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 1oi9_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.920 176.094 -0.291 0.000 1.182 175 V CA 0.000 62.322 62.300 0.036 0.000 1.235 175 V CB 0.000 31.881 31.823 0.098 0.000 1.184 176 P HA -0.127 nan 4.420 nan 0.000 0.228 176 P C 1.094 178.153 177.300 -0.401 0.000 1.143 176 P CA 1.410 63.911 63.100 -0.998 0.000 0.771 176 P CB 0.073 31.417 31.700 -0.592 0.000 0.764 177 D N -1.776 118.442 120.400 -0.303 0.000 2.178 177 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 177 D C 0.779 176.792 176.300 -0.480 0.000 0.980 177 D CA 1.443 55.199 54.000 -0.406 0.000 0.842 177 D CB -0.114 40.355 40.800 -0.551 0.000 0.948 177 D HN 0.396 nan 8.370 nan 0.000 0.472 178 Y N -1.038 119.281 120.300 0.032 0.000 2.588 178 Y HA 0.140 4.690 4.550 -0.000 0.000 0.247 178 Y C 1.589 177.602 175.900 0.188 0.000 1.157 178 Y CA -0.371 57.784 58.100 0.091 0.000 1.215 178 Y CB 0.024 38.529 38.460 0.075 0.000 1.245 178 Y HN -0.089 nan 8.280 nan 0.000 0.534 179 H N 0.691 119.841 119.070 0.134 0.000 2.319 179 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 179 H C 2.085 177.499 175.328 0.142 0.000 1.097 179 H CA 1.995 58.113 56.048 0.117 0.000 1.285 179 H CB 0.008 29.813 29.762 0.072 0.000 1.368 179 H HN 0.471 nan 8.280 nan 0.000 0.495 180 E N 0.159 120.508 120.200 0.249 0.000 2.028 180 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 180 E C 1.562 178.296 176.600 0.224 0.000 0.988 180 E CA 1.186 57.709 56.400 0.204 0.000 0.799 180 E CB 0.157 29.935 29.700 0.130 0.000 0.755 180 E HN 0.398 nan 8.360 nan 0.000 0.447 181 D N 0.559 121.082 120.400 0.205 0.000 2.133 181 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 181 D C 2.063 178.489 176.300 0.210 0.000 0.997 181 D CA 1.147 55.266 54.000 0.198 0.000 0.840 181 D CB -0.261 40.670 40.800 0.218 0.000 0.947 181 D HN 0.333 nan 8.370 nan 0.000 0.452 182 I N 0.357 121.057 120.570 0.217 0.000 2.202 182 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 182 I C 2.550 178.766 176.117 0.166 0.000 1.091 182 I CA 0.955 62.362 61.300 0.179 0.000 1.368 182 I CB -0.339 37.737 38.000 0.126 0.000 1.058 182 I HN 0.150 nan 8.210 nan 0.000 0.410 183 H N 1.048 120.175 119.070 0.095 0.000 2.290 183 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 183 H C 2.141 177.570 175.328 0.169 0.000 1.087 183 H CA 2.256 58.366 56.048 0.104 0.000 1.291 183 H CB -0.061 29.786 29.762 0.143 0.000 1.369 183 H HN 0.194 nan 8.280 nan 0.000 0.492 184 T N 0.573 115.241 114.554 0.190 0.000 2.699 184 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 184 T C 1.734 176.502 174.700 0.112 0.000 1.036 184 T CA 1.787 63.965 62.100 0.130 0.000 1.147 184 T CB -0.708 68.269 68.868 0.182 0.000 0.862 184 T HN 0.443 nan 8.240 nan 0.000 0.446 185 Y N 1.335 121.648 120.300 0.021 0.000 2.263 185 Y HA 0.068 4.618 4.550 -0.000 0.000 0.292 185 Y C 1.973 177.872 175.900 -0.001 0.000 1.130 185 Y CA 0.785 58.893 58.100 0.014 0.000 1.179 185 Y CB -0.464 38.005 38.460 0.016 0.000 0.998 185 Y HN 0.145 nan 8.280 nan 0.000 0.532 186 L N -0.407 120.752 121.223 -0.107 0.000 2.093 186 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 186 L C 2.581 179.464 176.870 0.023 0.000 1.085 186 L CA 0.983 55.711 54.840 -0.186 0.000 0.755 186 L CB -0.471 41.359 42.059 -0.381 0.000 0.904 186 L HN 0.097 nan 8.230 nan 0.000 0.435 187 R N 0.145 120.665 120.500 0.033 0.000 2.096 187 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 187 R C 2.029 178.326 176.300 -0.006 0.000 1.127 187 R CA 1.334 57.457 56.100 0.038 0.000 0.968 187 R CB -0.432 29.824 30.300 -0.074 0.000 0.861 187 R HN 0.515 nan 8.270 nan 0.000 0.440 188 E N 0.090 120.257 120.200 -0.056 0.000 2.047 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 188 E C 1.683 178.210 176.600 -0.120 0.000 0.987 188 E CA 0.991 57.349 56.400 -0.070 0.000 0.799 188 E CB 0.118 29.787 29.700 -0.052 0.000 0.752 188 E HN 0.029 nan 8.360 nan 0.000 0.449 189 M N 1.169 120.617 119.600 -0.253 0.000 2.254 189 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 189 M C 2.055 178.305 176.300 -0.083 0.000 1.066 189 M CA 1.487 56.647 55.300 -0.233 0.000 1.123 189 M CB -0.941 31.414 32.600 -0.409 0.000 1.388 189 M HN 0.279 nan 8.290 nan 0.000 0.425 190 E N -0.117 120.075 120.200 -0.014 0.000 2.150 190 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 190 E C 1.835 178.449 176.600 0.024 0.000 0.985 190 E CA 1.319 57.749 56.400 0.049 0.000 0.814 190 E CB -0.650 29.131 29.700 0.136 0.000 0.752 190 E HN 0.251 nan 8.360 nan 0.000 0.466 191 V N 1.652 121.571 119.914 0.009 0.000 2.295 191 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 191 V C 2.298 178.394 176.094 0.003 0.000 1.049 191 V CA 2.245 64.550 62.300 0.009 0.000 1.024 191 V CB -0.492 31.335 31.823 0.007 0.000 0.648 191 V HN 0.249 nan 8.190 nan 0.000 0.447 192 K N -0.814 119.580 120.400 -0.010 0.000 2.217 192 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 192 K C 1.806 178.404 176.600 -0.003 0.000 1.051 192 K CA 1.473 57.755 56.287 -0.009 0.000 0.952 192 K CB -0.261 32.227 32.500 -0.020 0.000 0.736 192 K HN 0.446 nan 8.250 nan 0.000 0.453 193 C N 1.332 120.632 119.300 0.000 0.000 2.673 193 C HA 0.155 4.615 4.460 -0.000 0.000 0.274 193 C C 0.805 175.813 174.990 0.030 0.000 1.276 193 C CA -0.769 58.258 59.018 0.013 0.000 1.701 193 C CB -0.946 26.802 27.740 0.014 0.000 1.836 193 C HN 0.255 nan 8.230 nan 0.000 0.596 194 K N 2.793 123.210 120.400 0.029 0.000 2.379 194 K HA 0.174 4.494 4.320 -0.000 0.000 0.284 194 K C -2.019 174.606 176.600 0.042 0.000 1.044 194 K CA -0.831 55.480 56.287 0.040 0.000 0.974 194 K CB 0.643 33.163 32.500 0.033 0.000 0.962 194 K HN 0.157 nan 8.250 nan 0.000 0.474 195 P HA -0.010 nan 4.420 nan 0.000 0.271 195 P C -1.219 176.136 177.300 0.092 0.000 1.244 195 P CA -0.208 62.934 63.100 0.070 0.000 0.793 195 P CB 0.428 32.197 31.700 0.116 0.000 0.984 196 K N 0.659 121.128 120.400 0.115 0.000 2.312 196 K HA 0.162 4.482 4.320 -0.000 0.000 0.287 196 K C 0.817 177.515 176.600 0.163 0.000 1.062 196 K CA -0.421 55.935 56.287 0.115 0.000 0.934 196 K CB 0.178 32.733 32.500 0.092 0.000 1.027 196 K HN 0.047 nan 8.250 nan 0.000 0.478 197 V N 3.946 123.898 119.914 0.063 0.000 2.282 197 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 197 V C 1.699 177.769 176.094 -0.039 0.000 1.057 197 V CA 2.249 64.551 62.300 0.003 0.000 1.032 197 V CB -0.551 31.242 31.823 -0.051 0.000 0.645 197 V HN 1.034 nan 8.190 nan 0.000 0.447 198 G N -1.394 107.394 108.800 -0.020 0.000 3.591 198 G HA2 0.056 4.016 3.960 -0.000 0.000 0.282 198 G HA3 0.056 4.016 3.960 -0.000 0.000 0.282 198 G C 0.861 175.739 174.900 -0.037 0.000 1.238 198 G CA 0.238 45.303 45.100 -0.060 0.000 0.993 198 G HN 0.689 nan 8.290 nan 0.000 0.542 199 Y N -1.049 119.241 120.300 -0.017 0.000 2.293 199 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 199 Y C 2.240 178.137 175.900 -0.005 0.000 1.137 199 Y CA 1.079 59.172 58.100 -0.011 0.000 1.202 199 Y CB -0.285 38.172 38.460 -0.005 0.000 0.990 199 Y HN 0.194 nan 8.280 nan 0.000 0.537 200 M N 1.571 120.893 119.600 -0.464 0.000 2.117 200 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 200 M C 2.317 178.568 176.300 -0.082 0.000 1.065 200 M CA 1.776 56.904 55.300 -0.286 0.000 1.114 200 M CB -0.569 31.794 32.600 -0.394 0.000 1.361 200 M HN 0.349 nan 8.290 nan 0.000 0.408 201 K N -0.243 120.102 120.400 -0.091 0.000 2.173 201 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 201 K C 1.380 177.976 176.600 -0.007 0.000 1.046 201 K CA 1.606 57.867 56.287 -0.045 0.000 0.929 201 K CB -0.041 32.429 32.500 -0.049 0.000 0.720 201 K HN 0.354 nan 8.250 nan 0.000 0.453 202 K N 0.029 120.442 120.400 0.022 0.000 2.374 202 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 202 K C -0.089 176.544 176.600 0.055 0.000 1.023 202 K CA 0.006 56.316 56.287 0.039 0.000 1.103 202 K CB 0.581 33.111 32.500 0.051 0.000 0.848 202 K HN 0.159 nan 8.250 nan 0.000 0.528 203 Q N 1.460 121.304 119.800 0.074 0.000 2.314 203 Q HA 0.098 4.438 4.340 -0.000 0.000 0.257 203 Q C -1.751 174.277 176.000 0.047 0.000 0.975 203 Q CA -1.504 54.347 55.803 0.080 0.000 0.933 203 Q CB 1.327 30.144 28.738 0.132 0.000 1.195 203 Q HN 0.052 nan 8.270 nan 0.000 0.426 204 P HA -0.133 nan 4.420 nan 0.000 0.216 204 P C 0.453 177.769 177.300 0.026 0.000 1.153 204 P CA 1.174 64.289 63.100 0.025 0.000 0.844 204 P CB 0.576 32.288 31.700 0.021 0.000 0.787 205 D N -0.591 119.830 120.400 0.035 0.000 2.392 205 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 205 D C 0.970 177.293 176.300 0.039 0.000 1.046 205 D CA -0.055 53.965 54.000 0.033 0.000 0.865 205 D CB 0.146 40.967 40.800 0.034 0.000 0.969 205 D HN 0.230 nan 8.370 nan 0.000 0.509 206 I N -1.209 119.393 120.570 0.053 0.000 2.648 206 I HA 0.609 4.779 4.170 -0.000 0.000 0.304 206 I C -0.207 175.939 176.117 0.048 0.000 1.009 206 I CA -0.706 60.630 61.300 0.060 0.000 1.114 206 I CB 2.134 40.188 38.000 0.090 0.000 1.293 206 I HN -0.177 nan 8.210 nan 0.000 0.449 207 T N -0.316 114.261 114.554 0.038 0.000 2.888 207 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 207 T C 0.647 175.356 174.700 0.015 0.000 1.063 207 T CA -0.800 61.308 62.100 0.014 0.000 1.010 207 T CB 1.460 70.332 68.868 0.006 0.000 1.214 207 T