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 2jdr_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITXXXXXX XXXXXXXXXX XQEMFEDFDY IADW 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.421 176.600 -0.298 0.000 0.988 146 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 146 K CB 0.000 32.410 32.500 -0.151 0.000 1.064 147 V N 1.660 121.336 119.914 -0.396 0.000 2.604 147 V HA 0.611 4.732 4.120 0.002 0.000 0.305 147 V C -0.173 175.425 176.094 -0.827 0.000 1.043 147 V CA -0.685 61.283 62.300 -0.554 0.000 0.888 147 V CB 1.491 33.028 31.823 -0.476 0.000 0.995 147 V HN 0.901 nan 8.190 nan 0.000 0.429 148 T N 0.883 115.038 114.554 -0.666 0.000 2.888 148 T HA 0.509 4.860 4.350 0.002 0.000 0.284 148 T C 0.802 175.295 174.700 -0.346 0.000 1.017 148 T CA -0.575 61.208 62.100 -0.528 0.000 1.022 148 T CB 1.753 70.436 68.868 -0.309 0.000 1.013 148 T HN 0.465 nan 8.240 nan 0.000 0.465 149 M N 2.498 122.047 119.600 -0.085 0.000 2.204 149 M HA -0.195 4.286 4.480 0.002 0.000 0.255 149 M C 1.052 177.506 176.300 0.258 0.000 1.073 149 M CA 2.164 57.647 55.300 0.305 0.000 1.084 149 M CB -0.967 31.785 32.600 0.253 0.000 1.289 149 M HN 0.724 nan 8.290 nan 0.000 0.419 150 N N 0.355 119.093 118.700 0.062 0.000 2.416 150 N HA 0.012 4.753 4.740 0.002 0.000 0.215 150 N C -0.132 175.280 175.510 -0.163 0.000 1.208 150 N CA 0.263 53.323 53.050 0.017 0.000 0.834 150 N CB -0.225 38.271 38.487 0.016 0.000 1.072 150 N HN 0.381 nan 8.380 nan 0.000 0.472 151 D N -0.588 119.571 120.400 -0.400 0.000 2.340 151 D HA 0.047 4.688 4.640 0.002 0.000 0.220 151 D C -0.618 175.214 176.300 -0.781 0.000 1.039 151 D CA 0.498 54.093 54.000 -0.675 0.000 0.866 151 D CB 0.142 40.343 40.800 -0.999 0.000 0.913 151 D HN 0.123 nan 8.370 nan 0.000 0.523 152 F N 0.837 120.748 119.950 -0.064 0.000 2.539 152 F HA 0.262 4.790 4.527 0.001 0.000 0.318 152 F C 0.394 175.970 175.800 -0.373 0.000 1.135 152 F CA -1.420 56.447 58.000 -0.222 0.000 0.915 152 F CB 1.300 40.123 39.000 -0.295 0.000 1.176 152 F HN -0.368 nan 8.300 nan 0.000 0.440 153 D N 1.824 122.157 120.400 -0.111 0.000 2.382 153 D HA 0.046 4.687 4.640 0.002 0.000 0.245 153 D C -0.764 175.340 176.300 -0.326 0.000 1.120 153 D CA 0.353 54.280 54.000 -0.121 0.000 0.890 153 D CB 0.957 41.730 40.800 -0.045 0.000 1.201 153 D HN 0.434 nan 8.370 nan 0.000 0.433 154 Y N 2.335 122.698 120.300 0.106 0.000 2.841 154 Y HA 0.078 4.630 4.550 0.002 0.000 0.329 154 Y C 0.889 176.825 175.900 0.060 0.000 1.062 154 Y CA -0.672 57.480 58.100 0.086 0.000 1.281 154 Y CB 0.564 39.077 38.460 0.088 0.000 1.147 154 Y HN 0.177 nan 8.280 nan 0.000 0.521 155 L N 1.396 122.682 121.223 0.104 0.000 2.084 155 L HA 0.109 4.450 4.340 0.002 0.000 0.202 155 L C 0.482 177.392 176.870 0.067 0.000 1.074 155 L CA 1.000 55.886 54.840 0.077 0.000 0.757 155 L CB -0.339 41.757 42.059 0.061 0.000 0.918 155 L HN 0.289 nan 8.230 nan 0.000 0.444 156 K N -0.574 119.853 120.400 0.045 0.000 2.525 156 K HA 0.375 4.696 4.320 0.002 0.000 0.254 156 K C -1.589 175.025 176.600 0.023 0.000 0.934 156 K CA -0.805 55.496 56.287 0.023 0.000 0.802 156 K CB 2.521 35.006 32.500 -0.025 0.000 1.295 156 K HN -0.206 nan 8.250 nan 0.000 0.433 157 L N 5.364 126.620 121.223 0.055 0.000 2.433 157 L HA 0.161 4.502 4.340 0.002 0.000 0.284 157 L C 0.396 177.295 176.870 0.049 0.000 1.120 157 L CA 0.384 55.273 54.840 0.082 0.000 0.879 157 L CB -0.066 42.069 42.059 0.127 0.000 1.232 157 L HN 0.750 nan 8.230 nan 0.000 0.454 158 L N 4.211 125.415 121.223 -0.032 0.000 2.068 158 L HA 0.276 4.617 4.340 0.002 0.000 0.204 158 L C 1.161 178.039 176.870 0.013 0.000 1.076 158 L CA 0.752 55.480 54.840 -0.186 0.000 0.753 158 L CB -0.595 41.272 42.059 -0.321 0.000 0.910 158 L HN 0.761 nan 8.230 nan 0.000 0.439 159 G N -0.374 108.494 108.800 0.115 0.000 2.704 159 G HA2 0.545 4.506 3.960 0.002 0.000 0.293 159 G HA3 0.545 4.506 3.960 0.002 0.000 0.293 159 G C -1.793 173.295 174.900 0.314 0.000 1.421 159 G CA -0.343 44.855 45.100 0.163 0.000 0.870 159 G HN -0.094 nan 8.290 nan 0.000 0.492 160 K N -0.086 120.480 120.400 0.276 0.000 2.542 160 K HA 0.707 5.028 4.320 0.002 0.000 0.259 160 K C -0.113 176.358 176.600 -0.214 0.000 0.932 160 K CA 0.163 56.434 56.287 -0.026 0.000 0.820 160 K CB 2.032 34.618 32.500 0.144 0.000 1.345 160 K HN 1.757 nan 8.250 nan 0.000 0.432 161 G N 0.223 108.608 108.800 -0.691 0.000 2.356 161 G HA2 -0.028 3.934 3.960 0.002 0.000 0.266 161 G HA3 -0.028 3.934 3.960 0.002 0.000 0.266 161 G C 0.511 175.139 174.900 -0.452 0.000 1.312 161 G CA 0.155 45.026 45.100 -0.381 0.000 0.922 161 G HN 0.655 nan 8.290 nan 0.000 0.480 162 T N -0.108 114.385 114.554 -0.101 0.000 2.481 162 T HA -0.403 3.948 4.350 0.002 0.000 0.229 162 T C 2.234 176.943 174.700 0.014 0.000 1.382 162 T CA 4.538 66.653 62.100 0.025 0.000 1.082 162 T CB -1.079 67.880 68.868 0.151 0.000 0.821 162 T HN 1.437 nan 8.240 nan 0.000 0.457 163 F N 1.012 120.990 119.950 0.046 0.000 2.008 163 F HA 0.294 4.823 4.527 0.002 0.000 0.297 163 F C 2.005 177.848 175.800 0.073 0.000 1.156 163 F CA 1.242 59.272 58.000 0.050 0.000 1.191 163 F CB -1.266 37.751 39.000 0.028 0.000 0.955 163 F HN 0.641 nan 8.300 nan 0.000 0.497 164 G N -0.497 107.992 108.800 -0.520 0.000 2.667 164 G HA2 0.411 4.372 3.960 0.002 0.000 0.081 164 G HA3 0.411 4.372 3.960 0.002 0.000 0.081 164 G C -1.473 173.189 174.900 -0.397 0.000 1.105 164 G CA -0.647 44.308 45.100 -0.242 0.000 1.326 164 G HN 0.259 nan 8.290 nan 0.000 0.603 165 K N 0.094 120.469 120.400 -0.041 0.000 2.619 165 K HA 0.563 4.884 4.320 0.002 0.000 0.251 165 K C -1.244 175.490 176.600 0.224 0.000 0.987 165 K CA -0.506 55.813 56.287 0.054 0.000 0.844 165 K CB 2.844 35.364 32.500 0.034 0.000 1.237 165 K HN 0.745 nan 8.250 nan 0.000 0.447 166 V N 3.733 123.840 119.914 0.321 0.000 2.483 166 V HA 0.709 4.830 4.120 0.002 0.000 0.295 166 V C -1.116 175.081 176.094 0.171 0.000 1.035 166 V CA -0.463 61.988 62.300 0.252 0.000 0.896 166 V CB 0.931 32.900 31.823 0.242 0.000 0.986 166 V HN 0.632 nan 8.190 nan 0.000 0.447 167 I N 5.952 126.611 120.570 0.148 0.000 2.619 167 I HA 0.458 4.629 4.170 0.002 0.000 0.292 167 I C -0.677 175.473 176.117 0.056 0.000 1.100 167 I CA -0.576 60.796 61.300 0.121 0.000 1.043 167 I CB 1.890 40.029 38.000 0.231 0.000 1.239 167 I HN 0.744 nan 8.210 nan 0.000 0.420 168 L N 8.439 129.638 121.223 -0.039 0.000 2.433 168 L HA 0.529 4.870 4.340 0.002 0.000 0.275 168 L C -0.253 176.573 176.870 -0.074 0.000 1.128 168 L CA 0.237 54.981 54.840 -0.161 0.000 0.875 168 L CB 0.293 42.162 42.059 -0.317 0.000 1.171 168 L HN 0.442 nan 8.230 nan 0.000 0.463 169 V N 3.469 123.332 119.914 -0.086 0.000 3.019 169 V HA 0.711 4.832 4.120 0.002 0.000 0.317 169 V C -0.224 175.813 176.094 -0.094 0.000 1.094 169 V CA -1.067 61.160 62.300 -0.122 0.000 1.000 169 V CB 1.749 33.413 31.823 -0.264 0.000 1.060 169 V HN 0.874 nan 8.190 nan 0.000 0.443 170 R N 0.777 121.205 120.500 -0.120 0.000 2.562 170 R HA 0.418 4.759 4.340 0.002 0.000 0.298 170 R C -0.539 175.817 176.300 0.093 0.000 0.961 170 R CA -0.537 55.429 56.100 -0.223 0.000 0.881 170 R CB 1.880 31.939 30.300 -0.402 0.000 1.159 170 R HN 1.025 nan 8.270 nan 0.000 0.450 171 E N 2.892 123.197 120.200 0.175 0.000 2.217 171 E HA 0.004 4.355 4.350 0.002 0.000 0.279 171 E C 0.254 176.863 176.600 0.016 0.000 1.068 171 E CA 0.057 56.635 56.400 0.297 0.000 0.882 171 E CB 0.947 30.914 29.700 0.444 0.000 1.039 171 E HN 0.449 nan 8.360 nan 0.000 0.418 172 K N 3.021 123.376 120.400 -0.074 0.000 2.103 172 K HA -0.232 4.089 4.320 0.002 0.000 0.207 172 K C 1.672 178.227 176.600 -0.075 0.000 1.048 172 K CA 1.578 57.810 56.287 -0.092 0.000 0.930 172 K CB -0.023 32.404 32.500 -0.120 0.000 0.716 172 K HN 0.590 nan 8.250 nan 0.000 0.444 173 A N 0.507 123.281 122.820 -0.075 0.000 1.828 173 A HA -0.174 4.147 4.320 0.002 0.000 0.215 173 A C 2.221 179.794 177.584 -0.018 0.000 1.203 173 A CA 2.424 54.432 52.037 -0.049 0.000 0.614 173 A CB -1.190 17.780 19.000 -0.050 0.000 0.844 173 A HN 0.462 nan 8.150 nan 0.000 0.445 174 T N -3.978 110.585 114.554 0.016 0.000 3.100 174 T HA 0.395 4.746 4.350 0.002 0.000 0.253 174 T C 1.433 176.126 174.700 -0.012 0.000 1.118 174 T CA 1.100 63.216 62.100 0.027 0.000 1.058 174 T CB 0.040 68.959 68.868 0.084 0.000 0.953 174 T HN 1.839 nan 8.240 nan 0.000 0.515 175 G N 2.174 110.939 108.800 -0.058 0.000 2.166 175 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 175 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 175 G C 0.280 175.004 174.900 -0.293 0.000 0.986 175 G CA 0.066 45.068 45.100 -0.163 0.000 0.683 175 G HN 0.628 nan 8.290 nan 0.000 0.527 176 R N -1.016 119.366 120.500 -0.196 0.000 2.679 176 R HA 0.463 4.804 4.340 0.002 0.000 0.269 176 R C -0.383 175.575 176.300 -0.571 0.000 1.076 176 R CA -0.032 55.897 56.100 -0.285 0.000 1.160 176 R CB 0.423 30.589 30.300 -0.223 0.000 1.054 176 R HN 0.274 nan 8.270 nan 0.000 0.507 177 Y N 0.439 120.430 120.300 -0.515 0.000 2.387 177 Y HA 0.375 4.926 4.550 0.002 0.000 0.336 177 Y C -0.326 175.145 175.900 -0.715 0.000 1.067 177 Y CA -0.325 57.493 58.100 -0.471 0.000 1.114 177 Y CB 1.389 39.682 38.460 -0.279 0.000 1.208 177 Y HN 0.421 nan 8.280 nan 0.000 0.458 178 Y N -0.015 120.332 120.300 0.078 0.000 2.655 178 Y HA 0.731 5.283 4.550 0.002 0.000 0.336 178 Y C -0.656 175.247 175.900 0.005 0.000 1.154 178 Y CA -1.733 56.408 58.100 0.067 0.000 1.055 178 Y CB 1.767 40.208 38.460 -0.031 0.000 1.295 178 Y HN 0.556 nan 8.280 nan 0.000 0.465 179 A N 2.363 125.366 122.820 0.305 0.000 2.288 179 A HA 0.708 5.029 4.320 0.002 0.000 0.320 179 A C -1.010 176.659 177.584 0.141 0.000 1.217 179 A CA -0.628 51.534 52.037 0.208 0.000 0.840 179 A CB 0.755 19.932 19.000 0.296 0.000 1.179 179 A HN 0.752 nan 8.150 nan 0.000 0.504 180 M N 3.754 123.413 119.600 0.100 0.000 2.125 180 M HA 0.357 4.838 4.480 0.002 0.000 0.321 180 M C -0.604 175.798 176.300 0.169 0.000 0.983 180 M CA -0.411 54.940 55.300 0.085 0.000 0.934 180 M CB 0.915 33.526 32.600 0.017 0.000 1.542 180 M HN 0.687 nan 8.290 nan 0.000 0.424 181 K N 6.279 126.809 120.400 0.217 0.000 2.312 181 K HA 0.411 4.732 4.320 0.002 0.000 0.287 181 K C -1.363 175.420 176.600 0.304 0.000 1.062 181 K CA -0.206 56.248 56.287 0.279 0.000 0.934 181 K CB 0.574 33.229 32.500 0.258 0.000 1.027 181 K HN 0.783 nan 8.250 nan 0.000 0.478 182 I N 7.195 127.904 120.570 0.232 0.000 2.354 182 I HA 0.230 4.402 4.170 0.002 0.000 0.286 182 I C -0.512 175.687 176.117 0.136 0.000 1.007 182 I CA -0.725 60.673 61.300 0.164 0.000 1.167 182 I CB 1.048 39.118 38.000 0.117 0.000 1.320 182 I HN 0.450 nan 8.210 nan 0.000 0.458 183 L N 6.347 127.646 121.223 0.128 0.000 2.334 183 L HA 0.557 4.898 4.340 0.002 0.000 0.276 183 L C 0.069 176.940 176.870 0.001 0.000 1.014 183 L CA -0.893 54.000 54.840 0.088 0.000 0.815 183 L CB 1.778 43.932 42.059 0.158 0.000 1.268 183 L HN 0.501 nan 8.230 nan 0.000 0.428 184 R N 1.850 122.348 120.500 -0.003 0.000 2.234 184 R HA 0.175 4.516 4.340 0.002 0.000 0.324 