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 2zmv_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIFSVYVVNK AGGLIYQLDS YAPRAEAEKT FSYPLDLLLK LHDERVLVAF DATA SEQUENCE GQRDGIRVGH AVLAINGMDV NGRYTADGKE VLEYLGNPAN YPVSIRFGRP DATA SEQUENCE RLTSNEKLML ASMFHSLFAI GSXXXXXXXS SGIEMLETDT FKLHCYQTLT DATA SEQUENCE GIKFVVLADP RQAGIDSLLR KIYEIYSDFA LKNPFYSLEM PIRCELFDQN DATA SEQUENCE LKLALEVAEK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.320 177.584 -0.441 0.000 1.274 2 A CA 0.000 51.814 52.037 -0.372 0.000 0.836 2 A CB 0.000 18.660 19.000 -0.566 0.000 0.831 3 I N 1.832 122.204 120.570 -0.331 0.000 2.355 3 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 3 I C 0.134 176.166 176.117 -0.141 0.000 0.999 3 I CA -0.255 60.926 61.300 -0.197 0.000 1.163 3 I CB 1.272 39.237 38.000 -0.059 0.000 1.316 3 I HN 0.720 nan 8.210 nan 0.000 0.454 4 F N 2.542 122.571 119.950 0.131 0.000 2.219 4 F HA 0.098 4.625 4.527 -0.000 0.000 0.294 4 F C 1.326 177.221 175.800 0.159 0.000 1.086 4 F CA 0.474 58.583 58.000 0.181 0.000 1.330 4 F CB 0.103 39.205 39.000 0.170 0.000 1.047 4 F HN 0.414 nan 8.300 nan 0.000 0.495 5 S N -0.869 115.030 115.700 0.332 0.000 2.537 5 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 5 S C -1.616 173.136 174.600 0.254 0.000 1.148 5 S CA -0.661 57.704 58.200 0.275 0.000 0.868 5 S CB 1.321 64.693 63.200 0.287 0.000 1.115 5 S HN -0.239 nan 8.310 nan 0.000 0.461 6 V N 5.199 125.267 119.914 0.258 0.000 2.577 6 V HA 0.710 4.829 4.120 -0.000 0.000 0.303 6 V C -1.262 175.049 176.094 0.362 0.000 1.042 6 V CA -0.515 61.933 62.300 0.247 0.000 0.872 6 V CB 1.239 33.206 31.823 0.240 0.000 0.998 6 V HN 0.873 nan 8.190 nan 0.000 0.423 7 Y N 2.786 123.212 120.300 0.209 0.000 2.615 7 Y HA 0.927 5.477 4.550 -0.000 0.000 0.341 7 Y C -1.237 174.775 175.900 0.186 0.000 1.089 7 Y CA -1.453 56.764 58.100 0.195 0.000 1.049 7 Y CB 1.928 40.446 38.460 0.098 0.000 1.296 7 Y HN 0.244 nan 8.280 nan 0.000 0.470 8 V N 2.288 122.383 119.914 0.301 0.000 2.588 8 V HA 0.645 4.765 4.120 -0.000 0.000 0.304 8 V C -0.875 175.225 176.094 0.011 0.000 1.042 8 V CA -0.870 61.433 62.300 0.005 0.000 0.877 8 V CB 1.454 33.246 31.823 -0.053 0.000 0.996 8 V HN 0.740 nan 8.190 nan 0.000 0.425 9 V N 4.080 123.923 119.914 -0.118 0.000 2.495 9 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 9 V C 0.043 176.045 176.094 -0.152 0.000 1.031 9 V CA -0.864 61.407 62.300 -0.049 0.000 0.871 9 V CB 1.927 33.774 31.823 0.040 0.000 0.988 9 V HN 1.073 nan 8.190 nan 0.000 0.432 10 N N 3.984 122.634 118.700 -0.083 0.000 2.354 10 N HA 0.081 4.821 4.740 -0.000 0.000 0.246 10 N C 0.894 176.363 175.510 -0.070 0.000 1.285 10 N CA -0.393 52.608 53.050 -0.083 0.000 0.925 10 N CB 0.346 38.821 38.487 -0.021 0.000 1.174 10 N HN 0.753 nan 8.380 nan 0.000 0.478 11 K N -1.801 118.564 120.400 -0.059 0.000 2.442 11 K HA -0.013 4.307 4.320 -0.000 0.000 0.198 11 K C 0.664 177.252 176.600 -0.020 0.000 1.044 11 K CA 1.132 57.392 56.287 -0.045 0.000 0.948 11 K CB -0.183 32.296 32.500 -0.036 0.000 0.762 11 K HN 0.513 nan 8.250 nan 0.000 0.472 12 A N 0.835 123.646 122.820 -0.015 0.000 2.500 12 A HA 0.406 4.726 4.320 -0.000 0.000 0.267 12 A C 1.161 178.746 177.584 0.002 0.000 1.290 12 A CA 0.094 52.128 52.037 -0.005 0.000 0.928 12 A CB -0.152 18.845 19.000 -0.005 0.000 1.066 12 A HN 0.518 nan 8.150 nan 0.000 0.516 13 G N -1.136 107.666 108.800 0.003 0.000 2.147 13 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.244 13 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.244 13 G C 0.576 175.486 174.900 0.017 0.000 1.005 13 G CA 0.177 45.286 45.100 0.016 0.000 0.713 13 G HN 1.428 nan 8.290 nan 0.000 0.515 14 G N -0.564 108.243 108.800 0.012 0.000 2.338 14 G HA2 0.643 4.603 3.960 -0.000 0.000 0.298 14 G HA3 0.643 4.603 3.960 -0.000 0.000 0.298 14 G C -0.047 174.870 174.900 0.028 0.000 1.140 14 G CA -0.675 44.435 45.100 0.017 0.000 0.860 14 G HN 0.684 nan 8.290 nan 0.000 0.470 15 L N 2.454 123.696 121.223 0.032 0.000 2.410 15 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 15 L C 0.670 177.581 176.870 0.068 0.000 1.144 15 L CA -0.012 54.858 54.840 0.050 0.000 0.863 15 L CB 1.163 43.228 42.059 0.011 0.000 1.140 15 L HN 0.486 nan 8.230 nan 0.000 0.463 16 I N 4.867 125.500 120.570 0.104 0.000 4.456 16 I HA 0.257 4.427 4.170 -0.000 0.000 0.329 16 I C -1.160 175.096 176.117 0.233 0.000 1.313 16 I CA -0.011 61.374 61.300 0.141 0.000 1.205 16 I CB 0.326 38.392 38.000 0.110 0.000 1.179 16 I HN 0.602 nan 8.210 nan 0.000 0.419 17 Y N 1.649 121.996 120.300 0.079 0.000 2.465 17 Y HA 0.464 5.014 4.550 -0.000 0.000 0.323 17 Y C -1.588 174.412 175.900 0.167 0.000 1.191 17 Y CA -0.975 57.192 58.100 0.112 0.000 1.082 17 Y CB 0.823 39.362 38.460 0.132 0.000 1.334 17 Y HN 0.130 nan 8.280 nan 0.000 0.449 18 Q N 6.059 125.600 119.800 -0.432 0.000 2.309 18 Q HA 0.677 5.017 4.340 -0.000 0.000 0.273 18 Q C -2.536 173.237 176.000 -0.378 0.000 1.040 18 Q CA -1.208 54.468 55.803 -0.212 0.000 0.834 18 Q CB 3.077 31.765 28.738 -0.083 0.000 1.345 18 Q HN 0.730 nan 8.270 nan 0.000 0.414 19 L N 2.473 123.628 121.223 -0.114 0.000 2.446 19 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 19 L C -1.780 175.130 176.870 0.067 0.000 0.975 19 L CA -0.149 54.666 54.840 -0.040 0.000 0.848 19 L CB 1.881 43.981 42.059 0.067 0.000 1.225 19 L HN 0.656 nan 8.230 nan 0.000 0.410 20 D N 3.033 123.459 120.400 0.043 0.000 2.365 20 D HA 0.194 4.833 4.640 -0.000 0.000 0.237 20 D C 0.591 176.945 176.300 0.091 0.000 1.190 20 D CA 0.209 54.257 54.000 0.081 0.000 0.867 20 D CB 1.932 42.757 40.800 0.042 0.000 1.050 20 D HN 0.607 nan 8.370 nan 0.000 0.491 21 S N 2.765 118.549 115.700 0.140 0.000 2.341 21 S HA -0.117 4.353 4.470 -0.000 0.000 0.204 21 S C 0.448 175.145 174.600 0.161 0.000 1.038 21 S CA 0.320 58.600 58.200 0.133 0.000 1.013 21 S CB -0.162 63.116 63.200 0.130 0.000 0.994 21 S HN 0.569 nan 8.310 nan 0.000 0.430 22 Y N 1.072 121.437 120.300 0.108 0.000 2.377 22 Y HA 0.489 5.038 4.550 -0.000 0.000 0.330 22 Y C 0.443 176.453 175.900 0.183 0.000 1.108 22 Y CA -0.024 58.163 58.100 0.146 0.000 1.308 22 Y CB 0.854 39.421 38.460 0.179 0.000 1.216 22 Y HN 0.251 nan 8.280 nan 0.000 0.518 23 A N 5.385 127.899 122.820 -0.510 0.000 1.937 23 A HA 0.305 4.625 4.320 -0.000 0.000 0.198 23 A C -1.805 175.503 177.584 -0.461 0.000 1.635 23 A CA -0.066 51.763 52.037 -0.347 0.000 1.111 23 A CB -0.786 18.120 19.000 -0.156 0.000 1.165 23 A HN 0.619 nan 8.150 nan 0.000 0.460 24 P HA 0.168 nan 4.420 nan 0.000 0.226 24 P C -0.183 176.956 177.300 -0.269 0.000 1.758 24 P CA -0.127 62.769 63.100 -0.340 0.000 0.896 24 P CB -0.643 30.937 31.700 -0.199 0.000 1.784 25 R N 1.055 121.409 120.500 -0.243 0.000 3.247 25 R HA 0.419 4.759 4.340 -0.000 0.000 0.212 25 R C 0.049 176.418 176.300 0.114 0.000 1.604 25 R CA -0.135 56.120 56.100 0.258 0.000 1.279 25 R CB -0.490 30.111 30.300 0.501 0.000 1.277 25 R HN 0.191 nan 8.270 nan 0.000 0.669 26 A N 2.490 125.370 122.820 0.099 0.000 3.158 26 A HA 0.440 4.760 4.320 -0.000 0.000 0.217 26 A C 0.023 177.652 177.584 0.074 0.000 1.469 26 A CA -0.363 51.704 52.037 0.050 0.000 0.885 26 A CB 0.852 19.867 19.000 0.024 