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 2oib_1_B DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISXXGNKMG EXXXGVVYKG YVNNTTVAVK DATA SEQUENCE KLAXXXXXXT EELKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASEXXXXXV 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 0.000 176.153 176.300 -0.246 0.000 0.893 164 R CA 0.000 55.933 56.100 -0.278 0.000 0.921 164 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 165 F N 1.853 121.861 119.950 0.097 0.000 2.394 165 F HA 0.368 4.887 4.527 -0.014 0.000 0.340 165 F C 0.391 176.199 175.800 0.014 0.000 1.105 165 F CA -0.540 57.542 58.000 0.137 0.000 1.124 165 F CB 1.205 40.406 39.000 0.336 0.000 1.145 165 F HN 0.394 nan 8.300 nan 0.000 0.505 166 H N 1.621 120.717 119.070 0.044 0.000 2.899 166 H HA 0.097 4.645 4.556 -0.013 0.000 0.303 166 H C -0.069 174.921 175.328 -0.565 0.000 1.042 166 H CA -0.111 55.755 56.048 -0.303 0.000 1.479 166 H CB 0.778 30.256 29.762 -0.474 0.000 1.493 166 H HN 0.536 nan 8.280 nan 0.000 0.534 167 S N 5.396 120.673 115.700 -0.704 0.000 2.448 167 S HA 0.203 4.665 4.470 -0.014 0.000 0.279 167 S C -0.818 173.524 174.600 -0.429 0.000 1.195 167 S CA -0.574 57.203 58.200 -0.707 0.000 1.051 167 S CB -0.392 62.522 63.200 -0.477 0.000 0.948 167 S HN 0.479 nan 8.310 nan 0.000 0.493 168 F N 2.954 122.862 119.950 -0.071 0.000 2.432 168 F HA 0.439 4.957 4.527 -0.015 0.000 0.329 168 F C 1.101 176.941 175.800 0.067 0.000 1.076 168 F CA -0.578 57.475 58.000 0.088 0.000 1.018 168 F CB 1.595 40.640 39.000 0.076 0.000 1.201 168 F HN 0.597 nan 8.300 nan 0.000 0.489 169 S N 2.172 118.058 115.700 0.310 0.000 2.632 169 S HA 0.216 4.677 4.470 -0.014 0.000 0.271 169 S C 0.708 175.470 174.600 0.270 0.000 1.260 169 S CA -0.593 57.764 58.200 0.263 0.000 1.010 169 S CB 0.599 63.954 63.200 0.258 0.000 0.965 169 S HN 0.694 nan 8.310 nan 0.000 0.534 170 F N 1.064 121.029 119.950 0.025 0.000 2.216 170 F HA -0.042 4.479 4.527 -0.011 0.000 0.300 170 F C 1.574 177.333 175.800 -0.068 0.000 1.085 170 F CA 1.244 59.209 58.000 -0.058 0.000 1.326 170 F CB -0.312 38.553 39.000 -0.225 0.000 1.027 170 F HN 0.750 nan 8.300 nan 0.000 0.497 171 Y N 0.538 120.899 120.300 0.101 0.000 2.200 171 Y HA -0.204 4.338 4.550 -0.014 0.000 0.290 171 Y C 2.388 178.248 175.900 -0.067 0.000 1.137 171 Y CA 1.571 59.663 58.100 -0.013 0.000 1.163 171 Y CB -0.651 37.847 38.460 0.064 0.000 0.988 171 Y HN 0.084 nan 8.280 nan 0.000 0.518 172 E N 0.378 120.672 120.200 0.156 0.000 2.058 172 E HA -0.224 4.118 4.350 -0.014 0.000 0.194 172 E C 2.032 178.583 176.600 -0.082 0.000 0.997 172 E CA 1.512 57.974 56.400 0.104 0.000 0.801 172 E CB -0.341 29.526 29.700 0.277 0.000 0.746 172 E HN 0.460 nan 8.360 nan 0.000 0.450 173 L N 0.702 121.816 121.223 -0.181 0.000 2.201 173 L HA -0.152 4.180 4.340 -0.014 0.000 0.212 173 L C 2.339 178.785 176.870 -0.707 0.000 1.105 173 L CA 0.881 55.472 54.840 -0.414 0.000 0.775 173 L CB -0.283 41.616 42.059 -0.267 0.000 0.913 173 L HN 0.065 nan 8.230 nan 0.000 0.440 174 K N 0.132 120.174 120.400 -0.597 0.000 2.057 174 K HA -0.128 4.184 4.320 -0.014 0.000 0.207 174 K C 1.759 178.116 176.600 -0.404 0.000 1.049 174 K CA 1.254 57.193 56.287 -0.581 0.000 0.931 174 K CB -0.094 32.248 32.500 -0.264 0.000 0.714 174 K HN 0.304 nan 8.250 nan 0.000 0.440 175 N N 0.488 119.044 118.700 -0.240 0.000 2.459 175 N HA -0.088 4.644 4.740 -0.014 0.000 0.181 175 N C 1.626 177.028 175.510 -0.180 0.000 1.046 175 N CA 0.588 53.545 53.050 -0.156 0.000 0.904 175 N CB 0.034 38.481 38.487 -0.067 0.000 0.964 175 N HN -0.038 nan 8.380 nan 0.000 0.444 176 V N 0.541 120.293 119.914 -0.270 0.000 2.591 176 V HA -0.081 4.031 4.120 -0.014 0.000 0.249 176 V C 1.627 177.556 176.094 -0.275 0.000 1.053 176 V CA 1.890 64.037 62.300 -0.254 0.000 1.068 176 V CB -0.410 31.208 31.823 -0.343 0.000 0.689 176 V HN 0.445 nan 8.190 nan 0.000 0.462 177 T N -3.130 111.155 114.554 -0.449 0.000 3.266 177 T HA 0.235 4.577 4.350 -0.014 0.000 0.278 177 T C 0.583 175.081 174.700 -0.335 0.000 1.010 177 T CA 0.064 61.891 62.100 -0.456 0.000 0.909 177 T CB -0.534 67.825 68.868 -0.849 0.000 1.122 177 T HN 0.317 nan 8.240 nan 0.000 0.536 178 N N 2.764 121.330 118.700 -0.224 0.000 2.725 178 N HA -0.249 4.483 4.740 -0.014 0.000 0.251 178 N C -0.105 175.309 175.510 -0.160 0.000 1.031 178 N CA 0.924 53.890 53.050 -0.140 0.000 0.720 178 N CB -1.982 36.466 38.487 -0.065 0.000 0.930 178 N HN 0.618 nan 8.380 nan 0.000 0.543 179 N N 0.164 118.717 118.700 -0.246 0.000 2.696 179 N HA -0.254 4.478 4.740 -0.014 0.000 0.256 179 N C -0.828 174.613 175.510 -0.115 0.000 1.031 179 N CA 1.321 54.260 53.050 -0.186 0.000 0.730 179 N CB -1.754 36.706 38.487 -0.045 0.000 0.894 179 N HN 0.504 nan 8.380 nan 0.000 0.544 180 F N -1.964 117.779 119.950 -0.346 0.000 2.829 180 F HA -0.295 4.225 4.527 -0.011 0.000 0.237 180 F C 0.895 176.536 175.800 -0.265 0.000 1.017 180 F CA 0.959 58.596 58.000 -0.604 0.000 0.882 180 F CB -1.135 37.470 39.000 -0.658 0.000 0.795 180 F HN 0.280 nan 8.300 nan 0.000 0.848 181 D N 0.892 121.292 120.400 -0.001 0.000 2.414 181 D HA 0.125 4.757 4.640 -0.014 0.000 0.242 181 D C 0.895 177.347 176.300 0.253 0.000 1.129 181 D CA 0.281 54.346 54.000 0.109 0.000 0.885 181 D CB 0.859 41.695 40.800 0.060 0.000 1.198 181 D HN 0.368 nan 8.370 nan 0.000 0.437 182 E N 1.180 121.499 120.200 0.198 0.000 2.451 182 E HA 0.136 4.478 4.350 -0.014 0.000 0.194 182 E C -0.137 176.530 176.600 0.111 0.000 1.027 182 E CA -0.165 56.348 56.400 0.188 0.000 0.914 182 E CB 0.322 30.117 29.700 0.157 0.000 1.054 182 E HN 0.264 nan 8.360 nan 0.000 0.461 183 R N 1.289 121.847 120.500 0.096 0.000 2.539 183 R HA 0.171 4.503 4.340 -0.014 0.000 0.275 183 R C -1.833 174.500 176.300 0.056 0.000 1.077 183 R CA -1.465 54.673 56.100 0.064 0.000 1.097 183 R CB 0.407 30.739 30.300 0.053 0.000 1.018 183 R HN 0.073 nan 8.270 nan 0.000 0.483 184 P HA 0.013 nan 4.420 nan 0.000 0.313 184 P C 0.265 177.586 177.300 0.035 0.000 1.419 184 P CA 0.319 63.439 63.100 0.034 0.000 0.842 184 P CB 0.222 31.939 31.700 0.028 0.000 2.041 185 I N -0.753 119.836 120.570 0.032 0.000 3.184 185 I HA 0.249 4.411 4.170 -0.014 0.000 0.311 185 I C 0.522 176.658 176.117 0.030 0.000 1.243 185 I CA 0.233 61.553 61.300 0.033 0.000 1.393 185 I CB -1.630 36.391 38.000 0.034 0.000 1.471 185 I HN -0.027 nan 8.210 nan 0.000 0.540 190 N N -0.476 118.257 118.700 0.055 0.000 1.712 190 N HA -0.205 4.527 4.740 -0.014 0.000 0.212 190 N C 0.701 176.288 175.510 0.128 0.000 0.853 190 N CA 1.760 54.864 53.050 0.091 0.000 4.255 190 N CB -0.804 37.761 38.487 0.131 0.000 0.684 190 N HN 0.485 nan 8.380 nan 0.000 0.241 191 K N 1.963 122.444 120.400 0.135 0.000 2.447 191 K HA 0.064 4.376 4.320 -0.014 0.000 0.281 191 K C 0.894 177.491 176.600 -0.005 0.000 1.031 191 K CA 0.959 57.260 56.287 0.023 0.000 1.019 191 K CB 0.236 32.757 32.500 0.034 0.000 0.918 191 K HN 0.525 nan 8.250 nan 0.000 0.476 192 M N 1.454 121.024 119.600 -0.050 0.000 2.198 192 M HA 0.319 4.790 4.480 -0.014 0.000 0.326 192 M C 0.265 176.544 176.300 -0.036 0.000 0.924 192 M CA -0.244 55.052 55.300 -0.006 0.000 1.118 192 M CB 1.430 34.068 32.600 0.063 0.000 1.947 192 M HN 0.567 nan 8.290 nan 0.000 0.662 193 G N 1.533 110.281 108.800 -0.085 0.000 2.338 193 G HA2 0.477 4.429 3.960 -0.014 0.000 0.295 193 G HA3 0.477 4.429 3.960 -0.014 0.000 0.295 193 G C -2.191 172.643 174.900 -0.111 0.000 1.461 193 G CA -0.494 44.558 45.100 -0.080 0.000 0.817 193 G HN 0.480 nan 8.290 nan 0.000 0.556 199 V N 0.054 119.948 119.914 -0.034 0.000 2.881 199 V HA 0.478 4.590 4.120 -0.014 0.000 0.303 199 V C 0.526 176.403 176.094 -0.361 0.000 1.070 199 V CA -0.452 61.718 62.300 -0.217 0.000 1.074 199 V CB 1.432 33.076 31.823 -0.298 0.000 1.012 199 V HN 0.615 nan 8.190 nan 0.000 0.482 200 V N 3.809 123.471 119.914 -0.421 0.000 2.459 200 V HA 0.480 4.592 4.120 -0.014 0.000 0.295 200 V C -0.992 174.871 176.094 -0.385 0.000 1.029 200 V CA -0.696 61.448 62.300 -0.261 0.000 0.874 200 V CB 1.215 32.986 31.823 -0.085 0.000 0.985 200 V HN 0.719 nan 8.190 nan 0.000 0.438 201 Y N 2.158 122.515 120.300 0.095 0.000 2.393 201 Y HA 0.491 5.033 4.550 -0.014 0.000 0.341 201 Y C 0.288 176.170 175.900 -0.030 0.000 0.988 201 Y CA -0.886 57.239 58.100 0.042 0.000 1.078 201 Y CB 1.638 40.129 38.460 0.053 0.000 1.203 201 Y HN 0.509 nan 8.280 nan 0.000 0.453 202 K N 1.873 122.296 120.400 0.038 0.000 2.368 202 K HA 0.591 4.903 4.320 -0.014 0.000 0.282 202 K C -0.053 176.383 176.600 -0.274 0.000 1.035 202 K CA 0.026 56.184 56.287 -0.214 0.000 0.973 202 K CB 0.327 32.619 32.500 -0.347 0.000 0.957 202 K HN 0.980 nan 8.250 nan 0.000 0.474 203 G N 2.346 110.877 108.800 -0.448 0.000 2.727 203 G HA2 0.497 4.449 3.960 -0.014 0.000 0.289 203 G HA3 0.497 4.449 3.960 -0.014 0.000 0.289 203 G C -2.047 172.467 174.900 -0.643 0.000 1.418 203 G CA -0.649 44.203 45.100 -0.413 0.000 0.818 203 G HN 0.506 nan 8.290 nan 0.000 0.486 204 Y N -0.874 119.335 120.300 -0.150 0.000 2.386 204 Y HA 0.519 5.066 4.550 -0.004 0.000 0.334 204 Y C -0.330 175.511 175.900 -0.098 0.000 1.002 204 Y CA -0.824 57.208 58.100 -0.113 0.000 1.068 204 Y CB 2.818 41.218 38.460 -0.099 0.000 1.203 204 Y HN 0.316 nan 8.280 nan 0.000 0.443 205 V N 5.105 125.059 119.914 0.067 0.000 2.350 205 V HA 0.307 4.419 4.120 -0.014 0.000 0.285 205 V C 0.092 176.228 176.094 0.069 0.000 1.014 205 V CA -0.888 61.444 62.300 0.053 0.000 0.831 205 V CB 0.524 32.378 31.823 0.051 0.000 1.000 205 V HN 1.043 nan 8.190 