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 3oui_1_A DATA FIRST_RESID 189 DATA SEQUENCE PALKLALEYI VPCMNKHGIC VVDDFLGKET GQQIGDEVRA LHDTGKFTDG DATA SEQUENCE QXXXXXXXXX XDIRGDKITW IEGKEPGCET IGLLMSSMDD LIRHCNGKLG DATA SEQUENCE SYKINGRTKA MVACYPGNGT GYVRHVDNPX XXXRCVTCIY YLNKDWDAKV DATA SEQUENCE SGGILRIFPE GKAQFADIEP KFDRLLFFWS DRRNPHEVQP AYATRYAITV DATA SEQUENCE WYFD 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 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P C 0.000 177.248 177.300 -0.087 0.000 1.155 189 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 189 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 190 A N 1.720 124.466 122.820 -0.123 0.000 1.917 190 A HA -0.196 4.130 4.320 0.011 0.000 0.219 190 A C 1.872 179.200 177.584 -0.426 0.000 1.182 190 A CA 2.125 54.045 52.037 -0.196 0.000 0.633 190 A CB -0.627 18.285 19.000 -0.147 0.000 0.819 190 A HN 0.638 nan 8.150 nan 0.000 0.448 191 L N -0.141 120.693 121.223 -0.649 0.000 2.010 191 L HA -0.258 4.088 4.340 0.011 0.000 0.219 191 L C 2.182 178.917 176.870 -0.226 0.000 1.077 191 L CA 2.722 57.221 54.840 -0.568 0.000 0.773 191 L CB -0.546 41.337 42.059 -0.294 0.000 0.892 191 L HN 0.415 nan 8.230 nan 0.000 0.436 192 K N -1.161 119.152 120.400 -0.144 0.000 2.044 192 K HA -0.082 4.244 4.320 0.011 0.000 0.204 192 K C 2.060 178.641 176.600 -0.031 0.000 1.049 192 K CA 1.220 57.469 56.287 -0.063 0.000 0.945 192 K CB -0.453 32.023 32.500 -0.040 0.000 0.724 192 K HN 0.253 nan 8.250 nan 0.000 0.440 193 L N 1.556 122.764 121.223 -0.025 0.000 2.012 193 L HA -0.168 4.179 4.340 0.011 0.000 0.210 193 L C 2.241 179.117 176.870 0.011 0.000 1.073 193 L CA 1.854 56.717 54.840 0.039 0.000 0.748 193 L CB -0.682 41.423 42.059 0.076 0.000 0.891 193 L HN 0.144 nan 8.230 nan 0.000 0.431 194 A N -0.707 122.072 122.820 -0.067 0.000 1.858 194 A HA -0.155 4.171 4.320 0.011 0.000 0.216 194 A C 2.256 179.786 177.584 -0.090 0.000 1.190 194 A CA 2.051 54.021 52.037 -0.111 0.000 0.617 194 A CB -0.889 18.062 19.000 -0.082 0.000 0.827 194 A HN 0.474 nan 8.150 nan 0.000 0.443 195 L N -1.147 120.043 121.223 -0.055 0.000 2.131 195 L HA -0.094 4.252 4.340 0.011 0.000 0.206 195 L C 2.416 179.275 176.870 -0.019 0.000 1.087 195 L CA 1.306 56.125 54.840 -0.034 0.000 0.767 195 L CB -0.418 41.630 42.059 -0.017 0.000 0.917 195 L HN 0.475 nan 8.230 nan 0.000 0.441 196 E N -1.757 118.446 120.200 0.006 0.000 2.340 196 E HA -0.118 4.238 4.350 0.011 0.000 0.194 196 E C 1.213 177.878 176.600 0.108 0.000 0.996 196 E CA 0.570 56.994 56.400 0.040 0.000 0.869 196 E CB 0.399 30.122 29.700 0.039 0.000 0.835 196 E HN 0.397 nan 8.360 nan 0.000 0.493 197 Y N -0.093 120.173 120.300 -0.057 0.000 2.886 197 Y HA 0.207 4.763 4.550 0.010 0.000 0.244 197 Y C 1.665 177.510 175.900 -0.091 0.000 1.017 197 Y CA 0.080 58.148 58.100 -0.054 0.000 1.389 197 Y CB -0.135 38.301 38.460 -0.041 0.000 1.477 197 Y HN -0.176 nan 8.280 nan 0.000 0.466 198 I N -0.295 120.067 120.570 -0.348 0.000 2.179 198 I HA -0.258 3.919 4.170 0.011 0.000 0.242 198 I C 2.138 177.990 176.117 -0.441 0.000 1.088 198 I CA 1.474 62.430 61.300 -0.572 0.000 1.357 198 I CB -0.545 37.093 38.000 -0.603 0.000 1.051 198 I HN 0.096 nan 8.210 nan 0.000 0.409 199 V N 1.532 121.281 119.914 -0.275 0.000 2.233 199 V HA -0.173 3.953 4.120 0.011 0.000 0.247 199 V C -0.270 175.743 176.094 -0.135 0.000 1.050 199 V CA 2.260 64.458 62.300 -0.171 0.000 1.010 199 V CB -2.029 29.735 31.823 -0.099 0.000 0.637 199 V HN 0.310 nan 8.190 nan 0.000 0.444 200 P HA -0.147 nan 4.420 nan 0.000 0.217 200 P C 2.002 179.217 177.300 -0.142 0.000 1.150 200 P CA 1.592 64.634 63.100 -0.096 0.000 0.832 200 P CB -0.290 31.376 31.700 -0.057 0.000 0.787 201 C N -0.995 118.162 119.300 -0.239 0.000 2.432 201 C HA -0.098 4.368 4.460 0.011 0.000 0.277 201 C C 2.588 177.481 174.990 -0.162 0.000 1.249 201 C CA 0.891 59.771 59.018 -0.231 0.000 1.725 201 C CB -1.805 25.611 27.740 -0.541 0.000 2.028 201 C HN 0.093 nan 8.230 nan 0.000 0.477 202 M N 1.294 120.759 119.600 -0.224 0.000 2.159 202 M HA -0.087 4.399 4.480 0.011 0.000 0.263 202 M C 1.797 178.172 176.300 0.125 0.000 1.063 202 M CA 1.530 56.725 55.300 -0.173 0.000 1.110 202 M CB -1.693 30.675 32.600 -0.387 0.000 1.374 202 M HN 0.496 nan 8.290 nan 0.000 0.411 203 N N 0.511 119.262 118.700 0.084 0.000 2.120 203 N HA -0.165 4.581 4.740 0.011 0.000 0.188 203 N C 1.720 177.256 175.510 0.043 0.000 1.024 203 N CA 1.269 54.389 53.050 0.116 0.000 0.852 203 N CB -0.319 38.193 38.487 0.042 0.000 1.003 203 N HN 0.445 nan 8.380 nan 0.000 0.424 204 K N -0.611 119.729 120.400 -0.101 0.000 2.098 204 K HA -0.025 4.301 4.320 0.011 0.000 0.203 204 K C 1.114 177.559 176.600 -0.259 0.000 1.051 204 K CA 1.007 57.129 56.287 -0.275 0.000 0.957 204 K CB 0.177 32.344 32.500 -0.555 0.000 0.738 204 K HN 0.243 nan 8.250 nan 0.000 0.447 205 H N -2.081 117.028 119.070 0.065 0.000 2.927 205 H HA 0.224 4.786 4.556 0.011 0.000 0.255 205 H C 1.115 176.508 175.328 0.109 0.000 0.974 205 H CA 0.794 56.880 56.048 0.064 0.000 1.199 205 H CB 1.349 31.123 29.762 0.020 0.000 1.447 205 H HN 0.461 nan 8.280 nan 0.000 0.467 206 G N 1.644 110.582 108.800 0.230 0.000 2.168 206 G HA2 -0.279 3.688 3.960 0.011 0.000 0.263 206 G HA3 -0.279 3.688 3.960 0.011 0.000 0.263 206 G C 0.286 175.190 174.900 0.006 0.000 0.977 206 G CA 0.693 45.919 45.100 0.209 0.000 0.659 206 G HN 0.470 nan 8.290 nan 0.000 0.533 207 I N -0.492 120.101 120.570 0.038 0.000 2.722 207 I HA 0.625 4.802 4.170 0.011 0.000 0.292 207 I C -0.920 175.213 176.117 0.026 0.000 1.267 207 I CA -0.941 60.392 61.300 0.055 0.000 1.036 207 I CB 1.610 39.644 38.000 0.056 0.000 1.281 207 I HN 0.158 nan 8.210 nan 0.000 0.423 208 C N 6.226 125.552 119.300 0.044 0.000 2.701 208 C HA 0.657 5.123 4.460 0.011 0.000 0.336 208 C C -0.629 174.466 174.990 0.176 0.000 1.123 208 C CA -0.801 58.237 59.018 0.033 0.000 1.326 208 C CB 1.239 28.854 27.740 -0.209 0.000 1.833 208 C HN 0.481 nan 8.230 nan 0.000 0.473 209 V N 3.106 123.162 119.914 0.238 0.000 2.459 209 V HA 0.634 4.760 4.120 0.011 0.000 0.295 209 V C -0.435 175.811 176.094 0.254 0.000 1.029 209 V CA -0.392 62.028 62.300 0.200 0.000 0.874 209 V CB 1.814 33.707 31.823 0.117 0.000 0.985 209 V HN 0.689 nan 8.190 nan 0.000 0.438 210 V N 4.064 124.082 119.914 0.173 0.000 2.376 210 V HA 0.417 4.543 4.120 0.011 0.000 0.287 210 V C -0.401 175.748 176.094 0.091 0.000 1.015 210 V CA -0.692 61.682 62.300 0.124 0.000 0.834 210 V CB 1.500 33.401 31.823 0.130 0.000 1.001 210 V HN 0.800 nan 8.190 nan 0.000 0.428 211 D N 3.050 123.489 