0.000 1.662 26 A HN 0.656 nan 8.150 nan 0.000 0.512 27 E N -2.378 117.861 120.200 0.065 0.000 3.353 27 E HA 0.540 4.890 4.350 -0.000 0.000 0.217 27 E C -0.465 176.176 176.600 0.069 0.000 1.242 27 E CA 0.180 56.632 56.400 0.086 0.000 1.162 27 E CB 1.015 30.788 29.700 0.122 0.000 2.813 27 E HN 0.884 nan 8.360 nan 0.000 0.550 28 A N 0.988 123.848 122.820 0.067 0.000 2.604 28 A HA 0.412 4.732 4.320 -0.000 0.000 0.295 28 A C -1.612 175.977 177.584 0.009 0.000 1.067 28 A CA -0.529 51.530 52.037 0.037 0.000 0.683 28 A CB 1.641 20.667 19.000 0.044 0.000 1.281 28 A HN 0.204 nan 8.150 nan 0.000 0.407 29 E N 0.979 121.165 120.200 -0.024 0.000 2.290 29 E HA 0.409 4.759 4.350 -0.000 0.000 0.277 29 E C -0.697 175.871 176.600 -0.053 0.000 1.035 29 E CA 0.007 56.371 56.400 -0.059 0.000 0.873 29 E CB 0.479 30.152 29.700 -0.046 0.000 1.029 29 E HN 0.440 nan 8.360 nan 0.000 0.419 30 K N 2.493 122.859 120.400 -0.057 0.000 2.324 30 K HA 0.242 4.562 4.320 -0.000 0.000 0.253 30 K C -0.554 175.871 176.600 -0.291 0.000 0.932 30 K CA -0.782 55.414 56.287 -0.152 0.000 0.799 30 K CB 2.077 34.525 32.500 -0.087 0.000 1.154 30 K HN 0.349 nan 8.250 nan 0.000 0.425 31 T N 1.797 116.096 114.554 -0.424 0.000 2.897 31 T HA 0.506 4.856 4.350 -0.000 0.000 0.294 31 T C -1.112 173.169 174.700 -0.699 0.000 1.004 31 T CA -0.204 61.675 62.100 -0.369 0.000 1.106 31 T CB 0.050 68.782 68.868 -0.227 0.000 0.949 31 T HN 0.332 nan 8.240 nan 0.000 0.520 32 F N 2.671 122.504 119.950 -0.195 0.000 2.562 32 F HA 0.318 4.845 4.527 -0.000 0.000 0.319 32 F C 0.601 176.130 175.800 -0.452 0.000 1.154 32 F CA -1.062 56.765 58.000 -0.289 0.000 0.931 32 F CB 1.922 40.735 39.000 -0.311 0.000 1.198 32 F HN 0.590 nan 8.300 nan 0.000 0.444 33 S N 2.899 118.525 115.700 -0.124 0.000 2.700 33 S HA 0.274 4.744 4.470 -0.000 0.000 0.321 33 S C -0.569 173.947 174.600 -0.141 0.000 1.161 33 S CA -0.589 57.539 58.200 -0.121 0.000 1.078 33 S CB -0.788 62.391 63.200 -0.035 0.000 1.302 33 S HN 0.352 nan 8.310 nan 0.000 0.540 34 Y N 3.352 123.536 120.300 -0.194 0.000 2.702 34 Y HA 0.221 4.771 4.550 -0.000 0.000 0.336 34 Y C -1.543 174.078 175.900 -0.465 0.000 1.235 34 Y CA -2.157 55.587 58.100 -0.594 0.000 1.492 34 Y CB -0.457 37.208 38.460 -1.326 0.000 1.308 34 Y HN 0.488 nan 8.280 nan 0.000 0.589 35 P HA -0.006 nan 4.420 nan 0.000 0.267 35 P C -0.426 176.908 177.300 0.056 0.000 1.209 35 P CA -0.305 62.688 63.100 -0.179 0.000 0.763 35 P CB 0.690 32.413 31.700 0.040 0.000 0.816 36 L N 3.575 124.916 121.223 0.196 0.000 2.513 36 L HA -0.012 4.327 4.340 -0.000 0.000 0.272 36 L C 1.119 178.043 176.870 0.091 0.000 1.187 36 L CA 0.770 55.812 54.840 0.338 0.000 0.895 36 L CB -0.450 41.773 42.059 0.273 0.000 1.147 36 L HN 0.297 nan 8.230 nan 0.000 0.483 37 D N 4.588 125.022 120.400 0.057 0.000 2.400 37 D HA 0.132 4.772 4.640 -0.000 0.000 0.243 37 D C -0.494 175.800 176.300 -0.010 0.000 1.184 37 D CA 0.314 54.330 54.000 0.027 0.000 0.853 37 D CB -0.312 40.506 40.800 0.030 0.000 0.944 37 D HN 0.412 nan 8.370 nan 0.000 0.501 38 L N 0.051 121.259 121.223 -0.025 0.000 2.388 38 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 38 L C -0.926 175.948 176.870 0.006 0.000 0.998 38 L CA -1.190 53.621 54.840 -0.048 0.000 0.817 38 L CB 2.183 44.143 42.059 -0.166 0.000 1.338 38 L HN -0.244 nan 8.230 nan 0.000 0.414 39 L N 3.348 124.601 121.223 0.050 0.000 2.287 39 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 39 L C -0.457 176.433 176.870 0.032 0.000 1.022 39 L CA -0.077 54.797 54.840 0.056 0.000 0.814 39 L CB 1.376 43.500 42.059 0.107 0.000 1.217 39 L HN 0.373 nan 8.230 nan 0.000 0.420 40 L N 4.102 125.335 121.223 0.016 0.000 2.334 40 L HA 0.685 5.025 4.340 -0.000 0.000 0.273 40 L C -0.472 176.410 176.870 0.020 0.000 1.013 40 L CA -0.922 53.929 54.840 0.019 0.000 0.816 40 L CB 1.882 43.956 42.059 0.025 0.000 1.278 40 L HN 0.563 nan 8.230 nan 0.000 0.431 41 K N 2.097 122.514 120.400 0.028 0.000 2.464 41 K HA 0.646 4.966 4.320 -0.000 0.000 0.253 41 K C -1.360 175.270 176.600 0.051 0.000 0.933 41 K CA -0.691 55.615 56.287 0.032 0.000 0.801 41 K CB 1.808 34.325 32.500 0.028 0.000 1.271 41 K HN 0.395 nan 8.250 nan 0.000 0.430 42 L N 3.820 125.069 121.223 0.043 0.000 2.315 42 L HA 0.247 4.587 4.340 -0.000 0.000 0.283 42 L C -0.172 176.760 176.870 0.102 0.000 1.089 42 L CA -0.319 54.549 54.840 0.047 0.000 0.833 42 L CB 0.292 42.354 42.059 0.005 0.000 1.170 42 L HN 0.688 nan 8.230 nan 0.000 0.442 43 H N 4.599 123.668 119.070 -0.003 0.000 2.727 43 H HA 0.067 4.623 4.556 -0.000 0.000 0.330 43 H C -0.641 174.685 175.328 -0.004 0.000 0.986 43 H CA -0.543 55.503 56.048 -0.003 0.000 1.251 43 H CB 1.254 31.016 29.762 -0.000 0.000 1.493 43 H HN 0.709 nan 8.280 nan 0.000 0.515 44 D N 4.812 124.982 120.400 -0.384 0.000 2.735 44 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 44 D C 0.029 176.243 176.300 -0.142 0.000 1.175 44 D CA 1.463 55.275 54.000 -0.313 0.000 0.683 44 D CB -0.494 40.025 40.800 -0.468 0.000 1.008 44 D HN 0.829 nan 8.370 nan 0.000 0.416 45 E N -2.112 118.043 120.200 -0.075 0.000 3.286 45 E HA -0.278 4.072 4.350 -0.000 0.000 0.292 45 E C -0.024 176.571 176.600 -0.009 0.000 0.928 45 E CA 1.204 57.589 56.400 -0.025 0.000 0.982 45 E CB -1.382 28.310 29.700 -0.012 0.000 1.500 45 E HN 0.699 nan 8.360 nan 0.000 0.441 46 R N -0.263 120.233 120.500 -0.006 0.000 2.628 46 R HA 0.568 4.908 4.340 -0.000 0.000 0.288 46 R C -0.298 176.029 176.300 0.045 0.000 0.980 46 R CA -0.804 55.310 56.100 0.022 0.000 0.891 46 R CB 2.082 32.399 30.300 0.029 0.000 1.188 46 R HN -0.154 nan 8.270 nan 0.000 0.450 47 V N 4.676 124.618 119.914 0.046 0.000 2.339 47 V HA 0.193 4.313 4.120 -0.000 0.000 0.261 47 V C -0.339 175.805 176.094 0.082 0.000 1.058 47 V CA -0.410 61.925 62.300 0.057 0.000 0.897 47 V CB 0.413 32.266 31.823 0.050 0.000 1.052 47 V HN 0.429 nan 8.190 nan 0.000 0.480 48 L N 4.993 126.263 121.223 0.079 0.000 2.352 48 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 48 L C 0.173 177.071 176.870 0.047 0.000 1.034 48 L CA -0.341 54.544 54.840 0.075 0.000 0.806 48 L CB 1.876 43.977 42.059 0.069 0.000 1.244 48 L HN 0.319 nan 8.230 nan 0.000 0.447 49 V N 2.857 122.786 119.914 0.024 0.000 2.415 49 V HA 0.223 4.343 4.120 -0.000 0.000 0.267 49 V C 1.065 177.145 176.094 -0.024 0.000 1.042 49 V CA 0.402 62.680 62.300 -0.037 0.000 1.000 49 V CB 0.366 32.107 31.823 -0.137 0.000 1.015 49 V HN 0.997 nan 8.190 nan 0.000 0.478 50 A N 5.321 128.145 122.820 0.008 0.000 1.878 50 A HA 0.243 4.563 4.320 -0.000 0.000 0.213 50 A C 0.534 178.181 177.584 0.106 0.000 1.192 50 A CA 0.983 53.044 52.037 0.040 0.000 0.619 50 A CB 0.113 19.142 19.000 0.049 0.000 0.837 50 A HN 0.665 nan 8.150 nan 0.000 0.446 51 F N -2.097 117.808 119.950 -0.075 0.000 2.619 51 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 51 F C -0.144 175.600 175.800 -0.092 0.000 1.097 51 F CA 0.340 58.294 58.000 -0.076 0.000 0.953 51 F CB 1.688 40.653 39.000 -0.058 0.000 1.287 51 F HN 0.790 nan 8.300 nan 0.000 0.446 52 G N 4.151 112.381 108.800 -0.950 0.000 3.069 52 G HA2 0.020 3.980 3.960 -0.000 0.000 0.686 52 G HA3 0.020 3.980 3.960 -0.000 0.000 0.686 52 G C -1.595 173.029 