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_C DATA FIRST_RESID 0 DATA SEQUENCE GXXNDYLNFL DGRVSVRRFD PDAVLPNDLI KDXLEHASYA PSGNNFQPWR DATA SEQUENCE VVVVKNKNKQ EDLKKLAALQ PQVATASAVF LLFGDENAYD LTWWQEFHVQ DATA SEQUENCE KGIITXXEAA 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.831 174.900 -0.115 0.000 0.946 0 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 4 D N 0.623 120.952 120.400 -0.117 0.000 2.117 4 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 4 D C 1.347 177.603 176.300 -0.073 0.000 0.987 4 D CA 1.420 55.321 54.000 -0.165 0.000 0.829 4 D CB -0.320 40.267 40.800 -0.355 0.000 0.961 4 D HN 0.430 nan 8.370 nan 0.000 0.460 5 Y N 0.714 121.054 120.300 0.067 0.000 2.263 5 Y HA 0.018 4.568 4.550 -0.000 0.000 0.292 5 Y C 2.449 178.438 175.900 0.149 0.000 1.130 5 Y CA 0.254 58.420 58.100 0.110 0.000 1.179 5 Y CB -0.713 37.784 38.460 0.062 0.000 0.998 5 Y HN -0.044 nan 8.280 nan 0.000 0.532 6 L N -0.262 121.093 121.223 0.220 0.000 2.017 6 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 6 L C 2.075 179.014 176.870 0.115 0.000 1.073 6 L CA 1.271 56.196 54.840 0.142 0.000 0.745 6 L CB -0.504 41.611 42.059 0.092 0.000 0.894 6 L HN 0.229 nan 8.230 nan 0.000 0.432 7 N N -0.112 118.650 118.700 0.104 0.000 2.104 7 N HA -0.243 4.496 4.740 -0.000 0.000 0.190 7 N C 1.651 177.226 175.510 0.109 0.000 1.024 7 N CA 1.376 54.477 53.050 0.084 0.000 0.853 7 N CB -0.462 38.062 38.487 0.062 0.000 1.008 7 N HN 0.237 nan 8.380 nan 0.000 0.424 8 F N 1.662 121.638 119.950 0.043 0.000 2.075 8 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 8 F C 2.074 177.905 175.800 0.052 0.000 1.113 8 F CA 1.080 59.109 58.000 0.048 0.000 1.218 8 F CB -0.537 38.508 39.000 0.075 0.000 0.984 8 F HN -0.072 nan 8.300 nan 0.000 0.472 9 L N 0.124 121.291 121.223 -0.093 0.000 2.042 9 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 9 L C 2.082 178.856 176.870 -0.161 0.000 1.076 9 L CA 1.598 56.320 54.840 -0.196 0.000 0.749 9 L CB -0.900 41.161 42.059 0.004 0.000 0.893 9 L HN 0.092 nan 8.230 nan 0.000 0.432 10 D N 0.027 120.397 120.400 -0.051 0.000 2.263 10 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 10 D C 2.098 178.454 176.300 0.093 0.000 0.971 10 D CA 1.270 55.291 54.000 0.036 0.000 0.867 10 D CB -0.252 40.588 40.800 0.068 0.000 0.929 10 D HN 0.356 nan 8.370 nan 0.000 0.492 11 G N 0.073 108.842 108.800 -0.052 0.000 2.598 11 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.215 11 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.215 11 G C 1.064 175.914 174.900 -0.083 0.000 1.131 11 G CA -0.234 44.824 45.100 -0.070 0.000 0.785 11 G HN 0.024 nan 8.290 nan 0.000 0.539 12 R N 0.751 121.188 120.500 -0.106 0.000 2.449 12 R HA 0.305 4.645 