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 2oid_1_D DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKMG EGXFGVVYKG YVNNTTVAVK DATA SEQUENCE KLXXXXXXXX XXXXXXXDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASEXXXQXV MXXRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMTA 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 164 R HA 0.000 nan 4.340 nan 0.000 0.208 164 R C 0.000 175.879 176.300 -0.701 0.000 0.893 164 R CA 0.000 55.688 56.100 -0.687 0.000 0.921 164 R CB 0.000 29.941 30.300 -0.598 0.000 0.687 165 F N 3.934 123.867 119.950 -0.027 0.000 2.310 165 F HA 0.421 4.940 4.527 -0.014 0.000 0.365 165 F C 0.321 176.075 175.800 -0.078 0.000 1.080 165 F CA -0.702 57.344 58.000 0.078 0.000 1.187 165 F CB 0.467 39.624 39.000 0.262 0.000 1.465 165 F HN 0.050 nan 8.300 nan 0.000 0.496 166 H N 0.917 119.936 119.070 -0.085 0.000 3.214 166 H HA -0.113 4.434 4.556 -0.014 0.000 0.291 166 H C 0.581 175.469 175.328 -0.733 0.000 0.926 166 H CA 0.223 56.002 56.048 -0.448 0.000 1.409 166 H CB 0.827 30.172 29.762 -0.695 0.000 1.406 166 H HN 0.431 nan 8.280 nan 0.000 0.561 167 S N 3.735 119.022 115.700 -0.688 0.000 2.505 167 S HA 0.214 4.675 4.470 -0.014 0.000 0.276 167 S C -0.403 173.843 174.600 -0.590 0.000 1.274 167 S CA -0.595 57.104 58.200 -0.835 0.000 1.053 167 S CB -0.222 62.628 63.200 -0.583 0.000 0.919 167 S HN 0.358 nan 8.310 nan 0.000 0.490 168 F N 3.118 122.931 119.950 -0.229 0.000 2.443 168 F HA 0.358 4.877 4.527 -0.014 0.000 0.335 168 F C 0.988 176.778 175.800 -0.017 0.000 1.104 168 F CA -0.728 57.221 58.000 -0.086 0.000 1.013 168 F CB 1.652 40.614 39.000 -0.063 0.000 1.136 168 F HN 0.592 nan 8.300 nan 0.000 0.470 169 S N 3.011 118.822 115.700 0.185 0.000 2.549 169 S HA 0.049 4.510 4.470 -0.014 0.000 0.279 169 S C 0.882 175.599 174.600 0.196 0.000 1.321 169 S CA -0.642 57.669 58.200 0.186 0.000 1.054 169 S CB 0.282 63.589 63.200 0.177 0.000 0.899 169 S HN 0.722 nan 8.310 nan 0.000 0.497 170 F N 2.335 122.294 119.950 0.015 0.000 2.202 170 F HA -0.124 4.394 4.527 -0.014 0.000 0.301 170 F C 1.267 176.962 175.800 -0.176 0.000 1.082 170 F CA 1.272 59.211 58.000 -0.101 0.000 1.313 170 F CB -0.244 38.603 39.000 -0.256 0.000 1.024 170 F HN 0.735 nan 8.300 nan 0.000 0.495 171 Y N -0.282 120.001 120.300 -0.029 0.000 2.523 171 Y HA -0.002 4.540 4.550 -0.014 0.000 0.279 171 Y C 2.291 178.093 175.900 -0.163 0.000 1.139 171 Y CA 0.743 58.751 58.100 -0.153 0.000 1.296 171 Y CB -0.353 38.105 38.460 -0.004 0.000 1.045 171 Y HN 0.189 nan 8.280 nan 0.000 0.538 172 E N 0.800 121.013 120.200 0.022 0.000 2.021 172 E HA -0.137 4.205 4.350 -0.014 0.000 0.189 172 E C 1.932 178.446 176.600 -0.144 0.000 0.980 172 E CA 0.919 57.310 56.400 -0.016 0.000 0.803 172 E CB -0.176 29.567 29.700 0.072 0.000 0.766 172 E HN 0.395 nan 8.360 nan 0.000 0.449 173 L N 1.088 122.205 121.223 -0.177 0.000 2.043 173 L HA -0.233 4.099 4.340 -0.014 0.000 0.212 173 L C 2.853 179.353 176.870 -0.616 0.000 1.075 173 L CA 1.149 55.815 54.840 -0.289 0.000 0.752 173 L CB -0.721 41.258 42.059 -0.133 0.000 0.891 173 L HN 0.117 nan 8.230 nan 0.000 0.432 174 K N 0.770 120.689 120.400 -0.802 0.000 2.034 174 K HA -0.241 4.070 4.320 -0.014 0.000 0.214 174 K C 1.806 177.981 176.600 -0.709 0.000 1.051 174 K CA 2.067 57.689 56.287 -1.108 0.000 0.931 174 K CB -0.439 31.610 32.500 -0.752 0.000 0.715 174 K HN 0.440 nan 8.250 nan 0.000 0.446 175 N N -0.406 118.059 118.700 -0.392 0.000 2.188 175 N HA -0.120 4.611 4.740 -0.014 0.000 0.184 175 N C 1.724 177.093 175.510 -0.235 0.000 1.018 175 N CA 0.780 53.682 53.050 -0.247 0.000 0.858 175 N CB 0.245 38.651 38.487 -0.134 0.000 0.989 175 N HN -0.063 nan 8.380 nan 0.000 0.426 176 V N 0.364 120.128 119.914 -0.250 0.000 2.591 176 V HA -0.120 3.991 4.120 -0.014 0.000 0.249 176 V C 2.071 178.038 176.094 -0.212 0.000 1.053 176 V CA 1.804 63.995 62.300 -0.181 0.000 1.068 176 V CB -0.476 31.258 31.823 -0.148 0.000 0.689 176 V HN 0.510 nan 8.190 nan 0.000 0.462 177 T N -2.506 111.833 114.554 -0.358 0.000 3.252 177 T HA 0.060 4.402 4.350 -0.014 0.000 0.250 177 T C 0.733 175.234 174.700 -0.332 0.000 1.123 177 T CA 0.307 62.194 62.100 -0.355 0.000 1.006 177 T CB -0.850 67.656 68.868 -0.603 0.000 0.992 177 T HN 0.416 nan 8.240 nan 0.000 0.547 178 N N 2.258 120.789 118.700 -0.282 0.000 2.667 178 N HA -0.208 4.524 4.740 -0.014 0.000 0.263 178 N C -0.461 174.923 175.510 -0.210 0.000 1.038 178 N CA 0.783 53.715 53.050 -0.196 0.000 0.749 178 N CB -1.857 36.565 38.487 -0.110 0.000 0.892 178 N HN 0.593 nan 8.380 nan 0.000 0.546 179 N N -0.508 118.007 118.700 -0.308 0.000 2.741 179 N HA -0.253 4.479 4.740 -0.014 0.000 0.250 179 N C -0.648 174.759 175.510 -0.172 0.000 1.115 179 N CA 1.373 54.278 53.050 -0.241 0.000 0.724 179 N CB -1.887 36.549 38.487 -0.084 0.000 1.090 179 N HN 0.625 nan 8.380 nan 0.000 0.558 180 F N -1.655 118.105 119.950 -0.318 0.000 2.983 180 F HA -0.270 4.249 4.527 -0.014 0.000 0.288 180 F C 0.771 176.422 175.800 -0.250 0.000 0.980 180 F CA 0.511 58.162 58.000 -0.581 0.000 0.965 180 F CB -0.884 37.723 39.000 -0.655 0.000 0.967 180 F HN 0.189 nan 8.300 nan 0.000 0.800 181 D N 1.180 121.595 120.400 0.026 0.000 2.506 181 D HA -0.062 4.570 4.640 -0.014 0.000 0.234 181 D C 1.196 177.656 176.300 0.267 0.000 1.143 181 D CA 0.582 54.656 54.000 0.122 0.000 0.871 181 D CB 1.034 41.879 40.800 0.075 0.000 1.190 181 D HN 0.511 nan 8.370 nan 0.000 0.459 182 E N 2.201 122.520 120.200 0.198 0.000 2.307 182 E HA 0.021 4.363 4.350 -0.014 0.000 0.195 182 E C 0.000 176.677 176.600 0.127 0.000 0.975 182 E CA 0.338 56.855 56.400 0.195 0.000 0.878 182 E CB 0.308 30.095 29.700 0.145 0.000 0.845 182 E HN 0.303 nan 8.360 nan 0.000 0.488 183 R N 1.744 122.304 120.500 0.100 0.000 2.539 183 R HA 0.288 4.619 4.340 -0.014 0.000 0.275 183 R C -2.124 174.219 176.300 0.071 0.000 1.077 183 R CA -1.774 54.369 56.100 0.071 0.000 1.097 183 R CB -0.177 30.155 30.300 0.054 0.000 1.018 183 R HN 0.094 nan 8.270 nan 0.000 0.483 184 P HA -0.025 nan 4.420 nan 0.000 0.271 184 P C 0.463 177.792 177.300 0.048 0.000 1.244 184 P CA -0.089 63.042 63.100 0.052 0.000 0.793 184 P CB 0.473 32.198 31.700 0.042 0.000 0.984 185 I N -0.404 120.194 120.570 0.047 0.000 2.830 185 I HA -0.148 4.014 4.170 -0.014 0.000 0.263 185 I C 2.249 178.383 176.117 0.028 0.000 1.230 185 I CA 1.366 62.688 61.300 0.035 0.000 1.480 185 I CB -2.262 35.759 38.000 0.036 0.000 1.095 185 I HN 0.334 nan 8.210 nan 0.000 0.455 186 S N 2.222 117.942 115.700 0.032 0.000 2.351 186 S HA -0.194 4.268 4.470 -0.014 0.000 0.220 186 S C 2.146 176.759 174.600 0.022 0.000 1.035 186 S CA 1.622 59.838 58.200 0.027 0.000 1.031 186 S CB -1.417 61.801 63.200 0.029 0.000 0.928 186 S HN 0.389 nan 8.310 nan 0.000 0.433 187 V N 1.634 121.563 119.914 0.024 0.000 2.427 187 V HA 0.318 4.430 4.120 -0.014 0.000 0.248 187 V C 1.314 177.418 176.094 0.017 0.000 1.051 187 V CA 1.895 64.207 62.300 0.021 0.000 1.048 187 V CB -0.721 31.117 31.823 0.025 0.000 0.666 187 V HN 1.264 nan 8.190 nan 0.000 0.456 188 G N -1.357 107.455 108.800 0.020 0.000 2.414 188 G HA2 0.220 4.171 3.960 -0.014 0.000 0.191 188 G HA3 0.220 4.171 3.960 -0.014 0.000 0.191 188 G C 0.084 174.994 174.900 0.016 0.000 1.082 188 G CA -0.048 45.059 45.100 0.012 0.000 0.785 188 G HN 1.180 nan 8.290 nan 0.000 0.484 189 G N -0.236 108.582 108.800 0.030 0.000 3.008 189 G HA2 0.592 4.543 3.960 -0.014 0.000 0.181 189 G HA3 0.592 4.543 3.960 -0.014 0.000 0.181 189 G C 0.496 175.429 174.900 0.054 0.000 1.309 189 G CA 0.238 45.365 45.100 0.046 0.000 1.009 189 G HN 0.201 nan 8.290 nan 0.000 0.584 190 N N -1.468 117.295 118.700 0.106 0.000 2.419 190 N HA 0.123 4.855 4.740 -0.014 0.000 0.216 190 N C 0.596 176.235 175.510 0.215 0.000 1.118 190 N CA -0.286 52.849 53.050 0.142 0.000 0.850 190 N CB 0.676 39.247 38.487 0.139 0.000 1.292 190 N HN 0.274 nan 8.380 nan 0.000 0.467 191 K N 1.776 122.320 120.400 0.240 0.000 2.489 191 K HA 0.020 4.331 4.320 -0.014 0.000 0.278 191 K C 0.325 176.956 176.600 0.053 0.000 1.000 191 K CA 0.587 56.932 56.287 0.096 0.000 1.012 191 K CB 0.344 32.876 32.500 0.054 0.000 0.903 191 K HN 0.223 nan 8.250 nan 0.000 0.485 192 M N 0.968 120.575 119.600 0.012 0.000 2.449 192 M HA 0.329 4.800 4.480 -0.014 0.000 0.410 192 M C 0.017 176.319 176.300 0.003 0.000 1.079 192 M CA -0.618 54.705 55.300 0.038 0.000 0.922 192 M CB 1.384 34.046 32.600 0.103 0.000 1.676 192 M HN 0.583 nan 8.290 nan 0.000 0.572 193 G N 1.127 109.901 108.800 -0.043 0.000 2.340 193 G HA2 0.399 4.351 3.960 -0.014 0.000 0.300 193 G HA3 0.399 4.351 3.960 -0.014 0.000 0.300 193 G C -2.368 172.481 174.900 -0.085 0.000 1.488 193 G CA -0.440 44.632 45.100 -0.047 0.000 0.878 193 G HN 0.484 nan 8.290 nan 0.000 0.618 194 E N -0.983 119.184 120.200 -0.055 0.000 2.449 194 E HA 0.826 5.167 4.350 -0.014 0.000 0.278 194 E C -0.035 176.556 176.600 -0.015 0.000 0.992 194 E CA -0.160 56.209 56.400 -0.052 0.000 0.807 194 E CB 1.845 31.513 29.700 -0.053 0.000 1.350 194 E HN 1.637 nan 8.360 nan 0.000 0.462 198 G N 0.218 109.091 108.800 0.122 0.000 2.450 198 G HA2 0.495 4.446 3.960 -0.014 0.000 0.273 198 G HA3 0.495 4.446 3.960 -0.014 0.000 0.273 198 G C -1.995 172.911 174.900 0.010 0.000 1.221 198 G CA -0.134 45.002 45.100 0.060 0.000 0.900 198 G HN 0.005 nan 8.290 nan 0.000 0.483 199 V N 0.043 119.942 119.914 -0.026 0.000 2.680 199 V HA 0.687 4.799 4.120 -0.014 