174.900 -0.460 0.000 1.161 52 G CA -0.754 43.976 45.100 -0.617 0.000 0.804 52 G HN 0.860 nan 8.290 nan 0.000 0.608 53 Q N 1.339 120.906 119.800 -0.389 0.000 2.851 53 Q HA 0.261 4.601 4.340 -0.000 0.000 0.331 53 Q C 0.912 176.797 176.000 -0.192 0.000 0.979 53 Q CA -0.653 54.979 55.803 -0.286 0.000 0.955 53 Q CB 0.382 28.964 28.738 -0.260 0.000 1.298 53 Q HN 0.718 nan 8.270 nan 0.000 0.432 54 R N 0.839 121.237 120.500 -0.171 0.000 2.774 54 R HA 0.015 4.355 4.340 -0.000 0.000 0.269 54 R C -0.616 175.665 176.300 -0.031 0.000 1.068 54 R CA -0.229 55.830 56.100 -0.069 0.000 1.180 54 R CB 0.560 30.850 30.300 -0.017 0.000 1.077 54 R HN 0.302 nan 8.270 nan 0.000 0.513 55 D N 1.652 122.067 120.400 0.025 0.000 2.518 55 D HA 0.049 4.689 4.640 -0.000 0.000 0.270 55 D C 0.991 177.323 176.300 0.054 0.000 1.338 55 D CA 1.759 55.776 54.000 0.028 0.000 0.983 55 D CB 0.291 41.112 40.800 0.034 0.000 1.126 55 D HN 0.777 nan 8.370 nan 0.000 0.543 56 G N 2.075 110.885 108.800 0.016 0.000 2.313 56 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 56 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 56 G C 0.351 175.239 174.900 -0.021 0.000 1.023 56 G CA -0.399 44.726 45.100 0.041 0.000 0.626 56 G HN 0.483 nan 8.290 nan 0.000 0.503 57 I N 2.156 122.656 120.570 -0.118 0.000 2.336 57 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 57 I C 0.798 176.643 176.117 -0.453 0.000 0.991 57 I CA -0.708 60.392 61.300 -0.335 0.000 1.227 57 I CB 1.421 39.146 38.000 -0.458 0.000 1.366 57 I HN 0.048 nan 8.210 nan 0.000 0.466 58 R N 3.888 123.944 120.500 -0.741 0.000 2.596 58 R HA 0.586 4.926 4.340 -0.000 0.000 0.267 58 R C -0.539 175.509 176.300 -0.420 0.000 1.026 58 R CA -0.950 54.837 56.100 -0.521 0.000 1.087 58 R CB 1.972 32.002 30.300 -0.450 0.000 1.132 58 R HN 0.556 nan 8.270 nan 0.000 0.531 59 V N 0.171 119.929 119.914 -0.261 0.000 2.715 59 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 59 V C 0.902 176.948 176.094 -0.081 0.000 1.054 59 V CA 1.133 63.338 62.300 -0.160 0.000 1.077 59 V CB 0.604 32.353 31.823 -0.123 0.000 0.972 59 V HN 1.026 nan 8.190 nan 0.000 0.484 60 G N 3.529 112.318 108.800 -0.017 0.000 2.254 60 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 60 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 60 G C 0.108 175.094 174.900 0.145 0.000 1.003 60 G CA 0.291 45.419 45.100 0.047 0.000 0.622 60 G HN 1.233 nan 8.290 nan 0.000 0.507 61 H N 1.597 120.647 119.070 -0.032 0.000 2.897 61 H HA 0.604 5.160 4.556 -0.000 0.000 0.347 61 H C 0.834 176.189 175.328 0.045 0.000 1.068 61 H CA 0.843 56.893 56.048 0.003 0.000 1.426 61 H CB 1.117 30.847 29.762 -0.054 0.000 1.410 61 H HN 0.707 nan 8.280 nan 0.000 0.597 62 A N 3.253 126.157 122.820 0.140 0.000 2.294 62 A HA 0.530 4.850 4.320 -0.000 0.000 0.330 62 A C -0.500 177.209 177.584 0.208 0.000 1.133 62 A CA -0.760 51.359 52.037 0.135 0.000 0.836 62 A CB 0.885 19.927 19.000 0.070 0.000 1.190 62 A HN 0.498 nan 8.150 nan 0.000 0.492 63 V N 2.196 122.223 119.914 0.187 0.000 2.461 63 V HA 0.192 4.312 4.120 -0.000 0.000 0.275 63 V C 0.681 176.808 176.094 0.056 0.000 1.047 63 V CA 0.203 62.598 62.300 0.159 0.000 0.955 63 V CB 0.768 32.678 31.823 0.146 0.000 0.988 63 V HN 0.805 nan 8.190 nan 0.000 0.471 64 L N 3.736 124.961 121.223 0.004 0.000 2.749 64 L HA 0.669 5.009 4.340 -0.000 0.000 0.242 64 L C 0.639 177.490 176.870 -0.033 0.000 1.103 64 L CA 0.422 55.253 54.840 -0.015 0.000 0.906 64 L CB 0.419 42.465 42.059 -0.021 0.000 1.228 64 L HN 0.728 nan 8.230 nan 0.000 0.517 65 A N 0.509 123.297 122.820 -0.053 0.000 2.597 65 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 65 A C -1.656 175.896 177.584 -0.053 0.000 1.057 65 A CA -0.340 51.668 52.037 -0.049 0.000 0.674 65 A CB 1.247 20.219 19.000 -0.047 0.000 1.278 65 A HN 0.023 nan 8.150 nan 0.000 0.416 66 I N 1.926 122.481 120.570 -0.026 0.000 2.468 66 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 66 I C 0.128 176.263 176.117 0.030 0.000 1.039 66 I CA -0.619 60.692 61.300 0.018 0.000 1.074 66 I CB 1.828 39.865 38.000 0.061 0.000 1.228 66 I HN 0.713 nan 8.210 nan 0.000 0.436 67 N N 4.546 123.270 118.700 0.039 0.000 2.765 67 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 67 N C 0.818 176.341 175.510 0.021 0.000 1.063 67 N CA 1.696 54.772 53.050 0.043 0.000 0.862 67 N CB -0.833 37.706 38.487 0.087 0.000 1.145 67 N HN 1.161 nan 8.380 nan 0.000 0.581 68 G N -0.799 108.003 108.800 0.003 0.000 2.796 68 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.198 68 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.198 68 G C -0.005 174.887 174.900 -0.012 0.000 1.062 68 G CA 0.042 45.140 45.100 -0.003 0.000 0.752 68 G HN 0.266 nan 8.290 nan 0.000 0.487 69 M N 3.296 122.887 119.600 -0.015 0.000 2.921 69 M HA 0.332 4.812 4.480 -0.000 0.000 0.319 69 M C -0.430 175.847 176.300 -0.039 0.000 1.710 69 M CA 0.136 55.416 55.300 -0.034 0.000 1.471 69 M CB -0.252 32.309 32.600 -0.065 0.000 1.832 69 M HN 0.088 nan 8.290 nan 0.000 0.467 70 D N 2.515 122.897 120.400 -0.030 0.000 2.488 70 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 70 D C -0.368 175.916 176.300 -0.026 0.000 1.138 70 D CA 0.140 54.124 54.000 -0.028 0.000 0.873 70 D CB 0.807 41.593 40.800 -0.024 0.000 1.183 70 D HN 0.291 nan 8.370 nan 0.000 0.458 71 V N 4.633 124.534 119.914 -0.021 0.000 2.421 71 V HA -0.002 4.118 4.120 -0.000 0.000 0.271 71 V C 0.588 176.687 176.094 0.008 0.000 1.031 71 V CA -0.347 61.948 62.300 -0.008 0.000 1.032 71 V CB 0.082 31.903 31.823 -0.003 0.000 1.009 71 V HN 0.384 nan 8.190 nan 0.000 0.477 72 N N 5.567 124.285 118.700 0.030 0.000 2.895 72 N HA 0.279 5.019 4.740 -0.000 0.000 0.277 72 N C 1.119 176.682 175.510 0.087 0.000 1.185 72 N CA 0.906 53.983 53.050 0.044 0.000 1.106 72 N CB 0.781 39.290 38.487 0.037 0.000 1.422 72 N HN 0.963 nan 8.380 nan 0.000 0.521 73 G N 2.710 111.541 108.800 0.052 0.000 2.846 73 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.317 73 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.317 73 G C 0.761 175.688 174.900 0.045 0.000 1.210 73 G CA 0.660 45.792 45.100 0.053 0.000 0.972 73 G HN 0.643 nan 8.290 nan 0.000 0.567 74 R N -0.193 120.341 120.500 0.056 0.000 2.432 74 R HA 0.584 4.924 4.340 -0.000 0.000 0.260 74 R C 0.082 176.243 176.300 -0.232 0.000 0.935 74 R CA -0.179 55.873 56.100 -0.081 0.000 1.080 74 R CB 0.113 30.328 30.300 -0.142 0.000 1.155 74 R HN 0.456 nan 8.270 nan 0.000 0.531 75 Y N 0.742 121.026 120.300 -0.027 0.000 2.549 75 Y HA 0.347 4.897 4.550 -0.000 0.000 0.339 75 Y C 0.872 176.728 175.900 -0.072 0.000 1.053 75 Y CA -0.863 57.211 58.100 -0.044 0.000 1.105 75 Y CB 1.837 40.274 38.460 -0.038 0.000 1.258 75 Y HN 0.032 nan 8.280 nan 0.000 0.478 76 T N -1.921 112.659 114.554 0.044 0.000 2.810 76 T HA 0.467 4.816 4.350 -0.000 0.000 0.277 76 T C 1.153 175.839 174.700 -0.023 0.000 0.973 76 T CA -0.203 61.856 62.100 -0.068 0.000 0.949 76 T CB 1.109 69.821 68.868 -0.259 0.000 1.075 76 T HN 0.753 nan 8.240 nan 0.000 0.537 77 A N -0.326 122.462 122.820 -0.054 0.000 2.209 77 A HA 0.058 4.378 4.320 -0.000 0.000 0.212 77 A C 1.805 179.367 177.584 -0.036 0.000 1.158 77 A CA 1.181 53.196 52.037 -0.036 