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 2bkz_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.965 175.900 0.108 0.000 1.272 178 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 178 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 179 H N 1.588 120.757 119.070 0.165 0.000 2.312 179 H HA -0.287 4.269 4.556 -0.000 0.000 0.285 179 H C 2.096 177.515 175.328 0.151 0.000 1.120 179 H CA 2.829 58.958 56.048 0.134 0.000 1.179 179 H CB 0.241 30.062 29.762 0.100 0.000 1.349 179 H HN 0.593 nan 8.280 nan 0.000 0.473 180 E N -0.711 119.545 120.200 0.092 0.000 2.047 180 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 180 E C 1.798 178.452 176.600 0.090 0.000 0.987 180 E CA 1.141 57.563 56.400 0.037 0.000 0.799 180 E CB 0.014 29.754 29.700 0.066 0.000 0.752 180 E HN 0.620 nan 8.360 nan 0.000 0.449 181 D N 0.544 121.014 120.400 0.118 0.000 2.149 181 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 181 D C 2.063 178.458 176.300 0.158 0.000 0.990 181 D CA 0.933 55.018 54.000 0.140 0.000 0.839 181 D CB -0.070 40.839 40.800 0.183 0.000 0.948 181 D HN 0.345 nan 8.370 nan 0.000 0.460 182 I N 0.466 121.125 120.570 0.149 0.000 2.286 182 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 182 I C 2.548 178.720 176.117 0.092 0.000 1.104 182 I CA 0.775 62.152 61.300 0.128 0.000 1.397 182 I CB -0.327 37.726 38.000 0.089 0.000 1.072 182 I HN 0.123 nan 8.210 nan 0.000 0.417 183 H N 1.178 120.220 119.070 -0.046 0.000 2.321 183 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 183 H C 2.071 177.441 175.328 0.070 0.000 1.087 183 H CA 2.174 58.198 56.048 -0.040 0.000 1.319 183 H CB 0.042 29.743 29.762 -0.102 0.000 1.379 183 H HN 0.194 nan 8.280 nan 0.000 0.501 184 T N 0.534 115.179 114.554 0.151 0.000 2.759 184 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 184 T C 1.725 176.488 174.700 0.106 0.000 1.042 184 T CA 1.566 63.739 62.100 0.121 0.000 1.140 184 T CB -0.626 68.329 68.868 0.145 0.000 0.864 184 T HN 0.408 nan 8.240 nan 0.000 0.455 185 Y N 1.408 121.708 120.300 -0.000 0.000 2.220 185 Y HA 0.106 4.656 4.550 -0.000 0.000 0.291 185 Y C 1.953 177.842 175.900 -0.019 0.000 1.129 185 Y CA 0.634 58.732 58.100 -0.002 0.000 1.161 185 Y CB -0.491 37.970 38.460 0.001 0.000 0.997 185 Y HN 0.124 nan 8.280 nan 0.000 0.522 186 L N -0.468 120.682 121.223 -0.122 0.000 2.046 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 186 L C 2.609 179.483 176.870 0.006 0.000 1.077 186 L CA 1.076 55.791 54.840 -0.209 0.000 0.747 186 L CB -0.470 41.315 42.059 -0.457 0.000 0.896 186 L HN 0.064 nan 8.230 nan 0.000 0.432 187 R N 0.299 120.817 120.500 0.030 0.000 2.096 187 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 187 R C 2.050 178.343 176.300 -0.012 0.000 1.127 187 R CA 1.217 57.340 56.100 0.038 0.000 0.968 187 R CB -0.422 29.831 30.300 -0.079 0.000 0.861 187 R HN 0.527 nan 8.270 nan 0.000 0.440 188 E N -0.241 119.922 120.200 -0.063 0.000 2.047 188 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 188 E C 1.958 178.481 176.600 -0.129 0.000 0.987 188 E CA 0.958 57.313 56.400 -0.076 0.000 0.799 188 E CB -0.008 29.655 29.700 -0.063 0.000 0.752 188 E HN 0.094 nan 8.360 nan 0.000 0.449 189 M N 0.800 120.241 119.600 -0.265 0.000 2.229 189 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 189 M C 2.153 178.399 176.300 -0.090 0.000 1.063 189 M CA 1.331 56.487 55.300 -0.239 0.000 1.114 189 M CB -0.942 31.411 32.600 -0.413 0.000 1.387 189 M HN 0.184 nan 8.290 nan 0.000 0.420 190 E N 0.028 120.216 120.200 -0.020 0.000 2.204 190 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 190 E C 1.661 178.274 176.600 0.022 0.000 0.990 190 E CA 1.265 57.694 56.400 0.047 0.000 0.821 190 E CB -0.422 29.360 29.700 0.137 0.000 0.750 190 E HN 0.272 nan 8.360 nan 0.000 0.477 191 V N 0.911 120.827 119.914 0.003 0.000 3.141 191 V HA -0.114 4.006 4.120 -0.000 0.000 0.265 191 V C 1.869 177.964 176.094 0.001 0.000 1.126 191 V CA 1.646 63.949 62.300 0.005 0.000 1.141 191 V CB -0.320 31.505 31.823 0.004 0.000 0.743 191 V HN 0.264 nan 8.190 nan 0.000 0.492 192 K N -1.243 119.152 120.400 -0.009 0.000 2.287 192 K HA 0.065 4.385 4.320 -0.000 0.000 0.199 192 K C 1.592 178.192 176.600 0.000 0.000 1.061 192 K CA 0.839 57.122 56.287 -0.007 0.000 0.976 192 K CB -0.031 32.458 32.500 -0.018 0.000 0.898 192 K HN 0.349 nan 8.250 nan 0.000 0.492 193 C N 2.734 122.035 119.300 0.003 0.000 2.507 193 C HA 0.120 4.580 4.460 -0.000 0.000 0.301 193 C C 0.750 175.758 174.990 0.031 0.000 1.351 193 C CA -0.481 58.547 59.018 0.016 0.000 1.650 193 C CB -1.796 25.957 27.740 0.022 0.000 1.676 193 C HN 0.227 nan 8.230 nan 0.000 0.594 194 K N 2.875 123.291 120.400 0.027 0.000 2.349 194 K HA 0.197 4.517 4.320 -0.000 0.000 0.288 194 K C -1.894 174.729 176.600 0.039 0.000 1.058 194 K CA -0.808 55.501 56.287 0.036 0.000 0.953 194 K CB 0.652 33.169 32.500 0.028 0.000 0.997 194 K HN 0.232 nan 8.250 nan 0.000 0.477 195 P HA 0.117 nan 4.420 nan 0.000 0.276 195 P C -1.250 176.110 177.300 0.100 0.000 1.252 195 P CA -0.483 62.659 63.100 0.070 0.000 0.802 195 P CB 0.759 32.520 31.700 0.102 0.000 1.035 196 K N 0.778 121.249 120.400 0.118 0.000 2.419 196 K HA 0.076 4.396 4.320 -0.000 0.000 0.282 196 K C 1.389 178.089 176.600 0.167 0.000 1.056 196 K CA -0.348 56.014 56.287 0.125 0.000 1.035 196 K CB 0.170 32.743 32.500 0.123 0.000 0.921 196 K HN 0.129 nan 8.250 nan 0.000 0.472 197 V N 2.606 122.558 119.914 0.064 0.000 2.380 197 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 197 V C 1.639 177.700 176.094 -0.055 0.000 1.063 197 V CA 2.283 64.584 62.300 0.001 0.000 1.055 197 V CB -0.378 31.416 31.823 -0.048 0.000 0.657 197 V HN 1.024 nan 8.190 nan 0.000 0.455 198 G N -1.439 107.343 108.800 -0.029 0.000 3.707 198 G HA2 0.104 4.064 3.960 -0.000 0.000 0.286 198 G HA3 0.104 4.064 3.960 -0.000 0.000 0.286 198 G C 0.842 175.717 174.900 -0.041 0.000 1.112 198 G CA 0.218 45.274 45.100 -0.072 0.000 0.861 198 G HN 0.642 nan 8.290 nan 0.000 0.534 199 Y N -0.811 119.481 120.300 -0.014 0.000 2.274 199 Y HA -0.054 4.496 4.550 -0.000 0.000 0.290 199 Y C 2.218 178.116 175.900 -0.003 0.000 1.145 199 Y CA 1.259 59.353 58.100 -0.009 0.000 1.203 199 Y CB -0.304 38.154 38.460 -0.003 0.000 0.984 199 Y HN 0.207 nan 8.280 nan 0.000 0.533 200 M N 2.274 121.615 119.600 -0.432 0.000 2.159 200 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 200 M C 2.182 178.440 176.300 -0.069 0.000 1.063 200 M CA 2.110 57.261 55.300 -0.248 0.000 1.110 200 M CB -0.525 31.846 32.600 -0.383 0.000 1.374 200 M HN 0.497 nan 8.290 nan 0.000 0.411 201 K N -0.910 119.445 120.400 -0.075 0.000 2.283 201 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 201 K C 1.396 177.994 176.600 -0.002 0.000 1.048 201 K CA 1.293 57.558 56.287 -0.037 0.000 0.948 201 K CB -0.366 32.107 32.500 -0.044 0.000 0.742 201 K HN 0.336 nan 8.250 nan 0.000 0.458 202 K N 0.592 121.006 120.400 0.024 0.000 2.393 202 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 202 K C 0.132 176.764 176.600 0.054 0.000 1.026 202 K CA 0.032 56.342 56.287 0.039 0.000 1.064 202 K CB 0.394 32.924 32.500 0.050 0.000 0.833 202 K HN 0.144 nan 8.250 nan 0.000 0.521 203 Q N 1.531 121.377 119.800 0.076 0.000 2.295 203 Q HA 0.072 4.412 4.340 -0.000 0.000 0.259 203 Q C -1.662 174.367 176.000 0.049 0.000 0.976 203 Q CA -1.425 54.428 55.803 0.083 0.000 0.923 203 Q CB 1.215 30.033 28.738 0.133 0.000 1.185 203 Q HN 0.076 nan 8.270 nan 0.000 0.410 204 P HA -0.088 nan 4.420 nan 0.000 0.222 204 P C 0.229 177.545 177.300 0.026 0.000 1.153 204 P CA 1.072 64.187 63.100 0.025 0.000 0.798 204 P CB 0.663 32.375 31.700 0.020 0.000 0.796 205 D N -0.748 119.674 120.400 0.036 0.000 2.489 205 D HA 0.136 4.776 4.640 -0.000 0.000 0.231 205 D C 0.924 177.248 176.300 0.041 0.000 1.114 205 D CA -0.156 53.864 54.000 0.034 0.000 0.842 205 D CB 0.369 41.190 40.800 0.034 0.000 1.133 205 D HN 0.169 nan 8.370 nan 0.000 0.506 206 I N -0.922 119.682 120.570 0.056 0.000 2.822 206 I HA 0.672 4.842 4.170 -0.000 0.000 0.312 206 I C -0.142 176.006 176.117 0.052 0.000 1.011 206 I CA -0.664 60.673 61.300 0.062 0.000 1.105 206 I CB 2.005 40.060 38.000 0.093 0.000 1.291 206 I HN -0.132 nan 8.210 nan 0.000 0.474 207 T N -0.638 113.943 114.554 0.044 0.000 2.864 207 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 207 T C 0.333 175.046 174.700 0.023 0.000 1.082 207 T CA -0.744 61.368 62.100 0.021 0.000 1.009 207 T CB 1.489 70.365 68.868 0.012 0.000 1.234 207 T HN 0.737 nan 8.240 nan 0.000 0.526 208 N N 0.252 118.950 118.700 -0.003 0.000 2.149 208 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 208 N C 1.908 177.441 175.510 0.039 0.000 1.019 208 N CA 1.220 54.273 53.050 0.004 0.000 0.857 208 N CB -0.132 38.343 38.487 -0.020 0.000 0.997 208 N HN 0.501 nan 8.380 nan 0.000 0.426 209 S N 0.764 116.483 115.700 0.032 0.000 2.382 209 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 209 S C 1.900 176.535 174.600 0.059 0.000 1.027 209 S CA 0.980 59.207 58.200 0.045 0.000 0.991 209 S CB -0.088 63.127 63.200 0.025 0.000 0.823 209 S HN 0.305 nan 8.310 nan 0.000 0.469 210 M N 0.655 120.286 119.600 0.052 0.000 2.175 210 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 