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 1h6e_1_A DATA FIRST_RESID 166 DATA SEQUENCE IKYRRNELFL DVLESVNLLM SPQGQVLSAH VSGRVVMKSY LSGMPECKFG DATA SEQUENCE MNDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSISF DATA SEQUENCE IPPDGEFELM RYRTTKDIIL PFRVIPLVRE VGRTKLEVKV VIKSNFKPSL DATA SEQUENCE LAQKIEVRIP TPLNTSGVQV ICMKGKAKYK ASENAIVWKI KRMAGMKESQ DATA SEQUENCE ISAEIELLPT XXXXXXXXPP ISMNFEVPFA PSGLKVRYLK VFEPKLNYSD DATA SEQUENCE HDVIKWVRYI GRSGIYETRC 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 166 I HA 0.000 nan 4.170 nan 0.000 0.288 166 I C 0.000 175.961 176.117 -0.259 0.000 1.063 166 I CA 0.000 61.180 61.300 -0.201 0.000 1.566 166 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 167 K N 3.716 123.827 120.400 -0.481 0.000 2.606 167 K HA 0.556 4.876 4.320 -0.001 0.000 0.259 167 K C -1.891 174.430 176.600 -0.464 0.000 1.001 167 K CA -0.576 55.495 56.287 -0.361 0.000 0.881 167 K CB 2.010 34.402 32.500 -0.179 0.000 1.288 167 K HN 0.168 nan 8.250 nan 0.000 0.452 168 Y N 1.173 121.434 120.300 -0.065 0.000 2.587 168 Y HA 0.388 4.938 4.550 -0.001 0.000 0.337 168 Y C 1.412 177.260 175.900 -0.088 0.000 1.065 168 Y CA -0.865 57.203 58.100 -0.053 0.000 1.126 168 Y CB 1.470 39.920 38.460 -0.017 0.000 1.279 168 Y HN 0.529 nan 8.280 nan 0.000 0.489 169 R N 0.369 120.938 120.500 0.116 0.000 2.146 169 R HA 0.244 4.584 4.340 -0.001 0.000 0.206 169 R C 0.281 176.602 176.300 0.034 0.000 1.049 169 R CA 0.105 56.228 56.100 0.039 0.000 1.029 169 R CB 0.298 30.618 30.300 0.033 0.000 0.949 169 R HN 0.526 nan 8.270 nan 0.000 0.471 170 R N 1.830 122.365 120.500 0.058 0.000 2.215 170 R HA 0.210 4.550 4.340 -0.001 0.000 0.336 170 R C -1.425 174.904 176.300 0.048 0.000 0.996 170 R CA -0.449 55.679 56.100 0.047 0.000 0.847 170 R CB 0.748 31.080 30.300 0.053 0.000 1.127 170 R HN 0.190 nan 8.270 nan 0.000 0.465 171 N N 3.139 121.860 118.700 0.034 0.000 2.437 171 N HA 0.154 4.893 4.740 -0.001 0.000 0.243 171 N C -1.142 174.417 175.510 0.080 0.000 1.041 171 N CA -0.255 52.822 53.050 0.044 0.000 0.940 171 N CB 1.387 39.874 38.487 -0.001 0.000 1.133 171 N HN 0.531 nan 8.380 nan 0.000 0.506 172 E N 0.926 121.216 120.200 0.150 0.000 2.423 172 E HA 0.726 5.076 4.350 -0.001 0.000 0.269 172 E C -1.287 175.489 176.600 0.293 0.000 0.948 172 E CA -1.081 55.443 56.400 0.206 0.000 0.802 172 E CB 1.782 31.736 29.700 0.423 0.000 1.339 172 E HN 0.272 nan 8.360 nan 0.000 0.445 173 L N -2.000 119.393 121.223 0.283 0.000 2.672 173 L HA 0.581 4.921 4.340 -0.001 0.000 0.256 173 L C -1.537 175.544 176.870 0.353 0.000 0.946 173 L CA -0.742 54.317 54.840 0.366 0.000 0.889 173 L CB 0.561 42.731 42.059 0.184 0.000 1.441 173 L HN 0.363 nan 8.230 nan 0.000 0.418 174 F N 1.943 122.001 119.950 0.180 0.000 2.507 174 F HA 0.682 5.209 4.527 -0.000 0.000 0.328 174 F C -0.354 175.502 175.800 0.093 0.000 1.136 174 F CA -0.846 57.265 58.000 0.184 0.000 0.930 174 F CB 2.011 41.089 39.000 0.130 0.000 1.166 174 F HN 0.408 nan 8.300 nan 0.000 0.436 175 L N 3.872 125.229 121.223 0.225 0.000 2.276 175 L HA 0.389 4.729 4.340 -0.001 0.000 0.286 175 L C -0.748 176.193 176.870 0.118 0.000 1.061 175 L CA -0.379 54.542 54.840 0.136 0.000 0.807 175 L CB 1.020 43.170 42.059 0.152 0.000 1.177 175 L HN 0.467 nan 8.230 nan 0.000 0.429 176 D N 2.976 123.422 120.400 0.077 0.000 2.349 176 D HA 0.278 4.918 4.640 -0.001 0.000 0.232 176 D C -0.609 175.762 176.300 0.119 0.000 1.071 176 D CA -0.085 53.964 54.000 0.082 0.000 0.832 176 D CB 2.314 43.137 40.800 0.038 0.000 1.086 176 D HN 0.012 nan 8.370 nan 0.000 0.504 177 V N 4.743 124.791 119.914 0.224 0.000 2.294 177 V HA 0.291 4.411 4.120 -0.001 0.000 0.272 177 V C 0.126 176.360 176.094 0.234 0.000 1.027 177 V CA -0.568 61.910 62.300 0.297 0.000 0.823 177 V CB 0.463 32.590 31.823 0.506 0.000 1.030 177 V HN 0.337 nan 8.190 nan 0.000 0.457 178 L N 4.783 126.098 121.223 0.152 0.000 2.322 178 L HA 0.698 5.038 4.340 -0.001 0.000 0.279 178 L C 0.164 177.072 176.870 0.064 0.000 1.036 178 L CA -0.330 54.561 54.840 0.085 0.000 0.807 178 L CB 1.506 43.583 42.059 0.030 0.000 1.226 178 L HN 0.533 nan 8.230 nan 0.000 0.433 179 E N 0.751 120.973 120.200 0.036 0.000 2.445 179 E HA 0.522 4.872 4.350 -0.001 0.000 0.273 179 E C -1.258 175.326 176.600 -0.027 0.000 0.961 179 E CA -0.749 55.652 56.400 0.002 0.000 0.807 179 E CB 2.456 32.195 29.700 0.065 0.000 1.362 179 E HN 0.400 nan 8.360 nan 0.000 0.453 180 S N 1.228 116.898 115.700 -0.050 0.000 2.423 180 S HA 0.160 4.630 4.470 -0.001 0.000 0.213 180 S C -1.473 173.085 174.600 -0.069 0.000 1.131 180 S CA -0.507 57.656 58.200 -0.062 0.000 1.155 180 S CB 0.884 64.030 63.200 -0.090 0.000 1.202 180 S HN 0.300 nan 8.310 nan 0.000 0.441 181 V N 5.511 125.441 119.914 0.026 0.000 2.470 181 V HA 0.497 4.616 4.120 -0.001 0.000 0.276 181 V C -0.589 175.541 176.094 0.059 0.000 1.040 181 V CA 0.001 62.342 62.300 0.070 0.000 1.008 181 V CB 0.652 32.638 31.823 0.272 0.000 0.990 181 V HN 0.841 nan 8.190 nan 0.000 0.477 182 N N 5.861 124.473 118.700 -0.146 0.000 2.399 182 N HA 0.577 5.317 4.740 -0.001 0.000 0.295 182 N C -0.864 174.575 175.510 -0.119 0.000 1.048 182 N CA -0.363 52.605 53.050 -0.137 0.000 0.886 182 N CB 2.074 40.384 38.487 -0.295 0.000 1.185 182 N HN 0.621 nan 8.380 nan 0.000 0.487 183 L N 1.705 122.803 121.223 -0.208 0.000 2.283 183 L HA 0.681 5.021 4.340 -0.001 0.000 0.259 183 L C -1.596 175.172 176.870 -0.170 0.000 1.027 183 L CA -0.790 53.864 54.840 -0.311 0.000 0.828 183 L CB 1.930 43.477 42.059 -0.853 0.000 1.380 183 L HN 0.342 nan 8.230 nan 0.000 0.425 184 L N 3.690 124.841 121.223 -0.119 0.000 2.727 184 L HA 0.382 4.722 4.340 -0.001 0.000 0.255 184 L C -1.435 175.415 176.870 -0.034 0.000 0.983 184 L CA -0.047 54.764 54.840 -0.048 0.000 0.945 184 L CB 1.353 43.407 42.059 -0.009 0.000 1.242 184 L HN 0.872 nan 8.230 nan 0.000 0.449 185 M N 2.787 122.372 119.600 -0.024 0.000 2.613 185 M HA 0.666 5.146 4.480 -0.001 0.000 0.301 185 M C 0.094 176.402 176.300 0.014 0.000 1.205 185 M CA 0.025 55.325 55.300 -0.001 0.000 0.950 185 M CB 1.929 34.537 32.600 0.014 0.000 1.585 185 M HN 0.613 nan 8.290 nan 0.000 0.490 186 S N 1.186 116.897 115.700 0.018 0.000 2.593 186 S HA 0.612 5.082 4.470 -0.001 0.000 0.297 186 S C -2.409 172.207 174.600 0.026 0.000 1.112 186 S CA -1.251 56.961 58.200 0.020 0.000 1.043 186 S CB 1.082 64.291 63.200 0.015 0.000 1.054 186 S HN 0.605 nan 8.310 nan 0.000 0.516 187 P HA -0.204 nan 4.420 nan 0.000 0.218 187 P C 1.070 178.386 177.300 0.027 0.000 1.152 187 P CA 1.516 64.632 63.100 0.028 0.000 0.857 187 P CB 0.048 31.761 31.700 0.022 0.000 0.787 188 Q N -1.862 117.952 119.800 0.022 0.000 1.969 188 Q HA 0.187 4.526 4.340 -0.001 0.000 0.198 188 Q C 1.846 177.861 176.000 0.024 0.000 0.978 188 Q CA 1.959 57.774 55.803 0.021 0.000 0.830 188 Q CB -0.836 27.912 28.738 0.016 0.000 0.896 188 Q HN 0.315 nan 8.270 nan 0.000 0.431 189 G N -1.709 107.105 108.800 0.024 0.000 4.569 189 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.221 189 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.221 189 G C -0.632 174.280 174.900 0.021 0.000 0.778 189 G CA -0.634 44.482 45.100 0.026 0.000 1.115 189 G HN -0.034 nan 8.290 nan 0.000 0.774 190 Q N 0.747 120.558 119.800 0.017 0.000 2.259 190 Q HA 0.423 4.763 4.340 -0.001 0.000 0.249 190 Q C 0.598 176.604 176.000 0.010 0.000 0.914 190 Q CA -0.335 55.476 55.803 0.013 0.000 0.904 190 Q CB 2.243 30.987 28.738 0.011 0.000 1.213 190 Q HN 0.188 nan 8.270 nan 0.000 0.428 191 V N 4.114 124.033 119.914 0.008 0.000 2.135 191 V HA -0.036 4.083 4.120 -0.001 