0.000 0.742 77 A CB -0.859 18.120 19.000 -0.035 0.000 0.790 77 A HN 0.878 nan 8.150 nan 0.000 0.472 78 D N -1.604 118.764 120.400 -0.053 0.000 2.339 78 D HA 0.219 4.859 4.640 -0.000 0.000 0.217 78 D C 1.430 177.728 176.300 -0.004 0.000 1.050 78 D CA 0.995 54.975 54.000 -0.033 0.000 0.856 78 D CB -0.035 40.735 40.800 -0.050 0.000 0.922 78 D HN 0.456 nan 8.370 nan 0.000 0.518 79 G N 0.775 109.584 108.800 0.015 0.000 2.234 79 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 79 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 79 G C 0.426 175.444 174.900 0.197 0.000 0.987 79 G CA 0.430 45.568 45.100 0.064 0.000 0.625 79 G HN 0.430 nan 8.290 nan 0.000 0.532 80 K N 1.300 121.759 120.400 0.098 0.000 2.295 80 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 80 K C 0.315 176.940 176.600 0.042 0.000 1.011 80 K CA -0.220 56.120 56.287 0.088 0.000 0.953 80 K CB 0.762 33.292 32.500 0.050 0.000 0.956 80 K HN 0.445 nan 8.250 nan 0.000 0.477 81 E N 1.242 121.435 120.200 -0.011 0.000 2.344 81 E HA -0.029 4.321 4.350 -0.000 0.000 0.270 81 E C 0.824 177.387 176.600 -0.061 0.000 1.021 81 E CA -0.363 55.929 56.400 -0.180 0.000 0.887 81 E CB 0.945 30.529 29.700 -0.194 0.000 0.997 81 E HN 0.294 nan 8.360 nan 0.000 0.429 82 V N 4.050 123.906 119.914 -0.097 0.000 2.453 82 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 82 V C 1.999 178.131 176.094 0.063 0.000 1.048 82 V CA 1.336 63.640 62.300 0.006 0.000 1.049 82 V CB -0.436 31.376 31.823 -0.018 0.000 0.672 82 V HN 0.681 nan 8.190 nan 0.000 0.457 83 L N -0.254 120.969 121.223 -0.001 0.000 2.141 83 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 83 L C 2.465 179.341 176.870 0.010 0.000 1.094 83 L CA 1.450 56.291 54.840 0.001 0.000 0.763 83 L CB -0.443 41.601 42.059 -0.024 0.000 0.908 83 L HN 0.401 nan 8.230 nan 0.000 0.437 84 E N -1.346 118.869 120.200 0.025 0.000 2.299 84 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 84 E C 1.728 178.369 176.600 0.069 0.000 0.998 84 E CA 0.477 56.896 56.400 0.032 0.000 0.851 84 E CB 0.139 29.855 29.700 0.028 0.000 0.795 84 E HN 0.419 nan 8.360 nan 0.000 0.492 85 Y N 0.645 120.932 120.300 -0.021 0.000 2.286 85 Y HA -0.010 4.540 4.550 -0.000 0.000 0.293 85 Y C 1.704 177.604 175.900 0.000 0.000 1.124 85 Y CA 1.010 59.112 58.100 0.003 0.000 1.178 85 Y CB 0.266 38.736 38.460 0.016 0.000 1.010 85 Y HN -0.072 nan 8.280 nan 0.000 0.536 86 L N -1.199 120.059 121.223 0.058 0.000 2.509 86 L HA 0.134 4.474 4.340 -0.000 0.000 0.222 86 L C 2.257 178.956 176.870 -0.284 0.000 1.123 86 L CA 0.772 55.530 54.840 -0.136 0.000 0.856 86 L CB -0.265 41.761 42.059 -0.054 0.000 0.985 86 L HN 0.280 nan 8.230 nan 0.000 0.456 87 G N -0.900 107.829 108.800 -0.119 0.000 2.939 87 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.210 87 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.210 87 G C 0.517 175.408 174.900 -0.016 0.000 1.160 87 G CA -0.293 44.768 45.100 -0.065 0.000 0.770 87 G HN 0.246 nan 8.290 nan 0.000 0.543 88 N N 1.700 120.364 118.700 -0.060 0.000 2.438 88 N HA 0.132 4.872 4.740 -0.000 0.000 0.267 88 N C -0.682 174.771 175.510 -0.095 0.000 1.222 88 N CA -1.713 51.280 53.050 -0.096 0.000 0.930 88 N CB 1.616 39.996 38.487 -0.178 0.000 1.083 88 N HN -0.059 nan 8.380 nan 0.000 0.476 89 P HA -0.154 nan 4.420 nan 0.000 0.217 89 P C 0.780 177.821 177.300 -0.432 0.000 1.150 89 P CA 1.121 63.860 63.100 -0.603 0.000 0.832 89 P CB 0.043 31.470 31.700 -0.455 0.000 0.787 90 A N 0.559 123.253 122.820 -0.210 0.000 1.851 90 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 90 A C 1.825 179.381 177.584 -0.046 0.000 1.195 90 A CA 1.808 53.773 52.037 -0.119 0.000 0.622 90 A CB -1.660 17.287 19.000 -0.088 0.000 0.831 90 A HN 0.187 nan 8.150 nan 0.000 0.444 91 N N -0.615 118.049 118.700 -0.061 0.000 3.245 91 N HA 0.179 4.919 4.740 -0.000 0.000 0.296 91 N C 0.216 175.861 175.510 0.225 0.000 1.254 91 N CA -0.084 52.965 53.050 -0.001 0.000 1.190 91 N CB -0.664 37.693 38.487 -0.215 0.000 1.460 91 N HN 0.587 nan 8.380 nan 0.000 0.538 92 Y N 0.811 121.172 120.300 0.101 0.000 2.176 92 Y HA 0.094 4.644 4.550 -0.000 0.000 0.291 92 Y C -1.014 175.069 175.900 0.306 0.000 1.122 92 Y CA -0.291 57.992 58.100 0.307 0.000 1.128 92 Y CB -0.078 38.499 38.460 0.195 0.000 1.005 92 Y HN 0.306 nan 8.280 nan 0.000 0.509 93 P HA 0.057 nan 4.420 nan 0.000 0.274 93 P C -1.002 176.336 177.300 0.063 0.000 1.291 93 P CA 0.695 63.831 63.100 0.058 0.000 0.815 93 P CB 0.865 32.599 31.700 0.056 0.000 0.897 94 V N 0.818 120.729 119.914 -0.005 0.000 3.040 94 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 94 V C -0.160 175.968 176.094 0.056 0.000 1.115 94 V CA -1.020 61.336 62.300 0.094 0.000 0.998 94 V CB 2.063 34.049 31.823 0.272 0.000 1.042 94 V HN 0.292 nan 8.190 nan 0.000 0.433 95 S N 2.300 118.046 115.700 0.077 0.000 2.449 95 S HA 0.815 5.285 4.470 -0.000 0.000 0.310 95 S C -0.536 174.086 174.600 0.038 0.000 1.096 95 S CA -0.371 57.853 58.200 0.040 0.000 1.095 95 S CB 0.834 64.034 63.200 0.000 0.000 1.007 95 S HN 0.636 nan 8.310 nan 0.000 0.474 96 I N 2.722 123.285 120.570 -0.012 0.000 2.545 96 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 96 I C -0.174 175.599 176.117 -0.573 0.000 1.040 96 I CA -0.731 60.427 61.300 -0.237 0.000 1.068 96 I CB 2.005 39.863 38.000 -0.236 0.000 1.251 96 I HN 0.311 nan 8.210 nan 0.000 0.424 97 R N 5.873 126.081 120.500 -0.487 0.000 2.215 97 R HA 0.556 4.896 4.340 -0.000 0.000 0.336 97 R C -1.476 174.574 176.300 -0.417 0.000 0.996 97 R CA -0.403 55.453 56.100 -0.406 0.000 0.847 97 R CB 0.852 31.057 30.300 -0.159 0.000 1.127 97 R HN 0.405 nan 8.270 nan 0.000 0.465 98 F N 0.236 120.234 119.950 0.080 0.000 2.508 98 F HA 0.831 5.358 4.527 -0.000 0.000 0.325 98 F C 0.707 176.453 175.800 -0.090 0.000 1.090 98 F CA -1.191 56.828 58.000 0.032 0.000 0.945 98 F CB 1.949 41.015 39.000 0.110 0.000 1.156 98 F HN 0.468 nan 8.300 nan 0.000 0.463 99 G N 0.971 109.750 108.800 -0.034 0.000 2.682 99 G HA2 0.512 4.471 3.960 -0.000 0.000 0.290 99 G HA3 0.512 4.471 3.960 -0.000 0.000 0.290 99 G C -1.680 173.022 174.900 -0.330 0.000 1.425 99 G CA -1.495 43.440 45.100 -0.274 0.000 0.807 99 G HN 0.607 nan 8.290 nan 0.000 0.482 100 R N 1.594 121.917 120.500 -0.294 0.000 2.446 100 R HA 0.199 4.539 4.340 -0.000 0.000 0.314 100 R C -1.915 174.336 176.300 -0.081 0.000 1.003 100 R CA -0.746 55.271 56.100 -0.139 0.000 1.018 100 R CB 0.304 30.563 30.300 -0.068 0.000 0.945 100 R HN 0.326 nan 8.270 nan 0.000 0.419 101 P HA 0.029 nan 4.420 nan 0.000 0.272 101 P C -0.483 176.784 177.300 -0.055 0.000 1.240 101 P CA -0.183 62.897 63.100 -0.033 0.000 0.791 101 P CB 0.698 32.398 31.700 -0.000 0.000 0.978 102 R N 0.309 120.779 120.500 -0.051 0.000 2.641 102 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 102 R C 0.151 176.413 176.300 -0.064 0.000 1.074 102 R CA -0.669 55.395 56.100 -0.060 0.000 1.133 102 R CB -0.077 30.196 30.300 -0.045 0.000 1.029 102 R HN 0.436 nan 8.270 nan 0.000 0.488 103 L N 2.300 123.474 121.223 -0.082 0.000 2.462 103 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 103 L C 1.144 177.958 176.870 -0.093 0.000 1.166 103 L CA -0.210 54.575 54.840 -0.092 