120.400 0.065 0.000 2.312 211 D HA 0.219 4.865 4.640 0.011 0.000 0.248 211 D C 0.219 176.580 176.300 0.102 0.000 1.086 211 D CA 0.090 54.131 54.000 0.068 0.000 0.948 211 D CB 0.955 41.777 40.800 0.038 0.000 1.162 211 D HN 0.670 nan 8.370 nan 0.000 0.446 212 D N 1.018 121.476 120.400 0.097 0.000 2.697 212 D HA -0.255 4.391 4.640 0.011 0.000 0.235 212 D C 0.813 177.209 176.300 0.161 0.000 1.167 212 D CA 0.241 54.301 54.000 0.100 0.000 0.656 212 D CB -1.032 39.814 40.800 0.076 0.000 1.025 212 D HN 0.348 nan 8.370 nan 0.000 0.419 213 F N 0.373 120.350 119.950 0.046 0.000 2.113 213 F HA -0.033 4.500 4.527 0.010 0.000 0.297 213 F C 1.869 177.684 175.800 0.026 0.000 1.103 213 F CA 1.348 59.385 58.000 0.062 0.000 1.248 213 F CB -0.046 39.030 39.000 0.127 0.000 0.999 213 F HN 0.174 nan 8.300 nan 0.000 0.475 214 L N -0.679 120.436 121.223 -0.180 0.000 2.638 214 L HA 0.381 4.728 4.340 0.011 0.000 0.232 214 L C 0.746 177.545 176.870 -0.118 0.000 1.099 214 L CA 0.227 54.877 54.840 -0.316 0.000 0.883 214 L CB -0.326 41.529 42.059 -0.339 0.000 1.136 214 L HN 0.309 nan 8.230 nan 0.000 0.492 215 G N 1.540 110.324 108.800 -0.026 0.000 2.712 215 G HA2 -0.247 3.719 3.960 0.011 0.000 0.686 215 G HA3 -0.247 3.719 3.960 0.011 0.000 0.686 215 G C 0.477 175.450 174.900 0.122 0.000 1.321 215 G CA 0.032 45.156 45.100 0.041 0.000 0.813 215 G HN 0.327 nan 8.290 nan 0.000 0.599 216 K N 0.055 120.581 120.400 0.211 0.000 2.097 216 K HA -0.076 4.251 4.320 0.011 0.000 0.206 216 K C 1.903 178.675 176.600 0.286 0.000 1.049 216 K CA 2.032 58.545 56.287 0.376 0.000 0.933 216 K CB -0.045 32.610 32.500 0.259 0.000 0.717 216 K HN 0.471 nan 8.250 nan 0.000 0.442 217 E N 1.290 121.580 120.200 0.149 0.000 2.028 217 E HA -0.106 4.251 4.350 0.011 0.000 0.191 217 E C 1.803 178.466 176.600 0.105 0.000 0.988 217 E CA 2.174 58.636 56.400 0.103 0.000 0.799 217 E CB -0.441 29.292 29.700 0.055 0.000 0.755 217 E HN 0.343 nan 8.360 nan 0.000 0.447 218 T N -0.441 114.156 114.554 0.072 0.000 2.777 218 T HA -0.068 4.288 4.350 0.011 0.000 0.266 218 T C 1.733 176.488 174.700 0.092 0.000 1.040 218 T CA 1.281 63.403 62.100 0.037 0.000 1.141 218 T CB -0.796 68.048 68.868 -0.039 0.000 0.868 218 T HN 0.416 nan 8.240 nan 0.000 0.444 219 G N 0.773 109.664 108.800 0.152 0.000 2.440 219 G HA2 -0.261 3.705 3.960 0.011 0.000 0.218 219 G HA3 -0.261 3.705 3.960 0.011 0.000 0.218 219 G C 1.581 176.738 174.900 0.428 0.000 1.154 219 G CA 1.022 46.247 45.100 0.208 0.000 0.767 219 G HN 0.404 nan 8.290 nan 0.000 0.552 220 Q N 0.136 120.215 119.800 0.464 0.000 2.245 220 Q HA 0.066 4.413 4.340 0.011 0.000 0.201 220 Q C 2.537 178.634 176.000 0.162 0.000 0.955 220 Q CA 1.223 57.205 55.803 0.298 0.000 0.870 220 Q CB -0.256 28.566 28.738 0.141 0.000 0.945 220 Q HN 0.625 nan 8.270 nan 0.000 0.461 221 Q N -0.494 119.383 119.800 0.128 0.000 2.124 221 Q HA -0.115 4.231 4.340 0.011 0.000 0.202 221 Q C 1.924 177.966 176.000 0.069 0.000 0.977 221 Q CA 1.494 57.341 55.803 0.074 0.000 0.850 221 Q CB -0.063 28.705 28.738 0.048 0.000 0.901 221 Q HN 0.449 nan 8.270 nan 0.000 0.429 222 I N 0.040 120.667 120.570 0.094 0.000 2.252 222 I HA -0.183 3.993 4.170 0.011 0.000 0.245 222 I C 2.358 178.524 176.117 0.082 0.000 1.102 222 I CA 1.064 62.415 61.300 0.084 0.000 1.385 222 I CB -0.653 37.415 38.000 0.113 0.000 1.064 222 I HN 0.265 nan 8.210 nan 0.000 0.414 223 G N 0.645 109.523 108.800 0.130 0.000 2.476 223 G HA2 -0.298 3.668 3.960 0.011 0.000 0.218 223 G HA3 -0.298 3.668 3.960 0.011 0.000 0.218 223 G C 1.258 176.144 174.900 -0.024 0.000 1.164 223 G CA 1.330 46.469 45.100 0.064 0.000 0.768 223 G HN 0.288 nan 8.290 nan 0.000 0.560 224 D N 0.389 120.799 120.400 0.016 0.000 2.144 224 D HA -0.022 4.624 4.640 0.011 0.000 0.200 224 D C 2.520 178.815 176.300 -0.009 0.000 0.978 224 D CA 0.817 54.817 54.000 -0.001 0.000 0.833 224 D CB -0.231 40.580 40.800 0.018 0.000 0.961 224 D HN 0.487 nan 8.370 nan 0.000 0.470 225 E N 0.125 120.329 120.200 0.006 0.000 2.077 225 E HA -0.115 4.241 4.350 0.011 0.000 0.193 225 E C 2.238 178.848 176.600 0.017 0.000 0.989 225 E CA 0.660 57.070 56.400 0.017 0.000 0.800 225 E CB 0.095 29.810 29.700 0.026 0.000 0.746 225 E HN 0.084 nan 8.360 nan 0.000 0.452 226 V N 1.214 121.117 119.914 -0.019 0.000 2.343 226 V HA -0.251 3.875 4.120 0.011 0.000 0.247 226 V C 2.249 178.276 176.094 -0.111 0.000 1.051 226 V CA 1.728 64.009 62.300 -0.031 0.000 1.036 226 V CB -0.447 31.292 31.823 -0.140 0.000 0.654 226 V HN 0.196 nan 8.190 nan 0.000 0.451 227 R N -0.010 120.367 120.500 -0.206 0.000 2.092 227 R HA -0.092 4.254 4.340 0.011 0.000 0.231 227 R C 2.441 178.732 176.300 -0.015 0.000 1.119 227 R CA 1.377 57.394 56.100 -0.138 0.000 0.970 227 R CB -0.558 29.680 30.300 -0.103 0.000 0.864 227 R HN 0.538 nan 8.270 nan 0.000 0.440 228 A N 1.295 124.112 122.820 -0.005 0.000 1.902 228 A HA -0.138 4.188 4.320 0.011 0.000 0.217 228 A C 2.172 179.773 177.584 0.029 0.000 1.181 228 A CA 1.135 53.179 52.037 0.013 0.000 0.623 228 A CB -0.521 18.491 19.000 0.020 0.000 0.818 228 A HN 0.173 nan 8.150 nan 0.000 0.443 229 L N -1.554 119.715 121.223 0.077 0.000 2.017 229 L HA -0.233 4.114 4.340 0.011 0.000 0.208 229 L C 2.728 179.617 176.870 0.032 0.000 1.073 229 L CA 1.836 56.772 54.840 0.161 0.000 0.745 229 L CB -0.687 41.596 42.059 0.374 0.000 0.894 229 L HN 0.628 nan 8.230 nan 0.000 0.432 230 H N -0.367 118.523 119.070 -0.300 0.000 2.353 230 H HA -0.227 4.329 4.556 -0.000 0.000 0.300 230 H C 1.777 176.936 175.328 -0.281 0.000 1.090 230 H CA 1.966 57.623 56.048 -0.652 0.000 1.327 230 H CB 0.241 29.699 29.762 -0.507 0.000 1.383 230 H HN 0.328 nan 8.280 nan 0.000 0.508 231 D N -0.090 120.202 120.400 -0.179 0.000 2.218 231 D HA -0.119 4.528 4.640 0.011 0.000 0.204 231 D C 1.997 178.211 176.300 -0.144 0.000 0.976 231 D CA 1.741 55.642 54.000 -0.165 0.000 0.853 231 D CB -0.187 40.579 40.800 -0.057 0.000 0.939 231 D HN 0.527 nan 8.370 nan 0.000 0.481 232 T N -4.134 110.360 114.554 -0.100 0.000 3.129 232 T HA 0.280 4.637 4.350 0.011 0.000 0.251 232 T C 1.622 176.289 174.700 -0.055 0.000 1.117 232 T CA 0.569 62.638 62.100 -0.052 0.000 1.034 232 T CB 0.132 68.999 68.868 -0.002 0.000 0.968 232 T HN 0.207 nan 8.240 nan 0.000 0.526 233 G N 1.841 110.573 108.800 -0.114 0.000 2.136 233 G HA2 -0.255 3.712 3.960 0.011 0.000 0.242 233 G HA3 -0.255 3.712 3.960 0.011 0.000 0.242 233 G C 0.811 175.740 174.900 0.048 0.000 0.989 233 G CA 0.292 45.346 45.100 -0.077 0.000 0.682 233 G HN 0.505 nan 8.290 nan 0.000 0.522 234 K N -0.839 119.637 120.400 0.127 0.000 2.365 234 K HA 