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 1w2d_1_B DATA FIRST_RESID 197 DATA SEQUENCE SFKAAGTSGL ILKRCSEPER YCLARLMADA LRGCVPAFHG VVERDGESYL DATA SEQUENCE QLQDLLDGFD GPCVLDCKMG VRTYLEEELT KAXXXXKLRK DMYKKMLAVD DATA SEQUENCE PXXXXXXXXX XXAVTKPRYM QWREGISSST TLGFRIEGIK KADGSCSTDF DATA SEQUENCE KTTRSREQVL RVFEEFVQGD EEVLRRYLNR LQQIRDTLEV SEFFRRHEVI DATA SEQUENCE GSSLLFVHDH CHRAGVWLID FGKTTPLPDG QILDHRRPWE EGNREDGYLL DATA SEQUENCE GLDNLIGILA SLAER 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 197 S HA 0.000 nan 4.470 nan 0.000 0.327 197 S C 0.000 174.413 174.600 -0.312 0.000 1.055 197 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 197 S CB 0.000 63.086 63.200 -0.190 0.000 0.593 198 F N 2.897 122.906 119.950 0.098 0.000 2.458 198 F HA 0.766 5.293 4.527 0.001 0.000 0.330 198 F C 0.397 176.232 175.800 0.059 0.000 1.082 198 F CA -0.525 57.530 58.000 0.092 0.000 0.995 198 F CB 1.335 40.368 39.000 0.054 0.000 1.170 198 F HN -0.106 nan 8.300 nan 0.000 0.478 199 K N 1.053 121.568 120.400 0.191 0.000 2.435 199 K HA 0.688 5.009 4.320 0.001 0.000 0.251 199 K C -0.892 175.721 176.600 0.022 0.000 0.954 199 K CA -0.992 55.318 56.287 0.038 0.000 0.820 199 K CB 2.273 34.687 32.500 -0.144 0.000 1.292 199 K HN 0.690 nan 8.250 nan 0.000 0.436 200 A N 1.207 124.025 122.820 -0.003 0.000 2.511 200 A HA 0.452 4.773 4.320 0.001 0.000 0.242 200 A C 0.144 177.707 177.584 -0.035 0.000 1.069 200 A CA 0.204 52.236 52.037 -0.008 0.000 0.763 200 A CB 0.027 19.020 19.000 -0.011 0.000 1.001 200 A HN 0.704 nan 8.150 nan 0.000 0.498 201 A N 1.792 124.601 122.820 -0.018 0.000 2.252 201 A HA 0.615 4.935 4.320 0.001 0.000 0.305 201 A C 1.404 178.972 177.584 -0.027 0.000 1.097 201 A CA 0.004 52.025 52.037 -0.027 0.000 0.849 201 A CB 0.357 19.357 19.000 0.001 0.000 1.142 201 A HN 1.489 nan 8.150 nan 0.000 0.499 202 G N -0.700 108.082 108.800 -0.031 0.000 2.464 202 G HA2 0.197 4.157 3.960 0.001 0.000 0.217 202 G HA3 0.197 4.157 3.960 0.001 0.000 0.217 202 G C 0.645 175.529 174.900 -0.027 0.000 1.138 202 G CA 1.131 46.214 45.100 -0.028 0.000 0.793 202 G HN 0.672 nan 8.290 nan 0.000 0.539 203 T N 0.633 115.169 114.554 -0.030 0.000 2.909 203 T HA 0.427 4.777 4.350 0.001 0.000 0.289 203 T C 0.330 175.013 174.700 -0.029 0.000 1.005 203 T CA -0.225 61.853 62.100 -0.037 0.000 1.084 203 T CB 1.623 70.457 68.868 -0.058 0.000 0.975 203 T HN 0.068 nan 8.240 nan 0.000 0.509 204 S N 1.300 116.982 115.700 -0.030 0.000 2.533 204 S HA 0.421 4.891 4.470 0.001 0.000 0.282 204 S C 1.465 176.051 174.600 -0.023 0.000 1.304 204 S CA 0.706 58.893 58.200 -0.022 0.000 1.063 204 S CB -0.308 62.880 63.200 -0.021 0.000 0.881 204 S HN 1.151 nan 8.310 nan 0.000 0.493 205 G N 3.168 111.960 108.800 -0.013 0.000 2.176 205 G HA2 -0.183 3.777 3.960 0.001 0.000 0.253 205 G HA3 -0.183 3.777 3.960 0.001 0.000 0.253 205 G C -0.041 174.861 174.900 0.004 0.000 0.979 205 G CA 0.401 45.496 45.100 -0.008 0.000 0.641 205 G HN 0.636 nan 8.290 nan 0.000 0.530 206 L N -0.482 120.745 121.223 0.007 0.000 2.298 206 L HA 0.955 5.295 4.340 0.001 0.000 0.268 206 L C 0.227 177.119 176.870 0.037 0.000 1.010 206 L CA -1.325 53.537 54.840 0.037 0.000 0.812 206 L CB 2.020 44.101 42.059 0.036 0.000 1.331 206 L HN 0.219 nan 8.230 nan 0.000 0.450 207 I N 0.144 120.758 120.570 0.073 0.000 2.908 207 I HA 0.384 4.555 4.170 0.001 0.000 0.300 207 I C -1.676 174.533 176.117 0.154 0.000 1.385 207 I CA -0.432 60.922 61.300 0.092 0.000 1.004 207 I CB 2.408 40.451 38.000 0.072 0.000 1.309 207 I HN 0.385 nan 8.210 nan 0.000 0.449 208 L N 5.553 126.872 121.223 0.161 0.000 2.325 208 L HA 0.595 4.935 4.340 0.001 0.000 0.278 208 L C -0.645 176.416 176.870 0.318 0.000 1.023 208 L CA -0.700 54.254 54.840 0.190 0.000 0.811 208 L CB 1.643 43.683 42.059 -0.031 0.000 1.249 208 L HN 0.472 nan 8.230 nan 0.000 0.431 209 K N 2.131 122.724 120.400 0.322 0.000 2.471 209 K HA 0.412 4.732 4.320 0.001 0.000 0.252 209 K C -0.685 175.973 176.600 0.096 0.000 0.938 209 K CA -0.961 55.371 56.287 0.075 0.000 0.796 209 K CB 1.691 34.186 32.500 -0.007 0.000 1.161 209 K HN 0.399 nan 8.250 nan 0.000 0.425 210 R N 2.019 122.476 120.500 -0.072 0.000 2.481 210 R HA -0.102 4.238 4.340 0.001 0.000 0.291 210 R C -0.189 175.962 176.300 -0.248 0.000 0.934 210 R CA 0.399 56.282 56.100 -0.361 0.000 1.116 210 R CB -0.097 30.037 30.300 -0.277 0.000 0.895 210 R HN 0.550 nan 8.270 nan 0.000 0.410 211 C N 3.941 123.076 119.300 -0.275 0.000 2.601 211 C HA 0.579 5.039 4.460 0.001 0.000 0.409 211 C C 0.091 175.016 174.990 -0.109 0.000 1.293 211 C CA -0.071 58.872 59.018 -0.124 0.000 2.101 211 C CB -0.587 27.111 27.740 -0.071 0.000 2.639 211 C HN 0.875 nan 8.230 nan 0.000 0.592 212 S N 3.060 118.724 115.700 -0.060 0.000 2.569 212 S HA 0.397 4.868 4.470 0.001 0.000 0.280 212 S C 0.110 174.707 174.600 -0.005 0.000 1.111 212 S CA -0.434 57.744 58.200 -0.036 0.000 0.887 212 S CB 1.669 64.850 63.200 -0.032 0.000 1.095 212 S HN 0.831 nan 8.310 nan 0.000 0.476 213 E N 1.551 121.756 120.200 0.009 0.000 2.107 213 E HA 0.092 4.442 4.350 0.001 0.000 0.191 213 E C -1.160 175.480 176.600 0.066 0.000 0.982 213 E CA 1.326 57.745 56.400 0.032 0.000 0.809 213 E CB -1.408 28.307 29.700 0.025 0.000 0.756 213 E HN 0.531 nan 8.360 nan 0.000 0.459 214 P HA -0.150 nan 4.420 nan 0.000 0.215 214 P C 1.079 178.483 177.300 0.172 0.000 1.157 214 P CA 1.737 64.906 63.100 0.116 0.000 0.868 214 P CB -0.053 31.702 31.700 0.091 0.000 0.788 215 E N -0.333 119.927 120.200 0.101 0.000 2.077 215 E HA -0.212 4.138 4.350 0.001 0.000 0.193 215 E C 2.359 178.919 176.600 -0.067 0.000 0.989 215 E CA 0.768 57.214 56.400 0.077 0.000 0.800 215 E CB -0.239 29.489 29.700 0.047 0.000 0.746 215 E HN -0.091 nan 8.360 nan 0.000 0.452 216 R N -0.261 120.183 120.500 -0.095 0.000 2.083 216 R HA -0.212 4.128 4.340 0.001 0.000 0.237 216 R C 2.392 178.584 176.300 -0.180 0.000 1.137 216 R CA 1.794 57.753 56.100 -0.235 0.000 0.951 216 R CB -0.581 29.684 30.300 -0.057 0.000 0.851 216 R HN 0.383 nan 8.270 nan 0.000 0.434 217 Y N 0.537 120.776 120.300 -0.102 0.000 2.165 217 Y HA -0.285 4.265 4.550 0.001 0.000 0.286 217 Y C 2.384 178.232 175.900 -0.086 0.000 1.155 217 Y CA 1.773 59.848 58.100 -0.041 0.000 1.164 217 Y CB -0.644 37.835 38.460 0.032 0.000 0.978 217 Y HN 0.095 nan 8.280 nan 0.000 0.513 218 C N 0.639 119.842 119.300 -0.161 0.000 2.432 218 C HA -0.149 4.312 4.460 0.001 0.000 0.277 218 C C 2.773 177.350 174.990 -0.687 0.000 1.249 218 C CA 1.296 60.076 59.018 -0.397 0.000 1.725 218 C CB -1.435 26.227 27.740 -0.131 0.000 2.028 218 C HN 0.652 nan 8.230 nan 0.000 0.477 219 L N 0.979 121.843 121.223 -0.599 0.000 2.141 219 L HA -0.105 4.235 4.340 0.001 0.000 0.209 219 L C 2.827 179.442 176.870 -0.424 0.000 1.094 219 L CA 1.329 55.796 54.840 -0.622 0.000 0.763 219 L CB -0.685 40.916 42.059 -0.763 0.000 0.908 219 L HN 0.342 nan 8.230 nan 0.000 0.437 220 A N -0.029 122.573 122.820 -0.364 0.000 1.877 220 A HA -0.181 4.140 4.320 0.001 0.000 0.216 220 A C 2.357 179.833 177.584 -0.181 0.000 1.186 220 A CA 1.227 53.226 52.037 -0.064 0.000 0.620 220 A CB -0.362 18.651 19.000 0.022 0.000 0.822 220 A HN 0.215 nan 8.150 nan 0.000 0.443 221 R N -0.275 120.009 120.500 -0.360 0.000 2.103 221 R HA -0.090 4.250 4.340 0.001 0.000 0.242 221 R C 2.013 178.092 176.300 -0.368 0.000 1.142 221 R CA 1.361 57.257 56.100 -0.339 0.000 0.960 221 R CB -1.243 28.814 30.300 -0.405 0.000 0.858 221 R HN 0.601 nan 8.270 nan 0.000 0.439 222 L N 0.069 120.954 121.223 -0.563 0.000 2.201 222 L HA -0.081 4.259 4.340 0.001 0.000 0.212 222 L C 2.262 178.956 176.870 -0.292 0.000 1.105 222 L CA 0.670 55.167 54.840 -0.572 0.000 0.775 222 L CB -0.296 41.298 42.059 -0.775 0.000 0.913 222 L HN 0.065 nan 8.230 nan 0.000 0.440 223 M N -0.770 118.716 119.600 -0.191 0.000 2.374 223 M HA -0.063 4.417 4.480 0.001 0.000 0.264 223 M C 1.785 178.040 176.300 -0.075 0.000 1.067 223 M CA 1.046 56.291 55.300 -0.093 0.000 1.103 223 M CB -1.059 31.525 32.600 -0.028 0.000 1.402 223 M HN 0.230 nan 8.290 nan 0.000 0.444 224 A N -0.661 122.108 122.820 -0.085 0.000 2.545 224 A HA 0.239 4.560 4.320 0.001 0.000 0.277 224 A C 0.044 177.602 177.584 -0.043 0.000 1.301 224 A CA -0.337 51.670 52.037 -0.049 0.000 0.935 224 A CB -0.270 18.712 19.000 -0.031 0.000 1.093 224 A HN 0.365 nan 8.150 nan 0.000 0.519 225 D N -2.379 117.978 120.400 -0.072 0.000 2.414 225 D HA 0.628 5.268 4.640 0.001 0.000 0.241 225 D C 1.285 177.559 176.300 -0.043 0.000 1.008 225 D CA 0.114 54.087 54.000 -0.045 0.000 1.001 225 D CB 1.593 42.342 40.800 -0.084 0.000 1.277 225 D HN -0.031 nan 8.370 nan 0.000 0.538 226 A N 0.904 123.714 122.820 -0.016 0.000 2.024 226 A HA -0.100 4.221 4.320 0.001 0.000 0.220 226 A C 1.933 179.486 