210 M C 2.396 178.743 176.300 0.078 0.000 1.063 210 M CA 1.170 56.504 55.300 0.057 0.000 1.119 210 M CB -0.301 32.330 32.600 0.051 0.000 1.377 210 M HN 0.200 nan 8.290 nan 0.000 0.415 211 R N 0.706 121.259 120.500 0.089 0.000 2.075 211 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 211 R C 2.200 178.567 176.300 0.111 0.000 1.126 211 R CA 1.472 57.638 56.100 0.110 0.000 0.963 211 R CB -0.231 30.140 30.300 0.119 0.000 0.858 211 R HN 0.323 nan 8.270 nan 0.000 0.435 212 A N 1.394 124.279 122.820 0.108 0.000 1.883 212 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 212 A C 2.171 179.830 177.584 0.126 0.000 1.186 212 A CA 1.606 53.716 52.037 0.123 0.000 0.624 212 A CB -0.600 18.500 19.000 0.167 0.000 0.822 212 A HN 0.381 nan 8.150 nan 0.000 0.444 213 I N -0.888 119.755 120.570 0.120 0.000 2.264 213 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 213 I C 2.455 178.667 176.117 0.159 0.000 1.111 213 I CA 1.326 62.699 61.300 0.122 0.000 1.382 213 I CB -0.268 37.781 38.000 0.082 0.000 1.060 213 I HN 0.435 nan 8.210 nan 0.000 0.418 214 L N 0.373 121.688 121.223 0.152 0.000 2.027 214 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 214 L C 2.393 179.428 176.870 0.276 0.000 1.074 214 L CA 1.751 56.722 54.840 0.218 0.000 0.745 214 L CB -0.388 41.771 42.059 0.167 0.000 0.898 214 L HN -0.050 nan 8.230 nan 0.000 0.433 215 V N -0.067 119.950 119.914 0.172 0.000 2.343 215 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 215 V C 2.291 178.446 176.094 0.103 0.000 1.051 215 V CA 1.981 64.349 62.300 0.113 0.000 1.036 215 V CB -0.882 30.972 31.823 0.052 0.000 0.654 215 V HN 0.589 nan 8.190 nan 0.000 0.451 216 D N -1.191 119.282 120.400 0.121 0.000 2.149 216 D HA -0.272 4.368 4.640 -0.000 0.000 0.198 216 D C 1.875 178.270 176.300 0.157 0.000 0.990 216 D CA 1.479 55.544 54.000 0.108 0.000 0.839 216 D CB -0.194 40.675 40.800 0.115 0.000 0.948 216 D HN 0.580 nan 8.370 nan 0.000 0.460 217 W N 0.679 122.001 121.300 0.036 0.000 2.388 217 W HA 0.004 4.664 4.660 -0.000 0.000 0.294 217 W C 1.590 178.135 176.519 0.044 0.000 1.212 217 W CA 0.893 58.262 57.345 0.041 0.000 1.271 217 W CB -0.317 29.174 29.460 0.052 0.000 1.126 217 W HN 0.005 nan 8.180 nan 0.000 0.535 218 L N -0.121 121.074 121.223 -0.046 0.000 2.083 218 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 218 L C 2.263 179.012 176.870 -0.203 0.000 1.083 218 L CA 1.111 55.805 54.840 -0.243 0.000 0.752 218 L CB -1.133 40.901 42.059 -0.041 0.000 0.899 218 L HN -0.149 nan 8.230 nan 0.000 0.433 219 V N -0.210 119.647 119.914 -0.095 0.000 2.343 219 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 219 V C 2.372 178.411 176.094 -0.092 0.000 1.051 219 V CA 1.759 64.025 62.300 -0.056 0.000 1.036 219 V CB -0.427 31.397 31.823 0.001 0.000 0.654 219 V HN 0.454 nan 8.190 nan 0.000 0.451 220 E N -0.124 119.997 120.200 -0.131 0.000 2.031 220 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 220 E C 2.289 178.726 176.600 -0.272 0.000 0.994 220 E CA 1.655 57.963 56.400 -0.153 0.000 0.800 220 E CB -0.254 29.381 29.700 -0.109 0.000 0.752 220 E HN 0.432 nan 8.360 nan 0.000 0.447 221 V N 0.891 120.524 119.914 -0.468 0.000 2.324 221 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 221 V C 2.347 178.257 176.094 -0.307 0.000 1.060 221 V CA 2.066 64.053 62.300 -0.522 0.000 1.042 221 V CB -1.074 30.338 31.823 -0.686 0.000 0.650 221 V HN 0.447 nan 8.190 nan 0.000 0.450 222 G N -0.736 107.958 108.800 -0.176 0.000 2.422 222 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 222 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 222 G C 1.500 176.375 174.900 -0.040 0.000 1.146 222 G CA 0.663 45.733 45.100 -0.049 0.000 0.769 222 G HN 0.480 nan 8.290 nan 0.000 0.547 223 E N 0.528 120.682 120.200 -0.076 0.000 2.107 223 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 223 E C 2.542 179.089 176.600 -0.090 0.000 0.982 223 E CA 0.478 56.845 56.400 -0.056 0.000 0.809 223 E CB -0.161 29.511 29.700 -0.047 0.000 0.756 223 E HN 0.326 nan 8.360 nan 0.000 0.459 224 E N -0.046 120.037 120.200 -0.195 0.000 2.077 224 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 224 E C 1.480 177.969 176.600 -0.184 0.000 0.989 224 E CA 0.914 57.146 56.400 -0.280 0.000 0.800 224 E CB -0.212 29.155 29.700 -0.554 0.000 0.746 224 E HN 0.508 nan 8.360 nan 0.000 0.452 225 Y N 0.261 120.512 120.300 -0.081 0.000 2.485 225 Y HA 0.088 4.638 4.550 -0.000 0.000 0.260 225 Y C 0.156 176.032 175.900 -0.040 0.000 1.173 225 Y CA -0.695 57.358 58.100 -0.080 0.000 1.252 225 Y CB 0.583 38.955 38.460 -0.147 0.000 1.123 225 Y HN -0.236 nan 8.280 nan 0.000 0.524 226 K N 0.666 121.123 120.400 0.096 0.000 3.148 226 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 226 K C -0.629 176.017 176.600 0.076 0.000 0.996 226 K CA 0.600 56.924 56.287 0.062 0.000 0.737 226 K CB -2.211 30.319 32.500 0.050 0.000 1.308 226 K HN 0.489 nan 8.250 nan 0.000 0.470 227 L N 0.818 122.095 121.223 0.090 0.000 2.439 227 L HA 0.146 4.486 4.340 -0.000 0.000 0.261 227 L C 1.419 178.344 176.870 0.091 0.000 1.153 227 L CA -0.664 54.236 54.840 0.100 0.000 0.808 227 L CB 0.406 42.540 42.059 0.125 0.000 1.126 227 L HN 0.074 nan 8.230 nan 0.000 0.460 228 Q N 1.068 120.924 119.800 0.094 0.000 2.454 228 Q HA 0.046 4.386 4.340 -0.000 0.000 0.247 228 Q C 0.567 176.644 176.000 0.130 0.000 1.028 228 Q CA -0.119 55.745 55.803 0.102 0.000 0.910 228 Q CB 0.474 29.264 28.738 0.088 0.000 1.276 228 Q HN 0.467 nan 8.270 nan 0.000 0.489 229 N N 1.372 120.169 118.700 0.163 0.000 2.166 229 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 229 N C 1.425 177.086 175.510 0.251 0.000 1.019 229 N CA 0.977 54.161 53.050 0.222 0.000 0.856 229 N CB 0.038 38.687 38.487 0.271 0.000 0.993 229 N HN 0.552 nan 8.380 nan 0.000 0.426 230 E N 0.648 120.942 120.200 0.157 0.000 2.097 230 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 230 E C 1.531 178.205 176.600 0.124 0.000 1.000 230 E CA 1.571 58.041 56.400 0.116 0.000 0.804 230 E CB -0.485 29.261 29.700 0.077 0.000 0.740 230 E HN 0.248 nan 8.360 nan 0.000 0.454 231 T N 0.970 115.593 114.554 0.115 0.000 2.684 231 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 231 T C 1.713 176.432 174.700 0.033 0.000 1.036 231 T CA 1.354 63.506 62.100 0.087 0.000 1.148 231 T CB -0.469 68.466 68.868 0.112 0.000 0.863 231 T HN 0.195 nan 8.240 nan 0.000 0.436 232 L N 0.912 122.169 121.223 0.056 0.000 1.989 232 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 232 L C 2.381 179.206 176.870 -0.075 0.000 1.071 232 L CA 1.924 56.757 54.840 -0.012 0.000 0.749 232 L CB -0.849 41.204 42.059 -0.010 0.000 0.890 232 L HN 0.375 nan 8.230 nan 0.000 0.431 233 H N -0.581 118.455 119.070 -0.057 0.000 2.352 233 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 233 H C 2.345 177.569 175.328 -0.173 0.000 1.097 233 H CA 2.139 58.138 56.048 -0.081 0.000 1.311 233 H CB -0.125 29.608 29.762 -0.048 0.000 1.377 233 H HN 0.373 nan 8.280 nan 0.000 0.504 234 L N 0.189 121.339 121.223 -0.122 0.000 2.046 234 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 234 L C 2.996 179.340 176.870 -0.877 0.000 1.077 234 L CA 0.927 55.481 54.840 -0.477 0.000 0.747 234 L CB -0.494 41.308 42.059 -0.428 0.000 0.896 234 L HN 0.220 nan 8.230 nan 0.000 0.432 235 A N -0.308 122.193 122.820 -0.533 0.000 1.883 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 235 A C 2.324 179.772 177.584 -0.227 0.000 1.186 235 A CA 1.984 53.791 52.037 -0.384 0.000 0.624 235 A CB -0.910 18.003 19.000 -0.145 0.000 0.822 235 A HN 0.208 nan 8.150 nan 0.000 0.444 236 V N 1.449 121.265 119.914 -0.162 0.000 2.407 236 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 236 V C 2.558 178.632 176.094 -0.034 0.000 1.055 236 V CA 2.111 64.371 62.300 -0.066 0.000 1.049 236 V CB -1.010 30.769 31.823 -0.073 0.000 0.662 236 V HN 0.798 nan 8.190 nan 0.000 0.455 237 N N -0.148 118.494 118.700 -0.096 0.000 2.120 237 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 237 N C 1.947 177.523 175.510 0.109 0.000 1.024 237 N CA 1.826 54.870 53.050 -0.010 0.000 0.852 237 N CB -0.196 38.262 38.487 -0.048 0.000 1.003 237 N HN 0.479 nan 8.380 nan 0.000 0.424 238 Y N 1.527 121.812 120.300 -0.025 0.000 2.163 238 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 238 Y C 2.576 178.472 175.900 -0.008 0.000 1.136 238 Y CA 0.276 58.354 58.100 -0.037 0.000 1.147 238 Y CB -0.931 37.481 38.460 -0.080 0.000 0.987 238 Y HN 0.024 nan 8.280 nan 0.000 0.509 239 I N 0.016 120.669 120.570 0.139 0.000 2.163 239 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 239 I C 1.989 178.152 176.117 0.077 0.000 1.085 239 I CA 1.723 63.073 61.300 0.084 0.000 1.347 239 I CB -0.395 37.642 38.000 0.063 0.000 1.044 239 I HN 0.118 nan 8.210 nan 0.000 0.408 240 D N 0.645 121.088 120.400 0.073 0.000 2.144 240 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 240 D C 2.379 178.601 176.300 -0.130 0.000 0.978 240 D CA 1.153 55.165 54.000 0.021 0.000 0.833 240 D CB -0.161 40.741 40.800 0.170 0.000 0.961 240 D HN 0.311 nan 8.370 nan 0.000 0.470 241 R N -0.478 120.019 120.500 -0.005 0.000 2.073 241 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 