HN 0.635 nan 8.240 nan 0.000 0.533 208 N N 0.909 119.601 118.700 -0.013 0.000 2.094 208 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 208 N C 2.069 177.599 175.510 0.034 0.000 1.023 208 N CA 1.873 54.919 53.050 -0.006 0.000 0.857 208 N CB -0.652 37.819 38.487 -0.027 0.000 1.013 208 N HN 0.735 nan 8.380 nan 0.000 0.426 209 S N 0.350 116.067 115.700 0.029 0.000 2.406 209 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 209 S C 1.982 176.616 174.600 0.057 0.000 1.020 209 S CA 0.583 58.809 58.200 0.043 0.000 0.965 209 S CB -0.038 63.174 63.200 0.020 0.000 0.798 209 S HN 0.209 nan 8.310 nan 0.000 0.488 210 M N 0.761 120.391 119.600 0.049 0.000 2.175 210 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 210 M C 2.597 178.944 176.300 0.078 0.000 1.063 210 M CA 1.512 56.845 55.300 0.056 0.000 1.119 210 M CB -0.391 32.238 32.600 0.049 0.000 1.377 210 M HN 0.343 nan 8.290 nan 0.000 0.415 211 R N 0.742 121.295 120.500 0.089 0.000 2.096 211 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 211 R C 2.154 178.522 176.300 0.112 0.000 1.127 211 R CA 1.546 57.713 56.100 0.112 0.000 0.968 211 R CB -0.224 30.150 30.300 0.124 0.000 0.861 211 R HN 0.356 nan 8.270 nan 0.000 0.440 212 A N 1.034 123.920 122.820 0.109 0.000 1.933 212 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 212 A C 2.116 179.777 177.584 0.128 0.000 1.175 212 A CA 1.342 53.453 52.037 0.125 0.000 0.628 212 A CB -0.434 18.669 19.000 0.172 0.000 0.814 212 A HN 0.349 nan 8.150 nan 0.000 0.444 213 I N -0.917 119.725 120.570 0.120 0.000 2.179 213 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 213 I C 2.420 178.633 176.117 0.159 0.000 1.088 213 I CA 1.289 62.662 61.300 0.121 0.000 1.357 213 I CB -0.257 37.791 38.000 0.078 0.000 1.051 213 I HN 0.432 nan 8.210 nan 0.000 0.409 214 L N 0.368 121.682 121.223 0.151 0.000 1.989 214 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 214 L C 2.440 179.471 176.870 0.269 0.000 1.071 214 L CA 1.881 56.854 54.840 0.222 0.000 0.749 214 L CB -0.538 41.623 42.059 0.171 0.000 0.890 214 L HN 0.007 nan 8.230 nan 0.000 0.431 215 V N -0.073 119.943 119.914 0.169 0.000 2.332 215 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 215 V C 2.327 178.484 176.094 0.106 0.000 1.055 215 V CA 2.108 64.474 62.300 0.111 0.000 1.038 215 V CB -0.949 30.907 31.823 0.055 0.000 0.651 215 V HN 0.604 nan 8.190 nan 0.000 0.450 216 D N -1.395 119.082 120.400 0.128 0.000 2.144 216 D HA -0.259 4.381 4.640 -0.000 0.000 0.199 216 D C 1.870 178.274 176.300 0.173 0.000 0.984 216 D CA 1.456 55.527 54.000 0.118 0.000 0.834 216 D CB -0.183 40.690 40.800 0.121 0.000 0.955 216 D HN 0.571 nan 8.370 nan 0.000 0.465 217 W N 0.872 122.199 121.300 0.046 0.000 2.381 217 W HA -0.070 4.590 4.660 -0.000 0.000 0.301 217 W C 1.661 178.220 176.519 0.066 0.000 1.205 217 W CA 1.128 58.506 57.345 0.055 0.000 1.285 217 W CB -0.408 29.088 29.460 0.060 0.000 1.133 217 W HN 0.009 nan 8.180 nan 0.000 0.521 218 L N -0.082 121.126 121.223 -0.025 0.000 2.079 218 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 218 L C 2.307 179.076 176.870 -0.168 0.000 1.081 218 L CA 1.323 56.033 54.840 -0.216 0.000 0.752 218 L CB -1.410 40.633 42.059 -0.027 0.000 0.896 218 L HN -0.134 nan 8.230 nan 0.000 0.433 219 V N 0.056 119.924 119.914 -0.075 0.000 2.282 219 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 219 V C 2.448 178.499 176.094 -0.071 0.000 1.057 219 V CA 2.049 64.319 62.300 -0.049 0.000 1.032 219 V CB -0.573 31.246 31.823 -0.006 0.000 0.645 219 V HN 0.498 nan 8.190 nan 0.000 0.447 220 E N -0.144 119.998 120.200 -0.096 0.000 2.058 220 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 220 E C 2.265 178.758 176.600 -0.179 0.000 0.997 220 E CA 1.649 57.983 56.400 -0.110 0.000 0.801 220 E CB -0.340 29.313 29.700 -0.079 0.000 0.746 220 E HN 0.488 nan 8.360 nan 0.000 0.450 221 V N 1.137 120.846 119.914 -0.341 0.000 2.287 221 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 221 V C 2.443 178.507 176.094 -0.049 0.000 1.053 221 V CA 2.067 64.209 62.300 -0.264 0.000 1.027 221 V CB -1.123 30.403 31.823 -0.494 0.000 0.646 221 V HN 0.425 nan 8.190 nan 0.000 0.447 222 G N -0.654 108.111 108.800 -0.059 0.000 2.442 222 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 222 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 222 G C 1.518 176.433 174.900 0.025 0.000 1.141 222 G CA 0.767 45.876 45.100 0.015 0.000 0.763 222 G HN 0.475 nan 8.290 nan 0.000 0.554 223 E N 0.326 120.517 120.200 -0.014 0.000 2.047 223 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 223 E C 2.400 178.964 176.600 -0.059 0.000 0.987 223 E CA 1.164 57.553 56.400 -0.017 0.000 0.799 223 E CB -0.253 29.434 29.700 -0.021 0.000 0.752 223 E HN 0.485 nan 8.360 nan 0.000 0.449 224 E N 0.206 120.332 120.200 -0.124 0.000 2.058 224 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 224 E C 1.219 177.584 176.600 -0.392 0.000 0.997 224 E CA 1.333 57.563 56.400 -0.282 0.000 0.801 224 E CB -0.341 29.121 29.700 -0.396 0.000 0.746 224 E HN 0.345 nan 8.360 nan 0.000 0.450 225 Y N 0.146 120.400 120.300 -0.077 0.000 2.468 225 Y HA 0.299 4.849 4.550 -0.000 0.000 0.268 225 Y C -0.108 175.773 175.900 -0.032 0.000 1.177 225 Y CA -0.050 58.006 58.100 -0.073 0.000 1.265 225 Y CB 0.205 38.590 38.460 -0.126 0.000 1.103 225 Y HN -0.139 nan 8.280 nan 0.000 0.522 226 K N 0.892 121.333 120.400 0.069 0.000 3.257 226 K HA -0.202 4.118 4.320 -0.000 0.000 0.270 226 K C -0.789 175.868 176.600 0.095 0.000 0.984 226 K CA 0.180 56.504 56.287 0.062 0.000 0.739 226 K CB -1.801 30.721 32.500 0.037 0.000 1.351 226 K HN 0.368 nan 8.250 nan 0.000 0.463 227 L N 0.992 122.279 121.223 0.106 0.000 2.421 227 L HA 0.176 4.516 4.340 -0.000 0.000 0.263 227 L C 1.283 178.217 176.870 0.107 0.000 1.122 227 L CA -0.908 53.999 54.840 0.111 0.000 0.804 227 L CB 0.582 42.708 42.059 0.111 0.000 1.150 227 L HN 0.189 nan 8.230 nan 0.000 0.457 228 Q N 1.170 121.035 119.800 0.108 0.000 2.432 228 Q HA -0.011 4.329 4.340 -0.000 0.000 0.264 228 Q C 0.623 176.703 176.000 0.133 0.000 1.035 228 Q CA 0.061 55.934 55.803 0.117 0.000 0.908 228 Q CB 0.439 29.239 28.738 0.103 0.000 1.280 228 Q HN 0.465 nan 8.270 nan 0.000 0.455 229 N N 1.653 120.455 118.700 0.169 0.000 2.166 229 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 229 N C 1.410 177.077 175.510 0.262 0.000 1.019 229 N CA 1.109 54.288 53.050 0.216 0.000 0.856 229 N CB -0.007 38.646 38.487 0.278 0.000 0.993 229 N HN 0.559 nan 8.380 nan 0.000 0.426 230 E N 0.545 120.851 120.200 0.177 0.000 2.130 230 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 230 E C 1.488 178.157 176.600 0.115 0.000 0.998 230 E CA 1.602 58.078 56.400 0.128 0.000 0.806 230 E CB -0.468 29.275 29.700 0.072 0.000 0.738 230 E HN 0.285 nan 8.360 nan 0.000 0.459 231 T N 1.161 115.775 114.554 0.101 0.000 2.746 231 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 231 T C 1.782 176.483 174.700 0.001 0.000 1.039 231 T CA 1.132 63.268 62.100 0.061 0.000 1.142 231 T CB -0.355 68.566 68.868 0.088 0.000 0.866 231 T HN 0.179 nan 8.240 nan 0.000 0.444 232 L N 0.135 121.369 121.223 0.019 0.000 2.012 232 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 232 L C 2.501 179.299 176.870 -0.120 0.000 1.073 232 L CA 2.005 56.812 54.840 -0.055 0.000 0.748 232 L CB -0.423 41.595 42.059 -0.069 0.000 0.891 232 L HN 0.389 nan 8.230 nan 0.000 0.431 233 H N -0.586 118.444 119.070 -0.066 0.000 2.387 233 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 233 H C 2.238 177.459 175.328 -0.180 0.000 1.090 233 H CA 1.790 57.786 56.048 -0.087 0.000 1.332 233 H CB -0.078 29.652 29.762 -0.054 0.000 1.386 233 H HN 0.271 nan 8.280 nan 0.000 0.516 234 L N -0.396 120.737 121.223 -0.151 0.000 2.056 234 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 234 L C 2.739 179.054 176.870 -0.925 0.000 1.078 234 L CA 0.870 55.403 54.840 -0.511 0.000 0.749 234 L CB -0.517 41.249 42.059 -0.489 0.000 0.901 234 L HN 0.352 nan 8.230 nan 0.000 0.433 235 A N -0.232 122.245 122.820 -0.572 0.000 1.883 235 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 235 A C 2.322 179.769 177.584 -0.228 0.000 1.186 235 A CA 1.974 53.770 52.037 -0.401 0.000 0.624 235 A CB -0.904 18.000 19.000 -0.160 0.000 0.822 235 A HN 0.203 nan 8.150 nan 0.000 0.444 236 V N 1.415 121.232 119.914 -0.161 0.000 2.343 236 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 236 V C 2.554 178.631 176.094 -0.029 0.000 1.051 236 V CA 2.148 64.411 62.300 -0.063 0.000 1.036 236 V CB -1.051 30.737 31.823 -0.059 0.000 0.654 236 V HN 0.796 nan 8.190 nan 0.000 0.451 237 N N -0.086 118.564 118.700 -0.084 0.000 2.069 237 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 237 N C 1.961 177.539 175.510 0.113 0.000 1.031 237 N CA 1.997 55.048 53.050 0.002 0.000 0.852 237 N CB -0.210 38.263 38.487 -0.023 0.000 1.018 237 N HN 0.502 nan 8.380 nan 0.000 0.423 238 Y N 1.261 121.545 120.300 -0.025 0.000 2.242 238 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 238 Y C 2.487 178.384 175.900 -0.004 0.000 1.137 238 Y CA 0.224 58.302 58.100 -0.036 0.000 1.181 238 Y CB -0.801 37.612 38.460 -0.080 0.000 0.989 238 Y HN 0.064 nan 8.280 nan 0.000 0.527 239 I N -0.116 120.534 120.570 0.133 0.000 2.202 239 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 