.300 -0.049 0.000 2.976 233 C HA 0.520 4.958 4.460 -0.037 0.000 0.274 233 C C 1.872 176.823 174.990 -0.064 0.000 1.487 233 C CA -0.393 58.600 59.018 -0.041 0.000 1.789 233 C CB -1.624 26.104 27.740 -0.021 0.000 2.771 233 C HN 0.585 nan 8.230 nan 0.000 0.551 234 I N 1.356 121.847 120.570 -0.132 0.000 2.179 234 I HA -0.176 3.972 4.170 -0.037 0.000 0.242 234 I C 1.992 178.004 176.117 -0.175 0.000 1.088 234 I CA 1.998 63.135 61.300 -0.273 0.000 1.357 234 I CB -0.208 37.386 38.000 -0.677 0.000 1.051 234 I HN 0.356 nan 8.210 nan 0.000 0.409 235 D N 0.569 120.968 120.400 -0.002 0.000 2.092 235 D HA -0.176 4.442 4.640 -0.037 0.000 0.193 235 D C 2.291 178.597 176.300 0.010 0.000 0.994 235 D CA 1.591 55.649 54.000 0.096 0.000 0.828 235 D CB -0.453 40.419 40.800 0.121 0.000 0.963 235 D HN 0.134 nan 8.370 nan 0.000 0.450 236 S N -0.249 115.466 115.700 0.025 0.000 2.382 236 S HA -0.056 4.392 4.470 -0.037 0.000 0.228 236 S C 2.082 176.716 174.600 0.056 0.000 1.027 236 S CA 0.487 58.721 58.200 0.058 0.000 0.991 236 S CB -0.268 62.971 63.200 0.066 0.000 0.823 236 S HN 0.242 nan 8.310 nan 0.000 0.469 237 I N 1.250 121.833 120.570 0.022 0.000 2.226 237 I HA -0.179 3.969 4.170 -0.037 0.000 0.245 237 I C 2.100 178.286 176.117 0.116 0.000 1.100 237 I CA 1.060 62.373 61.300 0.022 0.000 1.374 237 I CB -0.403 37.536 38.000 -0.102 0.000 1.057 237 I HN 0.232 nan 8.210 nan 0.000 0.413 238 L N 0.604 121.863 121.223 0.061 0.000 2.017 238 L HA -0.217 4.101 4.340 -0.037 0.000 0.208 238 L C 2.377 179.326 176.870 0.132 0.000 1.073 238 L CA 1.572 56.499 54.840 0.145 0.000 0.745 238 L CB -0.525 41.576 42.059 0.070 0.000 0.894 238 L HN 0.187 nan 8.230 nan 0.000 0.432 239 K N 0.079 120.476 120.400 -0.005 0.000 2.515 239 K HA -0.085 4.213 4.320 -0.037 0.000 0.196 239 K C 1.811 178.463 176.600 0.087 0.000 1.038 239 K CA 0.550 56.788 56.287 -0.081 0.000 0.967 239 K CB -0.056 32.213 32.500 -0.385 0.000 0.780 239 K HN 0.355 nan 8.250 nan 0.000 0.483 240 L N -0.246 121.072 121.223 0.159 0.000 2.551 240 L HA -0.069 4.249 4.340 -0.037 0.000 0.228 240 L C 1.134 178.021 176.870 0.029 0.000 1.153 240 L CA 0.856 55.798 54.840 0.170 0.000 0.851 240 L CB -0.137 42.052 42.059 0.217 0.000 0.959 240 L HN 0.503 nan 8.230 nan 0.000 0.451 241 G N -1.219 107.591 108.800 0.017 0.000 2.164 241 G HA2 -0.211 3.727 3.960 -0.037 0.000 0.154 241 G HA3 -0.211 3.727 3.960 -0.037 0.000 0.154 241 G C -0.044 174.766 174.900 -0.149 0.000 1.014 241 G CA -0.751 44.309 45.100 -0.068 0.000 0.683 241 G HN 0.109 nan 8.290 nan 0.000 0.500 242 F N 1.557 121.585 119.950 0.131 0.000 2.375 242 F HA 0.488 4.994 4.527 -0.035 0.000 0.333 242 F C 1.837 177.764 175.800 0.212 0.000 1.104 242 F CA 0.216 58.294 58.000 0.130 0.000 1.149 242 F CB 1.773 40.777 39.000 0.007 0.000 1.190 242 F HN 0.106 nan 8.300 nan 0.000 0.533 243 S N 2.221 118.176 115.700 0.425 0.000 2.446 243 S HA 0.116 4.564 4.470 -0.037 0.000 0.225 243 S C -0.039 174.870 174.600 0.515 0.000 1.016 243 S CA 0.130 58.520 58.200 0.315 0.000 0.943 243 S CB -0.544 62.884 63.200 0.380 0.000 0.786 243 S HN 0.574 nan 8.310 nan 0.000 0.508 244 F N -1.186 118.951 119.950 0.312 0.000 2.686 244 F HA 0.799 5.303 4.527 -0.038 0.000 0.311 244 F C -1.286 174.598 175.800 0.141 0.000 1.128 244 F CA -1.729 56.432 58.000 0.268 0.000 0.946 244 F CB 1.375 40.640 39.000 0.441 0.000 1.336 244 F HN 0.023 nan 8.300 nan 0.000 0.457 245 I N 1.377 121.972 120.570 0.042 0.000 2.619 245 I HA 0.366 4.514 4.170 -0.037 0.000 0.292 245 I C -1.525 174.574 176.117 -0.030 0.000 1.100 245 I CA -0.461 60.727 61.300 -0.186 0.000 1.043 245 I CB 2.202 40.066 38.000 -0.225 0.000 1.239 245 I HN 0.924 nan 8.210 nan 0.000 0.420 246 E N 8.214 128.398 120.200 -0.026 0.000 2.035 246 E HA 0.345 4.673 4.350 -0.037 0.000 0.271 246 E C -0.378 176.211 176.600 -0.018 0.000 0.953 246 E CA -0.668 55.755 56.400 0.039 0.000 0.777 246 E CB 0.766 30.602 29.700 0.227 0.000 1.104 246 E HN 0.569 nan 8.360 nan 0.000 0.408 247 I N 1.338 121.867 120.570 -0.067 0.000 3.211 247 I HA 0.701 4.849 4.170 -0.037 0.000 0.297 247 I C 0.851 176.960 176.117 -0.014 0.000 1.095 247 I CA 0.029 61.301 61.300 -0.046 0.000 1.239 247 I CB 0.682 38.633 38.000 -0.083 0.000 1.455 247 I HN 0.700 nan 8.210 nan 0.000 0.630 248 G N 2.284 111.083 108.800 -0.001 0.000 2.660 248 G HA2 -0.169 3.769 3.960 -0.037 0.000 0.215 248 G HA3 -0.169 3.769 3.960 -0.037 0.000 0.215 248 G C -0.202 174.724 174.900 0.044 0.000 1.345 248 G CA -0.266 44.832 45.100 -0.003 0.000 0.877 248 G HN 0.949 nan 8.290 nan 0.000 0.549 249 T N 1.141 115.711 114.554 0.027 0.000 2.870 249 T HA 0.476 4.804 4.350 -0.037 0.000 0.300 249 T C 0.936 175.518 174.700 -0.197 0.000 0.989 249 T CA 0.953 62.972 62.100 -0.136 0.000 1.139 249 T CB 0.224 68.885 68.868 -0.346 0.000 0.920 249 T HN 1.041 nan 8.240 nan 0.000 0.537 250 I N 0.655 121.119 120.570 -0.177 0.000 2.793 250 I HA 0.832 4.980 4.170 -0.037 0.000 0.313 250 I C 0.293 176.306 176.117 -0.175 0.000 0.998 250 I CA -0.893 60.329 61.300 -0.130 0.000 1.140 250 I CB 1.966 39.938 38.000 -0.046 0.000 1.327 250 I HN 0.597 nan 8.210 nan 0.000 0.491 251 T N -0.279 114.219 114.554 -0.093 0.000 2.906 251 T HA 0.530 4.858 4.350 -0.037 0.000 0.295 251 T C -2.318 172.392 174.700 0.017 0.000 1.075 251 T CA -1.876 60.189 62.100 -0.058 0.000 1.005 251 T CB 1.751 70.589 68.868 -0.051 0.000 1.136 251 T HN 0.377 nan 8.240 nan 0.000 0.498 252 P HA -0.058 nan 4.420 nan 0.000 0.216 252 P C 0.498 177.778 177.300 -0.033 0.000 1.154 252 P CA 1.129 64.239 63.100 0.017 0.000 0.865 252 P CB 0.230 31.803 31.700 -0.211 0.000 0.789 253 R N -0.962 119.508 120.500 -0.050 0.000 2.892 253 R HA 0.541 4.859 4.340 -0.037 0.000 0.265 253 R C 0.185 176.487 176.300 0.003 0.000 1.025 253 R CA -0.808 55.277 56.100 -0.025 0.000 0.982 253 R CB 1.069 31.338 30.300 -0.052 0.000 1.185 253 R HN -0.004 nan 8.270 nan 0.000 0.484 254 G N 0.959 109.767 108.800 0.012 0.000 2.484 254 G HA2 0.122 4.060 3.960 -0.037 0.000 0.235 254 G HA3 0.122 4.060 3.960 -0.037 0.000 0.235 254 G C -0.631 174.284 174.900 0.025 0.000 1.282 254 G CA 0.016 45.129 45.100 0.021 0.000 0.857 254 G HN 0.425 nan 8.290 nan 0.000 0.571 255 Q N -0.679 119.144 119.800 0.038 0.000 2.345 255 Q HA 0.276 4.594 4.340 -0.037 0.000 0.275 255 Q C 0.944 176.971 176.000 0.045 0.000 1.063 255 Q CA -0.434 55.398 55.803 0.047 0.000 0.819 255 Q CB 2.043 30.828 28.738 0.078 0.000 1.356 255 Q HN 0.693 nan 8.270 nan 0.000 0.418 256 T N -1.546 113.028 114.554 0.034 0.000 2.985 256 T HA 0.265 4.593 4.350 -0.037 0.000 0.266 256 T C 0.968 175.685 174.700 0.028 0.000 1.076 256 T CA 0.588 62.704 62.100 0.027 0.000 1.135 256 T CB -0.074 68.805 68.868 0.018 0.000 0.890 256 T HN 0.976 nan 8.240 nan 0.000 0.480 257 G N 1.780 110.602 108.800 0.036 0.000 2.725 257 G HA2 -0.163 3.775 3.960 -0.037 0.000 0.220 257 G HA3 -0.163 3.775 3.960 -0.037 0.000 0.220 257 G C -0.759 174.144 174.900 0.005 0.000 1.357 257 G CA -0.500 44.616 45.100 0.027 0.000 0.866 257 G HN 0.594 nan 8.290 nan 0.000 0.548 258 N N 0.330 119.024 118.700 -0.011 0.000 2.317 258 N HA 0.534 5.252 4.740 -0.037 0.000 0.245 258 N C 0.929 176.433 175.510 -0.010 0.000 1.294 258 N CA 0.442 53.484 53.050 -0.014 0.000 0.924 258 N CB 0.332 38.804 38.487 -0.025 0.000 1.186 258 N HN 1.413 nan 8.380 nan 0.000 0.495 259 A N 0.559 123.377 122.820 -0.003 0.000 2.520 259 A HA 0.055 4.353 4.320 -0.037 0.000 0.245 259 A C 0.369 177.952 177.584 -0.002 0.000 1.072 259 A CA 0.166 52.205 52.037 0.003 0.000 0.761 259 A CB -0.194 18.813 19.000 0.012 0.000 1.004 259 A HN 0.503 nan 8.150 nan 0.000 0.499 260 K N 2.518 122.912 120.400 -0.011 0.000 2.154 260 K HA 0.399 4.697 4.320 -0.037 0.000 0.264 260 K C -1.977 174.622 176.600 -0.001 0.000 1.008 260 K CA -1.185 55.084 56.287 -0.030 0.000 0.937 260 K CB 0.280 32.757 32.500 -0.038 0.000 1.002 260 K HN 0.661 nan 8.250 nan 0.000 0.469 261 P HA 0.136 nan 4.420 nan 0.000 0.275 261 P C -0.608 176.572 177.300 -0.201 0.000 1.228 261 P CA -0.297 62.712 63.100 -0.151 0.000 0.786 261 P CB 0.782 32.366 31.700 -0.194 0.000 0.927 262 R N 0.658 120.939 120.500 -0.364 0.000 2.519 262 R HA 0.392 4.710 4.340 -0.037 0.000 0.375 262 R C -0.356 175.739 176.300 -0.340 0.000 0.926 262 R CA -0.256 55.705 56.100 -0.232 0.000 1.166 262 R CB 0.045 30.282 30.300 -0.105 0.000 1.626 262 R HN 0.318 nan 8.270 nan 0.000 0.529 263 I N 1.606 121.799 120.570 -0.628 0.000 2.478 263 I HA 0.467 4.615 4.170 -0.037 0.000 0.287 263 I C -1.324 174.361 176.117 -0.719 0.000 1.042 263 I CA -0.978 60.036 61.300 -0.477 0.000 1.067 263 I CB 1.743 39.563 38.000 -0.300 0.000 1.233 263 I HN -0.126 nan 8.210 nan 0.000 0.431 264 F N 4.298 124.180 119.950 -0.114 0.000 2.540 264 F HA 0.643 5.147 4.527 -0.037 0.000 0.317 264 F C 0.128 175.992 175.800 0.107 0.000 1.104 264 F CA -0.748 57.242 58.000 -0.017 0.000 0.913 264 F CB 1.726 40.710 39.000 -0.028 0.000 1.170 264 F HN 0.251 nan 8.300 nan 0.000 0.450 265 R N 0.365 121.117 120.500 0.420 0.000 2.668 265 R HA 0.508 4.826 4.340 -0.037 0.000 0.279 265 R C -1.521 175.112 176.300 0.556 0.000 0.976 265 R CA -0.948 55.462 56.100 0.516 0.000 0.978 265 R CB 1.483 31.974 30.300 0.318 0.000 1.133 265 R HN 0.535 nan 8.270 nan 0.000 0.484 266 D N 1.349 122.036 120.400 0.478 0.000 2.420 266 D HA 0.149 4.767 4.640 -0.037 0.000 0.255 266 D C 0.630 176.956 176.300 0.043 0.000 1.185 266 D CA -0.335 53.706 54.000 0.068 0.000 0.904 266 D CB 1.363 41.894 40.800 -0.447 0.000 1.102 266 D HN 0.227 nan 8.370 nan 0.000 0.534 267 V N 2.939 122.918 119.914 0.108 0.000 2.324 267 V HA -0.228 3.870 4.120 -0.037 0.000 0.250 267 V C 2.164 178.130 176.094 -0.212 0.000 1.060 267 V CA 1.891 64.206 62.300 0.024 0.000 1.042 267 V CB -0.387 31.498 31.823 0.104 0.000 0.650 267 V HN 0.556 nan 8.190 nan 0.000 0.450 268 E N 0.813 120.913 120.200 -0.167 0.000 2.107 268 E HA -0.139 4.189 4.350 -0.037 0.000 0.191 268 E C 2.202 178.661 176.600 -0.234 0.000 0.982 268 E CA 1.338 57.628 56.400 -0.184 0.000 0.809 268 E CB -0.237 29.381 29.700 -0.137 0.000 0.756 268 E HN 0.728 nan 8.360 nan 0.000 0.459 269 S N -0.343 115.209 115.700 -0.248 0.000 2.593 269 S HA 0.070 4.518 4.470 -0.037 0.000 0.217 269 S C 0.450 174.852 174.600 -0.330 0.000 0.966 269 S CA 0.060 58.114 58.200 -0.243 0.000 0.914 269 S CB -0.252 62.828 63.200 -0.201 0.000 0.776 269 S HN 0.284 nan 8.310 nan 0.000 0.523 270 R N 0.531 120.706 120.500 -0.542 0.000 3.264 270 R HA -0.109 4.209 4.340 -0.037 0.000 0.251 270 R C -0.814 175.241 176.300 -0.410 0.000 0.971 270 R CA 0.621 56.095 56.100 -1.043 0.000 0.658 270 R CB -2.463 27.193 30.300 -1.074 0.000 1.095 270 R HN 0.418 nan 8.270 nan 0.000 0.443 271 S N -0.135 115.545 115.700 -0.034 