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 1w2c_1_A DATA FIRST_RESID 197 DATA SEQUENCE SFKAAGTSGL ILKRCSEPER YCLARLMADA LRGCVPAFHG VVERDGESYL DATA SEQUENCE QLQDLLDGFD GPCVLDCKMG VRTYLEEELT KARERPKLRK DMYKKMLAVD DATA SEQUENCE PEAPTEEEHA QRAVTKPRYM 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 0.000 174.570 174.600 -0.050 0.000 1.055 197 S CA 0.000 58.233 58.200 0.055 0.000 1.107 197 S CB 0.000 63.231 63.200 0.051 0.000 0.593 198 F N 2.396 122.409 119.950 0.106 0.000 2.492 198 F HA 0.709 5.236 4.527 0.000 0.000 0.327 198 F C 0.181 176.010 175.800 0.047 0.000 1.079 198 F CA -0.365 57.689 58.000 0.091 0.000 0.967 198 F CB 1.520 40.550 39.000 0.050 0.000 1.169 198 F HN -0.212 nan 8.300 nan 0.000 0.472 199 K N 0.845 121.329 120.400 0.140 0.000 2.480 199 K HA 0.790 5.110 4.320 0.000 0.000 0.258 199 K C -1.219 175.376 176.600 -0.008 0.000 0.990 199 K CA -1.236 55.049 56.287 -0.002 0.000 0.857 199 K CB 2.296 34.672 32.500 -0.208 0.000 1.384 199 K HN 0.635 nan 8.250 nan 0.000 0.446 200 A N 1.091 123.894 122.820 -0.028 0.000 2.409 200 A HA 0.576 4.896 4.320 0.000 0.000 0.262 200 A C -0.256 177.296 177.584 -0.054 0.000 1.113 200 A CA -0.147 51.878 52.037 -0.020 0.000 0.790 200 A CB 0.292 19.282 19.000 -0.016 0.000 1.046 200 A HN 0.682 nan 8.150 nan 0.000 0.496 201 A N 1.995 124.797 122.820 -0.030 0.000 2.279 201 A HA 0.605 4.925 4.320 0.000 0.000 0.303 201 A C 1.396 178.960 177.584 -0.033 0.000 1.108 201 A CA 0.025 52.040 52.037 -0.038 0.000 0.830 201 A CB 0.379 19.371 19.000 -0.013 0.000 1.106 201 A HN 1.417 nan 8.150 nan 0.000 0.493 202 G N -0.092 108.685 108.800 -0.038 0.000 2.394 202 G HA2 0.096 4.056 3.960 0.000 0.000 0.214 202 G HA3 0.096 4.056 3.960 0.000 0.000 0.214 202 G C 0.737 175.617 174.900 -0.032 0.000 1.176 202 G CA 1.293 46.373 45.100 -0.033 0.000 0.786 202 G HN 0.747 nan 8.290 nan 0.000 0.533 203 T N 0.919 115.449 114.554 -0.040 0.000 2.930 203 T HA 0.366 4.716 4.350 0.000 0.000 0.306 203 T C 0.542 175.219 174.700 -0.039 0.000 1.045 203 T CA -0.203 61.867 62.100 -0.049 0.000 1.134 203 T CB 1.489 70.309 68.868 -0.079 0.000 0.961 203 T HN 0.164 nan 8.240 nan 0.000 0.545 204 S N 1.251 116.929 115.700 -0.036 0.000 2.562 204 S HA 0.407 4.877 4.470 0.000 0.000 0.281 204 S C 1.569 176.155 174.600 -0.023 0.000 1.333 204 S CA 0.534 58.719 58.200 -0.024 0.000 1.052 204 S CB -0.378 62.809 63.200 -0.021 0.000 0.884 204 S HN 1.284 nan 8.310 nan 0.000 0.506 205 G N 2.860 111.656 108.800 -0.007 0.000 2.179 205 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 205 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 205 G C -0.071 174.838 174.900 0.015 0.000 0.977 205 G CA 0.570 45.672 45.100 0.004 0.000 0.641 205 G HN 0.673 nan 8.290 nan 0.000 0.533 206 L N -0.610 120.620 121.223 0.013 0.000 2.286 206 L HA 0.937 5.277 4.340 0.000 0.000 0.265 206 L C 0.210 177.112 176.870 0.054 0.000 1.012 206 L CA -1.349 53.517 54.840 0.043 0.000 0.818 206 L CB 2.156 44.226 42.059 0.019 0.000 1.337 206 L HN 0.178 nan 8.230 nan 0.000 0.438 207 I N 0.595 121.222 120.570 0.095 0.000 2.841 207 I HA 0.366 4.536 4.170 0.000 0.000 0.298 207 I C -1.639 174.571 176.117 0.155 0.000 1.304 207 I CA -0.478 60.899 61.300 0.128 0.000 1.019 207 I CB 2.376 40.478 38.000 0.170 0.000 1.282 207 I HN 0.402 nan 8.210 nan 0.000 0.432 208 L N 6.301 127.597 121.223 0.122 0.000 2.307 208 L HA 0.560 4.900 4.340 0.000 0.000 0.284 208 L C -0.574 176.333 176.870 0.062 0.000 1.023 208 L CA -0.632 54.253 54.840 0.075 0.000 0.810 208 L CB 1.602 43.574 42.059 -0.145 0.000 1.231 208 L HN 0.467 nan 8.230 nan 0.000 0.423 209 K N 3.262 123.675 120.400 0.022 0.000 2.345 209 K HA 0.433 4.753 4.320 0.000 0.000 0.255 209 K C -0.554 176.039 176.600 -0.013 0.000 0.934 209 K CA -0.842 55.255 56.287 -0.317 0.000 0.801 209 K CB 1.534 33.694 32.500 -0.566 0.000 1.137 209 K HN 0.509 nan 8.250 nan 0.000 0.424 210 R N 2.085 122.522 120.500 -0.105 0.000 2.494 210 R HA -0.084 4.256 4.340 0.000 0.000 0.291 210 R C 0.123 176.288 176.300 -0.224 0.000 0.953 210 R CA -0.022 55.878 56.100 -0.333 0.000 1.098 210 R CB -0.048 30.089 30.300 -0.272 0.000 0.911 210 R HN 0.524 nan 8.270 nan 0.000 0.407 211 C N 3.499 122.661 119.300 -0.230 0.000 2.644 211 C HA 0.289 4.749 4.460 0.000 0.000 0.417 211 C C 0.663 175.601 174.990 -0.087 0.000 1.304 211 C CA 0.010 58.968 59.018 -0.101 0.000 2.035 211 C CB -0.095 27.614 27.740 -0.052 0.000 2.673 211 C HN 0.847 nan 8.230 nan 0.000 0.602 212 S N 4.394 120.068 115.700 -0.043 0.000 2.541 212 S HA 0.405 4.875 4.470 0.000 0.000 0.280 212 S C 0.361 174.968 174.600 0.011 0.000 1.112 212 S CA -0.487 57.702 58.200 -0.018 0.000 0.925 212 S CB 1.562 64.756 63.200 -0.010 0.000 1.067 212 S HN 0.801 nan 8.310 nan 0.000 0.479 213 E N 1.575 121.790 120.200 0.024 0.000 2.072 213 E HA 0.046 4.396 4.350 0.000 0.000 0.190 213 E C -0.950 175.703 176.600 0.088 0.000 0.982 213 E CA 1.258 57.686 56.400 0.046 0.000 0.803 213 E CB -1.427 28.292 29.700 0.031 0.000 0.755 213 E HN 0.595 nan 8.360 nan 0.000 0.453 214 P HA -0.141 nan 4.420 nan 0.000 0.215 214 P C 1.440 178.862 177.300 0.203 0.000 1.157 214 P CA 1.377 64.573 63.100 0.159 0.000 0.863 214 P CB -0.015 31.761 31.700 0.126 0.000 0.787 215 E N -0.290 119.981 120.200 0.119 0.000 2.077 215 E HA -0.218 4.132 4.350 0.000 0.000 0.193 215 E C 2.335 178.896 176.600 -0.065 0.000 0.989 215 E CA 0.775 57.226 56.400 0.084 0.000 0.800 215 E CB -0.214 29.521 29.700 0.058 0.000 0.746 215 E HN -0.063 nan 8.360 nan 0.000 0.452 216 R N -0.353 120.107 120.500 -0.067 0.000 2.081 216 R HA -0.205 4.135 4.340 0.000 0.000 0.235 216 R C 2.384 178.597 176.300 -0.145 0.000 1.131 216 R CA 1.653 57.645 56.100 -0.181 0.000 0.960 216 R CB -0.543 29.752 30.300 -0.009 0.000 0.856 216 R HN 0.349 nan 8.270 nan 0.000 0.436 217 Y N 0.783 121.038 120.300 -0.077 0.000 2.128 217 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 217 Y C 2.339 178.202 175.900 -0.062 0.000 1.154 217 Y CA 1.799 59.886 58.100 -0.022 0.000 1.149 217 Y CB -0.725 37.761 38.460 0.044 0.000 0.976 217 Y HN 0.114 nan 8.280 nan 0.000 0.505 218 C N 0.536 119.677 119.300 -0.264 0.000 2.432 218 C HA -0.156 4.304 4.460 0.000 0.000 0.277 218 C C 2.817 177.364 174.990 -0.738 0.000 1.249 218 C CA 1.279 60.014 59.018 -0.470 0.000 1.725 218 C CB -1.482 26.163 27.740 -0.158 0.000 2.028 218 C HN 0.656 nan 8.230 nan 0.000 0.477 219 L N 1.041 121.867 121.223 -0.661 0.000 2.083 219 L HA -0.153 4.187 4.340 0.000 0.000 0.209 219 L C 2.856 179.425 176.870 -0.500 0.000 1.083 219 L CA 1.505 55.913 54.840 -0.719 0.000 0.752 219 L CB -0.721 40.747 42.059 -0.986 0.000 0.899 219 L HN 0.356 nan 8.230 nan 0.000 0.433 220 A N -0.134 122.445 122.820 -0.403 0.000 1.877 220 A HA -0.196 4.124 4.320 0.000 0.000 0.216 220 A C 2.424 179.899 177.584 -0.183 0.000 1.186 220 A CA 1.360 53.346 52.037 -0.085 0.000 0.620 220 A CB -0.447 18.558 19.000 0.007 0.000 0.822 220 A HN 0.246 nan 8.150 nan 0.000 0.443 221 R N -0.621 119.672 120.500 -0.345 0.000 2.091 221 R HA -0.082 4.258 4.340 0.000 0.000 0.238 221 R C 2.112 178.201 176.300 -0.352 0.000 1.136 221 R CA 1.418 57.337 56.100 -0.302 0.000 0.959 221 R CB -0.812 29.288 30.300 -0.332 0.000 0.856 221 R HN 0.577 nan 8.270 nan 0.000 0.437 222 L N 0.288 121.159 121.223 -0.586 0.000 2.131 222 L HA -0.159 4.181 4.340 0.000 0.000 0.210 222 L C 2.460 179.142 176.870 -0.314 0.000 1.092 222 L CA 0.858 55.332 54.840 -0.609 0.000 0.759 222 L CB -0.312 41.234 42.059 -0.856 0.000 0.903 222 L HN 0.117 nan 8.230 nan 0.000 0.435 223 M N -0.788 118.688 119.600 -0.207 0.000 2.358 223 M HA -0.117 4.363 4.480 0.000 0.000 0.264 223 M C 1.927 178.180 176.300 -0.080 0.000 1.064 223 M CA 1.328 56.568 55.300 -0.101 0.000 1.093 223 M CB -1.165 31.417 32.600 -0.031 0.000 1.401 223 M HN 0.266 nan 8.290 nan 0.000 0.440 224 A N -0.913 121.853 122.820 -0.090 0.000 2.465 224 A HA 0.177 4.497 4.320 0.000 0.000 0.255 224 A C 0.244 177.797 177.584 -0.050 0.000 1.274 224 A CA -0.262 51.744 52.037 -0.052 0.000 0.920 224 A CB -0.243 18.738 19.000 -0.031 0.000 1.033 224 A HN 0.360 nan 8.150 nan 0.000 0.516 225 D N -2.216 118.132 120.400 -0.087 0.000 2.384 225 D HA 0.625 5.265 4.640 0.000 0.000 0.250 225 D C 1.335 177.601 176.300 -0.056 0.000 1.029 225 D CA 0.186 54.147 54.000 -0.064 0.000 0.990 225 D CB 1.513 42.243 40.800 -0.115 0.000 1.175 225 D HN -0.025 nan 8.370 nan 0.000 0.532 226 A N 1.000 123.804 122.820 -0.027 0.000 1.986 226 A HA -0.118 4.202 4.320 0.000 0.000 0.220 226 A C 1.969 179.517 177.584 -0.060 0.000 1.171 226 A CA 1.195 53.214 52.037 -0.030 0.000 0.640 226 A CB -0.791 18.202 19.000 -0.011 0.000 0.811 226 A HN 0.624 nan 8.150 nan 0.000 0.451 227 L N -0.866 120.301 121.223 -0.093 0.000 2.599 227 L HA 0.012 4.352 4.340 0.000 0.000 0.230 227 L C 2.358 179.156 176.870 -0.119 0.000 1.141 227 L CA 0.231 54.996 54.840 -0.125 0.000 0.877 227 L CB -0.350 41.598 42.059 -0.186 0.000 1.009 227 L HN 0.490 nan 8.230 nan 0.000 0.447 228 R N 0.934 121.371 120.500 -0.105 0.000 2.113 228 R HA -0.204 4.136 4.340 0.000 0.000 0.244 228 R C 2.002 178.292 176.300 -0.017 0.000 1.142 228 R CA 1.925 57.977 56.100 -0.081 0.000 0.953 228 R CB -0.477 29.788 30.300 -0.058 0.000 0.860 228 R HN 0.388 nan 8.270 nan 0.000 0.438 229 G N -0.889 107.912 108.800 0.001 0.000 2.598 229 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 229 