239 I C 1.938 178.099 176.117 0.074 0.000 1.091 239 I CA 1.512 62.866 61.300 0.089 0.000 1.368 239 I CB -0.321 37.717 38.000 0.064 0.000 1.058 239 I HN 0.055 nan 8.210 nan 0.000 0.410 240 D N 0.710 121.147 120.400 0.061 0.000 2.144 240 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 240 D C 2.367 178.572 176.300 -0.157 0.000 0.984 240 D CA 1.138 55.135 54.000 -0.006 0.000 0.834 240 D CB -0.150 40.745 40.800 0.157 0.000 0.955 240 D HN 0.271 nan 8.370 nan 0.000 0.465 241 R N -0.563 119.927 120.500 -0.017 0.000 2.073 241 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 241 R C 2.212 178.474 176.300 -0.064 0.000 1.120 241 R CA 0.533 56.614 56.100 -0.032 0.000 0.967 241 R CB -0.391 29.929 30.300 0.033 0.000 0.862 241 R HN 0.146 nan 8.270 nan 0.000 0.436 242 F N 1.315 121.182 119.950 -0.139 0.000 2.102 242 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 242 F C 1.696 177.376 175.800 -0.201 0.000 1.105 242 F CA 1.470 59.387 58.000 -0.138 0.000 1.239 242 F CB -0.035 38.906 39.000 -0.098 0.000 0.991 242 F HN -0.098 nan 8.300 nan 0.000 0.474 243 L N -0.785 120.357 121.223 -0.135 0.000 2.478 243 L HA -0.101 4.239 4.340 -0.000 0.000 0.223 243 L C 2.229 178.724 176.870 -0.624 0.000 1.140 243 L CA 0.511 55.145 54.840 -0.344 0.000 0.842 243 L CB -0.657 41.184 42.059 -0.363 0.000 0.953 243 L HN 0.062 nan 8.230 nan 0.000 0.452 244 S N -0.488 114.852 115.700 -0.598 0.000 2.447 244 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 244 S C 1.906 176.393 174.600 -0.187 0.000 1.006 244 S CA 1.461 59.448 58.200 -0.355 0.000 0.957 244 S CB 0.044 63.124 63.200 -0.199 0.000 0.773 244 S HN 0.653 nan 8.310 nan 0.000 0.507 245 S N -1.189 114.362 115.700 -0.248 0.000 2.679 245 S HA 0.383 4.853 4.470 -0.000 0.000 0.258 245 S C 0.188 174.635 174.600 -0.255 0.000 1.068 245 S CA -0.466 57.610 58.200 -0.206 0.000 1.115 245 S CB 0.263 63.344 63.200 -0.198 0.000 1.078 245 S HN 0.113 nan 8.310 nan 0.000 0.603 246 M N 2.724 122.100 119.600 -0.374 0.000 2.114 246 M HA 0.480 4.960 4.480 -0.000 0.000 0.332 246 M C -0.229 175.969 176.300 -0.171 0.000 1.014 246 M CA -0.290 54.781 55.300 -0.382 0.000 0.956 246 M CB 1.127 33.207 32.600 -0.867 0.000 1.551 246 M HN 0.208 nan 8.290 nan 0.000 0.427 247 S N 2.854 118.506 115.700 -0.080 0.000 2.531 247 S HA 0.500 4.970 4.470 -0.000 0.000 0.279 247 S C -0.478 174.145 174.600 0.038 0.000 1.305 247 S CA -0.354 57.844 58.200 -0.004 0.000 1.058 247 S CB 0.208 63.407 63.200 -0.001 0.000 0.899 247 S HN 0.515 nan 8.310 nan 0.000 0.493 248 V N 6.629 126.586 119.914 0.073 0.000 2.686 248 V HA 0.393 4.512 4.120 -0.000 0.000 0.306 248 V C -0.145 175.994 176.094 0.075 0.000 1.065 248 V CA -0.858 61.500 62.300 0.095 0.000 0.894 248 V CB 1.825 33.736 31.823 0.147 0.000 1.004 248 V HN 0.813 nan 8.190 nan 0.000 0.424 249 L N 4.520 125.780 121.223 0.062 0.000 2.417 249 L HA 0.385 4.725 4.340 -0.000 0.000 0.268 249 L C 2.005 178.909 176.870 0.055 0.000 1.158 249 L CA -0.323 54.548 54.840 0.051 0.000 0.819 249 L CB 0.848 42.933 42.059 0.044 0.000 1.112 249 L HN 0.860 nan 8.230 nan 0.000 0.458 250 R N 1.768 122.296 120.500 0.047 0.000 2.127 250 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 250 R C 1.417 177.745 176.300 0.046 0.000 1.134 250 R CA 1.538 57.665 56.100 0.044 0.000 0.975 250 R CB -0.598 29.720 30.300 0.030 0.000 0.865 250 R HN 0.819 nan 8.270 nan 0.000 0.447 251 G N 0.462 109.293 108.800 0.051 0.000 2.848 251 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 251 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 251 G C 1.071 176.064 174.900 0.155 0.000 1.152 251 G CA -0.043 45.099 45.100 0.070 0.000 0.789 251 G HN 0.124 nan 8.290 nan 0.000 0.531 252 K N -0.439 120.028 120.400 0.111 0.000 2.402 252 K HA 0.274 4.594 4.320 -0.000 0.000 0.203 252 K C 1.792 178.395 176.600 0.006 0.000 1.077 252 K CA -0.398 55.930 56.287 0.068 0.000 1.051 252 K CB 0.274 32.796 32.500 0.036 0.000 0.907 252 K HN 0.267 nan 8.250 nan 0.000 0.554 253 L N 1.984 123.234 121.223 0.045 0.000 2.046 253 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 253 L C 2.364 179.242 176.870 0.014 0.000 1.077 253 L CA 1.949 56.810 54.840 0.034 0.000 0.747 253 L CB -0.289 41.805 42.059 0.058 0.000 0.896 253 L HN 0.231 nan 8.230 nan 0.000 0.432 254 Q N -1.329 118.494 119.800 0.039 0.000 2.167 254 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 254 Q C 2.169 178.161 176.000 -0.012 0.000 0.970 254 Q CA 1.513 57.334 55.803 0.032 0.000 0.855 254 Q CB -0.150 28.581 28.738 -0.012 0.000 0.911 254 Q HN 0.492 nan 8.270 nan 0.000 0.438 255 L N -0.137 120.909 121.223 -0.295 0.000 2.027 255 L HA -0.133 4.206 4.340 -0.000 0.000 0.206 255 L C 2.134 178.808 176.870 -0.327 0.000 1.074 255 L CA 1.396 55.849 54.840 -0.645 0.000 0.745 255 L CB -0.693 40.753 42.059 -1.021 0.000 0.898 255 L HN 0.083 nan 8.230 nan 0.000 0.433 256 V N 0.147 119.901 119.914 -0.267 0.000 2.287 256 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 256 V C 2.597 178.570 176.094 -0.201 0.000 1.053 256 V CA 1.984 64.087 62.300 -0.329 0.000 1.027 256 V CB -1.632 30.003 31.823 -0.313 0.000 0.646 256 V HN 0.637 nan 8.190 nan 0.000 0.447 257 G N -0.864 107.909 108.800 -0.045 0.000 2.418 257 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 257 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 257 G C 1.684 176.662 174.900 0.131 0.000 1.158 257 G CA 1.487 46.637 45.100 0.084 0.000 0.771 257 G HN 0.479 nan 8.290 nan 0.000 0.545 258 T N 1.729 116.388 114.554 0.176 0.000 2.684 258 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 258 T C 2.818 177.465 174.700 -0.088 0.000 1.036 258 T CA 1.638 63.847 62.100 0.183 0.000 1.148 258 T CB -0.406 68.613 68.868 0.253 0.000 0.863 258 T HN 0.372 nan 8.240 nan 0.000 0.436 259 A N 1.461 124.190 122.820 -0.151 0.000 1.902 259 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 259 A C 2.670 180.133 177.584 -0.200 0.000 1.181 259 A CA 1.819 53.723 52.037 -0.222 0.000 0.623 259 A CB -1.148 17.711 19.000 -0.235 0.000 0.818 259 A HN 0.507 nan 8.150 nan 0.000 0.443 260 A N -1.112 121.628 122.820 -0.134 0.000 1.908 260 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 260 A C 2.174 179.754 177.584 -0.007 0.000 1.181 260 A CA 2.299 54.336 52.037 -0.001 0.000 0.627 260 A CB -0.463 18.552 19.000 0.025 0.000 0.818 260 A HN 0.526 nan 8.150 nan 0.000 0.445 261 M N -0.932 118.618 119.600 -0.083 0.000 2.175 261 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 261 M C 1.861 177.991 176.300 -0.282 0.000 1.063 261 M CA 1.405 56.657 55.300 -0.079 0.000 1.119 261 M CB -0.515 32.135 32.600 0.083 0.000 1.377 261 M HN 0.395 nan 8.290 nan 0.000 0.415 262 L N -0.244 120.547 121.223 -0.720 0.000 2.017 262 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 262 L C 1.999 178.690 176.870 -0.298 0.000 1.073 262 L CA 1.911 56.196 54.840 -0.924 0.000 0.745 262 L CB -0.861 40.642 42.059 -0.927 0.000 0.894 262 L HN 0.392 nan 8.230 nan 0.000 0.432 263 L N -0.429 120.699 121.223 -0.157 0.000 1.994 263 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 263 L C 2.732 179.707 176.870 0.175 0.000 1.071 263 L CA 1.395 56.236 54.840 0.001 0.000 0.745 263 L CB -1.001 41.041 42.059 -0.028 0.000 0.892 263 L HN 0.419 nan 8.230 nan 0.000 0.431 264 A N -0.662 122.294 122.820 0.227 0.000 1.940 264 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 264 A C 2.476 180.168 177.584 0.180 0.000 1.176 264 A CA 2.264 54.418 52.037 0.196 0.000 0.631 264 A CB -0.602 18.369 19.000 -0.049 0.000 0.814 264 A HN 0.434 nan 8.150 nan 0.000 0.446 265 S N -0.308 115.465 115.700 0.122 0.000 2.368 265 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 265 S C 1.915 176.597 174.600 0.136 0.000 1.029 265 S CA 1.498 59.786 58.200 0.148 0.000 0.988 265 S CB -0.231 63.099 63.200 0.216 0.000 0.838 265 S HN 0.644 nan 8.310 nan 0.000 0.462 266 K N 0.383 120.851 120.400 0.114 0.000 2.063 266 K HA -0.098 4.221 4.320 -0.000 0.000 0.208 266 K C 1.838 178.515 176.600 0.129 0.000 1.048 266 K CA 1.438 57.785 56.287 0.100 0.000 0.928 266 K CB -0.289 32.254 32.500 0.073 0.000 0.713 266 K HN 0.330 nan 8.250 nan 0.000 0.442 267 F N 1.552 121.533 119.950 0.051 0.000 2.163 267 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 267 F C 2.244 178.069 175.800 0.043 0.000 1.094 267 F CA 1.524 59.559 58.000 0.059 0.000 1.290 267 F CB 0.216 39.282 39.000 0.111 0.000 1.017 267 F HN -0.069 nan 8.300 nan 0.000 0.483 268 E N -0.122 120.204 120.200 0.210 0.000 2.340 268 E HA 0.048 4.398 4.350 -0.000 0.000 0.198 268 E C 0.146 176.769 176.600 0.038 0.000 0.961 268 E CA 0.150 56.627 56.400 0.129 0.000 0.905 268 E CB 0.013 29.852 29.700 0.233 0.000 0.884 268 E HN 0.204 nan 8.360 nan 0.000 0.491 269 E N 0.421 120.650 120.200 0.049 0.000 2.301 269 E HA 0.127 4.477 4.350 -0.000 0.000 0.275 269 E C 1.145 177.714 176.600 -0.050 0.000 1.030 269 E CA -0.193 56.225 56.400 0.029 0.000 0.852 269 E CB 1.347 31.097 29.700 0.084 0.000 1.060 269 E HN 0.177 nan 8.360 nan 0.000 0.401 270 I N 1.156 121.654 120.570 -0.119 0.000 2.179 270 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 270 I C 0.331 176.201 176.117 -0.412 0.000 1.088 270 I CA 1.399 62.500 61.300 -0.332 0.000 1.357 270 I CB -0.015 37.694 38.000 -0.484 0.000 1.051 