nan 0.000 0.433 206 N N 4.255 122.989 118.700 0.057 0.000 1.424 206 N HA -0.318 4.414 4.740 -0.014 0.000 0.147 206 N C 0.769 176.313 175.510 0.057 0.000 0.709 206 N CA 2.292 55.367 53.050 0.042 0.000 1.052 206 N CB -0.523 37.986 38.487 0.037 0.000 1.281 206 N HN 0.800 nan 8.380 nan 0.000 0.478 207 N N 0.263 118.999 118.700 0.060 0.000 2.203 207 N HA 0.150 4.882 4.740 -0.014 0.000 0.207 207 N C -0.897 174.686 175.510 0.121 0.000 1.130 207 N CA 0.068 53.166 53.050 0.081 0.000 0.861 207 N CB 0.575 39.087 38.487 0.041 0.000 1.005 207 N HN 0.282 nan 8.380 nan 0.000 0.507 208 T N 0.912 115.529 114.554 0.105 0.000 2.761 208 T HA 0.140 4.482 4.350 -0.014 0.000 0.296 208 T C 0.234 174.968 174.700 0.057 0.000 0.934 208 T CA -0.048 62.103 62.100 0.084 0.000 1.091 208 T CB 1.102 70.010 68.868 0.067 0.000 0.896 208 T HN -0.048 nan 8.240 nan 0.000 0.515 209 T N 3.926 118.484 114.554 0.006 0.000 2.832 209 T HA 0.472 4.813 4.350 -0.014 0.000 0.296 209 T C 0.505 175.142 174.700 -0.104 0.000 0.968 209 T CA -0.686 61.279 62.100 -0.224 0.000 1.107 209 T CB 0.474 69.152 68.868 -0.316 0.000 0.916 209 T HN 0.560 nan 8.240 nan 0.000 0.517 210 V N -0.078 119.719 119.914 -0.196 0.000 2.960 210 V HA 0.989 5.101 4.120 -0.014 0.000 0.315 210 V C -0.384 175.724 176.094 0.024 0.000 1.087 210 V CA -1.654 60.630 62.300 -0.026 0.000 0.982 210 V CB 1.682 33.467 31.823 -0.063 0.000 1.039 210 V HN 0.976 nan 8.190 nan 0.000 0.437 211 A N 2.393 125.320 122.820 0.178 0.000 2.258 211 A HA 0.793 5.105 4.320 -0.014 0.000 0.316 211 A C -0.525 177.206 177.584 0.246 0.000 1.279 211 A CA -0.579 51.593 52.037 0.225 0.000 0.876 211 A CB 0.920 20.065 19.000 0.242 0.000 1.170 211 A HN 1.270 nan 8.150 nan 0.000 0.520 212 V N 3.409 123.450 119.914 0.212 0.000 2.370 212 V HA 0.335 4.447 4.120 -0.014 0.000 0.283 212 V C 0.294 176.622 176.094 0.390 0.000 1.023 212 V CA -0.565 61.887 62.300 0.253 0.000 0.857 212 V CB 1.345 33.260 31.823 0.153 0.000 0.985 212 V HN 0.842 nan 8.190 nan 0.000 0.443 213 K N 4.536 125.161 120.400 0.376 0.000 2.299 213 K HA 0.330 4.642 4.320 -0.014 0.000 0.268 213 K C -0.223 176.580 176.600 0.339 0.000 1.075 213 K CA -0.531 55.959 56.287 0.338 0.000 0.936 213 K CB 0.633 33.343 32.500 0.350 0.000 1.228 213 K HN 0.609 nan 8.250 nan 0.000 0.454 214 K N 6.180 126.806 120.400 0.376 0.000 2.267 214 K HA 0.201 4.513 4.320 -0.014 0.000 0.282 214 K C -0.413 176.279 176.600 0.152 0.000 1.078 214 K CA -0.461 55.976 56.287 0.249 0.000 0.903 214 K CB 0.434 33.022 32.500 0.146 0.000 1.111 214 K HN 0.531 nan 8.250 nan 0.000 0.475 215 L N 3.895 125.185 121.223 0.112 0.000 2.410 215 L HA 0.292 4.624 4.340 -0.014 0.000 0.273 215 L C 0.364 177.244 176.870 0.018 0.000 1.152 215 L CA -0.294 54.591 54.840 0.075 0.000 0.855 215 L CB 0.997 43.109 42.059 0.089 0.000 1.129 215 L HN 0.740 nan 8.230 nan 0.000 0.463 224 E N 0.037 120.227 120.200 -0.017 0.000 2.541 224 E HA 0.319 4.660 4.350 -0.014 0.000 0.219 224 E C 1.583 178.184 176.600 0.002 0.000 0.922 224 E CA 0.009 56.401 56.400 -0.012 0.000 1.095 224 E CB 0.514 30.208 29.700 -0.010 0.000 1.112 224 E HN 0.547 nan 8.360 nan 0.000 0.516 225 E N 0.181 120.383 120.200 0.004 0.000 2.216 225 E HA -0.060 4.282 4.350 -0.014 0.000 0.192 225 E C 1.435 178.050 176.600 0.026 0.000 0.988 225 E CA 0.329 56.738 56.400 0.014 0.000 0.834 225 E CB 0.182 29.888 29.700 0.011 0.000 0.772 225 E HN 0.072 nan 8.360 nan 0.000 0.479 226 L N 1.110 122.344 121.223 0.019 0.000 2.217 226 L HA -0.085 4.246 4.340 -0.014 0.000 0.211 226 L C 2.023 178.930 176.870 0.061 0.000 1.107 226 L CA 1.496 56.356 54.840 0.034 0.000 0.783 226 L CB -0.053 42.011 42.059 0.009 0.000 0.919 226 L HN -0.145 nan 8.230 nan 0.000 0.442 227 K N -0.569 119.850 120.400 0.031 0.000 2.062 227 K HA -0.132 4.180 4.320 -0.014 0.000 0.205 227 K C 2.059 178.742 176.600 0.137 0.000 1.051 227 K CA 1.592 57.908 56.287 0.049 0.000 0.941 227 K CB -0.171 32.324 32.500 -0.010 0.000 0.719 227 K HN 0.442 nan 8.250 nan 0.000 0.440 228 Q N -0.127 119.724 119.800 0.084 0.000 2.167 228 Q HA -0.116 4.216 4.340 -0.014 0.000 0.202 228 Q C 2.143 178.190 176.000 0.078 0.000 0.970 228 Q CA 1.390 57.237 55.803 0.074 0.000 0.855 228 Q CB 0.053 28.817 28.738 0.043 0.000 0.911 228 Q HN 0.463 nan 8.270 nan 0.000 0.438 229 Q N -0.537 119.315 119.800 0.087 0.000 2.230 229 Q HA -0.134 4.197 4.340 -0.014 0.000 0.202 229 Q C 1.739 177.801 176.000 0.104 0.000 0.963 229 Q CA 0.816 56.665 55.803 0.077 0.000 0.866 229 Q CB -0.038 28.740 28.738 0.066 0.000 0.931 229 Q HN 0.335 nan 8.270 nan 0.000 0.452 230 F N 2.251 122.199 119.950 -0.003 0.000 2.084 230 F HA -0.215 4.304 4.527 -0.014 0.000 0.296 230 F C 1.597 177.367 175.800 -0.050 0.000 1.111 230 F CA 1.599 59.592 58.000 -0.012 0.000 1.224 230 F CB -0.037 38.956 39.000 -0.011 0.000 0.991 230 F HN -0.013 nan 8.300 nan 0.000 0.471 231 D N -0.010 120.438 120.400 0.079 0.000 2.144 231 D HA -0.214 4.418 4.640 -0.014 0.000 0.199 231 D C 2.077 178.301 176.300 -0.127 0.000 0.984 231 D CA 1.396 55.355 54.000 -0.069 0.000 0.834 231 D CB -0.582 40.253 40.800 0.057 0.000 0.955 231 D HN 0.367 nan 8.370 nan 0.000 0.465 232 Q N 1.010 120.779 119.800 -0.052 0.000 2.050 232 Q HA -0.194 4.138 4.340 -0.014 0.000 0.202 232 Q C 1.907 177.868 176.000 -0.065 0.000 0.980 232 Q CA 1.821 57.605 55.803 -0.032 0.000 0.840 232 Q CB -0.252 28.494 28.738 0.012 0.000 0.898 232 Q HN 0.146 nan 8.270 nan 0.000 0.424 233 E N -0.014 120.137 120.200 -0.081 0.000 2.070 233 E HA -0.198 4.144 4.350 -0.014 0.000 0.197 233 E C 1.733 178.213 176.600 -0.201 0.000 1.004 233 E CA 1.923 58.283 56.400 -0.067 0.000 0.805 233 E CB -0.441 29.227 29.700 -0.054 0.000 0.744 233 E HN 0.575 nan 8.360 nan 0.000 0.451 234 I N 0.072 120.420 120.570 -0.370 0.000 2.315 234 I HA -0.206 3.956 4.170 -0.014 0.000 0.248 234 I C 2.607 178.588 176.117 -0.227 0.000 1.117 234 I CA 1.067 62.086 61.300 -0.468 0.000 1.404 234 I CB -0.260 37.322 38.000 -0.696 0.000 1.071 234 I HN 0.112 nan 8.210 nan 0.000 0.419 235 K N 0.732 121.042 120.400 -0.151 0.000 2.057 235 K HA -0.125 4.187 4.320 -0.014 0.000 0.206 235 K C 2.092 178.669 176.600 -0.038 0.000 1.050 235 K CA 1.251 57.508 56.287 -0.050 0.000 0.935 235 K CB 0.124 32.612 32.500 -0.021 0.000 0.715 235 K HN 0.111 nan 8.250 nan 0.000 0.439 236 V N 1.358 121.199 119.914 -0.122 0.000 2.358 236 V HA -0.244 3.868 4.120 -0.014 0.000 0.246 236 V C 2.401 178.335 176.094 -0.267 0.000 1.047 236 V CA 1.348 63.468 62.300 -0.300 0.000 1.035 236 V CB -0.304 31.275 31.823 -0.407 0.000 0.658 236 V HN 0.385 nan 8.190 nan 0.000 0.452 237 M N -0.214 119.271 119.600 -0.192 0.000 2.296 237 M HA -0.091 4.381 4.480 -0.014 0.000 0.265 237 M C 2.349 178.813 176.300 0.274 0.000 1.064 237 M CA 1.814 57.085 55.300 -0.049 0.000 1.109 237 M CB -1.201 31.350 32.600 -0.082 0.000 1.396 237 M HN 0.437 nan 8.290 nan 0.000 0.430 238 A N 1.536 124.539 122.820 0.305 0.000 1.902 238 A HA -0.191 4.121 4.320 -0.014 0.000 0.217 238 A C 2.103 179.744 177.584 0.096 0.000 1.181 238 A CA 1.985 54.187 52.037 0.275 0.000 0.623 238 A CB -0.470 18.676 19.000 0.243 0.000 0.818 238 A HN 0.648 nan 8.150 nan 0.000 0.443 239 K N -2.050 118.398 120.400 0.081 0.000 2.374 239 K HA 0.219 4.530 4.320 -0.014 0.000 0.196 239 K C -0.464 176.224 176.600 0.147 0.000 1.023 239 K CA 0.240 56.582 56.287 0.092 0.000 1.103 239 K CB -0.070 32.492 32.500 0.104 0.000 0.848 239 K HN 0.271 nan 8.250 nan 0.000 0.528 240 C N 2.552 121.931 119.300 0.131 0.000 2.301 240 C HA 0.390 4.841 4.460 -0.014 0.000 0.313 240 C C -0.918 174.164 174.990 0.154 0.000 1.121 240 C CA -0.728 58.479 59.018 0.315 0.000 1.507 240 C CB -0.235 27.578 27.740 0.120 0.000 1.975 240 C HN 0.419 nan 8.230 nan 0.000 0.425 241 Q N 2.613 122.474 119.800 0.100 0.000 2.331 241 Q HA 0.582 4.914 4.340 -0.014 0.000 0.267 241 Q C -0.522 175.233 176.000 -0.408 0.000 1.006 241 Q CA -0.227 55.519 55.803 -0.096 0.000 0.818 241 Q CB 2.023 30.740 28.738 -0.035 0.000 1.276 241 Q HN 0.826 nan 8.270 nan 0.000 0.450 242 H N 1.264 120.032 119.070 -0.503 0.000 3.094 242 H HA 0.013 4.561 4.556 -0.013 0.000 0.346 242 H C -0.001 175.161 175.328 -0.277 0.000 1.238 242 H CA -0.177 55.514 56.048 -0.594 0.000 1.209 242 H CB 1.628 30.733 29.762 -1.094 0.000 1.911 242 H HN 0.915 nan 8.280 nan 0.000 0.540 243 E N 2.029 121.903 120.200 -0.543 0.000 2.209 243 E HA -0.183 4.159 4.350 -0.014 0.000 0.196 243 E C -0.153 176.427 176.600 -0.032 0.000 0.993 243 E CA 1.590 57.841 56.400 -0.249 0.000 0.819 243 E CB -0.067 29.457 29.700 -0.292 0.000 0.745 243 E HN 0.455 nan 8.360 nan 0.000 0.477 244 N N 0.345 119.171 118.700 0.210 0.000 2.279 244 N HA 0.246 4.978 4.740 -0.014 0.000 0.226 244 N C -0.916 174.681 175.510 0.145 0.000 1.126 244 N CA -0.112 53.047 53.050 0.183 0.000 0.846 244 N CB 0.525 39.124 38.487 0.187 0.000 1.050 244 N HN 0.065 nan 8.380 nan 0.000 0.502 245 L N 0.680 121.988 121.223 0.141 0.000 2.362 245 L HA 0.513 4.845 4.340 -0.014 0.000 0.271 245 L C 0.192 177.159 176.870 0.162 0.000 1.002 245 L CA -1.537 53.416 54.840 0.188 0.000 0.818 245 L CB 1.710 43.864 42.059 0.159 0.000 1.298 245 L HN -0.113 nan 8.230 nan 0.000 0.420 246 V N -0.790 119.260 119.914 0.227 0.000 2.788 246 V HA 0.119 4.231 4.120 -0.014 0.000 0.307 246 V C 0.108 176.348 176.094 0.244 0.000 1.069 246 V CA -0.335 62.083 62.300 0.197 0.000 1.173 246 V CB 0.700 32.617 31.823 0.156 0.000 0.925 246 V HN 0.928 nan 8.190 nan 0.000 0.492 247 E N 3.039 123.371 120.200 0.221 0.000 2.134 247 E