241 R C 2.236 178.498 176.300 -0.064 0.000 1.120 241 R CA 0.566 56.649 56.100 -0.029 0.000 0.967 241 R CB -0.392 29.930 30.300 0.036 0.000 0.862 241 R HN 0.145 nan 8.270 nan 0.000 0.436 242 F N 1.345 121.210 119.950 -0.142 0.000 2.134 242 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 242 F C 1.733 177.407 175.800 -0.210 0.000 1.097 242 F CA 1.404 59.318 58.000 -0.145 0.000 1.264 242 F CB -0.045 38.893 39.000 -0.102 0.000 1.001 242 F HN -0.095 nan 8.300 nan 0.000 0.479 243 L N -0.740 120.422 121.223 -0.103 0.000 2.362 243 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 243 L C 2.285 178.778 176.870 -0.628 0.000 1.134 243 L CA 0.840 55.472 54.840 -0.346 0.000 0.807 243 L CB -0.744 41.048 42.059 -0.444 0.000 0.927 243 L HN 0.071 nan 8.230 nan 0.000 0.447 244 S N -0.519 114.803 115.700 -0.631 0.000 2.447 244 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 244 S C 1.699 176.179 174.600 -0.199 0.000 1.006 244 S CA 1.367 59.344 58.200 -0.372 0.000 0.957 244 S CB 0.007 63.086 63.200 -0.202 0.000 0.773 244 S HN 0.623 nan 8.310 nan 0.000 0.507 245 S N -0.734 114.809 115.700 -0.261 0.000 2.847 245 S HA 0.443 4.913 4.470 -0.000 0.000 0.254 245 S C -0.002 174.425 174.600 -0.289 0.000 1.039 245 S CA -0.556 57.509 58.200 -0.226 0.000 1.113 245 S CB 0.304 63.380 63.200 -0.207 0.000 1.092 245 S HN 0.098 nan 8.310 nan 0.000 0.620 246 M N 2.007 121.394 119.600 -0.355 0.000 2.213 246 M HA 0.463 4.943 4.480 -0.000 0.000 0.286 246 M C -0.933 175.278 176.300 -0.148 0.000 1.008 246 M CA -0.257 54.838 55.300 -0.343 0.000 0.937 246 M CB 1.625 33.782 32.600 -0.738 0.000 1.600 246 M HN -0.028 nan 8.290 nan 0.000 0.450 247 S N 2.182 117.839 115.700 -0.073 0.000 2.531 247 S HA 0.554 5.024 4.470 -0.000 0.000 0.279 247 S C -0.005 174.616 174.600 0.034 0.000 1.305 247 S CA -0.467 57.732 58.200 -0.003 0.000 1.058 247 S CB 0.515 63.715 63.200 -0.001 0.000 0.899 247 S HN 0.469 nan 8.310 nan 0.000 0.493 248 V N 4.905 124.862 119.914 0.071 0.000 2.709 248 V HA 0.441 4.561 4.120 -0.000 0.000 0.308 248 V C -0.189 175.948 176.094 0.073 0.000 1.062 248 V CA -0.828 61.527 62.300 0.092 0.000 0.901 248 V CB 1.762 33.670 31.823 0.143 0.000 1.003 248 V HN 0.718 nan 8.190 nan 0.000 0.425 249 L N 3.461 124.721 121.223 0.061 0.000 2.379 249 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 249 L C 1.756 178.660 176.870 0.056 0.000 1.084 249 L CA -0.590 54.282 54.840 0.052 0.000 0.802 249 L CB 0.840 42.925 42.059 0.043 0.000 1.175 249 L HN 0.643 nan 8.230 nan 0.000 0.448 250 R N 1.804 122.333 120.500 0.047 0.000 2.191 250 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 250 R C 1.889 178.221 176.300 0.052 0.000 1.127 250 R CA 2.095 58.220 56.100 0.043 0.000 0.943 250 R CB -0.788 29.529 30.300 0.028 0.000 0.891 250 R HN 0.981 nan 8.270 nan 0.000 0.439 251 G N 0.405 109.239 108.800 0.058 0.000 2.498 251 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 251 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 251 G C 1.169 176.173 174.900 0.173 0.000 1.119 251 G CA 0.531 45.684 45.100 0.088 0.000 0.766 251 G HN 0.168 nan 8.290 nan 0.000 0.552 252 K N -0.407 120.062 120.400 0.115 0.000 2.355 252 K HA 0.250 4.570 4.320 -0.000 0.000 0.198 252 K C 1.938 178.543 176.600 0.010 0.000 1.039 252 K CA -0.397 55.926 56.287 0.061 0.000 1.075 252 K CB 0.061 32.573 32.500 0.021 0.000 0.870 252 K HN 0.281 nan 8.250 nan 0.000 0.540 253 L N 2.156 123.410 121.223 0.053 0.000 2.043 253 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 253 L C 2.292 179.178 176.870 0.026 0.000 1.075 253 L CA 1.952 56.817 54.840 0.042 0.000 0.752 253 L CB -0.386 41.710 42.059 0.061 0.000 0.891 253 L HN 0.228 nan 8.230 nan 0.000 0.432 254 Q N -1.399 118.439 119.800 0.062 0.000 2.167 254 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 254 Q C 2.190 178.209 176.000 0.031 0.000 0.970 254 Q CA 1.400 57.244 55.803 0.069 0.000 0.855 254 Q CB -0.115 28.663 28.738 0.066 0.000 0.911 254 Q HN 0.513 nan 8.270 nan 0.000 0.438 255 L N -0.096 120.970 121.223 -0.262 0.000 2.083 255 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 255 L C 2.035 178.711 176.870 -0.323 0.000 1.083 255 L CA 1.358 55.810 54.840 -0.647 0.000 0.752 255 L CB -0.493 40.932 42.059 -1.056 0.000 0.899 255 L HN 0.028 nan 8.230 nan 0.000 0.433 256 V N -0.098 119.659 119.914 -0.261 0.000 2.307 256 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 256 V C 2.601 178.576 176.094 -0.198 0.000 1.045 256 V CA 1.754 63.856 62.300 -0.331 0.000 1.024 256 V CB -1.549 30.069 31.823 -0.343 0.000 0.651 256 V HN 0.607 nan 8.190 nan 0.000 0.449 257 G N -0.606 108.168 108.800 -0.044 0.000 2.422 257 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 257 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 257 G C 1.697 176.670 174.900 0.121 0.000 1.146 257 G CA 1.538 46.688 45.100 0.083 0.000 0.769 257 G HN 0.469 nan 8.290 nan 0.000 0.547 258 T N 1.516 116.163 114.554 0.155 0.000 2.777 258 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 258 T C 2.813 177.448 174.700 -0.109 0.000 1.040 258 T CA 1.406 63.603 62.100 0.163 0.000 1.141 258 T CB -0.310 68.712 68.868 0.257 0.000 0.868 258 T HN 0.357 nan 8.240 nan 0.000 0.444 259 A N 1.300 124.029 122.820 -0.153 0.000 1.969 259 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 259 A C 2.601 180.067 177.584 -0.197 0.000 1.169 259 A CA 1.667 53.574 52.037 -0.217 0.000 0.635 259 A CB -0.953 17.908 19.000 -0.232 0.000 0.810 259 A HN 0.492 nan 8.150 nan 0.000 0.445 260 A N -1.009 121.733 122.820 -0.130 0.000 1.902 260 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 260 A C 2.150 179.727 177.584 -0.012 0.000 1.181 260 A CA 2.171 54.207 52.037 -0.001 0.000 0.623 260 A CB -0.465 18.546 19.000 0.019 0.000 0.818 260 A HN 0.484 nan 8.150 nan 0.000 0.443 261 M N -0.794 118.744 119.600 -0.104 0.000 2.117 261 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 261 M C 1.896 177.984 176.300 -0.352 0.000 1.065 261 M CA 1.478 56.702 55.300 -0.125 0.000 1.114 261 M CB -0.645 31.954 32.600 -0.002 0.000 1.361 261 M HN 0.382 nan 8.290 nan 0.000 0.408 262 L N -0.285 120.470 121.223 -0.780 0.000 2.012 262 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 262 L C 2.054 178.775 176.870 -0.248 0.000 1.073 262 L CA 1.910 56.234 54.840 -0.860 0.000 0.748 262 L CB -0.823 40.774 42.059 -0.769 0.000 0.891 262 L HN 0.397 nan 8.230 nan 0.000 0.431 263 L N -0.707 120.438 121.223 -0.130 0.000 2.046 263 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 263 L C 2.668 179.648 176.870 0.182 0.000 1.077 263 L CA 1.203 56.049 54.840 0.010 0.000 0.747 263 L CB -0.852 41.179 42.059 -0.046 0.000 0.896 263 L HN 0.400 nan 8.230 nan 0.000 0.432 264 A N -0.894 122.067 122.820 0.236 0.000 1.933 264 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 264 A C 2.492 180.210 177.584 0.224 0.000 1.175 264 A CA 2.065 54.246 52.037 0.240 0.000 0.628 264 A CB -0.534 18.477 19.000 0.019 0.000 0.814 264 A HN 0.378 nan 8.150 nan 0.000 0.444 265 S N -0.291 115.505 115.700 0.159 0.000 2.355 265 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 265 S C 1.940 176.638 174.600 0.163 0.000 1.031 265 S CA 1.566 59.876 58.200 0.184 0.000 0.993 265 S CB -0.224 63.138 63.200 0.269 0.000 0.859 265 S HN 0.634 nan 8.310 nan 0.000 0.453 266 K N 0.037 120.526 120.400 0.148 0.000 2.147 266 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 266 K C 1.816 178.503 176.600 0.145 0.000 1.049 266 K CA 1.222 57.585 56.287 0.126 0.000 0.936 266 K CB -0.222 32.340 32.500 0.103 0.000 0.722 266 K HN 0.370 nan 8.250 nan 0.000 0.446 267 F N 1.536 121.526 119.950 0.066 0.000 2.149 267 F HA -0.103 4.424 4.527 -0.000 0.000 0.294 267 F C 2.247 178.078 175.800 0.052 0.000 1.095 267 F CA 1.333 59.374 58.000 0.070 0.000 1.276 267 F CB 0.241 39.311 39.000 0.117 0.000 1.023 267 F HN -0.110 nan 8.300 nan 0.000 0.480 268 E N 0.150 120.463 120.200 0.188 0.000 2.201 268 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 268 E C 0.424 177.025 176.600 0.001 0.000 0.957 268 E CA 0.186 56.628 56.400 0.069 0.000 0.858 268 E CB -0.102 29.734 29.700 0.227 0.000 0.816 268 E HN 0.197 nan 8.360 nan 0.000 0.475 269 E N 0.413 120.636 120.200 0.038 0.000 2.373 269 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 269 E C 1.314 177.870 176.600 -0.072 0.000 1.073 269 E CA -0.002 56.403 56.400 0.009 0.000 0.894 269 E CB 0.917 30.657 29.700 0.066 0.000 1.008 269 E HN 0.214 nan 8.360 nan 0.000 0.420 270 I N 0.518 120.999 120.570 -0.148 0.000 2.286 270 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 270 I C 0.378 176.219 176.117 -0.460 0.000 1.104 270 I CA 1.126 62.206 61.300 -0.366 0.000 1.397 270 I CB 0.110 37.807 38.000 -0.505 0.000 1.072 270 I HN 0.367 nan 8.210 nan 0.000 0.417 271 Y N 2.121 122.424 120.300 0.005 0.000 2.594 271 Y HA 0.332 4.882 4.550 -0.000 0.000 0.338 271 Y C -2.193 173.712 175.900 0.008 0.000 1.019 271 Y CA -2.414 55.687 58.100 0.002 0.000 1.306 271 Y CB 0.791 39.246 38.460 -0.007 0.000 1.094 271 Y HN -0.016 nan 8.280 nan 0.000 0.534 272 P HA 0.225 nan 4.420 nan 0.000 0.274 272 P C -2.682 174.671 177.300 0.088 0.000 1.231 272 P CA -1.426 61.756 