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 1oed_1_A DATA FIRST_RESID 211 DATA SEQUENCE PLYFVVNVII PCLLFSFLTG LVFYLPTDSG EKMTLSISVL LSLTVFLLVI DATA SEQUENCE VELIPSTSSA VPLIGKYMLF TMIFVISSII ITVVVINTHH RSXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAMVIDHIL DATA SEQUENCE LCVFMLICII GTVSVFAGRL IELSQEG 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 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P C 0.000 177.200 177.300 -0.167 0.000 1.155 211 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 211 P CB 0.000 31.581 31.700 -0.198 0.000 0.726 212 L N 0.763 121.893 121.223 -0.155 0.000 2.872 212 L HA 0.271 4.611 4.340 0.000 0.000 0.245 212 L C 0.969 178.000 176.870 0.267 0.000 1.211 212 L CA -0.214 54.673 54.840 0.078 0.000 1.013 212 L CB -0.166 41.956 42.059 0.105 0.000 1.326 212 L HN 0.441 nan 8.230 nan 0.000 0.525 213 Y N -1.575 118.784 120.300 0.099 0.000 2.519 213 Y HA -0.137 4.413 4.550 0.000 0.000 0.287 213 Y C 2.127 178.098 175.900 0.119 0.000 1.128 213 Y CA 0.379 58.532 58.100 0.088 0.000 1.282 213 Y CB 0.283 38.792 38.460 0.081 0.000 1.027 213 Y HN 0.236 nan 8.280 nan 0.000 0.551 214 F N -1.092 118.952 119.950 0.156 0.000 2.622 214 F HA 0.022 4.549 4.527 0.000 0.000 0.288 214 F C 2.005 177.850 175.800 0.076 0.000 1.120 214 F CA 0.232 58.287 58.000 0.092 0.000 1.423 214 F CB -0.095 38.941 39.000 0.060 0.000 1.127 214 F HN -0.219 nan 8.300 nan 0.000 0.588 215 V N -0.384 119.669 119.914 0.231 0.000 2.970 215 V HA -0.111 4.009 4.120 0.000 0.000 0.260 215 V C 1.733 177.861 176.094 0.056 0.000 1.100 215 V CA 1.636 64.025 62.300 0.149 0.000 1.122 215 V CB -0.263 31.654 31.823 0.155 0.000 0.721 215 V HN 0.207 nan 8.190 nan 0.000 0.483 216 V N 0.459 120.398 119.914 0.042 0.000 2.331 216 V HA -0.108 4.012 4.120 0.000 0.000 0.242 216 V C 2.465 178.527 176.094 -0.054 0.000 1.034 216 V CA 2.171 64.479 62.300 0.014 0.000 1.027 216 V CB -0.761 31.082 31.823 0.033 0.000 0.667 216 V HN 0.586 nan 8.190 nan 0.000 0.457 217 N N 0.081 118.702 118.700 -0.130 0.000 2.244 217 N HA -0.122 4.618 4.740 0.000 0.000 0.183 217 N C 1.767 177.130 175.510 -0.245 0.000 1.016 217 N CA 1.368 54.303 53.050 -0.192 0.000 0.866 217 N CB 0.071 38.410 38.487 -0.247 0.000 0.980 217 N HN 0.332 nan 8.380 nan 0.000 0.430 218 V N 0.920 120.628 119.914 -0.343 0.000 2.379 218 V HA -0.082 4.038 4.120 0.000 0.000 0.245 218 V C 2.111 178.178 176.094 -0.045 0.000 1.044 218 V CA 1.018 63.163 62.300 -0.258 0.000 1.036 218 V CB -0.164 31.507 31.823 -0.253 0.000 0.664 218 V HN 0.189 nan 8.190 nan 0.000 0.453 219 I N -0.187 120.383 120.570 -0.001 0.000 2.394 219 I HA -0.213 3.957 4.170 0.000 0.000 0.251 219 I C 2.209 178.368 176.117 0.071 0.000 1.136 219 I CA 1.688 63.032 61.300 0.074 0.000 1.425 219 I CB -0.237 37.806 38.000 0.071 0.000 1.079 219 I HN 0.281 nan 8.210 nan 0.000 0.425 220 I N 0.832 121.414 120.570 0.020 0.000 2.353 220 I HA -0.128 4.043 4.170 0.000 0.000 0.248 220 I C -0.421 175.727 176.117 0.051 0.000 1.119 220 I CA 1.020 62.331 61.300 0.019 0.000 1.417 220 I CB -1.519 36.468 38.000 -0.021 0.000 1.078 220 I HN 0.185 nan 8.210 nan 0.000 0.421 221 P HA -0.064 nan 4.420 nan 0.000 0.216 221 P C 1.733 179.172 177.300 0.231 0.000 1.153 221 P CA 1.417 64.570 63.100 0.087 0.000 0.844 221 P CB -0.139 31.570 31.700 0.016 0.000 0.787 222 C N -0.750 118.705 119.300 0.258 0.000 2.453 222 C HA -0.024 4.436 4.460 0.000 0.000 0.277 222 C C 2.945 178.132 174.990 0.327 0.000 1.262 222 C CA 0.435 59.732 59.018 0.465 0.000 1.718 222 C CB -1.836 26.218 27.740 0.524 0.000 2.031 222 C HN 0.144 nan 8.230 nan 0.000 0.480 223 L N 0.763 122.106 121.223 0.200 0.000 1.994 223 L HA -0.164 4.176 4.340 0.000 0.000 0.208 223 L C 2.557 179.493 176.870 0.110 0.000 1.071 223 L CA 1.586 56.495 54.840 0.115 0.000 0.745 223 L CB -0.808 41.295 42.059 0.074 0.000 0.892 223 L HN 0.374 nan 8.230 nan 0.000 0.431 224 L N -0.961 120.339 121.223 0.128 0.000 2.083 224 L HA -0.234 4.107 4.340 0.000 0.000 0.209 224 L C 2.565 179.590 176.870 0.259 0.000 1.083 224 L CA 1.402 56.332 54.840 0.150 0.000 0.752 224 L CB -0.758 41.370 42.059 0.114 0.000 0.899 224 L HN 0.206 nan 8.230 nan 0.000 0.433 225 F N 0.280 120.314 119.950 0.140 0.000 2.293 225 F HA -0.148 4.379 4.527 0.000 0.000 0.300 225 F C 2.418 178.280 175.800 0.104 0.000 1.086 225 F CA 0.978 59.058 58.000 0.133 0.000 1.375 225 F CB 0.020 39.111 39.000 0.152 0.000 1.045 225 F HN -0.062 nan 8.300 nan 