HA 0.448 4.790 4.350 -0.014 0.000 0.278 247 E C -0.896 175.870 176.600 0.276 0.000 0.959 247 E CA -0.963 55.565 56.400 0.214 0.000 0.783 247 E CB 1.621 31.409 29.700 0.147 0.000 1.095 247 E HN 0.816 nan 8.360 nan 0.000 0.399 248 L N 5.692 127.050 121.223 0.226 0.000 2.319 248 L HA 0.158 4.490 4.340 -0.014 0.000 0.280 248 L C 0.158 177.138 176.870 0.185 0.000 1.099 248 L CA 0.337 55.176 54.840 -0.003 0.000 0.828 248 L CB 0.678 42.550 42.059 -0.311 0.000 1.150 248 L HN 0.807 nan 8.230 nan 0.000 0.442 249 L N 4.636 125.935 121.223 0.128 0.000 2.298 249 L HA 0.458 4.789 4.340 -0.014 0.000 0.209 249 L C 1.056 178.148 176.870 0.370 0.000 1.084 249 L CA 0.515 55.516 54.840 0.269 0.000 0.816 249 L CB -0.337 41.846 42.059 0.208 0.000 0.967 249 L HN 0.835 nan 8.230 nan 0.000 0.460 250 G N -0.590 108.362 108.800 0.253 0.000 2.428 250 G HA2 0.441 4.393 3.960 -0.014 0.000 0.304 250 G HA3 0.441 4.393 3.960 -0.014 0.000 0.304 250 G C -1.978 173.098 174.900 0.293 0.000 1.303 250 G CA -0.365 44.933 45.100 0.330 0.000 0.825 250 G HN -0.042 nan 8.290 nan 0.000 0.484 251 F N -1.122 119.005 119.950 0.296 0.000 2.693 251 F HA 0.847 5.366 4.527 -0.013 0.000 0.309 251 F C -0.427 175.608 175.800 0.391 0.000 1.129 251 F CA -0.949 57.198 58.000 0.244 0.000 0.948 251 F CB 1.803 40.850 39.000 0.078 0.000 1.315 251 F HN 0.953 nan 8.300 nan 0.000 0.447 252 S N -0.141 115.889 115.700 0.550 0.000 2.647 252 S HA 0.500 4.962 4.470 -0.014 0.000 0.300 252 S C -0.181 174.659 174.600 0.400 0.000 1.129 252 S CA 0.083 58.534 58.200 0.418 0.000 1.029 252 S CB 1.335 64.745 63.200 0.351 0.000 1.007 252 S HN 1.268 nan 8.310 nan 0.000 0.484 253 S N 1.209 117.118 115.700 0.349 0.000 2.556 253 S HA 0.232 4.694 4.470 -0.014 0.000 0.216 253 S C 0.013 174.618 174.600 0.010 0.000 0.970 253 S CA -0.354 57.933 58.200 0.145 0.000 0.912 253 S CB -0.338 63.012 63.200 0.250 0.000 0.790 253 S HN 0.780 nan 8.310 nan 0.000 0.504 254 D N 0.299 120.725 120.400 0.043 0.000 2.506 254 D HA 0.677 5.309 4.640 -0.014 0.000 0.254 254 D C 0.942 177.163 176.300 -0.132 0.000 1.089 254 D CA 0.121 54.105 54.000 -0.028 0.000 1.050 254 D CB 0.988 41.809 40.800 0.036 0.000 1.221 254 D HN 0.323 nan 8.370 nan 0.000 0.589 255 G N 1.380 110.032 108.800 -0.247 0.000 2.662 255 G HA2 -0.270 3.682 3.960 -0.014 0.000 0.236 255 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.236 255 G C 0.607 174.998 174.900 -0.849 0.000 1.212 255 G CA 0.548 45.272 45.100 -0.627 0.000 0.968 255 G HN 0.615 nan 8.290 nan 0.000 0.576 256 D N 0.588 120.070 120.400 -1.531 0.000 2.264 256 D HA 0.060 4.692 4.640 -0.014 0.000 0.208 256 D C 1.101 177.081 176.300 -0.534 0.000 0.966 256 D CA 2.118 55.590 54.000 -0.880 0.000 0.864 256 D CB -0.006 40.280 40.800 -0.855 0.000 0.933 256 D HN 0.642 nan 8.370 nan 0.000 0.499 257 D N -1.224 118.867 120.400 -0.516 0.000 1.598 257 D HA -0.116 4.516 4.640 -0.014 0.000 0.248 257 D C -0.161 175.938 176.300 -0.335 0.000 0.798 257 D CA 0.286 54.085 54.000 -0.335 0.000 1.124 257 D CB -0.702 39.927 40.800 -0.285 0.000 1.461 257 D HN 0.244 nan 8.370 nan 0.000 0.769 258 L N 1.681 122.719 121.223 -0.309 0.000 2.406 258 L HA 0.584 4.916 4.340 -0.014 0.000 0.270 258 L C -0.730 176.158 176.870 0.031 0.000 0.982 258 L CA -0.469 54.147 54.840 -0.373 0.000 0.843 258 L CB 2.240 43.995 42.059 -0.507 0.000 1.225 258 L HN 0.099 nan 8.230 nan 0.000 0.412 259 C N 3.943 123.411 119.300 0.281 0.000 2.698 259 C HA 0.706 5.158 4.460 -0.014 0.000 0.309 259 C C -0.247 175.014 174.990 0.451 0.000 1.186 259 C CA -0.785 58.456 59.018 0.371 0.000 1.474 259 C CB 2.176 30.124 27.740 0.347 0.000 2.020 259 C HN 0.624 nan 8.230 nan 0.000 0.474 260 L N 2.676 124.075 121.223 0.292 0.000 2.385 260 L HA 0.744 5.075 4.340 -0.014 0.000 0.273 260 L C -0.764 176.051 176.870 -0.091 0.000 0.990 260 L CA -0.516 54.351 54.840 0.046 0.000 0.821 260 L CB 1.710 43.744 42.059 -0.042 0.000 1.279 260 L HN 0.356 nan 8.230 nan 0.000 0.412 261 V N 3.094 122.858 119.914 -0.250 0.000 2.357 261 V HA 0.465 4.577 4.120 -0.014 0.000 0.284 261 V C -0.824 175.108 176.094 -0.270 0.000 1.018 261 V CA -0.580 61.620 62.300 -0.167 0.000 0.841 261 V CB 1.043 32.778 31.823 -0.148 0.000 0.991 261 V HN 0.454 nan 8.190 nan 0.000 0.437 262 Y N 2.103 122.444 120.300 0.070 0.000 2.587 262 Y HA 0.601 5.143 4.550 -0.014 0.000 0.337 262 Y C 0.316 176.264 175.900 0.079 0.000 1.065 262 Y CA -1.380 56.769 58.100 0.081 0.000 1.126 262 Y CB 1.479 39.983 38.460 0.072 0.000 1.279 262 Y HN 0.327 nan 8.280 nan 0.000 0.489 263 V N 1.965 122.032 119.914 0.254 0.000 2.599 263 V HA -0.182 3.930 4.120 -0.014 0.000 0.300 263 V C -0.257 175.941 176.094 0.173 0.000 1.034 263 V CA -0.105 62.300 62.300 0.175 0.000 1.115 263 V CB -0.490 31.409 31.823 0.127 0.000 0.934 263 V HN 0.662 nan 8.190 nan 0.000 0.485 264 Y N 6.084 126.394 120.300 0.016 0.000 2.425 264 Y HA 0.266 4.809 4.550 -0.011 0.000 0.331 264 Y C 0.400 176.276 175.900 -0.039 0.000 1.157 264 Y CA -0.337 57.747 58.100 -0.027 0.000 1.372 264 Y CB 0.646 39.062 38.460 -0.074 0.000 1.253 264 Y HN 0.492 nan 8.280 nan 0.000 0.536 265 M N 9.202 128.421 119.600 -0.636 0.000 2.036 265 M HA 0.225 4.697 4.480 -0.014 0.000 0.337 265 M C -2.096 173.700 176.300 -0.839 0.000 1.012 265 M CA -2.318 52.650 55.300 -0.553 0.000 0.962 265 M CB 0.774 33.170 32.600 -0.341 0.000 1.423 265 M HN 0.492 nan 8.290 nan 0.000 0.405 266 P HA -0.062 nan 4.420 nan 0.000 0.225 266 P C 0.641 177.740 177.300 -0.337 0.000 1.148 266 P CA 1.191 64.022 63.100 -0.448 0.000 0.779 266 P CB 0.308 31.928 31.700 -0.133 0.000 0.780 267 N N -0.966 117.491 118.700 -0.405 0.000 2.235 267 N HA 0.141 4.873 4.740 -0.014 0.000 0.209 267 N C 1.131 176.486 175.510 -0.259 0.000 1.122 267 N CA 0.796 53.609 53.050 -0.396 0.000 0.845 267 N CB 0.458 38.449 38.487 -0.828 0.000 1.004 267 N HN 0.070 nan 8.380 nan 0.000 0.499 268 G N 1.170 109.820 108.800 -0.249 0.000 2.569 268 G HA2 -0.300 3.652 3.960 -0.014 0.000 0.259 268 G HA3 -0.300 3.652 3.960 -0.014 0.000 0.259 268 G C -0.091 174.727 174.900 -0.137 0.000 1.263 268 G CA 0.134 45.131 45.100 -0.172 0.000 0.928 268 G HN 0.467 nan 8.290 nan 0.000 0.572 269 S N -0.643 115.005 115.700 -0.087 0.000 2.616 269 S HA 0.573 5.035 4.470 -0.014 0.000 0.277 269 S C 1.383 175.970 174.600 -0.022 0.000 1.234 269 S CA 0.281 58.442 58.200 -0.065 0.000 1.028 269 S CB 1.828 64.991 63.200 -0.062 0.000 0.988 269 S HN 1.900 nan 8.310 nan 0.000 0.522 270 L N 2.025 123.243 121.223 -0.008 0.000 2.043 270 L HA -0.061 4.271 4.340 -0.014 0.000 0.212 270 L C 2.099 178.990 176.870 0.034 0.000 1.075 270 L CA 1.879 56.736 54.840 0.028 0.000 0.752 270 L CB -1.172 40.903 42.059 0.025 0.000 0.891 270 L HN 0.883 nan 8.230 nan 0.000 0.432 271 L N -0.368 120.868 121.223 0.022 0.000 1.989 271 L HA -0.252 4.080 4.340 -0.014 0.000 0.211 271 L C 2.080 178.971 176.870 0.036 0.000 1.071 271 L CA 2.246 57.108 54.840 0.036 0.000 0.749 271 L CB -0.969 41.109 42.059 0.032 0.000 0.890 271 L HN 0.339 nan 8.230 nan 0.000 0.431 272 D N -0.778 119.635 120.400 0.023 0.000 2.144 272 D HA -0.139 4.493 4.640 -0.014 0.000 0.199 272 D C 2.249 178.574 176.300 0.043 0.000 0.984 272 D CA 0.859 54.875 54.000 0.026 0.000 0.834 272 D CB -0.189 40.616 40.800 0.008 0.000 0.955 272 D HN 0.318 nan 8.370 nan 0.000 0.465 273 R N 0.223 120.757 120.500 0.057 0.000 2.119 273 R HA 0.084 4.416 4.340 -0.014 0.000 0.222 273 R C 2.499 178.844 176.300 0.075 0.000 1.088 273 R CA 0.131 56.285 56.100 0.090 0.000 0.984 273 R CB -0.672 29.720 30.300 0.152 0.000 0.884 273 R HN 0.306 nan 8.270 nan 0.000 0.447 274 L N 1.037 122.299 121.223 0.064 0.000 2.141 274 L HA -0.099 4.233 4.340 -0.014 0.000 0.209 274 L C 2.137 179.039 176.870 0.053 0.000 1.094 274 L CA 1.521 56.397 54.840 0.059 0.000 0.763 274 L CB -0.386 41.708 42.059 0.058 0.000 0.908 274 L HN 0.192 nan 8.230 nan 0.000 0.437 275 S N -2.232 113.497 115.700 0.049 0.000 2.593 275 S HA -0.046 4.416 4.470 -0.014 0.000 0.217 275 S C 1.090 175.715 174.600 0.041 0.000 0.966 275 S CA 0.038 58.264 58.200 0.043 0.000 0.914 275 S CB -0.601 62.623 63.200 0.041 0.000 0.776 275 S HN 0.460 nan 8.310 nan 0.000 0.523 276 C N 0.861 120.189 119.300 0.046 0.000 4.268 276 C HA -0.147 4.305 4.460 -0.014 0.000 0.299 276 C C 0.469 175.483 174.990 0.040 0.000 1.429 276 C CA -0.262 58.783 59.018 0.045 0.000 2.018 276 C CB -3.142 24.622 27.740 0.039 0.000 1.277 276 C HN 0.813 nan 8.230 nan 0.000 0.767 277 L N 1.984 123.230 121.223 0.038 0.000 2.578 277 L HA 0.189 4.521 4.340 -0.014 0.000 0.279 277 L C 1.029 177.919 176.870 0.032 0.000 1.227 277 L CA 1.701 56.560 54.840 0.032 0.000 0.900 277 L CB 0.195 42.270 42.059 0.026 0.000 1.144 277 L HN 0.513 nan 8.230 nan 0.000 0.496 278 D N 3.546 123.963 120.400 0.029 0.000 2.945 278 D HA -0.205 4.427 4.640 -0.014 0.000 0.225 278 D C 0.938 177.258 176.300 0.032 0.000 1.158 278 D CA 1.245 55.262 54.000 0.029 0.000 0.805 278 D CB -1.560 39.257 40.800 0.028 0.000 1.098 278 D HN 1.255 nan 8.370 nan 0.000 0.426 279 G N -0.792 108.028 108.800 0.033 0.000 2.132 279 G HA2 -0.269 3.683 3.960 -0.014 0.000 0.234 279 G HA3 -0.269 3.683 3.960 -0.014 0.000 0.234 279 G C 0.449 175.373 174.900 0.040 0.000 0.989 279 G CA 0.867 45.987 45.100 0.033 0.000 0.676 279 G HN 1.013 nan 8.290 nan 0.000 0.522 280 T N 0.069 114.653 114.554 0.050 0.000 2.913 280 T HA 0.609 4.951 4.350 -0.014 0.000 0.297 280 T C -1.555 173.178 174.700 0.055 0.000 1.029 280 T CA -0.966 61.173 62.100 0.066 0.000 1.104 280 T CB 2.094 