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 2nry_1_C DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKMG EGGFGVVYKG YVNNTTVAVK DATA SEQUENCE KLXXXXXXXX XXLKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASXXXXQTV MXSRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMT 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 0.000 176.175 176.300 -0.208 0.000 0.893 164 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 164 R CB 0.000 30.138 30.300 -0.270 0.000 0.687 165 F N 2.381 122.411 119.950 0.133 0.000 2.375 165 F HA 0.283 4.810 4.527 0.000 0.000 0.333 165 F C 0.686 176.634 175.800 0.246 0.000 1.104 165 F CA -0.374 57.754 58.000 0.213 0.000 1.149 165 F CB 0.694 39.867 39.000 0.289 0.000 1.190 165 F HN 0.193 nan 8.300 nan 0.000 0.533 166 H N 1.010 120.227 119.070 0.245 0.000 2.928 166 H HA 0.123 4.679 4.556 0.000 0.000 0.338 166 H C -0.263 174.867 175.328 -0.330 0.000 1.047 166 H CA 0.133 56.131 56.048 -0.084 0.000 1.435 166 H CB 0.772 30.400 29.762 -0.223 0.000 1.428 166 H HN 0.478 nan 8.280 nan 0.000 0.590 167 S N 4.322 119.453 115.700 -0.948 0.000 2.480 167 S HA 0.393 4.863 4.470 0.000 0.000 0.286 167 S C -1.138 172.877 174.600 -0.976 0.000 1.180 167 S CA -0.634 56.930 58.200 -1.059 0.000 1.075 167 S CB -0.051 62.746 63.200 -0.671 0.000 0.996 167 S HN 0.468 nan 8.310 nan 0.000 0.487 168 F N 2.321 121.988 119.950 -0.472 0.000 2.450 168 F HA 0.435 4.962 4.527 0.000 0.000 0.332 168 F C 0.894 176.625 175.800 -0.115 0.000 1.093 168 F CA -0.633 57.252 58.000 -0.192 0.000 1.003 168 F CB 1.772 40.733 39.000 -0.066 0.000 1.151 168 F HN 0.513 nan 8.300 nan 0.000 0.474 169 S N 2.935 118.720 115.700 0.141 0.000 2.533 169 S HA 0.004 4.474 4.470 0.000 0.000 0.282 169 S C 1.142 175.844 174.600 0.171 0.000 1.304 169 S CA -0.405 57.891 58.200 0.159 0.000 1.063 169 S CB -0.055 63.242 63.200 0.163 0.000 0.881 169 S HN 0.604 nan 8.310 nan 0.000 0.493 170 F N 5.825 125.781 119.950 0.011 0.000 2.154 170 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 170 F C 1.089 176.769 175.800 -0.200 0.000 1.087 170 F CA 1.724 59.661 58.000 -0.104 0.000 1.274 170 F CB -0.350 38.500 39.000 -0.249 0.000 1.009 170 F HN 0.813 nan 8.300 nan 0.000 0.485 171 Y N 0.179 120.537 120.300 0.096 0.000 2.457 171 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 171 Y C 2.465 178.285 175.900 -0.134 0.000 1.125 171 Y CA 1.301 59.380 58.100 -0.034 0.000 1.254 171 Y CB -0.765 37.743 38.460 0.080 0.000 1.012 171 Y HN 0.236 nan 8.280 nan 0.000 0.555 172 E N 0.523 120.748 120.200 0.043 0.000 2.072 172 E HA -0.160 4.190 4.350 0.000 0.000 0.191 172 E C 1.924 178.436 176.600 -0.146 0.000 0.985 172 E CA 0.968 57.367 56.400 -0.003 0.000 0.801 172 E CB -0.180 29.575 29.700 0.090 0.000 0.750 172 E HN 0.440 nan 8.360 nan 0.000 0.452 173 L N 0.731 121.811 121.223 -0.239 0.000 1.994 173 L HA -0.176 4.164 4.340 0.000 0.000 0.208 173 L C 2.832 179.253 176.870 -0.749 0.000 1.071 173 L CA 1.405 56.024 54.840 -0.368 0.000 0.745 173 L CB -0.511 41.406 42.059 -0.236 0.000 0.892 173 L HN 0.119 nan 8.230 nan 0.000 0.431 174 K N 0.384 120.132 120.400 -1.086 0.000 2.113 174 K HA -0.251 4.069 4.320 0.000 0.000 0.208 174 K C 1.940 178.112 176.600 -0.714 0.000 1.047 174 K CA 1.713 57.179 56.287 -1.369 0.000 0.928 174 K CB -0.142 31.791 32.500 -0.946 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.446 175 N N 0.212 118.668 118.700 -0.406 0.000 2.188 175 N HA -0.132 4.608 4.740 0.000 0.000 0.184 175 N C 1.631 177.014 175.510 -0.211 0.000 1.018 175 N CA 1.497 54.410 53.050 -0.227 0.000 0.858 175 N CB 0.221 38.642 38.487 -0.111 0.000 0.989 175 N HN 0.158 nan 8.380 nan 0.000 0.426 176 V N -1.482 118.294 119.914 -0.230 0.000 3.541 176 V HA 0.123 4.243 4.120 0.000 0.000 0.267 176 V C 1.386 177.388 176.094 -0.154 0.000 1.213 176 V CA 1.216 63.434 62.300 -0.138 0.000 1.149 176 V CB -0.254 31.523 31.823 -0.077 0.000 0.822 176 V HN 0.334 nan 8.190 nan 0.000 0.462 177 T N -2.136 112.249 114.554 -0.282 0.000 3.269 177 T HA 0.247 4.597 4.350 0.000 0.000 0.269 177 T C 0.674 175.243 174.700 -0.218 0.000 0.993 177 T CA 0.253 62.213 62.100 -0.233 0.000 0.909 177 T CB -1.409 67.266 68.868 -0.321 0.000 1.115 177 T HN 0.631 nan 8.240 nan 0.000 0.543 178 N N 1.927 120.518 118.700 -0.181 0.000 2.714 178 N HA -0.264 4.476 4.740 0.000 0.000 0.252 178 N C -0.675 174.736 175.510 -0.164 0.000 1.014 178 N CA 0.526 53.497 53.050 -0.132 0.000 0.735 178 N CB -1.301 37.149 38.487 -0.063 0.000 0.924 178 N HN 0.691 nan 8.380 nan 0.000 0.540 179 N N -0.869 117.658 118.700 -0.288 0.000 2.758 179 N HA -0.211 4.529 4.740 0.000 0.000 0.248 179 N C -0.737 174.618 175.510 -0.258 0.000 1.076 179 N CA 1.229 54.102 53.050 -0.294 0.000 0.696 179 N CB -1.636 36.783 38.487 -0.112 0.000 0.979 179 N HN 0.561 nan 8.380 nan 0.000 0.550 180 F N -1.911 117.824 119.950 -0.359 0.000 2.943 180 F HA -0.279 4.248 4.527 0.000 0.000 0.258 180 F C 0.678 176.323 175.800 -0.257 0.000 0.995 180 F CA 0.509 58.096 58.000 -0.689 0.000 0.896 180 F CB -0.711 37.800 39.000 -0.815 0.000 0.821 180 F HN 0.250 nan 8.300 nan 0.000 0.828 181 D N 2.170 122.609 120.400 0.065 0.000 2.383 181 D HA -0.042 4.598 4.640 0.000 0.000 0.275 181 D C 1.096 177.587 176.300 0.318 0.000 1.344 181 D CA 0.552 54.646 54.000 0.157 0.000 0.984 181 D CB 0.411 41.264 40.800 0.089 0.000 1.104 181 D HN 0.556 nan 8.370 nan 0.000 0.524 182 E N 2.865 123.241 120.200 0.294 0.000 2.463 182 E HA -0.005 4.345 4.350 0.000 0.000 0.191 182 E C 0.169 176.844 176.600 0.125 0.000 1.083 182 E CA -0.025 56.531 56.400 0.259 0.000 0.872 182 E CB 0.445 30.280 29.700 0.226 0.000 0.966 182 E HN 0.298 nan 8.360 nan 0.000 0.491 183 R N 1.336 121.901 120.500 0.108 0.000 2.441 183 R HA 0.200 4.540 4.340 0.000 0.000 0.284 183 R C -2.402 173.931 176.300 0.055 0.000 1.070 183 R CA -1.951 54.188 56.100 0.066 0.000 1.047 183 R CB 0.196 30.529 30.300 0.055 0.000 1.016 183 R HN -0.092 nan 8.270 nan 0.000 0.477 184 P HA -0.111 nan 4.420 nan 0.000 0.269 184 P C 0.425 177.743 177.300 0.030 0.000 1.211 184 P CA 0.338 63.452 63.100 0.023 0.000 0.781 184 P CB 0.468 32.178 31.700 0.017 0.000 0.877 185 I N 0.862 121.450 120.570 0.029 0.000 3.111 185 I HA -0.168 4.002 4.170 0.000 0.000 0.272 185 I C 1.608 177.739 176.117 0.024 0.000 1.268 185 I CA 1.024 62.342 61.300 0.029 0.000 1.467 185 I CB -0.050 37.968 38.000 0.032 0.000 1.087 185 I HN 0.287 nan 8.210 nan 0.000 0.467 186 S N 0.114 115.828 115.700 0.023 0.000 2.338 186 S HA -0.204 4.266 4.470 0.000 0.000 0.218 186 S C 2.022 176.633 174.600 0.018 0.000 1.032 186 S CA 1.390 59.602 58.200 0.020 0.000 0.999 186 S CB -1.193 62.019 63.200 0.020 0.000 0.905 186 S HN 0.368 nan 8.310 nan 0.000 0.439 187 V N 1.810 121.735 119.914 0.019 0.000 2.407 187 V HA 0.188 4.308 4.120 0.000 0.000 0.248 187 V C 1.667 177.771 176.094 0.017 0.000 1.055 187 V CA 2.213 64.524 62.300 0.018 0.000 1.049 187 V CB -0.272 31.563 31.823 0.020 0.000 0.662 187 V HN 0.894 nan 8.190 nan 0.000 0.455 188 G N -2.880 105.931 108.800 0.019 0.000 3.658 188 G HA2 0.049 4.009 3.960 0.000 0.000 0.220 188 G HA3 0.049 4.009 3.960 0.000 0.000 0.220 188 G C 0.568 175.480 174.900 0.021 0.000 0.917 188 G CA 0.230 45.339 45.100 0.015 0.000 0.865 188 G HN 0.947 nan 8.290 nan 0.000 0.652 189 G N 0.100 108.920 108.800 0.034 0.000 2.679 189 G HA2 0.403 4.363 3.960 0.000 0.000 0.202 189 G HA3 0.403 4.363 3.960 0.000 0.000 0.202 189 G C 0.641 175.580 174.900 0.065 0.000 1.566 189 G CA 0.733 45.866 45.100 0.055 0.000 1.074 189 G HN 0.228 nan 8.290 nan 0.000 0.564 190 N N -1.457 117.312 118.700 0.114 0.000 2.011 190 N HA 0.039 4.779 4.740 0.000 0.000 0.228 190 N C 0.103 175.706 175.510 0.155 0.000 1.378 190 N CA -0.193 52.944 53.050 0.146 0.000 0.852 190 N CB 1.207 39.814 38.487 0.199 0.000 1.111 190 N HN 0.262 nan 8.380 nan 0.000 0.497 191 K N 1.408 121.864 120.400 0.094 0.000 2.412 191 K HA 0.173 4.493 4.320 0.000 0.000 0.281 191 K C 0.850 177.417 176.600 -0.056 0.000 1.027 191 K CA 0.312 56.552 56.287 -0.078 0.000 0.989 191 K CB 0.684 33.130 32.500 -0.089 0.000 0.935 191 K HN 0.023 nan 8.250 nan 0.000 0.475 192 M N 1.882 121.423 119.600 -0.098 0.000 2.338 192 M HA 0.223 4.703 4.480 0.000 0.000 0.276 192 M C 0.539 176.800 176.300 -0.065 0.000 1.057 192 M CA -0.075 55.201 55.300 -0.040 0.000 1.079 192 M CB 1.542 34.150 32.600 0.013 0.000 1.547 192 M HN 0.837 nan 8.290 nan 0.000 0.549 193 G N 1.335 110.066 108.800 -0.114 0.000 2.324 193 G HA2 0.283 4.243 3.960 0.000 0.000 0.293 193 G HA3 0.283 4.243 3.960 0.000 0.000 0.293 193 G C -2.065 172.755 174.900 -0.133 0.000 1.297 193 G CA -0.901 44.137 45.100 -0.103 0.000 0.853 193 G HN 0.271 nan 8.290 nan 0.000 0.535 194 E N -0.948 119.188 120.200 -0.107 0.000 2.331 194 E HA 0.759 5.109 4.350 0.000 0.000 0.275 194 E C -0.108 176.431 176.600 -0.101 0.000 0.895 194 E CA -0.801 55.538 56.400 -0.101 0.000 0.753 194 E CB 2.634 32.285 29.700 -0.082 0.000 1.216 194 E HN 1.983 nan 8.360 nan 0.000 0.434 195 G N -0.312 108.424 108.800 -0.105 0.000 2.313 195 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 195 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 195 G C 0.400 175.203 174.900 -0.161 0.000 1.356 195 G CA 0.065 45.071 45.100 -0.158 0.000 0.833 195 G HN 1.278 nan 8.290 nan 0.000 0.552 196 G N -1.334 107.297 108.800 -0.281 0.000 2.175 196 G HA2 0.007 3.967 3.960 0.000 0.000 0.265 196 G HA3 0.007 3.967 3.960 0.000 0.000 0.265 196 G C 0.739 175.588 174.900 -0.086 0.000 0.979 196 G CA 1.005 45.969 45.100 -0.226 0.000 0.663 196 G HN 2.181 nan 8.290 nan 0.000 0.533 197 F N -2.678 117.283 119.950 0.018 0.000 2.667 197 F HA -0.002 4.525 4.527 0.000 0.000 0.283 197 F C 1.143 176.960 175.800 0.029 