0.000 0.880 103 L CB 0.331 42.319 42.059 -0.118 0.000 1.142 103 L HN 0.754 nan 8.230 nan 0.000 0.473 104 T N -1.082 113.424 114.554 -0.079 0.000 2.856 104 T HA 0.026 4.376 4.350 -0.000 0.000 0.306 104 T C 1.361 175.985 174.700 -0.126 0.000 1.062 104 T CA -0.245 61.802 62.100 -0.089 0.000 1.083 104 T CB 1.134 69.956 68.868 -0.076 0.000 0.984 104 T HN 0.751 nan 8.240 nan 0.000 0.542 105 S N 1.416 117.040 115.700 -0.127 0.000 2.368 105 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 105 S C 1.920 176.437 174.600 -0.139 0.000 1.030 105 S CA 1.375 59.481 58.200 -0.157 0.000 0.999 105 S CB -1.091 62.040 63.200 -0.115 0.000 0.844 105 S HN 0.893 nan 8.310 nan 0.000 0.459 106 N N 1.681 120.326 118.700 -0.091 0.000 2.149 106 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 106 N C 1.733 177.211 175.510 -0.053 0.000 1.019 106 N CA 1.841 54.856 53.050 -0.059 0.000 0.857 106 N CB -0.403 38.060 38.487 -0.040 0.000 0.997 106 N HN 0.663 nan 8.380 nan 0.000 0.426 107 E N -0.187 119.976 120.200 -0.061 0.000 2.072 107 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 107 E C 1.814 178.373 176.600 -0.068 0.000 0.985 107 E CA 0.875 57.249 56.400 -0.044 0.000 0.801 107 E CB 0.063 29.739 29.700 -0.040 0.000 0.750 107 E HN 0.428 nan 8.360 nan 0.000 0.452 108 K N 0.545 120.836 120.400 -0.181 0.000 2.032 108 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 108 K C 2.276 178.807 176.600 -0.115 0.000 1.048 108 K CA 0.981 57.053 56.287 -0.358 0.000 0.927 108 K CB -0.213 31.708 32.500 -0.964 0.000 0.712 108 K HN 0.157 nan 8.250 nan 0.000 0.441 109 L N 0.600 121.769 121.223 -0.090 0.000 1.994 109 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 109 L C 2.696 179.601 176.870 0.059 0.000 1.071 109 L CA 1.327 56.182 54.840 0.026 0.000 0.745 109 L CB -0.400 41.657 42.059 -0.003 0.000 0.892 109 L HN 0.249 nan 8.230 nan 0.000 0.431 110 M N -0.506 119.109 119.600 0.025 0.000 2.089 110 M HA -0.305 4.175 4.480 -0.000 0.000 0.257 110 M C 2.312 178.635 176.300 0.039 0.000 1.071 110 M CA 1.948 57.262 55.300 0.023 0.000 1.096 110 M CB -0.451 32.156 32.600 0.012 0.000 1.330 110 M HN 0.223 nan 8.290 nan 0.000 0.403 111 L N -0.678 120.593 121.223 0.080 0.000 2.083 111 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 111 L C 2.728 179.713 176.870 0.191 0.000 1.083 111 L CA 1.152 56.070 54.840 0.130 0.000 0.752 111 L CB -0.769 41.417 42.059 0.213 0.000 0.899 111 L HN 0.337 nan 8.230 nan 0.000 0.433 112 A N -0.137 122.853 122.820 0.283 0.000 1.969 112 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 112 A C 2.453 180.172 177.584 0.224 0.000 1.169 112 A CA 1.605 53.860 52.037 0.364 0.000 0.635 112 A CB -0.571 18.654 19.000 0.375 0.000 0.810 112 A HN 0.523 nan 8.150 nan 0.000 0.445 113 S N 0.434 116.194 115.700 0.100 0.000 2.469 113 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 113 S C 1.845 176.412 174.600 -0.055 0.000 0.998 113 S CA 1.401 59.624 58.200 0.037 0.000 0.957 113 S CB -0.836 62.375 63.200 0.018 0.000 0.764 113 S HN 0.763 nan 8.310 nan 0.000 0.514 114 M N -0.973 118.499 119.600 -0.214 0.000 2.562 114 M HA 0.368 4.848 4.480 -0.000 0.000 0.257 114 M C -0.491 175.495 176.300 -0.524 0.000 1.099 114 M CA 0.376 55.424 55.300 -0.420 0.000 1.099 114 M CB -0.511 31.758 32.600 -0.552 0.000 1.427 114 M HN 0.124 nan 8.290 nan 0.000 0.489 115 F N 1.000 120.955 119.950 0.007 0.000 2.422 115 F HA 0.427 4.954 4.527 -0.000 0.000 0.333 115 F C 0.748 176.535 175.800 -0.022 0.000 1.095 115 F CA -0.720 57.214 58.000 -0.111 0.000 1.038 115 F CB 0.414 39.334 39.000 -0.134 0.000 1.156 115 F HN 0.211 nan 8.300 nan 0.000 0.483 116 H N -0.552 118.684 119.070 0.275 0.000 2.921 116 H HA -0.216 4.340 4.556 0.000 0.000 0.281 116 H C 1.731 177.143 175.328 0.140 0.000 1.165 116 H CA 0.733 56.906 56.048 0.209 0.000 1.151 116 H CB -1.685 28.180 29.762 0.171 0.000 1.311 116 H HN 0.655 nan 8.280 nan 0.000 0.361 117 S N -0.394 115.393 115.700 0.145 0.000 2.423 117 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 117 S C 2.002 176.627 174.600 0.042 0.000 1.014 117 S CA 1.152 59.395 58.200 0.073 0.000 0.965 117 S CB -0.005 63.202 63.200 0.011 0.000 0.785 117 S HN 0.312 nan 8.310 nan 0.000 0.495 118 L N 0.714 121.950 121.223 0.022 0.000 1.995 118 L HA 0.406 4.746 4.340 -0.000 0.000 0.206 118 L C 0.216 177.024 176.870 -0.105 0.000 1.098 118 L CA 0.858 55.626 54.840 -0.121 0.000 0.762 118 L CB -0.870 40.998 42.059 -0.318 0.000 0.900 118 L HN 0.270 nan 8.230 nan 0.000 0.441 119 F N 1.368 121.358 119.950 0.066 0.000 2.578 119 F HA 0.297 4.824 4.527 -0.000 0.000 0.376 119 F C 1.158 176.989 175.800 0.052 0.000 1.085 119 F CA -0.112 57.924 58.000 0.060 0.000 1.260 119 F CB -0.324 38.720 39.000 0.074 0.000 1.095 119 F HN 0.271 nan 8.300 nan 0.000 0.573 120 A N 4.414 127.355 122.820 0.201 0.000 2.448 120 A HA 0.234 4.554 4.320 -0.000 0.000 0.239 120 A C 0.235 177.884 177.584 0.108 0.000 1.080 120 A CA -0.706 51.402 52.037 0.118 0.000 0.779 120 A CB 0.050 19.101 19.000 0.085 0.000 1.026 120 A HN 0.569 nan 8.150 nan 0.000 0.499 121 I N 1.392 122.001 120.570 0.064 0.000 2.792 121 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 121 I C 1.370 177.509 176.117 0.037 0.000 1.166 121 I CA 2.075 63.397 61.300 0.036 0.000 1.375 121 I CB -1.340 36.670 38.000 0.017 0.000 1.421 121 I HN 1.074 nan 8.210 nan 0.000 0.544 122 G N 4.225 113.044 108.800 0.032 0.000 2.427 122 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.193 122 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.193 122 G C 0.293 175.216 174.900 0.039 0.000 1.086 122 G CA 0.109 45.226 45.100 0.029 0.000 0.818 122 G HN 0.824 nan 8.290 nan 0.000 0.490 132 S N 0.702 116.422 115.700 0.032 0.000 2.658 132 S HA 0.494 4.964 4.470 -0.000 0.000 0.277 132 S C 1.563 176.215 174.600 0.088 0.000 1.078 132 S CA 1.169 59.380 58.200 0.019 0.000 1.124 132 S CB 0.233 63.427 63.200 -0.011 0.000 1.016 132 S HN 2.082 nan 8.310 nan 0.000 0.543 133 G N 1.542 110.439 108.800 0.161 0.000 2.153 133 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 133 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 133 G C -0.064 175.078 174.900 0.403 0.000 0.994 133 G CA 0.596 45.864 45.100 0.281 0.000 0.698 133 G HN 0.642 nan 8.290 nan 0.000 0.521 134 I N 0.550 121.276 120.570 0.259 0.000 2.362 134 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 134 I C 0.129 176.320 176.117 0.124 0.000 0.994 134 I CA -0.558 60.867 61.300 0.208 0.000 1.158 134 I CB 1.601 39.647 38.000 0.077 0.000 1.315 134 I HN 0.068 nan 8.210 nan 0.000 0.451 135 E N 7.485 127.695 120.200 0.016 0.000 2.227 135 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 135 E C -0.983 175.355 176.600 -0.436 0.000 0.907 135 E CA -0.886 55.421 56.400 -0.155 0.000 0.786 135 E CB 2.459 32.044 29.700 -0.193 0.000 1.191 135 E HN 0.487 nan 8.360 nan 0.000 0.411 136 M N 1.528 120.991 119.600 -0.230 0.000 2.531 136 M HA 0.538 5.018 4.480 -0.000 0.000 0.286 136 M C -1.697 174.641 176.300 0.063 0.000 1.232 136 M CA -1.272 53.867 55.300 -0.269 0.000 0.877 136 M CB 1.742 34.150 32.600 -0.320 0.000 1.726 136 M HN 0.398 nan 8.290 nan 0.000 0.463 137 L N 1.552 122.852 121.223 0.129 