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 229 G C 1.046 175.997 174.900 0.085 0.000 1.131 229 G CA 0.551 45.682 45.100 0.051 0.000 0.785 229 G HN 0.430 nan 8.290 nan 0.000 0.539 230 C N 0.374 119.701 119.300 0.045 0.000 2.791 230 C HA 0.482 4.942 4.460 0.000 0.000 0.270 230 C C 0.884 176.000 174.990 0.209 0.000 1.257 230 C CA -0.315 58.722 59.018 0.031 0.000 1.699 230 C CB -1.439 26.265 27.740 -0.059 0.000 1.904 230 C HN 0.300 nan 8.230 nan 0.000 0.603 231 V N -3.033 117.045 119.914 0.273 0.000 3.078 231 V HA 0.701 4.821 4.120 0.000 0.000 0.311 231 V C -3.034 173.180 176.094 0.200 0.000 1.138 231 V CA -2.497 59.963 62.300 0.266 0.000 1.007 231 V CB 1.463 33.335 31.823 0.081 0.000 1.045 231 V HN -0.173 nan 8.190 nan 0.000 0.432 232 P HA 0.239 nan 4.420 nan 0.000 0.266 232 P C 0.049 177.339 177.300 -0.017 0.000 1.195 232 P CA 0.516 63.577 63.100 -0.065 0.000 0.768 232 P CB 0.449 32.117 31.700 -0.054 0.000 0.838 233 A N 3.677 126.464 122.820 -0.056 0.000 2.565 233 A HA 0.166 4.486 4.320 0.000 0.000 0.237 233 A C -0.345 177.096 177.584 -0.239 0.000 1.053 233 A CA 0.265 52.202 52.037 -0.167 0.000 0.755 233 A CB -0.839 18.037 19.000 -0.206 0.000 0.980 233 A HN 0.525 nan 8.150 nan 0.000 0.506 234 F N 3.452 123.150 119.950 -0.420 0.000 2.449 234 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 234 F C 0.470 176.041 175.800 -0.382 0.000 1.127 234 F CA -0.927 56.880 58.000 -0.322 0.000 0.975 234 F CB 1.124 40.016 39.000 -0.180 0.000 1.146 234 F HN 0.653 nan 8.300 nan 0.000 0.444 235 H N 4.298 123.072 119.070 -0.492 0.000 2.652 235 H HA 0.431 4.987 4.556 -0.000 0.000 0.274 235 H C 1.064 176.017 175.328 -0.625 0.000 1.021 235 H CA 0.522 56.302 56.048 -0.447 0.000 1.187 235 H CB 0.316 29.958 29.762 -0.199 0.000 1.505 235 H HN 0.857 nan 8.280 nan 0.000 0.530 236 G N 0.322 108.424 108.800 -1.163 0.000 2.422 236 G HA2 -0.128 3.832 3.960 0.000 0.000 0.607 236 G HA3 -0.128 3.832 3.960 0.000 0.000 0.607 236 G C -1.327 173.443 174.900 -0.216 0.000 1.270 236 G CA -0.449 44.217 45.100 -0.723 0.000 0.992 236 G HN 0.108 nan 8.290 nan 0.000 0.499 237 V N 0.107 120.022 119.914 0.001 0.000 2.667 237 V HA 0.826 4.946 4.120 0.000 0.000 0.308 237 V C 0.683 176.822 176.094 0.075 0.000 1.048 237 V CA 0.057 62.426 62.300 0.114 0.000 0.928 237 V CB 1.336 33.247 31.823 0.147 0.000 1.004 237 V HN 1.862 nan 8.190 nan 0.000 0.444 238 V N 0.353 120.335 119.914 0.112 0.000 3.007 238 V HA 0.729 4.849 4.120 0.000 0.000 0.311 238 V C -0.891 175.292 176.094 0.150 0.000 1.120 238 V CA -0.813 61.546 62.300 0.098 0.000 0.980 238 V CB 2.347 34.213 31.823 0.071 0.000 1.033 238 V HN 0.759 nan 8.190 nan 0.000 0.429 239 E N 2.894 123.164 120.200 0.116 0.000 2.197 239 E HA 0.617 4.967 4.350 0.000 0.000 0.281 239 E C -0.955 175.733 176.600 0.146 0.000 0.995 239 E CA -0.606 55.877 56.400 0.138 0.000 0.808 239 E CB 1.900 31.649 29.700 0.080 0.000 1.093 239 E HN 0.564 nan 8.360 nan 0.000 0.394 240 R N 1.824 122.460 120.500 0.227 0.000 2.533 240 R HA 0.154 4.494 4.340 0.000 0.000 0.288 240 R C -0.656 175.749 176.300 0.175 0.000 1.039 240 R CA -0.794 55.391 56.100 0.142 0.000 0.909 240 R CB 1.104 31.410 30.300 0.010 0.000 1.195 240 R HN 0.566 nan 8.270 nan 0.000 0.438 241 D N 1.609 122.066 120.400 0.097 0.000 2.800 241 D HA -0.164 4.476 4.640 0.000 0.000 0.232 241 D C 0.677 177.026 176.300 0.082 0.000 1.137 241 D CA 1.825 55.876 54.000 0.084 0.000 0.718 241 D CB -0.838 40.019 40.800 0.094 0.000 1.084 241 D HN 1.042 nan 8.370 nan 0.000 0.432 242 G N -0.127 108.715 108.800 0.071 0.000 2.249 242 G HA2 -0.302 3.658 3.960 0.000 0.000 0.273 242 G HA3 -0.302 3.658 3.960 0.000 0.000 0.273 242 G C -0.019 174.904 174.900 0.039 0.000 1.036 242 G CA 0.759 45.889 45.100 0.049 0.000 0.824 242 G HN 0.704 nan 8.290 nan 0.000 0.504 243 E N -0.604 119.632 120.200 0.060 0.000 2.366 243 E HA 0.519 4.869 4.350 0.000 0.000 0.278 243 E C -0.594 175.966 176.600 -0.066 0.000 0.923 243 E CA -0.602 55.779 56.400 -0.031 0.000 0.761 243 E CB 1.526 31.174 29.700 -0.086 0.000 1.231 243 E HN 0.073 nan 8.360 nan 0.000 0.443 244 S N 1.758 117.358 115.700 -0.167 0.000 2.545 244 S HA 0.377 4.847 4.470 0.000 0.000 0.275 244 S C -1.247 173.163 174.600 -0.318 0.000 1.299 244 S CA -0.085 58.045 58.200 -0.117 0.000 1.048 244 S CB 0.087 63.248 63.200 -0.064 0.000 0.938 244 S HN 0.269 nan 8.310 nan 0.000 0.496 245 Y N 1.757 122.073 120.300 0.026 0.000 2.406 245 Y HA 0.404 4.954 4.550 0.000 0.000 0.340 245 Y C -0.131 175.811 175.900 0.070 0.000 0.975 245 Y CA -0.977 57.136 58.100 0.021 0.000 1.056 245 Y CB 0.938 39.403 38.460 0.008 0.000 1.210 245 Y HN 0.431 nan 8.280 nan 0.000 0.448 246 L N 3.240 124.603 121.223 0.233 0.000 2.455 246 L HA 0.177 4.517 4.340 0.000 0.000 0.272 246 L C 0.195 177.227 176.870 0.270 0.000 1.174 246 L CA 0.065 55.092 54.840 0.311 0.000 0.869 246 L CB 0.390 42.601 42.059 0.252 0.000 1.130 246 L HN 0.570 nan 8.230 nan 0.000 0.474 247 Q N 4.122 124.069 119.800 0.246 0.000 2.377 247 Q HA 0.483 4.823 4.340 0.000 0.000 0.249 247 Q C -1.216 174.937 176.000 0.255 0.000 1.005 247 Q CA -0.277 55.638 55.803 0.187 0.000 0.912 247 Q CB 0.699 29.504 28.738 0.111 0.000 1.223 247 Q HN 0.532 nan 8.270 nan 0.000 0.459 248 L N 2.603 123.971 121.223 0.241 0.000 2.346 248 L HA 0.404 4.744 4.340 0.000 0.000 0.274 248 L C 0.021 177.005 176.870 0.190 0.000 1.007 248 L CA -0.983 53.984 54.840 0.212 0.000 0.818 248 L CB 1.767 43.943 42.059 0.195 0.000 1.284 248 L HN 0.589 nan 8.230 nan 0.000 0.424 249 Q N 1.882 121.768 119.800 0.142 0.000 2.304 249 Q HA -0.116 4.224 4.340 0.000 0.000 0.315 249 Q C -0.571 175.432 176.000 0.005 0.000 1.075 249 Q CA 0.169 56.021 55.803 0.081 0.000 0.988 249 Q CB 0.605 29.343 28.738 0.001 0.000 1.146 249 Q HN 0.432 nan 8.270 nan 0.000 0.383 250 D N 4.770 125.170 120.400 0.001 0.000 2.352 250 D HA 0.052 4.692 4.640 0.000 0.000 0.245 250 D C 0.835 177.071 176.300 -0.107 0.000 1.224 250 D CA 0.042 54.019 54.000 -0.037 0.000 0.879 250 D CB 0.513 41.311 40.800 -0.003 0.000 1.057 250 D HN 0.663 nan 8.370 nan 0.000 0.491 251 L N 3.410 124.491 121.223 -0.237 0.000 2.265 251 L HA -0.129 4.211 4.340 0.000 0.000 0.215 251 L C 2.051 178.839 176.870 -0.137 0.000 1.117 251 L CA 0.600 55.171 54.840 -0.448 0.000 0.782 251 L CB -0.145 41.480 42.059 -0.723 0.000 0.914 251 L HN 0.478 nan 8.230 nan 0.000 0.441 252 L N -0.847 120.346 121.223 -0.050 0.000 2.478 252 L HA -0.115 4.225 4.340 0.000 0.000 0.223 252 L C 1.884 178.894 176.870 0.232 0.000 1.140 252 L CA 0.431 55.318 54.840 0.079 0.000 0.842 252 L CB -0.562 41.488 42.059 -0.016 0.000 0.953 252 L HN 0.225 nan 8.230 nan 0.000 0.452 253 D N 1.127 121.611 120.400 0.141 0.000 2.149 253 D HA -0.164 4.476 4.640 0.000 0.000 0.198 253 D C 2.156 178.519 176.300 0.104 0.000 0.990 253 D CA 1.447 55.507 54.000 0.100 0.000 0.839 253 D CB 0.072 40.900 40.800 0.047 0.000 0.948 253 D HN 0.216 nan 8.370 nan 0.000 0.460 254 G N -1.780 107.082 108.800 0.103 0.000 2.679 254 G HA2 0.010 3.970 3.960 0.000 0.000 0.212 254 G HA3 0.010 3.970 3.960 0.000 0.000 0.212 254 G C 0.114 174.915 174.900 -0.164 0.000 1.137 254 G CA -0.093 44.958 45.100 -0.081 0.000 0.787 254 G HN 0.141 nan 8.290 nan 0.000 0.534 255 F N -0.273 119.703 119.950 0.043 0.000 2.432 255 F HA 0.419 4.946 4.527 -0.000 0.000 0.329 255 F C -0.199 175.620 175.800 0.031 0.000 1.076 255 F CA -1.419 56.606 58.000 0.042 0.000 1.018 255 F CB 1.705 40.744 39.000 0.065 0.000 1.201 255 F HN -0.206 nan 8.300 nan 0.000 0.489 256 D N 1.467 121.993 120.400 0.210 0.000 2.467 256 D HA 0.356 4.996 4.640 0.000 0.000 0.220 256 D C 0.328 176.762 176.300 0.224 0.000 1.103 256 D CA 0.047 54.153 54.000 0.177 0.000 0.886 256 D CB 0.346 41.230 40.800 0.141 0.000 1.025 256 D HN 0.797 nan 8.370 nan 0.000 0.514 257 G N 4.539 113.429 108.800 0.150 0.000 2.385 257 G HA2 -0.178 3.782 3.960 0.000 0.000 0.294 257 G HA3 -0.178 3.782 3.960 0.000 0.000 0.294 257 G C -2.377 172.567 174.900 0.073 0.000 1.070 257 G CA -0.561 44.595 45.100 0.093 0.000 1.172 257 G HN 0.445 nan 8.290 nan 0.000 0.516 258 P HA 0.396 nan 4.420 nan 0.000 0.275 258 P C 0.438 177.675 177.300 -0.105 0.000 1.227 258 P CA -0.282 62.785 63.100 -0.056 0.000 0.781 258 P CB 1.054 32.669 31.700 -0.142 0.000 0.906 259 C N 3.078 122.245 119.300 -0.222 0.000 2.452 259 C HA 0.489 4.949 4.460 0.000 0.000 0.379 259 C C 0.498 175.508 174.990 0.033 0.000 1.275 259 C CA -0.213 58.696 59.018 -0.182 0.000 2.056 259 C CB 0.355 27.684 27.740 -0.686 0.000 2.506 259 C HN 0.332 nan 8.230 nan 0.000 0.560 260 V N 4.753 124.803 119.914 0.227 0.000 2.638 260 V HA 0.565 4.685 4.120 0.000 0.000 0.306 260 V C -0.508 175.579 176.094 -0.012 0.000 1.052 260 V CA -0.448 61.948 62.300 0.161 0.000 0.885 260 V CB 1.711 33.541 31.823 0.011 0.000 0.999 260 V HN 0.789 nan 8.190 nan 0.000 0.424 261 L N 3.578 124.681 121.223 -0.200 0.000 2.385 261 L HA 0.734 5.074 4.340 0.000 0.000 0.273 261 L C -1.291 175.469 176.870 -0.184 0.000 0.990 261 L CA -0.266 54.240 54.840 -0.556 0.000 0.821 261 L CB 1.994 43.186 42.059 -1.445 0.000 1.279 261 L HN 0.744 nan 8.230 nan 0.000 0.412 262 D N 4.286 124.573 120.400 -0.188 0.000 2.303 262 D HA 0.245 4.885 4.640 0.000 0.000 0.236 262 D C -1.437 174.813 176.300 -0.083 0.000 1.068 262 D CA -0.102 53.856 54.000 -0.070 0.000 0.830 262 D CB 1.680 42.444 40.800 -0.061 0.000 1.109 262 D HN 0.561 nan 8.370 nan 0.000 0.496 263 C N 