184 R C 0.656 176.928 176.300 -0.047 0.000 1.054 184 R CA -0.457 55.624 56.100 -0.031 0.000 0.912 184 R CB 1.259 31.552 30.300 -0.012 0.000 1.030 184 R HN 0.528 nan 8.270 nan 0.000 0.455 185 K N 1.816 122.149 120.400 -0.112 0.000 2.160 185 K HA -0.269 4.052 4.320 0.002 0.000 0.206 185 K C 1.478 178.078 176.600 0.000 0.000 1.047 185 K CA 1.597 57.807 56.287 -0.128 0.000 0.930 185 K CB 0.094 32.462 32.500 -0.221 0.000 0.720 185 K HN 0.572 nan 8.250 nan 0.000 0.450 186 E N 0.395 120.595 120.200 0.000 0.000 2.058 186 E HA -0.191 4.160 4.350 0.002 0.000 0.194 186 E C 1.877 178.498 176.600 0.036 0.000 0.997 186 E CA 1.445 57.859 56.400 0.023 0.000 0.801 186 E CB 0.119 29.826 29.700 0.013 0.000 0.746 186 E HN 0.059 nan 8.360 nan 0.000 0.450 187 V N 0.823 120.755 119.914 0.031 0.000 2.407 187 V HA -0.264 3.857 4.120 0.002 0.000 0.248 187 V C 2.153 178.285 176.094 0.063 0.000 1.055 187 V CA 1.565 63.889 62.300 0.041 0.000 1.049 187 V CB -0.423 31.421 31.823 0.035 0.000 0.662 187 V HN 0.285 nan 8.190 nan 0.000 0.455 188 I N -0.463 120.156 120.570 0.082 0.000 2.193 188 I HA -0.160 4.011 4.170 0.002 0.000 0.240 188 I C 2.260 178.444 176.117 0.112 0.000 1.084 188 I CA 1.579 62.952 61.300 0.121 0.000 1.365 188 I CB -0.302 37.800 38.000 0.171 0.000 1.064 188 I HN 0.162 nan 8.210 nan 0.000 0.410 189 I N 0.905 121.547 120.570 0.120 0.000 2.179 189 I HA -0.295 3.876 4.170 0.002 0.000 0.242 189 I C 2.825 178.973 176.117 0.052 0.000 1.088 189 I CA 1.330 62.682 61.300 0.087 0.000 1.357 189 I CB -0.586 37.471 38.000 0.096 0.000 1.051 189 I HN 0.188 nan 8.210 nan 0.000 0.409 190 A N 0.886 123.736 122.820 0.050 0.000 1.958 190 A HA -0.263 4.058 4.320 0.002 0.000 0.221 190 A C 2.083 179.689 177.584 0.036 0.000 1.178 190 A CA 1.989 54.049 52.037 0.038 0.000 0.642 190 A CB -0.499 18.523 19.000 0.036 0.000 0.816 190 A HN 0.446 nan 8.150 nan 0.000 0.453 191 K N -1.644 118.783 120.400 0.044 0.000 2.397 191 K HA 0.101 4.422 4.320 0.002 0.000 0.202 191 K C 0.417 177.035 176.600 0.030 0.000 1.022 191 K CA 0.383 56.696 56.287 0.043 0.000 1.141 191 K CB 0.375 32.910 32.500 0.059 0.000 0.857 191 K HN 0.442 nan 8.250 nan 0.000 0.514 192 D N 1.223 121.634 120.400 0.018 0.000 2.527 192 D HA -0.186 4.455 4.640 0.002 0.000 0.160 192 D C -0.232 176.044 176.300 -0.040 0.000 1.646 192 D CA 1.469 55.462 54.000 -0.012 0.000 1.652 192 D CB -0.396 40.393 40.800 -0.018 0.000 1.337 192 D HN 0.197 nan 8.370 nan 0.000 0.432 193 E N 0.824 121.013 120.200 -0.018 0.000 3.057 193 E HA 0.125 4.476 4.350 0.002 0.000 0.314 193 E C 1.522 178.145 176.600 0.039 0.000 1.433 193 E CA 0.110 56.482 56.400 -0.046 0.000 1.546 193 E CB -0.163 29.595 29.700 0.096 0.000 1.224 193 E HN 0.360 nan 8.360 nan 0.000 0.483 194 V N -0.350 119.569 119.914 0.007 0.000 2.949 194 V HA -0.004 4.117 4.120 0.002 0.000 0.245 194 V C 2.125 178.259 176.094 0.066 0.000 1.086 194 V CA 1.120 63.467 62.300 0.079 0.000 1.097 194 V CB -0.204 31.616 31.823 -0.004 0.000 0.762 194 V HN 0.427 nan 8.190 nan 0.000 0.470 195 A N -0.332 122.466 122.820 -0.037 0.000 2.015 195 A HA -0.201 4.120 4.320 0.002 0.000 0.219 195 A C 1.958 179.605 177.584 0.106 0.000 1.163 195 A CA 1.793 53.822 52.037 -0.013 0.000 0.646 195 A CB -0.737 18.210 19.000 -0.089 0.000 0.806 195 A HN 0.719 nan 8.150 nan 0.000 0.448 196 H N -1.081 118.055 119.070 0.110 0.000 2.333 196 H HA -0.061 4.497 4.556 0.002 0.000 0.302 196 H C 2.058 177.501 175.328 0.192 0.000 1.075 196 H CA 1.374 57.493 56.048 0.119 0.000 1.348 196 H CB 0.020 29.837 29.762 0.091 0.000 1.393 196 H HN 0.447 nan 8.280 nan 0.000 0.509 197 T N 0.337 115.119 114.554 0.381 0.000 3.007 197 T HA -0.073 4.278 4.350 0.002 0.000 0.270 197 T C 2.047 177.093 174.700 0.576 0.000 1.107 197 T CA 0.690 63.080 62.100 0.484 0.000 1.118 197 T CB -0.073 69.070 68.868 0.459 0.000 0.889 197 T HN 0.097 nan 8.240 nan 0.000 0.506 198 V N 1.315 121.478 119.914 0.415 0.000 2.426 198 V HA -0.080 4.041 4.120 0.002 0.000 0.242 198 V C 2.742 178.993 176.094 0.262 0.000 1.036 198 V CA 1.551 64.075 62.300 0.372 0.000 1.044 198 V CB -1.056 30.897 31.823 0.216 0.000 0.688 198 V HN 0.419 nan 8.190 nan 0.000 0.462 199 T N -0.103 114.582 114.554 0.219 0.000 2.788 199 T HA -0.236 4.115 4.350 0.002 0.000 0.268 199 T C 1.806 176.600 174.700 0.156 0.000 1.044 199 T CA 1.779 63.977 62.100 0.164 0.000 1.139 199 T CB -0.198 68.769 68.868 0.165 0.000 0.867 199 T HN 0.630 nan 8.240 nan 0.000 0.454 200 E N 0.900 121.223 120.200 0.206 0.000 2.070 200 E HA -0.203 4.148 4.350 0.002 0.000 0.197 200 E C 2.392 179.061 176.600 0.114 0.000 1.004 200 E CA 1.528 58.027 56.400 0.165 0.000 0.805 200 E CB -0.258 29.532 29.700 0.149 0.000 0.744 200 E HN 0.387 nan 8.360 nan 0.000 0.451 201 S N -0.266 115.560 115.700 0.211 0.000 2.356 201 S HA -0.142 4.329 4.470 0.002 0.000 0.223 201 S C 2.015 176.552 174.600 -0.106 0.000 1.032 201 S CA 1.184 59.391 58.200 0.012 0.000 1.005 201 S CB -0.210 62.797 63.200 -0.322 0.000 0.867 201 S HN 0.262 nan 8.310 nan 0.000 0.449 202 R N 0.044 120.526 120.500 -0.030 0.000 2.105 202 R HA -0.060 4.281 4.340 0.002 0.000 0.239 202 R C 2.204 178.459 176.300 -0.075 0.000 1.135 202 R CA 1.552 57.626 56.100 -0.045 0.000 0.967 202 R CB -0.558 29.752 30.300 0.017 0.000 0.861 202 R HN 0.356 nan 8.270 nan 0.000 0.442 203 V N 1.076 120.955 119.914 -0.058 0.000 2.346 203 V HA -0.170 3.951 4.120 0.002 0.000 0.244 203 V C 2.213 178.179 176.094 -0.213 0.000 1.037 203 V CA 1.331 63.586 62.300 -0.074 0.000 1.029 203 V CB -0.260 31.578 31.823 0.024 0.000 0.663 203 V HN 0.257 nan 8.190 nan 0.000 0.454 204 L N -0.326 120.703 121.223 -0.324 0.000 2.265 204 L HA -0.221 4.120 4.340 0.002 0.000 0.215 204 L C 2.549 179.208 176.870 -0.351 0.000 1.117 204 L CA 1.446 56.042 54.840 -0.407 0.000 0.782 204 L CB -0.434 41.407 42.059 -0.364 0.000 0.914 204 L HN 0.422 nan 8.230 nan 0.000 0.441 205 Q N -0.709 118.847 119.800 -0.406 0.000 2.212 205 Q HA -0.025 4.316 4.340 0.002 0.000 0.199 205 Q C 1.119 177.009 176.000 -0.185 0.000 0.950 205 Q CA 0.742 56.216 55.803 -0.547 0.000 0.863 205 Q CB 0.159 28.554 28.738 -0.572 0.000 0.944 205 Q HN 0.526 nan 8.270 nan 0.000 0.465 206 N N 0.850 119.488 118.700 -0.104 0.000 2.203 206 N HA 0.026 4.768 4.740 0.002 0.000 0.207 206 N C -0.383 175.155 175.510 0.046 0.000 1.130 206 N CA 0.317 53.363 53.050 -0.007 0.000 0.861 206 N CB 1.109 39.593 38.487 -0.005 0.000 1.005 206 N HN 0.177 nan 8.380 nan 0.000 0.507 207 T N -1.319 113.258 114.554 0.038 0.000 2.829 207 T HA 0.630 4.981 4.350 0.002 0.000 0.280 207 T C -0.334 174.433 174.700 0.111 0.000 0.999 207 T CA -0.804 61.406 62.100 0.182 0.000 0.983 207 T CB 2.678 71.643 68.868 0.162 0.000 0.968 207 T HN -0.121 nan 8.240 nan 0.000 0.446 208 R N 1.216 121.789 120.500 0.123 0.000 2.539 208 R HA 0.581 4.922 4.340 0.002 0.000 0.295 208 R C -1.936 174.097 176.300 -0.444 0.000 1.138 208 R CA -0.470 55.550 56.100 -0.133 0.000 0.936 208 R CB 0.569 30.831 30.300 -0.063 0.000 1.182 208 R HN 0.996 nan 8.270 nan 0.000 0.459 209 H N 3.569 122.315 119.070 -0.541 0.000 3.085 209 H HA 0.304 4.861 4.556 0.002 0.000 0.356 209 H C -2.076 172.932 175.328 -0.532 0.000 1.178 209 H CA -1.512 54.140 56.048 -0.660 0.000 1.214 209 H CB 2.234 31.519 29.762 -0.794 0.000 1.881 209 H HN 0.344 nan 8.280 nan 0.000 0.538 210 P HA -0.134 nan 4.420 nan 0.000 0.218 210 P C 0.320 177.233 177.300 -0.645 0.000 1.146 210 P CA 1.256 63.773 63.100 -0.971 0.000 0.813 210 P CB 0.114 30.930 31.700 -1.473 0.000 0.778 211 F N -1.565 118.434 119.950 0.082 0.000 2.664 211 F HA 0.276 4.804 4.527 0.002 0.000 0.303 211 F C 1.018 176.875 175.800 0.096 0.000 1.092 211 F CA -0.661 57.409 58.000 0.118 0.000 1.305 211 F CB -0.609 38.474 39.000 0.138 0.000 1.054 211 F HN -0.226 nan 8.300 nan 0.000 0.565 212 L N 0.298 121.634 121.223 0.188 0.000 2.317 212 L HA 0.404 4.745 4.340 0.002 0.000 0.281 212 L C 0.347 177.276 176.870 0.097 0.000 1.024 212 L CA -0.786 54.166 54.840 0.186 0.000 0.810 212 L CB 1.416 43.588 42.059 0.187 0.000 1.240 212 L HN -0.133 nan 8.230 nan 0.000 0.427 213 T N 2.549 117.201 114.554 0.164 0.000 2.792 213 T HA 0.202 4.553 4.350 0.002 0.000 0.286 213 T C 0.420 175.113 174.700 -0.012 0.000 0.970 213 T CA -0.308 61.848 62.100 0.094 0.000 1.187 213 T CB 0.423 69.389 68.868 0.164 0.000 0.915 213 T HN 0.648 nan 8.240 nan 0.000 0.529 214 A N 3.829 126.626 122.820 -0.038 0.000 2.331 214 A HA 0.607 4.928 4.320 0.002 0.000 0.283 214 A C -0.012 177.670 177.584 0.163 0.000 1.142 214 A CA -0.764 51.254 52.037 -0.031 0.000 0.812 214 A CB 0.349 19.196 19.000 -0.256 0.000 1.074 214 A HN 0.782 nan 8.150 nan 0.000 0.497 215 L N 1.718 123.055 121.223 0.190 0.000 2.305 215 L HA 0.485 4.826 4.340 0.002 0.000 0.281 215 L C 0.980 178.060 176.870 0.349 0.000 1.085 215 L CA 0.064 55.026 54.840 0.203 0.000 0.813 215 L CB 1.020 43.114 42.059 0.058 0.000 1.157 215 L HN 0.820 nan 8.230 nan 0.000 0.436 216 K N 4.066 124.469 120.400 0.006 0.000 2.108 216 K HA 0.187 4.508 4.320 0.002 0.000 0.204 216 K C -0.853 175.376 176.600 -0.619 0.000 1.036 216 K CA 1.270 57.182 56.287 -0.624 0.000 0.965 216 K CB 0.084 31.889 32.500 -1.158 0.000 0.804 216 K HN 0.569 nan 8.250 nan 0.000 0.454 217 Y N -1.083 119.177 120.300 -0.067 0.000 2.524 217 Y HA 0.711 5.262 4.550 0.002 0.000 0.347 217 Y C -0.779 175.154 175.900 0.055 0.000 1.005 217 Y CA -1.674 56.459 58.100 0.054 0.000 1.025 217 Y CB 1.918 40.465 38.460 0.146 0.000 1.275 217 Y HN 0.047 nan 8.280 nan 0.000 0.460 218 A N 2.824 125.786 122.820 0.237 0.000 2.393 218 A HA 0.954 5.275 4.320 0.002 0.000 0.306 218 A C -1.367 176.288 177.584 0.119 0.000 1.050 218 A CA -0.646 51.334 52.037 -0.094 0.000 0.724 218 A CB 0.954 19.710 19.000 -0.406 0.000 1.248 218 A HN 0.829 nan 8.150 nan 0.000 0.424 219 F N -0.407 119.676 119.950 0.222 0.000 2.985 219 F HA 0.782 5.310 4.527 0.001 0.000 0.322 219 F C -0.730 175.172 175.800 0.170 0.000 1.187 219 F CA -1.001 57.129 58.000 0.217 0.000 0.910 219 F CB 1.084 40.162 39.000 0.130 0.000 1.411 219 F HN 0.755 nan 8.300 nan 0.000 0.492 220 Q N 0.350 120.404 119.800 0.423 0.000 2.605 220 Q HA 0.785 5.126 4.340 0.002 0.000 0.296 220 Q C -1.629 174.487 176.000 0.195 0.000 1.056 220 Q CA -0.756 55.136 55.803 0.149 0.000 0.778 220 Q CB 2.688 31.309 28.738 -0.195 0.000 1.497 220 Q HN 0.959 nan 8.270 nan 0.000 0.443 221 T N -3.983 110.623 114.554 0.086 0.000 2.864 221 T HA 0.336 4.687 4.350 0.002 0.000 0.289 221 T C 0.582 175.324 174.700 0.070 0.000 1.082 221 T CA -0.729 61.440 62.100 0.115 0.000 1.009 221 T CB 0.822 69.774 68.868 0.141 0.000 1.234 221 T HN 0.665 nan 8.240 nan 0.000 0.526 222 H N 0.743 119.802 119.070 -0.019 0.000 2.554 222 H HA -0.083 4.474 4.556 0.000 0.000 0.292 222 H C 0.416 175.721 175.328 -0.037 0.000 1.066 222 H CA 1.617 57.651 56.048 -0.024 0.000 1.206 222 H CB 0.128 29.882 29.762 -0.014 0.000 1.351 222 H HN 0.748 nan 8.280 nan 0.000 0.598 223 D N -1.799 118.626 120.400 0.042 0.000 2.249 223 D HA 0.085 4.726 4.640 0.002 0.000 