0.000 2.333 137 L HA 0.637 4.977 4.340 -0.000 0.000 0.280 137 L C -1.095 175.773 176.870 -0.003 0.000 1.004 137 L CA 0.229 55.180 54.840 0.186 0.000 0.820 137 L CB 1.742 44.040 42.059 0.399 0.000 1.247 137 L HN 0.931 nan 8.230 nan 0.000 0.416 138 E N 3.006 123.152 120.200 -0.090 0.000 2.210 138 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 138 E C -1.055 175.382 176.600 -0.271 0.000 0.883 138 E CA -0.391 55.895 56.400 -0.190 0.000 0.761 138 E CB 1.532 31.163 29.700 -0.116 0.000 1.156 138 E HN 0.822 nan 8.360 nan 0.000 0.412 139 T N 0.379 114.657 114.554 -0.459 0.000 2.718 139 T HA 0.279 4.629 4.350 -0.000 0.000 0.267 139 T C 0.425 174.979 174.700 -0.243 0.000 0.957 139 T CA -0.349 61.515 62.100 -0.393 0.000 1.025 139 T CB 0.579 69.082 68.868 -0.608 0.000 1.355 139 T HN 0.249 nan 8.240 nan 0.000 0.572 140 D N 0.976 121.282 120.400 -0.157 0.000 2.144 140 D HA 0.022 4.662 4.640 -0.000 0.000 0.200 140 D C 2.114 178.400 176.300 -0.023 0.000 0.978 140 D CA 2.033 55.995 54.000 -0.063 0.000 0.833 140 D CB -0.406 40.380 40.800 -0.024 0.000 0.961 140 D HN 0.802 nan 8.370 nan 0.000 0.470 141 T N -2.601 111.938 114.554 -0.024 0.000 3.014 141 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 141 T C 0.353 175.215 174.700 0.270 0.000 1.060 141 T CA -0.343 61.831 62.100 0.124 0.000 1.040 141 T CB -0.161 68.814 68.868 0.179 0.000 0.971 141 T HN 0.217 nan 8.240 nan 0.000 0.497 142 F N -1.107 118.904 119.950 0.101 0.000 2.713 142 F HA 0.783 5.310 4.527 -0.000 0.000 0.311 142 F C -1.489 174.385 175.800 0.124 0.000 1.141 142 F CA -1.641 56.458 58.000 0.164 0.000 0.939 142 F CB 1.692 40.759 39.000 0.112 0.000 1.325 142 F HN -0.165 nan 8.300 nan 0.000 0.453 143 K N 2.705 123.318 120.400 0.354 0.000 2.471 143 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 143 K C -2.189 174.558 176.600 0.243 0.000 0.938 143 K CA -0.764 55.612 56.287 0.150 0.000 0.796 143 K CB 2.239 34.760 32.500 0.034 0.000 1.161 143 K HN 0.948 nan 8.250 nan 0.000 0.425 144 L N 5.350 126.669 121.223 0.160 0.000 2.296 144 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 144 L C -0.976 175.769 176.870 -0.208 0.000 1.023 144 L CA -0.584 54.350 54.840 0.157 0.000 0.812 144 L CB 0.695 42.968 42.059 0.357 0.000 1.223 144 L HN 0.734 nan 8.230 nan 0.000 0.421 145 H N 4.217 123.260 119.070 -0.044 0.000 2.481 145 H HA 0.273 4.829 4.556 -0.000 0.000 0.333 145 H C -1.076 174.141 175.328 -0.184 0.000 1.066 145 H CA -0.562 55.405 56.048 -0.136 0.000 1.209 145 H CB 2.066 31.798 29.762 -0.050 0.000 1.445 145 H HN 0.571 nan 8.280 nan 0.000 0.488 146 C N 6.022 125.204 119.300 -0.196 0.000 2.344 146 C HA 0.300 4.760 4.460 -0.000 0.000 0.326 146 C C -0.963 174.163 174.990 0.227 0.000 1.201 146 C CA -0.657 58.314 59.018 -0.078 0.000 1.410 146 C CB -0.959 26.589 27.740 -0.320 0.000 2.070 146 C HN 0.775 nan 8.230 nan 0.000 0.445 147 Y N 5.172 125.518 120.300 0.077 0.000 2.331 147 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 147 Y C -0.102 175.757 175.900 -0.067 0.000 0.976 147 Y CA -0.202 57.924 58.100 0.045 0.000 1.137 147 Y CB 0.775 39.264 38.460 0.049 0.000 1.172 147 Y HN 0.770 nan 8.280 nan 0.000 0.478 148 Q N 4.899 124.394 119.800 -0.509 0.000 2.307 148 Q HA 0.359 4.699 4.340 -0.000 0.000 0.262 148 Q C -0.249 175.269 176.000 -0.802 0.000 0.961 148 Q CA -0.684 54.682 55.803 -0.730 0.000 0.882 148 Q CB 1.171 29.346 28.738 -0.938 0.000 1.264 148 Q HN 0.892 nan 8.270 nan 0.000 0.446 149 T N -0.036 114.045 114.554 -0.790 0.000 2.788 149 T HA 0.110 4.460 4.350 -0.000 0.000 0.280 149 T C 1.201 175.725 174.700 -0.294 0.000 0.984 149 T CA -0.726 60.975 62.100 -0.664 0.000 0.972 149 T CB 0.510 68.929 68.868 -0.748 0.000 1.039 149 T HN 0.589 nan 8.240 nan 0.000 0.530 150 L N 1.172 122.316 121.223 -0.131 0.000 2.043 150 L HA -0.029 4.310 4.340 -0.000 0.000 0.212 150 L C 2.331 179.182 176.870 -0.032 0.000 1.075 150 L CA 2.588 57.410 54.840 -0.030 0.000 0.752 150 L CB -0.924 41.166 42.059 0.052 0.000 0.891 150 L HN 1.073 nan 8.230 nan 0.000 0.432 151 T N -3.962 110.573 114.554 -0.033 0.000 3.258 151 T HA 0.485 4.835 4.350 -0.000 0.000 0.263 151 T C 1.136 175.803 174.700 -0.055 0.000 0.983 151 T CA 0.049 62.141 62.100 -0.013 0.000 0.907 151 T CB -0.135 68.757 68.868 0.040 0.000 1.096 151 T HN 0.585 nan 8.240 nan 0.000 0.556 152 G N 1.679 110.412 108.800 -0.111 0.000 2.179 152 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 152 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 152 G C 0.033 174.821 174.900 -0.187 0.000 0.977 152 G CA 0.021 45.046 45.100 -0.125 0.000 0.641 152 G HN 0.715 nan 8.290 nan 0.000 0.533 153 I N 0.727 121.141 120.570 -0.260 0.000 2.556 153 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 153 I C 0.727 176.528 176.117 -0.527 0.000 1.114 153 I CA 0.247 61.302 61.300 -0.409 0.000 1.418 153 I CB 0.815 38.511 38.000 -0.506 0.000 1.394 153 I HN -0.051 nan 8.210 nan 0.000 0.552 154 K N 6.221 126.325 120.400 -0.492 0.000 2.235 154 K HA 0.500 4.820 4.320 -0.000 0.000 0.266 154 K C -1.254 175.025 176.600 -0.536 0.000 0.980 154 K CA -0.449 55.610 56.287 -0.379 0.000 0.849 154 K CB 1.242 33.669 32.500 -0.123 0.000 1.098 154 K HN 0.289 nan 8.250 nan 0.000 0.445 155 F N 2.276 122.133 119.950 -0.156 0.000 2.411 155 F HA 0.334 4.861 4.527 -0.000 0.000 0.352 155 F C -0.002 175.736 175.800 -0.103 0.000 1.123 155 F CA -0.955 56.991 58.000 -0.090 0.000 1.044 155 F CB 1.358 40.358 39.000 0.001 0.000 1.135 155 F HN 0.037 nan 8.300 nan 0.000 0.461 156 V N 4.185 124.024 119.914 -0.126 0.000 2.604 156 V HA 0.663 4.783 4.120 -0.000 0.000 0.305 156 V C -0.645 175.321 176.094 -0.213 0.000 1.043 156 V CA -0.869 61.251 62.300 -0.301 0.000 0.888 156 V CB 2.142 33.472 31.823 -0.822 0.000 0.995 156 V HN 0.476 nan 8.190 nan 0.000 0.429 157 V N 5.123 125.021 119.914 -0.026 0.000 2.577 157 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 157 V C -0.795 175.424 176.094 0.209 0.000 1.042 157 V CA -0.521 61.829 62.300 0.083 0.000 0.872 157 V CB 1.916 33.773 31.823 0.058 0.000 0.998 157 V HN 0.685 nan 8.190 nan 0.000 0.423 158 L N 4.606 125.976 121.223 0.246 0.000 2.296 158 L HA 0.943 5.283 4.340 -0.000 0.000 0.286 158 L C 0.044 177.152 176.870 0.398 0.000 1.023 158 L CA 0.286 55.332 54.840 0.344 0.000 0.812 158 L CB 1.288 43.531 42.059 0.307 0.000 1.223 158 L HN 0.885 nan 8.230 nan 0.000 0.421 159 A N 2.772 125.863 122.820 0.453 0.000 2.606 159 A HA 0.590 4.910 4.320 -0.000 0.000 0.293 159 A C -1.633 176.168 177.584 0.363 0.000 1.082 159 A CA -0.764 51.442 52.037 0.282 0.000 0.685 159 A CB 0.943 20.024 19.000 0.135 0.000 1.284 159 A HN 0.719 nan 8.150 nan 0.000 0.408 160 D N 1.378 121.882 120.400 0.173 0.000 2.449 160 D HA 0.206 4.846 4.640 -0.000 0.000 0.236 160 D C -1.947 174.451 176.300 0.162 0.000 1.149 160 D CA -1.176 52.964 54.000 0.233 0.000 0.878 160 D CB 0.012 40.869 40.800 0.095 0.000 1.198 160 D HN 0.093 nan 8.370 nan 0.000 0.446 161 P HA -0.190 nan 4.420 nan 0.000 0.218 161 P C 0.672 178.015 177.300 0.073 0.000 1.152 161 P CA 1.579 64.728 63.100 0.081 0.000 0.857 161 P CB 0.129 31.849 31.700 0.034 0.000 0.787 162 R N -1.412 119.120 120.500 0.053 0.000 2.552 162 