177.584 -0.051 0.000 1.164 226 A CA 1.120 53.144 52.037 -0.023 0.000 0.643 226 A CB -0.796 18.202 19.000 -0.003 0.000 0.806 226 A HN 0.625 nan 8.150 nan 0.000 0.451 227 L N -0.838 120.337 121.223 -0.080 0.000 2.610 227 L HA -0.028 4.313 4.340 0.001 0.000 0.232 227 L C 2.399 179.205 176.870 -0.107 0.000 1.149 227 L CA 0.409 55.180 54.840 -0.115 0.000 0.872 227 L CB -0.407 41.545 42.059 -0.178 0.000 0.992 227 L HN 0.501 nan 8.230 nan 0.000 0.447 228 R N 1.017 121.463 120.500 -0.091 0.000 2.113 228 R HA -0.207 4.133 4.340 0.001 0.000 0.244 228 R C 2.012 178.309 176.300 -0.006 0.000 1.142 228 R CA 1.921 57.981 56.100 -0.066 0.000 0.953 228 R CB -0.493 29.778 30.300 -0.048 0.000 0.860 228 R HN 0.384 nan 8.270 nan 0.000 0.438 229 G N -0.942 107.862 108.800 0.007 0.000 2.679 229 G HA2 -0.138 3.822 3.960 0.001 0.000 0.212 229 G HA3 -0.138 3.822 3.960 0.001 0.000 0.212 229 G C 0.973 175.926 174.900 0.090 0.000 1.137 229 G CA 0.571 45.703 45.100 0.053 0.000 0.787 229 G HN 0.440 nan 8.290 nan 0.000 0.534 230 C N 0.347 119.679 119.300 0.054 0.000 2.855 230 C HA 0.512 4.973 4.460 0.001 0.000 0.279 230 C C 0.763 175.895 174.990 0.237 0.000 1.270 230 C CA -0.431 58.608 59.018 0.035 0.000 1.702 230 C CB -1.341 26.364 27.740 -0.058 0.000 1.949 230 C HN 0.287 nan 8.230 nan 0.000 0.618 231 V N -2.782 117.319 119.914 0.312 0.000 3.078 231 V HA 0.710 4.830 4.120 0.001 0.000 0.311 231 V C -3.128 173.092 176.094 0.209 0.000 1.138 231 V CA -2.467 60.009 62.300 0.293 0.000 1.007 231 V CB 1.614 33.506 31.823 0.116 0.000 1.045 231 V HN -0.156 nan 8.190 nan 0.000 0.432 232 P HA 0.271 nan 4.420 nan 0.000 0.267 232 P C 0.082 177.362 177.300 -0.034 0.000 1.205 232 P CA 0.519 63.574 63.100 -0.075 0.000 0.765 232 P CB 0.433 32.094 31.700 -0.064 0.000 0.828 233 A N 4.042 126.813 122.820 -0.081 0.000 2.584 233 A HA 0.101 4.421 4.320 0.001 0.000 0.239 233 A C -0.285 177.118 177.584 -0.301 0.000 1.043 233 A CA 0.306 52.224 52.037 -0.199 0.000 0.756 233 A CB -0.913 17.951 19.000 -0.228 0.000 0.963 233 A HN 0.535 nan 8.150 nan 0.000 0.511 234 F N 4.009 123.707 119.950 -0.420 0.000 2.402 234 F HA 0.473 5.001 4.527 0.001 0.000 0.355 234 F C 0.558 176.158 175.800 -0.333 0.000 1.123 234 F CA -0.838 56.977 58.000 -0.309 0.000 1.021 234 F CB 0.957 39.861 39.000 -0.160 0.000 1.160 234 F HN 0.665 nan 8.300 nan 0.000 0.451 235 H N 4.213 122.967 119.070 -0.527 0.000 2.622 235 H HA 0.436 4.993 4.556 0.001 0.000 0.269 235 H C 1.100 176.044 175.328 -0.640 0.000 0.977 235 H CA 0.644 56.418 56.048 -0.457 0.000 1.179 235 H CB 0.407 30.043 29.762 -0.209 0.000 1.458 235 H HN 0.827 nan 8.280 nan 0.000 0.531 236 G N 0.076 108.201 108.800 -1.126 0.000 2.331 236 G HA2 -0.038 3.923 3.960 0.001 0.000 0.402 236 G HA3 -0.038 3.923 3.960 0.001 0.000 0.402 236 G C -1.577 173.215 174.900 -0.179 0.000 1.275 236 G CA -0.502 44.187 45.100 -0.687 0.000 1.003 236 G HN 0.081 nan 8.290 nan 0.000 0.500 237 V N 0.170 120.112 119.914 0.046 0.000 2.581 237 V HA 0.797 4.917 4.120 0.001 0.000 0.303 237 V C 0.549 176.706 176.094 0.106 0.000 1.041 237 V CA -0.065 62.331 62.300 0.160 0.000 0.907 237 V CB 1.344 33.278 31.823 0.185 0.000 0.994 237 V HN 1.740 nan 8.190 nan 0.000 0.442 238 V N 1.294 121.292 119.914 0.140 0.000 2.876 238 V HA 0.745 4.866 4.120 0.001 0.000 0.312 238 V C -0.772 175.419 176.094 0.161 0.000 1.085 238 V CA -0.956 61.414 62.300 0.118 0.000 0.945 238 V CB 2.041 33.922 31.823 0.096 0.000 1.017 238 V HN 0.781 nan 8.190 nan 0.000 0.428 239 E N 2.792 123.064 120.200 0.120 0.000 2.200 239 E HA 0.629 4.980 4.350 0.001 0.000 0.283 239 E C -0.632 176.047 176.600 0.132 0.000 1.015 239 E CA -0.326 56.157 56.400 0.139 0.000 0.819 239 E CB 0.987 30.739 29.700 0.087 0.000 1.081 239 E HN 0.476 nan 8.360 nan 0.000 0.397 240 R N 3.258 123.877 120.500 0.197 0.000 2.412 240 R HA 0.209 4.549 4.340 0.001 0.000 0.304 240 R C -1.250 175.120 176.300 0.116 0.000 1.066 240 R CA -1.009 55.141 56.100 0.083 0.000 0.923 240 R CB 0.256 30.488 30.300 -0.113 0.000 1.156 240 R HN 0.520 nan 8.270 nan 0.000 0.513 241 D N 2.218 122.660 120.400 0.071 0.000 2.904 241 D HA -0.206 4.434 4.640 0.001 0.000 0.231 241 D C 0.946 177.297 176.300 0.086 0.000 1.185 241 D CA 1.850 55.884 54.000 0.057 0.000 0.783 241 D CB -0.924 39.893 40.800 0.028 0.000 0.961 241 D HN 0.870 nan 8.370 nan 0.000 0.409 242 G N -0.080 108.771 108.800 0.086 0.000 2.953 242 G HA2 -0.215 3.746 3.960 0.001 0.000 0.201 242 G HA3 -0.215 3.746 3.960 0.001 0.000 0.201 242 G C 0.106 175.055 174.900 0.082 0.000 1.501 242 G CA 0.184 45.331 45.100 0.078 0.000 1.094 242 G HN 0.533 nan 8.290 nan 0.000 0.555 243 E N -0.268 120.015 120.200 0.138 0.000 2.445 243 E HA 0.688 5.038 4.350 0.001 0.000 0.273 243 E C -0.845 175.799 176.600 0.073 0.000 0.961 243 E CA -0.477 55.957 56.400 0.056 0.000 0.807 243 E CB 2.038 31.704 29.700 -0.057 0.000 1.362 243 E HN 0.202 nan 8.360 nan 0.000 0.453 244 S N 0.412 116.055 115.700 -0.095 0.000 2.565 244 S HA 0.411 4.881 4.470 0.001 0.000 0.274 244 S C -1.314 173.100 174.600 -0.309 0.000 1.309 244 S CA -0.227 57.940 58.200 -0.055 0.000 1.043 244 S CB 0.182 63.363 63.200 -0.032 0.000 0.939 244 S HN 0.262 nan 8.310 nan 0.000 0.504 245 Y N 0.942 121.275 120.300 0.055 0.000 2.512 245 Y HA 0.440 4.990 4.550 0.001 0.000 0.348 245 Y C -0.227 175.745 175.900 0.120 0.000 0.990 245 Y CA -1.105 57.034 58.100 0.064 0.000 1.033 245 Y CB 1.009 39.502 38.460 0.055 0.000 1.259 245 Y HN 0.404 nan 8.280 nan 0.000 0.461 246 L N 3.459 124.847 121.223 0.274 0.000 2.360 246 L HA 0.252 4.592 4.340 0.001 0.000 0.276 246 L C -0.301 176.766 176.870 0.328 0.000 1.121 246 L CA -0.443 54.614 54.840 0.362 0.000 0.845 246 L CB 0.341 42.571 42.059 0.286 0.000 1.143 246 L HN 0.585 nan 8.230 nan 0.000 0.452 247 Q N 4.512 124.481 119.800 0.282 0.000 2.296 247 Q HA 0.674 5.014 4.340 0.001 0.000 0.257 247 Q C -1.110 175.037 176.000 0.245 0.000 0.942 247 Q CA -0.424 55.506 55.803 0.213 0.000 0.939 247 Q CB 1.479 30.299 28.738 0.136 0.000 1.198 247 Q HN 0.550 nan 8.270 nan 0.000 0.429 248 L N 1.589 122.950 121.223 0.230 0.000 2.341 248 L HA 0.402 4.743 4.340 0.001 0.000 0.267 248 L C 0.007 176.967 176.870 0.150 0.000 1.009 248 L CA -1.237 53.711 54.840 0.179 0.000 0.819 248 L CB 2.238 44.403 42.059 0.178 0.000 1.323 248 L HN 0.700 nan 8.230 nan 0.000 0.425 249 Q N 1.626 121.475 119.800 0.082 0.000 2.286 249 Q HA -0.077 4.263 4.340 0.001 0.000 0.290 249 Q C -0.662 175.315 176.000 -0.038 0.000 1.049 249 Q CA 0.051 55.877 55.803 0.039 0.000 0.923 249 Q CB 0.704 29.419 28.738 -0.037 0.000 1.183 249 Q HN 0.407 nan 8.270 nan 0.000 0.383 250 D N 4.787 125.163 120.400 -0.040 0.000 2.352 250 D HA 0.052 4.693 4.640 0.001 0.000 0.245 250 D C 0.800 177.011 176.300 -0.148 0.000 1.224 250 D CA 0.030 53.979 54.000 -0.085 0.000 0.879 250 D CB 0.642 41.415 40.800 -0.045 0.000 1.057 250 D HN 0.673 nan 8.370 nan 0.000 0.491 251 L N 3.375 124.438 121.223 -0.267 0.000 2.362 251 L HA -0.147 4.194 4.340 0.001 0.000 0.219 251 L C 1.757 178.546 176.870 -0.136 0.000 1.134 251 L CA 0.257 54.828 54.840 -0.449 0.000 0.807 251 L CB -0.084 41.518 42.059 -0.761 0.000 0.927 251 L HN 0.387 nan 8.230 nan 0.000 0.447 252 L N -0.567 120.626 121.223 -0.050 0.000 2.554 252 L HA -0.070 4.270 4.340 0.001 0.000 0.226 252 L C 1.854 178.847 176.870 0.206 0.000 1.137 252 L CA 1.112 56.009 54.840 0.096 0.000 0.863 252 L CB -0.759 41.294 42.059 -0.009 0.000 0.985 252 L HN 0.153 nan 8.230 nan 0.000 0.451 253 D N -0.052 120.410 120.400 0.102 0.000 2.104 253 D HA -0.165 4.475 4.640 0.001 0.000 0.194 253 D C 2.237 178.572 176.300 0.059 0.000 0.994 253 D CA 1.462 55.498 54.000 0.061 0.000 0.830 253 D CB -0.085 40.722 40.800 0.012 0.000 0.959 253 D HN 0.248 nan 8.370 nan 0.000 0.452 254 G N -1.709 107.105 108.800 0.023 0.000 2.586 254 G HA2 -0.052 3.909 3.960 0.001 0.000 0.215 254 G HA3 -0.052 3.909 3.960 0.001 0.000 0.215 254 G C 0.211 174.956 174.900 -0.257 0.000 1.128 254 G CA 0.098 45.102 45.100 -0.161 0.000 0.774 254 G HN 0.180 nan 8.290 nan 0.000 0.543 255 F N -0.643 119.315 119.950 0.013 0.000 2.432 255 F HA 0.424 4.951 4.527 0.001 0.000 0.329 255 F C -0.240 175.551 175.800 -0.014 0.000 1.076 255 F CA -1.338 56.663 58.000 0.001 0.000 1.018 255 F CB 1.774 40.789 39.000 0.026 0.000 1.201 255 F HN -0.210 nan 8.300 nan 0.000 0.489 256 D N 1.356 121.835 120.400 0.132 0.000 2.485 256 D HA 0.378 5.018 4.640 0.001 0.000 0.229 256 D C 0.304 176.718 176.300 0.189 0.000 1.101 256 D CA 0.094 54.159 54.000 0.108 0.000 0.906 256 D CB 0.309 41.122 40.800 0.022 0.000 1.019 256 D HN 0.802 nan 8.370 nan 0.000 0.516 257 G N 4.385 113.276 108.800 0.152 0.000 2.385 257 G HA2 -0.180 3.780 3.960 0.001 0.000 0.294 257 G HA3 -0.180 3.780 3.960 