5.744 125.055 119.300 0.020 0.000 2.293 263 C HA 0.456 4.917 4.460 0.000 0.000 0.323 263 C C -0.073 174.945 174.990 0.047 0.000 1.240 263 C CA -0.908 58.143 59.018 0.055 0.000 1.497 263 C CB -0.303 27.543 27.740 0.176 0.000 2.171 263 C HN 0.657 nan 8.230 nan 0.000 0.465 264 K N 6.320 126.742 120.400 0.036 0.000 2.349 264 K HA 0.345 4.665 4.320 0.000 0.000 0.288 264 K C -0.064 176.543 176.600 0.012 0.000 1.058 264 K CA -0.018 56.277 56.287 0.014 0.000 0.953 264 K CB 0.413 32.916 32.500 0.006 0.000 0.997 264 K HN 0.642 nan 8.250 nan 0.000 0.477 265 M N 3.053 122.617 119.600 -0.059 0.000 2.233 265 M HA 0.419 4.899 4.480 0.000 0.000 0.355 265 M C 0.320 176.534 176.300 -0.143 0.000 1.191 265 M CA -0.165 55.014 55.300 -0.201 0.000 1.101 265 M CB 0.550 32.770 32.600 -0.633 0.000 1.592 265 M HN 0.900 nan 8.290 nan 0.000 0.461 266 G N 1.367 110.102 108.800 -0.108 0.000 2.375 266 G HA2 0.069 4.029 3.960 0.000 0.000 0.663 266 G HA3 0.069 4.029 3.960 0.000 0.000 0.663 266 G C -0.015 174.869 174.900 -0.027 0.000 1.391 266 G CA -0.463 44.618 45.100 -0.032 0.000 0.949 266 G HN 0.783 nan 8.290 nan 0.000 0.646 267 V N -1.790 118.118 119.914 -0.010 0.000 2.951 267 V HA 0.422 4.542 4.120 0.000 0.000 0.255 267 V C 1.067 177.111 176.094 -0.082 0.000 1.088 267 V CA 1.947 64.235 62.300 -0.020 0.000 1.109 267 V CB -0.263 31.584 31.823 0.039 0.000 0.724 267 V HN 0.865 nan 8.190 nan 0.000 0.471 268 R N 0.546 120.938 120.500 -0.182 0.000 2.670 268 R HA 0.548 4.888 4.340 0.000 0.000 0.289 268 R C 0.374 176.473 176.300 -0.335 0.000 0.965 268 R CA 0.429 56.286 56.100 -0.405 0.000 0.899 268 R CB 1.985 31.780 30.300 -0.841 0.000 1.173 268 R HN 0.380 nan 8.270 nan 0.000 0.456 269 T N -0.303 114.070 114.554 -0.302 0.000 3.170 269 T HA 0.232 4.582 4.350 0.000 0.000 0.288 269 T C -0.601 174.092 174.700 -0.012 0.000 0.992 269 T CA -0.359 61.683 62.100 -0.097 0.000 0.909 269 T CB -0.237 68.646 68.868 0.024 0.000 1.133 269 T HN 0.510 nan 8.240 nan 0.000 0.530 270 Y N -0.196 120.037 120.300 -0.111 0.000 2.553 270 Y HA 0.777 5.327 4.550 0.000 0.000 0.347 270 Y C -0.818 175.017 175.900 -0.109 0.000 1.019 270 Y CA -2.266 55.790 58.100 -0.073 0.000 1.032 270 Y CB 0.964 39.395 38.460 -0.048 0.000 1.284 270 Y HN -0.083 nan 8.280 nan 0.000 0.466 271 L N 2.887 124.121 121.223 0.019 0.000 2.439 271 L HA 0.162 4.502 4.340 0.000 0.000 0.269 271 L C 1.289 178.215 176.870 0.092 0.000 1.179 271 L CA -0.026 54.807 54.840 -0.012 0.000 0.828 271 L CB 0.720 42.806 42.059 0.045 0.000 1.106 271 L HN 0.868 nan 8.230 nan 0.000 0.467 272 E N 1.370 121.598 120.200 0.048 0.000 2.160 272 E HA -0.261 4.089 4.350 0.000 0.000 0.195 272 E C 1.682 178.384 176.600 0.169 0.000 0.991 272 E CA 1.657 58.162 56.400 0.175 0.000 0.810 272 E CB 0.076 29.888 29.700 0.186 0.000 0.742 272 E HN 0.745 nan 8.360 nan 0.000 0.466 273 E N 0.989 121.258 120.200 0.115 0.000 2.204 273 E HA -0.199 4.151 4.350 0.000 0.000 0.194 273 E C 1.551 178.209 176.600 0.098 0.000 0.989 273 E CA 0.757 57.212 56.400 0.091 0.000 0.824 273 E CB -0.035 29.701 29.700 0.060 0.000 0.756 273 E HN 0.143 nan 8.360 nan 0.000 0.477 274 E N 1.186 121.463 120.200 0.128 0.000 2.106 274 E HA -0.109 4.241 4.350 0.000 0.000 0.192 274 E C 2.281 178.932 176.600 0.085 0.000 0.984 274 E CA 0.684 57.148 56.400 0.107 0.000 0.806 274 E CB -0.195 29.585 29.700 0.134 0.000 0.750 274 E HN 0.418 nan 8.360 nan 0.000 0.458 275 L N 0.669 121.974 121.223 0.135 0.000 2.017 275 L HA -0.168 4.172 4.340 0.000 0.000 0.208 275 L C 2.545 179.469 176.870 0.089 0.000 1.073 275 L CA 1.491 56.402 54.840 0.119 0.000 0.745 275 L CB -0.756 41.435 42.059 0.219 0.000 0.894 275 L HN 0.102 nan 8.230 nan 0.000 0.432 276 T N -0.409 114.202 114.554 0.094 0.000 2.635 276 T HA -0.256 4.094 4.350 0.000 0.000 0.267 276 T C 1.925 176.653 174.700 0.046 0.000 1.040 276 T CA 1.599 63.738 62.100 0.066 0.000 1.156 276 T CB -0.168 68.737 68.868 0.062 0.000 0.863 276 T HN 0.222 nan 8.240 nan 0.000 0.430 277 K N 1.039 121.466 120.400 0.045 0.000 2.097 277 K HA 0.057 4.377 4.320 0.000 0.000 0.206 277 K C 2.463 179.077 176.600 0.022 0.000 1.049 277 K CA 1.143 57.449 56.287 0.031 0.000 0.933 277 K CB -0.263 32.256 32.500 0.032 0.000 0.717 277 K HN 0.304 nan 8.250 nan 0.000 0.442 278 A N 0.872 123.706 122.820 0.023 0.000 2.119 278 A HA -0.094 4.226 4.320 0.000 0.000 0.217 278 A C 1.866 179.457 177.584 0.012 0.000 1.153 278 A CA 1.015 53.059 52.037 0.011 0.000 0.692 278 A CB -0.175 18.827 19.000 0.003 0.000 0.799 278 A HN 0.173 nan 8.150 nan 0.000 0.458 279 R N -0.551 119.960 120.500 0.020 0.000 2.057 279 R HA 0.004 4.344 4.340 0.000 0.000 0.224 279 R C 1.950 178.257 176.300 0.012 0.000 1.136 279 R CA 1.397 57.508 56.100 0.017 0.000 0.968 279 R CB -0.227 30.088 30.300 0.025 0.000 0.863 279 R HN 0.591 nan 8.270 nan 0.000 0.433 280 E N 0.181 120.390 120.200 0.014 0.000 2.216 280 E HA -0.034 4.316 4.350 0.000 0.000 0.192 280 E C 0.182 176.786 176.600 0.007 0.000 0.988 280 E CA 0.741 57.147 56.400 0.010 0.000 0.834 280 E CB 0.341 30.049 29.700 0.013 0.000 0.772 280 E HN 0.120 nan 8.360 nan 0.000 0.479 281 R N 0.745 121.249 120.500 0.007 0.000 2.714 281 R HA 0.149 4.489 4.340 0.000 0.000 0.214 281 R C -2.753 173.548 176.300 0.001 0.000 1.474 281 R CA -0.949 55.153 56.100 0.003 0.000 1.435 281 R CB 0.920 31.223 30.300 0.005 0.000 1.517 281 R HN 0.020 nan 8.270 nan 0.000 0.748 282 P HA 0.000 nan 4.420 nan 0.000 0.267 282 P C -0.705 176.589 177.300 -0.009 0.000 1.205 282 P CA 0.109 63.206 63.100 -0.005 0.000 0.765 282 P CB 0.909 32.603 31.700 -0.009 0.000 0.828 283 K N 3.561 123.956 120.400 -0.009 0.000 2.268 283 K HA 0.325 4.645 4.320 0.000 0.000 0.276 283 K C -0.004 176.585 176.600 -0.019 0.000 1.080 283 K CA -0.518 55.762 56.287 -0.013 0.000 0.910 283 K CB 0.234 32.729 32.500 -0.009 0.000 1.163 283 K HN 0.469 nan 8.250 nan 0.000 0.465 284 L N 4.360 125.568 121.223 -0.025 0.000 2.367 284 L HA 0.270 4.610 4.340 0.000 0.000 0.275 284 L C 0.442 177.290 176.870 -0.036 0.000 1.129 284 L CA -0.245 54.575 54.840 -0.033 0.000 0.839 284 L CB 0.532 42.565 42.059 -0.043 0.000 1.133 284 L HN 0.383 nan 8.230 nan 0.000 0.453 285 R N 3.223 123.700 120.500 -0.038 0.000 2.320 285 R HA 0.211 4.551 4.340 0.000 0.000 0.319 285 R C 0.180 176.458 176.300 -0.036 0.000 0.969 285 R CA -0.645 55.425 56.100 -0.049 0.000 0.857 285 R CB 1.578 31.832 30.300 -0.077 0.000 1.160 285 R HN 0.500 nan 8.270 nan 0.000 0.491 286 K N 0.953 121.337 120.400 -0.025 0.000 2.103 286 K HA -0.125 4.195 4.320 0.000 0.000 0.204 286 K C 1.291 177.915 176.600 0.039 0.000 1.052 286 K CA 1.599 57.894 56.287 0.013 0.000 0.945 286 K CB 0.128 32.627 32.500 -0.001 0.000 0.722 286 K HN 0.518 nan 8.250 nan 0.000 0.443 287 D N 0.874 121.262 120.400 -0.021 0.000 2.123 287 D HA -0.229 4.411 4.640 0.000 0.000 0.196 287 D C 1.697 177.938 176.300 -0.098 0.000 0.992 287 D CA 1.511 55.483 54.000 -0.047 0.000 0.833 287 D CB -0.472 40.285 40.800 -0.071 0.000 0.954 287 D HN 0.173 nan 8.370 nan 0.000 0.455 288 M N -1.004 118.476 119.600 -0.200 0.000 2.213 288 M HA -0.120 4.360 4.480 0.000 0.000 0.263 288 M C 2.134 178.388 176.300 -0.077 0.000 1.062 288 M CA 1.162 56.242 55.300 -0.367 0.000 1.105 288 M CB -0.374 31.870 32.600 -0.593 0.000 1.385 288 M HN 0.044 nan 8.290 nan 0.000 0.417 289 Y N 1.469 121.696 120.300 -0.122 0.000 2.145 289 Y HA -0.246 4.305 4.550 0.000 0.000 0.286 289 Y C 2.196 178.042 175.900 -0.090 0.000 1.145 289 Y CA 1.679 59.714 58.100 -0.109 0.000 1.148 289 Y CB -0.080 38.329 38.460 -0.084 0.000 0.981 289 Y HN -0.016 nan 8.280 nan 0.000 0.507 290 K N 0.624 120.942 120.400 -0.138 0.000 2.097 290 K HA -0.155 4.165 4.320 0.000 0.000 0.206 290 K C 1.904 178.405 176.600 -0.166 0.000 1.049 290 K CA 1.613 57.791 56.287 -0.182 0.000 0.933 290 K CB -0.281 32.205 32.500 -0.023 0.000 0.717 290 K HN 0.370 nan 8.250 nan 0.000 0.442 291 K N 0.651 121.004 120.400 -0.078 0.000 2.032 291 K HA -0.044 4.276 4.320 0.000 0.000 0.209 291 K C 2.310 178.880 176.600 -0.049 0.000 1.048 291 K CA 1.437 57.745 56.287 0.035 0.000 0.927 291 K CB -0.154 32.481 32.500 0.226 0.000 0.712 291 K HN 0.056 nan 8.250 nan 0.000 0.441 292 M N 0.183 119.576 119.600 -0.346 0.000 2.082 292 M HA -0.232 4.248 4.480 0.000 0.000 0.258 292 M C 2.231 178.321 176.300 -0.350 0.000 1.071 292 M CA 1.538 56.424 55.300 -0.690 0.000 1.103 292 M CB -0.568 31.498 32.600 -0.890 0.000 1.307 292 M HN 0.122 nan 8.290 nan 0.000 0.409 293 L N 0.344 121.331 121.223 -0.392 0.000 2.187 293 L HA -0.157 4.183 4.340 0.000 0.000 0.213 293 L C 2.571 179.383 176.870 -0.097 0.000 1.100 293 L CA 1.889 56.586 54.840 -0.238 0.000 0.765 293 L CB -0.805 41.068 42.059 -0.310 0.000 0.904 293 L HN 0.252 nan 8.230 nan 0.000 0.437 294 A N -1.467 121.312 122.820 -0.068 0.000 1.841 294 A HA -0.128 4.192 4.320 0.000 0.000 0.214 294 A C 2.228 179.843 177.584 0.051 0.000 1.195 294 A CA 1.926 53.964 52.037 0.001 0.000 0.611 294 A CB -1.000 18.012 19.000 0.020 0.000 0.835 294 A HN 0.193 nan 8.150 nan 0.000 0.443 295 V N 0.061 120.050 119.914 0.126 0.000 2.261 295 V HA -0.084 4.036 4.120 0.000 0.000 0.246 295 V C 0.735 176.922 176.094 0.154 0.000 1.047 295 V CA 2.047 64.458 62.300 0.184 0.000 1.015 295 V CB -0.540 31.509 31.823 0.378 0.000 0.642 295 V HN 0.616 nan 8.190 nan 0.000 0.446 296 D N -1.535 118.958 120.400 0.155 0.000 2.476 296 D HA 0.293 4.933 4.640 0.000 0.000 