0.102 4.428 4.320 0.011 0.000 0.199 234 K C 0.674 177.495 176.600 0.368 0.000 1.045 234 K CA 0.327 56.750 56.287 0.227 0.000 0.962 234 K CB 0.038 32.684 32.500 0.242 0.000 0.759 234 K HN 0.374 nan 8.250 nan 0.000 0.469 235 F N 2.011 122.002 119.950 0.068 0.000 2.484 235 F HA 0.026 4.552 4.527 -0.001 0.000 0.360 235 F C 1.453 177.281 175.800 0.046 0.000 1.101 235 F CA -0.744 57.298 58.000 0.070 0.000 1.251 235 F CB 0.296 39.373 39.000 0.127 0.000 1.132 235 F HN -0.088 nan 8.300 nan 0.000 0.570 236 T N -0.868 113.785 114.554 0.165 0.000 2.952 236 T HA 0.392 4.748 4.350 0.011 0.000 0.286 236 T C -0.513 174.228 174.700 0.067 0.000 1.024 236 T CA -1.204 60.959 62.100 0.105 0.000 1.029 236 T CB 1.327 70.246 68.868 0.085 0.000 1.094 236 T HN 0.267 nan 8.240 nan 0.000 0.515 237 D N 0.972 121.399 120.400 0.045 0.000 2.450 237 D HA 0.226 4.873 4.640 0.011 0.000 0.247 237 D C 1.543 177.836 176.300 -0.012 0.000 1.162 237 D CA 0.289 54.295 54.000 0.009 0.000 0.879 237 D CB 1.014 41.815 40.800 0.002 0.000 1.163 237 D HN 0.840 nan 8.370 nan 0.000 0.472 238 G N 2.558 111.324 108.800 -0.057 0.000 2.448 238 G HA2 -0.207 3.759 3.960 0.011 0.000 0.219 238 G HA3 -0.207 3.759 3.960 0.011 0.000 0.219 238 G C 0.823 175.682 174.900 -0.067 0.000 1.127 238 G CA 0.525 45.585 45.100 -0.068 0.000 0.766 238 G HN 0.446 nan 8.290 nan 0.000 0.552 251 I N 0.408 120.938 120.570 -0.066 0.000 3.673 251 I HA 0.285 4.461 4.170 0.011 0.000 0.281 251 I C 0.509 176.487 176.117 -0.232 0.000 1.182 251 I CA 0.081 61.322 61.300 -0.100 0.000 1.391 251 I CB 0.408 38.338 38.000 -0.117 0.000 1.383 251 I HN -0.049 nan 8.210 nan 0.000 0.456 252 R N 0.113 120.433 120.500 -0.301 0.000 2.604 252 R HA 0.589 4.936 4.340 0.011 0.000 0.270 252 R C -0.265 175.922 176.300 -0.188 0.000 1.052 252 R CA -0.602 55.251 56.100 -0.412 0.000 0.902 252 R CB 1.118 30.830 30.300 -0.979 0.000 1.233 252 R HN -0.035 nan 8.270 nan 0.000 0.455 253 G N 1.193 109.956 108.800 -0.062 0.000 3.324 253 G HA2 0.024 3.990 3.960 0.011 0.000 0.251 253 G HA3 0.024 3.990 3.960 0.011 0.000 0.251 253 G C -0.217 174.605 174.900 -0.130 0.000 1.072 253 G CA -0.174 44.909 45.100 -0.029 0.000 0.787 253 G HN 0.789 nan 8.290 nan 0.000 0.537 254 D N 0.459 120.650 120.400 -0.348 0.000 2.344 254 D HA 0.311 4.957 4.640 0.011 0.000 0.244 254 D C -0.246 175.899 176.300 -0.258 0.000 1.134 254 D CA -0.045 53.592 54.000 -0.605 0.000 0.930 254 D CB 1.416 41.600 40.800 -1.026 0.000 1.175 254 D HN -0.011 nan 8.370 nan 0.000 0.437 255 K N 0.336 120.642 120.400 -0.157 0.000 2.324 255 K HA 0.605 4.931 4.320 0.011 0.000 0.253 255 K C -0.350 176.241 176.600 -0.015 0.000 0.932 255 K CA -0.862 55.449 56.287 0.039 0.000 0.799 255 K CB 2.128 34.776 32.500 0.247 0.000 1.154 255 K HN 0.594 nan 8.250 nan 0.000 0.425 256 I N -1.968 118.500 120.570 -0.170 0.000 2.969 256 I HA 0.649 4.825 4.170 0.011 0.000 0.307 256 I C -0.930 174.825 176.117 -0.603 0.000 1.149 256 I CA -0.611 60.386 61.300 -0.506 0.000 1.008 256 I CB 2.616 40.363 38.000 -0.422 0.000 1.232 256 I HN 0.469 nan 8.210 nan 0.000 0.435 257 T N 2.328 116.389 114.554 -0.821 0.000 2.900 257 T HA 0.565 4.922 4.350 0.011 0.000 0.303 257 T C -2.327 172.088 174.700 -0.475 0.000 1.142 257 T CA -0.315 61.501 62.100 -0.474 0.000 1.007 257 T CB 1.147 69.804 68.868 -0.351 0.000 1.156 257 T HN 0.615 nan 8.240 nan 0.000 0.490 258 W N 4.105 125.354 121.300 -0.085 0.000 2.376 258 W HA 0.684 5.350 4.660 0.011 0.000 0.312 258 W C -0.374 176.132 176.519 -0.022 0.000 1.060 258 W CA -0.821 56.502 57.345 -0.037 0.000 1.221 258 W CB 0.983 30.437 29.460 -0.010 0.000 1.281 258 W HN 0.314 nan 8.180 nan 0.000 0.456 259 I N 3.365 124.038 120.570 0.173 0.000 2.406 259 I HA 0.076 4.252 4.170 0.011 0.000 0.290 259 I C 1.110 177.293 176.117 0.110 0.000 0.999 259 I CA -0.742 60.621 61.300 0.105 0.000 1.124 259 I CB 1.846 39.871 38.000 0.043 0.000 1.289 259 I HN 0.611 nan 8.210 nan 0.000 0.441 260 E N 4.298 124.552 120.200 0.089 0.000 2.158 260 E HA -0.030 4.326 4.350 0.011 0.000 0.191 260 E C 1.369 177.998 176.600 0.048 0.000 0.982 260 E CA 1.201 57.643 56.400 0.070 0.000 0.823 260 E CB 0.538 30.271 29.700 0.056 0.000 0.766 260 E HN 0.998 nan 8.360 nan 0.000 0.468 261 G N 1.012 109.836 108.800 0.040 0.000 2.218 261 G HA2 -0.238 3.728 3.960 0.011 0.000 0.216 261 G HA3 -0.238 3.728 3.960 0.011 0.000 0.216 261 G C 1.147 176.060 174.900 0.022 0.000 0.994 261 G CA 0.381 45.496 45.100 0.026 0.000 0.637 261 G HN 0.285 nan 8.290 nan 0.000 0.505 262 K N 0.379 120.794 120.400 0.025 0.000 2.358 262 K HA 0.293 4.619 4.320 0.011 0.000 0.200 262 K C 0.362 176.976 176.600 0.023 0.000 1.030 262 K CA -0.098 56.202 56.287 0.021 0.000 1.097 262 K CB 0.490 33.002 32.500 0.020 0.000 0.862 262 K HN 0.441 nan 8.250 nan 0.000 0.534 263 E N 1.722 121.940 120.200 0.029 0.000 2.398 263 E HA 0.054 4.410 4.350 0.011 0.000 0.263 263 E C -2.549 174.068 176.600 0.028 0.000 1.046 263 E CA -1.880 54.538 56.400 0.032 0.000 0.908 263 E CB 0.114 29.838 29.700 0.041 0.000 0.963 263 E HN -0.117 nan 8.360 nan 0.000 0.431 264 P HA 0.053 nan 4.420 nan 0.000 0.268 264 P C 0.496 177.812 177.300 0.028 0.000 1.204 264 P CA 0.921 64.035 63.100 0.024 0.000 0.768 264 P CB 0.717 32.430 31.700 0.022 0.000 0.842 265 G N 1.815 110.629 108.800 0.025 0.000 2.176 265 G HA2 -0.281 3.685 3.960 0.011 0.000 0.253 265 G HA3 -0.281 3.685 3.960 0.011 0.000 0.253 265 G C 0.577 175.494 174.900 0.029 0.000 0.979 265 G CA 0.143 45.259 45.100 0.027 0.000 0.641 265 G HN 0.582 nan 8.290 nan 0.000 0.530 266 C N 0.328 119.645 119.300 0.027 0.000 3.115 266 C HA 0.440 4.907 4.460 0.011 0.000 0.277 266 C C 1.943 176.942 174.990 0.015 0.000 1.460 266 C CA 0.061 59.095 59.018 0.026 0.000 1.789 266 C CB 0.154 27.914 27.740 0.034 0.000 2.674 266 C HN 0.519 nan 8.230 nan 0.000 0.582 267 E N 1.558 121.765 120.200 0.011 0.000 2.085 267 E HA -0.155 4.201 4.350 0.011 0.000 0.194 267 E C 2.007 178.603 176.600 -0.006 0.000 0.994 267 E CA 1.971 58.373 56.400 0.004 0.000 0.801 267 E CB -0.327 29.375 29.700 0.004 0.000 0.743 267 E HN 0.556 nan 8.360 nan 0.000 0.453 268 T N 0.325 114.876 114.554 -0.006 0.000 2.942 268 T HA 0.047 4.404 4.350 0.011 0.000 0.265 268 T C 1.942 176.621 174.700 -0.036 0.000 1.062 268 T CA 0.570 62.658 62.100 -0.021 0.000 1.139 268 T CB -0.134 68.729 68.868 -0.009 0.000 0.883 268 T HN 0.071 nan 8.240 nan 0.000 0.468 269 I N 1.649 122.208 120.570 -0.019 0.000 2.286 269 I HA -0.089 4.087 4.170 0.011 0.000 0.248 269 I C 2.901 178.999 176.117 -0.031 0.000 1.115 269 I CA 1.223 62.507 61.300 -0.027 0.000 1.392 