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 3gag_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXNDYLNFL DGRVSVRRFD PDAVLPNDLI KDXLEHASYA PSGNNFQPWR DATA SEQUENCE VVVVKNKNKQ EDLKKLAALQ PQVATASAVF LLFGDENAYD LTWWQEFHVQ DATA SEQUENCE KGIITKDEAA ARAERIRQYF DLHPEDKETQ GLRLDVGLFA XNLXQVVRVY DATA SEQUENCE GYDSVPXRGV DFDAIKTYLD XPNGWEPILX LPVGKALQAG NPHVRKSVAE DATA SEQUENCE FAEIIE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.817 174.900 -0.138 0.000 0.946 0 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 4 D N -0.062 120.290 120.400 -0.081 0.000 2.117 4 D HA -0.085 4.555 4.640 -0.001 0.000 0.197 4 D C 1.185 177.524 176.300 0.064 0.000 0.987 4 D CA 1.292 55.249 54.000 -0.070 0.000 0.829 4 D CB -0.273 40.404 40.800 -0.205 0.000 0.961 4 D HN 0.408 nan 8.370 nan 0.000 0.460 5 Y N 0.812 121.152 120.300 0.067 0.000 2.200 5 Y HA -0.012 4.537 4.550 -0.001 0.000 0.290 5 Y C 2.494 178.484 175.900 0.150 0.000 1.137 5 Y CA 0.150 58.316 58.100 0.111 0.000 1.163 5 Y CB -0.875 37.624 38.460 0.065 0.000 0.988 5 Y HN -0.030 nan 8.280 nan 0.000 0.518 6 L N -0.286 121.080 121.223 0.238 0.000 2.017 6 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 6 L C 2.106 179.053 176.870 0.128 0.000 1.073 6 L CA 1.263 56.193 54.840 0.151 0.000 0.745 6 L CB -0.508 41.610 42.059 0.098 0.000 0.894 6 L HN 0.196 nan 8.230 nan 0.000 0.432 7 N N -0.114 118.660 118.700 0.125 0.000 2.104 7 N HA -0.251 4.488 4.740 -0.001 0.000 0.190 7 N C 1.637 177.227 175.510 0.134 0.000 1.024 7 N CA 1.413 54.527 53.050 0.106 0.000 0.853 7 N CB -0.494 38.045 38.487 0.086 0.000 1.008 7 N HN 0.239 nan 8.380 nan 0.000 0.424 8 F N 1.590 121.578 119.950 0.064 0.000 2.075 8 F HA -0.036 4.490 4.527 -0.001 0.000 0.297 8 F C 2.044 177.874 175.800 0.049 0.000 1.113 8 F CA 1.079 59.115 58.000 0.059 0.000 1.218 8 F CB -0.480 38.571 39.000 0.085 0.000 0.984 8 F HN -0.064 nan 8.300 nan 0.000 0.472 9 L N 0.072 121.238 121.223 -0.094 0.000 2.042 9 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 9 L C 2.034 178.805 176.870 -0.165 0.000 1.076 9 L CA 1.525 56.243 54.840 -0.204 0.000 0.749 9 L CB -0.893 41.157 42.059 -0.015 0.000 0.893 9 L HN 0.096 nan 8.230 nan 0.000 0.432 10 D N 0.069 120.438 120.400 -0.051 0.000 2.264 10 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 10 D C 2.131 178.487 176.300 0.092 0.000 0.966 10 D CA 1.254 55.275 54.000 0.036 0.000 0.864 10 D CB -0.242 40.603 40.800 0.074 0.000 0.933 10 D HN 0.341 nan 8.370 nan 0.000 0.499 11 G N 0.273 109.044 108.800 -0.049 0.000 2.471 11 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 11 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 11 G C 1.102 175.957 174.900 -0.076 0.000 1.125 11 G CA -0.214 44.847 45.100 -0.066 0.000 0.775 11 G HN 0.047 nan 8.290 nan 0.000 0.548 12 R N 0.717 121.147 120.500 -0.117 0.000 2.473 12 R HA 0.260 4.599 4.340 -0.001 0.000 0.315 12 R C -1.176 175.175 176.300 0.086 0.000 0.972 12 R CA 0.281 56.339 56.100 -0.070 0.000 1.047 12 R CB 0.065 30.288 30.300 -0.129 0.000 0.932 12 R HN 0.069 nan 8.270 nan 0.000 0.411 13 V N 2.798 122.733 119.914 0.035 0.000 3.147 13 V HA 0.313 4.432 4.120 -0.001 0.000 0.306 13 V C -0.764 175.335 176.094 0.007 0.000 1.209 13 V CA -0.670 61.645 62.300 0.024 0.000 1.023 13 V CB 2.862 34.609 31.823 -0.126 0.000 1.059 13 V HN 0.859 nan 8.190 nan 0.000 0.435 14 S N 2.583 118.283 115.700 -0.000 0.000 2.481 14 S HA 0.518 4.988 4.470 -0.001 0.000 0.276 14 S C -0.482 174.087 174.600 -0.053 0.000 1.247 14 S CA -0.240 57.958 58.200 -0.003 0.000 1.053 14 S CB 0.928 64.128 63.200 0.000 0.000 0.925 14 S HN 0.583 nan 8.310 nan 0.000 0.491 15 V N 5.352 125.228 119.914 -0.063 0.000 2.417 15 V HA 0.416 4.535 4.120 -0.001 0.000 0.291 15 V C 0.631 176.471 176.094 -0.424 0.000 1.024 15 V CA -0.580 61.582 62.300 -0.229 0.000 0.861 15 V CB 1.634 33.323 31.823 -0.223 0.000 0.985 15 V HN 0.861 nan 8.190 nan 0.000 0.436 16 R N 2.744 122.990 120.500 -0.425 0.000 2.476 16 R HA 0.317 4.657 4.340 -0.001 0.000 0.276 16 R C -0.008 176.038 176.300 -0.424 0.000 0.941 16 R CA -0.362 55.521 56.100 -0.363 0.000 1.088 16 R CB 0.730 30.938 30.300 -0.153 0.000 1.216 16 R HN 0.398 nan 8.270 nan 0.000 0.533 17 R N 1.036 121.222 120.500 -0.524 0.000 2.272 17 R HA 0.306 4.646 4.340 -0.001 0.000 0.323 17 R C -1.117 174.932 176.300 -0.417 0.000 1.002 17 R CA -0.282 55.617 56.100 -0.336 0.000 0.900 17 R CB 0.506 30.692 30.300 -0.190 0.000 1.151 17 R HN -0.119 nan 8.270 nan 0.000 0.507 18 F N 0.073 120.035 119.950 0.019 0.000 2.497 18 F HA 0.225 4.751 4.527 -0.001 0.000 0.331 18 F C 0.962 176.778 175.800 0.027 0.000 1.060 18 F CA -1.226 56.793 58.000 0.030 0.000 0.989 18 F CB 0.909 39.940 39.000 0.052 0.000 1.245 18 F HN 0.235 nan 8.300 nan 0.000 0.486 19 D N 3.285 123.836 120.400 0.253 0.000 2.336 19 D HA 0.174 4.813 4.640 -0.001 0.000 0.249 19 D C -1.723 174.658 176.300 0.134 0.000 1.213 19 D CA -2.301 51.783 54.000 0.140 0.000 0.870 19 D CB 1.186 42.047 40.800 0.102 0.000 1.076 19 D HN 0.116 nan 8.370 nan 0.000 0.483 20 P HA 0.001 nan 4.420 nan 0.000 0.237 20 P C 0.083 177.421 177.300 0.064 0.000 1.178 20 P CA 0.486 63.637 63.100 0.085 0.000 0.766 20 P CB 0.585 32.326 31.700 0.069 0.000 0.876 21 D N -0.396 120.040 120.400 0.061 0.000 2.379 21 D HA 0.135 4.774 4.640 -0.001 0.000 0.208 21 D C 0.818 177.151 176.300 0.056 0.000 1.065 21 D CA 0.057 54.087 54.000 0.050 0.000 0.848 21 D CB 0.375 41.199 40.800 0.040 0.000 0.949 21 D HN 0.099 nan 8.370 nan 0.000 0.509 22 A N 1.147 124.011 122.820 0.073 0.000 2.409 22 A HA 0.383 4.702 4.320 -0.001 0.000 0.262 22 A C 0.246 177.894 177.584 0.106 0.000 1.113 22 A CA -0.234 51.856 52.037 0.089 0.000 0.790 22 A CB 0.686 19.749 19.000 0.105 0.000 1.046 22 A HN -0.051 nan 8.150 nan 0.000 0.496 23 V N 3.752 123.729 119.914 0.106 0.000 2.439 23 V HA 0.288 4.408 4.120 -0.001 0.000 0.282 23 V C -0.200 175.975 176.094 0.135 0.000 1.039 23 V CA -0.512 61.842 62.300 0.090 0.000 0.913 23 V CB 1.249 33.106 31.823 0.057 0.000 0.983 23 V HN 0.772 nan 8.190 nan 0.000 0.460 24 L N 9.221 130.480 121.223 0.059 0.000 2.264 24 L HA 0.611 4.950 4.340 -0.001 0.000 0.287 24 L C -2.465 174.362 176.870 -0.072 0.000 1.039 24 L CA -1.941 52.863 54.840 -0.060 0.000 0.829 24 L CB 1.031 42.941 42.059 -0.248 0.000 1.211 24 L HN 0.379 nan 8.230 nan 0.000 0.427 25 P HA 0.196 nan 4.420 nan 0.000 0.269 25 P C -0.055 177.196 177.300 -0.081 0.000 1.215 25 P CA -0.020 63.054 63.100 -0.044 0.000 0.780 25 P CB 0.615 32.303 31.700 -0.021 0.000 0.898 26 N N 1.409 120.072 