0.000 0.287 191 V C 1.447 177.543 176.094 0.003 0.000 1.607 191 V CA -0.029 62.273 62.300 0.002 0.000 1.585 191 V CB -1.105 30.721 31.823 0.005 0.000 1.470 191 V HN 0.609 nan 8.190 nan 0.000 0.513 192 L N 0.841 122.065 121.223 0.002 0.000 2.171 192 L HA -0.163 4.176 4.340 -0.001 0.000 0.216 192 L C 1.189 178.062 176.870 0.005 0.000 1.084 192 L CA 1.988 56.830 54.840 0.004 0.000 0.771 192 L CB -0.680 41.381 42.059 0.004 0.000 0.890 192 L HN 0.703 nan 8.230 nan 0.000 0.437 193 S N -2.545 113.159 115.700 0.007 0.000 2.558 193 S HA 0.800 5.269 4.470 -0.001 0.000 0.277 193 S C -1.651 172.973 174.600 0.041 0.000 1.143 193 S CA -0.221 57.992 58.200 0.021 0.000 0.865 193 S CB 1.244 64.455 63.200 0.019 0.000 1.102 193 S HN 0.440 nan 8.310 nan 0.000 0.454 194 A N 2.840 125.719 122.820 0.097 0.000 2.569 194 A HA 0.811 5.131 4.320 -0.001 0.000 0.292 194 A C -1.316 176.424 177.584 0.260 0.000 1.032 194 A CA -0.429 51.690 52.037 0.136 0.000 0.669 194 A CB 1.072 20.097 19.000 0.041 0.000 1.290 194 A HN 1.955 nan 8.150 nan 0.000 0.422 195 H N -1.723 117.354 119.070 0.012 0.000 2.883 195 H HA 0.644 5.200 4.556 -0.001 0.000 0.266 195 H C -1.927 173.421 175.328 0.033 0.000 1.446 195 H CA -0.134 55.928 56.048 0.022 0.000 1.179 195 H CB 0.322 30.089 29.762 0.008 0.000 1.806 195 H HN 2.134 nan 8.280 nan 0.000 0.467 196 V N -0.609 119.266 119.914 -0.065 0.000 2.841 196 V HA 0.749 4.868 4.120 -0.001 0.000 0.310 196 V C -0.976 175.049 176.094 -0.114 0.000 1.090 196 V CA 0.041 62.261 62.300 -0.135 0.000 0.930 196 V CB 1.765 33.583 31.823 -0.008 0.000 1.014 196 V HN 0.990 nan 8.190 nan 0.000 0.425 197 S N 3.142 118.734 115.700 -0.179 0.000 2.478 197 S HA 0.933 5.403 4.470 -0.001 0.000 0.312 197 S C -0.108 174.273 174.600 -0.365 0.000 1.094 197 S CA 0.322 58.390 58.200 -0.220 0.000 1.081 197 S CB 0.826 63.961 63.200 -0.108 0.000 1.007 197 S HN 1.911 nan 8.310 nan 0.000 0.475 198 G N 3.196 111.567 108.800 -0.714 0.000 2.660 198 G HA2 0.743 4.703 3.960 -0.001 0.000 0.294 198 G HA3 0.743 4.703 3.960 -0.001 0.000 0.294 198 G C -1.686 172.909 174.900 -0.509 0.000 1.369 198 G CA -1.042 43.616 45.100 -0.736 0.000 0.912 198 G HN 0.840 nan 8.290 nan 0.000 0.479 199 R N -0.629 119.800 120.500 -0.118 0.000 2.673 199 R HA 0.717 5.056 4.340 -0.001 0.000 0.281 199 R C -1.792 174.551 176.300 0.071 0.000 0.991 199 R CA -0.907 55.196 56.100 0.005 0.000 0.896 199 R CB 2.399 32.666 30.300 -0.055 0.000 1.201 199 R HN 0.296 nan 8.270 nan 0.000 0.457 200 V N 2.997 122.926 119.914 0.025 0.000 2.334 200 V HA 0.274 4.394 4.120 -0.001 0.000 0.281 200 V C -0.274 175.695 176.094 -0.210 0.000 1.016 200 V CA -0.703 61.569 62.300 -0.045 0.000 0.832 200 V CB 1.670 33.446 31.823 -0.078 0.000 0.999 200 V HN 0.555 nan 8.190 nan 0.000 0.439 201 V N 6.267 126.085 119.914 -0.161 0.000 2.481 201 V HA 0.475 4.595 4.120 -0.001 0.000 0.286 201 V C 0.107 176.062 176.094 -0.231 0.000 1.042 201 V CA -0.441 61.718 62.300 -0.236 0.000 0.928 201 V CB 1.666 33.413 31.823 -0.128 0.000 0.986 201 V HN 0.849 nan 8.190 nan 0.000 0.462 202 M N 5.251 124.623 119.600 -0.381 0.000 2.085 202 M HA 0.456 4.936 4.480 -0.001 0.000 0.309 202 M C -0.847 175.454 176.300 0.002 0.000 0.947 202 M CA -0.522 54.665 55.300 -0.189 0.000 0.918 202 M CB 0.894 33.337 32.600 -0.262 0.000 1.504 202 M HN 0.572 nan 8.290 nan 0.000 0.420 203 K N 3.520 123.957 120.400 0.060 0.000 2.267 203 K HA 0.357 4.676 4.320 -0.001 0.000 0.282 203 K C -0.417 176.163 176.600 -0.034 0.000 1.078 203 K CA -0.266 56.016 56.287 -0.009 0.000 0.903 203 K CB 0.994 33.464 32.500 -0.051 0.000 1.111 203 K HN 0.751 nan 8.250 nan 0.000 0.475 204 S N 1.989 117.547 115.700 -0.236 0.000 2.634 204 S HA 0.579 5.048 4.470 -0.001 0.000 0.296 204 S C -0.935 173.194 174.600 -0.785 0.000 1.104 204 S CA -0.842 57.206 58.200 -0.254 0.000 0.920 204 S CB 0.814 64.042 63.200 0.047 0.000 1.111 204 S HN 0.531 nan 8.310 nan 0.000 0.493 205 Y N 0.298 120.595 120.300 -0.005 0.000 2.517 205 Y HA 0.446 4.996 4.550 -0.001 0.000 0.328 205 Y C -0.944 174.878 175.900 -0.131 0.000 1.130 205 Y CA -0.636 57.269 58.100 -0.327 0.000 1.280 205 Y CB 0.562 38.532 38.460 -0.818 0.000 1.101 205 Y HN 0.481 nan 8.280 nan 0.000 0.610 206 L N 1.195 122.601 121.223 0.306 0.000 2.334 206 L HA 0.613 4.953 4.340 -0.001 0.000 0.276 206 L C 0.067 177.157 176.870 0.368 0.000 1.014 206 L CA -0.928 54.113 54.840 0.334 0.000 0.815 206 L CB 2.064 44.286 42.059 0.272 0.000 1.268 206 L HN 0.286 nan 8.230 nan 0.000 0.428 207 S N 1.772 117.574 115.700 0.170 0.000 2.448 207 S HA 0.640 5.109 4.470 -0.001 0.000 0.279 207 S C 0.550 175.287 174.600 0.228 0.000 1.195 207 S CA 0.285 58.513 58.200 0.047 0.000 1.051 207 S CB 0.754 63.817 63.200 -0.230 0.000 0.948 207 S HN 1.007 nan 8.310 nan 0.000 0.493 208 G N 3.251 112.133 108.800 0.137 0.000 2.451 208 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.208 208 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.208 208 G C -0.765 174.201 174.900 0.110 0.000 1.248 208 G CA -0.685 44.496 45.100 0.136 0.000 0.989 208 G HN 0.589 nan 8.290 nan 0.000 0.559 209 M N 1.577 121.231 119.600 0.090 0.000 2.067 209 M HA 0.304 4.783 4.480 -0.001 0.000 0.214 209 M C -2.920 173.408 176.300 0.047 0.000 0.891 209 M CA -1.115 54.219 55.300 0.057 0.000 0.697 209 M CB 2.028 34.649 32.600 0.034 0.000 1.616 209 M HN 0.230 nan 8.290 nan 0.000 0.354 210 P HA 0.115 nan 4.420 nan 0.000 0.279 210 P C -0.919 176.367 177.300 -0.023 0.000 1.239 210 P CA -0.248 62.866 63.100 0.024 0.000 0.789 210 P CB 0.513 32.228 31.700 0.025 0.000 0.933 211 E N 2.169 122.368 120.200 -0.002 0.000 2.081 211 E HA 0.353 4.702 4.350 -0.001 0.000 0.281 211 E C -0.810 175.751 176.600 -0.065 0.000 0.986 211 E CA -0.668 55.709 56.400 -0.037 0.000 0.796 211 E CB 0.022 29.734 29.700 0.019 0.000 1.085 211 E HN 0.254 nan 8.360 nan 0.000 0.398 212 C N 3.103 122.229 119.300 -0.289 0.000 2.403 212 C HA 0.447 4.907 4.460 -0.001 0.000 0.361 212 C C 0.213 175.109 174.990 -0.156 0.000 1.274 212 C CA -0.501 58.322 59.018 -0.326 0.000 2.433 212 C CB 0.269 27.613 27.740 -0.661 0.000 2.323 212 C HN 0.820 nan 8.230 nan 0.000 0.614 213 K N 0.983 121.383 120.400 -0.001 0.000 2.668 213 K HA 0.403 4.722 4.320 -0.001 0.000 0.246 213 K C -1.243 175.416 176.600 0.098 0.000 0.976 213 K CA -0.305 56.088 56.287 0.177 0.000 0.902 213 K CB 0.666 33.380 32.500 0.356 0.000 1.172 213 K HN 0.554 nan 8.250 nan 0.000 0.452 214 F N 1.784 121.667 119.950 -0.111 0.000 2.380 214 F HA 0.658 5.185 4.527 -0.000 0.000 0.325 214 F C 0.469 175.826 175.800 -0.738 0.000 1.136 214 F CA 0.114 57.943 58.000 -0.286 0.000 1.171 214 F CB 1.280 40.288 39.000 0.012 0.000 1.230 214 F HN 0.519 nan 8.300 nan 0.000 0.554 215 G N 3.281 111.180 108.800 -1.502 0.000 2.730 215 G HA2 0.767 4.727 3.960 -0.001 0.000 0.289 215 G HA3 0.767 4.727 3.960 -0.001 0.000 0.289 215 G C -1.377 172.892 174.900 -1.050 0.000 1.341 215 G CA -0.508 43.855 45.100 -1.229 0.000 0.932 215 G HN 0.985 nan 8.290 nan 0.000 0.481 216 M N -1.899 117.393 119.600 -0.514 0.000 3.420 216 M HA 0.330 4.809 4.480 -0.001 0.000 0.380 216 M C -1.707 174.479 176.300 -0.191 0.000 1.413 216 M CA -0.979 54.093 55.300 -0.380 0.000 0.911 216 M CB 0.476 32.818 32.600 -0.430 0.000 2.391 216 M HN 0.439 nan 8.290 nan 0.000 0.540 217 N N 0.254 118.855 118.700 -0.164 0.000 3.121 217 N HA 0.798 5.537 4.740 -0.001 0.000 0.324 217 N C -1.441 174.015 175.510 -0.090 0.000 1.372 217 N CA 0.627 53.613 53.050 -0.106 0.000 0.671 217 N CB 0.292 38.719 38.487 -0.099 0.000 1.310 217 N HN 0.869 nan 8.380 nan 0.000 0.494 263 I N 3.718 