0.251 296 D C -2.213 174.102 176.300 0.025 0.000 1.291 296 D CA -1.986 52.078 54.000 0.107 0.000 0.939 296 D CB 2.165 43.084 40.800 0.199 0.000 1.221 296 D HN -0.018 nan 8.370 nan 0.000 0.567 297 P HA -0.079 nan 4.420 nan 0.000 0.218 297 P C 0.721 178.081 177.300 0.100 0.000 1.148 297 P CA 0.834 63.956 63.100 0.036 0.000 0.822 297 P CB 0.491 32.204 31.700 0.021 0.000 0.784 298 E N -1.007 119.242 120.200 0.082 0.000 2.502 298 E HA 0.105 4.455 4.350 0.000 0.000 0.194 298 E C 1.739 178.376 176.600 0.062 0.000 1.062 298 E CA 0.238 56.699 56.400 0.102 0.000 0.867 298 E CB -0.624 29.120 29.700 0.073 0.000 0.888 298 E HN 0.176 nan 8.360 nan 0.000 0.510 299 A N 1.976 124.797 122.820 0.003 0.000 1.840 299 A HA -0.000 4.320 4.320 0.000 0.000 0.214 299 A C -1.165 176.317 177.584 -0.171 0.000 1.198 299 A CA 0.412 52.405 52.037 -0.073 0.000 0.608 299 A CB -1.547 17.345 19.000 -0.181 0.000 0.839 299 A HN 0.168 nan 8.150 nan 0.000 0.443 300 P HA 0.168 nan 4.420 nan 0.000 0.267 300 P C 0.212 177.292 177.300 -0.367 0.000 1.200 300 P CA 0.407 63.274 63.100 -0.389 0.000 0.772 300 P CB 0.309 31.670 31.700 -0.565 0.000 0.855 301 T N -1.484 112.932 114.554 -0.229 0.000 2.813 301 T HA 0.111 4.461 4.350 0.000 0.000 0.297 301 T C 1.160 175.814 174.700 -0.077 0.000 1.036 301 T CA -0.465 61.572 62.100 -0.107 0.000 1.044 301 T CB 0.421 69.257 68.868 -0.054 0.000 0.993 301 T HN 0.383 nan 8.240 nan 0.000 0.535 302 E N 0.681 120.922 120.200 0.068 0.000 2.114 302 E HA -0.241 4.109 4.350 0.000 0.000 0.199 302 E C 2.034 178.678 176.600 0.072 0.000 1.008 302 E CA 1.860 58.340 56.400 0.135 0.000 0.810 302 E CB -0.128 29.623 29.700 0.084 0.000 0.739 302 E HN 0.732 nan 8.360 nan 0.000 0.456 303 E N 0.687 120.892 120.200 0.009 0.000 2.107 303 E HA -0.133 4.217 4.350 0.000 0.000 0.191 303 E C 1.825 178.390 176.600 -0.058 0.000 0.982 303 E CA 0.882 57.270 56.400 -0.019 0.000 0.809 303 E CB -0.022 29.664 29.700 -0.024 0.000 0.756 303 E HN 0.294 nan 8.360 nan 0.000 0.459 304 E N -0.221 119.926 120.200 -0.088 0.000 2.051 304 E HA -0.182 4.168 4.350 0.000 0.000 0.192 304 E C 1.959 178.424 176.600 -0.226 0.000 0.991 304 E CA 0.991 57.307 56.400 -0.140 0.000 0.799 304 E CB -0.133 29.503 29.700 -0.107 0.000 0.748 304 E HN 0.351 nan 8.360 nan 0.000 0.449 305 H N 0.171 119.216 119.070 -0.040 0.000 2.353 305 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 305 H C 2.085 177.298 175.328 -0.191 0.000 1.103 305 H CA 1.555 57.569 56.048 -0.057 0.000 1.293 305 H CB -0.421 29.383 29.762 0.069 0.000 1.372 305 H HN 0.224 nan 8.280 nan 0.000 0.501 306 A N 0.716 123.537 122.820 0.001 0.000 1.969 306 A HA -0.154 4.166 4.320 0.000 0.000 0.218 306 A C 2.300 179.811 177.584 -0.122 0.000 1.169 306 A CA 1.365 53.372 52.037 -0.050 0.000 0.635 306 A CB -0.299 18.688 19.000 -0.022 0.000 0.810 306 A HN 0.445 nan 8.150 nan 0.000 0.445 307 Q N -1.537 118.157 119.800 -0.177 0.000 2.389 307 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 307 Q C -0.032 175.790 176.000 -0.297 0.000 0.944 307 Q CA -0.096 55.593 55.803 -0.190 0.000 0.908 307 Q CB 0.238 28.881 28.738 -0.158 0.000 1.002 307 Q HN 0.394 nan 8.270 nan 0.000 0.493 308 R N -0.817 119.352 120.500 -0.551 0.000 3.502 308 R HA -0.202 4.138 4.340 0.000 0.000 0.266 308 R C -0.847 175.069 176.300 -0.639 0.000 1.077 308 R CA 1.005 56.529 56.100 -0.960 0.000 0.718 308 R CB -2.419 27.624 30.300 -0.428 0.000 1.120 308 R HN 0.309 nan 8.270 nan 0.000 0.457 309 A N -1.336 121.214 122.820 -0.450 0.000 2.605 309 A HA 0.684 5.004 4.320 0.000 0.000 0.294 309 A C -0.365 177.184 177.584 -0.058 0.000 1.062 309 A CA -0.183 51.780 52.037 -0.123 0.000 0.682 309 A CB 1.822 20.762 19.000 -0.101 0.000 1.278 309 A HN 0.431 nan 8.150 nan 0.000 0.410 310 V N -1.322 118.596 119.914 0.007 0.000 3.074 310 V HA 0.942 5.062 4.120 0.000 0.000 0.314 310 V C 0.267 176.363 176.094 0.004 0.000 1.117 310 V CA -0.152 62.155 62.300 0.011 0.000 1.014 310 V CB 1.292 33.144 31.823 0.048 0.000 1.057 310 V HN 1.719 nan 8.190 nan 0.000 0.438 311 T N -1.115 113.441 114.554 0.005 0.000 2.899 311 T HA 0.272 4.622 4.350 0.000 0.000 0.295 311 T C 0.903 175.620 174.700 0.028 0.000 1.033 311 T CA 0.470 62.571 62.100 0.002 0.000 1.084 311 T CB 1.157 70.019 68.868 -0.011 0.000 0.979 311 T HN 1.088 nan 8.240 nan 0.000 0.532 312 K N 2.011 122.421 120.400 0.017 0.000 2.001 312 K HA -0.082 4.238 4.320 0.000 0.000 0.214 312 K C -0.684 175.923 176.600 0.013 0.000 1.050 312 K CA 1.524 57.841 56.287 0.050 0.000 0.934 312 K CB -1.257 31.261 32.500 0.031 0.000 0.718 312 K HN 0.500 nan 8.250 nan 0.000 0.443 313 P HA -0.221 nan 4.420 nan 0.000 0.216 313 P C 0.984 178.123 177.300 -0.268 0.000 1.153 313 P CA 1.582 64.427 63.100 -0.425 0.000 0.858 313 P CB -0.119 31.340 31.700 -0.402 0.000 0.789 314 R N -0.442 120.007 120.500 -0.086 0.000 2.073 314 R HA -0.205 4.135 4.340 0.000 0.000 0.234 314 R C 2.496 178.843 176.300 0.079 0.000 1.134 314 R CA 1.548 57.646 56.100 -0.004 0.000 0.952 314 R CB -1.945 28.362 30.300 0.012 0.000 0.850 314 R HN 0.098 nan 8.270 nan 0.000 0.433 315 Y N 0.226 120.533 120.300 0.012 0.000 2.181 315 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 315 Y C 1.826 177.857 175.900 0.218 0.000 1.146 315 Y CA 2.091 60.260 58.100 0.115 0.000 1.164 315 Y CB -0.066 38.435 38.460 0.069 0.000 0.982 315 Y HN 0.052 nan 8.280 nan 0.000 0.515 316 M N 0.011 119.657 119.600 0.077 0.000 2.175 316 M HA -0.213 4.267 4.480 0.000 0.000 0.264 316 M C 2.111 178.411 176.300 0.000 0.000 1.063 316 M CA 1.589 56.904 55.300 0.024 0.000 1.119 316 M CB -1.295 31.376 32.600 0.118 0.000 1.377 316 M HN 0.395 nan 8.290 nan 0.000 0.415 317 Q N -1.134 118.666 119.800 -0.000 0.000 2.084 317 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 317 Q C 1.938 177.976 176.000 0.064 0.000 0.978 317 Q CA 1.890 57.734 55.803 0.068 0.000 0.844 317 Q CB -0.335 28.447 28.738 0.073 0.000 0.898 317 Q HN 0.681 nan 8.270 nan 0.000 0.426 318 W N 1.201 122.422 121.300 -0.131 0.000 2.381 318 W HA -0.180 4.480 4.660 0.000 0.000 0.301 318 W C 2.143 178.556 176.519 -0.177 0.000 1.205 318 W CA 1.312 58.575 57.345 -0.137 0.000 1.285 318 W CB -0.060 29.312 29.460 -0.147 0.000 1.133 318 W HN -0.070 nan 8.180 nan 0.000 0.521 319 R N 0.889 121.103 120.500 -0.476 0.000 2.096 319 R HA -0.175 4.165 4.340 0.000 0.000 0.235 319 R C 2.077 178.118 176.300 -0.432 0.000 1.127 319 R CA 2.325 58.012 56.100 -0.688 0.000 0.968 319 R CB -0.579 29.432 30.300 -0.482 0.000 0.861 319 R HN 0.332 nan 8.270 nan 0.000 0.440 320 E N -1.570 118.485 120.200 -0.240 0.000 2.153 320 E HA -0.094 4.256 4.350 0.000 0.000 0.194 320 E C 1.721 178.208 176.600 -0.187 0.000 0.988 320 E CA 1.165 57.469 56.400 -0.160 0.000 0.811 320 E CB -0.113 29.556 29.700 -0.052 0.000 0.746 320 E HN 0.596 nan 8.360 nan 0.000 0.466 321 G N 1.105 109.773 108.800 -0.220 0.000 2.539 321 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 321 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 321 G C 1.621 176.377 174.900 -0.239 0.000 1.141 321 G CA 0.343 45.337 45.100 -0.176 0.000 0.806 321 G HN 0.327 nan 8.290 nan 0.000 0.533 322 I N -0.208 120.120 120.570 -0.404 0.000 3.427 322 I HA 0.268 4.438 4.170 0.000 0.000 0.288 322 I C 1.470 177.417 176.117 -0.284 0.000 1.249 322 I CA 0.218 61.295 61.300 -0.371 0.000 1.421 322 I CB 0.062 37.721 38.000 -0.568 0.000 1.086 322 I HN 0.121 nan 8.210 nan 0.000 0.448 323 S N 1.231 116.757 115.700 -0.291 0.000 2.666 323 S HA 0.287 4.757 4.470 0.000 0.000 0.279 323 S C 1.200 175.676 174.600 -0.207 0.000 1.149 323 S CA 0.034 58.103 58.200 -0.218 0.000 1.020 323 S CB 0.989 64.062 63.200 -0.212 0.000 1.127 323 S HN 0.385 nan 8.310 nan 0.000 0.537 324 S N -0.069 115.488 115.700 -0.237 0.000 2.603 324 S HA 0.054 4.524 4.470 0.000 0.000 0.220 324 S C 1.601 176.009 174.600 -0.321 0.000 0.967 324 S CA 0.390 58.405 58.200 -0.307 0.000 0.920 324 S CB -0.765 62.150 63.200 -0.474 0.000 0.773 324 S HN 0.561 nan 8.310 nan 0.000 0.529 325 S N 2.465 118.017 115.700 -0.248 0.000 2.359 325 S HA -0.131 4.339 4.470 0.000 0.000 0.224 325 S C 2.020 176.545 174.600 -0.125 0.000 1.035 325 S CA 2.010 60.100 58.200 -0.183 0.000 1.018 325 S CB -0.953 62.171 63.200 -0.127 0.000 0.876 325 S HN 0.709 nan 8.310 nan 0.000 0.448 326 T N 1.960 116.454 114.554 -0.100 0.000 2.737 326 T HA -0.095 4.255 4.350 0.000 0.000 0.265 326 T C 2.366 177.044 174.700 -0.038 0.000 1.038 326 T CA 1.816 63.891 62.100 -0.042 0.000 1.144 326 T CB -0.670 68.183 68.868 -0.025 0.000 0.866 326 T HN 0.756 nan 8.240 nan 0.000 0.434 327 T N 0.418 114.928 114.554 -0.073 0.000 2.937 327 T HA 0.199 4.549 4.350 0.000 0.000 0.260 327 T C 1.841 176.505 174.700 -0.060 0.000 1.051 327 T CA 0.553 62.619 62.100 -0.057 0.000 1.141 327 T CB -0.280 68.547 68.868 -0.067 0.000 0.879 327 T HN 0.279 nan 8.240 nan 0.000 0.459 328 L N 0.025 121.169 121.223 -0.132 0.000 2.609 328 L HA 0.469 4.809 4.340 0.000 0.000 0.230 328 L C 1.976 178.824 176.870 -0.038 0.000 1.087 328 L CA 0.334 55.099 54.840 -0.125 0.000 0.874 328 L CB -0.026 41.835 42.059 -0.330 0.000 1.114 328 L HN 0.563 nan 8.230 nan 0.000 0.488 329 G N 1.414 110.170 108.800 -0.074 0.000 2.143 329 G HA2 -0.311 3.649 3.960 0.000 0.000 0.249 329 G HA3 -0.311 3.649 3.960 0.000 0.000 0.249 329 G C 0.019 174.979 174.900 0.101 0.000 0.981 329 G CA 0.458 45.576 45.100 0.030 0.000 0.665 329 G HN 0.392 nan 8.290 