71.018 68.868 0.093 0.000 0.964 280 T HN 0.237 nan 8.240 nan 0.000 0.532 281 P HA 0.289 nan 4.420 nan 0.000 0.271 281 P C -2.625 174.689 177.300 0.022 0.000 1.218 281 P CA -1.424 61.692 63.100 0.027 0.000 0.780 281 P CB -0.748 30.960 31.700 0.013 0.000 0.901 282 P HA 0.077 nan 4.420 nan 0.000 0.265 282 P C -0.089 177.209 177.300 -0.003 0.000 1.187 282 P CA 0.300 63.413 63.100 0.021 0.000 0.766 282 P CB 0.237 31.953 31.700 0.027 0.000 0.820 283 L N 1.889 123.110 121.223 -0.002 0.000 2.410 283 L HA 0.108 4.440 4.340 -0.014 0.000 0.273 283 L C 1.194 178.065 176.870 0.002 0.000 1.152 283 L CA -0.165 54.646 54.840 -0.048 0.000 0.855 283 L CB 0.120 42.160 42.059 -0.032 0.000 1.129 283 L HN 0.477 nan 8.230 nan 0.000 0.463 284 S N 2.477 118.165 115.700 -0.019 0.000 2.584 284 S HA -0.039 4.423 4.470 -0.014 0.000 0.270 284 S C 0.921 175.606 174.600 0.141 0.000 1.346 284 S CA -0.625 57.619 58.200 0.073 0.000 1.018 284 S CB 0.640 63.871 63.200 0.052 0.000 0.899 284 S HN 0.867 nan 8.310 nan 0.000 0.542 285 W N 1.768 123.092 121.300 0.040 0.000 2.338 285 W HA -0.230 4.422 4.660 -0.013 0.000 0.304 285 W C 1.643 178.157 176.519 -0.010 0.000 1.212 285 W CA 1.997 59.348 57.345 0.011 0.000 1.264 285 W CB -0.612 28.847 29.460 -0.001 0.000 1.142 285 W HN 0.959 nan 8.180 nan 0.000 0.512 286 H N -0.192 118.815 119.070 -0.105 0.000 2.319 286 H HA -0.240 4.308 4.556 -0.013 0.000 0.299 286 H C 2.091 177.275 175.328 -0.240 0.000 1.092 286 H CA 2.777 58.706 56.048 -0.199 0.000 1.302 286 H CB -0.686 29.038 29.762 -0.063 0.000 1.373 286 H HN 0.039 nan 8.280 nan 0.000 0.497 287 M N 0.490 120.052 119.600 -0.063 0.000 2.117 287 M HA -0.123 4.349 4.480 -0.014 0.000 0.262 287 M C 1.916 178.118 176.300 -0.164 0.000 1.065 287 M CA 1.526 56.753 55.300 -0.120 0.000 1.114 287 M CB -0.055 32.438 32.600 -0.177 0.000 1.361 287 M HN 0.070 nan 8.290 nan 0.000 0.408 288 R N -1.424 118.941 120.500 -0.224 0.000 2.105 288 R HA -0.163 4.168 4.340 -0.014 0.000 0.239 288 R C 2.309 178.376 176.300 -0.388 0.000 1.135 288 R CA 1.701 57.643 56.100 -0.262 0.000 0.967 288 R CB -1.057 29.107 30.300 -0.226 0.000 0.861 288 R HN 0.436 nan 8.270 nan 0.000 0.442 289 C N 0.731 119.663 119.300 -0.614 0.000 2.429 289 C HA -0.075 4.377 4.460 -0.014 0.000 0.277 289 C C 2.380 177.228 174.990 -0.237 0.000 1.262 289 C CA 0.684 59.396 59.018 -0.510 0.000 1.733 289 C CB -0.594 26.774 27.740 -0.620 0.000 2.010 289 C HN 0.457 nan 8.230 nan 0.000 0.483 290 K N 0.797 121.089 120.400 -0.180 0.000 2.063 290 K HA -0.107 4.205 4.320 -0.014 0.000 0.208 290 K C 1.702 178.280 176.600 -0.037 0.000 1.048 290 K CA 1.422 57.662 56.287 -0.079 0.000 0.928 290 K CB -0.261 32.211 32.500 -0.047 0.000 0.713 290 K HN 0.498 nan 8.250 nan 0.000 0.442 291 I N 0.821 121.367 120.570 -0.039 0.000 2.226 291 I HA -0.275 3.887 4.170 -0.014 0.000 0.245 291 I C 2.476 178.614 176.117 0.035 0.000 1.100 291 I CA 1.037 62.342 61.300 0.009 0.000 1.374 291 I CB -0.378 37.632 38.000 0.018 0.000 1.057 291 I HN 0.174 nan 8.210 nan 0.000 0.413 292 A N 0.283 123.106 122.820 0.005 0.000 1.902 292 A HA -0.263 4.049 4.320 -0.014 0.000 0.217 292 A C 2.261 179.942 177.584 0.161 0.000 1.181 292 A CA 1.648 53.742 52.037 0.096 0.000 0.623 292 A CB -0.599 18.392 19.000 -0.015 0.000 0.818 292 A HN 0.465 nan 8.150 nan 0.000 0.443 293 Q N -0.825 119.006 119.800 0.052 0.000 2.046 293 Q HA -0.070 4.262 4.340 -0.014 0.000 0.200 293 Q C 2.283 178.298 176.000 0.026 0.000 0.975 293 Q CA 1.169 56.993 55.803 0.036 0.000 0.836 293 Q CB -0.480 28.259 28.738 0.001 0.000 0.896 293 Q HN 0.673 nan 8.270 nan 0.000 0.428 294 G N 0.960 109.777 108.800 0.028 0.000 2.459 294 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.217 294 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.217 294 G C 1.523 176.427 174.900 0.008 0.000 1.183 294 G CA 1.035 46.153 45.100 0.030 0.000 0.776 294 G HN 0.431 nan 8.290 nan 0.000 0.552 295 A N 1.173 124.003 122.820 0.018 0.000 1.908 295 A HA 0.185 4.497 4.320 -0.014 0.000 0.218 295 A C 2.833 180.256 177.584 -0.269 0.000 1.181 295 A CA 2.532 54.545 52.037 -0.042 0.000 0.627 295 A CB -0.868 18.216 19.000 0.141 0.000 0.818 295 A HN 0.909 nan 8.150 nan 0.000 0.445 296 A N 0.125 122.754 122.820 -0.318 0.000 1.933 296 A HA -0.184 4.128 4.320 -0.014 0.000 0.218 296 A C 1.867 179.273 177.584 -0.296 0.000 1.175 296 A CA 1.776 53.505 52.037 -0.514 0.000 0.628 296 A CB -0.618 18.212 19.000 -0.282 0.000 0.814 296 A HN 0.560 nan 8.150 nan 0.000 0.444 297 N N 0.422 119.031 118.700 -0.151 0.000 2.166 297 N HA -0.103 4.629 4.740 -0.014 0.000 0.186 297 N C 1.812 177.180 175.510 -0.238 0.000 1.019 297 N CA 1.477 54.467 53.050 -0.100 0.000 0.856 297 N CB -0.866 37.653 38.487 0.053 0.000 0.993 297 N HN 0.467 nan 8.380 nan 0.000 0.426 298 G N 1.310 109.987 108.800 -0.205 0.000 2.421 298 G HA2 -0.157 3.795 3.960 -0.014 0.000 0.216 298 G HA3 -0.157 3.795 3.960 -0.014 0.000 0.216 298 G C 1.618 176.404 174.900 -0.189 0.000 1.171 298 G CA 0.498 45.471 45.100 -0.212 0.000 0.775 298 G HN 0.279 nan 8.290 nan 0.000 0.543 299 I N 0.913 121.310 120.570 -0.288 0.000 2.226 299 I HA -0.179 3.983 4.170 -0.014 0.000 0.245 299 I C 2.564 178.419 176.117 -0.437 0.000 1.100 299 I CA 1.288 62.343 61.300 -0.408 0.000 1.374 299 I CB -0.345 37.300 38.000 -0.591 0.000 1.057 299 I HN 0.170 nan 8.210 nan 0.000 0.413 300 N N 1.367 119.875 118.700 -0.320 0.000 2.061 300 N HA -0.295 4.437 4.740 -0.014 0.000 0.193 300 N C 1.880 177.320 175.510 -0.118 0.000 1.030 300 N CA 1.712 54.645 53.050 -0.194 0.000 0.856 300 N CB -0.382 38.029 38.487 -0.125 0.000 1.023 300 N HN 0.308 nan 8.380 nan 0.000 0.424 301 F N 0.768 120.545 119.950 -0.288 0.000 2.095 301 F HA -0.092 4.427 4.527 -0.013 0.000 0.298 301 F C 1.884 177.615 175.800 -0.115 0.000 1.104 301 F CA 1.273 59.129 58.000 -0.240 0.000 1.232 301 F CB -0.348 38.368 39.000 -0.473 0.000 0.987 301 F HN 0.087 nan 8.300 nan 0.000 0.475 302 L N -0.443 120.756 121.223 -0.039 0.000 2.012 302 L HA -0.298 4.033 4.340 -0.014 0.000 0.210 302 L C 2.573 179.478 176.870 0.058 0.000 1.073 302 L CA 2.017 56.871 54.840 0.023 0.000 0.748 302 L CB -1.116 41.047 42.059 0.174 0.000 0.891 302 L HN 0.263 nan 8.230 nan 0.000 0.431 303 H N -0.820 118.188 119.070 -0.104 0.000 2.389 303 H HA -0.130 4.418 4.556 -0.013 0.000 0.299 303 H C 2.154 177.316 175.328 -0.277 0.000 1.081 303 H CA 0.819 56.789 56.048 -0.129 0.000 1.345 303 H CB 0.243 29.953 29.762 -0.086 0.000 1.393 303 H HN 0.404 nan 8.280 nan 0.000 0.520 304 E N 0.629 120.720 120.200 -0.182 0.000 2.160 304 E HA -0.125 4.217 4.350 -0.014 0.000 0.195 304 E C 1.022 177.266 176.600 -0.593 0.000 0.991 304 E CA 0.644 56.844 56.400 -0.333 0.000 0.810 304 E CB 0.114 29.667 29.700 -0.245 0.000 0.742 304 E HN 0.438 nan 8.360 nan 0.000 0.466 305 N N 0.289 118.676 118.700 -0.521 0.000 2.295 305 N HA 0.009 4.741 4.740 -0.014 0.000 0.221 305 N C -0.904 174.467 175.510 -0.231 0.000 1.129 305 N CA 0.191 53.004 53.050 -0.395 0.000 0.836 305 N CB 0.347 38.616 38.487 -0.364 0.000 1.040 305 N HN 0.238 nan 8.380 nan 0.000 0.494 306 H N -0.658 118.338 119.070 -0.124 0.000 2.770 306 H HA -0.154 4.393 4.556 -0.013 0.000 0.309 306 H C -0.488 174.657 175.328 -0.305 0.000 1.206 306 H CA 0.729 56.666 56.048 -0.185 0.000 1.147 306 H CB -2.148 27.491 29.762 -0.206 0.000 1.422 306 H HN 0.386 nan 8.280 nan 0.000 0.420 307 H N -0.030 119.066 119.070 0.044 0.000 2.524 307 H HA 0.510 5.059 4.556 -0.013 0.000 0.353 307 H C 0.460 175.876 175.328 0.146 0.000 1.136 307 H CA -0.810 55.289 56.048 0.085 0.000 1.193 307 H CB 1.494 31.306 29.762 0.083 0.000 1.558 307 H HN 0.150 nan 8.280 nan 0.000 0.515 308 I N 2.739 123.452 120.570 0.238 0.000 2.362 308 I HA 0.033 4.195 4.170 -0.014 0.000 0.289 308 I C 1.554 177.830 176.117 0.266 0.000 0.994 308 I CA -0.445 60.987 61.300 0.219 0.000 1.158 308 I CB 1.651 39.709 38.000 0.095 0.000 1.315 308 I HN 0.640 nan 8.210 nan 0.000 0.451 309 H N 7.098 126.295 119.070 0.211 0.000 2.333 309 H HA 0.040 4.588 4.556 -0.014 0.000 0.302 309 H C 0.997 176.376 175.328 0.085 0.000 1.075 309 H CA 1.727 57.867 56.048 0.154 0.000 1.348 309 H CB 0.474 30.297 29.762 0.101 0.000 1.393 309 H HN 0.623 nan 8.280 nan 0.000 0.509 310 R N -0.722 119.931 120.500 0.255 0.000 3.785 310 R HA -0.161 4.170 4.340 -0.014 0.000 0.476 310 R C -0.562 175.836 176.300 0.164 0.000 0.905 310 R CA 1.195 57.389 56.100 0.156 0.000 1.412 310 R CB -1.531 28.813 30.300 0.073 0.000 2.077 310 R HN 0.323 nan 8.270 nan 0.000 0.504 311 D N 0.426 121.022 120.400 0.326 0.000 2.997 311 D HA 0.211 4.843 4.640 -0.014 0.000 0.362 311 D C -0.505 175.841 176.300 0.077 0.000 1.298 311 D CA -0.261 53.843 54.000 0.173 0.000 0.756 311 D CB 0.278 41.118 40.800 0.067 0.000 1.216 311 D HN 0.034 nan 8.370 nan 0.000 0.496 312 I N 2.487 123.038 120.570 -0.033 0.000 2.452 312 I HA 0.184 4.345 4.170 -0.014 0.000 0.287 312 I C 0.641 176.585 176.117 -0.290 0.000 1.079 312 I CA 0.405 61.569 61.300 -0.227 0.000 1.387 312 I CB 0.076 38.013 38.000 -0.105 0.000 1.404 312 I HN 0.238 nan 8.210 nan 0.000 0.522 313 K N 2.334 122.502 120.400 -0.387 0.000 2.625 313 K HA 0.258 4.570 4.320 -0.014 0.000 0.284 313 K C 0.281 176.703 176.600 -0.296 0.000 0.984 313 K CA -0.584 55.293 56.287 -0.684 0.000 0.865 313 K CB 0.787 32.473 32.500 -1.357 0.000 1.468 313 K HN 0.309 nan 8.250 nan 0.000 0.407 314 S N 0.082 115.703 115.700 -0.132 0.000 2.419 314 S HA -0.164 4.298 4.470 -0.014 0.000 0.233 314 S C 1.987 176.553 174.600 -0.058 