270 I HN 0.384 nan 8.210 nan 0.000 0.409 271 Y N 1.467 121.784 120.300 0.028 0.000 2.805 271 Y HA 0.375 4.925 4.550 -0.000 0.000 0.339 271 Y C -2.228 173.698 175.900 0.044 0.000 1.012 271 Y CA -3.359 54.759 58.100 0.031 0.000 1.262 271 Y CB -0.312 38.164 38.460 0.026 0.000 1.100 271 Y HN -0.020 nan 8.280 nan 0.000 0.559 272 P HA 0.223 nan 4.420 nan 0.000 0.274 272 P C -2.571 174.809 177.300 0.133 0.000 1.231 272 P CA -1.523 61.672 63.100 0.158 0.000 0.790 272 P CB 0.495 32.286 31.700 0.152 0.000 0.951 273 P HA 0.077 nan 4.420 nan 0.000 0.269 273 P C 0.002 177.343 177.300 0.068 0.000 1.215 273 P CA -0.078 62.950 63.100 -0.120 0.000 0.780 273 P CB 0.292 31.546 31.700 -0.743 0.000 0.898 274 E N 0.536 120.751 120.200 0.025 0.000 2.392 274 E HA 0.076 4.426 4.350 -0.000 0.000 0.256 274 E C 0.511 177.224 176.600 0.188 0.000 1.145 274 E CA -0.835 55.626 56.400 0.102 0.000 0.929 274 E CB 0.236 29.973 29.700 0.062 0.000 0.998 274 E HN 0.015 nan 8.360 nan 0.000 0.442 275 V N 1.380 121.409 119.914 0.193 0.000 2.392 275 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 275 V C 2.295 178.514 176.094 0.208 0.000 1.059 275 V CA 2.442 64.876 62.300 0.223 0.000 1.051 275 V CB -1.077 30.818 31.823 0.120 0.000 0.658 275 V HN 0.859 nan 8.190 nan 0.000 0.455 276 A N -0.212 122.689 122.820 0.136 0.000 1.908 276 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 276 A C 2.171 179.837 177.584 0.137 0.000 1.181 276 A CA 2.043 54.153 52.037 0.123 0.000 0.627 276 A CB -0.469 18.578 19.000 0.078 0.000 0.818 276 A HN 0.640 nan 8.150 nan 0.000 0.445 277 E N -1.169 119.063 120.200 0.053 0.000 2.077 277 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 277 E C 1.665 178.243 176.600 -0.038 0.000 0.989 277 E CA 1.320 57.706 56.400 -0.024 0.000 0.800 277 E CB -0.316 29.213 29.700 -0.284 0.000 0.746 277 E HN 0.688 nan 8.360 nan 0.000 0.452 278 F N 0.424 120.383 119.950 0.015 0.000 2.171 278 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 278 F C 2.301 178.204 175.800 0.171 0.000 1.090 278 F CA 0.752 58.793 58.000 0.068 0.000 1.293 278 F CB -0.574 38.438 39.000 0.021 0.000 1.013 278 F HN -0.114 nan 8.300 nan 0.000 0.486 279 V N -0.784 119.323 119.914 0.322 0.000 2.295 279 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 279 V C 2.091 178.340 176.094 0.259 0.000 1.049 279 V CA 2.093 64.553 62.300 0.267 0.000 1.024 279 V CB -0.941 31.007 31.823 0.209 0.000 0.648 279 V HN 0.423 nan 8.190 nan 0.000 0.447 280 Y N 1.832 122.221 120.300 0.148 0.000 2.181 280 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 280 Y C 2.157 178.160 175.900 0.172 0.000 1.146 280 Y CA 2.156 60.336 58.100 0.132 0.000 1.164 280 Y CB -0.298 38.228 38.460 0.111 0.000 0.982 280 Y HN 0.415 nan 8.280 nan 0.000 0.515 281 I N -1.333 119.354 120.570 0.195 0.000 3.291 281 I HA -0.022 4.148 4.170 -0.000 0.000 0.279 281 I C 1.841 178.165 176.117 0.344 0.000 1.294 281 I CA 1.392 62.818 61.300 0.210 0.000 1.428 281 I CB -1.082 37.136 38.000 0.363 0.000 1.070 281 I HN 0.228 nan 8.210 nan 0.000 0.478 282 T N -3.166 111.553 114.554 0.275 0.000 3.148 282 T HA 0.003 4.353 4.350 -0.000 0.000 0.253 282 T C 0.777 175.446 174.700 -0.053 0.000 1.134 282 T CA 0.176 62.360 62.100 0.140 0.000 1.051 282 T CB -0.650 68.356 68.868 0.231 0.000 0.959 282 T HN 0.466 nan 8.240 nan 0.000 0.525 283 D N 2.704 123.045 120.400 -0.099 0.000 2.723 283 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 283 D C -0.556 175.672 176.300 -0.121 0.000 1.138 283 D CA 1.129 55.026 54.000 -0.172 0.000 0.676 283 D CB -1.351 39.357 40.800 -0.153 0.000 1.069 283 D HN 0.671 nan 8.370 nan 0.000 0.430 284 D N -2.379 117.981 120.400 -0.066 0.000 2.811 284 D HA -0.217 4.422 4.640 -0.000 0.000 0.231 284 D C 1.143 177.376 176.300 -0.111 0.000 1.157 284 D CA 1.362 55.341 54.000 -0.034 0.000 0.716 284 D CB -1.864 38.933 40.800 -0.005 0.000 1.077 284 D HN 0.408 nan 8.370 nan 0.000 0.428 285 T N -1.488 112.928 114.554 -0.230 0.000 2.788 285 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 285 T C 0.724 175.083 174.700 -0.568 0.000 1.044 285 T CA 1.283 63.086 62.100 -0.495 0.000 1.139 285 T CB -0.028 68.360 68.868 -0.801 0.000 0.867 285 T HN 0.335 nan 8.240 nan 0.000 0.454 286 Y N 0.563 120.864 120.300 0.001 0.000 2.570 286 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 286 Y C 0.673 176.591 175.900 0.030 0.000 1.014 286 Y CA -1.928 56.179 58.100 0.012 0.000 1.063 286 Y CB 0.847 39.315 38.460 0.014 0.000 1.272 286 Y HN -0.091 nan 8.280 nan 0.000 0.477 287 T N -2.407 112.267 114.554 0.199 0.000 2.847 287 T HA 0.217 4.567 4.350 -0.000 0.000 0.279 287 T C 1.109 175.882 174.700 0.121 0.000 0.984 287 T CA -0.753 61.424 62.100 0.127 0.000 0.988 287 T CB 1.263 70.183 68.868 0.087 0.000 1.040 287 T HN 0.791 nan 8.240 nan 0.000 0.528 288 K N 0.431 120.890 120.400 0.098 0.000 2.097 288 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 288 K C 2.122 178.756 176.600 0.057 0.000 1.049 288 K CA 1.339 57.677 56.287 0.085 0.000 0.933 288 K CB -0.181 32.366 32.500 0.079 0.000 0.717 288 K HN 0.592 nan 8.250 nan 0.000 0.442 289 K N 0.406 120.835 120.400 0.049 0.000 2.097 289 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 289 K C 2.309 178.918 176.600 0.014 0.000 1.049 289 K CA 1.501 57.805 56.287 0.029 0.000 0.933 289 K CB 0.043 32.559 32.500 0.026 0.000 0.717 289 K HN 0.243 nan 8.250 nan 0.000 0.442 290 Q N -0.057 119.758 119.800 0.025 0.000 2.079 290 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 290 Q C 2.051 178.021 176.000 -0.049 0.000 0.974 290 Q CA 1.194 56.995 55.803 -0.005 0.000 0.840 290 Q CB 0.174 28.932 28.738 0.032 0.000 0.898 290 Q HN 0.109 nan 8.270 nan 0.000 0.430 291 V N 0.667 120.568 119.914 -0.022 0.000 2.358 291 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 291 V C 2.063 178.124 176.094 -0.056 0.000 1.047 291 V CA 1.146 63.415 62.300 -0.051 0.000 1.035 291 V CB -0.358 31.473 31.823 0.014 0.000 0.658 291 V HN 0.307 nan 8.190 nan 0.000 0.452 292 L N -0.320 120.891 121.223 -0.020 0.000 2.056 292 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 292 L C 2.542 179.410 176.870 -0.004 0.000 1.078 292 L CA 1.710 56.544 54.840 -0.009 0.000 0.749 292 L CB -1.232 40.835 42.059 0.014 0.000 0.901 292 L HN 0.250 nan 8.230 nan 0.000 0.433 293 R N -1.382 119.104 120.500 -0.022 0.000 2.096 293 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 293 R C 2.126 178.404 176.300 -0.036 0.000 1.127 293 R CA 1.488 57.562 56.100 -0.042 0.000 0.968 293 R CB -0.348 29.916 30.300 -0.060 0.000 0.861 293 R HN 0.241 nan 8.270 nan 0.000 0.440 294 M N 1.194 120.751 119.600 -0.073 0.000 2.175 294 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 294 M C 1.966 178.193 176.300 -0.121 0.000 1.063 294 M CA 1.648 56.879 55.300 -0.115 0.000 1.119 294 M CB -0.173 32.307 32.600 -0.199 0.000 1.377 294 M HN 0.068 nan 8.290 nan 0.000 0.415 295 E N -1.101 119.036 120.200 -0.104 0.000 2.038 295 E HA -0.345 4.005 4.350 -0.000 0.000 0.195 295 E C 2.060 178.609 176.600 -0.086 0.000 1.000 295 E CA 2.017 58.345 56.400 -0.120 0.000 0.803 295 E CB -0.524 29.115 29.700 -0.102 0.000 0.750 295 E HN 0.811 nan 8.360 nan 0.000 0.448 296 H N -0.476 118.523 119.070 -0.120 0.000 2.353 296 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 296 H C 2.227 177.502 175.328 -0.089 0.000 1.103 296 H CA 1.615 57.605 56.048 -0.097 0.000 1.293 296 H CB -0.030 29.710 29.762 -0.036 0.000 1.372 296 H HN 0.255 nan 8.280 nan 0.000 0.501 297 L N 0.113 121.445 121.223 0.182 0.000 2.056 297 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 297 L C 2.354 179.318 176.870 0.156 0.000 1.078 297 L CA 1.192 56.137 54.840 0.175 0.000 0.749 297 L CB -0.638 41.515 42.059 0.156 0.000 0.901 297 L HN 0.251 nan 8.230 nan 0.000 0.433 298 V N -0.356 119.569 119.914 0.019 0.000 2.287 298 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 298 V C 2.594 178.612 176.094 -0.127 0.000 1.053 298 V CA 2.073 64.364 62.300 -0.014 0.000 1.027 298 V CB -0.579 31.089 31.823 -0.258 0.000 0.646 298 V HN 0.428 nan 8.190 nan 0.000 0.447 299 L N -0.012 121.018 121.223 -0.321 0.000 2.043 299 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 299 L C 2.623 179.208 176.870 -0.475 0.000 1.075 299 L CA 2.339 56.786 54.840 -0.655 0.000 0.752 299 L CB -0.653 40.732 42.059 -1.123 0.000 0.891 299 L HN 0.380 nan 8.230 nan 0.000 0.432 300 K N 0.070 120.337 120.400 -0.221 0.000 2.026 300 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 300 K C 1.959 178.547 176.600 -0.020 0.000 1.048 300 K CA 1.737 58.001 56.287 -0.038 0.000 0.929 300 K CB -0.096 32.443 32.500 0.064 0.000 0.713 300 K HN 0.090 nan 8.250 nan 0.000 0.439 301 V N 1.726 121.634 119.914 -0.009 0.000 2.427 301 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 301 V C 2.018 178.081 176.094 -0.052 0.000 1.051 301 V CA 1.378 63.653 62.300 -0.042 0.000 1.048 301 V CB -0.257 31.512 31.823 -0.090 0.000 0.666 301 V HN 0.341 nan 8.190 nan 0.000 0.456 302 L N 0.761 121.945 121.223 -0.064 0.000 2.612 302 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 302 L C 1.297 178.128 176.870 -0.065 0.000 1.140 302 L CA 0.667 55.453 54.840 -0.091 0.000 0.896 302 L CB -1.135 40.817 42.059 -0.179 0.000 1.065 302 L HN 0.633 nan 8.230 nan 0.000 0.447 303 T N -3.227 