0.371 223 D C 0.307 176.567 176.300 -0.065 0.000 1.055 223 D CA -0.133 53.864 54.000 -0.005 0.000 0.897 223 D CB 0.592 41.405 40.800 0.021 0.000 1.466 223 D HN 0.008 nan 8.370 nan 0.000 0.516 224 R N 0.153 120.599 120.500 -0.089 0.000 2.584 224 R HA 0.607 4.948 4.340 0.002 0.000 0.276 224 R C -1.307 174.860 176.300 -0.221 0.000 1.046 224 R CA -0.620 55.408 56.100 -0.120 0.000 0.906 224 R CB 2.466 32.751 30.300 -0.025 0.000 1.215 224 R HN -0.081 nan 8.270 nan 0.000 0.449 225 L N 2.036 123.053 121.223 -0.343 0.000 2.334 225 L HA 0.593 4.934 4.340 0.002 0.000 0.277 225 L C -0.599 176.147 176.870 -0.208 0.000 1.075 225 L CA -0.589 53.928 54.840 -0.539 0.000 0.804 225 L CB 1.484 43.017 42.059 -0.877 0.000 1.174 225 L HN 0.605 nan 8.230 nan 0.000 0.438 226 C N 2.209 121.390 119.300 -0.198 0.000 2.880 226 C HA 0.609 5.070 4.460 0.002 0.000 0.320 226 C C -0.730 174.029 174.990 -0.386 0.000 1.176 226 C CA -0.965 57.940 59.018 -0.188 0.000 1.390 226 C CB 1.521 29.105 27.740 -0.259 0.000 1.846 226 C HN 0.462 nan 8.230 nan 0.000 0.478 227 F N 1.518 121.421 119.950 -0.079 0.000 2.495 227 F HA 0.686 5.215 4.527 0.003 0.000 0.327 227 F C 0.035 175.750 175.800 -0.141 0.000 1.103 227 F CA -0.951 56.976 58.000 -0.122 0.000 0.949 227 F CB 1.257 40.226 39.000 -0.051 0.000 1.142 227 F HN 0.157 nan 8.300 nan 0.000 0.457 228 V N 4.636 124.554 119.914 0.007 0.000 2.409 228 V HA 0.554 4.675 4.120 0.002 0.000 0.291 228 V C -0.256 175.777 176.094 -0.102 0.000 1.020 228 V CA -0.471 61.758 62.300 -0.118 0.000 0.848 228 V CB 1.433 33.091 31.823 -0.274 0.000 0.990 228 V HN 0.759 nan 8.190 nan 0.000 0.430 229 M N 3.427 123.038 119.600 0.017 0.000 2.619 229 M HA 0.485 4.966 4.480 0.002 0.000 0.297 229 M C -0.107 176.372 176.300 0.298 0.000 1.229 229 M CA -0.690 54.685 55.300 0.124 0.000 0.860 229 M CB 2.301 34.976 32.600 0.125 0.000 1.741 229 M HN 0.749 nan 8.290 nan 0.000 0.462 230 E N 0.899 121.312 120.200 0.355 0.000 2.481 230 E HA -0.066 4.285 4.350 0.002 0.000 0.263 230 E C -1.461 175.363 176.600 0.373 0.000 0.992 230 E CA 0.012 56.671 56.400 0.433 0.000 0.938 230 E CB 0.494 30.354 29.700 0.266 0.000 0.933 230 E HN 0.545 nan 8.360 nan 0.000 0.453 231 Y N 1.785 122.224 120.300 0.232 0.000 2.313 231 Y HA 0.407 4.958 4.550 0.002 0.000 0.332 231 Y C -0.647 175.346 175.900 0.155 0.000 1.071 231 Y CA -1.141 57.063 58.100 0.173 0.000 1.169 231 Y CB 1.200 39.740 38.460 0.135 0.000 1.192 231 Y HN 0.620 nan 8.280 nan 0.000 0.487 232 A N 6.451 129.080 122.820 -0.318 0.000 2.412 232 A HA 0.276 4.598 4.320 0.002 0.000 0.334 232 A C 0.535 177.782 177.584 -0.562 0.000 1.419 232 A CA -0.646 51.215 52.037 -0.293 0.000 0.930 232 A CB -0.365 18.597 19.000 -0.062 0.000 1.149 232 A HN 1.010 nan 8.150 nan 0.000 0.515 233 N N 2.360 120.691 118.700 -0.615 0.000 2.272 233 N HA -0.146 4.595 4.740 0.002 0.000 0.185 233 N C 1.563 177.100 175.510 0.044 0.000 1.014 233 N CA 1.436 54.286 53.050 -0.333 0.000 0.870 233 N CB 0.234 38.691 38.487 -0.050 0.000 0.975 233 N HN 0.720 nan 8.380 nan 0.000 0.433 234 G N 0.301 109.065 108.800 -0.060 0.000 2.920 234 G HA2 0.312 4.273 3.960 0.002 0.000 0.208 234 G HA3 0.312 4.273 3.960 0.002 0.000 0.208 234 G C 0.824 175.646 174.900 -0.130 0.000 1.159 234 G CA 0.472 45.522 45.100 -0.084 0.000 0.784 234 G HN 0.515 nan 8.290 nan 0.000 0.535 235 G N 0.271 108.830 108.800 -0.400 0.000 2.693 235 G HA2 0.065 4.026 3.960 0.002 0.000 0.226 235 G HA3 0.065 4.026 3.960 0.002 0.000 0.226 235 G C -0.339 174.353 174.900 -0.346 0.000 1.354 235 G CA -0.022 44.540 45.100 -0.898 0.000 0.873 235 G HN 0.849 nan 8.290 nan 0.000 0.562 236 E N -0.880 119.151 120.200 -0.281 0.000 2.249 236 E HA 0.738 5.089 4.350 0.002 0.000 0.263 236 E C 0.964 177.635 176.600 0.118 0.000 0.950 236 E CA -1.115 55.261 56.400 -0.039 0.000 0.827 236 E CB 0.907 30.605 29.700 -0.003 0.000 1.220 236 E HN 0.383 nan 8.360 nan 0.000 0.411 237 L N 0.319 121.622 121.223 0.133 0.000 2.131 237 L HA 0.001 4.342 4.340 0.002 0.000 0.210 237 L C 1.718 178.721 176.870 0.222 0.000 1.092 237 L CA 1.347 56.308 54.840 0.202 0.000 0.759 237 L CB -1.109 41.002 42.059 0.087 0.000 0.903 237 L HN 0.782 nan 8.230 nan 0.000 0.435 238 F N -0.559 119.424 119.950 0.056 0.000 2.126 238 F HA -0.318 4.210 4.527 0.002 0.000 0.299 238 F C 2.440 178.257 175.800 0.028 0.000 1.096 238 F CA 1.460 59.478 58.000 0.030 0.000 1.255 238 F CB -0.669 38.350 39.000 0.032 0.000 0.997 238 F HN 0.133 nan 8.300 nan 0.000 0.479 239 F N 0.774 120.568 119.950 -0.260 0.000 2.069 239 F HA -0.277 4.251 4.527 0.002 0.000 0.298 239 F C 2.792 178.369 175.800 -0.373 0.000 1.113 239 F CA 2.408 60.173 58.000 -0.393 0.000 1.214 239 F CB -0.776 37.994 39.000 -0.384 0.000 0.978 239 F HN 0.056 nan 8.300 nan 0.000 0.474 240 H N -0.587 118.518 119.070 0.058 0.000 2.389 240 H HA -0.105 4.452 4.556 0.002 0.000 0.299 240 H C 2.213 177.503 175.328 -0.065 0.000 1.081 240 H CA 1.590 57.626 56.048 -0.019 0.000 1.345 240 H CB -0.603 29.150 29.762 -0.014 0.000 1.393 240 H HN 0.337 nan 8.280 nan 0.000 0.520 241 L N 0.821 122.035 121.223 -0.015 0.000 2.027 241 L HA -0.111 4.230 4.340 0.002 0.000 0.206 241 L C 2.417 179.103 176.870 -0.307 0.000 1.074 241 L CA 1.213 55.874 54.840 -0.299 0.000 0.745 241 L CB -0.657 41.148 42.059 -0.422 0.000 0.898 241 L HN -0.017 nan 8.230 nan 0.000 0.433 242 S N -0.458 114.998 115.700 -0.406 0.000 2.389 242 S HA -0.316 4.155 4.470 0.002 0.000 0.231 242 S C 2.139 176.541 174.600 -0.331 0.000 1.052 242 S CA 1.995 59.932 58.200 -0.437 0.000 1.053 242 S CB -0.439 62.360 63.200 -0.667 0.000 0.886 242 S HN 0.455 nan 8.310 nan 0.000 0.456 243 R N 0.640 120.938 120.500 -0.337 0.000 2.066 243 R HA 0.038 4.380 4.340 0.002 0.000 0.224 243 R C 1.938 178.157 176.300 -0.136 0.000 1.122 243 R CA 0.970 56.917 56.100 -0.254 0.000 0.974 243 R CB 0.005 30.125 30.300 -0.299 0.000 0.871 243 R HN 0.351 nan 8.270 nan 0.000 0.435 244 E N 0.088 120.236 120.200 -0.087 0.000 2.358 244 E HA -0.071 4.280 4.350 0.002 0.000 0.195 244 E C 0.540 177.104 176.600 -0.061 0.000 1.010 244 E CA 0.191 56.583 56.400 -0.012 0.000 0.856 244 E CB 0.333 30.122 29.700 0.150 0.000 0.795 244 E HN 0.205 nan 8.360 nan 0.000 0.504 245 R N -1.259 119.161 120.500 -0.134 0.000 2.248 245 R HA -0.181 4.160 4.340 0.002 0.000 0.154 245 R C 0.479 176.673 176.300 -0.176 0.000 0.881 245 R CA 1.485 57.499 56.100 -0.143 0.000 1.877 245 R CB -1.776 28.467 30.300 -0.094 0.000 0.832 245 R HN 0.280 nan 8.270 nan 0.000 0.665 246 V N 0.580 120.407 119.914 -0.146 0.000 3.120 246 V HA 0.681 4.802 4.120 0.002 0.000 0.303 246 V C -1.206 174.879 176.094 -0.014 0.000 1.238 246 V CA -0.900 61.298 62.300 -0.170 0.000 1.008 246 V CB 2.112 33.882 31.823 -0.089 0.000 1.064 246 V HN 0.067 nan 8.190 nan 0.000 0.434 247 F N 1.729 121.675 119.950 -0.007 0.000 2.450 247 F HA 0.660 5.188 4.527 0.002 0.000 0.328 247 F C 1.062 176.855 175.800 -0.012 0.000 1.068 247 F CA -0.603 57.396 58.000 -0.003 0.000 1.007 247 F CB 1.321 40.346 39.000 0.042 0.000 1.251 247 F HN 0.664 nan 8.300 nan 0.000 0.492 248 T N -2.191 112.472 114.554 0.182 0.000 2.856 248 T HA 0.118 4.470 4.350 0.002 0.000 0.306 248 T C 0.957 175.717 174.700 0.100 0.000 1.062 248 T CA -0.474 61.673 62.100 0.078 0.000 1.083 248 T CB 0.624 69.497 68.868 0.008 0.000 0.984 248 T HN 0.639 nan 8.240 nan 0.000 0.542 249 E N 0.336 120.580 120.200 0.073 0.000 2.118 249 E HA -0.209 4.142 4.350 0.002 0.000 0.195 249 E C 1.972 178.626 176.600 0.090 0.000 0.992 249 E CA 1.443 57.918 56.400 0.126 0.000 0.804 249 E CB -0.078 29.670 29.700 0.080 0.000 0.741 249 E HN 0.817 nan 8.360 nan 0.000 0.458 250 E N 1.406 121.596 120.200 -0.017 0.000 2.072 250 E HA -0.178 4.173 4.350 0.002 0.000 0.191 250 E C 1.973 178.538 176.600 -0.057 0.000 0.985 250 E CA 1.253 57.613 56.400 -0.066 0.000 0.801 250 E CB -0.101 29.540 29.700 -0.098 0.000 0.750 250 E HN 0.077 nan 8.360 nan 0.000 0.452 251 R N -0.335 120.105 120.500 -0.100 0.000 2.081 251 R HA -0.066 4.275 4.340 0.002 0.000 0.235 251 R C 2.175 178.366 176.300 -0.182 0.000 1.131 251 R CA 1.488 57.431 56.100 -0.262 0.000 0.960 251 R CB -0.421 29.682 30.300 -0.328 0.000 0.856 251 R HN 0.228 nan 8.270 nan 0.000 0.436 252 A N 0.816 123.708 122.820 0.120 0.000 1.969 252 A HA -0.178 4.143 4.320 0.002 0.000 0.218 252 A C 2.140 179.914 177.584 0.317 0.000 1.169 252 A CA 1.457 53.672 52.037 0.297 0.000 0.635 252 A CB -0.525 18.663 19.000 0.314 0.000 0.810 252 A HN 0.430 nan 8.150 nan 0.000 0.445 253 R N -1.665 119.036 120.500 0.335 0.000 2.092 253 R HA -0.122 4.219 4.340 0.002 0.000 0.231 253 R C 1.891 178.362 176.300 0.284 0.000 1.119 253 R CA 1.684 58.059 56.100 0.459 0.000 0.970 253 R CB -0.479 29.928 30.300 0.178 0.000 0.864 253 R HN 0.448 nan 8.270 nan 0.000 0.440 254 F N 0.391 120.298 119.950 -0.071 0.000 2.069 254 F HA -0.244 4.284 4.527 0.002 0.000 0.298 254 F C 1.476 177.213 175.800 -0.105 0.000 1.113 254 F CA 1.657 59.542 58.000 -0.192 0.000 1.214 254 F CB -0.386 38.369 39.000 -0.408 0.000 0.978 254 F HN 0.007 nan 8.300 nan 0.000 0.474 255 Y N 0.498 120.889 120.300 0.151 0.000 2.200 255 Y HA 0.009 4.560 4.550 0.002 0.000 0.290 255 Y C 2.752 178.649 175.900 -0.005 0.000 1.137 255 Y CA 0.665 58.780 58.100 0.026 0.000 1.163 255 Y CB -1.614 36.927 38.460 0.135 0.000 0.988 255 Y HN 0.124 nan 8.280 nan 0.000 0.518 256 G N 0.021 108.996 108.800 0.291 0.000 2.491 256 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 256 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 256 G C 2.010 177.016 174.900 0.176 0.000 1.180 256 G CA 1.713 47.003 45.100 0.316 0.000 0.774 256 G HN 0.491 nan 8.290 nan 0.000 0.562 257 A N 0.869 123.726 122.820 0.063 0.000 1.917 257 A HA -0.110 4.211 4.320 0.002 0.000 0.219 257 A C 2.205 179.764 177.584 -0.043 0.000 1.182 257 A CA 2.078 54.032 52.037 -0.138 0.000 0.633 257 A CB -0.455 18.264 19.000 -0.468 0.000 0.819 257 A HN 0.518 nan 8.150 nan 0.000 0.448 258 E N -0.594 119.422 120.200 -0.307 0.000 2.150 258 E HA -0.114 4.237 4.350 0.002 0.000 0.193 258 E C 1.879 178.376 176.600 -0.171 0.000 0.985 258 E CA 1.072 57.145 56.400 -0.545 0.000 0.814 258 E CB -0.260 28.689 29.700 -1.250 0.000 0.752 258 E HN 0.737 nan 8.360 nan 0.000 0.466 259 I N 0.694 121.221 120.570 -0.073 0.000 2.233 259 I HA -0.212 3.959 4.170 0.002 0.000 0.243 259 I C 2.370 178.502 176.117 0.025 0.000 1.093 259 I CA 0.616 61.905 61.300 -0.018 0.000 1.380 259 I CB -0.138 37.871 38.000 0.015 0.000 1.067 259 I HN -0.066 nan 8.210 nan 0.000 0.413 260 V N -0.033 119.943 119.914 0.104 0.000 2.392 260 V HA -0.323 3.798 4.120 0.002 0.000 0.249 260 V C 2.584 178.723 176.094 0.075 0.000 1.059 260 V CA 2.200 64.586 62.300 0.142 0.000 1.051 260 V CB -0.660 31.158 31.823 -0.009 0.000 0.658 260 V HN 0.439 nan 8.190 nan 0.000 0.455 261 S N -0.323 115.472 115.700 0.158 0.000 2.343 261 S HA -0.199 4.272 4.470 0.002 0.000 0.219 261 S C 2.225 176.825 174.600 -0.000 0.000 1.033 261 S CA 1.640 59.974 58.200 0.223 0.000 1.014 261 S CB -0.435 63.071 