0.000 0.516 226 S N 0.604 116.126 115.700 -0.297 0.000 2.382 226 S HA -0.178 4.292 4.470 0.000 0.000 0.228 226 S C 1.639 176.072 174.600 -0.278 0.000 1.027 226 S CA 1.265 59.204 58.200 -0.434 0.000 0.991 226 S CB -0.661 62.414 63.200 -0.209 0.000 0.823 226 S HN 0.561 nan 8.310 nan 0.000 0.469 227 F N 2.316 122.134 119.950 -0.220 0.000 2.186 227 F HA -0.014 4.513 4.527 0.000 0.000 0.299 227 F C 1.736 177.428 175.800 -0.181 0.000 1.090 227 F CA 0.999 58.887 58.000 -0.187 0.000 1.307 227 F CB -0.313 38.632 39.000 -0.091 0.000 1.019 227 F HN 0.109 nan 8.300 nan 0.000 0.489 228 L N -0.400 120.811 121.223 -0.020 0.000 1.994 228 L HA -0.249 4.091 4.340 0.000 0.000 0.208 228 L C 2.635 179.322 176.870 -0.305 0.000 1.071 228 L CA 2.018 56.823 54.840 -0.058 0.000 0.745 228 L CB -1.544 40.619 42.059 0.174 0.000 0.892 228 L HN 0.291 nan 8.230 nan 0.000 0.431 229 T N -2.691 111.586 114.554 -0.462 0.000 2.668 229 T HA -0.090 4.260 4.350 0.000 0.000 0.262 229 T C 2.014 176.001 174.700 -1.190 0.000 1.045 229 T CA 0.930 62.426 62.100 -1.007 0.000 1.152 229 T CB -1.249 67.076 68.868 -0.905 0.000 0.864 229 T HN 0.352 nan 8.240 nan 0.000 0.419 230 G N 1.796 110.180 108.800 -0.693 0.000 2.505 230 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 230 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 230 G C 1.585 176.079 174.900 -0.676 0.000 1.145 230 G CA 0.904 45.600 45.100 -0.674 0.000 0.761 230 G HN 0.450 nan 8.290 nan 0.000 0.571 231 L N -0.007 120.793 121.223 -0.706 0.000 2.156 231 L HA 0.047 4.387 4.340 0.000 0.000 0.208 231 L C 2.957 179.675 176.870 -0.254 0.000 1.095 231 L CA 0.823 55.324 54.840 -0.565 0.000 0.770 231 L CB -0.570 40.987 42.059 -0.837 0.000 0.914 231 L HN 0.208 nan 8.230 nan 0.000 0.439 232 V N -0.190 119.529 119.914 -0.324 0.000 2.307 232 V HA -0.290 3.830 4.120 0.000 0.000 0.245 232 V C 2.341 178.506 176.094 0.118 0.000 1.045 232 V CA 1.704 63.908 62.300 -0.160 0.000 1.024 232 V CB -0.259 31.384 31.823 -0.301 0.000 0.651 232 V HN 0.236 nan 8.190 nan 0.000 0.449 233 F N -1.166 118.847 119.950 0.105 0.000 2.084 233 F HA -0.197 4.330 4.527 0.000 0.000 0.296 233 F C 2.326 178.255 175.800 0.214 0.000 1.111 233 F CA 2.006 60.069 58.000 0.105 0.000 1.224 233 F CB -0.617 38.432 39.000 0.083 0.000 0.991 233 F HN 0.153 nan 8.300 nan 0.000 0.471 234 Y N -0.162 120.174 120.300 0.059 0.000 2.439 234 Y HA -0.094 4.457 4.550 0.000 0.000 0.292 234 Y C 2.150 178.023 175.900 -0.044 0.000 1.130 234 Y CA -0.013 58.066 58.100 -0.035 0.000 1.254 234 Y CB -0.069 38.307 38.460 -0.139 0.000 1.000 234 Y HN 0.066 nan 8.280 nan 0.000 0.554 235 L N -0.099 121.192 121.223 0.113 0.000 2.418 235 L HA -0.039 4.301 4.340 0.000 0.000 0.218 235 L C -1.038 175.883 176.870 0.085 0.000 1.125 235 L CA 0.033 54.902 54.840 0.048 0.000 0.835 235 L CB -0.823 41.229 42.059 -0.010 0.000 0.953 235 L HN 0.119 nan 8.230 nan 0.000 0.454 236 P HA -0.102 nan 4.420 nan 0.000 0.215 236 P C 1.681 179.028 177.300 0.079 0.000 1.160 236 P CA 1.247 64.450 63.100 0.172 0.000 0.869 236 P CB -0.027 31.819 31.700 0.242 0.000 0.782 237 T N -0.892 113.691 114.554 0.050 0.000 2.746 237 T HA -0.166 4.184 4.350 0.000 0.000 0.267 237 T C 1.733 176.420 174.700 -0.022 0.000 1.039 237 T CA 1.751 63.844 62.100 -0.012 0.000 1.142 237 T CB -0.994 67.833 68.868 -0.069 0.000 0.866 237 T HN -0.054 nan 8.240 nan 0.000 0.444 238 D N 0.107 120.498 120.400 -0.015 0.000 2.194 238 D HA 0.044 4.684 4.640 0.000 0.000 0.204 238 D C 0.330 176.628 176.300 -0.003 0.000 0.964 238 D CA 0.641 54.631 54.000 -0.016 0.000 0.846 238 D CB 0.140 40.933 40.800 -0.011 0.000 0.962 238 D HN 0.357 nan 8.370 nan 0.000 0.490 239 S N -1.233 114.473 115.700 0.009 0.000 2.446 239 S HA 0.459 4.929 4.470 0.000 0.000 0.230 239 S C 0.592 175.202 174.600 0.016 0.000 1.051 239 S CA -0.110 58.095 58.200 0.008 0.000 1.113 239 S CB 0.698 63.900 63.200 0.003 0.000 1.184 239 S HN 0.096 nan 8.310 nan 0.000 0.435 240 G N 1.994 110.805 108.800 0.018 0.000 2.464 240 G HA2 -0.039 3.922 3.960 0.000 0.000 0.217 240 G HA3 -0.039 3.922 3.960 0.000 0.000 0.217 240 G C 0.946 175.848 174.900 0.003 0.000 1.138 240 G CA 0.568 45.685 45.100 0.030 0.000 0.793 240 G HN 0.716 nan 8.290 nan 0.000 0.539 241 E N 1.168 121.365 120.200 -0.006 0.000 2.331 241 E HA -0.168 4.182 4.350 0.000 0.000 0.199 241 E C 1.681 178.264 176.600 -0.029 0.000 1.008 241 E CA 1.011 57.401 56.400 -0.016 0.000 0.843 241 E CB -0.063 29.630 29.700 -0.012 0.000 0.761 241 E HN 0.645 nan 8.360 nan 0.000 0.507 242 K N -0.595 119.785 120.400 -0.034 0.000 2.570 242 K HA 0.144 4.465 4.320 0.000 0.000 0.210 242 K C 1.214 177.761 176.600 -0.088 0.000 1.048 242 K CA -0.190 56.067 56.287 -0.049 0.000 1.167 242 K CB 0.220 32.697 32.500 -0.039 0.000 0.892 242 K HN 0.065 nan 8.250 nan 0.000 0.480 243 M N 0.815 120.354 119.600 -0.101 0.000 2.067 243 M HA -0.167 4.314 4.480 0.000 0.000 0.260 243 M C 2.470 178.667 176.300 -0.173 0.000 1.069 243 M CA 2.221 57.417 55.300 -0.172 0.000 1.117 243 M CB -0.447 32.073 32.600 -0.133 0.000 1.334 243 M HN 0.434 nan 8.290 nan 0.000 0.407 244 T N 0.987 115.467 114.554 -0.124 0.000 2.708 244 T HA -0.153 4.197 4.350 0.000 0.000 0.266 244 T C 1.724 176.374 174.700 -0.084 0.000 1.037 244 T CA 1.521 63.562 62.100 -0.099 0.000 1.146 244 T CB -0.436 68.389 68.868 -0.073 0.000 0.865 244 T HN 0.520 nan 8.240 nan 0.000 0.435 245 L N 0.343 121.520 121.223 -0.076 0.000 2.189 245 L HA -0.058 4.282 4.340 0.000 0.000 0.214 245 L C 2.508 179.327 176.870 -0.085 0.000 1.097 245 L CA 2.282 57.084 54.840 -0.064 0.000 0.764 245 L CB -0.889 41.141 42.059 -0.049 0.000 0.900 245 L HN 0.367 nan 8.230 nan 0.000 0.436 246 S N 0.080 115.705 115.700 -0.125 0.000 2.355 246 S HA -0.160 4.311 4.470 0.000 0.000 0.222 246 S C 2.060 176.573 174.600 -0.146 0.000 1.031 246 S CA 1.036 59.127 58.200 -0.181 0.000 0.993 246 S CB -0.341 62.653 63.200 -0.343 0.000 0.859 246 S HN 0.505 nan 8.310 nan 0.000 0.453 247 I N 2.490 122.989 120.570 -0.118 0.000 2.145 247 I HA -0.197 3.973 4.170 0.000 0.000 0.244 247 I C 2.648 178.732 176.117 -0.056 0.000 1.075 247 I CA 2.201 63.468 61.300 -0.054 0.000 1.332 247 I CB -1.463 36.521 38.000 -0.028 0.000 1.033 247 I HN 0.584 nan 8.210 nan 0.000 0.410 248 S N -0.063 115.598 115.700 -0.065 0.000 2.383 248 S HA -0.140 4.330 4.470 0.000 0.000 0.229 248 S C 2.014 176.556 174.600 -0.097 0.000 1.030 248 S CA 1.608 59.767 58.200 -0.068 0.000 1.002 248 S CB -1.011 62.156 63.200 -0.055 0.000 0.829 248 S HN 0.283 nan 8.310 nan 0.000 0.467 249 V N 2.050 121.905 119.914 -0.098 0.000 2.453 249 V HA -0.045 4.075 4.120 0.000 0.000 0.247 249 V C 2.548 178.564 176.094 -0.130 0.000 1.048 249 V CA 1.538 63.769 62.300 -0.116 0.000 1.049 249 V CB -0.859 30.911 31.823 -0.088 0.000 0.672 249 V HN 0.481 nan 8.190 nan 0.000 0.457 250 L N -0.577 120.593 121.223 -0.089 0.000 2.046 250 L HA -0.190 4.150 4.340 0.000 0.000 0.208 250 L C 2.415 179.222 176.870 -0.105 0.000 1.077 250 L CA 1.545 56.347 54.840 -0.062 0.000 0.747 250 L CB -0.664 41.391 42.059 -0.007 0.000 0.896 250 L HN 0.308 nan 8.230 nan 0.000 0.432 251 L N -0.377 120.780 121.223 -0.110 0.000 1.976 251 L HA -0.205 4.136 4.340 0.000 0.000 0.209 251 L C 2.972 179.705 176.870 -0.229 0.000 1.071 251 L CA 1.678 56.443 54.840 -0.125 0.000 0.746 251 L CB -1.090 40.915 42.059 -0.090 0.000 0.890 251 L HN 0.389 nan 8.230 nan 0.000 0.432 252 S N 0.822 116.335 115.700 -0.312 0.000 2.359 252 S HA -0.265 4.205 4.470 0.000 0.000 0.223 252 S C 1.973 176.020 174.600 -0.921 0.000 1.039 252 S CA 1.559 59.360 58.200 -0.664 0.000 1.042 252 S CB -1.035 61.827 63.200 -0.564 0.000 0.915 252 S HN 0.286 nan 8.310 nan 0.000 0.439 253 L N 2.020 122.939 121.223 -0.506 0.000 2.265 253 L HA 0.067 4.408 4.340 0.000 0.000 0.215 253 L C 2.138 178.811 176.870 -0.328 0.000 1.117 253 L CA 1.888 56.501 54.840 -0.377 0.000 0.782 253 L CB -1.321 40.654 42.059 -0.140 0.000 0.914 253 L HN 0.431 nan 8.230 nan 0.000 0.441 254 T N -2.030 112.362 114.554 -0.269 0.000 3.044 254 T HA 0.032 4.382 4.350 0.000 0.000 0.255 254 T C 1.820 176.454 174.700 -0.110 0.000 1.073 254 T CA 1.006 63.005 62.100 -0.167 0.000 1.125 254 T CB 0.150 68.952 68.868 -0.109 0.000 0.908 254 T HN 0.161 nan 8.240 nan 0.000 0.480 255 V N 0.998 120.842 119.914 -0.117 0.000 2.379 255 V HA -0.023 4.097 4.120 0.000 0.000 0.245 255 V C 2.034 178.240 176.094 0.187 0.000 1.044 255 V CA 1.408 63.722 62.300 0.025 0.000 1.036 255 V CB -0.957 30.899 31.823 0.054 0.000 0.664 255 V HN 0.516 nan 8.190 nan 0.000 0.453 256 F N 0.071 119.977 119.950 -0.073 0.000 2.095 256 F HA -0.199 4.329 4.527 0.000 0.000 0.298 256 F C 2.304 178.040 175.800 -0.107 0.000 1.104 256 F CA 1.223 59.176 58.000 -0.078 0.000 1.232 256 F CB -0.310 38.644 39.000 -0.077 0.000 0.987 256 F HN 0.143 nan 8.300 nan 0.000 0.475 257 L N -0.078 121.162 121.223 0.029 0.000 2.072 257 L HA -0.204 4.136 4.340 0.000 0.000 0.205 