4.340 -0.000 0.000 0.296 12 R C -0.806 175.538 176.300 0.074 0.000 1.047 12 R CA 0.300 56.360 56.100 -0.066 0.000 1.018 12 R CB 0.226 30.456 30.300 -0.116 0.000 0.962 12 R HN 0.066 nan 8.270 nan 0.000 0.428 13 V N 1.142 121.068 119.914 0.020 0.000 3.232 13 V HA 0.358 4.477 4.120 -0.000 0.000 0.303 13 V C -0.241 175.851 176.094 -0.003 0.000 1.311 13 V CA -1.144 61.158 62.300 0.004 0.000 1.061 13 V CB 2.100 33.844 31.823 -0.131 0.000 1.085 13 V HN 0.658 nan 8.190 nan 0.000 0.447 14 S N 0.928 116.620 115.700 -0.013 0.000 2.474 14 S HA 0.584 5.054 4.470 -0.000 0.000 0.276 14 S C -0.332 174.228 174.600 -0.067 0.000 1.227 14 S CA -0.324 57.867 58.200 -0.015 0.000 1.050 14 S CB 0.992 64.187 63.200 -0.008 0.000 0.939 14 S HN 0.544 nan 8.310 nan 0.000 0.490 15 V N 5.295 125.156 119.914 -0.088 0.000 2.417 15 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 15 V C 0.598 176.422 176.094 -0.451 0.000 1.024 15 V CA -0.598 61.550 62.300 -0.254 0.000 0.861 15 V CB 1.616 33.288 31.823 -0.252 0.000 0.985 15 V HN 0.863 nan 8.190 nan 0.000 0.436 16 R N 2.725 122.967 120.500 -0.431 0.000 2.476 16 R HA 0.341 4.681 4.340 -0.000 0.000 0.276 16 R C 0.275 176.326 176.300 -0.415 0.000 0.941 16 R CA -0.204 55.676 56.100 -0.367 0.000 1.088 16 R CB 0.763 30.971 30.300 -0.153 0.000 1.216 16 R HN 0.483 nan 8.270 nan 0.000 0.533 17 R N 1.015 121.214 120.500 -0.501 0.000 2.275 17 R HA 0.311 4.651 4.340 -0.000 0.000 0.326 17 R C -1.242 174.836 176.300 -0.370 0.000 0.973 17 R CA -0.300 55.614 56.100 -0.310 0.000 0.854 17 R CB 0.827 31.023 30.300 -0.174 0.000 1.156 17 R HN -0.153 nan 8.270 nan 0.000 0.487 18 F N 0.272 120.232 119.950 0.017 0.000 2.541 18 F HA 0.196 4.723 4.527 -0.000 0.000 0.331 18 F C 0.694 176.509 175.800 0.024 0.000 1.057 18 F CA -1.270 56.747 58.000 0.028 0.000 0.975 18 F CB 1.052 40.081 39.000 0.049 0.000 1.246 18 F HN 0.283 nan 8.300 nan 0.000 0.484 19 D N 3.263 123.815 120.400 0.254 0.000 2.339 19 D HA 0.204 4.843 4.640 -0.000 0.000 0.241 19 D C -1.761 174.615 176.300 0.127 0.000 1.183 19 D CA -2.346 51.736 54.000 0.138 0.000 0.859 19 D CB 1.278 42.137 40.800 0.098 0.000 1.067 19 D HN 0.108 nan 8.370 nan 0.000 0.484 20 P HA -0.004 nan 4.420 nan 0.000 0.237 20 P C 0.108 177.444 177.300 0.060 0.000 1.178 20 P CA 0.522 63.670 63.100 0.080 0.000 0.766 20 P CB 0.599 32.337 31.700 0.065 0.000 0.876 21 D N -0.527 119.908 120.400 0.058 0.000 2.379 21 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 21 D C 0.837 177.169 176.300 0.053 0.000 1.065 21 D CA 0.038 54.066 54.000 0.047 0.000 0.848 21 D CB 0.275 41.098 40.800 0.038 0.000 0.949 21 D HN 0.077 nan 8.370 nan 0.000 0.509 22 A N 1.131 123.992 122.820 0.068 0.000 2.450 22 A HA 0.345 4.665 4.320 -0.000 0.000 0.255 