0.000 0.309 199 V C -0.304 175.632 176.094 -0.264 0.000 1.052 199 V CA -0.766 61.415 62.300 -0.198 0.000 0.908 199 V CB 1.663 33.285 31.823 -0.335 0.000 1.001 199 V HN 0.630 nan 8.190 nan 0.000 0.431 200 V N 4.261 123.985 119.914 -0.317 0.000 2.370 200 V HA 0.511 4.623 4.120 -0.014 0.000 0.283 200 V C -1.045 174.884 176.094 -0.275 0.000 1.023 200 V CA -0.592 61.614 62.300 -0.157 0.000 0.857 200 V CB 1.039 32.847 31.823 -0.026 0.000 0.985 200 V HN 0.760 nan 8.190 nan 0.000 0.443 201 Y N 2.398 122.790 120.300 0.153 0.000 2.468 201 Y HA 0.498 5.040 4.550 -0.014 0.000 0.342 201 Y C 0.336 176.298 175.900 0.102 0.000 1.021 201 Y CA -0.972 57.210 58.100 0.138 0.000 1.079 201 Y CB 1.485 40.060 38.460 0.192 0.000 1.226 201 Y HN 0.455 nan 8.280 nan 0.000 0.460 202 K N 1.431 121.954 120.400 0.206 0.000 2.270 202 K HA 0.628 4.939 4.320 -0.014 0.000 0.276 202 K C -0.209 176.398 176.600 0.012 0.000 1.023 202 K CA -0.028 56.296 56.287 0.062 0.000 0.955 202 K CB 0.442 32.916 32.500 -0.044 0.000 0.975 202 K HN 1.000 nan 8.250 nan 0.000 0.471 203 G N 1.930 110.702 108.800 -0.046 0.000 2.649 203 G HA2 0.324 4.275 3.960 -0.014 0.000 0.290 203 G HA3 0.324 4.275 3.960 -0.014 0.000 0.290 203 G C -2.387 172.505 174.900 -0.014 0.000 1.426 203 G CA -0.615 44.456 45.100 -0.048 0.000 0.794 203 G HN 0.559 nan 8.290 nan 0.000 0.483 204 Y N 0.812 121.022 120.300 -0.150 0.000 2.373 204 Y HA 0.574 5.115 4.550 -0.014 0.000 0.327 204 Y C -0.967 174.865 175.900 -0.114 0.000 1.036 204 Y CA -0.645 57.379 58.100 -0.128 0.000 1.265 204 Y CB 1.599 39.988 38.460 -0.117 0.000 1.108 204 Y HN 0.420 nan 8.280 nan 0.000 0.471 205 V N 5.195 124.870 119.914 -0.399 0.000 2.604 205 V HA 0.299 4.410 4.120 -0.014 0.000 0.305 205 V C -0.159 175.731 176.094 -0.340 0.000 1.043 205 V CA -1.308 60.812 62.300 -0.300 0.000 0.888 205 V CB 1.739 33.389 31.823 -0.288 0.000 0.995 205 V HN 0.925 nan 8.190 nan 0.000 0.429 206 N N 4.261 122.836 118.700 -0.208 0.000 2.714 206 N HA -0.198 4.533 4.740 -0.014 0.000 0.253 206 N C 0.096 175.449 175.510 -0.261 0.000 1.024 206 N CA 0.444 53.395 53.050 -0.164 0.000 0.726 206 N CB -0.716 37.712 38.487 -0.100 0.000 0.908 206 N HN 0.868 nan 8.380 nan 0.000 0.542 207 N N -1.365 117.107 118.700 -0.379 0.000 2.735 207 N HA -0.153 4.578 4.740 -0.014 0.000 0.248 207 N C -1.176 174.017 175.510 -0.529 0.000 1.083 207 N CA 1.913 54.754 53.050 -0.348 0.000 0.703 207 N CB -1.064 37.406 38.487 -0.028 0.000 1.005 207 N HN 0.557 nan 8.380 nan 0.000 0.550 208 T N -0.959 112.964 114.554 -1.053 0.000 3.071 208 T HA 0.279 4.620 4.350 -0.014 0.000 0.311 208 T C 0.026 174.420 174.700 -0.510 0.000 1.042 208 T CA -0.727 61.065 62.100 -0.514 0.000 1.028 208 T CB 1.850 70.565 68.868 -0.255 0.000 1.068 208 T HN 0.031 nan 8.240 nan 0.000 0.451 209 T N 2.487 117.032 114.554 -0.015 0.000 2.916 209 T HA 0.522 4.864 4.350 -0.014 0.000 0.303 209 T C 0.682 175.412 174.700 0.050 0.000 1.025 209 T CA -0.645 61.518 62.100 0.104 0.000 1.142 209 T CB 0.424 69.352 68.868 0.100 0.000 0.947 209 T HN 0.829 nan 8.240 nan 0.000 0.544 210 V N -1.283 118.635 119.914 0.008 0.000 3.160 210 V HA 0.989 5.101 4.120 -0.014 0.000 0.310 210 V C -0.746 175.430 176.094 0.137 0.000 1.181 210 V CA -1.766 60.572 62.300 0.063 0.000 1.047 210 V CB 1.741 33.516 31.823 -0.080 0.000 1.068 210 V HN 1.114 nan 8.190 nan 0.000 0.441 211 A N 1.342 124.291 122.820 0.216 0.000 2.304 211 A HA 0.827 5.139 4.320 -0.014 0.000 0.314 211 A C -0.682 177.055 177.584 0.255 0.000 1.187 211 A CA -0.644 51.552 52.037 0.265 0.000 0.810 211 A CB 1.308 20.493 19.000 0.308 0.000 1.183 211 A HN 1.307 nan 8.150 nan 0.000 0.487 212 V N 3.308 123.369 119.914 0.245 0.000 2.350 212 V HA 0.303 4.415 4.120 -0.014 0.000 0.276 212 V C 0.315 176.621 176.094 0.352 0.000 1.028 212 V CA -0.424 62.036 62.300 0.268 0.000 0.860 212 V CB 1.256 33.242 31.823 0.271 0.000 0.990 212 V HN 0.852 nan 8.190 nan 0.000 0.453 213 K N 4.680 125.274 120.400 0.323 0.000 2.292 213 K HA 0.352 4.664 4.320 -0.014 0.000 0.270 213 K C -0.170 176.584 176.600 0.258 0.000 1.062 213 K CA -0.535 55.926 56.287 0.290 0.000 0.916 213 K CB 0.554 33.267 32.500 0.354 0.000 1.166 213 K HN 0.561 nan 8.250 nan 0.000 0.458 214 K N 6.623 127.171 120.400 0.246 0.000 2.257 214 K HA 0.210 4.521 4.320 -0.014 0.000 0.270 214 K C -0.279 176.384 176.600 0.104 0.000 1.098 214 K CA -0.415 55.971 56.287 0.166 0.000 0.943 214 K CB 0.319 32.870 32.500 0.086 0.000 1.316 214 K HN 0.546 nan 8.250 nan 0.000 0.447 232 Q N 1.721 121.522 119.800 0.003 0.000 2.119 232 Q HA -0.046 4.286 4.340 -0.014 0.000 0.201 232 Q C 1.723 177.709 176.000 -0.023 0.000 0.972 232 Q CA 1.675 57.474 55.803 -0.006 0.000 0.847 232 Q CB 0.133 28.871 28.738 -0.001 0.000 0.903 232 Q HN 0.260 nan 8.270 nan 0.000 0.433 233 E N -0.081 120.114 120.200 -0.009 0.000 2.051 233 E HA -0.182 4.160 4.350 -0.014 0.000 0.192 233 E C 1.991 178.526 176.600 -0.109 0.000 0.991 233 E CA 1.537 57.944 56.400 0.011 0.000 0.799 233 E CB -0.198 29.564 29.700 0.104 0.000 0.748 233 E HN 0.511 nan 8.360 nan 0.000 0.449 234 I N 1.428 121.912 120.570 -0.143 0.000 2.315 234 I HA -0.266 3.896 4.170 -0.014 0.000 0.248 234 I C 2.492 178.456 176.117 -0.255 0.000 1.117 234 I CA 1.365 62.502 61.300 -0.271 0.000 1.404 234 I CB -0.307 37.529 38.000 -0.274 0.000 1.071 234 I HN 0.075 nan 8.210 nan 0.000 0.419 235 K N 0.402 120.716 120.400 -0.143 0.000 2.284 235 K HA 0.098 4.410 4.320 -0.014 0.000 0.198 235 K C 1.807 178.369 176.600 -0.062 0.000 1.048 235 K CA 0.447 56.688 56.287 -0.077 0.000 0.987 235 K CB -0.261 32.218 32.500 -0.035 0.000 0.800 235 K HN 0.030 nan 8.250 nan 0.000 0.486 236 V N 1.903 121.753 119.914 -0.107 0.000 2.302 236 V HA -0.080 4.032 4.120 -0.014 0.000 0.243 236 V C 2.081 177.983 176.094 -0.321 0.000 1.036 236 V CA 1.580 63.758 62.300 -0.204 0.000 1.020 236 V CB -0.329 31.372 31.823 -0.204 0.000 0.657 236 V HN 0.345 nan 8.190 nan 0.000 0.453 237 M N -0.199 119.193 119.600 -0.347 0.000 2.691 237 M HA 0.102 4.574 4.480 -0.014 0.000 0.227 237 M C 1.764 177.967 176.300 -0.163 0.000 1.120 237 M CA 0.693 55.799 55.300 -0.324 0.000 1.034 237 M CB -0.241 32.168 32.600 -0.318 0.000 1.675 237 M HN 0.375 nan 8.290 nan 0.000 0.514 238 A N 0.960 123.721 122.820 -0.098 0.000 1.861 238 A HA -0.011 4.301 4.320 -0.014 0.000 0.212 238 A C 2.132 179.826 177.584 0.183 0.000 1.199 238 A CA 0.950 53.096 52.037 0.182 0.000 0.613 238 A CB -0.049 19.031 19.000 0.133 0.000 0.846 238 A HN 0.353 nan 8.150 nan 0.000 0.446 239 K N -1.200 119.242 120.400 0.069 0.000 2.365 239 K HA 0.073 4.384 4.320 -0.014 0.000 0.197 239 K C -0.436 176.221 176.600 0.094 0.000 1.042 239 K CA 0.264 56.600 56.287 0.081 0.000 0.987 239 K CB -0.009 32.546 32.500 0.092 0.000 0.779 239 K HN 0.406 nan 8.250 nan 0.000 0.484 240 C N 2.182 121.508 119.300 0.043 0.000 2.250 240 C HA 0.373 4.824 4.460 -0.014 0.000 0.319 240 C C -0.507 174.595 174.990 0.187 0.000 1.124 240 C CA -0.925 58.224 59.018 0.217 0.000 1.527 240 C CB -0.266 27.429 27.740 -0.075 0.000 2.001 240 C HN 0.285 nan 8.230 nan 0.000 0.435 241 Q N 2.297 122.219 119.800 0.203 0.000 2.330 241 Q HA 0.606 4.938 4.340 -0.014 0.000 0.269 241 Q C -0.390 175.412 176.000 -0.330 0.000 1.022 241 Q CA -0.050 55.744 55.803 -0.014 0.000 0.796 241 Q CB 1.399 30.166 28.738 0.048 0.000 1.271 241 Q HN 0.865 nan 8.270 nan 0.000 0.450 242 H N 0.626 119.402 119.070 -0.491 0.000 3.037 242 H HA 0.072 4.619 4.556 -0.014 0.000 0.336 242 H C -0.009 175.133 175.328 -0.311 0.000 1.323 242 H CA -0.287 55.362 56.048 -0.664 0.000 1.159 242 H CB 1.878 30.853 29.762 -1.312 0.000 1.882 242 H HN 0.686 nan 8.280 nan 0.000 0.535 243 E N 2.120 121.774 120.200 -0.911 0.000 2.267 243 E HA -0.141 4.201 4.350 -0.014 0.000 0.197 243 E C -0.160 176.262 176.600 -0.297 0.000 0.998 243 E CA 1.940 58.019 56.400 -0.535 0.000 0.830 243 E CB -0.008 29.362 29.700 -0.550 0.000 0.751 243 E HN 0.571 nan 8.360 nan 0.000 0.491 244 N N -0.664 117.928 118.700 -0.181 0.000 2.282 244 N HA 0.275 5.006 4.740 -0.014 0.000 0.240 244 N C -1.136 174.441 175.510 0.111 0.000 1.182 244 N CA -0.187 52.886 53.050 0.040 0.000 0.874 244 N CB 0.746 39.304 38.487 0.120 0.000 1.126 244 N HN 0.035 nan 8.380 nan 0.000 0.516 245 L N 0.728 122.010 121.223 0.099 0.000 2.354 245 L HA 0.540 4.871 4.340 -0.014 0.000 0.269 245 L C 0.123 177.063 176.870 0.118 0.000 1.005 245 L CA -1.510 53.431 54.840 0.168 0.000 0.819 245 L CB 1.866 44.040 42.059 0.192 0.000 1.311 245 L HN -0.106 nan 8.230 nan 0.000 0.423 246 V N -0.564 119.447 119.914 0.163 0.000 2.572 246 V HA 0.185 4.297 4.120 -0.014 0.000 0.291 246 V C 0.243 176.454 176.094 0.195 0.000 1.039 246 V CA -0.324 62.056 62.300 0.132 0.000 1.055 246 V CB 0.987 32.851 31.823 0.067 0.000 0.969 246 V HN 0.864 nan 8.190 nan 0.000 0.482 247 E N 3.603 123.903 120.200 0.166 0.000 2.344 247 E HA 0.250 4.592 4.350 -0.014 0.000 0.270 247 E C -0.760 176.004 176.600 0.275 0.000 1.021 247 E CA -0.621 55.888 56.400 0.181 0.000 0.887 247 E CB 1.384 31.160 29.700 0.127 0.000 0.997 247 E HN 0.819 nan 8.360 nan 0.000 0.429 248 L N 5.733 127.108 121.223 0.253 0.000 2.276 248 L HA 0.165 4.497 4.340 -0.014 0.000 0.286 248 L C 0.325 177.330 176.870 0.226 0.000 1.061 248 L CA 0.155 55.079 54.840 0.140 0.000 0.807 248 L CB 0.781 42.816 42.059 -0.039 0.000 1.177 248 L HN 0.721 nan 8.230 nan 0.000 0.429 249 L N 4.418 125.738 121.223 0.161 0.000 