0.001 0.000 0.294 257 G C -2.321 172.624 174.900 0.075 0.000 1.070 257 G CA -0.495 44.674 45.100 0.115 0.000 1.172 257 G HN 0.453 nan 8.290 nan 0.000 0.516 258 P HA 0.410 nan 4.420 nan 0.000 0.271 258 P C 0.401 177.617 177.300 -0.140 0.000 1.218 258 P CA -0.230 62.815 63.100 -0.091 0.000 0.780 258 P CB 1.051 32.654 31.700 -0.162 0.000 0.901 259 C N 2.236 121.367 119.300 -0.282 0.000 2.358 259 C HA 0.609 5.069 4.460 0.001 0.000 0.342 259 C C 0.303 175.298 174.990 0.009 0.000 1.234 259 C CA -0.393 58.502 59.018 -0.204 0.000 1.969 259 C CB 0.938 28.357 27.740 -0.535 0.000 2.346 259 C HN 0.332 nan 8.230 nan 0.000 0.525 260 V N 3.981 124.039 119.914 0.241 0.000 2.623 260 V HA 0.533 4.653 4.120 0.001 0.000 0.304 260 V C -0.563 175.587 176.094 0.094 0.000 1.054 260 V CA -0.387 62.036 62.300 0.205 0.000 0.882 260 V CB 1.701 33.551 31.823 0.045 0.000 1.002 260 V HN 0.814 nan 8.190 nan 0.000 0.424 261 L N 3.732 124.888 121.223 -0.111 0.000 2.362 261 L HA 0.699 5.040 4.340 0.001 0.000 0.275 261 L C -1.083 175.682 176.870 -0.175 0.000 0.998 261 L CA -0.257 54.280 54.840 -0.505 0.000 0.820 261 L CB 1.860 43.062 42.059 -1.428 0.000 1.270 261 L HN 0.697 nan 8.230 nan 0.000 0.415 262 D N 4.558 124.856 120.400 -0.171 0.000 2.303 262 D HA 0.220 4.860 4.640 0.001 0.000 0.236 262 D C -1.491 174.765 176.300 -0.074 0.000 1.068 262 D CA -0.135 53.833 54.000 -0.053 0.000 0.830 262 D CB 1.708 42.489 40.800 -0.031 0.000 1.109 262 D HN 0.579 nan 8.370 nan 0.000 0.496 263 C N 5.875 125.189 119.300 0.023 0.000 2.316 263 C HA 0.452 4.912 4.460 0.001 0.000 0.324 263 C C -0.107 174.917 174.990 0.055 0.000 1.226 263 C CA -0.915 58.131 59.018 0.046 0.000 1.450 263 C CB -0.068 27.752 27.740 0.133 0.000 2.123 263 C HN 0.648 nan 8.230 nan 0.000 0.454 264 K N 6.334 126.758 120.400 0.040 0.000 2.339 264 K HA 0.395 4.716 4.320 0.001 0.000 0.286 264 K C -0.085 176.524 176.600 0.015 0.000 1.050 264 K CA -0.051 56.247 56.287 0.018 0.000 0.956 264 K CB 0.459 32.962 32.500 0.005 0.000 0.990 264 K HN 0.667 nan 8.250 nan 0.000 0.475 265 M N 2.915 122.490 119.600 -0.043 0.000 2.264 265 M HA 0.430 4.910 4.480 0.001 0.000 0.352 265 M C 0.207 176.443 176.300 -0.108 0.000 1.173 265 M CA -0.242 54.952 55.300 -0.177 0.000 1.075 265 M CB 0.610 32.854 32.600 -0.593 0.000 1.621 265 M HN 0.889 nan 8.290 nan 0.000 0.457 266 G N 1.297 110.043 108.800 -0.089 0.000 2.528 266 G HA2 0.068 4.028 3.960 0.001 0.000 0.681 266 G HA3 0.068 4.028 3.960 0.001 0.000 0.681 266 G C 0.032 174.908 174.900 -0.040 0.000 1.340 266 G CA -0.478 44.609 45.100 -0.021 0.000 0.855 266 G HN 0.803 nan 8.290 nan 0.000 0.649 267 V N -1.240 118.661 119.914 -0.023 0.000 2.809 267 V HA 0.334 4.454 4.120 0.001 0.000 0.256 267 V C 1.063 177.090 176.094 -0.112 0.000 1.080 267 V CA 2.044 64.323 62.300 -0.035 0.000 1.102 267 V CB -0.708 31.135 31.823 0.033 0.000 0.705 267 V HN 1.221 nan 8.190 nan 0.000 0.475 268 R N 0.149 120.514 120.500 -0.225 0.000 2.795 268 R HA 0.618 4.958 4.340 0.001 0.000 0.275 268 R C -0.036 176.016 176.300 -0.415 0.000 0.981 268 R CA 0.151 55.987 56.100 -0.439 0.000 0.917 268 R CB 1.739 31.512 30.300 -0.878 0.000 1.202 268 R HN 0.206 nan 8.270 nan 0.000 0.469 269 T N -1.687 112.610 114.554 -0.428 0.000 3.231 269 T HA 0.272 4.622 4.350 0.001 0.000 0.292 269 T C -0.611 174.040 174.700 -0.082 0.000 1.001 269 T CA -0.390 61.603 62.100 -0.178 0.000 0.920 269 T CB -0.489 68.354 68.868 -0.040 0.000 1.140 269 T HN 0.592 nan 8.240 nan 0.000 0.525 270 Y N -0.533 119.699 120.300 -0.114 0.000 2.562 270 Y HA 0.759 5.309 4.550 0.001 0.000 0.345 270 Y C -0.692 175.146 175.900 -0.104 0.000 1.045 270 Y CA -2.183 55.873 58.100 -0.074 0.000 1.028 270 Y CB 0.910 39.339 38.460 -0.051 0.000 1.297 270 Y HN -0.096 nan 8.280 nan 0.000 0.463 271 L N 2.289 123.559 121.223 0.078 0.000 2.473 271 L HA 0.171 4.511 4.340 0.001 0.000 0.268 271 L C 1.145 178.097 176.870 0.137 0.000 1.215 271 L CA -0.033 54.830 54.840 0.038 0.000 0.823 271 L CB 0.682 42.777 42.059 0.060 0.000 1.099 271 L HN 0.880 nan 8.230 nan 0.000 0.483 272 E N 0.498 120.757 120.200 0.098 0.000 2.274 272 E HA -0.162 4.188 4.350 0.001 0.000 0.194 272 E C 1.315 178.017 176.600 0.169 0.000 0.996 272 E CA 0.601 57.120 56.400 0.198 0.000 0.840 272 E CB 0.238 30.070 29.700 0.220 0.000 0.772 272 E HN 0.550 nan 8.360 nan 0.000 0.491 273 E N 0.797 121.066 120.200 0.115 0.000 2.401 273 E HA -0.160 4.190 4.350 0.001 0.000 0.199 273 E C 1.305 177.957 176.600 0.087 0.000 1.023 273 E CA 0.670 57.121 56.400 0.086 0.000 0.859 273 E CB 0.063 29.798 29.700 0.059 0.000 0.780 273 E HN 0.157 nan 8.360 nan 0.000 0.523 274 E N -0.673 119.596 120.200 0.116 0.000 2.435 274 E HA 0.026 4.376 4.350 0.001 0.000 0.195 274 E C 1.655 178.283 176.600 0.046 0.000 1.029 274 E CA 0.308 56.754 56.400 0.077 0.000 0.865 274 E CB 0.142 29.895 29.700 0.089 0.000 0.833 274 E HN 0.345 nan 8.360 nan 0.000 0.510 275 L N -0.205 121.074 121.223 0.093 0.000 2.221 275 L HA 0.018 4.358 4.340 0.001 0.000 0.202 275 L C 2.250 179.160 176.870 0.068 0.000 1.074 275 L CA 0.732 55.623 54.840 0.085 0.000 0.795 275 L CB -0.707 41.453 42.059 0.168 0.000 0.960 275 L HN -0.029 nan 8.230 nan 0.000 0.458 276 T N 0.425 115.025 114.554 0.077 0.000 2.693 276 T HA -0.295 4.056 4.350 0.001 0.000 0.263 276 T C 1.004 175.726 174.700 0.036 0.000 1.046 276 T CA 1.632 63.764 62.100 0.054 0.000 1.160 276 T CB -0.376 68.525 68.868 0.056 0.000 0.853 276 T HN 0.243 nan 8.240 nan 0.000 0.462 277 K N 1.858 122.278 120.400 0.033 0.000 2.737 277 K HA 0.521 4.841 4.320 0.001 0.000 0.251 277 K C -0.200 176.406 176.600 0.010 0.000 1.280 277 K CA -0.294 56.004 56.287 0.018 0.000 1.219 277 K CB 0.007 32.516 32.500 0.016 0.000 1.587 277 K HN 0.383 nan 8.250 nan 0.000 0.279 284 L N 1.819 123.018 121.223 -0.039 0.000 2.436 284 L HA 0.540 4.881 4.340 0.001 0.000 0.268 284 L C -0.933 175.904 176.870 -0.054 0.000 0.974 284 L CA -0.932 53.875 54.840 -0.056 0.000 0.826 284 L CB 1.905 43.923 42.059 -0.069 0.000 1.291 284 L HN 0.327 nan 8.230 nan 0.000 0.406 285 R N 2.833 123.295 120.500 -0.063 0.000 2.275 285 R HA 0.303 4.643 4.340 0.001 0.000 0.326 285 R C 0.215 176.485 176.300 -0.052 0.000 0.973 285 R CA -0.471 55.593 56.100 -0.060 0.000 0.854 285 R CB 1.698 31.952 30.300 -0.077 0.000 1.156 285 R HN 0.624 nan 8.270 nan 0.000 0.487 286 K N 1.015 121.396 120.400 -0.033 0.000 2.031 286 K HA -0.135 4.185 4.320 0.001 0.000 0.205 286 K C 0.998 177.604 176.600 0.010 0.000 1.049 286 K CA 1.865 58.156 56.287 0.006 0.000 0.939 286 K CB 0.156 32.656 32.500 0.000 0.000 0.717 286 K HN 0.459 nan 8.250 nan 0.000 0.438 287 D N 1.296 121.676 120.400 -0.032 0.000 2.149 287 D HA -0.236 4.404 4.640 0.001 0.000 0.194 287 D C 1.649 177.867 176.300 -0.136 0.000 1.001 287 D CA 1.652 55.614 54.000 -0.062 0.000 0.849 287 D CB -0.412 40.350 40.800 -0.062 0.000 0.939 287 D HN 0.159 nan 8.370 nan 0.000 0.449 288 M N -1.559 117.912 119.600 -0.215 0.000 2.562 288 M HA 0.024 4.505 4.480 0.001 0.000 0.257 288 M C 1.424 177.591 176.300 -0.221 0.000 1.099 288 M CA 0.333 55.338 55.300 -0.492 0.000 1.099 288 M CB 0.001 32.221 32.600 -0.632 0.000 1.427 288 M HN 0.003 nan 8.290 nan 0.000 0.489 289 Y N 1.395 121.587 120.300 -0.181 0.000 2.130 289 Y HA -0.128 4.422 4.550 0.001 0.000 0.287 289 Y C 2.153 178.014 175.900 -0.064 0.000 1.124 289 Y CA 1.466 59.508 58.100 -0.096 0.000 1.118 289 Y CB -0.332 38.087 38.460 -0.069 0.000 0.994 289 Y HN 0.012 nan 8.280 nan 0.000 0.497 290 K N 0.260 120.617 120.400 -0.070 0.000 2.015 290 K HA -0.315 4.005 4.320 0.001 0.000 0.220 290 K C 2.143 178.696 176.600 -0.079 0.000 1.055 290 K CA 2.496 58.712 56.287 -0.118 0.000 0.951 290 K CB -0.286 32.181 32.500 -0.056 0.000 0.725 290 K HN 0.127 nan 8.250 nan 0.000 0.449 291 K N 0.266 120.637 120.400 -0.048 0.000 2.107 291 K HA -0.232 4.089 4.320 0.001 0.000 0.211 291 K C 2.110 178.820 176.600 0.184 0.000 1.049 291 K CA 2.175 58.493 56.287 0.051 0.000 0.927 291 K CB -0.111 32.387 32.500 -0.002 0.000 0.714 291 K HN 0.209 nan 8.250 nan 0.000 0.452 292 M N -0.311 119.399 119.600 0.184 0.000 2.115 292 M HA -0.089 4.391 4.480 0.001 0.000 0.261 292 M C 1.882 178.221 176.300 0.064 0.000 1.079 292 M CA 1.190 56.646 55.300 0.260 0.000 1.143 292 M CB -0.053 32.697 32.600 0.249 0.000 1.332 292 M HN 0.130 nan 8.290 nan 0.000 0.421 293 L N 0.688 121.839 121.223 -0.120 0.000 2.261 293 L HA -0.091 4.249 4.340 0.001 0.000 0.216 293 L C 2.208 179.018 176.870 -0.100 0.000 1.114 293 L CA 1.866 56.584 54.840 -0.205 0.000 0.777 293 L CB -0.609 41.164 42.059 -0.475 0.000 0.910 293 L HN 0.408 nan 8.230 nan 0.000 0.440 294 A N -2.100 120.690 122.820 -0.051 0.000 2.081 294 A HA 0.058 4.378 4.320 0.001 0.000 0.214 294 A C 2.047 179.652 177.584 