118.700 -0.062 0.000 2.223 26 N HA -0.157 4.583 4.740 -0.001 0.000 0.185 26 N C 1.684 177.154 175.510 -0.066 0.000 1.016 26 N CA 1.799 54.808 53.050 -0.068 0.000 0.863 26 N CB -1.308 37.149 38.487 -0.049 0.000 0.983 26 N HN 0.598 nan 8.380 nan 0.000 0.429 27 D N 1.366 121.733 120.400 -0.054 0.000 2.123 27 D HA -0.048 4.592 4.640 -0.001 0.000 0.196 27 D C 2.186 178.430 176.300 -0.093 0.000 0.992 27 D CA 1.087 55.058 54.000 -0.048 0.000 0.833 27 D CB -0.502 40.281 40.800 -0.027 0.000 0.954 27 D HN 0.173 nan 8.370 nan 0.000 0.455 28 L N -0.459 120.671 121.223 -0.156 0.000 2.109 28 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 28 L C 2.916 179.623 176.870 -0.272 0.000 1.086 28 L CA 0.611 55.260 54.840 -0.318 0.000 0.760 28 L CB -0.395 41.417 42.059 -0.411 0.000 0.910 28 L HN 0.278 nan 8.230 nan 0.000 0.437 29 I N 0.285 120.760 120.570 -0.157 0.000 2.208 29 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 29 I C 2.547 178.663 176.117 -0.002 0.000 1.097 29 I CA 1.576 62.850 61.300 -0.044 0.000 1.363 29 I CB -0.234 37.712 38.000 -0.090 0.000 1.051 29 I HN 0.246 nan 8.210 nan 0.000 0.413 30 K N 0.343 120.724 120.400 -0.031 0.000 2.057 30 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 30 K C 0.683 177.290 176.600 0.011 0.000 1.050 30 K CA 0.759 57.047 56.287 0.001 0.000 0.935 30 K CB -0.229 32.269 32.500 -0.003 0.000 0.715 30 K HN 0.256 nan 8.250 nan 0.000 0.439 34 E N 0.817 120.976 120.200 -0.070 0.000 2.051 34 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 34 E C 1.819 178.036 176.600 -0.639 0.000 0.991 34 E CA 1.584 57.834 56.400 -0.250 0.000 0.799 34 E CB 0.109 29.673 29.700 -0.227 0.000 0.748 34 E HN 0.501 nan 8.360 nan 0.000 0.449 35 H N -0.577 118.242 119.070 -0.418 0.000 2.389 35 H HA -0.029 4.526 4.556 -0.001 0.000 0.299 35 H C 2.015 177.054 175.328 -0.482 0.000 1.081 35 H CA 1.153 56.874 56.048 -0.546 0.000 1.345 35 H CB -0.007 29.665 29.762 -0.152 0.000 1.393 35 H HN 0.299 nan 8.280 nan 0.000 0.520 36 A N 1.161 123.787 122.820 -0.325 0.000 1.972 36 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 36 A C 2.640 179.892 177.584 -0.553 0.000 1.169 36 A CA 1.640 53.325 52.037 -0.587 0.000 0.635 36 A CB -0.585 17.808 19.000 -1.012 0.000 0.810 36 A HN 0.509 nan 8.150 nan 0.000 0.446 37 S N -1.288 114.256 115.700 -0.260 0.000 2.500 37 S HA -0.157 4.313 4.470 -0.001 0.000 0.239 37 S C 1.427 176.174 174.600 0.245 0.000 0.989 37 S CA 1.085 59.346 58.200 0.101 0.000 0.951 37 S CB -0.753 62.604 63.200 0.262 0.000 0.759 37 S HN 0.541 nan 8.310 nan 0.000 0.523 38 Y N 2.307 122.664 120.300 0.094 0.000 2.578 38 Y HA 0.499 5.049 4.550 -0.001 0.000 0.297 38 Y C 1.592 177.570 175.900 0.129 0.000 1.176 38 Y CA -1.099 57.075 58.100 0.124 0.000 1.315 38 Y CB -1.530 36.975 38.460 0.075 0.000 1.031 38 Y HN 0.394 nan 8.280 nan 0.000 0.524 39 A N 2.620 125.560 122.820 0.199 0.000 2.555 39 A HA 0.197 4.516 4.320 -0.001 0.000 0.233 39 A C -1.880 175.919 177.584 0.358 0.000 1.060 39 A CA -0.860 51.276 52.037 0.164 0.000 0.759 39 A CB -0.485 18.494 19.000 -0.036 0.000 0.995 39 A HN 0.049 nan 8.150 nan 0.000 0.506 40 P HA 0.426 nan 4.420 nan 0.000 0.279 40 P C -0.653 176.890 177.300 0.405 0.000 1.252 40 P CA -0.208 63.078 63.100 0.311 0.000 0.811 40 P CB 1.393 33.213 31.700 0.200 0.000 1.035 41 S N -1.057 114.859 115.700 0.360 0.000 2.550 41 S HA 0.605 5.075 4.470 -0.001 0.000 0.270 41 S C -0.045 174.723 174.600 0.280 0.000 1.145 41 S CA -0.835 57.569 58.200 0.341 0.000 0.852 41 S CB 0.815 64.183 63.200 0.281 0.000 1.119 41 S HN 0.576 nan 8.310 nan 0.000 0.465 42 G N 1.391 110.368 108.800 0.296 0.000 2.202 42 G HA2 0.273 4.233 3.960 -0.001 0.000 0.251 42 G HA3 0.273 4.233 3.960 -0.001 0.000 0.251 42 G C 0.518 175.621 174.900 0.339 0.000 1.219 42 G CA 0.025 45.281 45.100 0.261 0.000 0.943 42 G HN 0.996 nan 8.290 nan 0.000 0.465 43 N N 0.942 119.744 118.700 0.170 0.000 2.681 43 N HA -0.251 4.488 4.740 -0.001 0.000 0.250 43 N C 0.909 176.553 175.510 0.222 0.000 1.133 43 N CA 1.331 54.452 53.050 0.118 0.000 0.732 43 N CB -0.813 37.604 38.487 -0.116 0.000 1.107 43 N HN 0.919 nan 8.380 nan 0.000 0.559 44 N N -1.439 117.411 118.700 0.251 0.000 2.725 44 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 44 N C 0.420 176.099 175.510 0.282 0.000 1.103 44 N CA 0.871 54.090 53.050 0.282 0.000 0.707 44 N CB -1.475 37.232 38.487 0.366 0.000 1.043 44 N HN 0.387 nan 8.380 nan 0.000 0.553 45 F N 0.597 120.743 119.950 0.327 0.000 2.407 45 F HA 0.031 4.558 4.527 -0.001 0.000 0.299 45 F C 1.369 176.899 175.800 -0.449 0.000 1.097 45 F CA 1.369 59.457 58.000 0.147 0.000 1.422 45 F CB -0.176 38.940 39.000 0.193 0.000 1.067 45 F HN 0.250 nan 8.300 nan 0.000 0.539 46 Q N -0.314 119.195 119.800 -0.484 0.000 2.443 46 Q HA -0.202 4.137 4.340 -0.001 0.000 0.337 46 Q C -2.003 173.072 176.000 -1.541 0.000 1.401 46 Q CA 0.278 55.196 55.803 -1.475 0.000 0.943 46 Q CB -1.418 26.728 28.738 -0.987 0.000 1.177 46 Q HN 0.292 nan 8.270 nan 0.000 0.394 47 P HA -0.096 nan 4.420 nan 0.000 0.249 47 P C -0.374 176.526 177.300 -0.666 0.000 1.241 47 P CA 0.294 62.882 63.100 -0.853 0.000 0.781 47 P CB -0.269 30.962 31.700 -0.783 0.000 1.088 48 W N 1.290 122.308 121.300 -0.470 0.000 2.238 48 W HA 0.510 5.170 4.660 -0.000 0.000 0.321 48 W C 0.123 176.279 176.519 -0.606 0.000 1.293 48 W CA -0.727 56.265 57.345 -0.588 0.000 1.204 48 W CB 0.101 28.994 29.460 -0.946 0.000 1.167 48 W HN -0.259 nan 8.180 nan 0.000 0.553 49 R N 2.308 122.574 120.500 -0.390 0.000 2.628 49 R HA 0.664 5.003 4.340 -0.001 0.000 0.288 49 R C -1.574 174.624 176.300 -0.171 0.000 0.980 49 R CA -1.316 54.486 56.100 -0.497 0.000 0.891 49 R CB 1.980 31.462 30.300 -1.364 0.000 1.188 49 R HN 0.537 nan 8.270 nan 0.000 0.450 50 V N 2.361 122.275 119.914 -0.000 0.000 2.656 50 V HA 0.516 4.636 4.120 -0.001 0.000 0.307 50 V C -0.419 175.814 176.094 0.231 0.000 1.051 50 V CA -0.878 61.532 62.300 0.183 0.000 0.893 50 V CB 2.568 34.502 31.823 0.184 0.000 0.999 50 V HN 0.414 nan 8.190 nan 0.000 0.426 51 V N 4.701 124.805 119.914 0.317 0.000 2.444 51 V HA 0.494 4.613 4.120 -0.001 0.000 0.294 51 V C -0.412 175.734 176.094 0.085 0.000 1.022 51 V CA -0.614 61.817 62.300 0.219 0.000 0.850 51 V CB 1.986 33.996 31.823 0.312 0.000 0.992 51 V HN 0.608 nan 8.190 nan 0.000 0.426 52 V N 5.646 125.517 119.914 -0.072 0.000 2.370 52 V HA 0.415 4.535 4.120 -0.001 0.000 0.283 52 V C -0.076 175.924 176.094 -0.157 0.000 1.023 52 V CA -0.616 61.514 62.300 -0.283 0.000 0.857 52 V CB 1.787 33.263 31.823 -0.579 