63.200 0.509 0.000 0.915 261 S HN 0.629 nan 8.310 nan 0.000 0.435 262 A N 1.356 124.129 122.820 -0.079 0.000 1.917 262 A HA -0.086 4.236 4.320 0.002 0.000 0.219 262 A C 2.233 179.671 177.584 -0.244 0.000 1.182 262 A CA 1.773 53.583 52.037 -0.378 0.000 0.633 262 A CB -0.906 18.005 19.000 -0.149 0.000 0.819 262 A HN 0.586 nan 8.150 nan 0.000 0.448 263 L N -1.076 120.005 121.223 -0.237 0.000 2.072 263 L HA -0.147 4.194 4.340 0.002 0.000 0.205 263 L C 2.750 179.365 176.870 -0.424 0.000 1.079 263 L CA 1.428 56.006 54.840 -0.438 0.000 0.752 263 L CB -0.521 41.119 42.059 -0.698 0.000 0.906 263 L HN 0.513 nan 8.230 nan 0.000 0.436 264 E N 0.233 120.356 120.200 -0.129 0.000 2.070 264 E HA -0.310 4.041 4.350 0.002 0.000 0.197 264 E C 2.182 178.788 176.600 0.011 0.000 1.004 264 E CA 1.938 58.337 56.400 -0.001 0.000 0.805 264 E CB -0.270 29.437 29.700 0.012 0.000 0.744 264 E HN 0.487 nan 8.360 nan 0.000 0.451 265 Y N 1.136 121.364 120.300 -0.120 0.000 2.128 265 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 265 Y C 2.310 178.184 175.900 -0.043 0.000 1.154 265 Y CA 1.757 59.804 58.100 -0.089 0.000 1.149 265 Y CB -0.447 37.891 38.460 -0.202 0.000 0.976 265 Y HN 0.007 nan 8.280 nan 0.000 0.505 266 L N -0.713 120.440 121.223 -0.118 0.000 2.017 266 L HA -0.276 4.065 4.340 0.002 0.000 0.208 266 L C 2.532 179.408 176.870 0.010 0.000 1.073 266 L CA 1.819 56.605 54.840 -0.090 0.000 0.745 266 L CB -0.748 41.333 42.059 0.036 0.000 0.894 266 L HN 0.392 nan 8.230 nan 0.000 0.432 267 H N -1.092 117.922 119.070 -0.092 0.000 2.353 267 H HA -0.158 4.399 4.556 0.002 0.000 0.300 267 H C 2.550 177.838 175.328 -0.067 0.000 1.090 267 H CA 1.227 57.247 56.048 -0.047 0.000 1.327 267 H CB 0.074 29.854 29.762 0.030 0.000 1.383 267 H HN 0.434 nan 8.280 nan 0.000 0.508 268 S N 1.095 116.810 115.700 0.025 0.000 2.400 268 S HA -0.125 4.346 4.470 0.002 0.000 0.232 268 S C 1.796 176.329 174.600 -0.111 0.000 1.025 268 S CA 0.833 59.005 58.200 -0.047 0.000 0.993 268 S CB -0.051 63.109 63.200 -0.067 0.000 0.808 268 S HN 0.305 nan 8.310 nan 0.000 0.478 269 R N 1.267 121.648 120.500 -0.197 0.000 2.356 269 R HA 0.135 4.476 4.340 0.002 0.000 0.234 269 R C -0.405 175.844 176.300 -0.085 0.000 0.929 269 R CA 0.506 56.498 56.100 -0.181 0.000 1.084 269 R CB -0.756 29.361 30.300 -0.305 0.000 1.105 269 R HN 0.440 nan 8.270 nan 0.000 0.515 270 D N 0.106 120.474 120.400 -0.052 0.000 2.837 270 D HA -0.131 4.510 4.640 0.002 0.000 0.230 270 D C -0.454 175.833 176.300 -0.023 0.000 1.152 270 D CA 0.708 54.686 54.000 -0.037 0.000 0.736 270 D CB -1.650 39.130 40.800 -0.033 0.000 1.084 270 D HN 0.017 nan 8.370 nan 0.000 0.429 271 V N 0.571 120.487 119.914 0.003 0.000 2.427 271 V HA 0.426 4.548 4.120 0.002 0.000 0.286 271 V C 0.697 176.845 176.094 0.089 0.000 1.034 271 V CA -0.806 61.524 62.300 0.050 0.000 0.893 271 V CB 2.302 34.177 31.823 0.086 0.000 0.982 271 V HN -0.047 nan 8.190 nan 0.000 0.452 272 V N 4.946 124.894 119.914 0.056 0.000 2.398 272 V HA 0.224 4.345 4.120 0.002 0.000 0.286 272 V C 0.342 176.499 176.094 0.106 0.000 1.026 272 V CA -0.284 62.056 62.300 0.065 0.000 0.868 272 V CB 1.250 33.067 31.823 -0.011 0.000 0.982 272 V HN 0.887 nan 8.190 nan 0.000 0.443 273 Y N 4.703 124.992 120.300 -0.019 0.000 2.269 273 Y HA 0.022 4.573 4.550 0.002 0.000 0.294 273 Y C 1.897 177.725 175.900 -0.120 0.000 1.120 273 Y CA 1.307 59.350 58.100 -0.095 0.000 1.159 273 Y CB 0.104 38.460 38.460 -0.174 0.000 1.024 273 Y HN 0.683 nan 8.280 nan 0.000 0.532 274 R N -0.686 119.737 120.500 -0.127 0.000 3.977 274 R HA -0.249 4.092 4.340 0.002 0.000 0.428 274 R C -0.338 175.781 176.300 -0.300 0.000 1.079 274 R CA 1.242 57.233 56.100 -0.182 0.000 1.269 274 R CB -2.031 28.182 30.300 -0.145 0.000 1.856 274 R HN 0.372 nan 8.270 nan 0.000 0.551 275 D N 0.244 120.329 120.400 -0.525 0.000 2.837 275 D HA 0.192 4.833 4.640 0.002 0.000 0.340 275 D C -0.264 175.929 176.300 -0.178 0.000 1.451 275 D CA -0.304 53.425 54.000 -0.452 0.000 0.798 275 D CB 0.346 40.762 40.800 -0.640 0.000 1.169 275 D HN 0.048 nan 8.370 nan 0.000 0.449 276 I N 2.621 123.217 120.570 0.043 0.000 2.664 276 I HA 0.052 4.223 4.170 0.002 0.000 0.284 276 I C 0.617 176.546 176.117 -0.314 0.000 1.154 276 I CA 0.779 62.094 61.300 0.024 0.000 1.402 276 I CB -0.406 37.611 38.000 0.028 0.000 1.395 276 I HN 0.184 nan 8.210 nan 0.000 0.545 277 K N 5.131 125.279 120.400 -0.420 0.000 2.575 277 K HA 0.391 4.712 4.320 0.002 0.000 0.279 277 K C 0.160 176.569 176.600 -0.319 0.000 0.969 277 K CA -0.928 54.859 56.287 -0.833 0.000 0.868 277 K CB 1.313 32.982 32.500 -1.386 0.000 1.457 277 K HN 0.133 nan 8.250 nan 0.000 0.426 278 L N 0.841 121.996 121.223 -0.113 0.000 2.051 278 L HA -0.264 4.078 4.340 0.002 0.000 0.214 278 L C 1.798 178.668 176.870 -0.001 0.000 1.076 278 L CA 1.870 56.732 54.840 0.037 0.000 0.758 278 L CB -0.482 41.698 42.059 0.201 0.000 0.890 278 L HN 0.780 nan 8.230 nan 0.000 0.433 279 E N -0.092 120.053 120.200 -0.092 0.000 2.209 279 E HA -0.181 4.170 4.350 0.002 0.000 0.196 279 E C 1.501 178.030 176.600 -0.119 0.000 0.993 279 E CA 0.992 57.325 56.400 -0.112 0.000 0.819 279 E CB -0.100 29.465 29.700 -0.225 0.000 0.745 279 E HN 0.413 nan 8.360 nan 0.000 0.477 280 N N -0.367 118.247 118.700 -0.143 0.000 2.280 280 N HA 0.088 4.829 4.740 0.002 0.000 0.192 280 N C -0.579 174.869 175.510 -0.103 0.000 1.109 280 N CA 0.225 53.197 53.050 -0.131 0.000 0.855 280 N CB 0.472 38.890 38.487 -0.115 0.000 0.974 280 N HN 0.106 nan 8.380 nan 0.000 0.482 281 L N 1.333 122.506 121.223 -0.083 0.000 2.287 281 L HA 0.369 4.710 4.340 0.002 0.000 0.280 281 L C -0.069 176.765 176.870 -0.059 0.000 1.055 281 L CA -0.282 54.512 54.840 -0.077 0.000 0.863 281 L CB 0.546 42.559 42.059 -0.077 0.000 1.245 281 L HN -0.144 nan 8.230 nan 0.000 0.432 282 M N 3.454 123.026 119.600 -0.046 0.000 2.283 282 M HA 0.486 4.967 4.480 0.002 0.000 0.314 282 M C -0.235 176.036 176.300 -0.048 0.000 1.153 282 M CA -0.425 54.852 55.300 -0.039 0.000 1.084 282 M CB 1.720 34.317 32.600 -0.006 0.000 1.468 282 M HN 0.376 nan 8.290 nan 0.000 0.474 283 L N 1.432 122.621 121.223 -0.057 0.000 2.329 283 L HA 0.328 4.669 4.340 0.002 0.000 0.279 283 L C 0.043 176.894 176.870 -0.032 0.000 1.014 283 L CA -1.000 53.813 54.840 -0.045 0.000 0.814 283 L CB 1.662 43.673 42.059 -0.081 0.000 1.257 283 L HN 0.681 nan 8.230 nan 0.000 0.424 284 D N 1.729 122.139 120.400 0.017 0.000 2.447 284 D HA 0.055 4.696 4.640 0.002 0.000 0.265 284 D C 0.891 177.174 176.300 -0.028 0.000 1.250 284 D CA -0.606 53.395 54.000 0.002 0.000 1.046 284 D CB 0.605 41.446 40.800 0.068 0.000 1.095 284 D HN 0.552 nan 8.370 nan 0.000 0.555 285 K N -0.747 119.639 120.400 -0.024 0.000 2.211 285 K HA -0.163 4.158 4.320 0.002 0.000 0.204 285 K C 0.174 176.734 176.600 -0.067 0.000 1.047 285 K CA 1.288 57.554 56.287 -0.035 0.000 0.935 285 K CB -0.228 32.272 32.500 0.000 0.000 0.728 285 K HN 0.256 nan 8.250 nan 0.000 0.452 286 D N 0.405 120.786 120.400 -0.032 0.000 2.339 286 D HA 0.067 4.708 4.640 0.002 0.000 0.217 286 D C 0.830 176.997 176.300 -0.221 0.000 1.050 286 D CA 0.903 54.853 54.000 -0.082 0.000 0.856 286 D CB 0.670 41.503 40.800 0.055 0.000 0.922 286 D HN 0.546 nan 8.370 nan 0.000 0.518 287 G N 1.243 109.942 108.800 -0.168 0.000 2.137 287 G HA2 -0.231 3.731 3.960 0.002 0.000 0.237 287 G HA3 -0.231 3.731 3.960 0.002 0.000 0.237 287 G C 0.090 174.977 174.900 -0.021 0.000 1.002 287 G CA -0.244 44.773 45.100 -0.139 0.000 0.702 287 G HN 0.370 nan 8.290 nan 0.000 0.515 288 H N -0.213 118.968 119.070 0.186 0.000 2.487 288 H HA 0.373 4.930 4.556 0.002 0.000 0.333 288 H C 1.081 176.502 175.328 0.155 0.000 1.114 288 H CA -0.683 55.525 56.048 0.266 0.000 1.310 288 H CB 1.065 31.030 29.762 0.338 0.000 1.462 288 H HN 0.053 nan 8.280 nan 0.000 0.516 289 I N 2.714 123.404 120.570 0.199 0.000 2.710 289 I HA -0.102 4.069 4.170 0.002 0.000 0.286 289 I C 0.566 176.792 176.117 0.181 0.000 1.181 289 I CA 0.517 61.855 61.300 0.063 0.000 1.430 289 I CB 0.085 38.041 38.000 -0.074 0.000 1.367 289 I HN 0.253 nan 8.210 nan 0.000 0.577 290 K N 7.551 128.008 120.400 0.095 0.000 2.535 290 K HA 0.494 4.815 4.320 0.002 0.000 0.253 290 K C -0.516 176.109 176.600 0.042 0.000 0.953 290 K CA -0.620 55.732 56.287 0.108 0.000 0.863 290 K CB 1.871 34.424 32.500 0.089 0.000 1.111 290 K HN 0.423 nan 8.250 nan 0.000 0.431 291 I N 1.482 122.068 120.570 0.028 0.000 2.529 291 I HA 0.135 4.307 4.170 0.002 0.000 0.284 291 I C 0.733 176.850 176.117 -0.001 0.000 1.082 291 I CA 0.349 61.583 61.300 -0.110 0.000 1.406 291 I CB 1.047 38.845 38.000 -0.336 0.000 1.405 291 I HN 0.332 nan 8.210 nan 0.000 0.548 292 T N 3.566 118.066 114.554 -0.090 0.000 2.900 292 T HA 0.247 4.598 4.350 0.002 0.000 0.303 292 T C -1.185 173.466 174.700 -0.081 0.000 1.142 292 T CA -0.213 61.905 62.100 0.030 0.000 1.007 292 T CB 1.091 69.954 68.868 -0.008 0.000 1.156 292 T HN 0.751 nan 8.240 nan 0.000 0.490 293 D N 1.501 121.912 120.400 0.018 0.000 4.161 293 D HA -0.148 4.493 4.640 0.002 0.000 0.246 293 D C -0.403 175.811 176.300 -0.144 0.000 1.064 293 D CA 0.423 54.383 54.000 -0.068 0.000 1.187 293 D CB -1.063 39.624 40.800 -0.189 0.000 0.871 293 D HN 0.429 nan 8.370 nan 0.000 0.413 294 F N 0.895 120.807 119.950 -0.062 0.000 2.645 294 F HA 0.342 4.870 4.527 0.002 0.000 0.300 294 F C 2.304 178.031 175.800 -0.121 0.000 1.115 294 F CA 0.215 58.192 58.000 -0.039 0.000 1.355 294 F CB 0.294 39.306 39.000 0.020 0.000 1.026 294 F HN 0.387 nan 8.300 nan 0.000 0.536 295 G N 0.611 109.390 108.800 -0.035 0.000 2.513 295 G HA2 -0.251 3.710 3.960 0.002 0.000 0.219 295 G HA3 -0.251 3.710 3.960 0.002 0.000 0.219 295 G C 1.506 176.276 174.900 -0.217 0.000 1.160 295 G CA 0.824 45.891 45.100 -0.056 0.000 0.767 295 G HN 0.412 nan 8.290 nan 0.000 0.571 296 L N 0.385 121.397 121.223 -0.352 0.000 2.628 296 L HA 0.246 4.587 4.340 0.002 0.000 0.229 296 L C 0.961 177.660 176.870 -0.286 0.000 1.137 296 L CA -0.983 53.585 54.840 -0.454 0.000 0.909 296 L CB 0.004 41.802 42.059 -0.435 0.000 1.137 296 L HN 0.124 nan 8.230 nan 0.000 0.470 297 C N 0.918 120.114 119.300 -0.173 0.000 2.741 297 C HA 0.061 4.522 4.460 0.002 0.000 0.403 297 C C 0.840 175.836 174.990 0.010 0.000 1.282 297 C CA 0.198 59.194 59.018 -0.037 0.000 2.053 297 C CB 0.100 27.914 27.740 0.123 0.000 2.731 297 C HN 0.245 nan 8.230 nan 0.000 0.680 298 K N 1.675 122.094 120.400 0.032 0.000 2.507 298 K HA 0.345 4.666 4.320 0.002 0.000 0.251 298 K C -0.535 176.084 176.600 0.032 0.000 0.943 298 K CA -0.100 56.209 56.287 0.036 0.000 0.794 298 K CB 0.882 33.392 32.500 0.017 0.000 1.188 298 K HN 0.731 nan 8.250 nan 0.000 0.428 299 E N 1.267 121.486 120.200 0.032 0.000 2.280 299 E HA 0.417 4.768 4.350 0.002 0.000 0.261 299 E C 0.275 176.874 176.600 -0.002 0.000 1.088 299 E CA -0.291 56.120 56.400 0.018 0.000 0.915 299 E CB 0.921 30.635 29.700 0.023 0.000 1.141 299 E HN 0.818 nan 8.360 nan 0.000 0.433 300 G N 0.830 109.623 108.800 -0.010 0.000 2.141 300 G HA2 -0.194 3.767 