269 I CB -0.693 37.305 38.000 -0.003 0.000 1.065 269 I HN 0.314 nan 8.210 nan 0.000 0.418 270 G N 1.100 109.891 108.800 -0.015 0.000 2.422 270 G HA2 -0.262 3.705 3.960 0.011 0.000 0.218 270 G HA3 -0.262 3.705 3.960 0.011 0.000 0.218 270 G C 1.656 176.543 174.900 -0.021 0.000 1.146 270 G CA 0.601 45.696 45.100 -0.009 0.000 0.769 270 G HN 0.278 nan 8.290 nan 0.000 0.547 271 L N 0.335 121.535 121.223 -0.038 0.000 2.046 271 L HA 0.061 4.407 4.340 0.011 0.000 0.208 271 L C 2.511 179.330 176.870 -0.085 0.000 1.077 271 L CA 1.713 56.518 54.840 -0.057 0.000 0.747 271 L CB -0.604 41.414 42.059 -0.069 0.000 0.896 271 L HN 0.199 nan 8.230 nan 0.000 0.432 272 L N -0.550 120.600 121.223 -0.122 0.000 2.012 272 L HA -0.237 4.109 4.340 0.011 0.000 0.210 272 L C 2.339 179.176 176.870 -0.055 0.000 1.073 272 L CA 2.233 56.972 54.840 -0.167 0.000 0.748 272 L CB -0.519 41.374 42.059 -0.277 0.000 0.891 272 L HN 0.357 nan 8.230 nan 0.000 0.431 273 M N -1.131 118.452 119.600 -0.029 0.000 2.117 273 M HA -0.193 4.293 4.480 0.011 0.000 0.262 273 M C 2.238 178.579 176.300 0.067 0.000 1.065 273 M CA 1.976 57.292 55.300 0.028 0.000 1.114 273 M CB -0.458 32.153 32.600 0.019 0.000 1.361 273 M HN 0.262 nan 8.290 nan 0.000 0.408 274 S N 0.140 115.861 115.700 0.036 0.000 2.382 274 S HA -0.114 4.363 4.470 0.011 0.000 0.228 274 S C 2.065 176.702 174.600 0.062 0.000 1.027 274 S CA 1.571 59.798 58.200 0.044 0.000 0.991 274 S CB -0.282 62.927 63.200 0.016 0.000 0.823 274 S HN 0.415 nan 8.310 nan 0.000 0.469 275 S N 1.614 117.346 115.700 0.053 0.000 2.368 275 S HA 0.035 4.512 4.470 0.011 0.000 0.224 275 S C 1.918 176.662 174.600 0.241 0.000 1.029 275 S CA 1.098 59.362 58.200 0.106 0.000 0.988 275 S CB -0.319 62.879 63.200 -0.004 0.000 0.838 275 S HN 0.442 nan 8.310 nan 0.000 0.462 276 M N 1.352 121.080 119.600 0.214 0.000 2.117 276 M HA -0.125 4.361 4.480 0.011 0.000 0.262 276 M C 1.679 178.042 176.300 0.105 0.000 1.065 276 M CA 1.242 56.643 55.300 0.167 0.000 1.114 276 M CB -0.668 32.019 32.600 0.145 0.000 1.361 276 M HN 0.100 nan 8.290 nan 0.000 0.408 277 D N 0.622 121.119 120.400 0.162 0.000 2.133 277 D HA -0.190 4.456 4.640 0.011 0.000 0.195 277 D C 1.597 177.925 176.300 0.046 0.000 0.997 277 D CA 1.443 55.520 54.000 0.129 0.000 0.840 277 D CB -0.475 40.413 40.800 0.146 0.000 0.947 277 D HN 0.323 nan 8.370 nan 0.000 0.452 278 D N -0.242 120.208 120.400 0.084 0.000 2.144 278 D HA -0.043 4.603 4.640 0.011 0.000 0.200 278 D C 2.281 178.671 176.300 0.150 0.000 0.978 278 D CA 0.357 54.427 54.000 0.117 0.000 0.833 278 D CB -0.101 40.782 40.800 0.138 0.000 0.961 278 D HN 0.150 nan 8.370 nan 0.000 0.470 279 L N 0.180 121.463 121.223 0.100 0.000 2.017 279 L HA -0.154 4.193 4.340 0.011 0.000 0.208 279 L C 2.433 179.253 176.870 -0.084 0.000 1.073 279 L CA 0.581 55.441 54.840 0.034 0.000 0.745 279 L CB -0.330 41.762 42.059 0.055 0.000 0.894 279 L HN 0.142 nan 8.230 nan 0.000 0.432 280 I N -0.089 120.374 120.570 -0.178 0.000 2.226 280 I HA -0.285 3.891 4.170 0.011 0.000 0.245 280 I C 2.725 178.725 176.117 -0.195 0.000 1.100 280 I CA 1.372 62.490 61.300 -0.303 0.000 1.374 280 I CB -1.001 36.618 38.000 -0.634 0.000 1.057 280 I HN 0.383 nan 8.210 nan 0.000 0.413 281 R N 0.215 120.638 120.500 -0.128 0.000 2.083 281 R HA -0.202 4.145 4.340 0.011 0.000 0.237 281 R C 2.429 178.623 176.300 -0.176 0.000 1.137 281 R CA 1.530 57.544 56.100 -0.142 0.000 0.951 281 R CB -0.309 29.910 30.300 -0.135 0.000 0.851 281 R HN 0.413 nan 8.270 nan 0.000 0.434 282 H N -0.395 118.615 119.070 -0.101 0.000 2.387 282 H HA -0.114 4.448 4.556 0.010 0.000 0.299 282 H C 2.342 177.598 175.328 -0.120 0.000 1.090 282 H CA 1.640 57.632 56.048 -0.093 0.000 1.332 282 H CB -0.132 29.586 29.762 -0.073 0.000 1.386 282 H HN 0.374 nan 8.280 nan 0.000 0.516 283 C N 0.748 120.014 119.300 -0.056 0.000 2.436 283 C HA -0.136 4.330 4.460 0.011 0.000 0.277 283 C C 2.515 177.413 174.990 -0.153 0.000 1.241 283 C CA 1.385 60.326 59.018 -0.128 0.000 1.721 283 C CB -1.086 26.527 27.740 -0.212 0.000 2.043 283 C HN 0.765 nan 8.230 nan 0.000 0.472 284 N N 0.416 118.995 118.700 -0.201 0.000 2.494 284 N HA 0.009 4.756 4.740 0.011 0.000 0.182 284 N C 1.528 176.932 175.510 -0.177 0.000 1.076 284 N CA 1.041 53.936 53.050 -0.259 0.000 0.908 284 N CB -0.201 38.088 38.487 -0.329 0.000 0.967 284 N HN 0.457 nan 8.380 nan 0.000 0.449 285 G N 0.525 109.242 108.800 -0.139 0.000 2.880 285 G HA2 -0.117 3.850 3.960 0.011 0.000 0.209 285 G HA3 -0.117 3.850 3.960 0.011 0.000 0.209 285 G C 0.379 175.236 174.900 -0.073 0.000 1.157 285 G CA -0.416 44.618 45.100 -0.111 0.000 0.779 285 G HN 0.309 nan 8.290 nan 0.000 0.539 286 K N 0.631 120.993 120.400 -0.064 0.000 2.485 286 K HA 0.114 4.441 4.320 0.011 0.000 0.277 286 K C -0.003 176.578 176.600 -0.032 0.000 0.990 286 K CA -0.750 55.515 56.287 -0.037 0.000 0.994 286 K CB 0.361 32.842 32.500 -0.032 0.000 0.906 286 K HN 0.012 nan 8.250 nan 0.000 0.488 287 L N 4.516 125.728 121.223 -0.018 0.000 2.601 287 L HA 0.030 4.376 4.340 0.011 0.000 0.277 287 L C 1.140 178.007 176.870 -0.005 0.000 1.219 287 L CA 2.235 57.068 54.840 -0.012 0.000 0.915 287 L CB 0.137 42.193 42.059 -0.006 0.000 1.160 287 L HN 0.997 nan 8.230 nan 0.000 0.494 288 G N 2.219 111.018 108.800 -0.001 0.000 2.195 288 G HA2 -0.275 3.691 3.960 0.011 0.000 0.246 288 G HA3 -0.275 3.691 3.960 0.011 0.000 0.246 288 G C 0.465 175.381 174.900 0.027 0.000 0.984 288 G CA 0.274 45.382 45.100 0.013 0.000 0.633 288 G HN 0.946 nan 8.290 nan 0.000 0.525 289 S N 0.276 115.979 115.700 0.004 0.000 2.584 289 S HA 0.601 5.077 4.470 0.011 0.000 0.273 289 S C 0.754 175.359 174.600 0.008 0.000 1.311 289 S CA -0.081 58.117 58.200 -0.003 0.000 1.034 289 S CB 0.235 63.374 63.200 -0.101 0.000 0.939 289 S HN 1.294 nan 8.310 nan 0.000 0.513 290 Y N 2.904 123.214 120.300 0.017 0.000 2.335 290 Y HA 0.535 5.091 4.550 0.010 0.000 0.348 290 Y C 0.092 176.007 175.900 0.025 0.000 1.280 290 Y CA -0.527 57.584 58.100 0.019 0.000 1.504 290 Y CB 0.412 38.884 38.460 0.020 0.000 1.366 290 Y HN 0.324 nan 8.280 nan 0.000 0.621 291 K N 2.848 123.275 120.400 0.046 0.000 2.182 291 K HA 0.381 4.708 4.320 0.011 0.000 0.262 291 K C -0.842 175.796 176.600 0.063 0.000 0.957 291 K CA -0.712 55.538 56.287 -0.061 0.000 0.842 291 K CB 1.995 34.496 32.500 0.001 0.000 1.099 291 K HN 0.630 nan 8.250 nan 0.000 0.438 292 I N 3.143 123.690 120.570 -0.039 0.000 2.395 292 I HA 0.086 4.263 4.170 0.011 0.000 0.289 292 I C 0.962 177.082 176.117 0.006 0.000 1.023 292 I CA -0.081 61.255 61.300 0.059 0.000 1.350 292 I CB 0.656 38.682 