0.000 0.718 197 F CA 1.139 59.154 58.000 0.025 0.000 1.580 197 F CB -1.521 37.502 39.000 0.038 0.000 1.831 197 F HN 1.358 nan 8.300 nan 0.000 0.364 198 G N -1.070 107.802 108.800 0.120 0.000 2.606 198 G HA2 0.661 4.621 3.960 0.000 0.000 0.300 198 G HA3 0.661 4.621 3.960 0.000 0.000 0.300 198 G C -1.609 173.294 174.900 0.005 0.000 1.360 198 G CA -0.357 44.793 45.100 0.083 0.000 0.783 198 G HN 0.174 nan 8.290 nan 0.000 0.484 199 V N -0.047 119.853 119.914 -0.024 0.000 2.513 199 V HA 0.598 4.719 4.120 0.000 0.000 0.299 199 V C -0.151 175.785 176.094 -0.264 0.000 1.035 199 V CA -0.657 61.535 62.300 -0.181 0.000 0.889 199 V CB 1.607 33.273 31.823 -0.260 0.000 0.988 199 V HN 0.565 nan 8.190 nan 0.000 0.440 200 V N 5.192 124.916 119.914 -0.318 0.000 2.398 200 V HA 0.493 4.613 4.120 0.000 0.000 0.286 200 V C -0.922 174.984 176.094 -0.314 0.000 1.026 200 V CA -0.602 61.592 62.300 -0.177 0.000 0.868 200 V CB 1.113 32.893 31.823 -0.072 0.000 0.982 200 V HN 0.739 nan 8.190 nan 0.000 0.443 201 Y N 2.413 122.770 120.300 0.095 0.000 2.509 201 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 201 Y C 0.300 176.234 175.900 0.057 0.000 1.038 201 Y CA -0.959 57.199 58.100 0.096 0.000 1.089 201 Y CB 1.565 40.134 38.460 0.182 0.000 1.241 201 Y HN 0.442 nan 8.280 nan 0.000 0.468 202 K N 1.175 121.672 120.400 0.161 0.000 2.205 202 K HA 0.635 4.955 4.320 0.000 0.000 0.279 202 K C -0.288 176.312 176.600 0.001 0.000 1.027 202 K CA -0.251 56.040 56.287 0.007 0.000 0.932 202 K CB 0.609 33.055 32.500 -0.089 0.000 1.032 202 K HN 0.967 nan 8.250 nan 0.000 0.466 203 G N 2.067 110.834 108.800 -0.054 0.000 2.574 203 G HA2 0.385 4.345 3.960 0.000 0.000 0.299 203 G HA3 0.385 4.345 3.960 0.000 0.000 0.299 203 G C -2.217 172.681 174.900 -0.004 0.000 1.298 203 G CA -0.498 44.576 45.100 -0.042 0.000 0.952 203 G HN 0.570 nan 8.290 nan 0.000 0.477 204 Y N 0.891 121.120 120.300 -0.119 0.000 2.349 204 Y HA 0.558 5.108 4.550 0.000 0.000 0.324 204 Y C -0.906 174.956 175.900 -0.063 0.000 1.005 204 Y CA -0.851 57.194 58.100 -0.091 0.000 1.240 204 Y CB 1.956 40.366 38.460 -0.084 0.000 1.117 204 Y HN 0.491 nan 8.280 nan 0.000 0.463 205 V N 7.238 127.019 119.914 -0.222 0.000 2.524 205 V HA 0.417 4.537 4.120 0.000 0.000 0.297 205 V C -0.428 175.570 176.094 -0.161 0.000 1.035 205 V CA -0.465 61.772 62.300 -0.105 0.000 0.867 205 V CB 1.198 33.012 31.823 -0.014 0.000 1.004 205 V HN 0.949 nan 8.190 nan 0.000 0.426 206 N N 5.824 124.459 118.700 -0.108 0.000 2.791 206 N HA -0.146 4.594 4.740 0.000 0.000 0.250 206 N C 0.230 175.630 175.510 -0.184 0.000 1.082 206 N CA 0.527 53.520 53.050 -0.096 0.000 0.680 206 N CB -0.484 37.965 38.487 -0.064 0.000 0.918 206 N HN 0.960 nan 8.380 nan 0.000 0.555 207 N N -1.000 117.578 118.700 -0.202 0.000 2.677 207 N HA -0.185 4.555 4.740 0.000 0.000 0.249 207 N C -0.994 174.138 175.510 -0.630 0.000 1.073 207 N CA 1.937 54.821 53.050 -0.276 0.000 0.737 207 N CB -1.154 37.358 38.487 0.043 0.000 0.999 207 N HN 0.441 nan 8.380 nan 0.000 0.543 208 T N 0.135 114.155 114.554 -0.890 0.000 2.840 208 T HA 0.299 4.649 4.350 0.000 0.000 0.287 208 T C 0.278 174.610 174.700 -0.613 0.000 0.991 208 T CA -0.586 61.186 62.100 -0.546 0.000 0.964 208 T CB 1.917 70.637 68.868 -0.246 0.000 0.954 208 T HN -0.029 nan 8.240 nan 0.000 0.438 209 T N 3.186 117.550 114.554 -0.317 0.000 2.901 209 T HA 0.487 4.837 4.350 0.000 0.000 0.301 209 T C 0.574 175.223 174.700 -0.085 0.000 1.012 209 T CA -0.567 61.445 62.100 -0.148 0.000 1.135 209 T CB 0.447 69.255 68.868 -0.099 0.000 0.936 209 T HN 0.666 nan 8.240 nan 0.000 0.539 210 V N -0.942 118.908 119.914 -0.107 0.000 3.160 210 V HA 0.997 5.117 4.120 0.000 0.000 0.310 210 V C -0.806 175.301 176.094 0.022 0.000 1.181 210 V CA -1.664 60.635 62.300 -0.001 0.000 1.047 210 V CB 1.740 33.523 31.823 -0.067 0.000 1.068 210 V HN 1.067 nan 8.190 nan 0.000 0.441 211 A N 1.394 124.307 122.820 0.155 0.000 2.318 211 A HA 0.858 5.178 4.320 0.000 0.000 0.324 211 A C -0.704 177.016 177.584 0.227 0.000 1.170 211 A CA -0.665 51.492 52.037 0.199 0.000 0.810 211 A CB 1.462 20.617 19.000 0.259 0.000 1.198 211 A HN 1.456 nan 8.150 nan 0.000 0.484 212 V N 2.987 123.034 119.914 0.222 0.000 2.357 212 V HA 0.333 4.453 4.120 0.000 0.000 0.284 212 V C 0.202 176.488 176.094 0.320 0.000 1.018 212 V CA -0.615 61.825 62.300 0.234 0.000 0.841 212 V CB 1.292 33.254 31.823 0.232 0.000 0.991 212 V HN 0.891 nan 8.190 nan 0.000 0.437 213 K N 4.470 125.064 120.400 0.323 0.000 2.267 213 K HA 0.358 4.678 4.320 0.000 0.000 0.282 213 K C -0.183 176.553 176.600 0.227 0.000 1.078 213 K CA -0.500 55.959 56.287 0.287 0.000 0.903 213 K CB 0.573 33.305 32.500 0.385 0.000 1.111 213 K HN 0.615 nan 8.250 nan 0.000 0.475 214 K N 5.619 126.123 120.400 0.172 0.000 2.253 214 K HA 0.216 4.536 4.320 0.000 0.000 0.277 214 K C -0.340 176.304 176.600 0.074 0.000 1.053 214 K CA -0.508 55.808 56.287 0.049 0.000 0.892 214 K CB 0.598 32.977 32.500 -0.203 0.000 1.102 214 K HN 0.555 nan 8.250 nan 0.000 0.469 227 K N 0.558 120.958 120.400 0.001 0.000 2.209 227 K HA -0.112 4.208 4.320 0.000 0.000 0.204 227 K C 1.675 178.344 176.600 0.115 0.000 1.048 227 K CA 2.284 58.603 56.287 0.054 0.000 0.940 227 K CB -0.038 32.460 32.500 -0.004 0.000 0.729 227 K HN 0.625 nan 8.250 nan 0.000 0.451 228 Q N -0.390 119.442 119.800 0.053 0.000 2.230 228 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 228 Q C 1.959 177.992 176.000 0.055 0.000 0.963 228 Q CA 1.200 57.029 55.803 0.044 0.000 0.866 228 Q CB -0.063 28.681 28.738 0.011 0.000 0.931 228 Q HN 0.474 nan 8.270 nan 0.000 0.452 229 Q N 0.237 120.072 119.800 0.059 0.000 2.123 229 Q HA -0.054 4.286 4.340 0.000 0.000 0.196 229 Q C 1.743 177.828 176.000 0.143 0.000 0.958 229 Q CA 0.817 56.664 55.803 0.073 0.000 0.841 229 Q CB -0.203 28.532 28.738 -0.003 0.000 0.915 229 Q HN 0.281 nan 8.270 nan 0.000 0.455 230 F N 2.599 122.558 119.950 0.015 0.000 2.063 230 F HA -0.342 4.185 4.527 0.000 0.000 0.298 230 F C 1.949 177.743 175.800 -0.010 0.000 1.109 230 F CA 2.121 60.133 58.000 0.020 0.000 1.212 230 F CB -0.084 38.922 39.000 0.010 0.000 0.973 230 F HN 0.097 nan 8.300 nan 0.000 0.480 231 D N -0.416 120.006 120.400 0.036 0.000 2.144 231 D HA -0.241 4.399 4.640 0.000 0.000 0.200 231 D C 2.179 178.433 176.300 -0.076 0.000 0.978 231 D CA 1.508 55.457 54.000 -0.084 0.000 0.833 231 D CB -0.446 40.359 40.800 0.009 0.000 0.961 231 D HN 0.544 nan 8.370 nan 0.000 0.470 232 Q N 0.038 119.833 119.800 -0.008 0.000 2.030 232 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 232 Q C 2.151 178.160 176.000 0.015 0.000 0.986 232 Q CA 1.888 57.706 55.803 0.024 0.000 0.843 232 Q CB -0.179 28.596 28.738 0.060 0.000 0.904 232 Q HN 0.491 nan 8.270 nan 0.000 0.420 233 E N -0.045 120.155 120.200 0.001 0.000 2.047 233 E HA -0.194 4.157 4.350 0.000 0.000 0.191 233 E C 2.035 178.577 176.600 -0.097 0.000 0.987 233 E CA 1.249 57.652 56.400 0.005 0.000 0.799 233 E CB -0.204 29.534 29.700 0.064 0.000 0.752 233 E HN 0.462 nan 8.360 nan 0.000 0.449 234 I N 1.190 121.620 120.570 -0.233 0.000 2.151 234 I HA -0.324 3.846 4.170 0.000 0.000 0.243 234 I C 2.610 178.700 176.117 -0.046 0.000 1.080 234 I CA 1.176 62.312 61.300 -0.272 0.000 1.339 234 I CB -0.324 37.410 38.000 -0.443 0.000 1.039 234 I HN 0.035 nan 8.210 nan 0.000 0.409 235 K N 0.551 120.926 120.400 -0.040 0.000 2.057 235 K HA -0.090 4.230 4.320 0.000 0.000 0.207 235 K C 2.208 178.829 176.600 0.035 0.000 1.049 235 K CA 1.144 57.445 56.287 0.023 0.000 0.931 235 K CB -0.551 31.960 32.500 0.019 0.000 0.714 235 K HN 0.219 nan 8.250 nan 0.000 0.440 236 V N 1.823 121.736 119.914 -0.001 0.000 2.255 236 V HA -0.292 3.828 4.120 0.000 0.000 0.247 236 V C 2.463 178.466 176.094 -0.152 0.000 1.051 236 V CA 1.666 63.898 62.300 -0.113 0.000 1.018 236 V CB -0.440 31.300 31.823 -0.138 0.000 0.641 236 V HN 0.263 nan 8.190 nan 0.000 0.445 237 M N -0.060 119.485 119.600 -0.091 0.000 2.213 237 M HA -0.094 4.386 4.480 0.000 0.000 0.263 237 M C 2.402 178.853 176.300 0.250 0.000 1.062 237 M CA 2.016 57.308 55.300 -0.013 0.000 1.105 237 M CB -1.738 30.806 32.600 -0.093 0.000 1.385 237 M HN 0.410 nan 8.290 nan 0.000 0.417 238 A N 0.294 123.310 122.820 0.327 0.000 1.940 238 A HA -0.189 4.131 4.320 0.000 0.000 0.219 238 A C 2.314 179.930 177.584 0.054 0.000 1.176 238 A CA 1.867 54.017 52.037 0.189 0.000 0.631 238 A CB -0.423 18.654 19.000 0.128 0.000 0.814 238 A HN 0.525 nan 8.150 nan 0.000 0.446 239 K N -2.163 118.273 120.400 0.061 0.000 2.348 239 K HA 0.153 4.473 4.320 0.000 0.000 0.194 239 K C -0.304 176.384 176.600 0.147 0.000 1.052 239 K CA 0.137 56.469 56.287 0.075 0.000 1.004 239 K CB 0.470 33.013 32.500 0.072 0.000 0.873 239 K HN 0.357 nan 8.250 nan 0.000 0.523 240 C N 2.757 122.104 119.300 0.078 0.000 2.136 240 C HA 0.324 4.785 4.460 0.000 0.000 0.381 240 C C -0.426 174.552 174.990 -0.020 0.000 1.039 240 C CA -0.693 58.434 59.018 0.182 0.000 1.491 240 C CB -0.997 26.693 27.740 -0.082 0.000 1.663 240 C HN 0.294 nan 8.230 nan 0.000 0.470 241 Q N 2.547 122.300 119.800 -0.078 0.000 2.363 241 Q HA 0.394 4.734 4.340 0.000 0.000 0.265 241 Q C -0.638 175.116 176.000 -0.409 0.000 1.032 241 Q CA -0.060 55.641 55.803 -0.169 0.000 0.746 241 Q CB 1.893 30.602 28.738 -0.047 0.000 1.237 241 Q HN 0.801 nan 8.270 nan 0.000 0.475 242 H N 1.279 120.030 119.070 -0.531 0.000 2.996 242 H HA 0.032 4.588 4.556 0.000 0.000 0.368 242 H C 0.363 175.525 175.328 -0.275 0.000 1.185 242 H CA -0.243 55.457 56.048 -0.581 0.000 1.160 242 H CB 2.195 31.339 29.762 -1.030 0.000 1.820 242 H HN 0.637 nan 8.280 nan 0.000 0.547 243 E N 2.752 122.483 120.200 -0.781 0.000 2.208 243 E HA -0.230 4.120 4.350 0.000 0.000 0.202 243 E C -0.084 176.417 