0.000 0.985 52 V HN 0.604 nan 8.190 nan 0.000 0.443 53 V N 5.458 125.311 119.914 -0.102 0.000 2.350 53 V HA 0.403 4.523 4.120 -0.001 0.000 0.276 53 V C 0.219 176.274 176.094 -0.064 0.000 1.028 53 V CA -0.505 61.774 62.300 -0.034 0.000 0.860 53 V CB 1.285 33.134 31.823 0.043 0.000 0.990 53 V HN 0.874 nan 8.190 nan 0.000 0.453 54 K N 5.125 125.488 120.400 -0.061 0.000 2.624 54 K HA 0.397 4.716 4.320 -0.001 0.000 0.200 54 K C -0.717 175.870 176.600 -0.023 0.000 1.036 54 K CA -0.307 55.946 56.287 -0.057 0.000 1.029 54 K CB 0.284 32.731 32.500 -0.087 0.000 1.317 54 K HN 0.692 nan 8.250 nan 0.000 0.555 55 N N 3.624 122.323 118.700 -0.002 0.000 3.127 55 N HA 0.042 4.782 4.740 -0.001 0.000 0.239 55 N C -0.112 175.413 175.510 0.026 0.000 1.200 55 N CA -0.325 52.733 53.050 0.015 0.000 0.924 55 N CB 1.205 39.707 38.487 0.025 0.000 1.583 55 N HN 0.263 nan 8.380 nan 0.000 0.645 56 K N 1.801 122.215 120.400 0.023 0.000 2.097 56 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 56 K C 1.139 177.756 176.600 0.030 0.000 1.049 56 K CA 1.065 57.367 56.287 0.025 0.000 0.933 56 K CB -0.079 32.435 32.500 0.024 0.000 0.717 56 K HN 0.511 nan 8.250 nan 0.000 0.442 57 N N 1.382 120.104 118.700 0.036 0.000 2.043 57 N HA -0.150 4.589 4.740 -0.001 0.000 0.193 57 N C 1.633 177.182 175.510 0.066 0.000 1.037 57 N CA 1.352 54.428 53.050 0.045 0.000 0.851 57 N CB -0.176 38.340 38.487 0.048 0.000 1.027 57 N HN 0.286 nan 8.380 nan 0.000 0.422 58 K N 0.744 121.201 120.400 0.095 0.000 2.097 58 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 58 K C 2.103 178.739 176.600 0.061 0.000 1.050 58 K CA 0.938 57.321 56.287 0.161 0.000 0.938 58 K CB -0.113 32.512 32.500 0.210 0.000 0.718 58 K HN 0.314 nan 8.250 nan 0.000 0.442 59 Q N 0.625 120.448 119.800 0.038 0.000 2.124 59 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 59 Q C 1.931 177.917 176.000 -0.023 0.000 0.977 59 Q CA 1.072 56.880 55.803 0.008 0.000 0.850 59 Q CB 0.074 28.823 28.738 0.019 0.000 0.901 59 Q HN 0.252 nan 8.270 nan 0.000 0.429 60 E N 0.928 121.119 120.200 -0.015 0.000 2.077 60 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 60 E C 1.568 178.120 176.600 -0.080 0.000 0.989 60 E CA 1.066 57.448 56.400 -0.029 0.000 0.800 60 E CB -0.129 29.565 29.700 -0.009 0.000 0.746 60 E HN 0.395 nan 8.360 nan 0.000 0.452 61 D N 0.675 120.999 120.400 -0.126 0.000 2.117 61 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 61 D C 2.221 178.303 176.300 -0.362 0.000 0.987 61 D CA 0.602 54.435 54.000 -0.279 0.000 0.829 61 D CB -0.277 40.228 40.800 -0.492 0.000 0.961 61 D HN 0.170 nan 8.370 nan 0.000 0.460 62 L N 0.616 121.654 121.223 -0.309 0.000 2.141 62 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 62 L C 2.472 179.264 176.870 -0.130 0.000 1.094 62 L CA 0.927 55.638 54.840 -0.215 0.000 0.763 62 L CB -0.285 41.716 42.059 -0.097 0.000 0.908 62 L HN 0.005 nan 8.230 nan 0.000 0.437 63 K N 0.905 121.248 120.400 -0.094 0.000 2.097 63 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 63 K C 2.019 178.576 176.600 -0.072 0.000 1.049 63 K CA 1.395 57.646 56.287 -0.061 0.000 0.933 63 K CB 0.066 32.546 32.500 -0.033 0.000 0.717 63 K HN 0.200 nan 8.250 nan 0.000 0.442 64 K N 0.360 120.707 120.400 -0.089 0.000 2.280 64 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 64 K C 1.572 178.121 176.600 -0.084 0.000 1.047 64 K CA 0.963 57.203 56.287 -0.079 0.000 0.942 64 K CB 0.030 32.481 32.500 -0.081 0.000 0.739 64 K HN 0.237 nan 8.250 nan 0.000 0.457 65 L N -0.424 120.734 121.223 -0.110 0.000 2.628 65 L HA 0.171 4.511 4.340 -0.001 0.000 0.229 65 L C 0.936 177.736 176.870 -0.116 0.000 1.137 65 L CA -0.265 54.512 54.840 -0.104 0.000 0.909 65 L CB 0.463 42.453 42.059 -0.116 0.000 1.137 65 L HN -0.011 nan 8.230 nan 0.000 0.470 66 A N -0.006 122.751 122.820 -0.104 0.000 2.705 66 A HA 0.638 4.957 4.320 -0.001 0.000 0.294 66 A C 1.217 178.756 177.584 -0.076 0.000 1.039 66 A CA 0.272 52.244 52.037 -0.109 0.000 1.005 66 A CB 0.040 18.983 19.000 -0.095 0.000 1.192 66 A HN 0.249 nan 8.150 nan 0.000 0.513 67 A N -0.468 122.312 122.820 -0.066 0.000 2.822 67 A HA -0.167 4.153 4.320 -0.001 0.000 0.287 67 A C 0.986 178.548 177.584 -0.037 0.000 1.479 67 A CA 0.929 52.938 52.037 -0.047 0.000 0.779 67 A CB -2.603 16.370 19.000 -0.046 0.000 1.022 67 A HN 1.662 nan 8.150 nan 0.000 0.532 68 L N -2.962 118.238 121.223 -0.037 0.000 3.839 68 L HA -0.280 4.059 4.340 -0.001 0.000 0.416 68 L C 0.720 177.579 176.870 -0.019 0.000 1.195 68 L CA 1.263 56.086 54.840 -0.027 0.000 0.946 68 L CB -1.818 40.227 42.059 -0.022 0.000 1.891 68 L HN 0.846 nan 8.230 nan 0.000 0.963 69 Q N 1.198 120.986 119.800 -0.020 0.000 2.286 69 Q HA 0.076 4.416 4.340 -0.001 0.000 0.267 69 Q C -0.971 175.034 176.000 0.009 0.000 1.028 69 Q CA -1.317 54.481 55.803 -0.008 0.000 0.901 69 Q CB 0.856 29.588 28.738 -0.010 0.000 1.183 69 Q HN 0.145 nan 8.270 nan 0.000 0.392 70 P HA -0.231 nan 4.420 nan 0.000 0.221 70 P C 1.021 178.365 177.300 0.073 0.000 1.150 70 P CA 1.122 64.239 63.100 0.029 0.000 0.800 70 P CB 0.216 31.925 31.700 0.015 0.000 0.787 71 Q N 0.249 120.107 119.800 0.097 0.000 2.234 71 Q HA -0.075 4.264 4.340 -0.001 0.000 0.206 71 Q C 1.823 177.960 176.000 0.228 0.000 0.980 71 Q CA 1.401 57.343 55.803 0.231 0.000 0.869 71 Q CB -1.739 27.146 28.738 0.245 0.000 0.912 71 Q HN 0.126 nan 8.270 nan 0.000 0.436 72 V N 1.620 121.606 119.914 0.119 0.000 2.407 72 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 72 V C 2.439 178.569 176.094 0.060 0.000 1.055 72 V CA 1.869 64.213 62.300 0.074 0.000 1.049 72 V CB -0.842 30.997 31.823 0.028 0.000 0.662 72 V HN 0.528 nan 8.190 nan 0.000 0.455 73 A N 0.224 123.081 122.820 0.061 0.000 2.147 73 A HA -0.011 4.309 4.320 -0.001 0.000 0.211 73 A C 2.266 179.890 177.584 0.067 0.000 1.160 73 A CA 1.248 53.313 52.037 0.047 0.000 0.781 73 A CB -0.383 18.635 19.000 0.029 0.000 0.842 73 A HN 0.590 nan 8.150 nan 0.000 0.475 74 T N -2.681 111.942 114.554 0.115 0.000 3.037 74 T HA 0.503 4.853 4.350 -0.001 0.000 0.252 74 T C 1.012 175.795 174.700 0.139 0.000 1.073 74 T CA 0.477 62.661 62.100 0.142 0.000 1.091 74 T CB -0.389 68.596 68.868 0.195 0.000 0.935 74 T HN 0.519 nan 8.240 nan 0.000 0.488 75 A N 1.485 124.355 122.820 0.084 0.000 2.466 75 A HA 0.476 4.795 4.320 -0.001 0.000 0.238 75 A C 1.715 179.242 177.584 -0.095 0.000 1.074 75 A CA 0.013 51.942 52.037 -0.180 0.000 0.774 75 A CB 0.082 18.892 19.000 -0.317 0.000 1.015 75 A HN 0.318 nan 8.150 nan 0.000 0.498 76 S N 0.231 115.859 115.700 -0.121 0.000 2.383 