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 1mr7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.636 32.600 0.059 0.000 1.302 2 G N 2.896 111.767 108.800 0.118 0.000 2.796 2 G HA2 -0.037 3.923 3.960 0.000 0.000 0.571 2 G HA3 -0.037 3.923 3.960 0.000 0.000 0.571 2 G C -3.080 171.947 174.900 0.212 0.000 1.370 2 G CA -0.421 44.781 45.100 0.171 0.000 0.856 2 G HN 0.679 nan 8.290 nan 0.000 0.538 3 P HA 0.320 nan 4.420 nan 0.000 0.276 3 P C -0.391 177.098 177.300 0.315 0.000 1.252 3 P CA -0.796 62.471 63.100 0.278 0.000 0.802 3 P CB 0.730 32.622 31.700 0.320 0.000 1.035 4 N N 2.160 120.989 118.700 0.214 0.000 2.452 4 N HA 0.032 4.772 4.740 0.000 0.000 0.266 4 N C -1.427 174.135 175.510 0.088 0.000 1.175 4 N CA -1.638 51.487 53.050 0.126 0.000 0.945 4 N CB 0.525 39.065 38.487 0.087 0.000 1.063 4 N HN 0.222 nan 8.380 nan 0.000 0.472 5 P HA -0.061 nan 4.420 nan 0.000 0.230 5 P C 0.930 178.045 177.300 -0.308 0.000 1.158 5 P CA 0.873 63.538 63.100 -0.724 0.000 0.769 5 P CB 0.278 31.182 31.700 -1.327 0.000 0.807 6 M N -0.975 118.560 119.600 -0.108 0.000 2.561 6 M HA 0.096 4.576 4.480 0.000 0.000 0.238 6 M C 0.916 177.246 176.300 0.050 0.000 1.131 6 M CA 0.157 55.435 55.300 -0.036 0.000 1.046 6 M CB -0.552 32.026 32.600 -0.036 0.000 1.532 6 M HN -0.091 nan 8.290 nan 0.000 0.497 7 K N 1.751 122.231 120.400 0.134 0.000 2.312 7 K HA 0.121 4.442 4.320 0.000 0.000 0.287 7 K C 1.055 177.707 176.600 0.088 0.000 1.062 7 K CA -0.122 56.234 56.287 0.116 0.000 0.934 7 K CB 1.046 33.613 32.500 0.112 0.000 1.027 7 K HN 0.094 nan 8.250 nan 0.000 0.478 8 M N 4.120 123.712 119.600 -0.012 0.000 2.159 8 M HA -0.121 4.359 4.480 0.000 0.000 0.263 8 M C -0.527 175.481 176.300 -0.487 0.000 1.063 8 M CA 1.706 56.876 55.300 -0.218 0.000 1.110 8 M CB 0.254 32.698 32.600 -0.259 0.000 1.374 8 M HN 0.598 nan 8.290 nan 0.000 0.411 9 Y N -0.005 120.268 120.300 -0.045 0.000 2.863 9 Y HA 0.359 4.910 4.550 0.000 0.000 0.348 9 Y C -1.917 173.884 175.900 -0.165 0.000 1.028 9 Y CA -2.013 56.023 58.100 -0.106 0.000 1.213 9 Y CB 0.356 38.784 38.460 -0.053 0.000 1.120 9 Y HN 0.179 nan 8.280 nan 0.000 0.598 10 P HA 0.035 nan 4.420 nan 0.000 0.245 10 P C 0.085 177.288 177.300 -0.161 0.000 1.206 10 P CA 0.924 63.865 63.100 -0.264 0.000 0.781 10 P CB 0.981 32.244 31.700 -0.729 0.000 0.994 11 I N 0.774 121.263 120.570 -0.136 0.000 2.330 11 I HA 0.225 4.395 4.170 0.000 0.000 0.286 11 I C 0.739 176.828 176.117 -0.046 0.000 1.025 11 I CA -0.881 60.362 61.300 -0.095 0.000 1.197 11 I CB 1.027 38.955 38.000 -0.120 0.000 1.358 11 I HN -0.141 nan 8.210 nan 0.000 0.467 12 E N 4.763 124.943 120.200 -0.033 0.000 2.729 12 E HA 0.244 4.594 4.350 0.000 0.000 0.246 12 E C 1.288 177.869 176.600 -0.030 0.000 0.984 12 E CA 0.440 56.826 56.400 -0.024 0.000 0.951 12 E CB -0.222 29.468 29.700 -0.016 0.000 0.914 12 E HN 1.104 nan 8.360 nan 0.000 0.509 13 G N 2.050 110.830 108.800 -0.034 0.000 2.198 13 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 13 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 13 G C 0.283 175.161 174.900 -0.037 0.000 1.025 13 G CA 0.566 45.644 45.100 -0.036 0.000 0.769 13 G HN 1.267 nan 8.290 nan 0.000 0.507 14 N N -0.308 118.369 118.700 -0.039 0.000 2.725 14 N HA 0.242 4.983 4.740 0.000 0.000 0.248 14 N C 0.941 176.440 175.510 -0.018 0.000 1.402 14 N CA -0.611 52.418 53.050 -0.035 0.000 0.766 14 N CB 0.349 38.810 38.487 -0.044 0.000 1.223 14 N HN 0.220 nan 8.380 nan 0.000 0.515 15 K N -0.026 120.355 120.400 -0.032 0.000 2.555 15 K HA 0.074 4.395 4.320 0.000 0.000 0.193 15 K C 0.991 177.638 176.600 0.079 0.000 1.032 15 K CA 0.264 56.536 56.287 -0.025 0.000 1.004 15 K CB 0.274 32.645 32.500 -0.216 0.000 0.804 15 K HN 0.319 nan 8.250 nan 0.000 0.496 16 S N 0.478 116.203 115.700 0.042 0.000 2.402 16 S HA -0.053 4.417 4.470 0.000 0.000 0.229 16 S C 0.846 175.484 174.600 0.063 0.000 1.021 16 S CA 0.534 58.759 58.200 0.042 0.000 0.974 16 S CB 0.198 63.392 63.200 -0.011 0.000 0.800 16 S HN 0.006 nan 8.310 nan 0.000 0.484 17 V N 2.520 122.466 119.914 0.054 0.000 2.406 17 V HA 0.299 4.419 4.120 0.000 0.000 0.272 17 V C -0.251 175.847 176.094 0.007 0.000 1.043 17 V CA -0.195 62.116 62.300 0.019 0.000 0.915 17 V CB 1.125 32.888 31.823 -0.100 0.000 0.988 17 V HN 0.333 nan 8.190 nan 0.000 0.466 18 Q N 3.827 123.647 119.800 0.033 0.000 2.342 18 Q HA 0.533 4.873 4.340 0.000 0.000 0.267 18 Q C -1.002 175.024 176.000 0.042 0.000 1.038 18 Q CA -0.423 55.328 55.803 -0.087 0.000 0.832 18 Q CB 2.750 31.487 28.738 -0.001 0.000 1.323 18 Q HN 0.662 nan 8.270 nan 0.000 0.448 19 F N 2.313 122.220 119.950 -0.071 0.000 2.438 19 F HA 0.143 4.670 4.527 0.000 0.000 0.356 19 F C 1.252 177.003 175.800 -0.082 0.000 1.099 19 F CA -0.432 57.536 58.000 -0.054 0.000 1.185 19 F CB 0.681 39.621 39.000 -0.100 0.000 1.115 19 F HN 0.572 nan 8.300 nan 0.000 0.526 20 I N 2.877 123.521 120.570 0.124 0.000 2.439 20 I HA -0.223 3.948 4.170 0.000 0.000 0.251 20 I C 2.409 178.539 176.117 0.021 0.000 1.139 20 I CA 0.976 62.296 61.300 0.033 0.000 1.438 20 I CB -0.224 37.727 38.000 -0.082 0.000 1.085 20 I HN 0.622 nan 8.210 nan 0.000 0.427 21 K N 1.569 121.953 120.400 -0.028 0.000 1.991 21 K HA -0.171 4.149 4.320 0.000 0.000 0.212 21 K C -0.615 175.968 176.600 -0.028 0.000 1.049 21 K CA 1.874 58.130 56.287 -0.052 0.000 0.932 21 K CB -0.950 31.474 32.500 -0.127 0.000 0.717 21 K HN 0.149 nan 8.250 nan 0.000 0.441 22 P HA -0.155 nan 4.420 nan 0.000 0.218 22 P C 1.322 178.619 177.300 -0.006 0.000 1.149 22 P CA 1.398 64.489 63.100 -0.015 0.000 0.817 22 P CB -0.183 31.513 31.700 -0.007 0.000 0.785 23 I N -0.969 119.600 120.570 -0.001 0.000 2.233 23 I HA -0.126 4.045 4.170 0.000 0.000 0.243 23 I C 2.285 178.421 176.117 0.032 0.000 1.093 23 I CA 1.173 62.482 61.300 0.015 0.000 1.380 23 I CB -0.910 37.106 38.000 0.027 0.000 1.067 23 I HN -0.131 nan 8.210 nan 0.000 0.413 24 L N 1.240 122.488 121.223 0.043 0.000 2.610 24 L HA -0.051 4.289 4.340 0.000 0.000 0.232 24 L C 2.873 179.755 176.870 0.020 0.000 1.149 24 L CA 0.589 55.456 54.840 0.045 0.000 0.872 24 L CB -0.916 41.186 42.059 0.072 0.000 0.992 24 L HN 0.357 nan 8.230 nan 0.000 0.447 25 E N 1.025 121.230 120.200 0.009 0.000 2.150 25 E HA -0.230 4.120 4.350 0.000 0.000 0.193 25 E C 2.390 178.990 176.600 -0.001 0.000 0.985 25 E CA 1.548 57.948 56.400 -0.000 0.000 0.814 25 E CB -0.518 29.179 29.700 -0.005 0.000 0.752 25 E HN 0.572 nan 8.360 nan 0.000 0.466 26 K N 0.178 120.578 120.400 0.001 0.000 2.439 26 K HA 0.339 4.659 4.320 0.000 0.000 0.197 26 K C 1.223 177.815 176.600 -0.012 0.000 1.041 26 K CA 0.783 57.068 56.287 -0.004 0.000 0.970 26 K CB -0.595 31.904 32.500 -0.001 0.000 0.773 26 K HN 0.486 nan 8.250 nan 0.000 0.479 27 L N 2.048 123.265 121.223 -0.010 0.000 2.319 27 L HA 0.196 4.537 4.340 0.000 0.000 0.280 27 L C 0.380 177.228 176.870 -0.036 0.000 1.099 27 L CA -0.543 54.282 54.840 -0.025 0.000 0.828 27 L CB 1.311 43.366 42.059 -0.007 0.000 1.150 27 L HN 0.430 nan 8.230 