176.600 -0.165 0.000 1.014 243 E CA 2.214 58.347 56.400 -0.445 0.000 0.819 243 E CB -0.037 29.347 29.700 -0.527 0.000 0.735 243 E HN 0.637 nan 8.360 nan 0.000 0.469 244 N N -0.966 117.763 118.700 0.048 0.000 2.282 244 N HA 0.277 5.017 4.740 0.000 0.000 0.240 244 N C -1.127 174.461 175.510 0.130 0.000 1.182 244 N CA -0.168 52.960 53.050 0.129 0.000 0.874 244 N CB 0.743 39.333 38.487 0.172 0.000 1.126 244 N HN 0.024 nan 8.380 nan 0.000 0.516 245 L N 0.909 122.199 121.223 0.111 0.000 2.386 245 L HA 0.514 4.855 4.340 0.000 0.000 0.271 245 L C 0.124 177.075 176.870 0.135 0.000 0.993 245 L CA -1.518 53.420 54.840 0.163 0.000 0.819 245 L CB 1.893 44.014 42.059 0.103 0.000 1.294 245 L HN -0.096 nan 8.230 nan 0.000 0.414 246 V N -0.457 119.582 119.914 0.208 0.000 2.617 246 V HA 0.107 4.227 4.120 0.000 0.000 0.304 246 V C 0.182 176.402 176.094 0.209 0.000 1.040 246 V CA -0.297 62.108 62.300 0.174 0.000 1.149 246 V CB 0.736 32.638 31.823 0.131 0.000 0.914 246 V HN 0.936 nan 8.190 nan 0.000 0.487 247 E N 3.722 124.024 120.200 0.171 0.000 2.259 247 E HA 0.422 4.772 4.350 0.000 0.000 0.281 247 E C -0.814 175.911 176.600 0.208 0.000 1.027 247 E CA -0.948 55.549 56.400 0.161 0.000 0.838 247 E CB 1.605 31.371 29.700 0.110 0.000 1.066 247 E HN 0.836 nan 8.360 nan 0.000 0.401 248 L N 5.429 126.728 121.223 0.126 0.000 2.305 248 L HA 0.175 4.515 4.340 0.000 0.000 0.281 248 L C 0.206 177.091 176.870 0.026 0.000 1.085 248 L CA 0.224 54.995 54.840 -0.115 0.000 0.813 248 L CB 0.874 42.642 42.059 -0.485 0.000 1.157 248 L HN 0.814 nan 8.230 nan 0.000 0.436 249 L N 4.371 125.606 121.223 0.020 0.000 2.354 249 L HA 0.456 4.796 4.340 0.000 0.000 0.212 249 L C 1.005 178.105 176.870 0.383 0.000 1.091 249 L CA 0.562 55.530 54.840 0.214 0.000 0.828 249 L CB -0.225 41.951 42.059 0.196 0.000 0.973 249 L HN 0.869 nan 8.230 nan 0.000 0.461 250 G N -0.633 108.320 108.800 0.255 0.000 2.323 250 G HA2 0.284 4.244 3.960 0.000 0.000 0.291 250 G HA3 0.284 4.244 3.960 0.000 0.000 0.291 250 G C -1.887 173.182 174.900 0.281 0.000 1.278 250 G CA -0.437 44.903 45.100 0.401 0.000 0.860 250 G HN -0.046 nan 8.290 nan 0.000 0.504 251 F N -1.473 118.636 119.950 0.264 0.000 2.650 251 F HA 0.917 5.444 4.527 0.000 0.000 0.320 251 F C -0.318 175.707 175.800 0.374 0.000 1.091 251 F CA -1.242 56.888 58.000 0.216 0.000 0.962 251 F CB 2.068 41.124 39.000 0.093 0.000 1.363 251 F HN 0.678 nan 8.300 nan 0.000 0.482 252 S N -0.137 115.846 115.700 0.472 0.000 2.672 252 S HA 0.512 4.982 4.470 0.000 0.000 0.291 252 S C -0.167 174.665 174.600 0.387 0.000 1.145 252 S CA 0.039 58.434 58.200 0.324 0.000 1.013 252 S CB 1.416 64.777 63.200 0.268 0.000 1.017 252 S HN 0.964 nan 8.310 nan 0.000 0.487 253 S N 2.411 118.313 115.700 0.337 0.000 2.665 253 S HA 0.101 4.571 4.470 0.000 0.000 0.240 253 S C 0.098 174.727 174.600 0.049 0.000 1.081 253 S CA 0.080 58.350 58.200 0.118 0.000 0.887 253 S CB -0.776 62.562 63.200 0.230 0.000 0.805 253 S HN 0.802 nan 8.310 nan 0.000 0.486 254 D N 2.643 123.109 120.400 0.110 0.000 2.449 254 D HA 0.448 5.088 4.640 0.000 0.000 0.278 254 D C 0.733 177.053 176.300 0.033 0.000 1.417 254 D CA 0.878 54.925 54.000 0.078 0.000 1.192 254 D CB -0.842 40.020 40.800 0.103 0.000 1.129 254 D HN 0.735 nan 8.370 nan 0.000 0.539 255 G N 1.636 110.382 108.800 -0.091 0.000 2.555 255 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 255 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 255 G C 0.051 174.555 174.900 -0.661 0.000 1.275 255 G CA -0.442 44.507 45.100 -0.252 0.000 0.871 255 G HN 0.377 nan 8.290 nan 0.000 0.603 256 D N 0.246 120.176 120.400 -0.783 0.000 3.036 256 D HA -0.252 4.388 4.640 0.000 0.000 0.586 256 D C 0.997 176.932 176.300 -0.608 0.000 0.573 256 D CA 2.635 56.163 54.000 -0.786 0.000 1.374 256 D CB -0.789 39.380 40.800 -1.052 0.000 0.217 256 D HN 0.948 nan 8.370 nan 0.000 0.195 257 D N 0.002 120.023 120.400 -0.632 0.000 2.437 257 D HA 0.545 5.186 4.640 0.000 0.000 0.259 257 D C -0.023 176.176 176.300 -0.168 0.000 1.118 257 D CA -0.678 53.159 54.000 -0.272 0.000 1.017 257 D CB 0.478 41.198 40.800 -0.133 0.000 1.120 257 D HN 0.206 nan 8.370 nan 0.000 0.541 258 L N -0.209 120.896 121.223 -0.198 0.000 2.371 258 L HA 0.427 4.767 4.340 0.000 0.000 0.272 258 L C -0.484 176.410 176.870 0.040 0.000 1.124 258 L CA -0.472 54.201 54.840 -0.278 0.000 0.816 258 L CB 0.667 42.246 42.059 -0.800 0.000 1.129 258 L HN 0.397 nan 8.230 nan 0.000 0.448 259 C N 3.392 122.836 119.300 0.239 0.000 2.783 259 C HA 0.662 5.122 4.460 0.000 0.000 0.312 259 C C -0.268 174.948 174.990 0.376 0.000 1.182 259 C CA -0.836 58.354 59.018 0.287 0.000 1.432 259 C CB 1.734 29.610 27.740 0.226 0.000 1.933 259 C HN 0.593 nan 8.230 nan 0.000 0.473 260 L N 2.332 123.691 121.223 0.226 0.000 2.362 260 L HA 0.848 5.188 4.340 0.000 0.000 0.271 260 L C -0.721 176.028 176.870 -0.202 0.000 1.002 260 L CA -0.556 54.274 54.840 -0.017 0.000 0.818 260 L CB 1.734 43.723 42.059 -0.118 0.000 1.298 260 L HN 0.352 nan 8.230 nan 0.000 0.420 261 V N 2.149 121.830 119.914 -0.388 0.000 2.487 261 V HA 0.492 4.612 4.120 0.000 0.000 0.298 261 V C -1.033 174.820 176.094 -0.402 0.000 1.028 261 V CA -0.662 61.441 62.300 -0.329 0.000 0.860 261 V CB 1.512 33.031 31.823 -0.507 0.000 0.991 261 V HN 0.452 nan 8.190 nan 0.000 0.427 262 Y N 1.824 122.127 120.300 0.005 0.000 2.598 262 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 262 Y C 0.321 176.255 175.900 0.056 0.000 1.038 262 Y CA -1.240 56.884 58.100 0.040 0.000 1.100 262 Y CB 1.598 40.091 38.460 0.055 0.000 1.281 262 Y HN 0.342 nan 8.280 nan 0.000 0.488 263 V N 2.132 122.188 119.914 0.237 0.000 2.694 263 V HA -0.204 3.916 4.120 0.000 0.000 0.306 263 V C -0.272 175.943 176.094 0.202 0.000 1.054 263 V CA 0.095 62.497 62.300 0.170 0.000 1.161 263 V CB -0.348 31.544 31.823 0.115 0.000 0.916 263 V HN 0.683 nan 8.190 nan 0.000 0.490 264 Y N 6.013 126.338 120.300 0.040 0.000 2.377 264 Y HA 0.319 4.869 4.550 0.000 0.000 0.330 264 Y C 0.323 176.215 175.900 -0.013 0.000 1.108 264 Y CA -0.695 57.416 58.100 0.018 0.000 1.308 264 Y CB 0.785 39.254 38.460 0.015 0.000 1.216 264 Y HN 0.480 nan 8.280 nan 0.000 0.518 265 M N 9.240 128.505 119.600 -0.559 0.000 2.060 265 M HA 0.237 4.717 4.480 0.000 0.000 0.342 265 M C -2.148 173.613 176.300 -0.899 0.000 1.031 265 M CA -2.798 52.169 55.300 -0.556 0.000 0.981 265 M CB 0.595 33.005 32.600 -0.316 0.000 1.376 265 M HN 0.487 nan 8.290 nan 0.000 0.397 266 P HA -0.047 nan 4.420 nan 0.000 0.222 266 P C 0.714 177.768 177.300 -0.410 0.000 1.147 266 P CA 1.155 63.830 63.100 -0.708 0.000 0.790 266 P CB 0.339 31.854 31.700 -0.308 0.000 0.780 267 N N -0.792 117.636 118.700 -0.454 0.000 2.322 267 N HA 0.095 4.835 4.740 0.000 0.000 0.194 267 N C 1.249 176.608 175.510 -0.252 0.000 1.126 267 N CA 0.879 53.682 53.050 -0.412 0.000 0.845 267 N CB 0.075 38.028 38.487 -0.891 0.000 0.976 267 N HN 0.077 nan 8.380 nan 0.000 0.475 268 G N 1.115 109.767 108.800 -0.246 0.000 2.574 268 G HA2 -0.317 3.643 3.960 0.000 0.000 0.282 268 G HA3 -0.317 3.643 3.960 0.000 0.000 0.282 268 G C -0.025 174.802 174.900 -0.122 0.000 1.257 268 G CA 0.295 45.305 45.100 -0.151 0.000 0.956 268 G HN 0.498 nan 8.290 nan 0.000 0.560 269 S N -0.564 115.092 115.700 -0.074 0.000 2.616 269 S HA 0.556 5.026 4.470 0.000 0.000 0.277 269 S C 1.353 175.939 174.600 -0.024 0.000 1.234 269 S CA 0.276 58.439 58.200 -0.061 0.000 1.028 269 S CB 1.816 64.978 63.200 -0.062 0.000 0.988 269 S HN 1.833 nan 8.310 nan 0.000 0.522 270 L N 2.673 123.885 121.223 -0.019 0.000 2.079 270 L HA -0.001 4.339 4.340 0.000 0.000 0.210 270 L C 2.098 178.981 176.870 0.021 0.000 1.081 270 L CA 1.749 56.596 54.840 0.013 0.000 0.752 270 L CB -1.129 40.932 42.059 0.004 0.000 0.896 270 L HN 0.879 nan 8.230 nan 0.000 0.433 271 L N -0.382 120.846 121.223 0.008 0.000 2.013 271 L HA -0.261 4.079 4.340 0.000 0.000 0.212 271 L C 2.017 178.905 176.870 0.029 0.000 1.073 271 L CA 2.178 57.034 54.840 0.027 0.000 0.753 271 L CB -0.858 41.214 42.059 0.021 0.000 0.890 271 L HN 0.342 nan 8.230 nan 0.000 0.432 272 D N -1.183 119.228 120.400 0.019 0.000 2.183 272 D HA -0.089 4.551 4.640 0.000 0.000 0.203 272 D C 2.266 178.591 176.300 0.042 0.000 0.969 272 D CA 0.597 54.612 54.000 0.025 0.000 0.842 272 D CB -0.091 40.717 40.800 0.013 0.000 0.957 272 D HN 0.259 nan 8.370 nan 0.000 0.484 273 R N 0.327 120.860 120.500 0.055 0.000 2.115 273 R HA 0.072 4.412 4.340 0.000 0.000 0.226 273 R C 2.453 178.793 176.300 0.067 0.000 1.100 273 R CA 0.175 56.326 56.100 0.086 0.000 0.980 273 R CB -0.765 29.625 30.300 0.149 0.000 0.875 273 R HN 0.296 nan 8.270 nan 0.000 0.445 274 L N 1.039 122.295 121.223 0.056 0.000 2.141 274 L HA -0.118 4.222 4.340 0.000 0.000 0.209 274 L C 2.214 179.112 176.870 0.045 0.000 1.094 274 L CA 1.585 56.455 54.840 0.050 0.000 0.763 274 L CB -0.381 41.707 42.059 0.049 0.000 0.908 274 L HN 0.216 nan 8.230 nan 0.000 0.437 275 S N -2.406 113.320 115.700 0.043 0.000 2.548 275 S HA -0.053 4.417 4.470 0.000 0.000 0.215 275 S C 1.147 175.769 174.600 0.037 0.000 0.976 275 S CA 0.170 58.393 58.200 0.039 0.000 0.908 275 S CB -0.358 62.864 63.200 0.036 0.000 0.781 275 S HN 0.464 nan 8.310 nan 0.000 0.519 276 C N 0.778 120.103 119.300 0.042 0.000 4.432 276 C HA -0.135 4.325 4.460 0.000 0.000 0.294 276 C C 0.418 175.431 174.990 0.038 0.000 1.398 276 C CA -0.100 58.943 59.018 0.042 0.000 1.988 276 C CB -3.152 24.609 27.740 0.035 0.000 1.251 276 C HN 0.848 nan 8.230 nan 0.000 0.791 277 L N 1.914 123.160 121.223 0.037 0.000 2.593 277 L HA 0.223 4.563 4.340 0.000 0.000 0.287 277 L C 1.071 177.961 176.870 0.034 0.000 1.243 277 L CA 1.928 56.787 54.840 0.032 0.000 0.890 277 L CB 0.194 42.270 42.059 