0.000 1.016 314 S CA 0.998 59.182 58.200 -0.027 0.000 0.974 314 S CB -0.525 62.713 63.200 0.063 0.000 0.786 314 S HN 0.674 nan 8.310 nan 0.000 0.492 315 A N 2.440 125.207 122.820 -0.088 0.000 2.019 315 A HA 0.001 4.312 4.320 -0.014 0.000 0.219 315 A C 1.718 179.232 177.584 -0.117 0.000 1.164 315 A CA 1.313 53.299 52.037 -0.085 0.000 0.644 315 A CB -0.488 18.466 19.000 -0.076 0.000 0.805 315 A HN 0.548 nan 8.150 nan 0.000 0.449 316 N N -0.399 118.208 118.700 -0.154 0.000 2.279 316 N HA 0.277 5.009 4.740 -0.014 0.000 0.226 316 N C -0.729 174.682 175.510 -0.164 0.000 1.126 316 N CA 0.200 53.151 53.050 -0.166 0.000 0.846 316 N CB 0.368 38.752 38.487 -0.172 0.000 1.050 316 N HN 0.427 nan 8.380 nan 0.000 0.502 317 I N 1.545 122.044 120.570 -0.119 0.000 2.390 317 I HA 0.278 4.440 4.170 -0.014 0.000 0.283 317 I C -0.232 175.839 176.117 -0.077 0.000 1.016 317 I CA -0.463 60.786 61.300 -0.085 0.000 1.151 317 I CB 1.354 39.330 38.000 -0.040 0.000 1.293 317 I HN -0.281 nan 8.210 nan 0.000 0.458 318 L N 6.431 127.599 121.223 -0.091 0.000 2.387 318 L HA 0.611 4.943 4.340 -0.014 0.000 0.266 318 L C -0.546 176.262 176.870 -0.104 0.000 1.059 318 L CA -0.917 53.855 54.840 -0.114 0.000 0.801 318 L CB 1.407 43.377 42.059 -0.149 0.000 1.223 318 L HN 0.411 nan 8.230 nan 0.000 0.456 319 L N 1.145 122.275 121.223 -0.155 0.000 2.381 319 L HA 0.353 4.685 4.340 -0.014 0.000 0.274 319 L C -0.608 176.087 176.870 -0.292 0.000 0.988 319 L CA -0.889 53.837 54.840 -0.190 0.000 0.824 319 L CB 1.848 43.785 42.059 -0.202 0.000 1.263 319 L HN 0.619 nan 8.230 nan 0.000 0.410 320 D N 0.849 121.109 120.400 -0.233 0.000 2.478 320 D HA 0.003 4.635 4.640 -0.014 0.000 0.274 320 D C 0.872 176.989 176.300 -0.304 0.000 1.234 320 D CA -0.421 53.440 54.000 -0.230 0.000 1.069 320 D CB 0.723 41.450 40.800 -0.122 0.000 1.113 320 D HN 0.474 nan 8.370 nan 0.000 0.571 321 E N -0.553 119.530 120.200 -0.195 0.000 2.160 321 E HA -0.129 4.213 4.350 -0.014 0.000 0.195 321 E C 1.572 178.120 176.600 -0.086 0.000 0.991 321 E CA 1.800 58.105 56.400 -0.158 0.000 0.810 321 E CB -0.619 29.052 29.700 -0.049 0.000 0.742 321 E HN 0.513 nan 8.360 nan 0.000 0.466 322 A N -1.304 121.505 122.820 -0.019 0.000 2.275 322 A HA 0.206 4.518 4.320 -0.014 0.000 0.212 322 A C 0.128 177.868 177.584 0.259 0.000 1.201 322 A CA 0.168 52.277 52.037 0.120 0.000 0.843 322 A CB -0.561 18.481 19.000 0.070 0.000 0.873 322 A HN 0.338 nan 8.150 nan 0.000 0.492 323 F N -1.119 118.818 119.950 -0.022 0.000 3.018 323 F HA -0.187 4.332 4.527 -0.013 0.000 0.287 323 F C 0.591 176.376 175.800 -0.025 0.000 0.813 323 F CA 0.789 58.774 58.000 -0.025 0.000 1.209 323 F CB -2.587 36.401 39.000 -0.019 0.000 1.321 323 F HN 0.095 nan 8.300 nan 0.000 0.477 324 T N 1.060 115.657 114.554 0.071 0.000 2.888 324 T HA 0.508 4.850 4.350 -0.014 0.000 0.301 324 T C 0.680 175.391 174.700 0.018 0.000 1.001 324 T CA 0.264 62.387 62.100 0.038 0.000 1.147 324 T CB 1.016 69.890 68.868 0.010 0.000 0.931 324 T HN 0.524 nan 8.240 nan 0.000 0.541 325 A N 3.768 126.606 122.820 0.030 0.000 2.450 325 A HA 0.477 4.789 4.320 -0.014 0.000 0.255 325 A C 0.253 177.844 177.584 0.012 0.000 1.096 325 A CA -0.228 51.821 52.037 0.019 0.000 0.778 325 A CB 0.116 19.135 19.000 0.032 0.000 1.031 325 A HN 0.643 nan 8.150 nan 0.000 0.494 326 K N 2.701 123.098 120.400 -0.006 0.000 2.535 326 K HA 0.408 4.720 4.320 -0.014 0.000 0.253 326 K C -0.550 176.048 176.600 -0.003 0.000 0.953 326 K CA -0.392 55.901 56.287 0.011 0.000 0.863 326 K CB 1.042 33.540 32.500 -0.005 0.000 1.111 326 K HN 0.596 nan 8.250 nan 0.000 0.431 327 I N 2.872 123.460 120.570 0.030 0.000 2.618 327 I HA 0.065 4.226 4.170 -0.014 0.000 0.284 327 I C 0.774 176.879 176.117 -0.020 0.000 1.146 327 I CA 0.371 61.656 61.300 -0.024 0.000 1.425 327 I CB -0.048 37.962 38.000 0.017 0.000 1.383 327 I HN 0.687 nan 8.210 nan 0.000 0.562 328 S N 4.325 119.883 115.700 -0.237 0.000 2.740 328 S HA 0.516 4.978 4.470 -0.014 0.000 0.300 328 S C -0.769 173.472 174.600 -0.598 0.000 1.147 328 S CA -0.808 57.176 58.200 -0.360 0.000 0.871 328 S CB 2.494 65.552 63.200 -0.237 0.000 1.173 328 S HN 0.662 nan 8.310 nan 0.000 0.510 329 D N 0.077 120.163 120.400 -0.524 0.000 4.044 329 D HA -0.125 4.507 4.640 -0.014 0.000 0.242 329 D C -1.070 174.819 176.300 -0.685 0.000 1.076 329 D CA 0.509 54.270 54.000 -0.397 0.000 1.171 329 D CB -1.027 39.635 40.800 -0.230 0.000 0.866 329 D HN 0.547 nan 8.370 nan 0.000 0.413 330 F N -0.244 119.628 119.950 -0.129 0.000 2.647 330 F HA 0.280 4.798 4.527 -0.014 0.000 0.300 330 F C 2.230 177.935 175.800 -0.159 0.000 1.106 330 F CA 0.042 57.910 58.000 -0.219 0.000 1.313 330 F CB 0.660 39.587 39.000 -0.120 0.000 1.007 330 F HN 0.349 nan 8.300 nan 0.000 0.536 331 G N 0.494 109.276 108.800 -0.029 0.000 2.432 331 G HA2 -0.162 3.790 3.960 -0.014 0.000 0.219 331 G HA3 -0.162 3.790 3.960 -0.014 0.000 0.219 331 G C 1.441 176.331 174.900 -0.016 0.000 1.135 331 G CA 0.737 45.835 45.100 -0.003 0.000 0.767 331 G HN 0.402 nan 8.290 nan 0.000 0.550 332 L N 0.414 121.597 121.223 -0.066 0.000 2.616 332 L HA 0.390 4.722 4.340 -0.014 0.000 0.229 332 L C 1.641 178.498 176.870 -0.023 0.000 1.110 332 L CA -0.377 54.438 54.840 -0.042 0.000 0.884 332 L CB -0.011 42.019 42.059 -0.050 0.000 1.115 332 L HN 0.171 nan 8.230 nan 0.000 0.481 333 A N 1.251 124.054 122.820 -0.029 0.000 2.531 333 A HA 0.297 4.609 4.320 -0.014 0.000 0.236 333 A C 0.197 177.851 177.584 0.118 0.000 1.062 333 A CA 0.386 52.458 52.037 0.059 0.000 0.760 333 A CB 0.171 19.245 19.000 0.124 0.000 0.995 333 A HN 0.206 nan 8.150 nan 0.000 0.501 334 R N 0.277 120.868 120.500 0.150 0.000 2.807 334 R HA 0.638 4.970 4.340 -0.014 0.000 0.276 334 R C -0.565 175.799 176.300 0.107 0.000 0.979 334 R CA -0.428 55.742 56.100 0.116 0.000 0.928 334 R CB 2.151 32.486 30.300 0.059 0.000 1.191 334 R HN 0.849 nan 8.270 nan 0.000 0.471 335 A N 1.474 124.296 122.820 0.004 0.000 2.269 335 A HA 0.350 4.662 4.320 -0.014 0.000 0.302 335 A C 0.107 177.632 177.584 -0.097 0.000 1.266 335 A CA -0.440 51.501 52.037 -0.160 0.000 0.894 335 A CB 0.233 19.111 19.000 -0.204 0.000 1.147 335 A HN 0.679 nan 8.150 nan 0.000 0.537 336 S N 3.034 118.684 115.700 -0.084 0.000 2.513 336 S HA 0.584 5.046 4.470 -0.014 0.000 0.276 336 S C -0.281 174.281 174.600 -0.064 0.000 1.254 336 S CA -0.625 57.544 58.200 -0.052 0.000 1.053 336 S CB 1.167 64.340 63.200 -0.045 0.000 0.958 336 S HN 0.675 nan 8.310 nan 0.000 0.491 348 I N 3.718 124.293 120.570 0.008 0.000 2.421 348 I HA 0.120 4.282 4.170 -0.014 0.000 0.291 348 I C 0.872 176.997 176.117 0.014 0.000 1.089 348 I CA -0.304 61.003 61.300 0.010 0.000 1.354 348 I CB 0.651 38.655 38.000 0.007 0.000 1.413 348 I HN 0.192 nan 8.210 nan 0.000 0.513 349 V N 3.471 123.396 119.914 0.018 0.000 3.019 349 V HA 1.115 5.227 4.120 -0.014 0.000 0.317 349 V C 0.188 176.301 176.094 0.032 0.000 1.094 349 V CA -0.136 62.177 62.300 0.021 0.000 1.000 349 V CB 1.408 33.240 31.823 0.016 0.000 1.060 349 V HN 0.997 nan 8.190 nan 0.000 0.443 350 G N 1.052 109.873 108.800 0.035 0.000 2.343 350 G HA2 0.296 4.248 3.960 -0.014 0.000 0.465 350 G HA3 0.296 4.248 3.960 -0.014 0.000 0.465 350 G C -0.632 174.305 174.900 0.062 0.000 1.282 350 G CA -0.290 44.840 45.100 0.051 0.000 0.996 350 G HN 1.289 nan 8.290 nan 0.000 0.521 351 T N 1.191 115.803 114.554 0.097 0.000 2.772 351 T HA 0.533 4.875 4.350 -0.014 0.000 0.288 351 T C 1.606 176.426 174.700 0.201 0.000 0.994 351 T CA 0.365 62.553 62.100 0.146 0.000 0.951 351 T CB 1.397 70.366 68.868 0.168 0.000 0.933 351 T HN 0.721 nan 8.240 nan 0.000 0.447 352 T N 2.975 117.606 114.554 0.128 0.000 2.624 352 T HA -0.232 4.110 4.350 -0.014 0.000 0.268 352 T C 2.370 177.125 174.700 0.092 0.000 1.041 352 T CA 1.764 63.917 62.100 0.088 0.000 1.159 352 T CB -0.372 68.525 68.868 0.049 0.000 0.863 352 T HN 0.753 nan 8.240 nan 0.000 0.434 353 A N -0.156 122.708 122.820 0.073 0.000 2.131 353 A HA -0.047 4.265 4.320 -0.014 0.000 0.220 353 A C 1.622 179.117 177.584 -0.148 0.000 1.158 353 A CA 1.163 53.160 52.037 -0.065 0.000 0.665 353 A CB -0.725 18.173 19.000 -0.171 0.000 0.795 353 A HN 0.711 nan 8.150 nan 0.000 0.460 354 Y N -1.750 118.602 120.300 0.087 0.000 2.467 354 Y HA 0.392 4.934 4.550 -0.013 0.000 0.250 354 Y C 0.812 176.839 175.900 0.212 0.000 1.155 354 Y CA -0.338 57.839 58.100 0.128 0.000 1.249 354 Y CB 0.120 38.633 38.460 0.088 0.000 1.146 354 Y HN 0.121 nan 8.280 nan 0.000 0.524 355 M N 0.587 120.347 119.600 0.267 0.000 2.249 355 M HA 0.468 4.940 4.480 -0.014 0.000 0.351 355 M C 0.362 176.613 176.300 -0.082 0.000 1.180 355 M CA -0.620 54.767 55.300 0.145 0.000 1.127 355 M CB 1.019 33.664 32.600 0.074 0.000 1.546 355 M HN 0.134 nan 8.290 nan 0.000 0.461 356 A N 4.032 126.688 122.820 -0.273 0.000 2.425 356 A HA 0.316 4.628 4.320 -0.014 0.000 0.242 356 A C -1.897 175.440 177.584 -0.412 0.000 1.077 356 A CA -1.245 50.323 52.037 -0.781 0.000 0.781 356 A CB -0.388 18.351 19.000 -0.434 0.000 1.020 356 A HN 0.623 nan 8.150 nan 0.000 0.494 357 P HA -0.212 nan 4.420 nan 0.000 0.215 357 P C 1.409 178.635 177.300 -0.122 0.000 1.153 357 P CA 1.660 64.643 63.100 -0.195 0.000 0.853 357 P CB 0.078 31.687 31.700 -0.153 0.000 0.788 358 E N 0.442 120.573 120.200 -0.115 0.000 2.110 358 E HA -0.173 4.169 4.350 -0.014 0.000 0.193 358 E C 1.875 178.446 176.600 -0.049 0.000 0.988 358 E CA 1.782 58.144 56.400 -0.063 0.000 0.804 358 E CB -1.266 28.408 29.700 -0.044 0.000 0.745 358 E HN 0.151 nan 8.360 nan 0.000 