63.100 0.137 0.000 0.790 272 P CB 0.953 32.746 31.700 0.156 0.000 0.951 273 P HA 0.137 nan 4.420 nan 0.000 0.270 273 P C 0.036 177.328 177.300 -0.014 0.000 1.223 273 P CA 0.122 63.099 63.100 -0.205 0.000 0.785 273 P CB 0.447 31.713 31.700 -0.723 0.000 0.923 274 E N -0.081 120.068 120.200 -0.085 0.000 2.345 274 E HA 0.066 4.416 4.350 -0.000 0.000 0.259 274 E C 1.211 177.845 176.600 0.056 0.000 1.117 274 E CA -0.689 55.710 56.400 -0.001 0.000 0.913 274 E CB 0.543 30.215 29.700 -0.045 0.000 1.057 274 E HN 0.068 nan 8.360 nan 0.000 0.432 275 V N 1.526 121.485 119.914 0.076 0.000 2.324 275 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 275 V C 2.148 178.228 176.094 -0.023 0.000 1.060 275 V CA 2.410 64.769 62.300 0.098 0.000 1.042 275 V CB -1.008 30.838 31.823 0.038 0.000 0.650 275 V HN 0.852 nan 8.190 nan 0.000 0.450 276 A N -0.171 122.546 122.820 -0.171 0.000 1.903 276 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 276 A C 2.199 179.218 177.584 -0.940 0.000 1.191 276 A CA 2.363 54.109 52.037 -0.485 0.000 0.638 276 A CB -0.600 18.163 19.000 -0.395 0.000 0.823 276 A HN 0.655 nan 8.150 nan 0.000 0.451 277 E N -1.489 118.367 120.200 -0.573 0.000 2.110 277 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 277 E C 1.663 178.161 176.600 -0.170 0.000 0.988 277 E CA 1.278 57.438 56.400 -0.401 0.000 0.804 277 E CB -0.266 29.134 29.700 -0.500 0.000 0.745 277 E HN 0.711 nan 8.360 nan 0.000 0.458 278 F N 0.048 119.975 119.950 -0.039 0.000 2.234 278 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 278 F C 2.192 178.084 175.800 0.155 0.000 1.087 278 F CA 0.596 58.670 58.000 0.124 0.000 1.340 278 F CB -0.253 38.796 39.000 0.081 0.000 1.031 278 F HN -0.116 nan 8.300 nan 0.000 0.500 279 V N -1.088 118.933 119.914 0.178 0.000 2.515 279 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 279 V C 1.973 178.220 176.094 0.255 0.000 1.058 279 V CA 1.601 64.005 62.300 0.174 0.000 1.064 279 V CB -0.940 30.911 31.823 0.047 0.000 0.675 279 V HN 0.390 nan 8.190 nan 0.000 0.461 280 Y N 0.454 120.870 120.300 0.194 0.000 2.163 280 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 280 Y C 2.372 178.384 175.900 0.188 0.000 1.136 280 Y CA 1.239 59.435 58.100 0.160 0.000 1.147 280 Y CB -0.370 38.176 38.460 0.143 0.000 0.987 280 Y HN 0.371 nan 8.280 nan 0.000 0.509 281 I N -1.125 119.698 120.570 0.421 0.000 3.083 281 I HA -0.120 4.050 4.170 -0.000 0.000 0.273 281 I C 1.683 178.105 176.117 0.510 0.000 1.297 281 I CA 1.465 62.995 61.300 0.382 0.000 1.452 281 I CB -1.333 36.828 38.000 0.268 0.000 1.078 281 I HN 0.076 nan 8.210 nan 0.000 0.484 282 T N -3.517 111.289 114.554 0.420 0.000 3.122 282 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 282 T C 0.518 175.274 174.700 0.093 0.000 1.067 282 T CA -0.086 62.173 62.100 0.264 0.000 0.966 282 T CB -0.630 68.417 68.868 0.299 0.000 1.002 282 T HN 0.365 nan 8.240 nan 0.000 0.542 283 D N 2.619 123.106 120.400 0.146 0.000 2.708 283 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 283 D C -0.395 175.931 176.300 0.043 0.000 1.146 283 D CA 1.187 55.236 54.000 0.080 0.000 0.662 283 D CB -1.468 39.346 40.800 0.024 0.000 1.059 283 D HN 0.588 nan 8.370 nan 0.000 0.428 284 D N -2.032 118.423 120.400 0.092 0.000 2.751 284 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 284 D C 1.066 177.342 176.300 -0.039 0.000 1.149 284 D CA 1.403 55.443 54.000 0.066 0.000 0.682 284 D CB -1.500 39.344 40.800 0.073 0.000 1.068 284 D HN 0.377 nan 8.370 nan 0.000 0.429 285 T N -1.445 113.014 114.554 -0.159 0.000 2.942 285 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 285 T C 0.561 174.951 174.700 -0.518 0.000 1.062 285 T CA 0.982 62.824 62.100 -0.431 0.000 1.139 285 T CB 0.181 68.607 68.868 -0.737 0.000 0.883 285 T HN 0.243 nan 8.240 nan 0.000 0.468 286 Y N 0.193 120.517 120.300 0.040 0.000 2.602 286 Y HA 0.534 5.084 4.550 -0.000 0.000 0.342 286 Y C 0.472 176.402 175.900 0.049 0.000 1.029 286 Y CA -1.545 56.577 58.100 0.037 0.000 1.080 286 Y CB 0.840 39.322 38.460 0.036 0.000 1.284 286 Y HN -0.250 nan 8.280 nan 0.000 0.485 287 T N 0.607 115.295 114.554 0.222 0.000 2.918 287 T HA 0.210 4.560 4.350 -0.000 0.000 0.283 287 T C 1.073 175.838 174.700 0.109 0.000 1.001 287 T CA -0.809 61.371 62.100 0.132 0.000 1.041 287 T CB 1.085 70.011 68.868 0.096 0.000 1.028 287 T HN 0.542 nan 8.240 nan 0.000 0.511 288 K N 0.752 121.198 120.400 0.077 0.000 2.097 288 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 288 K C 2.231 178.856 176.600 0.041 0.000 1.049 288 K CA 1.236 57.554 56.287 0.051 0.000 0.933 288 K CB -0.002 32.517 32.500 0.032 0.000 0.717 288 K HN 0.435 nan 8.250 nan 0.000 0.442 289 K N 1.216 121.641 120.400 0.043 0.000 2.026 289 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 289 K C 2.063 178.677 176.600 0.022 0.000 1.048 289 K CA 1.545 57.851 56.287 0.032 0.000 0.929 289 K CB 0.059 32.580 32.500 0.034 0.000 0.713 289 K HN 0.128 nan 8.250 nan 0.000 0.439 290 Q N 0.038 119.856 119.800 0.031 0.000 2.096 290 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 290 Q C 2.106 178.078 176.000 -0.047 0.000 0.982 290 Q CA 1.792 57.594 55.803 -0.001 0.000 0.850 290 Q CB -0.002 28.755 28.738 0.030 0.000 0.901 290 Q HN 0.177 nan 8.270 nan 0.000 0.422 291 V N 0.959 120.859 119.914 -0.023 0.000 2.343 291 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 291 V C 2.135 178.198 176.094 -0.051 0.000 1.051 291 V CA 1.464 63.733 62.300 -0.052 0.000 1.036 291 V CB -0.454 31.373 31.823 0.007 0.000 0.654 291 V HN 0.368 nan 8.190 nan 0.000 0.451 292 L N -0.682 120.531 121.223 -0.016 0.000 2.156 292 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 292 L C 2.779 179.657 176.870 0.013 0.000 1.095 292 L CA 1.309 56.147 54.840 -0.003 0.000 0.770 292 L CB -0.520 41.549 42.059 0.017 0.000 0.914 292 L HN 0.268 nan 8.230 nan 0.000 0.439 293 R N -0.641 119.858 120.500 -0.000 0.000 2.090 293 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 293 R C 2.177 178.462 176.300 -0.025 0.000 1.110 293 R CA 1.245 57.343 56.100 -0.004 0.000 0.973 293 R CB -0.295 29.988 30.300 -0.028 0.000 0.869 293 R HN 0.195 nan 8.270 nan 0.000 0.440 294 M N 1.378 120.937 119.600 -0.069 0.000 2.229 294 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 294 M C 1.928 178.157 176.300 -0.118 0.000 1.063 294 M CA 1.615 56.844 55.300 -0.118 0.000 1.114 294 M CB -0.139 32.342 32.600 -0.199 0.000 1.387 294 M HN 0.062 nan 8.290 nan 0.000 0.420 295 E N -1.326 118.819 120.200 -0.091 0.000 2.051 295 E HA -0.300 4.050 4.350 -0.000 0.000 0.192 295 E C 2.054 178.617 176.600 -0.061 0.000 0.991 295 E CA 1.688 58.024 56.400 -0.106 0.000 0.799 295 E CB -0.391 29.256 29.700 -0.087 0.000 0.748 295 E HN 0.811 nan 8.360 nan 0.000 0.449 296 H N -0.458 118.549 119.070 -0.105 0.000 2.290 296 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 296 H C 2.291 177.569 175.328 -0.084 0.000 1.087 296 H CA 1.424 57.424 56.048 -0.080 0.000 1.291 296 H CB 0.026 29.771 29.762 -0.028 0.000 1.369 296 H HN 0.222 nan 8.280 nan 0.000 0.492 297 L N 0.434 121.727 121.223 0.117 0.000 2.046 297 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 297 L C 2.327 179.284 176.870 0.144 0.000 1.077 297 L CA 1.199 56.099 54.840 0.099 0.000 0.747 297 L CB -0.615 41.495 42.059 0.086 0.000 0.896 297 L HN 0.236 nan 8.230 nan 0.000 0.432 298 V N -0.498 119.436 119.914 0.033 0.000 2.343 298 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 298 V C 2.580 178.609 176.094 -0.107 0.000 1.051 298 V CA 1.918 64.219 62.300 0.003 0.000 1.036 298 V CB -0.565 31.108 31.823 -0.251 0.000 0.654 298 V HN 0.422 nan 8.190 nan 0.000 0.451 299 L N -0.307 120.757 121.223 -0.265 0.000 2.046 299 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 299 L C 2.637 179.263 176.870 -0.407 0.000 1.077 299 L CA 1.909 56.398 54.840 -0.584 0.000 0.747 299 L CB -0.587 40.896 42.059 -0.961 0.000 0.896 299 L HN 0.314 nan 8.230 nan 0.000 0.432 300 K N 0.091 120.412 120.400 -0.131 0.000 1.991 300 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 300 K C 2.022 178.616 176.600 -0.010 0.000 1.049 300 K CA 1.796 58.092 56.287 0.015 0.000 0.932 300 K CB -0.129 32.434 32.500 0.106 0.000 0.717 300 K HN 0.066 nan 8.250 nan 0.000 0.441 301 V N 1.731 121.643 119.914 -0.003 0.000 2.392 301 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 301 V C 2.077 178.139 176.094 -0.054 0.000 1.059 301 V CA 1.557 63.828 62.300 -0.049 0.000 1.051 301 V CB -0.279 31.482 31.823 -0.104 0.000 0.658 301 V HN 0.347 nan 8.190 nan 0.000 0.455 302 L N 0.503 121.687 121.223 -0.065 0.000 2.592 302 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 302 L C 1.262 178.083 176.870 -0.082 0.000 1.127 302 L CA 0.739 55.521 54.840 -0.096 0.000 0.884 302 L CB -0.763 41.187 42.059 -0.181 0.000 1.065 302 L HN 0.672 nan 8.230 nan 0.000 0.457 303 T N -3.308 111.220 114.554 -0.044 0.000 3.795 303 T HA -0.328 4.022 4.350 -0.000 0.000 0.370 303 T C 0.400 175.208 174.700 0.180 0.000 0.761 303 T CA 0.615 62.765 62.100 0.083 0.000 1.923 303 T CB -2.736 66.175 68.868 0.072 0.000 1.795 303 T HN 0.360 nan 8.240 nan 0.000 0.762 304 F N -1.192 118.710 119.950 -0.080 0.000 3.059 304 F HA -0.180 