76 S HA 0.253 4.723 4.470 -0.001 0.000 0.227 76 S C 0.821 175.391 174.600 -0.051 0.000 1.026 76 S CA 1.273 59.454 58.200 -0.032 0.000 0.981 76 S CB -0.269 62.950 63.200 0.033 0.000 0.818 76 S HN 1.468 nan 8.310 nan 0.000 0.472 77 A N 0.136 122.918 122.820 -0.063 0.000 2.604 77 A HA 0.640 4.959 4.320 -0.001 0.000 0.295 77 A C -1.479 176.110 177.584 0.007 0.000 1.067 77 A CA -0.590 51.409 52.037 -0.063 0.000 0.683 77 A CB 1.233 20.146 19.000 -0.145 0.000 1.281 77 A HN 0.024 nan 8.150 nan 0.000 0.407 78 V N 1.571 121.479 119.914 -0.010 0.000 2.357 78 V HA 0.451 4.570 4.120 -0.001 0.000 0.284 78 V C -1.192 174.953 176.094 0.085 0.000 1.018 78 V CA -0.196 62.156 62.300 0.087 0.000 0.841 78 V CB 0.663 32.525 31.823 0.064 0.000 0.991 78 V HN 0.636 nan 8.190 nan 0.000 0.437 79 F N 5.370 125.325 119.950 0.008 0.000 2.404 79 F HA 0.484 5.010 4.527 -0.001 0.000 0.358 79 F C 0.293 176.121 175.800 0.047 0.000 1.120 79 F CA -0.551 57.470 58.000 0.035 0.000 1.144 79 F CB 0.862 39.873 39.000 0.019 0.000 1.133 79 F HN 0.237 nan 8.300 nan 0.000 0.495 80 L N 5.680 127.022 121.223 0.199 0.000 2.255 80 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 80 L C -0.565 176.278 176.870 -0.044 0.000 1.046 80 L CA -0.386 54.494 54.840 0.067 0.000 0.816 80 L CB 0.650 42.812 42.059 0.171 0.000 1.197 80 L HN 0.437 nan 8.230 nan 0.000 0.427 81 L N 4.081 125.176 121.223 -0.214 0.000 2.272 81 L HA 0.549 4.889 4.340 -0.001 0.000 0.289 81 L C -0.638 175.944 176.870 -0.479 0.000 1.032 81 L CA -0.268 54.469 54.840 -0.171 0.000 0.810 81 L CB 0.862 42.915 42.059 -0.009 0.000 1.205 81 L HN 0.377 nan 8.230 nan 0.000 0.422 82 F N 0.327 120.199 119.950 -0.131 0.000 2.575 82 F HA 0.777 5.303 4.527 -0.001 0.000 0.330 82 F C 0.782 176.403 175.800 -0.298 0.000 1.056 82 F CA -0.781 57.098 58.000 -0.201 0.000 0.964 82 F CB 1.921 40.796 39.000 -0.207 0.000 1.258 82 F HN 0.367 nan 8.300 nan 0.000 0.484 83 G N 0.006 108.764 108.800 -0.070 0.000 2.461 83 G HA2 0.461 4.420 3.960 -0.001 0.000 0.323 83 G HA3 0.461 4.420 3.960 -0.001 0.000 0.323 83 G C -2.186 172.550 174.900 -0.273 0.000 1.229 83 G CA -0.420 44.567 45.100 -0.189 0.000 0.941 83 G HN 0.500 nan 8.290 nan 0.000 0.477 84 D N 0.886 121.026 120.400 -0.432 0.000 2.414 84 D HA 0.130 4.770 4.640 -0.001 0.000 0.232 84 D C 1.380 177.502 176.300 -0.297 0.000 1.070 84 D CA -0.684 53.099 54.000 -0.362 0.000 0.839 84 D CB 1.424 41.912 40.800 -0.519 0.000 1.079 84 D HN 0.602 nan 8.370 nan 0.000 0.521 85 E N 2.707 122.828 120.200 -0.132 0.000 2.338 85 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 85 E C 0.481 176.998 176.600 -0.139 0.000 1.007 85 E CA 0.403 56.749 56.400 -0.090 0.000 0.849 85 E CB -0.072 29.633 29.700 0.009 0.000 0.774 85 E HN 0.245 nan 8.360 nan 0.000 0.506 86 N N 1.248 119.867 118.700 -0.136 0.000 2.573 86 N HA -0.036 4.703 4.740 -0.001 0.000 0.187 86 N C 1.497 176.863 175.510 -0.240 0.000 1.107 86 N CA 0.987 53.959 53.050 -0.130 0.000 0.918 86 N CB 0.008 38.455 38.487 -0.066 0.000 0.966 86 N HN 0.375 nan 8.380 nan 0.000 0.448 87 A N -0.119 122.441 122.820 -0.434 0.000 2.067 87 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 87 A C 0.313 177.550 177.584 -0.579 0.000 1.158 87 A CA 0.565 52.238 52.037 -0.607 0.000 0.661 87 A CB -0.523 17.986 19.000 -0.818 0.000 0.801 87 A HN 0.219 nan 8.150 nan 0.000 0.452 88 Y N 1.248 121.266 120.300 -0.470 0.000 2.851 88 Y HA 0.252 4.801 4.550 -0.002 0.000 0.369 88 Y C 0.176 175.848 175.900 -0.380 0.000 1.226 88 Y CA -1.161 56.424 58.100 -0.859 0.000 1.949 88 Y CB -0.271 37.639 38.460 -0.916 0.000 2.059 88 Y HN 0.219 nan 8.280 nan 0.000 0.420 89 D N 1.230 121.701 120.400 0.119 0.000 2.381 89 D HA 0.169 4.808 4.640 -0.001 0.000 0.235 89 D C 0.687 177.350 176.300 0.606 0.000 1.068 89 D CA -0.209 53.969 54.000 0.298 0.000 0.832 89 D CB 1.268 42.210 40.800 0.237 0.000 1.101 89 D HN 0.393 nan 8.370 nan 0.000 0.515 90 L N 2.598 124.101 121.223 0.466 0.000 2.217 90 L HA -0.108 4.232 4.340 -0.001 0.000 0.211 90 L C 2.263 179.402 176.870 0.448 0.000 1.107 90 L CA 0.802 55.935 54.840 0.489 0.000 0.783 90 L CB -0.190 42.050 42.059 0.301 0.000 0.919 90 L HN 0.434 nan 8.230 nan 0.000 0.442 91 T N -0.972 113.795 114.554 0.355 0.000 2.643 91 T HA -0.267 4.082 4.350 -0.001 0.000 0.264 91 T C 1.337 176.241 174.700 0.339 0.000 1.045 91 T CA 1.761 64.034 62.100 0.290 0.000 1.155 91 T CB -0.447 68.553 68.868 0.220 0.000 0.863 91 T HN 0.538 nan 8.240 nan 0.000 0.420 92 W N 0.558 121.998 121.300 0.233 0.000 2.304 92 W HA -0.247 4.411 4.660 -0.002 0.000 0.315 92 W C 2.129 178.819 176.519 0.285 0.000 1.233 92 W CA 1.277 58.749 57.345 0.212 0.000 1.261 92 W CB -0.766 28.795 29.460 0.169 0.000 1.150 92 W HN 0.400 nan 8.180 nan 0.000 0.494 93 W N 1.350 122.777 121.300 0.212 0.000 2.318 93 W HA -0.290 4.369 4.660 -0.001 0.000 0.313 93 W C 2.549 179.000 176.519 -0.114 0.000 1.221 93 W CA 2.938 60.207 57.345 -0.127 0.000 1.266 93 W CB -0.656 28.935 29.460 0.218 0.000 1.150 93 W HN 0.059 nan 8.180 nan 0.000 0.496 94 Q N -0.212 119.795 119.800 0.346 0.000 2.050 94 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 94 Q C 2.082 178.021 176.000 -0.101 0.000 0.980 94 Q CA 2.046 57.958 55.803 0.183 0.000 0.840 94 Q CB -0.527 28.361 28.738 0.250 0.000 0.898 94 Q HN 0.441 nan 8.270 nan 0.000 0.424 95 E N 0.299 120.433 120.200 -0.110 0.000 2.038 95 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 95 E C 1.743 178.160 176.600 -0.305 0.000 1.000 95 E CA 1.174 57.483 56.400 -0.151 0.000 0.803 95 E CB -0.231 29.430 29.700 -0.064 0.000 0.750 95 E HN 0.248 nan 8.360 nan 0.000 0.448 96 F N 1.084 120.576 119.950 -0.765 0.000 2.095 96 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 96 F C 2.053 177.357 175.800 -0.826 0.000 1.104 96 F CA 2.015 59.461 58.000 -0.922 0.000 1.232 96 F CB -0.169 37.821 39.000 -1.684 0.000 0.987 96 F HN 0.046 nan 8.300 nan 0.000 0.475 97 H N -1.344 117.315 119.070 -0.685 0.000 2.470 97 H HA -0.024 4.531 4.556 -0.001 0.000 0.289 97 H C 2.185 177.226 175.328 -0.479 0.000 1.033 97 H CA 1.356 56.996 56.048 -0.680 0.000 1.331 97 H CB -0.186 29.025 29.762 -0.919 0.000 1.414 97 H HN 0.186 nan 8.280 nan 0.000 0.545 98 V N 0.404 120.144 119.914 -0.289 0.000 2.407 98 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 98 V C 2.071 178.036 176.094 -0.214 0.000 1.041 98 V CA 1.479 63.662 62.300 -0.195 0.000 1.040 98 V CB -0.389 31.360 31.823 -0.124 0.000 0.671 98 V HN 0.409 nan 8.190 nan 0.000 0.455 99 Q N 0.087 119.731 119.800 -0.260 0.000 2.077 99 