0.034 0.000 1.158 294 A CA 0.951 52.977 52.037 -0.017 0.000 0.724 294 A CB -0.454 18.532 19.000 -0.022 0.000 0.826 294 A HN 0.232 nan 8.150 nan 0.000 0.463 295 V N -0.203 119.766 119.914 0.092 0.000 2.244 295 V HA -0.039 4.081 4.120 0.001 0.000 0.244 295 V C 0.723 176.898 176.094 0.134 0.000 1.042 295 V CA 1.697 64.076 62.300 0.131 0.000 1.006 295 V CB -0.483 31.476 31.823 0.227 0.000 0.641 295 V HN 0.505 nan 8.190 nan 0.000 0.446 296 D N -0.047 120.446 120.400 0.155 0.000 2.473 296 D HA 0.379 5.020 4.640 0.001 0.000 0.253 296 D C -2.756 173.540 176.300 -0.006 0.000 1.233 296 D CA -2.035 52.033 54.000 0.114 0.000 0.908 296 D CB 2.141 43.089 40.800 0.247 0.000 1.170 296 D HN 0.095 nan 8.370 nan 0.000 0.558 310 V N 1.207 120.980 119.914 -0.234 0.000 2.851 310 V HA 0.665 4.785 4.120 0.001 0.000 0.307 310 V C 0.432 176.504 176.094 -0.036 0.000 1.129 310 V CA 0.149 62.403 62.300 -0.076 0.000 0.932 310 V CB 2.428 34.293 31.823 0.069 0.000 1.024 310 V HN 1.575 nan 8.190 nan 0.000 0.426 311 T N 1.217 115.763 114.554 -0.013 0.000 2.898 311 T HA 0.217 4.568 4.350 0.001 0.000 0.301 311 T C 0.993 175.711 174.700 0.029 0.000 1.049 311 T CA -0.130 61.966 62.100 -0.007 0.000 1.095 311 T CB 1.098 69.958 68.868 -0.014 0.000 0.976 311 T HN 0.695 nan 8.240 nan 0.000 0.539 312 K N 1.380 121.783 120.400 0.005 0.000 2.057 312 K HA -0.014 4.306 4.320 0.001 0.000 0.206 312 K C -0.818 175.756 176.600 -0.044 0.000 1.050 312 K CA 0.950 57.249 56.287 0.021 0.000 0.935 312 K CB -1.046 31.452 32.500 -0.003 0.000 0.715 312 K HN 0.469 nan 8.250 nan 0.000 0.439 313 P HA -0.147 nan 4.420 nan 0.000 0.216 313 P C 0.908 178.115 177.300 -0.155 0.000 1.153 313 P CA 1.199 64.079 63.100 -0.366 0.000 0.848 313 P CB 0.026 31.569 31.700 -0.262 0.000 0.787 314 R N -0.946 119.546 120.500 -0.013 0.000 2.091 314 R HA -0.201 4.139 4.340 0.001 0.000 0.238 314 R C 2.320 178.718 176.300 0.163 0.000 1.136 314 R CA 1.703 57.847 56.100 0.073 0.000 0.959 314 R CB -1.788 28.554 30.300 0.071 0.000 0.856 314 R HN 0.179 nan 8.270 nan 0.000 0.437 315 Y N -0.010 120.324 120.300 0.058 0.000 2.130 315 Y HA -0.081 4.469 4.550 0.001 0.000 0.287 315 Y C 1.905 177.901 175.900 0.160 0.000 1.124 315 Y CA 1.947 60.127 58.100 0.134 0.000 1.118 315 Y CB -0.216 38.298 38.460 0.090 0.000 0.994 315 Y HN -0.047 nan 8.280 nan 0.000 0.497 316 M N 0.242 119.837 119.600 -0.009 0.000 2.149 316 M HA -0.252 4.229 4.480 0.001 0.000 0.261 316 M C 2.033 178.332 176.300 -0.002 0.000 1.064 316 M CA 1.724 56.988 55.300 -0.061 0.000 1.102 316 M CB -1.108 31.572 32.600 0.134 0.000 1.369 316 M HN 0.471 nan 8.290 nan 0.000 0.408 317 Q N -0.886 118.941 119.800 0.046 0.000 2.119 317 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 317 Q C 2.033 178.093 176.000 0.101 0.000 0.972 317 Q CA 1.205 57.081 55.803 0.121 0.000 0.847 317 Q CB -0.180 28.642 28.738 0.140 0.000 0.903 317 Q HN 0.686 nan 8.270 nan 0.000 0.433 318 W N 1.368 122.625 121.300 -0.071 0.000 2.381 318 W HA -0.137 4.523 4.660 0.000 0.000 0.301 318 W C 1.373 177.808 176.519 -0.140 0.000 1.205 318 W CA 0.833 58.130 57.345 -0.079 0.000 1.285 318 W CB 0.012 29.440 29.460 -0.052 0.000 1.133 318 W HN 0.041 nan 8.180 nan 0.000 0.521 319 R N 0.905 121.211 120.500 -0.323 0.000 2.159 319 R HA -0.172 4.168 4.340 0.001 0.000 0.237 319 R C 1.844 177.958 176.300 -0.310 0.000 1.131 319 R CA 1.652 57.511 56.100 -0.402 0.000 0.982 319 R CB -0.654 29.403 30.300 -0.406 0.000 0.868 319 R HN 0.476 nan 8.270 nan 0.000 0.453 320 E N -1.068 119.005 120.200 -0.212 0.000 2.112 320 E HA -0.034 4.316 4.350 0.001 0.000 0.190 320 E C 1.925 178.413 176.600 -0.187 0.000 0.979 320 E CA 0.898 57.208 56.400 -0.150 0.000 0.814 320 E CB -0.035 29.634 29.700 -0.051 0.000 0.762 320 E HN 0.418 nan 8.360 nan 0.000 0.460 321 G N 1.407 110.068 108.800 -0.232 0.000 2.494 321 G HA2 -0.128 3.832 3.960 0.001 0.000 0.216 321 G HA3 -0.128 3.832 3.960 0.001 0.000 0.216 321 G C 1.671 176.358 174.900 -0.355 0.000 1.140 321 G CA 0.412 45.367 45.100 -0.240 0.000 0.801 321 G HN 0.294 nan 8.290 nan 0.000 0.536 322 I N 0.229 120.459 120.570 -0.567 0.000 2.876 322 I HA 0.213 4.383 4.170 0.001 0.000 0.264 322 I C 1.549 177.479 176.117 -0.312 0.000 1.204 322 I CA 0.314 61.303 61.300 -0.518 0.000 1.485 322 I CB -0.137 37.419 38.000 -0.739 0.000 1.103 322 I HN 0.115 nan 8.210 nan 0.000 0.446 323 S N 1.160 116.690 115.700 -0.284 0.000 2.694 323 S HA 0.271 4.741 4.470 0.001 0.000 0.278 323 S C 1.187 175.657 174.600 -0.217 0.000 1.152 323 S CA -0.055 58.020 58.200 -0.209 0.000 1.010 323 S CB 0.973 64.063 63.200 -0.183 0.000 1.104 323 S HN 0.401 nan 8.310 nan 0.000 0.547 324 S N -0.210 115.339 115.700 -0.251 0.000 2.607 324 S HA 0.047 4.517 4.470 0.001 0.000 0.224 324 S C 1.520 175.914 174.600 -0.342 0.000 0.969 324 S CA 0.363 58.366 58.200 -0.329 0.000 0.927 324 S CB -0.758 62.135 63.200 -0.511 0.000 0.772 324 S HN 0.543 nan 8.310 nan 0.000 0.533 325 S N 2.233 117.778 115.700 -0.258 0.000 2.353 325 S HA -0.114 4.357 4.470 0.001 0.000 0.222 325 S C 2.038 176.554 174.600 -0.139 0.000 1.035 325 S CA 1.972 60.053 58.200 -0.197 0.000 1.025 325 S CB -0.820 62.294 63.200 -0.143 0.000 0.902 325 S HN 0.711 nan 8.310 nan 0.000 0.440 326 T N 1.548 116.035 114.554 -0.113 0.000 2.777 326 T HA -0.074 4.276 4.350 0.001 0.000 0.266 326 T C 2.277 176.951 174.700 -0.042 0.000 1.040 326 T CA 1.744 63.813 62.100 -0.052 0.000 1.141 326 T CB -0.483 68.362 68.868 -0.038 0.000 0.868 326 T HN 0.738 nan 8.240 nan 0.000 0.444 327 T N 0.179 114.686 114.554 -0.078 0.000 2.976 327 T HA 0.226 4.576 4.350 0.001 0.000 0.257 327 T C 1.835 176.501 174.700 -0.058 0.000 1.051 327 T CA 0.419 62.485 62.100 -0.057 0.000 1.141 327 T CB -0.262 68.566 68.868 -0.066 0.000 0.881 327 T HN 0.270 nan 8.240 nan 0.000 0.461 328 L N 0.277 121.422 121.223 -0.130 0.000 2.590 328 L HA 0.447 4.787 4.340 0.001 0.000 0.227 328 L C 1.905 178.762 176.870 -0.022 0.000 1.099 328 L CA 0.331 55.105 54.840 -0.109 0.000 0.872 328 L CB -0.224 41.662 42.059 -0.289 0.000 1.088 328 L HN 0.566 nan 8.230 nan 0.000 0.479 329 G N 1.612 110.370 108.800 -0.069 0.000 2.147 329 G HA2 -0.315 3.645 3.960 0.001 0.000 0.244 329 G HA3 -0.315 3.645 3.960 0.001 0.000 0.244 329 G C -0.028 174.922 174.900 0.082 0.000 1.005 329 G CA 0.523 45.632 45.100 0.015 0.000 0.713 329 G HN 0.431 nan 8.290 nan 0.000 0.515 330 F N -2.213 117.690 119.950 -0.078 0.000 2.741 330 F HA 0.855 5.382 4.527 0.001 0.000 0.311 330 F C -0.768 174.988 175.800 -0.074 0.000 1.149 330 F CA -1.303 56.642 58.000 -0.092 0.000 0.930 330 F CB 0.868 39.814 39.000 -0.091 0.000 1.312 330 F HN 0.470 nan 8.300 nan 0.000 0.450 331 R N 1.852 122.356 120.500 0.007 0.000 2.626 331 R HA 0.716 5.056 4.340 0.001 0.000 0.274 331 R C -2.061 174.261 176.300 0.037 0.000 1.031 331 R CA -0.929 55.118 56.100 -0.089 0.000 0.898 331 R CB 1.952 32.171 30.300 -0.135 0.000 1.222 331 R HN 0.804 nan 8.270 nan 0.000 0.455 332 I N 3.180 123.724 120.570 -0.043 0.000 2.533 332 I HA 0.008 4.179 4.170 0.001 0.000 0.284 332 I C 1.048 177.064 176.117 -0.168 0.000 1.109 332 I CA 0.077 61.243 61.300 -0.225 0.000 1.412 332 I CB 1.069 38.743 38.000 -0.544 0.000 1.396 332 I HN 0.742 nan 8.210 nan 0.000 0.543 333 E N 4.456 124.584 120.200 -0.121 0.000 2.162 333 E HA 0.239 4.589 4.350 0.001 0.000 0.193 333 E C 0.801 177.460 176.600 0.097 0.000 0.953 333 E CA 0.179 56.584 56.400 0.008 0.000 0.849 333 E CB 0.680 30.385 29.700 0.009 0.000 0.810 333 E HN 0.822 nan 8.360 nan 0.000 0.470 334 G N 0.435 109.214 108.800 -0.035 0.000 2.576 334 G HA2 0.586 4.547 3.960 0.001 0.000 0.290 334 G HA3 0.586 4.547 3.960 0.001 0.000 0.290 334 G C -1.582 173.276 174.900 -0.071 0.000 1.442 334 G CA -0.729 44.419 45.100 0.081 0.000 0.792 334 G HN -0.018 nan 8.290 nan 0.000 0.491 335 I N 0.051 120.662 120.570 0.068 0.000 2.656 335 I HA 0.396 4.566 4.170 0.001 0.000 0.292 335 I C -0.863 175.303 176.117 0.082 0.000 1.144 335 I CA -0.832 60.474 61.300 0.010 0.000 1.038 335 I CB 2.808 40.842 38.000 0.055 0.000 1.244 335 I HN 0.277 nan 8.210 nan 0.000 0.420 336 K N 5.770 126.218 120.400 0.080 0.000 2.450 336 K HA 0.528 4.848 4.320 0.001 0.000 0.257 336 K C -1.016 175.634 176.600 0.084 0.000 0.953 336 K CA -0.885 55.442 56.287 0.067 0.000 0.844 336 K CB 2.427 34.945 32.500 0.030 0.000 1.103 336 K HN 0.391 nan 8.250 nan 0.000 0.429 337 K N 0.729 121.172 120.400 0.071 0.000 2.087 337 K HA 0.296 4.617 4.320 0.001 0.000 0.255 337 K C 0.972 177.579 176.600 0.011 0.000 0.988 337 K CA -0.228 56.091 56.287 0.053 0.000 0.915 337 K CB 1.223 33.759 32.500 0.061 0.000 1.043 337 K HN 0.702 nan 8.250 nan 0.000 0.457 338 A N 1.381 124.192 122.820 -0.015 0.000 2.067 338 A HA -0.139 4.182 4.320 0.001 0.000 0.219 338 A C 