0.028 0.000 1.134 277 L HN 0.494 nan 8.230 nan 0.000 0.502 278 D N 3.079 123.497 120.400 0.030 0.000 3.079 278 D HA -0.209 4.431 4.640 0.000 0.000 0.214 278 D C 0.955 177.274 176.300 0.032 0.000 1.145 278 D CA 1.401 55.419 54.000 0.030 0.000 0.958 278 D CB -1.520 39.300 40.800 0.032 0.000 1.117 278 D HN 1.356 nan 8.370 nan 0.000 0.416 279 G N -0.459 108.360 108.800 0.032 0.000 2.137 279 G HA2 -0.262 3.698 3.960 0.000 0.000 0.237 279 G HA3 -0.262 3.698 3.960 0.000 0.000 0.237 279 G C 0.420 175.343 174.900 0.038 0.000 1.002 279 G CA 1.029 46.148 45.100 0.031 0.000 0.702 279 G HN 1.015 nan 8.290 nan 0.000 0.515 280 T N 0.031 114.614 114.554 0.048 0.000 2.918 280 T HA 0.581 4.931 4.350 0.000 0.000 0.302 280 T C -1.515 173.215 174.700 0.049 0.000 1.045 280 T CA -0.812 61.325 62.100 0.062 0.000 1.114 280 T CB 1.972 70.894 68.868 0.091 0.000 0.965 280 T HN 0.267 nan 8.240 nan 0.000 0.540 281 P HA 0.276 nan 4.420 nan 0.000 0.271 281 P C -2.571 174.731 177.300 0.004 0.000 1.216 281 P CA -1.372 61.738 63.100 0.016 0.000 0.776 281 P CB -0.639 31.062 31.700 0.002 0.000 0.881 282 P HA 0.061 nan 4.420 nan 0.000 0.265 282 P C -0.024 177.259 177.300 -0.028 0.000 1.187 282 P CA 0.368 63.470 63.100 0.003 0.000 0.766 282 P CB 0.253 31.961 31.700 0.013 0.000 0.820 283 L N 1.849 123.055 121.223 -0.028 0.000 2.410 283 L HA 0.116 4.456 4.340 0.000 0.000 0.273 283 L C 1.257 178.119 176.870 -0.014 0.000 1.152 283 L CA -0.226 54.569 54.840 -0.075 0.000 0.855 283 L CB 0.161 42.188 42.059 -0.053 0.000 1.129 283 L HN 0.476 nan 8.230 nan 0.000 0.463 284 S N 2.695 118.376 115.700 -0.031 0.000 2.584 284 S HA -0.034 4.436 4.470 0.000 0.000 0.270 284 S C 1.006 175.682 174.600 0.127 0.000 1.346 284 S CA -0.608 57.628 58.200 0.060 0.000 1.018 284 S CB 0.651 63.882 63.200 0.052 0.000 0.899 284 S HN 0.855 nan 8.310 nan 0.000 0.542 285 W N 2.600 123.902 121.300 0.003 0.000 2.318 285 W HA -0.273 4.388 4.660 0.000 0.000 0.313 285 W C 2.193 178.728 176.519 0.025 0.000 1.221 285 W CA 2.114 59.466 57.345 0.012 0.000 1.266 285 W CB -0.666 28.807 29.460 0.020 0.000 1.150 285 W HN 1.045 nan 8.180 nan 0.000 0.496 286 H N 0.354 119.384 119.070 -0.066 0.000 2.319 286 H HA -0.250 4.306 4.556 0.000 0.000 0.297 286 H C 2.225 177.422 175.328 -0.220 0.000 1.097 286 H CA 2.645 58.593 56.048 -0.166 0.000 1.285 286 H CB -0.454 29.276 29.762 -0.054 0.000 1.368 286 H HN 0.191 nan 8.280 nan 0.000 0.495 287 M N 0.074 119.530 119.600 -0.240 0.000 2.117 287 M HA -0.139 4.341 4.480 0.000 0.000 0.262 287 M C 2.681 178.811 176.300 -0.282 0.000 1.065 287 M CA 1.480 56.616 55.300 -0.273 0.000 1.114 287 M CB -0.149 32.318 32.600 -0.222 0.000 1.361 287 M HN 0.195 nan 8.290 nan 0.000 0.408 288 R N -0.397 119.924 120.500 -0.297 0.000 2.096 288 R HA -0.109 4.231 4.340 0.000 0.000 0.235 288 R C 2.333 178.357 176.300 -0.459 0.000 1.127 288 R CA 1.501 57.409 56.100 -0.320 0.000 0.968 288 R CB -0.788 29.348 30.300 -0.273 0.000 0.861 288 R HN 0.441 nan 8.270 nan 0.000 0.440 289 C N 0.886 119.773 119.300 -0.689 0.000 2.429 289 C HA -0.098 4.362 4.460 0.000 0.000 0.277 289 C C 2.635 177.424 174.990 -0.334 0.000 1.262 289 C CA 0.700 59.373 59.018 -0.574 0.000 1.733 289 C CB -0.652 26.718 27.740 -0.616 0.000 2.010 289 C HN 0.512 nan 8.230 nan 0.000 0.483 290 K N 0.926 121.120 120.400 -0.344 0.000 2.057 290 K HA -0.135 4.185 4.320 0.000 0.000 0.207 290 K C 1.789 178.312 176.600 -0.129 0.000 1.049 290 K CA 1.653 57.805 56.287 -0.225 0.000 0.931 290 K CB -0.299 32.046 32.500 -0.257 0.000 0.714 290 K HN 0.460 nan 8.250 nan 0.000 0.440 291 I N 1.265 121.760 120.570 -0.124 0.000 2.179 291 I HA -0.258 3.912 4.170 0.000 0.000 0.242 291 I C 2.598 178.711 176.117 -0.007 0.000 1.088 291 I CA 1.203 62.473 61.300 -0.049 0.000 1.357 291 I CB -0.429 37.552 38.000 -0.033 0.000 1.051 291 I HN 0.324 nan 8.210 nan 0.000 0.409 292 A N 0.315 123.114 122.820 -0.036 0.000 1.865 292 A HA -0.303 4.017 4.320 0.000 0.000 0.217 292 A C 2.254 179.926 177.584 0.147 0.000 1.191 292 A CA 1.922 53.997 52.037 0.063 0.000 0.623 292 A CB -0.816 18.150 19.000 -0.058 0.000 0.826 292 A HN 0.479 nan 8.150 nan 0.000 0.444 293 Q N -0.886 118.930 119.800 0.026 0.000 2.096 293 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 293 Q C 2.252 178.260 176.000 0.013 0.000 0.982 293 Q CA 1.300 57.114 55.803 0.019 0.000 0.850 293 Q CB -0.520 28.203 28.738 -0.026 0.000 0.901 293 Q HN 0.701 nan 8.270 nan 0.000 0.422 294 G N 0.830 109.632 108.800 0.004 0.000 2.459 294 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 294 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 294 G C 1.517 176.419 174.900 0.002 0.000 1.183 294 G CA 0.982 46.088 45.100 0.009 0.000 0.776 294 G HN 0.438 nan 8.290 nan 0.000 0.552 295 A N 1.154 123.983 122.820 0.015 0.000 1.908 295 A HA 0.207 4.527 4.320 0.000 0.000 0.218 295 A C 2.829 180.255 177.584 -0.264 0.000 1.181 295 A CA 2.433 54.452 52.037 -0.030 0.000 0.627 295 A CB -0.831 18.265 19.000 0.159 0.000 0.818 295 A HN 0.866 nan 8.150 nan 0.000 0.445 296 A N 0.314 122.948 122.820 -0.310 0.000 1.902 296 A HA -0.204 4.116 4.320 0.000 0.000 0.217 296 A C 1.899 179.322 177.584 -0.267 0.000 1.181 296 A CA 1.799 53.554 52.037 -0.470 0.000 0.623 296 A CB -0.650 18.213 19.000 -0.228 0.000 0.818 296 A HN 0.558 nan 8.150 nan 0.000 0.443 297 N N 0.359 118.984 118.700 -0.126 0.000 2.104 297 N HA -0.124 4.616 4.740 0.000 0.000 0.190 297 N C 1.824 177.226 175.510 -0.180 0.000 1.024 297 N CA 1.538 54.549 53.050 -0.065 0.000 0.853 297 N CB -0.914 37.628 38.487 0.091 0.000 1.008 297 N HN 0.482 nan 8.380 nan 0.000 0.424 298 G N 1.425 110.139 108.800 -0.143 0.000 2.433 298 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 298 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 298 G C 1.653 176.450 174.900 -0.171 0.000 1.186 298 G CA 0.539 45.548 45.100 -0.151 0.000 0.779 298 G HN 0.279 nan 8.290 nan 0.000 0.543 299 I N 1.041 121.445 120.570 -0.275 0.000 2.264 299 I HA -0.210 3.961 4.170 0.000 0.000 0.248 299 I C 2.564 178.432 176.117 -0.415 0.000 1.111 299 I CA 1.391 62.450 61.300 -0.401 0.000 1.382 299 I CB -0.322 37.328 38.000 -0.584 0.000 1.060 299 I HN 0.205 nan 8.210 nan 0.000 0.418 300 N N 1.170 119.692 118.700 -0.297 0.000 2.104 300 N HA -0.285 4.455 4.740 0.000 0.000 0.190 300 N C 1.870 177.303 175.510 -0.128 0.000 1.024 300 N CA 1.591 54.528 53.050 -0.188 0.000 0.853 300 N CB -0.331 38.079 38.487 -0.127 0.000 1.008 300 N HN 0.304 nan 8.380 nan 0.000 0.424 301 F N 0.644 120.411 119.950 -0.305 0.000 2.134 301 F HA -0.024 4.503 4.527 0.000 0.000 0.299 301 F C 1.855 177.578 175.800 -0.129 0.000 1.097 301 F CA 1.142 58.980 58.000 -0.271 0.000 1.264 301 F CB -0.220 38.462 39.000 -0.529 0.000 1.001 301 F HN 0.066 nan 8.300 nan 0.000 0.479 302 L N -0.630 120.627 121.223 0.057 0.000 2.012 302 L HA -0.280 4.060 4.340 0.000 0.000 0.210 302 L C 2.534 179.486 176.870 0.137 0.000 1.073 302 L CA 1.435 56.348 54.840 0.122 0.000 0.748 302 L CB -1.045 41.149 42.059 0.225 0.000 0.891 302 L HN 0.159 nan 8.230 nan 0.000 0.431 303 H N -0.436 118.595 119.070 -0.065 0.000 2.423 303 H HA -0.111 4.445 4.556 0.000 0.000 0.297 303 H C 2.161 177.332 175.328 -0.262 0.000 1.075 303 H CA 0.898 56.878 56.048 -0.112 0.000 1.342 303 H CB -0.112 29.600 29.762 -0.082 0.000 1.395 303 H HN 0.364 nan 8.280 nan 0.000 0.530 304 E N 0.105 120.203 120.200 -0.171 0.000 2.204 304 E HA -0.131 4.219 4.350 0.000 0.000 0.195 304 E C 0.596 176.913 176.600 -0.472 0.000 0.990 304 E CA 0.968 57.178 56.400 -0.315 0.000 0.821 304 E CB 0.035 29.552 29.700 -0.306 0.000 0.750 304 E HN 0.435 nan 8.360 nan 0.000 0.477 305 N N -0.687 117.780 118.700 -0.387 0.000 2.273 305 N HA 0.086 4.826 4.740 0.000 0.000 0.231 305 N C -1.111 174.380 175.510 -0.033 0.000 1.134 305 N CA 0.015 52.937 53.050 -0.213 0.000 0.856 305 N CB 0.420 38.783 38.487 -0.206 0.000 1.068 305 N HN 0.138 nan 8.380 nan 0.000 0.510 306 H N -1.891 117.150 119.070 -0.047 0.000 2.791 306 H HA -0.191 4.365 4.556 0.000 0.000 0.302 306 H C -0.764 174.404 175.328 -0.267 0.000 1.198 306 H CA 0.665 56.630 56.048 -0.139 0.000 1.145 306 H CB -2.263 27.398 29.762 -0.168 0.000 1.385 306 H HN 0.470 nan 8.280 nan 0.000 0.409 307 H N -0.457 118.660 119.070 0.080 0.000 2.457 307 H HA 0.574 5.130 4.556 0.000 0.000 0.335 307 H C 0.305 175.746 175.328 0.188 0.000 1.115 307 H CA -0.578 55.545 56.048 0.126 0.000 1.219 307 H CB 1.134 30.971 29.762 0.125 0.000 1.471 307 H HN 0.201 nan 8.280 nan 0.000 0.491 308 I N 2.042 122.761 120.570 0.249 0.000 2.389 308 I HA 0.087 4.257 4.170 0.000 0.000 0.288 308 I C 0.910 177.196 176.117 0.281 0.000 0.999 308 I CA -0.341 61.106 61.300 0.245 0.000 1.129 308 I CB 1.571 39.637 38.000 0.111 0.000 1.288 308 I HN 0.777 nan 8.210 nan 0.000 0.444 309 H N 6.634 125.844 119.070 0.234 0.000 2.326 309 H HA 0.013 4.569 4.556 0.000 0.000 0.301 309 H C 0.962 176.343 175.328 0.088 0.000 1.081 309 H CA 1.911 58.055 56.048 0.160 0.000 1.334 309 H CB 0.317 30.131 29.762 0.086 0.000 1.385 309 H HN 0.567 nan 8.280 nan 0.000 0.504 310 R N -1.454 119.191 120.500 0.241 0.000 3.922 310 R HA -0.183 4.157 4.340 0.000 0.000 0.447 310 R C -0.569 175.824 176.300 0.154 0.000 1.035 310 R CA 1.116 57.304 56.100 0.147 0.000 1.289 310 R CB -2.001 28.341 30.300 0.069 0.000 1.906 310 R HN 0.426 nan 8.270 nan 0.000 0.540 311 D N 0.379 120.989 120.400 0.351 0.000 2.992 311 D HA 0.218 4.858 4.640 0.000 0.000 0.372 311 D C -0.464 175.895 176.300 0.098 0.000 1.374 311 D CA -0.317 53.796 54.000 0.190 0.000 0.769 311 D CB 0.304 41.128 40.800 0.041 0.000 1.215 311 D HN 0.032 nan 8.370 nan 0.000 0.473 312 I N 2.581 123.142 120.570 -0.016 0.000 2.517 312 I HA 0.148 4.318 4.170 0.000 0.000 