2.168 249 L HA 0.447 4.779 4.340 -0.014 0.000 0.203 249 L C 1.076 178.235 176.870 0.481 0.000 1.078 249 L CA 0.644 55.664 54.840 0.300 0.000 0.780 249 L CB -0.335 41.840 42.059 0.193 0.000 0.939 249 L HN 0.833 nan 8.230 nan 0.000 0.451 250 G N -1.143 107.893 108.800 0.393 0.000 2.430 250 G HA2 0.386 4.338 3.960 -0.014 0.000 0.300 250 G HA3 0.386 4.338 3.960 -0.014 0.000 0.300 250 G C -1.691 173.410 174.900 0.335 0.000 1.330 250 G CA -0.446 44.926 45.100 0.453 0.000 0.813 250 G HN -0.022 nan 8.290 nan 0.000 0.487 251 F N -1.596 118.511 119.950 0.263 0.000 2.782 251 F HA 0.927 5.446 4.527 -0.014 0.000 0.366 251 F C -0.045 175.895 175.800 0.234 0.000 1.171 251 F CA -1.323 56.774 58.000 0.162 0.000 1.064 251 F CB 1.874 40.917 39.000 0.071 0.000 1.449 251 F HN 0.780 nan 8.300 nan 0.000 0.520 252 S N -0.630 115.329 115.700 0.430 0.000 2.626 252 S HA 0.433 4.895 4.470 -0.014 0.000 0.275 252 S C -0.401 174.397 174.600 0.331 0.000 1.175 252 S CA 0.055 58.440 58.200 0.308 0.000 0.982 252 S CB 1.032 64.403 63.200 0.284 0.000 1.093 252 S HN 1.239 nan 8.310 nan 0.000 0.472 253 S N 2.577 118.460 115.700 0.303 0.000 2.593 253 S HA 0.094 4.556 4.470 -0.014 0.000 0.235 253 S C 0.960 175.620 174.600 0.100 0.000 1.059 253 S CA 0.692 59.005 58.200 0.189 0.000 0.953 253 S CB -0.348 62.975 63.200 0.204 0.000 0.897 253 S HN 0.762 nan 8.310 nan 0.000 0.507 254 D N 2.149 122.622 120.400 0.121 0.000 2.403 254 D HA 0.190 4.822 4.640 -0.014 0.000 0.227 254 D C 0.941 177.256 176.300 0.026 0.000 0.995 254 D CA 0.623 54.676 54.000 0.088 0.000 0.928 254 D CB -0.572 40.301 40.800 0.122 0.000 0.887 254 D HN 0.518 nan 8.370 nan 0.000 0.529 255 G N 0.092 108.853 108.800 -0.065 0.000 2.477 255 G HA2 0.331 4.283 3.960 -0.014 0.000 0.304 255 G HA3 0.331 4.283 3.960 -0.014 0.000 0.304 255 G C 0.297 174.891 174.900 -0.509 0.000 1.175 255 G CA -0.272 44.543 45.100 -0.475 0.000 0.907 255 G HN 0.144 nan 8.290 nan 0.000 0.509 256 D N -0.469 119.480 120.400 -0.752 0.000 2.144 256 D HA -0.043 4.588 4.640 -0.014 0.000 0.200 256 D C 0.005 176.065 176.300 -0.401 0.000 0.978 256 D CA 0.771 54.503 54.000 -0.447 0.000 0.833 256 D CB 0.078 40.672 40.800 -0.344 0.000 0.961 256 D HN 0.192 nan 8.370 nan 0.000 0.470 257 D N -0.178 119.860 120.400 -0.604 0.000 2.217 257 D HA 0.387 5.019 4.640 -0.014 0.000 0.248 257 D C -0.289 175.913 176.300 -0.164 0.000 1.008 257 D CA -0.505 53.321 54.000 -0.290 0.000 0.914 257 D CB 1.646 42.340 40.800 -0.176 0.000 1.182 257 D HN 0.091 nan 8.370 nan 0.000 0.451 258 L N 1.297 122.504 121.223 -0.027 0.000 2.272 258 L HA 0.438 4.769 4.340 -0.014 0.000 0.289 258 L C -0.526 176.426 176.870 0.137 0.000 1.032 258 L CA -0.642 54.236 54.840 0.064 0.000 0.810 258 L CB 1.088 43.179 42.059 0.053 0.000 1.205 258 L HN 0.253 nan 8.230 nan 0.000 0.422 259 C N 4.099 123.521 119.300 0.204 0.000 2.493 259 C HA 0.710 5.161 4.460 -0.014 0.000 0.326 259 C C 0.053 175.164 174.990 0.202 0.000 1.200 259 C CA -0.862 58.290 59.018 0.223 0.000 1.739 259 C CB 1.524 29.431 27.740 0.279 0.000 2.300 259 C HN 0.620 nan 8.230 nan 0.000 0.500 260 L N 2.004 123.319 121.223 0.152 0.000 2.362 260 L HA 0.782 5.114 4.340 -0.014 0.000 0.271 260 L C -0.811 175.986 176.870 -0.121 0.000 1.002 260 L CA -0.520 54.328 54.840 0.013 0.000 0.818 260 L CB 1.798 43.837 42.059 -0.033 0.000 1.298 260 L HN 0.389 nan 8.230 nan 0.000 0.420 261 V N 2.280 122.027 119.914 -0.279 0.000 2.444 261 V HA 0.460 4.571 4.120 -0.014 0.000 0.294 261 V C -0.967 174.898 176.094 -0.382 0.000 1.022 261 V CA -0.668 61.476 62.300 -0.260 0.000 0.850 261 V CB 1.232 32.866 31.823 -0.315 0.000 0.992 261 V HN 0.448 nan 8.190 nan 0.000 0.426 262 Y N 2.064 122.407 120.300 0.070 0.000 2.587 262 Y HA 0.634 5.176 4.550 -0.014 0.000 0.337 262 Y C 0.376 176.321 175.900 0.075 0.000 1.065 262 Y CA -1.359 56.794 58.100 0.087 0.000 1.126 262 Y CB 1.300 39.815 38.460 0.092 0.000 1.279 262 Y HN 0.361 nan 8.280 nan 0.000 0.489 263 V N 1.538 121.605 119.914 0.254 0.000 2.673 263 V HA -0.180 3.931 4.120 -0.014 0.000 0.303 263 V C -0.261 175.953 176.094 0.201 0.000 1.046 263 V CA -0.280 62.126 62.300 0.177 0.000 1.126 263 V CB -0.436 31.460 31.823 0.121 0.000 0.934 263 V HN 0.683 nan 8.190 nan 0.000 0.487 264 Y N 5.564 125.899 120.300 0.059 0.000 2.526 264 Y HA 0.224 4.766 4.550 -0.014 0.000 0.330 264 Y C 0.464 176.371 175.900 0.012 0.000 1.156 264 Y CA -0.340 57.785 58.100 0.041 0.000 1.419 264 Y CB 0.569 39.053 38.460 0.041 0.000 1.250 264 Y HN 0.499 nan 8.280 nan 0.000 0.540 265 M N 9.904 129.191 119.600 -0.523 0.000 2.080 265 M HA 0.179 4.651 4.480 -0.014 0.000 0.350 265 M C -1.753 174.045 176.300 -0.837 0.000 1.143 265 M CA -2.300 52.699 55.300 -0.501 0.000 1.064 265 M CB 0.873 33.297 32.600 -0.293 0.000 1.429 265 M HN 0.541 nan 8.290 nan 0.000 0.418 266 P HA -0.140 nan 4.420 nan 0.000 0.218 266 P C 0.535 177.614 177.300 -0.369 0.000 1.146 266 P CA 1.415 64.203 63.100 -0.520 0.000 0.813 266 P CB 0.265 31.858 31.700 -0.178 0.000 0.778 267 N N -0.832 117.629 118.700 -0.398 0.000 2.235 267 N HA 0.123 4.855 4.740 -0.014 0.000 0.209 267 N C 1.280 176.668 175.510 -0.204 0.000 1.122 267 N CA 0.826 53.672 53.050 -0.339 0.000 0.845 267 N CB 0.669 38.754 38.487 -0.671 0.000 1.004 267 N HN 0.131 nan 8.380 nan 0.000 0.499 268 G N 1.182 109.849 108.800 -0.223 0.000 2.564 268 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.273 268 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.273 268 G C -0.089 174.747 174.900 -0.107 0.000 1.242 268 G CA 0.265 45.281 45.100 -0.141 0.000 0.951 268 G HN 0.502 nan 8.290 nan 0.000 0.564 269 S N -1.009 114.655 115.700 -0.060 0.000 2.664 269 S HA 0.647 5.109 4.470 -0.014 0.000 0.304 269 S C 1.181 175.776 174.600 -0.010 0.000 1.099 269 S CA 0.263 58.434 58.200 -0.048 0.000 1.003 269 S CB 1.963 65.131 63.200 -0.053 0.000 1.092 269 S HN 1.822 nan 8.310 nan 0.000 0.525 270 L N 1.266 122.485 121.223 -0.007 0.000 2.079 270 L HA 0.040 4.371 4.340 -0.014 0.000 0.210 270 L C 2.111 178.997 176.870 0.026 0.000 1.081 270 L CA 1.719 56.571 54.840 0.018 0.000 0.752 270 L CB -1.086 40.978 42.059 0.009 0.000 0.896 270 L HN 0.875 nan 8.230 nan 0.000 0.433 271 L N -0.578 120.655 121.223 0.017 0.000 2.012 271 L HA -0.225 4.107 4.340 -0.014 0.000 0.210 271 L C 2.000 178.890 176.870 0.034 0.000 1.073 271 L CA 2.058 56.917 54.840 0.033 0.000 0.748 271 L CB -0.787 41.291 42.059 0.032 0.000 0.891 271 L HN 0.301 nan 8.230 nan 0.000 0.431 272 D N -0.892 119.524 120.400 0.026 0.000 2.178 272 D HA -0.100 4.532 4.640 -0.014 0.000 0.202 272 D C 2.237 178.563 176.300 0.043 0.000 0.974 272 D CA 0.727 54.745 54.000 0.030 0.000 0.841 272 D CB -0.093 40.718 40.800 0.020 0.000 0.953 272 D HN 0.301 nan 8.370 nan 0.000 0.478 273 R N 0.219 120.752 120.500 0.054 0.000 2.119 273 R HA 0.105 4.437 4.340 -0.014 0.000 0.222 273 R C 2.420 178.755 176.300 0.058 0.000 1.088 273 R CA 0.111 56.257 56.100 0.077 0.000 0.984 273 R CB -0.573 29.805 30.300 0.130 0.000 0.884 273 R HN 0.293 nan 8.270 nan 0.000 0.447 274 L N 1.153 122.405 121.223 0.048 0.000 2.217 274 L HA -0.084 4.247 4.340 -0.014 0.000 0.211 274 L C 2.089 178.984 176.870 0.041 0.000 1.107 274 L CA 1.394 56.260 54.840 0.043 0.000 0.783 274 L CB -0.303 41.781 42.059 0.042 0.000 0.919 274 L HN 0.198 nan 8.230 nan 0.000 0.442 275 S N -2.574 113.150 115.700 0.041 0.000 2.548 275 S HA -0.030 4.432 4.470 -0.014 0.000 0.215 275 S C 1.062 175.685 174.600 0.037 0.000 0.976 275 S CA 0.022 58.245 58.200 0.038 0.000 0.908 275 S CB -0.365 62.858 63.200 0.037 0.000 0.781 275 S HN 0.432 nan 8.310 nan 0.000 0.519 276 C N 1.038 120.363 119.300 0.041 0.000 4.350 276 C HA -0.131 4.320 4.460 -0.014 0.000 0.302 276 C C 0.354 175.368 174.990 0.041 0.000 1.390 276 C CA -0.365 58.678 59.018 0.042 0.000 2.016 276 C CB -3.066 24.695 27.740 0.036 0.000 1.271 276 C HN 0.788 nan 8.230 nan 0.000 0.760 277 L N 1.863 123.111 121.223 0.041 0.000 2.540 277 L HA 0.250 4.582 4.340 -0.014 0.000 0.276 277 L C 1.065 177.958 176.870 0.039 0.000 1.212 277 L CA 1.746 56.608 54.840 0.037 0.000 0.893 277 L CB 0.203 42.283 42.059 0.034 0.000 1.138 277 L HN 0.495 nan 8.230 nan 0.000 0.491 278 D N 3.314 123.735 120.400 0.035 0.000 3.090 278 D HA -0.193 4.438 4.640 -0.014 0.000 0.215 278 D C 0.952 177.274 176.300 0.036 0.000 1.140 278 D CA 1.252 55.273 54.000 0.035 0.000 0.937 278 D CB -1.474 39.349 40.800 0.038 0.000 1.108 278 D HN 1.205 nan 8.370 nan 0.000 0.420 279 G N -0.377 108.444 108.800 0.036 0.000 2.143 279 G HA2 -0.286 3.665 3.960 -0.014 0.000 0.248 279 G HA3 -0.286 3.665 3.960 -0.014 0.000 0.248 279 G C 0.479 175.404 174.900 0.041 0.000 0.991 279 G CA 1.168 46.288 45.100 0.035 0.000 0.689 279 G HN 1.048 nan 8.290 nan 0.000 0.522 280 T N -0.058 114.526 114.554 0.051 0.000 2.932 280 T HA 0.524 4.866 4.350 -0.014 0.000 0.312 280 T C -1.588 173.144 174.700 0.054 0.000 1.071 280 T CA -0.549 61.590 62.100 0.065 0.000 1.128 280 T CB 1.751 70.673 68.868 0.089 0.000 0.984 280 T HN 0.270 nan 8.240 nan 0.000 0.549 281 P HA 0.359 nan 4.420 nan 0.000 0.279 281 P C -2.618 174.691 177.300 0.014 0.000 1.239 281 P CA -1.733 61.384 63.100 0.028 0.000 0.789 281 P CB -0.556 31.156 31.700 0.021 0.000 0.933 282 P HA 0.070 nan 4.420 nan 0.000 0.266 282 P C -0.146 177.140 177.300 -0.022 0.000 1.193 282 P CA 0.340 63.445 63.100 0.007 0.000 0.770 282 P CB 0.290 31.999 31.700 0.016 0.000 0.836 283 L N 