nan 0.000 0.442 28 E N 3.128 123.286 120.200 -0.069 0.000 2.442 28 E HA -0.095 4.255 4.350 0.000 0.000 0.262 28 E C 0.119 176.656 176.600 -0.105 0.000 1.004 28 E CA 0.125 56.475 56.400 -0.084 0.000 0.928 28 E CB 0.290 29.925 29.700 -0.107 0.000 0.937 28 E HN 0.516 nan 8.360 nan 0.000 0.446 29 N N 0.607 119.283 118.700 -0.040 0.000 2.725 29 N HA -0.175 4.565 4.740 0.000 0.000 0.249 29 N C -1.554 174.040 175.510 0.139 0.000 1.103 29 N CA 0.707 53.774 53.050 0.029 0.000 0.707 29 N CB -1.004 37.492 38.487 0.015 0.000 1.043 29 N HN 0.112 nan 8.380 nan 0.000 0.553 30 V N -0.050 119.915 119.914 0.086 0.000 2.577 30 V HA 0.389 4.509 4.120 0.000 0.000 0.303 30 V C 0.143 176.261 176.094 0.041 0.000 1.042 30 V CA -0.773 61.583 62.300 0.094 0.000 0.872 30 V CB 2.549 34.430 31.823 0.098 0.000 0.998 30 V HN 0.130 nan 8.190 nan 0.000 0.423 31 E N 3.403 123.619 120.200 0.026 0.000 2.210 31 E HA 0.757 5.107 4.350 0.000 0.000 0.266 31 E C -1.909 174.686 176.600 -0.009 0.000 0.883 31 E CA -0.431 55.971 56.400 0.003 0.000 0.761 31 E CB 2.325 32.024 29.700 -0.002 0.000 1.156 31 E HN 0.467 nan 8.360 nan 0.000 0.412 32 V N 2.869 122.769 119.914 -0.023 0.000 2.760 32 V HA 0.499 4.619 4.120 0.000 0.000 0.309 32 V C 0.373 176.420 176.094 -0.078 0.000 1.077 32 V CA -0.711 61.564 62.300 -0.042 0.000 0.910 32 V CB 1.984 33.794 31.823 -0.023 0.000 1.008 32 V HN 0.804 nan 8.190 nan 0.000 0.424 33 G N 2.151 110.889 108.800 -0.103 0.000 2.503 33 G HA2 0.487 4.448 3.960 0.000 0.000 0.257 33 G HA3 0.487 4.448 3.960 0.000 0.000 0.257 33 G C -0.317 174.451 174.900 -0.220 0.000 1.214 33 G CA -0.275 44.743 45.100 -0.136 0.000 0.839 33 G HN 0.726 nan 8.290 nan 0.000 0.559 34 E N -0.296 119.740 120.200 -0.273 0.000 2.442 34 E HA 0.178 4.528 4.350 0.000 0.000 0.262 34 E C -0.221 176.023 176.600 -0.593 0.000 1.004 34 E CA 0.726 56.824 56.400 -0.504 0.000 0.928 34 E CB 0.117 29.534 29.700 -0.471 0.000 0.937 34 E HN 0.589 nan 8.360 nan 0.000 0.446 35 Y N -1.205 118.591 120.300 -0.840 0.000 4.545 35 Y HA -0.339 4.211 4.550 0.000 0.000 0.306 35 Y C 0.690 176.376 175.900 -0.356 0.000 1.060 35 Y CA 0.879 58.424 58.100 -0.926 0.000 1.834 35 Y CB -1.496 36.405 38.460 -0.933 0.000 1.008 35 Y HN 0.333 nan 8.280 nan 0.000 0.436 36 S N 1.172 116.779 115.700 -0.156 0.000 2.549 36 S HA 0.345 4.815 4.470 0.000 0.000 0.286 36 S C -0.407 174.304 174.600 0.186 0.000 1.314 36 S CA 0.166 58.375 58.200 0.014 0.000 1.062 36 S CB 0.202 63.344 63.200 -0.098 0.000 0.865 36 S HN 0.329 nan 8.310 nan 0.000 0.498 37 Y N 1.230 121.594 120.300 0.106 0.000 2.576 37 Y HA 0.754 5.305 4.550 0.000 0.000 0.346 37 Y C -1.281 174.638 175.900 0.032 0.000 1.018 37 Y CA -1.661 56.522 58.100 0.139 0.000 1.050 37 Y CB 0.845 39.422 38.460 0.195 0.000 1.280 37 Y HN 0.530 nan 8.280 nan 0.000 0.474 38 Y N 2.149 122.392 120.300 -0.095 0.000 2.393 38 Y HA 0.471 5.021 4.550 0.000 0.000 0.341 38 Y C -1.413 174.548 175.900 0.103 0.000 0.988 38 Y CA -1.890 56.089 58.100 -0.202 0.000 1.078 38 Y CB 1.749 40.028 38.460 -0.302 0.000 1.203 38 Y HN 0.839 nan 8.280 nan 0.000 0.453 39 D N 3.835 123.984 120.400 -0.419 0.000 2.454 39 D HA 0.170 4.810 4.640 0.000 0.000 0.225 39 D C -0.597 175.271 176.300 -0.720 0.000 1.081 39 D CA 0.107 53.924 54.000 -0.305 0.000 0.864 39 D CB 0.920 41.714 40.800 -0.010 0.000 1.040 39 D HN 0.492 nan 8.370 nan 0.000 0.517 40 S N 3.292 118.630 115.700 -0.604 0.000 2.568 40 S HA 0.027 4.497 4.470 0.000 0.000 0.282 40 S C 1.273 175.769 174.600 -0.172 0.000 1.338 40 S CA -0.217 57.715 58.200 -0.447 0.000 1.045 40 S CB 0.970 64.155 63.200 -0.025 0.000 0.873 40 S HN 0.543 nan 8.310 nan 0.000 0.516 41 K N 2.520 122.897 120.400 -0.039 0.000 2.044 41 K HA 0.102 4.422 4.320 0.000 0.000 0.204 41 K C 0.253 176.872 176.600 0.031 0.000 1.049 41 K CA 0.861 57.159 56.287 0.019 0.000 0.945 41 K CB -0.019 32.528 32.500 0.078 0.000 0.724 41 K HN 0.654 nan 8.250 nan 0.000 0.440 42 N N -1.302 117.433 118.700 0.057 0.000 2.307 42 N HA 0.112 4.852 4.740 0.000 0.000 0.248 42 N C -0.067 175.478 175.510 0.059 0.000 1.322 42 N CA 0.689 53.769 53.050 0.049 0.000 0.861 42 N CB 1.801 40.317 38.487 0.049 0.000 1.303 42 N HN 0.388 nan 8.380 nan 0.000 0.498 43 G N 1.575 110.421 108.800 0.076 0.000 2.195 43 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 43 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 43 G C 0.081 175.069 174.900 0.147 0.000 0.984 43 G CA 0.246 45.404 45.100 0.096 0.000 0.633 43 G HN 0.448 nan 8.290 nan 0.000 0.525 44 E N 2.066 122.364 120.200 0.164 0.000 2.437 44 E HA 0.347 4.697 4.350 0.000 0.000 0.263 44 E C 0.533 177.296 176.600 0.273 0.000 1.030 44 E CA 0.709 57.218 56.400 0.182 0.000 0.934 44 E CB 0.174 29.972 29.700 0.164 0.000 0.943 44 E HN 0.696 nan 8.360 nan 0.000 0.444 45 T N 0.169 114.852 114.554 0.215 0.000 2.899 45 T HA 0.223 4.573 4.350 0.000 0.000 0.284 45 T C 0.704 175.518 174.700 0.191 0.000 1.004 45 T CA -0.766 61.481 62.100 0.245 0.000 1.043 45 T CB 0.465 69.435 68.868 0.170 0.000 1.013 45 T HN 0.445 nan 8.240 nan 0.000 0.518 46 F N 1.847 121.788 119.950 -0.015 0.000 2.333 46 F HA -0.074 4.454 4.527 0.000 0.000 0.300 46 F C 2.132 177.808 175.800 -0.207 0.000 1.083 46 F CA 1.401 59.218 58.000 -0.305 0.000 1.395 46 F CB -0.447 38.337 39.000 -0.359 0.000 1.056 46 F HN 0.781 nan 8.300 nan 0.000 0.529 47 D N -0.313 120.023 120.400 -0.106 0.000 2.182 47 D HA -0.227 4.413 4.640 0.000 0.000 0.201 47 D C 1.466 177.629 176.300 -0.229 0.000 0.986 47 D CA 0.949 54.850 54.000 -0.166 0.000 0.847 47 D CB -0.514 40.255 40.800 -0.052 0.000 0.942 47 D HN 0.246 nan 8.370 nan 0.000 0.467 48 K N 0.075 120.364 120.400 -0.184 0.000 2.362 48 K HA -0.029 4.292 4.320 0.000 0.000 0.200 48 K C 1.917 178.365 176.600 -0.252 0.000 1.046 48 K CA 0.533 56.723 56.287 -0.162 0.000 0.952 48 K CB -0.054 32.405 32.500 -0.068 0.000 0.753 48 K HN 0.297 nan 8.250 nan 0.000 0.466 49 Q N 0.000 119.527 119.800 -0.456 0.000 2.392 49 Q HA 0.190 4.530 4.340 0.000 0.000 0.203 49 Q C 0.568 176.250 176.000 -0.529 0.000 0.917 49 Q CA 0.205 55.688 55.803 -0.534 0.000 0.939 49 Q CB 0.415 28.652 28.738 -0.835 0.000 1.063 49 Q HN 0.310 nan 8.270 nan 0.000 0.516 50 I N 2.070 122.340 120.570 -0.500 0.000 2.297 50 I HA 0.214 4.384 4.170 0.000 0.000 0.291 50 I C -0.353 175.622 176.117 -0.236 0.000 1.033 50 I CA -0.275 60.818 61.300 -0.346 0.000 1.253 50 I CB 0.588 38.419 38.000 -0.283 0.000 1.396 50 I HN -0.159 nan 8.210 nan 0.000 0.476 51 L N 6.456 127.552 121.223 -0.213 0.000 2.330 51 L HA 0.441 4.782 4.340 0.000 0.000 0.271 51 L C -0.402 176.353 176.870 -0.191 0.000 1.013 51 L CA -0.968 53.705 54.840 -0.279 0.000 0.816 51 L CB 0.932 42.816 42.059 -0.292 0.000 1.287 51 L HN 0.537 nan 8.230 nan 0.000 0.435 52 Y N -0.098 120.038 120.300 -0.273 0.000 3.589 52 Y HA -0.294 4.256 4.550 0.000 0.000 0.218 52 Y C 0.402 175.873 175.900 -0.715 0.000 1.234 52 Y CA 0.380 58.115 58.100 -0.608 0.000 1.576 52 Y CB -1.903 36.332 38.460 -0.376 0.000 1.487 52 Y HN 