0.285 312 I C 0.694 176.650 176.117 -0.267 0.000 1.106 312 I CA 0.541 61.701 61.300 -0.233 0.000 1.402 312 I CB -0.186 37.748 38.000 -0.108 0.000 1.399 312 I HN 0.247 nan 8.210 nan 0.000 0.535 313 K N 2.750 122.914 120.400 -0.393 0.000 2.660 313 K HA 0.245 4.565 4.320 0.000 0.000 0.285 313 K C 0.201 176.575 176.600 -0.376 0.000 0.997 313 K CA -0.492 55.352 56.287 -0.737 0.000 0.861 313 K CB 0.792 32.465 32.500 -1.378 0.000 1.469 313 K HN 0.310 nan 8.250 nan 0.000 0.395 314 S N 0.257 115.815 115.700 -0.236 0.000 2.402 314 S HA -0.132 4.338 4.470 0.000 0.000 0.229 314 S C 1.971 176.511 174.600 -0.099 0.000 1.021 314 S CA 0.972 59.125 58.200 -0.079 0.000 0.974 314 S CB -0.482 62.733 63.200 0.026 0.000 0.800 314 S HN 0.689 nan 8.310 nan 0.000 0.484 315 A N 1.903 124.644 122.820 -0.131 0.000 2.178 315 A HA 0.056 4.376 4.320 0.000 0.000 0.218 315 A C 1.776 179.274 177.584 -0.143 0.000 1.157 315 A CA 1.191 53.160 52.037 -0.113 0.000 0.689 315 A CB -0.468 18.474 19.000 -0.098 0.000 0.787 315 A HN 0.523 nan 8.150 nan 0.000 0.465 316 N N -0.821 117.769 118.700 -0.183 0.000 2.203 316 N HA 0.263 5.003 4.740 0.000 0.000 0.207 316 N C -0.541 174.856 175.510 -0.189 0.000 1.130 316 N CA 0.107 53.041 53.050 -0.193 0.000 0.861 316 N CB 0.379 38.741 38.487 -0.208 0.000 1.005 316 N HN 0.409 nan 8.380 nan 0.000 0.507 317 I N 1.626 122.108 120.570 -0.147 0.000 2.328 317 I HA 0.248 4.418 4.170 0.000 0.000 0.287 317 I C -0.101 175.960 176.117 -0.094 0.000 1.012 317 I CA -0.400 60.834 61.300 -0.110 0.000 1.195 317 I CB 1.096 39.056 38.000 -0.066 0.000 1.350 317 I HN -0.263 nan 8.210 nan 0.000 0.464 318 L N 6.683 127.845 121.223 -0.102 0.000 2.400 318 L HA 0.608 4.948 4.340 0.000 0.000 0.264 318 L C -0.560 176.240 176.870 -0.116 0.000 1.061 318 L CA -0.893 53.878 54.840 -0.116 0.000 0.799 318 L CB 1.257 43.233 42.059 -0.139 0.000 1.240 318 L HN 0.412 nan 8.230 nan 0.000 0.461 319 L N 1.058 122.178 121.223 -0.173 0.000 2.441 319 L HA 0.318 4.658 4.340 0.000 0.000 0.270 319 L C -0.830 175.836 176.870 -0.341 0.000 0.973 319 L CA -0.814 53.893 54.840 -0.221 0.000 0.842 319 L CB 1.776 43.701 42.059 -0.222 0.000 1.239 319 L HN 0.627 nan 8.230 nan 0.000 0.406 320 D N 1.213 121.443 120.400 -0.284 0.000 2.469 320 D HA 0.053 4.693 4.640 0.000 0.000 0.278 320 D C 0.701 176.782 176.300 -0.364 0.000 1.231 320 D CA -0.306 53.523 54.000 -0.285 0.000 1.075 320 D CB 0.700 41.401 40.800 -0.163 0.000 1.121 320 D HN 0.404 nan 8.370 nan 0.000 0.571 321 E N -1.197 118.860 120.200 -0.238 0.000 2.338 321 E HA 0.066 4.416 4.350 0.000 0.000 0.197 321 E C 1.119 177.668 176.600 -0.085 0.000 1.007 321 E CA 1.252 57.545 56.400 -0.178 0.000 0.849 321 E CB -0.216 29.437 29.700 -0.079 0.000 0.774 321 E HN 0.492 nan 8.360 nan 0.000 0.506 322 A N -0.573 122.215 122.820 -0.053 0.000 2.430 322 A HA 0.255 4.575 4.320 0.000 0.000 0.243 322 A C -0.082 177.621 177.584 0.200 0.000 1.254 322 A CA -0.461 51.623 52.037 0.079 0.000 0.914 322 A CB -0.385 18.640 19.000 0.041 0.000 0.998 322 A HN 0.258 nan 8.150 nan 0.000 0.515 323 F N -0.407 119.517 119.950 -0.044 0.000 3.093 323 F HA -0.187 4.340 4.527 0.000 0.000 0.287 323 F C 0.538 176.302 175.800 -0.060 0.000 0.882 323 F CA 0.971 58.940 58.000 -0.052 0.000 1.063 323 F CB -2.453 36.520 39.000 -0.046 0.000 1.097 323 F HN 0.119 nan 8.300 nan 0.000 0.604 324 T N 0.768 115.336 114.554 0.023 0.000 2.832 324 T HA 0.626 4.976 4.350 0.000 0.000 0.296 324 T C 0.564 175.252 174.700 -0.021 0.000 0.968 324 T CA 0.139 62.238 62.100 -0.001 0.000 1.107 324 T CB 1.200 70.052 68.868 -0.026 0.000 0.916 324 T HN 0.491 nan 8.240 nan 0.000 0.517 325 A N 4.496 127.311 122.820 -0.008 0.000 2.454 325 A HA 0.419 4.739 4.320 0.000 0.000 0.260 325 A C 0.236 177.811 177.584 -0.015 0.000 1.106 325 A CA -0.224 51.806 52.037 -0.012 0.000 0.780 325 A CB 0.166 19.169 19.000 0.005 0.000 1.044 325 A HN 0.609 nan 8.150 nan 0.000 0.498 326 K N 3.800 124.183 120.400 -0.029 0.000 2.535 326 K HA 0.375 4.695 4.320 0.000 0.000 0.253 326 K C -1.061 175.527 176.600 -0.019 0.000 0.953 326 K CA -0.219 56.063 56.287 -0.010 0.000 0.863 326 K CB 1.673 34.158 32.500 -0.024 0.000 1.111 326 K HN 0.650 nan 8.250 nan 0.000 0.431 327 I N 2.266 122.846 120.570 0.018 0.000 2.496 327 I HA -0.018 4.152 4.170 0.000 0.000 0.285 327 I C 0.990 177.087 176.117 -0.034 0.000 1.080 327 I CA 0.523 61.794 61.300 -0.048 0.000 1.404 327 I CB 0.791 38.768 38.000 -0.038 0.000 1.403 327 I HN 0.647 nan 8.210 nan 0.000 0.539 328 S N 3.417 118.964 115.700 -0.255 0.000 2.745 328 S HA 0.600 5.070 4.470 0.000 0.000 0.306 328 S C -0.609 173.626 174.600 -0.609 0.000 1.137 328 S CA -0.729 57.259 58.200 -0.354 0.000 0.900 328 S CB 1.741 64.792 63.200 -0.249 0.000 1.176 328 S HN 0.711 nan 8.310 nan 0.000 0.520 329 D N -0.472 119.608 120.400 -0.532 0.000 3.515 329 D HA -0.137 4.503 4.640 0.000 0.000 0.247 329 D C -0.698 175.226 176.300 -0.627 0.000 1.084 329 D CA 0.438 54.192 54.000 -0.411 0.000 1.030 329 D CB -1.596 39.035 40.800 -0.280 0.000 0.946 329 D HN 0.496 nan 8.370 nan 0.000 0.420 330 F N 0.151 120.048 119.950 -0.088 0.000 2.678 330 F HA 0.361 4.888 4.527 0.000 0.000 0.305 330 F C 2.408 178.182 175.800 -0.044 0.000 1.090 330 F CA 0.093 58.023 58.000 -0.116 0.000 1.272 330 F CB 0.268 39.257 39.000 -0.018 0.000 1.060 330 F HN 0.357 nan 8.300 nan 0.000 0.576 331 G N 1.054 109.921 108.800 0.112 0.000 2.547 331 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 331 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 331 G C 1.695 176.727 174.900 0.220 0.000 1.140 331 G CA 1.215 46.425 45.100 0.184 0.000 0.760 331 G HN 0.379 nan 8.290 nan 0.000 0.583 332 L N 0.629 121.893 121.223 0.068 0.000 2.162 332 L HA 0.268 4.608 4.340 0.000 0.000 0.205 332 L C 2.127 179.041 176.870 0.072 0.000 1.086 332 L CA 0.092 54.986 54.840 0.091 0.000 0.778 332 L CB -0.465 41.585 42.059 -0.014 0.000 0.928 332 L HN 0.269 nan 8.230 nan 0.000 0.446 333 A N 1.304 124.141 122.820 0.028 0.000 2.600 333 A HA -0.037 4.283 4.320 0.000 0.000 0.244 333 A C 0.522 178.203 177.584 0.161 0.000 1.016 333 A CA 0.402 52.499 52.037 0.100 0.000 0.778 333 A CB -0.066 19.056 19.000 0.204 0.000 0.920 333 A HN 0.187 nan 8.150 nan 0.000 0.513 334 R N 0.778 121.363 120.500 0.142 0.000 2.611 334 R HA 0.805 5.145 4.340 0.000 0.000 0.243 334 R C 0.101 176.448 176.300 0.078 0.000 1.260 334 R CA 0.340 56.500 56.100 0.101 0.000 1.095 334 R CB 0.454 30.787 30.300 0.055 0.000 1.259 334 R HN 1.351 nan 8.270 nan 0.000 0.575 335 A N -0.459 122.331 122.820 -0.049 0.000 2.583 335 A HA 0.395 4.715 4.320 0.000 0.000 0.298 335 A C -0.853 176.640 177.584 -0.152 0.000 1.055 335 A CA -0.388 51.498 52.037 -0.251 0.000 0.714 335 A CB 1.361 20.170 19.000 -0.318 0.000 1.277 335 A HN 0.500 nan 8.150 nan 0.000 0.406 342 T N 0.789 115.335 114.554 -0.013 0.000 2.782 342 T HA 0.684 5.034 4.350 0.000 0.000 0.298 342 T C -0.258 174.435 174.700 -0.011 0.000 0.944 342 T CA -0.338 61.755 62.100 -0.011 0.000 1.001 342 T CB 1.066 69.928 68.868 -0.010 0.000 0.932 342 T HN 0.231 nan 8.240 nan 0.000 0.524 343 V N 4.210 124.119 119.914 -0.008 0.000 2.612 343 V HA 0.493 4.614 4.120 0.000 0.000 0.301 343 V C -0.394 175.699 176.094 -0.001 0.000 1.059 343 V CA -0.885 61.412 62.300 -0.005 0.000 0.886 343 V CB 1.625 33.445 31.823 -0.005 0.000 1.007 343 V HN 0.767 nan 8.190 nan 0.000 0.426 347 R N 1.840 122.354 120.500 0.024 0.000 2.337 347 R HA 0.546 4.886 4.340 0.000 0.000 0.319 347 R C -1.459 174.863 176.300 0.038 0.000 0.954 347 R CA -0.359 55.759 56.100 0.030 0.000 0.840 347 R CB 0.324 30.645 30.300 0.036 0.000 1.164 347 R HN 0.276 nan 8.270 nan 0.000 0.472 348 I N 4.729 125.317 120.570 0.031 0.000 2.710 348 I HA -0.018 4.152 4.170 0.000 0.000 0.286 348 I C 0.475 176.617 176.117 0.041 0.000 1.181 348 I CA 0.382 61.701 61.300 0.032 0.000 1.430 348 I CB 0.916 38.929 38.000 0.022 0.000 1.367 348 I HN 0.365 nan 8.210 nan 0.000 0.577 349 V N 2.409 122.350 119.914 0.045 0.000 3.141 349 V HA 1.109 5.229 4.120 0.000 0.000 0.312 349 V C 0.110 176.225 176.094 0.034 0.000 1.157 349 V CA -0.101 62.226 62.300 0.044 0.000 1.041 349 V CB 1.143 33.004 31.823 0.064 0.000 1.071 349 V HN 1.229 nan 8.190 nan 0.000 0.441 350 G N 0.682 109.493 108.800 0.018 0.000 2.318 350 G HA2 0.299 4.259 3.960 0.000 0.000 0.367 350 G HA3 0.299 4.259 3.960 0.000 0.000 0.367 350 G C -0.578 174.342 174.900 0.034 0.000 1.260 350 G CA -0.194 44.921 45.100 0.024 0.000 1.055 350 G HN 1.331 nan 8.290 nan 0.000 0.484 351 T N 0.940 115.539 114.554 0.074 0.000 2.809 351 T HA 0.560 4.910 4.350 0.000 0.000 0.284 351 T C 1.512 176.324 174.700 0.186 0.000 0.992 351 T CA 0.401 62.578 62.100 0.127 0.000 0.957 351 T CB 1.475 70.429 68.868 0.143 0.000 0.942 351 T HN 0.755 nan 8.240 nan 0.000 0.439 352 T N 2.631 117.254 114.554 0.116 0.000 2.665 352 T HA -0.195 4.155 4.350 0.000 0.000 0.268 352 T C 2.360 177.102 174.700 0.069 0.000 1.035 352 T CA 1.591 63.736 62.100 0.075 0.000 1.151 352 T CB -0.309 68.582 68.868 0.037 0.000 0.862 352 T HN 0.728 nan 8.240 nan 0.000 0.438 353 A N -0.015 122.829 122.820 0.041 0.000 2.070 353 A HA -0.040 4.280 4.320 0.000 0.000 0.220 353 A C 1.742 179.186 177.584 -0.235 0.000 1.159 353 A CA 1.157 53.117 52.037 -0.128 0.000 0.656 353 A CB -0.729 18.123 19.000 -0.245 0.000 0.800 353 A HN 0.694 nan 8.150 nan 0.000 0.453 354 Y N -1.607 118.730 120.300 0.063 0.000 2.462 354 Y HA 0.347 4.897 4.550 0.000 0.000 0.253 354 Y C 0.980 176.992 175.900 0.186 0.000 1.095 354 Y CA -0.313 57.847 58.100 0.100 0.000 1.283 354 Y CB 0.060 38.559 38.460 0.065 0.000 1.138 354 Y HN 0.090 nan 8.280 nan 0.000 0.522 355 M N 1.276 121.026 119.600 0.250 0.000 2.217 355 M HA 0.267 4.747 4.480 0.000 0.000 