1.735 122.940 121.223 -0.029 0.000 2.349 283 L HA 0.180 4.512 4.340 -0.014 0.000 0.275 283 L C 1.065 177.922 176.870 -0.021 0.000 1.115 283 L CA -0.335 54.454 54.840 -0.084 0.000 0.820 283 L CB 0.520 42.527 42.059 -0.087 0.000 1.135 283 L HN 0.475 nan 8.230 nan 0.000 0.445 284 S N 2.022 117.700 115.700 -0.036 0.000 2.585 284 S HA -0.013 4.448 4.470 -0.014 0.000 0.273 284 S C 0.944 175.613 174.600 0.115 0.000 1.339 284 S CA -0.686 57.550 58.200 0.059 0.000 1.028 284 S CB 0.756 63.992 63.200 0.060 0.000 0.906 284 S HN 0.858 nan 8.310 nan 0.000 0.528 285 W N 2.283 123.583 121.300 -0.001 0.000 2.318 285 W HA -0.325 4.330 4.660 -0.008 0.000 0.313 285 W C 2.047 178.577 176.519 0.019 0.000 1.221 285 W CA 2.251 59.601 57.345 0.007 0.000 1.266 285 W CB -0.776 28.696 29.460 0.021 0.000 1.150 285 W HN 1.108 nan 8.180 nan 0.000 0.496 286 H N 0.331 119.373 119.070 -0.046 0.000 2.289 286 H HA -0.287 4.260 4.556 -0.014 0.000 0.294 286 H C 2.393 177.595 175.328 -0.211 0.000 1.095 286 H CA 3.622 59.577 56.048 -0.155 0.000 1.256 286 H CB -0.846 28.890 29.762 -0.044 0.000 1.359 286 H HN 0.129 nan 8.280 nan 0.000 0.487 287 M N -0.251 119.184 119.600 -0.275 0.000 2.108 287 M HA -0.181 4.291 4.480 -0.014 0.000 0.261 287 M C 2.494 178.604 176.300 -0.317 0.000 1.066 287 M CA 1.928 57.033 55.300 -0.324 0.000 1.107 287 M CB -0.190 32.235 32.600 -0.292 0.000 1.356 287 M HN 0.249 nan 8.290 nan 0.000 0.406 288 R N -0.455 119.854 120.500 -0.318 0.000 2.092 288 R HA -0.073 4.258 4.340 -0.014 0.000 0.231 288 R C 2.361 178.391 176.300 -0.451 0.000 1.119 288 R CA 1.419 57.325 56.100 -0.322 0.000 0.970 288 R CB -0.718 29.429 30.300 -0.255 0.000 0.864 288 R HN 0.438 nan 8.270 nan 0.000 0.440 289 C N 1.003 119.894 119.300 -0.681 0.000 2.429 289 C HA -0.091 4.361 4.460 -0.014 0.000 0.277 289 C C 2.630 177.416 174.990 -0.341 0.000 1.262 289 C CA 0.619 59.285 59.018 -0.587 0.000 1.733 289 C CB -0.632 26.717 27.740 -0.651 0.000 2.010 289 C HN 0.495 nan 8.230 nan 0.000 0.483 290 K N 0.730 120.919 120.400 -0.350 0.000 2.097 290 K HA -0.136 4.175 4.320 -0.014 0.000 0.206 290 K C 1.776 178.294 176.600 -0.137 0.000 1.049 290 K CA 1.572 57.721 56.287 -0.230 0.000 0.933 290 K CB -0.244 32.101 32.500 -0.258 0.000 0.717 290 K HN 0.479 nan 8.250 nan 0.000 0.442 291 I N 0.938 121.424 120.570 -0.140 0.000 2.286 291 I HA -0.201 3.960 4.170 -0.014 0.000 0.245 291 I C 2.515 178.622 176.117 -0.015 0.000 1.104 291 I CA 0.992 62.257 61.300 -0.058 0.000 1.397 291 I CB -0.272 37.700 38.000 -0.046 0.000 1.072 291 I HN 0.246 nan 8.210 nan 0.000 0.417 292 A N 0.315 123.107 122.820 -0.046 0.000 1.877 292 A HA -0.269 4.042 4.320 -0.014 0.000 0.216 292 A C 2.248 179.921 177.584 0.149 0.000 1.186 292 A CA 1.658 53.728 52.037 0.056 0.000 0.620 292 A CB -0.694 18.268 19.000 -0.063 0.000 0.822 292 A HN 0.439 nan 8.150 nan 0.000 0.443 293 Q N -0.814 119.004 119.800 0.030 0.000 2.061 293 Q HA -0.126 4.205 4.340 -0.014 0.000 0.204 293 Q C 2.212 178.220 176.000 0.014 0.000 0.984 293 Q CA 1.398 57.215 55.803 0.023 0.000 0.846 293 Q CB -0.513 28.212 28.738 -0.022 0.000 0.902 293 Q HN 0.685 nan 8.270 nan 0.000 0.421 294 G N 0.464 109.266 108.800 0.002 0.000 2.422 294 G HA2 -0.208 3.744 3.960 -0.014 0.000 0.218 294 G HA3 -0.208 3.744 3.960 -0.014 0.000 0.218 294 G C 1.450 176.352 174.900 0.003 0.000 1.146 294 G CA 0.799 45.900 45.100 0.002 0.000 0.769 294 G HN 0.420 nan 8.290 nan 0.000 0.547 295 A N 0.901 123.733 122.820 0.020 0.000 1.968 295 A HA 0.421 4.733 4.320 -0.014 0.000 0.217 295 A C 2.741 180.181 177.584 -0.240 0.000 1.169 295 A CA 1.852 53.877 52.037 -0.020 0.000 0.638 295 A CB -0.522 18.567 19.000 0.147 0.000 0.812 295 A HN 0.643 nan 8.150 nan 0.000 0.446 296 A N 0.645 123.310 122.820 -0.258 0.000 1.898 296 A HA -0.168 4.144 4.320 -0.014 0.000 0.216 296 A C 1.903 179.332 177.584 -0.257 0.000 1.181 296 A CA 1.673 53.437 52.037 -0.456 0.000 0.620 296 A CB -0.595 18.283 19.000 -0.204 0.000 0.819 296 A HN 0.520 nan 8.150 nan 0.000 0.442 297 N N 0.471 119.110 118.700 -0.102 0.000 2.069 297 N HA -0.137 4.595 4.740 -0.014 0.000 0.191 297 N C 1.852 177.344 175.510 -0.030 0.000 1.031 297 N CA 1.617 54.657 53.050 -0.016 0.000 0.852 297 N CB -1.020 37.522 38.487 0.093 0.000 1.018 297 N HN 0.470 nan 8.380 nan 0.000 0.423 298 G N 1.501 110.299 108.800 -0.003 0.000 2.446 298 G HA2 -0.201 3.751 3.960 -0.014 0.000 0.217 298 G HA3 -0.201 3.751 3.960 -0.014 0.000 0.217 298 G C 1.627 176.481 174.900 -0.077 0.000 1.168 298 G CA 0.642 45.752 45.100 0.016 0.000 0.771 298 G HN 0.310 nan 8.290 nan 0.000 0.551 299 I N 0.925 121.358 120.570 -0.229 0.000 2.361 299 I HA -0.173 3.989 4.170 -0.014 0.000 0.251 299 I C 2.533 178.394 176.117 -0.427 0.000 1.133 299 I CA 1.273 62.343 61.300 -0.383 0.000 1.413 299 I CB -0.241 37.409 38.000 -0.583 0.000 1.073 299 I HN 0.206 nan 8.210 nan 0.000 0.424 300 N N 1.224 119.754 118.700 -0.285 0.000 2.188 300 N HA -0.253 4.478 4.740 -0.014 0.000 0.184 300 N C 1.846 177.273 175.510 -0.139 0.000 1.018 300 N CA 1.230 54.162 53.050 -0.196 0.000 0.858 300 N CB -0.306 38.107 38.487 -0.123 0.000 0.989 300 N HN 0.261 nan 8.380 nan 0.000 0.426 301 F N 0.670 120.428 119.950 -0.321 0.000 2.216 301 F HA 0.012 4.531 4.527 -0.014 0.000 0.300 301 F C 1.643 177.346 175.800 -0.163 0.000 1.085 301 F CA 1.078 58.869 58.000 -0.348 0.000 1.326 301 F CB -0.059 38.497 39.000 -0.741 0.000 1.027 301 F HN 0.085 nan 8.300 nan 0.000 0.497 302 L N -1.104 120.056 121.223 -0.104 0.000 2.131 302 L HA -0.163 4.168 4.340 -0.014 0.000 0.206 302 L C 2.413 179.338 176.870 0.092 0.000 1.087 302 L CA 1.218 56.055 54.840 -0.006 0.000 0.767 302 L CB -0.821 41.346 42.059 0.180 0.000 0.917 302 L HN 0.189 nan 8.230 nan 0.000 0.441 303 H N -0.874 118.126 119.070 -0.116 0.000 2.372 303 H HA -0.112 4.436 4.556 -0.014 0.000 0.301 303 H C 1.996 177.161 175.328 -0.272 0.000 1.065 303 H CA 0.732 56.700 56.048 -0.132 0.000 1.364 303 H CB 0.416 30.123 29.762 -0.091 0.000 1.406 303 H HN 0.319 nan 8.280 nan 0.000 0.521 304 E N 0.931 121.030 120.200 -0.170 0.000 2.097 304 E HA -0.141 4.201 4.350 -0.014 0.000 0.196 304 E C 0.911 177.190 176.600 -0.535 0.000 1.000 304 E CA 0.878 57.095 56.400 -0.305 0.000 0.804 304 E CB 0.150 29.707 29.700 -0.238 0.000 0.740 304 E HN 0.398 nan 8.360 nan 0.000 0.454 305 N N 0.280 118.705 118.700 -0.458 0.000 2.389 305 N HA -0.017 4.714 4.740 -0.014 0.000 0.237 305 N C -0.861 174.570 175.510 -0.132 0.000 1.148 305 N CA 0.183 53.036 53.050 -0.329 0.000 0.854 305 N CB 0.402 38.670 38.487 -0.364 0.000 1.115 305 N HN 0.264 nan 8.380 nan 0.000 0.492 306 H N -1.110 117.911 119.070 -0.081 0.000 2.862 306 H HA -0.159 4.388 4.556 -0.014 0.000 0.290 306 H C -0.503 174.653 175.328 -0.287 0.000 1.211 306 H CA 0.871 56.818 56.048 -0.167 0.000 1.140 306 H CB -2.108 27.538 29.762 -0.193 0.000 1.341 306 H HN 0.544 nan 8.280 nan 0.000 0.392 307 H N -0.685 118.386 119.070 0.000 0.000 2.670 307 H HA 0.714 5.261 4.556 -0.014 0.000 0.361 307 H C 0.502 175.878 175.328 0.079 0.000 1.169 307 H CA -0.566 55.505 56.048 0.037 0.000 1.198 307 H CB 1.645 31.431 29.762 0.040 0.000 1.700 307 H HN 0.098 nan 8.280 nan 0.000 0.542 308 I N 1.336 122.029 120.570 0.205 0.000 2.533 308 I HA 0.081 4.243 4.170 -0.014 0.000 0.290 308 I C 0.786 177.030 176.117 0.213 0.000 1.056 308 I CA -0.486 60.916 61.300 0.170 0.000 1.057 308 I CB 1.925 39.952 38.000 0.044 0.000 1.240 308 I HN 0.733 nan 8.210 nan 0.000 0.423 309 H N 6.582 125.758 119.070 0.177 0.000 2.317 309 H HA 0.072 4.620 4.556 -0.014 0.000 0.304 309 H C 0.820 176.164 175.328 0.027 0.000 1.067 309 H CA 1.817 57.922 56.048 0.096 0.000 1.352 309 H CB 0.502 30.280 29.762 0.027 0.000 1.398 309 H HN 0.592 nan 8.280 nan 0.000 0.510 310 R N -0.518 120.097 120.500 0.192 0.000 3.922 310 R HA -0.177 4.155 4.340 -0.014 0.000 0.447 310 R C -0.555 175.825 176.300 0.134 0.000 1.035 310 R CA 1.151 57.320 56.100 0.115 0.000 1.289 310 R CB -1.631 28.690 30.300 0.034 0.000 1.906 310 R HN 0.313 nan 8.270 nan 0.000 0.540 311 D N 0.248 120.849 120.400 0.334 0.000 3.078 311 D HA 0.206 4.837 4.640 -0.014 0.000 0.363 311 D C -0.433 175.872 176.300 0.009 0.000 1.391 311 D CA -0.294 53.806 54.000 0.166 0.000 0.754 311 D CB 0.342 41.176 40.800 0.057 0.000 1.238 311 D HN 0.037 nan 8.370 nan 0.000 0.500 312 I N 2.469 122.986 120.570 -0.089 0.000 2.517 312 I HA 0.159 4.321 4.170 -0.014 0.000 0.285 312 I C 0.711 176.628 176.117 -0.333 0.000 1.106 312 I CA 0.535 61.662 61.300 -0.288 0.000 1.402 312 I CB -0.119 37.810 38.000 -0.119 0.000 1.399 312 I HN 0.237 nan 8.210 nan 0.000 0.535 313 K N 2.533 122.664 120.400 -0.447 0.000 2.711 313 K HA 0.270 4.581 4.320 -0.014 0.000 0.294 313 K C 0.194 176.570 176.600 -0.374 0.000 1.037 313 K CA -0.558 55.266 56.287 -0.772 0.000 0.858 313 K CB 0.704 32.374 32.500 -1.383 0.000 1.521 313 K HN 0.286 nan 8.250 nan 0.000 0.386 314 S N -0.354 115.209 115.700 -0.228 0.000 2.447 314 S HA -0.090 4.372 4.470 -0.014 0.000 0.233 314 S C 1.844 176.394 174.600 -0.083 0.000 1.006 314 S CA 0.787 58.946 58.200 -0.068 0.000 0.957 314 S CB -0.359 62.864 63.200 0.038 0.000 0.773 314 S HN 0.646 nan 8.310 nan 0.000 0.507 315 A N 2.016 124.765 122.820 -0.119 0.000 2.119 315 A HA 0.147 4.459 4.320 -0.014 0.000 0.216 315 A C 1.645 179.151 177.584 -0.130 0.000 1.152 315 A CA 0.795 52.774 52.037 -0.097 0.000 0.708 315 A CB -0.337 18.614 19.000 -0.082 