3.960 0.002 0.000 0.242 300 G HA3 -0.194 3.767 3.960 0.002 0.000 0.242 300 G C 0.050 174.932 174.900 -0.031 0.000 0.982 300 G CA -0.323 44.766 45.100 -0.018 0.000 0.662 300 G HN 0.328 nan 8.290 nan 0.000 0.527 301 I N 2.897 123.444 120.570 -0.039 0.000 2.377 301 I HA 0.351 4.522 4.170 0.002 0.000 0.282 301 I C 0.760 176.839 176.117 -0.064 0.000 1.091 301 I CA -0.653 60.612 61.300 -0.059 0.000 1.207 301 I CB 0.040 37.996 38.000 -0.074 0.000 1.429 301 I HN 0.298 nan 8.210 nan 0.000 0.491 302 S N 3.584 119.256 115.700 -0.047 0.000 2.525 302 S HA 0.571 5.042 4.470 0.002 0.000 0.290 302 S C 0.165 174.745 174.600 -0.033 0.000 1.152 302 S CA -0.650 57.527 58.200 -0.037 0.000 1.072 302 S CB 2.326 65.511 63.200 -0.024 0.000 1.027 302 S HN 0.552 nan 8.310 nan 0.000 0.500 303 D N 2.542 122.928 120.400 -0.023 0.000 3.740 303 D HA -0.223 4.418 4.640 0.002 0.000 0.147 303 D C 1.243 177.535 176.300 -0.014 0.000 0.885 303 D CA 2.175 56.169 54.000 -0.009 0.000 1.051 303 D CB -1.435 39.363 40.800 -0.002 0.000 0.480 303 D HN 0.870 nan 8.370 nan 0.000 0.469 304 G N 0.316 109.110 108.800 -0.010 0.000 3.262 304 G HA2 0.435 4.396 3.960 0.002 0.000 0.228 304 G HA3 0.435 4.396 3.960 0.002 0.000 0.228 304 G C 0.457 175.340 174.900 -0.027 0.000 1.197 304 G CA 0.820 45.914 45.100 -0.011 0.000 0.819 304 G HN 0.678 nan 8.290 nan 0.000 0.531 305 A N 0.487 123.284 122.820 -0.039 0.000 2.448 305 A HA 0.587 4.908 4.320 0.002 0.000 0.239 305 A C 0.888 178.426 177.584 -0.077 0.000 1.080 305 A CA 0.766 52.771 52.037 -0.055 0.000 0.779 305 A CB 0.205 19.172 19.000 -0.055 0.000 1.026 305 A HN 0.661 nan 8.150 nan 0.000 0.499 306 T N -1.387 113.103 114.554 -0.106 0.000 2.887 306 T HA 0.773 5.124 4.350 0.002 0.000 0.292 306 T C -0.373 174.178 174.700 -0.247 0.000 1.087 306 T CA -0.752 61.244 62.100 -0.173 0.000 1.009 306 T CB 1.234 70.011 68.868 -0.152 0.000 1.203 306 T HN 0.577 nan 8.240 nan 0.000 0.518 307 M N 0.509 119.827 119.600 -0.469 0.000 2.658 307 M HA 0.607 5.088 4.480 0.002 0.000 0.295 307 M C -0.646 175.239 176.300 -0.692 0.000 1.248 307 M CA -0.791 54.181 55.300 -0.547 0.000 0.843 307 M CB 2.801 35.014 32.600 -0.645 0.000 1.749 307 M HN 0.572 nan 8.290 nan 0.000 0.464 311 C N 2.727 121.903 119.300 -0.207 0.000 3.295 311 C HA 1.060 5.521 4.460 0.002 0.000 0.341 311 C C 0.177 174.997 174.990 -0.284 0.000 1.418 311 C CA -0.145 58.718 59.018 -0.258 0.000 1.240 311 C CB 1.214 28.891 27.740 -0.105 0.000 1.562 311 C HN 2.158 nan 8.230 nan 0.000 0.457 312 G N 0.332 108.984 108.800 -0.248 0.000 2.362 312 G HA2 0.406 4.367 3.960 0.002 0.000 0.517 312 G HA3 0.406 4.367 3.960 0.002 0.000 0.517 312 G C -0.841 173.959 174.900 -0.166 0.000 1.256 312 G CA -0.103 44.869 45.100 -0.212 0.000 1.027 312 G HN 1.535 nan 8.290 nan 0.000 0.491 313 T N 2.502 117.010 114.554 -0.076 0.000 2.797 313 T HA 0.589 4.940 4.350 0.002 0.000 0.279 313 T C -1.395 173.359 174.700 0.090 0.000 0.991 313 T CA -0.664 61.444 62.100 0.012 0.000 0.979 313 T CB 2.264 71.172 68.868 0.068 0.000 0.943 313 T HN 0.279 nan 8.240 nan 0.000 0.444 314 P HA -0.131 nan 4.420 nan 0.000 0.216 314 P C 1.152 178.560 177.300 0.180 0.000 1.157 314 P CA 1.124 64.271 63.100 0.077 0.000 0.880 314 P CB 0.257 31.786 31.700 -0.285 0.000 0.791 315 E N -2.253 118.028 120.200 0.134 0.000 2.204 315 E HA -0.160 4.191 4.350 0.002 0.000 0.195 315 E C 1.161 177.762 176.600 0.002 0.000 0.990 315 E CA 1.093 57.536 56.400 0.072 0.000 0.821 315 E CB -0.680 29.020 29.700 0.000 0.000 0.750 315 E HN 0.477 nan 8.360 nan 0.000 0.477 316 Y N -0.431 119.970 120.300 0.169 0.000 2.458 316 Y HA 0.241 4.792 4.550 0.002 0.000 0.256 316 Y C 0.212 176.292 175.900 0.301 0.000 1.159 316 Y CA -0.425 57.811 58.100 0.227 0.000 1.261 316 Y CB 0.374 38.898 38.460 0.107 0.000 1.119 316 Y HN -0.118 nan 8.280 nan 0.000 0.524 317 L N 1.030 122.397 121.223 0.240 0.000 2.453 317 L HA 0.236 4.577 4.340 0.002 0.000 0.272 317 L C 0.735 177.422 176.870 -0.304 0.000 1.182 317 L CA -0.566 54.250 54.840 -0.040 0.000 0.858 317 L CB 0.440 42.381 42.059 -0.196 0.000 1.120 317 L HN 0.113 nan 8.230 nan 0.000 0.474 318 A N 5.298 127.719 122.820 -0.666 0.000 2.407 318 A HA 0.316 4.637 4.320 0.002 0.000 0.248 318 A C -1.586 175.449 177.584 -0.915 0.000 1.082 318 A CA -1.156 50.070 52.037 -1.353 0.000 0.785 318 A CB 0.173 18.690 19.000 -0.804 0.000 1.020 318 A HN 0.600 nan 8.150 nan 0.000 0.489 319 P HA -0.247 nan 4.420 nan 0.000 0.215 319 P C 1.436 178.502 177.300 -0.390 0.000 1.157 319 P CA 1.815 64.567 63.100 -0.579 0.000 0.874 319 P CB 0.082 31.479 31.700 -0.504 0.000 0.790 320 E N -0.114 119.882 120.200 -0.340 0.000 2.160 320 E HA -0.135 4.216 4.350 0.002 0.000 0.195 320 E C 1.771 178.250 176.600 -0.202 0.000 0.991 320 E CA 1.468 57.748 56.400 -0.199 0.000 0.810 320 E CB -1.490 28.150 29.700 -0.101 0.000 0.742 320 E HN 0.118 nan 8.360 nan 0.000 0.466 321 V N 1.389 121.099 119.914 -0.339 0.000 2.759 321 V HA -0.145 3.976 4.120 0.002 0.000 0.256 321 V C 2.364 178.345 176.094 -0.189 0.000 1.080 321 V CA 1.094 63.193 62.300 -0.335 0.000 1.101 321 V CB -0.530 30.964 31.823 -0.549 0.000 0.698 321 V HN 0.196 nan 8.190 nan 0.000 0.477 322 L N -0.632 120.422 121.223 -0.282 0.000 2.591 322 L HA 0.187 4.528 4.340 0.002 0.000 0.228 322 L C 0.896 177.581 176.870 -0.309 0.000 1.133 322 L CA 0.336 54.968 54.840 -0.346 0.000 0.880 322 L CB -0.035 41.799 42.059 -0.374 0.000 1.033 322 L HN 0.380 nan 8.230 nan 0.000 0.450 323 E N -0.830 119.227 120.200 -0.239 0.000 2.259 323 E HA 0.219 4.570 4.350 0.002 0.000 0.257 323 E C -0.710 175.784 176.600 -0.177 0.000 0.998 323 E CA -0.919 55.371 56.400 -0.184 0.000 0.866 323 E CB 1.175 30.797 29.700 -0.129 0.000 1.220 323 E HN -0.032 nan 8.360 nan 0.000 0.415 324 D N 0.769 121.085 120.400 -0.139 0.000 2.398 324 D HA 0.083 4.724 4.640 0.002 0.000 0.247 324 D C 0.595 176.856 176.300 -0.065 0.000 1.227 324 D CA 0.138 54.068 54.000 -0.117 0.000 0.980 324 D CB 0.453 41.194 40.800 -0.099 0.000 1.106 324 D HN 0.559 nan 8.370 nan 0.000 0.493 325 N N -0.664 118.004 118.700 -0.052 0.000 1.476 325 N HA -0.203 4.538 4.740 0.002 0.000 0.130 325 N C -1.207 174.295 175.510 -0.014 0.000 0.863 325 N CA 0.938 53.966 53.050 -0.036 0.000 0.896 325 N CB -0.622 37.843 38.487 -0.036 0.000 1.018 325 N HN 0.602 nan 8.380 nan 0.000 0.624 326 D N -0.333 120.047 120.400 -0.033 0.000 2.384 326 D HA 0.588 5.230 4.640 0.002 0.000 0.250 326 D C -0.636 175.650 176.300 -0.023 0.000 1.029 326 D CA -0.060 53.875 54.000 -0.107 0.000 0.990 326 D CB 0.791 41.501 40.800 -0.150 0.000 1.175 326 D HN 0.565 nan 8.370 nan 0.000 0.532 327 Y N -2.918 117.361 120.300 -0.035 0.000 2.677 327 Y HA 0.788 5.339 4.550 0.002 0.000 0.334 327 Y C -0.060 175.822 175.900 -0.030 0.000 1.154 327 Y CA -1.313 56.766 58.100 -0.036 0.000 1.070 327 Y CB 1.067 39.499 38.460 -0.047 0.000 1.294 327 Y HN 0.597 nan 8.280 nan 0.000 0.475 328 G N -0.024 108.891 108.800 0.192 0.000 3.209 328 G HA2 0.417 4.378 3.960 0.002 0.000 0.236 328 G HA3 0.417 4.378 3.960 0.002 0.000 0.236 328 G C -0.190 174.791 174.900 0.135 0.000 1.329 328 G CA -0.934 44.218 45.100 0.087 0.000 1.015 328 G HN 0.887 nan 8.290 nan 0.000 0.571 329 R N -1.111 119.402 120.500 0.022 0.000 2.236 329 R HA 0.236 4.577 4.340 0.002 0.000 0.208 329 R C 2.019 178.336 176.300 0.028 0.000 1.036 329 R CA 1.243 57.285 56.100 -0.095 0.000 1.001 329 R CB -0.254 29.809 30.300 -0.395 0.000 0.896 329 R HN 0.331 nan 8.270 nan 0.000 0.464 330 A N 2.079 125.011 122.820 0.186 0.000 2.178 330 A HA -0.068 4.253 4.320 0.002 0.000 0.218 330 A C 2.329 180.074 177.584 0.268 0.000 1.157 330 A CA 1.253 53.509 52.037 0.365 0.000 0.689 330 A CB -0.536 18.666 19.000 0.337 0.000 0.787 330 A HN 0.323 nan 8.150 nan 0.000 0.465 331 V N -1.946 118.054 119.914 0.143 0.000 2.469 331 V HA -0.261 3.860 4.120 0.002 0.000 0.251 331 V C 1.655 177.820 176.094 0.119 0.000 1.064 331 V CA 2.413 64.770 62.300 0.096 0.000 1.066 331 V CB -0.854 30.943 31.823 -0.044 0.000 0.667 331 V HN 0.403 nan 8.190 nan 0.000 0.461 332 D N -0.285 120.098 120.400 -0.029 0.000 2.219 332 D HA -0.098 4.543 4.640 0.002 0.000 0.205 332 D C 1.784 177.963 176.300 -0.202 0.000 0.970 332 D CA 1.587 55.475 54.000 -0.187 0.000 0.851 332 D CB -0.278 40.294 40.800 -0.379 0.000 0.943 332 D HN 0.762 nan 8.370 nan 0.000 0.488 333 W N 0.175 121.606 121.300 0.218 0.000 2.453 333 W HA 0.003 4.664 4.660 0.002 0.000 0.289 333 W C 2.362 178.990 176.519 0.181 0.000 1.215 333 W CA -0.484 56.961 57.345 0.167 0.000 1.297 333 W CB -0.508 29.048 29.460 0.159 0.000 1.113 333 W HN 0.004 nan 8.180 nan 0.000 0.551 334 W N 1.758 123.218 121.300 0.268 0.000 2.317 334 W HA -0.227 4.434 4.660 0.002 0.000 0.318 334 W C 1.955 178.574 176.519 0.166 0.000 1.227 334 W CA 2.530 59.982 57.345 0.179 0.000 1.269 334 W CB -1.078 28.452 29.460 0.117 0.000 1.155 334 W HN -0.004 nan 8.180 nan 0.000 0.484 335 G N 1.338 110.326 108.800 0.313 0.000 2.442 335 G HA2 -0.327 3.634 3.960 0.002 0.000 0.219 335 G HA3 -0.327 3.634 3.960 0.002 0.000 0.219 335 G C 1.406 176.381 174.900 0.126 0.000 1.141 335 G CA 1.194 46.430 45.100 0.227 0.000 0.763 335 G HN 0.335 nan 8.290 nan 0.000 0.554 336 L N 1.496 122.794 121.223 0.124 0.000 2.046 336 L HA 0.173 4.514 4.340 0.002 0.000 0.208 336 L C 2.789 179.711 176.870 0.088 0.000 1.077 336 L CA 2.369 57.291 54.840 0.137 0.000 0.747 336 L CB -1.014 41.203 42.059 0.264 0.000 0.896 336 L HN 0.145 nan 8.230 nan 0.000 0.432 337 G N -0.991 107.821 108.800 0.020 0.000 2.442 337 G HA2 -0.201 3.760 3.960 0.002 0.000 0.219 337 G HA3 -0.201 3.760 3.960 0.002 0.000 0.219 337 G C 1.475 176.297 174.900 -0.130 0.000 1.141 337 G CA 1.147 46.193 45.100 -0.091 0.000 0.763 337 G HN 0.359 nan 8.290 nan 0.000 0.554 338 V N 1.188 120.990 119.914 -0.186 0.000 2.307 338 V HA -0.180 3.941 4.120 0.002 0.000 0.245 338 V C 3.188 179.321 176.094 0.066 0.000 1.045 338 V CA 1.743 63.954 62.300 -0.148 0.000 1.024 338 V CB -0.510 31.228 31.823 -0.142 0.000 0.651 338 V HN 0.404 nan 8.190 nan 0.000 0.449 339 V N -2.237 117.788 119.914 0.185 0.000 2.407 339 V HA -0.256 3.865 4.120 0.002 0.000 0.248 339 V C 2.329 178.503 176.094 0.133 0.000 1.055 339 V CA 1.975 64.390 62.300 0.193 0.000 1.049 339 V CB -0.830 31.091 31.823 0.163 0.000 0.662 339 V HN 0.381 nan 8.190 nan 0.000 0.455 340 M N -0.723 118.937 119.600 0.100 0.000 2.132 340 M HA -0.052 4.429 4.480 0.002 0.000 0.263 340 M C 2.348 178.670 176.300 0.037 0.000 1.065 340 M CA 2.101 57.437 55.300 0.059 0.000 1.122 340 M CB -1.187 31.399 32.600 -0.022 0.000 1.365 340 M HN 0.580 nan 8.290 nan 0.000 0.411 341 Y N 1.864 122.115 120.300 -0.083 0.000 2.097 341 Y HA -0.240 4.312 4.550 0.002 0.000 0.282 341 Y C 2.198 178.049 175.900 -0.083 0.000 1.152 341 Y CA 2.048 60.095 58.100 -0.089 0.000 1.136 341 Y CB -0.373 37.998 38.460 -0.148 0.000 0.975 341 Y HN 0.327 nan 8.280 nan 0.000 0.498 342 E N -0.366 119.953 120.200 0.199 0.000 2.058 342 E HA -0.285 4.066 4.350 0.002 0.000 0.194 342 E C 2.267 178.832 