nan 0.000 0.528 330 F N -1.689 118.218 119.950 -0.071 0.000 2.741 330 F HA 0.892 5.419 4.527 -0.000 0.000 0.313 330 F C -0.641 175.119 175.800 -0.067 0.000 1.153 330 F CA -1.287 56.661 58.000 -0.086 0.000 0.931 330 F CB 0.784 39.734 39.000 -0.084 0.000 1.335 330 F HN 0.472 nan 8.300 nan 0.000 0.460 331 R N 1.049 121.571 120.500 0.036 0.000 2.710 331 R HA 0.753 5.093 4.340 0.000 0.000 0.270 331 R C -2.107 174.225 176.300 0.053 0.000 1.021 331 R CA -1.004 55.056 56.100 -0.065 0.000 0.889 331 R CB 1.928 32.151 30.300 -0.129 0.000 1.243 331 R HN 0.758 nan 8.270 nan 0.000 0.464 332 I N 2.283 122.821 120.570 -0.053 0.000 2.416 332 I HA 0.079 4.249 4.170 0.000 0.000 0.288 332 I C 0.981 176.983 176.117 -0.193 0.000 1.051 332 I CA -0.109 61.050 61.300 -0.236 0.000 1.375 332 I CB 1.285 38.946 38.000 -0.565 0.000 1.407 332 I HN 0.710 nan 8.210 nan 0.000 0.516 333 E N 4.166 124.270 120.200 -0.159 0.000 2.244 333 E HA 0.257 4.607 4.350 0.000 0.000 0.196 333 E C 0.715 177.346 176.600 0.051 0.000 0.939 333 E CA 0.146 56.531 56.400 -0.025 0.000 0.884 333 E CB 0.862 30.553 29.700 -0.015 0.000 0.850 333 E HN 0.822 nan 8.360 nan 0.000 0.481 334 G N 0.540 109.286 108.800 -0.090 0.000 2.579 334 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 334 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 334 G C -1.491 173.322 174.900 -0.146 0.000 1.484 334 G CA -0.742 44.369 45.100 0.019 0.000 0.813 334 G HN -0.036 nan 8.290 nan 0.000 0.515 335 I N 0.333 120.899 120.570 -0.007 0.000 2.582 335 I HA 0.485 4.655 4.170 0.000 0.000 0.292 335 I C -0.402 175.731 176.117 0.027 0.000 1.066 335 I CA -0.792 60.463 61.300 -0.075 0.000 1.053 335 I CB 2.672 40.640 38.000 -0.053 0.000 1.241 335 I HN 0.256 nan 8.210 nan 0.000 0.421 336 K N 5.223 125.639 120.400 0.027 0.000 2.385 336 K HA 0.683 5.003 4.320 0.000 0.000 0.248 336 K C -1.195 175.440 176.600 0.058 0.000 0.955 336 K CA -0.945 55.362 56.287 0.032 0.000 0.816 336 K CB 2.863 35.361 32.500 -0.003 0.000 1.250 336 K HN 0.431 nan 8.250 nan 0.000 0.434 337 K N -0.013 120.408 120.400 0.036 0.000 2.409 337 K HA 0.494 4.814 4.320 0.000 0.000 0.252 337 K C 0.118 176.720 176.600 0.003 0.000 1.036 337 K CA -0.768 55.532 56.287 0.023 0.000 0.871 337 K CB 1.758 34.278 32.500 0.033 0.000 1.374 337 K HN 0.574 nan 8.250 nan 0.000 0.459 338 A N 0.394 123.211 122.820 -0.005 0.000 2.030 338 A HA -0.111 4.209 4.320 0.000 0.000 0.215 338 A C 1.630 179.210 177.584 -0.006 0.000 1.164 338 A CA 1.298 53.333 52.037 -0.004 0.000 0.697 338 A CB -0.394 18.607 19.000 0.001 0.000 0.827 338 A HN 0.969 nan 8.150 nan 0.000 0.457 339 D N 0.090 120.487 120.400 -0.006 0.000 2.311 339 D HA -0.184 4.456 4.640 0.000 0.000 0.204 339 D C 1.415 177.716 176.300 0.001 0.000 1.000 339 D CA 2.356 56.353 54.000 -0.003 0.000 0.910 339 D CB -0.433 40.370 40.800 0.006 0.000 0.900 339 D HN 0.798 nan 8.370 nan 0.000 0.463 340 G N -0.427 108.375 108.800 0.004 0.000 2.259 340 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 340 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 340 G C 0.350 175.255 174.900 0.008 0.000 1.001 340 G CA 0.721 45.823 45.100 0.003 0.000 0.627 340 G HN 0.949 nan 8.290 nan 0.000 0.501 341 S N 0.484 116.193 115.700 0.015 0.000 2.528 341 S HA 0.568 5.038 4.470 0.000 0.000 0.277 341 S C 0.520 175.138 174.600 0.029 0.000 1.297 341 S CA 0.292 58.504 58.200 0.020 0.000 1.052 341 S CB 0.907 64.121 63.200 0.023 0.000 0.917 341 S HN 1.853 nan 8.310 nan 0.000 0.492 342 C N 1.993 121.308 119.300 0.025 0.000 2.707 342 C HA 0.939 5.399 4.460 0.000 0.000 0.313 342 C C -0.216 174.794 174.990 0.034 0.000 1.209 342 C CA -0.608 58.431 59.018 0.034 0.000 1.635 342 C CB 1.000 28.753 27.740 0.022 0.000 2.206 342 C HN 0.939 nan 8.230 nan 0.000 0.485 343 S N 0.159 115.898 115.700 0.066 0.000 2.548 343 S HA 0.716 5.186 4.470 0.000 0.000 0.276 343 S C 0.192 174.863 174.600 0.118 0.000 1.129 343 S CA 0.289 58.509 58.200 0.035 0.000 0.931 343 S CB 1.511 64.702 63.200 -0.015 0.000 1.068 343 S HN 1.442 nan 8.310 nan 0.000 0.480 344 T N -0.020 114.544 114.554 0.016 0.000 3.228 344 T HA 0.266 4.616 4.350 0.000 0.000 0.278 344 T C -0.051 174.602 174.700 -0.077 0.000 1.014 344 T CA -0.277 61.881 62.100 0.097 0.000 0.904 344 T CB -0.054 68.856 68.868 0.071 0.000 1.110 344 T HN 0.442 nan 8.240 nan 0.000 0.541 345 D N 1.004 121.114 120.400 -0.485 0.000 2.994 345 D HA 0.227 4.867 4.640 0.000 0.000 0.240 345 D C -0.563 175.249 176.300 -0.813 0.000 1.195 345 D CA -0.940 52.738 54.000 -0.538 0.000 0.957 345 D CB -0.808 39.727 40.800 -0.442 0.000 1.105 345 D HN 0.422 nan 8.370 nan 0.000 0.477 346 F N -0.179 119.738 119.950 -0.056 0.000 2.775 346 F HA 0.305 4.832 4.527 -0.000 0.000 0.313 346 F C 1.789 177.535 175.800 -0.091 0.000 1.121 346 F CA -0.482 57.472 58.000 -0.076 0.000 1.206 346 F CB 0.437 39.382 39.000 -0.092 0.000 1.052 346 F HN -0.045 nan 8.300 nan 0.000 0.524 347 K N 0.042 120.443 120.400 0.002 0.000 2.283 347 K HA -0.053 4.267 4.320 0.000 0.000 0.202 347 K C 1.355 177.882 176.600 -0.122 0.000 1.048 347 K CA 1.669 57.918 56.287 -0.063 0.000 0.948 347 K CB -0.105 32.358 32.500 -0.063 0.000 0.742 347 K HN 0.258 nan 8.250 nan 0.000 0.458 348 T N -2.253 112.252 114.554 -0.081 0.000 3.215 348 T HA 0.122 4.472 4.350 0.000 0.000 0.271 348 T C 0.178 174.846 174.700 -0.054 0.000 1.012 348 T CA -0.562 61.482 62.100 -0.092 0.000 0.899 348 T CB 0.410 69.237 68.868 -0.069 0.000 1.089 348 T HN -0.236 nan 8.240 nan 0.000 0.552 349 T N 2.661 117.204 114.554 -0.017 0.000 2.727 349 T HA 0.406 4.756 4.350 0.000 0.000 0.295 349 T C 0.796 175.459 174.700 -0.061 0.000 0.915 349 T CA -0.465 61.641 62.100 0.010 0.000 1.066 349 T CB 1.496 70.432 68.868 0.113 0.000 0.891 349 T HN 0.453 nan 8.240 nan 0.000 0.516 350 R N 2.493 122.951 120.500 -0.069 0.000 2.840 350 R HA 0.147 4.487 4.340 0.000 0.000 0.173 350 R C 1.041 177.285 176.300 -0.093 0.000 0.791 350 R CA 0.073 56.108 56.100 -0.109 0.000 1.069 350 R CB 0.085 30.322 30.300 -0.105 0.000 1.537 350 R HN 0.602 nan 8.270 nan 0.000 0.609 351 S N 0.527 116.196 115.700 -0.052 0.000 2.579 351 S HA 0.051 4.521 4.470 0.000 0.000 0.275 351 S C 0.961 175.551 174.600 -0.017 0.000 1.345 351 S CA -0.421 57.760 58.200 -0.033 0.000 1.031 351 S CB 1.520 64.712 63.200 -0.013 0.000 0.892 351 S HN 0.443 nan 8.310 nan 0.000 0.529 352 R N 0.806 121.303 120.500 -0.005 0.000 2.103 352 R HA -0.178 4.162 4.340 0.000 0.000 0.242 352 R C 1.991 178.320 176.300 0.049 0.000 1.142 352 R CA 2.070 58.186 56.100 0.028 0.000 0.960 352 R CB -0.423 29.893 30.300 0.028 0.000 0.858 352 R HN 0.856 nan 8.270 nan 0.000 0.439 353 E N 0.379 120.600 120.200 0.034 0.000 2.107 353 E HA -0.150 4.200 4.350 0.000 0.000 0.191 353 E C 1.939 178.570 176.600 0.051 0.000 0.982 353 E CA 1.369 57.794 56.400 0.041 0.000 0.809 353 E CB 0.050 29.767 29.700 0.028 0.000 0.756 353 E HN 0.391 nan 8.360 nan 0.000 0.459 354 Q N -0.476 119.348 119.800 0.040 0.000 2.096 354 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 354 Q C 2.211 178.254 176.000 0.071 0.000 0.982 354 Q CA 1.744 57.576 55.803 0.048 0.000 0.850 354 Q CB -0.074 28.681 28.738 0.030 0.000 0.901 354 Q HN 0.206 nan 8.270 nan 0.000 0.422 355 V N 1.204 121.167 119.914 0.081 0.000 2.295 355 V HA -0.276 3.844 4.120 0.000 0.000 0.246 355 V C 2.223 178.457 176.094 0.233 0.000 1.049 355 V CA 1.666 64.055 62.300 0.149 0.000 1.024 355 V CB -0.607 31.344 31.823 0.213 0.000 0.648 355 V HN 0.384 nan 8.190 nan 0.000 0.447 356 L N -0.128 121.204 121.223 0.181 0.000 2.013 356 L HA -0.265 4.075 4.340 0.000 0.000 0.212 356 L C 2.794 179.763 176.870 0.165 0.000 1.073 356 L CA 1.980 56.918 54.840 0.165 0.000 0.753 356 L CB -0.339 41.773 42.059 0.088 0.000 0.890 356 L HN 0.194 nan 8.230 nan 0.000 0.432 357 R N -1.015 119.555 120.500 0.117 0.000 2.120 357 R HA -0.131 4.209 4.340 0.000 0.000 0.234 357 R C 2.079 178.441 176.300 0.102 0.000 1.123 357 R CA 1.503 57.663 56.100 0.099 0.000 0.975 357 R CB -0.374 29.971 30.300 0.076 0.000 0.866 357 R HN 0.352 nan 8.270 nan 0.000 0.446 358 V N 0.286 120.247 119.914 0.078 0.000 2.307 358 V HA -0.232 3.888 4.120 0.000 0.000 0.245 358 V C 1.899 177.955 176.094 -0.063 0.000 1.045 358 V CA 1.733 64.022 62.300 -0.018 0.000 1.024 358 V CB -0.534 31.180 31.823 -0.181 0.000 0.651 358 V HN 0.154 nan 8.190 nan 0.000 0.449 359 F N 0.596 120.534 119.950 -0.020 0.000 2.171 359 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 359 F C 2.521 178.383 175.800 0.104 0.000 1.090 359 F CA 1.991 60.007 58.000 0.026 0.000 1.293 359 F CB -0.374 38.586 39.000 -0.067 0.000 1.013 359 F HN 0.206 nan 8.300 nan 0.000 0.486 360 E N 0.402 120.748 120.200 0.243 0.000 2.058 360 E HA -0.291 4.059 4.350 0.000 0.000 0.194 360 E C 2.168 178.851 176.600 0.139 0.000 0.997 360 E CA 1.663 58.157 56.400 0.156 0.000 0.801 360 E CB -0.215 29.551 29.700 0.110 0.000 0.746 360 E HN 0.521 nan 8.360 nan 0.000 0.450 361 E N -0.776 119.508 120.200 0.140 0.000 2.106 361 E HA -0.172 4.178 4.350 0.000 0.000 0.192 361 E C 1.839 178.551 176.600 0.187 0.000 0.984 361 E CA 0.839 57.321 56.400 0.135 0.000 0.806 361 E CB -0.168 29.606 29.700 0.123 0.000 0.750 361 E HN 0.301 nan 8.360 nan 0.000 0.458 362 F N 0.817 120.796 119.950 0.048 0.000 2.146 362 F HA -0.157 4.370 4.527 0.000 0.000 0.298 362 F C 2.041 177.976 175.800 0.225 0.000 1.096 362 F CA 1.524 59.578 58.000 0.091 0.000 1.275 