0.000 0.805 315 A HN 0.486 nan 8.150 nan 0.000 0.460 316 N N -0.458 118.134 118.700 -0.180 0.000 2.238 316 N HA 0.278 5.010 4.740 -0.014 0.000 0.222 316 N C -0.675 174.714 175.510 -0.200 0.000 1.133 316 N CA 0.200 53.125 53.050 -0.208 0.000 0.854 316 N CB 0.421 38.755 38.487 -0.255 0.000 1.041 316 N HN 0.403 nan 8.380 nan 0.000 0.510 317 I N 1.538 122.023 120.570 -0.142 0.000 2.390 317 I HA 0.264 4.425 4.170 -0.014 0.000 0.283 317 I C -0.257 175.813 176.117 -0.078 0.000 1.016 317 I CA -0.423 60.818 61.300 -0.098 0.000 1.151 317 I CB 1.361 39.328 38.000 -0.054 0.000 1.293 317 I HN -0.274 nan 8.210 nan 0.000 0.458 318 L N 6.423 127.595 121.223 -0.084 0.000 2.416 318 L HA 0.601 4.932 4.340 -0.014 0.000 0.262 318 L C -0.543 176.277 176.870 -0.083 0.000 1.093 318 L CA -0.948 53.835 54.840 -0.095 0.000 0.801 318 L CB 1.451 43.439 42.059 -0.119 0.000 1.191 318 L HN 0.429 nan 8.230 nan 0.000 0.459 319 L N 1.249 122.399 121.223 -0.121 0.000 2.404 319 L HA 0.284 4.616 4.340 -0.014 0.000 0.272 319 L C -0.528 176.192 176.870 -0.251 0.000 0.980 319 L CA -0.822 53.936 54.840 -0.138 0.000 0.836 319 L CB 1.748 43.756 42.059 -0.085 0.000 1.238 319 L HN 0.621 nan 8.230 nan 0.000 0.408 320 D N 1.646 121.919 120.400 -0.212 0.000 2.403 320 D HA -0.040 4.591 4.640 -0.014 0.000 0.278 320 D C 1.054 177.159 176.300 -0.326 0.000 1.230 320 D CA -0.178 53.684 54.000 -0.230 0.000 1.062 320 D CB 0.400 41.122 40.800 -0.131 0.000 1.119 320 D HN 0.667 nan 8.370 nan 0.000 0.557 321 E N -1.212 118.859 120.200 -0.215 0.000 2.333 321 E HA -0.125 4.216 4.350 -0.014 0.000 0.198 321 E C 1.133 177.653 176.600 -0.134 0.000 1.007 321 E CA 1.196 57.489 56.400 -0.179 0.000 0.845 321 E CB -0.295 29.361 29.700 -0.073 0.000 0.766 321 E HN 0.397 nan 8.360 nan 0.000 0.507 322 A N 0.016 122.784 122.820 -0.087 0.000 2.470 322 A HA 0.346 4.658 4.320 -0.014 0.000 0.251 322 A C 0.069 177.763 177.584 0.182 0.000 1.245 322 A CA -0.498 51.571 52.037 0.053 0.000 0.932 322 A CB -0.367 18.654 19.000 0.034 0.000 1.037 322 A HN 0.284 nan 8.150 nan 0.000 0.522 323 F N -0.216 119.712 119.950 -0.038 0.000 3.093 323 F HA -0.197 4.323 4.527 -0.012 0.000 0.287 323 F C 0.561 176.325 175.800 -0.059 0.000 0.882 323 F CA 0.925 58.896 58.000 -0.049 0.000 1.063 323 F CB -2.408 36.565 39.000 -0.045 0.000 1.097 323 F HN 0.141 nan 8.300 nan 0.000 0.604 324 T N 0.791 115.368 114.554 0.039 0.000 2.884 324 T HA 0.560 4.901 4.350 -0.014 0.000 0.298 324 T C 0.607 175.301 174.700 -0.011 0.000 0.998 324 T CA 0.159 62.261 62.100 0.004 0.000 1.124 324 T CB 1.208 70.060 68.868 -0.027 0.000 0.931 324 T HN 0.489 nan 8.240 nan 0.000 0.531 325 A N 3.742 126.559 122.820 -0.005 0.000 2.404 325 A HA 0.460 4.772 4.320 -0.014 0.000 0.273 325 A C 0.222 177.797 177.584 -0.015 0.000 1.144 325 A CA -0.241 51.792 52.037 -0.006 0.000 0.806 325 A CB 0.001 19.005 19.000 0.006 0.000 1.080 325 A HN 0.687 nan 8.150 nan 0.000 0.509 326 K N 2.885 123.271 120.400 -0.024 0.000 2.507 326 K HA 0.471 4.783 4.320 -0.014 0.000 0.253 326 K C -0.715 175.878 176.600 -0.012 0.000 0.969 326 K CA -0.042 56.239 56.287 -0.010 0.000 0.908 326 K CB 1.145 33.631 32.500 -0.024 0.000 1.127 326 K HN 0.702 nan 8.250 nan 0.000 0.437 327 I N 2.736 123.318 120.570 0.021 0.000 2.648 327 I HA 0.027 4.189 4.170 -0.014 0.000 0.284 327 I C 0.634 176.762 176.117 0.018 0.000 1.153 327 I CA 0.360 61.645 61.300 -0.024 0.000 1.426 327 I CB 0.666 38.659 38.000 -0.011 0.000 1.381 327 I HN 0.665 nan 8.210 nan 0.000 0.571 328 S N 3.042 118.630 115.700 -0.186 0.000 2.810 328 S HA 0.563 5.024 4.470 -0.014 0.000 0.315 328 S C -0.955 173.296 174.600 -0.582 0.000 1.138 328 S CA -0.918 57.130 58.200 -0.253 0.000 0.889 328 S CB 1.792 64.858 63.200 -0.224 0.000 1.236 328 S HN 0.651 nan 8.310 nan 0.000 0.548 329 D N -0.324 119.782 120.400 -0.490 0.000 5.070 329 D HA -0.118 4.513 4.640 -0.014 0.000 0.239 329 D C -1.052 174.739 176.300 -0.848 0.000 1.194 329 D CA 0.780 54.502 54.000 -0.462 0.000 1.284 329 D CB -0.859 39.759 40.800 -0.304 0.000 0.729 329 D HN 0.552 nan 8.370 nan 0.000 0.365 330 F N -0.098 119.710 119.950 -0.236 0.000 2.817 330 F HA 0.344 4.862 4.527 -0.014 0.000 0.319 330 F C 2.023 177.623 175.800 -0.334 0.000 1.136 330 F CA -0.154 57.658 58.000 -0.312 0.000 1.177 330 F CB 0.794 39.686 39.000 -0.180 0.000 1.088 330 F HN 0.413 nan 8.300 nan 0.000 0.520 331 G N 0.255 108.827 108.800 -0.379 0.000 2.708 331 G HA2 -0.043 3.908 3.960 -0.014 0.000 0.210 331 G HA3 -0.043 3.908 3.960 -0.014 0.000 0.210 331 G C 1.277 175.829 174.900 -0.580 0.000 1.141 331 G CA 0.723 45.416 45.100 -0.679 0.000 0.788 331 G HN 0.392 nan 8.290 nan 0.000 0.531 332 L N -0.568 120.418 121.223 -0.394 0.000 2.717 332 L HA 0.366 4.698 4.340 -0.014 0.000 0.239 332 L C 1.721 178.514 176.870 -0.129 0.000 1.086 332 L CA -0.189 54.524 54.840 -0.212 0.000 0.897 332 L CB 0.060 42.009 42.059 -0.184 0.000 1.214 332 L HN 0.165 nan 8.230 nan 0.000 0.508 333 A N 1.283 124.011 122.820 -0.152 0.000 2.507 333 A HA 0.279 4.591 4.320 -0.014 0.000 0.235 333 A C -0.012 177.594 177.584 0.036 0.000 1.070 333 A CA 0.429 52.438 52.037 -0.046 0.000 0.768 333 A CB 0.155 19.188 19.000 0.055 0.000 1.011 333 A HN 0.180 nan 8.150 nan 0.000 0.502 334 R N 0.327 120.869 120.500 0.071 0.000 2.561 334 R HA 0.560 4.891 4.340 -0.014 0.000 0.297 334 R C -0.396 175.930 176.300 0.044 0.000 0.969 334 R CA -0.268 55.863 56.100 0.052 0.000 0.879 334 R CB 1.768 32.077 30.300 0.015 0.000 1.178 334 R HN 0.887 nan 8.270 nan 0.000 0.445 335 A N 1.794 124.605 122.820 -0.015 0.000 2.363 335 A HA 0.537 4.848 4.320 -0.014 0.000 0.270 335 A C -0.175 177.318 177.584 -0.151 0.000 1.121 335 A CA -0.177 51.725 52.037 -0.226 0.000 0.800 335 A CB 0.342 19.199 19.000 -0.238 0.000 1.052 335 A HN 0.772 nan 8.150 nan 0.000 0.493 336 S N 1.409 117.008 115.700 -0.168 0.000 2.543 336 S HA 0.630 5.091 4.470 -0.014 0.000 0.271 336 S C -0.891 173.644 174.600 -0.108 0.000 1.148 336 S CA -0.742 57.392 58.200 -0.110 0.000 0.914 336 S CB 1.454 64.608 63.200 -0.075 0.000 1.096 336 S HN 0.885 nan 8.310 nan 0.000 0.471 348 I N 3.409 123.993 120.570 0.022 0.000 2.396 348 I HA 0.233 4.395 4.170 -0.014 0.000 0.289 348 I C 0.647 176.785 176.117 0.036 0.000 1.056 348 I CA -0.573 60.742 61.300 0.024 0.000 1.365 348 I CB 1.086 39.096 38.000 0.017 0.000 1.407 348 I HN 0.257 nan 8.210 nan 0.000 0.509 349 V N 3.252 123.192 119.914 0.043 0.000 2.823 349 V HA 1.108 5.219 4.120 -0.014 0.000 0.312 349 V C -0.033 176.094 176.094 0.055 0.000 1.072 349 V CA -0.193 62.142 62.300 0.058 0.000 0.937 349 V CB 1.305 33.173 31.823 0.076 0.000 1.013 349 V HN 1.038 nan 8.190 nan 0.000 0.430 350 G N 1.907 110.745 108.800 0.063 0.000 2.346 350 G HA2 0.355 4.307 3.960 -0.014 0.000 0.294 350 G HA3 0.355 4.307 3.960 -0.014 0.000 0.294 350 G C -0.695 174.253 174.900 0.080 0.000 1.294 350 G CA -0.230 44.909 45.100 0.066 0.000 0.962 350 G HN 1.175 nan 8.290 nan 0.000 0.508 351 T N 1.312 115.930 114.554 0.108 0.000 2.756 351 T HA 0.515 4.857 4.350 -0.014 0.000 0.290 351 T C 1.657 176.475 174.700 0.195 0.000 0.985 351 T CA 0.378 62.573 62.100 0.159 0.000 0.955 351 T CB 1.359 70.355 68.868 0.214 0.000 0.930 351 T HN 0.693 nan 8.240 nan 0.000 0.451 352 T N 2.935 117.564 114.554 0.124 0.000 2.653 352 T HA -0.222 4.119 4.350 -0.014 0.000 0.268 352 T C 2.360 177.107 174.700 0.079 0.000 1.035 352 T CA 1.639 63.789 62.100 0.082 0.000 1.154 352 T CB -0.364 68.530 68.868 0.044 0.000 0.862 352 T HN 0.741 nan 8.240 nan 0.000 0.441 353 A N -0.112 122.739 122.820 0.051 0.000 2.125 353 A HA -0.019 4.292 4.320 -0.014 0.000 0.219 353 A C 1.665 179.135 177.584 -0.190 0.000 1.156 353 A CA 1.061 53.038 52.037 -0.100 0.000 0.671 353 A CB -0.729 18.142 19.000 -0.215 0.000 0.794 353 A HN 0.696 nan 8.150 nan 0.000 0.459 354 Y N -1.686 118.660 120.300 0.077 0.000 2.444 354 Y HA 0.373 4.914 4.550 -0.014 0.000 0.249 354 Y C 0.910 176.924 175.900 0.191 0.000 1.134 354 Y CA -0.311 57.860 58.100 0.118 0.000 1.261 354 Y CB 0.052 38.559 38.460 0.079 0.000 1.143 354 Y HN 0.116 nan 8.280 nan 0.000 0.523 355 M N 0.769 120.517 119.600 0.247 0.000 2.217 355 M HA 0.368 4.839 4.480 -0.014 0.000 0.354 355 M C 0.545 176.786 176.300 -0.097 0.000 1.225 355 M CA -0.466 54.907 55.300 0.122 0.000 1.137 355 M CB 0.778 33.415 32.600 0.060 0.000 1.576 355 M HN 0.173 nan 8.290 nan 0.000 0.461 356 A N 4.798 127.446 122.820 -0.287 0.000 2.448 356 A HA 0.232 4.544 4.320 -0.014 0.000 0.239 356 A C -1.802 175.520 177.584 -0.437 0.000 1.080 356 A CA -1.116 50.432 52.037 -0.815 0.000 0.779 356 A CB -0.512 18.220 19.000 -0.448 0.000 1.026 356 A HN 0.638 nan 8.150 nan 0.000 0.499 357 P HA -0.216 nan 4.420 nan 0.000 0.215 357 P C 1.423 178.649 177.300 -0.122 0.000 1.157 357 P CA 1.710 64.692 63.100 -0.196 0.000 0.868 357 P CB 0.013 31.624 31.700 -0.148 0.000 0.788 358 E N 0.425 120.557 120.200 -0.114 0.000 2.153 358 E HA -0.177 4.164 4.350 -0.014 0.000 0.194 358 E C 1.876 178.445 176.600 -0.051 0.000 0.988 358 E CA 1.791 58.152 56.400 -0.064 0.000 0.811 358 E CB -1.230 28.441 29.700 -0.047 0.000 0.746 358 E HN 0.150 nan 8.360 nan 0.000 0.466 359 A N 1.728 124.510 122.820 -0.064 0.000 1.898 359 A HA -0.039 4.272 4.320 -0.014 0.000 0.216 359 A C 2.482 180.052 177.584 -0.023 0.000 1.181 359 A CA 1.241 53.259 52.037 -0.032 0.000 0.620 359 A CB -0.728 18.259 19.000 -0.021 0.000 0.819 359 A HN 0.259 nan 8.150 nan 