0.000 2.634 271 S HA 0.793 5.241 4.470 -0.037 0.000 0.296 271 S C -0.070 174.915 174.600 0.640 0.000 1.104 271 S CA -0.743 57.660 58.200 0.338 0.000 0.920 271 S CB 2.225 65.578 63.200 0.256 0.000 1.111 271 S HN 0.265 nan 8.310 nan 0.000 0.493 272 I N 1.764 122.649 120.570 0.525 0.000 2.730 272 I HA 0.557 4.705 4.170 -0.037 0.000 0.298 272 I C -1.083 175.046 176.117 0.021 0.000 1.089 272 I CA -0.668 60.833 61.300 0.334 0.000 1.041 272 I CB 2.001 40.102 38.000 0.168 0.000 1.235 272 I HN 0.491 nan 8.210 nan 0.000 0.423 273 I N 4.705 125.054 120.570 -0.368 0.000 2.569 273 I HA 0.462 4.610 4.170 -0.037 0.000 0.296 273 I C -1.324 174.668 176.117 -0.209 0.000 1.028 273 I CA -0.208 60.840 61.300 -0.419 0.000 1.082 273 I CB 1.883 39.378 38.000 -0.841 0.000 1.264 273 I HN 0.837 nan 8.210 nan 0.000 0.429 274 N N 2.925 121.534 118.700 -0.150 0.000 2.329 274 N HA 0.549 5.267 4.740 -0.037 0.000 0.282 274 N C -1.434 174.021 175.510 -0.092 0.000 1.198 274 N CA -0.569 52.408 53.050 -0.121 0.000 0.790 274 N CB 2.147 40.539 38.487 -0.157 0.000 1.579 274 N HN 0.346 nan 8.380 nan 0.000 0.475 275 S N -0.292 115.364 115.700 -0.074 0.000 2.399 275 S HA 0.236 4.684 4.470 -0.037 0.000 0.198 275 S C 0.193 174.747 174.600 -0.076 0.000 1.294 275 S CA -0.673 57.485 58.200 -0.070 0.000 1.237 275 S CB -0.966 62.214 63.200 -0.032 0.000 1.286 275 S HN 0.673 nan 8.310 nan 0.000 0.404 276 C N 0.964 120.211 119.300 -0.089 0.000 2.429 276 C HA 0.346 4.784 4.460 -0.037 0.000 0.277 276 C C 2.174 177.131 174.990 -0.055 0.000 1.262 276 C CA 1.090 60.069 59.018 -0.066 0.000 1.733 276 C CB -1.534 26.178 27.740 -0.047 0.000 2.010 276 C HN 1.316 nan 8.230 nan 0.000 0.483 277 G N -0.762 107.970 108.800 -0.113 0.000 2.289 277 G HA2 -0.276 3.662 3.960 -0.037 0.000 0.280 277 G HA3 -0.276 3.662 3.960 -0.037 0.000 0.280 277 G C 0.278 175.164 174.900 -0.022 0.000 1.089 277 G CA -0.021 44.988 45.100 -0.153 0.000 0.939 277 G HN 0.652 nan 8.290 nan 0.000 0.499 278 F N -1.467 118.485 119.950 0.002 0.000 3.027 278 F HA -0.260 4.241 4.527 -0.042 0.000 0.276 278 F C 1.242 177.047 175.800 0.009 0.000 0.967 278 F CA 0.365 58.372 58.000 0.011 0.000 0.929 278 F CB -1.510 37.501 39.000 0.019 0.000 0.873 278 F HN 0.720 nan 8.300 nan 0.000 0.787 279 N N 2.409 121.212 118.700 0.172 0.000 2.452 279 N HA 0.198 4.916 4.740 -0.037 0.000 0.266 279 N C -0.416 175.148 175.510 0.090 0.000 1.209 279 N CA 0.573 53.682 53.050 0.100 0.000 0.929 279 N CB 0.956 39.476 38.487 0.054 0.000 1.063 279 N HN 0.736 nan 8.380 nan 0.000 0.472 280 N N 0.440 119.179 118.700 0.066 0.000 2.961 280 N HA 0.223 4.941 4.740 -0.037 0.000 0.245 280 N C -0.066 175.463 175.510 0.031 0.000 1.404 280 N CA -0.895 52.180 53.050 0.042 0.000 0.880 280 N CB 0.976 39.477 38.487 0.025 0.000 1.461 280 N HN 0.242 nan 8.380 nan 0.000 0.510 281 M N 0.573 120.188 119.600 0.024 0.000 2.659 281 M HA 0.207 4.665 4.480 -0.037 0.000 0.243 281 M C 0.663 176.979 176.300 0.026 0.000 1.111 281 M CA 0.913 56.226 55.300 0.023 0.000 1.070 281 M CB -0.995 31.616 32.600 0.019 0.000 1.525 281 M HN 0.905 nan 8.290 nan 0.000 0.517 282 G N -0.092 108.724 108.800 0.026 0.000 2.712 282 G HA2 -0.225 3.713 3.960 -0.037 0.000 0.686 282 G HA3 -0.225 3.713 3.960 -0.037 0.000 0.686 282 G C 0.176 175.110 174.900 0.056 0.000 1.321 282 G CA -0.535 44.586 45.100 0.036 0.000 0.813 282 G HN 0.331 nan 8.290 nan 0.000 0.599 283 C N 0.274 119.632 119.300 0.097 0.000 2.398 283 C HA -0.086 4.352 4.460 -0.037 0.000 0.276 283 C C 2.524 177.575 174.990 0.102 0.000 1.222 283 C CA 2.566 61.658 59.018 0.123 0.000 1.746 283 C CB -1.324 26.562 27.740 0.242 0.000 2.039 283 C HN 0.815 nan 8.230 nan 0.000 0.470 284 D N 0.173 120.648 120.400 0.125 0.000 2.097 284 D HA -0.122 4.496 4.640 -0.037 0.000 0.195 284 D C 2.193 178.519 176.300 0.044 0.000 0.989 284 D CA 1.439 55.492 54.000 0.088 0.000 0.827 284 D CB -0.424 40.438 40.800 0.103 0.000 0.966 284 D HN 0.484 nan 8.370 nan 0.000 0.456 285 K N 0.610 121.033 120.400 0.038 0.000 2.025 285 K HA -0.037 4.261 4.320 -0.037 0.000 0.207 285 K C 1.835 178.439 176.600 0.006 0.000 1.049 285 K CA 0.760 57.058 56.287 0.018 0.000 0.933 285 K CB -0.495 32.016 32.500 0.019 0.000 0.714 285 K HN -0.014 nan 8.250 nan 0.000 0.438 286 V N 0.808 120.729 119.914 0.011 0.000 2.407 286 V HA -0.246 3.852 4.120 -0.037 0.000 0.248 286 V C 2.059 178.147 176.094 -0.010 0.000 1.055 286 V CA 2.288 64.588 62.300 0.000 0.000 1.049 286 V CB -0.829 30.997 31.823 0.005 0.000 0.662 286 V HN 0.438 nan 8.190 nan 0.000 0.455 287 T N -0.431 114.122 114.554 -0.000 0.000 2.708 287 T HA -0.253 4.075 4.350 -0.037 0.000 0.266 287 T C 1.900 176.535 174.700 -0.109 0.000 1.037 287 T CA 1.857 63.942 62.100 -0.024 0.000 1.146 287 T CB -0.249 68.636 68.868 0.027 0.000 0.865 287 T HN 0.663 nan 8.240 nan 0.000 0.435 288 E N 0.916 121.075 120.200 -0.068 0.000 2.085 288 E HA -0.219 4.109 4.350 -0.037 0.000 0.194 288 E C 1.988 178.547 176.600 -0.068 0.000 0.994 288 E CA 1.144 57.499 56.400 -0.076 0.000 0.801 288 E CB -0.080 29.599 29.700 -0.035 0.000 0.743 288 E HN 0.319 nan 8.360 nan 0.000 0.453 289 N N 0.802 119.477 118.700 -0.042 0.000 2.084 289 N HA -0.167 4.551 4.740 -0.037 0.000 0.190 289 N C 1.842 177.346 175.510 -0.009 0.000 1.030 289 N CA 0.765 53.801 53.050 -0.024 0.000 0.849 289 N CB -0.508 37.967 38.487 -0.021 0.000 1.012 289 N HN 0.188 nan 8.380 nan 0.000 0.423 290 L N 1.320 122.524 121.223 -0.032 0.000 2.083 290 L HA 0.021 4.339 4.340 -0.037 0.000 0.209 290 L C 1.926 178.771 176.870 -0.041 0.000 1.083 290 L CA 1.114 55.956 54.840 0.002 0.000 0.752 290 L CB -0.565 41.492 42.059 -0.003 0.000 0.899 290 L HN 0.128 nan 8.230 nan 0.000 0.433 291 I N -1.225 119.219 120.570 -0.210 0.000 2.179 291 I HA -0.350 3.798 4.170 -0.037 0.000 0.242 291 I C 2.333 178.413 176.117 -0.062 0.000 1.088 291 I CA 1.403 62.557 61.300 -0.243 0.000 1.357 291 I CB -0.301 37.502 38.000 -0.328 0.000 1.051 291 I HN 0.238 nan 8.210 nan 0.000 0.409 292 L N -0.359 120.843 121.223 -0.036 0.000 2.046 292 L HA -0.248 4.070 4.340 -0.037 0.000 0.208 292 L C 2.592 179.453 176.870 -0.014 0.000 1.077 292 L CA 1.373 56.206 54.840 -0.011 0.000 0.747 292 L CB -0.795 41.259 42.059 -0.007 0.000 0.896 292 L HN 0.204 nan 8.230 nan 0.000 0.432 293 F N 1.130 121.021 119.950 -0.098 0.000 2.065 293 F HA -0.271 4.234 4.527 -0.037 0.000 0.298 293 F C 2.754 178.468 175.800 -0.143 0.000 1.112 293 F CA 1.611 59.547 58.000 -0.107 0.000 1.212 293 F CB -0.260 38.680 39.000 -0.101 0.000 0.975 293 F HN -0.100 nan 8.300 nan 0.000 0.476 294 R N 1.084 121.340 120.500 -0.407 0.000 2.105 294 R HA -0.155 4.163 4.340 -0.037 0.000 0.239 294 R C 2.137 178.099 176.300 -0.563 0.000 1.135 294 R CA 1.724 57.406 56.100 -0.696 0.000 0.967 294 R CB -0.922 28.818 30.300 -0.933 0.000 0.861 294 R HN 0.432 nan 8.270 nan 0.000 0.442 295 K N 0.153 120.415 120.400 -0.231 0.000 2.026 295 K HA -0.078 4.220 4.320 -0.037 0.000 0.208 295 K C 2.275 178.789 176.600 -0.143 0.000 1.048 295 K CA 1.135 57.405 56.287 -0.029 0.000 0.929 295 K CB -0.165 32.372 32.500 0.061 0.000 0.713 295 K HN 0.124 nan 8.250 nan 0.000 0.439 296 R N 1.065 121.431 120.500 -0.223 0.000 2.096 296 R HA -0.174 4.144 4.340 -0.037 0.000 0.235 296 R C 2.501 178.618 176.300 -0.304 0.000 1.127 296 R CA 1.436 57.405 56.100 -0.218 0.000 0.968 296 R CB -0.185 30.007 30.300 -0.181 0.000 0.861 296 R HN 0.334 nan 8.270 nan 0.000 0.440 297 Q N 1.099 120.573 119.800 -0.543 0.000 2.170 297 Q HA -0.193 4.125 4.340 -0.037 0.000 0.203 297 Q C 1.378 177.215 176.000 -0.272 0.000 0.976 297 Q CA 1.479 56.969 55.803 -0.521 0.000 0.858 297 Q CB 0.145 28.390 28.738 -0.822 0.000 0.907 297 Q HN 0.433 nan 8.270 nan 0.000 0.433 298 E N 0.254 120.329 120.200 -0.208 0.000 2.204 298 E HA -0.191 4.137 4.350 -0.037 0.000 0.195 298 E C 1.317 177.874 176.600 -0.072 0.000 0.990 298 E CA 1.318 57.660 56.400 -0.097 0.000 0.821 298 E CB 0.088 29.775 29.700 -0.021 0.000 0.750 298 E HN 0.609 nan 8.360 nan 0.000 0.477 299 E N 0.573 120.721 120.200 -0.087 0.000 2.526 299 E HA 0.026 4.354 4.350 -0.037 0.000 0.208 299 E C -0.099 176.462 176.600 -0.065 0.000 0.997 299 E CA -0.083 56.282 56.400 -0.058 0.000 0.961 299 E CB 0.409 30.084 29.700 -0.043 0.000 1.030 299 E HN -0.116 nan 8.360 nan 0.000 0.483 300 D N 1.839 122.182 120.400 -0.096 0.000 2.453 300 D HA 0.127 4.745 4.640 -0.037 0.000 0.238 300 D C 0.520 176.763 176.300 -0.096 0.000 1.088 300 D CA -0.439 53.502 54.000 -0.097 0.000 0.854 300 D CB 1.708 42.431 40.800 -0.128 0.000 1.076 300 D HN -0.061 nan 8.370 nan 0.000 0.533 301 K N 3.024 123.385 120.400 -0.065 0.000 2.152 301 K HA -0.062 4.236 4.320 -0.037 0.000 0.206 301 K C 1.571 178.136 176.600 -0.059 0.000 1.048 301 K CA 0.928 57.188 56.287 -0.045 0.000 0.933 301 K CB 0.180 32.667 32.500 -0.022 0.000 0.721 301 K HN 0.502 nan 8.250 nan 0.000 0.447 302 L N 0.721 121.875 121.223 -0.116 0.000 2.551 302 L HA -0.061 4.257 4.340 -0.037 0.000 0.228 302 L C 1.594 178.269 176.870 -0.325 0.000 1.153 302 L CA 0.332 55.067 54.840 -0.175 0.000 0.851 302 L CB 0.016 41.910 42.059 -0.275 0.000 0.959 302 L HN 0.201 nan 8.230 nan 0.000 0.451 303 L N -1.705 119.366 121.223 -0.253 0.000 2.616 303 L HA 0.129 4.447 4.340 -0.037 0.000 0.229 303 L C 1.296 178.163 176.870 -0.005 0.000 1.110 303 L CA -0.175 54.498 54.840 -0.279 0.000 0.884 303 L CB 0.331 42.289 42.059 -0.169 0.000 1.115 303 L HN 0.057 nan 8.230 nan 0.000 0.481 304 S N 1.102 116.830 115.700 0.046 0.000 2.552 304 S HA 0.020 4.468 4.470 -0.037 0.000 0.289 304 S C 0.945 175.682 174.600 0.228 0.000 1.304 304 S CA 0.187 58.445 58.200 0.097 0.000 1.063 304 S CB 0.105 63.331 63.200 0.045 0.000 0.848 304 S HN 0.419 nan 8.310 nan 0.000 0.499 305 K N 1.114 121.588 120.400 0.124 0.000 3.407 305 K HA -0.197 4.101 4.320 -0.037 0.000 0.312 305 K C -0.727 175.901 176.600 0.046 0.000 1.302 305 K CA 1.132 57.453 56.287 0.056 0.000 0.931 305 K CB -1.946 30.555 32.500 0.001 0.000 1.257 305 K HN 0.763 nan 8.250 nan 0.000 0.454 306 H N 0.173 119.281 119.070 0.063 0.000 2.548 306 H HA 0.296 4.830 4.556 -0.037 0.000 0.331 306 H C 0.429 175.833 175.328 0.127 0.000 1.093 306 H CA -0.388 55.735 56.048 0.124 0.000 1.367 306 H CB 0.659 30.520 29.762 0.164 0.000 1.455 306 H HN -0.016 nan 8.280 nan 0.000 0.519 307 I N 3.911 124.612 120.570 0.218 0.000 2.353 307 I HA 0.125 4.273 4.170 -0.037 0.000 0.293 307 I C -0.219 176.024 176.117 0.211 0.000 0.992 307 I CA -0.542 60.855 61.300 0.162 0.000 1.268 307 I CB 1.148 39.178 38.000 0.050 0.000 1.387 307 I HN 0.278 nan 8.210 nan 0.000 0.478 308 V N 5.872 125.837 119.914 0.084 0.000 2.334 308 V HA 0.590 4.688 4.120 -0.037 0.000 0.281 308 V C 0.674 176.629 176.094 -0.231 