0.458 359 A N 1.650 124.435 122.820 -0.058 0.000 1.933 359 A HA -0.028 4.283 4.320 -0.014 0.000 0.218 359 A C 2.456 180.027 177.584 -0.022 0.000 1.175 359 A CA 1.139 53.160 52.037 -0.026 0.000 0.628 359 A CB -0.687 18.307 19.000 -0.010 0.000 0.814 359 A HN 0.265 nan 8.150 nan 0.000 0.444 360 L N -1.281 119.918 121.223 -0.040 0.000 2.465 360 L HA -0.029 4.303 4.340 -0.014 0.000 0.224 360 L C 2.347 179.204 176.870 -0.022 0.000 1.145 360 L CA 0.642 55.466 54.840 -0.027 0.000 0.834 360 L CB -0.176 41.861 42.059 -0.037 0.000 0.944 360 L HN 0.310 nan 8.230 nan 0.000 0.451 361 R N -0.606 119.878 120.500 -0.026 0.000 2.334 361 R HA 0.205 4.536 4.340 -0.014 0.000 0.216 361 R C 1.207 177.500 176.300 -0.013 0.000 0.905 361 R CA 0.601 56.690 56.100 -0.019 0.000 1.064 361 R CB 0.593 30.880 30.300 -0.022 0.000 1.046 361 R HN 0.339 nan 8.270 nan 0.000 0.508 362 G N 1.205 109.998 108.800 -0.010 0.000 2.192 362 G HA2 -0.248 3.704 3.960 -0.014 0.000 0.193 362 G HA3 -0.248 3.704 3.960 -0.014 0.000 0.193 362 G C -0.158 174.739 174.900 -0.004 0.000 0.999 362 G CA -0.433 44.664 45.100 -0.005 0.000 0.659 362 G HN 0.335 nan 8.290 nan 0.000 0.503 363 E N 0.155 120.350 120.200 -0.008 0.000 2.354 363 E HA 0.561 4.903 4.350 -0.014 0.000 0.269 363 E C 0.157 176.756 176.600 -0.001 0.000 1.036 363 E CA -0.353 56.043 56.400 -0.007 0.000 0.876 363 E CB 0.453 30.145 29.700 -0.012 0.000 1.009 363 E HN 0.321 nan 8.360 nan 0.000 0.416 364 I N 3.692 124.262 120.570 -0.001 0.000 2.382 364 I HA 0.271 4.433 4.170 -0.014 0.000 0.285 364 I C -0.279 175.836 176.117 -0.004 0.000 1.007 364 I CA -0.312 60.991 61.300 0.005 0.000 1.142 364 I CB 1.793 39.797 38.000 0.007 0.000 1.289 364 I HN 0.388 nan 8.210 nan 0.000 0.453 365 T N 6.268 120.821 114.554 -0.002 0.000 2.942 365 T HA 0.371 4.713 4.350 -0.014 0.000 0.327 365 T C -2.330 172.353 174.700 -0.029 0.000 1.360 365 T CA -1.286 60.801 62.100 -0.022 0.000 1.055 365 T CB 2.125 70.984 68.868 -0.017 0.000 1.261 365 T HN 0.267 nan 8.240 nan 0.000 0.485 366 P HA -0.005 nan 4.420 nan 0.000 0.223 366 P C 1.104 178.380 177.300 -0.039 0.000 1.151 366 P CA 0.657 63.619 63.100 -0.230 0.000 0.787 366 P CB 0.140 31.453 31.700 -0.646 0.000 0.788 367 K N 0.090 120.489 120.400 -0.002 0.000 2.211 367 K HA -0.047 4.265 4.320 -0.014 0.000 0.204 367 K C 2.074 178.750 176.600 0.128 0.000 1.047 367 K CA 1.100 57.428 56.287 0.069 0.000 0.935 367 K CB -0.754 31.773 32.500 0.045 0.000 0.728 367 K HN 0.175 nan 8.250 nan 0.000 0.452 368 S N 1.641 117.405 115.700 0.107 0.000 2.387 368 S HA -0.097 4.365 4.470 -0.014 0.000 0.226 368 S C 1.374 176.102 174.600 0.213 0.000 1.026 368 S CA 1.114 59.396 58.200 0.137 0.000 0.972 368 S CB -0.140 63.110 63.200 0.083 0.000 0.814 368 S HN 0.261 nan 8.310 nan 0.000 0.477 369 D N 1.592 122.123 120.400 0.219 0.000 2.149 369 D HA -0.061 4.571 4.640 -0.014 0.000 0.198 369 D C 1.799 178.251 176.300 0.254 0.000 0.990 369 D CA 0.685 54.834 54.000 0.249 0.000 0.839 369 D CB -0.245 40.764 40.800 0.349 0.000 0.948 369 D HN 0.241 nan 8.370 nan 0.000 0.460 370 I N 0.104 120.833 120.570 0.266 0.000 2.179 370 I HA -0.264 3.898 4.170 -0.014 0.000 0.242 370 I C 2.277 178.551 176.117 0.262 0.000 1.088 370 I CA 0.969 62.420 61.300 0.251 0.000 1.357 370 I CB -1.329 36.795 38.000 0.207 0.000 1.051 370 I HN 0.089 nan 8.210 nan 0.000 0.409 371 Y N 1.878 122.263 120.300 0.142 0.000 2.128 371 Y HA -0.284 4.258 4.550 -0.014 0.000 0.284 371 Y C 2.900 178.877 175.900 0.128 0.000 1.154 371 Y CA 2.255 60.422 58.100 0.112 0.000 1.149 371 Y CB -0.119 38.395 38.460 0.090 0.000 0.976 371 Y HN 0.082 nan 8.280 nan 0.000 0.505 372 S N 0.202 116.117 115.700 0.359 0.000 2.370 372 S HA -0.255 4.207 4.470 -0.014 0.000 0.226 372 S C 1.806 176.548 174.600 0.236 0.000 1.033 372 S CA 1.522 59.911 58.200 0.315 0.000 1.011 372 S CB -0.951 62.415 63.200 0.277 0.000 0.852 372 S HN 0.613 nan 8.310 nan 0.000 0.457 373 F N 2.341 122.323 119.950 0.052 0.000 2.161 373 F HA -0.108 4.410 4.527 -0.014 0.000 0.300 373 F C 2.315 178.101 175.800 -0.022 0.000 1.089 373 F CA 1.080 59.082 58.000 0.003 0.000 1.282 373 F CB -0.605 38.384 39.000 -0.019 0.000 1.010 373 F HN 0.283 nan 8.300 nan 0.000 0.485 374 G N -0.194 108.531 108.800 -0.126 0.000 2.440 374 G HA2 -0.247 3.705 3.960 -0.014 0.000 0.218 374 G HA3 -0.247 3.705 3.960 -0.014 0.000 0.218 374 G C 1.647 176.376 174.900 -0.284 0.000 1.154 374 G CA 1.175 46.108 45.100 -0.278 0.000 0.767 374 G HN 0.325 nan 8.290 nan 0.000 0.552 375 V N 0.563 120.352 119.914 -0.208 0.000 2.343 375 V HA -0.174 3.938 4.120 -0.014 0.000 0.247 375 V C 3.031 179.074 176.094 -0.086 0.000 1.051 375 V CA 1.461 63.668 62.300 -0.155 0.000 1.036 375 V CB -0.474 31.275 31.823 -0.123 0.000 0.654 375 V HN 0.252 nan 8.190 nan 0.000 0.451 376 V N -0.057 119.840 119.914 -0.027 0.000 2.287 376 V HA -0.298 3.814 4.120 -0.014 0.000 0.248 376 V C 2.351 178.334 176.094 -0.186 0.000 1.053 376 V CA 2.131 64.400 62.300 -0.052 0.000 1.027 376 V CB -0.621 31.159 31.823 -0.072 0.000 0.646 376 V HN 0.453 nan 8.190 nan 0.000 0.447 377 L N -0.826 120.174 121.223 -0.373 0.000 2.079 377 L HA -0.200 4.132 4.340 -0.014 0.000 0.210 377 L C 2.393 179.197 176.870 -0.110 0.000 1.081 377 L CA 1.453 56.114 54.840 -0.299 0.000 0.752 377 L CB -0.505 41.320 42.059 -0.391 0.000 0.896 377 L HN 0.330 nan 8.230 nan 0.000 0.433 378 L N -0.749 120.410 121.223 -0.106 0.000 2.093 378 L HA -0.180 4.152 4.340 -0.014 0.000 0.208 378 L C 2.500 179.358 176.870 -0.020 0.000 1.085 378 L CA 1.151 55.966 54.840 -0.041 0.000 0.755 378 L CB -0.512 41.498 42.059 -0.082 0.000 0.904 378 L HN 0.302 nan 8.230 nan 0.000 0.435 379 E N 0.519 120.701 120.200 -0.029 0.000 2.058 379 E HA -0.235 4.107 4.350 -0.014 0.000 0.194 379 E C 2.290 178.912 176.600 0.036 0.000 0.997 379 E CA 1.321 57.726 56.400 0.008 0.000 0.801 379 E CB -0.122 29.599 29.700 0.034 0.000 0.746 379 E HN 0.462 nan 8.360 nan 0.000 0.450 380 I N 0.852 121.439 120.570 0.027 0.000 2.163 380 I HA -0.297 3.865 4.170 -0.014 0.000 0.243 380 I C 2.341 178.550 176.117 0.154 0.000 1.085 380 I CA 1.137 62.474 61.300 0.062 0.000 1.347 380 I CB -0.191 37.814 38.000 0.009 0.000 1.044 380 I HN 0.110 nan 8.210 nan 0.000 0.408 381 I N 0.224 120.894 120.570 0.165 0.000 2.252 381 I HA -0.260 3.902 4.170 -0.014 0.000 0.245 381 I C 2.583 178.770 176.117 0.117 0.000 1.102 381 I CA 2.008 63.431 61.300 0.205 0.000 1.385 381 I CB -0.441 37.654 38.000 0.159 0.000 1.064 381 I HN 0.379 nan 8.210 nan 0.000 0.414 382 T N -2.815 111.791 114.554 0.086 0.000 3.037 382 T HA 0.252 4.594 4.350 -0.014 0.000 0.252 382 T C 1.676 176.423 174.700 0.077 0.000 1.073 382 T CA 0.505 62.655 62.100 0.083 0.000 1.091 382 T CB 0.478 69.394 68.868 0.081 0.000 0.935 382 T HN 0.485 nan 8.240 nan 0.000 0.488 383 G N 1.470 110.314 108.800 0.072 0.000 2.168 383 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.263 383 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.263 383 G C -0.062 174.870 174.900 0.054 0.000 0.977 383 G CA 0.477 45.615 45.100 0.064 0.000 0.659 383 G HN 0.656 nan 8.290 nan 0.000 0.533 384 L N 1.868 123.120 121.223 0.049 0.000 2.325 384 L HA 0.493 4.825 4.340 -0.014 0.000 0.279 384 L C -1.432 175.450 176.870 0.021 0.000 1.054 384 L CA -2.359 52.505 54.840 0.040 0.000 0.804 384 L CB 1.318 43.405 42.059 0.046 0.000 1.200 384 L HN -0.064 nan 8.230 nan 0.000 0.436 385 P HA 0.060 nan 4.420 nan 0.000 0.274 385 P C 0.078 177.350 177.300 -0.046 0.000 1.231 385 P CA -0.348 62.761 63.100 0.015 0.000 0.790 385 P CB 1.196 32.914 31.700 0.031 0.000 0.951 386 A N 2.410 125.163 122.820 -0.112 0.000 1.978 386 A HA -0.028 4.283 4.320 -0.014 0.000 0.220 386 A C 1.043 178.508 177.584 -0.198 0.000 1.170 386 A CA 1.586 53.448 52.037 -0.293 0.000 0.636 386 A CB -0.546 17.965 19.000 -0.814 0.000 0.810 386 A HN 0.470 nan 8.150 nan 0.000 0.448 387 V N -0.171 119.678 119.914 -0.108 0.000 2.760 387 V HA 0.613 4.725 4.120 -0.014 0.000 0.309 387 V C -2.393 173.681 176.094 -0.034 0.000 1.077 387 V CA -0.754 61.506 62.300 -0.068 0.000 0.910 387 V CB 2.189 33.978 31.823 -0.057 0.000 1.008 387 V HN 0.303 nan 8.190 nan 0.000 0.424 388 D N 3.702 124.082 120.400 -0.034 0.000 2.613 388 D HA 0.233 4.865 4.640 -0.014 0.000 0.230 388 D C 0.785 177.050 176.300 -0.060 0.000 1.365 388 D CA 0.164 54.148 54.000 -0.027 0.000 0.976 388 D CB 2.150 42.959 40.800 0.016 0.000 1.415 388 D HN 0.814 nan 8.370 nan 0.000 0.589 389 E N 2.511 122.623 120.200 -0.146 0.000 2.204 389 E HA -0.216 4.126 4.350 -0.014 0.000 0.195 389 E C 0.085 176.574 176.600 -0.186 0.000 0.990 389 E CA 0.988 57.264 56.400 -0.206 0.000 0.821 389 E CB -0.133 29.380 29.700 -0.313 0.000 0.750 389 E HN 0.420 nan 8.360 nan 0.000 0.477 390 H N 0.869 119.944 119.070 0.008 0.000 2.708 390 H HA 0.354 4.901 4.556 -0.014 0.000 0.309 390 H C -0.232 175.103 175.328 0.011 0.000 1.084 390 H CA 0.156 56.209 56.048 0.009 0.000 1.165 390 H CB -0.324 29.443 29.762 0.009 0.000 1.388 390 H HN 0.132 nan 8.280 nan 0.000 0.553 391 R N 0.529 121.080 120.500 0.086 0.000 2.668 391 R HA 0.266 4.598 4.340 -0.014 0.000 0.272 391 R C -1.447 174.880 176.300 0.045 0.000 1.019 391 R CA -0.664 55.475 56.100 0.066 0.000 0.894 391 R CB 2.087 32.422 30.300 0.058 0.000 1.228 391 R HN 0.055 nan 8.270 nan 0.000 0.460 392 E N 3.335 123.566 120.200 0.051 0.000 2.185 392 E HA 0.419 4.760 4.350 -0.014 0.000 0.261 392 E C -2.407 174.235 176.600 0.070 0.000 0.879 392 E CA -1.947 54.480 56.400 0.045 0.000 0.756 392 E CB 