124.472 120.570 0.306 0.000 2.471 263 I HA 0.231 4.401 4.170 -0.001 0.000 0.286 263 I C 0.924 177.319 176.117 0.462 0.000 1.079 263 I CA 0.000 61.473 61.300 0.287 0.000 1.398 263 I CB 1.159 39.258 38.000 0.165 0.000 1.403 263 I HN 0.482 nan 8.210 nan 0.000 0.530 264 S N 7.080 123.001 115.700 0.369 0.000 2.616 264 S HA 0.819 5.289 4.470 -0.001 0.000 0.277 264 S C -0.527 174.366 174.600 0.488 0.000 1.234 264 S CA -0.405 57.993 58.200 0.330 0.000 1.028 264 S CB 1.457 64.769 63.200 0.186 0.000 0.988 264 S HN 0.576 nan 8.310 nan 0.000 0.522 265 F N -1.672 118.340 119.950 0.103 0.000 3.265 265 F HA 0.564 5.091 4.527 -0.001 0.000 0.328 265 F C -2.041 173.801 175.800 0.070 0.000 1.117 265 F CA -1.549 56.503 58.000 0.086 0.000 0.850 265 F CB 0.581 39.647 39.000 0.111 0.000 1.470 265 F HN 0.474 nan 8.300 nan 0.000 0.473 266 I N 2.981 123.647 120.570 0.159 0.000 2.537 266 I HA 0.289 4.458 4.170 -0.001 0.000 0.276 266 I C -2.396 173.761 176.117 0.068 0.000 1.063 266 I CA -1.813 59.498 61.300 0.019 0.000 1.144 266 I CB 1.668 39.683 38.000 0.025 0.000 1.252 266 I HN 0.313 nan 8.210 nan 0.000 0.480 267 P HA 0.023 nan 4.420 nan 0.000 0.258 267 P C -2.443 174.614 177.300 -0.404 0.000 1.172 267 P CA -0.729 62.238 63.100 -0.221 0.000 0.762 267 P CB -0.255 31.494 31.700 0.082 0.000 0.764 268 P HA -0.002 nan 4.420 nan 0.000 0.235 268 P C 0.240 177.389 177.300 -0.252 0.000 1.720 268 P CA 0.177 63.044 63.100 -0.389 0.000 1.003 268 P CB -0.564 30.899 31.700 -0.395 0.000 1.968 269 D N 1.895 122.210 120.400 -0.141 0.000 7.447 269 D HA -0.198 4.442 4.640 -0.001 0.000 0.144 269 D C 1.101 177.384 176.300 -0.028 0.000 1.224 269 D CA 2.025 56.010 54.000 -0.026 0.000 0.817 269 D CB -0.278 40.577 40.800 0.092 0.000 1.592 269 D HN 0.500 nan 8.370 nan 0.000 0.920 270 G N 3.361 112.088 108.800 -0.122 0.000 2.067 270 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.080 270 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.080 270 G C -0.402 174.422 174.900 -0.127 0.000 2.159 270 G CA 0.218 45.248 45.100 -0.116 0.000 1.192 270 G HN 0.581 nan 8.290 nan 0.000 0.351 271 E N -0.314 119.912 120.200 0.044 0.000 2.388 271 E HA 0.524 4.874 4.350 -0.001 0.000 0.289 271 E C -2.076 174.707 176.600 0.305 0.000 0.944 271 E CA -0.798 55.685 56.400 0.138 0.000 0.792 271 E CB 2.159 31.885 29.700 0.043 0.000 1.239 271 E HN 1.105 nan 8.360 nan 0.000 0.412 272 F N 1.376 121.288 119.950 -0.064 0.000 2.651 272 F HA 0.288 4.814 4.527 -0.001 0.000 0.327 272 F C -1.045 174.697 175.800 -0.097 0.000 1.133 272 F CA -1.209 56.750 58.000 -0.070 0.000 1.076 272 F CB 0.602 39.562 39.000 -0.066 0.000 1.315 272 F HN 0.343 nan 8.300 nan 0.000 0.499 273 E N 4.694 124.757 120.200 -0.227 0.000 2.168 273 E HA 0.083 4.433 4.350 -0.001 0.000 0.254 273 E C 0.423 176.750 176.600 -0.455 0.000 1.228 273 E CA -0.321 55.894 56.400 -0.310 0.000 0.956 273 E CB 0.539 30.151 29.700 -0.146 0.000 1.031 273 E HN 0.853 nan 8.360 nan 0.000 0.441 274 L N 5.513 126.286 121.223 -0.750 0.000 1.929 274 L HA -0.205 4.134 4.340 -0.001 0.000 0.229 274 L C 1.210 177.827 176.870 -0.422 0.000 1.086 274 L CA 2.346 56.717 54.840 -0.782 0.000 0.798 274 L CB -0.420 41.102 42.059 -0.895 0.000 0.898 274 L HN 0.831 nan 8.230 nan 0.000 0.436 275 M N -2.001 117.414 119.600 -0.308 0.000 2.532 275 M HA 0.486 4.965 4.480 -0.001 0.000 0.257 275 M C -0.292 175.983 176.300 -0.042 0.000 0.941 275 M CA -0.754 54.466 55.300 -0.133 0.000 1.206 275 M CB 1.508 34.067 32.600 -0.068 0.000 1.472 275 M HN 0.029 nan 8.290 nan 0.000 0.665 276 R N 1.034 121.565 120.500 0.052 0.000 3.146 276 R HA 0.267 4.606 4.340 -0.001 0.000 0.283 276 R C -2.058 174.302 176.300 0.100 0.000 1.375 276 R CA -0.433 55.704 56.100 0.062 0.000 1.029 276 R CB 0.584 30.870 30.300 -0.024 0.000 1.375 276 R HN 0.785 nan 8.270 nan 0.000 0.380 277 Y N 0.909 121.209 120.300 -0.001 0.000 2.356 277 Y HA 0.638 5.188 4.550 -0.000 0.000 0.341 277 Y C -0.116 175.798 175.900 0.023 0.000 1.343 277 Y CA -1.354 56.755 58.100 0.015 0.000 1.570 277 Y CB 0.719 39.194 38.460 0.024 0.000 1.558 277 Y HN 0.474 nan 8.280 nan 0.000 0.557 278 R N 1.114 121.631 120.500 0.028 0.000 2.994 278 R HA 0.138 4.478 4.340 -0.001 0.000 0.219 278 R C -1.080 175.277 176.300 0.096 0.000 1.645 278 R CA -0.045 56.037 56.100 -0.030 0.000 1.362 278 R CB 0.376 30.673 30.300 -0.005 0.000 1.572 278 R HN 1.033 nan 8.270 nan 0.000 0.659 279 T N -0.408 114.245 114.554 0.165 0.000 2.856 279 T HA 0.058 4.408 4.350 -0.001 0.000 0.306 279 T C 0.856 175.637 174.700 0.134 0.000 1.062 279 T CA 1.150 63.344 62.100 0.156 0.000 1.083 279 T CB 1.293 70.266 68.868 0.176 0.000 0.984 279 T HN 0.514 nan 8.240 nan 0.000 0.542 280 T N 1.264 115.883 114.554 0.109 0.000 3.028 280 T HA 0.294 4.644 4.350 -0.001 0.000 0.262 280 T C 0.073 174.820 174.700 0.077 0.000 0.916 280 T CA -0.260 61.904 62.100 0.108 0.000 0.873 280 T CB 0.045 68.957 68.868 0.072 0.000 1.232 280 T HN 0.546 nan 8.240 nan 0.000 0.529 281 K N 1.868 122.306 120.400 0.063 0.000 2.207 281 K HA 0.431 4.751 4.320 -0.001 0.000 0.255 281 K C -0.769 175.855 176.600 0.041 0.000 0.941 281 K CA -0.229 56.085 56.287 0.045 0.000 0.825 281 K CB 0.935 33.455 32.500 0.033 0.000 1.119 281 K HN 0.061 nan 8.250 nan 0.000 0.430 282 D N 3.078 123.497 120.400 0.032 0.000 2.927 282 D HA -0.186 4.453 4.640 -0.001 0.000 0.236 282 D C -0.993 175.326 176.300 0.032 0.000 1.163 282 D CA 0.662 54.677 54.000 0.024 0.000 0.801 282 D CB -0.495 40.313 40.800 0.014 0.000 0.975 282 D HN 0.493 nan 8.370 nan 0.000 0.413 283 I N 2.081 122.677 120.570 0.043 0.000 2.498 283 I HA 0.339 4.509 4.170 -0.001 0.000 0.301 283 I C 1.211 177.362 176.117 0.057 0.000 0.984 283 I CA -1.052 60.283 61.300 0.058 0.000 1.204 283 I CB 1.560 39.605 38.000 0.075 0.000 1.362 283 I HN 0.046 nan 8.210 nan 0.000 0.471 284 I N 6.308 126.919 120.570 0.069 0.000 2.301 284 I HA 0.176 4.346 4.170 -0.001 0.000 0.292 284 I C -0.275 175.937 176.117 0.157 0.000 1.046 284 I CA -0.341 60.998 61.300 0.065 0.000 1.282 284 I CB 0.439 38.437 38.000 -0.003 0.000 1.409 284 I HN 0.276 nan 8.210 nan 0.000 0.484 285 L N 9.187 130.504 121.223 0.156 0.000 2.312 285 L HA 0.219 4.559 4.340 -0.001 0.000 0.287 285 L C -1.407 175.617 176.870 0.256 0.000 1.091 285 L CA -1.487 53.521 54.840 0.281 0.000 0.846 285 L CB 0.372 42.560 42.059 0.215 0.000 1.219 285 L HN 0.353 nan 8.230 nan 0.000 0.439 286 P HA -0.157 nan 4.420 nan 0.000 0.217 286 P C -0.263 176.743 177.300 -0.490 0.000 1.151 286 P CA 1.488 64.537 63.100 -0.086 0.000 0.849 286 P CB 0.188 31.626 31.700 -0.436 0.000 0.787 287 F N -2.693 117.207 119.950 -0.082 0.000 2.603 287 F HA 0.555 5.081 4.527 -0.000 0.000 0.317 287 F C 0.542 176.458 175.800 0.194 0.000 1.066 287 F CA -1.023 56.952 58.000 -0.041 0.000 0.941 287 F CB 1.630 40.502 39.000 -0.213 0.000 1.291 287 F HN -0.523 nan 8.300 nan 0.000 0.472 288 R N 1.852 122.563 120.500 0.351 0.000 2.407 288 R HA 0.622 4.962 4.340 -0.001 0.000 0.298 288 R C -2.208 174.231 176.300 0.231 0.000 1.166 288 R CA -0.286 55.967 56.100 0.254 0.000 1.006 288 R CB 0.671 31.058 30.300 0.144 0.000 1.145 288 R HN 0.456 nan 8.270 nan 0.000 0.538 289 V N 6.521 126.582 119.914 0.246 0.000 2.583 289 V HA 0.429 4.549 4.120 -0.001 0.000 0.287 289 V C 0.335 176.515 176.094 0.144 0.000 1.051 289 V CA -0.304 62.114 62.300 0.197 0.000 1.010 289 V CB 1.095 33.044 31.823 0.210 0.000 0.988 289 V HN 0.761 nan 8.190 nan 0.000 0.478 290 I N 4.018 124.661 120.570 0.121 0.000 2.560 290 I HA 0.594 4.764 4.170 -0.001 0.000 0.283 290 I C -3.017 173.142 176.117 0.070 0.000 1.115 290 I CA -1.726 59.625 61.300 0.086 0.000 1.066 290 I CB 2.473 40.517 38.000 0.073 0.000 1.221 290 I HN 0.393 nan 8.210 nan 0.000 0.450 291 P HA 0.632 nan 4.420 nan 0.000 0.287 291 P C -1.350 175.963 177.300 0.021 0.000 1.290 291 P CA -0.740 62.383 63.100 0.037 0.000 0.889 291 P CB 2.913 34.638 31.700 0.040 0.000 1.190 292 L N 1.001 122.228 121.223 0.007 0.000 2.441 292 L HA 0.425 4.765 4.340 -0.001 0.000 0.270 292 L C -0.531 176.334 176.870 -0.009 0.000 0.973 292 L CA -0.965 53.875 54.840 -0.000 0.000 0.842 292 L CB 2.252 44.309 42.059 -0.004 0.000 1.239 292 L HN 0.056 nan 8.230 nan 0.000 0.406 293 V N 3.511 123.421 119.914 -0.006 0.000 2.435 293 V HA 0.545 4.664 4.120 -0.001 0.000 0.290 293 V C -0.099 175.988 176.094 -0.013 0.000 1.030 293 V CA -0.590 61.702 62.300 -0.012 0.000 0.881 293 V CB 2.033 33.851 31.823 -0.008 0.000 0.983 293 V HN 0.664 nan 8.190 nan 0.000 0.445 294 R N 2.848 123.338 120.500 -0.018 0.000 2.513 294 R HA 0.488 4.828 4.340 -0.001 0.000 0.301 294 R C -0.495 175.794 176.300 -0.019 0.000 0.968 294 R CA -0.534 55.556 56.100 -0.016 0.000 0.872 294 R CB 2.089 32.378 30.300 -0.018 0.000 1.177 294 R HN 0.843 nan 8.270 nan 0.000 0.444 295 E N 1.250 121.441 120.200 -0.015 0.000 2.322 295 E HA 0.336 4.686 4.350 -0.001 0.000 0.257 295 E C -0.222 176.369 176.600 -0.016 0.000 1.155 295 E CA -0.692 55.699 56.400 -0.015 0.000 0.936 295 E CB 1.516 31.209 29.700 -0.012 0.000 1.130 295 E HN 0.298 nan 8.360 nan 0.000 0.465 296 V N -0.942 118.963 119.914 -0.016 0.000 6.889 296 V HA 0.255 4.375 4.120 -0.001 0.000 0.264 296 V C 0.802 176.889 176.094 -0.012 0.000 1.608 296 V CA 0.044 62.336 62.300 -0.015 0.000 0.757 296 V CB -0.104 31.708 31.823 -0.018 0.000 1.805 296 V HN 0.807 nan 8.190 nan 0.000 0.352 297 G N -0.476 108.316 108.800 -0.013 0.000 2.583 297 G HA2 0.399 4.359 3.960 -0.001 0.000 0.215 297 G HA3 0.399 4.359 3.960 -0.001 0.000 0.215 297 G C 0.897 175.791 174.900 -0.011 0.000 1.481 297 G CA 1.631 46.725 45.100 -0.011 0.000 0.948 297 G HN 1.061 nan 8.290 nan 0.000 0.511 298 R N -0.427 120.066 120.500 -0.012 0.000 2.433 298 R HA 0.304 4.643 4.340 -0.001 0.000 0.322 298 R C 1.785 178.077 176.300 -0.014 0.000 0.808 298 R CA 1.273 57.366 56.100 -0.012 0.000 1.046 298 R CB -1.047 29.247 30.300 -0.009 0.000 1.740 298 R HN 0.657 nan 8.270 nan 0.000 0.490 299 T N -2.282 112.262 114.554 -0.015 0.000 3.010 299 T HA 0.312 4.662 4.350 -0.001 0.000 0.252 299 T C 0.788 175.473 174.700 -0.024 0.000 1.047 299 T CA 0.705 62.795 62.100 -0.017 0.000 1.140 299 T CB 0.148 69.007 68.868 -0.015 0.000 0.885 299 T HN 0.415 nan 8.240 nan 0.000 0.464 300 K N 0.106 120.489 120.400 -0.027 0.000 2.443 300 K HA 0.676 4.996 4.320 -0.001 0.000 0.251 300 K C -1.822 174.756 176.600 -0.037 0.000 0.972 300 K CA -0.845 55.420 56.287 -0.035 0.000 0.833 300 K CB 2.762 35.242 32.500 -0.034 0.000 1.317 300 K HN 0.031 nan 8.250 nan 0.000 0.441 301 L N 2.343 123.538 121.223 -0.048 0.000 2.372 301 L HA 0.268 4.608 4.340 -0.001 0.000 0.273 301 L C -0.824 176.015 176.870 -0.051 0.000 0.989 301 L CA -0.626 54.186 54.840 -0.046 0.000 0.841 301 L CB 1.432 43.459 42.059 -0.052 0.000 1.225 301 L HN 0.560 nan 8.230 nan 0.000 0.414 302 E N 4.529 124.704 120.200 -0.042 0.000 2.180 302 E HA 0.301 4.650 4.350 -0.001 0.000 0.283 302 E C -0.939 175.635 176.600 -0.044 0.000 1.061 302 E CA -0.180 56.194 56.400 -0.044 0.000 0.861 302 E CB 2.158 31.837 29.700 -0.035 0.000 1.056 302 E HN 0.208 nan 8.360 nan 0.000 0.407 303 V N 4.264 124.145 119.914 -0.055 0.000 2.569 303 V HA 0.302 4.421 4.120 -0.001 0.000 0.301 303 V C -0.353 175.701 176.094 -0.067 0.000 1.044 303 V CA -0.818 61.450 62.300 -0.053 0.000 0.874 303 V CB 1.808 33.598 31.823 -0.056 0.000 1.002 303 V HN 0.485 nan 8.190 nan 0.000 0.424 304 K N 4.078 124.445 120.400 -0.055 0.000 2.545 304 K HA 0.760 5.080 4.320 -0.001 0.000 0.252 304 K C -1.246 175.327 176.600 -0.044 0.000 0.948 304 K CA -0.583 55.662 56.287 -0.069 0.000 0.827 304 K CB 2.661 35.127 32.500 -0.057 0.000 1.128 304 K HN 0.418 nan 8.250 nan 0.000 0.429 305 V N 2.432 122.310 119.914 -0.061 0.000 2.881 305 V HA 0.545 4.664 4.120 -0.001 0.000 0.316 305 V C -0.456 175.659 176.094 0.034 0.000 1.070 305 V CA -0.895 61.411 62.300 0.011 0.000 0.976 305 V CB 2.145 34.001 31.823 0.055 0.000 1.038 305 V HN 0.446 nan 8.190 nan 0.000 0.446 306 V N 3.923 123.905 119.914 0.113 0.000 2.733 306 V HA 0.506 4.625 4.120 -0.001 0.000 0.306 306 V C -0.537 175.679 176.094 0.203 0.000 1.084 306 V CA -0.457 61.938 62.300 0.158 0.000 0.905 306 V CB 1.961 33.844 31.823 0.099 0.000 1.010 306 V HN 0.805 nan 8.190 nan 0.000 0.424 307 I N 1.670 122.393 120.570 0.255 0.000 2.577 307 I HA 0.740 4.910 4.170 -0.001 0.000 0.305 307 I C -0.512 175.727 176.117 0.202 0.000 0.986 307 I CA -0.582 60.837 61.300 0.199 0.000 1.189 307 I CB 1.743 39.770 38.000 0.044 0.000 1.355 307 I HN 0.451 nan 8.210 nan 0.000 0.476 308 K N 3.091 123.641 120.400 0.250 0.000 2.468 308 K HA 0.426 4.746 4.320 -0.001 0.000 0.252 308 K C -1.134 175.540 176.600 0.123 0.000 0.932 308 K CA -0.722 55.658 56.287 0.156 0.000 0.794 308 K CB 2.455 35.003 32.500 0.080 0.000 1.241 308 K HN 0.846 nan 8.250 nan 0.000 0.428 309 S N 1.627 117.245 115.700 -0.137 0.000 2.422 309 S HA 0.316 4.785 4.470 -0.001 0.000 0.308 309 S C -0.136 174.065 174.600 -0.665 0.000 1.097 309 S CA -0.948 56.851 58.200 -0.669 0.000 1.099 309 S CB 0.565 63.269 63.200 -0.826 0.000 0.976 309 S HN 0.473 nan 8.310 nan 0.000 0.471 310 N N 3.220 121.589 118.700 -0.551 0.000 3.131 310 N HA 0.340 5.079 4.740 -0.001 0.000 0.312 310 N C -1.207 174.175 175.510 -0.213 0.000 1.433 310 N CA -0.059 52.807 53.050 -0.305 0.000 1.141 310 N CB -0.147 38.265 38.487 -0.125 0.000 1.431 310 N HN 0.754 nan 8.380 nan 0.000 0.523 311 F N -1.874 117.976 119.950 -0.167 0.000 2.678 311 F HA 0.374 4.901 4.527 -0.001 0.000 0.308 311 F C 0.024 175.768 175.800 -0.094 0.000 1.118 311 F CA -1.673 56.222 58.000 -0.175 0.000 0.959 311 F CB 0.697 39.587 39.000 -0.184 0.000 1.305 311 F HN -0.235 nan 8.300 nan 0.000 0.443 312 K N 3.007 123.518 120.400 0.185 0.000 2.392 312 K HA -0.079 4.241 4.320 -0.001 0.000 0.259 312 K C -1.814 174.900 176.600 0.189 0.000 1.141 312 K CA -0.153 56.211 56.287 0.128 0.000 1.208 312 K CB 0.283 32.837 32.500 0.089 0.000 0.786 312 K HN 0.466 nan 8.250 nan 0.000 0.498 313 P HA -0.166 nan 4.420 nan 0.000 0.221 313 P C 0.070 177.436 177.300 0.110 0.000 1.141 313 P CA 1.231 64.379 63.100 0.079 0.000 0.794 313 P CB 0.240 31.959 31.700 0.031 0.000 0.764 314 S N -1.294 114.472 115.700 0.110 0.000 2.701 314 S HA 0.109 4.578 4.470 -0.001 0.000 0.220 314 S C 0.615 175.283 174.600 0.115 0.000 0.954 314 S CA 0.348 58.605 58.200 0.094 0.000 0.936 314 S CB -0.603 62.640 63.200 0.072 0.000 0.777 314 S HN 0.115 nan 8.310 nan 0.000 0.518 315 L N 1.179 122.509 121.223 0.178 0.000 2.381 315 L HA 0.587 4.927 4.340 -0.001 0.000 0.268 315 L C -0.801 176.192 176.870 0.205 0.000 0.997 315 L CA -0.731 54.200 54.840 0.152 0.000 0.818 315 L CB 1.784 43.916 42.059 0.121 0.000 1.310 315 L HN -0.002 nan 8.230 nan 0.000 0.416 316 L N 2.695 123.973 121.223 0.092 0.000 2.316 316 L HA 0.626 4.966 4.340 -0.001 0.000 0.280 316 L C 0.178 177.075 176.870 0.045 0.000 1.006 316 L CA -0.535 54.374 54.840 0.116 0.000 0.836 316 L CB 1.741 43.845 42.059 0.076 0.000 1.221 316 L HN 0.729 nan 8.230 nan 0.000 0.418 317 A N 4.521 127.425 122.820 0.140 0.000 2.366 317 A HA 0.572 4.892 4.320 -0.001 0.000 0.272 317 A C -0.154 177.503 177.584 0.121 0.000 1.135 317 A CA -0.238 51.850 52.037 0.086 0.000 0.804 317 A CB 0.552 