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 1uul_1_J DATA FIRST_RESID 4 DATA SEQUENCE GEAEDLHPAP DFNETALMPN GTFKKVALTS YKGKWLVLFF YPMDFTFVCP DATA SEQUENCE TEICQFSDRV KEFSDIGCEV LACSMDSEYS HLAWTSIERK RGGLGQMNIP DATA SEQUENCE ILADKTKCIM KSYGVLKEED GVAYRGLFII DPKQNLRQIT VNDLPVGRDV DATA SEQUENCE DEALRLVKAF QFVEKHGEVC PANWKPGDKT MKPDPEKSKE YFGA 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.851 174.900 -0.082 0.000 0.946 4 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 5 E N -0.225 119.912 120.200 -0.104 0.000 2.442 5 E HA 0.032 4.382 4.350 -0.000 0.000 0.210 5 E C 1.104 177.598 176.600 -0.176 0.000 1.239 5 E CA 0.640 56.968 56.400 -0.120 0.000 0.976 5 E CB -0.084 29.554 29.700 -0.103 0.000 0.947 5 E HN 0.587 nan 8.360 nan 0.000 0.590 6 A N 1.807 124.511 122.820 -0.193 0.000 2.294 6 A HA 0.232 4.552 4.320 -0.000 0.000 0.316 6 A C -0.152 177.377 177.584 -0.092 0.000 1.359 6 A CA -0.417 51.497 52.037 -0.205 0.000 0.956 6 A CB 0.442 19.274 19.000 -0.279 0.000 1.155 6 A HN 0.076 nan 8.150 nan 0.000 0.544 7 E N 1.808 121.930 120.200 -0.130 0.000 2.207 7 E HA 0.246 4.596 4.350 -0.000 0.000 0.270 7 E C -1.185 175.345 176.600 -0.115 0.000 0.927 7 E CA -1.009 55.274 56.400 -0.195 0.000 0.799 7 E CB 1.564 30.952 29.700 -0.521 0.000 1.172 7 E HN 0.599 nan 8.360 nan 0.000 0.404 8 D N 2.132 122.499 120.400 -0.056 0.000 2.455 8 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 8 D C 0.668 177.007 176.300 0.065 0.000 1.138 8 D CA 0.248 54.268 54.000 0.033 0.000 0.877 8 D CB 0.624 41.460 40.800 0.059 0.000 1.187 8 D HN 0.306 nan 8.370 nan 0.000 0.451 9 L N 1.507 122.802 121.223 0.120 0.000 4.560 9 L HA -0.272 4.068 4.340 -0.000 0.000 0.415 9 L C -0.037 177.010 176.870 0.294 0.000 1.123 9 L CA 1.290 56.234 54.840 0.173 0.000 0.991 9 L CB -2.606 39.559 42.059 0.176 0.000 2.127 9 L HN 0.686 nan 8.230 nan 0.000 0.765 10 H N -1.014 118.056 119.070 -0.000 0.000 2.710 10 H HA 0.424 4.980 4.556 -0.000 0.000 0.361 10 H C -2.018 173.294 175.328 -0.027 0.000 1.175 10 H CA -2.264 53.775 56.048 -0.016 0.000 1.206 10 H CB 1.703 31.453 29.762 -0.020 0.000 1.750 10 H HN -0.166 nan 8.280 nan 0.000 0.553 11 P HA -0.055 nan 4.420 nan 0.000 0.262 11 P C -0.666 176.642 177.300 0.013 0.000 1.182 11 P CA 0.164 63.273 63.100 0.014 0.000 0.761 11 P CB 0.187 31.878 31.700 -0.014 0.000 0.795 12 A N 6.346 129.173 122.820 0.011 0.000 2.483 12 A HA 0.321 4.641 4.320 -0.000 0.000 0.238 12 A C -1.988 175.572 177.584 -0.041 0.000 1.070 12 A CA -1.057 50.983 52.037 0.005 0.000 0.770 12 A CB -1.205 17.871 19.000 0.127 0.000 1.008 12 A HN 0.403 nan 8.150 nan 0.000 0.497 13 P HA 0.102 nan 4.420 nan 0.000 0.263 13 P C -0.653 176.690 177.300 0.071 0.000 1.195 13 P CA 0.116 63.122 63.100 -0.156 0.000 0.762 13 P CB 0.416 31.851 31.700 -0.443 0.000 0.799 14 D N 3.247 123.668 120.400 0.035 0.000 2.389 14 D HA 0.272 4.912 4.640 -0.000 0.000 0.247 14 D C -0.735 175.639 176.300 0.124 0.000 1.128 14 D CA 0.079 54.080 54.000 0.000 0.000 0.884 14 D CB 0.043 40.814 40.800 -0.048 0.000 1.194 14 D HN 0.198 nan 8.370 nan 0.000 0.441 15 F N 1.042 121.037 119.950 0.075 0.000 2.620 15 F HA 0.639 5.166 4.527 -0.000 0.000 0.320 15 F C -0.876 174.952 175.800 0.047 0.000 1.069 15 F CA -1.343 56.697 58.000 0.066 0.000 0.953 15 F CB 1.379 40.430 39.000 0.085 0.000 1.322 15 F HN 0.215 nan 8.300 nan 0.000 0.479 16 N N 1.121 120.006 118.700 0.308 0.000 2.976 16 N HA 0.217 4.957 4.740 -0.000 0.000 0.220 16 N C -1.872 173.738 175.510 0.167 0.000 1.428 16 N CA -0.044 53.116 53.050 0.184 0.000 0.748 16 N CB 0.592 39.116 38.487 0.061 0.000 1.484 16 N HN 0.698 nan 8.380 nan 0.000 0.578 17 E N -0.016 120.302 120.200 0.198 0.000 2.378 17 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 17 E C -0.492 176.144 176.600 0.059 0.000 0.932 17 E CA -0.534 55.921 56.400 0.092 0.000 0.795 17 E CB 1.449 31.178 29.700 0.049 0.000 1.296 17 E HN 0.339 nan 8.360 nan 0.000 0.438 18 T N 0.783 115.339 114.554 0.003 0.000 2.930 18 T HA 0.512 4.862 4.350 -0.000 0.000 0.306 18 T C -0.286 174.398 174.700 -0.027 0.000 1.045 18 T CA 0.018 62.101 62.100 -0.028 0.000 1.134 18 T CB 0.458 69.256 68.868 -0.118 0.000 0.961 18 T HN 0.439 nan 8.240 nan 0.000 0.545 19 A N 2.522 125.352 122.820 0.016 0.000 2.515 19 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 19 A C -1.147 176.516 177.584 0.130 0.000 1.094 19 A CA -0.825 51.241 52.037 0.048 0.000 0.718 19 A CB 1.254 20.286 19.000 0.053 0.000 1.307 19 A HN 0.702 nan 8.150 nan 0.000 0.408 20 L N 2.939 124.260 121.223 0.164 0.000 2.283 20 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 20 L C -0.127 176.821 176.870 0.129 0.000 1.073 20 L CA -0.160 54.833 54.840 0.254 0.000 0.822 20 L CB 0.157 42.377 42.059 0.268 0.000 1.186 20 L HN 0.660 nan 8.230 nan 0.000 0.436 21 M N 6.287 125.955 119.600 0.113 0.000 2.227 21 M HA 0.321 4.801 4.480 -0.000 0.000 0.316 21 M C -1.246 175.072 176.300 0.030 0.000 1.144 21 M CA -2.194 53.139 55.300 0.056 0.000 1.121 21 M CB -0.136 32.490 32.600 0.044 0.000 1.440 21 M HN 0.295 nan 8.290 nan 0.000 0.473 22 P HA -0.183 nan 4.420 nan 0.000 0.216 22 P C 0.736 178.035 177.300 -0.002 0.000 1.154 22 P CA 1.640 64.744 63.100 0.006 0.000 0.865 22 P CB -0.153 31.553 31.700 0.011 0.000 0.789 23 N N -1.374 117.323 118.700 -0.005 0.000 2.571 23 N HA 0.023 4.763 4.740 -0.000 0.000 0.189 23 N C 1.193 176.682 175.510 -0.035 0.000 1.154 23 N CA 1.218 54.258 53.050 -0.017 0.000 0.907 23 N CB -1.074 37.403 38.487 -0.018 0.000 0.977 23 N HN 0.230 nan 8.380 nan 0.000 0.449 24 G N -1.461 107.317 108.800 -0.037 0.000 2.159 24 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.227 24 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.227 24 G C 0.159 174.944 174.900 -0.191 0.000 0.986 24 G CA 0.410 45.465 45.100 -0.075 0.000 0.651 24 G HN 0.749 nan 8.290 nan 0.000 0.523 25 T N -1.199 113.263 114.554 -0.154 0.000 2.884 25 T HA 0.762 5.111 4.350 -0.000 0.000 0.277 25 T C -0.347 174.285 174.700 -0.113 0.000 0.976 25 T CA -0.732 61.221 62.100 -0.247 0.000 0.956 25 T CB 1.665 70.467 68.868 -0.110 0.000 1.113 25 T HN 0.276 nan 8.240 nan 0.000 0.554 26 F N 0.987 120.915 119.950 -0.036 0.000 2.426 26 F HA 0.707 5.234 4.527 -0.000 0.000 0.348 26 F C 0.389 176.175 175.800 -0.022 0.000 1.124 26 F CA -1.432 56.540 58.000 -0.047 0.000 1.008 26 F CB 1.491 40.439 39.000 -0.086 0.000 1.139 26 F HN 0.690 nan 8.300 nan 0.000 0.452 27 K N 2.697 123.209 120.400 0.186 0.000 2.532 27 K HA 0.425 4.745 4.320 -0.000 0.000 0.265 27 K C -1.172 175.477 176.600 0.081 0.000 0.948 27 K CA -0.893 55.456 56.287 0.104 0.000 0.842 27 K CB 2.003 34.544 32.500 0.069 0.000 1.392 27 K HN 0.390 nan 8.250 nan 0.000 0.436 28 K N 1.946 122.382 120.400 0.061 0.000 2.322 28 K HA 0.242 4.562 4.320 -0.000 0.000 0.283 28 K C -0.593 176.049 176.600 0.070 0.000 1.042 28 K CA -0.470 