0.564 nan 8.280 nan 0.000 0.616 53 H N 0.504 119.280 119.070 -0.491 0.000 2.685 53 H HA 0.379 4.935 4.556 0.000 0.000 0.286 53 H C -0.915 174.352 175.328 -0.101 0.000 1.102 53 H CA -0.879 55.006 56.048 -0.271 0.000 1.254 53 H CB 0.371 30.050 29.762 -0.139 0.000 1.397 53 H HN 0.097 nan 8.280 nan 0.000 0.473 54 Y N 5.358 125.741 120.300 0.139 0.000 2.328 54 Y HA 0.222 4.773 4.550 0.000 0.000 0.336 54 Y C -1.770 174.111 175.900 -0.030 0.000 0.960 54 Y CA -3.356 54.751 58.100 0.012 0.000 1.134 54 Y CB 1.301 39.783 38.460 0.037 0.000 1.166 54 Y HN 0.635 nan 8.280 nan 0.000 0.464 55 P HA -0.194 nan 4.420 nan 0.000 0.217 55 P C 1.794 179.116 177.300 0.036 0.000 1.148 55 P CA 1.361 64.456 63.100 -0.008 0.000 0.828 55 P CB 0.414 32.092 31.700 -0.036 0.000 0.783 56 I N -1.326 119.279 120.570 0.058 0.000 2.493 56 I HA -0.169 4.001 4.170 0.000 0.000 0.254 56 I C 1.696 177.850 176.117 0.061 0.000 1.160 56 I CA 1.157 62.483 61.300 0.043 0.000 1.445 56 I CB -0.128 37.887 38.000 0.024 0.000 1.086 56 I HN -0.151 nan 8.210 nan 0.000 0.433 57 L N -0.052 121.232 121.223 0.101 0.000 2.492 57 L HA -0.009 4.331 4.340 0.000 0.000 0.223 57 L C 1.225 178.138 176.870 0.072 0.000 1.132 57 L CA 0.512 55.406 54.840 0.090 0.000 0.850 57 L CB -0.618 41.512 42.059 0.119 0.000 0.966 57 L HN 0.401 nan 8.230 nan 0.000 0.454 58 N N 1.089 119.833 118.700 0.073 0.000 2.741 58 N HA -0.155 4.585 4.740 0.000 0.000 0.251 58 N C -0.527 175.027 175.510 0.072 0.000 1.112 58 N CA 0.631 53.716 53.050 0.058 0.000 0.750 58 N CB -0.478 38.031 38.487 0.037 0.000 1.119 58 N HN 0.535 nan 8.380 nan 0.000 0.561 59 D N 0.567 121.030 120.400 0.104 0.000 2.302 59 D HA 0.245 4.885 4.640 0.000 0.000 0.248 59 D C 0.023 176.421 176.300 0.163 0.000 1.094 59 D CA 0.228 54.280 54.000 0.087 0.000 0.897 59 D CB 1.006 41.827 40.800 0.035 0.000 1.200 59 D HN -0.008 nan 8.370 nan 0.000 0.429 60 K N 1.222 121.670 120.400 0.079 0.000 2.156 60 K HA 0.476 4.796 4.320 0.000 0.000 0.254 60 K C -0.558 176.035 176.600 -0.013 0.000 0.950 60 K CA -1.139 55.202 56.287 0.089 0.000 0.849 60 K CB 1.930 34.461 32.500 0.051 0.000 1.100 60 K HN 0.430 nan 8.250 nan 0.000 0.434 61 L N 1.727 122.947 121.223 -0.005 0.000 2.296 61 L HA 0.385 4.725 4.340 0.000 0.000 0.286 61 L C -0.955 175.910 176.870 -0.008 0.000 1.023 61 L CA 0.035 54.839 54.840 -0.060 0.000 0.812 61 L CB 0.810 42.800 42.059 -0.116 0.000 1.223 61 L HN 0.456 nan 8.230 nan 0.000 0.421 62 K N 6.708 127.092 120.400 -0.027 0.000 2.397 62 K HA 0.664 4.984 4.320 0.000 0.000 0.253 62 K C -1.353 175.222 176.600 -0.041 0.000 0.932 62 K CA -0.511 55.761 56.287 -0.025 0.000 0.795 62 K CB 2.309 34.792 32.500 -0.027 0.000 1.159 62 K HN 0.530 nan 8.250 nan 0.000 0.424 63 I N 1.537 122.081 120.570 -0.044 0.000 2.533 63 I HA 0.308 4.479 4.170 0.000 0.000 0.290 63 I C 0.603 176.663 176.117 -0.095 0.000 1.056 63 I CA -0.827 60.433 61.300 -0.067 0.000 1.057 63 I CB 2.150 40.123 38.000 -0.045 0.000 1.240 63 I HN 0.754 nan 8.210 nan 0.000 0.423 64 G N 4.800 113.518 108.800 -0.138 0.000 2.489 64 G HA2 0.378 4.338 3.960 0.000 0.000 0.271 64 G HA3 0.378 4.338 3.960 0.000 0.000 0.271 64 G C -0.326 174.472 174.900 -0.169 0.000 1.427 64 G CA -0.500 44.495 45.100 -0.174 0.000 1.057 64 G HN 0.533 nan 8.290 nan 0.000 0.532 65 K N -1.502 118.787 120.400 -0.184 0.000 2.090 65 K HA 0.429 4.749 4.320 0.000 0.000 0.249 65 K C -0.529 176.036 176.600 -0.057 0.000 0.995 65 K CA -0.595 55.596 56.287 -0.160 0.000 0.914 65 K CB 0.856 33.319 32.500 -0.062 0.000 1.057 65 K HN 0.273 nan 8.250 nan 0.000 0.462 66 F N -0.943 119.030 119.950 0.039 0.000 3.100 66 F HA -0.291 4.236 4.527 0.000 0.000 0.283 66 F C 0.013 175.850 175.800 0.062 0.000 0.900 66 F CA -0.119 57.952 58.000 0.118 0.000 1.010 66 F CB -2.135 36.978 39.000 0.188 0.000 1.029 66 F HN 0.352 nan 8.300 nan 0.000 0.637 67 C N 0.356 119.703 119.300 0.078 0.000 2.459 67 C HA 0.615 5.075 4.460 0.000 0.000 0.374 67 C C 0.934 175.904 174.990 -0.034 0.000 1.241 67 C CA -0.457 58.568 59.018 0.013 0.000 2.352 67 C CB 1.358 29.049 27.740 -0.081 0.000 2.490 67 C HN 0.432 nan 8.230 nan 0.000 0.583 68 S N 2.946 118.600 115.700 -0.077 0.000 2.530 68 S HA 0.562 5.032 4.470 0.000 0.000 0.322 68 S C -0.662 173.798 174.600 -0.234 0.000 1.085 68 S CA -0.351 57.612 58.200 -0.394 0.000 1.096 68 S CB 0.327 63.470 63.200 -0.096 0.000 0.988 68 S HN 0.458 nan 8.310 nan 0.000 0.466 69 I N 3.034 123.318 120.570 -0.478 0.000 2.389 69 I HA 0.427 4.598 4.170 0.000 0.000 0.288 69 I C 0.984 177.098 176.117 -0.005 0.000 0.999 69 I CA -0.514 60.702 61.300 -0.139 0.000 1.129 69 I CB 0.732 38.596 38.000 -0.226 0.000 1.288 69 I HN 0.677 nan 8.210 nan 0.000 0.444 70 G N 7.318 116.196 108.800 0.131 0.000 2.580 70 G HA2 0.521 4.481 3.960 0.000 0.000 0.278 70 G HA3 0.521 4.481 3.960 0.000 0.000 0.278 70 G C -2.655 172.347 174.900 0.170 0.000 1.212 70 G CA -1.019 44.167 45.100 0.143 0.000 0.939 70 G HN 0.370 nan 8.290 nan 0.000 0.513 71 P HA 0.177 nan 4.420 nan 0.000 0.267 71 P C 0.809 178.235 177.300 0.210 0.000 1.205 71 P CA 1.211 64.339 63.100 0.047 0.000 0.765 71 P CB 1.053 32.750 31.700 -0.005 0.000 0.828 72 G N 1.502 110.515 108.800 0.356 0.000 2.175 72 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 72 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 72 G C 0.079 175.097 174.900 0.196 0.000 0.982 72 G CA -0.169 45.072 45.100 0.236 0.000 0.641 72 G HN 0.530 nan 8.290 nan 0.000 0.527 73 V N 2.439 122.517 119.914 0.273 0.000 2.617 73 V HA 0.456 4.576 4.120 0.000 0.000 0.304 73 V C 1.130 177.279 176.094 0.093 0.000 1.040 73 V CA 1.157 63.567 62.300 0.183 0.000 1.149 73 V CB 0.939 32.906 31.823 0.241 0.000 0.914 73 V HN 0.846 nan 8.190 nan 0.000 0.487 74 T N 3.662 118.227 114.554 0.018 0.000 2.887 74 T HA 0.770 5.121 4.350 0.000 0.000 0.288 74 T C -0.743 173.915 174.700 -0.069 0.000 1.021 74 T CA -0.696 61.363 62.100 -0.069 0.000 1.000 74 T CB 1.759 70.594 68.868 -0.055 0.000 1.034 74 T HN 0.318 nan 8.240 nan 0.000 0.467 75 I N 2.953 123.442 120.570 -0.135 0.000 2.382 75 I HA 0.352 4.522 4.170 0.000 0.000 0.286 75 I C -0.624 175.425 176.117 -0.115 0.000 1.002 75 I CA -1.150 60.082 61.300 -0.115 0.000 1.135 75 I CB 1.558 39.476 38.000 -0.136 0.000 1.288 75 I HN 0.497 nan 8.210 nan 0.000 0.448 76 I N 6.894 127.421 120.570 -0.072 0.000 2.307 76 I HA 0.325 4.495 4.170 0.000 0.000 0.289 76 I C 0.311 176.377 176.117 -0.084 0.000 1.021 76 I CA -0.332 60.954 61.300 -0.024 0.000 1.224 76 I CB 0.936 38.935 38.000 -0.001 0.000 1.376 76 I HN 0.484 nan 8.210 nan 0.000 0.470 77 M N 4.570 124.102 119.600 -0.114 0.000 2.310 77 M HA 0.294 4.775 4.480 0.000 0.000 0.241 77 M C 1.336 177.561 176.300 -0.125 0.000 1.162 77 M CA -0.334 54.857 55.300 -0.181 0.000 0.958 77 M CB 0.128 32.517 32.600 -0.351 0.000 1.348 77 M HN 0.356 nan 8.290 nan 0.000 0.541 78 N N 0.379 119.014 118.700 -0.109 0.000 2.521 78 N HA -0.017 4.724 4.740 0.000 0.000 0.188 78 N C 1.290 176.751 175.510 -0.083 0.000 1.146 78 N CA 