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 99 Q C 2.082 177.916 176.000 -0.277 0.000 0.989 99 Q CA 1.414 57.074 55.803 -0.240 0.000 0.853 99 Q CB -0.191 28.396 28.738 -0.252 0.000 0.907 99 Q HN 0.429 nan 8.270 nan 0.000 0.418 100 K N -0.638 119.510 120.400 -0.420 0.000 2.555 100 K HA 0.013 4.332 4.320 -0.001 0.000 0.193 100 K C 0.995 177.441 176.600 -0.256 0.000 1.032 100 K CA 0.872 56.919 56.287 -0.400 0.000 1.004 100 K CB 0.072 32.189 32.500 -0.638 0.000 0.804 100 K HN 0.452 nan 8.250 nan 0.000 0.496 101 G N 0.549 109.223 108.800 -0.210 0.000 2.160 101 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.251 101 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.251 101 G C 1.083 175.907 174.900 -0.126 0.000 1.008 101 G CA 0.602 45.617 45.100 -0.141 0.000 0.724 101 G HN 0.348 nan 8.290 nan 0.000 0.514 102 I N -0.278 120.202 120.570 -0.150 0.000 2.500 102 I HA 0.661 4.830 4.170 -0.001 0.000 0.252 102 I C 1.460 177.522 176.117 -0.091 0.000 1.142 102 I CA 1.822 63.056 61.300 -0.110 0.000 1.451 102 I CB -0.489 37.456 38.000 -0.091 0.000 1.093 102 I HN 1.161 nan 8.210 nan 0.000 0.430 103 I N -4.208 116.301 120.570 -0.101 0.000 2.984 103 I HA 0.693 4.863 4.170 -0.001 0.000 0.303 103 I C 0.010 176.092 176.117 -0.058 0.000 1.381 103 I CA -0.525 60.734 61.300 -0.069 0.000 0.988 103 I CB 1.228 39.190 38.000 -0.063 0.000 1.307 103 I HN 0.275 nan 8.210 nan 0.000 0.460 104 T N 1.299 115.835 114.554 -0.030 0.000 2.856 104 T HA 0.472 4.821 4.350 -0.001 0.000 0.306 104 T C 1.105 175.800 174.700 -0.007 0.000 1.062 104 T CA 0.475 62.562 62.100 -0.021 0.000 1.083 104 T CB 0.601 69.464 68.868 -0.009 0.000 0.984 104 T HN 1.013 nan 8.240 nan 0.000 0.542 105 K N 0.719 121.115 120.400 -0.007 0.000 2.032 105 K HA 0.034 4.353 4.320 -0.001 0.000 0.209 105 K C 2.326 178.945 176.600 0.032 0.000 1.048 105 K CA 2.320 58.611 56.287 0.008 0.000 0.927 105 K CB -1.792 30.709 32.500 0.002 0.000 0.712 105 K HN 0.936 nan 8.250 nan 0.000 0.441 106 D N -0.137 120.278 120.400 0.025 0.000 2.144 106 D HA -0.009 4.631 4.640 -0.001 0.000 0.200 106 D C 2.276 178.602 176.300 0.042 0.000 0.978 106 D CA 2.029 56.048 54.000 0.031 0.000 0.833 106 D CB -0.688 40.124 40.800 0.020 0.000 0.961 106 D HN 0.731 nan 8.370 nan 0.000 0.470 107 E N 0.042 120.267 120.200 0.040 0.000 2.153 107 E HA 0.208 4.558 4.350 -0.001 0.000 0.194 107 E C 2.469 179.130 176.600 0.102 0.000 0.988 107 E CA 1.616 58.047 56.400 0.052 0.000 0.811 107 E CB -0.857 28.865 29.700 0.036 0.000 0.746 107 E HN 0.865 nan 8.360 nan 0.000 0.466 108 A N 0.914 123.810 122.820 0.126 0.000 1.873 108 A HA 0.262 4.582 4.320 -0.001 0.000 0.215 108 A C 2.859 180.578 177.584 0.225 0.000 1.186 108 A CA 2.431 54.620 52.037 0.254 0.000 0.616 108 A CB -0.787 18.322 19.000 0.181 0.000 0.823 108 A HN 1.021 nan 8.150 nan 0.000 0.442 109 A N -0.172 122.728 122.820 0.132 0.000 1.933 109 A HA 0.141 4.461 4.320 -0.001 0.000 0.218 109 A C 2.492 180.112 177.584 0.061 0.000 1.175 109 A CA 2.171 54.265 52.037 0.096 0.000 0.628 109 A CB -0.982 18.059 19.000 0.069 0.000 0.814 109 A HN 1.051 nan 8.150 nan 0.000 0.444 110 A N -0.528 122.324 122.820 0.052 0.000 1.898 110 A HA 0.030 4.350 4.320 -0.001 0.000 0.216 110 A C 2.487 180.069 177.584 -0.003 0.000 1.181 110 A CA 2.613 54.664 52.037 0.024 0.000 0.620 110 A CB -0.913 18.102 19.000 0.024 0.000 0.819 110 A HN 0.713 nan 8.150 nan 0.000 0.442 111 R N -0.635 119.869 120.500 0.007 0.000 2.075 111 R HA 0.170 4.509 4.340 -0.001 0.000 0.232 111 R C 2.569 178.722 176.300 -0.246 0.000 1.126 111 R CA 2.125 58.171 56.100 -0.089 0.000 0.963 111 R CB -1.741 28.568 30.300 0.014 0.000 0.858 111 R HN 0.937 nan 8.270 nan 0.000 0.435 112 A N 0.758 123.468 122.820 -0.184 0.000 1.917 112 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 112 A C 2.219 179.745 177.584 -0.095 0.000 1.182 112 A CA 1.666 53.594 52.037 -0.182 0.000 0.633 112 A CB -0.316 18.698 19.000 0.023 0.000 0.819 112 A HN 0.546 nan 8.150 nan 0.000 0.448 113 E N -0.193 119.980 120.200 -0.044 0.000 2.106 113 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 113 E C 2.511 179.090 176.600 -0.036 0.000 0.984 113 E CA 0.949 57.338 56.400 -0.018 0.000 0.806 113 E CB -0.122 29.577 29.700 -0.001 0.000 0.750 113 E HN 0.487 nan 8.360 nan 0.000 0.458 114 R N 0.006 120.465 120.500 -0.068 0.000 2.092 114 R HA 0.021 4.360 4.340 -0.001 0.000 0.231 114 R C 2.562 178.802 176.300 -0.100 0.000 1.119 114 R CA 0.987 57.045 56.100 -0.070 0.000 0.970 114 R CB -0.963 29.287 30.300 -0.082 0.000 0.864 114 R HN 0.334 nan 8.270 nan 0.000 0.440 115 I N 0.219 120.678 120.570 -0.185 0.000 2.226 115 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 115 I C 2.934 178.974 176.117 -0.128 0.000 1.100 115 I CA 1.632 62.783 61.300 -0.249 0.000 1.374 115 I CB -0.405 37.388 38.000 -0.344 0.000 1.057 115 I HN 0.170 nan 8.210 nan 0.000 0.413 116 R N 0.811 121.310 120.500 -0.002 0.000 2.091 116 R HA -0.260 4.079 4.340 -0.001 0.000 0.238 116 R C 2.579 178.917 176.300 0.063 0.000 1.136 116 R CA 2.177 58.335 56.100 0.096 0.000 0.959 116 R CB -0.411 29.934 30.300 0.074 0.000 0.856 116 R HN 0.434 nan 8.270 nan 0.000 0.437 117 Q N -0.065 119.747 119.800 0.021 0.000 2.096 117 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 117 Q C 1.800 177.806 176.000 0.011 0.000 0.982 117 Q CA 1.863 57.673 55.803 0.012 0.000 0.850 117 Q CB -1.231 27.512 28.738 0.009 0.000 0.901 117 Q HN 0.717 nan 8.270 nan 0.000 0.422 118 Y N -0.186 120.058 120.300 -0.094 0.000 2.145 118 Y HA -0.099 4.451 4.550 -0.000 0.000 0.286 118 Y C 1.961 177.856 175.900 -0.009 0.000 1.145 118 Y CA 1.835 59.885 58.100 -0.083 0.000 1.148 118 Y CB -0.251 38.073 38.460 -0.226 0.000 0.981 118 Y HN 0.302 nan 8.280 nan 0.000 0.507 119 F N 0.739 120.681 119.950 -0.013 0.000 2.269 119 F HA -0.150 4.376 4.527 -0.001 0.000 0.301 119 F C 2.069 177.747 175.800 -0.204 0.000 1.082 119 F CA 1.344 59.262 58.000 -0.137 0.000 1.360 119 F CB -0.847 38.119 39.000 -0.057 0.000 1.041 119 F HN 0.118 nan 8.300 nan 0.000 0.512 120 D N -0.003 120.399 120.400 0.002 0.000 2.144 120 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 120 D C 2.478 178.669 176.300 -0.182 0.000 0.978 120 D CA 1.006 54.968 54.000 -0.064 0.000 0.833 120 D CB -0.342 40.429 40.800 -0.048 0.000 0.961 120 D HN 0.214 nan 8.370 nan 0.000 0.470 121 L N -0.695 120.340 121.223 -0.312 0.000 2.072 121 L HA -0.078 4.262 4.340 -0.001 0.000 0.205 121 L C 0.420 176.790 176.870 -0.834 0.000 1.079 121 L CA 1.081 55.575 54.840 -0.577 0.000 0.752 121 L CB -0.171 