0.000 1.016 308 V CA -0.605 61.667 62.300 -0.047 0.000 0.832 308 V CB 1.296 33.056 31.823 -0.105 0.000 0.999 308 V HN 0.916 nan 8.190 nan 0.000 0.439 309 G N 3.286 111.796 108.800 -0.483 0.000 2.451 309 G HA2 0.608 4.546 3.960 -0.037 0.000 0.303 309 G HA3 0.608 4.546 3.960 -0.037 0.000 0.303 309 G C -0.924 173.658 174.900 -0.530 0.000 1.166 309 G CA -0.483 43.906 45.100 -1.187 0.000 0.884 309 G HN 0.550 nan 8.290 nan 0.000 0.514 310 V N 0.589 120.264 119.914 -0.399 0.000 2.444 310 V HA 0.442 4.540 4.120 -0.037 0.000 0.294 310 V C 0.313 176.368 176.094 -0.065 0.000 1.022 310 V CA -0.854 61.351 62.300 -0.157 0.000 0.850 310 V CB 1.399 33.168 31.823 -0.090 0.000 0.992 310 V HN 0.745 nan 8.190 nan 0.000 0.426 311 S N 5.950 121.643 115.700 -0.011 0.000 2.489 311 S HA 0.691 5.139 4.470 -0.037 0.000 0.277 311 S C -0.372 174.210 174.600 -0.031 0.000 1.230 311 S CA -0.504 57.714 58.200 0.031 0.000 1.053 311 S CB 0.062 63.302 63.200 0.066 0.000 0.955 311 S HN 0.651 nan 8.310 nan 0.000 0.488 312 I N 2.190 122.745 120.570 -0.026 0.000 2.569 312 I HA 0.994 5.142 4.170 -0.037 0.000 0.296 312 I C 0.292 176.347 176.117 -0.102 0.000 1.028 312 I CA -0.845 60.416 61.300 -0.065 0.000 1.082 312 I CB 1.923 39.916 38.000 -0.012 0.000 1.264 312 I HN 0.675 nan 8.210 nan 0.000 0.429 313 G N 4.215 112.896 108.800 -0.199 0.000 3.021 313 G HA2 0.595 4.533 3.960 -0.037 0.000 0.290 313 G HA3 0.595 4.533 3.960 -0.037 0.000 0.290 313 G C -1.674 173.171 174.900 -0.093 0.000 1.291 313 G CA -1.004 43.975 45.100 -0.201 0.000 0.834 313 G HN 0.898 nan 8.290 nan 0.000 0.564 314 K N -0.575 119.839 120.400 0.023 0.000 2.221 314 K HA 0.534 4.832 4.320 -0.037 0.000 0.243 314 K C -0.567 176.110 176.600 0.129 0.000 0.968 314 K CA -0.806 55.527 56.287 0.077 0.000 0.846 314 K CB 1.924 34.488 32.500 0.107 0.000 1.141 314 K HN 0.372 nan 8.250 nan 0.000 0.434 315 N N 1.016 119.765 118.700 0.082 0.000 2.415 315 N HA -0.028 4.690 4.740 -0.037 0.000 0.248 315 N C 0.593 176.169 175.510 0.110 0.000 1.271 315 N CA -0.128 52.978 53.050 0.093 0.000 0.913 315 N CB 0.821 39.331 38.487 0.037 0.000 1.129 315 N HN 0.640 nan 8.380 nan 0.000 0.444 316 K N 0.539 121.001 120.400 0.103 0.000 2.057 316 K HA -0.166 4.132 4.320 -0.037 0.000 0.207 316 K C 0.391 177.019 176.600 0.046 0.000 1.049 316 K CA 1.613 57.944 56.287 0.074 0.000 0.931 316 K CB 0.046 32.577 32.500 0.052 0.000 0.714 316 K HN 0.697 nan 8.250 nan 0.000 0.440 317 D N -0.767 119.655 120.400 0.036 0.000 2.339 317 D HA -0.026 4.592 4.640 -0.037 0.000 0.217 317 D C 0.041 176.355 176.300 0.023 0.000 1.050 317 D CA 0.047 54.061 54.000 0.024 0.000 0.856 317 D CB -0.223 40.586 40.800 0.015 0.000 0.922 317 D HN -0.142 nan 8.370 nan 0.000 0.518 318 T N 0.626 115.198 114.554 0.031 0.000 2.940 318 T HA 0.027 4.355 4.350 -0.037 0.000 0.309 318 T C 1.498 176.214 174.700 0.026 0.000 1.056 318 T CA 0.125 62.240 62.100 0.025 0.000 1.137 318 T CB 1.832 70.719 68.868 0.032 0.000 0.976 318 T HN 0.038 nan 8.240 nan 0.000 0.547 319 V N 3.315 123.240 119.914 0.018 0.000 2.229 319 V HA 0.016 4.114 4.120 -0.037 0.000 0.243 319 V C 0.830 176.939 176.094 0.026 0.000 1.042 319 V CA 1.560 63.872 62.300 0.019 0.000 1.000 319 V CB -0.238 31.593 31.823 0.014 0.000 0.637 319 V HN 0.860 nan 8.190 nan 0.000 0.446 320 N N -0.501 118.215 118.700 0.027 0.000 2.372 320 N HA 0.274 4.992 4.740 -0.037 0.000 0.285 320 N C 0.288 175.822 175.510 0.040 0.000 1.008 320 N CA -0.010 53.060 53.050 0.033 0.000 0.880 320 N CB 1.196 39.702 38.487 0.030 0.000 1.239 320 N HN 0.440 nan 8.380 nan 0.000 0.484 321 I N 3.448 124.047 120.570 0.048 0.000 2.226 321 I HA -0.201 3.947 4.170 -0.037 0.000 0.245 321 I C 0.909 177.060 176.117 0.056 0.000 1.100 321 I CA 1.155 62.489 61.300 0.057 0.000 1.374 321 I CB 0.232 38.272 38.000 0.066 0.000 1.057 321 I HN 0.427 nan 8.210 nan 0.000 0.413 322 V N 1.497 121.442 119.914 0.052 0.000 2.407 322 V HA -0.285 3.813 4.120 -0.037 0.000 0.248 322 V C 2.075 178.204 176.094 0.058 0.000 1.055 322 V CA 2.141 64.472 62.300 0.053 0.000 1.049 322 V CB -0.946 30.905 31.823 0.047 0.000 0.662 322 V HN 0.476 nan 8.190 nan 0.000 0.455 323 D N 0.056 120.488 120.400 0.054 0.000 2.149 323 D HA -0.176 4.442 4.640 -0.037 0.000 0.198 323 D C 1.856 178.205 176.300 0.082 0.000 0.990 323 D CA 1.432 55.469 54.000 0.061 0.000 0.839 323 D CB -0.314 40.511 40.800 0.042 0.000 0.948 323 D HN 0.409 nan 8.370 nan 0.000 0.460 324 D N 0.303 120.743 120.400 0.067 0.000 2.117 324 D HA -0.050 4.568 4.640 -0.037 0.000 0.198 324 D C 2.403 178.770 176.300 0.111 0.000 0.982 324 D CA 0.327 54.374 54.000 0.079 0.000 0.828 324 D CB -0.210 40.618 40.800 0.047 0.000 0.967 324 D HN 0.225 nan 8.370 nan 0.000 0.464 325 L N 0.518 121.791 121.223 0.083 0.000 2.056 325 L HA -0.135 4.183 4.340 -0.037 0.000 0.207 325 L C 2.301 179.219 176.870 0.081 0.000 1.078 325 L CA 1.075 55.959 54.840 0.073 0.000 0.749 325 L CB -0.404 41.691 42.059 0.059 0.000 0.901 325 L HN -0.007 nan 8.230 nan 0.000 0.433 326 K N -0.468 119.984 120.400 0.087 0.000 2.057 326 K HA -0.238 4.060 4.320 -0.037 0.000 0.207 326 K C 2.160 178.811 176.600 0.085 0.000 1.049 326 K CA 1.729 58.061 56.287 0.076 0.000 0.931 326 K CB -0.412 32.133 32.500 0.075 0.000 0.714 326 K HN 0.169 nan 8.250 nan 0.000 0.440 327 Y N 1.442 121.754 120.300 0.020 0.000 2.145 327 Y HA -0.332 4.231 4.550 0.022 0.000 0.286 327 Y C 2.341 178.255 175.900 0.023 0.000 1.145 327 Y CA 1.326 59.438 58.100 0.020 0.000 1.148 327 Y CB -0.414 38.057 38.460 0.017 0.000 0.981 327 Y HN 0.062 nan 8.280 nan 0.000 0.507 328 C N 0.352 119.731 119.300 0.131 0.000 2.413 328 C HA -0.202 4.236 4.460 -0.037 0.000 0.276 328 C C 2.738 177.715 174.990 -0.022 0.000 1.236 328 C CA 1.333 60.382 59.018 0.052 0.000 1.735 328 C CB -1.412 26.378 27.740 0.083 0.000 2.031 328 C HN 0.634 nan 8.230 nan 0.000 0.474 329 I N 1.404 121.973 120.570 -0.003 0.000 2.151 329 I HA -0.274 3.874 4.170 -0.037 0.000 0.243 329 I C 2.110 178.207 176.117 -0.034 0.000 1.080 329 I CA 1.985 63.284 61.300 -0.001 0.000 1.339 329 I CB -0.630 37.381 38.000 0.019 0.000 1.039 329 I HN 0.496 nan 8.210 nan 0.000 0.409 330 N N 0.022 118.670 118.700 -0.087 0.000 2.309 330 N HA -0.147 4.571 4.740 -0.037 0.000 0.182 330 N C 1.821 177.243 175.510 -0.148 0.000 1.018 330 N CA 0.669 53.647 53.050 -0.120 0.000 0.876 330 N CB 0.138 38.536 38.487 -0.148 0.000 0.972 330 N HN 0.222 nan 8.380 nan 0.000 0.434 331 K N 0.615 120.896 120.400 -0.198 0.000 2.067 331 K HA 0.102 4.400 4.320 -0.037 0.000 0.203 331 K C 1.694 178.330 176.600 0.059 0.000 1.048 331 K CA 0.694 56.904 56.287 -0.128 0.000 0.954 331 K CB 0.099 32.462 32.500 -0.230 0.000 0.737 331 K HN 0.214 nan 8.250 nan 0.000 0.444 332 I N -0.250 120.361 120.570 0.068 0.000 4.181 332 I HA 0.038 4.186 4.170 -0.037 0.000 0.331 332 I C 1.700 177.903 176.117 0.144 0.000 1.312 332 I CA 0.195 61.617 61.300 0.204 0.000 1.146 332 I CB 0.279 38.359 38.000 0.132 0.000 1.074 332 I HN 0.090 nan 8.210 nan 0.000 0.402 333 G N 1.060 109.887 108.800 0.045 0.000 2.469 333 G HA2 -0.276 3.662 3.960 -0.037 0.000 0.220 333 G HA3 -0.276 3.662 3.960 -0.037 0.000 0.220 333 G C 1.643 176.611 174.900 0.112 0.000 1.136 333 G CA 0.606 45.747 45.100 0.069 0.000 0.759 333 G HN 0.324 nan 8.290 nan 0.000 0.562 334 R N -0.987 119.427 120.500 -0.143 0.000 2.237 334 R HA -0.006 4.312 4.340 -0.037 0.000 0.219 334 R C 1.448 177.590 176.300 -0.263 0.000 1.080 334 R CA 0.926 56.850 56.100 -0.294 0.000 0.995 334 R CB -0.168 29.622 30.300 -0.850 0.000 0.875 334 R HN 0.617 nan 8.270 nan 0.000 0.462 335 Y N -1.067 119.345 120.300 0.187 0.000 2.467 335 Y HA 0.378 4.904 4.550 -0.040 0.000 0.250 335 Y C 0.661 176.598 175.900 0.061 0.000 1.155 335 Y CA -0.669 57.504 58.100 0.123 0.000 1.249 335 Y CB 0.684 39.200 38.460 0.093 0.000 1.146 335 Y HN -0.072 nan 8.280 nan 0.000 0.524 336 A N 0.252 123.148 122.820 0.126 0.000 2.312 336 A HA 0.333 4.631 4.320 -0.037 0.000 0.326 336 A C 0.248 177.801 177.584 -0.051 0.000 1.172 336 A CA -0.543 51.496 52.037 0.003 0.000 0.821 336 A CB 0.634 19.608 19.000 -0.045 0.000 1.166 336 A HN 0.229 nan 8.150 nan 0.000 0.493 337 D N -0.291 120.047 120.400 -0.103 0.000 2.305 337 D HA 0.116 4.734 4.640 -0.037 0.000 0.206 337 D C -0.232 176.025 176.300 -0.073 0.000 0.974 337 D CA 1.735 55.678 54.000 -0.095 0.000 0.871 337 D CB 0.133 40.903 40.800 -0.050 0.000 0.947 337 D HN 0.663 nan 8.370 nan 0.000 0.516 338 Y N -1.423 118.757 120.300 -0.199 0.000 2.656 338 Y HA 0.513 5.040 4.550 -0.037 0.000 0.334 338 Y C -1.762 173.980 175.900 -0.262 0.000 1.179 338 Y CA -1.434 56.446 58.100 -0.366 0.000 1.050 338 Y CB 0.941 38.975 38.460 -0.711 0.000 1.308 338 Y HN -0.367 nan 8.280 nan 0.000 0.456 339 I N 2.675 123.207 120.570 -0.063 0.000 2.436 339 I HA 0.667 4.815 4.170 -0.037 0.000 0.289 339 I C -0.464 175.716 176.117 0.104 0.000 1.010 339 I CA -1.011 60.279 61.300 -0.016 0.000 1.098 339 I CB 1.390 39.375 38.000 -0.024 0.000 1.266 339 I HN 0.935 nan 8.210 nan 0.000 0.434 340 A N 7.676 130.608 122.820 0.187 0.000 2.276 340 A HA 0.721 5.019 4.320 -0.037 0.000 0.316 340 A C -0.339 177.338 177.584 0.154 0.000 1.229 340 A CA -0.486 51.705 52.037 0.256 0.000 0.851 340 A CB 0.494 19.714 19.000 0.367 0.000 1.165 340 A HN 0.648 nan 8.150 nan 0.000 0.513 341 I N 2.787 123.447 120.570 0.150 0.000 2.337 341 I HA 0.100 4.248 4.170 -0.037 0.000 0.291 341 I C 0.310 176.505 176.117 0.130 0.000 1.046 341 I CA -0.286 61.083 61.300 0.114 0.000 1.324 341 I CB 0.838 38.901 38.000 0.105 0.000 1.409 341 I HN 0.587 nan 8.210 nan 0.000 0.494 342 N N 6.718 125.489 118.700 0.117 0.000 2.868 342 N HA 0.111 4.829 4.740 -0.037 0.000 0.252 342 N C 0.617 176.241 175.510 0.190 0.000 1.130 342 N CA -0.231 52.918 53.050 0.164 0.000 1.026 342 N CB 0.917 39.508 38.487 0.173 0.000 1.335 342 N HN 0.492 nan 8.380 nan 0.000 0.516 343 V N 0.192 120.202 119.914 0.160 0.000 3.608 343 V HA 0.073 4.171 4.120 -0.037 0.000 0.269 343 V C 1.477 177.655 176.094 0.139 0.000 1.245 343 V CA 0.886 63.273 62.300 0.146 0.000 1.138 343 V CB -0.496 31.397 31.823 0.117 0.000 0.841 343 V HN 0.516 nan 8.190 nan 0.000 0.451 344 S N -0.339 115.452 115.700 0.151 0.000 2.556 344 S HA 0.155 4.603 4.470 -0.037 0.000 0.216 344 S C 1.082 175.737 174.600 0.092 0.000 0.970 344 S CA 0.427 58.701 58.200 0.124 0.000 0.912 344 S CB -0.182 63.102 63.200 0.140 0.000 0.790 344 S HN 0.582 nan 8.310 nan 0.000 0.504 345 S N 4.416 120.175 115.700 0.097 0.000 2.510 345 S HA 0.369 4.817 4.470 -0.037 0.000 0.279 345 S C -2.412 172.136 174.600 -0.087 0.000 1.284 345 S CA -1.378 56.812 58.200 -0.017 0.000 1.059 345 S CB 0.361 63.464 63.200 -0.161 0.000 0.901 345 S HN 0.260 nan 8.310 nan 