38.000 0.042 0.000 1.409 292 I HN 0.447 nan 8.210 nan 0.000 0.507 293 N N 4.001 122.688 118.700 -0.021 0.000 2.250 293 N HA 0.193 4.939 4.740 0.011 0.000 0.190 293 N C 0.572 175.985 175.510 -0.163 0.000 1.116 293 N CA 0.159 53.179 53.050 -0.050 0.000 0.881 293 N CB 1.641 40.141 38.487 0.021 0.000 1.006 293 N HN 0.787 nan 8.380 nan 0.000 0.491 294 G N 0.138 108.676 108.800 -0.436 0.000 2.608 294 G HA2 0.628 4.594 3.960 0.011 0.000 0.291 294 G HA3 0.628 4.594 3.960 0.011 0.000 0.291 294 G C -1.516 172.804 174.900 -0.967 0.000 1.425 294 G CA -0.782 43.925 45.100 -0.655 0.000 0.787 294 G HN 0.215 nan 8.290 nan 0.000 0.484 295 R N -1.621 118.525 120.500 -0.590 0.000 2.739 295 R HA 0.779 5.125 4.340 0.011 0.000 0.271 295 R C 0.057 176.396 176.300 0.064 0.000 1.010 295 R CA -0.469 55.397 56.100 -0.391 0.000 0.897 295 R CB 0.990 30.878 30.300 -0.686 0.000 1.236 295 R HN 0.799 nan 8.270 nan 0.000 0.466 296 T N -0.870 113.832 114.554 0.247 0.000 2.766 296 T HA 0.262 4.618 4.350 0.011 0.000 0.295 296 T C 0.217 175.024 174.700 0.179 0.000 1.024 296 T CA -0.744 61.523 62.100 0.279 0.000 1.018 296 T CB 0.600 69.763 68.868 0.492 0.000 1.002 296 T HN 0.532 nan 8.240 nan 0.000 0.532 297 K N 0.196 120.734 120.400 0.230 0.000 2.188 297 K HA 0.430 4.757 4.320 0.011 0.000 0.246 297 K C 0.401 177.206 176.600 0.342 0.000 1.026 297 K CA -0.395 56.051 56.287 0.265 0.000 0.871 297 K CB 0.110 32.800 32.500 0.317 0.000 1.042 297 K HN 0.819 nan 8.250 nan 0.000 0.509 298 A N 1.889 124.825 122.820 0.192 0.000 2.404 298 A HA 0.130 4.456 4.320 0.011 0.000 0.273 298 A C -0.121 177.435 177.584 -0.047 0.000 1.144 298 A CA -0.130 51.940 52.037 0.056 0.000 0.806 298 A CB -0.110 18.884 19.000 -0.010 0.000 1.080 298 A HN 0.698 nan 8.150 nan 0.000 0.509 299 M N 4.953 124.394 119.600 -0.264 0.000 2.151 299 M HA 0.298 4.784 4.480 0.011 0.000 0.349 299 M C -1.139 174.879 176.300 -0.470 0.000 1.284 299 M CA -0.288 54.575 55.300 -0.728 0.000 1.173 299 M CB 0.087 32.143 32.600 -0.907 0.000 1.469 299 M HN 0.405 nan 8.290 nan 0.000 0.439 300 V N 5.097 124.732 119.914 -0.464 0.000 2.432 300 V HA 0.553 4.679 4.120 0.011 0.000 0.271 300 V C 0.306 176.139 176.094 -0.436 0.000 1.046 300 V CA -0.449 61.648 62.300 -0.337 0.000 0.945 300 V CB 0.554 32.217 31.823 -0.266 0.000 0.992 300 V HN 0.886 nan 8.190 nan 0.000 0.471 301 A N 4.430 127.146 122.820 -0.174 0.000 2.365 301 A HA 0.721 5.048 4.320 0.011 0.000 0.318 301 A C -0.681 176.959 177.584 0.093 0.000 1.091 301 A CA -0.482 51.477 52.037 -0.130 0.000 0.763 301 A CB 1.699 20.626 19.000 -0.121 0.000 1.248 301 A HN 0.911 nan 8.150 nan 0.000 0.442 302 C N 2.462 121.798 119.300 0.060 0.000 2.364 302 C HA 0.735 5.201 4.460 0.011 0.000 0.324 302 C C -1.400 173.433 174.990 -0.262 0.000 1.234 302 C CA -0.748 58.209 59.018 -0.100 0.000 1.417 302 C CB -0.551 27.100 27.740 -0.149 0.000 2.101 302 C HN 0.714 nan 8.230 nan 0.000 0.466 303 Y N 6.696 126.910 120.300 -0.142 0.000 2.404 303 Y HA 0.321 4.876 4.550 0.009 0.000 0.344 303 Y C -1.529 174.299 175.900 -0.120 0.000 0.970 303 Y CA -2.131 55.920 58.100 -0.083 0.000 1.180 303 Y CB 1.078 39.509 38.460 -0.049 0.000 1.138 303 Y HN 0.565 nan 8.280 nan 0.000 0.510 304 P HA 0.138 nan 4.420 nan 0.000 0.226 304 P C 0.831 178.160 177.300 0.048 0.000 1.758 304 P CA 0.679 63.781 63.100 0.003 0.000 0.896 304 P CB 0.129 31.856 31.700 0.045 0.000 1.784 305 G N 2.796 111.637 108.800 0.068 0.000 2.574 305 G HA2 -0.382 3.585 3.960 0.011 0.000 0.282 305 G HA3 -0.382 3.585 3.960 0.011 0.000 0.282 305 G C 0.460 175.386 174.900 0.043 0.000 1.257 305 G CA 0.517 45.657 45.100 0.066 0.000 0.956 305 G HN 0.524 nan 8.290 nan 0.000 0.560 306 N N -0.654 118.097 118.700 0.084 0.000 2.708 306 N HA 0.075 4.821 4.740 0.011 0.000 0.251 306 N C 1.578 177.125 175.510 0.061 0.000 1.123 306 N CA 2.803 55.909 53.050 0.093 0.000 0.739 306 N CB -1.171 37.356 38.487 0.067 0.000 1.113 306 N HN 2.688 nan 8.380 nan 0.000 0.561 307 G N -1.623 107.127 108.800 -0.084 0.000 2.160 307 G HA2 -0.308 3.659 3.960 0.011 0.000 0.251 307 G HA3 -0.308 3.659 3.960 0.011 0.000 0.251 307 G C 0.141 174.952 174.900 -0.148 0.000 1.008 307 G CA 0.992 45.934 45.100 -0.263 0.000 0.724 307 G HN 1.323 nan 8.290 nan 0.000 0.514 308 T N -1.434 113.076 114.554 -0.073 0.000 2.897 308 T HA 0.726 5.082 4.350 0.011 0.000 0.294 308 T C 0.828 175.575 174.700 0.078 0.000 1.004 308 T CA 0.526 62.661 62.100 0.059 0.000 1.106 308 T CB 2.560 71.518 68.868 0.150 0.000 0.949 308 T HN 1.618 nan 8.240 nan 0.000 0.520 309 G N 0.477 109.360 108.800 0.139 0.000 2.753 309 G HA2 0.535 4.502 3.960 0.011 0.000 0.303 309 G HA3 0.535 4.502 3.960 0.011 0.000 0.303 309 G C -2.161 172.912 174.900 0.289 0.000 1.242 309 G CA -1.025 44.124 45.100 0.082 0.000 0.810 309 G HN 0.792 nan 8.290 nan 0.000 0.515 310 Y N 0.637 121.009 120.300 0.120 0.000 2.362 310 Y HA 0.438 5.006 4.550 0.030 0.000 0.326 310 Y C 0.520 176.504 175.900 0.141 0.000 1.083 310 Y CA -1.257 56.945 58.100 0.170 0.000 1.073 310 Y CB 1.810 40.427 38.460 0.263 0.000 1.211 310 Y HN 0.623 nan 8.280 nan 0.000 0.433 311 V N 3.221 123.394 119.914 0.431 0.000 3.178 311 V HA 0.232 4.359 4.120 0.011 0.000 0.306 311 V C 0.330 176.629 176.094 0.342 0.000 1.107 311 V CA -0.607 61.864 62.300 0.285 0.000 1.195 311 V CB 0.658 32.586 31.823 0.176 0.000 0.993 311 V HN 0.916 nan 8.190 nan 0.000 0.493 312 R N 3.658 124.244 120.500 0.142 0.000 2.538 312 R HA 0.218 4.564 4.340 0.011 0.000 0.282 312 R C 0.103 176.424 176.300 0.035 0.000 1.009 312 R CA 0.542 56.645 56.100 0.005 0.000 1.063 312 R CB -0.044 30.190 30.300 -0.111 0.000 0.945 312 R HN 1.174 nan 8.270 nan 0.000 0.414 313 H N 0.013 118.958 119.070 -0.209 0.000 2.948 313 H HA 0.366 4.931 4.556 0.014 0.000 0.315 313 H C -1.713 173.461 175.328 -0.258 0.000 1.360 313 H CA -0.874 55.062 56.048 -0.187 0.000 1.125 313 H CB 1.091 30.766 29.762 -0.144 0.000 1.844 313 H HN 0.269 nan 8.280 nan 0.000 0.529 314 V N 1.689 121.598 119.914 -0.009 0.000 2.495 314 V HA 0.082 4.208 4.120 0.011 0.000 0.298 314 V C 0.257 176.508 176.094 0.262 0.000 1.031 314 V CA -0.439 61.906 62.300 0.075 0.000 0.871 314 V CB 1.588 33.465 31.823 0.089 0.000 0.988 314 V HN 0.779 nan 8.190 nan 0.000 0.432 315 D N 2.472 123.124 120.400 0.419 0.000 2.144 315 D HA -0.065 4.581 4.640 0.011 0.000 0.199 315 D C 0.887 177.286 176.300 0.164 0.000 0.984 315 D CA 1.576 55.819 54.000 0.405 0.000 0.834 315 D CB 0.124 41.301 40.800 0.627 0.000 0.955 315 D HN 0.496 nan 8.370 nan 0.000 0.465 316 N N 0.272 119.072 118.700 0.168 0.000 2.727 316 N HA 0.181 4.927 