19.722 19.000 0.284 0.000 1.064 317 A HN 0.776 nan 8.150 nan 0.000 0.499 318 Q N 1.342 121.179 119.800 0.062 0.000 2.528 318 Q HA 0.657 4.997 4.340 -0.001 0.000 0.289 318 Q C -0.887 175.130 176.000 0.028 0.000 1.091 318 Q CA -1.273 54.553 55.803 0.038 0.000 0.797 318 Q CB 1.127 29.871 28.738 0.010 0.000 1.466 318 Q HN 0.413 nan 8.270 nan 0.000 0.436 319 K N 0.318 120.714 120.400 -0.007 0.000 3.161 319 K HA -0.114 4.205 4.320 -0.001 0.000 0.270 319 K C -0.793 175.780 176.600 -0.044 0.000 1.115 319 K CA 0.497 56.767 56.287 -0.028 0.000 0.789 319 K CB -1.957 30.529 32.500 -0.023 0.000 1.256 319 K HN 0.727 nan 8.250 nan 0.000 0.492 320 I N 0.727 121.245 120.570 -0.086 0.000 2.472 320 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 320 I C 0.607 176.572 176.117 -0.253 0.000 1.016 320 I CA -0.053 61.137 61.300 -0.182 0.000 1.348 320 I CB 1.133 38.946 38.000 -0.312 0.000 1.417 320 I HN 0.151 nan 8.210 nan 0.000 0.521 321 E N 4.961 125.002 120.200 -0.266 0.000 2.343 321 E HA 0.461 4.811 4.350 -0.001 0.000 0.286 321 E C -2.094 174.401 176.600 -0.175 0.000 0.915 321 E CA -0.533 55.732 56.400 -0.224 0.000 0.784 321 E CB 2.212 31.839 29.700 -0.121 0.000 1.251 321 E HN 0.339 nan 8.360 nan 0.000 0.407 322 V N 3.946 123.792 119.914 -0.114 0.000 2.581 322 V HA 0.556 4.675 4.120 -0.001 0.000 0.303 322 V C -0.211 175.963 176.094 0.133 0.000 1.041 322 V CA -0.764 61.563 62.300 0.046 0.000 0.907 322 V CB 1.777 33.731 31.823 0.219 0.000 0.994 322 V HN 0.664 nan 8.190 nan 0.000 0.442 323 R N 4.313 124.881 120.500 0.113 0.000 2.363 323 R HA 0.537 4.877 4.340 -0.001 0.000 0.297 323 R C -1.244 175.122 176.300 0.109 0.000 1.208 323 R CA -0.442 55.723 56.100 0.108 0.000 1.121 323 R CB 0.515 30.857 30.300 0.069 0.000 1.124 323 R HN 0.730 nan 8.270 nan 0.000 0.561 324 I N 6.739 127.381 120.570 0.120 0.000 2.308 324 I HA 0.262 4.431 4.170 -0.001 0.000 0.293 324 I C -1.751 174.407 176.117 0.070 0.000 1.078 324 I CA -2.143 59.208 61.300 0.085 0.000 1.292 324 I CB 1.031 39.067 38.000 0.060 0.000 1.423 324 I HN 0.371 nan 8.210 nan 0.000 0.493 325 P HA 0.104 nan 4.420 nan 0.000 0.275 325 P C -0.190 177.132 177.300 0.037 0.000 1.227 325 P CA -0.124 63.011 63.100 0.059 0.000 0.781 325 P CB 1.092 32.823 31.700 0.052 0.000 0.906 326 T N 0.183 114.765 114.554 0.046 0.000 2.922 326 T HA 0.693 5.043 4.350 -0.001 0.000 0.281 326 T C -2.300 172.411 174.700 0.019 0.000 1.005 326 T CA -2.027 60.072 62.100 -0.001 0.000 0.982 326 T CB 0.875 69.712 68.868 -0.052 0.000 1.158 326 T HN 0.285 nan 8.240 nan 0.000 0.566 327 P HA 0.440 nan 4.420 nan 0.000 0.304 327 P C 0.063 177.380 177.300 0.028 0.000 1.310 327 P CA -0.751 62.355 63.100 0.011 0.000 0.796 327 P CB 1.014 32.711 31.700 -0.005 0.000 1.297 328 L N -0.445 120.794 121.223 0.027 0.000 2.529 328 L HA 0.133 4.473 4.340 -0.001 0.000 0.223 328 L C 1.386 178.275 176.870 0.032 0.000 1.113 328 L CA 0.715 55.578 54.840 0.037 0.000 0.861 328 L CB -1.195 40.882 42.059 0.030 0.000 1.012 328 L HN 0.328 nan 8.230 nan 0.000 0.461 329 N N -0.608 118.102 118.700 0.017 0.000 2.389 329 N HA 0.052 4.792 4.740 -0.001 0.000 0.237 329 N C -0.163 175.349 175.510 0.004 0.000 1.148 329 N CA -0.006 53.050 53.050 0.010 0.000 0.854 329 N CB -0.377 38.111 38.487 0.002 0.000 1.115 329 N HN 0.101 nan 8.380 nan 0.000 0.492 330 T N 0.293 114.857 114.554 0.016 0.000 2.794 330 T HA 0.192 4.542 4.350 -0.001 0.000 0.296 330 T C 0.990 175.708 174.700 0.029 0.000 0.949 330 T CA -0.185 61.910 62.100 -0.007 0.000 1.101 330 T CB 1.544 70.405 68.868 -0.011 0.000 0.905 330 T HN 0.114 nan 8.240 nan 0.000 0.516 331 S N 1.896 117.595 115.700 -0.002 0.000 2.506 331 S HA 0.436 4.906 4.470 -0.001 0.000 0.230 331 S C 0.998 175.622 174.600 0.040 0.000 1.066 331 S CA -0.089 58.125 58.200 0.023 0.000 0.940 331 S CB 0.451 63.653 63.200 0.004 0.000 0.818 331 S HN 0.950 nan 8.310 nan 0.000 0.518 332 G N 0.608 109.398 108.800 -0.017 0.000 2.702 332 G HA2 0.528 4.488 3.960 -0.001 0.000 0.296 332 G HA3 0.528 4.488 3.960 -0.001 0.000 0.296 332 G C -1.884 172.937 174.900 -0.132 0.000 1.463 332 G CA -0.419 44.675 45.100 -0.009 0.000 0.890 332 G HN 0.092 nan 8.290 nan 0.000 0.534 333 V N 2.100 121.924 119.914 -0.150 0.000 2.495 333 V HA 0.581 4.700 4.120 -0.001 0.000 0.298 333 V C -0.722 175.328 176.094 -0.074 0.000 1.031 333 V CA -0.832 61.336 62.300 -0.220 0.000 0.871 333 V CB 1.679 33.225 31.823 -0.460 0.000 0.988 333 V HN 0.707 nan 8.190 nan 0.000 0.432 334 Q N 3.304 123.056 119.800 -0.080 0.000 2.342 334 Q HA 0.812 5.151 4.340 -0.001 0.000 0.267 334 Q C -0.784 175.176 176.000 -0.067 0.000 1.038 334 Q CA -0.547 55.226 55.803 -0.050 0.000 0.832 334 Q CB 2.755 31.465 28.738 -0.046 0.000 1.323 334 Q HN 0.786 nan 8.270 nan 0.000 0.448 335 V N -1.096 118.782 119.914 -0.059 0.000 3.048 335 V HA 0.717 4.836 4.120 -0.001 0.000 0.303 335 V C -1.031 175.012 176.094 -0.086 0.000 1.214 335 V CA -0.857 61.388 62.300 -0.092 0.000 0.984 335 V CB 2.265 34.024 31.823 -0.106 0.000 1.054 335 V HN 0.707 nan 8.190 nan 0.000 0.430 336 I N 2.518 123.019 120.570 -0.116 0.000 2.686 336 I HA 0.794 4.964 4.170 -0.001 0.000 0.295 336 I C -0.876 175.159 176.117 -0.138 0.000 1.114 336 I CA -0.569 60.675 61.300 -0.093 0.000 1.038 336 I CB 2.405 40.365 38.000 -0.067 0.000 1.238 336 I HN 1.086 nan 8.210 nan 0.000 0.420 337 C N 3.959 123.205 119.300 -0.089 0.000 2.982 337 C HA 0.329 4.789 4.460 -0.001 0.000 0.372 337 C C 0.994 175.999 174.990 0.025 0.000 1.061 337 C CA -0.924 58.047 59.018 -0.079 0.000 1.309 337 C CB 0.663 28.311 27.740 -0.153 0.000 1.766 337 C HN 0.826 nan 8.230 nan 0.000 0.504 338 M N 0.843 120.459 119.600 0.026 0.000 2.419 338 M HA -0.086 4.394 4.480 -0.001 0.000 0.260 338 M C 0.759 177.109 176.300 0.083 0.000 1.073 338 M CA 1.577 56.905 55.300 0.047 0.000 1.056 338 M CB -0.857 31.766 32.600 0.039 0.000 1.394 338 M HN 0.860 nan 8.290 nan 0.000 0.444 339 K N -0.645 119.839 120.400 0.140 0.000 2.464 339 K HA 0.515 4.835 4.320 -0.001 0.000 0.253 339 K C 0.043 176.812 176.600 0.282 0.000 0.933 339 K CA 0.313 56.705 56.287 0.174 0.000 0.801 339 K CB 1.953 34.555 32.500 0.170 0.000 1.271 339 K HN 0.222 nan 8.250 nan 0.000 0.430 340 G N 2.336 111.253 108.800 0.196 0.000 2.484 340 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.225 340 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.225 340 G C -1.252 173.773 174.900 0.209 0.000 1.250 340 G CA -0.090 45.136 45.100 0.210 0.000 0.926 340 G HN 0.659 nan 8.290 nan 0.000 0.581 341 K N -0.817 119.747 120.400 0.273 0.000 2.589 341 K HA 0.618 4.938 4.320 -0.001 0.000 0.298 341 K C -0.348 176.399 176.600 0.244 0.000 1.136 341 K CA 0.303 56.709 56.287 0.198 0.000 1.020 341 K CB 0.563 33.128 32.500 0.108 0.000 1.345 341 K HN 1.780 nan 8.250 nan 0.000 0.478 342 A N 2.812 125.767 122.820 0.225 0.000 2.346 342 A HA 0.949 5.268 4.320 -0.001 0.000 0.313 342 A C -1.412 176.241 177.584 0.115 0.000 1.140 342 A CA -0.667 51.492 52.037 0.202 0.000 0.826 342 A CB 1.188 20.300 19.000 0.186 0.000 1.332 342 A HN 0.548 nan 8.150 nan 0.000 0.457 343 K N -0.731 119.739 120.400 0.117 0.000 2.556 343 K HA 0.439 4.759 4.320 -0.001 0.000 0.274 343 K C -1.588 175.102 176.600 0.151 0.000 0.966 343 K CA -0.628 55.721 56.287 0.104 0.000 0.865 343 K CB 0.684 33.223 32.500 0.065 0.000 1.444 343 K HN 0.605 nan 8.250 nan 0.000 0.433 344 Y N 1.714 122.023 120.300 0.016 0.000 2.700 344 Y HA 0.378 4.928 4.550 -0.001 0.000 0.333 344 Y C -0.896 175.011 175.900 0.012 0.000 1.036 344 Y CA -1.132 56.975 58.100 0.012 0.000 1.287 344 Y CB 0.669 39.130 38.460 0.003 0.000 