0.352 355 M C 0.568 176.844 176.300 -0.040 0.000 1.376 355 M CA -0.397 54.985 55.300 0.136 0.000 1.107 355 M CB 0.577 33.219 32.600 0.069 0.000 1.723 355 M HN 0.190 nan 8.290 nan 0.000 0.461 356 A N 6.014 128.695 122.820 -0.231 0.000 2.507 356 A HA 0.165 4.485 4.320 0.000 0.000 0.235 356 A C -1.558 175.769 177.584 -0.428 0.000 1.070 356 A CA -1.030 50.526 52.037 -0.803 0.000 0.768 356 A CB -0.520 18.192 19.000 -0.479 0.000 1.011 356 A HN 0.626 nan 8.150 nan 0.000 0.502 357 P HA -0.221 nan 4.420 nan 0.000 0.215 357 P C 1.362 178.585 177.300 -0.129 0.000 1.157 357 P CA 1.732 64.711 63.100 -0.202 0.000 0.868 357 P CB -0.042 31.562 31.700 -0.159 0.000 0.788 358 E N 0.655 120.779 120.200 -0.126 0.000 2.110 358 E HA -0.175 4.176 4.350 0.000 0.000 0.193 358 E C 1.932 178.500 176.600 -0.052 0.000 0.988 358 E CA 1.713 58.071 56.400 -0.070 0.000 0.804 358 E CB -1.268 28.401 29.700 -0.053 0.000 0.745 358 E HN 0.141 nan 8.360 nan 0.000 0.458 359 A N 1.857 124.639 122.820 -0.062 0.000 1.908 359 A HA -0.093 4.227 4.320 0.000 0.000 0.218 359 A C 2.474 180.047 177.584 -0.018 0.000 1.181 359 A CA 1.461 53.482 52.037 -0.027 0.000 0.627 359 A CB -0.802 18.189 19.000 -0.015 0.000 0.818 359 A HN 0.278 nan 8.150 nan 0.000 0.445 360 L N -1.425 119.778 121.223 -0.033 0.000 2.465 360 L HA -0.028 4.312 4.340 0.000 0.000 0.224 360 L C 2.336 179.198 176.870 -0.013 0.000 1.145 360 L CA 0.673 55.502 54.840 -0.017 0.000 0.834 360 L CB -0.198 41.846 42.059 -0.024 0.000 0.944 360 L HN 0.285 nan 8.230 nan 0.000 0.451 361 R N -0.515 119.974 120.500 -0.019 0.000 2.334 361 R HA 0.179 4.519 4.340 0.000 0.000 0.216 361 R C 1.256 177.552 176.300 -0.006 0.000 0.905 361 R CA 0.581 56.673 56.100 -0.013 0.000 1.064 361 R CB 0.496 30.785 30.300 -0.018 0.000 1.046 361 R HN 0.344 nan 8.270 nan 0.000 0.508 362 G N 0.953 109.752 108.800 -0.002 0.000 2.179 362 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 362 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 362 G C -0.101 174.801 174.900 0.004 0.000 0.990 362 G CA -0.299 44.803 45.100 0.005 0.000 0.646 362 G HN 0.372 nan 8.290 nan 0.000 0.517 363 E N 0.221 120.419 120.200 -0.002 0.000 2.392 363 E HA 0.507 4.857 4.350 0.000 0.000 0.264 363 E C 0.246 176.849 176.600 0.005 0.000 1.024 363 E CA -0.142 56.256 56.400 -0.003 0.000 0.903 363 E CB 0.321 30.014 29.700 -0.011 0.000 0.963 363 E HN 0.348 nan 8.360 nan 0.000 0.432 364 I N 3.801 124.374 120.570 0.006 0.000 2.410 364 I HA 0.298 4.469 4.170 0.000 0.000 0.286 364 I C -0.312 175.808 176.117 0.005 0.000 1.009 364 I CA -0.355 60.953 61.300 0.013 0.000 1.111 364 I CB 1.862 39.871 38.000 0.016 0.000 1.262 364 I HN 0.404 nan 8.210 nan 0.000 0.443 365 T N 6.339 120.898 114.554 0.008 0.000 3.047 365 T HA 0.332 4.682 4.350 0.000 0.000 0.340 365 T C -2.370 172.323 174.700 -0.011 0.000 1.421 365 T CA -1.077 61.017 62.100 -0.010 0.000 1.090 365 T CB 2.069 70.931 68.868 -0.009 0.000 1.292 365 T HN 0.294 nan 8.240 nan 0.000 0.480 366 P HA 0.010 nan 4.420 nan 0.000 0.223 366 P C 0.952 178.247 177.300 -0.010 0.000 1.151 366 P CA 0.825 63.812 63.100 -0.189 0.000 0.787 366 P CB 0.139 31.472 31.700 -0.612 0.000 0.788 367 K N 0.096 120.503 120.400 0.012 0.000 2.211 367 K HA -0.058 4.262 4.320 0.000 0.000 0.204 367 K C 2.246 178.929 176.600 0.139 0.000 1.047 367 K CA 1.378 57.716 56.287 0.085 0.000 0.935 367 K CB -0.438 32.098 32.500 0.060 0.000 0.728 367 K HN 0.107 nan 8.250 nan 0.000 0.452 368 S N 1.268 117.036 115.700 0.112 0.000 2.402 368 S HA -0.110 4.360 4.470 0.000 0.000 0.229 368 S C 1.236 175.964 174.600 0.212 0.000 1.021 368 S CA 1.181 59.462 58.200 0.135 0.000 0.974 368 S CB -0.140 63.106 63.200 0.076 0.000 0.800 368 S HN 0.280 nan 8.310 nan 0.000 0.484 369 D N 1.547 122.080 120.400 0.222 0.000 2.149 369 D HA -0.005 4.635 4.640 0.000 0.000 0.201 369 D C 1.886 178.330 176.300 0.239 0.000 0.972 369 D CA 0.607 54.752 54.000 0.241 0.000 0.835 369 D CB -0.207 40.782 40.800 0.316 0.000 0.966 369 D HN 0.244 nan 8.370 nan 0.000 0.476 370 I N 0.480 121.203 120.570 0.254 0.000 2.163 370 I HA -0.283 3.887 4.170 0.000 0.000 0.243 370 I C 2.324 178.586 176.117 0.242 0.000 1.085 370 I CA 1.046 62.486 61.300 0.233 0.000 1.347 370 I CB -1.301 36.818 38.000 0.198 0.000 1.044 370 I HN 0.073 nan 8.210 nan 0.000 0.408 371 Y N 1.908 122.286 120.300 0.129 0.000 2.097 371 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 371 Y C 2.922 178.889 175.900 0.112 0.000 1.152 371 Y CA 2.291 60.449 58.100 0.098 0.000 1.136 371 Y CB -0.159 38.350 38.460 0.081 0.000 0.975 371 Y HN 0.073 nan 8.280 nan 0.000 0.498 372 S N -0.013 115.898 115.700 0.351 0.000 2.399 372 S HA -0.214 4.256 4.470 0.000 0.000 0.231 372 S C 1.788 176.520 174.600 0.218 0.000 1.022 372 S CA 1.317 59.695 58.200 0.297 0.000 0.983 372 S CB -0.787 62.575 63.200 0.270 0.000 0.803 372 S HN 0.595 nan 8.310 nan 0.000 0.480 373 F N 2.292 122.261 119.950 0.031 0.000 2.186 373 F HA -0.034 4.494 4.527 0.000 0.000 0.299 373 F C 2.315 178.087 175.800 -0.047 0.000 1.090 373 F CA 0.940 58.929 58.000 -0.018 0.000 1.307 373 F CB -0.532 38.447 39.000 -0.034 0.000 1.019 373 F HN 0.283 nan 8.300 nan 0.000 0.489 374 G N -0.126 108.599 108.800 -0.124 0.000 2.442 374 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 374 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 374 G C 1.627 176.356 174.900 -0.286 0.000 1.141 374 G CA 1.202 46.131 45.100 -0.285 0.000 0.763 374 G HN 0.317 nan 8.290 nan 0.000 0.554 375 V N 0.592 120.385 119.914 -0.202 0.000 2.307 375 V HA -0.168 3.952 4.120 0.000 0.000 0.245 375 V C 3.025 179.079 176.094 -0.067 0.000 1.045 375 V CA 1.456 63.676 62.300 -0.134 0.000 1.024 375 V CB -0.556 31.228 31.823 -0.065 0.000 0.651 375 V HN 0.248 nan 8.190 nan 0.000 0.449 376 V N 0.122 120.030 119.914 -0.010 0.000 2.282 376 V HA -0.315 3.805 4.120 0.000 0.000 0.249 376 V C 2.390 178.365 176.094 -0.199 0.000 1.057 376 V CA 2.187 64.453 62.300 -0.057 0.000 1.032 376 V CB -0.720 31.048 31.823 -0.093 0.000 0.645 376 V HN 0.456 nan 8.190 nan 0.000 0.447 377 L N -0.751 120.235 121.223 -0.395 0.000 2.081 377 L HA -0.234 4.106 4.340 0.000 0.000 0.212 377 L C 2.421 179.219 176.870 -0.119 0.000 1.080 377 L CA 1.593 56.242 54.840 -0.319 0.000 0.754 377 L CB -0.601 41.211 42.059 -0.412 0.000 0.893 377 L HN 0.336 nan 8.230 nan 0.000 0.433 378 L N -0.752 120.406 121.223 -0.109 0.000 2.093 378 L HA -0.174 4.166 4.340 0.000 0.000 0.208 378 L C 2.487 179.347 176.870 -0.016 0.000 1.085 378 L CA 1.166 55.984 54.840 -0.037 0.000 0.755 378 L CB -0.585 41.431 42.059 -0.072 0.000 0.904 378 L HN 0.295 nan 8.230 nan 0.000 0.435 379 E N 0.563 120.746 120.200 -0.028 0.000 2.085 379 E HA -0.234 4.116 4.350 0.000 0.000 0.194 379 E C 2.277 178.897 176.600 0.034 0.000 0.994 379 E CA 1.281 57.685 56.400 0.006 0.000 0.801 379 E CB -0.124 29.595 29.700 0.032 0.000 0.743 379 E HN 0.475 nan 8.360 nan 0.000 0.453 380 I N 0.802 121.388 120.570 0.027 0.000 2.179 380 I HA -0.281 3.889 4.170 0.000 0.000 0.242 380 I C 2.333 178.555 176.117 0.174 0.000 1.088 380 I CA 1.094 62.433 61.300 0.065 0.000 1.357 380 I CB -0.174 37.828 38.000 0.004 0.000 1.051 380 I HN 0.104 nan 8.210 nan 0.000 0.409 381 I N 0.333 121.016 120.570 0.188 0.000 2.226 381 I HA -0.274 3.896 4.170 0.000 0.000 0.245 381 I C 2.479 178.665 176.117 0.114 0.000 1.100 381 I CA 2.055 63.485 61.300 0.216 0.000 1.374 381 I CB -0.420 37.680 38.000 0.168 0.000 1.057 381 I HN 0.404 nan 8.210 nan 0.000 0.413 382 T N -3.401 111.206 114.554 0.087 0.000 2.990 382 T HA 0.300 4.650 4.350 0.000 0.000 0.249 382 T C 1.648 176.388 174.700 0.067 0.000 1.039 382 T CA 0.467 62.611 62.100 0.074 0.000 1.036 382 T CB 0.660 69.564 68.868 0.059 0.000 0.994 382 T HN 0.445 nan 8.240 nan 0.000 0.489 383 G N 1.628 110.466 108.800 0.065 0.000 2.168 383 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 383 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 383 G C -0.080 174.847 174.900 0.043 0.000 0.977 383 G CA 0.443 45.577 45.100 0.056 0.000 0.659 383 G HN 0.656 nan 8.290 nan 0.000 0.533 384 L N 1.866 123.110 121.223 0.034 0.000 2.307 384 L HA 0.486 4.826 4.340 0.000 0.000 0.282 384 L C -1.587 175.283 176.870 0.001 0.000 1.051 384 L CA -2.383 52.467 54.840 0.018 0.000 0.804 384 L CB 1.276 43.338 42.059 0.006 0.000 1.197 384 L HN -0.096 nan 8.230 nan 0.000 0.431 385 P HA 0.055 nan 4.420 nan 0.000 0.272 385 P C 0.282 177.537 177.300 -0.073 0.000 1.223 385 P CA -0.309 62.790 63.100 -0.002 0.000 0.784 385 P CB 1.024 32.735 31.700 0.018 0.000 0.923 386 A N 2.661 125.388 122.820 -0.155 0.000 1.903 386 A HA -0.118 4.202 4.320 0.000 0.000 0.219 386 A C 1.070 178.513 177.584 -0.236 0.000 1.191 386 A CA 1.881 53.708 52.037 -0.350 0.000 0.638 386 A CB -0.834 17.617 19.000 -0.914 0.000 0.823 386 A HN 0.472 nan 8.150 nan 0.000 0.451 387 V N 0.047 119.867 119.914 -0.156 0.000 2.656 387 V HA 0.594 4.714 4.120 0.000 0.000 0.307 387 V C -2.072 173.987 176.094 -0.059 0.000 1.051 387 V CA -0.660 61.581 62.300 -0.099 0.000 0.893 387 V CB 1.956 33.728 31.823 -0.084 0.000 0.999 387 V HN 0.428 nan 8.190 nan 0.000 0.426 388 D N 3.532 123.898 120.400 -0.058 0.000 2.602 388 D HA 0.360 5.000 4.640 0.000 0.000 0.245 388 D C 0.555 176.804 176.300 -0.084 0.000 1.325 388 D CA -0.356 53.617 54.000 -0.045 0.000 0.952 388 D CB 2.289 43.083 40.800 -0.009 0.000 1.317 388 D HN 0.534 nan 8.370 nan 0.000 0.577 389 E N 0.928 121.028 120.200 -0.166 0.000 2.209 389 E HA -0.131 4.219 4.350 0.000 0.000 0.196 389 E C 0.730 177.091 176.600 -0.400 0.000 0.993 389 E CA 1.241 57.455 56.400 -0.309 0.000 0.819 389 E CB 0.002 29.426 29.700 -0.460 0.000 0.745 389 E HN 0.487 nan 8.360 nan 0.000 0.477 390 H N -0.823 118.249 