0.000 0.491 346 P HA 0.449 nan 4.420 nan 0.000 0.276 346 P C -0.409 176.796 177.300 -0.158 0.000 1.244 346 P CA -0.158 62.889 63.100 -0.089 0.000 0.801 346 P CB 0.441 32.105 31.700 -0.061 0.000 1.006 347 N N -2.929 115.680 118.700 -0.152 0.000 2.947 347 N HA -0.085 4.633 4.740 -0.037 0.000 0.185 347 N C -0.372 174.991 175.510 -0.246 0.000 1.026 347 N CA 1.581 54.516 53.050 -0.192 0.000 1.028 347 N CB -1.981 36.371 38.487 -0.226 0.000 0.985 347 N HN 0.685 nan 8.380 nan 0.000 0.559 348 T N -1.923 112.470 114.554 -0.268 0.000 2.848 348 T HA 0.679 5.007 4.350 -0.037 0.000 0.285 348 T C -3.139 171.505 174.700 -0.094 0.000 0.995 348 T CA -1.768 60.216 62.100 -0.193 0.000 0.970 348 T CB 3.257 71.980 68.868 -0.242 0.000 0.976 348 T HN -0.271 nan 8.240 nan 0.000 0.441 349 P HA 0.458 nan 4.420 nan 0.000 0.268 349 P C 0.924 178.218 177.300 -0.010 0.000 1.205 349 P CA 0.700 63.783 63.100 -0.028 0.000 0.771 349 P CB 0.923 32.613 31.700 -0.017 0.000 0.858 350 G N 1.604 110.399 108.800 -0.008 0.000 4.444 350 G HA2 -0.150 3.788 3.960 -0.037 0.000 0.158 350 G HA3 -0.150 3.788 3.960 -0.037 0.000 0.158 350 G C 0.593 175.492 174.900 -0.002 0.000 1.789 350 G CA 0.227 45.328 45.100 0.002 0.000 0.886 350 G HN 0.494 nan 8.290 nan 0.000 0.284 351 L N 1.758 122.975 121.223 -0.010 0.000 2.046 351 L HA 0.378 4.696 4.340 -0.037 0.000 0.208 351 L C 1.478 178.339 176.870 -0.015 0.000 1.077 351 L CA 1.794 56.621 54.840 -0.022 0.000 0.747 351 L CB -0.885 41.157 42.059 -0.028 0.000 0.896 351 L HN 0.453 nan 8.230 nan 0.000 0.432 352 R N 2.126 122.629 120.500 0.004 0.000 2.442 352 R HA 0.049 4.367 4.340 -0.037 0.000 0.291 352 R C -0.972 175.352 176.300 0.040 0.000 1.069 352 R CA -0.032 56.083 56.100 0.026 0.000 1.022 352 R CB -0.368 29.954 30.300 0.036 0.000 0.976 352 R HN 0.310 nan 8.270 nan 0.000 0.443 353 D N 2.142 122.580 120.400 0.064 0.000 2.423 353 D HA -0.016 4.602 4.640 -0.037 0.000 0.238 353 D C -0.169 176.175 176.300 0.074 0.000 1.142 353 D CA 0.319 54.369 54.000 0.085 0.000 0.884 353 D CB 0.440 41.322 40.800 0.137 0.000 1.199 353 D HN 0.533 nan 8.370 nan 0.000 0.438 354 N N 1.540 120.278 118.700 0.065 0.000 2.414 354 N HA -0.100 4.618 4.740 -0.037 0.000 0.268 354 N C -0.026 175.521 175.510 0.063 0.000 1.286 354 N CA 0.273 53.356 53.050 0.056 0.000 0.896 354 N CB 0.229 38.745 38.487 0.049 0.000 1.093 354 N HN 0.437 nan 8.380 nan 0.000 0.480 355 Q N -0.492 119.344 119.800 0.060 0.000 2.319 355 Q HA 0.017 4.335 4.340 -0.037 0.000 0.202 355 Q C 0.094 176.128 176.000 0.057 0.000 0.896 355 Q CA -0.117 55.727 55.803 0.067 0.000 0.942 355 Q CB 0.394 29.177 28.738 0.075 0.000 1.083 355 Q HN 0.671 nan 8.270 nan 0.000 0.510 356 E N 0.645 120.872 120.200 0.046 0.000 2.413 356 E HA -0.001 4.327 4.350 -0.037 0.000 0.263 356 E C 0.370 176.993 176.600 0.038 0.000 1.015 356 E CA 0.340 56.763 56.400 0.037 0.000 0.916 356 E CB 1.146 30.863 29.700 0.029 0.000 0.947 356 E HN 0.222 nan 8.360 nan 0.000 0.440 357 A N 4.662 127.503 122.820 0.034 0.000 1.902 357 A HA -0.124 4.174 4.320 -0.037 0.000 0.217 357 A C 1.986 179.589 177.584 0.031 0.000 1.181 357 A CA 1.861 53.918 52.037 0.034 0.000 0.623 357 A CB -0.911 18.105 19.000 0.027 0.000 0.818 357 A HN 0.762 nan 8.150 nan 0.000 0.443 358 G N -0.431 108.385 108.800 0.026 0.000 2.418 358 G HA2 -0.202 3.736 3.960 -0.037 0.000 0.217 358 G HA3 -0.202 3.736 3.960 -0.037 0.000 0.217 358 G C 1.636 176.554 174.900 0.030 0.000 1.158 358 G CA 1.093 46.208 45.100 0.025 0.000 0.771 358 G HN 0.356 nan 8.290 nan 0.000 0.545 359 K N -0.056 120.363 120.400 0.033 0.000 2.057 359 K HA 0.044 4.342 4.320 -0.037 0.000 0.207 359 K C 2.388 179.014 176.600 0.043 0.000 1.049 359 K CA 0.497 56.806 56.287 0.037 0.000 0.931 359 K CB -0.815 31.708 32.500 0.038 0.000 0.714 359 K HN 0.330 nan 8.250 nan 0.000 0.440 360 L N 1.924 123.175 121.223 0.047 0.000 2.046 360 L HA -0.126 4.192 4.340 -0.037 0.000 0.208 360 L C 2.294 179.194 176.870 0.050 0.000 1.077 360 L CA 1.827 56.700 54.840 0.054 0.000 0.747 360 L CB -0.449 41.646 42.059 0.060 0.000 0.896 360 L HN 0.113 nan 8.230 nan 0.000 0.432 361 K N -0.700 119.726 120.400 0.042 0.000 2.057 361 K HA -0.248 4.050 4.320 -0.037 0.000 0.207 361 K C 2.045 178.668 176.600 0.037 0.000 1.049 361 K CA 1.660 57.970 56.287 0.038 0.000 0.931 361 K CB -0.228 32.291 32.500 0.032 0.000 0.714 361 K HN 0.374 nan 8.250 nan 0.000 0.440 362 N N 1.108 119.829 118.700 0.036 0.000 2.120 362 N HA -0.124 4.594 4.740 -0.037 0.000 0.188 362 N C 1.764 177.298 175.510 0.040 0.000 1.024 362 N CA 1.249 54.320 53.050 0.035 0.000 0.852 362 N CB -0.127 38.380 38.487 0.033 0.000 1.003 362 N HN 0.226 nan 8.380 nan 0.000 0.424 363 I N 0.182 120.779 120.570 0.045 0.000 2.226 363 I HA -0.214 3.934 4.170 -0.037 0.000 0.245 363 I C 1.940 178.087 176.117 0.051 0.000 1.100 363 I CA 0.820 62.151 61.300 0.050 0.000 1.374 363 I CB -0.133 37.902 38.000 0.058 0.000 1.057 363 I HN 0.174 nan 8.210 nan 0.000 0.413 364 I N 0.117 120.718 120.570 0.052 0.000 2.226 364 I HA -0.301 3.847 4.170 -0.037 0.000 0.245 364 I C 2.337 178.481 176.117 0.045 0.000 1.100 364 I CA 1.373 62.704 61.300 0.053 0.000 1.374 364 I CB -0.319 37.714 38.000 0.055 0.000 1.057 364 I HN 0.189 nan 8.210 nan 0.000 0.413 365 L N -0.081 121.166 121.223 0.040 0.000 2.046 365 L HA -0.187 4.131 4.340 -0.037 0.000 0.208 365 L C 2.675 179.566 176.870 0.035 0.000 1.077 365 L CA 1.248 56.109 54.840 0.035 0.000 0.747 365 L CB -0.617 41.461 42.059 0.031 0.000 0.896 365 L HN 0.205 nan 8.230 nan 0.000 0.432 366 S N -0.479 115.244 115.700 0.037 0.000 2.382 366 S HA -0.133 4.315 4.470 -0.037 0.000 0.228 366 S C 2.041 176.664 174.600 0.039 0.000 1.027 366 S CA 1.114 59.337 58.200 0.038 0.000 0.991 366 S CB -0.290 62.934 63.200 0.040 0.000 0.823 366 S HN 0.163 nan 8.310 nan 0.000 0.469 367 V N 2.262 122.200 119.914 0.041 0.000 2.358 367 V HA -0.168 3.930 4.120 -0.037 0.000 0.246 367 V C 2.261 178.376 176.094 0.035 0.000 1.047 367 V CA 1.557 63.881 62.300 0.040 0.000 1.035 367 V CB -0.549 31.300 31.823 0.043 0.000 0.658 367 V HN 0.452 nan 8.190 nan 0.000 0.452 368 K N -0.122 120.298 120.400 0.033 0.000 2.057 368 K HA -0.197 4.101 4.320 -0.037 0.000 0.207 368 K C 2.120 178.739 176.600 0.032 0.000 1.049 368 K CA 1.622 57.926 56.287 0.028 0.000 0.931 368 K CB -0.202 32.314 32.500 0.028 0.000 0.714 368 K HN 0.539 nan 8.250 nan 0.000 0.440 369 E N 0.762 120.982 120.200 0.033 0.000 2.077 369 E HA -0.170 4.158 4.350 -0.037 0.000 0.193 369 E C 2.024 178.647 176.600 0.038 0.000 0.989 369 E CA 0.836 57.256 56.400 0.034 0.000 0.800 369 E CB 0.121 29.840 29.700 0.031 0.000 0.746 369 E HN 0.238 nan 8.360 nan 0.000 0.452 370 E N 0.569 120.792 120.200 0.038 0.000 2.077 370 E HA -0.165 4.163 4.350 -0.037 0.000 0.193 370 E C 2.164 178.795 176.600 0.052 0.000 0.989 370 E CA 0.741 57.164 56.400 0.038 0.000 0.800 370 E CB -0.141 29.580 29.700 0.035 0.000 0.746 370 E HN 0.348 nan 8.360 nan 0.000 0.452 371 I N 1.503 122.110 120.570 0.061 0.000 2.226 371 I HA -0.260 3.888 4.170 -0.037 0.000 0.245 371 I C 1.907 178.103 176.117 0.130 0.000 1.100 371 I CA 1.079 62.439 61.300 0.100 0.000 1.374 371 I CB -0.152 37.881 38.000 0.056 0.000 1.057 371 I HN -0.057 nan 8.210 nan 0.000 0.413 372 D N 0.720 121.171 120.400 0.084 0.000 2.117 372 D HA -0.152 4.466 4.640 -0.037 0.000 0.197 372 D C 1.902 178.249 176.300 0.078 0.000 0.987 372 D CA 1.084 55.133 54.000 0.081 0.000 0.829 372 D CB -0.413 40.418 40.800 0.051 0.000 0.961 372 D HN 0.262 nan 8.370 nan 0.000 0.460 373 N N 0.392 119.126 118.700 0.057 0.000 2.166 373 N HA -0.076 4.641 4.740 -0.037 0.000 0.186 373 N C 2.030 177.556 175.510 0.026 0.000 1.019 373 N CA 0.335 53.406 53.050 0.035 0.000 0.856 373 N CB -0.410 38.091 38.487 0.024 0.000 0.993 373 N HN 0.238 nan 8.380 nan 0.000 0.426 374 L N 0.643 121.892 121.223 0.043 0.000 2.083 374 L HA -0.170 4.148 4.340 -0.037 0.000 0.209 374 L C 2.359 179.206 176.870 -0.039 0.000 1.083 374 L CA 1.149 55.980 54.840 -0.015 0.000 0.752 374 L CB -0.293 41.770 42.059 0.006 0.000 0.899 374 L HN 0.156 nan 8.230 nan 0.000 0.433 375 E N 0.604 120.856 120.200 0.087 0.000 2.077 375 E HA -0.231 4.097 4.350 -0.037 0.000 0.193 375 E C 2.095 178.711 176.600 0.026 0.000 0.989 375 E CA 1.494 57.953 56.400 0.098 0.000 0.800 375 E CB 0.089 29.931 29.700 0.237 0.000 0.746 375 E HN 0.265 nan 8.360 nan 0.000 0.452 376 K N -0.029 120.388 120.400 0.028 0.000 2.057 376 K HA -0.080 4.218 4.320 -0.037 0.000 0.207 376 K C 1.999 178.590 176.600 -0.015 0.000 1.049 376 K CA 1.302 57.594 56.287 0.009 0.000 0.931 376 K CB -0.128 32.380 32.500 0.015 0.000 0.714 376 K HN 0.118 nan 8.250 nan 0.000 0.440 377 N N 0.950 119.633 118.700 -0.028 0.000 2.166 377 N HA -0.123 4.595 4.740 -0.037 0.000 0.186 377 N C 0.552 176.025 175.510 -0.061 0.000 1.019 377 N CA 0.653 53.678 53.050 -0.041 0.000 0.856 377 N CB -0.363 38.097 38.487 -0.045 0.000 0.993 377 N HN 0.194 nan 8.380 nan 0.000 0.426 378 N N 1.206 119.853 118.700 -0.089 0.000 2.514 378 N HA 0.045 4.763 4.740 -0.037 0.000 0.277 378 N C 1.157 176.614 175.510 -0.087 0.000 1.126 378 N CA -0.117 52.865 53.050 -0.112 0.000 0.978 378 N CB 1.367 39.742 38.487 -0.187 0.000 1.106 378 N HN 0.154 nan 8.380 nan 0.000 0.461 379 I N 0.061 120.582 120.570 -0.081 0.000 3.578 379 I HA 0.111 4.259 4.170 -0.037 0.000 0.295 379 I C 0.201 176.276 176.117 -0.070 0.000 1.280 379 I CA 0.151 61.411 61.300 -0.067 0.000 1.347 379 I CB 0.220 38.181 38.000 -0.064 0.000 1.051 379 I HN 0.229 nan 8.210 nan 0.000 0.460 380 M N 2.154 121.703 119.600 -0.085 0.000 2.241 380 M HA 0.231 4.689 4.480 -0.037 0.000 0.335 380 M C 0.114 176.409 176.300 -0.008 0.000 1.122 380 M CA -0.021 55.239 55.300 -0.066 0.000 1.164 380 M CB -0.118 32.449 32.600 -0.055 0.000 1.459 380 M HN 0.122 nan 8.290 nan 0.000 0.461 381 N N 1.572 120.309 118.700 0.062 0.000 2.381 381 N HA -0.037 4.681 4.740 -0.037 0.000 0.241 381 N C 0.461 176.071 175.510 0.168 0.000 1.279 381 N CA -0.015 53.117 53.050 0.137 0.000 0.896 381 N CB 0.452 39.060 38.487 0.202 0.000 1.118 381 N HN 0.432 nan 8.380 nan 0.000 0.438 382 D N 0.413 120.907 120.400 0.156 0.000 2.149 382 D HA -0.138 4.480 4.640 -0.037 0.000 0.198 382 D C 0.813 177.209 176.300 0.159 0.000 0.990 382 D CA 1.067 55.195 54.000 0.214 0.000 0.839 382 D CB -0.103 40.873 40.800 0.293 0.000 0.948 382 D HN 0.663 nan 8.370 nan 0.000 0.460 415 L N 0.286 121.448 121.223 -0.102 0.000 2.056 415 L HA 0.087 4.405 4.340 -0.037 0.000 0.207 415 L C 0.164 176.704 176.870 -0.549 0.000 1.078 415 L CA 1.988 56.559 54.840 -0.449 0.000 0.749 415 L CB -0.280 41.319 42.059 -0.767 0.000 0.901 415 L HN 0.201 nan 8.230 nan 0.000 0.433 416 W N -0.484 120.812 121.300 -0.007 