0.000 0.442 360 L N -1.016 120.183 121.223 -0.039 0.000 2.362 360 L HA -0.074 4.258 4.340 -0.014 0.000 0.219 360 L C 2.215 179.073 176.870 -0.019 0.000 1.134 360 L CA 0.800 55.626 54.840 -0.023 0.000 0.807 360 L CB -0.222 41.818 42.059 -0.032 0.000 0.927 360 L HN 0.298 nan 8.230 nan 0.000 0.447 361 R N -0.400 120.085 120.500 -0.025 0.000 2.359 361 R HA 0.210 4.542 4.340 -0.014 0.000 0.231 361 R C 1.207 177.500 176.300 -0.012 0.000 0.913 361 R CA 0.608 56.697 56.100 -0.018 0.000 1.075 361 R CB 0.555 30.843 30.300 -0.022 0.000 1.087 361 R HN 0.384 nan 8.270 nan 0.000 0.515 362 G N 1.015 109.810 108.800 -0.010 0.000 2.213 362 G HA2 -0.255 3.696 3.960 -0.014 0.000 0.226 362 G HA3 -0.255 3.696 3.960 -0.014 0.000 0.226 362 G C 0.022 174.918 174.900 -0.006 0.000 0.992 362 G CA -0.421 44.676 45.100 -0.005 0.000 0.632 362 G HN 0.350 nan 8.290 nan 0.000 0.511 363 E N -0.075 120.118 120.200 -0.011 0.000 2.398 363 E HA 0.464 4.805 4.350 -0.014 0.000 0.263 363 E C -0.119 176.476 176.600 -0.008 0.000 1.046 363 E CA 0.199 56.592 56.400 -0.012 0.000 0.908 363 E CB 0.771 30.461 29.700 -0.017 0.000 0.963 363 E HN 0.369 nan 8.360 nan 0.000 0.431 364 I N 2.252 122.817 120.570 -0.009 0.000 2.439 364 I HA 0.205 4.367 4.170 -0.014 0.000 0.283 364 I C -0.278 175.829 176.117 -0.017 0.000 1.023 364 I CA -0.109 61.186 61.300 -0.007 0.000 1.100 364 I CB 2.040 40.036 38.000 -0.006 0.000 1.238 364 I HN 0.321 nan 8.210 nan 0.000 0.445 365 T N 6.297 120.841 114.554 -0.017 0.000 2.942 365 T HA 0.376 4.717 4.350 -0.014 0.000 0.327 365 T C -2.266 172.403 174.700 -0.050 0.000 1.360 365 T CA -1.350 60.728 62.100 -0.037 0.000 1.055 365 T CB 1.974 70.828 68.868 -0.025 0.000 1.261 365 T HN 0.237 nan 8.240 nan 0.000 0.485 366 P HA -0.053 nan 4.420 nan 0.000 0.221 366 P C 0.922 178.214 177.300 -0.013 0.000 1.145 366 P CA 1.018 63.952 63.100 -0.276 0.000 0.795 366 P CB 0.154 31.487 31.700 -0.612 0.000 0.775 367 K N -0.087 120.319 120.400 0.010 0.000 2.147 367 K HA -0.049 4.263 4.320 -0.014 0.000 0.205 367 K C 2.318 178.995 176.600 0.129 0.000 1.049 367 K CA 1.344 57.677 56.287 0.077 0.000 0.936 367 K CB -0.422 32.106 32.500 0.047 0.000 0.722 367 K HN 0.093 nan 8.250 nan 0.000 0.446 368 S N 1.361 117.120 115.700 0.099 0.000 2.383 368 S HA -0.129 4.333 4.470 -0.014 0.000 0.227 368 S C 1.260 175.979 174.600 0.199 0.000 1.026 368 S CA 1.383 59.656 58.200 0.122 0.000 0.981 368 S CB -0.222 63.018 63.200 0.066 0.000 0.818 368 S HN 0.275 nan 8.310 nan 0.000 0.472 369 D N 1.549 122.072 120.400 0.205 0.000 2.117 369 D HA -0.042 4.589 4.640 -0.014 0.000 0.197 369 D C 1.876 178.316 176.300 0.234 0.000 0.987 369 D CA 0.687 54.827 54.000 0.234 0.000 0.829 369 D CB -0.252 40.754 40.800 0.342 0.000 0.961 369 D HN 0.254 nan 8.370 nan 0.000 0.460 370 I N 0.130 120.848 120.570 0.248 0.000 2.113 370 I HA -0.286 3.876 4.170 -0.014 0.000 0.238 370 I C 2.281 178.554 176.117 0.260 0.000 1.070 370 I CA 1.069 62.509 61.300 0.233 0.000 1.332 370 I CB -1.280 36.836 38.000 0.193 0.000 1.044 370 I HN 0.086 nan 8.210 nan 0.000 0.402 371 Y N 2.174 122.555 120.300 0.135 0.000 2.062 371 Y HA -0.367 4.175 4.550 -0.013 0.000 0.276 371 Y C 2.985 178.963 175.900 0.130 0.000 1.189 371 Y CA 2.609 60.776 58.100 0.112 0.000 1.130 371 Y CB -0.244 38.270 38.460 0.090 0.000 0.959 371 Y HN 0.122 nan 8.280 nan 0.000 0.499 372 S N -0.048 115.881 115.700 0.382 0.000 2.382 372 S HA -0.235 4.226 4.470 -0.014 0.000 0.228 372 S C 1.772 176.522 174.600 0.251 0.000 1.027 372 S CA 1.330 59.727 58.200 0.328 0.000 0.991 372 S CB -0.880 62.488 63.200 0.279 0.000 0.823 372 S HN 0.600 nan 8.310 nan 0.000 0.469 373 F N 2.364 122.344 119.950 0.050 0.000 2.161 373 F HA -0.104 4.415 4.527 -0.013 0.000 0.300 373 F C 2.352 178.139 175.800 -0.021 0.000 1.089 373 F CA 1.031 59.031 58.000 -0.000 0.000 1.282 373 F CB -0.588 38.399 39.000 -0.021 0.000 1.010 373 F HN 0.289 nan 8.300 nan 0.000 0.485 374 G N -0.115 108.635 108.800 -0.084 0.000 2.446 374 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.217 374 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.217 374 G C 1.637 176.391 174.900 -0.242 0.000 1.168 374 G CA 1.261 46.218 45.100 -0.237 0.000 0.771 374 G HN 0.310 nan 8.290 nan 0.000 0.551 375 V N 0.704 120.512 119.914 -0.177 0.000 2.332 375 V HA -0.198 3.913 4.120 -0.014 0.000 0.248 375 V C 3.036 179.099 176.094 -0.052 0.000 1.055 375 V CA 1.568 63.795 62.300 -0.121 0.000 1.038 375 V CB -0.724 31.043 31.823 -0.093 0.000 0.651 375 V HN 0.245 nan 8.190 nan 0.000 0.450 376 V N -0.059 119.859 119.914 0.007 0.000 2.332 376 V HA -0.288 3.823 4.120 -0.014 0.000 0.248 376 V C 2.338 178.312 176.094 -0.200 0.000 1.055 376 V CA 2.113 64.384 62.300 -0.047 0.000 1.038 376 V CB -0.634 31.149 31.823 -0.067 0.000 0.651 376 V HN 0.462 nan 8.190 nan 0.000 0.450 377 L N -0.904 120.099 121.223 -0.366 0.000 2.083 377 L HA -0.163 4.169 4.340 -0.014 0.000 0.209 377 L C 2.381 179.185 176.870 -0.110 0.000 1.083 377 L CA 1.348 56.008 54.840 -0.299 0.000 0.752 377 L CB -0.507 41.325 42.059 -0.379 0.000 0.899 377 L HN 0.307 nan 8.230 nan 0.000 0.433 378 L N -0.608 120.553 121.223 -0.104 0.000 2.093 378 L HA -0.192 4.139 4.340 -0.014 0.000 0.208 378 L C 2.519 179.364 176.870 -0.041 0.000 1.085 378 L CA 1.226 56.035 54.840 -0.052 0.000 0.755 378 L CB -0.558 41.444 42.059 -0.094 0.000 0.904 378 L HN 0.301 nan 8.230 nan 0.000 0.435 379 E N 0.491 120.665 120.200 -0.044 0.000 2.058 379 E HA -0.246 4.095 4.350 -0.014 0.000 0.194 379 E C 2.265 178.876 176.600 0.018 0.000 0.997 379 E CA 1.420 57.815 56.400 -0.009 0.000 0.801 379 E CB -0.150 29.564 29.700 0.025 0.000 0.746 379 E HN 0.490 nan 8.360 nan 0.000 0.450 380 I N 0.726 121.304 120.570 0.013 0.000 2.226 380 I HA -0.265 3.897 4.170 -0.014 0.000 0.245 380 I C 2.321 178.529 176.117 0.153 0.000 1.100 380 I CA 0.989 62.321 61.300 0.053 0.000 1.374 380 I CB -0.159 37.842 38.000 0.002 0.000 1.057 380 I HN 0.101 nan 8.210 nan 0.000 0.413 381 I N 0.358 121.024 120.570 0.159 0.000 2.252 381 I HA -0.248 3.914 4.170 -0.014 0.000 0.245 381 I C 2.576 178.752 176.117 0.100 0.000 1.102 381 I CA 1.975 63.392 61.300 0.194 0.000 1.385 381 I CB -0.390 37.699 38.000 0.149 0.000 1.064 381 I HN 0.378 nan 8.210 nan 0.000 0.414 382 T N -2.830 111.762 114.554 0.062 0.000 3.037 382 T HA 0.233 4.574 4.350 -0.014 0.000 0.251 382 T C 1.660 176.391 174.700 0.052 0.000 1.079 382 T CA 0.488 62.618 62.100 0.051 0.000 1.067 382 T CB 0.449 69.321 68.868 0.006 0.000 0.948 382 T HN 0.465 nan 8.240 nan 0.000 0.496 383 G N 1.571 110.401 108.800 0.050 0.000 2.180 383 G HA2 -0.229 3.722 3.960 -0.014 0.000 0.263 383 G HA3 -0.229 3.722 3.960 -0.014 0.000 0.263 383 G C -0.066 174.853 174.900 0.033 0.000 0.989 383 G CA 0.576 45.703 45.100 0.045 0.000 0.692 383 G HN 0.658 nan 8.290 nan 0.000 0.526 384 L N 1.573 122.807 121.223 0.018 0.000 2.325 384 L HA 0.453 4.785 4.340 -0.014 0.000 0.279 384 L C -1.449 175.416 176.870 -0.009 0.000 1.054 384 L CA -2.385 52.458 54.840 0.006 0.000 0.804 384 L CB 1.295 43.349 42.059 -0.008 0.000 1.200 384 L HN -0.089 nan 8.230 nan 0.000 0.436 385 P HA -0.004 nan 4.420 nan 0.000 0.269 385 P C 0.150 177.408 177.300 -0.071 0.000 1.209 385 P CA -0.173 62.922 63.100 -0.009 0.000 0.776 385 P CB 1.001 32.703 31.700 0.004 0.000 0.876 386 A N 2.910 125.654 122.820 -0.126 0.000 1.940 386 A HA -0.051 4.261 4.320 -0.014 0.000 0.219 386 A C 1.053 178.505 177.584 -0.220 0.000 1.176 386 A CA 1.567 53.421 52.037 -0.306 0.000 0.631 386 A CB -0.476 18.046 19.000 -0.796 0.000 0.814 386 A HN 0.464 nan 8.150 nan 0.000 0.446 387 V N 0.198 120.033 119.914 -0.133 0.000 2.638 387 V HA 0.570 4.682 4.120 -0.014 0.000 0.306 387 V C -2.201 173.856 176.094 -0.061 0.000 1.052 387 V CA -0.758 61.487 62.300 -0.091 0.000 0.885 387 V CB 2.037 33.815 31.823 -0.076 0.000 0.999 387 V HN 0.376 nan 8.190 nan 0.000 0.424 388 D N 3.463 123.827 120.400 -0.061 0.000 2.736 388 D HA 0.327 4.958 4.640 -0.014 0.000 0.243 388 D C 0.713 176.958 176.300 -0.092 0.000 1.304 388 D CA -0.186 53.779 54.000 -0.059 0.000 0.934 388 D CB 2.250 43.038 40.800 -0.021 0.000 1.382 388 D HN 0.721 nan 8.370 nan 0.000 0.571 389 E N 2.238 122.327 120.200 -0.185 0.000 2.072 389 E HA -0.149 4.192 4.350 -0.014 0.000 0.190 389 E C 0.585 177.036 176.600 -0.248 0.000 0.982 389 E CA 0.786 57.027 56.400 -0.265 0.000 0.803 389 E CB -0.101 29.355 29.700 -0.407 0.000 0.755 389 E HN 0.469 nan 8.360 nan 0.000 0.453 390 H N 0.645 119.719 119.070 0.006 0.000 2.566 390 H HA 0.273 4.820 4.556 -0.014 0.000 0.280 390 H C 0.205 175.538 175.328 0.008 0.000 1.042 390 H CA 0.157 56.209 56.048 0.007 0.000 1.168 390 H CB -0.210 29.557 29.762 0.008 0.000 1.340 390 H HN 0.078 nan 8.280 nan 0.000 0.597 391 R N 1.045 121.579 120.500 0.056 0.000 2.856 391 R HA 0.345 4.676 4.340 -0.014 0.000 0.258 391 R C -0.909 175.408 176.300 0.029 0.000 1.066 391 R CA -0.667 55.459 56.100 0.043 0.000 1.045 391 R CB 1.731 32.047 30.300 0.026 0.000 1.178 391 R HN 0.196 nan 8.270 nan 0.000 0.499 392 E N 2.088 122.308 120.200 0.034 0.000 2.287 392 E HA 0.360 4.701 4.350 -0.014 0.000 0.274 392 E C -2.499 174.128 176.600 0.045 0.000 0.896 392 E CA -1.637 54.781 56.400 0.030 0.000 0.788 392 E CB 1.414 31.133 29.700 0.030 0.000 1.244 392 E HN 0.402 nan 8.360 nan 0.000 0.408 393 P HA 0.106 nan 4.420 nan 0.000 0.272 393 P C -0.116 177.179 177.300 -0.009 0.000 1.223 393 P CA -0.164 