1.146 178.727 177.584 -0.006 0.000 1.158 338 A CA 1.809 53.837 52.037 -0.014 0.000 0.661 338 A CB -0.451 18.541 19.000 -0.014 0.000 0.801 338 A HN 0.854 nan 8.150 nan 0.000 0.452 339 D N -2.016 118.384 120.400 -0.000 0.000 2.324 339 D HA 0.282 4.922 4.640 0.001 0.000 0.235 339 D C 1.128 177.431 176.300 0.004 0.000 1.095 339 D CA 0.885 54.885 54.000 -0.000 0.000 0.871 339 D CB -0.519 40.283 40.800 0.003 0.000 0.906 339 D HN 0.649 nan 8.370 nan 0.000 0.522 340 G N -0.581 108.223 108.800 0.007 0.000 2.258 340 G HA2 -0.276 3.685 3.960 0.001 0.000 0.233 340 G HA3 -0.276 3.685 3.960 0.001 0.000 0.233 340 G C 0.492 175.400 174.900 0.014 0.000 1.006 340 G CA 0.163 45.268 45.100 0.008 0.000 0.620 340 G HN 0.442 nan 8.290 nan 0.000 0.511 341 S N 0.399 116.111 115.700 0.020 0.000 2.579 341 S HA 0.506 4.976 4.470 0.001 0.000 0.275 341 S C 0.601 175.223 174.600 0.036 0.000 1.345 341 S CA 0.469 58.685 58.200 0.026 0.000 1.031 341 S CB 1.270 64.489 63.200 0.032 0.000 0.892 341 S HN 1.711 nan 8.310 nan 0.000 0.529 342 C N 0.843 120.164 119.300 0.034 0.000 2.888 342 C HA 0.906 5.366 4.460 0.001 0.000 0.308 342 C C -0.453 174.562 174.990 0.040 0.000 1.213 342 C CA -0.799 58.247 59.018 0.047 0.000 1.461 342 C CB 1.016 28.778 27.740 0.038 0.000 1.934 342 C HN 0.701 nan 8.230 nan 0.000 0.474 343 S N 0.668 116.411 115.700 0.072 0.000 2.575 343 S HA 0.740 5.210 4.470 0.001 0.000 0.278 343 S C 0.214 174.866 174.600 0.086 0.000 1.139 343 S CA 0.349 58.560 58.200 0.018 0.000 0.954 343 S CB 1.503 64.688 63.200 -0.025 0.000 1.054 343 S HN 1.560 nan 8.310 nan 0.000 0.483 344 T N 0.008 114.543 114.554 -0.031 0.000 3.182 344 T HA 0.261 4.612 4.350 0.001 0.000 0.277 344 T C -0.061 174.545 174.700 -0.157 0.000 1.013 344 T CA -0.302 61.826 62.100 0.047 0.000 0.900 344 T CB -0.042 68.858 68.868 0.055 0.000 1.098 344 T HN 0.459 nan 8.240 nan 0.000 0.543 345 D N 1.042 121.101 120.400 -0.568 0.000 2.688 345 D HA 0.218 4.858 4.640 0.001 0.000 0.228 345 D C -0.640 175.128 176.300 -0.885 0.000 1.116 345 D CA -0.972 52.671 54.000 -0.595 0.000 1.023 345 D CB -0.774 39.733 40.800 -0.489 0.000 1.100 345 D HN 0.393 nan 8.370 nan 0.000 0.487 346 F N 0.067 119.986 119.950 -0.052 0.000 2.880 346 F HA 0.224 4.751 4.527 0.001 0.000 0.328 346 F C 1.775 177.528 175.800 -0.079 0.000 1.146 346 F CA -0.551 57.407 58.000 -0.071 0.000 1.135 346 F CB 0.441 39.387 39.000 -0.091 0.000 1.151 346 F HN 0.006 nan 8.300 nan 0.000 0.523 347 K N 0.018 120.433 120.400 0.025 0.000 2.283 347 K HA -0.028 4.292 4.320 0.001 0.000 0.202 347 K C 1.240 177.798 176.600 -0.069 0.000 1.048 347 K CA 1.687 57.963 56.287 -0.018 0.000 0.948 347 K CB -0.303 32.187 32.500 -0.017 0.000 0.742 347 K HN 0.311 nan 8.250 nan 0.000 0.458 348 T N -1.700 112.824 114.554 -0.050 0.000 3.228 348 T HA 0.113 4.464 4.350 0.001 0.000 0.278 348 T C 0.257 174.931 174.700 -0.044 0.000 1.014 348 T CA -0.516 61.540 62.100 -0.073 0.000 0.904 348 T CB 0.224 69.057 68.868 -0.057 0.000 1.110 348 T HN -0.231 nan 8.240 nan 0.000 0.541 349 T N 2.532 117.081 114.554 -0.008 0.000 2.723 349 T HA 0.421 4.771 4.350 0.001 0.000 0.297 349 T C 0.783 175.446 174.700 -0.061 0.000 0.925 349 T CA -0.486 61.621 62.100 0.011 0.000 1.030 349 T CB 1.479 70.407 68.868 0.100 0.000 0.905 349 T HN 0.469 nan 8.240 nan 0.000 0.502 350 R N 2.569 123.028 120.500 -0.069 0.000 2.622 350 R HA 0.168 4.508 4.340 0.001 0.000 0.180 350 R C 1.148 177.391 176.300 -0.095 0.000 0.813 350 R CA 0.086 56.119 56.100 -0.111 0.000 1.049 350 R CB 0.103 30.335 30.300 -0.114 0.000 1.438 350 R HN 0.598 nan 8.270 nan 0.000 0.636 351 S N 0.229 115.898 115.700 -0.052 0.000 2.584 351 S HA 0.092 4.562 4.470 0.001 0.000 0.270 351 S C 0.941 175.535 174.600 -0.011 0.000 1.346 351 S CA -0.503 57.678 58.200 -0.031 0.000 1.018 351 S CB 1.408 64.600 63.200 -0.013 0.000 0.899 351 S HN 0.390 nan 8.310 nan 0.000 0.542 352 R N 0.633 121.135 120.500 0.003 0.000 2.080 352 R HA -0.136 4.204 4.340 0.001 0.000 0.236 352 R C 2.248 178.580 176.300 0.052 0.000 1.137 352 R CA 2.081 58.203 56.100 0.037 0.000 0.943 352 R CB -0.577 29.743 30.300 0.033 0.000 0.846 352 R HN 0.901 nan 8.270 nan 0.000 0.431 353 E N 0.471 120.693 120.200 0.036 0.000 2.150 353 E HA -0.184 4.167 4.350 0.001 0.000 0.193 353 E C 1.921 178.550 176.600 0.049 0.000 0.985 353 E CA 1.358 57.782 56.400 0.041 0.000 0.814 353 E CB 0.100 29.817 29.700 0.029 0.000 0.752 353 E HN 0.335 nan 8.360 nan 0.000 0.466 354 Q N -0.557 119.267 119.800 0.040 0.000 2.096 354 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 354 Q C 2.235 178.275 176.000 0.067 0.000 0.982 354 Q CA 1.751 57.581 55.803 0.046 0.000 0.850 354 Q CB -0.059 28.696 28.738 0.028 0.000 0.901 354 Q HN 0.223 nan 8.270 nan 0.000 0.422 355 V N 1.122 121.085 119.914 0.082 0.000 2.358 355 V HA -0.256 3.865 4.120 0.001 0.000 0.246 355 V C 2.196 178.424 176.094 0.223 0.000 1.047 355 V CA 1.498 63.886 62.300 0.146 0.000 1.035 355 V CB -0.528 31.438 31.823 0.238 0.000 0.658 355 V HN 0.366 nan 8.190 nan 0.000 0.452 356 L N -0.115 121.213 121.223 0.175 0.000 2.013 356 L HA -0.249 4.091 4.340 0.001 0.000 0.212 356 L C 2.778 179.738 176.870 0.149 0.000 1.073 356 L CA 1.936 56.869 54.840 0.154 0.000 0.753 356 L CB -0.323 41.785 42.059 0.082 0.000 0.890 356 L HN 0.195 nan 8.230 nan 0.000 0.432 357 R N -1.082 119.482 120.500 0.106 0.000 2.096 357 R HA -0.137 4.203 4.340 0.001 0.000 0.235 357 R C 2.105 178.459 176.300 0.090 0.000 1.127 357 R CA 1.518 57.672 56.100 0.091 0.000 0.968 357 R CB -0.449 29.894 30.300 0.071 0.000 0.861 357 R HN 0.327 nan 8.270 nan 0.000 0.440 358 V N 0.396 120.342 119.914 0.054 0.000 2.295 358 V HA -0.250 3.871 4.120 0.001 0.000 0.246 358 V C 1.923 177.963 176.094 -0.089 0.000 1.049 358 V CA 1.811 64.079 62.300 -0.053 0.000 1.024 358 V CB -0.516 31.148 31.823 -0.264 0.000 0.648 358 V HN 0.163 nan 8.190 nan 0.000 0.447 359 F N 0.443 120.359 119.950 -0.057 0.000 2.186 359 F HA -0.137 4.390 4.527 0.000 0.000 0.299 359 F C 2.524 178.373 175.800 0.083 0.000 1.090 359 F CA 1.901 59.888 58.000 -0.022 0.000 1.307 359 F CB -0.396 38.538 39.000 -0.111 0.000 1.019 359 F HN 0.199 nan 8.300 nan 0.000 0.489 360 E N 0.508 120.847 120.200 0.233 0.000 2.097 360 E HA -0.331 4.020 4.350 0.001 0.000 0.196 360 E C 2.094 178.777 176.600 0.140 0.000 1.000 360 E CA 1.744 58.235 56.400 0.152 0.000 0.804 360 E CB -0.125 29.639 29.700 0.106 0.000 0.740 360 E HN 0.463 nan 8.360 nan 0.000 0.454 361 E N -0.276 120.008 120.200 0.140 0.000 2.072 361 E HA -0.182 4.168 4.350 0.001 0.000 0.191 361 E C 1.775 178.488 176.600 0.188 0.000 0.985 361 E CA 1.128 57.609 56.400 0.135 0.000 0.801 361 E CB -0.472 29.303 29.700 0.124 0.000 0.750 361 E HN 0.373 nan 8.360 nan 0.000 0.452 362 F N -0.079 119.895 119.950 0.041 0.000 2.216 362 F HA -0.106 4.422 4.527 0.001 0.000 0.300 362 F C 1.770 177.695 175.800 0.207 0.000 1.085 362 F CA 1.120 59.174 58.000 0.090 0.000 1.326 362 F CB -0.109 38.876 39.000 -0.026 0.000 1.027 362 F HN -0.012 nan 8.300 nan 0.000 0.497 363 V N -0.234 119.721 119.914 0.068 0.000 2.992 363 V HA -0.032 4.089 4.120 0.001 0.000 0.250 363 V C 0.620 176.677 176.094 -0.061 0.000 1.090 363 V CA 0.729 62.955 62.300 -0.124 0.000 1.101 363 V CB -0.246 31.597 31.823 0.033 0.000 0.743 363 V HN 0.354 nan 8.190 nan 0.000 0.468 364 Q N -0.474 119.339 119.800 0.022 0.000 2.463 364 Q HA -0.241 4.099 4.340 0.001 0.000 0.299 364 Q C 1.152 177.168 176.000 0.025 0.000 1.353 364 Q CA 1.003 56.827 55.803 0.034 0.000 0.828 364 Q CB -2.102 26.661 28.738 0.042 0.000 1.157 364 Q HN 1.077 nan 8.270 nan 0.000 0.436 365 G N 0.320 109.132 108.800 0.021 0.000 2.175 365 G HA2 -0.330 3.630 3.960 0.001 0.000 0.265 365 G HA3 -0.330 3.630 3.960 0.001 0.000 0.265 365 G C -0.102 174.799 174.900 0.002 0.000 0.979 365 G CA 0.385 45.493 45.100 0.014 0.000 0.663 365 G HN 0.484 nan 8.290 nan 0.000 0.533 366 D N 0.853 121.247 120.400 -0.010 0.000 2.416 366 D HA 0.240 4.881 4.640 0.001 0.000 0.240 366 D C 1.589 177.856 176.300 -0.054 0.000 1.250 366 D CA -0.042 53.949 54.000 -0.015 0.000 0.967 366 D CB 0.055 40.855 40.800 -0.000 0.000 1.059 366 D HN 0.597 nan 8.370 nan 0.000 0.512 367 E N 2.114 122.280 120.200 -0.056 0.000 2.118 367 E HA -0.231 4.120 4.350 0.001 0.000 0.195 367 E C 1.416 177.966 176.600 -0.084 0.000 0.992 367 E CA 0.835 57.199 56.400 -0.060 0.000 0.804 367 E CB 0.269 29.935 29.700 -0.056 0.000 0.741 367 E HN 0.603 nan 8.360 nan 0.000 0.458 368 E N 0.609 120.736 120.200 -0.121 0.000 2.072 368 E HA -0.152 4.199 4.350 0.001 0.000 0.191 368 E C 2.102 178.630 176.600 -0.121 0.000 0.985 368 E CA 0.871 57.191 56.400 -0.133 0.000 0.801 368 E CB 0.199 29.768 29.700 -0.219 0.000 0.750 368 E HN 0.019 nan 8.360 nan 0.000 0.452 369 V N 