4.347 4.527 -0.000 0.000 0.290 304 F C 0.726 176.465 175.800 -0.103 0.000 0.786 304 F CA 1.389 59.333 58.000 -0.094 0.000 1.060 304 F CB -1.379 37.587 39.000 -0.056 0.000 1.327 304 F HN 0.526 nan 8.300 nan 0.000 0.409 305 D N 1.840 122.234 120.400 -0.010 0.000 2.558 305 D HA 0.258 4.898 4.640 -0.000 0.000 0.221 305 D C 1.319 177.534 176.300 -0.143 0.000 1.143 305 D CA -0.010 53.971 54.000 -0.031 0.000 1.010 305 D CB 0.152 40.945 40.800 -0.012 0.000 1.068 305 D HN 0.348 nan 8.370 nan 0.000 0.511 306 L N 0.232 121.332 121.223 -0.205 0.000 2.416 306 L HA 0.132 4.472 4.340 -0.000 0.000 0.216 306 L C 1.559 178.146 176.870 -0.471 0.000 1.098 306 L CA 0.132 54.732 54.840 -0.400 0.000 0.840 306 L CB 0.068 41.823 42.059 -0.508 0.000 0.981 306 L HN 0.131 nan 8.230 nan 0.000 0.462 307 A N 1.493 124.119 122.820 -0.323 0.000 3.051 307 A HA 0.502 4.822 4.320 -0.000 0.000 0.257 307 A C 0.745 178.290 177.584 -0.066 0.000 1.785 307 A CA -0.068 51.855 52.037 -0.191 0.000 1.420 307 A CB -0.865 18.245 19.000 0.182 0.000 1.063 307 A HN 0.237 nan 8.150 nan 0.000 0.630 308 A N 1.980 124.750 122.820 -0.083 0.000 2.340 308 A HA 0.664 4.984 4.320 -0.000 0.000 0.268 308 A C -2.637 174.933 177.584 -0.023 0.000 1.100 308 A CA -1.570 50.457 52.037 -0.018 0.000 0.803 308 A CB 0.110 19.134 19.000 0.040 0.000 1.043 308 A HN 0.421 nan 8.150 nan 0.000 0.488 309 P HA 0.330 nan 4.420 nan 0.000 0.280 309 P C -0.189 177.132 177.300 0.035 0.000 1.244 309 P CA 0.135 63.220 63.100 -0.026 0.000 0.784 309 P CB 1.208 32.929 31.700 0.036 0.000 0.913 310 T N -1.515 113.035 114.554 -0.007 0.000 2.930 310 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 310 T C 1.041 175.762 174.700 0.036 0.000 1.052 310 T CA -0.728 61.385 62.100 0.023 0.000 1.017 310 T CB 0.661 69.498 68.868 -0.051 0.000 1.137 310 T HN -0.054 nan 8.240 nan 0.000 0.511 311 V N 1.633 121.568 119.914 0.035 0.000 2.324 311 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 311 V C 2.818 178.817 176.094 -0.159 0.000 1.060 311 V CA 2.493 64.802 62.300 0.014 0.000 1.042 311 V CB -1.294 30.556 31.823 0.045 0.000 0.650 311 V HN 0.979 nan 8.190 nan 0.000 0.450 312 N N -0.019 118.414 118.700 -0.445 0.000 2.061 312 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 312 N C 1.924 177.263 175.510 -0.284 0.000 1.030 312 N CA 1.991 54.785 53.050 -0.428 0.000 0.856 312 N CB -0.210 37.934 38.487 -0.571 0.000 1.023 312 N HN 0.589 nan 8.380 nan 0.000 0.424 313 Q N -1.404 118.233 119.800 -0.271 0.000 2.084 313 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 313 Q C 1.732 177.457 176.000 -0.459 0.000 0.978 313 Q CA 1.359 56.967 55.803 -0.325 0.000 0.844 313 Q CB -0.183 28.334 28.738 -0.367 0.000 0.898 313 Q HN 0.410 nan 8.270 nan 0.000 0.426 314 F N 0.359 120.094 119.950 -0.359 0.000 2.234 314 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 314 F C 1.938 177.140 175.800 -0.996 0.000 1.087 314 F CA 0.886 58.513 58.000 -0.622 0.000 1.340 314 F CB -0.167 38.529 39.000 -0.507 0.000 1.031 314 F HN 0.038 nan 8.300 nan 0.000 0.500 315 L N -0.911 119.993 121.223 -0.532 0.000 2.093 315 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 315 L C 2.328 178.608 176.870 -0.984 0.000 1.085 315 L CA 1.434 55.848 54.840 -0.710 0.000 0.755 315 L CB -0.881 40.872 42.059 -0.511 0.000 0.904 315 L HN 0.121 nan 8.230 nan 0.000 0.435 316 T N -1.163 113.064 114.554 -0.545 0.000 2.746 316 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 316 T C 1.894 176.524 174.700 -0.117 0.000 1.039 316 T CA 0.993 62.944 62.100 -0.249 0.000 1.142 316 T CB -0.053 68.756 68.868 -0.099 0.000 0.866 316 T HN 0.297 nan 8.240 nan 0.000 0.444 317 Q N 0.100 119.798 119.800 -0.171 0.000 2.119 317 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 317 Q C 2.076 178.205 176.000 0.215 0.000 0.972 317 Q CA 1.275 57.117 55.803 0.066 0.000 0.847 317 Q CB -0.459 28.267 28.738 -0.021 0.000 0.903 317 Q HN 0.609 nan 8.270 nan 0.000 0.433 318 Y N -0.592 119.646 120.300 -0.104 0.000 2.314 318 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 318 Y C 2.024 177.823 175.900 -0.168 0.000 1.129 318 Y CA -0.154 57.779 58.100 -0.278 0.000 1.201 318 Y CB -0.752 37.359 38.460 -0.582 0.000 0.999 318 Y HN 0.027 nan 8.280 nan 0.000 0.541 319 F N -0.165 119.815 119.950 0.050 0.000 2.408 319 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 319 F C 1.946 177.809 175.800 0.105 0.000 1.090 319 F CA 0.469 58.532 58.000 0.106 0.000 1.427 319 F CB -1.218 37.872 39.000 0.149 0.000 1.070 319 F HN 0.070 nan 8.300 nan 0.000 0.549 320 L N -1.301 120.090 121.223 0.280 0.000 2.313 320 L HA -0.109 4.231 4.340 -0.000 0.000 0.214 320 L C 1.572 178.424 176.870 -0.031 0.000 1.119 320 L CA 0.826 55.715 54.840 0.083 0.000 0.809 320 L CB -0.654 41.373 42.059 -0.053 0.000 0.933 320 L HN 0.208 nan 8.230 nan 0.000 0.449 321 H N 0.088 119.184 119.070 0.044 0.000 2.567 321 H HA 0.130 4.686 4.556 -0.000 0.000 0.294 321 H C 0.277 175.645 175.328 0.068 0.000 1.050 321 H CA -0.042 56.008 56.048 0.004 0.000 1.168 321 H CB 0.457 30.175 29.762 -0.074 0.000 1.422 321 H HN 0.359 nan 8.280 nan 0.000 0.562 322 Q N 1.734 121.663 119.800 0.215 0.000 2.421 322 Q HA 0.070 4.410 4.340 -0.000 0.000 0.242 322 Q C 0.536 176.614 176.000 0.130 0.000 1.024 322 Q CA -0.399 55.564 55.803 0.267 0.000 0.891 322 Q CB 0.866 29.813 28.738 0.349 0.000 1.222 322 Q HN 0.432 nan 8.270 nan 0.000 0.483 323 Q N 2.757 122.617 119.800 0.099 0.000 1.858 323 Q HA -0.131 4.209 4.340 -0.000 0.000 0.240 323 Q C -1.247 174.776 176.000 0.038 0.000 1.014 323 Q CA 1.209 57.040 55.803 0.047 0.000 0.884 323 Q CB -0.961 27.801 28.738 0.040 0.000 0.957 323 Q HN 0.560 nan 8.270 nan 0.000 0.419 324 P HA 0.202 nan 4.420 nan 0.000 0.266 324 P C -1.639 175.673 177.300 0.021 0.000 1.586 324 P CA -0.057 63.054 63.100 0.018 0.000 1.088 324 P CB 0.743 32.448 31.700 0.008 0.000 1.584 325 A N 3.553 126.386 122.820 0.021 0.000 2.550 325 A HA 0.004 4.324 4.320 -0.000 0.000 0.263 325 A C 0.539 178.110 177.584 -0.022 0.000 1.065 325 A CA 0.329 52.373 52.037 0.011 0.000 0.786 325 A CB -0.663 18.341 19.000 0.007 0.000 0.985 325 A HN 0.482 nan 8.150 nan 0.000 0.518 326 N N 2.377 121.053 118.700 -0.040 0.000 2.417 326 N HA 0.156 4.896 4.740 -0.000 0.000 0.274 326 N C 1.020 176.476 175.510 -0.089 0.000 0.987 326 N CA -0.130 52.882 53.050 -0.063 0.000 0.912 326 N CB 1.391 39.845 38.487 -0.056 0.000 1.177 326 N HN 0.688 nan 8.380 nan 0.000 0.490 327 C N 3.686 122.933 119.300 -0.089 0.000 2.422 327 C HA 0.078 4.538 4.460 -0.000 0.000 0.279 327 C C 2.031 177.029 174.990 0.014 0.000 1.305 327 C CA 0.439 59.434 59.018 -0.040 0.000 1.757 327 C CB -0.577 27.152 27.740 -0.019 0.000 1.962 327 C HN 0.711 nan 8.230 nan 0.000 0.499 328 K N 1.041 121.390 120.400 -0.085 0.000 2.103 328 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 328 K C 2.151 178.784 176.600 0.054 0.000 1.052 328 K CA 1.320 57.617 56.287 0.017 0.000 0.945 328 K CB -0.184 32.283 32.500 -0.056 0.000 0.722 328 K HN 0.475 nan 8.250 nan 0.000 0.443 329 V N 1.716 121.624 119.914 -0.010 0.000 2.358 329 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 329 V C 1.958 178.066 176.094 0.024 0.000 1.047 329 V CA 1.733 64.025 62.300 -0.014 0.000 1.035 329 V CB -0.345 31.438 31.823 -0.067 0.000 0.658 329 V HN 0.323 nan 8.190 nan 0.000 0.452 330 E N -0.063 120.084 120.200 -0.089 0.000 2.077 330 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 330 E C 2.435 179.157 176.600 0.203 0.000 0.989 330 E CA 1.588 57.874 56.400 -0.189 0.000 0.800 330 E CB -0.175 29.255 29.700 -0.449 0.000 0.746 330 E HN 0.508 nan 8.360 nan 0.000 0.452 331 S N 0.832 116.681 115.700 0.250 0.000 2.368 331 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 331 S C 1.859 176.627 174.600 0.279 0.000 1.030 331 S CA 0.644 59.069 58.200 0.375 0.000 0.999 331 S CB -0.165 63.314 63.200 0.464 0.000 0.844 331 S HN 0.136 nan 8.310 nan 0.000 0.459 332 L N 1.843 123.182 121.223 0.192 0.000 2.093 332 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 332 L C 2.306 179.236 176.870 0.100 0.000 1.085 332 L CA 1.689 56.601 54.840 0.120 0.000 0.755 332 L CB -1.048 41.057 42.059 0.076 0.000 0.904 332 L HN 0.240 nan 8.230 nan 0.000 0.435 333 A N -1.006 121.925 122.820 0.185 0.000 1.898 333 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 333 A C 2.200 179.886 177.584 0.171 0.000 1.181 333 A CA 1.890 54.070 52.037 0.239 0.000 0.620 333 A CB -0.484 18.848 19.000 0.553 0.000 0.819 333 A HN 0.429 nan 8.150 nan 0.000 0.442 334 M N -1.570 118.168 119.600 0.230 0.000 2.086 334 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 334 M C 2.115 178.332 176.300 -0.138 0.000 1.067 334 M CA 1.348 56.742 55.300 0.156 0.000 1.116 334 M CB -1.431 31.355 32.600 0.310 0.000 1.348 334 M HN 0.559 nan 8.290 nan 0.000 0.407 335 F N 1.377 120.962 119.950 -0.608 0.000 2.069 335 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 335 F C 2.087 177.547 175.800 -0.567 0.000 1.113 335 F CA 1.614 58.959 58.000 -1.092 0.000 1.214 335 F CB -0.659 37.768 39.000 -0.955 0.000 0.978 335 F HN 0.025 nan 8.300 nan 0.000 0.474 336 L N -0.077 120.824 121.223 -0.537 0.000 2.046 336 