257 L C 2.360 179.202 176.870 -0.046 0.000 1.079 257 L CA 0.890 55.675 54.840 -0.091 0.000 0.752 257 L CB -0.687 41.224 42.059 -0.247 0.000 0.906 257 L HN 0.202 nan 8.230 nan 0.000 0.436 258 L N -0.715 120.493 121.223 -0.025 0.000 2.191 258 L HA -0.171 4.169 4.340 0.000 0.000 0.212 258 L C 2.343 179.218 176.870 0.009 0.000 1.103 258 L CA 0.692 55.526 54.840 -0.011 0.000 0.769 258 L CB -0.380 41.675 42.059 -0.007 0.000 0.908 258 L HN 0.117 nan 8.230 nan 0.000 0.438 259 V N -0.432 119.499 119.914 0.028 0.000 2.788 259 V HA -0.136 3.984 4.120 0.000 0.000 0.251 259 V C 2.179 178.288 176.094 0.025 0.000 1.068 259 V CA 0.997 63.313 62.300 0.027 0.000 1.090 259 V CB 0.052 31.895 31.823 0.034 0.000 0.710 259 V HN 0.303 nan 8.190 nan 0.000 0.467 260 I N -0.091 120.492 120.570 0.020 0.000 2.315 260 I HA -0.157 4.014 4.170 0.000 0.000 0.248 260 I C 2.278 178.429 176.117 0.056 0.000 1.117 260 I CA 1.040 62.362 61.300 0.036 0.000 1.404 260 I CB -0.333 37.669 38.000 0.002 0.000 1.071 260 I HN 0.140 nan 8.210 nan 0.000 0.419 261 V N 0.910 120.835 119.914 0.020 0.000 2.720 261 V HA -0.224 3.896 4.120 0.000 0.000 0.256 261 V C 2.220 178.324 176.094 0.017 0.000 1.082 261 V CA 1.629 63.938 62.300 0.014 0.000 1.101 261 V CB -0.722 31.097 31.823 -0.008 0.000 0.693 261 V HN 0.462 nan 8.190 nan 0.000 0.479 262 E N 0.290 120.503 120.200 0.021 0.000 2.005 262 E HA -0.121 4.229 4.350 0.000 0.000 0.191 262 E C 2.275 178.888 176.600 0.022 0.000 0.987 262 E CA 1.131 57.540 56.400 0.015 0.000 0.814 262 E CB -0.289 29.420 29.700 0.015 0.000 0.772 262 E HN 0.411 nan 8.360 nan 0.000 0.453 263 L N 1.085 122.338 121.223 0.049 0.000 2.034 263 L HA -0.270 4.070 4.340 0.000 0.000 0.217 263 L C 2.770 179.667 176.870 0.045 0.000 1.077 263 L CA 1.286 56.172 54.840 0.076 0.000 0.769 263 L CB -1.036 41.113 42.059 0.149 0.000 0.890 263 L HN 0.324 nan 8.230 nan 0.000 0.435 264 I N -2.697 117.916 120.570 0.071 0.000 2.394 264 I HA -0.044 4.126 4.170 0.000 0.000 0.251 264 I C -0.650 175.407 176.117 -0.100 0.000 1.136 264 I CA 0.949 62.214 61.300 -0.058 0.000 1.425 264 I CB -2.450 35.593 38.000 0.071 0.000 1.079 264 I HN 0.091 nan 8.210 nan 0.000 0.425 265 P HA -0.121 nan 4.420 nan 0.000 0.215 265 P C 2.000 179.262 177.300 -0.064 0.000 1.157 265 P CA 2.488 65.557 63.100 -0.052 0.000 0.863 265 P CB -0.350 31.333 31.700 -0.029 0.000 0.787 266 S N -1.640 114.027 115.700 -0.054 0.000 2.382 266 S HA -0.147 4.323 4.470 0.000 0.000 0.228 266 S C 2.191 176.743 174.600 -0.081 0.000 1.027 266 S CA 1.930 60.098 58.200 -0.053 0.000 0.991 266 S CB -1.997 61.183 63.200 -0.033 0.000 0.823 266 S HN 0.127 nan 8.310 nan 0.000 0.469 267 T N 2.417 116.897 114.554 -0.124 0.000 2.701 267 T HA -0.113 4.237 4.350 0.000 0.000 0.263 267 T C 2.241 176.838 174.700 -0.172 0.000 1.040 267 T CA 2.177 64.168 62.100 -0.181 0.000 1.147 267 T CB -0.912 67.744 68.868 -0.354 0.000 0.865 267 T HN 0.766 nan 8.240 nan 0.000 0.426 268 S N 0.327 115.920 115.700 -0.178 0.000 2.359 268 S HA -0.089 4.381 4.470 0.000 0.000 0.224 268 S C 2.425 176.963 174.600 -0.104 0.000 1.035 268 S CA 1.821 59.935 58.200 -0.143 0.000 1.018 268 S CB -0.969 62.154 63.200 -0.127 0.000 0.876 268 S HN 0.380 nan 8.310 nan 0.000 0.448 269 S N 1.424 117.072 115.700 -0.087 0.000 2.423 269 S HA 0.206 4.676 4.470 0.000 0.000 0.231 269 S C 2.119 176.682 174.600 -0.062 0.000 1.014 269 S CA 0.847 59.007 58.200 -0.067 0.000 0.965 269 S CB -0.659 62.509 63.200 -0.054 0.000 0.785 269 S HN 0.752 nan 8.310 nan 0.000 0.495 270 A N 0.872 123.651 122.820 -0.068 0.000 1.855 270 A HA 0.139 4.459 4.320 0.000 0.000 0.213 270 A C 1.028 178.575 177.584 -0.062 0.000 1.195 270 A CA 0.993 52.994 52.037 -0.059 0.000 0.610 270 A CB -0.440 18.524 19.000 -0.060 0.000 0.837 270 A HN 0.514 nan 8.150 nan 0.000 0.444 271 V N -1.719 118.147 119.914 -0.079 0.000 2.328 271 V HA 0.543 4.663 4.120 0.000 0.000 0.278 271 V C -3.072 172.972 176.094 -0.083 0.000 1.021 271 V CA -2.924 59.329 62.300 -0.078 0.000 0.838 271 V CB 1.019 32.789 31.823 -0.089 0.000 0.999 271 V HN 0.159 nan 8.190 nan 0.000 0.447 272 P HA 0.601 nan 4.420 nan 0.000 0.274 272 P C -0.691 176.557 177.300 -0.087 0.000 1.231 272 P CA -0.207 62.847 63.100 -0.077 0.000 0.790 272 P CB 1.782 33.443 31.700 -0.066 0.000 0.951 273 L N 1.084 122.244 121.223 -0.104 0.000 2.963 273 L HA 0.459 4.799 4.340 0.000 0.000 0.273 273 L C -1.404 175.360 176.870 -0.177 0.000 1.078 273 L CA -0.913 53.850 