111.318 114.554 -0.015 0.000 3.708 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.375 303 T C 0.420 175.255 174.700 0.225 0.000 0.763 303 T CA 0.700 62.865 62.100 0.109 0.000 1.915 303 T CB -2.710 66.202 68.868 0.073 0.000 1.783 303 T HN 0.415 nan 8.240 nan 0.000 0.734 304 F N -1.341 118.546 119.950 -0.106 0.000 3.048 304 F HA -0.173 4.354 4.527 0.000 0.000 0.287 304 F C 0.597 176.326 175.800 -0.119 0.000 0.796 304 F CA 1.160 59.091 58.000 -0.116 0.000 1.111 304 F CB -1.394 37.559 39.000 -0.078 0.000 1.320 304 F HN 0.487 nan 8.300 nan 0.000 0.430 305 D N 1.890 122.279 120.400 -0.018 0.000 2.522 305 D HA 0.307 4.947 4.640 -0.000 0.000 0.218 305 D C 1.141 177.345 176.300 -0.160 0.000 1.149 305 D CA -0.034 53.942 54.000 -0.040 0.000 0.981 305 D CB 0.404 41.194 40.800 -0.017 0.000 1.041 305 D HN 0.338 nan 8.370 nan 0.000 0.518 306 L N 0.271 121.358 121.223 -0.226 0.000 2.664 306 L HA 0.204 4.544 4.340 -0.000 0.000 0.233 306 L C 1.300 177.862 176.870 -0.513 0.000 1.113 306 L CA 0.035 54.600 54.840 -0.458 0.000 0.896 306 L CB 0.350 42.065 42.059 -0.573 0.000 1.163 306 L HN 0.143 nan 8.230 nan 0.000 0.497 307 A N 1.440 124.054 122.820 -0.344 0.000 3.063 307 A HA 0.571 4.891 4.320 -0.000 0.000 0.263 307 A C 0.625 178.160 177.584 -0.081 0.000 1.736 307 A CA -0.127 51.767 52.037 -0.238 0.000 1.408 307 A CB -0.629 18.475 19.000 0.173 0.000 1.108 307 A HN 0.207 nan 8.150 nan 0.000 0.621 308 A N 2.259 125.024 122.820 -0.091 0.000 2.310 308 A HA 0.716 5.036 4.320 -0.000 0.000 0.299 308 A C -2.606 174.960 177.584 -0.030 0.000 1.147 308 A CA -1.709 50.314 52.037 -0.023 0.000 0.818 308 A CB 0.201 19.226 19.000 0.041 0.000 1.096 308 A HN 0.436 nan 8.150 nan 0.000 0.495 309 P HA 0.292 nan 4.420 nan 0.000 0.269 309 P C -0.049 177.266 177.300 0.025 0.000 1.209 309 P CA 0.263 63.341 63.100 -0.037 0.000 0.776 309 P CB 0.848 32.567 31.700 0.031 0.000 0.876 310 T N -2.447 112.102 114.554 -0.009 0.000 2.883 310 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 310 T C 0.930 175.640 174.700 0.017 0.000 1.117 310 T CA -0.760 61.342 62.100 0.004 0.000 1.006 310 T CB 0.604 69.423 68.868 -0.081 0.000 1.191 310 T HN -0.044 nan 8.240 nan 0.000 0.508 311 V N 1.547 121.447 119.914 -0.024 0.000 2.282 311 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 311 V C 2.818 178.767 176.094 -0.241 0.000 1.057 311 V CA 2.711 64.972 62.300 -0.064 0.000 1.032 311 V CB -1.248 30.548 31.823 -0.045 0.000 0.645 311 V HN 1.027 nan 8.190 nan 0.000 0.447 312 N N -0.051 118.325 118.700 -0.540 0.000 2.061 312 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 312 N C 1.903 177.216 175.510 -0.330 0.000 1.030 312 N CA 1.977 54.760 53.050 -0.446 0.000 0.856 312 N CB -0.225 37.971 38.487 -0.485 0.000 1.023 312 N HN 0.580 nan 8.380 nan 0.000 0.424 313 Q N -1.550 118.068 119.800 -0.304 0.000 2.170 313 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 313 Q C 1.531 177.225 176.000 -0.509 0.000 0.976 313 Q CA 1.248 56.831 55.803 -0.366 0.000 0.858 313 Q CB -0.124 28.379 28.738 -0.391 0.000 0.907 313 Q HN 0.443 nan 8.270 nan 0.000 0.433 314 F N 0.064 119.788 119.950 -0.377 0.000 2.163 314 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 314 F C 1.960 177.173 175.800 -0.978 0.000 1.094 314 F CA 0.800 58.440 58.000 -0.600 0.000 1.290 314 F CB -0.254 38.417 39.000 -0.550 0.000 1.017 314 F HN 0.008 nan 8.300 nan 0.000 0.483 315 L N -0.861 119.983 121.223 -0.633 0.000 2.012 315 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 315 L C 2.496 178.632 176.870 -1.224 0.000 1.073 315 L CA 1.712 56.049 54.840 -0.839 0.000 0.748 315 L CB -0.928 40.743 42.059 -0.647 0.000 0.891 315 L HN 0.136 nan 8.230 nan 0.000 0.431 316 T N -0.957 113.076 114.554 -0.869 0.000 2.759 316 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 316 T C 1.855 176.355 174.700 -0.333 0.000 1.042 316 T CA 1.423 63.174 62.100 -0.582 0.000 1.140 316 T CB -0.028 68.658 68.868 -0.303 0.000 0.864 316 T HN 0.413 nan 8.240 nan 0.000 0.455 317 Q N -0.588 119.018 119.800 -0.324 0.000 2.079 317 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 317 Q C 2.096 178.113 176.000 0.028 0.000 0.974 317 Q CA 1.345 57.066 55.803 -0.137 0.000 0.840 317 Q CB -0.244 28.442 28.738 -0.088 0.000 0.898 317 Q HN 0.548 nan 8.270 nan 0.000 0.430 318 Y N -0.407 119.738 120.300 -0.259 0.000 2.224 318 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 318 Y C 2.020 177.693 175.900 -0.378 0.000 1.146 318 Y CA 0.245 58.082 58.100 -0.438 0.000 1.182 318 Y CB -0.696 37.403 38.460 -0.602 0.000 0.983 318 Y HN 0.107 nan 8.280 nan 0.000 0.524 319 F N -0.246 119.598 119.950 -0.177 0.000 2.250 319 F HA -0.196 4.331 4.527 -0.000 0.000 0.301 319 F C 2.155 177.983 175.800 0.047 0.000 1.077 319 F CA 0.507 58.476 58.000 -0.051 0.000 1.348 319 F CB -1.449 37.579 39.000 0.047 0.000 1.040 319 F HN 0.067 nan 8.300 nan 0.000 0.509 320 L N -1.041 120.334 121.223 0.253 0.000 2.450 320 L HA -0.195 4.145 4.340 -0.000 0.000 0.224 320 L C 1.918 178.828 176.870 0.067 0.000 1.149 320 L CA 0.938 55.872 54.840 0.156 0.000 0.816 320 L CB -0.688 41.443 42.059 0.120 0.000 0.932 320 L HN 0.282 nan 8.230 nan 0.000 0.449 321 H N -0.560 118.529 119.070 0.031 0.000 2.539 321 H HA 0.137 4.693 4.556 -0.000 0.000 0.269 321 H C 0.360 175.744 175.328 0.094 0.000 0.980 321 H CA -0.208 55.848 56.048 0.014 0.000 1.152 321 H CB 0.382 30.091 29.762 -0.088 0.000 1.407 321 H HN 0.481 nan 8.280 nan 0.000 0.564 322 Q N 1.446 121.398 119.800 0.254 0.000 2.352 322 Q HA 0.146 4.486 4.340 -0.000 0.000 0.260 322 Q C -0.154 175.916 176.000 0.117 0.000 0.976 322 Q CA 0.329 56.273 55.803 0.234 0.000 0.881 322 Q CB 0.935 29.812 28.738 0.233 0.000 1.235 322 Q HN 0.298 nan 8.270 nan 0.000 0.419 323 Q N 2.943 122.797 119.800 0.090 0.000 2.490 323 Q HA 0.333 4.673 4.340 -0.000 0.000 0.255 323 Q C -2.192 173.829 176.000 0.034 0.000 0.997 323 Q CA -1.434 54.398 55.803 0.047 0.000 0.709 323 Q CB 1.496 30.256 28.738 0.036 0.000 1.255 323 Q HN 0.543 nan 8.270 nan 0.000 0.486 324 P HA 0.501 nan 4.420 nan 0.000 0.301 324 P C -0.775 176.544 177.300 0.032 0.000 1.309 324 P CA -0.626 62.489 63.100 0.025 0.000 0.782 324 P CB 0.670 32.376 31.700 0.010 0.000 1.282 325 A N 0.999 123.836 122.820 0.028 0.000 2.498 325 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 325 A C 0.376 177.949 177.584 -0.018 0.000 1.068 325 A CA 0.013 52.062 52.037 0.020 0.000 0.766 325 A CB -0.689 18.322 19.000 0.018 0.000 1.003 325 A HN 0.624 nan 8.150 nan 0.000 0.497 326 N N 1.184 119.856 118.700 -0.046 0.000 2.461 326 N HA 0.141 4.881 4.740 -0.000 0.000 0.284 326 N C 0.778 176.199 175.510 -0.148 0.000 1.049 326 N CA -0.027 52.972 53.050 -0.084 0.000 0.889 326 N CB 1.538 39.987 38.487 -0.064 0.000 1.365 326 N HN 0.754 nan 8.380 nan 0.000 0.499 327 C N 3.941 123.120 119.300 -0.202 0.000 2.425 327 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 327 C C 2.021 176.819 174.990 -0.320 0.000 1.280 327 C CA 0.722 59.551 59.018 -0.314 0.000 1.744 327 C CB -0.587 26.828 27.740 -0.543 0.000 1.989 327 C HN 0.715 nan 8.230 nan 0.000 0.491 328 K N 1.023 121.266 120.400 -0.262 0.000 2.103 328 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 328 K C 2.133 178.710 176.600 -0.037 0.000 1.052 328 K CA 1.350 57.575 56.287 -0.103 0.000 0.945 328 K CB -0.211 32.248 32.500 -0.070 0.000 0.722 328 K HN 0.467 nan 8.250 nan 0.000 0.443 329 V N 2.008 121.876 119.914 -0.078 0.000 2.287 329 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 329 V C 2.036 178.085 176.094 -0.074 0.000 1.053 329 V CA 1.846 64.110 62.300 -0.060 0.000 1.027 329 V CB -0.390 31.391 31.823 -0.069 0.000 0.646 329 V HN 0.345 nan 8.190 nan 0.000 0.447 330 E N 0.047 120.088 120.200 -0.264 0.000 2.017 330 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 330 E C 2.430 179.053 176.600 0.038 0.000 0.997 330 E CA 1.696 57.747 56.400 -0.580 0.000 0.804 330 E CB -0.309 28.970 29.700 -0.702 0.000 0.757 330 E HN 0.500 nan 8.360 nan 0.000 0.448 331 S N 1.109 116.919 115.700 0.184 0.000 2.383 331 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 331 S C 1.931 176.739 174.600 0.347 0.000 1.030 331 S CA 0.792 59.239 58.200 0.411 0.000 1.002 331 S CB -0.212 63.306 63.200 0.531 0.000 0.829 331 S HN 0.131 nan 8.310 nan 0.000 0.467 332 L N 1.688 123.040 121.223 0.214 0.000 2.093 332 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 332 L C 2.264 179.222 176.870 0.147 0.000 1.085 332 L CA 1.618 56.557 54.840 0.165 0.000 0.755 332 L CB -0.983 41.140 42.059 0.106 0.000 0.904 332 L HN 0.229 nan 8.230 nan 0.000 0.435 333 A N -0.647 122.304 122.820 0.218 0.000 1.898 333 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 333 A C 2.246 179.972 177.584 0.236 0.000 1.181 333 A CA 1.982 54.196 52.037 0.293 0.000 0.620 333 A CB -0.500 18.872 19.000 0.621 0.000 0.819 333 A HN 0.510 nan 8.150 nan 0.000 0.442 334 M N -1.869 117.921 119.600 0.318 0.000 2.086 334 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 334 M C 2.132 178.391 176.300 -0.068 0.000 1.067 334 M CA 1.849 57.291 55.300 0.238 0.000 1.116 334 M CB -0.529 32.335 32.600 0.440 0.000 1.348 334 M HN 0.528 nan 8.290 nan 0.000 0.407 335 F N 1.621 121.232 119.950 -0.566 0.000 2.091 335 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 