1.576 31.298 29.700 0.037 0.000 1.152 392 E HN 0.343 nan 8.360 nan 0.000 0.416 393 P HA 0.182 nan 4.420 nan 0.000 0.279 393 P C 0.076 177.379 177.300 0.006 0.000 1.252 393 P CA -0.435 62.676 63.100 0.019 0.000 0.811 393 P CB 1.045 32.744 31.700 -0.001 0.000 1.035 394 Q N 0.323 120.119 119.800 -0.007 0.000 2.167 394 Q HA 0.018 4.350 4.340 -0.014 0.000 0.202 394 Q C -0.018 175.960 176.000 -0.036 0.000 0.970 394 Q CA 0.950 56.741 55.803 -0.019 0.000 0.855 394 Q CB -0.057 28.666 28.738 -0.026 0.000 0.911 394 Q HN 0.411 nan 8.270 nan 0.000 0.438 395 L N 1.672 122.870 121.223 -0.042 0.000 2.280 395 L HA 0.125 4.457 4.340 -0.014 0.000 0.287 395 L C 0.651 177.471 176.870 -0.084 0.000 1.023 395 L CA -0.551 54.250 54.840 -0.065 0.000 0.819 395 L CB 1.333 43.361 42.059 -0.052 0.000 1.212 395 L HN 0.250 nan 8.230 nan 0.000 0.420 396 L N 4.607 125.761 121.223 -0.115 0.000 2.081 396 L HA -0.229 4.103 4.340 -0.014 0.000 0.212 396 L C 2.130 178.908 176.870 -0.152 0.000 1.080 396 L CA 2.123 56.878 54.840 -0.141 0.000 0.754 396 L CB -0.326 41.641 42.059 -0.153 0.000 0.893 396 L HN 0.741 nan 8.230 nan 0.000 0.433 397 L N -3.191 117.953 121.223 -0.132 0.000 2.187 397 L HA -0.128 4.204 4.340 -0.014 0.000 0.213 397 L C 1.831 178.650 176.870 -0.085 0.000 1.100 397 L CA 1.810 56.583 54.840 -0.112 0.000 0.765 397 L CB -1.522 40.500 42.059 -0.061 0.000 0.904 397 L HN 0.096 nan 8.230 nan 0.000 0.437 398 D N 0.406 120.762 120.400 -0.074 0.000 2.309 398 D HA -0.107 4.525 4.640 -0.014 0.000 0.212 398 D C 2.158 178.410 176.300 -0.079 0.000 0.968 398 D CA 1.077 55.043 54.000 -0.056 0.000 0.882 398 D CB -0.123 40.654 40.800 -0.039 0.000 0.918 398 D HN 0.440 nan 8.370 nan 0.000 0.503 399 I N 0.992 121.470 120.570 -0.153 0.000 2.423 399 I HA -0.239 3.923 4.170 -0.014 0.000 0.254 399 I C 2.301 178.350 176.117 -0.114 0.000 1.151 399 I CA 1.049 62.197 61.300 -0.252 0.000 1.421 399 I CB -0.063 37.601 38.000 -0.560 0.000 1.079 399 I HN -0.084 nan 8.210 nan 0.000 0.431 400 K N 0.413 120.791 120.400 -0.036 0.000 2.063 400 K HA -0.256 4.056 4.320 -0.014 0.000 0.208 400 K C 1.936 178.558 176.600 0.036 0.000 1.048 400 K CA 1.700 58.020 56.287 0.054 0.000 0.928 400 K CB 0.059 32.550 32.500 -0.014 0.000 0.713 400 K HN 0.156 nan 8.250 nan 0.000 0.442 401 E N 0.586 120.785 120.200 -0.001 0.000 2.112 401 E HA -0.112 4.230 4.350 -0.014 0.000 0.190 401 E C 1.675 178.281 176.600 0.010 0.000 0.979 401 E CA 0.882 57.283 56.400 0.002 0.000 0.814 401 E CB 0.043 29.739 29.700 -0.007 0.000 0.762 401 E HN 0.342 nan 8.360 nan 0.000 0.460 402 E N 0.036 120.240 120.200 0.006 0.000 2.085 402 E HA -0.195 4.147 4.350 -0.014 0.000 0.194 402 E C 1.797 178.419 176.600 0.037 0.000 0.994 402 E CA 1.180 57.596 56.400 0.028 0.000 0.801 402 E CB -0.070 29.657 29.700 0.045 0.000 0.743 402 E HN 0.254 nan 8.360 nan 0.000 0.453 403 I N 0.373 120.960 120.570 0.028 0.000 2.406 403 I HA -0.168 3.994 4.170 -0.014 0.000 0.249 403 I C 2.184 178.322 176.117 0.035 0.000 1.122 403 I CA 0.805 62.118 61.300 0.020 0.000 1.431 403 I CB -0.128 37.848 38.000 -0.039 0.000 1.087 403 I HN 0.091 nan 8.210 nan 0.000 0.424 404 E N 0.701 120.930 120.200 0.049 0.000 2.106 404 E HA -0.184 4.158 4.350 -0.014 0.000 0.192 404 E C 0.452 177.066 176.600 0.024 0.000 0.984 404 E CA 0.878 57.303 56.400 0.041 0.000 0.806 404 E CB 0.042 29.761 29.700 0.032 0.000 0.750 404 E HN 0.399 nan 8.360 nan 0.000 0.458 405 D N 1.423 121.834 120.400 0.019 0.000 2.519 405 D HA -0.031 4.601 4.640 -0.014 0.000 0.238 405 D C -0.423 175.885 176.300 0.014 0.000 1.192 405 D CA 0.154 54.163 54.000 0.014 0.000 0.835 405 D CB -0.570 40.237 40.800 0.012 0.000 0.975 405 D HN 0.295 nan 8.370 nan 0.000 0.490 406 E N 0.165 120.374 120.200 0.014 0.000 1.733 406 E HA -0.322 4.020 4.350 -0.014 0.000 0.179 406 E C 0.218 176.822 176.600 0.007 0.000 1.225 406 E CA 0.585 56.991 56.400 0.009 0.000 0.609 406 E CB -1.119 28.583 29.700 0.004 0.000 1.032 406 E HN 0.475 nan 8.360 nan 0.000 0.285 407 E N 0.429 120.638 120.200 0.015 0.000 2.158 407 E HA 0.009 4.350 4.350 -0.014 0.000 0.191 407 E C 0.393 177.001 176.600 0.013 0.000 0.982 407 E CA 0.716 57.124 56.400 0.014 0.000 0.823 407 E CB 0.219 29.934 29.700 0.024 0.000 0.766 407 E HN 0.234 nan 8.360 nan 0.000 0.468 408 K N 0.523 120.941 120.400 0.030 0.000 2.480 408 K HA 0.298 4.610 4.320 -0.014 0.000 0.258 408 K C -0.343 176.268 176.600 0.018 0.000 0.990 408 K CA -0.445 55.861 56.287 0.033 0.000 0.857 408 K CB 2.045 34.631 32.500 0.144 0.000 1.384 408 K HN 0.023 nan 8.250 nan 0.000 0.446 409 T N -2.304 112.242 114.554 -0.014 0.000 2.950 409 T HA 0.322 4.664 4.350 -0.014 0.000 0.288 409 T C 1.215 175.881 174.700 -0.057 0.000 1.035 409 T CA -0.734 61.334 62.100 -0.053 0.000 1.028 409 T CB 1.101 69.927 68.868 -0.071 0.000 1.109 409 T HN 0.434 nan 8.240 nan 0.000 0.514 410 I N 0.586 121.044 120.570 -0.186 0.000 2.361 410 I HA -0.035 4.127 4.170 -0.014 0.000 0.251 410 I C 2.364 178.401 176.117 -0.133 0.000 1.133 410 I CA 1.515 62.656 61.300 -0.265 0.000 1.413 410 I CB -0.620 37.031 38.000 -0.582 0.000 1.073 410 I HN 0.959 nan 8.210 nan 0.000 0.424 411 E N 0.155 120.276 120.200 -0.131 0.000 2.160 411 E HA -0.257 4.085 4.350 -0.014 0.000 0.195 411 E C 1.387 177.917 176.600 -0.116 0.000 0.991 411 E CA 1.409 57.737 56.400 -0.120 0.000 0.810 411 E CB -0.047 29.587 29.700 -0.110 0.000 0.742 411 E HN 0.553 nan 8.360 nan 0.000 0.466 412 D N -0.755 119.568 120.400 -0.127 0.000 2.264 412 D HA -0.137 4.495 4.640 -0.014 0.000 0.208 412 D C 0.833 176.939 176.300 -0.323 0.000 0.966 412 D CA 0.934 54.800 54.000 -0.224 0.000 0.864 412 D CB -0.055 40.579 40.800 -0.276 0.000 0.933 412 D HN 0.354 nan 8.370 nan 0.000 0.499 413 Y N 0.234 120.465 120.300 -0.116 0.000 2.444 413 Y HA 0.284 4.826 4.550 -0.014 0.000 0.249 413 Y C 0.898 176.744 175.900 -0.091 0.000 1.134 413 Y CA -0.565 57.477 58.100 -0.098 0.000 1.261 413 Y CB 0.326 38.721 38.460 -0.108 0.000 1.143 413 Y HN -0.183 nan 8.280 nan 0.000 0.523 414 I N 1.510 122.081 120.570 0.001 0.000 2.826 414 I HA -0.159 4.003 4.170 -0.014 0.000 0.295 414 I C 0.564 176.668 176.117 -0.021 0.000 1.213 414 I CA 0.309 61.581 61.300 -0.048 0.000 1.436 414 I CB 0.183 38.103 38.000 -0.133 0.000 1.348 414 I HN 0.091 nan 8.210 nan 0.000 0.570 415 D N 6.759 127.164 120.400 0.007 0.000 2.520 415 D HA -0.071 4.561 4.640 -0.014 0.000 0.243 415 D C 0.919 177.218 176.300 -0.000 0.000 1.160 415 D CA 0.514 54.529 54.000 0.024 0.000 0.877 415 D CB 0.748 41.583 40.800 0.058 0.000 1.150 415 D HN 0.416 nan 8.370 nan 0.000 0.494 416 K N 2.574 122.970 120.400 -0.006 0.000 2.365 416 K HA -0.056 4.256 4.320 -0.014 0.000 0.199 416 K C 1.395 177.993 176.600 -0.002 0.000 1.045 416 K CA 0.607 56.885 56.287 -0.016 0.000 0.962 416 K CB 0.300 32.786 32.500 -0.023 0.000 0.759 416 K HN 0.355 nan 8.250 nan 0.000 0.469 417 K N 0.241 120.649 120.400 0.013 0.000 2.525 417 K HA 0.068 4.380 4.320 -0.014 0.000 0.192 417 K C 0.497 177.115 176.600 0.030 0.000 1.029 417 K CA 0.366 56.666 56.287 0.021 0.000 1.029 417 K CB 0.087 32.603 32.500 0.028 0.000 0.814 417 K HN 0.148 nan 8.250 nan 0.000 0.503 418 M N 0.932 120.552 119.600 0.033 0.000 2.528 418 M HA 0.097 4.569 4.480 -0.014 0.000 0.318 418 M C 0.857 177.172 176.300 0.026 0.000 1.195 418 M CA -0.364 54.966 55.300 0.050 0.000 1.000 418 M CB 1.242 33.890 32.600 0.080 0.000 1.615 418 M HN -0.006 nan 8.290 nan 0.000 0.469 419 N N 0.211 118.935 118.700 0.040 0.000 2.145 419 N HA -0.045 4.687 4.740 -0.014 0.000 0.219 419 N C -0.146 175.386 175.510 0.037 0.000 1.266 419 N CA 0.057 53.120 53.050 0.022 0.000 0.902 419 N CB 0.299 38.795 38.487 0.015 0.000 1.078 419 N HN 0.700 nan 8.380 nan 0.000 0.513 420 D N 0.210 120.664 120.400 0.091 0.000 2.463 420 D HA 0.227 4.859 4.640 -0.014 0.000 0.224 420 D C -0.389 176.016 176.300 0.174 0.000 1.174 420 D CA -0.467 53.625 54.000 0.154 0.000 0.829 420 D CB 0.183 41.120 40.800 0.227 0.000 0.993 420 D HN 0.249 nan 8.370 nan 0.000 0.497 421 A N 1.857 124.666 122.820 -0.020 0.000 2.269 421 A HA 0.333 4.644 4.320 -0.014 0.000 0.302 421 A C 0.158 177.535 177.584 -0.345 0.000 1.266 421 A CA -0.716 51.078 52.037 -0.405 0.000 0.894 421 A CB 0.355 18.982 19.000 -0.621 0.000 1.147 421 A HN 0.327 nan 8.150 nan 0.000 0.537 422 D N 2.774 122.989 120.400 -0.308 0.000 2.256 422 D HA 0.159 4.791 4.640 -0.014 0.000 0.250 422 D C 0.618 176.772 176.300 -0.243 0.000 1.093 422 D CA -0.237 53.657 54.000 -0.177 0.000 0.882 422 D CB 1.381 42.158 40.800 -0.038 0.000 1.185 422 D HN 0.240 nan 8.370 nan 0.000 0.437 423 S N 1.995 117.593 115.700 -0.171 0.000 2.372 423 S HA -0.195 4.267 4.470 -0.014 0.000 0.227 423 S C 1.878 176.415 174.600 -0.105 0.000 1.044 423 S CA 1.986 60.094 58.200 -0.152 0.000 1.050 423 S CB -0.332 62.809 63.200 -0.099 0.000 0.901 423 S HN 0.702 nan 8.310 nan 0.000 0.447 424 T N 1.097 115.619 114.554 -0.053 0.000 2.708 424 T HA -0.105 4.237 4.350 -0.014 0.000 0.266 424 T C 2.108 176.825 174.700 0.029 0.000 1.037 424 T CA 1.526 63.623 62.100 -0.005 0.000 1.146 424 T CB -0.537 68.339 68.868 0.013 0.000 0.865 424 T HN 0.391 nan 8.240 nan 0.000 0.435 425 S N 0.252 115.982 115.700 0.051 0.000 2.368 425 S HA -0.104 4.358 4.470 -0.014 0.000 0.225 425 S C 2.168 176.911 174.600 0.237 0.000 1.030 425 S CA 0.995 59.311 58.200 0.193 0.000 0.999 425 S CB -0.507 62.923 63.200 0.384 0.000 0.844 425 S HN 0.300 nan 8.310 nan 0.000 0.459 426 V N 1.606 121.474 119.914 -0.076 0.000 2.343 426 V HA -0.141 3.971 4.120 -0.014 0.000 0.247 426 V C 2.342 178.452 176.094 0.026 0.000 1.051 426 V CA 2.048 64.224 62.300 -0.207 0.000 1.036 426 V CB -0.743 30.757 31.823 -0.538 0.000 0.654 426 V HN 0.525 nan 8.190 nan 0.000 0.451 427 E N 0.218 120.426 120.200 0.014 0.000 2.153 427 E HA -0.159 4.183 4.350 -0.014 0.000 0.194 427 E C 2.296 178.978 176.600 0.137 0.000 0.988 427 E CA 1.189 57.640 56.400 0.084 0.000 0.811 427 E CB -0.324 29.399 29.700 0.038 0.000 0.746 427 E HN 0.613 nan 8.360 nan 0.000 0.466 428 A N 1.165 124.058 122.820 0.121 0.000 1.902 428 A HA -0.180 4.132 4.320 -0.014 0.000 0.217 428 A C 2.116 179.778 177.584 0.129 0.000 1.181 428 A CA 1.297 53.404 52.037 0.116 0.000 0.623 428 A CB -0.413 18.654 19.000 0.112 0.000 0.818 428 A HN 0.231 nan 8.150 nan 0.000 0.443 429 M N -2.154 117.562 119.600 0.194 0.000 2.254 429 M HA -0.102 4.370 4.480 -0.014 0.000 0.265 429 M C 2.060 178.436 176.300 0.126 0.000 1.066 429 M CA 1.700 57.105 55.300 0.175 0.000 1.123 429 M CB -0.197 32.582 32.600 0.299 0.000 1.388 429 M HN 0.566 nan 8.290 nan 0.000 0.425 430 Y N -0.069 120.258 120.300 0.044 0.000 2.242 430 Y HA -0.198 4.344 4.550 -0.014 0.000 0.291 430 Y C 2.650 178.546 175.900 -0.006 0.000 1.137 430 Y CA 1.923 60.023 58.100 0.000 0.000 1.181 430 Y CB -0.538 37.915 38.460 -0.012 0.000 0.989 430 Y HN 0.305 nan 8.280 nan 0.000 0.527 431 S N -0.860 114.821 115.700 -0.032 0.000 2.370 431 S HA -0.180 4.282 4.470 -0.014 0.000 0.226 431 S C 2.028 176.551 174.600 -0.129 0.000 1.033 431 S CA 1.708 59.853 58.200 -0.093 0.000 1.011 431 S CB -0.820 62.390 63.200 0.017 0.000 0.852 431 S HN 0.303 nan 8.310 nan 0.000 0.457 432 V N 2.254 122.124 119.914 -0.073 0.000 2.261 432 V HA -0.133 3.979 4.120 -0.014 0.000 0.246 432 V C 2.924 178.947 176.094 -0.119 0.000 1.047 432 V CA 1.790 64.059 62.300 -0.052 0.000 1.015 432 V CB -1.555 30.271 31.823 0.004 0.000 0.642 432 V HN 0.620 nan 8.190 nan 0.000 0.446 433 A N -0.219 122.483 122.820 -0.196 0.000 1.892 433 A HA -0.297 4.015 4.320 -0.014 0.000 0.218 433 A C 2.590 179.973 177.584 -0.335 0.000 1.188 433 A CA 2.568 54.442 52.037 -0.272 0.000 0.631 433 A CB -0.981 17.855 19.000 -0.273 0.000 0.822 433 A HN 0.519 nan 8.150 nan 0.000 0.447 434 S N -0.841 114.564 115.700 -0.491 0.000 2.382 434 S HA -0.250 4.212 4.470 -0.014 0.000 0.228 434 S C 2.129 176.621 174.600 -0.180 0.000 1.027 434 S CA 1.814 59.752 58.200 -0.435 0.000 0.991 434 S CB -0.395 62.469 63.200 -0.560 0.000 0.823 434 S HN 0.690 nan 8.310 nan 0.000 0.469 435 Q N -0.417 119.318 119.800 -0.109 0.000 2.079 435 Q HA -0.060 4.272 4.340 -0.014 0.000 0.200 435 Q C 2.552 178.577 176.000 0.043 0.000 0.974 435 Q CA 1.668 57.478 55.803 0.013 0.000 0.840 435 Q CB -0.390 28.352 28.738 0.006 0.000 0.898 435 Q HN 0.631 nan 8.270 nan 0.000 0.430 436 C N 0.452 119.742 119.300 -0.016 0.000 2.422 436 C HA -0.078 4.374 4.460 -0.014 0.000 0.279 436 C C 2.136 177.106 174.990 -0.033 0.000 1.305 436 C CA 0.529 59.552 59.018 0.008 0.000 1.757 436 C CB -0.729 26.999 27.740 -0.020 0.000 1.962 436 C HN 0.452 nan 8.230 nan 0.000 0.499 437 L N -0.345 120.780 121.223 -0.163 0.000 2.627 437 L HA 0.073 4.405 4.340 -0.014 0.000 0.233 437 L C 1.055 177.968 176.870 0.072 0.000 1.144 437 L CA -0.006 54.645 54.840 -0.316 0.000 0.892 437 L CB -0.780 41.046 42.059 -0.388 0.000 1.039 437 L HN 0.507 nan 8.230 nan 0.000 0.442 438 H N 1.236 120.351 119.070 0.075 0.000 3.070 438 H HA -0.059 4.489 4.556 -0.014 0.000 0.313 438 H C 0.710 176.151 175.328 0.189 0.000 0.997 438 H CA 0.435 56.547 56.048 0.105 0.000 1.438 438 H CB 1.112 30.911 29.762 0.063 0.000 1.455 438 H HN 0.227 nan 8.280 nan 0.000 0.575 439 E N 3.188 123.486 120.200 0.163 0.000 2.150 439 E HA -0.088 4.254 4.350 -0.014 0.000 0.193 439 E C 0.161 176.845 176.600 0.140 0.000 0.985 439 E CA 0.970 57.450 56.400 0.133 0.000 0.814 439 E CB 0.170 29.895 29.700 0.042 0.000 0.752 439 E HN 0.475 nan 8.360 nan 0.000 0.466 440 K N 1.975 122.529 120.400 0.257 0.000 2.292 440 K HA 0.064 4.376 4.320 -0.014 0.000 0.290 440 K C 0.853 177.526 176.600 0.122 0.000 1.083 440 K CA -0.130 56.255 56.287 0.165 0.000 0.918 440 K CB 0.678 33.275 32.500 0.161 0.000 1.089 440 K HN 0.091 nan 8.250 nan 0.000 0.473 441 K N 1.869 122.310 120.400 0.069 0.000 2.089 441 K HA -0.258 4.054 4.320 -0.014 0.000 0.210 441 K C 0.848 177.467 176.600 0.031 0.000 1.048 441 K CA 1.658 57.978 56.287 0.056 0.000 0.926 441 K CB -0.127 32.389 32.500 0.027 0.000 0.714 441 K HN 0.315 nan 8.250 nan 0.000 0.448 442 N N 0.470 119.174 118.700 0.006 0.000 2.459 442 N HA -0.047 4.685 4.740 -0.014 0.000 0.181 442 N C 0.848 176.322 175.510 -0.059 0.000 1.046 442 N CA 0.802 53.841 53.050 -0.018 0.000 0.904 442 N CB 0.134 38.610 38.487 -0.017 0.000 0.964 442 N HN 0.246 nan 8.380 nan 0.000 0.444 443 K N 0.629 120.960 120.400 -0.115 0.000 2.404 443 K HA 0.136 4.448 4.320 -0.014 0.000 0.194 443 K C 0.424 176.867 176.600 -0.261 0.000 1.023 443 K CA 0.023 56.134 56.287 -0.294 0.000 1.094 443 K CB 0.467 32.564 32.500 -0.672 0.000 0.841 443 K HN 0.215 nan 8.250 nan 0.000 0.523 444 R N 1.936 122.391 120.500 -0.075 0.000 2.539 444 R HA 0.160 4.491 4.340 -0.014 0.000 0.275 444 R C -2.096 174.209 176.300 0.008 0.000 1.077 444 R CA -1.486 54.624 56.100 0.015 0.000 1.097 444 R CB -0.056 30.304 30.300 0.100 0.000 1.018 444 R HN -0.025 nan 8.270 nan 0.000 0.483 445 P HA 0.010 nan 4.420 nan 0.000 0.272 445 P C -1.098 176.232 177.300 0.051 0.000 1.223 445 P CA -0.398 62.719 63.100 0.029 0.000 0.784 445 P CB 0.511 32.233 31.700 0.035 0.000 0.923 446 D N 0.589 121.015 120.400 0.043 0.000 2.398 446 D HA 0.015 4.647 4.640 -0.014 0.000 0.247 446 D C 1.098 177.436 176.300 0.063 0.000 1.227 446 D CA -0.533 53.504 54.000 0.061 0.000 0.980 446 D CB 0.183 41.010 40.800 0.044 0.000 1.106 446 D HN 0.138 nan 8.370 nan 0.000 0.493 447 I N -0.526 120.092 120.570 0.080 0.000 2.394 447 I HA -0.159 4.003 4.170 -0.014 0.000 0.251 447 I C 1.999 178.105 176.117 -0.017 0.000 1.136 447 I CA 1.484 62.787 61.300 0.003 0.000 1.425 447 I CB -0.437 37.516 38.000 -0.079 0.000 1.079 447 I HN 0.452 nan 8.210 nan 0.000 0.425 448 K N 0.823 121.226 120.400 0.005 0.000 2.063 448 K HA -0.250 4.062 4.320 -0.014 0.000 0.208 448 K C 2.184 178.789 176.600 0.009 0.000 1.048 448 K CA 1.704 57.991 56.287 0.001 0.000 0.928 448 K CB -0.262 32.242 32.500 0.007 0.000 0.713 448 K HN 0.105 nan 8.250 nan 0.000 0.442 449 K N -0.083 120.327 120.400 0.018 0.000 2.057 449 K HA -0.038 4.274 4.320 -0.014 0.000 0.206 449 K C 1.743 178.362 176.600 0.031 0.000 1.050 449 K CA 1.409 57.709 56.287 0.023 0.000 0.935 449 K CB -0.392 32.123 32.500 0.024 0.000 0.715 449 K HN 0.030 nan 8.250 nan 0.000 0.439 450 V N 1.194 121.133 119.914 0.040 0.000 2.255 450 V HA -0.310 3.802 4.120 -0.014 0.000 0.247 450 V C 2.584 178.712 176.094 0.058 0.000 1.051 450 V CA 2.340 64.682 62.300 0.071 0.000 1.018 450 V CB -0.639 31.245 31.823 0.101 0.000 0.641 450 V HN 0.526 nan 8.190 nan 0.000 0.445 451 Q N -0.493 119.316 119.800 0.015 0.000 2.045 451 Q HA -0.311 4.021 4.340 -0.014 0.000 0.206 451 Q C 2.390 178.402 176.000 0.020 0.000 0.991 451 Q CA 2.327 58.132 55.803 0.004 0.000 0.851 451 Q CB -0.139 28.585 28.738 -0.023 0.000 0.911 451 Q HN 0.709 nan 8.270 nan 0.000 0.418 452 Q N -0.032 119.780 119.800 0.020 0.000 2.061 452 Q HA -0.173 4.159 4.340 -0.014 0.000 0.204 452 Q C 2.251 178.268 176.000 0.027 0.000 0.984 452 Q CA 1.605 57.421 55.803 0.021 0.000 0.846 452 Q CB -0.114 28.635 28.738 0.019 0.000 0.902 452 Q HN 0.425 nan 8.270 nan 0.000 0.421 453 L N 0.131 121.374 121.223 0.034 0.000 2.083 453 L HA -0.199 4.133 4.340 -0.014 0.000 0.209 453 L C 2.204 179.099 176.870 0.043 0.000 1.083 453 L CA 0.885 55.748 54.840 0.038 0.000 0.752 453 L CB -0.315 41.769 42.059 0.041 0.000 0.899 453 L HN 0.268 nan 8.230 nan 0.000 0.433 454 L N -1.049 120.203 121.223 0.049 0.000 2.217 454 L HA -0.171 4.161 4.340 -0.014 0.000 0.211 454 L C 2.580 179.464 176.870 0.023 0.000 1.107 454 L CA 0.889 55.755 54.840 0.044 0.000 0.783 454 L CB -0.378 41.722 42.059 0.068 0.000 0.919 454 L HN 0.328 nan 8.230 nan 0.000 0.442 455 Q N 0.044 119.857 119.800 0.023 0.000 2.046 455 Q HA -0.204 4.128 4.340 -0.014 0.000 0.200 455 Q C 2.060 178.071 176.000 0.018 0.000 0.975 455 Q CA 1.413 57.225 55.803 0.016 0.000 0.836 455 Q CB -0.030 28.718 28.738 0.017 0.000 0.896 455 Q HN 0.504 nan 8.270 nan 0.000 0.428 456 E N 0.683 120.896 120.200 0.023 0.000 2.118 456 E HA -0.221 4.121 4.350 -0.014 0.000 0.195 456 E C 1.916 178.534 176.600 0.030 0.000 0.992 456 E CA 1.044 57.460 56.400 0.026 0.000 0.804 456 E CB -0.169 29.548 29.700 0.028 0.000 0.741 456 E HN 0.345 nan 8.360 nan 0.000 0.458 457 M N 0.805 120.425 119.600 0.034 0.000 2.106 457 M HA -0.175 4.296 4.480 -0.014 0.000 0.259 457 M C 1.996 178.318 176.300 0.037 0.000 1.068 457 M CA 2.202 57.530 55.300 0.046 0.000 1.100 457 M CB -0.160 32.471 32.600 0.052 0.000 1.351 457 M HN 0.146 nan 8.290 nan 0.000 0.404 458 T N -2.154 112.406 114.554 0.010 0.000 3.069 458 T HA 0.526 4.868 4.350 -0.014 0.000 0.252 458 T C 0.702 175.411 174.700 0.015 0.000 1.053 458 T CA 0.073 62.172 62.100 -0.002 0.000 0.964 458 T CB -0.236 68.606 68.868 -0.044 0.000 1.005 458 T HN 0.406 nan 8.240 nan 0.000 0.532 459 A N 0.000 122.832 122.820 0.020 0.000 2.254 459 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 459 A CA 0.000 52.051 52.037 0.023 0.000 0.836 459 A CB 0.000 19.013 19.000 0.021 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486