R HA 0.168 4.508 4.340 -0.000 0.000 0.314 162 R C 0.464 176.777 176.300 0.021 0.000 1.041 162 R CA -0.276 55.844 56.100 0.033 0.000 1.076 162 R CB -0.033 30.277 30.300 0.017 0.000 1.290 162 R HN 0.164 nan 8.270 nan 0.000 0.563 163 Q N 1.596 121.415 119.800 0.031 0.000 2.293 163 Q HA 0.317 4.657 4.340 -0.000 0.000 0.263 163 Q C -0.652 175.336 176.000 -0.019 0.000 1.002 163 Q CA -0.114 55.686 55.803 -0.006 0.000 0.910 163 Q CB 1.152 29.880 28.738 -0.018 0.000 1.185 163 Q HN 0.281 nan 8.270 nan 0.000 0.401 164 A N 2.929 125.727 122.820 -0.036 0.000 2.271 164 A HA 0.641 4.961 4.320 -0.000 0.000 0.288 164 A C 1.024 178.561 177.584 -0.079 0.000 1.094 164 A CA 0.136 52.145 52.037 -0.047 0.000 0.828 164 A CB 0.154 19.132 19.000 -0.037 0.000 1.091 164 A HN 1.461 nan 8.150 nan 0.000 0.493 165 G N -0.437 108.310 108.800 -0.088 0.000 2.195 165 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 165 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 165 G C 0.759 175.572 174.900 -0.145 0.000 0.984 165 G CA 0.377 45.417 45.100 -0.101 0.000 0.633 165 G HN 0.604 nan 8.290 nan 0.000 0.525 166 I N 2.636 123.078 120.570 -0.214 0.000 2.208 166 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 166 I C 2.658 178.623 176.117 -0.254 0.000 1.097 166 I CA 2.537 63.645 61.300 -0.320 0.000 1.363 166 I CB -1.446 36.109 38.000 -0.741 0.000 1.051 166 I HN 0.509 nan 8.210 nan 0.000 0.413 167 D N 1.602 121.878 120.400 -0.207 0.000 2.106 167 D HA -0.216 4.424 4.640 -0.000 0.000 0.191 167 D C 2.113 178.301 176.300 -0.188 0.000 0.997 167 D CA 2.044 55.938 54.000 -0.176 0.000 0.834 167 D CB -0.852 39.870 40.800 -0.129 0.000 0.956 167 D HN 0.452 nan 8.370 nan 0.000 0.448 168 S N 0.112 115.723 115.700 -0.148 0.000 2.368 168 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 168 S C 1.983 176.505 174.600 -0.129 0.000 1.029 168 S CA 0.801 58.923 58.200 -0.129 0.000 0.988 168 S CB -0.873 62.267 63.200 -0.099 0.000 0.838 168 S HN 0.282 nan 8.310 nan 0.000 0.462 169 L N 1.731 122.877 121.223 -0.128 0.000 1.990 169 L HA 0.010 4.350 4.340 -0.000 0.000 0.213 169 L C 2.323 179.121 176.870 -0.120 0.000 1.072 169 L CA 1.699 56.470 54.840 -0.115 0.000 0.755 169 L CB -0.917 41.076 42.059 -0.110 0.000 0.889 169 L HN 0.380 nan 8.230 nan 0.000 0.432 170 L N -0.812 120.332 121.223 -0.133 0.000 2.079 170 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 170 L C 2.789 179.566 176.870 -0.154 0.000 1.081 170 L CA 1.467 56.240 54.840 -0.111 0.000 0.752 170 L CB -0.466 41.545 42.059 -0.079 0.000 0.896 170 L HN 0.266 nan 8.230 nan 0.000 0.433 171 R N -0.342 120.041 120.500 -0.196 0.000 2.092 171 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 171 R C 2.288 178.557 176.300 -0.051 0.000 1.119 171 R CA 1.050 57.083 56.100 -0.110 0.000 0.970 171 R CB -0.189 30.023 30.300 -0.147 0.000 0.864 171 R HN 0.069 nan 8.270 nan 0.000 0.440 172 K N 1.395 121.738 120.400 -0.095 0.000 2.097 172 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 172 K C 1.735 178.272 176.600 -0.105 0.000 1.050 172 K CA 1.278 57.511 56.287 -0.091 0.000 0.938 172 K CB -0.184 32.259 32.500 -0.094 0.000 0.718 172 K HN 0.089 nan 8.250 nan 0.000 0.442 173 I N -0.227 120.253 120.570 -0.150 0.000 2.226 173 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 173 I C 2.021 178.037 176.117 -0.168 0.000 1.100 173 I CA 1.142 62.339 61.300 -0.171 0.000 1.374 173 I CB -0.425 37.476 38.000 -0.166 0.000 1.057 173 I HN 0.161 nan 8.210 nan 0.000 0.413 174 Y N 2.119 122.066 120.300 -0.590 0.000 2.165 174 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 174 Y C 2.393 178.297 175.900 0.007 0.000 1.155 174 Y CA 1.578 59.442 58.100 -0.394 0.000 1.164 174 Y CB -0.529 37.764 38.460 -0.279 0.000 0.978 174 Y HN 0.252 nan 8.280 nan 0.000 0.513 175 E N -0.238 119.915 120.200 -0.078 0.000 2.077 175 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 175 E C 2.288 178.869 176.600 -0.031 0.000 0.989 175 E CA 1.678 58.006 56.400 -0.120 0.000 0.800 175 E CB -0.296 29.350 29.700 -0.090 0.000 0.746 175 E HN 0.496 nan 8.360 nan 0.000 0.452 176 I N 0.230 120.810 120.570 0.015 0.000 2.226 176 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 176 I C 2.397 178.689 176.117 0.293 0.000 1.100 176 I CA 1.048 62.389 61.300 0.069 0.000 1.374 176 I CB -0.296 37.649 38.000 -0.093 0.000 1.057 176 I HN 0.121 nan 8.210 nan 0.000 0.413 177 Y N 2.059 122.539 120.300 0.299 0.000 2.114 177 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 177 Y C 2.942 179.012 175.900 0.283 0.000 1.143 177 Y CA 1.885 60.249 58.100 0.439 0.000 1.135 177 Y CB -0.512 38.307 38.460 0.598 0.000 0.980 177 Y HN 0.259 nan 8.280 nan 0.000 0.499 178 S N -0.903 114.870 115.700 0.122 0.000 2.382 178 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 178 S C 1.835 176.377 174.600 -0.096 0.000 1.027 178 S CA 1.485 59.645 58.200 -0.067 0.000 0.991 178 S CB -0.827 62.254 63.200 -0.198 0.000 0.823 178 S HN 0.658 nan 8.310 nan 0.000 0.469 179 D N 0.708 121.086 120.400 -0.036 0.000 2.117 179 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 179 D C 1.697 177.994 176.300 -0.006 0.000 0.987 179 D CA 1.196 55.184 54.000 -0.021 0.000 0.829 179 D CB -0.360 40.445 40.800 0.009 0.000 0.961 179 D HN 0.389 nan 8.370 nan 0.000 0.460 180 F N 1.218 121.101 119.950 -0.111 0.000 2.095 180 F HA -0.140 4.387 4.527 0.000 0.000 0.298 180 F C 2.031 177.673 175.800 -0.263 0.000 1.104 180 F CA 1.807 59.710 58.000 -0.161 0.000 1.232 180 F CB -0.818 38.071 39.000 -0.185 0.000 0.987 180 F HN 0.028 nan 8.300 nan 0.000 0.475 181 A N 0.512 122.943 122.820 -0.647 0.000 1.908 181 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 181 A C 2.153 179.503 177.584 -0.390 0.000 1.181 181 A CA 1.831 53.489 52.037 -0.631 0.000 0.627 181 A CB -1.346 17.426 19.000 -0.379 0.000 0.818 181 A HN 0.517 nan 8.150 nan 0.000 0.445 182 L N -0.620 120.455 121.223 -0.246 0.000 2.141 182 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 182 L C 1.824 178.612 176.870 -0.137 0.000 1.094 182 L CA 1.855 56.603 54.840 -0.154 0.000 0.763 182 L CB -0.296 41.704 42.059 -0.099 0.000 0.908 182 L HN 0.183 nan 8.230 nan 0.000 0.437 183 K N -0.380 119.932 120.400 -0.147 0.000 2.400 183 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 183 K C 0.080 176.626 176.600 -0.090 0.000 1.033 183 K CA 0.227 56.465 56.287 -0.082 0.000 1.021 183 K CB -0.064 32.424 32.500 -0.019 0.000 0.808 183 K HN 0.418 nan 8.250 nan 0.000 0.505 184 N N 2.017 120.575 118.700 -0.238 0.000 2.844 184 N HA 0.117 4.857 4.740 -0.000 0.000 0.268 184 N C -2.240 173.121 175.510 -0.248 0.000 1.574 184 N CA -1.036 51.901 53.050 -0.188 0.000 0.838 184 N CB 1.475 39.719 38.487 -0.406 0.000 1.177 184 N HN -0.077 nan 8.380 nan 0.000 0.495 185 P HA -0.148 nan 4.420 nan 0.000 0.226 185 P C 1.346 178.606 177.300 -0.065 0.000 1.146 185 P CA 0.727 63.773 63.100 -0.090 0.000 0.773 185 P CB -0.152 31.535 31.700 -0.023 0.000 0.772 186 F N -1.058 118.870 119.950 -0.038 0.000 2.259 186 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 186 F C 1.164 176.963 175.800 -0.003 0.000 1.088 186 F CA -0.494 57.500 58.000 -0.010 0.000 1.358 186 F CB -1.668 37.343 39.000 