335 F C 1.836 177.300 175.800 -0.559 0.000 1.103 335 F CA 1.723 59.042 58.000 -1.135 0.000 1.228 335 F CB -0.538 37.908 39.000 -0.922 0.000 0.984 335 F HN -0.020 nan 8.300 nan 0.000 0.477 336 L N -0.190 120.701 121.223 -0.552 0.000 2.093 336 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 336 L C 2.817 179.435 176.870 -0.420 0.000 1.085 336 L CA 1.215 55.694 54.840 -0.600 0.000 0.755 336 L CB -1.522 40.304 42.059 -0.389 0.000 0.904 336 L HN 0.345 nan 8.230 nan 0.000 0.435 337 G N -0.698 107.967 108.800 -0.225 0.000 2.408 337 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 337 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 337 G C 1.471 176.309 174.900 -0.104 0.000 1.150 337 G CA 0.473 45.507 45.100 -0.110 0.000 0.776 337 G HN 0.353 nan 8.290 nan 0.000 0.542 338 E N -0.167 119.945 120.200 -0.147 0.000 2.077 338 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 338 E C 2.559 178.974 176.600 -0.309 0.000 0.989 338 E CA 0.460 56.735 56.400 -0.208 0.000 0.800 338 E CB -0.171 29.427 29.700 -0.171 0.000 0.746 338 E HN 0.404 nan 8.360 nan 0.000 0.452 339 L N 0.722 121.672 121.223 -0.455 0.000 2.127 339 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 339 L C 2.660 179.303 176.870 -0.379 0.000 1.089 339 L CA 1.373 55.945 54.840 -0.446 0.000 0.757 339 L CB -0.560 41.152 42.059 -0.580 0.000 0.899 339 L HN 0.246 nan 8.230 nan 0.000 0.434 340 S N -0.030 115.384 115.700 -0.477 0.000 2.419 340 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 340 S C 1.904 176.371 174.600 -0.221 0.000 1.016 340 S CA 0.774 58.586 58.200 -0.646 0.000 0.974 340 S CB -0.611 62.127 63.200 -0.771 0.000 0.786 340 S HN 0.405 nan 8.310 nan 0.000 0.492 341 L N 0.679 121.799 121.223 -0.171 0.000 2.127 341 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 341 L C 2.476 179.330 176.870 -0.027 0.000 1.089 341 L CA 0.867 55.653 54.840 -0.089 0.000 0.757 341 L CB -0.627 41.329 42.059 -0.171 0.000 0.899 341 L HN 0.326 nan 8.230 nan 0.000 0.434 342 I N -0.679 119.857 120.570 -0.056 0.000 2.353 342 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 342 I C 0.324 176.489 176.117 0.081 0.000 1.119 342 I CA 1.227 62.517 61.300 -0.016 0.000 1.417 342 I CB -0.587 37.330 38.000 -0.138 0.000 1.078 342 I HN 0.208 nan 8.210 nan 0.000 0.421 343 D N 1.186 121.673 120.400 0.146 0.000 2.472 343 D HA 0.363 5.003 4.640 -0.000 0.000 0.234 343 D C 1.100 177.512 176.300 0.188 0.000 1.088 343 D CA -0.014 54.109 54.000 0.206 0.000 0.882 343 D CB 1.939 42.916 40.800 0.294 0.000 1.037 343 D HN -0.005 nan 8.370 nan 0.000 0.520 344 A N 2.294 125.170 122.820 0.093 0.000 1.933 344 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 344 A C 1.060 178.625 177.584 -0.033 0.000 1.175 344 A CA 1.116 53.175 52.037 0.036 0.000 0.628 344 A CB 0.048 19.021 19.000 -0.045 0.000 0.814 344 A HN 0.386 nan 8.150 nan 0.000 0.444 345 D N -0.871 119.495 120.400 -0.057 0.000 2.317 345 D HA 0.343 4.983 4.640 -0.000 0.000 0.234 345 D C -2.044 174.170 176.300 -0.144 0.000 1.112 345 D CA -2.001 51.928 54.000 -0.118 0.000 0.840 345 D CB 1.551 42.289 40.800 -0.104 0.000 1.078 345 D HN 0.117 nan 8.370 nan 0.000 0.486 346 P HA 0.060 nan 4.420 nan 0.000 0.267 346 P C 0.546 177.632 177.300 -0.357 0.000 1.289 346 P CA 0.018 62.897 63.100 -0.369 0.000 0.866 346 P CB 0.122 31.585 31.700 -0.395 0.000 1.309 347 Y N -0.391 119.941 120.300 0.054 0.000 2.509 347 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 347 Y C 2.095 178.029 175.900 0.057 0.000 1.133 347 Y CA 0.349 58.532 58.100 0.139 0.000 1.283 347 Y CB -0.928 37.611 38.460 0.131 0.000 1.001 347 Y HN -0.133 nan 8.280 nan 0.000 0.555 348 L N 1.045 122.310 121.223 0.071 0.000 2.265 348 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 348 L C 2.280 179.120 176.870 -0.050 0.000 1.117 348 L CA 1.598 56.459 54.840 0.035 0.000 0.782 348 L CB -0.741 41.319 42.059 0.002 0.000 0.914 348 L HN 0.303 nan 8.230 nan 0.000 0.441 349 K N -2.269 118.001 120.400 -0.217 0.000 2.459 349 K HA -0.083 4.237 4.320 -0.000 0.000 0.193 349 K C -0.426 175.966 176.600 -0.347 0.000 1.030 349 K CA 0.218 56.301 56.287 -0.339 0.000 1.026 349 K CB -0.074 32.130 32.500 -0.493 0.000 0.809 349 K HN 0.092 nan 8.250 nan 0.000 0.504 350 Y N 1.568 121.872 120.300 0.006 0.000 2.360 350 Y HA 0.351 4.901 4.550 -0.000 0.000 0.337 350 Y C 0.372 176.271 175.900 -0.002 0.000 1.039 350 Y CA -1.320 56.776 58.100 -0.006 0.000 1.109 350 Y CB 1.199 39.675 38.460 0.027 0.000 1.201 350 Y HN -0.180 nan 8.280 nan 0.000 0.458 351 L N 5.223 126.520 121.223 0.124 0.000 2.439 351 L HA 0.129 4.469 4.340 -0.000 0.000 0.269 351 L C -1.355 175.520 176.870 0.009 0.000 1.179 351 L CA -1.498 53.368 54.840 0.044 0.000 0.828 351 L CB 0.659 42.715 42.059 -0.004 0.000 1.106 351 L HN 0.469 nan 8.230 nan 0.000 0.467 352 P HA -0.224 nan 4.420 nan 0.000 0.216 352 P C 1.567 178.767 177.300 -0.167 0.000 1.154 352 P CA 1.638 64.748 63.100 0.017 0.000 0.865 352 P CB 0.121 31.915 31.700 0.157 0.000 0.789 353 S N -1.643 113.721 115.700 -0.560 0.000 2.402 353 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 353 S C 1.953 176.503 174.600 -0.083 0.000 1.021 353 S CA 1.357 59.077 58.200 -0.800 0.000 0.974 353 S CB -1.626 60.941 63.200 -1.056 0.000 0.800 353 S HN -0.026 nan 8.310 nan 0.000 0.484 354 V N 2.190 122.014 119.914 -0.150 0.000 2.323 354 V HA -0.051 4.069 4.120 -0.000 0.000 0.244 354 V C 2.473 178.455 176.094 -0.187 0.000 1.041 354 V CA 1.636 63.767 62.300 -0.282 0.000 1.025 354 V CB -0.775 30.846 31.823 -0.336 0.000 0.656 354 V HN 0.455 nan 8.190 nan 0.000 0.451 355 I N 0.823 121.329 120.570 -0.106 0.000 2.208 355 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 355 I C 2.692 178.800 176.117 -0.015 0.000 1.097 355 I CA 1.684 62.935 61.300 -0.082 0.000 1.363 355 I CB -0.629 37.354 38.000 -0.027 0.000 1.051 355 I HN 0.295 nan 8.210 nan 0.000 0.413 356 A N 0.895 123.742 122.820 0.047 0.000 1.902 356 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 356 A C 2.451 180.293 177.584 0.430 0.000 1.181 356 A CA 1.978 54.110 52.037 0.159 0.000 0.623 356 A CB -1.453 17.555 19.000 0.012 0.000 0.818 356 A HN 0.476 nan 8.150 nan 0.000 0.443 357 G N -0.579 108.484 108.800 0.439 0.000 2.418 357 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 357 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 357 G C 1.768 176.682 174.900 0.022 0.000 1.158 357 G CA 1.488 46.718 45.100 0.216 0.000 0.771 357 G HN 0.795 nan 8.290 nan 0.000 0.545 358 A N 1.310 124.077 122.820 -0.089 0.000 1.883 358 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 358 A C 2.844 180.477 177.584 0.083 0.000 1.186 358 A CA 2.488 54.483 52.037 -0.070 0.000 0.624 358 A CB -0.938 17.964 19.000 -0.165 0.000 0.822 358 A HN 0.850 nan 8.150 nan 0.000 0.444 359 A N -1.429 121.450 122.820 0.098 0.000 1.933 359 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 359 A C 2.053 179.801 177.584 0.274 0.000 1.175 359 A CA 1.706 53.816 52.037 0.121 0.000 0.628 359 A CB -0.682 18.362 19.000 0.074 0.000 0.814 359 A HN 0.689 nan 8.150 nan 0.000 0.444 360 F N 0.141 120.271 119.950 0.301 0.000 2.113 360 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 360 F C 2.196 178.215 175.800 0.365 0.000 1.103 360 F CA 2.103 60.354 58.000 0.419 0.000 1.248 360 F CB -0.724 38.652 39.000 0.626 0.000 0.999 360 F HN 0.502 nan 8.300 nan 0.000 0.475 361 H N -0.298 118.908 119.070 0.228 0.000 2.321 361 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 361 H C 2.119 177.470 175.328 0.038 0.000 1.087 361 H CA 2.294 58.397 56.048 0.091 0.000 1.319 361 H CB -0.616 29.217 29.762 0.117 0.000 1.379 361 H HN 0.282 nan 8.280 nan 0.000 0.501 362 L N 0.597 121.829 121.223 0.014 0.000 2.042 362 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 362 L C 2.505 179.379 176.870 0.008 0.000 1.076 362 L CA 2.051 56.897 54.840 0.011 0.000 0.749 362 L CB -1.480 40.638 42.059 0.098 0.000 0.893 362 L HN 0.481 nan 8.230 nan 0.000 0.432 363 A N -0.982 121.829 122.820 -0.014 0.000 1.877 363 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 363 A C 2.288 179.821 177.584 -0.085 0.000 1.186 363 A CA 1.920 53.950 52.037 -0.012 0.000 0.620 363 A CB -0.976 18.051 19.000 0.045 0.000 0.822 363 A HN 0.459 nan 8.150 nan 0.000 0.443 364 L N -1.907 119.178 121.223 -0.228 0.000 2.017 364 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 364 L C 2.381 179.156 176.870 -0.159 0.000 1.073 364 L CA 2.308 56.988 54.840 -0.267 0.000 0.745 364 L CB -0.646 41.117 42.059 -0.493 0.000 0.894 364 L HN 0.513 nan 8.230 nan 0.000 0.432 365 Y N 0.033 120.139 120.300 -0.323 0.000 2.181 365 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 365 Y C 2.429 178.256 175.900 -0.122 0.000 1.146 365 Y CA 2.288 60.233 58.100 -0.259 0.000 1.164 365 Y CB -0.752 37.457 38.460 -0.418 0.000 0.982 365 Y HN 0.212 nan 8.280 nan 0.000 0.515 366 T N -0.389 114.121 114.554 -0.075 0.000 2.652 366 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 366 T C 2.002 176.638 174.700 -0.107 0.000 1.039 366 T CA 2.014 64.084 62.100 -0.050 0.000 1.153 366 T CB -0.764 68.203 68.868 0.164 0.000 0.863 366 T HN 0.201 nan 8.240 nan 0.000 0.428 367 V N 1.516 121.382 119.914 -0.081 0.000 2.302 367 V HA -0.064 4.056 4.120 -0.000 0.000 0.243 367 V C 2.783 178.814 