362 F CB -0.298 38.676 39.000 -0.044 0.000 1.008 362 F HN -0.022 nan 8.300 nan 0.000 0.480 363 V N -1.436 118.516 119.914 0.063 0.000 3.129 363 V HA 0.040 4.160 4.120 0.000 0.000 0.259 363 V C 0.797 176.848 176.094 -0.071 0.000 1.116 363 V CA 0.827 63.035 62.300 -0.154 0.000 1.127 363 V CB -1.149 30.626 31.823 -0.079 0.000 0.742 363 V HN 0.520 nan 8.190 nan 0.000 0.474 364 Q N 0.885 120.696 119.800 0.019 0.000 2.435 364 Q HA -0.196 4.144 4.340 0.000 0.000 0.312 364 Q C 1.129 177.138 176.000 0.016 0.000 1.333 364 Q CA 0.801 56.624 55.803 0.033 0.000 0.883 364 Q CB -2.181 26.585 28.738 0.046 0.000 1.170 364 Q HN 1.484 nan 8.270 nan 0.000 0.443 365 G N -0.195 108.609 108.800 0.006 0.000 2.155 365 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 365 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 365 G C -0.288 174.595 174.900 -0.029 0.000 0.983 365 G CA 0.116 45.214 45.100 -0.004 0.000 0.676 365 G HN 0.533 nan 8.290 nan 0.000 0.528 366 D N 0.467 120.834 120.400 -0.055 0.000 2.393 366 D HA 0.407 5.047 4.640 0.000 0.000 0.232 366 D C 1.454 177.683 176.300 -0.118 0.000 1.192 366 D CA -0.318 53.630 54.000 -0.086 0.000 0.882 366 D CB 0.543 41.294 40.800 -0.082 0.000 1.038 366 D HN 0.412 nan 8.370 nan 0.000 0.499 367 E N 2.107 122.239 120.200 -0.113 0.000 2.150 367 E HA -0.169 4.181 4.350 0.000 0.000 0.193 367 E C 1.512 178.040 176.600 -0.121 0.000 0.985 367 E CA 0.793 57.134 56.400 -0.100 0.000 0.814 367 E CB 0.189 29.837 29.700 -0.086 0.000 0.752 367 E HN 0.641 nan 8.360 nan 0.000 0.466 368 E N 0.400 120.498 120.200 -0.170 0.000 2.072 368 E HA -0.131 4.219 4.350 0.000 0.000 0.190 368 E C 1.884 178.390 176.600 -0.157 0.000 0.982 368 E CA 0.880 57.182 56.400 -0.164 0.000 0.803 368 E CB 0.138 29.700 29.700 -0.231 0.000 0.755 368 E HN 0.070 nan 8.360 nan 0.000 0.453 369 V N 1.307 121.099 119.914 -0.204 0.000 2.287 369 V HA -0.252 3.868 4.120 0.000 0.000 0.248 369 V C 2.448 178.330 176.094 -0.353 0.000 1.053 369 V CA 1.653 63.733 62.300 -0.367 0.000 1.027 369 V CB -0.515 30.983 31.823 -0.543 0.000 0.646 369 V HN 0.368 nan 8.190 nan 0.000 0.447 370 L N 0.190 121.309 121.223 -0.173 0.000 2.093 370 L HA -0.123 4.217 4.340 0.000 0.000 0.208 370 L C 2.539 179.420 176.870 0.018 0.000 1.085 370 L CA 2.042 56.879 54.840 -0.005 0.000 0.755 370 L CB -0.779 41.281 42.059 0.002 0.000 0.904 370 L HN 0.221 nan 8.230 nan 0.000 0.435 371 R N -0.768 119.710 120.500 -0.037 0.000 2.075 371 R HA -0.142 4.198 4.340 0.000 0.000 0.232 371 R C 2.429 178.724 176.300 -0.009 0.000 1.126 371 R CA 1.445 57.531 56.100 -0.024 0.000 0.963 371 R CB -0.134 30.139 30.300 -0.045 0.000 0.858 371 R HN 0.321 nan 8.270 nan 0.000 0.435 372 R N -0.818 119.658 120.500 -0.039 0.000 2.073 372 R HA -0.160 4.180 4.340 0.000 0.000 0.234 372 R C 2.244 178.589 176.300 0.075 0.000 1.134 372 R CA 1.743 57.829 56.100 -0.024 0.000 0.952 372 R CB -0.511 29.742 30.300 -0.079 0.000 0.850 372 R HN 0.253 nan 8.270 nan 0.000 0.433 373 Y N 1.038 121.365 120.300 0.045 0.000 2.151 373 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 373 Y C 2.197 178.118 175.900 0.035 0.000 1.166 373 Y CA 0.937 59.095 58.100 0.097 0.000 1.163 373 Y CB -0.644 37.952 38.460 0.227 0.000 0.974 373 Y HN 0.036 nan 8.280 nan 0.000 0.511 374 L N -0.455 120.869 121.223 0.169 0.000 2.056 374 L HA -0.236 4.104 4.340 0.000 0.000 0.207 374 L C 2.148 179.030 176.870 0.020 0.000 1.078 374 L CA 1.112 55.988 54.840 0.060 0.000 0.749 374 L CB -0.465 41.608 42.059 0.022 0.000 0.901 374 L HN 0.170 nan 8.230 nan 0.000 0.433 375 N N -0.081 118.628 118.700 0.016 0.000 2.104 375 N HA -0.223 4.517 4.740 0.000 0.000 0.190 375 N C 1.929 177.422 175.510 -0.029 0.000 1.024 375 N CA 1.109 54.152 53.050 -0.012 0.000 0.853 375 N CB -0.276 38.200 38.487 -0.017 0.000 1.008 375 N HN 0.152 nan 8.380 nan 0.000 0.424 376 R N 1.173 121.659 120.500 -0.023 0.000 2.075 376 R HA 0.118 4.458 4.340 0.000 0.000 0.232 376 R C 2.077 178.316 176.300 -0.102 0.000 1.126 376 R CA 0.921 56.973 56.100 -0.080 0.000 0.963 376 R CB -0.710 29.528 30.300 -0.104 0.000 0.858 376 R HN 0.212 nan 8.270 nan 0.000 0.435 377 L N 0.409 121.587 121.223 -0.075 0.000 2.093 377 L HA -0.159 4.181 4.340 0.000 0.000 0.208 377 L C 2.488 179.313 176.870 -0.076 0.000 1.085 377 L CA 1.171 55.954 54.840 -0.094 0.000 0.755 377 L CB -0.553 41.464 42.059 -0.071 0.000 0.904 377 L HN 0.258 nan 8.230 nan 0.000 0.435 378 Q N -0.109 119.658 119.800 -0.054 0.000 2.096 378 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 378 Q C 2.175 178.143 176.000 -0.054 0.000 0.982 378 Q CA 1.541 57.317 55.803 -0.046 0.000 0.850 378 Q CB -0.329 28.389 28.738 -0.034 0.000 0.901 378 Q HN 0.537 nan 8.270 nan 0.000 0.422 379 Q N 0.633 120.395 119.800 -0.065 0.000 2.123 379 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 379 Q C 2.074 178.021 176.000 -0.089 0.000 0.966 379 Q CA 0.700 56.462 55.803 -0.070 0.000 0.845 379 Q CB -0.038 28.657 28.738 -0.072 0.000 0.907 379 Q HN 0.410 nan 8.270 nan 0.000 0.439 380 I N 0.499 121.003 120.570 -0.111 0.000 2.202 380 I HA -0.277 3.894 4.170 0.000 0.000 0.242 380 I C 2.827 178.863 176.117 -0.136 0.000 1.091 380 I CA 1.249 62.469 61.300 -0.134 0.000 1.368 380 I CB -0.319 37.590 38.000 -0.151 0.000 1.058 380 I HN 0.191 nan 8.210 nan 0.000 0.410 381 R N 1.083 121.522 120.500 -0.102 0.000 2.091 381 R HA -0.221 4.119 4.340 0.000 0.000 0.238 381 R C 1.859 178.113 176.300 -0.076 0.000 1.136 381 R CA 2.189 58.239 56.100 -0.084 0.000 0.959 381 R CB -0.213 30.062 30.300 -0.042 0.000 0.856 381 R HN 0.301 nan 8.270 nan 0.000 0.437 382 D N -0.411 119.953 120.400 -0.060 0.000 2.097 382 D HA -0.131 4.509 4.640 0.000 0.000 0.195 382 D C 1.826 178.097 176.300 -0.049 0.000 0.989 382 D CA 1.979 55.954 54.000 -0.041 0.000 0.827 382 D CB -0.579 40.201 40.800 -0.034 0.000 0.966 382 D HN 0.303 nan 8.370 nan 0.000 0.456 383 T N 1.422 115.931 114.554 -0.075 0.000 2.684 383 T HA -0.108 4.242 4.350 0.000 0.000 0.267 383 T C 2.288 176.920 174.700 -0.113 0.000 1.036 383 T CA 0.656 62.706 62.100 -0.083 0.000 1.148 383 T CB -0.458 68.349 68.868 -0.101 0.000 0.863 383 T HN 0.112 nan 8.240 nan 0.000 0.436 384 L N 0.710 121.800 121.223 -0.222 0.000 2.043 384 L HA -0.145 4.195 4.340 0.000 0.000 0.212 384 L C 2.670 179.481 176.870 -0.098 0.000 1.075 384 L CA 1.497 56.084 54.840 -0.421 0.000 0.752 384 L CB -0.572 40.993 42.059 -0.824 0.000 0.891 384 L HN 0.341 nan 8.230 nan 0.000 0.432 385 E N -0.713 119.474 120.200 -0.021 0.000 2.418 385 E HA -0.131 4.219 4.350 0.000 0.000 0.197 385 E C 1.716 178.374 176.600 0.097 0.000 1.026 385 E CA 1.134 57.590 56.400 0.092 0.000 0.862 385 E CB 0.224 29.962 29.700 0.063 0.000 0.799 385 E HN 0.529 nan 8.360 nan 0.000 0.518 386 V N -2.704 117.247 119.914 0.062 0.000 3.477 386 V HA 0.189 4.309 4.120 0.000 0.000 0.297 386 V C 0.643 176.785 176.094 0.081 0.000 1.433 386 V CA -0.461 61.878 62.300 0.064 0.000 1.052 386 V CB 0.897 32.740 31.823 0.034 0.000 0.895 386 V HN -0.010 nan 8.190 nan 0.000 0.438 387 S N 1.281 117.041 115.700 0.100 0.000 2.516 387 S HA 0.138 4.608 4.470 0.000 0.000 0.282 387 S C 1.155 175.866 174.600 0.187 0.000 1.286 387 S CA -0.103 58.174 58.200 0.129 0.000 1.066 387 S CB 0.710 63.992 63.200 0.135 0.000 0.884 387 S HN 0.557 nan 8.310 nan 0.000 0.491 388 E N 3.939 124.234 120.200 0.158 0.000 2.072 388 E HA -0.114 4.236 4.350 0.000 0.000 0.191 388 E C 1.463 178.198 176.600 0.225 0.000 0.985 388 E CA 0.987 57.481 56.400 0.157 0.000 0.801 388 E CB -0.357 29.413 29.700 0.118 0.000 0.750 388 E HN 0.900 nan 8.360 nan 0.000 0.452 389 F N 1.028 121.046 119.950 0.113 0.000 2.065 389 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 389 F C 2.251 178.229 175.800 0.297 0.000 1.112 389 F CA 1.589 59.683 58.000 0.156 0.000 1.212 389 F CB -0.401 38.549 39.000 -0.083 0.000 0.975 389 F HN -0.016 nan 8.300 nan 0.000 0.476 390 F N 2.134 122.209 119.950 0.208 0.000 2.134 390 F HA -0.169 4.358 4.527 0.000 0.000 0.299 390 F C 2.703 178.614 175.800 0.186 0.000 1.097 390 F CA 2.061 60.110 58.000 0.083 0.000 1.264 390 F CB -0.613 38.373 39.000 -0.024 0.000 1.001 390 F HN 0.047 nan 8.300 nan 0.000 0.479 391 R N 0.941 121.539 120.500 0.164 0.000 2.189 391 R HA -0.106 4.234 4.340 0.000 0.000 0.218 391 R C 1.793 178.060 176.300 -0.055 0.000 1.074 391 R CA 1.506 57.638 56.100 0.054 0.000 0.991 391 R CB -0.788 29.558 30.300 0.077 0.000 0.883 391 R HN 0.421 nan 8.270 nan 0.000 0.457 392 R N -0.009 120.454 120.500 -0.062 0.000 2.393 392 R HA 0.208 4.548 4.340 0.000 0.000 0.244 392 R C -0.772 175.240 176.300 -0.479 0.000 0.920 392 R CA -0.270 55.701 56.100 -0.215 0.000 1.076 392 R CB 0.109 30.295 30.300 -0.191 0.000 1.119 392 R HN 0.244 nan 8.270 nan 0.000 0.524 393 H N 0.078 118.960 119.070 -0.314 0.000 2.690 393 H HA 0.255 4.811 4.556 0.000 0.000 0.368 393 H C -1.457 173.779 175.328 -0.153 0.000 1.150 393 H CA -0.875 54.988 56.048 -0.309 0.000 1.174 393 H CB 1.911 31.289 29.762 -0.639 0.000 1.684 393 H HN 0.127 nan 8.280 nan 0.000 0.538 394 E N 2.322 122.539 120.200 0.029 0.000 2.130 394 E HA 0.302 4.652 4.350 0.000 0.000 0.284 394 E C -1.027 175.654 176.600 0.135 0.000 1.018 394 E CA -0.538 55.895 56.400 0.055 0.000 0.817 394 E CB 0.572 30.276 29.700 0.007 0.000 1.078 394 E HN 0.326 nan 8.360 nan 0.000 0.396 395 V N 7.247 127.276 119.914 0.191 0.000 2.277 395 V HA 0.287 4.407 4.120 0.000 