0.019 0.000 1.040 186 F HN -0.246 nan 8.300 nan 0.000 0.505 187 Y N 2.460 121.893 120.300 -1.445 0.000 2.526 187 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 187 Y C 0.152 175.749 175.900 -0.505 0.000 1.156 187 Y CA -0.546 56.836 58.100 -1.197 0.000 1.419 187 Y CB 0.508 38.156 38.460 -1.355 0.000 1.250 187 Y HN 0.103 nan 8.280 nan 0.000 0.540 188 S N 4.843 119.927 115.700 -1.027 0.000 2.568 188 S HA 0.362 4.832 4.470 -0.000 0.000 0.302 188 S C 0.430 174.456 174.600 -0.958 0.000 1.082 188 S CA -0.839 56.937 58.200 -0.708 0.000 1.009 188 S CB 1.035 64.018 63.200 -0.361 0.000 1.069 188 S HN 0.760 nan 8.310 nan 0.000 0.500 189 L N 3.128 124.085 121.223 -0.442 0.000 2.275 189 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 189 L C 2.016 178.842 176.870 -0.074 0.000 1.119 189 L CA 1.524 56.271 54.840 -0.155 0.000 0.790 189 L CB -0.762 41.328 42.059 0.052 0.000 0.919 189 L HN 0.732 nan 8.230 nan 0.000 0.443 190 E N -1.347 118.776 120.200 -0.127 0.000 2.418 190 E HA -0.086 4.264 4.350 -0.000 0.000 0.197 190 E C 0.684 177.266 176.600 -0.030 0.000 1.026 190 E CA 0.406 56.773 56.400 -0.055 0.000 0.862 190 E CB -0.655 29.017 29.700 -0.047 0.000 0.799 190 E HN 0.338 nan 8.360 nan 0.000 0.518 191 M N 1.548 121.080 119.600 -0.112 0.000 2.242 191 M HA 0.272 4.752 4.480 -0.000 0.000 0.344 191 M C -2.194 174.256 176.300 0.250 0.000 1.140 191 M CA -2.124 53.190 55.300 0.023 0.000 1.160 191 M CB 0.465 33.027 32.600 -0.062 0.000 1.491 191 M HN -0.256 nan 8.290 nan 0.000 0.459 192 P HA 0.093 nan 4.420 nan 0.000 0.268 192 P C -0.942 176.554 177.300 0.326 0.000 1.205 192 P CA 0.225 63.473 63.100 0.246 0.000 0.771 192 P CB 0.221 32.025 31.700 0.173 0.000 0.858 193 I N 4.050 124.748 120.570 0.213 0.000 2.337 193 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 193 I C 0.953 177.079 176.117 0.015 0.000 1.046 193 I CA 0.086 61.345 61.300 -0.068 0.000 1.324 193 I CB 0.200 37.856 38.000 -0.573 0.000 1.409 193 I HN 0.128 nan 8.210 nan 0.000 0.494 194 R N 5.619 126.144 120.500 0.041 0.000 2.629 194 R HA 0.437 4.777 4.340 -0.000 0.000 0.275 194 R C -1.547 174.802 176.300 0.081 0.000 1.719 194 R CA -0.342 55.819 56.100 0.101 0.000 1.472 194 R CB 1.503 31.894 30.300 0.152 0.000 1.237 194 R HN 0.615 nan 8.270 nan 0.000 0.589 195 C N 1.281 120.571 119.300 -0.016 0.000 2.551 195 C HA 0.227 4.687 4.460 -0.000 0.000 0.332 195 C C 1.553 176.582 174.990 0.065 0.000 1.139 195 C CA -0.444 58.587 59.018 0.023 0.000 1.328 195 C CB 1.506 29.178 27.740 -0.112 0.000 1.903 195 C HN 0.859 nan 8.230 nan 0.000 0.459 196 E N 1.716 121.967 120.200 0.085 0.000 2.058 196 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 196 E C 1.547 178.189 176.600 0.071 0.000 0.997 196 E CA 1.279 57.726 56.400 0.078 0.000 0.801 196 E CB 0.010 29.748 29.700 0.063 0.000 0.746 196 E HN 0.687 nan 8.360 nan 0.000 0.450 197 L N 0.363 121.633 121.223 0.078 0.000 2.201 197 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 197 L C 1.944 178.837 176.870 0.039 0.000 1.105 197 L CA 1.289 56.166 54.840 0.062 0.000 0.775 197 L CB -0.366 41.746 42.059 0.089 0.000 0.913 197 L HN 0.054 nan 8.230 nan 0.000 0.440 198 F N 0.406 120.274 119.950 -0.136 0.000 2.084 198 F HA -0.214 4.313 4.527 -0.000 0.000 0.296 198 F C 2.177 177.881 175.800 -0.160 0.000 1.111 198 F CA 1.954 59.812 58.000 -0.236 0.000 1.224 198 F CB -0.337 38.354 39.000 -0.515 0.000 0.991 198 F HN 0.175 nan 8.300 nan 0.000 0.471 199 D N 0.050 120.470 120.400 0.034 0.000 2.123 199 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 199 D C 2.228 178.498 176.300 -0.050 0.000 0.992 199 D CA 1.536 55.558 54.000 0.036 0.000 0.833 199 D CB -0.597 40.291 40.800 0.147 0.000 0.954 199 D HN 0.486 nan 8.370 nan 0.000 0.455 200 Q N 0.048 119.824 119.800 -0.040 0.000 2.050 200 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 200 Q C 1.909 177.853 176.000 -0.093 0.000 0.980 200 Q CA 0.850 56.627 55.803 -0.044 0.000 0.840 200 Q CB -0.050 28.677 28.738 -0.018 0.000 0.898 200 Q HN 0.243 nan 8.270 nan 0.000 0.424 201 N N 0.547 119.158 118.700 -0.148 0.000 2.309 201 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 201 N C 1.707 177.074 175.510 -0.237 0.000 1.018 201 N CA 0.672 53.616 53.050 -0.177 0.000 0.876 201 N CB -0.040 38.339 38.487 -0.180 0.000 0.972 201 N HN 0.146 nan 8.380 nan 0.000 0.434 202 L N 1.616 122.630 121.223 -0.348 0.000 2.034 202 L HA -0.032 4.308 4.340 -0.000 0.000 0.203 202 L C 1.969 178.755 176.870 -0.141 0.000 1.074 202 L CA 1.579 56.229 54.840 -0.317 0.000 0.748 202 L CB -0.309 41.475 42.059 -0.459 0.000 0.905 202 L HN -0.105 nan 8.230 nan 0.000 0.439 203 K N -0.613 119.734 120.400 -0.089 0.000 2.113 203 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 203 K C 2.034 178.608 176.600 -0.042 0.000 1.047 203 K CA 1.774 58.041 56.287 -0.034 0.000 0.928 203 K CB -0.399 32.096 32.500 -0.009 0.000 0.716 203 K HN 0.213 nan 8.250 nan 0.000 0.446 204 L N 0.426 121.613 121.223 -0.060 0.000 2.056 204 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 204 L C 2.362 179.196 176.870 -0.061 0.000 1.078 204 L CA 1.658 56.465 54.840 -0.055 0.000 0.749 204 L CB -0.552 41.472 42.059 -0.057 0.000 0.901 204 L HN 0.155 nan 8.230 nan 0.000 0.433 205 A N -0.905 121.866 122.820 -0.083 0.000 1.972 205 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 205 A C 2.265 179.809 177.584 -0.067 0.000 1.169 205 A CA 1.411 53.399 52.037 -0.082 0.000 0.635 205 A CB -0.697 18.238 19.000 -0.109 0.000 0.810 205 A HN 0.387 nan 8.150 nan 0.000 0.446 206 L N -0.940 120.250 121.223 -0.055 0.000 2.056 206 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 206 L C 2.662 179.510 176.870 -0.038 0.000 1.078 206 L CA 1.794 56.611 54.840 -0.038 0.000 0.749 206 L CB -0.510 41.540 42.059 -0.015 0.000 0.901 206 L HN 0.605 nan 8.230 nan 0.000 0.433 207 E N 0.268 120.447 120.200 -0.034 0.000 2.058 207 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 207 E C 2.204 178.783 176.600 -0.036 0.000 0.997 207 E CA 1.812 58.193 56.400 -0.031 0.000 0.801 207 E CB 0.080 29.765 29.700 -0.026 0.000 0.746 207 E HN 0.238 nan 8.360 nan 0.000 0.450 208 V N 1.347 121.236 119.914 -0.042 0.000 2.287 208 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 208 V C 2.514 178.579 176.094 -0.048 0.000 1.053 208 V CA 2.019 64.293 62.300 -0.044 0.000 1.027 208 V CB -0.922 30.872 31.823 -0.048 0.000 0.646 208 V HN 0.478 nan 8.190 nan 0.000 0.447 209 A N -0.572 122.215 122.820 -0.055 0.000 1.969 209 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 209 A C 2.146 179.693 177.584 -0.060 0.000 1.169 209 A CA 1.784 53.783 52.037 -0.063 0.000 0.635 209 A CB -0.458 18.498 19.000 -0.072 0.000 0.810 209 A HN 0.638 nan 8.150 nan 0.000 0.445 210 E N 0.311 120.478 120.200 -0.054 0.000 2.077 210 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 210 E C 0.729 177.300 176.600 -0.049 0.000 0.989 210 E CA 0.941 57.309 56.400 -0.055 0.000 0.800 210 E CB -0.063 29.608 29.700 -0.048 0.000 0.746 210 E HN 0.579 nan 8.360 nan 0.000 0.452 211 K N 0.000 120.375 120.400 -0.042 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 211 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543