176.094 -0.106 0.000 1.036 367 V CA 2.007 64.264 62.300 -0.072 0.000 1.020 367 V CB -0.761 31.032 31.823 -0.051 0.000 0.657 367 V HN 0.714 nan 8.190 nan 0.000 0.453 368 T N -3.612 110.867 114.554 -0.124 0.000 3.023 368 T HA 0.365 4.715 4.350 -0.000 0.000 0.253 368 T C 1.535 176.158 174.700 -0.129 0.000 1.038 368 T CA 0.986 63.023 62.100 -0.106 0.000 0.962 368 T CB 0.920 69.744 68.868 -0.073 0.000 1.018 368 T HN 0.936 nan 8.240 nan 0.000 0.521 369 G N 1.251 109.916 108.800 -0.226 0.000 2.179 369 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 369 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 369 G C 0.009 174.900 174.900 -0.015 0.000 0.977 369 G CA 0.360 45.306 45.100 -0.257 0.000 0.641 369 G HN 0.687 nan 8.290 nan 0.000 0.533 370 Q N -0.036 119.764 119.800 -0.000 0.000 2.316 370 Q HA 0.664 5.004 4.340 -0.000 0.000 0.215 370 Q C 0.030 176.105 176.000 0.124 0.000 1.020 370 Q CA 0.138 55.978 55.803 0.062 0.000 0.970 370 Q CB 1.134 29.881 28.738 0.015 0.000 1.187 370 Q HN 0.218 nan 8.270 nan 0.000 0.546 371 S N -0.507 115.290 115.700 0.163 0.000 2.600 371 S HA 0.247 4.717 4.470 -0.000 0.000 0.300 371 S C -1.443 173.364 174.600 0.344 0.000 1.087 371 S CA -0.751 57.635 58.200 0.309 0.000 0.965 371 S CB 0.754 64.136 63.200 0.303 0.000 1.089 371 S HN 0.611 nan 8.310 nan 0.000 0.496 372 W N 5.876 127.389 121.300 0.355 0.000 2.571 372 W HA -0.019 4.640 4.660 -0.000 0.000 0.351 372 W C -2.514 174.089 176.519 0.141 0.000 1.106 372 W CA -0.514 56.963 57.345 0.219 0.000 1.158 372 W CB 0.053 29.570 29.460 0.095 0.000 1.161 372 W HN 0.359 nan 8.180 nan 0.000 0.578 373 P HA -0.073 nan 4.420 nan 0.000 0.275 373 P C 0.456 177.585 177.300 -0.284 0.000 1.227 373 P CA 0.315 63.318 63.100 -0.162 0.000 0.781 373 P CB 1.082 32.728 31.700 -0.091 0.000 0.906 374 E N 3.215 123.353 120.200 -0.104 0.000 2.114 374 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 374 E C 1.736 178.274 176.600 -0.104 0.000 1.008 374 E CA 2.600 58.958 56.400 -0.071 0.000 0.810 374 E CB -0.826 28.867 29.700 -0.012 0.000 0.739 374 E HN 0.450 nan 8.360 nan 0.000 0.456 375 S N -0.271 115.381 115.700 -0.081 0.000 2.399 375 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 375 S C 2.035 176.532 174.600 -0.172 0.000 1.022 375 S CA 1.271 59.462 58.200 -0.015 0.000 0.983 375 S CB -0.472 62.817 63.200 0.148 0.000 0.803 375 S HN 0.392 nan 8.310 nan 0.000 0.480 376 L N 0.292 121.216 121.223 -0.498 0.000 2.341 376 L HA 0.225 4.565 4.340 -0.000 0.000 0.214 376 L C 2.305 178.905 176.870 -0.450 0.000 1.115 376 L CA 0.421 54.758 54.840 -0.838 0.000 0.820 376 L CB -0.355 40.735 42.059 -1.615 0.000 0.944 376 L HN 0.327 nan 8.230 nan 0.000 0.452 377 I N -0.460 119.961 120.570 -0.249 0.000 2.202 377 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 377 I C 2.639 178.750 176.117 -0.010 0.000 1.091 377 I CA 1.205 62.536 61.300 0.052 0.000 1.368 377 I CB -0.312 37.745 38.000 0.096 0.000 1.058 377 I HN 0.197 nan 8.210 nan 0.000 0.410 378 R N 0.829 121.298 120.500 -0.051 0.000 2.081 378 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 378 R C 2.375 178.643 176.300 -0.052 0.000 1.131 378 R CA 1.444 57.525 56.100 -0.031 0.000 0.960 378 R CB -0.343 29.946 30.300 -0.018 0.000 0.856 378 R HN 0.326 nan 8.270 nan 0.000 0.436 379 K N 0.375 120.706 120.400 -0.115 0.000 2.001 379 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 379 K C 1.982 178.480 176.600 -0.170 0.000 1.048 379 K CA 2.018 58.202 56.287 -0.172 0.000 0.932 379 K CB 0.003 32.323 32.500 -0.300 0.000 0.715 379 K HN 0.291 nan 8.250 nan 0.000 0.437 380 T N -4.101 110.346 114.554 -0.179 0.000 3.040 380 T HA 0.202 4.552 4.350 -0.000 0.000 0.252 380 T C 1.438 175.936 174.700 -0.335 0.000 1.064 380 T CA 0.714 62.675 62.100 -0.231 0.000 1.110 380 T CB 0.377 69.076 68.868 -0.282 0.000 0.921 380 T HN 0.433 nan 8.240 nan 0.000 0.480 381 G N 0.787 109.518 108.800 -0.116 0.000 2.184 381 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 381 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 381 G C -0.187 174.782 174.900 0.114 0.000 0.975 381 G CA 0.254 45.343 45.100 -0.019 0.000 0.642 381 G HN 0.599 nan 8.290 nan 0.000 0.536 382 Y N 2.121 122.504 120.300 0.137 0.000 2.319 382 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 382 Y C 1.318 177.284 175.900 0.111 0.000 1.133 382 Y CA -0.598 57.531 58.100 0.049 0.000 1.265 382 Y CB 0.828 39.240 38.460 -0.080 0.000 1.218 382 Y HN 0.317 nan 8.280 nan 0.000 0.508 383 T N -0.686 113.942 114.554 0.124 0.000 2.938 383 T HA 0.315 4.665 4.350 -0.000 0.000 0.285 383 T C 0.906 175.478 174.700 -0.214 0.000 1.028 383 T CA -0.877 61.255 62.100 0.053 0.000 1.005 383 T CB 1.236 70.135 68.868 0.052 0.000 1.157 383 T HN 0.328 nan 8.240 nan 0.000 0.550 384 L N 0.824 121.927 121.223 -0.200 0.000 2.081 384 L HA -0.057 4.282 4.340 -0.000 0.000 0.212 384 L C 2.681 179.403 176.870 -0.247 0.000 1.080 384 L CA 2.015 56.664 54.840 -0.318 0.000 0.754 384 L CB -1.384 40.532 42.059 -0.239 0.000 0.893 384 L HN 1.019 nan 8.230 nan 0.000 0.433 385 E N -0.961 119.151 120.200 -0.147 0.000 2.051 385 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 385 E C 2.205 178.724 176.600 -0.134 0.000 0.991 385 E CA 1.752 58.084 56.400 -0.114 0.000 0.799 385 E CB -0.081 29.582 29.700 -0.061 0.000 0.748 385 E HN 0.568 nan 8.360 nan 0.000 0.449 386 S N 0.332 115.949 115.700 -0.139 0.000 2.428 386 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 386 S C 2.072 176.512 174.600 -0.266 0.000 1.014 386 S CA 0.713 58.820 58.200 -0.154 0.000 0.957 386 S CB -0.402 62.742 63.200 -0.092 0.000 0.784 386 S HN 0.349 nan 8.310 nan 0.000 0.499 387 L N 0.944 121.952 121.223 -0.358 0.000 2.291 387 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 387 L C 2.749 179.423 176.870 -0.327 0.000 1.120 387 L CA 1.023 55.602 54.840 -0.435 0.000 0.799 387 L CB -0.514 41.195 42.059 -0.584 0.000 0.925 387 L HN 0.355 nan 8.230 nan 0.000 0.446 388 K N 0.744 120.994 120.400 -0.250 0.000 2.052 388 K HA -0.225 4.095 4.320 -0.000 0.000 0.215 388 K C -0.441 176.076 176.600 -0.139 0.000 1.053 388 K CA 2.094 58.272 56.287 -0.182 0.000 0.934 388 K CB -0.840 31.579 32.500 -0.134 0.000 0.717 388 K HN 0.161 nan 8.250 nan 0.000 0.450 389 P HA -0.206 nan 4.420 nan 0.000 0.214 389 P C 1.553 178.785 177.300 -0.113 0.000 1.163 389 P CA 1.260 64.345 63.100 -0.025 0.000 0.889 389 P CB -0.137 31.611 31.700 0.079 0.000 0.790 390 C N -1.210 117.831 119.300 -0.433 0.000 2.429 390 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 390 C C 2.527 177.335 174.990 -0.302 0.000 1.262 390 C CA 0.514 59.044 59.018 -0.814 0.000 1.733 390 C CB -2.049 25.066 27.740 -1.042 0.000 2.010 390 C HN 0.084 nan 8.230 nan 0.000 0.483 391 L N 0.868 121.961 121.223 -0.217 0.000 2.079 391 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 391 L C 2.466 179.347 176.870 0.018 0.000 1.081 391 L CA 2.011 56.796 54.840 -0.093 0.000 0.752 391 L CB -1.009 40.973 42.059 -0.128 0.000 0.896 391 L HN 0.382 nan 8.230 nan 0.000 0.433 392 M N -1.599 118.005 119.600 0.007 0.000 2.254 392 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 392 M C 1.672 178.037 176.300 0.110 0.000 1.066 392 M CA 1.022 56.370 55.300 0.080 0.000 1.123 392 M CB -0.871 31.753 32.600 0.042 0.000 1.388 392 M HN 0.161 nan 8.290 nan 0.000 0.425 393 D N 0.850 121.300 120.400 0.083 0.000 2.117 393 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 393 D C 2.050 178.494 176.300 0.241 0.000 0.982 393 D CA 0.966 55.032 54.000 0.111 0.000 0.828 393 D CB -0.127 40.700 40.800 0.046 0.000 0.967 393 D HN 0.174 nan 8.370 nan 0.000 0.464 394 L N 0.379 121.754 121.223 0.253 0.000 2.109 394 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 394 L C 2.189 179.206 176.870 0.245 0.000 1.086 394 L CA 1.550 56.525 54.840 0.226 0.000 0.760 394 L CB -0.590 41.515 42.059 0.076 0.000 0.910 394 L HN 0.060 nan 8.230 nan 0.000 0.437 395 H N -0.967 118.186 119.070 0.138 0.000 2.319 395 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 395 H C 2.114 177.537 175.328 0.159 0.000 1.092 395 H CA 1.908 58.058 56.048 0.169 0.000 1.302 395 H CB 0.145 29.972 29.762 0.109 0.000 1.373 395 H HN 0.304 nan 8.280 nan 0.000 0.497 396 Q N -0.413 119.416 119.800 0.048 0.000 2.079 396 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 396 Q C 2.441 178.472 176.000 0.053 0.000 0.974 396 Q CA 1.755 57.539 55.803 -0.032 0.000 0.840 396 Q CB -0.742 28.005 28.738 0.016 0.000 0.898 396 Q HN 0.504 nan 8.270 nan 0.000 0.430 397 T N 0.951 115.593 114.554 0.147 0.000 2.720 397 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 397 T C 1.537 176.340 174.700 0.172 0.000 1.037 397 T CA 1.371 63.572 62.100 0.169 0.000 1.144 397 T CB -0.391 68.597 68.868 0.199 0.000 0.864 397 T HN 0.253 nan 8.240 nan 0.000 0.444 398 Y N 1.728 122.040 120.300 0.019 0.000 2.145 398 Y HA -0.006 4.544 4.550 -0.000 0.000 0.286 398 Y C 2.049 177.978 175.900 0.047 0.000 1.145 398 Y CA 0.664 58.787 58.100 0.037 0.000 1.148 398 Y CB -0.924 37.596 38.460 0.100 0.000 0.981 398 Y HN 0.166 nan 8.280 nan 0.000 0.507 399 L N -0.045 121.167 121.223 -0.018 0.000 2.046 399 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 399 L C 2.110 178.968 176.870 -0.020 0.000 1.077 399 L CA 1.829 56.597 54.840 -0.121 