0.000 0.269 395 V C -0.131 176.114 176.094 0.252 0.000 1.036 395 V CA -0.593 61.870 62.300 0.272 0.000 0.821 395 V CB 0.356 32.381 31.823 0.336 0.000 1.052 395 V HN 0.630 nan 8.190 nan 0.000 0.462 396 I N 3.200 123.865 120.570 0.158 0.000 2.474 396 I HA 0.617 4.787 4.170 0.000 0.000 0.294 396 I C 1.144 177.304 176.117 0.073 0.000 1.005 396 I CA 0.049 61.391 61.300 0.069 0.000 1.113 396 I CB 1.260 39.244 38.000 -0.027 0.000 1.289 396 I HN 0.739 nan 8.210 nan 0.000 0.436 397 G N 4.410 113.236 108.800 0.044 0.000 2.179 397 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 397 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 397 G C 0.328 175.236 174.900 0.012 0.000 0.977 397 G CA 0.506 45.625 45.100 0.032 0.000 0.641 397 G HN 0.843 nan 8.290 nan 0.000 0.533 398 S N -0.785 114.931 115.700 0.027 0.000 2.669 398 S HA 0.846 5.316 4.470 0.000 0.000 0.270 398 S C 0.167 174.760 174.600 -0.012 0.000 1.225 398 S CA 0.519 58.687 58.200 -0.054 0.000 0.991 398 S CB 2.249 65.424 63.200 -0.041 0.000 0.987 398 S HN 0.818 nan 8.310 nan 0.000 0.552 399 S N 0.076 115.746 115.700 -0.051 0.000 2.632 399 S HA 0.592 5.062 4.470 0.000 0.000 0.289 399 S C -1.031 173.569 174.600 -0.000 0.000 1.115 399 S CA -0.819 57.370 58.200 -0.018 0.000 0.889 399 S CB 0.984 64.172 63.200 -0.020 0.000 1.116 399 S HN 0.671 nan 8.310 nan 0.000 0.486 400 L N 2.168 123.391 121.223 0.001 0.000 2.296 400 L HA 0.533 4.873 4.340 0.000 0.000 0.286 400 L C -1.109 175.743 176.870 -0.030 0.000 1.023 400 L CA -0.677 54.129 54.840 -0.056 0.000 0.812 400 L CB 1.230 43.200 42.059 -0.149 0.000 1.223 400 L HN 0.409 nan 8.230 nan 0.000 0.421 401 L N 4.276 125.481 121.223 -0.030 0.000 2.265 401 L HA 0.484 4.824 4.340 0.000 0.000 0.289 401 L C -0.901 175.986 176.870 0.029 0.000 1.033 401 L CA 0.196 55.072 54.840 0.061 0.000 0.814 401 L CB 0.546 42.665 42.059 0.101 0.000 1.203 401 L HN 0.192 nan 8.230 nan 0.000 0.423 402 F N 4.790 124.755 119.950 0.024 0.000 2.411 402 F HA 0.580 5.107 4.527 0.000 0.000 0.350 402 F C 0.042 176.026 175.800 0.306 0.000 1.114 402 F CA -0.537 57.505 58.000 0.070 0.000 1.135 402 F CB 1.442 40.336 39.000 -0.178 0.000 1.120 402 F HN 0.073 nan 8.300 nan 0.000 0.495 403 V N 4.047 124.305 119.914 0.574 0.000 2.577 403 V HA 0.433 4.553 4.120 0.000 0.000 0.303 403 V C -0.482 175.734 176.094 0.203 0.000 1.042 403 V CA -0.713 61.697 62.300 0.183 0.000 0.872 403 V CB 1.562 33.232 31.823 -0.255 0.000 0.998 403 V HN 0.887 nan 8.190 nan 0.000 0.423 404 H N 2.252 121.354 119.070 0.055 0.000 2.977 404 H HA 0.859 5.415 4.556 0.000 0.000 0.350 404 H C -1.844 173.553 175.328 0.115 0.000 1.238 404 H CA -0.812 55.300 56.048 0.106 0.000 1.124 404 H CB 2.925 32.652 29.762 -0.058 0.000 1.866 404 H HN 0.668 nan 8.280 nan 0.000 0.550 405 D N -1.133 119.464 120.400 0.328 0.000 2.636 405 D HA 0.037 4.677 4.640 0.000 0.000 0.275 405 D C 1.054 177.438 176.300 0.141 0.000 1.130 405 D CA -0.564 53.561 54.000 0.209 0.000 1.031 405 D CB 0.371 41.331 40.800 0.266 0.000 1.451 405 D HN 0.770 nan 8.370 nan 0.000 0.505 406 H N -1.040 118.037 119.070 0.013 0.000 2.546 406 H HA 0.049 4.605 4.556 -0.000 0.000 0.277 406 H C 0.608 175.738 175.328 -0.331 0.000 1.004 406 H CA 0.415 56.419 56.048 -0.073 0.000 1.231 406 H CB -0.696 29.036 29.762 -0.049 0.000 1.382 406 H HN 0.309 nan 8.280 nan 0.000 0.580 407 C N 0.963 119.764 119.300 -0.832 0.000 2.576 407 C HA 0.099 4.559 4.460 0.000 0.000 0.267 407 C C 0.450 175.098 174.990 -0.571 0.000 1.364 407 C CA 0.623 59.189 59.018 -0.754 0.000 1.723 407 C CB -1.980 25.467 27.740 -0.489 0.000 1.778 407 C HN 0.887 nan 8.230 nan 0.000 0.572 408 H N -2.124 116.907 119.070 -0.065 0.000 3.428 408 H HA -0.143 4.413 4.556 0.000 0.000 0.204 408 H C 0.453 175.758 175.328 -0.038 0.000 1.078 408 H CA 0.333 56.350 56.048 -0.052 0.000 1.183 408 H CB -1.325 28.394 29.762 -0.071 0.000 1.132 408 H HN 0.548 nan 8.280 nan 0.000 0.323 409 R N 1.349 121.882 120.500 0.054 0.000 2.489 409 R HA 0.567 4.907 4.340 0.000 0.000 0.287 409 R C 0.017 176.491 176.300 0.290 0.000 1.053 409 R CA 0.709 56.843 56.100 0.056 0.000 1.036 409 R CB 0.827 31.029 30.300 -0.163 0.000 0.966 409 R HN 0.299 nan 8.270 nan 0.000 0.432 410 A N 1.636 124.591 122.820 0.225 0.000 2.455 410 A HA 0.744 5.064 4.320 0.000 0.000 0.300 410 A C -0.640 177.133 177.584 0.316 0.000 1.040 410 A CA -0.505 51.662 52.037 0.217 0.000 0.697 410 A CB 2.224 21.051 19.000 -0.287 0.000 1.265 410 A HN 0.762 nan 8.150 nan 0.000 0.407 411 G N -0.295 108.791 108.800 0.477 0.000 2.660 411 G HA2 0.671 4.631 3.960 0.000 0.000 0.294 411 G HA3 0.671 4.631 3.960 0.000 0.000 0.294 411 G C -1.628 173.207 174.900 -0.109 0.000 1.369 411 G CA -0.594 44.509 45.100 0.006 0.000 0.912 411 G HN 1.275 nan 8.290 nan 0.000 0.479 412 V N 0.496 120.017 119.914 -0.655 0.000 2.808 412 V HA 0.692 4.812 4.120 0.000 0.000 0.308 412 V C -1.066 174.654 176.094 -0.623 0.000 1.099 412 V CA -0.764 61.227 62.300 -0.516 0.000 0.920 412 V CB 2.006 33.434 31.823 -0.657 0.000 1.014 412 V HN 0.775 nan 8.190 nan 0.000 0.425 413 W N 2.926 124.147 121.300 -0.131 0.000 3.033 413 W HA 0.640 5.300 4.660 0.000 0.000 0.336 413 W C -1.253 175.229 176.519 -0.062 0.000 1.173 413 W CA -0.923 56.386 57.345 -0.061 0.000 1.185 413 W CB 2.223 31.685 29.460 0.003 0.000 1.425 413 W HN 0.360 nan 8.180 nan 0.000 0.536 414 L N 3.330 124.691 121.223 0.230 0.000 2.331 414 L HA 0.350 4.690 4.340 0.000 0.000 0.278 414 L C 0.379 177.353 176.870 0.173 0.000 1.106 414 L CA 0.085 55.040 54.840 0.193 0.000 0.824 414 L CB 0.277 42.516 42.059 0.300 0.000 1.142 414 L HN 0.208 nan 8.230 nan 0.000 0.443 415 I N -1.297 119.218 120.570 -0.092 0.000 3.074 415 I HA 0.687 4.857 4.170 0.000 0.000 0.310 415 I C -1.016 174.701 176.117 -0.666 0.000 1.153 415 I CA -1.035 60.111 61.300 -0.256 0.000 0.993 415 I CB 2.189 40.162 38.000 -0.044 0.000 1.237 415 I HN 0.458 nan 8.210 nan 0.000 0.443 416 D N 2.274 122.297 120.400 -0.627 0.000 3.975 416 D HA -0.173 4.467 4.640 0.000 0.000 0.251 416 D C -1.048 174.909 176.300 -0.572 0.000 1.046 416 D CA 0.585 54.339 54.000 -0.410 0.000 1.135 416 D CB -0.758 39.932 40.800 -0.182 0.000 0.911 416 D HN 0.587 nan 8.370 nan 0.000 0.415 417 F N 0.299 120.276 119.950 0.044 0.000 2.684 417 F HA 0.385 4.912 4.527 -0.000 0.000 0.298 417 F C 2.242 178.085 175.800 0.072 0.000 1.120 417 F CA 0.097 58.135 58.000 0.064 0.000 1.332 417 F CB 0.644 39.653 39.000 0.016 0.000 0.986 417 F HN 0.336 nan 8.300 nan 0.000 0.524 418 G N 0.187 109.060 108.800 0.122 0.000 2.470 418 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 418 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 418 G C 1.473 176.438 174.900 0.108 0.000 1.121 418 G CA 0.496 45.656 45.100 0.099 0.000 0.766 418 G HN 0.281 nan 8.290 nan 0.000 0.553 419 K N 0.075 120.545 120.400 0.117 0.000 2.564 419 K HA 0.170 4.490 4.320 0.000 0.000 0.205 419 K C -0.428 176.258 176.600 0.143 0.000 1.053 419 K CA -0.093 56.258 56.287 0.107 0.000 1.072 419 K CB 1.010 33.555 32.500 0.074 0.000 0.822 419 K HN 0.013 nan 8.250 nan 0.000 0.497 420 T N 1.733 116.421 114.554 0.222 0.000 2.749 420 T HA 0.202 4.552 4.350 0.000 0.000 0.287 420 T C -0.165 174.711 174.700 0.293 0.000 0.970 420 T CA -0.330 61.942 62.100 0.286 0.000 0.980 420 T CB 1.259 70.399 68.868 0.454 0.000 0.924 420 T HN 0.226 nan 8.240 nan 0.000 0.456 421 T N 1.879 116.571 114.554 0.230 0.000 2.886 421 T HA 0.624 4.974 4.350 0.000 0.000 0.292 421 T C -3.171 171.589 174.700 0.100 0.000 1.012 421 T CA -2.524 59.677 62.100 0.169 0.000 0.982 421 T CB 1.847 70.754 68.868 0.065 0.000 1.018 421 T HN 0.128 nan 8.240 nan 0.000 0.451 422 P HA 0.230 nan 4.420 nan 0.000 0.268 422 P C -0.522 176.641 177.300 -0.229 0.000 1.205 422 P CA -0.598 62.304 63.100 -0.329 0.000 0.771 422 P CB 0.320 31.862 31.700 -0.263 0.000 0.858 423 L N 5.194 126.251 121.223 -0.277 0.000 2.417 423 L HA 0.333 4.673 4.340 0.000 0.000 0.268 423 L C -1.676 175.104 176.870 -0.150 0.000 1.158 423 L CA -1.867 52.868 54.840 -0.176 0.000 0.819 423 L CB -1.017 40.937 42.059 -0.175 0.000 1.112 423 L HN 0.318 nan 8.230 nan 0.000 0.458 424 P HA 0.103 nan 4.420 nan 0.000 0.275 424 P C -0.378 176.878 177.300 -0.074 0.000 1.227 424 P CA -0.186 62.866 63.100 -0.080 0.000 0.781 424 P CB 0.474 32.139 31.700 -0.057 0.000 0.906 425 D N 1.961 122.324 120.400 -0.063 0.000 2.812 425 D HA -0.211 4.429 4.640 0.000 0.000 0.237 425 D C 0.655 176.927 176.300 -0.046 0.000 1.162 425 D CA 1.249 55.222 54.000 -0.046 0.000 0.740 425 D CB -2.089 38.689 40.800 -0.036 0.000 1.000 425 D HN 0.835 nan 8.370 nan 0.000 0.416 426 G N 0.780 109.549 108.800 -0.052 0.000 2.212 426 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 426 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 426 G C 0.235 175.103 174.900 -0.054 0.000 1.002 426 G CA 1.352 46.424 45.100 -0.047 0.000 0.729 426 G HN 1.116 nan 8.290 nan 0.000 0.517 427 Q N 0.217 119.976 119.800 -0.068 0.000 2.293 427 Q HA 0.658 4.998 4.340 0.000 0.000 0.251 427 Q C 0.507 176.449 176.000 -0.096 0.000 0.930 427 Q CA -0.476 55.283 55.803 -0.073 0.000 0.893 427 Q CB 0.846 29.542 28.738 -0.069 0.000 1.215 427 Q HN 1.084 nan 8.270 nan 0.000 0.425 428 I N 0.063 120.574 120.570 -0.097 0.000 3.042 428 I HA 0.617 4.787 4.170 0.000 0.000 0.310 428 I C -1.407 174.610 176.117 -0.168 0.000 1.117 428 I CA -1.625 59.600 61.300 -0.125 0.000 1.003 428 