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 336 L C 2.812 179.422 176.870 -0.434 0.000 1.077 336 L CA 1.426 55.923 54.840 -0.571 0.000 0.747 336 L CB -1.709 40.137 42.059 -0.356 0.000 0.896 336 L HN 0.367 nan 8.230 nan 0.000 0.432 337 G N -0.655 107.996 108.800 -0.248 0.000 2.422 337 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G C 1.494 176.310 174.900 -0.141 0.000 1.146 337 G CA 0.705 45.722 45.100 -0.138 0.000 0.769 337 G HN 0.407 nan 8.290 nan 0.000 0.547 338 E N -0.226 119.854 120.200 -0.200 0.000 2.152 338 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 338 E C 2.494 178.890 176.600 -0.340 0.000 0.983 338 E CA 0.178 56.443 56.400 -0.225 0.000 0.818 338 E CB -0.139 29.469 29.700 -0.154 0.000 0.758 338 E HN 0.430 nan 8.360 nan 0.000 0.467 339 L N 0.698 121.625 121.223 -0.494 0.000 2.131 339 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 339 L C 2.630 179.260 176.870 -0.400 0.000 1.092 339 L CA 1.278 55.830 54.840 -0.479 0.000 0.759 339 L CB -0.489 41.196 42.059 -0.623 0.000 0.903 339 L HN 0.241 nan 8.230 nan 0.000 0.435 340 S N -0.005 115.383 115.700 -0.521 0.000 2.442 340 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 340 S C 1.866 176.309 174.600 -0.262 0.000 1.007 340 S CA 0.726 58.489 58.200 -0.728 0.000 0.965 340 S CB -0.535 62.110 63.200 -0.926 0.000 0.773 340 S HN 0.419 nan 8.310 nan 0.000 0.504 341 L N 0.533 121.629 121.223 -0.212 0.000 2.201 341 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 341 L C 2.389 179.231 176.870 -0.047 0.000 1.105 341 L CA 0.628 55.393 54.840 -0.126 0.000 0.775 341 L CB -0.589 41.333 42.059 -0.228 0.000 0.913 341 L HN 0.314 nan 8.230 nan 0.000 0.440 342 I N -0.470 120.061 120.570 -0.066 0.000 2.315 342 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 342 I C 0.419 176.587 176.117 0.085 0.000 1.117 342 I CA 1.248 62.538 61.300 -0.016 0.000 1.404 342 I CB -0.599 37.325 38.000 -0.127 0.000 1.071 342 I HN 0.217 nan 8.210 nan 0.000 0.419 343 D N 1.342 121.836 120.400 0.157 0.000 2.454 343 D HA 0.348 4.988 4.640 -0.000 0.000 0.225 343 D C 1.163 177.570 176.300 0.179 0.000 1.081 343 D CA -0.010 54.110 54.000 0.199 0.000 0.864 343 D CB 1.959 42.916 40.800 0.261 0.000 1.040 343 D HN -0.004 nan 8.370 nan 0.000 0.517 344 A N 2.515 125.391 122.820 0.093 0.000 1.948 344 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 344 A C 1.032 178.606 177.584 -0.017 0.000 1.177 344 A CA 1.290 53.350 52.037 0.039 0.000 0.636 344 A CB 0.009 18.984 19.000 -0.043 0.000 0.815 344 A HN 0.422 nan 8.150 nan 0.000 0.449 345 D N -1.466 118.909 120.400 -0.041 0.000 2.303 345 D HA 0.375 5.015 4.640 -0.000 0.000 0.236 345 D C -2.068 174.145 176.300 -0.146 0.000 1.068 345 D CA -2.037 51.898 54.000 -0.109 0.000 0.830 345 D CB 1.729 42.470 40.800 -0.098 0.000 1.109 345 D HN 0.092 nan 8.370 nan 0.000 0.496 346 P HA 0.045 nan 4.420 nan 0.000 0.267 346 P C 0.570 177.659 177.300 -0.351 0.000 1.289 346 P CA -0.008 62.882 63.100 -0.349 0.000 0.866 346 P CB 0.164 31.658 31.700 -0.344 0.000 1.309 347 Y N -0.056 120.300 120.300 0.092 0.000 2.403 347 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 347 Y C 2.164 178.115 175.900 0.085 0.000 1.143 347 Y CA 0.566 58.770 58.100 0.173 0.000 1.257 347 Y CB -1.186 37.348 38.460 0.124 0.000 0.984 347 Y HN -0.099 nan 8.280 nan 0.000 0.550 348 L N 0.866 122.142 121.223 0.088 0.000 2.353 348 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 348 L C 2.075 178.930 176.870 -0.024 0.000 1.133 348 L CA 1.598 56.469 54.840 0.052 0.000 0.798 348 L CB -0.652 41.411 42.059 0.007 0.000 0.922 348 L HN 0.309 nan 8.230 nan 0.000 0.445 349 K N -2.781 117.518 120.400 -0.168 0.000 2.404 349 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 349 K C -0.553 175.850 176.600 -0.328 0.000 1.023 349 K CA -0.068 56.050 56.287 -0.281 0.000 1.094 349 K CB 0.039 32.294 32.500 -0.408 0.000 0.841 349 K HN 0.037 nan 8.250 nan 0.000 0.523 350 Y N 1.177 121.478 120.300 0.002 0.000 2.446 350 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 350 Y C 0.188 176.084 175.900 -0.007 0.000 1.055 350 Y CA -1.373 56.720 58.100 -0.011 0.000 1.101 350 Y CB 1.329 39.803 38.460 0.023 0.000 1.221 350 Y HN -0.168 nan 8.280 nan 0.000 0.460 351 L N 4.435 125.737 121.223 0.130 0.000 2.418 351 L HA 0.231 4.571 4.340 -0.000 0.000 0.265 351 L C -1.508 175.366 176.870 0.005 0.000 1.143 351 L CA -1.612 53.252 54.840 0.041 0.000 0.809 351 L CB 0.820 42.871 42.059 -0.013 0.000 1.124 351 L HN 0.455 nan 8.230 nan 0.000 0.456 352 P HA -0.221 nan 4.420 nan 0.000 0.216 352 P C 1.633 178.842 177.300 -0.153 0.000 1.157 352 P CA 1.677 64.788 63.100 0.019 0.000 0.880 352 P CB 0.125 31.923 31.700 0.164 0.000 0.791 353 S N -1.436 113.909 115.700 -0.591 0.000 2.400 353 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 353 S C 1.954 176.517 174.600 -0.061 0.000 1.025 353 S CA 1.613 59.340 58.200 -0.788 0.000 0.993 353 S CB -1.684 60.875 63.200 -1.069 0.000 0.808 353 S HN -0.030 nan 8.310 nan 0.000 0.478 354 V N 1.897 121.725 119.914 -0.145 0.000 2.346 354 V HA 0.001 4.121 4.120 -0.000 0.000 0.244 354 V C 2.462 178.429 176.094 -0.212 0.000 1.037 354 V CA 1.451 63.580 62.300 -0.284 0.000 1.029 354 V CB -0.666 30.953 31.823 -0.340 0.000 0.663 354 V HN 0.473 nan 8.190 nan 0.000 0.454 355 I N 0.748 121.242 120.570 -0.126 0.000 2.163 355 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 355 I C 2.706 178.800 176.117 -0.038 0.000 1.085 355 I CA 1.640 62.875 61.300 -0.108 0.000 1.347 355 I CB -0.617 37.359 38.000 -0.040 0.000 1.044 355 I HN 0.305 nan 8.210 nan 0.000 0.408 356 A N 1.012 123.863 122.820 0.053 0.000 1.908 356 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 356 A C 2.445 180.251 177.584 0.370 0.000 1.181 356 A CA 1.971 54.126 52.037 0.198 0.000 0.627 356 A CB -1.459 17.652 19.000 0.185 0.000 0.818 356 A HN 0.473 nan 8.150 nan 0.000 0.445 357 G N -0.449 108.510 108.800 0.265 0.000 2.459 357 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 357 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 357 G C 1.793 176.553 174.900 -0.233 0.000 1.183 357 G CA 1.719 46.728 45.100 -0.152 0.000 0.776 357 G HN 0.838 nan 8.290 nan 0.000 0.552 358 A N 1.171 123.867 122.820 -0.206 0.000 1.877 358 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 358 A C 2.860 180.460 177.584 0.027 0.000 1.186 358 A CA 2.437 54.392 52.037 -0.137 0.000 0.620 358 A CB -0.938 17.950 19.000 -0.187 0.000 0.822 358 A HN 0.895 nan 8.150 nan 0.000 0.443 359 A N -1.163 121.687 122.820 0.049 0.000 1.908 359 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 359 A C 2.065 179.784 177.584 0.225 0.000 1.181 359 A CA 1.803 53.889 52.037 0.080 0.000 0.627 359 A CB -0.772 18.265 19.000 0.062 0.000 0.818 359 A HN 0.666 nan 8.150 nan 0.000 0.445 360 F N 0.105 120.199 119.950 0.239 0.000 2.102 360 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 360 F C 2.241 178.251 175.800 0.349 0.000 1.105 360 F CA 2.291 60.525 58.000 0.389 0.000 1.239 360 F CB -0.717 38.640 39.000 0.595 0.000 0.991 360 F HN 0.519 nan 8.300 nan 0.000 0.474 361 H N -0.328 118.883 119.070 0.235 0.000 2.293 361 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 361 H C 2.118 177.472 175.328 0.043 0.000 1.082 361 H CA 2.345 58.463 56.048 0.116 0.000 1.308 361 H CB -0.697 29.099 29.762 0.058 0.000 1.375 361 H HN 0.286 nan 8.280 nan 0.000 0.495 362 L N 0.434 121.624 121.223 -0.055 0.000 2.042 362 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 362 L C 2.444 179.291 176.870 -0.037 0.000 1.076 362 L CA 2.042 56.845 54.840 -0.062 0.000 0.749 362 L CB -1.325 40.750 42.059 0.026 0.000 0.893 362 L HN 0.457 nan 8.230 nan 0.000 0.432 363 A N -0.881 121.910 122.820 -0.048 0.000 1.855 363 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 363 A C 2.227 179.757 177.584 -0.090 0.000 1.191 363 A CA 1.722 53.736 52.037 -0.038 0.000 0.613 363 A CB -1.075 17.933 19.000 0.013 0.000 0.829 363 A HN 0.439 nan 8.150 nan 0.000 0.442 364 L N -1.602 119.494 121.223 -0.212 0.000 2.042 364 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 364 L C 2.301 179.094 176.870 -0.129 0.000 1.076 364 L CA 2.382 57.079 54.840 -0.239 0.000 0.749 364 L CB -0.906 40.907 42.059 -0.409 0.000 0.893 364 L HN 0.525 nan 8.230 nan 0.000 0.432 365 Y N -0.161 119.951 120.300 -0.313 0.000 2.200 365 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 365 Y C 2.462 178.283 175.900 -0.131 0.000 1.137 365 Y CA 2.196 60.137 58.100 -0.265 0.000 1.163 365 Y CB -0.656 37.535 38.460 -0.448 0.000 0.988 365 Y HN 0.202 nan 8.280 nan 0.000 0.518 366 T N -0.778 113.732 114.554 -0.073 0.000 2.821 366 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 366 T C 1.997 176.647 174.700 -0.085 0.000 1.046 366 T CA 1.627 63.690 62.100 -0.060 0.000 1.139 366 T CB -0.500 68.450 68.868 0.138 0.000 0.871 366 T HN 0.172 nan 8.240 nan 0.000 0.454 367 V N 1.443 121.315 119.914 -0.069 0.000 2.500 367 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 367 V C 2.597 178.639 176.094 -0.087 0.000 1.039 367 V CA 1.829 64.092 62.300 -0.061 0.000 1.053 367 V CB -0.312 31.487 31.823 -0.040 0.000 0.695 367 V HN 0.674 nan 8.190 nan 0.000 0.463 368 T N -3.666 