0.000 0.747 399 L CB -0.420 41.513 42.059 -0.210 0.000 0.896 399 L HN 0.053 nan 8.230 nan 0.000 0.432 400 K N -0.362 120.059 120.400 0.034 0.000 2.444 400 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 400 K C 1.976 178.650 176.600 0.123 0.000 1.024 400 K CA 0.430 56.755 56.287 0.064 0.000 1.077 400 K CB 0.165 32.702 32.500 0.062 0.000 0.833 400 K HN 0.204 nan 8.250 nan 0.000 0.517 401 A N 2.625 125.537 122.820 0.154 0.000 1.917 401 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 401 A C -0.577 177.117 177.584 0.182 0.000 1.182 401 A CA 1.265 53.415 52.037 0.188 0.000 0.633 401 A CB -1.279 17.868 19.000 0.244 0.000 0.819 401 A HN 0.145 nan 8.150 nan 0.000 0.448 402 P HA -0.110 nan 4.420 nan 0.000 0.221 402 P C 0.955 178.319 177.300 0.106 0.000 1.145 402 P CA 1.277 64.448 63.100 0.120 0.000 0.795 402 P CB 0.013 31.764 31.700 0.085 0.000 0.775 403 Q N -2.977 116.886 119.800 0.105 0.000 2.282 403 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 403 Q C 0.634 176.690 176.000 0.095 0.000 0.878 403 Q CA -0.044 55.806 55.803 0.080 0.000 0.944 403 Q CB -0.310 28.455 28.738 0.045 0.000 1.100 403 Q HN 0.347 nan 8.270 nan 0.000 0.509 404 H N -0.331 118.770 119.070 0.052 0.000 2.815 404 H HA 0.129 4.685 4.556 -0.000 0.000 0.350 404 H C 0.828 176.185 175.328 0.049 0.000 1.080 404 H CA 0.669 56.747 56.048 0.049 0.000 1.433 404 H CB 1.306 31.101 29.762 0.055 0.000 1.432 404 H HN 0.247 nan 8.280 nan 0.000 0.592 405 A N 4.643 127.504 122.820 0.069 0.000 2.024 405 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 405 A C 0.905 178.632 177.584 0.239 0.000 1.164 405 A CA 1.013 53.124 52.037 0.123 0.000 0.643 405 A CB -0.010 19.006 19.000 0.026 0.000 0.806 405 A HN 0.671 nan 8.150 nan 0.000 0.451 406 Q N -0.498 119.580 119.800 0.462 0.000 2.257 406 Q HA 0.484 4.823 4.340 -0.000 0.000 0.255 406 Q C 0.129 176.206 176.000 0.127 0.000 0.920 406 Q CA -0.014 55.922 55.803 0.222 0.000 0.927 406 Q CB 1.475 30.297 28.738 0.141 0.000 1.229 406 Q HN 0.333 nan 8.270 nan 0.000 0.433 407 Q N 0.433 120.298 119.800 0.107 0.000 2.113 407 Q HA 0.209 4.549 4.340 -0.000 0.000 0.225 407 Q C 0.544 176.606 176.000 0.104 0.000 0.786 407 Q CA 0.092 55.960 55.803 0.107 0.000 0.989 407 Q CB 1.000 29.803 28.738 0.110 0.000 1.174 407 Q HN 0.551 nan 8.270 nan 0.000 0.470 408 S N 0.876 116.630 115.700 0.090 0.000 2.383 408 S HA -0.013 4.457 4.470 -0.000 0.000 0.227 408 S C 1.934 176.603 174.600 0.114 0.000 1.026 408 S CA 0.770 59.023 58.200 0.088 0.000 0.981 408 S CB 0.014 63.258 63.200 0.074 0.000 0.818 408 S HN 0.322 nan 8.310 nan 0.000 0.472 409 I N 1.203 121.848 120.570 0.125 0.000 2.252 409 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 409 I C 2.680 179.035 176.117 0.397 0.000 1.102 409 I CA 1.124 62.562 61.300 0.229 0.000 1.385 409 I CB -0.285 37.773 38.000 0.097 0.000 1.064 409 I HN 0.161 nan 8.210 nan 0.000 0.414 410 R N 0.599 121.306 120.500 0.346 0.000 2.091 410 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 410 R C 2.245 178.642 176.300 0.162 0.000 1.136 410 R CA 1.319 57.608 56.100 0.314 0.000 0.959 410 R CB -0.223 30.227 30.300 0.250 0.000 0.856 410 R HN 0.423 nan 8.270 nan 0.000 0.437 411 E N 0.664 120.946 120.200 0.136 0.000 2.072 411 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 411 E C 1.867 178.512 176.600 0.075 0.000 0.985 411 E CA 0.850 57.302 56.400 0.086 0.000 0.801 411 E CB -0.159 29.584 29.700 0.072 0.000 0.750 411 E HN 0.308 nan 8.360 nan 0.000 0.452 412 K N 0.582 121.037 120.400 0.090 0.000 2.063 412 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 412 K C 1.515 178.086 176.600 -0.048 0.000 1.048 412 K CA 1.312 57.611 56.287 0.021 0.000 0.928 412 K CB -0.204 32.291 32.500 -0.008 0.000 0.713 412 K HN 0.091 nan 8.250 nan 0.000 0.442 413 Y N 0.929 121.198 120.300 -0.052 0.000 2.502 413 Y HA 0.082 4.632 4.550 -0.000 0.000 0.295 413 Y C 1.411 177.258 175.900 -0.088 0.000 1.193 413 Y CA 0.457 58.486 58.100 -0.118 0.000 1.295 413 Y CB 0.346 38.613 38.460 -0.321 0.000 1.059 413 Y HN 0.049 nan 8.280 nan 0.000 0.514 414 K N -0.204 120.222 120.400 0.044 0.000 2.365 414 K HA -0.046 4.273 4.320 -0.000 0.000 0.197 414 K C 0.716 177.331 176.600 0.025 0.000 1.042 414 K CA -0.005 56.295 56.287 0.022 0.000 0.987 414 K CB 0.100 32.612 32.500 0.019 0.000 0.779 414 K HN 0.160 nan 8.250 nan 0.000 0.484 415 N N 0.876 119.600 118.700 0.041 0.000 2.479 415 N HA -0.067 4.673 4.740 -0.000 0.000 0.257 415 N C 1.010 176.483 175.510 -0.062 0.000 1.232 415 N CA 0.249 53.296 53.050 -0.005 0.000 0.920 415 N CB 1.281 39.766 38.487 -0.004 0.000 1.105 415 N HN 0.051 nan 8.380 nan 0.000 0.444 416 S N 2.764 118.399 115.700 -0.109 0.000 2.419 416 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 416 S C 1.724 176.119 174.600 -0.341 0.000 1.016 416 S CA 1.153 59.258 58.200 -0.160 0.000 0.974 416 S CB -0.098 63.034 63.200 -0.113 0.000 0.786 416 S HN 0.733 nan 8.310 nan 0.000 0.492 417 K N 0.271 120.425 120.400 -0.410 0.000 2.103 417 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 417 K C 0.493 176.558 176.600 -0.891 0.000 1.048 417 K CA 1.515 57.406 56.287 -0.659 0.000 0.930 417 K CB -0.269 31.766 32.500 -0.776 0.000 0.716 417 K HN 0.612 nan 8.250 nan 0.000 0.444 418 Y N -0.016 120.079 120.300 -0.342 0.000 2.658 418 Y HA 0.203 4.753 4.550 -0.000 0.000 0.276 418 Y C -0.578 175.275 175.900 -0.078 0.000 1.167 418 Y CA -0.297 57.680 58.100 -0.205 0.000 1.230 418 Y CB -0.406 37.922 38.460 -0.219 0.000 1.144 418 Y HN 0.206 nan 8.280 nan 0.000 0.529 419 H N -1.557 117.547 119.070 0.058 0.000 2.822 419 H HA -0.189 4.367 4.556 -0.000 0.000 0.295 419 H C 1.736 177.091 175.328 0.046 0.000 1.151 419 H CA 0.662 56.734 56.048 0.041 0.000 1.151 419 H CB -1.563 28.224 29.762 0.041 0.000 1.343 419 H HN 0.591 nan 8.280 nan 0.000 0.382 420 G N -0.305 108.551 108.800 0.093 0.000 2.296 420 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.282 420 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.282 420 G C 1.290 176.216 174.900 0.043 0.000 1.014 420 G CA 1.180 46.315 45.100 0.059 0.000 0.812 420 G HN 1.179 nan 8.290 nan 0.000 0.508 421 V N -1.579 118.381 119.914 0.077 0.000 2.720 421 V HA -0.109 4.010 4.120 -0.000 0.000 0.256 421 V C 2.668 178.648 176.094 -0.190 0.000 1.082 421 V CA 2.588 64.893 62.300 0.009 0.000 1.101 421 V CB -0.689 31.186 31.823 0.087 0.000 0.693 421 V HN 1.188 nan 8.190 nan 0.000 0.479 422 S N 0.560 116.036 115.700 -0.373 0.000 2.515 422 S HA 0.089 4.559 4.470 -0.000 0.000 0.231 422 S C 1.645 176.147 174.600 -0.165 0.000 0.987 422 S CA 1.275 59.108 58.200 -0.611 0.000 0.936 422 S CB -0.711 62.036 63.200 -0.754 0.000 0.766 422 S HN 0.634 nan 8.310 nan 0.000 0.528 423 L N 0.698 121.879 121.223 -0.071 0.000 2.558 423 L HA 0.323 4.663 4.340 -0.000 0.000 0.225 423 L C 0.473 177.357 176.870 0.022 0.000 1.128 423 L CA -0.087 54.749 54.840 -0.005 0.000 0.868 423 L CB -0.472 41.588 42.059 0.002 0.000 1.006 423 L HN 0.238 nan 8.230 nan 0.000 0.454 424 L N 0.333 121.580 121.223 0.040 0.000 2.461 424 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 424 L C 0.148 177.069 176.870 0.084 0.000 1.197 424 L CA 0.107 54.991 54.840 0.073 0.000 0.836 424 L CB 0.061 42.183 42.059 0.106 0.000 1.105 424 L HN 0.166 nan 8.230 nan 0.000 0.477 425 N N 2.899 121.620 118.700 0.035 0.000 2.444 425 N HA 0.250 4.990 4.740 -0.000 0.000 0.271 425 N C -2.353 173.110 175.510 -0.078 0.000 1.069 425 N CA -1.243 51.792 53.050 -0.025 0.000 0.965 425 N CB 0.617 39.090 38.487 -0.024 0.000 1.092 425 N HN 0.422 nan 8.380 nan 0.000 0.476 426 P HA 0.116 nan 4.420 nan 0.000 0.271 426 P C -2.569 174.659 177.300 -0.120 0.000 1.218 426 P CA -1.012 61.774 63.100 -0.522 0.000 0.780 426 P CB -0.074 30.971 31.700 -1.091 0.000 0.901 427 P HA 0.058 nan 4.420 nan 0.000 0.271 427 P C 0.780 178.207 177.300 0.211 0.000 1.216 427 P CA -0.004 63.171 63.100 0.125 0.000 0.776 427 P CB 1.001 32.830 31.700 0.215 0.000 0.881 428 E N 1.342 121.629 120.200 0.145 0.000 2.072 428 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 428 E C 0.517 177.271 176.600 0.257 0.000 0.985 428 E CA 0.843 57.334 56.400 0.152 0.000 0.801 428 E CB -0.475 29.273 29.700 0.080 0.000 0.750 428 E HN 0.587 nan 8.360 nan 0.000 0.452 429 T N -2.296 112.375 114.554 0.194 0.000 2.908 429 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 429 T C 0.692 175.407 174.700 0.025 0.000 1.034 429 T CA -0.890 61.293 62.100 0.139 0.000 1.010 429 T CB 1.855 70.780 68.868 0.095 0.000 1.068 429 T HN 0.037 nan 8.240 nan 0.000 0.481 430 L N 0.505 121.636 121.223 -0.154 0.000 2.408 430 L HA 0.229 4.569 4.340 -0.000 0.000 0.215 430 L C 0.127 176.828 176.870 -0.281 0.000 1.081 430 L CA -0.064 54.571 54.840 -0.341 0.000 0.840 430 L CB -0.666 41.162 42.059 -0.385 0.000 1.002 430 L HN 0.889 nan 8.230 nan 0.000 0.468 431 N N 0.978 119.609 118.700 -0.115 0.000 2.608 431 N HA -0.177 4.563 4.740 -0.000 0.000 0.273 431 N C -0.762 174.687 175.510 -0.102 0.000 1.133 431 N CA 0.260 53.270 53.050 -0.068 0.000 0.726 431 N CB -1.391 37.089 38.487 -0.012 0.000 0.890 431 N HN 0.227 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.166 121.223 -0.095 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 432 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502