1.132 344 Y HN 0.493 nan 8.280 nan 0.000 0.510 345 K N 5.318 125.598 120.400 -0.201 0.000 2.278 345 K HA 0.314 4.634 4.320 -0.001 0.000 0.289 345 K C 1.003 177.318 176.600 -0.474 0.000 1.080 345 K CA 0.392 56.505 56.287 -0.290 0.000 0.934 345 K CB 0.825 33.263 32.500 -0.103 0.000 1.093 345 K HN 0.835 nan 8.250 nan 0.000 0.459 346 A N 2.494 124.898 122.820 -0.694 0.000 2.019 346 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 346 A C 2.264 179.734 177.584 -0.190 0.000 1.164 346 A CA 1.788 53.502 52.037 -0.538 0.000 0.644 346 A CB -0.176 18.572 19.000 -0.420 0.000 0.805 346 A HN 0.674 nan 8.150 nan 0.000 0.449 347 S N -0.057 115.553 115.700 -0.149 0.000 2.325 347 S HA -0.173 4.297 4.470 -0.001 0.000 0.213 347 S C 1.898 176.473 174.600 -0.043 0.000 1.031 347 S CA 1.429 59.585 58.200 -0.074 0.000 0.984 347 S CB -0.452 62.710 63.200 -0.063 0.000 0.939 347 S HN 0.686 nan 8.310 nan 0.000 0.438 348 E N 1.332 121.507 120.200 -0.041 0.000 2.160 348 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 348 E C 0.388 176.995 176.600 0.013 0.000 0.991 348 E CA 0.732 57.125 56.400 -0.011 0.000 0.810 348 E CB -0.346 29.349 29.700 -0.008 0.000 0.742 348 E HN 0.626 nan 8.360 nan 0.000 0.466 349 N N 0.290 118.998 118.700 0.013 0.000 2.744 349 N HA -0.150 4.589 4.740 -0.001 0.000 0.263 349 N C -1.326 174.278 175.510 0.156 0.000 1.150 349 N CA 0.706 53.815 53.050 0.097 0.000 0.668 349 N CB -1.086 37.452 38.487 0.086 0.000 0.908 349 N HN 0.299 nan 8.380 nan 0.000 0.562 350 A N 1.514 124.466 122.820 0.219 0.000 2.490 350 A HA 0.545 4.865 4.320 -0.001 0.000 0.292 350 A C -0.643 177.103 177.584 0.268 0.000 1.047 350 A CA -0.597 51.564 52.037 0.207 0.000 0.632 350 A CB 0.509 19.580 19.000 0.118 0.000 1.323 350 A HN 0.201 nan 8.150 nan 0.000 0.448 351 I N 1.643 122.329 120.570 0.193 0.000 2.325 351 I HA 0.199 4.369 4.170 -0.001 0.000 0.285 351 I C -0.170 176.048 176.117 0.169 0.000 1.128 351 I CA -0.493 60.916 61.300 0.183 0.000 1.261 351 I CB 0.768 38.824 38.000 0.094 0.000 1.529 351 I HN 0.345 nan 8.210 nan 0.000 0.557 352 V N 3.856 123.860 119.914 0.151 0.000 2.506 352 V HA -0.163 3.957 4.120 -0.001 0.000 0.296 352 V C -0.373 175.851 176.094 0.218 0.000 1.004 352 V CA 0.604 62.990 62.300 0.143 0.000 1.150 352 V CB -0.082 31.793 31.823 0.085 0.000 0.911 352 V HN 0.589 nan 8.190 nan 0.000 0.476 353 W N 8.064 129.367 121.300 0.006 0.000 2.336 353 W HA 0.521 5.181 4.660 -0.001 0.000 0.315 353 W C -0.270 176.240 176.519 -0.016 0.000 1.016 353 W CA -1.623 55.721 57.345 -0.002 0.000 1.318 353 W CB 0.727 30.184 29.460 -0.005 0.000 1.247 353 W HN 0.433 nan 8.180 nan 0.000 0.414 354 K N 5.457 125.859 120.400 0.003 0.000 2.123 354 K HA 0.639 4.958 4.320 -0.001 0.000 0.259 354 K C -0.838 175.608 176.600 -0.258 0.000 0.960 354 K CA -0.715 55.471 56.287 -0.169 0.000 0.872 354 K CB 1.539 34.005 32.500 -0.057 0.000 1.079 354 K HN 0.437 nan 8.250 nan 0.000 0.440 355 I N 3.308 123.696 120.570 -0.305 0.000 2.466 355 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 355 I C 0.860 176.901 176.117 -0.127 0.000 1.026 355 I CA -0.720 60.433 61.300 -0.245 0.000 1.078 355 I CB 1.857 39.627 38.000 -0.384 0.000 1.249 355 I HN 0.517 nan 8.210 nan 0.000 0.429 356 K N 4.728 125.091 120.400 -0.062 0.000 1.965 356 K HA 0.060 4.380 4.320 -0.001 0.000 0.218 356 K C 0.371 176.959 176.600 -0.019 0.000 1.048 356 K CA 1.555 57.823 56.287 -0.031 0.000 0.960 356 K CB 0.054 32.549 32.500 -0.008 0.000 0.732 356 K HN 0.550 nan 8.250 nan 0.000 0.444 357 R N -1.045 119.455 120.500 -0.001 0.000 2.668 357 R HA 0.444 4.784 4.340 -0.001 0.000 0.272 357 R C -0.729 175.601 176.300 0.050 0.000 1.019 357 R CA -0.414 55.704 56.100 0.029 0.000 0.894 357 R CB 2.251 32.570 30.300 0.032 0.000 1.228 357 R HN 0.112 nan 8.270 nan 0.000 0.460 358 M N 1.728 121.390 119.600 0.103 0.000 2.326 358 M HA 0.550 5.030 4.480 -0.001 0.000 0.292 358 M C -1.096 175.305 176.300 0.168 0.000 1.081 358 M CA -0.439 54.936 55.300 0.125 0.000 0.919 358 M CB 2.143 34.834 32.600 0.151 0.000 1.634 358 M HN 0.876 nan 8.290 nan 0.000 0.451 359 A N 2.898 125.783 122.820 0.108 0.000 2.262 359 A HA 0.728 5.048 4.320 -0.001 0.000 0.273 359 A C 0.351 177.936 177.584 0.000 0.000 1.202 359 A CA 0.076 52.178 52.037 0.109 0.000 0.811 359 A CB -0.162 18.873 19.000 0.059 0.000 1.159 359 A HN 0.956 nan 8.150 nan 0.000 0.505 360 G N -2.475 106.288 108.800 -0.063 0.000 2.412 360 G HA2 0.493 4.452 3.960 -0.001 0.000 0.318 360 G HA3 0.493 4.452 3.960 -0.001 0.000 0.318 360 G C 0.328 175.018 174.900 -0.350 0.000 1.146 360 G CA -0.142 44.639 45.100 -0.532 0.000 0.882 360 G HN 0.845 nan 8.290 nan 0.000 0.501 361 M N -1.403 117.922 119.600 -0.459 0.000 2.901 361 M HA -0.148 4.331 4.480 -0.001 0.000 0.182 361 M C 0.634 176.846 176.300 -0.146 0.000 0.641 361 M CA 1.254 56.406 55.300 -0.247 0.000 0.689 361 M CB -2.153 30.354 32.600 -0.155 0.000 2.484 361 M HN 0.619 nan 8.290 nan 0.000 0.302 362 K N 0.672 120.991 120.400 -0.135 0.000 2.098 362 K HA 0.534 4.854 4.320 -0.001 0.000 0.244 362 K C 0.434 177.025 176.600 -0.015 0.000 1.014 362 K CA -0.490 55.766 56.287 -0.052 0.000 0.917 362 K CB 1.042 33.528 32.500 -0.024 0.000 1.072 362 K HN 0.199 nan 8.250 nan 0.000 0.477 363 E N 0.075 120.287 120.200 0.021 0.000 2.281 363 E HA 0.389 4.739 4.350 -0.001 0.000 0.262 363 E C -1.336 175.317 176.600 0.090 0.000 0.933 363 E CA -0.836 55.597 56.400 0.055 0.000 0.809 363 E CB 2.060 31.787 29.700 0.045 0.000 1.242 363 E HN 0.585 nan 8.360 nan 0.000 0.418 364 S N 0.589 116.370 115.700 0.135 0.000 2.584 364 S HA 0.186 4.655 4.470 -0.001 0.000 0.282 364 S C -0.991 173.761 174.600 0.254 0.000 1.138 364 S CA -1.113 57.206 58.200 0.199 0.000 0.987 364 S CB 0.824 64.170 63.200 0.243 0.000 1.137 364 S HN 0.531 nan 8.310 nan 0.000 0.457 365 Q N 2.515 122.396 119.800 0.135 0.000 2.257 365 Q HA 0.822 5.162 4.340 -0.001 0.000 0.262 365 Q C -0.908 174.983 176.000 -0.182 0.000 0.997 365 Q CA -1.102 54.710 55.803 0.015 0.000 0.873 365 Q CB 1.865 30.595 28.738 -0.014 0.000 1.312 365 Q HN 0.814 nan 8.270 nan 0.000 0.450 366 I N 1.934 122.254 120.570 -0.417 0.000 2.503 366 I HA 0.317 4.486 4.170 -0.001 0.000 0.282 366 I C -1.473 174.406 176.117 -0.396 0.000 1.059 366 I CA -0.427 60.470 61.300 -0.672 0.000 1.081 366 I CB 1.878 38.939 38.000 -1.565 0.000 1.210 366 I HN 0.770 nan 8.210 nan 0.000 0.450 367 S N 6.184 121.724 115.700 -0.267 0.000 2.429 367 S HA 0.844 5.314 4.470 -0.001 0.000 0.302 367 S C -0.167 174.334 174.600 -0.164 0.000 1.115 367 S CA -0.199 57.896 58.200 -0.175 0.000 1.095 367 S CB 0.945 64.075 63.200 -0.117 0.000 0.987 367 S HN 0.745 nan 8.310 nan 0.000 0.474 368 A N 3.738 126.471 122.820 -0.145 0.000 2.344 368 A HA 0.842 5.162 4.320 -0.001 0.000 0.307 368 A C -0.631 176.892 177.584 -0.101 0.000 1.151 368 A CA -0.689 51.272 52.037 -0.126 0.000 0.842 368 A CB 1.230 20.149 19.000 -0.134 0.000 1.350 368 A HN 0.767 nan 8.150 nan 0.000 0.459 369 E N 0.621 120.761 120.200 -0.100 0.000 2.317 369 E HA 0.416 4.766 4.350 -0.001 0.000 0.270 369 E C -1.698 174.836 176.600 -0.110 0.000 0.899 369 E CA -0.261 56.086 56.400 -0.089 0.000 0.814 369 E CB 1.036 30.694 29.700 -0.069 0.000 1.296 369 E HN 0.564 nan 8.360 nan 0.000 0.404 370 I N 3.909 124.409 120.570 -0.116 0.000 2.291 370 I HA 0.137 4.307 4.170 -0.001 0.000 0.292 370 I C 0.201 176.255 176.117 -0.106 0.000 1.064 370 I CA -0.187 61.025 61.300 -0.147 0.000 1.269 370 I CB 0.759 38.673 38.000 -0.144 0.000 1.418 370 I HN 0.374 nan 8.210 nan 0.000 0.485 371 E N 6.747 126.886 120.200 -0.101 0.000 2.081 371 E HA 0.202 