0.000 2.316 416 W HA 0.210 4.846 4.660 -0.040 0.000 0.339 416 W C -0.243 176.329 176.519 0.088 0.000 1.002 416 W CA -0.859 56.479 57.345 -0.012 0.000 1.465 416 W CB 0.072 29.515 29.460 -0.029 0.000 1.300 416 W HN -0.081 nan 8.180 nan 0.000 0.378 417 F N 6.825 126.831 119.950 0.093 0.000 2.640 417 F HA 0.137 4.641 4.527 -0.038 0.000 0.354 417 F C 0.165 176.079 175.800 0.191 0.000 1.213 417 F CA -1.032 57.047 58.000 0.132 0.000 1.314 417 F CB -1.152 37.985 39.000 0.228 0.000 1.679 417 F HN 0.320 nan 8.300 nan 0.000 0.622 418 N N -1.201 117.590 118.700 0.151 0.000 3.439 418 N HA 0.301 5.019 4.740 -0.037 0.000 0.343 418 N C 0.473 175.990 175.510 0.012 0.000 1.597 418 N CA -0.378 52.707 53.050 0.058 0.000 0.733 418 N CB 0.301 38.848 38.487 0.099 0.000 1.973 418 N HN -0.134 nan 8.380 nan 0.000 0.646 419 T N -0.701 113.856 114.554 0.006 0.000 2.901 419 T HA -0.019 4.309 4.350 -0.037 0.000 0.252 419 T C 1.561 176.244 174.700 -0.029 0.000 1.035 419 T CA 2.216 64.310 62.100 -0.009 0.000 1.142 419 T CB -0.674 68.198 68.868 0.007 0.000 0.869 419 T HN 0.809 nan 8.240 nan 0.000 0.442 420 T N -0.067 114.456 114.554 -0.052 0.000 2.951 420 T HA 0.017 4.345 4.350 -0.037 0.000 0.268 420 T C 1.038 175.699 174.700 -0.064 0.000 1.073 420 T CA 0.646 62.697 62.100 -0.081 0.000 1.134 420 T CB -0.222 68.569 68.868 -0.128 0.000 0.884 420 T HN 0.162 nan 8.240 nan 0.000 0.479 421 K N 0.469 120.860 120.400 -0.015 0.000 3.341 421 K HA -0.122 4.176 4.320 -0.037 0.000 0.305 421 K C -0.179 176.419 176.600 -0.004 0.000 1.270 421 K CA 1.014 57.338 56.287 0.062 0.000 0.897 421 K CB -1.432 31.090 32.500 0.035 0.000 1.264 421 K HN 0.601 nan 8.250 nan 0.000 0.468 422 K N 0.860 121.096 120.400 -0.273 0.000 2.331 422 K HA 0.321 4.619 4.320 -0.037 0.000 0.238 422 K C 0.240 176.046 176.600 -1.325 0.000 1.058 422 K CA -1.034 54.893 56.287 -0.601 0.000 0.871 422 K CB 1.485 33.780 32.500 -0.341 0.000 1.292 422 K HN 0.081 nan 8.250 nan 0.000 0.470 423 K N 1.734 121.274 120.400 -1.434 0.000 2.355 423 K HA 0.196 4.494 4.320 -0.037 0.000 0.270 423 K C -2.348 173.796 176.600 -0.760 0.000 1.003 423 K CA -1.303 54.026 56.287 -1.597 0.000 0.957 423 K CB 0.009 32.014 32.500 -0.825 0.000 0.939 423 K HN 0.197 nan 8.250 nan 0.000 0.482 424 P HA -0.007 nan 4.420 nan 0.000 0.268 424 P C 0.064 177.230 177.300 -0.223 0.000 1.204 424 P CA 0.018 62.949 63.100 -0.283 0.000 0.768 424 P CB 0.489 32.085 31.700 -0.174 0.000 0.842 425 L N 2.430 123.530 121.223 -0.205 0.000 2.479 425 L HA 0.189 4.507 4.340 -0.037 0.000 0.270 425 L C 0.554 177.249 176.870 -0.290 0.000 1.236 425 L CA -0.351 54.364 54.840 -0.208 0.000 0.823 425 L CB 0.071 42.015 42.059 -0.192 0.000 1.098 425 L HN 0.142 nan 8.230 nan 0.000 0.500 426 V N 1.532 121.343 119.914 -0.172 0.000 2.407 426 V HA 0.408 4.506 4.120 -0.037 0.000 0.291 426 V C -0.409 175.757 176.094 0.121 0.000 1.018 426 V CA -0.422 61.831 62.300 -0.079 0.000 0.842 426 V CB 1.243 33.076 31.823 0.016 0.000 0.996 426 V HN 0.326 nan 8.190 nan 0.000 0.426 427 F N 3.467 123.449 119.950 0.053 0.000 2.541 427 F HA 0.759 5.264 4.527 -0.036 0.000 0.331 427 F C 0.161 175.990 175.800 0.048 0.000 1.057 427 F CA -1.676 56.330 58.000 0.010 0.000 0.975 427 F CB 1.808 40.775 39.000 -0.054 0.000 1.246 427 F HN 0.246 nan 8.300 nan 0.000 0.484 428 V N 1.789 121.850 119.914 0.244 0.000 2.588 428 V HA 0.480 4.578 4.120 -0.037 0.000 0.304 428 V C -0.961 175.216 176.094 0.138 0.000 1.042 428 V CA -0.860 61.539 62.300 0.165 0.000 0.877 428 V CB 1.774 33.669 31.823 0.120 0.000 0.996 428 V HN 0.751 nan 8.190 nan 0.000 0.425 429 K N 6.242 126.731 120.400 0.149 0.000 2.234 429 K HA 0.644 4.942 4.320 -0.037 0.000 0.277 429 K C -1.208 175.475 176.600 0.138 0.000 1.038 429 K CA -0.478 55.890 56.287 0.135 0.000 0.888 429 K CB 0.957 33.553 32.500 0.161 0.000 1.091 429 K HN 0.716 nan 8.250 nan 0.000 0.467 430 L N 3.095 124.400 121.223 0.137 0.000 2.331 430 L HA 0.591 4.909 4.340 -0.037 0.000 0.275 430 L C 0.007 177.047 176.870 0.284 0.000 1.022 430 L CA -1.140 53.827 54.840 0.212 0.000 0.812 430 L CB 1.862 44.074 42.059 0.254 0.000 1.257 430 L HN 0.680 nan 8.230 nan 0.000 0.435 431 A N 2.896 125.864 122.820 0.246 0.000 2.316 431 A HA 0.562 4.860 4.320 -0.037 0.000 0.284 431 A C -1.822 175.843 177.584 0.135 0.000 1.115 431 A CA -1.286 50.857 52.037 0.176 0.000 0.812 431 A CB 0.275 19.328 19.000 0.088 0.000 1.064 431 A HN 0.610 nan 8.150 nan 0.000 0.489 432 P HA 0.022 nan 4.420 nan 0.000 0.241 432 P C -0.418 176.689 177.300 -0.321 0.000 1.191 432 P CA 0.572 63.515 63.100 -0.263 0.000 0.771 432 P CB 0.144 31.826 31.700 -0.029 0.000 0.929 433 D N 1.147 121.457 120.400 -0.151 0.000 2.741 433 D HA 0.278 4.896 4.640 -0.037 0.000 0.233 433 D C 0.304 176.538 176.300 -0.109 0.000 1.160 433 D CA 0.298 54.231 54.000 -0.112 0.000 1.003 433 D CB 0.015 40.784 40.800 -0.052 0.000 1.064 433 D HN 0.226 nan 8.370 nan 0.000 0.503 434 L N 0.850 121.970 121.223 -0.170 0.000 2.376 434 L HA 0.381 4.699 4.340 -0.037 0.000 0.258 434 L C 0.158 176.966 176.870 -0.104 0.000 1.013 434 L CA -1.361 53.410 54.840 -0.113 0.000 0.822 434 L CB 1.754 43.752 42.059 -0.102 0.000 1.388 434 L HN -0.030 nan 8.230 nan 0.000 0.413 435 N N -0.447 118.224 118.700 -0.049 0.000 2.476 435 N HA 0.204 4.922 4.740 -0.037 0.000 0.276 435 N C 0.296 175.807 175.510 0.001 0.000 1.204 435 N CA -0.752 52.282 53.050 -0.026 0.000 0.974 435 N CB 0.566 39.043 38.487 -0.017 0.000 1.204 435 N HN 0.455 nan 8.380 nan 0.000 0.543 436 Q N -0.293 119.521 119.800 0.023 0.000 2.152 436 Q HA -0.216 4.102 4.340 -0.037 0.000 0.206 436 Q C 1.197 177.174 176.000 -0.039 0.000 0.985 436 Q CA 1.640 57.475 55.803 0.053 0.000 0.863 436 Q CB -0.398 28.383 28.738 0.072 0.000 0.904 436 Q HN 0.834 nan 8.270 nan 0.000 0.422 437 E N 1.191 121.366 120.200 -0.040 0.000 2.047 437 E HA -0.156 4.172 4.350 -0.037 0.000 0.191 437 E C 1.960 178.532 176.600 -0.047 0.000 0.987 437 E CA 1.392 57.755 56.400 -0.062 0.000 0.799 437 E CB -0.066 29.611 29.700 -0.038 0.000 0.752 437 E HN 0.377 nan 8.360 nan 0.000 0.449 438 Q N 0.120 119.912 119.800 -0.014 0.000 2.096 438 Q HA -0.187 4.131 4.340 -0.037 0.000 0.204 438 Q C 2.228 178.251 176.000 0.039 0.000 0.982 438 Q CA 1.898 57.706 55.803 0.010 0.000 0.850 438 Q CB -0.154 28.592 28.738 0.013 0.000 0.901 438 Q HN 0.204 nan 8.270 nan 0.000 0.422 439 K N 0.711 121.151 120.400 0.067 0.000 2.057 439 K HA -0.150 4.148 4.320 -0.037 0.000 0.207 439 K C 2.040 178.685 176.600 0.074 0.000 1.049 439 K CA 1.197 57.592 56.287 0.180 0.000 0.931 439 K CB -0.044 32.666 32.500 0.351 0.000 0.714 439 K HN 0.080 nan 8.250 nan 0.000 0.440 440 K N 1.065 121.362 120.400 -0.171 0.000 2.057 440 K HA -0.173 4.125 4.320 -0.037 0.000 0.207 440 K C 2.055 178.590 176.600 -0.107 0.000 1.049 440 K CA 1.540 57.639 56.287 -0.313 0.000 0.931 440 K CB -0.017 32.247 32.500 -0.393 0.000 0.714 440 K HN 0.213 nan 8.250 nan 0.000 0.440 441 E N 0.561 120.728 120.200 -0.055 0.000 2.110 441 E HA -0.157 4.171 4.350 -0.037 0.000 0.193 441 E C 2.016 178.627 176.600 0.018 0.000 0.988 441 E CA 0.962 57.353 56.400 -0.016 0.000 0.804 441 E CB -0.053 29.643 29.700 -0.007 0.000 0.745 441 E HN 0.276 nan 8.360 nan 0.000 0.458 442 I N 1.014 121.613 120.570 0.048 0.000 2.202 442 I HA -0.238 3.910 4.170 -0.037 0.000 0.242 442 I C 2.555 178.717 176.117 0.074 0.000 1.091 442 I CA 0.810 62.155 61.300 0.075 0.000 1.368 442 I CB -0.298 37.772 38.000 0.118 0.000 1.058 442 I HN 0.070 nan 8.210 nan 0.000 0.410 443 A N 0.767 123.641 122.820 0.090 0.000 1.917 443 A HA -0.288 4.010 4.320 -0.037 0.000 0.219 443 A C 1.929 179.545 177.584 0.052 0.000 1.182 443 A CA 2.380 54.473 52.037 0.094 0.000 0.633 443 A CB -0.704 18.390 19.000 0.157 0.000 0.819 443 A HN 0.371 nan 8.150 nan 0.000 0.448 444 D N -0.388 120.029 120.400 0.029 0.000 2.097 444 D HA -0.104 4.514 4.640 -0.037 0.000 0.195 444 D C 2.075 178.388 176.300 0.022 0.000 0.989 444 D CA 1.450 55.460 54.000 0.016 0.000 0.827 444 D CB -0.690 40.111 40.800 0.002 0.000 0.966 444 D HN 0.199 nan 8.370 nan 0.000 0.456 445 V N 1.277 121.207 119.914 0.027 0.000 2.332 445 V HA -0.243 3.855 4.120 -0.037 0.000 0.248 445 V C 2.634 178.749 176.094 0.034 0.000 1.055 445 V CA 1.248 63.567 62.300 0.031 0.000 1.038 445 V CB -0.514 31.331 31.823 0.037 0.000 0.651 445 V HN 0.226 nan 8.190 nan 0.000 0.450 446 L N -0.950 120.296 121.223 0.039 0.000 2.042 446 L HA -0.211 4.107 4.340 -0.037 0.000 0.210 446 L C 2.430 179.317 176.870 0.027 0.000 1.076 446 L CA 1.571 56.433 54.840 0.037 0.000 0.749 446 L CB -0.663 41.418 42.059 0.036 0.000 0.893 446 L HN 0.310 nan 8.230 nan 0.000 0.432 447 L N -0.332 120.905 121.223 0.022 0.000 2.017 447 L HA -0.214 4.104 4.340 -0.037 0.000 0.208 447 L C 2.548 179.427 176.870 0.015 0.000 1.073 447 L CA 1.407 56.255 54.840 0.014 0.000 0.745 447 L CB -0.521 41.543 42.059 0.010 0.000 0.894 447 L HN 0.264 nan 8.230 nan 0.000 0.432 448 E N -0.472 119.738 120.200 0.017 0.000 2.110 448 E HA -0.199 4.129 4.350 -0.037 0.000 0.193 448 E C 2.010 178.622 176.600 0.020 0.000 0.988 448 E CA 1.837 58.247 56.400 0.016 0.000 0.804 448 E CB -0.085 29.625 29.700 0.017 0.000 0.745 448 E HN 0.594 nan 8.360 nan 0.000 0.458 449 T N -1.961 112.608 114.554 0.025 0.000 3.065 449 T HA 0.001 4.329 4.350 -0.037 0.000 0.252 449 T C 0.890 175.608 174.700 0.029 0.000 1.099 449 T CA 0.058 62.175 62.100 0.029 0.000 1.063 449 T CB 0.126 69.016 68.868 0.036 0.000 0.948 449 T HN 0.048 nan 8.240 nan 0.000 0.506 450 N N 0.683 119.399 118.700 0.026 0.000 2.780 450 N HA -0.135 4.583 4.740 -0.037 0.000 0.247 450 N C -0.464 175.068 175.510 0.036 0.000 1.076 450 N CA 0.200 53.265 53.050 0.025 0.000 0.688 450 N CB -1.545 36.955 38.487 0.022 0.000 0.957 450 N HN 0.687 nan 8.380 nan 0.000 0.551 451 I N 0.677 121.273 120.570 0.044 0.000 2.692 451 I HA -0.039 4.109 4.170 -0.037 0.000 0.284 451 I C 1.527 177.692 176.117 0.080 0.000 1.159 451 I CA 0.104 61.446 61.300 0.069 0.000 1.423 451 I CB 0.523 38.569 38.000 0.075 0.000 1.380 451 I HN 0.091 nan 8.210 nan 0.000 0.580 452 D N 5.377 125.863 120.400 0.144 0.000 2.269 452 D HA 0.110 4.728 4.640 -0.037 0.000 0.208 452 D C 0.505 176.888 176.300 0.138 0.000 0.963 452 D CA 0.727 54.837 54.000 0.182 0.000 0.864 452 D CB 0.313 41.266 40.800 0.255 0.000 0.936 452 D HN 0.699 nan 8.370 nan 0.000 0.505 453 G N 0.323 109.179 108.800 0.092 0.000 2.387 453 G HA2 0.447 4.385 3.960 -0.037 0.000 0.294 453 G HA3 0.447 4.385 3.960 -0.037 0.000 0.294 453 G C -1.408 173.356 174.900 -0.227 0.000 1.509 453 G CA -0.843 44.078 45.100 -0.298 0.000 0.806 453 G HN 0.012 nan 8.290 nan 0.000 0.546 454 M N 0.048 119.470 119.600 -0.297 0.000 2.395 454 M HA 0.732 5.190 