176.600 -0.058 0.000 0.997 342 E CA 1.814 58.263 56.400 0.082 0.000 0.801 342 E CB -0.313 29.433 29.700 0.078 0.000 0.746 342 E HN 0.544 nan 8.360 nan 0.000 0.450 343 M N -0.396 119.177 119.600 -0.045 0.000 2.108 343 M HA -0.197 4.284 4.480 0.002 0.000 0.261 343 M C 2.244 178.485 176.300 -0.099 0.000 1.066 343 M CA 1.541 56.770 55.300 -0.117 0.000 1.107 343 M CB -0.121 32.563 32.600 0.140 0.000 1.356 343 M HN 0.189 nan 8.290 nan 0.000 0.406 344 M N -2.043 117.509 119.600 -0.080 0.000 2.534 344 M HA -0.042 4.440 4.480 0.002 0.000 0.263 344 M C 1.619 177.819 176.300 -0.166 0.000 1.152 344 M CA 0.579 55.828 55.300 -0.086 0.000 1.145 344 M CB 0.427 32.977 32.600 -0.084 0.000 1.333 344 M HN 0.335 nan 8.290 nan 0.000 0.477 345 C N -0.314 118.821 119.300 -0.275 0.000 3.065 345 C HA 0.403 4.864 4.460 0.002 0.000 0.285 345 C C 1.641 176.530 174.990 -0.167 0.000 1.257 345 C CA 0.126 58.959 59.018 -0.308 0.000 1.691 345 C CB -0.415 26.896 27.740 -0.716 0.000 2.089 345 C HN 0.801 nan 8.230 nan 0.000 0.630 346 G N 2.064 110.783 108.800 -0.135 0.000 2.143 346 G HA2 -0.241 3.720 3.960 0.002 0.000 0.248 346 G HA3 -0.241 3.720 3.960 0.002 0.000 0.248 346 G C 0.001 174.869 174.900 -0.055 0.000 0.991 346 G CA 0.650 45.683 45.100 -0.112 0.000 0.689 346 G HN 0.799 nan 8.290 nan 0.000 0.522 347 R N -1.705 118.806 120.500 0.018 0.000 2.733 347 R HA 0.746 5.087 4.340 0.002 0.000 0.272 347 R C -0.396 175.953 176.300 0.083 0.000 1.029 347 R CA -1.326 54.794 56.100 0.033 0.000 0.888 347 R CB 0.731 31.045 30.300 0.023 0.000 1.251 347 R HN 0.127 nan 8.270 nan 0.000 0.464 348 L N 1.789 122.988 121.223 -0.041 0.000 2.461 348 L HA 0.218 4.559 4.340 0.002 0.000 0.272 348 L C -1.242 175.417 176.870 -0.350 0.000 1.197 348 L CA -1.735 53.005 54.840 -0.166 0.000 0.836 348 L CB 0.834 42.804 42.059 -0.148 0.000 1.105 348 L HN 0.626 nan 8.230 nan 0.000 0.477 349 P HA -0.079 nan 4.420 nan 0.000 0.220 349 P C -0.288 176.319 177.300 -1.155 0.000 1.152 349 P CA 1.225 63.470 63.100 -1.425 0.000 0.812 349 P CB 0.235 30.785 31.700 -1.918 0.000 0.792 350 F N -0.947 118.887 119.950 -0.194 0.000 2.547 350 F HA 0.514 5.042 4.527 0.002 0.000 0.316 350 F C -0.453 175.379 175.800 0.054 0.000 1.121 350 F CA -1.209 56.760 58.000 -0.052 0.000 0.911 350 F CB 1.482 40.475 39.000 -0.012 0.000 1.179 350 F HN -0.234 nan 8.300 nan 0.000 0.443 351 Y N 3.515 123.875 120.300 0.101 0.000 2.401 351 Y HA 0.482 5.033 4.550 0.002 0.000 0.330 351 Y C -1.594 174.333 175.900 0.045 0.000 1.071 351 Y CA -0.913 57.217 58.100 0.050 0.000 1.049 351 Y CB 1.432 39.896 38.460 0.007 0.000 1.239 351 Y HN 0.704 nan 8.280 nan 0.000 0.437 352 N N 4.086 122.260 118.700 -0.876 0.000 2.277 352 N HA 0.133 4.874 4.740 0.002 0.000 0.286 352 N C -0.128 174.797 175.510 -0.975 0.000 1.140 352 N CA -0.333 52.225 53.050 -0.820 0.000 0.799 352 N CB 2.297 40.587 38.487 -0.329 0.000 1.596 352 N HN 0.941 nan 8.380 nan 0.000 0.473 353 Q N 0.166 119.596 119.800 -0.618 0.000 2.378 353 Q HA 0.060 4.401 4.340 0.002 0.000 0.205 353 Q C -0.216 175.660 176.000 -0.207 0.000 0.954 353 Q CA 0.852 56.497 55.803 -0.263 0.000 0.901 353 Q CB 0.299 29.030 28.738 -0.012 0.000 0.981 353 Q HN 0.426 nan 8.270 nan 0.000 0.483 354 D N 0.244 120.510 120.400 -0.224 0.000 2.249 354 D HA 0.035 4.676 4.640 0.002 0.000 0.246 354 D C -0.004 176.161 176.300 -0.225 0.000 1.114 354 D CA -0.282 53.583 54.000 -0.225 0.000 0.854 354 D CB 0.712 41.412 40.800 -0.167 0.000 1.132 354 D HN 0.344 nan 8.370 nan 0.000 0.461 355 H N 2.190 121.024 119.070 -0.394 0.000 2.457 355 H HA -0.085 4.472 4.556 0.002 0.000 0.294 355 H C 1.170 175.931 175.328 -0.945 0.000 1.064 355 H CA 0.837 56.423 56.048 -0.770 0.000 1.330 355 H CB 0.821 30.148 29.762 -0.724 0.000 1.395 355 H HN 0.559 nan 8.280 nan 0.000 0.541 356 E N 0.511 120.523 120.200 -0.313 0.000 2.072 356 E HA -0.086 4.265 4.350 0.002 0.000 0.190 356 E C 2.222 178.760 176.600 -0.104 0.000 0.982 356 E CA 0.308 56.624 56.400 -0.141 0.000 0.803 356 E CB 0.222 29.891 29.700 -0.051 0.000 0.755 356 E HN 0.281 nan 8.360 nan 0.000 0.453 357 R N 0.619 121.039 120.500 -0.132 0.000 2.092 357 R HA -0.085 4.257 4.340 0.002 0.000 0.231 357 R C 2.452 178.688 176.300 -0.107 0.000 1.119 357 R CA 0.609 56.649 56.100 -0.099 0.000 0.970 357 R CB -0.785 29.451 30.300 -0.106 0.000 0.864 357 R HN 0.191 nan 8.270 nan 0.000 0.440 358 L N 0.474 121.582 121.223 -0.190 0.000 2.012 358 L HA -0.100 4.241 4.340 0.002 0.000 0.210 358 L C 2.125 178.999 176.870 0.007 0.000 1.073 358 L CA 1.694 56.443 54.840 -0.152 0.000 0.748 358 L CB -0.701 41.198 42.059 -0.267 0.000 0.891 358 L HN 0.049 nan 8.230 nan 0.000 0.431 359 F N -0.154 119.756 119.950 -0.066 0.000 2.102 359 F HA -0.219 4.309 4.527 0.002 0.000 0.298 359 F C 2.443 178.165 175.800 -0.131 0.000 1.105 359 F CA 0.945 58.891 58.000 -0.089 0.000 1.239 359 F CB -0.371 38.608 39.000 -0.034 0.000 0.991 359 F HN 0.165 nan 8.300 nan 0.000 0.474 360 E N 0.866 121.117 120.200 0.085 0.000 2.114 360 E HA -0.261 4.091 4.350 0.002 0.000 0.199 360 E C 2.131 178.684 176.600 -0.079 0.000 1.008 360 E CA 1.553 57.947 56.400 -0.010 0.000 0.810 360 E CB -0.340 29.351 29.700 -0.014 0.000 0.739 360 E HN 0.448 nan 8.360 nan 0.000 0.456 361 L N 0.259 121.424 121.223 -0.096 0.000 2.027 361 L HA -0.180 4.161 4.340 0.002 0.000 0.206 361 L C 2.448 178.972 176.870 -0.577 0.000 1.074 361 L CA 0.887 55.621 54.840 -0.177 0.000 0.745 361 L CB -0.341 41.706 42.059 -0.020 0.000 0.898 361 L HN 0.141 nan 8.230 nan 0.000 0.433 362 I N -0.290 119.919 120.570 -0.602 0.000 2.163 362 I HA -0.339 3.832 4.170 0.002 0.000 0.243 362 I C 2.425 178.232 176.117 -0.517 0.000 1.085 362 I CA 1.551 62.363 61.300 -0.814 0.000 1.347 362 I CB -0.239 37.570 38.000 -0.317 0.000 1.044 362 I HN 0.190 nan 8.210 nan 0.000 0.408 363 L N -0.658 120.382 121.223 -0.306 0.000 2.093 363 L HA -0.171 4.170 4.340 0.002 0.000 0.208 363 L C 2.204 178.980 176.870 -0.156 0.000 1.085 363 L CA 1.057 55.768 54.840 -0.215 0.000 0.755 363 L CB -0.171 41.798 42.059 -0.150 0.000 0.904 363 L HN 0.331 nan 8.230 nan 0.000 0.435 364 M N -2.169 117.342 119.600 -0.148 0.000 2.393 364 M HA 0.180 4.661 4.480 0.002 0.000 0.270 364 M C 0.363 176.643 176.300 -0.034 0.000 1.127 364 M CA 0.196 55.453 55.300 -0.072 0.000 1.104 364 M CB -0.084 32.485 32.600 -0.052 0.000 1.523 364 M HN -0.094 nan 8.290 nan 0.000 0.546 365 E N 3.223 123.395 120.200 -0.046 0.000 2.249 365 E HA 0.182 4.533 4.350 0.002 0.000 0.280 365 E C -0.516 176.196 176.600 0.187 0.000 1.016 365 E CA -0.145 56.303 56.400 0.079 0.000 0.830 365 E CB 0.863 30.650 29.700 0.144 0.000 1.081 365 E HN 0.244 nan 8.360 nan 0.000 0.395 366 E N 4.637 124.922 120.200 0.141 0.000 2.354 366 E HA 0.188 4.539 4.350 0.002 0.000 0.269 366 E C 0.375 177.020 176.600 0.076 0.000 1.036 366 E CA -0.519 55.956 56.400 0.125 0.000 0.876 366 E CB 0.624 30.363 29.700 0.064 0.000 1.009 366 E HN 0.534 nan 8.360 nan 0.000 0.416 367 I N -0.453 120.099 120.570 -0.030 0.000 2.836 367 I HA 0.207 4.378 4.170 0.002 0.000 0.285 367 I C 0.084 175.932 176.117 -0.448 0.000 1.174 367 I CA -0.505 60.583 61.300 -0.353 0.000 1.405 367 I CB 0.292 37.953 38.000 -0.566 0.000 1.385 367 I HN 0.403 nan 8.210 nan 0.000 0.594 368 R N 3.278 123.501 120.500 -0.462 0.000 2.832 368 R HA 0.718 5.059 4.340 0.002 0.000 0.271 368 R C -1.581 174.451 176.300 -0.446 0.000 0.996 368 R CA -0.655 55.230 56.100 -0.358 0.000 0.977 368 R CB 1.950 32.176 30.300 -0.124 0.000 1.168 368 R HN 0.462 nan 8.270 nan 0.000 0.482 369 F N 0.751 120.731 119.950 0.050 0.000 2.565 369 F HA 0.406 4.934 4.527 0.002 0.000 0.313 369 F C -1.917 173.855 175.800 -0.046 0.000 1.091 369 F CA -2.785 55.200 58.000 -0.026 0.000 0.915 369 F CB 1.206 40.190 39.000 -0.026 0.000 1.208 369 F HN 0.269 nan 8.300 nan 0.000 0.453 370 P HA 0.256 nan 4.420 nan 0.000 0.268 370 P C 0.647 177.978 177.300 0.051 0.000 1.205 370 P CA -0.234 62.888 63.100 0.038 0.000 0.771 370 P CB 0.843 32.530 31.700 -0.021 0.000 0.858 371 R N 0.783 121.304 120.500 0.035 0.000 2.091 371 R HA -0.117 4.224 4.340 0.002 0.000 0.238 371 R C 1.854 178.158 176.300 0.008 0.000 1.136 371 R CA 2.102 58.219 56.100 0.029 0.000 0.959 371 R CB -1.045 29.267 30.300 0.020 0.000 0.856 371 R HN 0.660 nan 8.270 nan 0.000 0.437 372 T N -0.826 113.726 114.554 -0.003 0.000 3.072 372 T HA 0.007 4.358 4.350 0.002 0.000 0.266 372 T C 0.822 175.507 174.700 -0.024 0.000 1.127 372 T CA -0.077 62.015 62.100 -0.014 0.000 1.107 372 T CB -0.125 68.733 68.868 -0.016 0.000 0.910 372 T HN -0.079 nan 8.240 nan 0.000 0.513 373 L N 4.105 125.309 121.223 -0.032 0.000 2.559 373 L HA 0.194 4.535 4.340 0.002 0.000 0.282 373 L C 0.822 177.656 176.870 -0.060 0.000 1.232 373 L CA -0.113 54.694 54.840 -0.056 0.000 0.885 373 L CB 0.152 42.157 42.059 -0.090 0.000 1.131 373 L HN 0.506 nan 8.230 nan 0.000 0.498 374 S N 5.047 120.721 115.700 -0.043 0.000 2.573 374 S HA 0.216 4.687 4.470 0.002 0.000 0.277 374 S C -1.721 172.845 174.600 -0.056 0.000 1.346 374 S CA -0.735 57.443 58.200 -0.037 0.000 1.034 374 S CB 0.387 63.576 63.200 -0.019 0.000 0.879 374 S HN 0.616 nan 8.310 nan 0.000 0.528 375 P HA -0.184 nan 4.420 nan 0.000 0.216 375 P C 1.705 178.985 177.300 -0.034 0.000 1.150 375 P CA 1.486 64.551 63.100 -0.059 0.000 0.837 375 P CB -0.100 31.576 31.700 -0.040 0.000 0.786 376 E N 0.367 120.576 120.200 0.016 0.000 2.110 376 E HA -0.183 4.168 4.350 0.002 0.000 0.193 376 E C 1.918 178.648 176.600 0.217 0.000 0.988 376 E CA 1.790 58.261 56.400 0.119 0.000 0.804 376 E CB -1.316 28.435 29.700 0.085 0.000 0.745 376 E HN 0.169 nan 8.360 nan 0.000 0.458 377 A N 2.091 125.008 122.820 0.162 0.000 1.873 377 A HA -0.154 4.167 4.320 0.002 0.000 0.215 377 A C 2.241 179.653 177.584 -0.286 0.000 1.186 377 A CA 1.710 53.749 52.037 0.003 0.000 0.616 377 A CB -0.412 18.621 19.000 0.055 0.000 0.823 377 A HN 0.200 nan 8.150 nan 0.000 0.442 378 K N -0.302 119.868 120.400 -0.383 0.000 2.074 378 K HA -0.157 4.164 4.320 0.002 0.000 0.209 378 K C 2.453 178.709 176.600 -0.575 0.000 1.048 378 K CA 1.557 57.349 56.287 -0.825 0.000 0.926 378 K CB -0.274 31.799 32.500 -0.711 0.000 0.713 378 K HN 0.472 nan 8.250 nan 0.000 0.444 379 S N 1.200 116.765 115.700 -0.225 0.000 2.368 379 S HA -0.130 4.341 4.470 0.002 0.000 0.225 379 S C 1.971 176.518 174.600 -0.087 0.000 1.030 379 S CA 0.917 59.102 58.200 -0.026 0.000 0.999 379 S CB -0.185 63.116 63.200 0.168 0.000 0.844 379 S HN 0.267 nan 8.310 nan 0.000 0.459 380 L N 1.428 122.474 121.223 -0.294 0.000 2.017 380 L HA 0.027 4.368 4.340 0.002 0.000 0.208 380 L C 2.204 178.859 176.870 -0.357 0.000 1.073 380 L CA 1.758 56.192 54.840 -0.676 0.000 0.745 380 L CB -0.491 41.071 42.059 -0.828 0.000 0.894 380 L HN 0.385 nan 8.230 nan 0.000 0.432 381 L N -0.767 120.308 121.223 -0.247 0.000 2.056 381 L HA -0.142 4.199 4.340 0.002 0.000 0.207 381 L C 2.713 179.656 176.870 0.123 0.000 1.078 381 L CA 1.075 55.904 54.840 -0.019 0.000 0.749 381 L CB -0.959 41.214 42.059 0.189 0.000 0.901 