41.480 42.059 -0.680 0.000 0.906 121 L HN 0.066 nan 8.230 nan 0.000 0.436 122 H N -0.944 117.897 119.070 -0.381 0.000 2.340 122 H HA 0.158 4.713 4.556 -0.000 0.000 0.233 122 H C -1.782 173.455 175.328 -0.151 0.000 1.435 122 H CA -1.573 54.290 56.048 -0.307 0.000 1.389 122 H CB 0.354 29.815 29.762 -0.502 0.000 1.491 122 H HN -0.017 nan 8.280 nan 0.000 0.518 123 P HA -0.208 nan 4.420 nan 0.000 0.222 123 P C 1.423 178.673 177.300 -0.084 0.000 1.147 123 P CA 1.030 64.089 63.100 -0.069 0.000 0.790 123 P CB 0.591 32.241 31.700 -0.084 0.000 0.780 124 E N 0.734 120.917 120.200 -0.029 0.000 2.204 124 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 124 E C 0.835 177.407 176.600 -0.048 0.000 0.990 124 E CA 1.236 57.619 56.400 -0.029 0.000 0.821 124 E CB -1.100 28.607 29.700 0.012 0.000 0.750 124 E HN 0.162 nan 8.360 nan 0.000 0.477 125 D N 1.589 121.993 120.400 0.006 0.000 2.348 125 D HA -0.079 4.561 4.640 -0.001 0.000 0.216 125 D C 1.197 177.267 176.300 -0.383 0.000 0.970 125 D CA 1.128 55.144 54.000 0.025 0.000 0.889 125 D CB 0.000 41.008 40.800 0.346 0.000 0.912 125 D HN 0.583 nan 8.370 nan 0.000 0.524 126 K N -0.162 119.824 120.400 -0.691 0.000 2.440 126 K HA 0.280 4.599 4.320 -0.001 0.000 0.206 126 K C 0.420 176.747 176.600 -0.455 0.000 1.025 126 K CA -0.203 55.333 56.287 -1.251 0.000 1.135 126 K CB 0.876 32.447 32.500 -1.549 0.000 0.856 126 K HN -0.041 nan 8.250 nan 0.000 0.502 127 E N 0.417 120.479 120.200 -0.231 0.000 2.538 127 E HA 0.099 4.449 4.350 -0.001 0.000 0.232 127 E C 0.581 177.182 176.600 0.001 0.000 0.830 127 E CA -0.280 56.077 56.400 -0.071 0.000 0.916 127 E CB 0.796 30.450 29.700 -0.078 0.000 1.567 127 E HN 0.119 nan 8.360 nan 0.000 0.389 128 T N -1.714 112.846 114.554 0.010 0.000 2.803 128 T HA -0.226 4.124 4.350 -0.001 0.000 0.269 128 T C 1.657 176.378 174.700 0.036 0.000 1.052 128 T CA 1.457 63.573 62.100 0.028 0.000 1.136 128 T CB -0.167 68.712 68.868 0.019 0.000 0.864 128 T HN 0.280 nan 8.240 nan 0.000 0.467 129 Q N 0.916 120.731 119.800 0.026 0.000 2.020 129 Q HA 0.008 4.348 4.340 -0.001 0.000 0.202 129 Q C 2.814 178.850 176.000 0.060 0.000 0.982 129 Q CA 1.530 57.356 55.803 0.037 0.000 0.838 129 Q CB -0.764 27.993 28.738 0.030 0.000 0.899 129 Q HN 0.717 nan 8.270 nan 0.000 0.423 130 G N 0.901 109.730 108.800 0.049 0.000 2.440 130 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 130 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 130 G C 1.402 176.417 174.900 0.192 0.000 1.154 130 G CA 0.717 45.871 45.100 0.090 0.000 0.767 130 G HN 0.179 nan 8.290 nan 0.000 0.552 131 L N -0.281 121.054 121.223 0.188 0.000 2.017 131 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 131 L C 3.208 180.146 176.870 0.113 0.000 1.073 131 L CA 0.933 55.865 54.840 0.155 0.000 0.745 131 L CB -0.393 41.715 42.059 0.082 0.000 0.894 131 L HN 0.072 nan 8.230 nan 0.000 0.432 132 R N -0.110 120.440 120.500 0.083 0.000 2.091 132 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 132 R C 2.169 178.524 176.300 0.091 0.000 1.136 132 R CA 1.356 57.495 56.100 0.065 0.000 0.959 132 R CB -0.960 29.368 30.300 0.046 0.000 0.856 132 R HN 0.247 nan 8.270 nan 0.000 0.437 133 L N 1.626 122.915 121.223 0.109 0.000 2.005 133 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 133 L C 1.562 178.537 176.870 0.176 0.000 1.072 133 L CA 1.967 56.882 54.840 0.124 0.000 0.744 133 L CB -0.759 41.371 42.059 0.119 0.000 0.895 133 L HN 0.019 nan 8.230 nan 0.000 0.433 134 D N -0.711 119.826 120.400 0.228 0.000 2.097 134 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 134 D C 2.217 178.760 176.300 0.406 0.000 0.989 134 D CA 1.795 55.992 54.000 0.328 0.000 0.827 134 D CB -0.151 40.840 40.800 0.319 0.000 0.966 134 D HN 0.300 nan 8.370 nan 0.000 0.456 135 V N 0.619 120.711 119.914 0.297 0.000 2.719 135 V HA -0.023 4.097 4.120 -0.001 0.000 0.252 135 V C 2.457 178.675 176.094 0.206 0.000 1.065 135 V CA 1.503 63.969 62.300 0.277 0.000 1.086 135 V CB -0.601 31.304 31.823 0.136 0.000 0.700 135 V HN 0.193 nan 8.190 nan 0.000 0.467 136 G N 0.330 109.220 108.800 0.150 0.000 2.418 136 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 136 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 136 G C 1.569 176.523 174.900 0.090 0.000 1.158 136 G CA 0.839 45.997 45.100 0.097 0.000 0.771 136 G HN 0.462 nan 8.290 nan 0.000 0.545 137 L N -0.790 120.512 121.223 0.131 0.000 2.017 137 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 137 L C 2.545 179.432 176.870 0.029 0.000 1.073 137 L CA 1.242 56.142 54.840 0.100 0.000 0.745 137 L CB -0.506 41.656 42.059 0.171 0.000 0.894 137 L HN 0.247 nan 8.230 nan 0.000 0.432 138 F N 0.793 120.641 119.950 -0.169 0.000 2.095 138 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 138 F C 1.916 177.544 175.800 -0.287 0.000 1.104 138 F CA 0.587 58.317 58.000 -0.451 0.000 1.232 138 F CB -0.271 38.252 39.000 -0.795 0.000 0.987 138 F HN 0.021 nan 8.300 nan 0.000 0.475 145 V N 2.138 122.059 119.914 0.012 0.000 2.392 145 V HA -0.239 3.880 4.120 -0.001 0.000 0.249 145 V C 2.318 178.485 176.094 0.120 0.000 1.059 145 V CA 2.225 64.552 62.300 0.046 0.000 1.051 145 V CB -0.660 31.159 31.823 -0.007 0.000 0.658 145 V HN 0.460 nan 8.190 nan 0.000 0.455 146 V N -0.856 119.094 119.914 0.060 0.000 2.594 146 V HA -0.206 3.913 4.120 -0.001 0.000 0.253 146 V C 2.346 178.583 176.094 0.238 0.000 1.069 146 V CA 1.821 64.202 62.300 0.135 0.000 1.082 146 V CB -0.919 30.886 31.823 -0.030 0.000 0.680 146 V HN 0.453 nan 8.190 nan 0.000 0.469 147 R N 0.090 120.690 120.500 0.167 0.000 2.148 147 R HA 0.057 4.397 4.340 -0.001 0.000 0.223 147 R C 2.312 178.779 176.300 0.279 0.000 1.088 147 R CA 1.226 57.443 56.100 0.196 0.000 0.985 147 R CB -0.515 29.819 30.300 0.057 0.000 0.880 147 R HN 0.531 nan 8.270 nan 0.000 0.451 148 V N 0.297 120.345 119.914 0.224 0.000 2.453 148 V HA -0.254 3.865 4.120 -0.001 0.000 0.252 148 V C 1.263 177.234 176.094 -0.205 0.000 1.068 148 V CA 1.697 63.931 62.300 -0.109 0.000 1.070 148 V CB -0.461 31.084 31.823 -0.464 0.000 0.664 148 V HN 0.303 nan 8.190 nan 0.000 0.461 149 Y N -0.012 120.374 120.300 0.144 0.000 2.461 149 Y HA 0.457 5.006 4.550 -0.001 0.000 0.277 149 Y C 1.822 177.843 175.900 0.202 0.000 1.182 149 Y CA 0.401 58.613 58.100 0.187 0.000 1.276 149 Y CB 0.018 38.621 38.460 0.239 0.000 1.087 149 Y HN 0.292 nan 8.280 nan 0.000 0.519 150 G N -1.253 107.678 108.800 0.219 0.000 2.141 150 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.242 150 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.242 