62.942 63.100 0.010 0.000 0.784 393 P CB 1.102 32.805 31.700 0.004 0.000 0.923 394 Q N 0.347 120.135 119.800 -0.019 0.000 2.224 394 Q HA 0.031 4.362 4.340 -0.014 0.000 0.203 394 Q C 0.381 176.348 176.000 -0.055 0.000 0.970 394 Q CA 0.802 56.583 55.803 -0.037 0.000 0.865 394 Q CB -0.029 28.683 28.738 -0.042 0.000 0.922 394 Q HN 0.446 nan 8.270 nan 0.000 0.445 395 L N 1.727 122.916 121.223 -0.056 0.000 2.276 395 L HA 0.098 4.429 4.340 -0.014 0.000 0.286 395 L C 0.743 177.554 176.870 -0.099 0.000 1.024 395 L CA -0.467 54.326 54.840 -0.078 0.000 0.826 395 L CB 1.131 43.156 42.059 -0.057 0.000 1.211 395 L HN 0.160 nan 8.230 nan 0.000 0.422 396 L N 4.823 125.963 121.223 -0.137 0.000 2.081 396 L HA -0.218 4.113 4.340 -0.014 0.000 0.212 396 L C 2.179 178.951 176.870 -0.165 0.000 1.080 396 L CA 2.049 56.788 54.840 -0.168 0.000 0.754 396 L CB -0.371 41.577 42.059 -0.185 0.000 0.893 396 L HN 0.726 nan 8.230 nan 0.000 0.433 397 L N -3.335 117.805 121.223 -0.139 0.000 2.261 397 L HA -0.122 4.210 4.340 -0.014 0.000 0.216 397 L C 1.775 178.600 176.870 -0.076 0.000 1.114 397 L CA 1.770 56.542 54.840 -0.113 0.000 0.777 397 L CB -1.327 40.693 42.059 -0.064 0.000 0.910 397 L HN 0.118 nan 8.230 nan 0.000 0.440 398 D N 0.871 121.231 120.400 -0.066 0.000 2.269 398 D HA -0.067 4.565 4.640 -0.014 0.000 0.208 398 D C 2.333 178.607 176.300 -0.043 0.000 0.963 398 D CA 1.574 55.551 54.000 -0.039 0.000 0.864 398 D CB -0.059 40.726 40.800 -0.026 0.000 0.936 398 D HN 0.724 nan 8.370 nan 0.000 0.505 399 I N -0.453 120.051 120.570 -0.109 0.000 2.264 399 I HA -0.264 3.897 4.170 -0.014 0.000 0.248 399 I C 2.212 178.316 176.117 -0.022 0.000 1.111 399 I CA 1.324 62.540 61.300 -0.141 0.000 1.382 399 I CB -0.312 37.352 38.000 -0.559 0.000 1.060 399 I HN -0.178 nan 8.210 nan 0.000 0.418 400 K N 1.060 121.466 120.400 0.010 0.000 2.077 400 K HA -0.289 4.023 4.320 -0.014 0.000 0.213 400 K C 1.981 178.632 176.600 0.086 0.000 1.051 400 K CA 2.488 58.839 56.287 0.107 0.000 0.929 400 K CB -0.090 32.423 32.500 0.021 0.000 0.715 400 K HN 0.376 nan 8.250 nan 0.000 0.451 401 E N 0.719 120.941 120.200 0.037 0.000 2.072 401 E HA -0.128 4.213 4.350 -0.014 0.000 0.191 401 E C 1.841 178.467 176.600 0.043 0.000 0.985 401 E CA 1.334 57.753 56.400 0.031 0.000 0.801 401 E CB -0.014 29.695 29.700 0.015 0.000 0.750 401 E HN 0.393 nan 8.360 nan 0.000 0.452 402 E N 0.089 120.321 120.200 0.054 0.000 2.058 402 E HA -0.199 4.143 4.350 -0.014 0.000 0.194 402 E C 2.196 178.835 176.600 0.065 0.000 0.997 402 E CA 1.125 57.566 56.400 0.069 0.000 0.801 402 E CB -0.266 29.508 29.700 0.123 0.000 0.746 402 E HN 0.278 nan 8.360 nan 0.000 0.450 403 I N 1.183 121.799 120.570 0.077 0.000 2.179 403 I HA -0.276 3.886 4.170 -0.014 0.000 0.242 403 I C 2.435 178.583 176.117 0.052 0.000 1.088 403 I CA 1.317 62.645 61.300 0.046 0.000 1.357 403 I CB -0.196 37.804 38.000 0.001 0.000 1.051 403 I HN 0.088 nan 8.210 nan 0.000 0.409 404 E N 0.634 120.878 120.200 0.073 0.000 2.051 404 E HA -0.239 4.103 4.350 -0.014 0.000 0.192 404 E C 1.459 178.080 176.600 0.035 0.000 0.991 404 E CA 1.417 57.852 56.400 0.059 0.000 0.799 404 E CB -0.025 29.706 29.700 0.051 0.000 0.748 404 E HN 0.411 nan 8.360 nan 0.000 0.449 405 D N 0.334 120.751 120.400 0.029 0.000 2.392 405 D HA -0.108 4.524 4.640 -0.014 0.000 0.228 405 D C -0.074 176.234 176.300 0.014 0.000 1.003 405 D CA 0.634 54.645 54.000 0.019 0.000 0.917 405 D CB -0.104 40.706 40.800 0.017 0.000 0.890 405 D HN 0.243 nan 8.370 nan 0.000 0.532 406 E N -1.045 119.164 120.200 0.015 0.000 3.170 406 E HA -0.304 4.038 4.350 -0.014 0.000 0.284 406 E C 0.820 177.417 176.600 -0.004 0.000 0.967 406 E CA 0.817 57.219 56.400 0.004 0.000 0.919 406 E CB -1.316 28.385 29.700 0.002 0.000 1.469 406 E HN 0.656 nan 8.360 nan 0.000 0.444 407 E N 1.027 121.228 120.200 0.002 0.000 2.427 407 E HA 0.072 4.414 4.350 -0.014 0.000 0.196 407 E C 0.617 177.205 176.600 -0.021 0.000 1.028 407 E CA 0.705 57.101 56.400 -0.006 0.000 0.864 407 E CB 0.308 30.009 29.700 0.002 0.000 0.813 407 E HN 0.157 nan 8.360 nan 0.000 0.514 408 K N -0.105 120.285 120.400 -0.017 0.000 2.548 408 K HA 0.308 4.619 4.320 -0.014 0.000 0.282 408 K C -1.100 175.470 176.600 -0.050 0.000 1.006 408 K CA -0.539 55.717 56.287 -0.052 0.000 0.892 408 K CB 2.116 34.583 32.500 -0.055 0.000 1.499 408 K HN 0.091 nan 8.250 nan 0.000 0.433 409 T N -1.863 112.635 114.554 -0.094 0.000 2.942 409 T HA 0.319 4.660 4.350 -0.014 0.000 0.289 409 T C 0.867 175.498 174.700 -0.114 0.000 1.044 409 T CA -0.754 61.283 62.100 -0.104 0.000 1.023 409 T CB 1.226 70.030 68.868 -0.107 0.000 1.123 409 T HN 0.493 nan 8.240 nan 0.000 0.512 410 I N 0.865 121.307 120.570 -0.213 0.000 2.493 410 I HA -0.065 4.096 4.170 -0.014 0.000 0.254 410 I C 2.116 178.153 176.117 -0.133 0.000 1.160 410 I CA 1.338 62.479 61.300 -0.264 0.000 1.445 410 I CB -0.661 36.969 38.000 -0.617 0.000 1.086 410 I HN 0.689 nan 8.210 nan 0.000 0.433 411 E N 0.299 120.414 120.200 -0.141 0.000 2.153 411 E HA -0.216 4.126 4.350 -0.014 0.000 0.194 411 E C 1.527 178.049 176.600 -0.131 0.000 0.988 411 E CA 1.236 57.560 56.400 -0.128 0.000 0.811 411 E CB -0.462 29.167 29.700 -0.118 0.000 0.746 411 E HN 0.552 nan 8.360 nan 0.000 0.466 412 D N -0.358 119.938 120.400 -0.173 0.000 2.310 412 D HA -0.123 4.509 4.640 -0.014 0.000 0.212 412 D C 1.019 177.129 176.300 -0.317 0.000 0.965 412 D CA 0.850 54.686 54.000 -0.274 0.000 0.879 412 D CB -0.088 40.469 40.800 -0.405 0.000 0.921 412 D HN 0.268 nan 8.370 nan 0.000 0.510 413 Y N -0.106 120.127 120.300 -0.112 0.000 2.445 413 Y HA 0.310 4.853 4.550 -0.012 0.000 0.247 413 Y C 0.735 176.582 175.900 -0.088 0.000 1.129 413 Y CA -0.840 57.203 58.100 -0.096 0.000 1.251 413 Y CB 0.284 38.678 38.460 -0.110 0.000 1.176 413 Y HN -0.174 nan 8.280 nan 0.000 0.522 414 I N 1.419 122.004 120.570 0.025 0.000 2.845 414 I HA -0.142 4.019 4.170 -0.014 0.000 0.296 414 I C 0.617 176.733 176.117 -0.003 0.000 1.216 414 I CA 0.328 61.609 61.300 -0.032 0.000 1.438 414 I CB 0.220 38.148 38.000 -0.121 0.000 1.342 414 I HN 0.056 nan 8.210 nan 0.000 0.577 415 D N 7.140 127.549 120.400 0.015 0.000 2.502 415 D HA -0.074 4.558 4.640 -0.014 0.000 0.249 415 D C 0.904 177.207 176.300 0.004 0.000 1.188 415 D CA 0.419 54.436 54.000 0.028 0.000 0.890 415 D CB 0.712 41.544 40.800 0.054 0.000 1.140 415 D HN 0.408 nan 8.370 nan 0.000 0.505 416 K N 2.782 123.182 120.400 0.000 0.000 2.515 416 K HA -0.085 4.226 4.320 -0.014 0.000 0.196 416 K C 0.868 177.468 176.600 -0.000 0.000 1.038 416 K CA 0.571 56.851 56.287 -0.010 0.000 0.967 416 K CB 0.242 32.734 32.500 -0.014 0.000 0.780 416 K HN 0.370 nan 8.250 nan 0.000 0.483 417 K N 0.785 121.193 120.400 0.013 0.000 2.627 417 K HA 0.165 4.477 4.320 -0.014 0.000 0.212 417 K C 0.122 176.738 176.600 0.025 0.000 1.041 417 K CA 0.178 56.476 56.287 0.018 0.000 1.205 417 K CB 0.034 32.548 32.500 0.023 0.000 0.936 417 K HN 0.092 nan 8.250 nan 0.000 0.489 418 M N 0.295 119.909 119.600 0.023 0.000 2.535 418 M HA 0.169 4.640 4.480 -0.014 0.000 0.314 418 M C 0.215 176.525 176.300 0.017 0.000 1.153 418 M CA -0.674 54.649 55.300 0.037 0.000 0.924 418 M CB 1.811 34.452 32.600 0.068 0.000 1.710 418 M HN 0.031 nan 8.290 nan 0.000 0.451 419 N N -0.830 117.885 118.700 0.026 0.000 2.236 419 N HA 0.008 4.739 4.740 -0.014 0.000 0.196 419 N C -0.090 175.431 175.510 0.018 0.000 1.114 419 N CA -0.114 52.944 53.050 0.013 0.000 0.859 419 N CB 0.320 38.813 38.487 0.010 0.000 0.982 419 N HN 0.643 nan 8.380 nan 0.000 0.493 420 D N -0.949 119.478 120.400 0.046 0.000 2.562 420 D HA 0.208 4.839 4.640 -0.014 0.000 0.246 420 D C -0.208 176.141 176.300 0.082 0.000 1.347 420 D CA -0.501 53.544 54.000 0.076 0.000 0.800 420 D CB -0.376 40.498 40.800 0.123 0.000 1.111 420 D HN 0.199 nan 8.370 nan 0.000 0.508 421 A N 1.333 124.118 122.820 -0.058 0.000 2.371 421 A HA 0.477 4.788 4.320 -0.014 0.000 0.257 421 A C 0.116 177.518 177.584 -0.304 0.000 1.089 421 A CA -0.234 51.564 52.037 -0.398 0.000 0.794 421 A CB 0.450 19.116 19.000 -0.557 0.000 1.029 421 A HN 0.356 nan 8.150 nan 0.000 0.488 422 D N 0.909 121.087 120.400 -0.371 0.000 2.575 422 D HA 0.306 4.938 4.640 -0.014 0.000 0.236 422 D C 0.439 176.596 176.300 -0.237 0.000 1.075 422 D CA -0.259 53.624 54.000 -0.196 0.000 0.860 422 D CB 1.353 42.120 40.800 -0.054 0.000 1.475 422 D HN 0.254 nan 8.370 nan 0.000 0.474 423 S N 0.989 116.596 115.700 -0.155 0.000 2.380 423 S HA -0.198 4.263 4.470 -0.014 0.000 0.229 423 S C 1.796 176.353 174.600 -0.072 0.000 1.043 423 S CA 2.118 60.244 58.200 -0.123 0.000 1.038 423 S CB -0.362 62.791 63.200 -0.078 0.000 0.872 423 S HN 0.684 nan 8.310 nan 0.000 0.456 424 T N 2.052 116.591 114.554 -0.026 0.000 2.701 424 T HA -0.088 4.254 4.350 -0.014 0.000 0.263 424 T C 2.397 177.141 174.700 0.074 0.000 1.040 424 T CA 1.603 63.718 62.100 0.026 0.000 1.147 424 T CB -0.509 68.382 68.868 0.038 0.000 0.865 424 T HN 0.667 nan 8.240 nan 0.000 0.426 425 S N 1.151 116.924 115.700 0.123 0.000 2.428 425 S HA -0.033 4.428 4.470 -0.014 0.000 0.230 425 S C 2.164 176.974 174.600 0.351 0.000 1.014 425 S CA 0.592 58.964 58.200 0.287 0.000 0.957 425 S CB -0.800 62.697 63.200 0.495 0.000 0.784 425 S HN 0.263 nan 8.310 nan 0.000 0.499 426 V N 2.343 122.268 119.914 0.018 0.000 2.307 426 V HA -0.152 3.959 4.120 -0.014 0.000 0.245 426 V C 2.754 178.894 176.094 0.077 0.000 1.045 426 V CA 2.198 