55.853 56.287 0.060 0.000 0.958 28 K CB 1.450 33.977 32.500 0.046 0.000 0.984 28 K HN 0.333 nan 8.250 nan 0.000 0.473 29 V N 1.954 121.937 119.914 0.115 0.000 2.495 29 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 29 V C -0.293 175.927 176.094 0.210 0.000 1.031 29 V CA -0.930 61.463 62.300 0.154 0.000 0.871 29 V CB 1.626 33.587 31.823 0.230 0.000 0.988 29 V HN 0.872 nan 8.190 nan 0.000 0.432 30 A N 3.340 126.205 122.820 0.076 0.000 2.342 30 A HA 0.697 5.017 4.320 -0.000 0.000 0.323 30 A C 0.474 177.912 177.584 -0.243 0.000 1.125 30 A CA -0.533 51.450 52.037 -0.089 0.000 0.785 30 A CB 1.361 20.309 19.000 -0.086 0.000 1.221 30 A HN 0.843 nan 8.150 nan 0.000 0.463 31 L N 2.831 123.566 121.223 -0.813 0.000 2.051 31 L HA -0.198 4.141 4.340 -0.000 0.000 0.214 31 L C 2.587 179.365 176.870 -0.153 0.000 1.076 31 L CA 3.335 57.772 54.840 -0.672 0.000 0.758 31 L CB -0.749 40.765 42.059 -0.909 0.000 0.890 31 L HN 0.900 nan 8.230 nan 0.000 0.433 32 T N -4.485 109.965 114.554 -0.174 0.000 2.897 32 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 32 T C 1.886 176.535 174.700 -0.086 0.000 1.084 32 T CA 1.287 63.328 62.100 -0.098 0.000 1.123 32 T CB -0.795 68.015 68.868 -0.096 0.000 0.865 32 T HN 0.375 nan 8.240 nan 0.000 0.496 33 S N 0.921 116.539 115.700 -0.137 0.000 2.442 33 S HA -0.030 4.440 4.470 -0.000 0.000 0.236 33 S C 1.042 175.457 174.600 -0.308 0.000 1.007 33 S CA 0.767 58.816 58.200 -0.250 0.000 0.965 33 S CB -0.509 62.450 63.200 -0.402 0.000 0.773 33 S HN 0.747 nan 8.310 nan 0.000 0.504 34 Y N 1.063 121.327 120.300 -0.059 0.000 2.466 34 Y HA 0.293 4.843 4.550 -0.000 0.000 0.272 34 Y C 0.825 176.697 175.900 -0.047 0.000 1.169 34 Y CA -0.449 57.634 58.100 -0.030 0.000 1.285 34 Y CB -0.106 38.348 38.460 -0.010 0.000 1.078 34 Y HN 0.014 nan 8.280 nan 0.000 0.523 35 K N 0.729 121.152 120.400 0.038 0.000 2.491 35 K HA 0.162 4.482 4.320 -0.000 0.000 0.279 35 K C 1.199 177.793 176.600 -0.010 0.000 1.026 35 K CA 1.410 57.692 56.287 -0.009 0.000 1.070 35 K CB -0.238 32.241 32.500 -0.035 0.000 0.887 35 K HN 0.515 nan 8.250 nan 0.000 0.481 36 G N 3.037 111.819 108.800 -0.031 0.000 2.232 36 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 36 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 36 G C -0.255 174.651 174.900 0.011 0.000 0.996 36 G CA -0.133 44.956 45.100 -0.019 0.000 0.626 36 G HN 0.522 nan 8.290 nan 0.000 0.509 37 K N -0.574 119.854 120.400 0.046 0.000 2.238 37 K HA 0.597 4.917 4.320 -0.000 0.000 0.239 37 K C -0.661 175.990 176.600 0.085 0.000 0.987 37 K CA -0.948 55.421 56.287 0.135 0.000 0.857 37 K CB 1.063 33.693 32.500 0.218 0.000 1.154 37 K HN 0.142 nan 8.250 nan 0.000 0.439 38 W N 1.399 122.771 121.300 0.121 0.000 2.313 38 W HA 0.377 5.036 4.660 -0.000 0.000 0.328 38 W C -0.059 176.514 176.519 0.090 0.000 1.197 38 W CA -0.368 57.038 57.345 0.101 0.000 1.235 38 W CB 0.512 30.047 29.460 0.124 0.000 1.158 38 W HN 0.229 nan 8.180 nan 0.000 0.578 39 L N 3.493 124.860 121.223 0.239 0.000 2.408 39 L HA 0.712 5.052 4.340 -0.000 0.000 0.268 39 L C -1.507 175.400 176.870 0.062 0.000 0.986 39 L CA -0.945 53.925 54.840 0.050 0.000 0.820 39 L CB 1.914 43.862 42.059 -0.184 0.000 1.303 39 L HN 0.141 nan 8.230 nan 0.000 0.411 40 V N 5.809 125.710 119.914 -0.021 0.000 2.334 40 V HA 0.418 4.538 4.120 -0.000 0.000 0.281 40 V C -0.500 175.505 176.094 -0.148 0.000 1.016 40 V CA -0.495 61.779 62.300 -0.044 0.000 0.832 40 V CB 1.306 33.055 31.823 -0.124 0.000 0.999 40 V HN 0.688 nan 8.190 nan 0.000 0.439 41 L N 8.101 129.259 121.223 -0.108 0.000 2.275 41 L HA 0.722 5.062 4.340 -0.000 0.000 0.288 41 L C -0.731 176.033 176.870 -0.176 0.000 1.046 41 L CA -0.119 54.553 54.840 -0.280 0.000 0.805 41 L CB 0.845 42.694 42.059 -0.351 0.000 1.193 41 L HN 0.551 nan 8.230 nan 0.000 0.426 42 F N 3.634 123.278 119.950 -0.509 0.000 2.556 42 F HA 0.736 5.263 4.527 -0.000 0.000 0.314 42 F C -1.550 174.013 175.800 -0.394 0.000 1.106 42 F CA -1.274 56.520 58.000 -0.344 0.000 0.911 42 F CB 0.832 39.619 39.000 -0.355 0.000 1.190 42 F HN 0.285 nan 8.300 nan 0.000 0.448 43 F N 3.439 123.412 119.950 0.039 0.000 2.432 43 F HA 0.649 5.176 4.527 -0.000 0.000 0.329 43 F C -0.453 175.454 175.800 0.179 0.000 1.076 43 F CA -0.853 57.124 58.000 -0.038 0.000 1.018 43 F CB 1.626 40.630 39.000 0.005 0.000 1.201 43 F HN 0.645 nan 8.300 nan 0.000 0.489 44 Y N 0.289 120.701 120.300 0.188 0.000 2.562 44 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 44 Y C -2.719 173.256 175.900 0.125 0.000 1.045 44 Y CA -2.785 55.427 58.100 0.187 0.000 1.028 44 Y CB 0.980 39.558 38.460 0.196 0.000 1.297 44 Y HN 0.204 nan 8.280 nan 0.000 0.463 45 P HA 0.031 nan 4.420 nan 0.000 0.214 45 P C -0.472 176.805 177.300 -0.038 0.000 1.162 45 P CA 1.575 64.691 63.100 0.026 0.000 0.874 45 P CB 0.577 32.320 31.700 0.072 0.000 0.784 46 M N -1.319 118.325 119.600 0.073 0.000 2.365 46 M HA 0.234 4.714 4.480 -0.000 0.000 0.287 46 M C -1.238 175.010 176.300 -0.087 0.000 1.154 46 M CA -0.799 54.484 55.300 -0.027 0.000 0.941 46 M CB 2.655 35.213 32.600 -0.070 0.000 1.704 46 M HN -0.316 nan 8.290 nan 0.000 0.479 47 D N 1.331 121.567 120.400 -0.273 0.000 2.378 47 D HA 0.255 4.895 4.640 -0.000 0.000 0.238 47 D C 0.138 175.685 176.300 -1.255 0.000 1.180 47 D CA 0.806 54.127 54.000 -1.132 0.000 0.895 47 D CB 0.301 40.535 40.800 -0.944 0.000 1.192 47 D HN 0.555 nan 8.370 nan 0.000 0.438 48 F N -2.283 116.419 119.950 -2.080 0.000 2.988 48 F HA -0.294 4.233 4.527 -0.000 0.000 0.287 48 F C 1.414 176.870 175.800 -0.573 0.000 0.781 48 F CA 0.894 58.315 58.000 -0.966 0.000 1.221 48 F CB -2.592 36.042 39.000 -0.611 0.000 1.392 48 F HN 0.350 nan 8.300 nan 0.000 0.425 49 T N -3.308 110.949 114.554 -0.495 0.000 3.123 49 T HA 0.705 5.055 4.350 -0.000 0.000 0.266 49 T C 0.927 175.091 174.700 -0.894 0.000 1.170 49 T CA 0.548 62.029 62.100 -1.032 0.000 0.978 49 T CB 0.437 68.866 68.868 -0.732 0.000 2.402 49 T HN -0.083 nan 8.240 nan 0.000 0.525 50 F N -0.921 119.138 119.950 0.182 0.000 2.423 50 F HA 0.398 4.924 4.527 -0.000 0.000 0.269 50 F C 2.524 178.408 175.800 0.139 0.000 0.880 50 F CA -0.444 57.649 58.000 0.155 0.000 1.134 50 F CB -0.849 38.221 39.000 0.115 0.000 1.143 50 F HN 0.187 nan 8.300 nan 0.000 0.802 51 V N 0.210 120.310 119.914 0.310 0.000 2.427 51 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 51 V C 2.287 178.480 176.094 0.164 0.000 1.051 51 V CA 1.802 64.226 62.300 0.207 0.000 1.048 51 V CB -1.025 30.915 31.823 0.194 0.000 0.666 51 V HN 0.568 nan 8.190 nan 0.000 0.456 52 C N 0.282 119.689 119.300 0.178 0.000 2.401 52 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 52 C C 0.645 175.661 174.990 0.043 0.000 1.233 52 C CA 1.394 60.501 59.018 0.148 0.000 1.753 52 C CB -2.280 25.594 27.740 0.223 0.000 2.029 52 C HN 0.511 nan 8.230 nan 0.000 0.478 53 P HA -0.089 nan 4.420 nan 0.000 