4.551 4.350 -0.001 0.000 0.270 371 E C 0.034 176.600 176.600 -0.056 0.000 1.180 371 E CA -0.244 56.117 56.400 -0.064 0.000 0.926 371 E CB 0.745 30.416 29.700 -0.048 0.000 1.035 371 E HN 0.512 nan 8.360 nan 0.000 0.418 372 L N 2.763 123.959 121.223 -0.045 0.000 2.371 372 L HA 0.122 4.462 4.340 -0.001 0.000 0.234 372 L C 0.142 177.000 176.870 -0.020 0.000 1.230 372 L CA 0.154 54.974 54.840 -0.033 0.000 0.825 372 L CB 0.189 42.232 42.059 -0.026 0.000 1.157 372 L HN 0.408 nan 8.230 nan 0.000 0.565 373 L N 0.453 121.669 121.223 -0.012 0.000 2.455 373 L HA 0.470 4.809 4.340 -0.001 0.000 0.264 373 L C -2.466 174.402 176.870 -0.003 0.000 0.968 373 L CA -1.709 53.129 54.840 -0.004 0.000 0.827 373 L CB 1.804 43.865 42.059 0.003 0.000 1.317 373 L HN 0.260 nan 8.230 nan 0.000 0.407 374 P HA 0.240 nan 4.420 nan 0.000 0.258 374 P C -0.587 176.713 177.300 0.000 0.000 1.172 374 P CA 0.875 63.974 63.100 -0.001 0.000 0.762 374 P CB 0.521 32.221 31.700 -0.001 0.000 0.764 385 P HA 0.503 nan 4.420 nan 0.000 0.287 385 P C -0.805 176.530 177.300 0.059 0.000 1.279 385 P CA -0.534 62.594 63.100 0.047 0.000 0.867 385 P CB 1.212 32.939 31.700 0.045 0.000 1.127 386 I N 1.073 121.687 120.570 0.073 0.000 2.436 386 I HA 0.082 4.252 4.170 -0.001 0.000 0.289 386 I C 0.740 176.919 176.117 0.104 0.000 1.083 386 I CA 0.138 61.492 61.300 0.090 0.000 1.372 386 I CB 0.176 38.239 38.000 0.106 0.000 1.408 386 I HN 0.201 nan 8.210 nan 0.000 0.516 387 S N 7.425 123.179 115.700 0.091 0.000 2.586 387 S HA 0.559 5.029 4.470 -0.001 0.000 0.274 387 S C -0.249 174.405 174.600 0.089 0.000 1.281 387 S CA -0.553 57.702 58.200 0.091 0.000 1.035 387 S CB 1.444 64.678 63.200 0.057 0.000 0.962 387 S HN 0.577 nan 8.310 nan 0.000 0.512 388 M N 2.795 122.459 119.600 0.108 0.000 2.761 388 M HA 0.541 5.021 4.480 -0.001 0.000 0.305 388 M C -1.294 174.946 176.300 -0.101 0.000 1.235 388 M CA -0.595 54.728 55.300 0.038 0.000 0.850 388 M CB 1.717 34.394 32.600 0.129 0.000 1.744 388 M HN 0.593 nan 8.290 nan 0.000 0.480 389 N N 1.478 120.064 118.700 -0.190 0.000 2.484 389 N HA 0.683 5.423 4.740 -0.001 0.000 0.269 389 N C -2.190 173.164 175.510 -0.260 0.000 1.237 389 N CA -0.058 52.780 53.050 -0.353 0.000 0.838 389 N CB 2.340 40.706 38.487 -0.202 0.000 1.593 389 N HN 0.640 nan 8.380 nan 0.000 0.485 390 F N -0.951 118.918 119.950 -0.134 0.000 2.767 390 F HA 0.421 4.947 4.527 -0.001 0.000 0.317 390 F C -1.400 174.357 175.800 -0.070 0.000 1.119 390 F CA -0.937 57.010 58.000 -0.088 0.000 0.971 390 F CB 0.475 39.482 39.000 0.012 0.000 1.251 390 F HN 0.194 nan 8.300 nan 0.000 0.450 391 E N 1.797 122.121 120.200 0.207 0.000 2.207 391 E HA 0.765 5.114 4.350 -0.001 0.000 0.270 391 E C -0.978 175.624 176.600 0.003 0.000 0.927 391 E CA -1.292 55.150 56.400 0.070 0.000 0.799 391 E CB 3.094 32.791 29.700 -0.005 0.000 1.172 391 E HN 0.675 nan 8.360 nan 0.000 0.404 392 V N -1.050 118.760 119.914 -0.174 0.000 3.141 392 V HA 0.486 4.606 4.120 -0.001 0.000 0.312 392 V C -2.341 173.489 176.094 -0.441 0.000 1.157 392 V CA -1.580 60.415 62.300 -0.509 0.000 1.041 392 V CB 1.777 32.931 31.823 -1.115 0.000 1.071 392 V HN 0.601 nan 8.190 nan 0.000 0.441 393 P HA 0.190 nan 4.420 nan 0.000 0.252 393 P C 0.106 177.370 177.300 -0.061 0.000 1.211 393 P CA 0.509 63.488 63.100 -0.202 0.000 0.824 393 P CB 0.238 31.867 31.700 -0.118 0.000 1.077 394 F N 0.132 120.055 119.950 -0.044 0.000 2.509 394 F HA 0.814 5.341 4.527 -0.000 0.000 0.334 394 F C -0.331 175.460 175.800 -0.015 0.000 1.060 394 F CA -2.466 55.543 58.000 0.015 0.000 0.997 394 F CB 0.134 39.084 39.000 -0.083 0.000 1.271 394 F HN -0.168 nan 8.300 nan 0.000 0.488 395 A N 1.946 124.934 122.820 0.280 0.000 2.260 395 A HA 0.586 4.906 4.320 -0.001 0.000 0.308 395 A C -2.190 175.554 177.584 0.267 0.000 1.254 395 A CA -1.607 50.511 52.037 0.135 0.000 0.874 395 A CB 0.315 19.210 19.000 -0.175 0.000 1.153 395 A HN 0.650 nan 8.150 nan 0.000 0.527 396 P HA -0.161 nan 4.420 nan 0.000 0.218 396 P C 1.828 179.212 177.300 0.139 0.000 1.149 396 P CA 1.829 65.091 63.100 0.269 0.000 0.817 396 P CB 0.213 32.084 31.700 0.285 0.000 0.785 397 S N -1.264 114.519 115.700 0.139 0.000 2.440 397 S HA -0.061 4.409 4.470 -0.001 0.000 0.238 397 S C 1.875 176.504 174.600 0.049 0.000 1.010 397 S CA 1.569 59.852 58.200 0.139 0.000 0.972 397 S CB -1.467 61.922 63.200 0.314 0.000 0.774 397 S HN 0.300 nan 8.310 nan 0.000 0.501 398 G N 0.133 108.925 108.800 -0.013 0.000 2.234 398 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.235 398 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.235 398 G C 0.016 174.840 174.900 -0.128 0.000 0.997 398 G CA 0.078 45.138 45.100 -0.068 0.000 0.623 398 G HN 0.775 nan 8.290 nan 0.000 0.514 399 L N 0.816 121.940 121.223 -0.165 0.000 2.489 399 L HA 0.607 4.946 4.340 -0.001 0.000 0.285 399 L C 0.394 177.083 176.870 -0.302 0.000 1.259 399 L CA 0.760 55.449 54.840 -0.251 0.000 0.828 399 L CB 0.309 42.150 42.059 -0.364 0.000 1.094 399 L HN 0.356 nan 8.230 nan 0.000 0.524 400 K N 1.733 121.997 120.400 -0.227 0.000 2.580 400 K HA 0.346 4.666 4.320 -0.001 0.000 0.258 400 K C -1.703 174.878 176.600 -0.032 0.000 0.936 400 K CA -0.764 55.461 56.287 -0.104 0.000 0.852 400 K CB 1.748 34.220 32.500 -0.047 0.000 1.329 400 K HN 0.302 nan 8.250 nan 0.000 0.430 401 V N 4.668 124.677 119.914 0.158 0.000 2.405 401 V HA 0.142 4.262 4.120 -0.001 0.000 0.264 401 V C 1.326 177.380 176.094 -0.067 0.000 1.048 401 V CA -0.000 62.279 62.300 -0.035 0.000 0.966 401 V CB 0.643 32.569 31.823 0.172 0.000 1.015 401 V HN 0.685 nan 8.190 nan 0.000 0.477 402 R N 3.645 124.025 120.500 -0.200 0.000 2.057 402 R HA 0.116 4.456 4.340 -0.001 0.000 0.224 402 R C 0.082 176.422 176.300 0.067 0.000 1.136 402 R CA 1.160 57.236 56.100 -0.039 0.000 0.968 402 R CB 0.216 30.529 30.300 0.020 0.000 0.863 402 R HN 0.815 nan 8.270 nan 0.000 0.433 403 Y N -3.027 117.192 120.300 -0.134 0.000 2.638 403 Y HA 0.590 5.139 4.550 -0.001 0.000 0.335 403 Y C -1.361 174.536 175.900 -0.004 0.000 1.155 403 Y CA -1.331 56.728 58.100 -0.067 0.000 1.046 403 Y CB 1.348 39.772 38.460 -0.061 0.000 1.303 403 Y HN -0.156 nan 8.280 nan 0.000 0.460 404 L N 3.456 124.757 121.223 0.130 0.000 2.534 404 L HA 0.456 4.796 4.340 -0.001 0.000 0.259 404 L C -1.496 175.401 176.870 0.045 0.000 1.108 404 L CA -0.596 54.306 54.840 0.104 0.000 0.905 404 L CB 0.978 43.118 42.059 0.135 0.000 1.138 404 L HN 0.759 nan 8.230 nan 0.000 0.475 405 K N 2.932 123.376 120.400 0.072 0.000 2.378 405 K HA 0.279 4.599 4.320 -0.001 0.000 0.288 405 K C -0.502 175.838 176.600 -0.433 0.000 1.057 405 K CA -0.288 55.852 56.287 -0.245 0.000 0.971 405 K CB 1.372 33.790 32.500 -0.136 0.000 0.975 405 K HN 0.251 nan 8.250 nan 0.000 0.475 406 V N 5.372 124.940 119.914 -0.576 0.000 2.368 406 V HA 0.274 4.394 4.120 -0.001 0.000 0.266 406 V C -0.672 175.058 176.094 -0.607 0.000 1.045 406 V CA -0.452 61.603 62.300 -0.409 0.000 0.899 406 V CB -0.338 31.366 31.823 -0.198 0.000 1.006 406 V HN 0.494 nan 8.190 nan 0.000 0.470 407 F N 3.290 123.165 119.950 -0.124 0.000 2.612 407 F HA 0.512 5.039 4.527 -0.001 0.000 0.332 407 F C 0.000 175.701 175.800 -0.166 0.000 1.167 407 F CA -1.261 56.642 58.000 -0.162 0.000 0.970 407 F CB 1.963 40.901 39.000 -0.104 0.000 1.234 407 F HN 0.518 nan 8.300 nan 0.000 0.453 408 E N 6.122 126.299 120.200 -0.038 0.000 2.489 408 E HA 0.403 4.753 4.350 -0.001 0.000 0.232 408 E C -2.093 174.475 176.600 -0.054 0.000 0.990 408 E CA -2.373 53.993 56.400 -0.056 0.000 0.768 408 E CB 1.115 30.766 29.700 -0.082 0.000 1.270 408 E HN 0.175 nan 8.360 nan 0.000 