0.489 53.492 53.050 -0.078 0.000 0.893 78 N CB 0.035 38.502 38.487 -0.033 0.000 0.975 78 N HN 0.799 nan 8.380 nan 0.000 0.451 79 G N 0.323 109.033 108.800 -0.150 0.000 2.598 79 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 79 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 79 G C 1.405 176.230 174.900 -0.125 0.000 1.131 79 G CA 0.567 45.582 45.100 -0.142 0.000 0.785 79 G HN 0.310 nan 8.290 nan 0.000 0.539 80 A N 0.319 122.903 122.820 -0.393 0.000 2.178 80 A HA 0.221 4.541 4.320 0.000 0.000 0.211 80 A C 0.921 178.404 177.584 -0.169 0.000 1.157 80 A CA -0.296 51.385 52.037 -0.594 0.000 0.780 80 A CB -0.076 18.311 19.000 -1.021 0.000 0.828 80 A HN 0.282 nan 8.150 nan 0.000 0.476 81 N N 1.467 120.113 118.700 -0.090 0.000 2.454 81 N HA 0.085 4.826 4.740 0.000 0.000 0.254 81 N C -0.335 175.235 175.510 0.101 0.000 1.228 81 N CA 0.607 53.664 53.050 0.011 0.000 0.900 81 N CB 0.048 38.531 38.487 -0.007 0.000 1.089 81 N HN 0.487 nan 8.380 nan 0.000 0.449 82 H N 0.406 119.440 119.070 -0.061 0.000 2.502 82 H HA 0.253 4.810 4.556 0.000 0.000 0.338 82 H C 0.317 175.636 175.328 -0.014 0.000 1.155 82 H CA -0.852 55.175 56.048 -0.036 0.000 1.237 82 H CB 1.939 31.680 29.762 -0.036 0.000 1.534 82 H HN 0.326 nan 8.280 nan 0.000 0.523 83 R N 2.237 122.795 120.500 0.097 0.000 2.623 83 R HA 0.016 4.357 4.340 0.000 0.000 0.271 83 R C 0.520 176.874 176.300 0.089 0.000 1.043 83 R CA 0.299 56.443 56.100 0.073 0.000 1.083 83 R CB 0.347 30.683 30.300 0.060 0.000 0.974 83 R HN 0.750 nan 8.270 nan 0.000 0.436 84 M N 2.392 122.027 119.600 0.058 0.000 3.056 84 M HA 0.152 4.633 4.480 0.000 0.000 0.457 84 M C -0.396 175.922 176.300 0.030 0.000 1.407 84 M CA -0.422 54.906 55.300 0.046 0.000 0.797 84 M CB 0.821 33.441 32.600 0.033 0.000 1.522 84 M HN 0.513 nan 8.290 nan 0.000 0.531 85 D N 0.725 121.143 120.400 0.029 0.000 2.347 85 D HA 0.192 4.832 4.640 0.000 0.000 0.213 85 D C 0.861 177.173 176.300 0.020 0.000 0.985 85 D CA 1.063 55.075 54.000 0.020 0.000 0.879 85 D CB 0.539 41.348 40.800 0.015 0.000 0.919 85 D HN 0.516 nan 8.370 nan 0.000 0.526 86 G N 0.220 109.039 108.800 0.032 0.000 3.321 86 G HA2 0.253 4.213 3.960 0.000 0.000 0.169 86 G HA3 0.253 4.213 3.960 0.000 0.000 0.169 86 G C -1.005 173.929 174.900 0.057 0.000 1.153 86 G CA -0.126 44.994 45.100 0.033 0.000 1.007 86 G HN 0.171 nan 8.290 nan 0.000 0.668 87 S N 0.199 115.951 115.700 0.087 0.000 2.549 87 S HA 0.323 4.794 4.470 0.000 0.000 0.283 87 S C 1.691 176.381 174.600 0.150 0.000 1.320 87 S CA 0.775 59.050 58.200 0.126 0.000 1.058 87 S CB 0.804 64.125 63.200 0.202 0.000 0.882 87 S HN 0.978 nan 8.310 nan 0.000 0.498 88 T N 2.704 117.340 114.554 0.137 0.000 3.113 88 T HA 0.061 4.411 4.350 0.000 0.000 0.256 88 T C 0.514 175.369 174.700 0.257 0.000 1.131 88 T CA 0.032 62.241 62.100 0.181 0.000 1.074 88 T CB -0.487 68.436 68.868 0.091 0.000 0.944 88 T HN 0.655 nan 8.240 nan 0.000 0.516 89 Y N 4.651 124.958 120.300 0.013 0.000 2.569 89 Y HA 0.261 4.812 4.550 0.000 0.000 0.332 89 Y C -2.074 173.719 175.900 -0.177 0.000 1.120 89 Y CA -2.526 55.479 58.100 -0.158 0.000 1.416 89 Y CB 0.921 39.062 38.460 -0.532 0.000 1.210 89 Y HN 0.060 nan 8.280 nan 0.000 0.528 90 P HA 0.051 nan 4.420 nan 0.000 0.219 90 P C 0.177 177.383 177.300 -0.156 0.000 1.832 90 P CA 0.126 63.059 63.100 -0.277 0.000 1.014 90 P CB -0.562 30.927 31.700 -0.351 0.000 1.939 91 F N 1.988 121.958 119.950 0.034 0.000 2.085 91 F HA -0.315 4.212 4.527 0.000 0.000 0.299 91 F C 2.450 178.531 175.800 0.467 0.000 1.096 91 F CA 2.077 60.218 58.000 0.235 0.000 1.227 91 F CB -1.385 37.449 39.000 -0.277 0.000 0.983 91 F HN 0.239 nan 8.300 nan 0.000 0.482 92 N N 1.435 120.388 118.700 0.421 0.000 2.205 92 N HA -0.215 4.525 4.740 0.000 0.000 0.186 92 N C 1.702 177.315 175.510 0.171 0.000 1.015 92 N CA 1.601 54.836 53.050 0.308 0.000 0.862 92 N CB -1.044 37.545 38.487 0.170 0.000 0.986 92 N HN 0.382 nan 8.380 nan 0.000 0.429 93 L N -0.820 120.396 121.223 -0.012 0.000 2.187 93 L HA -0.084 4.256 4.340 0.000 0.000 0.213 93 L C 1.527 178.202 176.870 -0.326 0.000 1.100 93 L CA 1.239 55.901 54.840 -0.297 0.000 0.765 93 L CB -0.432 41.239 42.059 -0.646 0.000 0.904 93 L HN 0.041 nan 8.230 nan 0.000 0.437 94 F N -0.606 119.448 119.950 0.174 0.000 2.776 94 F HA 0.227 4.754 4.527 0.000 0.000 0.300 94 F C 1.845 177.687 175.800 0.070 0.000 1.116 94 F CA 0.383 58.464 58.000 0.136 0.000 1.375 94 F CB -0.377 38.757 39.000 0.224 0.000 1.109 94 F HN 0.154 nan 8.300 nan 0.000 0.585 95 G N 0.944 109.881 108.800 0.229 0.000 2.566 95 G HA2 -0.383 3.577 3.960 0.000 0.000 0.280 95 G HA3 -0.383 3.577 3.960 0.000 0.000 0.280 95 G C 0.508 175.445 174.900 0.061 0.000 1.225 95 G CA 0.092 45.269 45.100 0.128 0.000 0.966 95 G HN 0.365 nan 8.290 nan 0.000 0.560 96 N N 0.588 119.285 118.700 -0.005 0.000 2.696 96 N HA -0.212 4.528 4.740 0.000 0.000 0.249 96 N C 1.550 177.019 175.510 -0.068 0.000 1.090 96 N CA 2.665 55.672 53.050 -0.072 0.000 0.716 96 N CB -1.306 37.082 38.487 -0.165 0.000 1.020 96 N HN 2.492 nan 8.380 nan 0.000 0.548 97 G N -1.619 107.202 108.800 0.035 0.000 2.307 97 G HA2 -0.275 3.685 3.960 0.000 0.000 0.210 97 G HA3 -0.275 3.685 3.960 0.000 0.000 0.210 97 G C 0.516 175.576 174.900 0.266 0.000 1.005 97 G CA 0.271 45.432 45.100 0.101 0.000 0.634 97 G HN 0.277 nan 8.290 nan 0.000 0.496 98 W N 2.723 124.099 121.300 0.127 0.000 2.699 98 W HA 0.205 4.865 4.660 0.000 0.000 0.249 98 W C 2.373 178.968 176.519 0.128 0.000 1.280 98 W CA 1.100 58.586 57.345 0.234 0.000 1.345 98 W CB -0.140 29.557 29.460 0.395 0.000 1.128 98 W HN 0.666 nan 8.180 nan 0.000 0.642 99 E N 1.632 121.984 120.200 0.252 0.000 2.338 99 E HA -0.217 4.133 4.350 0.000 0.000 0.197 99 E C 1.549 178.164 176.600 0.025 0.000 1.007 99 E CA 1.383 57.863 56.400 0.133 0.000 0.849 99 E CB -0.769 28.978 29.700 0.078 0.000 0.774 99 E HN 0.447 nan 8.360 nan 0.000 0.506 100 K N 0.517 120.867 120.400 -0.083 0.000 2.360 100 K HA -0.142 4.178 4.320 0.000 0.000 0.201 100 K C 0.953 177.398 176.600 -0.258 0.000 1.046 100 K CA 1.278 57.443 56.287 -0.203 0.000 0.940 100 K CB -0.345 31.985 32.500 -0.282 0.000 0.748 100 K HN 0.172 nan 8.250 nan 0.000 0.465 101 H N 0.435 119.545 119.070 0.066 0.000 2.519 101 H HA 0.175 4.731 4.556 0.000 0.000 0.289 101 H C 0.140 175.495 175.328 0.045 0.000 1.040 101 H CA -0.269 55.795 56.048 0.026 0.000 1.165 101 H CB -0.236 29.512 29.762 -0.023 0.000 1.462 101 H HN 0.266 nan 8.280 nan 0.000 0.555 102 M N 3.516 123.181 119.600 0.108 0.000 2.260 102 M HA 0.073 4.553 4.480 0.000 0.000 0.348 102 M C -2.031 174.306 176.300 0.061 0.000 1.342 102 M CA -1.078 54.266 55.300 0.073 0.000 1.040 102 M CB 0.610 33.230 32.600 0.034 0.000 1.810 102 M HN -0.052 nan 8.290 nan 0.000 0.453 103 P HA 0.230 nan 4.420 nan 0.000 0.271 103 P C -0.914 176.402 177.300 0.026 0.000 1.216 103 P CA -0.070 63.053 63.100 0.038 0.000 0.776 103 P CB 0.296 32.014 31.700 0.030 0.000 0.881 104 K N 2.560 122.974 120.400 0.023 0.000 2.219 104 K