150 G C -0.234 174.604 174.900 -0.103 0.000 0.982 150 G CA -0.298 44.822 45.100 0.032 0.000 0.662 150 G HN 0.335 nan 8.290 nan 0.000 0.527 151 Y N 0.463 120.837 120.300 0.124 0.000 2.519 151 Y HA 0.711 5.260 4.550 -0.001 0.000 0.324 151 Y C 0.746 176.707 175.900 0.102 0.000 1.214 151 Y CA -0.703 57.459 58.100 0.104 0.000 1.260 151 Y CB 1.209 39.712 38.460 0.072 0.000 1.311 151 Y HN 0.082 nan 8.280 nan 0.000 0.505 152 D N -1.108 119.475 120.400 0.305 0.000 2.636 152 D HA 0.582 5.221 4.640 -0.001 0.000 0.275 152 D C -1.232 175.250 176.300 0.304 0.000 1.130 152 D CA -0.330 53.826 54.000 0.260 0.000 1.031 152 D CB 2.272 43.223 40.800 0.252 0.000 1.451 152 D HN 0.524 nan 8.370 nan 0.000 0.505 153 S N -1.314 114.550 115.700 0.274 0.000 2.688 153 S HA 0.665 5.134 4.470 -0.001 0.000 0.275 153 S C -1.657 173.093 174.600 0.251 0.000 1.175 153 S CA -0.757 57.596 58.200 0.255 0.000 0.818 153 S CB 1.906 65.131 63.200 0.041 0.000 1.157 153 S HN 0.327 nan 8.310 nan 0.000 0.482 154 V N 2.257 122.298 119.914 0.211 0.000 2.655 154 V HA 0.686 4.806 4.120 -0.001 0.000 0.301 154 V C -2.753 173.394 176.094 0.087 0.000 1.082 154 V CA -1.650 60.725 62.300 0.125 0.000 0.899 154 V CB 1.997 33.889 31.823 0.115 0.000 1.014 154 V HN 0.984 nan 8.190 nan 0.000 0.429 158 G N 2.390 111.145 108.800 -0.075 0.000 3.284 158 G HA2 0.353 4.313 3.960 -0.001 0.000 0.251 158 G HA3 0.353 4.313 3.960 -0.001 0.000 0.251 158 G C 0.252 175.055 174.900 -0.163 0.000 0.913 158 G CA 0.306 45.352 45.100 -0.090 0.000 1.947 158 G HN 0.042 nan 8.290 nan 0.000 0.635 159 V N -2.669 117.066 119.914 -0.299 0.000 3.181 159 V HA 0.653 4.772 4.120 -0.001 0.000 0.308 159 V C -1.374 174.491 176.094 -0.382 0.000 1.214 159 V CA -1.455 60.621 62.300 -0.373 0.000 1.053 159 V CB 2.407 33.899 31.823 -0.552 0.000 1.069 159 V HN 0.019 nan 8.190 nan 0.000 0.441 160 D N 0.729 120.973 120.400 -0.259 0.000 2.500 160 D HA 0.383 5.022 4.640 -0.001 0.000 0.219 160 D C 0.474 176.745 176.300 -0.049 0.000 1.137 160 D CA -0.403 53.526 54.000 -0.118 0.000 0.946 160 D CB 0.201 40.971 40.800 -0.051 0.000 1.022 160 D HN 0.465 nan 8.370 nan 0.000 0.518 161 F N 1.058 121.037 119.950 0.048 0.000 2.216 161 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 161 F C 1.979 177.840 175.800 0.102 0.000 1.085 161 F CA 0.700 58.745 58.000 0.075 0.000 1.326 161 F CB -0.042 38.999 39.000 0.067 0.000 1.027 161 F HN 0.293 nan 8.300 nan 0.000 0.497 162 D N 0.058 120.607 120.400 0.249 0.000 2.097 162 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 162 D C 2.376 178.763 176.300 0.146 0.000 0.989 162 D CA 1.561 55.664 54.000 0.172 0.000 0.827 162 D CB -0.600 40.271 40.800 0.118 0.000 0.966 162 D HN 0.248 nan 8.370 nan 0.000 0.456 163 A N 0.399 123.290 122.820 0.117 0.000 1.968 163 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 163 A C 2.368 180.043 177.584 0.151 0.000 1.169 163 A CA 0.577 52.676 52.037 0.104 0.000 0.638 163 A CB -0.548 18.485 19.000 0.055 0.000 0.812 163 A HN 0.166 nan 8.150 nan 0.000 0.446 164 I N -0.252 120.418 120.570 0.168 0.000 2.179 164 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 164 I C 2.399 178.691 176.117 0.291 0.000 1.088 164 I CA 1.403 62.842 61.300 0.231 0.000 1.357 164 I CB -0.256 37.887 38.000 0.238 0.000 1.051 164 I HN 0.261 nan 8.210 nan 0.000 0.409 165 K N 0.167 120.737 120.400 0.284 0.000 2.074 165 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 165 K C 2.093 178.768 176.600 0.124 0.000 1.048 165 K CA 1.959 58.379 56.287 0.221 0.000 0.926 165 K CB -0.491 32.129 32.500 0.199 0.000 0.713 165 K HN 0.354 nan 8.250 nan 0.000 0.444 166 T N 0.409 115.039 114.554 0.127 0.000 2.857 166 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 166 T C 1.584 176.339 174.700 0.092 0.000 1.048 166 T CA 0.972 63.121 62.100 0.082 0.000 1.139 166 T CB -0.328 68.590 68.868 0.083 0.000 0.874 166 T HN 0.281 nan 8.240 nan 0.000 0.455 167 Y N 1.333 121.657 120.300 0.039 0.000 2.293 167 Y HA 0.090 4.640 4.550 -0.001 0.000 0.291 167 Y C 1.585 177.499 175.900 0.024 0.000 1.137 167 Y CA 1.059 59.177 58.100 0.031 0.000 1.202 167 Y CB -0.208 38.277 38.460 0.041 0.000 0.990 167 Y HN 0.140 nan 8.280 nan 0.000 0.537 168 L N -0.068 121.168 121.223 0.022 0.000 2.693 168 L HA 0.140 4.479 4.340 -0.001 0.000 0.235 168 L C -0.287 176.528 176.870 -0.091 0.000 1.127 168 L CA -0.117 54.693 54.840 -0.049 0.000 0.914 168 L CB -0.335 41.796 42.059 0.119 0.000 1.193 168 L HN 0.142 nan 8.230 nan 0.000 0.502 172 N N -0.014 118.549 118.700 -0.227 0.000 2.270 172 N HA 0.006 4.745 4.740 -0.001 0.000 0.181 172 N C 1.509 177.003 175.510 -0.025 0.000 1.016 172 N CA 1.556 54.550 53.050 -0.093 0.000 0.870 172 N CB -0.597 37.848 38.487 -0.070 0.000 0.979 172 N HN 0.673 nan 8.380 nan 0.000 0.431 173 G N -1.769 107.014 108.800 -0.029 0.000 2.679 173 G HA2 0.098 4.058 3.960 -0.001 0.000 0.212 173 G HA3 0.098 4.058 3.960 -0.001 0.000 0.212 173 G C -0.237 174.825 174.900 0.270 0.000 1.137 173 G CA -0.154 44.999 45.100 0.089 0.000 0.787 173 G HN 0.525 nan 8.290 nan 0.000 0.534 174 W N 1.213 122.458 121.300 -0.091 0.000 2.316 174 W HA 0.551 5.210 4.660 -0.002 0.000 0.308 174 W C 0.002 176.554 176.519 0.056 0.000 1.106 174 W CA -2.192 55.113 57.345 -0.067 0.000 1.262 174 W CB 0.696 30.006 29.460 -0.249 0.000 1.233 174 W HN 0.057 nan 8.180 nan 0.000 0.447 175 E N 6.051 126.400 120.200 0.249 0.000 2.229 175 E HA 0.340 4.689 4.350 -0.001 0.000 0.283 175 E C -2.341 174.342 176.600 0.139 0.000 1.030 175 E CA -2.213 54.276 56.400 0.149 0.000 0.836 175 E CB 1.034 30.763 29.700 0.049 0.000 1.068 175 E HN -0.033 nan 8.360 nan 0.000 0.401 176 P HA 0.030 nan 4.420 nan 0.000 0.276 176 P C -0.139 176.781 177.300 -0.633 0.000 1.235 176 P CA -0.077 62.710 63.100 -0.522 0.000 0.772 176 P CB 0.786 31.946 31.700 -0.899 0.000 0.871 177 I N 2.093 122.323 120.570 -0.567 0.000 3.194 177 I HA 0.256 4.425 4.170 -0.001 0.000 0.271 177 I C 1.017 176.988 176.117 -0.244 0.000 1.150 177 I CA 0.552 61.665 61.300 -0.311 0.000 1.440 177 I CB -0.483 37.430 38.000 -0.145 0.000 1.276 177 I HN 0.280 nan 8.210 nan 0.000 0.457 181 P HA 0.281 nan 4.420 nan 0.000 0.268 181 P C -1.020 176.217 177.300 -0.105 0.000 1.204 181 P CA 0.108 63.231 63.100 0.039 0.000 0.768 181 P CB 1.070 32.834 31.700 0.107 0.000 0.842 182 V N 3.230 123.011 119.914 -0.222 0.000 2.656 182 V HA 0.895 5.015 4.120 -0.001 0.000 0.307 182 V C 0.536 176.335 176.094 -0.492 0.000 1.051 182 V CA -0.113 62.017 62.300 -0.284 0.000 0.893 182 V CB 1.837 33.595 31.823 -0.109 