110.826 114.554 -0.104 0.000 3.040 368 T HA 0.362 4.712 4.350 -0.000 0.000 0.266 368 T C 1.494 176.128 174.700 -0.109 0.000 1.005 368 T CA 0.928 62.974 62.100 -0.090 0.000 0.906 368 T CB 0.873 69.705 68.868 -0.060 0.000 1.082 368 T HN 0.842 nan 8.240 nan 0.000 0.531 369 G N 1.478 110.159 108.800 -0.199 0.000 2.189 369 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 369 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 369 G C 0.039 174.932 174.900 -0.012 0.000 0.975 369 G CA 0.619 45.568 45.100 -0.252 0.000 0.644 369 G HN 0.710 nan 8.290 nan 0.000 0.537 370 Q N -0.023 119.793 119.800 0.027 0.000 2.407 370 Q HA 0.666 5.006 4.340 -0.000 0.000 0.214 370 Q C 0.133 176.247 176.000 0.191 0.000 1.043 370 Q CA 0.258 56.121 55.803 0.100 0.000 0.983 370 Q CB 0.959 29.728 28.738 0.052 0.000 1.211 370 Q HN 0.313 nan 8.270 nan 0.000 0.564 371 S N -0.909 114.928 115.700 0.228 0.000 2.667 371 S HA 0.256 4.726 4.470 -0.000 0.000 0.292 371 S C -1.385 173.480 174.600 0.441 0.000 1.126 371 S CA -0.851 57.581 58.200 0.387 0.000 0.881 371 S CB 0.788 64.234 63.200 0.409 0.000 1.132 371 S HN 0.644 nan 8.310 nan 0.000 0.492 372 W N 5.578 127.133 121.300 0.424 0.000 2.639 372 W HA -0.021 4.639 4.660 -0.000 0.000 0.361 372 W C -2.430 174.187 176.519 0.164 0.000 1.204 372 W CA -0.606 56.893 57.345 0.256 0.000 1.221 372 W CB -0.023 29.479 29.460 0.070 0.000 1.261 372 W HN 0.331 nan 8.180 nan 0.000 0.586 373 P HA -0.130 nan 4.420 nan 0.000 0.269 373 P C 0.362 177.497 177.300 -0.274 0.000 1.209 373 P CA 0.493 63.515 63.100 -0.129 0.000 0.776 373 P CB 0.988 32.656 31.700 -0.053 0.000 0.876 374 E N 2.479 122.608 120.200 -0.118 0.000 2.118 374 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 374 E C 1.899 178.415 176.600 -0.140 0.000 0.992 374 E CA 2.198 58.538 56.400 -0.099 0.000 0.804 374 E CB -0.706 28.974 29.700 -0.032 0.000 0.741 374 E HN 0.507 nan 8.360 nan 0.000 0.458 375 S N -0.161 115.468 115.700 -0.119 0.000 2.382 375 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 375 S C 2.092 176.545 174.600 -0.246 0.000 1.027 375 S CA 1.208 59.365 58.200 -0.072 0.000 0.991 375 S CB -0.554 62.700 63.200 0.090 0.000 0.823 375 S HN 0.327 nan 8.310 nan 0.000 0.469 376 L N 0.508 121.434 121.223 -0.496 0.000 2.240 376 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 376 L C 2.445 178.963 176.870 -0.588 0.000 1.106 376 L CA 0.667 55.018 54.840 -0.815 0.000 0.793 376 L CB -0.452 40.739 42.059 -1.446 0.000 0.927 376 L HN 0.325 nan 8.230 nan 0.000 0.446 377 I N -0.441 119.866 120.570 -0.437 0.000 2.179 377 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 377 I C 2.712 178.785 176.117 -0.074 0.000 1.088 377 I CA 1.275 62.529 61.300 -0.077 0.000 1.357 377 I CB -0.274 37.723 38.000 -0.004 0.000 1.051 377 I HN 0.219 nan 8.210 nan 0.000 0.409 378 R N 0.699 121.130 120.500 -0.115 0.000 2.081 378 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 378 R C 2.357 178.581 176.300 -0.126 0.000 1.131 378 R CA 1.378 57.427 56.100 -0.084 0.000 0.960 378 R CB -0.342 29.922 30.300 -0.059 0.000 0.856 378 R HN 0.320 nan 8.270 nan 0.000 0.436 379 K N 0.545 120.810 120.400 -0.224 0.000 2.026 379 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 379 K C 2.001 178.400 176.600 -0.335 0.000 1.048 379 K CA 2.049 58.144 56.287 -0.321 0.000 0.929 379 K CB -0.035 32.132 32.500 -0.555 0.000 0.713 379 K HN 0.276 nan 8.250 nan 0.000 0.439 380 T N -3.948 110.429 114.554 -0.294 0.000 3.044 380 T HA 0.188 4.538 4.350 -0.000 0.000 0.255 380 T C 1.445 175.932 174.700 -0.354 0.000 1.073 380 T CA 0.749 62.675 62.100 -0.289 0.000 1.125 380 T CB 0.259 68.959 68.868 -0.281 0.000 0.908 380 T HN 0.449 nan 8.240 nan 0.000 0.480 381 G N 0.604 109.319 108.800 -0.141 0.000 2.179 381 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 381 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 381 G C -0.234 174.739 174.900 0.121 0.000 0.977 381 G CA 0.151 45.232 45.100 -0.032 0.000 0.641 381 G HN 0.587 nan 8.290 nan 0.000 0.533 382 Y N 2.116 122.504 120.300 0.147 0.000 2.316 382 Y HA 0.570 5.120 4.550 -0.000 0.000 0.331 382 Y C 1.288 177.305 175.900 0.196 0.000 1.083 382 Y CA -0.742 57.424 58.100 0.111 0.000 1.206 382 Y CB 0.956 39.438 38.460 0.037 0.000 1.195 382 Y HN 0.312 nan 8.280 nan 0.000 0.497 383 T N -0.483 114.204 114.554 0.221 0.000 2.936 383 T HA 0.292 4.642 4.350 -0.000 0.000 0.282 383 T C 0.903 175.589 174.700 -0.024 0.000 1.003 383 T CA -0.845 61.350 62.100 0.158 0.000 1.005 383 T CB 1.231 70.150 68.868 0.084 0.000 1.097 383 T HN 0.435 nan 8.240 nan 0.000 0.532 384 L N 0.522 121.730 121.223 -0.025 0.000 2.131 384 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 384 L C 2.539 179.280 176.870 -0.215 0.000 1.092 384 L CA 1.860 56.565 54.840 -0.226 0.000 0.759 384 L CB -1.257 40.698 42.059 -0.173 0.000 0.903 384 L HN 0.936 nan 8.230 nan 0.000 0.435 385 E N -0.588 119.544 120.200 -0.114 0.000 2.077 385 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 385 E C 2.325 178.856 176.600 -0.114 0.000 0.989 385 E CA 1.560 57.903 56.400 -0.095 0.000 0.800 385 E CB -0.264 29.408 29.700 -0.046 0.000 0.746 385 E HN 0.638 nan 8.360 nan 0.000 0.452 386 S N -0.361 115.270 115.700 -0.115 0.000 2.423 386 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 386 S C 1.992 176.444 174.600 -0.245 0.000 1.014 386 S CA 0.907 59.023 58.200 -0.140 0.000 0.965 386 S CB -0.393 62.751 63.200 -0.094 0.000 0.785 386 S HN 0.316 nan 8.310 nan 0.000 0.495 387 L N 0.894 121.920 121.223 -0.329 0.000 2.418 387 L HA 0.153 4.493 4.340 -0.000 0.000 0.218 387 L C 2.628 179.314 176.870 -0.307 0.000 1.125 387 L CA 0.574 55.165 54.840 -0.414 0.000 0.835 387 L CB -0.409 41.302 42.059 -0.580 0.000 0.953 387 L HN 0.325 nan 8.230 nan 0.000 0.454 388 K N 1.087 121.348 120.400 -0.231 0.000 2.032 388 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 388 K C -0.477 176.056 176.600 -0.112 0.000 1.054 388 K CA 2.140 58.331 56.287 -0.159 0.000 0.941 388 K CB -0.853 31.578 32.500 -0.115 0.000 0.720 388 K HN 0.140 nan 8.250 nan 0.000 0.449 389 P HA -0.200 nan 4.420 nan 0.000 0.215 389 P C 1.579 178.862 177.300 -0.027 0.000 1.157 389 P CA 1.311 64.413 63.100 0.003 0.000 0.874 389 P CB -0.089 31.656 31.700 0.075 0.000 0.790 390 C N -1.459 117.678 119.300 -0.272 0.000 2.440 390 C HA -0.035 4.425 4.460 -0.000 0.000 0.278 390 C C 2.480 177.288 174.990 -0.303 0.000 1.295 390 C CA 0.344 58.927 59.018 -0.725 0.000 1.738 390 C CB -2.001 25.098 27.740 -1.069 0.000 1.987 390 C HN 0.080 nan 8.230 nan 0.000 0.492 391 L N 0.910 122.005 121.223 -0.213 0.000 2.046 391 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 391 L C 2.422 179.301 176.870 0.015 0.000 1.077 391 L CA 2.100 56.881 54.840 -0.099 0.000 0.747 391 L CB -0.754 41.224 42.059 -0.135 0.000 0.896 391 L HN 0.252 nan 8.230 nan 0.000 0.432 392 M N -1.185 118.421 119.600 0.011 0.000 2.117 392 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 392 M C 1.969 178.327 176.300 0.097 0.000 1.065 392 M CA 1.437 56.782 55.300 0.075 0.000 1.114 392 M CB -1.345 31.279 32.600 0.039 0.000 1.361 392 M HN 0.244 nan 8.290 nan 0.000 0.408 393 D N 0.259 120.700 120.400 0.067 0.000 2.097 393 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 393 D C 2.079 178.497 176.300 0.197 0.000 0.984 393 D CA 0.939 54.989 54.000 0.083 0.000 0.826 393 D CB -0.193 40.630 40.800 0.038 0.000 0.973 393 D HN 0.170 nan 8.370 nan 0.000 0.460 394 L N 0.629 121.987 121.223 0.226 0.000 2.046 394 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 394 L C 2.228 179.255 176.870 0.262 0.000 1.077 394 L CA 1.765 56.747 54.840 0.237 0.000 0.747 394 L CB -0.741 41.367 42.059 0.082 0.000 0.896 394 L HN 0.209 nan 8.230 nan 0.000 0.432 395 H N -1.810 117.343 119.070 0.138 0.000 2.353 395 H HA -0.218 4.338 4.556 -0.000 0.000 0.300 395 H C 2.162 177.587 175.328 0.161 0.000 1.090 395 H CA 1.374 57.528 56.048 0.177 0.000 1.327 395 H CB 0.434 30.268 29.762 0.120 0.000 1.383 395 H HN 0.356 nan 8.280 nan 0.000 0.508 396 Q N 0.116 119.977 119.800 0.102 0.000 2.084 396 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 396 Q C 2.300 178.350 176.000 0.083 0.000 0.978 396 Q CA 2.283 58.088 55.803 0.003 0.000 0.844 396 Q CB -0.255 28.495 28.738 0.020 0.000 0.898 396 Q HN 0.398 nan 8.270 nan 0.000 0.426 397 T N -0.191 114.466 114.554 0.172 0.000 2.746 397 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 397 T C 1.239 176.068 174.700 0.214 0.000 1.039 397 T CA 1.277 63.495 62.100 0.196 0.000 1.142 397 T CB -0.509 68.500 68.868 0.234 0.000 0.866 397 T HN 0.328 nan 8.240 nan 0.000 0.444 398 Y N 1.902 122.247 120.300 0.075 0.000 2.145 398 Y HA -0.012 4.538 4.550 -0.000 0.000 0.286 398 Y C 2.023 177.991 175.900 0.113 0.000 1.145 398 Y CA 0.641 58.801 58.100 0.100 0.000 1.148 398 Y CB -0.930 37.629 38.460 0.165 0.000 0.981 398 Y HN 0.156 nan 8.280 nan 0.000 0.507 399 L N -0.050 121.216 121.223 0.071 0.000 2.046 399 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 399 L C 2.164 179.036 176.870 0.004 0.000 1.077 399 L CA 1.843 56.639 54.840 -0.073 0.000 0.747 399 L CB -0.420 41.543 42.059 -0.159 0.000 0.896 399 L HN 0.078 nan 8.230 nan 0.000 0.432 