4.740 0.011 0.000 0.252 316 N C -2.775 172.781 175.510 0.078 0.000 1.283 316 N CA -1.399 51.695 53.050 0.073 0.000 0.782 316 N CB 1.250 39.784 38.487 0.078 0.000 1.199 316 N HN -0.121 nan 8.380 nan 0.000 0.520 323 C N 1.147 120.626 119.300 0.299 0.000 2.482 323 C HA 0.811 5.277 4.460 0.011 0.000 0.317 323 C C -0.875 174.426 174.990 0.519 0.000 1.197 323 C CA -0.294 58.984 59.018 0.433 0.000 1.432 323 C CB 1.133 29.087 27.740 0.356 0.000 2.062 323 C HN 0.375 nan 8.230 nan 0.000 0.471 324 V N 5.119 125.325 119.914 0.488 0.000 2.540 324 V HA 0.530 4.656 4.120 0.011 0.000 0.302 324 V C 0.227 176.425 176.094 0.174 0.000 1.035 324 V CA -0.242 62.245 62.300 0.311 0.000 0.873 324 V CB 2.212 34.179 31.823 0.239 0.000 0.992 324 V HN 0.926 nan 8.190 nan 0.000 0.428 325 T N 3.335 117.762 114.554 -0.211 0.000 2.767 325 T HA 0.336 4.692 4.350 0.011 0.000 0.288 325 T C -0.491 173.777 174.700 -0.720 0.000 0.963 325 T CA -0.161 61.540 62.100 -0.665 0.000 1.019 325 T CB 0.895 69.051 68.868 -1.186 0.000 0.923 325 T HN 0.804 nan 8.240 nan 0.000 0.468 326 C N 6.500 125.412 119.300 -0.647 0.000 2.322 326 C HA 0.720 5.186 4.460 0.011 0.000 0.324 326 C C -0.660 173.946 174.990 -0.641 0.000 1.249 326 C CA -0.845 57.766 59.018 -0.680 0.000 1.453 326 C CB -1.541 25.901 27.740 -0.496 0.000 2.145 326 C HN 0.867 nan 8.230 nan 0.000 0.466 327 I N 5.804 126.007 120.570 -0.612 0.000 2.465 327 I HA 0.355 4.532 4.170 0.011 0.000 0.291 327 I C -1.085 174.708 176.117 -0.540 0.000 1.014 327 I CA -0.671 60.279 61.300 -0.583 0.000 1.093 327 I CB 1.674 39.308 38.000 -0.611 0.000 1.267 327 I HN 0.591 nan 8.210 nan 0.000 0.431 328 Y N 6.707 126.642 120.300 -0.607 0.000 2.328 328 Y HA 0.510 5.066 4.550 0.010 0.000 0.336 328 Y C -1.281 174.354 175.900 -0.440 0.000 0.960 328 Y CA -0.697 57.145 58.100 -0.429 0.000 1.134 328 Y CB 0.889 39.209 38.460 -0.233 0.000 1.166 328 Y HN 0.335 nan 8.280 nan 0.000 0.464 329 Y N 5.569 125.526 120.300 -0.572 0.000 2.376 329 Y HA 0.438 4.992 4.550 0.007 0.000 0.325 329 Y C 0.206 175.782 175.900 -0.540 0.000 1.199 329 Y CA -0.662 57.182 58.100 -0.427 0.000 1.206 329 Y CB 1.322 39.592 38.460 -0.317 0.000 1.229 329 Y HN 0.613 nan 8.280 nan 0.000 0.480 330 L N 1.710 122.928 121.223 -0.008 0.000 3.184 330 L HA 0.272 4.618 4.340 0.011 0.000 0.283 330 L C -0.469 176.621 176.870 0.367 0.000 1.218 330 L CA -0.001 54.926 54.840 0.145 0.000 1.028 330 L CB 0.144 42.306 42.059 0.171 0.000 1.400 330 L HN 0.573 nan 8.230 nan 0.000 0.591 331 N N 2.227 121.079 118.700 0.253 0.000 2.500 331 N HA 0.210 4.956 4.740 0.011 0.000 0.236 331 N C -0.482 175.207 175.510 0.299 0.000 1.022 331 N CA -0.157 53.046 53.050 0.255 0.000 0.935 331 N CB 1.168 39.675 38.487 0.033 0.000 1.147 331 N HN 0.117 nan 8.380 nan 0.000 0.512 332 K N 1.096 121.610 120.400 0.189 0.000 2.270 332 K HA 0.047 4.373 4.320 0.011 0.000 0.276 332 K C -0.099 176.573 176.600 0.120 0.000 1.023 332 K CA -0.310 56.000 56.287 0.038 0.000 0.955 332 K CB 0.780 33.134 32.500 -0.243 0.000 0.975 332 K HN 0.424 nan 8.250 nan 0.000 0.471 333 D N 1.125 121.590 120.400 0.107 0.000 2.708 333 D HA -0.228 4.418 4.640 0.011 0.000 0.236 333 D C -0.660 175.719 176.300 0.131 0.000 1.146 333 D CA 0.823 54.877 54.000 0.089 0.000 0.662 333 D CB -0.655 40.160 40.800 0.025 0.000 1.059 333 D HN 0.583 nan 8.370 nan 0.000 0.428 334 W N 1.840 123.146 121.300 0.010 0.000 2.356 334 W HA 0.227 4.888 4.660 0.002 0.000 0.311 334 W C -0.008 176.509 176.519 -0.005 0.000 1.328 334 W CA -0.067 57.281 57.345 0.004 0.000 1.251 334 W CB 0.652 30.110 29.460 -0.003 0.000 1.280 334 W HN -0.082 nan 8.180 nan 0.000 0.524 335 D N 4.976 125.164 120.400 -0.353 0.000 2.467 335 D HA 0.340 4.987 4.640 0.011 0.000 0.220 335 D C 0.988 177.069 176.300 -0.365 0.000 1.103 335 D CA -0.042 53.813 54.000 -0.241 0.000 0.886 335 D CB 1.336 42.020 40.800 -0.193 0.000 1.025 335 D HN 0.401 nan 8.370 nan 0.000 0.514 336 A N 4.516 127.274 122.820 -0.103 0.000 2.019 336 A HA -0.176 4.150 4.320 0.011 0.000 0.219 336 A C 1.960 179.536 177.584 -0.013 0.000 1.164 336 A CA 1.166 53.221 52.037 0.031 0.000 0.644 336 A CB -0.222 18.900 19.000 0.202 0.000 0.805 336 A HN 0.592 nan 8.150 nan 0.000 0.449 337 K N -0.769 119.608 120.400 -0.038 0.000 2.063 337 K HA -0.102 4.225 4.320 0.011 0.000 0.208 337 K C 1.679 178.243 176.600 -0.059 0.000 1.048 337 K CA 1.639 57.906 56.287 -0.033 0.000 0.928 337 K CB -0.260 32.218 32.500 -0.038 0.000 0.713 337 K HN 0.313 nan 8.250 nan 0.000 0.442 338 V N -0.106 119.738 119.914 -0.117 0.000 2.949 338 V HA -0.039 4.088 4.120 0.011 0.000 0.245 338 V C 1.454 177.469 176.094 -0.132 0.000 1.086 338 V CA 1.261 63.480 62.300 -0.136 0.000 1.097 338 V CB 0.699 32.430 31.823 -0.154 0.000 0.762 338 V HN 0.154 nan 8.190 nan 0.000 0.470 339 S N -0.877 114.667 115.700 -0.260 0.000 2.524 339 S HA 0.411 4.888 4.470 0.011 0.000 0.215 339 S C 1.212 175.843 174.600 0.051 0.000 0.986 339 S CA 0.541 58.537 58.200 -0.339 0.000 0.911 339 S CB 0.646 63.084 63.200 -1.271 0.000 0.805 339 S HN 0.806 nan 8.310 nan 0.000 0.501 340 G N 1.690 110.593 108.800 0.172 0.000 2.574 340 G HA2 -0.057 3.909 3.960 0.011 0.000 0.286 340 G HA3 -0.057 3.909 3.960 0.011 0.000 0.286 340 G C 0.780 175.903 174.900 0.373 0.000 1.212 340 G CA -0.069 45.185 45.100 0.257 0.000 0.979 340 G HN 1.443 nan 8.290 nan 0.000 0.557 341 G N -1.189 107.716 108.800 0.175 0.000 2.168 341 G HA2 -0.176 3.791 3.960 0.011 0.000 0.257 341 G HA3 -0.176 3.791 3.960 0.011 0.000 0.257 341 G C 0.518 175.371 174.900 -0.078 0.000 0.997 341 G CA 0.873 45.993 45.100 0.034 0.000 0.708 341 G HN 1.488 nan 8.290 nan 0.000 0.520 342 I N 0.237 120.801 120.570 -0.009 0.000 2.648 342 I HA 0.185 4.361 4.170 0.011 0.000 0.284 342 I C 0.919 176.969 176.117 -0.111 0.000 1.153 342 I CA -0.620 60.637 61.300 -0.071 0.000 1.426 342 I CB 0.842 38.829 38.000 -0.022 0.000 1.381 342 I HN 0.146 nan 8.210 nan 0.000 0.571 343 L N 8.045 129.185 121.223 -0.138 0.000 2.325 343 L HA 0.263 4.609 4.340 0.011 0.000 0.284 343 L C 0.154 176.959 176.870 -0.109 0.000 1.089 343 L CA 0.225 55.012 54.840 -0.089 0.000 0.836 343 L CB 0.235 42.258 42.059 -0.059 0.000 1.184 343 L HN 0.503 nan 8.230 nan 0.000 0.444 344 R N 5.667 126.101 120.500 -0.110 0.000 2.229 344 R HA 0.559 4.905 4.340 0.011 0.000 0.332 344 R C -1.075 175.105 176.300 -0.200 0.000 0.989 344 R CA -0.460 55.508 56.100 -0.219 0.000 0.842 344 R CB 0.781 30.885 30.300 -0.328 0.000 1.119 344 R HN 0.820 nan 8.270 nan 0.000 0.456 345 I N 3.905 124.302 120.570 -0.289 0.000 2.603 345 I HA 0.398 4.575 4.170 0.011 0.000 