54.840 -0.128 0.000 0.970 273 L CB 1.165 43.155 42.059 -0.115 0.000 1.564 273 L HN 0.156 nan 8.230 nan 0.000 0.381 274 I N 1.498 121.901 120.570 -0.278 0.000 2.441 274 I HA 0.279 4.449 4.170 0.000 0.000 0.287 274 I C 1.434 177.335 176.117 -0.360 0.000 1.049 274 I CA 0.463 61.545 61.300 -0.364 0.000 1.381 274 I CB 1.494 39.150 38.000 -0.573 0.000 1.409 274 I HN 0.802 nan 8.210 nan 0.000 0.523 275 G N 5.598 114.249 108.800 -0.249 0.000 2.422 275 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 275 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 275 G C 1.555 176.319 174.900 -0.227 0.000 1.146 275 G CA 0.724 45.710 45.100 -0.190 0.000 0.769 275 G HN 0.810 nan 8.290 nan 0.000 0.547 276 K N -0.344 119.909 120.400 -0.246 0.000 2.103 276 K HA -0.134 4.186 4.320 0.000 0.000 0.207 276 K C 2.019 178.252 176.600 -0.612 0.000 1.048 276 K CA 1.416 57.578 56.287 -0.209 0.000 0.930 276 K CB -0.689 31.816 32.500 0.010 0.000 0.716 276 K HN 0.506 nan 8.250 nan 0.000 0.444 277 Y N 0.212 120.099 120.300 -0.689 0.000 2.509 277 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 277 Y C 2.279 177.737 175.900 -0.736 0.000 1.133 277 Y CA -0.362 57.207 58.100 -0.885 0.000 1.283 277 Y CB -0.019 38.272 38.460 -0.281 0.000 1.001 277 Y HN 0.063 nan 8.280 nan 0.000 0.555 278 M N -0.355 119.037 119.600 -0.347 0.000 2.334 278 M HA -0.084 4.396 4.480 0.000 0.000 0.266 278 M C 2.059 178.265 176.300 -0.157 0.000 1.082 278 M CA 1.072 56.261 55.300 -0.185 0.000 1.141 278 M CB -0.890 31.633 32.600 -0.129 0.000 1.380 278 M HN 0.366 nan 8.290 nan 0.000 0.440 279 L N -0.701 120.383 121.223 -0.231 0.000 2.083 279 L HA -0.199 4.142 4.340 0.000 0.000 0.209 279 L C 2.403 179.407 176.870 0.223 0.000 1.083 279 L CA 1.390 56.230 54.840 0.001 0.000 0.752 279 L CB -0.877 41.230 42.059 0.079 0.000 0.899 279 L HN 0.196 nan 8.230 nan 0.000 0.433 280 F N 0.282 120.286 119.950 0.090 0.000 2.134 280 F HA -0.233 4.294 4.527 0.000 0.000 0.299 280 F C 2.994 178.874 175.800 0.134 0.000 1.097 280 F CA 1.083 59.147 58.000 0.107 0.000 1.264 280 F CB -1.134 37.922 39.000 0.094 0.000 1.001 280 F HN 0.227 nan 8.300 nan 0.000 0.479 281 T N -0.202 114.490 114.554 0.230 0.000 2.720 281 T HA -0.308 4.042 4.350 0.000 0.000 0.268 281 T C 1.831 176.548 174.700 0.029 0.000 1.037 281 T CA 1.573 63.723 62.100 0.084 0.000 1.144 281 T CB -0.772 68.114 68.868 0.029 0.000 0.864 281 T HN 0.494 nan 8.240 nan 0.000 0.444 282 M N 2.274 121.915 119.600 0.068 0.000 2.067 282 M HA 0.003 4.483 4.480 0.000 0.000 0.260 282 M C 2.490 178.859 176.300 0.116 0.000 1.069 282 M CA 2.143 57.479 55.300 0.060 0.000 1.117 282 M CB -0.884 31.747 32.600 0.053 0.000 1.334 282 M HN 0.460 nan 8.290 nan 0.000 0.407 283 I N -0.530 120.146 120.570 0.177 0.000 2.076 283 I HA -0.221 3.949 4.170 0.000 0.000 0.237 283 I C 2.764 179.051 176.117 0.283 0.000 1.059 283 I CA 2.068 63.488 61.300 0.200 0.000 1.317 283 I CB -1.364 36.758 38.000 0.203 0.000 1.037 283 I HN 0.471 nan 8.210 nan 0.000 0.398 284 F N 1.843 121.873 119.950 0.135 0.000 2.063 284 F HA -0.271 4.256 4.527 0.000 0.000 0.298 284 F C 2.590 178.496 175.800 0.175 0.000 1.109 284 F CA 1.967 60.053 58.000 0.143 0.000 1.212 284 F CB -0.346 38.746 39.000 0.153 0.000 0.973 284 F HN 0.011 nan 8.300 nan 0.000 0.480 285 V N 1.565 121.616 119.914 0.228 0.000 2.407 285 V HA -0.294 3.826 4.120 0.000 0.000 0.248 285 V C 2.127 178.336 176.094 0.191 0.000 1.055 285 V CA 2.072 64.385 62.300 0.022 0.000 1.049 285 V CB -0.409 31.302 31.823 -0.188 0.000 0.662 285 V HN 0.460 nan 8.190 nan 0.000 0.455 286 I N 0.117 120.797 120.570 0.184 0.000 2.761 286 I HA -0.114 4.056 4.170 0.000 0.000 0.261 286 I C 2.406 178.634 176.117 0.184 0.000 1.198 286 I CA 1.325 62.714 61.300 0.147 0.000 1.482 286 I CB -0.164 37.904 38.000 0.112 0.000 1.100 286 I HN 0.497 nan 8.210 nan 0.000 0.445 287 S N -0.241 115.610 115.700 0.251 0.000 2.421 287 S HA -0.100 4.370 4.470 0.000 0.000 0.224 287 S C 2.156 176.920 174.600 0.273 0.000 1.035 287 S CA 0.638 58.969 58.200 0.219 0.000 0.953 287 S CB -0.478 62.834 63.200 0.187 0.000 0.810 287 S HN 0.469 nan 8.310 nan 0.000 0.497 288 S N 2.703 118.655 115.700 0.420 0.000 2.368 288 S HA -0.023 4.447 4.470 0.000 0.000 0.225 288 S C 1.882 176.745 174.600 0.438 0.000 1.030 288 S CA 0.929 59.452 58.200 0.537 0.000 0.999 288 S CB -0.805 63.016 63.200 1.034 0.000 0.844 288 S HN 0.384 nan 8.310 nan 0.000 0.459 289 I N 3.108 123.873 120.570 0.325 