4.480 -0.037 0.000 0.307 454 M C -1.267 174.890 176.300 -0.240 0.000 1.091 454 M CA -0.929 54.260 55.300 -0.184 0.000 0.919 454 M CB 2.292 34.812 32.600 -0.132 0.000 1.662 454 M HN 0.283 nan 8.290 nan 0.000 0.440 455 I N 4.396 124.890 120.570 -0.127 0.000 2.297 455 I HA 0.401 4.549 4.170 -0.037 0.000 0.291 455 I C -0.807 175.259 176.117 -0.086 0.000 1.033 455 I CA -0.257 60.987 61.300 -0.093 0.000 1.253 455 I CB 0.716 38.735 38.000 0.032 0.000 1.396 455 I HN 0.663 nan 8.210 nan 0.000 0.476 456 I N 6.814 127.297 120.570 -0.144 0.000 2.390 456 I HA 0.370 4.518 4.170 -0.037 0.000 0.283 456 I C 0.059 176.144 176.117 -0.053 0.000 1.016 456 I CA 0.091 61.278 61.300 -0.188 0.000 1.151 456 I CB 1.082 38.818 38.000 -0.439 0.000 1.293 456 I HN 0.698 nan 8.210 nan 0.000 0.458 457 S N 4.235 119.968 115.700 0.056 0.000 2.776 457 S HA 0.522 4.970 4.470 -0.037 0.000 0.292 457 S C -0.743 173.937 174.600 0.133 0.000 1.187 457 S CA -0.923 57.360 58.200 0.139 0.000 0.834 457 S CB 1.950 65.365 63.200 0.359 0.000 1.199 457 S HN 0.431 nan 8.310 nan 0.000 0.514 458 N N 0.730 119.520 118.700 0.151 0.000 2.374 458 N HA 0.413 5.131 4.740 -0.037 0.000 0.284 458 N C -0.076 175.487 175.510 0.087 0.000 1.280 458 N CA 0.407 53.525 53.050 0.112 0.000 0.963 458 N CB 0.899 39.454 38.487 0.114 0.000 1.141 458 N HN 0.936 nan 8.380 nan 0.000 0.565 459 T N -2.275 112.308 114.554 0.049 0.000 2.860 459 T HA 0.197 4.526 4.350 -0.037 0.000 0.299 459 T C 0.482 175.200 174.700 0.030 0.000 1.045 459 T CA -0.407 61.709 62.100 0.027 0.000 1.071 459 T CB 0.662 69.522 68.868 -0.013 0.000 0.985 459 T HN 0.381 nan 8.240 nan 0.000 0.537 460 T N 0.088 114.659 114.554 0.029 0.000 2.888 460 T HA 0.498 4.826 4.350 -0.037 0.000 0.284 460 T C 1.122 175.829 174.700 0.011 0.000 1.017 460 T CA -0.272 61.841 62.100 0.021 0.000 1.022 460 T CB 1.111 69.995 68.868 0.028 0.000 1.013 460 T HN 0.905 nan 8.240 nan 0.000 0.465 461 T N 1.378 115.932 114.554 0.001 0.000 3.134 461 T HA 0.229 4.557 4.350 -0.037 0.000 0.260 461 T C 0.852 175.554 174.700 0.003 0.000 1.027 461 T CA -0.273 61.826 62.100 -0.002 0.000 0.913 461 T CB 0.215 69.076 68.868 -0.012 0.000 1.046 461 T HN 0.490 nan 8.240 nan 0.000 0.553 462 Q N 0.729 120.534 119.800 0.007 0.000 2.220 462 Q HA 0.436 4.754 4.340 -0.037 0.000 0.205 462 Q C -0.013 175.998 176.000 0.018 0.000 0.865 462 Q CA -0.013 55.794 55.803 0.005 0.000 0.960 462 Q CB 0.505 29.239 28.738 -0.006 0.000 1.097 462 Q HN 0.625 nan 8.270 nan 0.000 0.493 463 I N 0.634 121.224 120.570 0.034 0.000 2.359 463 I HA 0.149 4.297 4.170 -0.037 0.000 0.294 463 I C 0.603 176.752 176.117 0.054 0.000 0.987 463 I CA -0.048 61.281 61.300 0.049 0.000 1.225 463 I CB 1.262 39.308 38.000 0.078 0.000 1.366 463 I HN 0.043 nan 8.210 nan 0.000 0.466 464 N N 2.296 121.018 118.700 0.037 0.000 2.360 464 N HA -0.033 4.685 4.740 -0.037 0.000 0.211 464 N C 0.179 175.698 175.510 0.016 0.000 1.147 464 N CA -0.121 52.946 53.050 0.028 0.000 0.866 464 N CB 0.507 39.001 38.487 0.013 0.000 1.206 464 N HN 0.684 nan 8.380 nan 0.000 0.478 465 D N 0.924 121.325 120.400 0.002 0.000 2.413 465 D HA 0.070 4.688 4.640 -0.037 0.000 0.237 465 D C -0.367 175.902 176.300 -0.051 0.000 1.171 465 D CA 0.165 54.152 54.000 -0.022 0.000 0.839 465 D CB -0.213 40.572 40.800 -0.025 0.000 0.950 465 D HN 0.251 nan 8.370 nan 0.000 0.499 466 I N 0.925 121.464 120.570 -0.051 0.000 2.307 466 I HA 0.149 4.297 4.170 -0.037 0.000 0.287 466 I C 1.203 177.231 176.117 -0.148 0.000 1.054 466 I CA -0.813 60.390 61.300 -0.162 0.000 1.218 466 I CB 1.326 39.153 38.000 -0.288 0.000 1.398 466 I HN -0.118 nan 8.210 nan 0.000 0.475 467 K N 2.631 122.940 120.400 -0.152 0.000 2.009 467 K HA -0.175 4.123 4.320 -0.037 0.000 0.210 467 K C 2.135 178.682 176.600 -0.088 0.000 1.049 467 K CA 1.981 58.209 56.287 -0.098 0.000 0.929 467 K CB -0.147 32.298 32.500 -0.092 0.000 0.714 467 K HN 0.734 nan 8.250 nan 0.000 0.440 468 S N 0.494 116.100 115.700 -0.156 0.000 2.465 468 S HA -0.106 4.342 4.470 -0.037 0.000 0.241 468 S C 1.575 176.248 174.600 0.121 0.000 1.000 468 S CA 0.909 59.065 58.200 -0.073 0.000 0.964 468 S CB -0.533 62.599 63.200 -0.113 0.000 0.763 468 S HN 0.285 nan 8.310 nan 0.000 0.512 469 F N 2.072 121.979 119.950 -0.072 0.000 2.727 469 F HA 0.193 4.699 4.527 -0.035 0.000 0.302 469 F C 2.334 178.076 175.800 -0.098 0.000 1.097 469 F CA -0.065 57.879 58.000 -0.093 0.000 1.330 469 F CB 0.030 39.008 39.000 -0.038 0.000 1.084 469 F HN 0.411 nan 8.300 nan 0.000 0.578 470 E N 1.068 121.318 120.200 0.083 0.000 2.153 470 E HA -0.235 4.093 4.350 -0.037 0.000 0.194 470 E C 1.222 177.816 176.600 -0.010 0.000 0.988 470 E CA 1.563 57.979 56.400 0.027 0.000 0.811 470 E CB -0.542 29.159 29.700 0.002 0.000 0.746 470 E HN 0.355 nan 8.360 nan 0.000 0.466 471 N N 0.907 119.582 118.700 -0.042 0.000 2.449 471 N HA -0.004 4.714 4.740 -0.037 0.000 0.191 471 N C -0.288 175.157 175.510 -0.109 0.000 1.161 471 N CA 0.334 53.341 53.050 -0.073 0.000 0.863 471 N CB 0.203 38.639 38.487 -0.085 0.000 0.980 471 N HN -0.048 nan 8.380 nan 0.000 0.458 472 K N 0.792 121.122 120.400 -0.116 0.000 2.156 472 K HA 0.359 4.657 4.320 -0.037 0.000 0.254 472 K C -0.420 176.123 176.600 -0.096 0.000 0.950 472 K CA -0.531 55.653 56.287 -0.172 0.000 0.849 472 K CB 2.228 34.542 32.500 -0.309 0.000 1.100 472 K HN 0.032 nan 8.250 nan 0.000 0.434 473 K N 0.027 120.385 120.400 -0.071 0.000 2.156 473 K HA 0.652 4.950 4.320 -0.037 0.000 0.254 473 K C -0.135 176.437 176.600 -0.047 0.000 0.950 473 K CA -0.129 56.131 56.287 -0.045 0.000 0.849 473 K CB 1.339 33.824 32.500 -0.026 0.000 1.100 473 K HN 0.760 nan 8.250 nan 0.000 0.434 474 G N 0.698 109.465 108.800 -0.055 0.000 2.316 474 G HA2 0.154 4.092 3.960 -0.037 0.000 0.349 474 G HA3 0.154 4.092 3.960 -0.037 0.000 0.349 474 G C -0.840 174.019 174.900 -0.068 0.000 1.274 474 G CA -0.644 44.415 45.100 -0.067 0.000 1.018 474 G HN 0.804 nan 8.290 nan 0.000 0.486 475 G N -1.320 107.436 108.800 -0.074 0.000 2.400 475 G HA2 0.707 4.645 3.960 -0.037 0.000 0.333 475 G HA3 0.707 4.645 3.960 -0.037 0.000 0.333 475 G C -0.495 174.371 174.900 -0.056 0.000 1.143 475 G CA -0.126 44.943 45.100 -0.052 0.000 0.914 475 G HN 1.270 nan 8.290 nan 0.000 0.480 476 V N 1.356 121.264 119.914 -0.010 0.000 2.481 476 V HA 0.534 4.632 4.120 -0.037 0.000 0.286 476 V C 0.254 176.382 176.094 0.058 0.000 1.042 476 V CA -0.359 61.962 62.300 0.035 0.000 0.928 476 V CB 1.302 33.195 31.823 0.116 0.000 0.986 476 V HN 0.807 nan 8.190 nan 0.000 0.462 477 S N 2.228 117.976 115.700 0.080 0.000 2.726 477 S HA 0.979 5.427 4.470 -0.037 0.000 0.308 477 S C 0.350 175.073 174.600 0.205 0.000 1.115 477 S CA 0.032 58.288 58.200 0.094 0.000 0.965 477 S CB 1.780 64.982 63.200 0.004 0.000 1.145 477 S HN 1.614 nan 8.310 nan 0.000 0.532 478 G N 0.592 109.535 108.800 0.237 0.000 2.472 478 G HA2 0.170 4.108 3.960 -0.037 0.000 0.205 478 G HA3 0.170 4.108 3.960 -0.037 0.000 0.205 478 G C 0.727 175.854 174.900 0.379 0.000 1.270 478 G CA 0.074 45.417 45.100 0.405 0.000 0.974 478 G HN 1.246 nan 8.290 nan 0.000 0.542 479 A N -0.570 122.463 122.820 0.355 0.000 1.940 479 A HA 0.002 4.300 4.320 -0.037 0.000 0.219 479 A C 2.216 179.863 177.584 0.105 0.000 1.176 479 A CA 2.491 54.634 52.037 0.176 0.000 0.631 479 A CB -0.436 18.494 19.000 -0.117 0.000 0.814 479 A HN 0.597 nan 8.150 nan 0.000 0.446 480 K N -0.973 119.480 120.400 0.089 0.000 2.283 480 K HA -0.042 4.256 4.320 -0.037 0.000 0.202 480 K C 1.600 178.252 176.600 0.086 0.000 1.048 480 K CA 0.889 57.217 56.287 0.068 0.000 0.948 480 K CB -0.253 32.286 32.500 0.066 0.000 0.742 480 K HN 0.481 nan 8.250 nan 0.000 0.458 481 L N 1.377 122.669 121.223 0.116 0.000 2.446 481 L HA 0.016 4.334 4.340 -0.037 0.000 0.219 481 L C 2.112 179.045 176.870 0.105 0.000 1.116 481 L CA 1.286 56.190 54.840 0.106 0.000 0.844 481 L CB -0.228 41.898 42.059 0.112 0.000 0.970 481 L HN -0.049 nan 8.230 nan 0.000 0.457 482 K N -0.118 120.353 120.400 0.118 0.000 1.987 482 K HA -0.228 4.070 4.320 -0.037 0.000 0.216 482 K C 1.572 178.224 176.600 0.087 0.000 1.051 482 K CA 2.199 58.555 56.287 0.114 0.000 0.942 482 K CB -0.203 32.377 32.500 0.133 0.000 0.722 482 K HN 0.343 nan 8.250 nan 0.000 0.444 483 D N 0.650 121.091 120.400 0.070 0.000 2.144 483 D HA -0.154 4.464 4.640 -0.037 0.000 0.199 483 D C 2.031 178.369 176.300 0.063 0.000 0.984 483 D CA 1.117 55.151 54.000 0.055 0.000 0.834 483 D CB -0.226 40.597 40.800 0.039 0.000 0.955 483 D HN 0.327 nan 8.370 nan 0.000 0.465 484 I N 1.336 121.946 120.570 0.067 0.000 2.163 484 I HA -0.290 3.858 4.170 -0.037 0.000 0.243 484 I C 2.505 178.696 176.117 0.124 0.000 1.085 484 I CA 1.423 62.767 61.300 0.072 0.000 1.347 484 I CB -0.234 37.799 38.000 0.055 0.000 1.044 484 I HN 0.013 nan 8.210 nan 0.000 0.408 485 S N -0.705 115.077 115.700 0.137 0.000 2.387 485 S HA -0.112 4.336 4.470 -0.037 0.000 0.226 485 S C 1.958 176.643 174.600 0.142 0.000 1.026 485 S CA 1.351 59.661 58.200 0.183 0.000 0.972 485 S CB -0.798 62.485 63.200 0.140 0.000 0.814 485 S HN 0.344 nan 8.310 nan 0.000 0.477 486 T N 2.781 117.391 114.554 0.093 0.000 2.708 486 T HA -0.090 4.238 4.350 -0.037 0.000 0.266 486 T C 1.795 176.536 174.700 0.068 0.000 1.037 486 T CA 1.687 63.820 62.100 0.056 0.000 1.146 486 T CB -0.362 68.530 68.868 0.041 0.000 0.865 486 T HN 0.594 nan 8.240 nan 0.000 0.435 487 K N 0.529 120.982 120.400 0.088 0.000 2.063 487 K HA -0.104 4.194 4.320 -0.037 0.000 0.208 487 K C 2.139 178.841 176.600 0.171 0.000 1.048 487 K CA 1.289 57.632 56.287 0.093 0.000 0.928 487 K CB -0.446 32.098 32.500 0.073 0.000 0.713 487 K HN 0.456 nan 8.250 nan 0.000 0.442 488 F N 1.359 121.314 119.950 0.009 0.000 2.171 488 F HA -0.192 4.312 4.527 -0.038 0.000 0.300 488 F C 1.974 177.776 175.800 0.003 0.000 1.090 488 F CA 0.744 58.753 58.000 0.015 0.000 1.293 488 F CB 0.049 39.066 39.000 0.027 0.000 1.013 488 F HN -0.016 nan 8.300 nan 0.000 0.486 489 I N -0.438 120.139 120.570 0.011 0.000 2.163 489 I HA -0.391 3.757 4.170 -0.037 0.000 0.243 489 I C 2.643 178.748 176.117 -0.020 0.000 1.085 489 I CA 1.202 62.435 61.300 -0.113 0.000 1.347 489 I CB -0.755 37.182 38.000 -0.105 0.000 1.044 489 I HN 0.291 nan 8.210 nan 0.000 0.408 490 C N 0.923 120.262 119.300 0.066 0.000 2.393 490 C HA -0.201 4.237 4.460 -0.037 0.000 0.276 490 C C 2.716 177.779 174.990 0.121 0.000 1.215 490 C CA 1.311 60.442 59.018 0.189 0.000 1.743 490 C CB -1.109 26.687 27.740 0.093 0.000 2.044 490 C HN 0.508 nan 8.230 nan 0.000 0.464 491 E N -0.175 120.008 120.200 -0.029 0.000 2.038 491 E HA -0.229 4.099 4.350 -0.037 0.000 0.195 491 E C 2.201 178.495 176.600 -0.510 0.000 1.000 491 E CA 1.301 57.480 56.400 -0.367 0.000 0.803 491 E CB -0.222 29.370 29.700 -0.179 0.000 0.750 491 E HN 0.511 nan 8.360 nan 0.000 0.448 492 M N -0.335 119.180 119.600 -0.141 0.000 2.296 492 M HA -0.114 4.344 4.480 -0.037 0.000 0.265 492 M C 2.096 178.389 176.300 -0.011 0.000 1.064 492 M CA 1.163 56.440 55.300 -0.038 0.000 1.109 492 M CB -0.723 31.809 32.600 -0.113 0.000 1.396 492 M HN 0.175 nan 8.290 nan 0.000 0.430 493 Y N 2.151 122.341 120.300 -0.183 0.000 2.145 493 Y HA -0.218 4.310 4.550 -0.037 0.000 0.286 493 Y C 2.137 177.912 175.900 -0.209 0.000 1.145 493 Y CA 1.576 59.551 58.100 -0.207 0.000 1.148 493 Y CB -0.499 37.801 38.460 -0.268 0.000 0.981 493 Y HN 0.284 nan 8.280 nan 0.000 0.507 494 N N -0.648 117.935 118.700 -0.195 0.000 2.058 494 N HA -0.229 4.489 4.740 -0.037 0.000 0.191 494 N C 1.955 177.432 175.510 -0.054 0.000 1.037 494 N CA 2.054 54.982 53.050 -0.204 0.000 0.848 494 N CB -1.107 37.287 38.487 -0.155 0.000 1.021 494 N HN 0.541 nan 8.380 nan 0.000 0.422 495 Y N 0.613 120.908 120.300 -0.009 0.000 2.333 495 Y HA -0.117 4.411 4.550 -0.037 0.000 0.290 495 Y C 2.051 177.933 175.900 -0.030 0.000 1.144 495 Y CA 1.026 59.124 58.100 -0.002 0.000 1.228 495 Y CB -0.182 38.300 38.460 0.038 0.000 0.985 495 Y HN 0.194 nan 8.280 nan 0.000 0.542 496 T N -3.513 111.090 114.554 0.083 0.000 3.122 496 T HA 0.069 4.397 4.350 -0.037 0.000 0.250 496 T C 0.267 174.928 174.700 -0.066 0.000 1.067 496 T CA -0.077 62.031 62.100 0.013 0.000 0.966 496 T CB -0.334 68.537 68.868 0.006 0.000 1.002 496 T HN 0.308 nan 8.240 nan 0.000 0.542 497 N N 2.512 121.143 118.700 -0.114 0.000 2.735 497 N HA -0.180 4.538 4.740 -0.037 0.000 0.248 497 N C 0.004 175.350 175.510 -0.273 0.000 1.083 497 N CA 1.140 54.087 53.050 -0.172 0.000 0.703 497 N CB -1.493 36.938 38.487 -0.092 0.000 1.005 497 N HN 0.719 nan 8.380 nan 0.000 0.550 498 K N -1.934 118.190 120.400 -0.460 0.000 3.274 498 K HA -0.273 4.025 4.320 -0.037 0.000 0.300 498 K C 0.866 177.345 176.600 -0.203 0.000 1.230 498 K CA 1.355 57.284 56.287 -0.596 0.000 0.884 498 K CB -0.791 31.274 32.500 -0.725 0.000 1.242 498 K HN 0.376 nan 8.250 nan 0.000 0.467 499 Q N 0.024 119.746 119.800 -0.130 0.000 2.354 499 Q HA 0.098 4.416 4.340 -0.037 0.000 0.203 499 Q C 0.651 176.626 176.000 -0.041 0.000 0.933 499 Q CA 0.666 56.428 55.803 -0.069 0.000 0.901 499 Q CB 0.510 29.215 28.738 -0.055 0.000 1.007 499 Q HN 0.348 nan 8.270 nan 0.000 0.495 500 I N 2.959 123.510 120.570 -0.032 0.000 2.339 500 I HA 0.298 4.446 4.170 -0.037 0.000 0.290 500 I C -2.325 173.760 176.117 -0.052 0.000 0.994 500 I CA -2.886 58.392 61.300 -0.038 0.000 1.191 500 I CB 0.900 38.879 38.000 -0.034 0.000 1.343 500 I HN -0.220 nan 8.210 nan 0.000 0.458 501 P HA 0.314 nan 4.420 nan 0.000 0.271 501 P C -0.437 176.701 177.300 -0.269 0.000 1.216 501 P CA -0.009 62.987 63.100 -0.173 0.000 0.771 501 P CB 0.716 32.292 31.700 -0.207 0.000 0.864 502 I N 3.603 124.008 120.570 -0.275 0.000 2.377 502 I HA 0.307 4.455 4.170 -0.037 0.000 0.293 502 I C -0.012 175.892 176.117 -0.355 0.000 0.987 502 I CA -0.797 60.319 61.300 -0.306 0.000 1.185 502 I CB 1.197 39.039 38.000 -0.262 0.000 1.341 502 I HN 0.127 nan 8.210 nan 0.000 0.455 503 I N 5.849 126.199 120.570 -0.366 0.000 2.321 503 I HA 0.425 4.573 4.170 -0.037 0.000 0.291 503 I C 0.466 176.476 176.117 -0.178 0.000 0.998 503 I CA 0.024 61.147 61.300 -0.295 0.000 1.227 503 I CB 1.457 39.281 38.000 -0.294 0.000 1.368 503 I HN 0.563 nan 8.210 nan 0.000 0.466 504 A N 4.479 127.216 122.820 -0.138 0.000 2.327 504 A HA 0.824 5.122 4.320 -0.037 0.000 0.283 504 A C 0.036 177.610 177.584 -0.016 0.000 1.127 504 A CA -0.213 51.774 52.037 -0.083 0.000 0.810 504 A CB 0.847 19.797 19.000 -0.084 0.000 1.066 504 A HN 0.616 nan 8.150 nan 0.000 0.492 505 S N 0.472 116.176 115.700 0.006 0.000 2.582 505 S HA 0.625 5.073 4.470 -0.037 0.000 0.287 505 S C -0.162 174.472 174.600 0.057 0.000 1.146 505 S CA 0.193 58.417 58.200 0.040 0.000 0.941 505 S CB 0.635 63.869 63.200 0.057 0.000 1.115 505 S HN 1.971 nan 8.310 nan 0.000 0.458 506 G N 1.566 110.407 108.800 0.068 0.000 2.933 506 G HA2 0.620 4.558 3.960 -0.037 0.000 0.203 506 G HA3 0.620 4.558 3.960 -0.037 0.000 0.203 506 G C 0.654 175.600 174.900 0.077 0.000 1.170 506 G CA 0.139 45.272 45.100 0.054 0.000 0.880 506 G HN 1.947 nan 8.290 nan 0.000 0.573 507 G N -0.584 108.264 108.800 0.080 0.000 2.160 507 G HA2 -0.214 3.724 3.960 -0.037 0.000 0.251 507 G HA3 -0.214 3.724 3.960 -0.037 0.000 0.251 507 G C 0.153 175.159 174.900 0.176 0.000 1.008 507 G CA 0.479 45.698 45.100 0.199 0.000 0.724 507 G HN 0.807 nan 8.290 nan 0.000 0.514 508 I N -0.049 120.493 120.570 -0.047 0.000 2.297 508 I HA 0.500 4.648 4.170 -0.037 0.000 0.291 508 I C 0.922 176.920 176.117 -0.198 0.000 1.033 508 I CA -0.648 60.649 61.300 -0.005 0.000 1.253 508 I CB 0.594 38.620 38.000 0.043 0.000 1.396 508 I HN 0.007 nan 8.210 nan 0.000 0.476 509 F N 2.385 122.369 119.950 0.058 0.000 2.640 509 F HA 0.108 4.614 4.527 -0.036 0.000 0.285 509 F C 1.314 177.112 175.800 -0.005 0.000 1.031 509 F CA -0.163 57.859 58.000 0.037 0.000 1.240 509 F CB 0.268 39.293 39.000 0.042 0.000 1.011 509 F HN 0.435 nan 8.300 nan 0.000 0.656 510 S N -0.568 115.245 115.700 0.189 0.000 2.689 510 S HA 0.594 5.042 4.470 -0.037 0.000 0.306 510 S C 1.177 175.819 174.600 0.070 0.000 1.104 510 S CA -0.137 58.120 58.200 0.095 0.000 0.973 510 S CB 1.252 64.507 63.200 0.092 0.000 1.121 510 S HN 0.187 nan 8.310 nan 0.000 0.523 511 G N 0.301 109.129 108.800 0.048 0.000 2.442 511 G HA2 -0.166 3.772 3.960 -0.037 0.000 0.219 511 G HA3 -0.166 3.772 3.960 -0.037 0.000 0.219 511 G C 1.148 176.114 174.900 0.109 0.000 1.141 511 G CA 1.013 46.167 45.100 0.091 0.000 0.763 511 G HN 0.631 nan 8.290 nan 0.000 0.554 512 L N 1.068 122.344 121.223 0.087 0.000 2.017 512 L HA -0.019 4.299 4.340 -0.037 0.000 0.208 512 L C 2.185 179.105 176.870 0.084 0.000 1.073 512 L CA 2.122 57.011 54.840 0.081 0.000 0.745 512 L CB -0.633 41.466 42.059 0.067 0.000 0.894 512 L HN 0.101 nan 8.230 nan 0.000 0.432 513 D N 0.003 120.462 120.400 0.099 0.000 2.116 513 D HA -0.229 4.389 4.640 -0.037 0.000 0.193 513 D C 2.175 178.538 176.300 0.105 0.000 0.998 513 D CA 1.718 55.783 54.000 0.110 0.000 0.836 513 D CB -0.300 40.591 40.800 0.151 0.000 0.951 513 D HN 0.508 nan 8.370 nan 0.000 0.449 514 A N 0.649 123.554 122.820 0.143 0.000 1.877 514 A HA -0.145 4.153 4.320 -0.037 0.000 0.216 514 A C 2.181 179.802 177.584 0.061 0.000 1.186 514 A CA 1.083 53.221 52.037 0.167 0.000 0.620 514 A CB -0.773 18.450 19.000 0.372 0.000 0.822 514 A HN 0.235 nan 8.150 nan 0.000 0.443 515 L N 0.243 121.501 121.223 0.058 0.000 2.083 515 L HA -0.151 4.167 4.340 -0.037 0.000 0.209 515 L C 2.188 179.052 176.870 -0.011 0.000 1.083 515 L CA 2.308 57.150 54.840 0.003 0.000 0.752 515 L CB -0.728 41.352 42.059 0.035 0.000 0.899 515 L HN 0.541 nan 8.230 nan 0.000 0.433 516 E N -0.690 119.521 120.200 0.018 0.000 2.058 516 E HA -0.240 4.088 4.350 -0.037 0.000 0.194 516 E C 2.048 178.636 176.600 -0.019 0.000 0.997 516 E CA 1.336 57.741 56.400 0.008 0.000 0.801 516 E CB -0.118 29.599 29.700 0.027 0.000 0.746 516 E HN 0.381 nan 8.360 nan 0.000 0.450 517 K N 0.532 120.921 120.400 -0.018 0.000 2.063 517 K HA -0.141 4.157 4.320 -0.037 0.000 0.208 517 K C 2.184 178.714 176.600 -0.116 0.000 1.048 517 K CA 1.007 57.262 56.287 -0.054 0.000 0.928 517 K CB -0.355 32.123 32.500 -0.037 0.000 0.713 517 K HN 0.218 nan 8.250 nan 0.000 0.442 518 I N 1.246 121.742 120.570 -0.124 0.000 2.202 518 I HA -0.223 3.925 4.170 -0.037 0.000 0.242 518 I C 2.117 178.122 176.117 -0.186 0.000 1.091 518 I CA 1.243 62.433 61.300 -0.183 0.000 1.368 518 I CB -0.157 37.727 38.000 -0.193 0.000 1.058 518 I HN 0.185 nan 8.210 nan 0.000 0.410 519 E N 0.601 120.726 120.200 -0.125 0.000 2.268 519 E HA -0.152 4.176 4.350 -0.037 0.000 0.195 519 E C 2.116 178.694 176.600 -0.038 0.000 0.995 519 E CA 0.935 57.294 56.400 -0.069 0.000 0.836 519 E CB -0.098 29.596 29.700 -0.010 0.000 0.763 519 E HN 0.506 nan 8.360 nan 0.000 0.491 520 A N 0.054 122.830 122.820 -0.073 0.000 2.167 520 A HA 0.177 4.475 4.320 -0.037 0.000 0.214 520 A C 1.714 179.167 177.584 -0.218 0.000 1.151 520 A CA 1.064 53.086 52.037 -0.026 0.000 0.735 520 A CB 0.085 19.064 19.000 -0.035 0.000 0.802 520 A HN 0.344 nan 8.150 nan 0.000 0.467 521 G N -2.856 105.654 108.800 -0.483 0.000 2.234 521 G HA2 0.287 4.225 3.960 -0.037 0.000 0.153 521 G HA3 0.287 4.225 3.960 -0.037 0.000 0.153 521 G C 0.181 174.681 174.900 -0.667 0.000 1.013 521 G CA -0.009 44.441 45.100 -1.084 0.000 0.712 521 G HN 1.279 nan 8.290 nan 0.000 0.491 522 A N 0.389 122.968 122.820 -0.401 0.000 2.331 522 A HA 0.806 5.104 4.320 -0.037 0.000 0.283 522 A C 1.299 178.702 177.584 -0.302 0.000 1.142 522 A CA 0.841 52.688 52.037 -0.316 0.000 0.812 522 A CB 0.990 19.844 19.000 -0.243 0.000 1.074 522 A HN 0.685 nan 8.150 nan 0.000 0.497 523 S N 0.168 115.682 115.700 -0.309 0.000 2.458 523 S HA 0.205 4.653 4.470 -0.037 0.000 0.223 523 S C 0.492 174.870 174.600 -0.369 0.000 1.019 523 S CA 0.761 58.780 58.200 -0.302 0.000 0.937 523 S CB -0.032 62.998 63.200 -0.283 0.000 0.788 523 S HN 0.653 nan 8.310 nan 0.000 0.511 524 V N -0.120 119.548 119.914 -0.411 0.000 3.159 524 V HA 0.503 4.601 4.120 -0.037 0.000 0.308 524 V C -0.906 175.024 176.094 -0.273 0.000 1.190 524 V CA -1.201 60.822 62.300 -0.462 0.000 1.037 524 V CB 1.654 32.981 31.823 -0.825 0.000 1.060 524 V HN 0.175 nan 8.190 nan 0.000 0.437 525 C N 1.207 120.396 119.300 -0.185 0.000 2.563 525 C HA 0.700 5.138 4.460 -0.037 0.000 0.314 525 C C -0.294 174.764 174.990 0.113 0.000 1.199 525 C CA -0.569 58.435 59.018 -0.024 0.000 1.564 525 C CB 1.517 29.268 27.740 0.019 0.000 2.173 525 C HN 0.947 nan 8.230 nan 0.000 0.485 526 Q N 1.797 121.645 119.800 0.080 0.000 2.337 526 Q HA 0.706 5.024 4.340 -0.037 0.000 0.266 526 Q C -1.218 174.787 176.000 0.008 0.000 1.023 526 Q CA -0.331 55.470 55.803 -0.003 0.000 0.829 526 Q CB 1.827 30.559 28.738 -0.009 0.000 1.306 526 Q HN 0.593 nan 8.270 nan 0.000 0.449 527 L N 2.109 123.290 121.223 -0.069 0.000 2.325 527 L HA 0.437 4.755 4.340 -0.037 0.000 0.278 527 L C -0.387 176.412 176.870 -0.119 0.000 1.023 527 L CA -0.334 54.458 54.840 -0.081 0.000 0.811 527 L CB 1.075 43.116 42.059 -0.031 0.000 1.249 527 L HN 0.835 nan 8.230 nan 0.000 0.431 528 Y N 0.387 120.602 120.300 -0.141 0.000 3.280 528 Y HA -0.058 4.469 4.550 -0.038 0.000 0.195 528 Y C 2.246 178.166 175.900 0.034 0.000 0.916 528 Y CA 0.388 58.470 58.100 -0.030 0.000 1.655 528 Y CB 0.711 39.200 38.460 0.048 0.000 1.472 528 Y HN 0.564 nan 8.280 nan 0.000 0.384 529 S N -0.027 115.867 115.700 0.324 0.000 2.382 529 S HA -0.266 4.182 4.470 -0.037 0.000 0.228 529 S C 