0.300 345 I C -1.341 174.579 176.117 -0.329 0.000 1.017 345 I CA -0.936 60.240 61.300 -0.205 0.000 1.098 345 I CB 1.368 39.196 38.000 -0.287 0.000 1.279 345 I HN 0.659 nan 8.210 nan 0.000 0.437 346 F N 7.343 127.293 119.950 -0.000 0.000 2.449 346 F HA 0.396 4.928 4.527 0.008 0.000 0.329 346 F C -2.119 173.710 175.800 0.048 0.000 1.245 346 F CA -2.102 55.932 58.000 0.057 0.000 1.193 346 F CB 0.234 39.261 39.000 0.046 0.000 1.425 346 F HN 0.201 nan 8.300 nan 0.000 0.544 347 P HA -0.031 nan 4.420 nan 0.000 0.268 347 P C 0.036 177.427 177.300 0.151 0.000 1.204 347 P CA -0.003 63.179 63.100 0.137 0.000 0.768 347 P CB 0.948 32.707 31.700 0.098 0.000 0.842 348 E N 1.698 121.990 120.200 0.153 0.000 2.452 348 E HA 0.156 4.513 4.350 0.011 0.000 0.261 348 E C 1.198 177.863 176.600 0.109 0.000 0.987 348 E CA 0.943 57.417 56.400 0.124 0.000 0.926 348 E CB -0.371 29.396 29.700 0.111 0.000 0.934 348 E HN 0.786 nan 8.360 nan 0.000 0.452 349 G N 4.006 112.860 108.800 0.089 0.000 2.241 349 G HA2 -0.218 3.749 3.960 0.011 0.000 0.244 349 G HA3 -0.218 3.749 3.960 0.011 0.000 0.244 349 G C -0.007 174.935 174.900 0.071 0.000 0.998 349 G CA 0.108 45.253 45.100 0.075 0.000 0.621 349 G HN 0.474 nan 8.290 nan 0.000 0.519 350 K N 0.584 121.030 120.400 0.078 0.000 2.130 350 K HA 0.706 5.033 4.320 0.011 0.000 0.268 350 K C 1.222 177.851 176.600 0.049 0.000 0.983 350 K CA 0.112 56.432 56.287 0.054 0.000 0.893 350 K CB 1.579 34.104 32.500 0.041 0.000 1.066 350 K HN 0.357 nan 8.250 nan 0.000 0.450 351 A N 2.965 125.798 122.820 0.021 0.000 2.123 351 A HA -0.052 4.274 4.320 0.011 0.000 0.214 351 A C 0.588 178.165 177.584 -0.013 0.000 1.152 351 A CA 0.897 52.945 52.037 0.018 0.000 0.728 351 A CB 0.121 19.123 19.000 0.003 0.000 0.814 351 A HN 0.706 nan 8.150 nan 0.000 0.464 352 Q N -0.708 119.050 119.800 -0.071 0.000 2.257 352 Q HA 0.548 4.894 4.340 0.011 0.000 0.262 352 Q C -0.791 175.092 176.000 -0.196 0.000 0.997 352 Q CA -1.014 54.657 55.803 -0.221 0.000 0.873 352 Q CB 1.559 30.129 28.738 -0.280 0.000 1.312 352 Q HN 0.511 nan 8.270 nan 0.000 0.450 353 F N -0.355 119.491 119.950 -0.173 0.000 2.368 353 F HA 0.794 5.330 4.527 0.014 0.000 0.315 353 F C -0.367 175.259 175.800 -0.290 0.000 1.145 353 F CA -1.339 56.422 58.000 -0.398 0.000 1.095 353 F CB 0.497 38.982 39.000 -0.858 0.000 1.286 353 F HN 0.414 nan 8.300 nan 0.000 0.530 354 A N 0.985 123.802 122.820 -0.006 0.000 2.331 354 A HA 0.564 4.891 4.320 0.011 0.000 0.320 354 A C -1.516 176.076 177.584 0.013 0.000 1.138 354 A CA -0.704 51.321 52.037 -0.019 0.000 0.790 354 A CB 0.587 19.537 19.000 -0.083 0.000 1.206 354 A HN 0.701 nan 8.150 nan 0.000 0.470 355 D N 1.841 122.267 120.400 0.044 0.000 2.280 355 D HA 0.517 5.163 4.640 0.011 0.000 0.236 355 D C -0.622 175.652 176.300 -0.044 0.000 1.082 355 D CA 0.374 54.375 54.000 0.002 0.000 0.834 355 D CB 1.237 42.073 40.800 0.060 0.000 1.100 355 D HN 0.410 nan 8.370 nan 0.000 0.486 356 I N 2.152 122.669 120.570 -0.087 0.000 2.382 356 I HA 0.158 4.334 4.170 0.011 0.000 0.286 356 I C 0.575 176.574 176.117 -0.196 0.000 1.002 356 I CA -0.716 60.512 61.300 -0.119 0.000 1.135 356 I CB 1.468 39.403 38.000 -0.109 0.000 1.288 356 I HN 0.043 nan 8.210 nan 0.000 0.448 357 E N 7.745 127.838 120.200 -0.178 0.000 2.373 357 E HA 0.137 4.493 4.350 0.011 0.000 0.267 357 E C -1.997 174.289 176.600 -0.523 0.000 1.032 357 E CA -1.525 54.740 56.400 -0.226 0.000 0.889 357 E CB 0.628 30.297 29.700 -0.052 0.000 0.984 357 E HN 0.329 nan 8.360 nan 0.000 0.425 358 P HA 0.056 nan 4.420 nan 0.000 0.218 358 P C -0.695 176.182 177.300 -0.705 0.000 1.793 358 P CA -0.012 62.302 63.100 -1.310 0.000 0.941 358 P CB -0.168 30.836 31.700 -1.159 0.000 1.919 359 K N 1.719 121.873 120.400 -0.410 0.000 2.298 359 K HA 0.117 4.444 4.320 0.011 0.000 0.280 359 K C -0.242 176.359 176.600 0.002 0.000 1.032 359 K CA -0.769 55.462 56.287 -0.094 0.000 0.958 359 K CB 0.185 32.664 32.500 -0.036 0.000 0.978 359 K HN 0.013 nan 8.250 nan 0.000 0.472 360 F N 4.567 124.488 119.950 -0.048 0.000 2.579 360 F HA -0.162 4.371 4.527 0.009 0.000 0.397 360 F C 0.703 176.455 175.800 -0.080 0.000 1.027 360 F CA 1.512 59.478 58.000 -0.058 0.000 1.217 360 F CB 0.179 39.185 39.000 0.010 0.000 0.986 360 F HN 1.008 nan 8.300 nan 0.000 0.551 361 D N 2.597 122.416 120.400 -0.969 0.000 3.090 361 D HA -0.287 4.360 4.640 0.011 0.000 0.215 361 D C 0.083 176.245 176.300 -0.230 0.000 1.140 361 D CA 1.083 54.654 54.000 -0.716 0.000 0.937 361 D CB -0.872 39.552 40.800 -0.628 0.000 1.108 361 D HN 0.776 nan 8.370 nan 0.000 0.420 362 R N 0.339 120.691 120.500 -0.246 0.000 2.297 362 R HA 0.527 4.874 4.340 0.011 0.000 0.308 362 R C -0.855 175.430 176.300 -0.025 0.000 1.029 362 R CA -0.682 55.397 56.100 -0.034 0.000 0.929 362 R CB 0.653 30.971 30.300 0.031 0.000 1.046 362 R HN 0.131 nan 8.270 nan 0.000 0.461 363 L N 5.523 126.750 121.223 0.006 0.000 2.307 363 L HA 0.473 4.820 4.340 0.011 0.000 0.284 363 L C -1.644 175.134 176.870 -0.155 0.000 1.023 363 L CA -0.768 53.978 54.840 -0.157 0.000 0.810 363 L CB 1.603 43.381 42.059 -0.469 0.000 1.231 363 L HN 0.656 nan 8.230 nan 0.000 0.423 364 L N 5.225 126.298 121.223 -0.250 0.000 2.356 364 L HA 0.664 5.010 4.340 0.011 0.000 0.277 364 L C -1.596 175.071 176.870 -0.338 0.000 0.996 364 L CA 0.020 54.792 54.840 -0.113 0.000 0.822 364 L CB 1.384 43.487 42.059 0.074 0.000 1.256 364 L HN 0.447 nan 8.230 nan 0.000 0.413 365 F N 5.877 125.755 119.950 -0.120 0.000 2.508 365 F HA 0.755 5.289 4.527 0.013 0.000 0.325 365 F C -0.386 175.341 175.800 -0.121 0.000 1.090 365 F CA -0.401 57.457 58.000 -0.237 0.000 0.945 365 F CB 1.723 40.541 39.000 -0.303 0.000 1.156 365 F HN 0.452 nan 8.300 nan 0.000 0.463 366 F N -1.033 118.870 119.950 -0.078 0.000 2.678 366 F HA 0.579 5.111 4.527 0.008 0.000 0.308 366 F C -1.627 174.142 175.800 -0.052 0.000 1.118 366 F CA -2.263 55.652 58.000 -0.140 0.000 0.959 366 F CB 0.544 39.498 39.000 -0.078 0.000 1.305 366 F HN 0.390 nan 8.300 nan 0.000 0.443 367 W N 1.821 123.314 121.300 0.321 0.000 2.264 367 W HA 0.356 5.022 4.660 0.010 0.000 0.331 367 W C 0.962 177.681 176.519 0.333 0.000 1.364 367 W CA -0.277 57.214 57.345 0.244 0.000 1.253 367 W CB 0.888 30.464 29.460 0.192 0.000 1.215 367 W HN 0.660 nan 8.180 nan 0.000 0.561 368 S N 0.821 116.828 115.700 0.511 0.000 2.561 368 S HA -0.126 4.351 4.470 0.011 0.000 0.225 368 S C 0.477 175.326 174.600 0.415 0.000 0.977 368 S CA 0.460 58.942 58.200 0.469 0.000 0.926 368 S CB -0.534 62.932 63.200 0.444 0.000 0.769 368 S HN 0.626 nan 8.310 nan 0.000 0.533 369 D N 1.696 