0.216 53 P C 1.732 178.976 177.300 -0.094 0.000 1.153 53 P CA 2.809 65.832 63.100 -0.129 0.000 0.844 53 P CB -0.528 31.140 31.700 -0.053 0.000 0.787 54 T N -2.045 112.504 114.554 -0.008 0.000 2.788 54 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 54 T C 1.720 176.394 174.700 -0.044 0.000 1.044 54 T CA 1.319 63.407 62.100 -0.020 0.000 1.139 54 T CB -0.899 67.978 68.868 0.015 0.000 0.867 54 T HN 0.188 nan 8.240 nan 0.000 0.454 55 E N 0.743 120.935 120.200 -0.013 0.000 2.028 55 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 55 E C 2.311 178.913 176.600 0.002 0.000 0.984 55 E CA 1.219 57.609 56.400 -0.017 0.000 0.800 55 E CB -0.247 29.494 29.700 0.068 0.000 0.758 55 E HN 0.527 nan 8.360 nan 0.000 0.448 56 I N 0.930 121.511 120.570 0.019 0.000 2.226 56 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 56 I C 2.481 178.597 176.117 -0.001 0.000 1.100 56 I CA 0.679 62.025 61.300 0.076 0.000 1.374 56 I CB -0.251 37.645 38.000 -0.173 0.000 1.057 56 I HN 0.250 nan 8.210 nan 0.000 0.413 57 C N -0.044 119.195 119.300 -0.101 0.000 2.432 57 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 57 C C 2.880 177.827 174.990 -0.073 0.000 1.249 57 C CA 0.892 59.848 59.018 -0.105 0.000 1.725 57 C CB -0.846 26.814 27.740 -0.133 0.000 2.028 57 C HN 0.493 nan 8.230 nan 0.000 0.477 58 Q N -0.088 119.650 119.800 -0.105 0.000 2.096 58 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 58 Q C 1.796 177.691 176.000 -0.175 0.000 0.982 58 Q CA 1.890 57.598 55.803 -0.158 0.000 0.850 58 Q CB -0.450 28.156 28.738 -0.219 0.000 0.901 58 Q HN 0.662 nan 8.270 nan 0.000 0.422 59 F N -0.719 119.142 119.950 -0.147 0.000 2.171 59 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 59 F C 2.700 178.456 175.800 -0.074 0.000 1.090 59 F CA 1.452 59.349 58.000 -0.172 0.000 1.293 59 F CB -0.766 38.025 39.000 -0.349 0.000 1.013 59 F HN 0.091 nan 8.300 nan 0.000 0.486 60 S N -0.410 115.359 115.700 0.114 0.000 2.371 60 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 60 S C 1.861 176.486 174.600 0.042 0.000 1.029 60 S CA 1.499 59.736 58.200 0.063 0.000 0.978 60 S CB -0.368 62.837 63.200 0.008 0.000 0.833 60 S HN 0.259 nan 8.310 nan 0.000 0.466 61 D N 1.083 121.490 120.400 0.011 0.000 2.144 61 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 61 D C 1.583 177.905 176.300 0.036 0.000 0.984 61 D CA 1.009 55.012 54.000 0.006 0.000 0.834 61 D CB -0.164 40.622 40.800 -0.023 0.000 0.955 61 D HN 0.458 nan 8.370 nan 0.000 0.465 62 R N 0.157 120.696 120.500 0.065 0.000 2.515 62 R HA 0.147 4.487 4.340 -0.000 0.000 0.294 62 R C 1.807 178.260 176.300 0.255 0.000 1.021 62 R CA -0.150 56.024 56.100 0.124 0.000 1.081 62 R CB 0.434 30.799 30.300 0.109 0.000 1.263 62 R HN -0.002 nan 8.270 nan 0.000 0.557 63 V N 0.814 120.850 119.914 0.204 0.000 2.233 63 V HA -0.389 3.731 4.120 -0.000 0.000 0.252 63 V C 2.077 178.331 176.094 0.267 0.000 1.063 63 V CA 1.939 64.377 62.300 0.230 0.000 1.032 63 V CB -0.497 31.409 31.823 0.137 0.000 0.645 63 V HN 0.205 nan 8.190 nan 0.000 0.446 64 K N 0.145 120.645 120.400 0.166 0.000 2.113 64 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 64 K C 2.121 178.792 176.600 0.120 0.000 1.047 64 K CA 1.792 58.156 56.287 0.127 0.000 0.928 64 K CB -0.393 32.152 32.500 0.076 0.000 0.716 64 K HN 0.677 nan 8.250 nan 0.000 0.446 65 E N -1.070 119.193 120.200 0.105 0.000 2.160 65 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 65 E C 1.723 178.272 176.600 -0.085 0.000 0.991 65 E CA 1.184 57.567 56.400 -0.028 0.000 0.810 65 E CB -0.142 29.482 29.700 -0.126 0.000 0.742 65 E HN 0.320 nan 8.360 nan 0.000 0.466 66 F N 0.058 120.050 119.950 0.071 0.000 2.262 66 F HA -0.048 4.479 4.527 -0.000 0.000 0.292 66 F C 2.789 178.647 175.800 0.096 0.000 1.081 66 F CA 0.659 58.715 58.000 0.092 0.000 1.355 66 F CB -0.230 38.848 39.000 0.131 0.000 1.069 66 F HN -0.098 nan 8.300 nan 0.000 0.506 67 S N -0.109 115.766 115.700 0.292 0.000 2.399 67 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 67 S C 1.696 176.381 174.600 0.143 0.000 1.022 67 S CA 1.612 59.934 58.200 0.203 0.000 0.983 67 S CB -0.423 62.877 63.200 0.167 0.000 0.803 67 S HN 0.244 nan 8.310 nan 0.000 0.480 68 D N 1.325 121.789 120.400 0.107 0.000 2.264 68 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 68 D C 1.412 177.756 176.300 0.074 0.000 0.966 68 D CA 1.003 55.047 54.000 0.073 0.000 0.864 68 D CB -0.211 40.615 40.800 0.043 0.000 0.933 68 D HN 0.739 nan 8.370 nan 0.000 0.499 69 I N -4.064 116.555 120.570 0.082 0.000 3.816 69 I HA 0.421 4.591 4.170 -0.000 0.000 0.334 69 I C 0.780 176.974 176.117 0.128 0.000 1.551 69 I CA -0.084 61.261 61.300 0.076 0.000 1.153 69 I CB 0.197 38.211 38.000 0.023 0.000 1.197 69 I HN -0.055 nan 8.210 nan 0.000 0.439 70 G N 1.301 110.203 108.800 0.169 0.000 2.160 70 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 70 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 70 G C -0.085 175.007 174.900 0.321 0.000 1.022 70 G CA 0.070 45.310 45.100 0.232 0.000 0.741 70 G HN 0.602 nan 8.290 nan 0.000 0.508 71 C N 0.923 120.407 119.300 0.306 0.000 2.369 71 C HA 0.765 5.225 4.460 -0.000 0.000 0.322 71 C C 0.124 175.302 174.990 0.314 0.000 1.258 71 C CA -0.973 58.267 59.018 0.370 0.000 1.487 71 C CB 1.095 29.089 27.740 0.423 0.000 2.165 71 C HN 0.443 nan 8.230 nan 0.000 0.483 72 E N 2.491 122.850 120.200 0.265 0.000 2.250 72 E HA 0.550 4.900 4.350 -0.000 0.000 0.265 72 E C -0.446 176.185 176.600 0.052 0.000 1.033 72 E CA -0.317 56.206 56.400 0.206 0.000 0.888 72 E CB 1.900 31.810 29.700 0.350 0.000 1.151 72 E HN 0.710 nan 8.360 nan 0.000 0.412 73 V N 0.292 120.197 119.914 -0.015 0.000 2.789 73 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 73 V C -1.564 174.456 176.094 -0.124 0.000 1.073 73 V CA -0.865 61.339 62.300 -0.160 0.000 0.921 73 V CB 1.864 33.496 31.823 -0.318 0.000 1.009 73 V HN 0.440 nan 8.190 nan 0.000 0.426 74 L N 5.325 126.415 121.223 -0.222 0.000 2.470 74 L HA 0.978 5.318 4.340 -0.000 0.000 0.268 74 L C -0.024 176.502 176.870 -0.574 0.000 0.964 74 L CA 0.162 54.827 54.840 -0.292 0.000 0.839 74 L CB 1.521 43.394 42.059 -0.309 0.000 1.276 74 L HN 1.228 nan 8.230 nan 0.000 0.403 75 A N 3.552 125.976 122.820 -0.659 0.000 2.269 75 A HA 0.876 5.196 4.320 -0.000 0.000 0.319 75 A C -0.727 176.405 177.584 -0.752 0.000 1.110 75 A CA -0.175 51.197 52.037 -1.110 0.000 0.847 75 A CB 1.242 19.727 19.000 -0.859 0.000 1.161 75 A HN 1.125 nan 8.150 nan 0.000 0.497 76 C N 0.550 119.406 119.300 -0.739 0.000 3.241 76 C HA 0.818 5.278 4.460 -0.000 0.000 0.348 76 C C -0.447 174.235 174.990 -0.513 0.000 1.180 76 C CA 0.458 59.127 59.018 -0.581 0.000 1.273 76 C CB 0.648 27.904 27.740 -0.807 0.000 1.620 76 C HN 2.062 nan 8.230 nan 0.000 0.510 77 S N 5.756 121.238 115.700 -0.364 0.000 2.643 77 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 