119.070 0.002 0.000 2.505 390 H HA 0.292 4.848 4.556 0.000 0.000 0.286 390 H C 0.136 175.468 175.328 0.006 0.000 1.072 390 H CA -0.084 55.967 56.048 0.004 0.000 1.141 390 H CB 0.193 29.958 29.762 0.006 0.000 1.550 390 H HN -0.030 nan 8.280 nan 0.000 0.547 391 R N 1.124 121.662 120.500 0.064 0.000 2.720 391 R HA 0.284 4.624 4.340 0.000 0.000 0.272 391 R C -0.877 175.442 176.300 0.031 0.000 0.991 391 R CA -0.602 55.528 56.100 0.049 0.000 1.010 391 R CB 1.477 31.793 30.300 0.027 0.000 1.141 391 R HN -0.024 nan 8.270 nan 0.000 0.494 392 E N 3.624 123.846 120.200 0.036 0.000 2.220 392 E HA 0.356 4.706 4.350 0.000 0.000 0.256 392 E C -2.353 174.267 176.600 0.033 0.000 0.881 392 E CA -2.131 54.285 56.400 0.028 0.000 0.766 392 E CB 1.241 30.961 29.700 0.033 0.000 1.187 392 E HN 0.383 nan 8.360 nan 0.000 0.419 393 P HA 0.176 nan 4.420 nan 0.000 0.276 393 P C 0.009 177.294 177.300 -0.025 0.000 1.244 393 P CA -0.252 62.841 63.100 -0.011 0.000 0.801 393 P CB 1.152 32.838 31.700 -0.024 0.000 1.006 394 Q N -0.255 119.526 119.800 -0.032 0.000 2.224 394 Q HA 0.041 4.382 4.340 0.000 0.000 0.203 394 Q C 0.291 176.252 176.000 -0.065 0.000 0.970 394 Q CA 0.855 56.630 55.803 -0.047 0.000 0.865 394 Q CB -0.103 28.604 28.738 -0.052 0.000 0.922 394 Q HN 0.418 nan 8.270 nan 0.000 0.445 395 L N 0.787 121.968 121.223 -0.070 0.000 2.313 395 L HA 0.132 4.472 4.340 0.000 0.000 0.283 395 L C 0.583 177.386 176.870 -0.112 0.000 1.013 395 L CA -0.507 54.277 54.840 -0.093 0.000 0.816 395 L CB 1.322 43.336 42.059 -0.075 0.000 1.236 395 L HN 0.084 nan 8.230 nan 0.000 0.419 396 L N 3.286 124.422 121.223 -0.146 0.000 2.127 396 L HA -0.168 4.172 4.340 0.000 0.000 0.211 396 L C 2.011 178.787 176.870 -0.157 0.000 1.089 396 L CA 1.761 56.501 54.840 -0.167 0.000 0.757 396 L CB -0.366 41.587 42.059 -0.177 0.000 0.899 396 L HN 0.631 nan 8.230 nan 0.000 0.434 397 L N -0.692 120.452 121.223 -0.131 0.000 2.013 397 L HA -0.297 4.043 4.340 0.000 0.000 0.212 397 L C 2.108 178.938 176.870 -0.068 0.000 1.073 397 L CA 1.665 56.452 54.840 -0.088 0.000 0.753 397 L CB -0.773 41.267 42.059 -0.032 0.000 0.890 397 L HN 0.315 nan 8.230 nan 0.000 0.432 398 D N -0.233 120.127 120.400 -0.066 0.000 2.264 398 D HA -0.108 4.532 4.640 0.000 0.000 0.208 398 D C 2.181 178.437 176.300 -0.073 0.000 0.966 398 D CA 1.030 55.001 54.000 -0.049 0.000 0.864 398 D CB 0.008 40.785 40.800 -0.039 0.000 0.933 398 D HN 0.401 nan 8.370 nan 0.000 0.499 399 I N 0.564 121.050 120.570 -0.139 0.000 2.546 399 I HA -0.154 4.016 4.170 0.000 0.000 0.255 399 I C 2.405 178.416 176.117 -0.177 0.000 1.163 399 I CA 0.545 61.698 61.300 -0.246 0.000 1.457 399 I CB -0.079 37.619 38.000 -0.503 0.000 1.092 399 I HN -0.112 nan 8.210 nan 0.000 0.434 400 K N 1.513 121.855 120.400 -0.096 0.000 2.097 400 K HA -0.193 4.127 4.320 0.000 0.000 0.205 400 K C 1.734 178.355 176.600 0.034 0.000 1.050 400 K CA 1.605 57.894 56.287 0.003 0.000 0.938 400 K CB 0.111 32.601 32.500 -0.017 0.000 0.718 400 K HN 0.192 nan 8.250 nan 0.000 0.442 401 E N 0.896 121.102 120.200 0.009 0.000 2.152 401 E HA -0.097 4.253 4.350 0.000 0.000 0.192 401 E C 1.729 178.348 176.600 0.032 0.000 0.983 401 E CA 0.991 57.407 56.400 0.027 0.000 0.818 401 E CB 0.111 29.823 29.700 0.020 0.000 0.758 401 E HN 0.377 nan 8.360 nan 0.000 0.467 402 E N 0.039 120.253 120.200 0.024 0.000 2.118 402 E HA -0.190 4.161 4.350 0.000 0.000 0.195 402 E C 1.702 178.338 176.600 0.059 0.000 0.992 402 E CA 0.943 57.370 56.400 0.045 0.000 0.804 402 E CB -0.066 29.674 29.700 0.066 0.000 0.741 402 E HN 0.272 nan 8.360 nan 0.000 0.458 403 I N 0.888 121.493 120.570 0.060 0.000 2.353 403 I HA -0.160 4.010 4.170 0.000 0.000 0.248 403 I C 2.316 178.471 176.117 0.064 0.000 1.119 403 I CA 1.197 62.527 61.300 0.051 0.000 1.417 403 I CB -1.064 36.945 38.000 0.016 0.000 1.078 403 I HN 0.125 nan 8.210 nan 0.000 0.421 404 E N 1.081 121.330 120.200 0.082 0.000 2.072 404 E HA -0.169 4.181 4.350 0.000 0.000 0.191 404 E C 0.178 176.810 176.600 0.053 0.000 0.985 404 E CA 0.901 57.348 56.400 0.078 0.000 0.801 404 E CB 0.208 29.952 29.700 0.074 0.000 0.750 404 E HN 0.384 nan 8.360 nan 0.000 0.452 405 D N 1.403 121.829 120.400 0.044 0.000 2.845 405 D HA -0.013 4.627 4.640 0.000 0.000 0.235 405 D C 0.030 176.347 176.300 0.028 0.000 1.158 405 D CA 0.139 54.160 54.000 0.034 0.000 0.990 405 D CB 0.321 41.139 40.800 0.030 0.000 1.094 405 D HN 0.227 nan 8.370 nan 0.000 0.486 406 E N 0.328 120.544 120.200 0.027 0.000 3.153 406 E HA -0.375 3.975 4.350 0.000 0.000 0.270 406 E C 1.080 177.687 176.600 0.012 0.000 1.018 406 E CA 1.043 57.453 56.400 0.017 0.000 0.781 406 E CB -0.119 29.589 29.700 0.013 0.000 1.394 406 E HN 0.586 nan 8.360 nan 0.000 0.464 407 E N 0.007 120.219 120.200 0.020 0.000 2.274 407 E HA -0.095 4.255 4.350 0.000 0.000 0.194 407 E C 0.278 176.889 176.600 0.018 0.000 0.996 407 E CA 0.829 57.240 56.400 0.019 0.000 0.840 407 E CB 0.294 30.011 29.700 0.029 0.000 0.772 407 E HN 0.036 nan 8.360 nan 0.000 0.491 408 K N -0.158 120.258 120.400 0.026 0.000 2.499 408 K HA 0.257 4.577 4.320 0.000 0.000 0.277 408 K C -0.470 176.122 176.600 -0.013 0.000 1.025 408 K CA -0.506 55.792 56.287 0.018 0.000 0.900 408 K CB 1.544 34.117 32.500 0.122 0.000 1.494 408 K HN 0.014 nan 8.250 nan 0.000 0.442 409 T N -2.579 111.944 114.554 -0.052 0.000 2.926 409 T HA 0.369 4.719 4.350 0.000 0.000 0.289 409 T C 1.095 175.711 174.700 -0.140 0.000 1.054 409 T CA -0.738 61.297 62.100 -0.108 0.000 1.015 409 T CB 1.246 70.048 68.868 -0.110 0.000 1.167 409 T HN 0.412 nan 8.240 nan 0.000 0.526 410 I N 1.103 121.494 120.570 -0.299 0.000 2.315 410 I HA -0.080 4.091 4.170 0.000 0.000 0.248 410 I C 2.301 178.317 176.117 -0.167 0.000 1.117 410 I CA 1.427 62.526 61.300 -0.335 0.000 1.404 410 I CB -0.704 36.871 38.000 -0.708 0.000 1.071 410 I HN 0.739 nan 8.210 nan 0.000 0.419 411 E N 0.314 120.411 120.200 -0.171 0.000 2.187 411 E HA -0.286 4.064 4.350 0.000 0.000 0.199 411 E C 1.661 178.171 176.600 -0.151 0.000 1.004 411 E CA 1.663 57.973 56.400 -0.150 0.000 0.813 411 E CB -0.637 28.982 29.700 -0.135 0.000 0.736 411 E HN 0.628 nan 8.360 nan 0.000 0.468 412 D N -0.511 119.782 120.400 -0.178 0.000 2.269 412 D HA -0.103 4.537 4.640 0.000 0.000 0.208 412 D C 1.219 177.274 176.300 -0.408 0.000 0.963 412 D CA 0.850 54.674 54.000 -0.293 0.000 0.864 412 D CB 0.011 40.579 40.800 -0.386 0.000 0.936 412 D HN 0.317 nan 8.370 nan 0.000 0.505 413 Y N 0.441 120.676 120.300 -0.109 0.000 2.449 413 Y HA 0.249 4.800 4.550 0.000 0.000 0.254 413 Y C 1.006 176.858 175.900 -0.080 0.000 1.140 413 Y CA -0.461 57.588 58.100 -0.085 0.000 1.272 413 Y CB 0.330 38.743 38.460 -0.079 0.000 1.114 413 Y HN -0.197 nan 8.280 nan 0.000 0.525 414 I N 1.696 122.263 120.570 -0.005 0.000 2.906 414 I HA -0.178 3.992 4.170 0.000 0.000 0.301 414 I C 0.570 176.670 176.117 -0.029 0.000 1.221 414 I CA 0.381 61.648 61.300 -0.055 0.000 1.435 414 I CB 0.126 38.039 38.000 -0.145 0.000 1.345 414 I HN 0.110 nan 8.210 nan 0.000 0.558 415 D N 6.801 127.202 120.400 0.001 0.000 2.531 415 D HA -0.065 4.575 4.640 0.000 0.000 0.239 415 D C 0.837 177.132 176.300 -0.008 0.000 1.144 415 D CA 0.526 54.537 54.000 0.018 0.000 0.869 415 D CB 0.778 41.609 40.800 0.051 0.000 1.160 415 D HN 0.429 nan 8.370 nan 0.000 0.484 416 K N 2.303 122.698 120.400 -0.008 0.000 2.418 416 K HA 0.007 4.327 4.320 0.000 0.000 0.195 416 K C 1.063 177.658 176.600 -0.007 0.000 1.035 416 K CA 0.380 56.655 56.287 -0.020 0.000 1.003 416 K CB 0.352 32.838 32.500 -0.024 0.000 0.793 416 K HN 0.334 nan 8.250 nan 0.000 0.494 417 K N 0.547 120.952 120.400 0.008 0.000 2.546 417 K HA 0.121 4.441 4.320 0.000 0.000 0.198 417 K C 0.218 176.832 176.600 0.023 0.000 1.028 417 K CA 0.300 56.596 56.287 0.015 0.000 1.150 417 K CB 0.049 32.562 32.500 0.021 0.000 0.876 417 K HN 0.100 nan 8.250 nan 0.000 0.508 418 M N 0.585 120.199 119.600 0.024 0.000 2.644 418 M HA 0.164 4.644 4.480 0.000 0.000 0.316 418 M C 0.283 176.593 176.300 0.016 0.000 1.200 418 M CA -0.653 54.672 55.300 0.042 0.000 0.944 418 M CB 1.611 34.258 32.600 0.080 0.000 1.691 418 M HN -0.006 nan 8.290 nan 0.000 0.471 419 N N -0.963 117.751 118.700 0.025 0.000 2.171 419 N HA 0.015 4.755 4.740 0.000 0.000 0.212 419 N C -0.203 175.314 175.510 0.012 0.000 1.184 419 N CA -0.226 52.828 53.050 0.007 0.000 0.888 419 N CB 0.338 38.827 38.487 0.004 0.000 1.038 419 N HN 0.641 nan 8.380 nan 0.000 0.517 420 D N -0.702 119.727 120.400 0.047 0.000 2.540 420 D HA 0.232 4.872 4.640 0.000 0.000 0.229 420 D C -0.170 176.180 176.300 0.083 0.000 1.250 420 D CA -0.500 53.547 54.000 0.078 0.000 0.817 420 D CB -0.208 40.668 40.800 0.127 0.000 1.060 420 D HN 0.228 nan 8.370 nan 0.000 0.508 421 A N 1.634 124.414 122.820 -0.066 0.000 2.440 421 A HA 0.402 4.722 4.320 0.000 0.000 0.251 421 A C 0.207 177.587 177.584 -0.340 0.000 1.089 421 A CA -0.306 51.460 52.037 -0.451 0.000 0.779 421 A CB 0.334 18.954 19.000 -0.633 0.000 1.022 421 A HN 0.350 nan 8.150 nan 0.000 0.492 422 D N 1.348 121.537 120.400 -0.352 0.000 2.252 422 D HA 0.242 4.882 4.640 0.000 0.000 0.245 422 D C 0.994 177.157 176.300 -0.228 0.000 1.009 422 D CA 0.150 54.039 54.000 -0.184 0.000 0.870 422 D CB 1.515 42.292 40.800 -0.039 0.000 1.251 422 D HN 0.433 nan 8.370 nan 0.000 0.460 423 S N 1.851 117.456 115.700 -0.158 0.000 2.382 423 S HA -0.206 4.264 4.470 0.000 0.000 0.228 423 S C 1.592 176.149 174.600 -0.072 0.000 1.027 423 S CA 1.611 59.730 58.200 -0.136 0.000 0.991 423 S CB -0.831 62.306 63.200 -0.105 0.000 0.823 423 S HN 0.596 nan 8.310 nan 0.000 0.469 424 T N 2.791 117.328 114.554 -0.027 0.000 2.652 424 T HA -0.127 4.223 4.350 0.000 0.000 0.267 424 T C 2.366 177.106 174.700 0.067 0.000 1.039 424 T