0.000 2.226 289 I HA -0.105 4.065 4.170 0.000 0.000 0.245 289 I C 2.530 178.745 176.117 0.164 0.000 1.100 289 I CA 1.196 62.612 61.300 0.192 0.000 1.374 289 I CB -1.206 36.864 38.000 0.116 0.000 1.057 289 I HN 0.521 nan 8.210 nan 0.000 0.413 290 I N -1.788 118.878 120.570 0.161 0.000 2.500 290 I HA -0.112 4.058 4.170 0.000 0.000 0.252 290 I C 2.386 178.581 176.117 0.130 0.000 1.142 290 I CA 1.231 62.603 61.300 0.120 0.000 1.451 290 I CB -0.551 37.507 38.000 0.096 0.000 1.093 290 I HN -0.059 nan 8.210 nan 0.000 0.430 291 I N 2.273 122.948 120.570 0.175 0.000 2.226 291 I HA -0.248 3.922 4.170 0.000 0.000 0.245 291 I C 2.933 179.211 176.117 0.269 0.000 1.100 291 I CA 2.051 63.462 61.300 0.185 0.000 1.374 291 I CB -0.771 37.367 38.000 0.231 0.000 1.057 291 I HN 0.478 nan 8.210 nan 0.000 0.413 292 T N -0.712 114.032 114.554 0.316 0.000 2.635 292 T HA -0.183 4.167 4.350 0.000 0.000 0.267 292 T C 1.879 176.707 174.700 0.213 0.000 1.040 292 T CA 1.689 63.967 62.100 0.296 0.000 1.156 292 T CB -1.171 67.838 68.868 0.235 0.000 0.863 292 T HN 0.134 nan 8.240 nan 0.000 0.430 293 V N 1.441 121.440 119.914 0.142 0.000 2.282 293 V HA -0.172 3.948 4.120 0.000 0.000 0.249 293 V C 2.978 179.111 176.094 0.065 0.000 1.057 293 V CA 1.958 64.304 62.300 0.076 0.000 1.032 293 V CB -0.839 31.015 31.823 0.051 0.000 0.645 293 V HN 0.457 nan 8.190 nan 0.000 0.447 294 V N 0.391 120.353 119.914 0.079 0.000 2.407 294 V HA -0.144 3.976 4.120 0.000 0.000 0.245 294 V C 2.464 178.601 176.094 0.072 0.000 1.041 294 V CA 1.775 64.107 62.300 0.054 0.000 1.040 294 V CB -0.202 31.640 31.823 0.032 0.000 0.671 294 V HN 0.573 nan 8.190 nan 0.000 0.455 295 V N 0.114 120.104 119.914 0.126 0.000 2.913 295 V HA -0.156 3.964 4.120 0.000 0.000 0.260 295 V C 2.082 178.290 176.094 0.190 0.000 1.098 295 V CA 2.120 64.501 62.300 0.136 0.000 1.121 295 V CB -1.063 31.057 31.823 0.495 0.000 0.714 295 V HN 0.643 nan 8.190 nan 0.000 0.487 296 I N -1.778 118.964 120.570 0.287 0.000 2.585 296 I HA 0.110 4.280 4.170 0.000 0.000 0.254 296 I C 2.357 178.667 176.117 0.322 0.000 1.129 296 I CA 1.596 63.137 61.300 0.402 0.000 1.455 296 I CB -0.709 37.432 38.000 0.236 0.000 1.111 296 I HN 0.252 nan 8.210 nan 0.000 0.433 297 N N 1.675 120.433 118.700 0.095 0.000 2.142 297 N HA -0.151 4.590 4.740 0.000 0.000 0.186 297 N C 1.806 177.408 175.510 0.152 0.000 1.023 297 N CA 2.231 55.316 53.050 0.058 0.000 0.852 297 N CB -0.429 38.063 38.487 0.008 0.000 0.998 297 N HN 0.361 nan 8.380 nan 0.000 0.424 298 T N -0.362 114.258 114.554 0.110 0.000 2.652 298 T HA -0.136 4.214 4.350 0.000 0.000 0.267 298 T C 1.492 176.259 174.700 0.112 0.000 1.039 298 T CA 1.574 63.710 62.100 0.061 0.000 1.153 298 T CB -0.487 68.365 68.868 -0.027 0.000 0.863 298 T HN 0.451 nan 8.240 nan 0.000 0.428 299 H N -0.295 118.881 119.070 0.175 0.000 2.319 299 H HA -0.083 4.473 4.556 0.000 0.000 0.299 299 H C 2.457 177.862 175.328 0.127 0.000 1.092 299 H CA 1.794 57.936 56.048 0.157 0.000 1.302 299 H CB -0.043 29.835 29.762 0.194 0.000 1.373 299 H HN 0.486 nan 8.280 nan 0.000 0.497 300 H N -0.364 118.812 119.070 0.177 0.000 2.321 300 H HA -0.133 4.423 4.556 0.000 0.000 0.300 300 H C 2.579 177.950 175.328 0.073 0.000 1.087 300 H CA 1.605 57.713 56.048 0.100 0.000 1.319 300 H CB 0.172 29.981 29.762 0.078 0.000 1.379 300 H HN 0.265 nan 8.280 nan 0.000 0.501 301 R N 1.380 121.997 120.500 0.196 0.000 2.062 301 R HA 0.005 4.345 4.340 0.000 0.000 0.229 301 R C 1.574 177.922 176.300 0.081 0.000 1.128 301 R CA 0.803 56.969 56.100 0.109 0.000 0.960 301 R CB -0.854 29.497 30.300 0.085 0.000 0.855 301 R HN -0.069 nan 8.270 nan 0.000 0.432 404 M N -0.713 118.737 119.600 -0.250 0.000 2.800 404 M HA 0.116 4.596 4.480 0.000 0.000 0.257 404 M C 1.744 177.501 176.300 -0.905 0.000 1.309 404 M CA 1.111 56.090 55.300 -0.535 0.000 1.202 404 M CB 0.255 32.623 32.600 -0.386 0.000 1.273 404 M HN 0.126 nan 8.290 nan 0.000 0.528 405 V N 1.255 120.930 119.914 -0.398 0.000 2.343 405 V HA -0.242 3.878 4.120 0.000 0.000 0.247 405 V C 2.362 178.408 176.094 -0.080 0.000 1.051 405 V CA 1.390 63.607 62.300 -0.139 0.000 1.036 405 V CB -0.568 31.245 31.823 -0.017 0.000 0.654 405 V HN 0.363 nan 8.190 nan 0.000 0.451 406 I N 0.600 121.107 120.570 -0.105 0.000 2.226 406 I HA -0.211 3.959 4.170 0.000 0.000 0.245 406 I C 2.397 178.478 176.117 -0.061 0.000 1.100 406 I CA 2.084 63.348 61.300 -0.061 0.000 1.374 406 I CB -1.270 36.701 38.000 -0.048 0.000 