77 S C 0.473 174.963 174.600 -0.183 0.000 1.166 77 S CA -0.196 57.754 58.200 -0.418 0.000 0.815 77 S CB 1.126 63.746 63.200 -0.967 0.000 1.139 77 S HN 1.146 nan 8.310 nan 0.000 0.472 78 M N 1.378 120.867 119.600 -0.185 0.000 2.213 78 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 78 M C -0.128 176.085 176.300 -0.146 0.000 1.062 78 M CA 1.528 56.747 55.300 -0.136 0.000 1.105 78 M CB -0.892 31.629 32.600 -0.132 0.000 1.385 78 M HN 0.695 nan 8.290 nan 0.000 0.417 79 D N 1.360 121.655 120.400 -0.176 0.000 2.360 79 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 79 D C 0.329 176.394 176.300 -0.391 0.000 1.184 79 D CA 0.252 54.107 54.000 -0.242 0.000 0.930 79 D CB 0.710 41.375 40.800 -0.224 0.000 1.161 79 D HN 0.312 nan 8.370 nan 0.000 0.447 80 S N -0.269 115.249 115.700 -0.304 0.000 2.600 80 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 80 S C 1.130 175.429 174.600 -0.502 0.000 1.325 80 S CA -0.531 57.496 58.200 -0.289 0.000 1.002 80 S CB 0.980 64.144 63.200 -0.061 0.000 0.921 80 S HN 0.453 nan 8.310 nan 0.000 0.554 81 E N 0.597 120.507 120.200 -0.484 0.000 2.085 81 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 81 E C 1.430 177.819 176.600 -0.350 0.000 0.994 81 E CA 1.722 57.771 56.400 -0.586 0.000 0.801 81 E CB -0.693 28.212 29.700 -1.324 0.000 0.743 81 E HN 0.826 nan 8.360 nan 0.000 0.453 82 Y N 1.343 121.571 120.300 -0.120 0.000 2.181 82 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 82 Y C 2.926 178.913 175.900 0.145 0.000 1.146 82 Y CA 1.230 59.405 58.100 0.125 0.000 1.164 82 Y CB -0.452 38.061 38.460 0.089 0.000 0.982 82 Y HN 0.004 nan 8.280 nan 0.000 0.515 83 S N -0.874 114.945 115.700 0.199 0.000 2.359 83 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 83 S C 1.861 176.606 174.600 0.242 0.000 1.035 83 S CA 1.535 59.864 58.200 0.214 0.000 1.018 83 S CB -0.355 62.877 63.200 0.053 0.000 0.876 83 S HN 0.474 nan 8.310 nan 0.000 0.448 84 H N 0.813 119.966 119.070 0.137 0.000 2.265 84 H HA -0.082 4.474 4.556 -0.000 0.000 0.295 84 H C 2.109 177.567 175.328 0.217 0.000 1.084 84 H CA 1.657 57.806 56.048 0.168 0.000 1.261 84 H CB -1.177 28.655 29.762 0.117 0.000 1.360 84 H HN 0.304 nan 8.280 nan 0.000 0.487 85 L N 0.832 122.274 121.223 0.365 0.000 1.990 85 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 85 L C 2.509 179.555 176.870 0.293 0.000 1.072 85 L CA 2.171 57.189 54.840 0.297 0.000 0.755 85 L CB -1.235 41.011 42.059 0.312 0.000 0.889 85 L HN 0.261 nan 8.230 nan 0.000 0.432 86 A N -1.399 121.634 122.820 0.355 0.000 1.892 86 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 86 A C 2.173 180.041 177.584 0.473 0.000 1.188 86 A CA 2.007 54.279 52.037 0.392 0.000 0.631 86 A CB -1.558 17.712 19.000 0.450 0.000 0.822 86 A HN 0.736 nan 8.150 nan 0.000 0.447 87 W N 0.692 122.103 121.300 0.186 0.000 2.342 87 W HA -0.112 4.548 4.660 -0.000 0.000 0.297 87 W C 2.515 179.053 176.519 0.031 0.000 1.213 87 W CA 1.776 59.116 57.345 -0.009 0.000 1.251 87 W CB -1.132 28.066 29.460 -0.436 0.000 1.136 87 W HN 0.302 nan 8.180 nan 0.000 0.526 88 T N -0.712 113.954 114.554 0.186 0.000 2.929 88 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 88 T C 1.946 176.677 174.700 0.051 0.000 1.085 88 T CA 1.838 63.954 62.100 0.027 0.000 1.125 88 T CB -0.167 68.735 68.868 0.057 0.000 0.874 88 T HN 0.006 nan 8.240 nan 0.000 0.494 89 S N 0.161 115.939 115.700 0.131 0.000 2.496 89 S HA 0.281 4.751 4.470 -0.000 0.000 0.224 89 S C 0.644 175.311 174.600 0.112 0.000 0.996 89 S CA 0.083 58.352 58.200 0.114 0.000 0.927 89 S CB 0.054 63.339 63.200 0.141 0.000 0.774 89 S HN 0.438 nan 8.310 nan 0.000 0.524 90 I N 1.718 122.377 120.570 0.149 0.000 2.499 90 I HA 0.159 4.329 4.170 -0.000 0.000 0.296 90 I C 0.338 176.497 176.117 0.069 0.000 0.992 90 I CA -0.517 60.868 61.300 0.143 0.000 1.297 90 I CB 0.997 39.150 38.000 0.254 0.000 1.410 90 I HN 0.024 nan 8.210 nan 0.000 0.507 91 E N 4.790 125.026 120.200 0.060 0.000 2.360 91 E HA 0.095 4.445 4.350 -0.000 0.000 0.269 91 E C 0.685 177.295 176.600 0.015 0.000 1.022 91 E CA -0.242 56.174 56.400 0.026 0.000 0.887 91 E CB 0.807 30.527 29.700 0.033 0.000 0.990 91 E HN 0.453 nan 8.360 nan 0.000 0.426 92 R N 2.702 123.189 120.500 -0.022 0.000 2.119 92 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 92 R C 2.047 178.354 176.300 0.011 0.000 1.146 92 R CA 1.933 58.013 56.100 -0.034 0.000 0.962 92 R CB -0.408 29.861 30.300 -0.052 0.000 0.863 92 R HN 0.525 nan 8.270 nan 0.000 0.442 93 K N 0.933 121.345 120.400 0.020 0.000 2.519 93 K HA -0.111 4.209 4.320 -0.000 0.000 0.196 93 K C 1.131 177.766 176.600 0.058 0.000 1.041 93 K CA 1.262 57.570 56.287 0.034 0.000 0.954 93 K CB 0.070 32.586 32.500 0.027 0.000 0.774 93 K HN 0.149 nan 8.250 nan 0.000 0.480 94 R N -0.161 120.384 120.500 0.075 0.000 2.543 94 R HA 0.137 4.477 4.340 -0.000 0.000 0.323 94 R C 0.299 176.694 176.300 0.159 0.000 1.002 94 R CA 0.329 56.493 56.100 0.107 0.000 1.106 94 R CB 1.133 31.497 30.300 0.106 0.000 1.280 94 R HN 0.480 nan 8.270 nan 0.000 0.549 95 G N 0.457 109.347 108.800 0.150 0.000 2.157 95 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 95 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 95 G C 0.404 175.457 174.900 0.254 0.000 0.982 95 G CA -0.242 44.992 45.100 0.224 0.000 0.650 95 G HN 0.517 nan 8.290 nan 0.000 0.527 96 G N -1.219 107.650 108.800 0.115 0.000 2.563 96 G HA2 0.601 4.561 3.960 -0.000 0.000 0.283 96 G HA3 0.601 4.561 3.960 -0.000 0.000 0.283 96 G C 0.808 175.470 174.900 -0.397 0.000 1.309 96 G CA -0.139 44.935 45.100 -0.043 0.000 1.022 96 G HN 0.380 nan 8.290 nan 0.000 0.501 97 L N 0.077 120.939 121.223 -0.602 0.000 2.357 97 L HA 0.343 4.682 4.340 -0.000 0.000 0.211 97 L C 1.859 178.560 176.870 -0.282 0.000 1.075 97 L CA 1.580 56.072 54.840 -0.581 0.000 0.830 97 L CB -1.024 40.592 42.059 -0.738 0.000 0.996 97 L HN 1.133 nan 8.230 nan 0.000 0.467 98 G N -0.427 108.266 108.800 -0.179 0.000 2.752 98 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 98 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 98 G C -0.275 174.571 174.900 -0.091 0.000 1.367 98 G CA -0.608 44.434 45.100 -0.096 0.000 0.879 98 G HN 0.139 nan 8.290 nan 0.000 0.563 99 Q N -0.304 119.462 119.800 -0.056 0.000 2.315 99 Q HA 0.239 4.579 4.340 -0.000 0.000 0.289 99 Q C 0.676 176.640 176.000 -0.060 0.000 1.044 99 Q CA 0.470 56.246 55.803 -0.044 0.000 0.920 99 Q CB 0.568 29.290 28.738 -0.026 0.000 1.214 99 Q HN 0.485 nan 8.270 nan 0.000 0.392 100 M N 2.474 122.042 119.600 -0.053 0.000 2.472 100 M HA 0.229 4.709 4.480 -0.000 0.000 0.331 100 M C 0.339 176.626 176.300 -0.021 0.000 1.170 100 M CA -0.150 55.118 55.300 -0.053 0.000 1.009 100 M CB 0.967 33.525 32.600 -0.070 0.000 1.672 100 M HN 0.520 nan 8.290 nan 0.000 0.453 101 N N 0.702 119.399 118.700 -0.005 0.000 2.203 101 N HA 0.238 4.978 4.740 -0.000 