381 L HN 0.381 nan 8.230 nan 0.000 0.433 382 A N 0.385 123.302 122.820 0.161 0.000 1.933 382 A HA -0.127 4.194 4.320 0.002 0.000 0.218 382 A C 2.382 180.046 177.584 0.133 0.000 1.175 382 A CA 1.781 53.966 52.037 0.247 0.000 0.628 382 A CB -1.181 17.951 19.000 0.219 0.000 0.814 382 A HN 0.447 nan 8.150 nan 0.000 0.444 383 G N -0.147 108.683 108.800 0.050 0.000 2.414 383 G HA2 -0.136 3.825 3.960 0.002 0.000 0.215 383 G HA3 -0.136 3.825 3.960 0.002 0.000 0.215 383 G C 1.538 176.478 174.900 0.066 0.000 1.188 383 G CA 0.991 46.118 45.100 0.046 0.000 0.783 383 G HN 0.426 nan 8.290 nan 0.000 0.537 384 L N -0.173 121.062 121.223 0.020 0.000 2.131 384 L HA 0.088 4.429 4.340 0.002 0.000 0.210 384 L C 2.048 178.983 176.870 0.108 0.000 1.092 384 L CA 0.577 55.463 54.840 0.077 0.000 0.759 384 L CB -0.206 41.868 42.059 0.025 0.000 0.903 384 L HN 0.148 nan 8.230 nan 0.000 0.435 385 L N -0.583 120.657 121.223 0.028 0.000 2.791 385 L HA 0.137 4.478 4.340 0.002 0.000 0.239 385 L C 0.355 177.433 176.870 0.347 0.000 1.203 385 L CA -0.423 54.395 54.840 -0.037 0.000 1.002 385 L CB -0.085 41.764 42.059 -0.351 0.000 1.295 385 L HN -0.059 nan 8.230 nan 0.000 0.504 386 K N 1.376 121.961 120.400 0.308 0.000 2.491 386 K HA -0.060 4.261 4.320 0.002 0.000 0.279 386 K C 1.093 177.909 176.600 0.361 0.000 1.026 386 K CA 0.544 57.004 56.287 0.288 0.000 1.070 386 K CB 0.481 33.103 32.500 0.203 0.000 0.887 386 K HN 0.081 nan 8.250 nan 0.000 0.481 387 K N 1.473 122.030 120.400 0.262 0.000 2.217 387 K HA -0.087 4.234 4.320 0.002 0.000 0.202 387 K C 0.082 176.704 176.600 0.037 0.000 1.051 387 K CA 0.656 57.020 56.287 0.127 0.000 0.952 387 K CB 0.101 32.636 32.500 0.058 0.000 0.736 387 K HN 0.556 nan 8.250 nan 0.000 0.453 388 D N 1.328 121.773 120.400 0.075 0.000 2.316 388 D HA 0.043 4.684 4.640 0.002 0.000 0.245 388 D C -1.689 174.661 176.300 0.084 0.000 1.171 388 D CA -2.546 51.485 54.000 0.052 0.000 0.856 388 D CB 1.442 42.273 40.800 0.051 0.000 1.090 388 D HN -0.130 nan 8.370 nan 0.000 0.476 389 P HA -0.135 nan 4.420 nan 0.000 0.220 389 P C 0.762 178.127 177.300 0.109 0.000 1.148 389 P CA 1.059 64.225 63.100 0.111 0.000 0.803 389 P CB 0.388 32.143 31.700 0.091 0.000 0.782 390 K N -0.250 120.196 120.400 0.078 0.000 2.217 390 K HA -0.062 4.259 4.320 0.002 0.000 0.202 390 K C 2.205 178.846 176.600 0.067 0.000 1.051 390 K CA 1.037 57.364 56.287 0.067 0.000 0.952 390 K CB -0.134 32.395 32.500 0.047 0.000 0.736 390 K HN 0.249 nan 8.250 nan 0.000 0.453 391 Q N 0.297 120.142 119.800 0.075 0.000 2.398 391 Q HA 0.027 4.368 4.340 0.002 0.000 0.204 391 Q C 0.463 176.518 176.000 0.091 0.000 0.932 391 Q CA -0.012 55.836 55.803 0.075 0.000 0.916 391 Q CB 0.347 29.129 28.738 0.075 0.000 1.024 391 Q HN 0.122 nan 8.270 nan 0.000 0.504 392 R N 1.301 121.871 120.500 0.116 0.000 2.590 392 R HA 0.090 4.431 4.340 0.002 0.000 0.274 392 R C -0.601 175.750 176.300 0.086 0.000 1.061 392 R CA -0.279 55.908 56.100 0.144 0.000 1.081 392 R CB 0.333 30.766 30.300 0.222 0.000 0.984 392 R HN 0.049 nan 8.270 nan 0.000 0.448 393 L N 4.655 125.912 121.223 0.058 0.000 2.477 393 L HA 0.180 4.521 4.340 0.002 0.000 0.272 393 L C 1.025 177.791 176.870 -0.173 0.000 1.157 393 L CA 1.880 56.700 54.840 -0.034 0.000 0.889 393 L CB 0.964 43.002 42.059 -0.036 0.000 1.158 393 L HN 0.987 nan 8.230 nan 0.000 0.473 394 G N 2.779 111.395 108.800 -0.306 0.000 2.176 394 G HA2 -0.261 3.701 3.960 0.002 0.000 0.232 394 G HA3 -0.261 3.701 3.960 0.002 0.000 0.232 394 G C 0.813 175.642 174.900 -0.118 0.000 0.986 394 G CA 0.235 44.958 45.100 -0.630 0.000 0.643 394 G HN 1.139 nan 8.290 nan 0.000 0.522 395 G N 0.460 109.282 108.800 0.038 0.000 2.683 395 G HA2 0.478 4.440 3.960 0.002 0.000 0.213 395 G HA3 0.478 4.440 3.960 0.002 0.000 0.213 395 G C 1.105 176.058 174.900 0.089 0.000 1.142 395 G CA 1.147 46.329 45.100 0.137 0.000 0.793 395 G HN 1.215 nan 8.290 nan 0.000 0.534 396 G N 0.606 109.432 108.800 0.043 0.000 2.611 396 G HA2 0.391 4.352 3.960 0.002 0.000 0.273 396 G HA3 0.391 4.352 3.960 0.002 0.000 0.273 396 G C -0.504 174.421 174.900 0.041 0.000 1.305 396 G CA -0.337 44.783 45.100 0.034 0.000 1.010 396 G HN 0.014 nan 8.290 nan 0.000 0.509 397 P HA -0.073 nan 4.420 nan 0.000 0.222 397 P C 1.459 178.777 177.300 0.030 0.000 1.147 397 P CA 1.427 64.546 63.100 0.031 0.000 0.790 397 P CB 0.090 31.802 31.700 0.020 0.000 0.780 398 S N -1.907 113.802 115.700 0.014 0.000 2.593 398 S HA 0.029 4.500 4.470 0.002 0.000 0.217 398 S C 0.766 175.366 174.600 0.000 0.000 0.966 398 S CA 0.181 58.382 58.200 0.001 0.000 0.914 398 S CB -0.889 62.297 63.200 -0.023 0.000 0.776 398 S HN 0.062 nan 8.310 nan 0.000 0.523 399 D N 2.494 122.920 120.400 0.043 0.000 3.584 399 D HA -0.381 4.260 4.640 0.002 0.000 0.153 399 D C 1.518 177.735 176.300 -0.138 0.000 0.949 399 D CA 2.123 56.199 54.000 0.128 0.000 1.011 399 D CB -1.369 39.624 40.800 0.321 0.000 0.476 399 D HN 0.421 nan 8.370 nan 0.000 0.460 400 A N -0.163 122.640 122.820 -0.027 0.000 2.032 400 A HA -0.262 4.059 4.320 0.002 0.000 0.221 400 A C 2.031 179.381 177.584 -0.390 0.000 1.165 400 A CA 2.755 54.591 52.037 -0.335 0.000 0.645 400 A CB -0.661 18.328 19.000 -0.019 0.000 0.807 400 A HN 0.489 nan 8.150 nan 0.000 0.453 401 K N 0.022 120.277 120.400 -0.240 0.000 2.103 401 K HA -0.226 4.095 4.320 0.002 0.000 0.207 401 K C 1.774 178.256 176.600 -0.197 0.000 1.048 401 K CA 1.814 57.969 56.287 -0.219 0.000 0.930 401 K CB -0.206 32.221 32.500 -0.121 0.000 0.716 401 K HN 0.699 nan 8.250 nan 0.000 0.444 402 E N 0.053 120.135 120.200 -0.197 0.000 2.110 402 E HA -0.152 4.199 4.350 0.002 0.000 0.193 402 E C 2.007 178.548 176.600 -0.099 0.000 0.988 402 E CA 1.358 57.681 56.400 -0.127 0.000 0.804 402 E CB 0.042 29.662 29.700 -0.133 0.000 0.745 402 E HN 0.126 nan 8.360 nan 0.000 0.458 403 V N 1.352 121.110 119.914 -0.260 0.000 2.323 403 V HA -0.247 3.874 4.120 0.002 0.000 0.244 403 V C 2.319 178.461 176.094 0.081 0.000 1.041 403 V CA 1.616 63.833 62.300 -0.138 0.000 1.025 403 V CB -0.457 31.098 31.823 -0.447 0.000 0.656 403 V HN 0.282 nan 8.190 nan 0.000 0.451 404 M N -0.308 119.137 119.600 -0.257 0.000 2.149 404 M HA -0.188 4.293 4.480 0.002 0.000 0.261 404 M C 1.960 178.382 176.300 0.204 0.000 1.064 404 M CA 1.775 56.858 55.300 -0.362 0.000 1.102 404 M CB -0.457 31.481 32.600 -1.103 0.000 1.369 404 M HN 0.393 nan 8.290 nan 0.000 0.408 405 E N -1.071 119.199 120.200 0.117 0.000 2.489 405 E HA -0.019 4.332 4.350 0.002 0.000 0.193 405 E C 0.531 177.254 176.600 0.205 0.000 1.057 405 E CA -0.166 56.334 56.400 0.167 0.000 0.866 405 E CB -0.007 29.730 29.700 0.061 0.000 0.916 405 E HN 0.424 nan 8.360 nan 0.000 0.500 406 H N 1.807 120.997 119.070 0.200 0.000 2.871 406 H HA -0.012 4.545 4.556 0.002 0.000 0.355 406 H C 1.328 176.765 175.328 0.182 0.000 1.092 406 H CA 0.710 56.858 56.048 0.166 0.000 1.420 406 H CB 0.747 30.604 29.762 0.157 0.000 1.400 406 H HN 0.100 nan 8.280 nan 0.000 0.604 407 R N 3.542 123.839 120.500 -0.338 0.000 2.152 407 R HA -0.154 4.187 4.340 0.002 0.000 0.232 407 R C 2.036 178.364 176.300 0.048 0.000 1.117 407 R CA 1.421 57.454 56.100 -0.110 0.000 0.981 407 R CB -0.581 29.607 30.300 -0.186 0.000 0.870 407 R HN 0.495 nan 8.270 nan 0.000 0.451 408 F N 1.467 121.471 119.950 0.089 0.000 2.154 408 F HA -0.114 4.414 4.527 0.002 0.000 0.301 408 F C 1.004 176.690 175.800 -0.190 0.000 1.087 408 F CA 1.447 59.381 58.000 -0.109 0.000 1.274 408 F CB -0.005 38.791 39.000 -0.340 0.000 1.009 408 F HN -0.046 nan 8.300 nan 0.000 0.485 409 F N -0.878 119.267 119.950 0.324 0.000 2.645 409 F HA 0.117 4.645 4.527 0.002 0.000 0.300 409 F C 1.569 177.411 175.800 0.071 0.000 1.115 409 F CA -0.542 57.578 58.000 0.201 0.000 1.355 409 F CB -0.090 39.195 39.000 0.474 0.000 1.026 409 F HN -0.052 nan 8.300 nan 0.000 0.536 410 L N 0.697 122.005 121.223 0.142 0.000 2.129 410 L HA -0.251 4.090 4.340 0.002 0.000 0.212 410 L C 2.450 179.332 176.870 0.020 0.000 1.087 410 L CA 2.093 56.978 54.840 0.075 0.000 0.757 410 L CB -0.500 41.562 42.059 0.004 0.000 0.896 410 L HN 0.199 nan 8.230 nan 0.000 0.434 411 S N -1.529 114.150 115.700 -0.034 0.000 2.603 411 S HA 0.161 4.632 4.470 0.002 0.000 0.220 411 S C 0.654 175.183 174.600 -0.119 0.000 0.967 411 S CA -0.430 57.726 58.200 -0.074 0.000 0.920 411 S CB -0.529 62.611 63.200 -0.100 0.000 0.773 411 S HN 0.137 nan 8.310 nan 0.000 0.529 412 I N 3.500 123.964 120.570 -0.176 0.000 2.365 412 I HA 0.365 4.536 4.170 0.002 0.000 0.291 412 I C 0.026 175.871 176.117 -0.453 0.000 1.004 412 I CA -0.975 60.064 61.300 -0.435 0.000 1.311 412 I CB 0.833 38.296 38.000 -0.895 0.000 1.401 412 I HN 0.213 nan 8.210 nan 0.000 0.491 413 N N 5.740 124.221 118.700 -0.365 0.000 2.485 413 N HA 0.085 4.826 4.740 0.002 0.000 0.243 413 N C 0.442 175.795 175.510 -0.261 0.000 0.987 413 N CA -0.332 52.588 53.050 -0.216 0.000 0.940 413 N CB 0.554 38.985 38.487 -0.093 0.000 1.122 413 N HN 0.456 nan 8.380 nan 0.000 0.509 414 W N 1.739 123.038 121.300 -0.002 0.000 2.465 414 W HA -0.014 4.647 4.660 0.002 0.000 0.268 414 W C 1.958 178.483 176.519 0.010 0.000 1.242 414 W CA -0.041 57.300 57.345 -0.007 0.000 1.248 414 W CB 0.322 29.775 29.460 -0.011 0.000 1.118 414 W HN 0.505 nan 8.180 nan 0.000 0.587 415 Q N -0.031 119.873 119.800 0.174 0.000 2.123 415 Q HA -0.127 4.214 4.340 0.002 0.000 0.199 415 Q C 1.383 177.412 176.000 0.047 0.000 0.966 415 Q CA 1.210 57.074 55.803 0.101 0.000 0.845 415 Q CB -0.588 28.195 28.738 0.076 0.000 0.907 415 Q HN 0.305 nan 8.270 nan 0.000 0.439 416 D N -0.040 120.369 120.400 0.015 0.000 2.310 416 D HA -0.064 4.577 4.640 0.002 0.000 0.212 416 D C 1.832 178.138 176.300 0.009 0.000 0.965 416 D CA 0.314 54.313 54.000 -0.001 0.000 0.879 416 D CB 0.345 41.132 40.800 -0.022 0.000 0.921 416 D HN 0.014 nan 8.370 nan 0.000 0.510 417 V N 0.095 120.017 119.914 0.012 0.000 2.300 417 V HA -0.111 4.010 4.120 0.002 0.000 0.241 417 V C 2.396 178.602 176.094 0.187 0.000 1.034 417 V CA 0.793 63.119 62.300 0.043 0.000 1.021 417 V CB -0.159 31.662 31.823 -0.005 0.000 0.662 417 V HN 0.046 nan 8.190 nan 0.000 0.458 418 V N -0.241 119.762 119.914 0.148 0.000 2.759 418 V HA -0.196 3.925 4.120 0.002 0.000 0.256 418 V C 1.990 177.961 176.094 -0.205 0.000 1.080 418 V CA 1.828 64.106 62.300 -0.036 0.000 1.101 418 V CB -0.228 31.587 31.823 -0.013 0.000 0.698 418 V HN 0.652 nan 8.190 nan 0.000 0.477 419 Q N -0.681 119.065 119.800 -0.090 0.000 2.246 419 Q HA 0.153 4.494 4.340 0.002 0.000 0.202 419 Q C 0.345 176.297 176.000 -0.081 0.000 0.883 419 Q CA -0.179 55.559 55.803 -0.109 0.000 0.952 419 Q CB 0.240 28.943 28.738 -0.058 0.000 1.078 419 Q HN 0.562 nan 8.270 nan 0.000 0.493 420 K N 0.225 120.592 120.400 -0.054 0.000 3.012 420 K HA -0.259 4.063 4.320 0.002 0.000 0.259 420 K C 0.298 176.951 176.600 0.090 0.000 0.989 420 K CA 0.644 56.922 56.287 -0.014 0.000 0.728 420 K CB -0.762 31.598 32.500 -0.234 0.000 1.260 420 K HN 0.221 nan 8.250 nan 0.000 0.480 421 K N 0.120 120.564 120.400 0.073 0.000 2.418 