64.418 62.300 -0.134 0.000 1.024 426 V CB -0.846 30.680 31.823 -0.495 0.000 0.651 426 V HN 0.545 nan 8.190 nan 0.000 0.449 427 E N 0.243 120.474 120.200 0.052 0.000 2.077 427 E HA -0.193 4.149 4.350 -0.014 0.000 0.193 427 E C 2.316 179.012 176.600 0.161 0.000 0.989 427 E CA 1.285 57.753 56.400 0.114 0.000 0.800 427 E CB -0.360 29.377 29.700 0.062 0.000 0.746 427 E HN 0.599 nan 8.360 nan 0.000 0.452 428 A N 1.331 124.236 122.820 0.141 0.000 1.883 428 A HA -0.226 4.085 4.320 -0.014 0.000 0.217 428 A C 2.150 179.821 177.584 0.146 0.000 1.186 428 A CA 1.606 53.723 52.037 0.133 0.000 0.624 428 A CB -0.511 18.567 19.000 0.131 0.000 0.822 428 A HN 0.259 nan 8.150 nan 0.000 0.444 429 M N -2.159 117.571 119.600 0.217 0.000 2.132 429 M HA -0.148 4.323 4.480 -0.014 0.000 0.263 429 M C 2.123 178.509 176.300 0.143 0.000 1.065 429 M CA 2.061 57.480 55.300 0.199 0.000 1.122 429 M CB -0.291 32.513 32.600 0.339 0.000 1.365 429 M HN 0.533 nan 8.290 nan 0.000 0.411 430 Y N 0.211 120.549 120.300 0.063 0.000 2.207 430 Y HA -0.259 4.284 4.550 -0.012 0.000 0.287 430 Y C 2.707 178.611 175.900 0.007 0.000 1.156 430 Y CA 2.029 60.139 58.100 0.015 0.000 1.182 430 Y CB -0.585 37.878 38.460 0.006 0.000 0.979 430 Y HN 0.403 nan 8.280 nan 0.000 0.521 431 S N -1.083 114.596 115.700 -0.036 0.000 2.383 431 S HA -0.141 4.321 4.470 -0.014 0.000 0.227 431 S C 2.003 176.526 174.600 -0.129 0.000 1.026 431 S CA 1.439 59.581 58.200 -0.097 0.000 0.981 431 S CB -0.820 62.395 63.200 0.026 0.000 0.818 431 S HN 0.271 nan 8.310 nan 0.000 0.472 432 V N 2.631 122.503 119.914 -0.069 0.000 2.237 432 V HA -0.148 3.964 4.120 -0.014 0.000 0.245 432 V C 3.032 179.054 176.094 -0.119 0.000 1.046 432 V CA 1.860 64.130 62.300 -0.049 0.000 1.007 432 V CB -1.708 30.120 31.823 0.008 0.000 0.638 432 V HN 0.635 nan 8.190 nan 0.000 0.445 433 A N -0.418 122.289 122.820 -0.188 0.000 1.896 433 A HA -0.350 3.961 4.320 -0.014 0.000 0.220 433 A C 2.553 179.951 177.584 -0.310 0.000 1.206 433 A CA 2.844 54.728 52.037 -0.255 0.000 0.647 433 A CB -1.154 17.692 19.000 -0.257 0.000 0.828 433 A HN 0.487 nan 8.150 nan 0.000 0.455 434 S N -1.050 114.370 115.700 -0.467 0.000 2.359 434 S HA -0.247 4.215 4.470 -0.014 0.000 0.224 434 S C 2.195 176.689 174.600 -0.177 0.000 1.035 434 S CA 1.848 59.803 58.200 -0.409 0.000 1.018 434 S CB -0.363 62.496 63.200 -0.568 0.000 0.876 434 S HN 0.705 nan 8.310 nan 0.000 0.448 435 Q N -0.447 119.285 119.800 -0.114 0.000 2.079 435 Q HA -0.105 4.226 4.340 -0.014 0.000 0.200 435 Q C 2.545 178.561 176.000 0.028 0.000 0.974 435 Q CA 1.654 57.455 55.803 -0.002 0.000 0.840 435 Q CB -0.424 28.317 28.738 0.003 0.000 0.898 435 Q HN 0.603 nan 8.270 nan 0.000 0.430 436 C N 0.476 119.766 119.300 -0.016 0.000 2.403 436 C HA -0.135 4.317 4.460 -0.014 0.000 0.277 436 C C 2.062 177.023 174.990 -0.047 0.000 1.248 436 C CA 0.676 59.697 59.018 0.006 0.000 1.762 436 C CB -0.783 26.952 27.740 -0.009 0.000 2.014 436 C HN 0.431 nan 8.230 nan 0.000 0.486 437 L N -0.347 120.772 121.223 -0.174 0.000 2.653 437 L HA 0.128 4.460 4.340 -0.014 0.000 0.232 437 L C 0.951 177.834 176.870 0.022 0.000 1.169 437 L CA -0.088 54.547 54.840 -0.342 0.000 0.951 437 L CB -0.730 41.064 42.059 -0.442 0.000 1.181 437 L HN 0.473 nan 8.230 nan 0.000 0.460 438 H N 1.833 120.933 119.070 0.051 0.000 3.046 438 H HA -0.028 4.520 4.556 -0.014 0.000 0.303 438 H C 0.849 176.290 175.328 0.188 0.000 1.002 438 H CA 0.316 56.419 56.048 0.092 0.000 1.460 438 H CB 0.991 30.788 29.762 0.058 0.000 1.493 438 H HN 0.252 nan 8.280 nan 0.000 0.559 439 E N 4.070 124.374 120.200 0.174 0.000 2.160 439 E HA -0.140 4.202 4.350 -0.014 0.000 0.195 439 E C 0.111 176.823 176.600 0.187 0.000 0.991 439 E CA 1.017 57.529 56.400 0.187 0.000 0.810 439 E CB 0.205 29.946 29.700 0.069 0.000 0.742 439 E HN 0.549 nan 8.360 nan 0.000 0.466 440 K N 2.543 123.146 120.400 0.338 0.000 2.315 440 K HA 0.037 4.349 4.320 -0.014 0.000 0.291 440 K C 1.402 178.089 176.600 0.145 0.000 1.074 440 K CA -0.106 56.313 56.287 0.219 0.000 0.936 440 K CB 0.631 33.261 32.500 0.218 0.000 1.049 440 K HN 0.055 nan 8.250 nan 0.000 0.471 441 K N 1.978 122.428 120.400 0.083 0.000 2.189 441 K HA -0.273 4.038 4.320 -0.014 0.000 0.207 441 K C 0.579 177.201 176.600 0.036 0.000 1.046 441 K CA 1.708 58.033 56.287 0.062 0.000 0.928 441 K CB -0.086 32.431 32.500 0.028 0.000 0.720 441 K HN 0.340 nan 8.250 nan 0.000 0.458 442 N N 0.718 119.421 118.700 0.006 0.000 2.300 442 N HA -0.020 4.711 4.740 -0.014 0.000 0.179 442 N C 1.112 176.581 175.510 -0.070 0.000 1.016 442 N CA 0.791 53.827 53.050 -0.023 0.000 0.876 442 N CB 0.084 38.556 38.487 -0.024 0.000 0.979 442 N HN 0.211 nan 8.380 nan 0.000 0.432 443 K N 0.891 121.200 120.400 -0.152 0.000 2.525 443 K HA 0.088 4.400 4.320 -0.014 0.000 0.192 443 K C 0.177 176.633 176.600 -0.240 0.000 1.029 443 K CA 0.099 56.179 56.287 -0.343 0.000 1.029 443 K CB 0.251 32.198 32.500 -0.922 0.000 0.814 443 K HN 0.259 nan 8.250 nan 0.000 0.503 444 R N 1.760 122.224 120.500 -0.059 0.000 2.490 444 R HA 0.167 4.499 4.340 -0.014 0.000 0.278 444 R C -2.138 174.173 176.300 0.020 0.000 1.069 444 R CA -1.605 54.514 56.100 0.032 0.000 1.080 444 R CB 0.027 30.390 30.300 0.106 0.000 1.030 444 R HN -0.034 nan 8.270 nan 0.000 0.491 445 P HA 0.002 nan 4.420 nan 0.000 0.272 445 P C -1.083 176.247 177.300 0.050 0.000 1.230 445 P CA -0.344 62.776 63.100 0.033 0.000 0.788 445 P CB 0.474 32.198 31.700 0.039 0.000 0.949 446 D N 0.163 120.588 120.400 0.041 0.000 2.423 446 D HA 0.069 4.701 4.640 -0.014 0.000 0.255 446 D C 1.110 177.440 176.300 0.049 0.000 1.174 446 D CA -0.584 53.450 54.000 0.057 0.000 1.008 446 D CB 0.155 40.983 40.800 0.046 0.000 1.101 446 D HN 0.127 nan 8.370 nan 0.000 0.516 447 I N -0.430 120.172 120.570 0.053 0.000 2.286 447 I HA -0.177 3.985 4.170 -0.014 0.000 0.248 447 I C 1.946 178.047 176.117 -0.027 0.000 1.115 447 I CA 1.595 62.881 61.300 -0.023 0.000 1.392 447 I CB -0.417 37.513 38.000 -0.117 0.000 1.065 447 I HN 0.397 nan 8.210 nan 0.000 0.418 448 K N 0.723 121.120 120.400 -0.006 0.000 2.063 448 K HA -0.258 4.053 4.320 -0.014 0.000 0.208 448 K C 2.168 178.772 176.600 0.007 0.000 1.048 448 K CA 1.789 58.074 56.287 -0.003 0.000 0.928 448 K CB -0.284 32.218 32.500 0.002 0.000 0.713 448 K HN 0.241 nan 8.250 nan 0.000 0.442 449 K N -0.277 120.132 120.400 0.015 0.000 2.025 449 K HA -0.060 4.252 4.320 -0.014 0.000 0.207 449 K C 1.729 178.347 176.600 0.031 0.000 1.049 449 K CA 1.375 57.675 56.287 0.022 0.000 0.933 449 K CB -0.300 32.214 32.500 0.024 0.000 0.714 449 K HN -0.032 nan 8.250 nan 0.000 0.438 450 V N 1.290 121.227 119.914 0.037 0.000 2.332 450 V HA -0.295 3.817 4.120 -0.014 0.000 0.248 450 V C 2.566 178.695 176.094 0.058 0.000 1.055 450 V CA 2.257 64.597 62.300 0.066 0.000 1.038 450 V CB -0.577 31.297 31.823 0.084 0.000 0.651 450 V HN 0.504 nan 8.190 nan 0.000 0.450 451 Q N -0.767 119.041 119.800 0.014 0.000 2.084 451 Q HA -0.270 4.061 4.340 -0.014 0.000 0.202 451 Q C 2.442 178.455 176.000 0.022 0.000 0.978 451 Q CA 1.965 57.771 55.803 0.005 0.000 0.844 451 Q CB -0.110 28.616 28.738 -0.020 0.000 0.898 451 Q HN 0.697 nan 8.270 nan 0.000 0.426 452 Q N 0.038 119.851 119.800 0.022 0.000 2.046 452 Q HA -0.167 4.165 4.340 -0.014 0.000 0.200 452 Q C 2.126 178.145 176.000 0.031 0.000 0.975 452 Q CA 1.243 57.061 55.803 0.024 0.000 0.836 452 Q CB -0.048 28.703 28.738 0.021 0.000 0.896 452 Q HN 0.434 nan 8.270 nan 0.000 0.428 453 L N 0.460 121.706 121.223 0.038 0.000 2.131 453 L HA -0.187 4.145 4.340 -0.014 0.000 0.210 453 L C 2.388 179.289 176.870 0.050 0.000 1.092 453 L CA 0.706 55.572 54.840 0.044 0.000 0.759 453 L CB -0.360 41.726 42.059 0.046 0.000 0.903 453 L HN 0.246 nan 8.230 nan 0.000 0.435 454 L N -0.878 120.377 121.223 0.054 0.000 2.156 454 L HA -0.169 4.162 4.340 -0.014 0.000 0.208 454 L C 2.647 179.535 176.870 0.029 0.000 1.095 454 L CA 0.947 55.816 54.840 0.050 0.000 0.770 454 L CB -0.332 41.771 42.059 0.072 0.000 0.914 454 L HN 0.320 nan 8.230 nan 0.000 0.439 455 Q N 0.105 119.921 119.800 0.027 0.000 2.020 455 Q HA -0.244 4.088 4.340 -0.014 0.000 0.202 455 Q C 2.098 178.114 176.000 0.027 0.000 0.982 455 Q CA 1.844 57.659 55.803 0.021 0.000 0.838 455 Q CB -0.032 28.718 28.738 0.021 0.000 0.899 455 Q HN 0.473 nan 8.270 nan 0.000 0.423 456 E N 0.377 120.598 120.200 0.034 0.000 2.110 456 E HA -0.204 4.138 4.350 -0.014 0.000 0.193 456 E C 1.880 178.510 176.600 0.049 0.000 0.988 456 E CA 0.971 57.395 56.400 0.038 0.000 0.804 456 E CB -0.172 29.551 29.700 0.038 0.000 0.745 456 E HN 0.352 nan 8.360 nan 0.000 0.458 457 M N 0.770 120.403 119.600 0.056 0.000 2.192 457 M HA -0.188 4.283 4.480 -0.014 0.000 0.259 457 M C 1.642 177.990 176.300 0.080 0.000 1.071 457 M CA 2.102 57.449 55.300 0.079 0.000 1.082 457 M CB -0.116 32.534 32.600 0.083 0.000 1.373 457 M HN 0.167 nan 8.290 nan 0.000 0.408 458 T N -2.987 111.599 114.554 0.052 0.000 3.040 458 T HA 0.572 4.914 4.350 -0.014 0.000 0.266 458 T C 0.598 175.326 174.700 0.047 0.000 1.005 458 T CA 0.010 62.140 62.100 0.050 0.000 0.906 458 T CB -0.051 68.827 68.868 0.017 0.000 1.082 458 T HN 0.369 nan 8.240 nan 0.000 0.531 459 A N 0.000 122.845 122.820 0.042 0.000 2.254 459 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 459 A CA 0.000 52.059 52.037 0.037 0.000 0.836 459 A CB 0.000 19.019 19.000 0.032 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486