I CB 1.735 39.685 38.000 -0.084 0.000 1.228 428 I HN 0.634 nan 8.210 nan 0.000 0.443 429 L N 2.203 123.260 121.223 -0.278 0.000 2.330 429 L HA 0.433 4.773 4.340 0.000 0.000 0.271 429 L C 0.305 176.945 176.870 -0.384 0.000 1.013 429 L CA -0.630 53.967 54.840 -0.405 0.000 0.816 429 L CB 1.752 43.375 42.059 -0.726 0.000 1.287 429 L HN 0.767 nan 8.230 nan 0.000 0.435 430 D N -0.746 119.508 120.400 -0.243 0.000 2.354 430 D HA -0.125 4.515 4.640 0.000 0.000 0.209 430 D C 0.801 177.123 176.300 0.036 0.000 1.015 430 D CA 0.307 54.263 54.000 -0.073 0.000 0.867 430 D CB 0.075 40.872 40.800 -0.005 0.000 0.933 430 D HN 0.630 nan 8.370 nan 0.000 0.520 431 H N -0.540 118.533 119.070 0.006 0.000 3.211 431 H HA -0.146 4.410 4.556 0.000 0.000 0.240 431 H C 0.861 176.280 175.328 0.150 0.000 1.148 431 H CA 1.358 57.449 56.048 0.071 0.000 1.160 431 H CB -1.189 28.625 29.762 0.088 0.000 1.232 431 H HN 0.407 nan 8.280 nan 0.000 0.321 432 R N 0.291 120.901 120.500 0.184 0.000 2.350 432 R HA 0.095 4.435 4.340 0.000 0.000 0.199 432 R C 1.027 177.391 176.300 0.107 0.000 0.876 432 R CA 0.175 56.367 56.100 0.153 0.000 1.062 432 R CB 0.814 31.195 30.300 0.134 0.000 1.263 432 R HN 0.238 nan 8.270 nan 0.000 0.641 433 R N 2.890 123.436 120.500 0.076 0.000 2.679 433 R HA 0.197 4.537 4.340 0.000 0.000 0.268 433 R C -2.501 173.846 176.300 0.078 0.000 1.044 433 R CA -1.409 54.726 56.100 0.058 0.000 1.105 433 R CB -0.571 29.747 30.300 0.029 0.000 0.989 433 R HN -0.242 nan 8.270 nan 0.000 0.447 434 P HA -0.146 nan 4.420 nan 0.000 0.266 434 P C -1.235 176.139 177.300 0.124 0.000 1.193 434 P CA 0.027 63.182 63.100 0.093 0.000 0.770 434 P CB 0.287 32.015 31.700 0.047 0.000 0.836 435 W N 4.099 125.399 121.300 0.000 0.000 2.311 435 W HA 0.233 4.893 4.660 -0.000 0.000 0.310 435 W C -0.564 175.956 176.519 0.001 0.000 1.274 435 W CA -0.070 57.269 57.345 -0.009 0.000 1.215 435 W CB 0.422 29.871 29.460 -0.018 0.000 1.227 435 W HN 0.350 nan 8.180 nan 0.000 0.523 436 E N 4.529 124.248 120.200 -0.801 0.000 2.224 436 E HA 0.039 4.389 4.350 0.000 0.000 0.265 436 E C -1.032 174.941 176.600 -1.044 0.000 0.878 436 E CA -1.033 54.782 56.400 -0.975 0.000 0.759 436 E CB 1.752 31.197 29.700 -0.424 0.000 1.164 436 E HN 0.478 nan 8.360 nan 0.000 0.414 437 E N 1.362 120.872 120.200 -1.150 0.000 2.820 437 E HA -0.093 4.257 4.350 0.000 0.000 0.251 437 E C 0.758 177.282 176.600 -0.127 0.000 0.944 437 E CA 1.505 57.699 56.400 -0.343 0.000 0.955 437 E CB 0.032 29.658 29.700 -0.122 0.000 0.904 437 E HN 0.826 nan 8.360 nan 0.000 0.513 438 G N 4.194 113.018 108.800 0.039 0.000 2.376 438 G HA2 -0.311 3.649 3.960 0.000 0.000 0.208 438 G HA3 -0.311 3.649 3.960 0.000 0.000 0.208 438 G C 0.789 175.704 174.900 0.025 0.000 1.032 438 G CA 0.338 45.449 45.100 0.018 0.000 0.641 438 G HN 0.670 nan 8.290 nan 0.000 0.503 439 N N 0.901 119.606 118.700 0.010 0.000 2.373 439 N HA 0.129 4.869 4.740 0.000 0.000 0.181 439 N C 1.234 176.793 175.510 0.082 0.000 1.082 439 N CA 0.979 54.039 53.050 0.017 0.000 0.885 439 N CB -0.305 38.166 38.487 -0.026 0.000 0.977 439 N HN 0.681 nan 8.380 nan 0.000 0.462 440 R N -0.858 119.771 120.500 0.216 0.000 3.951 440 R HA -0.118 4.222 4.340 0.000 0.000 0.352 440 R C -0.986 175.378 176.300 0.105 0.000 1.178 440 R CA 0.826 57.025 56.100 0.165 0.000 0.949 440 R CB -1.656 28.672 30.300 0.047 0.000 1.452 440 R HN 0.388 nan 8.270 nan 0.000 0.540 441 E N 1.174 121.495 120.200 0.202 0.000 2.360 441 E HA -0.015 4.335 4.350 0.000 0.000 0.269 441 E C 0.777 177.440 176.600 0.104 0.000 1.022 441 E CA 0.513 56.979 56.400 0.111 0.000 0.887 441 E CB 0.704 30.483 29.700 0.130 0.000 0.990 441 E HN 0.237 nan 8.360 nan 0.000 0.426 442 D N 0.522 120.971 120.400 0.083 0.000 2.407 442 D HA 0.106 4.746 4.640 0.000 0.000 0.208 442 D C 1.135 177.520 176.300 0.141 0.000 1.083 442 D CA 0.268 54.316 54.000 0.079 0.000 0.844 442 D CB 0.211 41.104 40.800 0.154 0.000 0.967 442 D HN 0.596 nan 8.370 nan 0.000 0.506 443 G N 0.447 109.360 108.800 0.189 0.000 2.233 443 G HA2 -0.466 3.494 3.960 0.000 0.000 0.270 443 G HA3 -0.466 3.494 3.960 0.000 0.000 0.270 443 G C 0.631 175.676 174.900 0.242 0.000 1.011 443 G CA 0.777 45.993 45.100 0.193 0.000 0.762 443 G HN 0.383 nan 8.290 nan 0.000 0.511 444 Y N 0.130 120.568 120.300 0.231 0.000 2.081 444 Y HA -0.089 4.461 4.550 0.000 0.000 0.280 444 Y C 2.642 178.673 175.900 0.219 0.000 1.163 444 Y CA 2.397 60.640 58.100 0.238 0.000 1.135 444 Y CB -0.275 38.377 38.460 0.320 0.000 0.970 444 Y HN 0.320 nan 8.280 nan 0.000 0.498 445 L N -0.697 120.856 121.223 0.549 0.000 2.217 445 L HA -0.155 4.185 4.340 0.000 0.000 0.211 445 L C 2.460 179.460 176.870 0.217 0.000 1.107 445 L CA 0.792 55.858 54.840 0.378 0.000 0.783 445 L CB -0.485 41.802 42.059 0.380 0.000 0.919 445 L HN 0.345 nan 8.230 nan 0.000 0.442 446 L N -0.094 121.248 121.223 0.198 0.000 2.012 446 L HA -0.165 4.175 4.340 0.000 0.000 0.210 446 L C 2.407 179.361 176.870 0.141 0.000 1.073 446 L CA 1.956 56.882 54.840 0.144 0.000 0.748 446 L CB -0.649 41.488 42.059 0.130 0.000 0.891 446 L HN 0.224 nan 8.230 nan 0.000 0.431 447 G N -0.156 108.729 108.800 0.142 0.000 2.446 447 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 447 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 447 G C 1.497 176.430 174.900 0.055 0.000 1.168 447 G CA 0.989 46.206 45.100 0.195 0.000 0.771 447 G HN 0.369 nan 8.290 nan 0.000 0.551 448 L N 0.929 122.150 121.223 -0.003 0.000 2.056 448 L HA 0.029 4.369 4.340 0.000 0.000 0.207 448 L C 2.134 178.984 176.870 -0.033 0.000 1.078 448 L CA 2.003 56.815 54.840 -0.047 0.000 0.749 448 L CB -0.617 41.473 42.059 0.052 0.000 0.901 448 L HN 0.081 nan 8.230 nan 0.000 0.433 449 D N -0.243 120.176 120.400 0.031 0.000 2.116 449 D HA -0.198 4.442 4.640 0.000 0.000 0.193 449 D C 1.925 178.235 176.300 0.017 0.000 0.998 449 D CA 1.334 55.352 54.000 0.030 0.000 0.836 449 D CB -0.257 40.579 40.800 0.061 0.000 0.951 449 D HN 0.371 nan 8.370 nan 0.000 0.449 450 N N 0.206 118.942 118.700 0.060 0.000 2.142 450 N HA -0.099 4.641 4.740 0.000 0.000 0.186 450 N C 1.867 177.391 175.510 0.024 0.000 1.023 450 N CA 0.239 53.355 53.050 0.109 0.000 0.852 450 N CB -0.375 38.268 38.487 0.260 0.000 0.998 450 N HN 0.146 nan 8.380 nan 0.000 0.424 451 L N 1.419 122.527 121.223 -0.191 0.000 2.017 451 L HA 0.008 4.348 4.340 0.000 0.000 0.208 451 L C 1.985 178.669 176.870 -0.310 0.000 1.073 451 L CA 1.230 55.771 54.840 -0.497 0.000 0.745 451 L CB -0.612 40.992 42.059 -0.758 0.000 0.894 451 L HN 0.078 nan 8.230 nan 0.000 0.432 452 I N -0.513 119.943 120.570 -0.189 0.000 2.208 452 I HA -0.255 3.915 4.170 0.000 0.000 0.245 452 I C 2.452 178.506 176.117 -0.105 0.000 1.097 452 I CA 1.415 62.637 61.300 -0.129 0.000 1.363 452 I CB -1.038 36.916 38.000 -0.076 0.000 1.051 452 I HN 0.432 nan 8.210 nan 0.000 0.413 453 G N 0.880 109.638 108.800 -0.070 0.000 2.422 453 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 453 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 453 G C 1.684 176.552 174.900 -0.054 0.000 1.146 453 G CA 0.698 45.774 45.100 -0.041 0.000 0.769 453 G HN 0.330 nan 8.290 nan 0.000 0.547 454 I N -0.185 120.337 120.570 -0.081 0.000 2.233 454 I HA -0.068 4.102 4.170 0.000 0.000 0.243 454 I C 2.514 178.543 176.117 -0.147 0.000 1.093 454 I CA 0.361 61.608 61.300 -0.087 0.000 1.380 454 I CB -0.138 37.824 38.000 -0.064 0.000 1.067 454 I HN 0.061 nan 8.210 nan 0.000 0.413 455 L N 0.721 121.795 121.223 -0.249 0.000 2.083 455 L HA -0.173 4.167 4.340 0.000 0.000 0.209 455 L C 2.636 179.445 176.870 -0.103 0.000 1.083 455 L CA 2.049 56.754 54.840 -0.225 0.000 0.752 455 L CB -1.088 40.802 42.059 -0.281 0.000 0.899 455 L HN 0.206 nan 8.230 nan 0.000 0.433 456 A N -1.764 121.008 122.820 -0.081 0.000 1.930 456 A HA -0.165 4.155 4.320 0.000 0.000 0.217 456 A C 2.512 180.076 177.584 -0.034 0.000 1.175 456 A CA 1.892 53.901 52.037 -0.046 0.000 0.627 456 A CB -0.644 18.333 19.000 -0.037 0.000 0.815 456 A HN 0.404 nan 8.150 nan 0.000 0.443 457 S N -0.520 115.159 115.700 -0.034 0.000 2.368 457 S HA -0.115 4.355 4.470 0.000 0.000 0.224 457 S C 1.850 176.443 174.600 -0.013 0.000 1.029 457 S CA 1.325 59.514 58.200 -0.018 0.000 0.988 457 S CB -0.400 62.793 63.200 -0.011 0.000 0.838 457 S HN 0.483 nan 8.310 nan 0.000 0.462 458 L N 2.164 123.375 121.223 -0.019 0.000 2.042 458 L HA -0.031 4.309 4.340 0.000 0.000 0.210 458 L C 2.304 179.171 176.870 -0.004 0.000 1.076 458 L CA 1.893 56.731 54.840 -0.003 0.000 0.749 458 L CB -1.092 40.967 42.059 -0.001 0.000 0.893 458 L HN 0.258 nan 8.230 nan 0.000 0.432 459 A N -1.183 121.629 122.820 -0.014 0.000 1.972 459 A HA -0.135 4.185 4.320 0.000 0.000 0.219 459 A C 1.992 179.569 177.584 -0.012 0.000 1.169 459 A CA 1.548 53.577 52.037 -0.014 0.000 0.635 459 A CB -0.427 18.561 19.000 -0.018 0.000 0.810 459 A HN 0.513 nan 8.150 nan 0.000 0.446 460 E N -0.098 120.096 120.200 -0.010 0.000 2.489 460 E HA 0.047 4.397 4.350 0.000 0.000 0.193 460 E C 0.664 177.262 176.600 -0.004 0.000 1.057 460 E CA 0.003 56.398 56.400 -0.008 0.000 0.866 460 E CB -0.040 29.655 29.700 -0.008 0.000 0.916 460 E HN 0.430 nan 8.360 nan 0.000 0.500 461 R N 0.000 120.500 120.500 -0.000 0.000 2.786 461 R HA 0.000 4.340 4.340 0.000 0.000 0.208 461 R CA 0.000 56.102 56.100 0.004 0.000 0.921 461 R CB 0.000 30.306 30.300 0.010 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535