1.220 121.050 119.914 -0.139 0.000 2.295 369 V HA -0.246 3.874 4.120 0.001 0.000 0.246 369 V C 2.387 178.299 176.094 -0.303 0.000 1.049 369 V CA 1.523 63.652 62.300 -0.286 0.000 1.024 369 V CB -0.514 31.057 31.823 -0.419 0.000 0.648 369 V HN 0.370 nan 8.190 nan 0.000 0.447 370 L N 0.299 121.446 121.223 -0.127 0.000 2.046 370 L HA -0.139 4.201 4.340 0.001 0.000 0.208 370 L C 2.530 179.416 176.870 0.026 0.000 1.077 370 L CA 2.034 56.888 54.840 0.024 0.000 0.747 370 L CB -1.035 41.034 42.059 0.017 0.000 0.896 370 L HN 0.238 nan 8.230 nan 0.000 0.432 371 R N -0.681 119.802 120.500 -0.027 0.000 2.096 371 R HA -0.197 4.143 4.340 0.001 0.000 0.240 371 R C 2.441 178.732 176.300 -0.014 0.000 1.139 371 R CA 1.926 58.012 56.100 -0.023 0.000 0.952 371 R CB -0.150 30.124 30.300 -0.043 0.000 0.854 371 R HN 0.346 nan 8.270 nan 0.000 0.436 372 R N -1.079 119.393 120.500 -0.048 0.000 2.075 372 R HA -0.143 4.197 4.340 0.001 0.000 0.232 372 R C 2.277 178.602 176.300 0.040 0.000 1.126 372 R CA 1.637 57.709 56.100 -0.046 0.000 0.963 372 R CB -0.429 29.809 30.300 -0.103 0.000 0.858 372 R HN 0.267 nan 8.270 nan 0.000 0.435 373 Y N 1.096 121.416 120.300 0.033 0.000 2.128 373 Y HA -0.211 4.340 4.550 0.001 0.000 0.284 373 Y C 2.216 178.122 175.900 0.010 0.000 1.154 373 Y CA 0.980 59.120 58.100 0.066 0.000 1.149 373 Y CB -0.738 37.839 38.460 0.194 0.000 0.976 373 Y HN 0.008 nan 8.280 nan 0.000 0.505 374 L N -0.283 121.038 121.223 0.162 0.000 2.083 374 L HA -0.269 4.071 4.340 0.001 0.000 0.209 374 L C 2.110 178.988 176.870 0.013 0.000 1.083 374 L CA 1.312 56.182 54.840 0.052 0.000 0.752 374 L CB -0.485 41.584 42.059 0.017 0.000 0.899 374 L HN 0.214 nan 8.230 nan 0.000 0.433 375 N N -0.312 118.394 118.700 0.011 0.000 2.188 375 N HA -0.186 4.554 4.740 0.001 0.000 0.184 375 N C 1.932 177.420 175.510 -0.036 0.000 1.018 375 N CA 0.906 53.946 53.050 -0.018 0.000 0.858 375 N CB -0.223 38.250 38.487 -0.023 0.000 0.989 375 N HN 0.149 nan 8.380 nan 0.000 0.426 376 R N 1.201 121.680 120.500 -0.035 0.000 2.075 376 R HA 0.127 4.467 4.340 0.001 0.000 0.232 376 R C 2.068 178.300 176.300 -0.114 0.000 1.126 376 R CA 0.920 56.965 56.100 -0.092 0.000 0.963 376 R CB -0.713 29.516 30.300 -0.118 0.000 0.858 376 R HN 0.194 nan 8.270 nan 0.000 0.435 377 L N 0.337 121.507 121.223 -0.087 0.000 2.046 377 L HA -0.181 4.159 4.340 0.001 0.000 0.208 377 L C 2.511 179.333 176.870 -0.081 0.000 1.077 377 L CA 1.263 56.041 54.840 -0.104 0.000 0.747 377 L CB -0.568 41.445 42.059 -0.076 0.000 0.896 377 L HN 0.297 nan 8.230 nan 0.000 0.432 378 Q N -0.166 119.598 119.800 -0.059 0.000 2.061 378 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 378 Q C 2.162 178.129 176.000 -0.055 0.000 0.984 378 Q CA 1.584 57.359 55.803 -0.048 0.000 0.846 378 Q CB -0.396 28.320 28.738 -0.037 0.000 0.902 378 Q HN 0.514 nan 8.270 nan 0.000 0.421 379 Q N 0.756 120.518 119.800 -0.064 0.000 2.096 379 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 379 Q C 2.131 178.078 176.000 -0.088 0.000 0.982 379 Q CA 1.085 56.846 55.803 -0.071 0.000 0.850 379 Q CB -0.222 28.471 28.738 -0.075 0.000 0.901 379 Q HN 0.426 nan 8.270 nan 0.000 0.422 380 I N 0.402 120.904 120.570 -0.113 0.000 2.208 380 I HA -0.313 3.857 4.170 0.001 0.000 0.245 380 I C 2.847 178.889 176.117 -0.126 0.000 1.097 380 I CA 1.516 62.737 61.300 -0.132 0.000 1.363 380 I CB -0.345 37.563 38.000 -0.152 0.000 1.051 380 I HN 0.215 nan 8.210 nan 0.000 0.413 381 R N 1.042 121.486 120.500 -0.092 0.000 2.073 381 R HA -0.200 4.141 4.340 0.001 0.000 0.234 381 R C 1.915 178.178 176.300 -0.062 0.000 1.134 381 R CA 2.069 58.126 56.100 -0.071 0.000 0.952 381 R CB -0.194 30.085 30.300 -0.034 0.000 0.850 381 R HN 0.282 nan 8.270 nan 0.000 0.433 382 D N -0.368 120.002 120.400 -0.050 0.000 2.123 382 D HA -0.143 4.497 4.640 0.001 0.000 0.196 382 D C 1.774 178.050 176.300 -0.041 0.000 0.992 382 D CA 1.926 55.906 54.000 -0.033 0.000 0.833 382 D CB -0.459 40.324 40.800 -0.029 0.000 0.954 382 D HN 0.321 nan 8.370 nan 0.000 0.455 383 T N 1.170 115.683 114.554 -0.070 0.000 2.737 383 T HA -0.050 4.301 4.350 0.001 0.000 0.265 383 T C 2.286 176.927 174.700 -0.098 0.000 1.038 383 T CA 0.441 62.496 62.100 -0.076 0.000 1.144 383 T CB -0.315 68.496 68.868 -0.094 0.000 0.866 383 T HN 0.112 nan 8.240 nan 0.000 0.434 384 L N 0.750 121.855 121.223 -0.196 0.000 2.042 384 L HA -0.145 4.195 4.340 0.001 0.000 0.210 384 L C 2.675 179.521 176.870 -0.039 0.000 1.076 384 L CA 1.513 56.146 54.840 -0.345 0.000 0.749 384 L CB -0.541 41.089 42.059 -0.715 0.000 0.893 384 L HN 0.320 nan 8.230 nan 0.000 0.432 385 E N -0.701 119.506 120.200 0.012 0.000 2.338 385 E HA -0.157 4.194 4.350 0.001 0.000 0.197 385 E C 1.857 178.519 176.600 0.105 0.000 1.007 385 E CA 1.230 57.694 56.400 0.107 0.000 0.849 385 E CB 0.181 29.923 29.700 0.070 0.000 0.774 385 E HN 0.533 nan 8.360 nan 0.000 0.506 386 V N -2.711 117.245 119.914 0.070 0.000 3.661 386 V HA 0.160 4.280 4.120 0.001 0.000 0.271 386 V C 0.822 176.968 176.094 0.086 0.000 1.315 386 V CA -0.321 62.020 62.300 0.067 0.000 1.072 386 V CB 0.831 32.676 31.823 0.037 0.000 0.830 386 V HN -0.001 nan 8.190 nan 0.000 0.443 387 S N 1.444 117.209 115.700 0.109 0.000 2.525 387 S HA 0.077 4.547 4.470 0.001 0.000 0.285 387 S C 1.185 175.900 174.600 0.191 0.000 1.283 387 S CA -0.102 58.182 58.200 0.139 0.000 1.072 387 S CB 0.556 63.849 63.200 0.154 0.000 0.867 387 S HN 0.564 nan 8.310 nan 0.000 0.492 388 E N 4.125 124.420 120.200 0.159 0.000 2.106 388 E HA -0.108 4.242 4.350 0.001 0.000 0.192 388 E C 1.381 178.104 176.600 0.205 0.000 0.984 388 E CA 0.978 57.467 56.400 0.149 0.000 0.806 388 E CB -0.370 29.398 29.700 0.114 0.000 0.750 388 E HN 0.892 nan 8.360 nan 0.000 0.458 389 F N 0.822 120.843 119.950 0.118 0.000 2.069 389 F HA -0.245 4.283 4.527 0.001 0.000 0.298 389 F C 2.208 178.189 175.800 0.301 0.000 1.113 389 F CA 1.330 59.428 58.000 0.164 0.000 1.214 389 F CB -0.376 38.596 39.000 -0.047 0.000 0.978 389 F HN -0.010 nan 8.300 nan 0.000 0.474 390 F N 2.307 122.376 119.950 0.199 0.000 2.171 390 F HA -0.147 4.380 4.527 0.001 0.000 0.300 390 F C 2.691 178.583 175.800 0.152 0.000 1.090 390 F CA 1.964 60.021 58.000 0.095 0.000 1.293 390 F CB -0.664 38.335 39.000 -0.001 0.000 1.013 390 F HN 0.069 nan 8.300 nan 0.000 0.486 391 R N 1.114 121.684 120.500 0.117 0.000 2.189 391 R HA -0.097 4.243 4.340 0.001 0.000 0.218 391 R C 1.510 177.753 176.300 -0.095 0.000 1.074 391 R CA 1.523 57.630 56.100 0.013 0.000 0.991 391 R CB -0.695 29.642 30.300 0.063 0.000 0.883 391 R HN 0.424 nan 8.270 nan 0.000 0.457 392 R N -0.396 120.035 120.500 -0.116 0.000 2.509 392 R HA 0.285 4.625 4.340 0.001 0.000 0.300 392 R C -0.785 175.191 176.300 -0.541 0.000 0.985 392 R CA -0.388 55.555 56.100 -0.263 0.000 1.092 392 R CB 0.072 30.239 30.300 -0.222 0.000 1.237 392 R HN 0.227 nan 8.270 nan 0.000 0.546 393 H N 0.237 119.104 119.070 -0.339 0.000 2.768 393 H HA 0.267 4.823 4.556 0.001 0.000 0.371 393 H C -1.393 173.843 175.328 -0.153 0.000 1.151 393 H CA -0.858 54.998 56.048 -0.321 0.000 1.165 393 H CB 2.048 31.413 29.762 -0.663 0.000 1.722 393 H HN 0.122 nan 8.280 nan 0.000 0.543 394 E N 2.287 122.509 120.200 0.037 0.000 2.146 394 E HA 0.342 4.693 4.350 0.001 0.000 0.282 394 E C -1.112 175.586 176.600 0.163 0.000 0.989 394 E CA -0.592 55.849 56.400 0.068 0.000 0.799 394 E CB 0.715 30.424 29.700 0.015 0.000 1.088 394 E HN 0.315 nan 8.360 nan 0.000 0.397 395 V N 7.322 127.371 119.914 0.224 0.000 2.275 395 V HA 0.303 4.423 4.120 0.001 0.000 0.272 395 V C -0.272 175.979 176.094 0.261 0.000 1.028 395 V CA -0.597 61.885 62.300 0.303 0.000 0.810 395 V CB 0.481 32.526 31.823 0.370 0.000 1.043 395 V HN 0.633 nan 8.190 nan 0.000 0.453 396 I N 3.073 123.742 120.570 0.165 0.000 2.509 396 I HA 0.596 4.766 4.170 0.001 0.000 0.293 396 I C 1.118 177.274 176.117 0.064 0.000 1.020 396 I CA -0.040 61.301 61.300 0.067 0.000 1.088 396 I CB 1.330 39.314 38.000 -0.027 0.000 1.267 396 I HN 0.730 nan 8.210 nan 0.000 0.430 397 G N 4.407 113.228 108.800 0.035 0.000 2.159 397 G HA2 -0.245 3.715 3.960 0.001 0.000 0.256 397 G HA3 -0.245 3.715 3.960 0.001 0.000 0.256 397 G C 0.305 175.207 174.900 0.004 0.000 0.977 397 G CA 0.476 45.589 45.100 0.021 0.000 0.652 397 G HN 0.851 nan 8.290 nan 0.000 0.531 398 S N -0.839 114.874 115.700 0.022 0.000 2.652 398 S HA 0.833 5.303 4.470 0.001 0.000 0.270 398 S C 0.174 174.767 174.600 -0.011 0.000 1.243 398 S CA 0.506 58.673 58.200 -0.056 0.000 0.999 398 S CB 2.240 65.420 63.200 -0.034 0.000 0.973 398 S HN 0.772 nan 8.310 nan 0.000 0.544 399 S N 0.409 116.078 115.700 -0.051 0.000 2.599 399 S HA 0.593 5.063 4.470 0.001 0.000 0.294 399 S C -0.894 173.713 174.600 0.012 0.000 1.094 399 S CA -0.804 