1.901 176.653 174.600 0.254 0.000 1.027 529 S CA 1.307 59.696 58.200 0.315 0.000 0.991 529 S CB -0.819 62.600 63.200 0.365 0.000 0.823 529 S HN 0.712 nan 8.310 nan 0.000 0.469 530 C N 1.635 120.827 119.300 -0.180 0.000 2.403 530 C HA -0.091 4.347 4.460 -0.037 0.000 0.277 530 C C 2.388 177.467 174.990 0.149 0.000 1.248 530 C CA 0.808 59.770 59.018 -0.092 0.000 1.762 530 C CB -1.576 25.986 27.740 -0.297 0.000 2.014 530 C HN 0.566 nan 8.230 nan 0.000 0.486 531 L N -0.062 121.215 121.223 0.091 0.000 2.141 531 L HA -0.078 4.240 4.340 -0.037 0.000 0.209 531 L C 2.578 179.509 176.870 0.100 0.000 1.094 531 L CA 1.042 55.939 54.840 0.094 0.000 0.763 531 L CB -0.389 41.679 42.059 0.014 0.000 0.908 531 L HN 0.238 nan 8.230 nan 0.000 0.437 532 V N -0.943 119.028 119.914 0.094 0.000 2.358 532 V HA -0.248 3.850 4.120 -0.037 0.000 0.246 532 V C 1.983 177.945 176.094 -0.220 0.000 1.047 532 V CA 1.927 64.155 62.300 -0.120 0.000 1.035 532 V CB -0.407 31.240 31.823 -0.293 0.000 0.658 532 V HN 0.283 nan 8.190 nan 0.000 0.452 533 F N -0.144 119.936 119.950 0.217 0.000 2.446 533 F HA 0.105 4.610 4.527 -0.037 0.000 0.292 533 F C 2.060 177.952 175.800 0.152 0.000 1.096 533 F CA 0.644 58.758 58.000 0.191 0.000 1.438 533 F CB -0.146 39.007 39.000 0.254 0.000 1.107 533 F HN 0.175 nan 8.300 nan 0.000 0.546 534 N N -0.578 118.322 118.700 0.334 0.000 2.322 534 N HA 0.249 4.967 4.740 -0.037 0.000 0.181 534 N C 1.078 176.674 175.510 0.144 0.000 1.088 534 N CA 0.925 54.110 53.050 0.225 0.000 0.885 534 N CB 0.310 38.940 38.487 0.238 0.000 1.013 534 N HN 0.277 nan 8.380 nan 0.000 0.472 535 G N 1.365 110.229 108.800 0.106 0.000 2.553 535 G HA2 -0.294 3.644 3.960 -0.037 0.000 0.242 535 G HA3 -0.294 3.644 3.960 -0.037 0.000 0.242 535 G C 0.763 175.719 174.900 0.094 0.000 1.277 535 G CA 0.196 45.328 45.100 0.053 0.000 0.910 535 G HN 0.006 nan 8.290 nan 0.000 0.576 536 M N 1.138 120.820 119.600 0.138 0.000 2.358 536 M HA -0.022 4.436 4.480 -0.037 0.000 0.264 536 M C 2.341 178.870 176.300 0.381 0.000 1.064 536 M CA 2.365 57.808 55.300 0.238 0.000 1.093 536 M CB -1.087 31.666 32.600 0.254 0.000 1.401 536 M HN 0.736 nan 8.290 nan 0.000 0.440 537 K N -1.071 119.483 120.400 0.258 0.000 2.404 537 K HA 0.179 4.477 4.320 -0.037 0.000 0.194 537 K C 1.543 178.123 176.600 -0.034 0.000 1.023 537 K CA 0.334 56.657 56.287 0.059 0.000 1.094 537 K CB -0.048 32.473 32.500 0.036 0.000 0.841 537 K HN -0.053 nan 8.250 nan 0.000 0.523 538 S N 1.838 117.540 115.700 0.004 0.000 2.359 538 S HA -0.220 4.228 4.470 -0.037 0.000 0.223 538 S C 2.166 176.617 174.600 -0.247 0.000 1.039 538 S CA 1.742 59.908 58.200 -0.056 0.000 1.042 538 S CB -0.297 62.930 63.200 0.044 0.000 0.915 538 S HN 0.614 nan 8.310 nan 0.000 0.439 539 A N 0.817 123.383 122.820 -0.423 0.000 1.897 539 A HA 0.031 4.329 4.320 -0.037 0.000 0.215 539 A C 2.355 179.686 177.584 -0.421 0.000 1.181 539 A CA 1.267 52.890 52.037 -0.691 0.000 0.620 539 A CB -0.840 17.388 19.000 -1.287 0.000 0.821 539 A HN 0.329 nan 8.150 nan 0.000 0.443 540 V N 0.199 119.929 119.914 -0.306 0.000 2.287 540 V HA -0.350 3.748 4.120 -0.037 0.000 0.248 540 V C 2.747 178.707 176.094 -0.223 0.000 1.053 540 V CA 2.465 64.614 62.300 -0.252 0.000 1.027 540 V CB -0.901 30.728 31.823 -0.324 0.000 0.646 540 V HN 0.766 nan 8.190 nan 0.000 0.447 541 Q N -0.516 119.164 119.800 -0.199 0.000 2.046 541 Q HA -0.184 4.134 4.340 -0.037 0.000 0.200 541 Q C 2.307 178.198 176.000 -0.181 0.000 0.975 541 Q CA 2.024 57.740 55.803 -0.144 0.000 0.836 541 Q CB -0.165 28.526 28.738 -0.078 0.000 0.896 541 Q HN 0.662 nan 8.270 nan 0.000 0.428 542 I N 0.390 120.794 120.570 -0.275 0.000 2.394 542 I HA -0.270 3.878 4.170 -0.037 0.000 0.251 542 I C 1.914 177.855 176.117 -0.293 0.000 1.136 542 I CA 1.107 62.187 61.300 -0.367 0.000 1.425 542 I CB 0.068 37.667 38.000 -0.667 0.000 1.079 542 I HN 0.185 nan 8.210 nan 0.000 0.425 543 K N 0.167 120.426 120.400 -0.235 0.000 2.025 543 K HA -0.137 4.161 4.320 -0.037 0.000 0.207 543 K C 2.212 178.831 176.600 0.032 0.000 1.049 543 K CA 1.186 57.494 56.287 0.035 0.000 0.933 543 K CB -0.108 32.414 32.500 0.036 0.000 0.714 543 K HN 0.283 nan 8.250 nan 0.000 0.438 544 R N 1.139 121.599 120.500 -0.068 0.000 2.080 544 R HA -0.166 4.152 4.340 -0.037 0.000 0.236 544 R C 2.255 178.445 176.300 -0.183 0.000 1.137 544 R CA 1.763 57.789 56.100 -0.123 0.000 0.943 544 R CB -0.277 29.886 30.300 -0.228 0.000 0.846 544 R HN 0.288 nan 8.270 nan 0.000 0.431 545 E N 0.488 120.591 120.200 -0.161 0.000 2.097 545 E HA -0.247 4.081 4.350 -0.037 0.000 0.196 545 E C 1.986 178.615 176.600 0.049 0.000 1.000 545 E CA 1.369 57.716 56.400 -0.089 0.000 0.804 545 E CB -0.162 29.506 29.700 -0.052 0.000 0.740 545 E HN 0.134 nan 8.360 nan 0.000 0.454 546 L N 1.443 122.726 121.223 0.101 0.000 2.072 546 L HA -0.120 4.198 4.340 -0.037 0.000 0.205 546 L C 1.639 178.613 176.870 0.174 0.000 1.079 546 L CA 1.545 56.484 54.840 0.164 0.000 0.752 546 L CB -0.350 41.861 42.059 0.254 0.000 0.906 546 L HN -0.008 nan 8.230 nan 0.000 0.436 547 N N -0.446 118.368 118.700 0.190 0.000 2.061 547 N HA -0.226 4.492 4.740 -0.037 0.000 0.193 547 N C 1.855 177.521 175.510 0.260 0.000 1.030 547 N CA 1.960 55.138 53.050 0.213 0.000 0.856 547 N CB -0.565 38.056 38.487 0.223 0.000 1.023 547 N HN 0.608 nan 8.380 nan 0.000 0.424 548 H N -0.498 118.618 119.070 0.077 0.000 2.357 548 H HA -0.052 4.482 4.556 -0.037 0.000 0.301 548 H C 1.835 177.254 175.328 0.152 0.000 1.082 548 H CA 0.649 56.751 56.048 0.090 0.000 1.342 548 H CB 0.038 29.832 29.762 0.054 0.000 1.389 548 H HN 0.062 nan 8.280 nan 0.000 0.511 549 L N 0.868 122.248 121.223 0.261 0.000 2.109 549 L HA -0.104 4.214 4.340 -0.037 0.000 0.207 549 L C 2.264 179.259 176.870 0.208 0.000 1.086 549 L CA 1.039 55.998 54.840 0.199 0.000 0.760 549 L CB -0.412 41.739 42.059 0.154 0.000 0.910 549 L HN 0.184 nan 8.230 nan 0.000 0.437 550 L N -2.231 119.118 121.223 0.211 0.000 2.093 550 L HA -0.251 4.067 4.340 -0.037 0.000 0.208 550 L C 2.389 179.400 176.870 0.235 0.000 1.085 550 L CA 1.272 56.252 54.840 0.233 0.000 0.755 550 L CB -0.577 41.574 42.059 0.154 0.000 0.904 550 L HN 0.331 nan 8.230 nan 0.000 0.435 551 Y N 1.084 121.424 120.300 0.066 0.000 2.133 551 Y HA -0.248 4.280 4.550 -0.037 0.000 0.287 551 Y C 2.326 178.231 175.900 0.008 0.000 1.134 551 Y CA 1.488 59.589 58.100 0.001 0.000 1.133 551 Y CB -0.134 38.294 38.460 -0.054 0.000 0.987 551 Y HN 0.135 nan 8.280 nan 0.000 0.502 552 Q N 0.190 120.056 119.800 0.110 0.000 2.491 552 Q HA 0.005 4.323 4.340 -0.037 0.000 0.214 552 Q C 0.654 176.634 176.000 -0.033 0.000 0.970 552 Q CA 0.304 56.115 55.803 0.013 0.000 0.960 552 Q CB 0.160 28.973 28.738 0.125 0.000 0.996 552 Q HN 0.276 nan 8.270 nan 0.000 0.524 553 R N -1.531 118.944 120.500 -0.041 0.000 2.572 553 R HA 0.199 4.517 4.340 -0.037 0.000 0.370 553 R C 0.758 176.876 176.300 -0.304 0.000 1.005 553 R CA 0.538 56.579 56.100 -0.098 0.000 1.146 553 R CB 1.110 31.451 30.300 0.069 0.000 1.390 553 R HN 0.309 nan 8.270 nan 0.000 0.553 554 G N 0.894 109.538 108.800 -0.261 0.000 2.205 554 G HA2 -0.347 3.591 3.960 -0.037 0.000 0.261 554 G HA3 -0.347 3.591 3.960 -0.037 0.000 0.261 554 G C 0.015 174.792 174.900 -0.205 0.000 0.980 554 G CA 0.158 45.091 45.100 -0.278 0.000 0.632 554 G HN 0.365 nan 8.290 nan 0.000 0.533 555 Y N -0.018 120.262 120.300 -0.033 0.000 2.632 555 Y HA 0.294 4.822 4.550 -0.036 0.000 0.329 555 Y C 1.581 177.498 175.900 0.029 0.000 1.174 555 Y CA 0.247 58.358 58.100 0.018 0.000 1.469 555 Y CB 0.345 38.817 38.460 0.021 0.000 1.242 555 Y HN 0.262 nan 8.280 nan 0.000 0.540 556 Y N 3.298 123.666 120.300 0.114 0.000 2.263 556 Y HA -0.103 4.425 4.550 -0.037 0.000 0.292 556 Y C 0.273 176.220 175.900 0.080 0.000 1.130 556 Y CA 1.077 59.195 58.100 0.030 0.000 1.179 556 Y CB 0.279 38.763 38.460 0.040 0.000 0.998 556 Y HN 0.766 nan 8.280 nan 0.000 0.532 557 N N -1.353 117.406 118.700 0.098 0.000 2.972 557 N HA 0.070 4.788 4.740 -0.037 0.000 0.262 557 N C -0.054 175.486 175.510 0.050 0.000 1.478 557 N CA -0.250 52.827 53.050 0.046 0.000 0.841 557 N CB 0.507 39.035 38.487 0.068 0.000 1.512 557 N HN 0.247 nan 8.380 nan 0.000 0.548 558 L N 0.420 121.642 121.223 -0.002 0.000 2.056 558 L HA 0.029 4.347 4.340 -0.037 0.000 0.207 558 L C 1.778 178.580 176.870 -0.114 0.000 1.078 558 L CA 1.522 56.307 54.840 -0.092 0.000 0.749 558 L CB -0.272 41.730 42.059 -0.096 0.000 0.901 558 L HN 0.588 nan 8.230 nan 0.000 0.433 559 K N -0.279 120.095 120.400 -0.043 0.000 2.211 559 K HA -0.270 4.028 4.320 -0.037 0.000 0.204 559 K C 1.935 178.528 176.600 -0.012 0.000 1.047 559 K CA 1.695 57.963 56.287 -0.032 0.000 0.935 559 K CB -0.213 32.292 32.500 0.008 0.000 0.728 559 K HN 0.472 nan 8.250 nan 0.000 0.452 560 E N 0.790 121.013 120.200 0.039 0.000 2.153 560 E HA -0.165 4.163 4.350 -0.037 0.000 0.194 560 E C 1.689 178.303 176.600 0.024 0.000 0.988 560 E CA 0.946 57.411 56.400 0.110 0.000 0.811 560 E CB 0.045 29.908 29.700 0.272 0.000 0.746 560 E HN 0.363 nan 8.360 nan 0.000 0.466 561 A N 0.483 123.130 122.820 -0.289 0.000 2.132 561 A HA 0.123 4.421 4.320 -0.037 0.000 0.213 561 A C 0.967 178.401 177.584 -0.249 0.000 1.154 561 A CA -0.188 51.501 52.037 -0.580 0.000 0.753 561 A CB -0.151 18.177 19.000 -1.119 0.000 0.826 561 A HN 0.179 nan 8.150 nan 0.000 0.469 562 I N 0.684 121.150 120.570 -0.173 0.000 2.664 562 I HA 0.213 4.361 4.170 -0.037 0.000 0.284 562 I C 1.554 177.614 176.117 -0.095 0.000 1.154 562 I CA 1.152 62.353 61.300 -0.164 0.000 1.402 562 I CB -0.097 37.813 38.000 -0.149 0.000 1.395 562 I HN 0.434 nan 8.210 nan 0.000 0.545 563 G N 5.050 113.748 108.800 -0.170 0.000 2.162 563 G HA2 -0.362 3.576 3.960 -0.037 0.000 0.260 563 G HA3 -0.362 3.576 3.960 -0.037 0.000 0.260 563 G C 1.229 176.259 174.900 0.217 0.000 0.976 563 G CA 0.581 45.669 45.100 -0.022 0.000 0.655 563 G HN 0.683 nan 8.290 nan 0.000 0.533 564 R N 0.999 121.577 120.500 0.129 0.000 2.189 564 R HA 0.082 4.400 4.340 -0.037 0.000 0.223 564 R C 2.209 178.607 176.300 0.165 0.000 1.092 564 R CA 1.978 58.178 56.100 0.166 0.000 0.989 564 R CB -0.354 30.068 30.300 0.203 0.000 0.876 564 R HN 0.374 nan 8.270 nan 0.000 0.457 565 K N -0.536 119.948 120.400 0.140 0.000 2.209 565 K HA -0.088 4.210 4.320 -0.037 0.000 0.204 565 K C -0.087 176.514 176.600 0.002 0.000 1.048 565 K CA 1.191 57.508 56.287 0.050 0.000 0.940 565 K CB -0.285 32.200 32.500 -0.024 0.000 0.729 565 K HN 0.381 nan 8.250 nan 0.000 0.451 566 H N 0.000 119.116 119.070 0.077 0.000 2.539 566 H HA 0.000 4.534 4.556 -0.037 0.000 0.296 566 H CA 0.000 56.093 56.048 0.074 0.000 1.023 566 H CB 0.000 29.832 29.762 0.116 0.000 1.292 566 H HN 0.000 nan 8.280 nan 0.000 0.496