122.306 120.400 0.350 0.000 2.469 369 D HA 0.044 4.691 4.640 0.011 0.000 0.278 369 D C 1.355 177.783 176.300 0.213 0.000 1.231 369 D CA -0.769 53.365 54.000 0.224 0.000 1.075 369 D CB 0.168 41.047 40.800 0.132 0.000 1.121 369 D HN 0.136 nan 8.370 nan 0.000 0.571 370 R N -0.384 120.196 120.500 0.133 0.000 2.328 370 R HA -0.009 4.337 4.340 0.011 0.000 0.207 370 R C 1.651 178.023 176.300 0.121 0.000 1.056 370 R CA 0.460 56.625 56.100 0.108 0.000 1.016 370 R CB -0.387 29.950 30.300 0.061 0.000 0.872 370 R HN 0.291 nan 8.270 nan 0.000 0.471 371 R N 0.575 121.164 120.500 0.149 0.000 2.127 371 R HA -0.009 4.338 4.340 0.011 0.000 0.238 371 R C 0.142 176.566 176.300 0.208 0.000 1.134 371 R CA 1.152 57.355 56.100 0.172 0.000 0.975 371 R CB -0.085 30.338 30.300 0.204 0.000 0.865 371 R HN 0.274 nan 8.270 nan 0.000 0.447 372 N N 0.350 119.198 118.700 0.246 0.000 2.813 372 N HA 0.224 4.970 4.740 0.011 0.000 0.282 372 N C -2.759 172.898 175.510 0.244 0.000 1.748 372 N CA -1.421 51.760 53.050 0.218 0.000 0.860 372 N CB 1.553 40.167 38.487 0.212 0.000 1.204 372 N HN -0.036 nan 8.380 nan 0.000 0.490 373 P HA 0.048 nan 4.420 nan 0.000 0.267 373 P C -0.369 177.009 177.300 0.129 0.000 1.200 373 P CA 0.647 63.768 63.100 0.035 0.000 0.772 373 P CB 0.514 32.169 31.700 -0.075 0.000 0.855 374 H N -0.062 118.896 119.070 -0.187 0.000 3.014 374 H HA 0.582 5.144 4.556 0.010 0.000 0.337 374 H C -1.264 173.927 175.328 -0.228 0.000 1.320 374 H CA -0.963 54.995 56.048 -0.151 0.000 1.128 374 H CB 1.804 31.372 29.762 -0.323 0.000 1.862 374 H HN 0.544 nan 8.280 nan 0.000 0.536 375 E N 0.766 120.975 120.200 0.014 0.000 2.383 375 E HA 0.547 4.903 4.350 0.011 0.000 0.275 375 E C -1.595 175.057 176.600 0.088 0.000 0.918 375 E CA -1.171 55.264 56.400 0.059 0.000 0.764 375 E CB 2.887 32.639 29.700 0.088 0.000 1.252 375 E HN 0.268 nan 8.360 nan 0.000 0.449 376 V N 2.460 122.448 119.914 0.124 0.000 2.347 376 V HA 0.169 4.295 4.120 0.011 0.000 0.280 376 V C 0.085 176.154 176.094 -0.041 0.000 1.021 376 V CA -0.653 61.644 62.300 -0.005 0.000 0.847 376 V CB 0.935 32.686 31.823 -0.119 0.000 0.990 376 V HN 0.637 nan 8.190 nan 0.000 0.444 377 Q N 5.301 125.063 119.800 -0.063 0.000 2.421 377 Q HA 0.192 4.539 4.340 0.011 0.000 0.255 377 Q C -2.272 173.666 176.000 -0.105 0.000 1.013 377 Q CA -1.523 54.250 55.803 -0.049 0.000 0.895 377 Q CB 0.414 29.138 28.738 -0.024 0.000 1.271 377 Q HN 0.456 nan 8.270 nan 0.000 0.460 378 P HA -0.088 nan 4.420 nan 0.000 0.262 378 P C -1.387 175.648 177.300 -0.441 0.000 1.182 378 P CA 0.461 63.400 63.100 -0.267 0.000 0.761 378 P CB 0.448 31.991 31.700 -0.262 0.000 0.795 379 A N 3.320 125.894 122.820 -0.410 0.000 2.301 379 A HA 0.426 4.752 4.320 0.011 0.000 0.312 379 A C -0.546 176.763 177.584 -0.458 0.000 1.182 379 A CA -0.306 51.584 52.037 -0.245 0.000 0.826 379 A CB 0.167 19.173 19.000 0.009 0.000 1.134 379 A HN 0.598 nan 8.150 nan 0.000 0.501 380 Y N 0.936 121.289 120.300 0.089 0.000 2.612 380 Y HA 0.530 5.089 4.550 0.015 0.000 0.250 380 Y C 0.865 176.761 175.900 -0.006 0.000 1.175 380 Y CA 0.586 58.700 58.100 0.023 0.000 1.205 380 Y CB 0.483 38.929 38.460 -0.022 0.000 1.201 380 Y HN 0.817 nan 8.280 nan 0.000 0.532 381 A N -0.560 122.334 122.820 0.124 0.000 2.556 381 A HA 0.625 4.952 4.320 0.011 0.000 0.294 381 A C -0.390 177.332 177.584 0.229 0.000 1.091 381 A CA -0.799 51.299 52.037 0.102 0.000 0.704 381 A CB 0.476 19.418 19.000 -0.098 0.000 1.300 381 A HN -0.003 nan 8.150 nan 0.000 0.406 382 T N 1.696 116.340 114.554 0.149 0.000 2.829 382 T HA 0.293 4.650 4.350 0.011 0.000 0.293 382 T C 0.215 174.935 174.700 0.033 0.000 0.970 382 T CA 0.617 62.717 62.100 -0.000 0.000 1.168 382 T CB -0.260 68.557 68.868 -0.084 0.000 0.911 382 T HN 0.544 nan 8.240 nan 0.000 0.535 383 R N 2.921 123.340 120.500 -0.136 0.000 2.409 383 R HA 0.396 4.742 4.340 0.011 0.000 0.313 383 R C -1.582 174.581 176.300 -0.228 0.000 0.953 383 R CA -0.627 55.369 56.100 -0.174 0.000 0.849 383 R CB 0.765 30.976 30.300 -0.147 0.000 1.171 383 R HN 0.553 nan 8.270 nan 0.000 0.458 384 Y N 1.832 122.149 120.300 0.028 0.000 2.409 384 Y HA 0.734 5.295 4.550 0.019 0.000 0.339 384 Y C 0.121 176.056 175.900 0.058 0.000 1.033 384 Y CA -0.432 57.705 58.100 0.062 0.000 1.094 384 Y CB 2.476 40.975 38.460 0.066 0.000 1.210 384 Y HN 0.729 nan 8.280 nan 0.000 0.456 385 A N 2.762 125.708 122.820 0.210 0.000 2.604 385 A HA 0.823 5.150 4.320 0.011 0.000 0.295 385 A C -1.788 175.765 177.584 -0.051 0.000 1.067 385 A CA -0.652 51.389 52.037 0.007 0.000 0.683 385 A CB 1.144 20.100 19.000 -0.073 0.000 1.281 385 A HN 0.658 nan 8.150 nan 0.000 0.407 386 I N 1.263 121.753 120.570 -0.134 0.000 2.436 386 I HA 0.496 4.672 4.170 0.011 0.000 0.289 386 I C -0.385 175.566 176.117 -0.276 0.000 1.010 386 I CA -0.312 60.896 61.300 -0.153 0.000 1.098 386 I CB 2.505 40.471 38.000 -0.055 0.000 1.266 386 I HN 0.591 nan 8.210 nan 0.000 0.434 387 T N 5.282 119.622 114.554 -0.358 0.000 2.829 387 T HA 0.623 4.980 4.350 0.011 0.000 0.280 387 T C -0.468 173.923 174.700 -0.514 0.000 0.999 387 T CA -0.541 61.217 62.100 -0.570 0.000 0.983 387 T CB 2.241 70.593 68.868 -0.860 0.000 0.968 387 T HN 0.177 nan 8.240 nan 0.000 0.446 388 V N 2.819 122.420 119.914 -0.522 0.000 2.656 388 V HA 0.490 4.617 4.120 0.011 0.000 0.307 388 V C -0.908 174.951 176.094 -0.392 0.000 1.051 388 V CA -1.022 61.091 62.300 -0.311 0.000 0.893 388 V CB 2.013 33.702 31.823 -0.222 0.000 0.999 388 V HN 0.798 nan 8.190 nan 0.000 0.426 389 W N 3.343 124.621 121.300 -0.037 0.000 2.478 389 W HA 0.556 5.219 4.660 0.005 0.000 0.318 389 W C -1.046 175.468 176.519 -0.008 0.000 1.062 389 W CA -0.652 56.734 57.345 0.069 0.000 1.210 389 W CB 1.584 31.147 29.460 0.172 0.000 1.325 389 W HN 0.526 nan 8.180 nan 0.000 0.496 390 Y N 3.515 124.035 120.300 0.366 0.000 2.341 390 Y HA 0.376 4.933 4.550 0.011 0.000 0.337 390 Y C 0.097 176.180 175.900 0.305 0.000 1.014 390 Y CA -0.637 57.578 58.100 0.193 0.000 1.111 390 Y CB 0.986 39.515 38.460 0.115 0.000 1.194 390 Y HN 0.232 nan 8.280 nan 0.000 0.462 391 F N -0.649 119.486 119.950 0.309 0.000 2.715 391 F HA 0.785 5.318 4.527 0.011 0.000 0.318 391 F C -0.843 175.088 175.800 0.219 0.000 1.141 391 F CA -1.473 56.677 58.000 0.250 0.000 0.950 391 F CB 1.137 40.235 39.000 0.163 0.000 1.374 391 F HN 0.408 nan 8.300 nan 0.000 0.477 392 D N 0.000 120.657 120.400 0.428 0.000 6.856 392 D HA 0.000 4.646 4.640 0.011 0.000 0.175 392 D CA 0.000 54.180 54.000 0.300 0.000 0.868 392 D CB 0.000 40.999 40.800 0.332 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683