HA 0.129 4.449 4.320 0.000 0.000 0.258 104 K C 1.494 178.104 176.600 0.017 0.000 1.008 104 K CA -0.235 56.062 56.287 0.017 0.000 0.928 104 K CB -0.751 31.758 32.500 0.015 0.000 0.983 104 K HN 0.516 nan 8.250 nan 0.000 0.484 105 L N 0.547 121.780 121.223 0.016 0.000 2.043 105 L HA -0.221 4.119 4.340 0.000 0.000 0.212 105 L C 1.896 178.776 176.870 0.018 0.000 1.075 105 L CA 2.014 56.865 54.840 0.019 0.000 0.752 105 L CB -0.252 41.818 42.059 0.018 0.000 0.891 105 L HN 1.005 nan 8.230 nan 0.000 0.432 106 D N -1.568 118.841 120.400 0.015 0.000 2.336 106 D HA -0.122 4.518 4.640 0.000 0.000 0.229 106 D C 1.569 177.877 176.300 0.014 0.000 1.061 106 D CA 0.379 54.387 54.000 0.013 0.000 0.875 106 D CB -0.074 40.732 40.800 0.011 0.000 0.904 106 D HN 0.408 nan 8.370 nan 0.000 0.525 107 Q N -0.253 119.557 119.800 0.017 0.000 2.356 107 Q HA 0.268 4.608 4.340 0.000 0.000 0.205 107 Q C 0.404 176.416 176.000 0.021 0.000 0.901 107 Q CA -0.038 55.776 55.803 0.019 0.000 0.938 107 Q CB 1.011 29.763 28.738 0.022 0.000 1.081 107 Q HN 0.298 nan 8.270 nan 0.000 0.517 108 L N 1.751 122.986 121.223 0.020 0.000 2.379 108 L HA 0.349 4.689 4.340 0.000 0.000 0.269 108 L C -2.174 174.706 176.870 0.016 0.000 1.084 108 L CA -2.277 52.575 54.840 0.020 0.000 0.802 108 L CB 0.617 42.689 42.059 0.020 0.000 1.175 108 L HN -0.161 nan 8.230 nan 0.000 0.448 109 P HA 0.124 nan 4.420 nan 0.000 0.268 109 P C -0.902 176.401 177.300 0.003 0.000 1.204 109 P CA 0.319 63.423 63.100 0.007 0.000 0.768 109 P CB 0.341 32.044 31.700 0.004 0.000 0.842 110 I N 3.775 124.346 120.570 0.001 0.000 2.428 110 I HA 0.211 4.381 4.170 0.000 0.000 0.279 110 I C 1.113 177.226 176.117 -0.008 0.000 1.040 110 I CA -0.219 61.081 61.300 -0.000 0.000 1.171 110 I CB 1.086 39.089 38.000 0.005 0.000 1.312 110 I HN 0.224 nan 8.210 nan 0.000 0.470 111 K N 3.919 124.309 120.400 -0.016 0.000 2.400 111 K HA 0.353 4.673 4.320 0.000 0.000 0.194 111 K C 0.866 177.451 176.600 -0.024 0.000 1.033 111 K CA 0.155 56.429 56.287 -0.023 0.000 1.021 111 K CB 0.360 32.840 32.500 -0.033 0.000 0.808 111 K HN 0.858 nan 8.250 nan 0.000 0.505 112 G N 1.417 110.204 108.800 -0.022 0.000 2.525 112 G HA2 -0.149 3.811 3.960 0.000 0.000 0.685 112 G HA3 -0.149 3.811 3.960 0.000 0.000 0.685 112 G C -1.541 173.340 174.900 -0.031 0.000 1.290 112 G CA -1.001 44.086 45.100 -0.021 0.000 0.915 112 G HN 0.044 nan 8.290 nan 0.000 0.548 113 D N -0.064 120.320 120.400 -0.027 0.000 2.360 113 D HA 0.528 5.168 4.640 0.000 0.000 0.242 113 D C 0.538 176.806 176.300 -0.054 0.000 1.184 113 D CA 0.550 54.528 54.000 -0.038 0.000 0.930 113 D CB 0.887 41.673 40.800 -0.022 0.000 1.161 113 D HN 0.388 nan 8.370 nan 0.000 0.447 114 T N 1.276 115.786 114.554 -0.075 0.000 2.756 114 T HA 0.507 4.857 4.350 0.000 0.000 0.290 114 T C 0.192 174.853 174.700 -0.065 0.000 0.985 114 T CA -0.425 61.629 62.100 -0.077 0.000 0.955 114 T CB 0.254 69.058 68.868 -0.105 0.000 0.930 114 T HN 0.136 nan 8.240 nan 0.000 0.451 115 I N 4.818 125.353 120.570 -0.058 0.000 2.448 115 I HA 0.428 4.598 4.170 0.000 0.000 0.281 115 I C -0.471 175.604 176.117 -0.070 0.000 1.027 115 I CA -0.630 60.636 61.300 -0.057 0.000 1.111 115 I CB 1.355 39.326 38.000 -0.048 0.000 1.236 115 I HN 0.459 nan 8.210 nan 0.000 0.452 116 I N 5.134 125.657 120.570 -0.078 0.000 2.359 116 I HA 0.407 4.577 4.170 0.000 0.000 0.294 116 I C 1.136 177.171 176.117 -0.136 0.000 0.987 116 I CA -0.146 61.095 61.300 -0.098 0.000 1.225 116 I CB 1.582 39.532 38.000 -0.083 0.000 1.366 116 I HN 0.599 nan 8.210 nan 0.000 0.466 117 G N 4.730 113.422 108.800 -0.180 0.000 2.485 117 G HA2 0.178 4.139 3.960 0.000 0.000 0.260 117 G HA3 0.178 4.139 3.960 0.000 0.000 0.260 117 G C -0.373 174.303 174.900 -0.373 0.000 1.459 117 G CA -0.550 44.391 45.100 -0.265 0.000 1.060 117 G HN 0.671 nan 8.290 nan 0.000 0.546 118 N N -0.596 117.717 118.700 -0.646 0.000 2.487 118 N HA 0.393 5.133 4.740 0.000 0.000 0.292 118 N C -0.380 174.637 175.510 -0.821 0.000 1.108 118 N CA -0.163 52.361 53.050 -0.877 0.000 0.956 118 N CB 1.459 38.854 38.487 -1.821 0.000 1.176 118 N HN 0.544 nan 8.380 nan 0.000 0.484 119 D N -0.437 119.702 120.400 -0.435 0.000 2.870 119 D HA -0.173 4.468 4.640 0.000 0.000 0.228 119 D C -1.003 175.225 176.300 -0.120 0.000 1.147 119 D CA 0.483 54.390 54.000 -0.155 0.000 0.757 119 D CB -0.763 39.954 40.800 -0.139 0.000 1.091 119 D HN 0.241 nan 8.370 nan 0.000 0.429 120 V N -0.033 119.804 119.914 -0.129 0.000 2.481 120 V HA 0.641 4.762 4.120 0.000 0.000 0.286 120 V C -0.576 175.576 176.094 0.097 0.000 1.042 120 V CA -0.726 61.542 62.300 -0.054 0.000 0.928 120 V CB 1.438 33.184 31.823 -0.127 0.000 0.986 120 V HN 0.281 nan 8.190 nan 0.000 0.462 121 W N 7.877 129.133 121.300 -0.075 0.000 2.329 121 W HA 0.681 5.341 4.660 0.000 0.000 0.312 121 W C -1.007 175.478 176.519 -0.058 0.000 1.054 121 W CA -1.990 55.324 57.345 -0.052 0.000 1.245 121 W CB 0.840 30.297 29.460 -0.005 0.000 1.255 121 W HN 0.566 nan 8.180 nan 0.000 0.436 122 I N 7.039 127.632 120.570 0.038 0.000 2.339 122 I HA 0.391 4.561 4.170 0.000 0.000 0.290 122 I C 1.198 177.199 176.117 -0.193 0.000 0.994 122 I CA -0.802 60.407 61.300 -0.153 0.000 1.191 122 I CB 0.890 38.862 38.000 -0.046 0.000 1.343 122 I HN 0.567 nan 8.210 nan 0.000 0.458 123 G N 4.609 113.169 108.800 -0.399 0.000 2.634 123 G HA2 0.141 4.101 3.960 0.000 0.000 0.255 123 G HA3 0.141 4.101 3.960 0.000 0.000 0.255 123 G C -0.185 174.686 174.900 -0.048 0.000 1.205 123 G CA -0.585 44.352 45.100 -0.272 0.000 0.884 123 G HN 0.692 nan 8.290 nan 0.000 0.549 124 K N 0.292 120.709 120.400 0.027 0.000 2.543 124 K HA -0.086 4.235 4.320 0.000 0.000 0.279 124 K C -0.051 176.569 176.600 0.033 0.000 1.001 124 K CA 0.881 57.203 56.287 0.058 0.000 1.088 124 K CB 0.083 32.620 32.500 0.062 0.000 0.863 124 K HN 0.529 nan 8.250 nan 0.000 0.488 125 D N 0.811 121.249 120.400 0.064 0.000 3.059 125 D HA -0.169 4.471 4.640 0.000 0.000 0.220 125 D C -0.407 175.906 176.300 0.021 0.000 1.169 125 D CA 0.836 54.865 54.000 0.048 0.000 0.902 125 D CB -1.210 39.610 40.800 0.033 0.000 1.116 125 D HN 0.255 nan 8.370 nan 0.000 0.417 126 V N 0.507 120.427 119.914 0.010 0.000 2.763 126 V HA 0.132 4.252 4.120 0.000 0.000 0.306 126 V C 1.015 177.108 176.094 -0.001 0.000 1.059 126 V CA -0.067 62.224 62.300 -0.015 0.000 1.138 126 V CB 1.706 33.505 31.823 -0.040 0.000 0.940 126 V HN -0.030 nan 8.190 nan 0.000 0.489 127 V N 6.235 126.140 119.914 -0.015 0.000 2.409 127 V HA 0.446 4.566 4.120 0.000 0.000 0.291 127 V C -0.093 175.984 176.094 -0.028 0.000 1.020 127 V CA -0.420 61.870 62.300 -0.016 0.000 0.848 127 V CB 1.566 33.381 31.823 -0.014 0.000 0.990 127 V HN 0.619 nan 8.190 nan 0.000 0.430 128 I N 5.854 126.405 120.570 -0.031 0.000 2.304 128 I HA 0.346 4.516 4.170 0.000 0.000 0.291 128 I C 0.119 176.206 176.117 -0.049 0.000 1.018 128 I CA -0.178 61.096 61.300 -0.042 0.000 1.260 128 I CB 1.154 39.129 38.000 -0.042 0.000 1.390 128 I HN 0.402 nan 8.210 nan 0.000 0.475 129 