0.000 0.207 101 N C -0.833 174.694 175.510 0.028 0.000 1.130 101 N CA -0.026 53.033 53.050 0.016 0.000 0.861 101 N CB 0.808 39.313 38.487 0.030 0.000 1.005 101 N HN 0.305 nan 8.380 nan 0.000 0.507 102 I N 0.734 121.313 120.570 0.015 0.000 2.582 102 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 102 I C -2.421 173.689 176.117 -0.012 0.000 1.066 102 I CA -2.869 58.440 61.300 0.015 0.000 1.053 102 I CB 1.996 40.010 38.000 0.024 0.000 1.241 102 I HN -0.199 nan 8.210 nan 0.000 0.421 103 P HA 0.421 nan 4.420 nan 0.000 0.274 103 P C -1.001 176.246 177.300 -0.088 0.000 1.231 103 P CA -0.120 62.974 63.100 -0.011 0.000 0.790 103 P CB 0.530 32.254 31.700 0.041 0.000 0.951 104 I N 2.361 122.873 120.570 -0.097 0.000 2.439 104 I HA 0.250 4.420 4.170 -0.000 0.000 0.283 104 I C 0.042 176.093 176.117 -0.111 0.000 1.023 104 I CA -0.804 60.374 61.300 -0.203 0.000 1.100 104 I CB 1.009 38.789 38.000 -0.366 0.000 1.238 104 I HN 0.120 nan 8.210 nan 0.000 0.445 105 L N 5.047 126.172 121.223 -0.163 0.000 2.483 105 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 105 L C 0.749 177.634 176.870 0.026 0.000 1.213 105 L CA 0.027 54.803 54.840 -0.106 0.000 0.843 105 L CB 0.593 42.493 42.059 -0.265 0.000 1.107 105 L HN 0.718 nan 8.230 nan 0.000 0.487 106 A N 2.063 124.882 122.820 -0.002 0.000 2.508 106 A HA 0.245 4.565 4.320 -0.000 0.000 0.336 106 A C -0.403 177.130 177.584 -0.085 0.000 1.360 106 A CA -0.587 51.420 52.037 -0.050 0.000 0.841 106 A CB -0.003 18.893 19.000 -0.173 0.000 1.136 106 A HN 0.684 nan 8.150 nan 0.000 0.489 107 D N 2.790 123.144 120.400 -0.077 0.000 2.563 107 D HA 0.102 4.742 4.640 -0.000 0.000 0.222 107 D C 0.599 176.860 176.300 -0.066 0.000 1.145 107 D CA -0.239 53.724 54.000 -0.062 0.000 1.001 107 D CB 0.421 41.197 40.800 -0.039 0.000 1.049 107 D HN 0.496 nan 8.370 nan 0.000 0.515 108 K N 0.305 120.661 120.400 -0.073 0.000 2.152 108 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 108 K C 1.859 178.429 176.600 -0.051 0.000 1.048 108 K CA 1.730 57.975 56.287 -0.070 0.000 0.933 108 K CB -0.023 32.435 32.500 -0.070 0.000 0.721 108 K HN 0.491 nan 8.250 nan 0.000 0.447 109 T N -1.706 112.825 114.554 -0.038 0.000 3.043 109 T HA 0.045 4.394 4.350 -0.000 0.000 0.263 109 T C 0.685 175.366 174.700 -0.031 0.000 1.094 109 T CA 0.276 62.359 62.100 -0.028 0.000 1.127 109 T CB -0.033 68.826 68.868 -0.015 0.000 0.905 109 T HN 0.168 nan 8.240 nan 0.000 0.490 110 K N -0.596 119.782 120.400 -0.036 0.000 3.512 110 K HA -0.227 4.093 4.320 -0.000 0.000 0.309 110 K C 1.730 178.313 176.600 -0.028 0.000 1.350 110 K CA 0.712 56.974 56.287 -0.042 0.000 0.960 110 K CB -2.994 29.474 32.500 -0.053 0.000 1.290 110 K HN 0.735 nan 8.250 nan 0.000 0.454 111 C N -0.357 118.938 119.300 -0.008 0.000 2.422 111 C HA -0.019 4.441 4.460 -0.000 0.000 0.279 111 C C 2.394 177.404 174.990 0.033 0.000 1.305 111 C CA 0.783 59.806 59.018 0.008 0.000 1.757 111 C CB -0.918 26.834 27.740 0.020 0.000 1.962 111 C HN 0.437 nan 8.230 nan 0.000 0.499 112 I N 1.574 122.180 120.570 0.059 0.000 2.163 112 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 112 I C 2.898 179.074 176.117 0.099 0.000 1.081 112 I CA 2.171 63.554 61.300 0.139 0.000 1.353 112 I CB -0.395 37.665 38.000 0.100 0.000 1.054 112 I HN 0.282 nan 8.210 nan 0.000 0.407 113 M N 0.271 119.833 119.600 -0.063 0.000 2.213 113 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 113 M C 2.148 178.336 176.300 -0.188 0.000 1.062 113 M CA 1.701 56.792 55.300 -0.348 0.000 1.105 113 M CB -0.613 31.784 32.600 -0.339 0.000 1.385 113 M HN 0.048 nan 8.290 nan 0.000 0.417 114 K N 0.545 120.890 120.400 -0.091 0.000 2.026 114 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 114 K C 2.279 178.835 176.600 -0.072 0.000 1.048 114 K CA 1.662 57.908 56.287 -0.068 0.000 0.929 114 K CB -0.194 32.279 32.500 -0.045 0.000 0.713 114 K HN 0.197 nan 8.250 nan 0.000 0.439 115 S N 0.259 115.924 115.700 -0.057 0.000 2.374 115 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 115 S C 1.503 175.927 174.600 -0.292 0.000 1.037 115 S CA 1.415 59.533 58.200 -0.136 0.000 1.024 115 S CB -0.280 62.865 63.200 -0.092 0.000 0.861 115 S HN 0.295 nan 8.310 nan 0.000 0.456 116 Y N 0.892 121.050 120.300 -0.237 0.000 2.490 116 Y HA 0.298 4.848 4.550 -0.000 0.000 0.281 116 Y C 1.690 177.502 175.900 -0.146 0.000 1.174 116 Y CA -0.085 57.806 58.100 -0.349 0.000 1.295 116 Y CB -0.320 37.721 38.460 -0.698 0.000 1.062 116 Y HN 0.330 nan 8.280 nan 0.000 0.522 117 G N 0.843 109.619 108.800 -0.040 0.000 2.273 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 117 G C 0.464 175.401 174.900 0.062 0.000 1.047 117 G CA 0.696 45.804 45.100 0.013 0.000 0.869 117 G HN 0.647 nan 8.290 nan 0.000 0.502 118 V N -2.830 117.076 119.914 -0.012 0.000 3.070 118 V HA 0.611 4.731 4.120 -0.000 0.000 0.345 118 V C 0.810 176.890 176.094 -0.022 0.000 1.403 118 V CA -0.505 61.822 62.300 0.045 0.000 1.155 118 V CB 0.539 32.356 31.823 -0.009 0.000 1.140 118 V HN 0.450 nan 8.190 nan 0.000 0.505 119 L N 2.988 124.174 121.223 -0.061 0.000 2.349 119 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 119 L C 0.432 177.236 176.870 -0.109 0.000 1.115 119 L CA -0.342 54.429 54.840 -0.114 0.000 0.820 119 L CB 1.464 43.466 42.059 -0.094 0.000 1.135 119 L HN 0.570 nan 8.230 nan 0.000 0.445 120 K N 4.840 125.078 120.400 -0.270 0.000 2.300 120 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 120 K C 0.385 176.903 176.600 -0.137 0.000 1.083 120 K CA -0.598 55.537 56.287 -0.253 0.000 0.958 120 K CB 1.156 33.258 32.500 -0.664 0.000 1.318 120 K HN 0.578 nan 8.250 nan 0.000 0.448 121 E N 2.605 122.769 120.200 -0.060 0.000 2.187 121 E HA -0.242 4.107 4.350 -0.000 0.000 0.199 121 E C 1.263 177.838 176.600 -0.043 0.000 1.004 121 E CA 1.780 58.154 56.400 -0.044 0.000 0.813 121 E CB 0.316 30.005 29.700 -0.019 0.000 0.736 121 E HN 0.836 nan 8.360 nan 0.000 0.468 122 E N 0.263 120.442 120.200 -0.035 0.000 2.204 122 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 122 E C 0.905 177.481 176.600 -0.039 0.000 0.989 122 E CA 1.009 57.394 56.400 -0.026 0.000 0.824 122 E CB -0.023 29.674 29.700 -0.006 0.000 0.756 122 E HN 0.230 nan 8.360 nan 0.000 0.477 123 D N -0.325 120.034 120.400 -0.068 0.000 2.454 123 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 123 D C 1.015 177.267 176.300 -0.080 0.000 1.088 123 D CA 0.870 54.828 54.000 -0.070 0.000 0.855 123 D CB 1.141 41.892 40.800 -0.082 0.000 1.025 123 D HN 0.369 nan 8.370 nan 0.000 0.502 124 G N 1.466 110.210 108.800 -0.094 0.000 2.141 124 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 124 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 124 G C 0.435 175.268 174.900 -0.111 0.000 0.982 124 G CA 0.648 45.694 45.100 -0.089 0.000 0.662 124 G HN 0.424 nan 8.290 nan 0.000 0.527 125 V N -3.099 116.727 119.914 -0.147 0.000 