0.000 0.999 182 V HN 0.861 nan 8.190 nan 0.000 0.426 183 G N 3.263 111.770 108.800 -0.489 0.000 2.488 183 G HA2 0.456 4.415 3.960 -0.001 0.000 0.301 183 G HA3 0.456 4.415 3.960 -0.001 0.000 0.301 183 G C -1.797 173.276 174.900 0.289 0.000 1.339 183 G CA -0.787 44.204 45.100 -0.182 0.000 0.803 183 G HN 0.355 nan 8.290 nan 0.000 0.482 184 K N 0.732 121.290 120.400 0.264 0.000 2.258 184 K HA 0.605 4.925 4.320 -0.001 0.000 0.284 184 K C 0.436 177.202 176.600 0.278 0.000 1.051 184 K CA -0.254 56.111 56.287 0.131 0.000 0.923 184 K CB 1.428 33.912 32.500 -0.026 0.000 1.046 184 K HN 0.774 nan 8.250 nan 0.000 0.474 185 A N 4.326 127.258 122.820 0.188 0.000 2.488 185 A HA 0.114 4.434 4.320 -0.001 0.000 0.249 185 A C 1.150 178.745 177.584 0.019 0.000 1.083 185 A CA -0.021 52.060 52.037 0.072 0.000 0.768 185 A CB 0.031 19.035 19.000 0.006 0.000 1.017 185 A HN 0.831 nan 8.150 nan 0.000 0.496 186 L N 0.833 122.042 121.223 -0.023 0.000 2.513 186 L HA 0.199 4.539 4.340 -0.001 0.000 0.222 186 L C 1.510 178.351 176.870 -0.048 0.000 1.096 186 L CA 0.915 55.741 54.840 -0.023 0.000 0.857 186 L CB -0.251 41.800 42.059 -0.013 0.000 1.026 186 L HN 0.930 nan 8.230 nan 0.000 0.469 187 Q N 0.199 119.950 119.800 -0.082 0.000 2.331 187 Q HA 0.745 5.084 4.340 -0.001 0.000 0.272 187 Q C -0.510 175.434 176.000 -0.092 0.000 1.062 187 Q CA -0.192 55.562 55.803 -0.081 0.000 0.806 187 Q CB 1.692 30.374 28.738 -0.093 0.000 1.312 187 Q HN 0.217 nan 8.270 nan 0.000 0.431 188 A N 0.939 123.715 122.820 -0.073 0.000 2.366 188 A HA 0.758 5.077 4.320 -0.001 0.000 0.249 188 A C 0.976 178.504 177.584 -0.093 0.000 1.084 188 A CA 0.434 52.426 52.037 -0.074 0.000 0.794 188 A CB 0.144 19.107 19.000 -0.061 0.000 1.034 188 A HN 1.704 nan 8.150 nan 0.000 0.491 189 G N 0.529 109.268 108.800 -0.101 0.000 2.599 189 G HA2 0.395 4.354 3.960 -0.001 0.000 0.264 189 G HA3 0.395 4.354 3.960 -0.001 0.000 0.264 189 G C -0.113 174.708 174.900 -0.131 0.000 1.200 189 G CA -0.632 44.397 45.100 -0.119 0.000 0.896 189 G HN 0.761 nan 8.290 nan 0.000 0.536 190 N N 0.205 118.820 118.700 -0.142 0.000 2.515 190 N HA 0.349 5.088 4.740 -0.001 0.000 0.279 190 N C -2.350 173.031 175.510 -0.215 0.000 1.164 190 N CA -1.033 51.934 53.050 -0.139 0.000 0.982 190 N CB 0.818 39.247 38.487 -0.098 0.000 1.170 190 N HN 0.168 nan 8.380 nan 0.000 0.474 191 P HA 0.013 nan 4.420 nan 0.000 0.267 191 P C -0.348 176.861 177.300 -0.152 0.000 1.200 191 P CA 0.325 63.321 63.100 -0.174 0.000 0.772 191 P CB 0.291 31.949 31.700 -0.069 0.000 0.855 192 H N 0.592 119.652 119.070 -0.017 0.000 2.803 192 H HA 0.141 4.697 4.556 -0.001 0.000 0.330 192 H C -0.128 175.195 175.328 -0.008 0.000 1.057 192 H CA 0.020 56.058 56.048 -0.016 0.000 1.458 192 H CB 0.353 30.104 29.762 -0.017 0.000 1.470 192 H HN 0.088 nan 8.280 nan 0.000 0.560 193 V N 6.261 126.241 119.914 0.109 0.000 2.347 193 V HA 0.336 4.456 4.120 -0.001 0.000 0.280 193 V C 0.377 176.506 176.094 0.058 0.000 1.021 193 V CA -0.559 61.779 62.300 0.064 0.000 0.847 193 V CB 0.954 32.797 31.823 0.034 0.000 0.990 193 V HN 0.644 nan 8.190 nan 0.000 0.444 194 R N 2.962 123.496 120.500 0.057 0.000 2.774 194 R HA 0.502 4.841 4.340 -0.001 0.000 0.272 194 R C -0.700 175.641 176.300 0.070 0.000 1.000 194 R CA -1.080 55.048 56.100 0.047 0.000 0.906 194 R CB 2.067 32.392 30.300 0.042 0.000 1.227 194 R HN 0.590 nan 8.270 nan 0.000 0.468 195 K N 0.892 121.341 120.400 0.082 0.000 2.414 195 K HA 0.090 4.409 4.320 -0.001 0.000 0.272 195 K C 0.576 177.296 176.600 0.199 0.000 0.993 195 K CA 0.177 56.541 56.287 0.128 0.000 0.964 195 K CB 0.477 33.069 32.500 0.153 0.000 0.925 195 K HN 0.698 nan 8.250 nan 0.000 0.487 196 S N 0.697 116.482 115.700 0.142 0.000 2.600 196 S HA 0.025 4.494 4.470 -0.001 0.000 0.265 196 S C 1.438 176.064 174.600 0.043 0.000 1.325 196 S CA -0.923 57.336 58.200 0.098 0.000 1.002 196 S CB 1.128 64.347 63.200 0.031 0.000 0.921 196 S HN 0.332 nan 8.310 nan 0.000 0.554 197 V N 1.992 121.838 119.914 -0.114 0.000 2.324 197 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 197 V C 2.942 178.699 176.094 -0.562 0.000 1.060 197 V CA 2.429 64.392 62.300 -0.561 0.000 1.042 197 V CB -1.744 29.879 31.823 -0.334 0.000 0.650 197 V HN 1.035 nan 8.190 nan 0.000 0.450 198 A N -0.729 121.940 122.820 -0.252 0.000 2.121 198 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 198 A C 2.105 179.614 177.584 -0.125 0.000 1.154 198 A CA 1.590 53.522 52.037 -0.175 0.000 0.679 198 A CB -0.408 18.535 19.000 -0.095 0.000 0.795 198 A HN 0.671 nan 8.150 nan 0.000 0.458 199 E N -1.270 118.882 120.200 -0.079 0.000 2.216 199 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 199 E C 1.231 177.882 176.600 0.083 0.000 0.988 199 E CA 1.305 57.720 56.400 0.025 0.000 0.834 199 E CB -0.090 29.661 29.700 0.086 0.000 0.772 199 E HN 0.942 nan 8.360 nan 0.000 0.479 200 F N -1.784 118.167 119.950 0.003 0.000 2.728 200 F HA 0.568 5.095 4.527 -0.001 0.000 0.314 200 F C 0.160 175.962 175.800 0.003 0.000 1.094 200 F CA -0.738 57.264 58.000 0.003 0.000 1.217 200 F CB 0.510 39.511 39.000 0.001 0.000 1.056 200 F HN -0.186 nan 8.300 nan 0.000 0.577 201 A N 0.818 123.417 122.820 -0.368 0.000 2.435 201 A HA 0.684 5.003 4.320 -0.001 0.000 0.304 201 A C -1.205 176.284 177.584 -0.158 0.000 1.064 201 A CA -0.532 51.354 52.037 -0.252 0.000 0.727 201 A CB 1.458 20.183 19.000 -0.459 0.000 1.284 201 A HN 0.375 nan 8.150 nan 0.000 0.415 202 E N 1.593 121.747 120.200 -0.077 0.000 2.248 202 E HA 0.641 4.991 4.350 -0.001 0.000 0.267 202 E C -1.644 174.932 176.600 -0.040 0.000 0.877 202 E CA -0.523 55.845 56.400 -0.053 0.000 0.759 202 E CB 1.395 31.079 29.700 -0.025 0.000 1.182 202 E HN 0.592 nan 8.360 nan 0.000 0.418 203 I N 5.456 126.003 120.570 -0.038 0.000 2.362 203 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 203 I C -0.393 175.713 176.117 -0.017 0.000 0.994 203 I CA -0.752 60.533 61.300 -0.025 0.000 1.158 203 I CB 1.415 39.398 38.000 -0.028 0.000 1.315 203 I HN 0.450 nan 8.210 nan 0.000 0.451 204 I N 6.334 126.899 120.570 -0.010 0.000 2.362 204 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 204 I C 0.098 176.212 176.117 -0.004 0.000 0.994 204 I CA -0.300 60.996 61.300 -0.006 0.000 1.158 204 I CB 1.307 39.306 38.000 -0.002 0.000 1.315 204 I HN 0.628 nan 8.210 nan 0.000 0.451 205 E N 0.000 120.197 120.200 -0.004 0.000 2.725 205 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 205 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 205 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440