400 K N -0.337 120.097 120.400 0.057 0.000 2.444 400 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 400 K C 2.041 178.724 176.600 0.138 0.000 1.024 400 K CA 0.489 56.822 56.287 0.076 0.000 1.077 400 K CB 0.099 32.639 32.500 0.068 0.000 0.833 400 K HN 0.198 nan 8.250 nan 0.000 0.517 401 A N 2.784 125.713 122.820 0.180 0.000 1.940 401 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 401 A C -0.529 177.179 177.584 0.206 0.000 1.190 401 A CA 1.529 53.698 52.037 0.219 0.000 0.647 401 A CB -1.386 17.793 19.000 0.299 0.000 0.821 401 A HN 0.171 nan 8.150 nan 0.000 0.457 402 P HA -0.078 nan 4.420 nan 0.000 0.222 402 P C 1.051 178.419 177.300 0.114 0.000 1.147 402 P CA 1.123 64.300 63.100 0.129 0.000 0.790 402 P CB 0.059 31.814 31.700 0.092 0.000 0.780 403 Q N -2.580 117.285 119.800 0.108 0.000 2.392 403 Q HA 0.030 4.370 4.340 -0.000 0.000 0.203 403 Q C 0.627 176.680 176.000 0.088 0.000 0.917 403 Q CA 0.156 56.005 55.803 0.077 0.000 0.939 403 Q CB -0.779 27.984 28.738 0.042 0.000 1.063 403 Q HN 0.374 nan 8.270 nan 0.000 0.516 404 H N -0.417 118.688 119.070 0.057 0.000 2.815 404 H HA 0.148 4.704 4.556 -0.000 0.000 0.350 404 H C 0.858 176.218 175.328 0.054 0.000 1.080 404 H CA 0.638 56.719 56.048 0.055 0.000 1.433 404 H CB 1.265 31.065 29.762 0.063 0.000 1.432 404 H HN 0.193 nan 8.280 nan 0.000 0.592 405 A N 4.685 127.564 122.820 0.098 0.000 1.933 405 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 405 A C 0.956 178.700 177.584 0.266 0.000 1.175 405 A CA 1.014 53.139 52.037 0.146 0.000 0.628 405 A CB -0.049 18.980 19.000 0.048 0.000 0.814 405 A HN 0.675 nan 8.150 nan 0.000 0.444 406 Q N -0.145 119.957 119.800 0.502 0.000 2.274 406 Q HA 0.416 4.756 4.340 -0.000 0.000 0.256 406 Q C 0.181 176.252 176.000 0.120 0.000 0.927 406 Q CA 0.077 56.011 55.803 0.219 0.000 0.939 406 Q CB 1.347 30.155 28.738 0.116 0.000 1.201 406 Q HN 0.382 nan 8.270 nan 0.000 0.426 407 Q N 0.598 120.462 119.800 0.108 0.000 2.164 407 Q HA 0.192 4.532 4.340 -0.000 0.000 0.226 407 Q C 0.697 176.760 176.000 0.105 0.000 0.813 407 Q CA 0.063 55.930 55.803 0.107 0.000 0.978 407 Q CB 0.900 29.706 28.738 0.113 0.000 1.149 407 Q HN 0.550 nan 8.270 nan 0.000 0.489 408 S N 1.104 116.858 115.700 0.090 0.000 2.383 408 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 408 S C 1.923 176.600 174.600 0.128 0.000 1.030 408 S CA 0.952 59.207 58.200 0.092 0.000 1.002 408 S CB -0.049 63.194 63.200 0.072 0.000 0.829 408 S HN 0.350 nan 8.310 nan 0.000 0.467 409 I N 0.958 121.613 120.570 0.142 0.000 2.202 409 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 409 I C 2.683 179.058 176.117 0.431 0.000 1.091 409 I CA 1.107 62.562 61.300 0.259 0.000 1.368 409 I CB -0.317 37.753 38.000 0.116 0.000 1.058 409 I HN 0.175 nan 8.210 nan 0.000 0.410 410 R N 0.553 121.276 120.500 0.372 0.000 2.091 410 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 410 R C 2.267 178.675 176.300 0.179 0.000 1.136 410 R CA 1.219 57.513 56.100 0.324 0.000 0.959 410 R CB -0.222 30.231 30.300 0.254 0.000 0.856 410 R HN 0.347 nan 8.270 nan 0.000 0.437 411 E N 0.757 121.049 120.200 0.153 0.000 2.051 411 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 411 E C 1.814 178.471 176.600 0.095 0.000 0.991 411 E CA 1.082 57.542 56.400 0.100 0.000 0.799 411 E CB -0.162 29.587 29.700 0.082 0.000 0.748 411 E HN 0.292 nan 8.360 nan 0.000 0.449 412 K N 0.080 120.556 120.400 0.125 0.000 2.063 412 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 412 K C 1.489 178.098 176.600 0.015 0.000 1.048 412 K CA 1.164 57.494 56.287 0.073 0.000 0.928 412 K CB -0.185 32.366 32.500 0.086 0.000 0.713 412 K HN 0.096 nan 8.250 nan 0.000 0.442 413 Y N 1.162 121.484 120.300 0.036 0.000 2.477 413 Y HA 0.038 4.588 4.550 -0.000 0.000 0.303 413 Y C 1.097 176.961 175.900 -0.060 0.000 1.202 413 Y CA 0.496 58.562 58.100 -0.055 0.000 1.282 413 Y CB 0.253 38.513 38.460 -0.334 0.000 1.071 413 Y HN 0.166 nan 8.280 nan 0.000 0.510 414 K N -1.599 118.834 120.400 0.056 0.000 2.372 414 K HA 0.161 4.481 4.320 -0.000 0.000 0.200 414 K C -0.209 176.403 176.600 0.021 0.000 1.022 414 K CA -0.184 56.118 56.287 0.026 0.000 1.125 414 K CB 0.139 32.649 32.500 0.017 0.000 0.855 414 K HN -0.025 nan 8.250 nan 0.000 0.524 415 N N 1.279 119.991 118.700 0.019 0.000 2.444 415 N HA 0.061 4.801 4.740 -0.000 0.000 0.255 415 N C 0.462 175.926 175.510 -0.076 0.000 1.255 415 N CA -0.148 52.880 53.050 -0.036 0.000 0.933 415 N CB 1.299 39.740 38.487 -0.075 0.000 1.143 415 N HN -0.005 nan 8.380 nan 0.000 0.453 416 S N 0.626 116.265 115.700 -0.101 0.000 2.399 416 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 416 S C 1.498 175.941 174.600 -0.262 0.000 1.022 416 S CA 1.074 59.205 58.200 -0.115 0.000 0.983 416 S CB -0.167 62.987 63.200 -0.077 0.000 0.803 416 S HN 0.670 nan 8.310 nan 0.000 0.480 417 K N 0.147 120.333 120.400 -0.358 0.000 2.360 417 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 417 K C 0.311 176.420 176.600 -0.819 0.000 1.046 417 K CA 1.335 57.279 56.287 -0.572 0.000 0.940 417 K CB -0.317 31.791 32.500 -0.653 0.000 0.748 417 K HN 0.382 nan 8.250 nan 0.000 0.465 418 Y N 0.798 120.860 120.300 -0.397 0.000 2.696 418 Y HA 0.207 4.757 4.550 -0.000 0.000 0.260 418 Y C -0.393 175.371 175.900 -0.227 0.000 1.165 418 Y CA -0.982 56.919 58.100 -0.332 0.000 1.189 418 Y CB -0.264 38.066 38.460 -0.217 0.000 1.180 418 Y HN 0.152 nan 8.280 nan 0.000 0.538 419 H N -1.324 117.796 119.070 0.084 0.000 2.776 419 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 419 H C 1.704 177.064 175.328 0.054 0.000 1.161 419 H CA 0.765 56.845 56.048 0.053 0.000 1.147 419 H CB -1.695 28.099 29.762 0.054 0.000 1.366 419 H HN 0.611 nan 8.280 nan 0.000 0.397 420 G N 0.001 108.862 108.800 0.102 0.000 2.361 420 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.294 420 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.294 420 G C 1.367 176.290 174.900 0.040 0.000 1.004 420 G CA 1.698 46.835 45.100 0.061 0.000 0.870 420 G HN 1.032 nan 8.290 nan 0.000 0.510 421 V N -1.621 118.333 119.914 0.066 0.000 2.688 421 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 421 V C 2.672 178.664 176.094 -0.171 0.000 1.084 421 V CA 2.700 65.003 62.300 0.005 0.000 1.103 421 V CB -0.755 31.105 31.823 0.061 0.000 0.688 421 V HN 1.277 nan 8.190 nan 0.000 0.480 422 S N -0.134 115.345 115.700 -0.369 0.000 2.555 422 S HA 0.122 4.592 4.470 -0.000 0.000 0.230 422 S C 1.602 176.107 174.600 -0.158 0.000 0.978 422 S CA 1.232 59.059 58.200 -0.622 0.000 0.934 422 S CB -0.591 62.152 63.200 -0.761 0.000 0.766 422 S HN 0.647 nan 8.310 nan 0.000 0.533 423 L N 0.401 121.586 121.223 -0.063 0.000 2.585 423 L HA 0.394 4.734 4.340 -0.000 0.000 0.226 423 L C 0.567 177.455 176.870 0.029 0.000 1.113 423 L CA -0.133 54.708 54.840 0.002 0.000 0.876 423 L CB -0.088 41.975 42.059 0.007 0.000 1.072 423 L HN 0.263 nan 8.230 nan 0.000 0.468 424 L N 0.642 121.894 121.223 0.048 0.000 2.461 424 L HA 0.008 4.348 4.340 -0.000 0.000 0.272 424 L C 0.202 177.119 176.870 0.078 0.000 1.197 424 L CA 0.243 55.127 54.840 0.074 0.000 0.836 424 L CB 0.257 42.384 42.059 0.112 0.000 1.105 424 L HN 0.222 nan 8.230 nan 0.000 0.477 425 N N 3.527 122.244 118.700 0.029 0.000 2.444 425 N HA 0.243 4.983 4.740 -0.000 0.000 0.271 425 N C -2.285 173.176 175.510 -0.081 0.000 1.069 425 N CA -1.244 51.787 53.050 -0.033 0.000 0.965 425 N CB 0.829 39.300 38.487 -0.026 0.000 1.092 425 N HN 0.417 nan 8.380 nan 0.000 0.476 426 P HA 0.157 nan 4.420 nan 0.000 0.274 426 P C -2.641 174.609 177.300 -0.082 0.000 1.231 426 P CA -1.051 61.794 63.100 -0.424 0.000 0.790 426 P CB 0.253 31.297 31.700 -1.093 0.000 0.951 427 P HA 0.152 nan 4.420 nan 0.000 0.274 427 P C 0.681 178.100 177.300 0.198 0.000 1.231 427 P CA -0.027 63.127 63.100 0.089 0.000 0.790 427 P CB 1.306 33.068 31.700 0.104 0.000 0.951 428 E N -0.240 120.043 120.200 0.139 0.000 2.077 428 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 428 E C 0.739 177.487 176.600 0.248 0.000 0.989 428 E CA 1.258 57.745 56.400 0.144 0.000 0.800 428 E CB 0.052 29.800 29.700 0.081 0.000 0.746 428 E HN 0.473 nan 8.360 nan 0.000 0.452 429 T N -1.325 113.367 114.554 0.229 0.000 2.906 429 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 429 T C 0.293 175.087 174.700 0.156 0.000 1.061 429 T CA -0.701 61.536 62.100 0.228 0.000 1.000 429 T CB 1.232 70.185 68.868 0.141 0.000 1.103 429 T HN -0.034 nan 8.240 nan 0.000 0.486 430 L N 2.682 123.926 121.223 0.036 0.000 2.529 430 L HA 0.287 4.627 4.340 -0.000 0.000 0.223 430 L C 1.063 177.839 176.870 -0.156 0.000 1.113 430 L CA 0.216 54.964 54.840 -0.154 0.000 0.861 430 L CB -0.520 41.414 42.059 -0.209 0.000 1.012 430 L HN 0.903 nan 8.230 nan 0.000 0.461 431 N N 1.133 119.827 118.700 -0.010 0.000 2.688 431 N HA -0.206 4.534 4.740 -0.000 0.000 0.258 431 N C -0.472 175.012 175.510 -0.044 0.000 1.016 431 N CA 0.351 53.405 53.050 0.006 0.000 0.747 431 N CB -1.043 37.485 38.487 0.069 0.000 0.895 431 N HN 0.276 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.190 121.223 -0.054 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 432 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502