0.423 409 P HA -0.226 nan 4.420 nan 0.000 0.218 409 P C 0.510 177.796 177.300 -0.023 0.000 1.146 409 P CA 0.947 64.019 63.100 -0.047 0.000 0.813 409 P CB 0.430 32.096 31.700 -0.057 0.000 0.778 410 K N -0.446 119.955 120.400 0.002 0.000 1.984 410 K HA -0.018 4.302 4.320 -0.001 0.000 0.209 410 K C 1.287 177.910 176.600 0.039 0.000 1.046 410 K CA 0.697 56.996 56.287 0.020 0.000 0.934 410 K CB -1.268 31.252 32.500 0.033 0.000 0.717 410 K HN 0.206 nan 8.250 nan 0.000 0.438 411 L N 1.961 123.230 121.223 0.076 0.000 2.439 411 L HA 0.114 4.454 4.340 -0.001 0.000 0.261 411 L C 1.365 178.308 176.870 0.123 0.000 1.153 411 L CA 0.141 55.062 54.840 0.134 0.000 0.808 411 L CB 0.186 42.403 42.059 0.264 0.000 1.126 411 L HN 0.390 nan 8.230 nan 0.000 0.460 412 N N 0.172 118.960 118.700 0.148 0.000 2.609 412 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 412 N C -0.429 175.188 175.510 0.180 0.000 1.157 412 N CA 0.004 53.129 53.050 0.124 0.000 0.918 412 N CB -0.292 38.254 38.487 0.099 0.000 0.978 412 N HN 0.582 nan 8.380 nan 0.000 0.448 413 Y N -0.324 120.008 120.300 0.053 0.000 2.320 413 Y HA 0.542 5.092 4.550 -0.000 0.000 0.334 413 Y C 0.262 176.206 175.900 0.073 0.000 1.055 413 Y CA -1.744 56.389 58.100 0.055 0.000 1.143 413 Y CB 0.851 39.344 38.460 0.054 0.000 1.193 413 Y HN -0.155 nan 8.280 nan 0.000 0.477 414 S N 1.651 117.394 115.700 0.072 0.000 2.661 414 S HA 0.101 4.570 4.470 -0.001 0.000 0.265 414 S C 0.763 175.347 174.600 -0.027 0.000 1.225 414 S CA 0.095 58.308 58.200 0.021 0.000 0.986 414 S CB 0.911 64.152 63.200 0.068 0.000 1.008 414 S HN 0.962 nan 8.310 nan 0.000 0.565 415 D N 0.111 120.481 120.400 -0.051 0.000 2.106 415 D HA -0.040 4.599 4.640 -0.001 0.000 0.203 415 D C 1.722 177.953 176.300 -0.115 0.000 0.977 415 D CA 1.991 55.849 54.000 -0.236 0.000 0.844 415 D CB -0.685 39.753 40.800 -0.602 0.000 1.002 415 D HN 0.783 nan 8.370 nan 0.000 0.461 416 H N -0.677 118.358 119.070 -0.059 0.000 2.832 416 H HA 0.222 4.778 4.556 -0.001 0.000 0.297 416 H C 0.660 175.975 175.328 -0.021 0.000 1.103 416 H CA 0.956 56.978 56.048 -0.045 0.000 1.201 416 H CB -0.784 nan 29.762 nan 0.000 1.291 416 H HN 0.100 nan 8.280 nan 0.000 0.614 417 D N -1.065 119.333 120.400 -0.002 0.000 2.520 417 D HA 0.189 4.829 4.640 -0.001 0.000 0.223 417 D C 0.036 176.368 176.300 0.053 0.000 1.186 417 D CA 0.249 54.273 54.000 0.041 0.000 0.821 417 D CB 0.860 41.717 40.800 0.094 0.000 1.072 417 D HN 0.382 nan 8.370 nan 0.000 0.518 418 V N 1.350 121.275 119.914 0.018 0.000 2.834 418 V HA 0.427 4.547 4.120 -0.001 0.000 0.313 418 V C 0.387 176.420 176.094 -0.102 0.000 1.060 418 V CA -0.828 61.477 62.300 0.009 0.000 0.989 418 V CB 2.116 33.955 31.823 0.026 0.000 1.041 418 V HN -0.055 nan 8.190 nan 0.000 0.459 419 I N 2.551 123.032 120.570 -0.147 0.000 2.307 419 I HA 0.430 4.600 4.170 -0.001 0.000 0.289 419 I C -0.406 175.413 176.117 -0.496 0.000 1.021 419 I CA -0.636 60.451 61.300 -0.355 0.000 1.224 419 I CB 0.947 38.746 38.000 -0.334 0.000 1.376 419 I HN 0.454 nan 8.210 nan 0.000 0.470 420 K N 5.470 125.530 120.400 -0.566 0.000 2.138 420 K HA 0.569 4.889 4.320 -0.001 0.000 0.263 420 K C -1.561 174.636 176.600 -0.670 0.000 0.965 420 K CA -0.157 55.850 56.287 -0.466 0.000 0.868 420 K CB 1.223 33.584 32.500 -0.232 0.000 1.083 420 K HN 0.388 nan 8.250 nan 0.000 0.443 421 W N 1.525 122.629 121.300 -0.327 0.000 2.883 421 W HA 0.655 5.315 4.660 -0.000 0.000 0.335 421 W C -0.998 175.412 176.519 -0.183 0.000 1.083 421 W CA -1.037 56.098 57.345 -0.351 0.000 1.233 421 W CB 1.837 30.843 29.460 -0.758 0.000 1.412 421 W HN 0.152 nan 8.180 nan 0.000 0.490 422 V N 4.179 124.159 119.914 0.109 0.000 2.808 422 V HA 0.694 4.814 4.120 -0.001 0.000 0.308 422 V C -1.048 174.952 176.094 -0.157 0.000 1.099 422 V CA -1.053 61.237 62.300 -0.016 0.000 0.920 422 V CB 1.948 33.721 31.823 -0.082 0.000 1.014 422 V HN 0.663 nan 8.190 nan 0.000 0.425 423 R N 4.615 125.003 120.500 -0.186 0.000 2.686 423 R HA 0.642 4.982 4.340 -0.001 0.000 0.283 423 R C -2.028 174.155 176.300 -0.195 0.000 0.978 423 R CA -0.783 55.184 56.100 -0.222 0.000 0.897 423 R CB 1.708 31.983 30.300 -0.042 0.000 1.192 423 R HN 0.606 nan 8.270 nan 0.000 0.457 424 Y N 2.615 122.946 120.300 0.051 0.000 2.328 424 Y HA 0.505 5.054 4.550 -0.001 0.000 0.337 424 Y C -0.047 175.848 175.900 -0.010 0.000 0.966 424 Y CA -1.096 57.029 58.100 0.042 0.000 1.136 424 Y CB 2.055 40.555 38.460 0.066 0.000 1.170 424 Y HN 0.325 nan 8.280 nan 0.000 0.470 425 I N 3.442 124.111 120.570 0.166 0.000 2.448 425 I HA 0.334 4.504 4.170 -0.001 0.000 0.281 425 I C 0.005 176.133 176.117 0.019 0.000 1.027 425 I CA -0.451 60.875 61.300 0.043 0.000 1.111 425 I CB 1.573 39.590 38.000 0.028 0.000 1.236 425 I HN 0.772 nan 8.210 nan 0.000 0.452 426 G N 5.935 114.706 108.800 -0.049 0.000 2.384 426 G HA2 0.592 4.551 3.960 -0.001 0.000 0.316 426 G HA3 0.592 4.551 3.960 -0.001 0.000 0.316 426 G C -0.350 174.543 174.900 -0.013 0.000 1.160 426 G CA -0.571 44.512 45.100 -0.028 0.000 0.936 426 G HN 0.682 nan 8.290 nan 0.000 0.455 427 R N 0.932 121.419 120.500 -0.021 0.000 2.536 427 R HA 0.694 5.034 4.340 -0.001 0.000 0.279 427 R C -0.109 176.106 176.300 -0.143 0.000 1.001 427 R CA -0.571 55.483 56.100 -0.076 0.000 1.027 427 R CB 1.311 31.562 30.300 -0.082 0.000 1.096 427 R HN 0.356 nan 8.270 nan 0.000 0.502 428 S N 0.861 116.333 115.700 -0.380 0.000 2.438 428 S HA 0.412 4.882 4.470 -0.001 0.000 0.316 428 S C 0.487 174.903 174.600 -0.307 0.000 1.084 428 S CA -0.482 57.374 58.200 -0.573 0.000 1.107 428 S CB 1.621 63.752 63.200 -1.781 0.000 0.981 428 S HN 0.832 nan 8.310 nan 0.000 0.466 429 G N 2.605 111.319 108.800 -0.142 0.000 2.655 429 G HA2 0.254 4.214 3.960 -0.001 0.000 0.217 429 G HA3 0.254 4.214 3.960 -0.001 0.000 0.217 429 G C 0.221 175.094 174.900 -0.044 0.000 1.279 429 G CA -0.254 44.792 45.100 -0.090 0.000 0.870 429 G HN 0.729 nan 8.290 nan 0.000 0.560 430 I N 0.335 120.905 120.570 0.001 0.000 2.412 430 I HA 0.273 4.443 4.170 -0.001 0.000 0.279 430 I C -1.344 174.823 176.117 0.083 0.000 1.063 430 I CA -0.456 60.864 61.300 0.033 0.000 1.193 430 I CB 1.274 39.292 38.000 0.030 0.000 1.370 430 I HN 0.142 nan 8.210 nan 0.000 0.479 431 Y N 5.487 125.769 120.300 -0.031 0.000 2.806 431 Y HA 0.337 4.887 4.550 -0.001 0.000 0.364 431 Y C 0.287 176.221 175.900 0.058 0.000 1.101 431 Y CA -0.513 57.609 58.100 0.036 0.000 1.256 431 Y CB 0.442 38.927 38.460 0.041 0.000 1.363 431 Y HN 0.475 nan 8.280 nan 0.000 0.592 432 E N 1.029 121.292 120.200 0.106 0.000 2.242 432 E HA 0.480 4.830 4.350 -0.001 0.000 0.275 432 E C -0.654 175.987 176.600 0.069 0.000 1.002 432 E CA -0.700 55.754 56.400 0.091 0.000 0.841 432 E CB 1.433 31.166 29.700 0.055 0.000 1.109 432 E HN 0.229 nan 8.360 nan 0.000 0.394 433 T N 2.036 116.642 114.554 0.086 0.000 2.965 433 T HA 0.255 4.604 4.350 -0.001 0.000 0.306 433 T C -0.308 174.428 174.700 0.060 0.000 0.991 433 T CA -1.079 61.065 62.100 0.074 0.000 1.001 433 T CB 0.771 69.706 68.868 0.112 0.000 0.984 433 T HN 0.221 nan 8.240 nan 0.000 0.446 434 R N 1.233 121.758 120.500 0.042 0.000 2.537 434 R HA 0.139 4.479 4.340 -0.001 0.000 0.281 434 R C 0.667 176.990 176.300 0.038 0.000 0.988 434 R CA -0.300 55.821 56.100 0.035 0.000 1.077 434 R CB -0.055 30.261 30.300 0.026 0.000 0.932 434 R HN 0.687 nan 8.270 nan 0.000 0.409 435 C N 0.000 119.321 119.300 0.034 0.000 2.653 435 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 435 C CA 0.000 59.037 59.018 0.031 0.000 1.963 435 C CB 0.000 27.756 27.740 0.027 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568