3.126 125 V HA 1.001 5.121 4.120 -0.000 0.000 0.314 125 V C 0.372 176.341 176.094 -0.207 0.000 1.138 125 V CA -0.669 61.538 62.300 -0.156 0.000 1.034 125 V CB 1.739 33.481 31.823 -0.135 0.000 1.075 125 V HN 1.748 nan 8.190 nan 0.000 0.442 126 A N 0.809 123.532 122.820 -0.160 0.000 2.310 126 A HA 0.749 5.069 4.320 -0.000 0.000 0.299 126 A C -0.571 176.970 177.584 -0.072 0.000 1.147 126 A CA -0.539 51.413 52.037 -0.141 0.000 0.818 126 A CB 0.144 19.097 19.000 -0.078 0.000 1.096 126 A HN 0.853 nan 8.150 nan 0.000 0.495 127 Y N 0.399 120.713 120.300 0.024 0.000 2.258 127 Y HA 0.188 4.738 4.550 -0.000 0.000 0.345 127 Y C 1.307 177.288 175.900 0.136 0.000 1.303 127 Y CA 0.044 58.187 58.100 0.071 0.000 1.537 127 Y CB 0.590 39.081 38.460 0.051 0.000 1.383 127 Y HN 0.593 nan 8.280 nan 0.000 0.606 128 R N 1.249 121.962 120.500 0.355 0.000 3.688 128 R HA 0.130 4.470 4.340 -0.000 0.000 0.194 128 R C -0.044 176.414 176.300 0.263 0.000 1.677 128 R CA -0.280 56.004 56.100 0.308 0.000 1.351 128 R CB -0.685 29.768 30.300 0.255 0.000 1.338 128 R HN 0.660 nan 8.270 nan 0.000 0.731 129 G N 1.375 110.374 108.800 0.332 0.000 2.420 129 G HA2 0.458 4.418 3.960 -0.000 0.000 0.284 129 G HA3 0.458 4.418 3.960 -0.000 0.000 0.284 129 G C -0.976 174.082 174.900 0.263 0.000 1.177 129 G CA -0.500 44.749 45.100 0.249 0.000 0.841 129 G HN 0.388 nan 8.290 nan 0.000 0.527 130 L N 1.016 122.148 121.223 -0.151 0.000 2.431 130 L HA 0.833 5.173 4.340 -0.000 0.000 0.266 130 L C -1.687 174.928 176.870 -0.424 0.000 0.978 130 L CA -0.968 53.842 54.840 -0.051 0.000 0.822 130 L CB 1.826 43.906 42.059 0.035 0.000 1.310 130 L HN 0.434 nan 8.230 nan 0.000 0.409 131 F N 4.424 124.443 119.950 0.114 0.000 2.565 131 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 131 F C -0.296 175.556 175.800 0.087 0.000 1.091 131 F CA -0.582 57.494 58.000 0.127 0.000 0.915 131 F CB 2.087 41.198 39.000 0.185 0.000 1.208 131 F HN 0.162 nan 8.300 nan 0.000 0.453 132 I N 4.341 125.060 120.570 0.248 0.000 2.354 132 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 132 I C -0.717 175.500 176.117 0.167 0.000 1.007 132 I CA -0.350 61.067 61.300 0.195 0.000 1.167 132 I CB 1.136 39.230 38.000 0.156 0.000 1.320 132 I HN 0.429 nan 8.210 nan 0.000 0.458 133 I N 5.606 126.269 120.570 0.155 0.000 2.437 133 I HA 0.237 4.407 4.170 -0.000 0.000 0.298 133 I C -0.158 175.916 176.117 -0.071 0.000 0.984 133 I CA -0.578 60.754 61.300 0.052 0.000 1.214 133 I CB 1.564 39.596 38.000 0.054 0.000 1.365 133 I HN 0.571 nan 8.210 nan 0.000 0.469 134 D N 6.071 126.258 120.400 -0.355 0.000 2.437 134 D HA 0.323 4.963 4.640 -0.000 0.000 0.259 134 D C -2.250 173.615 176.300 -0.726 0.000 1.118 134 D CA -2.238 51.138 54.000 -1.039 0.000 1.017 134 D CB 0.397 40.425 40.800 -1.287 0.000 1.120 134 D HN 0.089 nan 8.370 nan 0.000 0.541 135 P HA -0.143 nan 4.420 nan 0.000 0.218 135 P C 0.331 177.477 177.300 -0.256 0.000 1.146 135 P CA 1.726 64.564 63.100 -0.436 0.000 0.813 135 P CB 0.047 31.523 31.700 -0.375 0.000 0.778 136 K N -0.522 119.721 120.400 -0.261 0.000 2.437 136 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 136 K C 0.294 176.818 176.600 -0.126 0.000 1.024 136 K CA -0.000 56.195 56.287 -0.153 0.000 1.148 136 K CB -0.066 32.360 32.500 -0.122 0.000 0.860 136 K HN 0.079 nan 8.250 nan 0.000 0.515 137 Q N 0.110 119.823 119.800 -0.146 0.000 2.503 137 Q HA -0.164 4.175 4.340 -0.000 0.000 0.267 137 Q C -0.884 175.078 176.000 -0.064 0.000 1.030 137 Q CA 0.463 56.212 55.803 -0.091 0.000 1.041 137 Q CB -1.922 26.779 28.738 -0.063 0.000 1.406 137 Q HN 0.412 nan 8.270 nan 0.000 0.524 138 N N 0.824 119.471 118.700 -0.089 0.000 2.466 138 N HA 0.473 5.213 4.740 -0.000 0.000 0.294 138 N C -0.353 175.147 175.510 -0.017 0.000 1.129 138 N CA -0.739 52.291 53.050 -0.034 0.000 0.931 138 N CB 1.202 39.674 38.487 -0.026 0.000 1.193 138 N HN 0.090 nan 8.380 nan 0.000 0.500 139 L N 1.688 122.937 121.223 0.043 0.000 2.331 139 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 139 L C 1.061 177.958 176.870 0.044 0.000 1.106 139 L CA 0.513 55.405 54.840 0.086 0.000 0.824 139 L CB 0.329 42.468 42.059 0.134 0.000 1.142 139 L HN 0.515 nan 8.230 nan 0.000 0.443 140 R N 2.502 122.998 120.500 -0.008 0.000 2.521 140 R HA 0.285 4.625 4.340 -0.000 0.000 0.289 140 R C -0.424 175.837 176.300 -0.065 0.000 0.936 140 R CA -0.251 55.776 56.100 -0.122 0.000 1.089 140 R CB 0.948 30.990 30.300 -0.430 0.000 1.348 140 R HN 0.548 nan 8.270 nan 0.000 0.536 141 Q N 0.994 120.819 119.800 0.041 0.000 2.295 141 Q HA 0.435 4.775 4.340 -0.000 0.000 0.268 141 Q C -1.723 174.343 176.000 0.110 0.000 1.010 141 Q CA -0.372 55.505 55.803 0.124 0.000 0.856 141 Q CB 2.481 31.313 28.738 0.157 0.000 1.349 141 Q HN 0.109 nan 8.270 nan 0.000 0.412 142 I N 1.865 122.470 120.570 0.058 0.000 2.465 142 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 142 I C -0.561 175.468 176.117 -0.147 0.000 1.014 142 I CA -0.435 60.809 61.300 -0.094 0.000 1.093 142 I CB 2.512 40.534 38.000 0.037 0.000 1.267 142 I HN 0.417 nan 8.210 nan 0.000 0.431 143 T N 5.236 119.602 114.554 -0.313 0.000 3.031 143 T HA 0.486 4.836 4.350 -0.000 0.000 0.305 143 T C -0.856 173.739 174.700 -0.175 0.000 0.985 143 T CA -0.458 61.545 62.100 -0.163 0.000 1.008 143 T CB 1.689 70.508 68.868 -0.082 0.000 1.005 143 T HN 0.168 nan 8.240 nan 0.000 0.444 144 V N 4.320 124.182 119.914 -0.088 0.000 2.482 144 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 144 V C -0.249 175.829 176.094 -0.027 0.000 1.026 144 V CA -0.976 61.300 62.300 -0.039 0.000 0.856 144 V CB 1.730 33.532 31.823 -0.034 0.000 1.001 144 V HN 0.817 nan 8.190 nan 0.000 0.424 145 N N 2.394 121.109 118.700 0.025 0.000 2.405 145 N HA 0.317 5.056 4.740 -0.000 0.000 0.299 145 N C -0.938 174.588 175.510 0.027 0.000 1.075 145 N CA -0.778 52.286 53.050 0.023 0.000 0.884 145 N CB 1.956 40.484 38.487 0.068 0.000 1.194 145 N HN 0.728 nan 8.380 nan 0.000 0.491 146 D N 1.361 121.747 120.400 -0.022 0.000 2.378 146 D HA -0.003 4.637 4.640 -0.000 0.000 0.238 146 D C 1.488 177.890 176.300 0.170 0.000 1.180 146 D CA -0.002 54.010 54.000 0.020 0.000 0.895 146 D CB 0.911 41.706 40.800 -0.007 0.000 1.192 146 D HN 0.380 nan 8.370 nan 0.000 0.438 147 L N 2.198 123.587 121.223 0.277 0.000 2.081 147 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 147 L C -0.580 176.399 176.870 0.181 0.000 1.080 147 L CA 1.004 55.988 54.840 0.240 0.000 0.754 147 L CB -1.681 40.513 42.059 0.226 0.000 0.893 147 L HN 0.468 nan 8.230 nan 0.000 0.433 148 P HA -0.026 nan 4.420 nan 0.000 0.225 148 P C 0.223 177.589 177.300 0.109 0.000 1.156 148 P CA 0.843 64.018 63.100 0.125 0.000 0.787 148 P CB 0.182 31.940 31.700 0.097 0.000 0.802 149 V N 0.197 120.171 119.914 0.101 0.000 2.417 149 V HA 0.570 4.689 4.120 -0.000 0.000 0.291 149 V C 0.926 177.075 176.094 0.090 0.000 1.024 149 V CA -0.798 61.551 62.300 0.080 0.000 0.861 149 V CB 1.175 33.033 31.823 0.058 0.000 0.985 149 V HN 0.022 nan 8.190 nan 0.000 0.436 150 G N 4.326 113.175 108.800 0.081 0.000 2.599 150 G HA2 0.495 4.455 3.960 -0.000 0.000 0.264 150 G HA3 0.495 4.455 3.960 -0.000 0.000 0.264 150 G C -0.109 174.827 174.900 0.059 0.000 1.200 150 G CA -0.512 44.636 45.100 0.080 0.000 0.896 150 G HN 0.662 nan 8.290 nan 0.000 0.536 151 R N -1.090 119.446 120.500 0.059 0.000 2.527 151 R HA 0.410 4.750 4.340 -0.000 0.000 0.243 151 R C -0.999 175.299 176.300 -0.004 0.000 1.206 151 R CA -0.532 55.595 56.100 0.046 0.000 1.134 151 R CB 0.744 31.096 30.300 0.086 0.000 1.347 151 R HN 0.572 nan 8.270 nan 0.000 0.580 152 D N -0.701 119.694 120.400 -0.008 0.000 2.471 152 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 152 D C 0.582 176.828 176.300 -0.089 0.000 1.116 152 D CA -0.356 53.613 54.000 -0.052 0.000 0.853 152 D CB 1.567 42.353 40.800 -0.023 0.000 1.123 152 D HN 0.177 nan 8.370 nan 0.000 0.540 153 V N 3.581 123.357 119.914 -0.230 0.000 2.392 153 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 153 V C 1.604 177.649 176.094 -0.082 0.000 1.059 153 V CA 1.610 63.713 62.300 -0.329 0.000 1.051 153 V CB -0.368 31.138 31.823 -0.528 0.000 0.658 153 V HN 0.696 nan 8.190 nan 0.000 0.455 154 D N -0.191 120.158 120.400 -0.085 0.000 2.178 154 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 154 D C 2.179 178.471 176.300 -0.015 0.000 0.980 154 D CA 1.464 55.427 54.000 -0.062 0.000 0.842 154 D CB 0.021 40.778 40.800 -0.072 0.000 0.948 154 D HN 0.513 nan 8.370 nan 0.000 0.472 155 E N 1.387 121.594 120.200 0.012 0.000 2.106 155 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 155 E C 1.918 178.583 176.600 0.108 0.000 0.984 155 E CA 1.204 57.632 56.400 0.048 0.000 0.806 155 E CB -0.233 29.493 29.700 0.043 0.000 0.750 155 E HN 0.142 nan 8.360 nan 0.000 0.458 156 A N 0.997 123.918 122.820 0.168 0.000 1.902 156 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 156 A C 2.340 180.097 177.584 0.288 0.000 1.181 156 A CA 1.381 53.594 52.037 0.293 0.000 0.623 156 A CB -0.817 18.471 19.000 0.481 0.000 0.818 156 A HN 0.403 nan 8.150 nan 0.000 0.443 157 L N -0.889 120.430 121.223 0.161 0.000 2.017 157 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 157 L C 2.832 179.687 176.870 -0.025 0.000 1.073 157 L CA 2.054 56.824 54.840 -0.117 0.000 0.745 157 L CB -0.481 41.377 42.059 -0.334 0.000 0.894 157 L HN 0.539 nan 8.230 nan 0.000 0.432 158 R N -0.018 120.494 120.500 0.020 0.000 2.091 158 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 158 R C 2.334 178.715 176.300 0.136 0.000 1.136 158 R CA 1.486 57.630 56.100 0.072 0.000 0.959 158 R CB -0.232 30.101 30.300 0.055 0.000 0.856 158 R HN 0.348 nan 8.270 nan 0.000 0.437 159 L N -0.008 121.301 121.223 0.143 0.000 2.046 159 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 159 L C 2.490 179.495 176.870 0.225 0.000 1.077 159 L CA 0.947 55.902 54.840 0.191 0.000 0.747 159 L CB -0.413 41.803 42.059 0.262 0.000 0.896 159 L HN 0.055 nan 8.230 nan 0.000 0.432 160 V N -0.019 119.993 119.914 0.164 0.000 2.287 160 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 160 V C 2.508 178.527 176.094 -0.124 0.000 1.053 160 V CA 1.885 64.194 62.300 0.015 0.000 1.027 160 V CB -0.536 31.310 31.823 0.038 0.000 0.646 160 V HN 0.407 nan 8.190 nan 0.000 0.447 161 K N -0.035 120.357 120.400 -0.012 0.000 2.057 161 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 161 K C 2.320 178.933 176.600 0.022 0.000 1.049 161 K CA 1.365 57.684 56.287 0.052 0.000 0.931 161 K CB -0.433 32.176 32.500 0.183 0.000 0.714 161 K HN 0.477 nan 8.250 nan 0.000 0.440 162 A N 0.759 123.537 122.820 -0.070 0.000 1.883 162 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 162 A C 1.954 179.266 177.584 -0.455 0.000 1.186 162 A CA 1.385 53.066 52.037 -0.593 0.000 0.624 162 A CB -0.799 17.873 19.000 -0.547 0.000 0.822 162 A HN 0.231 nan 8.150 nan 0.000 0.444 163 F N -0.214 119.590 119.950 -0.244 0.000 2.234 163 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 163 F C 2.746 178.428 175.800 -0.198 0.000 1.087 163 F CA 1.701 59.592 58.000 -0.183 0.000 1.340 163 F CB -0.234 38.666 39.000 -0.166 0.000 1.031 163 F HN 0.277 nan 8.300 nan 0.000 0.500 164 Q N -0.892 118.791 119.800 -0.195 0.000 2.119 164 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 164 Q C 2.109 178.153 176.000 0.074 0.000 0.972 164 Q CA 1.496 57.243 55.803 -0.093 0.000 0.847 164 Q CB -0.331 28.300 28.738 -0.179 0.000 0.903 164 Q HN 0.428 nan 8.270 nan 0.000 0.433 165 F N -0.086 119.779 119.950 -0.141 0.000 2.146 165 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 165 F C 1.976 177.706 175.800 -0.117 0.000 1.096 165 F CA 0.934 58.830 58.000 -0.173 0.000 1.275 165 F CB 0.062 38.803 39.000 -0.433 0.000 1.008 165 F HN -0.166 nan 8.300 nan 0.000 0.480 166 V N -0.230 119.708 119.914 0.039 0.000 2.453 166 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 166 V C 1.952 178.104 176.094 0.097 0.000 1.048 166 V CA 1.969 64.286 62.300 0.029 0.000 1.049 166 V CB -0.471 31.325 31.823 -0.046 0.000 0.672 166 V HN 0.274 nan 8.190 nan 0.000 0.457 167 E N -0.766 119.539 120.200 0.174 0.000 2.511 167 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 167 E C 2.003 178.678 176.600 0.124 0.000 1.066 167 E CA 0.283 56.799 56.400 0.193 0.000 0.871 167 E CB 0.139 30.034 29.700 0.324 0.000 0.863 167 E HN 0.419 nan 8.360 nan 0.000 0.520 168 K N -0.695 119.770 120.400 0.108 0.000 2.370 168 K HA 0.016 4.336 4.320 -0.000 0.000 0.194 168 K C 0.599 177.099 176.600 -0.166 0.000 1.070 168 K CA 0.428 56.727 56.287 0.021 0.000 0.998 168 K CB 0.477 33.024 32.500 0.078 0.000 0.911 168 K HN 0.116 nan 8.250 nan 0.000 0.533 169 H N -1.791 117.165 119.070 -0.190 0.000 3.058 169 H HA 0.257 4.813 4.556 -0.000 0.000 0.266 169 H C 0.791 176.070 175.328 -0.081 0.000 1.135 169 H CA 0.440 56.384 56.048 -0.173 0.000 1.174 169 H CB 1.487 31.063 29.762 -0.309 0.000 1.581 169 H HN 0.347 nan 8.280 nan 0.000 0.553 170 G N 0.633 109.468 108.800 0.058 0.000 2.196 170 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.268 170 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.268 170 G C 0.249 175.173 174.900 0.041 0.000 0.975 170 G CA 0.586 45.710 45.100 0.040 0.000 0.648 170 G HN 0.468 nan 8.290 nan 0.000 0.538 171 E N -0.787 119.449 120.200 0.061 0.000 2.283 171 E HA 0.574 4.924 4.350 -0.000 0.000 0.267 171 E C -0.127 176.464 176.600 -0.015 0.000 1.045 171 E CA -0.760 55.664 56.400 0.040 0.000 0.884 171 E CB 2.051 31.808 29.700 0.095 0.000 1.106 171 E HN 0.055 nan 8.360 nan 0.000 0.408 172 V N 1.549 121.418 119.914 -0.076 0.000 2.532 172 V HA 0.138 4.258 4.120 -0.000 0.000 0.295 172 V C -0.391 175.543 176.094 -0.267 0.000 1.041 172 V CA -0.681 61.526 62.300 -0.156 0.000 0.926 172 V CB 1.639 33.385 31.823 -0.128 0.000 0.992 172 V HN 0.837 nan 8.190 nan 0.000 0.457 173 C N 6.745 125.812 119.300 -0.388 0.000 2.225 173 C HA 0.410 4.870 4.460 -0.000 0.000 0.328 173 C C -1.401 173.417 174.990 -0.286 0.000 1.187 173 C CA -1.130 57.562 59.018 -0.543 0.000 1.665 173 C CB -0.276 26.903 27.740 -0.934 0.000 2.253 173 C HN 0.748 nan 8.230 nan 0.000 0.497 174 P HA 0.055 nan 4.420 nan 0.000 0.275 174 P C -0.183 177.121 177.300 0.006 0.000 1.271 174 P CA 0.171 63.214 63.100 -0.096 0.000 0.861 174 P CB 0.448 32.119 31.700 -0.048 0.000 1.071 175 A N 1.314 124.156 122.820 0.036 0.000 2.401 175 A HA 0.258 4.577 4.320 -0.000 0.000 0.259 175 A C 0.694 178.322 177.584 0.074 0.000 1.103 175 A CA -0.067 52.000 52.037 0.049 0.000 0.789 175 A CB -0.663 18.366 19.000 0.049 0.000 1.035 175 A HN 0.695 nan 8.150 nan 0.000 0.491 176 N N -0.872 117.867 118.700 0.066 0.000 2.863 176 N HA -0.183 4.557 4.740 -0.000 0.000 0.245 176 N C -0.319 175.227 175.510 0.060 0.000 1.001 176 N CA 1.459 54.539 53.050 0.049 0.000 0.901 176 N CB -2.020 36.480 38.487 0.021 0.000 1.124 176 N HN 0.872 nan 8.380 nan 0.000 0.582 177 W N 3.157 124.396 121.300 -0.101 0.000 2.493 177 W HA -0.027 4.633 4.660 -0.000 0.000 0.337 177 W C 0.425 176.850 176.519 -0.157 0.000 1.234 177 W CA 0.788 58.044 57.345 -0.148 0.000 1.286 177 W CB 0.375 29.712 29.460 -0.206 0.000 1.188 177 W HN -0.042 nan 8.180 nan 0.000 0.564 178 K N 7.341 127.206 120.400 -0.892 0.000 2.328 178 K HA 0.408 4.728 4.320 -0.000 0.000 0.246 178 K C -2.455 173.113 176.600 -1.720 0.000 0.955 178 K CA -2.074 53.615 56.287 -0.997 0.000 0.817 178 K CB 1.385 33.582 32.500 -0.504 0.000 1.208 178 K HN 0.085 nan 8.250 nan 0.000 0.432 179 P HA -0.061 nan 4.420 nan 0.000 0.262 179 P C 0.634 177.543 177.300 -0.652 0.000 1.182 179 P CA 1.049 63.505 63.100 -1.073 0.000 0.761 179 P CB 0.332 31.748 31.700 -0.473 0.000 0.795 180 G N 1.830 110.347 108.800 -0.473 0.000 2.232 180 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 180 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 180 G C 0.034 174.781 174.900 -0.255 0.000 0.996 180 G CA -0.287 44.658 45.100 -0.259 0.000 0.626 180 G HN 0.491 nan 8.290 nan 0.000 0.509 181 D N 0.897 121.036 120.400 -0.435 0.000 2.358 181 D HA 0.431 5.071 4.640 -0.000 0.000 0.244 181 D C 0.729 177.004 176.300 -0.041 0.000 1.163 181 D CA -0.014 53.826 54.000 -0.267 0.000 0.945 181 D CB 0.480 41.053 40.800 -0.379 0.000 1.152 181 D HN 0.249 nan 8.370 nan 0.000 0.451 182 K N 0.711 121.151 120.400 0.067 0.000 2.349 182 K HA 0.188 4.508 4.320 -0.000 0.000 0.289 182 K C 0.356 177.120 176.600 0.274 0.000 1.064 182 K CA -0.127 56.265 56.287 0.176 0.000 0.947 182 K CB 0.363 32.959 32.500 0.161 0.000 1.007 182 K HN 0.465 nan 8.250 nan 0.000 0.478 183 T N 0.271 114.937 114.554 0.186 0.000 2.910 183 T HA 0.655 5.005 4.350 -0.000 0.000 0.279 183 T C 0.049 174.747 174.700 -0.003 0.000 0.989 183 T CA -1.022 61.107 62.100 0.049 0.000 0.968 183 T CB 1.238 70.127 68.868 0.035 0.000 1.135 183 T HN 0.658 nan 8.240 nan 0.000 0.562 184 M N -0.775 118.737 119.600 -0.147 0.000 2.704 184 M HA 0.658 5.138 4.480 -0.000 0.000 0.284 184 M C -1.564 174.688 176.300 -0.080 0.000 1.275 184 M CA -1.137 54.083 55.300 -0.132 0.000 0.811 184 M CB 2.162 34.561 32.600 -0.335 0.000 1.741 184 M HN 0.320 nan 8.290 nan 0.000 0.458 185 K N 1.478 121.853 120.400 -0.043 0.000 2.183 185 K HA 0.443 4.763 4.320 -0.000 0.000 0.274 185 K C -2.343 174.249 176.600 -0.013 0.000 1.009 185 K CA -1.566 54.713 56.287 -0.013 0.000 0.888 185 K CB 1.619 34.127 32.500 0.013 0.000 1.078 185 K HN 0.396 nan 8.250 nan 0.000 0.459 186 P HA -0.035 nan 4.420 nan 0.000 0.262 186 P C -0.821 176.493 177.300 0.023 0.000 1.647 186 P CA 0.469 63.573 63.100 0.006 0.000 0.865 186 P CB -0.193 31.509 31.700 0.005 0.000 1.834 187 D N -1.064 119.355 120.400 0.033 0.000 2.879 187 D HA 0.202 4.842 4.640 -0.000 0.000 0.236 187 D C -2.300 174.035 176.300 0.059 0.000 1.171 187 D CA -2.389 51.635 54.000 0.040 0.000 0.868 187 D CB 2.467 43.287 40.800 0.033 0.000 1.598 187 D HN -0.259 nan 8.370 nan 0.000 0.497 188 P HA -0.214 nan 4.420 nan 0.000 0.212 188 P C 1.192 178.543 177.300 0.085 0.000 1.174 188 P CA 1.448 64.593 63.100 0.075 0.000 0.934 188 P CB 0.378 32.110 31.700 0.052 0.000 0.791 189 E N -0.184 120.054 120.200 0.064 0.000 2.007 189 E HA -0.209 4.141 4.350 -0.000 0.000 0.203 189 E C 1.863 178.504 176.600 0.069 0.000 1.020 189 E CA 1.378 57.815 56.400 0.062 0.000 0.845 189 E CB -1.003 28.724 29.700 0.045 0.000 0.779 189 E HN 0.222 nan 8.360 nan 0.000 0.466 190 K N 0.887 121.319 120.400 0.054 0.000 2.589 190 K HA -0.078 4.242 4.320 -0.000 0.000 0.195 190 K C 1.528 178.157 176.600 0.049 0.000 1.040 190 K CA 0.998 57.313 56.287 0.047 0.000 0.950 190 K CB 0.005 32.527 32.500 0.036 0.000 0.781 190 K HN 0.105 nan 8.250 nan 0.000 0.486 191 S N -1.101 114.643 115.700 0.073 0.000 2.524 191 S HA 0.135 4.605 4.470 -0.000 0.000 0.215 191 S C 1.180 175.846 174.600 0.111 0.000 0.986 191 S CA -0.409 57.828 58.200 0.061 0.000 0.911 191 S CB 0.314 63.577 63.200 0.106 0.000 0.805 191 S HN 0.074 nan 8.310 nan 0.000 0.501 192 K N 2.373 122.865 120.400 0.154 0.000 2.283 192 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 192 K C 1.848 178.523 176.600 0.124 0.000 1.048 192 K CA 1.366 57.772 56.287 0.199 0.000 0.948 192 K CB -0.313 32.271 32.500 0.140 0.000 0.742 192 K HN 0.858 nan 8.250 nan 0.000 0.458 193 E N -0.829 119.409 120.200 0.064 0.000 2.274 193 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 193 E C 1.790 178.380 176.600 -0.017 0.000 0.996 193 E CA 0.691 57.108 56.400 0.027 0.000 0.840 193 E CB -0.405 29.311 29.700 0.027 0.000 0.772 193 E HN 0.314 nan 8.360 nan 0.000 0.491 194 Y N 1.005 121.174 120.300 -0.219 0.000 2.206 194 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 194 Y C 1.576 177.283 175.900 -0.321 0.000 1.123 194 Y CA 1.204 59.085 58.100 -0.366 0.000 1.142 194 Y CB -0.134 37.902 38.460 -0.706 0.000 1.006 194 Y HN -0.107 nan 8.280 nan 0.000 0.518 195 F N 0.439 120.470 119.950 0.135 0.000 2.546 195 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 195 F C 1.862 177.635 175.800 -0.045 0.000 1.120 195 F CA 0.664 58.691 58.000 0.044 0.000 1.456 195 F CB -0.986 38.083 39.000 0.115 0.000 1.088 195 F HN 0.054 nan 8.300 nan 0.000 0.572 196 G N 0.561 109.389 108.800 0.047 0.000 2.916 196 G HA2 0.474 4.434 3.960 -0.000 0.000 0.280 196 G HA3 0.474 4.434 3.960 -0.000 0.000 0.280 196 G C -0.029 174.822 174.900 -0.082 0.000 0.758 196 G CA 0.553 45.654 45.100 0.002 0.000 1.993 196 G HN 0.568 nan 8.290 nan 0.000 0.564 197 A N 0.000 122.770 122.820 -0.083 0.000 2.254 197 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 197 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 197 A CB 0.000 18.880 19.000 -0.201 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486