1.057 406 I HN 0.437 nan 8.210 nan 0.000 0.413 407 D N 0.276 120.606 120.400 -0.117 0.000 2.123 407 D HA -0.222 4.419 4.640 0.000 0.000 0.196 407 D C 2.174 178.510 176.300 0.059 0.000 0.992 407 D CA 1.654 55.612 54.000 -0.069 0.000 0.833 407 D CB -0.126 40.605 40.800 -0.114 0.000 0.954 407 D HN 0.466 nan 8.370 nan 0.000 0.455 408 H N -0.208 118.838 119.070 -0.039 0.000 2.289 408 H HA -0.132 4.424 4.556 0.000 0.000 0.296 408 H C 2.401 177.691 175.328 -0.064 0.000 1.091 408 H CA 1.498 57.520 56.048 -0.042 0.000 1.274 408 H CB -0.271 29.467 29.762 -0.040 0.000 1.364 408 H HN 0.386 nan 8.280 nan 0.000 0.490 409 I N -0.946 119.662 120.570 0.064 0.000 2.406 409 I HA -0.145 4.026 4.170 0.000 0.000 0.249 409 I C 1.877 177.899 176.117 -0.160 0.000 1.122 409 I CA 1.158 62.410 61.300 -0.079 0.000 1.431 409 I CB -0.231 37.696 38.000 -0.122 0.000 1.087 409 I HN 0.131 nan 8.210 nan 0.000 0.424 410 L N 0.674 121.862 121.223 -0.059 0.000 2.109 410 L HA -0.090 4.250 4.340 0.000 0.000 0.207 410 L C 2.749 179.689 176.870 0.117 0.000 1.086 410 L CA 1.155 56.020 54.840 0.040 0.000 0.760 410 L CB -0.675 41.456 42.059 0.120 0.000 0.910 410 L HN 0.390 nan 8.230 nan 0.000 0.437 411 L N -0.480 120.800 121.223 0.095 0.000 2.056 411 L HA -0.212 4.128 4.340 0.000 0.000 0.207 411 L C 2.534 179.440 176.870 0.061 0.000 1.078 411 L CA 1.452 56.366 54.840 0.123 0.000 0.749 411 L CB -0.514 41.606 42.059 0.101 0.000 0.901 411 L HN 0.451 nan 8.230 nan 0.000 0.433 412 C N -1.662 117.637 119.300 -0.002 0.000 2.495 412 C HA -0.004 4.456 4.460 0.000 0.000 0.275 412 C C 2.745 177.687 174.990 -0.081 0.000 1.392 412 C CA -0.201 58.787 59.018 -0.051 0.000 1.766 412 C CB -0.186 27.512 27.740 -0.070 0.000 1.933 412 C HN 0.277 nan 8.230 nan 0.000 0.519 413 V N 0.284 120.125 119.914 -0.122 0.000 2.273 413 V HA -0.167 3.953 4.120 0.000 0.000 0.242 413 V C 2.051 178.159 176.094 0.024 0.000 1.035 413 V CA 1.913 64.100 62.300 -0.189 0.000 1.013 413 V CB -0.835 30.624 31.823 -0.608 0.000 0.652 413 V HN 0.576 nan 8.190 nan 0.000 0.452 414 F N -0.055 119.848 119.950 -0.078 0.000 2.063 414 F HA -0.352 4.175 4.527 0.000 0.000 0.298 414 F C 2.519 178.298 175.800 -0.035 0.000 1.109 414 F CA 2.143 60.131 58.000 -0.020 0.000 1.212 414 F CB -0.033 39.001 39.000 0.057 0.000 0.973 414 F HN 0.098 nan 8.300 nan 0.000 0.480 415 M N 0.151 119.698 119.600 -0.088 0.000 2.149 415 M HA -0.258 4.222 4.480 0.000 0.000 0.261 415 M C 2.064 178.279 176.300 -0.142 0.000 1.064 415 M CA 1.556 56.729 55.300 -0.213 0.000 1.102 415 M CB -0.447 32.075 32.600 -0.130 0.000 1.369 415 M HN 0.294 nan 8.290 nan 0.000 0.408 416 L N -0.565 120.610 121.223 -0.080 0.000 2.095 416 L HA -0.119 4.221 4.340 0.000 0.000 0.204 416 L C 2.245 179.076 176.870 -0.065 0.000 1.080 416 L CA 0.945 55.745 54.840 -0.067 0.000 0.759 416 L CB -0.450 41.576 42.059 -0.055 0.000 0.914 416 L HN 0.280 nan 8.230 nan 0.000 0.439 417 I N -0.869 119.677 120.570 -0.040 0.000 2.439 417 I HA -0.238 3.932 4.170 0.000 0.000 0.251 417 I C 2.511 178.589 176.117 -0.065 0.000 1.139 417 I CA 0.629 61.894 61.300 -0.060 0.000 1.438 417 I CB -0.311 37.678 38.000 -0.018 0.000 1.085 417 I HN 0.348 nan 8.210 nan 0.000 0.427 418 C N 0.736 119.999 119.300 -0.062 0.000 2.440 418 C HA -0.086 4.374 4.460 0.000 0.000 0.278 418 C C 2.680 177.607 174.990 -0.105 0.000 1.295 418 C CA 0.458 59.411 59.018 -0.107 0.000 1.738 418 C CB -0.765 26.774 27.740 -0.334 0.000 1.987 418 C HN 0.413 nan 8.230 nan 0.000 0.492 419 I N 0.696 121.198 120.570 -0.113 0.000 2.130 419 I HA -0.144 4.026 4.170 0.000 0.000 0.234 419 I C 2.430 178.506 176.117 -0.068 0.000 1.067 419 I CA 1.269 62.520 61.300 -0.082 0.000 1.339 419 I CB -0.490 37.463 38.000 -0.079 0.000 1.073 419 I HN 0.140 nan 8.210 nan 0.000 0.405 420 I N 1.297 121.820 120.570 -0.078 0.000 2.145 420 I HA -0.292 3.878 4.170 0.000 0.000 0.244 420 I C 2.638 178.695 176.117 -0.099 0.000 1.075 420 I CA 2.224 63.475 61.300 -0.082 0.000 1.332 420 I CB -2.101 35.850 38.000 -0.081 0.000 1.033 420 I HN 0.336 nan 8.210 nan 0.000 0.410 421 G N -0.831 107.894 108.800 -0.125 0.000 2.408 421 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 421 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 421 G C 1.763 176.634 174.900 -0.048 0.000 1.150 421 G CA 1.225 46.252 45.100 -0.122 0.000 0.776 421 G HN 0.335 nan 8.290 nan 0.000 0.542 422 T N 0.186 114.717 114.554 -0.039 0.000 2.777 422 T HA -0.074 4.277 4.350 0.000 