M N 7.363 126.933 119.600 -0.050 0.000 2.283 129 M HA 0.422 4.902 4.480 0.000 0.000 0.314 129 M C -2.293 173.969 176.300 -0.064 0.000 1.153 129 M CA -2.570 52.697 55.300 -0.055 0.000 1.084 129 M CB -0.122 32.448 32.600 -0.051 0.000 1.468 129 M HN 0.106 nan 8.290 nan 0.000 0.474 130 P HA 0.144 nan 4.420 nan 0.000 0.267 130 P C 0.657 177.918 177.300 -0.064 0.000 1.200 130 P CA 0.828 63.882 63.100 -0.077 0.000 0.772 130 P CB 0.324 31.978 31.700 -0.077 0.000 0.855 131 G N 0.620 109.380 108.800 -0.066 0.000 2.162 131 G HA2 -0.205 3.756 3.960 0.000 0.000 0.260 131 G HA3 -0.205 3.756 3.960 0.000 0.000 0.260 131 G C 0.161 175.032 174.900 -0.048 0.000 0.976 131 G CA 0.170 45.239 45.100 -0.052 0.000 0.655 131 G HN 0.729 nan 8.290 nan 0.000 0.533 132 V N -2.034 117.847 119.914 -0.054 0.000 2.686 132 V HA 0.853 4.974 4.120 0.000 0.000 0.295 132 V C -0.103 175.960 176.094 -0.051 0.000 1.057 132 V CA -1.120 61.151 62.300 -0.049 0.000 1.012 132 V CB 1.710 33.503 31.823 -0.050 0.000 1.006 132 V HN 0.183 nan 8.190 nan 0.000 0.477 133 K N 5.596 125.969 120.400 -0.046 0.000 2.244 133 K HA 0.646 4.966 4.320 0.000 0.000 0.260 133 K C -0.971 175.596 176.600 -0.055 0.000 0.951 133 K CA -0.393 55.865 56.287 -0.049 0.000 0.826 133 K CB 2.126 34.603 32.500 -0.039 0.000 1.108 133 K HN 0.800 nan 8.250 nan 0.000 0.433 134 I N 1.480 122.009 120.570 -0.069 0.000 2.410 134 I HA 0.249 4.419 4.170 0.000 0.000 0.286 134 I C 0.740 176.795 176.117 -0.103 0.000 1.009 134 I CA -0.874 60.377 61.300 -0.081 0.000 1.111 134 I CB 2.044 39.990 38.000 -0.089 0.000 1.262 134 I HN 0.616 nan 8.210 nan 0.000 0.443 135 G N 4.177 112.920 108.800 -0.094 0.000 2.594 135 G HA2 0.107 4.068 3.960 0.000 0.000 0.243 135 G HA3 0.107 4.068 3.960 0.000 0.000 0.243 135 G C -0.212 174.566 174.900 -0.203 0.000 1.229 135 G CA -0.465 44.571 45.100 -0.106 0.000 0.843 135 G HN 0.578 nan 8.290 nan 0.000 0.578 136 D N -0.144 120.107 120.400 -0.249 0.000 2.548 136 D HA 0.220 4.860 4.640 0.000 0.000 0.231 136 D C 1.514 177.409 176.300 -0.675 0.000 1.142 136 D CA 1.824 55.539 54.000 -0.475 0.000 0.866 136 D CB 0.681 41.239 40.800 -0.403 0.000 1.190 136 D HN 0.905 nan 8.370 nan 0.000 0.469 137 G N 0.732 109.061 108.800 -0.785 0.000 2.189 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.267 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.267 137 G C 0.552 175.158 174.900 -0.490 0.000 0.975 137 G CA 0.564 45.091 45.100 -0.954 0.000 0.644 137 G HN 0.880 nan 8.290 nan 0.000 0.537 138 A N -0.593 122.037 122.820 -0.315 0.000 2.346 138 A HA 0.732 5.052 4.320 0.000 0.000 0.252 138 A C 0.306 177.849 177.584 -0.069 0.000 1.089 138 A CA 0.248 52.194 52.037 -0.152 0.000 0.797 138 A CB 0.463 19.386 19.000 -0.129 0.000 1.047 138 A HN 0.851 nan 8.150 nan 0.000 0.494 139 I N 1.099 121.633 120.570 -0.060 0.000 2.447 139 I HA 0.305 4.475 4.170 0.000 0.000 0.287 139 I C -0.952 175.053 176.117 -0.187 0.000 1.023 139 I CA -0.622 60.629 61.300 -0.082 0.000 1.083 139 I CB 2.073 40.062 38.000 -0.018 0.000 1.245 139 I HN 0.282 nan 8.210 nan 0.000 0.434 140 V N 5.757 125.509 119.914 -0.270 0.000 2.370 140 V HA 0.515 4.635 4.120 0.000 0.000 0.279 140 V C 0.683 176.551 176.094 -0.378 0.000 1.029 140 V CA -0.702 61.442 62.300 -0.259 0.000 0.870 140 V CB 1.373 33.082 31.823 -0.189 0.000 0.984 140 V HN 0.834 nan 8.190 nan 0.000 0.451 141 A N 4.256 126.900 122.820 -0.293 0.000 2.483 141 A HA 0.626 4.946 4.320 0.000 0.000 0.238 141 A C 0.967 178.405 177.584 -0.243 0.000 1.070 141 A CA 0.324 52.183 52.037 -0.297 0.000 0.770 141 A CB 0.122 19.013 19.000 -0.183 0.000 1.008 141 A HN 1.555 nan 8.150 nan 0.000 0.497 142 A N 2.381 125.064 122.820 -0.228 0.000 2.587 142 A HA 0.280 4.600 4.320 0.000 0.000 0.235 142 A C 1.059 178.593 177.584 -0.084 0.000 1.044 142 A CA 0.746 52.707 52.037 -0.127 0.000 0.754 142 A CB -0.437 18.519 19.000 -0.073 0.000 0.968 142 A HN 1.388 nan 8.150 nan 0.000 0.509 143 N N -0.264 118.403 118.700 -0.055 0.000 2.909 143 N HA -0.156 4.584 4.740 0.000 0.000 0.242 143 N C 0.056 175.540 175.510 -0.044 0.000 0.975 143 N CA 1.192 54.221 53.050 -0.036 0.000 0.921 143 N CB -1.718 36.754 38.487 -0.027 0.000 1.112 143 N HN 0.659 nan 8.380 nan 0.000 0.581 144 S N 0.482 116.144 115.700 -0.063 0.000 2.584 144 S HA 0.340 4.810 4.470 0.000 0.000 0.270 144 S C 0.681 175.252 174.600 -0.047 0.000 1.346 144 S CA -0.234 57.929 58.200 -0.061 0.000 1.018 144 S CB 2.094 65.245 63.200 -0.082 0.000 0.899 144 S HN 0.135 nan 8.310 nan 0.000 0.542 145 V N 3.110 122.998 119.914 -0.043 0.000 2.380 145 V HA 0.265 4.385 4.120 0.000 0.000 0.286 145 V C -0.515 175.554 176.094 -0.042 0.000 1.015 145 V CA -0.642 61.635 62.300 -0.038 0.000 0.834 145 V CB 1.411 33.216 31.823 -0.031 0.000 1.009 145 V HN 0.661 nan 8.190 nan 0.000 0.428 146 V N 6.331 126.218 119.914 -0.045 0.000 2.364 146 V HA 0.214 4.335 4.120 0.000 0.000 0.272 146 V C 0.915 176.982 176.094 -0.045 0.000 1.036 146 V CA 0.178 62.449 62.300 -0.048 0.000 0.880 146 V CB 1.357 33.148 31.823 -0.054 0.000 0.991 146 V HN 0.777 nan 8.190 nan 0.000 0.460 147 V N 2.050 121.939 119.914 -0.041 0.000 3.455 147 V HA 0.387 4.507 4.120 0.000 0.000 0.250 147 V C 0.696 176.768 176.094 -0.037 0.000 1.230 147 V CA 0.333 62.609 62.300 -0.040 0.000 1.105 147 V CB -0.225 31.576 31.823 -0.036 0.000 0.850 147 V HN 0.656 nan 8.190 nan 0.000 0.461 148 K N 1.027 121.405 120.400 -0.036 0.000 2.238 148 K HA 0.475 4.795 4.320 0.000 0.000 0.239 148 K C -1.077 175.502 176.600 -0.035 0.000 0.987 148 K CA -0.901 55.367 56.287 -0.032 0.000 0.857 148 K CB 1.056 33.539 32.500 -0.028 0.000 1.154 148 K HN 0.121 nan 8.250 nan 0.000 0.439 149 D N 1.033 121.415 120.400 -0.031 0.000 2.382 149 D HA 0.200 4.840 4.640 0.000 0.000 0.240 149 D C -0.167 176.113 176.300 -0.032 0.000 1.146 149 D CA 0.261 54.241 54.000 -0.033 0.000 0.897 149 D CB 0.596 41.380 40.800 -0.026 0.000 1.197 149 D HN 0.255 nan 8.370 nan 0.000 0.432 150 I N 0.874 121.421 120.570 -0.038 0.000 2.509 150 I HA 0.440 4.610 4.170 0.000 0.000 0.293 150 I C 0.208 176.306 176.117 -0.032 0.000 1.020 150 I CA -0.941 60.336 61.300 -0.038 0.000 1.088 150 I CB 1.890 39.858 38.000 -0.054 0.000 1.267 150 I HN 0.301 nan 8.210 nan 0.000 0.430 151 A N 7.144 129.955 122.820 -0.015 0.000 2.271 151 A HA 0.696 5.016 4.320 0.000 0.000 0.288 151 A C -2.532 175.059 177.584 0.011 0.000 1.094 151 A CA -1.553 50.487 52.037 0.006 0.000 0.828 151 A CB -0.146 18.870 19.000 0.026 0.000 1.091 151 A HN 0.389 nan 8.150 nan 0.000 0.493 152 P HA 0.128 nan 4.420 nan 0.000 0.266 152 P C -0.728 176.677 177.300 0.176 0.000 1.195 152 P CA 0.868 64.010 63.100 0.071 0.000 0.768 152 P CB -0.164 31.652 31.700 0.193 0.000 0.838 153 Y N -1.352 118.982 120.300 0.055 0.000 3.978 153 Y HA -0.236 4.314 4.550 0.000 0.000 0.219 153 Y C 0.716 176.604 175.900 -0.020 0.000 1.153 153 Y CA 0.257 58.391 58.100 0.057 0.000 1.718 153 Y CB -1.663 36.898 38.460 0.169 0.000 1.541 153 Y HN 0.361 nan 8.280 nan 0.000 0.640 154 M N 