CA 2.087 64.200 62.100 0.021 0.000 1.153 424 T CB -0.839 68.050 68.868 0.035 0.000 0.863 424 T HN 0.817 nan 8.240 nan 0.000 0.428 425 S N 1.122 116.890 115.700 0.114 0.000 2.406 425 S HA -0.030 4.440 4.470 0.000 0.000 0.228 425 S C 2.195 176.982 174.600 0.312 0.000 1.020 425 S CA 0.658 59.011 58.200 0.254 0.000 0.965 425 S CB -0.840 62.621 63.200 0.436 0.000 0.798 425 S HN 0.288 nan 8.310 nan 0.000 0.488 426 V N 2.487 122.426 119.914 0.041 0.000 2.343 426 V HA -0.184 3.936 4.120 0.000 0.000 0.247 426 V C 2.724 178.863 176.094 0.075 0.000 1.051 426 V CA 2.267 64.506 62.300 -0.101 0.000 1.036 426 V CB -0.890 30.653 31.823 -0.466 0.000 0.654 426 V HN 0.554 nan 8.190 nan 0.000 0.451 427 E N 0.124 120.353 120.200 0.048 0.000 2.150 427 E HA -0.131 4.219 4.350 0.000 0.000 0.193 427 E C 2.298 178.986 176.600 0.146 0.000 0.985 427 E CA 1.134 57.596 56.400 0.103 0.000 0.814 427 E CB -0.325 29.404 29.700 0.047 0.000 0.752 427 E HN 0.609 nan 8.360 nan 0.000 0.466 428 A N 1.121 124.019 122.820 0.130 0.000 1.933 428 A HA -0.179 4.141 4.320 0.000 0.000 0.218 428 A C 2.105 179.762 177.584 0.122 0.000 1.175 428 A CA 1.232 53.339 52.037 0.117 0.000 0.628 428 A CB -0.389 18.679 19.000 0.113 0.000 0.814 428 A HN 0.221 nan 8.150 nan 0.000 0.444 429 M N -2.220 117.489 119.600 0.182 0.000 2.156 429 M HA -0.104 4.376 4.480 0.000 0.000 0.264 429 M C 2.120 178.480 176.300 0.101 0.000 1.067 429 M CA 1.801 57.196 55.300 0.158 0.000 1.131 429 M CB -0.259 32.506 32.600 0.275 0.000 1.368 429 M HN 0.546 nan 8.290 nan 0.000 0.416 430 Y N 0.103 120.425 120.300 0.037 0.000 2.165 430 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 430 Y C 2.725 178.607 175.900 -0.029 0.000 1.155 430 Y CA 2.169 60.263 58.100 -0.010 0.000 1.164 430 Y CB -0.610 37.843 38.460 -0.012 0.000 0.978 430 Y HN 0.337 nan 8.280 nan 0.000 0.513 431 S N -1.016 114.660 115.700 -0.039 0.000 2.368 431 S HA -0.169 4.301 4.470 0.000 0.000 0.225 431 S C 2.064 176.571 174.600 -0.156 0.000 1.030 431 S CA 1.563 59.705 58.200 -0.097 0.000 0.999 431 S CB -0.842 62.370 63.200 0.020 0.000 0.844 431 S HN 0.297 nan 8.310 nan 0.000 0.459 432 V N 2.379 122.237 119.914 -0.093 0.000 2.255 432 V HA -0.173 3.947 4.120 0.000 0.000 0.247 432 V C 2.945 178.938 176.094 -0.170 0.000 1.051 432 V CA 1.889 64.138 62.300 -0.085 0.000 1.018 432 V CB -1.548 30.266 31.823 -0.015 0.000 0.641 432 V HN 0.630 nan 8.190 nan 0.000 0.445 433 A N -0.366 122.309 122.820 -0.242 0.000 1.917 433 A HA -0.258 4.062 4.320 0.000 0.000 0.219 433 A C 2.492 179.829 177.584 -0.412 0.000 1.182 433 A CA 2.516 54.359 52.037 -0.322 0.000 0.633 433 A CB -0.834 17.971 19.000 -0.325 0.000 0.819 433 A HN 0.511 nan 8.150 nan 0.000 0.448 434 S N -0.608 114.761 115.700 -0.550 0.000 2.368 434 S HA -0.209 4.261 4.470 0.000 0.000 0.225 434 S C 2.107 176.391 174.600 -0.527 0.000 1.030 434 S CA 1.602 59.477 58.200 -0.542 0.000 0.999 434 S CB -0.334 62.529 63.200 -0.562 0.000 0.844 434 S HN 0.707 nan 8.310 nan 0.000 0.459 435 Q N -0.260 119.281 119.800 -0.432 0.000 2.135 435 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 435 Q C 2.346 178.162 176.000 -0.305 0.000 0.981 435 Q CA 1.439 56.985 55.803 -0.428 0.000 0.856 435 Q CB -0.345 28.308 28.738 -0.141 0.000 0.902 435 Q HN 0.536 nan 8.270 nan 0.000 0.425 436 C N -0.109 119.063 119.300 -0.212 0.000 2.450 436 C HA -0.012 4.448 4.460 0.000 0.000 0.279 436 C C 2.043 176.941 174.990 -0.152 0.000 1.335 436 C CA 0.377 59.334 59.018 -0.102 0.000 1.749 436 C CB -0.522 27.168 27.740 -0.083 0.000 1.963 436 C HN 0.459 nan 8.230 nan 0.000 0.501 437 L N -0.268 120.768 121.223 -0.312 0.000 2.611 437 L HA 0.102 4.442 4.340 0.000 0.000 0.229 437 L C 0.390 177.256 176.870 -0.006 0.000 1.137 437 L CA -0.072 54.536 54.840 -0.386 0.000 0.901 437 L CB -0.707 41.085 42.059 -0.445 0.000 1.098 437 L HN 0.426 nan 8.230 nan 0.000 0.456 438 H N 1.907 121.007 119.070 0.049 0.000 3.214 438 H HA -0.077 4.479 4.556 0.000 0.000 0.291 438 H C 1.179 176.618 175.328 0.185 0.000 0.926 438 H CA 0.317 56.421 56.048 0.092 0.000 1.409 438 H CB 0.646 30.447 29.762 0.065 0.000 1.406 438 H HN 0.189 nan 8.280 nan 0.000 0.561 439 E N 3.272 123.642 120.200 0.285 0.000 2.171 439 E HA -0.148 4.202 4.350 0.000 0.000 0.197 439 E C 0.117 176.780 176.600 0.105 0.000 0.997 439 E CA 1.176 57.684 56.400 0.180 0.000 0.810 439 E CB 0.196 29.962 29.700 0.111 0.000 0.738 439 E HN 0.511 nan 8.360 nan 0.000 0.467 440 K N 2.177 122.635 120.400 0.096 0.000 2.267 440 K HA 0.084 4.405 4.320 0.000 0.000 0.282 440 K C 1.297 177.935 176.600 0.063 0.000 1.078 440 K CA -0.164 56.148 56.287 0.041 0.000 0.903 440 K CB 0.957 33.453 32.500 -0.007 0.000 1.111 440 K HN 0.018 nan 8.250 nan 0.000 0.475 441 K N 2.281 122.710 120.400 0.049 0.000 2.286 441 K HA -0.205 4.115 4.320 0.000 0.000 0.203 441 K C 0.515 177.151 176.600 0.059 0.000 1.045 441 K CA 1.355 57.681 56.287 0.064 0.000 0.935 441 K CB 0.078 32.597 32.500 0.033 0.000 0.737 441 K HN 0.389 nan 8.250 nan 0.000 0.460 442 N N 0.597 119.317 118.700 0.033 0.000 2.424 442 N HA 0.014 4.754 4.740 0.000 0.000 0.178 442 N C 0.936 176.457 175.510 0.018 0.000 1.060 442 N CA 0.444 53.507 53.050 0.022 0.000 0.901 442 N CB 0.283 38.773 38.487 0.005 0.000 0.979 442 N HN 0.219 nan 8.380 nan 0.000 0.451 443 K N 0.923 121.326 120.400 0.005 0.000 2.418 443 K HA 0.100 4.420 4.320 0.000 0.000 0.195 443 K C 0.598 177.272 176.600 0.124 0.000 1.035 443 K CA 0.079 56.340 56.287 -0.043 0.000 1.003 443 K CB 0.318 32.645 32.500 -0.289 0.000 0.793 443 K HN 0.196 nan 8.250 nan 0.000 0.494 444 R N 2.060 122.666 120.500 0.177 0.000 2.694 444 R HA 0.092 4.432 4.340 0.000 0.000 0.268 444 R C -2.089 174.297 176.300 0.144 0.000 1.061 444 R CA -1.315 54.912 56.100 0.210 0.000 1.133 444 R CB -0.230 30.180 30.300 0.183 0.000 1.020 444 R HN -0.003 nan 8.270 nan 0.000 0.475 445 P HA 0.001 nan 4.420 nan 0.000 0.274 445 P C -1.042 176.309 177.300 0.085 0.000 1.237 445 P CA -0.368 62.786 63.100 0.089 0.000 0.793 445 P CB 0.487 32.232 31.700 0.074 0.000 0.977 446 D N 0.798 121.239 120.400 0.069 0.000 2.377 446 D HA 0.003 4.643 4.640 0.000 0.000 0.245 446 D C 1.053 177.394 176.300 0.069 0.000 1.196 446 D CA -0.578 53.466 54.000 0.072 0.000 0.962 446 D CB 0.398 41.229 40.800 0.052 0.000 1.127 446 D HN 0.150 nan 8.370 nan 0.000 0.471 447 I N -0.459 120.160 120.570 0.082 0.000 2.614 447 I HA -0.175 3.995 4.170 0.000 0.000 0.258 447 I C 1.938 178.049 176.117 -0.009 0.000 1.189 447 I CA 1.348 62.656 61.300 0.014 0.000 1.462 447 I CB -0.343 37.623 38.000 -0.057 0.000 1.092 447 I HN 0.308 nan 8.210 nan 0.000 0.442 448 K N 0.878 121.285 120.400 0.012 0.000 2.057 448 K HA -0.197 4.123 4.320 0.000 0.000 0.206 448 K C 2.128 178.738 176.600 0.016 0.000 1.050 448 K CA 1.402 57.693 56.287 0.007 0.000 0.935 448 K CB -0.305 32.201 32.500 0.011 0.000 0.715 448 K HN 0.067 nan 8.250 nan 0.000 0.439 449 K N 0.291 120.707 120.400 0.027 0.000 2.025 449 K HA -0.023 4.297 4.320 0.000 0.000 0.207 449 K C 1.833 178.455 176.600 0.038 0.000 1.049 449 K CA 1.485 57.792 56.287 0.033 0.000 0.933 449 K CB -0.725 31.799 32.500 0.040 0.000 0.714 449 K HN -0.001 nan 8.250 nan 0.000 0.438 450 V N 1.614 121.555 119.914 0.045 0.000 2.282 450 V HA -0.311 3.809 4.120 0.000 0.000 0.249 450 V C 2.701 178.827 176.094 0.054 0.000 1.057 450 V CA 2.473 64.812 62.300 0.065 0.000 1.032 450 V CB -0.672 31.203 31.823 0.088 0.000 0.645 450 V HN 0.588 nan 8.190 nan 0.000 0.447 451 Q N -0.537 119.273 119.800 0.017 0.000 2.084 451 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 451 Q C 2.298 178.311 176.000 0.021 0.000 0.978 451 Q CA 1.999 57.806 55.803 0.007 0.000 0.844 451 Q CB -0.161 28.564 28.738 -0.022 0.000 0.898 451 Q HN 0.716 nan 8.270 nan 0.000 0.426 452 Q N 0.175 119.988 119.800 0.023 0.000 2.061 452 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 452 Q C 2.269 178.288 176.000 0.032 0.000 0.984 452 Q CA 1.761 57.580 55.803 0.026 0.000 0.846 452 Q CB -0.107 28.646 28.738 0.025 0.000 0.902 452 Q HN 0.438 nan 8.270 nan 0.000 0.421 453 L N 0.154 121.400 121.223 0.037 0.000 2.093 453 L HA -0.186 4.154 4.340 0.000 0.000 0.208 453 L C 2.280 179.178 176.870 0.046 0.000 1.085 453 L CA 0.792 55.657 54.840 0.041 0.000 0.755 453 L CB -0.332 41.752 42.059 0.042 0.000 0.904 453 L HN 0.249 nan 8.230 nan 0.000 0.435 454 L N -0.834 120.420 121.223 0.051 0.000 2.093 454 L HA -0.212 4.128 4.340 0.000 0.000 0.208 454 L C 2.667 179.553 176.870 0.027 0.000 1.085 454 L CA 0.820 55.687 54.840 0.046 0.000 0.755 454 L CB -0.356 41.742 42.059 0.065 0.000 0.904 454 L HN 0.271 nan 8.230 nan 0.000 0.435 455 Q N 0.621 120.437 119.800 0.026 0.000 2.050 455 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 455 Q C 1.982 177.998 176.000 0.026 0.000 0.980 455 Q CA 1.684 57.499 55.803 0.020 0.000 0.840 455 Q CB -0.043 28.707 28.738 0.020 0.000 0.898 455 Q HN 0.430 nan 8.270 nan 0.000 0.424 456 E N -0.432 119.788 120.200 0.032 0.000 2.265 456 E HA -0.177 4.173 4.350 0.000 0.000 0.196 456 E C 1.797 178.425 176.600 0.046 0.000 0.996 456 E CA 0.970 57.392 56.400 0.037 0.000 0.832 456 E CB -0.226 29.496 29.700 0.037 0.000 0.756 456 E HN 0.470 nan 8.360 nan 0.000 0.491 457 M N 0.713 120.344 119.600 0.052 0.000 2.229 457 M HA -0.070 4.410 4.480 0.000 0.000 0.264 457 M C 0.661 177.006 176.300 0.075 0.000 1.063 457 M CA 1.092 56.436 55.300 0.073 0.000 1.114 457 M CB 0.171 32.819 32.600 0.080 0.000 1.387 457 M HN -0.120 nan 8.290 nan 0.000 0.420 458 T N 0.000 114.583 114.554 0.048 0.000 3.816 458 T HA 0.000 4.350 4.350 0.000 0.000 0.228 458 T CA 0.000 62.126 62.100 0.044 0.000 1.349 458 T CB 0.000 68.875 68.868 0.012 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658