0.000 0.266 422 T C 2.594 177.316 174.700 0.038 0.000 1.040 422 T CA 1.312 63.413 62.100 0.000 0.000 1.141 422 T CB -0.164 68.695 68.868 -0.014 0.000 0.868 422 T HN 0.030 nan 8.240 nan 0.000 0.444 423 V N 1.047 120.954 119.914 -0.011 0.000 2.307 423 V HA -0.129 3.991 4.120 0.000 0.000 0.245 423 V C 2.745 178.740 176.094 -0.165 0.000 1.045 423 V CA 2.018 64.283 62.300 -0.058 0.000 1.024 423 V CB -0.784 30.971 31.823 -0.114 0.000 0.651 423 V HN 0.417 nan 8.190 nan 0.000 0.449 424 S N -0.218 115.402 115.700 -0.133 0.000 2.382 424 S HA -0.149 4.322 4.470 0.000 0.000 0.228 424 S C 1.989 176.550 174.600 -0.065 0.000 1.027 424 S CA 1.393 59.507 58.200 -0.144 0.000 0.991 424 S CB -0.170 63.027 63.200 -0.004 0.000 0.823 424 S HN 0.371 nan 8.310 nan 0.000 0.469 425 V N 1.835 121.756 119.914 0.011 0.000 2.427 425 V HA -0.124 3.997 4.120 0.000 0.000 0.248 425 V C 1.758 177.927 176.094 0.125 0.000 1.051 425 V CA 1.578 63.915 62.300 0.062 0.000 1.048 425 V CB -0.717 31.141 31.823 0.059 0.000 0.666 425 V HN 0.644 nan 8.190 nan 0.000 0.456 426 F N 1.570 121.482 119.950 -0.062 0.000 2.126 426 F HA -0.231 4.296 4.527 0.000 0.000 0.299 426 F C 2.321 178.068 175.800 -0.087 0.000 1.096 426 F CA 1.310 59.270 58.000 -0.067 0.000 1.255 426 F CB -0.199 38.758 39.000 -0.071 0.000 0.997 426 F HN 0.168 nan 8.300 nan 0.000 0.479 427 A N 0.623 123.290 122.820 -0.255 0.000 2.019 427 A HA -0.072 4.248 4.320 0.000 0.000 0.219 427 A C 2.286 179.799 177.584 -0.119 0.000 1.164 427 A CA 1.675 53.437 52.037 -0.459 0.000 0.644 427 A CB -1.573 16.951 19.000 -0.793 0.000 0.805 427 A HN 0.570 nan 8.150 nan 0.000 0.449 428 G N -1.204 107.581 108.800 -0.024 0.000 2.411 428 G HA2 -0.057 3.903 3.960 0.000 0.000 0.213 428 G HA3 -0.057 3.903 3.960 0.000 0.000 0.213 428 G C 1.685 176.614 174.900 0.048 0.000 1.166 428 G CA 0.328 45.423 45.100 -0.009 0.000 0.802 428 G HN 0.312 nan 8.290 nan 0.000 0.533 429 R N 0.197 120.769 120.500 0.121 0.000 2.082 429 R HA -0.049 4.291 4.340 0.000 0.000 0.234 429 R C 2.556 178.934 176.300 0.130 0.000 1.136 429 R CA 1.343 57.515 56.100 0.119 0.000 0.935 429 R CB -1.403 28.973 30.300 0.128 0.000 0.842 429 R HN 0.447 nan 8.270 nan 0.000 0.430 430 L N 0.737 122.131 121.223 0.286 0.000 2.083 430 L HA -0.062 4.278 4.340 0.000 0.000 0.209 430 L C 2.126 179.100 176.870 0.173 0.000 1.083 430 L CA 1.645 56.650 54.840 0.275 0.000 0.752 430 L CB -0.370 42.171 42.059 0.804 0.000 0.899 430 L HN 0.128 nan 8.230 nan 0.000 0.433 431 I N -0.611 120.038 120.570 0.131 0.000 2.676 431 I HA -0.170 4.000 4.170 0.000 0.000 0.259 431 I C 2.215 178.363 176.117 0.052 0.000 1.194 431 I CA 0.729 62.068 61.300 0.065 0.000 1.473 431 I CB -0.125 37.827 38.000 -0.080 0.000 1.096 431 I HN 0.347 nan 8.210 nan 0.000 0.443 432 E N 0.896 121.127 120.200 0.051 0.000 2.112 432 E HA -0.156 4.194 4.350 0.000 0.000 0.190 432 E C 2.051 178.679 176.600 0.047 0.000 0.979 432 E CA 0.633 57.060 56.400 0.044 0.000 0.814 432 E CB -0.114 29.611 29.700 0.041 0.000 0.762 432 E HN 0.467 nan 8.360 nan 0.000 0.460 433 L N -0.324 120.929 121.223 0.050 0.000 2.012 433 L HA -0.169 4.171 4.340 0.000 0.000 0.210 433 L C 2.320 179.217 176.870 0.045 0.000 1.073 433 L CA 2.139 57.001 54.840 0.037 0.000 0.748 433 L CB -0.627 41.449 42.059 0.029 0.000 0.891 433 L HN 0.092 nan 8.230 nan 0.000 0.431 434 S N -1.006 114.733 115.700 0.063 0.000 2.368 434 S HA -0.236 4.235 4.470 0.000 0.000 0.224 434 S C 2.068 176.708 174.600 0.065 0.000 1.029 434 S CA 1.394 59.635 58.200 0.068 0.000 0.988 434 S CB -0.362 62.893 63.200 0.092 0.000 0.838 434 S HN 0.667 nan 8.310 nan 0.000 0.462 435 Q N 0.282 120.124 119.800 0.070 0.000 2.084 435 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 435 Q C 1.902 177.931 176.000 0.049 0.000 0.978 435 Q CA 1.735 57.578 55.803 0.067 0.000 0.844 435 Q CB -0.167 28.613 28.738 0.069 0.000 0.898 435 Q HN 0.669 nan 8.270 nan 0.000 0.426 436 E N -0.338 119.887 120.200 0.041 0.000 2.110 436 E HA -0.093 4.258 4.350 0.000 0.000 0.193 436 E C 0.911 177.528 176.600 0.028 0.000 0.988 436 E CA 0.750 57.169 56.400 0.031 0.000 0.804 436 E CB -0.166 29.550 29.700 0.026 0.000 0.745 436 E HN 0.344 nan 8.360 nan 0.000 0.458 437 G N 0.000 108.818 108.800 0.030 0.000 5.446 437 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 437 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 437 G CA 0.000 45.116 45.100 0.026 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925