0.474 120.102 119.600 0.045 0.000 2.249 154 M HA 0.308 4.788 4.480 0.000 0.000 0.351 154 M C 0.074 176.351 176.300 -0.038 0.000 1.180 154 M CA -0.789 54.512 55.300 0.001 0.000 1.127 154 M CB 1.134 33.730 32.600 -0.008 0.000 1.546 154 M HN 0.224 nan 8.290 nan 0.000 0.461 155 L N 3.109 124.302 121.223 -0.049 0.000 2.290 155 L HA 0.655 4.996 4.340 0.000 0.000 0.284 155 L C -0.578 176.252 176.870 -0.067 0.000 1.078 155 L CA 0.071 54.871 54.840 -0.067 0.000 0.815 155 L CB 0.524 42.545 42.059 -0.064 0.000 1.162 155 L HN 0.780 nan 8.230 nan 0.000 0.435 156 A N 3.351 126.119 122.820 -0.087 0.000 2.413 156 A HA 0.985 5.306 4.320 0.000 0.000 0.307 156 A C -0.340 177.186 177.584 -0.097 0.000 1.087 156 A CA 0.050 52.039 52.037 -0.079 0.000 0.750 156 A CB 1.602 20.558 19.000 -0.074 0.000 1.296 156 A HN 1.063 nan 8.150 nan 0.000 0.423 157 G N -1.109 107.643 108.800 -0.079 0.000 2.646 157 G HA2 0.869 4.830 3.960 0.000 0.000 0.291 157 G HA3 0.869 4.830 3.960 0.000 0.000 0.291 157 G C -0.145 174.718 174.900 -0.062 0.000 1.445 157 G CA 0.221 45.271 45.100 -0.083 0.000 0.814 157 G HN 2.533 nan 8.290 nan 0.000 0.495 158 G N -0.773 107.992 108.800 -0.058 0.000 2.525 158 G HA2 0.213 4.174 3.960 0.000 0.000 0.685 158 G HA3 0.213 4.174 3.960 0.000 0.000 0.685 158 G C -0.767 174.108 174.900 -0.041 0.000 1.290 158 G CA -0.093 44.980 45.100 -0.044 0.000 0.915 158 G HN 1.368 nan 8.290 nan 0.000 0.548 159 N N 0.958 119.638 118.700 -0.033 0.000 2.609 159 N HA 0.539 5.279 4.740 0.000 0.000 0.268 159 N C -2.113 173.381 175.510 -0.027 0.000 1.106 159 N CA -1.135 51.897 53.050 -0.030 0.000 0.823 159 N CB 1.546 40.017 38.487 -0.026 0.000 1.263 159 N HN 0.639 nan 8.380 nan 0.000 0.533 160 P HA 0.272 nan 4.420 nan 0.000 0.276 160 P C -0.677 176.602 177.300 -0.035 0.000 1.244 160 P CA -0.466 62.615 63.100 -0.031 0.000 0.801 160 P CB 1.197 32.879 31.700 -0.029 0.000 1.006 161 A N 2.461 125.257 122.820 -0.040 0.000 2.440 161 A HA 0.304 4.624 4.320 0.000 0.000 0.251 161 A C 0.034 177.594 177.584 -0.040 0.000 1.089 161 A CA -0.260 51.750 52.037 -0.045 0.000 0.779 161 A CB -0.640 18.327 19.000 -0.055 0.000 1.022 161 A HN 0.707 nan 8.150 nan 0.000 0.492 162 N N 0.614 119.291 118.700 -0.039 0.000 2.272 162 N HA 0.369 5.109 4.740 0.000 0.000 0.305 162 N C -1.236 174.253 175.510 -0.036 0.000 1.103 162 N CA -0.678 52.352 53.050 -0.033 0.000 0.791 162 N CB 1.569 40.040 38.487 -0.027 0.000 1.356 162 N HN 0.735 nan 8.380 nan 0.000 0.486 163 E N 1.141 121.323 120.200 -0.030 0.000 2.351 163 E HA 0.062 4.413 4.350 0.000 0.000 0.266 163 E C 0.374 176.959 176.600 -0.026 0.000 1.031 163 E CA 0.171 56.554 56.400 -0.029 0.000 0.911 163 E CB 0.816 30.505 29.700 -0.019 0.000 0.986 163 E HN 0.492 nan 8.360 nan 0.000 0.446 164 I N 3.299 123.850 120.570 -0.031 0.000 2.512 164 I HA -0.044 4.126 4.170 0.000 0.000 0.247 164 I C 0.646 176.750 176.117 -0.022 0.000 1.094 164 I CA 0.764 62.047 61.300 -0.028 0.000 1.427 164 I CB 0.060 38.038 38.000 -0.036 0.000 1.149 164 I HN 0.447 nan 8.210 nan 0.000 0.438 165 K N 0.198 120.583 120.400 -0.025 0.000 2.597 165 K HA 0.389 4.709 4.320 0.000 0.000 0.282 165 K C -1.203 175.384 176.600 -0.022 0.000 0.975 165 K CA -0.823 55.452 56.287 -0.019 0.000 0.867 165 K CB 1.253 33.741 32.500 -0.021 0.000 1.465 165 K HN -0.165 nan 8.250 nan 0.000 0.417 166 Q N 1.043 120.838 119.800 -0.009 0.000 2.337 166 Q HA 0.120 4.460 4.340 0.000 0.000 0.270 166 Q C 0.578 176.538 176.000 -0.067 0.000 1.002 166 Q CA 0.082 55.883 55.803 -0.004 0.000 0.888 166 Q CB 0.979 29.735 28.738 0.029 0.000 1.222 166 Q HN 0.478 nan 8.270 nan 0.000 0.400 167 R N 1.678 122.084 120.500 -0.157 0.000 2.073 167 R HA -0.017 4.323 4.340 0.000 0.000 0.229 167 R C -0.085 175.888 176.300 -0.546 0.000 1.120 167 R CA 0.999 56.820 56.100 -0.466 0.000 0.967 167 R CB 0.254 30.077 30.300 -0.794 0.000 0.862 167 R HN 0.385 nan 8.270 nan 0.000 0.436 168 F N -0.054 119.936 119.950 0.066 0.000 2.691 168 F HA 0.180 4.707 4.527 0.000 0.000 0.334 168 F C 0.105 175.908 175.800 0.006 0.000 1.107 168 F CA -1.947 56.063 58.000 0.017 0.000 0.991 168 F CB 0.379 39.356 39.000 -0.038 0.000 1.400 168 F HN -0.068 nan 8.300 nan 0.000 0.503 169 D N 0.499 121.025 120.400 0.211 0.000 2.344 169 D HA 0.022 4.662 4.640 0.000 0.000 0.244 169 D C 0.294 176.644 176.300 0.083 0.000 1.134 169 D CA -0.252 53.811 54.000 0.106 0.000 0.930 169 D CB 1.238 42.080 40.800 0.070 0.000 1.175 169 D HN 0.397 nan 8.370 nan 0.000 0.437 170 Q N 0.392 120.227 119.800 0.057 0.000 2.124 170 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 170 Q C 1.380 177.397 176.000 0.028 0.000 0.977 170 Q CA 1.466 57.298 55.803 0.049 0.000 0.850 170 Q CB -0.297 28.466 28.738 0.042 0.000 0.901 170 Q HN 0.656 nan 8.270 nan 0.000 0.429 171 D N -0.355 120.056 120.400 0.017 0.000 2.097 171 D HA -0.123 4.517 4.640 0.000 0.000 0.195 171 D C 1.608 177.893 176.300 -0.026 0.000 0.989 171 D CA 1.810 55.810 54.000 -0.000 0.000 0.827 171 D CB 0.110 40.908 40.800 -0.002 0.000 0.966 171 D HN 0.098 nan 8.370 nan 0.000 0.456 172 T N 0.198 114.728 114.554 -0.040 0.000 2.652 172 T HA -0.145 4.205 4.350 0.000 0.000 0.267 172 T C 2.111 176.719 174.700 -0.153 0.000 1.039 172 T CA 1.429 63.462 62.100 -0.111 0.000 1.153 172 T CB -0.409 68.376 68.868 -0.139 0.000 0.863 172 T HN 0.195 nan 8.240 nan 0.000 0.428 173 I N 1.597 122.103 120.570 -0.108 0.000 2.151 173 I HA -0.275 3.895 4.170 0.000 0.000 0.243 173 I C 2.441 178.530 176.117 -0.046 0.000 1.080 173 I CA 1.194 62.404 61.300 -0.150 0.000 1.339 173 I CB -0.501 37.509 38.000 0.017 0.000 1.039 173 I HN 0.197 nan 8.210 nan 0.000 0.409 174 N N 0.662 119.361 118.700 -0.003 0.000 2.094 174 N HA -0.224 4.516 4.740 0.000 0.000 0.191 174 N C 1.840 177.351 175.510 0.002 0.000 1.023 174 N CA 1.383 54.444 53.050 0.019 0.000 0.857 174 N CB -0.389 38.109 38.487 0.018 0.000 1.013 174 N HN 0.493 nan 8.380 nan 0.000 0.426 175 Q N 0.124 119.905 119.800 -0.031 0.000 2.079 175 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 175 Q C 2.206 178.178 176.000 -0.047 0.000 0.974 175 Q CA 0.783 56.564 55.803 -0.037 0.000 0.840 175 Q CB -0.134 28.573 28.738 -0.052 0.000 0.898 175 Q HN 0.364 nan 8.270 nan 0.000 0.430 176 L N 0.317 121.495 121.223 -0.075 0.000 2.083 176 L HA -0.194 4.146 4.340 0.000 0.000 0.209 176 L C 2.201 179.080 176.870 0.015 0.000 1.083 176 L CA 0.888 55.701 54.840 -0.045 0.000 0.752 176 L CB -0.281 41.721 42.059 -0.095 0.000 0.899 176 L HN 0.247 nan 8.230 nan 0.000 0.433 177 L N -0.706 120.577 121.223 0.101 0.000 2.291 177 L HA -0.169 4.171 4.340 0.000 0.000 0.214 177 L C 2.004 178.904 176.870 0.051 0.000 1.120 177 L CA 0.831 55.773 54.840 0.170 0.000 0.799 177 L CB -0.362 41.815 42.059 0.196 0.000 0.925 177 L HN 0.283 nan 8.230 nan 0.000 0.446 178 D N 0.671 121.074 120.400 0.004 0.000 2.120 178 D HA -0.159 4.481 4.640 0.000 0.000 0.202 178 D C 2.153 178.418 176.300 -0.057 0.000 0.972 178 D CA 1.104 55.098 54.000 -0.010 0.000 0.837 178 D CB 0.114 40.915 