57.391 58.200 -0.009 0.000 0.931 399 S CB 0.944 64.139 63.200 -0.008 0.000 1.093 399 S HN 0.678 nan 8.310 nan 0.000 0.488 400 L N 2.278 123.511 121.223 0.016 0.000 2.295 400 L HA 0.566 4.906 4.340 0.001 0.000 0.285 400 L C -1.034 175.831 176.870 -0.008 0.000 1.035 400 L CA -0.706 54.107 54.840 -0.044 0.000 0.806 400 L CB 1.247 43.217 42.059 -0.149 0.000 1.214 400 L HN 0.411 nan 8.230 nan 0.000 0.426 401 L N 4.025 125.236 121.223 -0.020 0.000 2.294 401 L HA 0.491 4.832 4.340 0.001 0.000 0.283 401 L C -1.036 175.878 176.870 0.074 0.000 1.015 401 L CA 0.198 55.091 54.840 0.088 0.000 0.831 401 L CB 0.765 42.895 42.059 0.118 0.000 1.217 401 L HN 0.216 nan 8.230 nan 0.000 0.420 402 F N 4.775 124.747 119.950 0.037 0.000 2.410 402 F HA 0.609 5.137 4.527 0.001 0.000 0.349 402 F C 0.000 175.991 175.800 0.317 0.000 1.117 402 F CA -0.641 57.411 58.000 0.087 0.000 1.104 402 F CB 1.514 40.409 39.000 -0.176 0.000 1.122 402 F HN 0.097 nan 8.300 nan 0.000 0.483 403 V N 3.100 123.351 119.914 0.561 0.000 2.577 403 V HA 0.495 4.615 4.120 0.001 0.000 0.303 403 V C -0.783 175.370 176.094 0.099 0.000 1.042 403 V CA -0.800 61.575 62.300 0.125 0.000 0.872 403 V CB 1.693 33.313 31.823 -0.339 0.000 0.998 403 V HN 0.915 nan 8.190 nan 0.000 0.423 404 H N 1.538 120.569 119.070 -0.065 0.000 2.990 404 H HA 0.952 5.509 4.556 0.001 0.000 0.343 404 H C -1.397 173.943 175.328 0.020 0.000 1.270 404 H CA -0.837 55.215 56.048 0.007 0.000 1.118 404 H CB 2.204 31.925 29.762 -0.067 0.000 1.861 404 H HN 0.612 nan 8.280 nan 0.000 0.544 405 D N -1.670 118.857 120.400 0.211 0.000 2.744 405 D HA 0.052 4.692 4.640 0.001 0.000 0.304 405 D C 0.769 177.082 176.300 0.022 0.000 1.179 405 D CA -0.641 53.404 54.000 0.077 0.000 1.024 405 D CB 0.059 40.925 40.800 0.110 0.000 1.453 405 D HN 0.886 nan 8.370 nan 0.000 0.529 406 H N -1.222 117.826 119.070 -0.036 0.000 2.546 406 H HA 0.071 4.628 4.556 0.001 0.000 0.277 406 H C 0.499 175.604 175.328 -0.371 0.000 1.004 406 H CA 0.497 56.463 56.048 -0.138 0.000 1.231 406 H CB -0.555 29.154 29.762 -0.090 0.000 1.382 406 H HN 0.279 nan 8.280 nan 0.000 0.580 407 C N 1.490 120.382 119.300 -0.681 0.000 2.578 407 C HA 0.127 4.587 4.460 0.001 0.000 0.285 407 C C 0.338 175.111 174.990 -0.361 0.000 1.297 407 C CA 0.274 58.962 59.018 -0.551 0.000 1.690 407 C CB -2.249 25.259 27.740 -0.386 0.000 1.773 407 C HN 0.825 nan 8.230 nan 0.000 0.594 408 H N -1.635 117.417 119.070 -0.029 0.000 3.395 408 H HA -0.164 4.392 4.556 0.001 0.000 0.222 408 H C 0.522 175.840 175.328 -0.016 0.000 1.099 408 H CA 0.569 56.605 56.048 -0.021 0.000 1.182 408 H CB -1.364 28.374 29.762 -0.040 0.000 1.188 408 H HN 0.578 nan 8.280 nan 0.000 0.317 409 R N 1.155 121.706 120.500 0.085 0.000 2.537 409 R HA 0.578 4.918 4.340 0.001 0.000 0.280 409 R C 0.065 176.558 176.300 0.322 0.000 1.058 409 R CA 0.703 56.863 56.100 0.101 0.000 1.057 409 R CB 0.871 31.129 30.300 -0.069 0.000 0.973 409 R HN 0.315 nan 8.270 nan 0.000 0.438 410 A N 1.488 124.458 122.820 0.250 0.000 2.488 410 A HA 0.723 5.044 4.320 0.001 0.000 0.298 410 A C -0.666 177.094 177.584 0.294 0.000 1.044 410 A CA -0.444 51.712 52.037 0.199 0.000 0.693 410 A CB 2.229 21.009 19.000 -0.367 0.000 1.272 410 A HN 0.768 nan 8.150 nan 0.000 0.402 411 G N -0.459 108.621 108.800 0.465 0.000 2.694 411 G HA2 0.715 4.675 3.960 0.001 0.000 0.290 411 G HA3 0.715 4.675 3.960 0.001 0.000 0.290 411 G C -1.610 173.241 174.900 -0.082 0.000 1.386 411 G CA -0.641 44.475 45.100 0.027 0.000 0.872 411 G HN 1.392 nan 8.290 nan 0.000 0.475 412 V N -0.011 119.475 119.914 -0.713 0.000 2.777 412 V HA 0.651 4.771 4.120 0.001 0.000 0.306 412 V C -1.196 174.479 176.094 -0.698 0.000 1.112 412 V CA -0.781 61.188 62.300 -0.551 0.000 0.917 412 V CB 1.965 33.383 31.823 -0.675 0.000 1.018 412 V HN 0.779 nan 8.190 nan 0.000 0.426 413 W N 2.941 124.166 121.300 -0.124 0.000 2.950 413 W HA 0.672 5.332 4.660 0.001 0.000 0.340 413 W C -1.226 175.260 176.519 -0.055 0.000 1.139 413 W CA -0.926 56.385 57.345 -0.056 0.000 1.188 413 W CB 2.220 31.682 29.460 0.003 0.000 1.426 413 W HN 0.368 nan 8.180 nan 0.000 0.531 414 L N 3.351 124.716 121.223 0.237 0.000 2.331 414 L HA 0.353 4.693 4.340 0.001 0.000 0.278 414 L C 0.432 177.421 176.870 0.198 0.000 1.106 414 L CA 0.034 55.000 54.840 0.210 0.000 0.824 414 L CB 0.238 42.489 42.059 0.319 0.000 1.142 414 L HN 0.211 nan 8.230 nan 0.000 0.443 415 I N -1.353 119.177 120.570 -0.068 0.000 3.145 415 I HA 0.690 4.861 4.170 0.001 0.000 0.313 415 I C -1.030 174.690 176.117 -0.663 0.000 1.122 415 I CA -1.016 60.136 61.300 -0.247 0.000 0.987 415 I CB 2.201 40.175 38.000 -0.042 0.000 1.236 415 I HN 0.481 nan 8.210 nan 0.000 0.453 416 D N 2.281 122.322 120.400 -0.599 0.000 4.248 416 D HA -0.185 4.455 4.640 0.001 0.000 0.248 416 D C -1.174 174.772 176.300 -0.591 0.000 1.056 416 D CA 0.649 54.405 54.000 -0.408 0.000 1.191 416 D CB -0.777 39.921 40.800 -0.171 0.000 0.870 416 D HN 0.574 nan 8.370 nan 0.000 0.410 417 F N 0.642 120.621 119.950 0.048 0.000 2.772 417 F HA 0.414 4.942 4.527 0.001 0.000 0.302 417 F C 2.121 177.961 175.800 0.067 0.000 1.136 417 F CA 0.009 58.048 58.000 0.065 0.000 1.322 417 F CB 0.778 39.792 39.000 0.024 0.000 0.967 417 F HN 0.333 nan 8.300 nan 0.000 0.513 418 G N 0.097 108.963 108.800 0.109 0.000 2.534 418 G HA2 -0.126 3.834 3.960 0.001 0.000 0.217 418 G HA3 -0.126 3.834 3.960 0.001 0.000 0.217 418 G C 1.374 176.329 174.900 0.092 0.000 1.128 418 G CA 0.312 45.461 45.100 0.083 0.000 0.784 418 G HN 0.279 nan 8.290 nan 0.000 0.542 419 K N 0.193 120.657 120.400 0.108 0.000 2.564 419 K HA 0.168 4.489 4.320 0.001 0.000 0.205 419 K C -0.419 176.269 176.600 0.145 0.000 1.053 419 K CA -0.095 56.253 56.287 0.101 0.000 1.072 419 K CB 1.139 33.679 32.500 0.067 0.000 0.822 419 K HN 0.000 nan 8.250 nan 0.000 0.497 420 T N 1.933 116.624 114.554 0.229 0.000 2.767 420 T HA 0.245 4.595 4.350 0.001 0.000 0.288 420 T C -0.019 174.859 174.700 0.295 0.000 0.963 420 T CA -0.251 62.031 62.100 0.304 0.000 1.019 420 T CB 1.281 70.439 68.868 0.482 0.000 0.923 420 T HN 0.259 nan 8.240 nan 0.000 0.468 421 T N 1.654 116.354 114.554 0.243 0.000 2.900 421 T HA 0.693 5.043 4.350 0.001 0.000 0.303 421 T C -3.228 171.539 174.700 0.111 0.000 1.142 421 T CA -2.359 59.849 62.100 0.180 0.000 1.007 421 T CB 2.000 70.899 68.868 0.053 0.000 1.156 421 T HN 0.167 nan 8.240 nan 0.000 0.490 422 P HA 0.459 nan 4.420 nan 0.000 0.278 422 P C -0.591 176.548 177.300 -0.269 0.000 1.238 422 P CA -0.695 62.171 63.100 -0.389 0.000 0.794 422 P CB 0.556 32.094 31.700 -0.270 0.000 0.955 423 L N 3.525 124.554 121.223 -0.324 0.000 2.399 423 L HA 0.435 4.775 4.340 0.001 0.000 0.266 423 L C -1.798 174.979 176.870 -0.155 0.000 1.114 423 L CA -2.197 52.527 54.840 -0.194 0.000 0.804 423 L CB -0.477 41.470 42.059 -0.186 0.000 1.146 423 L HN 0.239 nan 8.230 nan 0.000 0.451 424 P HA -0.064 nan 4.420 nan 0.000 0.267 424 P C -0.830 176.425 177.300 -0.075 0.000 1.201 424 P CA -0.210 62.844 63.100 -0.077 0.000 0.775 424 P CB 0.265 31.931 31.700 -0.056 0.000 0.854 425 D N 1.167 121.533 120.400 -0.056 0.000 2.658 425 D HA 0.130 4.771 4.640 0.001 0.000 0.230 425 D C 1.282 177.554 176.300 -0.046 0.000 1.118 425 D CA 1.988 55.960 54.000 -0.046 0.000 0.848 425 D CB -0.336 40.446 40.800 -0.030 0.000 1.160 425 D HN 0.678 nan 8.370 nan 0.000 0.497 426 G N 2.878 111.650 108.800 -0.046 0.000 2.321 426 G HA2 -0.334 3.626 3.960 0.001 0.000 0.287 426 G HA3 -0.334 3.626 3.960 0.001 0.000 0.287 426 G C 0.122 174.992 174.900 -0.051 0.000 1.018 426 G CA 0.501 45.576 45.100 -0.042 0.000 0.855 426 G HN 0.611 nan 8.290 nan 0.000 0.507 427 Q N -0.834 118.925 119.800 -0.069 0.000 2.266 427 Q HA 0.774 5.115 4.340 0.001 0.000 0.261 427 Q C 0.715 176.654 176.000 -0.102 0.000 0.985 427 Q CA -0.678 55.078 55.803 -0.078 0.000 0.873 427 Q CB 1.895 30.586 28.738 -0.080 0.000 1.306 427 Q HN 0.706 nan 8.270 nan 0.000 0.447 428 I N -1.793 118.715 120.570 -0.104 0.000 3.145 428 I HA 0.628 4.798 4.170 0.001 0.000 0.313 428 I C -1.452 174.558 176.117 -0.178 0.000 1.122 428 I CA -1.310 59.910 61.300 -0.133 0.000 0.987 428 I CB 1.676 39.623 38.000 -0.090 0.000 1.236 428 I HN 0.434 nan 8.210 nan 0.000 0.453 429 L N 1.425 122.477 121.223 -0.285 0.000 2.333 429 L HA 0.437 4.778 4.340 0.001 0.000 0.269 429 L C -0.099 176.534 176.870 -0.395 0.000 1.010 429 L CA -0.523 54.061 54.840 -0.428 0.000 0.818 429 L CB 1.971 43.556 42.059 -0.790 0.000 1.306 429 L HN 0.818 nan 8.230 nan 0.000 0.430 430 D N -1.665 118.579 120.400 -0.260 0.000 2.366 430 D HA -0.072 4.568 4.640 0.001 0.000 0.205 430 D C 0.808 177.151 176.300 0.071 0.000 1.022 430 D CA 0.224 54.187 54.000 -0.063 0.000 0.868 430 D CB 0.139 40.939 40.800 0.001 0.000 0.953 430 D HN 0.588 