421 K HA 0.067 4.388 4.320 0.002 0.000 0.195 421 K C 0.503 177.161 176.600 0.097 0.000 1.035 421 K CA 0.381 56.706 56.287 0.065 0.000 1.003 421 K CB 0.177 32.694 32.500 0.028 0.000 0.793 421 K HN 0.217 nan 8.250 nan 0.000 0.494 422 L N 1.950 123.272 121.223 0.165 0.000 2.326 422 L HA 0.212 4.553 4.340 0.002 0.000 0.278 422 L C -0.063 176.937 176.870 0.216 0.000 1.092 422 L CA -0.842 54.111 54.840 0.190 0.000 0.810 422 L CB 0.768 42.979 42.059 0.253 0.000 1.153 422 L HN 0.025 nan 8.230 nan 0.000 0.439 423 L N 6.411 127.660 121.223 0.044 0.000 2.500 423 L HA 0.247 4.589 4.340 0.002 0.000 0.272 423 L C -2.040 174.634 176.870 -0.326 0.000 1.149 423 L CA -0.860 53.926 54.840 -0.090 0.000 0.897 423 L CB 0.207 42.199 42.059 -0.112 0.000 1.178 423 L HN 0.343 nan 8.230 nan 0.000 0.473 424 P HA 0.110 nan 4.420 nan 0.000 0.268 424 P C -2.190 174.674 177.300 -0.726 0.000 1.208 424 P CA -0.904 61.631 63.100 -0.942 0.000 0.777 424 P CB -0.014 31.288 31.700 -0.664 0.000 0.875 425 P HA 0.095 nan 4.420 nan 0.000 0.240 425 P C -0.347 176.801 177.300 -0.252 0.000 1.190 425 P CA 0.811 63.611 63.100 -0.499 0.000 0.781 425 P CB 0.239 31.589 31.700 -0.583 0.000 0.931 426 F N 0.178 119.878 119.950 -0.417 0.000 2.622 426 F HA 0.533 5.061 4.527 0.002 0.000 0.318 426 F C -1.493 174.131 175.800 -0.293 0.000 1.135 426 F CA -1.195 56.617 58.000 -0.314 0.000 1.015 426 F CB 1.797 40.602 39.000 -0.325 0.000 1.275 426 F HN -0.428 nan 8.300 nan 0.000 0.457 427 K N 7.487 127.256 120.400 -1.051 0.000 2.376 427 K HA 0.632 4.953 4.320 0.002 0.000 0.257 427 K C -2.964 172.920 176.600 -1.193 0.000 0.939 427 K CA -2.098 53.659 56.287 -0.884 0.000 0.809 427 K CB 1.937 34.158 32.500 -0.464 0.000 1.121 427 K HN 0.290 nan 8.250 nan 0.000 0.425 428 P HA 0.022 nan 4.420 nan 0.000 0.271 428 P C -1.166 176.070 177.300 -0.107 0.000 1.220 428 P CA -0.256 62.494 63.100 -0.584 0.000 0.768 428 P CB 0.669 32.156 31.700 -0.356 0.000 0.848 429 Q N 2.280 122.180 119.800 0.167 0.000 2.441 429 Q HA 0.265 4.606 4.340 0.002 0.000 0.234 429 Q C -0.202 175.906 176.000 0.179 0.000 1.078 429 Q CA -0.335 55.545 55.803 0.128 0.000 0.907 429 Q CB 0.619 29.424 28.738 0.112 0.000 1.269 429 Q HN 0.308 nan 8.270 nan 0.000 0.502 430 V N -0.174 119.810 119.914 0.118 0.000 2.459 430 V HA 0.515 4.636 4.120 0.002 0.000 0.295 430 V C 1.166 177.284 176.094 0.039 0.000 1.029 430 V CA -0.464 61.890 62.300 0.090 0.000 0.874 430 V CB 1.381 33.272 31.823 0.114 0.000 0.985 430 V HN 0.696 nan 8.190 nan 0.000 0.438 431 T N 1.302 115.870 114.554 0.022 0.000 2.852 431 T HA 0.086 4.437 4.350 0.002 0.000 0.256 431 T C 1.053 175.755 174.700 0.003 0.000 1.038 431 T CA 1.082 63.189 62.100 0.011 0.000 1.141 431 T CB -0.210 68.663 68.868 0.007 0.000 0.869 431 T HN 1.256 nan 8.240 nan 0.000 0.439 432 S N -0.024 115.672 115.700 -0.006 0.000 2.801 432 S HA 0.457 4.928 4.470 0.002 0.000 0.312 432 S C 0.682 175.237 174.600 -0.076 0.000 1.112 432 S CA -0.853 57.328 58.200 -0.033 0.000 0.943 432 S CB 1.592 64.773 63.200 -0.032 0.000 1.269 432 S HN 0.116 nan 8.310 nan 0.000 0.558 433 E N -0.087 119.996 120.200 -0.195 0.000 2.371 433 E HA 0.049 4.400 4.350 0.002 0.000 0.194 433 E C 1.408 177.745 176.600 -0.438 0.000 1.012 433 E CA 0.494 56.629 56.400 -0.442 0.000 0.860 433 E CB 0.071 29.128 29.700 -1.072 0.000 0.811 433 E HN 0.414 nan 8.360 nan 0.000 0.502 434 V N 1.707 121.472 119.914 -0.248 0.000 3.596 434 V HA -0.017 4.104 4.120 0.002 0.000 0.289 434 V C 0.047 176.120 176.094 -0.034 0.000 1.336 434 V CA 0.057 62.277 62.300 -0.133 0.000 1.137 434 V CB 0.028 31.820 31.823 -0.051 0.000 0.966 434 V HN -0.039 nan 8.190 nan 0.000 0.428 435 D N 1.338 121.736 120.400 -0.004 0.000 2.367 435 D HA 0.027 4.668 4.640 0.002 0.000 0.255 435 D C 1.070 177.431 176.300 0.102 0.000 1.300 435 D CA 0.357 54.376 54.000 0.032 0.000 0.959 435 D CB 0.938 41.752 40.800 0.023 0.000 1.064 435 D HN 0.472 nan 8.370 nan 0.000 0.509 436 T N 0.779 115.391 114.554 0.098 0.000 3.264 436 T HA 0.092 4.443 4.350 0.002 0.000 0.257 436 T C 1.489 176.293 174.700 0.172 0.000 0.976 436 T CA -0.635 61.596 62.100 0.219 0.000 0.908 436 T CB -0.256 68.668 68.868 0.094 0.000 1.082 436 T HN 0.461 nan 8.240 nan 0.000 0.567 437 R N -0.005 120.462 120.500 -0.054 0.000 2.241 437 R HA -0.045 4.296 4.340 0.002 0.000 0.224 437 R C 0.547 176.608 176.300 -0.397 0.000 1.101 437 R CA 0.937 56.898 56.100 -0.233 0.000 0.995 437 R CB -0.810 29.251 30.300 -0.399 0.000 0.870 437 R HN 0.525 nan 8.270 nan 0.000 0.463 438 Y N 0.039 120.219 120.300 -0.199 0.000 2.583 438 Y HA 0.325 4.876 4.550 0.002 0.000 0.294 438 Y C -0.347 174.609 175.900 -1.574 0.000 1.170 438 Y CA -0.908 56.654 58.100 -0.896 0.000 1.265 438 Y CB 0.290 38.446 38.460 -0.507 0.000 1.119 438 Y HN -0.106 nan 8.280 nan 0.000 0.522 439 F N -0.730 118.867 119.950 -0.587 0.000 2.577 439 F HA 0.337 4.865 4.527 0.002 0.000 0.318 439 F C -0.155 175.571 175.800 -0.124 0.000 1.065 439 F CA -1.745 56.039 58.000 -0.360 0.000 0.929 439 F CB 0.918 39.864 39.000 -0.091 0.000 1.237 439 F HN -0.202 nan 8.300 nan 0.000 0.468 440 D N 1.041 121.633 120.400 0.320 0.000 2.417 440 D HA 0.009 4.650 4.640 0.002 0.000 0.250 440 D C 0.615 177.145 176.300 0.383 0.000 1.166 440 D CA 0.552 54.825 54.000 0.454 0.000 0.881 440 D CB 0.832 42.023 40.800 0.651 0.000 1.164 440 D HN 0.594 nan 8.370 nan 0.000 0.467 441 D N 1.416 121.973 120.400 0.262 0.000 2.263 441 D HA -0.162 4.479 4.640 0.002 0.000 0.208 441 D C 1.660 178.043 176.300 0.139 0.000 0.971 441 D CA 0.824 54.930 54.000 0.177 0.000 0.867 441 D CB 0.297 41.172 40.800 0.125 0.000 0.929 441 D HN 0.595 nan 8.370 nan 0.000 0.492 442 E N -0.739 119.538 120.200 0.128 0.000 2.086 442 E HA -0.263 4.088 4.350 0.002 0.000 0.200 442 E C 1.250 177.775 176.600 -0.125 0.000 1.012 442 E CA 1.347 57.715 56.400 -0.055 0.000 0.812 442 E CB -0.165 29.421 29.700 -0.190 0.000 0.743 442 E HN 0.395 nan 8.360 nan 0.000 0.453 443 F N 0.276 120.298 119.950 0.120 0.000 2.317 443 F HA 0.018 4.546 4.527 0.002 0.000 0.290 443 F C 2.821 178.672 175.800 0.085 0.000 1.075 443 F CA 1.261 59.328 58.000 0.111 0.000 1.380 443 F CB -0.598 38.493 39.000 0.151 0.000 1.093 443 F HN 0.126 nan 8.300 nan 0.000 0.524 444 T N -1.763 112.954 114.554 0.273 0.000 2.951 444 T HA -0.001 4.350 4.350 0.002 0.000 0.268 444 T C 1.881 176.644 174.700 0.104 0.000 1.073 444 T CA 0.842 63.035 62.100 0.154 0.000 1.134 444 T CB -0.611 68.332 68.868 0.124 0.000 0.884 444 T HN 0.163 nan 8.240 nan 0.000 0.479 445 A N 0.986 123.862 122.820 0.094 0.000 2.252 445 A HA 0.207 4.528 4.320 0.002 0.000 0.207 445 A C 1.047 178.659 177.584 0.048 0.000 1.194 445 A CA -0.249 51.825 52.037 0.061 0.000 0.809 445 A CB -0.471 18.559 19.000 0.050 0.000 0.814 445 A HN 0.668 nan 8.150 nan 0.000 0.482 446 Q N 0.615 120.449 119.800 0.057 0.000 2.260 446 Q HA 0.410 4.751 4.340 0.002 0.000 0.242 446 Q C 0.429 176.459 176.000 0.050 0.000 0.932 446 Q CA -0.122 55.709 55.803 0.046 0.000 0.891 446 Q CB 1.154 29.923 28.738 0.052 0.000 1.222 446 Q HN 0.538 nan 8.270 nan 0.000 0.453 447 S N 1.278 117.001 115.700 0.039 0.000 2.655 447 S HA 0.717 5.188 4.470 0.002 0.000 0.265 447 S C 0.024 174.647 174.600 0.039 0.000 1.240 447 S CA -0.742 57.481 58.200 0.039 0.000 0.986 447 S CB 0.508 63.726 63.200 0.029 0.000 0.985 447 S HN 0.564 nan 8.310 nan 0.000 0.562 448 I N -2.196 118.396 120.570 0.036 0.000 2.752 448 I HA 0.761 4.932 4.170 0.002 0.000 0.295 448 I C -0.549 175.562 176.117 -0.010 0.000 1.219 448 I CA -0.671 60.642 61.300 0.022 0.000 1.030 448 I CB 1.801 39.834 38.000 0.054 0.000 1.259 448 I HN 0.779 nan 8.210 nan 0.000 0.423 468 E N 0.324 120.533 120.200 0.015 0.000 4.201 468 E HA -0.389 3.962 4.350 0.002 0.000 0.197 468 E C 1.303 177.851 176.600 -0.087 0.000 1.283 468 E CA 2.442 58.825 56.400 -0.027 0.000 2.240 468 E CB -1.292 28.386 29.700 -0.036 0.000 1.878 468 E HN 0.266 nan 8.360 nan 0.000 0.315 469 M N -0.605 118.881 119.600 -0.189 0.000 2.086 469 M HA -0.039 4.442 4.480 0.002 0.000 0.261 469 M C 0.861 176.804 176.300 -0.595 0.000 1.067 469 M CA 2.031 57.041 55.300 -0.484 0.000 1.116 469 M CB 0.169 32.306 32.600 -0.770 0.000 1.348 469 M HN 0.277 nan 8.290 nan 0.000 0.407 470 F N -0.350 119.605 119.950 0.007 0.000 2.983 470 F HA 0.238 4.765 4.527 0.000 0.000 0.307 470 F C 1.455 177.309 175.800 0.089 0.000 1.218 470 F CA -0.330 57.691 58.000 0.036 0.000 1.323 470 F CB -0.697 38.242 39.000 -0.102 0.000 0.989 470 F HN 0.235 nan 8.300 nan 0.000 0.509 471 E N 0.691 120.981 120.200 0.149 0.000 2.106 471 E HA -0.165 4.186 4.350 0.002 0.000 0.192 471 E C 0.532 177.227 176.600 0.157 0.000 0.984 471 E CA 1.404 57.881 56.400 0.128 0.000 0.806 471 E CB 0.208 29.947 29.700 0.064 0.000 0.750 471 E HN 0.333 nan 8.360 nan 0.000 0.458 472 D N -0.630 119.873 120.400 0.172 0.000 2.368 472 D HA 0.037 4.678 4.640 0.002 0.000 0.218 472 D C 0.699 177.117 176.300 0.197 0.000 1.112 472 D CA -0.122 53.972 54.000 0.155 0.000 0.834 472 D CB -0.057 40.807 40.800 0.107 0.000 0.953 472 D HN 0.191 nan 8.370 nan 0.000 0.505 473 F N 1.400 121.422 119.950 0.119 0.000 2.219 473 F HA 0.038 4.566 4.527 0.003 0.000 0.294 473 F C 0.186 176.028 175.800 0.070 0.000 1.086 473 F CA 0.284 58.340 58.000 0.094 0.000 1.330 473 F CB 0.343 39.420 39.000 0.129 0.000 1.047 473 F HN -0.291 nan 8.300 nan 0.000 0.495 474 D N -0.321 120.281 120.400 0.337 0.000 2.372 474 D HA 0.223 4.864 4.640 0.002 0.000 0.243 474 D C -1.282 175.159 176.300 0.235 0.000 1.121 474 D CA 0.879 55.044 54.000 0.276 0.000 0.898 474 D CB 0.644 41.603 40.800 0.266 0.000 1.202 474 D HN 0.261 nan 8.370 nan 0.000 0.428 475 Y N 0.092 120.428 120.300 0.060 0.000 2.583 475 Y HA 0.450 5.001 4.550 0.001 0.000 0.330 475 Y C -2.126 173.837 175.900 0.105 0.000 1.185 475 Y CA -0.784 57.343 58.100 0.044 0.000 1.107 475 Y CB 0.918 39.366 38.460 -0.020 0.000 1.344 475 Y HN 0.382 nan 8.280 nan 0.000 0.463 476 I N 4.068 124.180 120.570 -0.764 0.000 2.656 476 I HA 0.722 4.893 4.170 0.002 0.000 0.292 476 I C -0.692 174.874 176.117 -0.917 0.000 1.144 476 I CA -1.048 59.947 61.300 -0.510 0.000 1.038 476 I CB 2.130 40.008 38.000 -0.204 0.000 1.244 476 I HN 0.834 nan 8.210 nan 0.000 0.420 477 A N 3.381 125.855 122.820 -0.577 0.000 2.316 477 A HA 0.340 4.661 4.320 0.002 0.000 0.284 477 A C 0.685 178.081 177.584 -0.314 0.000 1.115 477 A CA -0.402 51.363 52.037 -0.454 0.000 0.812 477 A CB 0.378 18.947 19.000 -0.719 0.000 1.064 477 A HN 0.840 nan 8.150 nan 0.000 0.489 478 D N 1.164 121.512 120.400 -0.087 0.000 2.149 478 D HA -0.110 4.531 4.640 0.002 0.000 0.201 478 D C 1.009 177.338 176.300 0.048 0.000 0.972 478 D CA 0.741 54.743 54.000 0.004 0.000 0.835 478 D CB -0.584 40.273 40.800 0.094 0.000 0.966 478 D HN 0.713 nan 8.370 nan 0.000 0.476 479 W N 0.000 121.317 121.300 0.028 0.000 2.388 479 W HA 0.000 4.661 4.660 0.002 0.000 0.303 479 W CA 0.000 57.362 57.345 0.028 0.000 1.226 479 W CB 0.000 29.473 29.460 0.022 0.000 1.126 479 W HN 0.000 nan 8.180 nan 0.000 0.535