40.800 0.002 0.000 0.989 178 D HN 0.382 nan 8.370 nan 0.000 0.469 179 I N -1.753 118.757 120.570 -0.100 0.000 2.353 179 I HA 0.015 4.185 4.170 0.000 0.000 0.248 179 I C 0.195 176.085 176.117 -0.379 0.000 1.119 179 I CA 0.501 61.734 61.300 -0.112 0.000 1.417 179 I CB -0.507 37.473 38.000 -0.033 0.000 1.078 179 I HN -0.171 nan 8.210 nan 0.000 0.421 180 K N 2.124 122.069 120.400 -0.757 0.000 3.974 180 K HA -0.187 4.133 4.320 0.000 0.000 0.280 180 K C 0.605 176.179 176.600 -1.710 0.000 0.949 180 K CA 0.657 56.036 56.287 -1.514 0.000 0.817 180 K CB -1.329 30.695 32.500 -0.794 0.000 1.535 180 K HN 0.842 nan 8.250 nan 0.000 0.444 181 W N 0.214 120.450 121.300 -1.773 0.000 2.392 181 W HA -0.210 4.450 4.660 0.000 0.000 0.279 181 W C 1.143 176.926 176.519 -1.226 0.000 1.225 181 W CA 1.287 57.394 57.345 -2.063 0.000 1.233 181 W CB -1.098 27.436 29.460 -1.542 0.000 1.122 181 W HN 0.605 nan 8.180 nan 0.000 0.561 182 W N 2.001 122.627 121.300 -1.123 0.000 2.468 182 W HA 0.002 4.662 4.660 0.000 0.000 0.262 182 W C 1.245 177.676 176.519 -0.147 0.000 1.241 182 W CA 1.003 57.919 57.345 -0.716 0.000 1.232 182 W CB -1.803 27.181 29.460 -0.793 0.000 1.124 182 W HN -0.248 nan 8.180 nan 0.000 0.597 183 N N -0.486 118.085 118.700 -0.215 0.000 2.412 183 N HA -0.043 4.698 4.740 0.000 0.000 0.184 183 N C -0.047 175.588 175.510 0.210 0.000 1.101 183 N CA 0.262 53.345 53.050 0.055 0.000 0.881 183 N CB -0.372 38.118 38.487 0.005 0.000 0.969 183 N HN 0.031 nan 8.380 nan 0.000 0.459 184 W N 2.294 123.644 121.300 0.082 0.000 2.170 184 W HA 0.270 4.931 4.660 0.000 0.000 0.336 184 W C -1.850 174.752 176.519 0.139 0.000 1.283 184 W CA -2.482 54.916 57.345 0.088 0.000 1.224 184 W CB -0.962 28.549 29.460 0.085 0.000 1.132 184 W HN -0.089 nan 8.180 nan 0.000 0.571 185 P HA -0.114 nan 4.420 nan 0.000 0.265 185 P C 1.091 178.554 177.300 0.272 0.000 1.187 185 P CA 0.080 63.328 63.100 0.247 0.000 0.766 185 P CB 0.581 32.373 31.700 0.153 0.000 0.820 186 I N 2.711 123.440 120.570 0.265 0.000 2.567 186 I HA -0.225 3.945 4.170 0.000 0.000 0.257 186 I C 1.191 177.411 176.117 0.171 0.000 1.184 186 I CA 1.624 63.071 61.300 0.246 0.000 1.451 186 I CB -0.493 37.678 38.000 0.284 0.000 1.089 186 I HN 0.316 nan 8.210 nan 0.000 0.441 187 D N -0.441 120.043 120.400 0.140 0.000 2.347 187 D HA -0.111 4.529 4.640 0.000 0.000 0.215 187 D C 2.004 178.342 176.300 0.063 0.000 0.976 187 D CA 0.942 54.996 54.000 0.090 0.000 0.884 187 D CB -0.429 40.412 40.800 0.068 0.000 0.915 187 D HN 0.411 nan 8.370 nan 0.000 0.526 188 I N 0.039 120.661 120.570 0.085 0.000 2.628 188 I HA -0.004 4.166 4.170 0.000 0.000 0.255 188 I C 2.321 178.518 176.117 0.134 0.000 1.119 188 I CA 0.115 61.434 61.300 0.032 0.000 1.448 188 I CB 0.082 38.041 38.000 -0.069 0.000 1.133 188 I HN -0.134 nan 8.210 nan 0.000 0.438 189 I N 1.231 121.967 120.570 0.277 0.000 2.194 189 I HA -0.347 3.824 4.170 0.000 0.000 0.246 189 I C 2.282 178.451 176.117 0.086 0.000 1.093 189 I CA 1.332 62.787 61.300 0.259 0.000 1.355 189 I CB -0.573 37.566 38.000 0.231 0.000 1.046 189 I HN 0.331 nan 8.210 nan 0.000 0.413 190 N N 0.698 119.440 118.700 0.070 0.000 2.272 190 N HA -0.183 4.557 4.740 0.000 0.000 0.185 190 N C 1.522 177.035 175.510 0.006 0.000 1.014 190 N CA 1.166 54.233 53.050 0.030 0.000 0.870 190 N CB -0.056 38.458 38.487 0.044 0.000 0.975 190 N HN 0.375 nan 8.380 nan 0.000 0.433 191 E N -0.061 120.144 120.200 0.007 0.000 2.502 191 E HA 0.075 4.425 4.350 0.000 0.000 0.194 191 E C 0.299 176.884 176.600 -0.025 0.000 1.062 191 E CA 0.277 56.667 56.400 -0.016 0.000 0.867 191 E CB 0.095 29.775 29.700 -0.032 0.000 0.888 191 E HN 0.364 nan 8.360 nan 0.000 0.510 192 N N -0.189 118.501 118.700 -0.016 0.000 2.143 192 N HA 0.179 4.919 4.740 0.000 0.000 0.229 192 N C 1.377 176.821 175.510 -0.111 0.000 1.294 192 N CA -0.020 53.015 53.050 -0.025 0.000 0.883 192 N CB 0.845 39.385 38.487 0.089 0.000 1.148 192 N HN 0.102 nan 8.380 nan 0.000 0.511 193 I N 0.975 121.467 120.570 -0.130 0.000 2.286 193 I HA -0.229 3.941 4.170 0.000 0.000 0.248 193 I C 1.637 177.638 176.117 -0.194 0.000 1.115 193 I CA 1.249 62.423 61.300 -0.209 0.000 1.392 193 I CB 0.089 37.997 38.000 -0.153 0.000 1.065 193 I HN -0.065 nan 8.210 nan 0.000 0.418 194 D N 1.034 121.358 120.400 -0.127 0.000 2.144 194 D HA -0.159 4.481 4.640 0.000 0.000 0.199 194 D C 2.155 178.381 176.300 -0.124 0.000 0.984 194 D CA 1.254 55.189 54.000 -0.108 0.000 0.834 194 D CB -0.065 40.691 40.800 -0.073 0.000 0.955 194 D HN 0.347 nan 8.370 nan 0.000 0.465 195 K N 0.015 120.338 120.400 -0.129 0.000 2.228 195 K HA 0.063 4.383 4.320 0.000 0.000 0.202 195 K C 2.220 178.696 176.600 -0.206 0.000 1.051 195 K CA 0.279 56.487 56.287 -0.131 0.000 0.960 195 K CB 0.245 32.692 32.500 -0.088 0.000 0.743 195 K HN 0.145 nan 8.250 nan 0.000 0.458 196 I N 1.143 121.517 120.570 -0.326 0.000 2.315 196 I HA -0.254 3.917 4.170 0.000 0.000 0.248 196 I C 1.976 177.871 176.117 -0.371 0.000 1.117 196 I CA 1.182 62.147 61.300 -0.559 0.000 1.404 196 I CB -0.086 37.295 38.000 -1.033 0.000 1.071 196 I HN 0.105 nan 8.210 nan 0.000 0.419 197 L N 0.544 121.610 121.223 -0.262 0.000 2.291 197 L HA -0.140 4.200 4.340 0.000 0.000 0.214 197 L C 1.416 178.236 176.870 -0.083 0.000 1.120 197 L CA 0.897 55.649 54.840 -0.146 0.000 0.799 197 L CB -0.370 41.618 42.059 -0.118 0.000 0.925 197 L HN 0.420 nan 8.230 nan 0.000 0.446 198 D N -3.606 116.732 120.400 -0.104 0.000 2.469 198 D HA -0.009 4.631 4.640 0.000 0.000 0.215 198 D C 0.544 176.774 176.300 -0.117 0.000 1.154 198 D CA -0.217 53.737 54.000 -0.076 0.000 0.832 198 D CB 0.003 40.767 40.800 -0.060 0.000 1.008 198 D HN -0.048 nan 8.370 nan 0.000 0.506 199 N N -0.566 118.035 118.700 -0.164 0.000 2.936 199 N HA -0.211 4.529 4.740 0.000 0.000 0.236 199 N C 0.785 176.190 175.510 -0.175 0.000 0.930 199 N CA 1.261 54.174 53.050 -0.227 0.000 0.966 199 N CB -1.820 36.437 38.487 -0.384 0.000 1.090 199 N HN 0.388 nan 8.380 nan 0.000 0.592 200 S N -0.716 114.907 115.700 -0.129 0.000 2.607 200 S HA 0.129 4.599 4.470 0.000 0.000 0.224 200 S C 1.673 176.228 174.600 -0.076 0.000 0.969 200 S CA 0.375 58.519 58.200 -0.093 0.000 0.927 200 S CB -0.070 63.087 63.200 -0.072 0.000 0.772 200 S HN 0.496 nan 8.310 nan 0.000 0.533 201 I N 2.136 122.653 120.570 -0.089 0.000 2.700 201 I HA -0.107 4.063 4.170 0.000 0.000 0.261 201 I C 2.051 178.164 176.117 -0.005 0.000 1.219 201 I CA 1.069 62.346 61.300 -0.038 0.000 1.463 201 I CB -0.115 37.841 38.000 -0.073 0.000 1.092 201 I HN 0.515 nan 8.210 nan 0.000 0.452 202 I N -0.767 119.775 120.570 -0.047 0.000 2.830 202 I HA -0.007 4.163 4.170 0.000 0.000 0.263 202 I C 1.779 177.883 176.117 -0.022 0.000 1.230 202 I CA 0.152 61.431 61.300 -0.034 0.000 1.480 202 I CB -1.037 36.919 38.000 -0.074 0.000 1.095 202 I HN 0.029 nan 8.210 nan 0.000 0.455 203 R N 0.000 120.483 120.500 -0.029 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 203 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535