nan 8.370 nan 0.000 0.514 431 H N -0.707 118.365 119.070 0.005 0.000 3.395 431 H HA -0.146 4.410 4.556 0.001 0.000 0.222 431 H C 0.872 176.290 175.328 0.150 0.000 1.099 431 H CA 1.347 57.438 56.048 0.073 0.000 1.182 431 H CB -1.127 28.687 29.762 0.086 0.000 1.188 431 H HN 0.388 nan 8.280 nan 0.000 0.317 432 R N 0.599 121.216 120.500 0.195 0.000 2.257 432 R HA 0.100 4.440 4.340 0.001 0.000 0.195 432 R C 1.188 177.554 176.300 0.110 0.000 0.921 432 R CA 0.248 56.441 56.100 0.155 0.000 1.069 432 R CB 0.725 31.104 30.300 0.132 0.000 1.115 432 R HN 0.277 nan 8.270 nan 0.000 0.571 433 R N 2.302 122.850 120.500 0.080 0.000 2.679 433 R HA 0.263 4.603 4.340 0.001 0.000 0.269 433 R C -2.514 173.834 176.300 0.080 0.000 1.076 433 R CA -1.647 54.489 56.100 0.060 0.000 1.160 433 R CB -0.567 29.751 30.300 0.030 0.000 1.054 433 R HN -0.262 nan 8.270 nan 0.000 0.507 434 P HA -0.136 nan 4.420 nan 0.000 0.266 434 P C -1.226 176.146 177.300 0.121 0.000 1.193 434 P CA -0.030 63.124 63.100 0.090 0.000 0.770 434 P CB 0.273 31.996 31.700 0.040 0.000 0.836 435 W N 3.800 125.100 121.300 -0.000 0.000 2.238 435 W HA 0.254 4.914 4.660 0.001 0.000 0.321 435 W C -0.592 175.928 176.519 0.000 0.000 1.293 435 W CA 0.083 57.423 57.345 -0.009 0.000 1.204 435 W CB 0.556 30.005 29.460 -0.018 0.000 1.167 435 W HN 0.273 nan 8.180 nan 0.000 0.553 436 E N 4.929 124.592 120.200 -0.895 0.000 2.281 436 E HA 0.019 4.369 4.350 0.001 0.000 0.266 436 E C -1.131 174.894 176.600 -0.957 0.000 0.893 436 E CA -0.914 54.941 56.400 -0.907 0.000 0.798 436 E CB 1.648 31.112 29.700 -0.393 0.000 1.245 436 E HN 0.620 nan 8.360 nan 0.000 0.410 437 E N 0.780 120.324 120.200 -1.094 0.000 2.820 437 E HA 0.022 4.372 4.350 0.001 0.000 0.251 437 E C 0.777 177.304 176.600 -0.122 0.000 0.944 437 E CA 1.465 57.642 56.400 -0.372 0.000 0.955 437 E CB 0.077 29.692 29.700 -0.141 0.000 0.904 437 E HN 0.833 nan 8.360 nan 0.000 0.513 438 G N 4.223 113.055 108.800 0.053 0.000 2.391 438 G HA2 -0.291 3.670 3.960 0.001 0.000 0.204 438 G HA3 -0.291 3.670 3.960 0.001 0.000 0.204 438 G C 0.761 175.680 174.900 0.032 0.000 1.012 438 G CA 0.306 45.424 45.100 0.030 0.000 0.651 438 G HN 0.656 nan 8.290 nan 0.000 0.494 439 N N 0.912 119.622 118.700 0.017 0.000 2.422 439 N HA 0.121 4.861 4.740 0.001 0.000 0.181 439 N C 1.249 176.807 175.510 0.080 0.000 1.080 439 N CA 0.950 54.012 53.050 0.021 0.000 0.893 439 N CB -0.332 38.140 38.487 -0.025 0.000 0.973 439 N HN 0.665 nan 8.380 nan 0.000 0.456 440 R N -0.916 119.713 120.500 0.214 0.000 4.000 440 R HA -0.127 4.213 4.340 0.001 0.000 0.362 440 R C -0.892 175.478 176.300 0.115 0.000 1.183 440 R CA 0.928 57.133 56.100 0.174 0.000 1.011 440 R CB -1.619 28.711 30.300 0.051 0.000 1.501 440 R HN 0.379 nan 8.270 nan 0.000 0.553 441 E N 1.072 121.393 120.200 0.201 0.000 2.383 441 E HA -0.008 4.342 4.350 0.001 0.000 0.264 441 E C 0.776 177.455 176.600 0.132 0.000 1.050 441 E CA 0.603 57.068 56.400 0.108 0.000 0.896 441 E CB 0.629 30.399 29.700 0.117 0.000 0.982 441 E HN 0.258 nan 8.360 nan 0.000 0.424 442 D N -0.383 120.081 120.400 0.106 0.000 2.500 442 D HA 0.132 4.772 4.640 0.001 0.000 0.218 442 D C 1.120 177.510 176.300 0.150 0.000 1.140 442 D CA 0.267 54.323 54.000 0.093 0.000 0.830 442 D CB 0.241 41.139 40.800 0.164 0.000 1.055 442 D HN 0.595 nan 8.370 nan 0.000 0.512 443 G N 0.514 109.432 108.800 0.197 0.000 2.212 443 G HA2 -0.490 3.471 3.960 0.001 0.000 0.267 443 G HA3 -0.490 3.471 3.960 0.001 0.000 0.267 443 G C 0.692 175.740 174.900 0.247 0.000 1.002 443 G CA 0.846 46.063 45.100 0.196 0.000 0.729 443 G HN 0.439 nan 8.290 nan 0.000 0.517 444 Y N 0.110 120.551 120.300 0.234 0.000 2.069 444 Y HA -0.187 4.363 4.550 0.001 0.000 0.278 444 Y C 2.717 178.740 175.900 0.206 0.000 1.175 444 Y CA 2.467 60.708 58.100 0.235 0.000 1.134 444 Y CB -0.176 38.476 38.460 0.320 0.000 0.965 444 Y HN 0.331 nan 8.280 nan 0.000 0.498 445 L N -0.888 120.647 121.223 0.521 0.000 2.240 445 L HA -0.149 4.191 4.340 0.001 0.000 0.211 445 L C 2.307 179.303 176.870 0.210 0.000 1.106 445 L CA 0.540 55.599 54.840 0.365 0.000 0.793 445 L CB -0.467 41.806 42.059 0.357 0.000 0.927 445 L HN 0.337 nan 8.230 nan 0.000 0.446 446 L N 0.252 121.590 121.223 0.192 0.000 2.042 446 L HA -0.120 4.220 4.340 0.001 0.000 0.210 446 L C 2.278 179.224 176.870 0.125 0.000 1.076 446 L CA 2.178 57.100 54.840 0.136 0.000 0.749 446 L CB -0.930 41.205 42.059 0.126 0.000 0.893 446 L HN 0.128 nan 8.230 nan 0.000 0.432 447 G N -0.513 108.356 108.800 0.116 0.000 2.414 447 G HA2 -0.270 3.691 3.960 0.001 0.000 0.215 447 G HA3 -0.270 3.691 3.960 0.001 0.000 0.215 447 G C 1.534 176.449 174.900 0.025 0.000 1.188 447 G CA 0.858 46.047 45.100 0.148 0.000 0.783 447 G HN 0.394 nan 8.290 nan 0.000 0.537 448 L N 1.132 122.330 121.223 -0.041 0.000 2.046 448 L HA -0.015 4.326 4.340 0.001 0.000 0.208 448 L C 2.144 178.988 176.870 -0.042 0.000 1.077 448 L CA 2.009 56.809 54.840 -0.067 0.000 0.747 448 L CB -0.619 41.457 42.059 0.028 0.000 0.896 448 L HN 0.111 nan 8.230 nan 0.000 0.432 449 D N -0.346 120.068 120.400 0.023 0.000 2.116 449 D HA -0.199 4.442 4.640 0.001 0.000 0.193 449 D C 1.901 178.204 176.300 0.005 0.000 0.998 449 D CA 1.366 55.379 54.000 0.022 0.000 0.836 449 D CB -0.294 40.538 40.800 0.053 0.000 0.951 449 D HN 0.393 nan 8.370 nan 0.000 0.449 450 N N 0.306 119.033 118.700 0.045 0.000 2.142 450 N HA -0.095 4.646 4.740 0.001 0.000 0.186 450 N C 1.912 177.408 175.510 -0.023 0.000 1.023 450 N CA 0.206 53.307 53.050 0.085 0.000 0.852 450 N CB -0.424 38.209 38.487 0.244 0.000 0.998 450 N HN 0.113 nan 8.380 nan 0.000 0.424 451 L N 1.526 122.614 121.223 -0.225 0.000 2.042 451 L HA -0.043 4.297 4.340 0.001 0.000 0.210 451 L C 2.031 178.713 176.870 -0.313 0.000 1.076 451 L CA 1.238 55.785 54.840 -0.488 0.000 0.749 451 L CB -0.568 41.088 42.059 -0.672 0.000 0.893 451 L HN 0.109 nan 8.230 nan 0.000 0.432 452 I N -1.072 119.385 120.570 -0.187 0.000 2.226 452 I HA -0.227 3.943 4.170 0.001 0.000 0.245 452 I C 2.421 178.473 176.117 -0.108 0.000 1.100 452 I CA 1.279 62.501 61.300 -0.131 0.000 1.374 452 I CB -0.910 37.044 38.000 -0.078 0.000 1.057 452 I HN 0.394 nan 8.210 nan 0.000 0.413 453 G N 0.993 109.746 108.800 -0.078 0.000 2.418 453 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 453 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 453 G C 1.684 176.547 174.900 -0.062 0.000 1.158 453 G CA 0.711 45.782 45.100 -0.048 0.000 0.771 453 G HN 0.311 nan 8.290 nan 0.000 0.545 454 I N -0.101 120.415 120.570 -0.090 0.000 2.163 454 I HA -0.096 4.074 4.170 0.001 0.000 0.240 454 I C 2.555 178.581 176.117 -0.152 0.000 1.081 454 I CA 0.429 61.672 61.300 -0.096 0.000 1.353 454 I CB -0.197 37.749 38.000 -0.089 0.000 1.054 454 I HN 0.061 nan 8.210 nan 0.000 0.407 455 L N 0.794 121.862 121.223 -0.258 0.000 2.079 455 L HA -0.186 4.154 4.340 0.001 0.000 0.210 455 L C 2.648 179.451 176.870 -0.112 0.000 1.081 455 L CA 2.111 56.809 54.840 -0.237 0.000 0.752 455 L CB -1.277 40.598 42.059 -0.306 0.000 0.896 455 L HN 0.216 nan 8.230 nan 0.000 0.433 456 A N -1.784 120.984 122.820 -0.088 0.000 1.930 456 A HA -0.163 4.157 4.320 0.001 0.000 0.217 456 A C 2.518 180.080 177.584 -0.037 0.000 1.175 456 A CA 1.821 53.828 52.037 -0.050 0.000 0.627 456 A CB -0.667 18.308 19.000 -0.041 0.000 0.815 456 A HN 0.408 nan 8.150 nan 0.000 0.443 457 S N -0.435 115.243 115.700 -0.037 0.000 2.356 457 S HA -0.157 4.314 4.470 0.001 0.000 0.223 457 S C 1.884 176.475 174.600 -0.016 0.000 1.032 457 S CA 1.489 59.676 58.200 -0.021 0.000 1.005 457 S CB -0.468 62.724 63.200 -0.014 0.000 0.867 457 S HN 0.518 nan 8.310 nan 0.000 0.449 458 L N 2.164 123.373 121.223 -0.023 0.000 2.042 458 L HA -0.074 4.266 4.340 0.001 0.000 0.210 458 L C 2.315 179.182 176.870 -0.005 0.000 1.076 458 L CA 2.017 56.852 54.840 -0.007 0.000 0.749 458 L CB -1.091 40.963 42.059 -0.008 0.000 0.893 458 L HN 0.258 nan 8.230 nan 0.000 0.432 459 A N -1.007 121.804 122.820 -0.015 0.000 2.024 459 A HA -0.161 4.160 4.320 0.001 0.000 0.220 459 A C 1.913 179.491 177.584 -0.010 0.000 1.164 459 A CA 1.729 53.759 52.037 -0.012 0.000 0.643 459 A CB -0.481 18.508 19.000 -0.017 0.000 0.806 459 A HN 0.584 nan 8.150 nan 0.000 0.451 460 E N -0.149 120.045 120.200 -0.009 0.000 2.479 460 E HA 0.071 4.422 4.350 0.001 0.000 0.193 460 E C 0.613 177.212 176.600 -0.002 0.000 1.049 460 E CA -0.019 56.378 56.400 -0.006 0.000 0.870 460 E CB 0.061 29.756 29.700 -0.007 0.000 0.944 460 E HN 0.534 nan 8.360 nan 0.000 0.492 461 R N 0.000 120.501 120.500 0.002 0.000 2.786 461 R HA 0.000 4.340 4.340 0.001 0.000 0.208 461 R CA 0.000 56.103 56.100 0.006 0.000 0.921 461 R CB 0.000 30.307 30.300 0.011 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535