22 A C 0.242 177.886 177.584 0.101 0.000 1.096 22 A CA -0.101 51.986 52.037 0.083 0.000 0.778 22 A CB 0.566 19.623 19.000 0.094 0.000 1.031 22 A HN -0.045 nan 8.150 nan 0.000 0.494 23 V N 3.977 123.954 119.914 0.104 0.000 2.394 23 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 23 V C -0.241 175.937 176.094 0.140 0.000 1.031 23 V CA -0.501 61.853 62.300 0.092 0.000 0.881 23 V CB 1.271 33.130 31.823 0.059 0.000 0.982 23 V HN 0.780 nan 8.190 nan 0.000 0.451 24 L N 9.361 130.631 121.223 0.078 0.000 2.259 24 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 24 L C -2.465 174.370 176.870 -0.060 0.000 1.051 24 L CA -1.846 52.977 54.840 -0.030 0.000 0.824 24 L CB 1.042 42.978 42.059 -0.204 0.000 1.206 24 L HN 0.372 nan 8.230 nan 0.000 0.429 25 P HA 0.178 nan 4.420 nan 0.000 0.269 25 P C 0.041 177.294 177.300 -0.078 0.000 1.209 25 P CA -0.035 63.041 63.100 -0.041 0.000 0.776 25 P CB 0.593 32.283 31.700 -0.017 0.000 0.876 26 N N 1.721 120.385 118.700 -0.061 0.000 2.166 26 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 26 N C 0.951 176.421 175.510 -0.066 0.000 1.019 26 N CA 1.362 54.370 53.050 -0.069 0.000 0.856 26 N CB -0.521 37.936 38.487 -0.050 0.000 0.993 26 N HN 0.460 nan 8.380 nan 0.000 0.426 27 D N 0.931 121.298 120.400 -0.054 0.000 2.123 27 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 27 D C 2.116 178.359 176.300 -0.095 0.000 0.992 27 D CA 0.547 54.517 54.000 -0.049 0.000 0.833 27 D CB -0.245 40.539 40.800 -0.027 0.000 0.954 27 D HN 0.250 nan 8.370 nan 0.000 0.455 28 L N 0.165 121.295 121.223 -0.155 0.000 2.109 28 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 28 L C 2.461 179.164 176.870 -0.279 0.000 1.086 28 L CA 0.526 55.174 54.840 -0.320 0.000 0.760 28 L CB -0.308 41.515 42.059 -0.395 0.000 0.910 28 L HN 0.053 nan 8.230 nan 0.000 0.437 29 I N 0.224 120.699 120.570 -0.158 0.000 2.208 29 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 29 I C 2.521 178.636 176.117 -0.004 0.000 1.097 29 I CA 1.590 62.864 61.300 -0.043 0.000 1.363 29 I CB -0.237 37.709 38.000 -0.090 0.000 1.051 29 I HN 0.239 nan 8.210 nan 0.000 0.413 30 K N 0.293 120.673 120.400 -0.034 0.000 2.057 30 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 30 K C 0.666 177.270 176.600 0.006 0.000 1.050 30 K CA 0.706 56.992 56.287 -0.001 0.000 0.935 30 K CB -0.214 32.283 32.500 -0.004 0.000 0.715 30 K HN 0.258 nan 8.250 nan 0.000 0.439 34 E N 0.805 120.959 120.200 -0.077 0.000 2.031 34 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 34 E C 1.856 178.060 176.600 -0.660 0.000 0.994 34 E CA 1.669 57.913 56.400 -0.260 0.000 0.800 34 E CB 0.115 29.671 29.700 -0.240 0.000 0.752 34 E HN 0.482 nan 8.360 nan 0.000 0.447 35 H N -0.540 118.273 119.070 -0.427 0.000 2.389 35 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 35 H C 2.035 177.078 175.328 -0.475 0.000 1.081 35 H CA 1.243 56.969 56.048 -0.536 0.000 1.345 35 H CB -0.114 29.563 29.762 -0.141 0.000 1.393 35 H HN 0.305 nan 8.280 nan 0.000 0.520 36 A N 1.119 123.745 122.820 -0.324 0.000 1.972 36 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 36 A C 2.651 179.904 177.584 -0.551 0.000 1.169 36 A CA 1.784 53.468 52.037 -0.587 0.000 0.635 36 A CB -0.623 17.778 19.000 -1.000 0.000 0.810 36 A HN 0.518 nan 8.150 nan 0.000 0.446 37 S N -1.378 114.167 115.700 -0.259 0.000 2.500 37 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 37 S C 1.478 176.237 174.600 0.265 0.000 0.989 37 S CA 1.026 59.281 58.200 0.091 0.000 0.951 37 S CB -0.732 62.619 63.200 0.251 0.000 0.759 37 S HN 0.536 nan 8.310 nan 0.000 0.523 38 Y N 2.299 122.655 120.300 0.093 0.000 2.616 38 Y HA 0.471 5.020 4.550 -0.000 0.000 0.296 38 Y C 1.655 177.632 175.900 0.127 0.000 1.154 38 Y CA -1.060 57.112 58.100 0.120 0.000 1.325 38 Y CB -1.574 36.929 38.460 0.072 0.000 1.007 38 Y HN 0.397 nan 8.280 nan 0.000 0.542 39 A N 2.827 125.766 122.820 0.199 0.000 2.555 39 A HA 0.136 4.456 4.320 -0.000 0.000 0.233 39 A C -1.821 175.981 177.584 0.363 0.000 1.060 39 A CA -0.785 51.354 52.037 0.171 0.000 0.759 39 A CB -0.573 18.411 19.000 -0.027 0.000 0.995 39 A HN 0.063 nan 8.150 nan 0.000 0.506 40 P HA 0.390 nan 4.420 nan 0.000 0.276 40 P C -0.623 176.920 177.300 0.405 0.000 1.244 40 P CA -0.127 63.159 63.100 0.310 0.000 0.801 40 P CB 1.368 33.187 31.700 0.198 0.000 1.006 41 S N -0.543 115.369 115.700 0.353 0.000 2.550 41 S HA 0.616 5.086 4.470 -0.000 0.000 0.270 41 S C -0.032 174.727 174.600 0.265 0.000 1.145 41 S CA -0.837 57.559 58.200 0.325 0.000 0.852 41 S CB 0.851 64.199 63.200 0.246 0.000 1.119 41 S HN 0.575 nan 8.310 nan 0.000 0.465 42 G N 1.240 110.209 108.800 0.281 0.000 2.272 42 G HA2 0.304 4.264 3.960 -0.000 0.000 0.247 42 G HA3 0.304 4.264 3.960 -0.000 0.000 0.247 42 G C 0.492 175.581 174.900 0.315 0.000 1.272 42 G CA -0.068 45.177 45.100 0.242 0.000 0.921 42 G HN 0.987 nan 8.290 nan 0.000 0.495 43 N N 0.843 119.632 118.700 0.149 0.000 2.708 43 N HA -0.251 4.488 4.740 -0.000 0.000 0.251 43 N C 0.917 176.527 175.510 0.166 0.000 1.123 43 N CA 1.346 54.446 53.050 0.082 0.000 0.739 43 N CB -0.839 37.572 38.487 -0.127 0.000 1.113 43 N HN 0.918 nan 8.380 nan 0.000 0.561 44 N N -1.475 117.360 118.700 0.225 0.000 2.725 44 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 44 N C 0.466 176.141 175.510 0.274 0.000 1.103 44 N CA 0.893 54.107 53.050 0.273 0.000 0.707 44 N CB -1.442 37.270 38.487 0.375 0.000 1.043 44 N HN 0.375 nan 8.380 nan 0.000 0.553 45 F N 0.579 120.711 119.950 0.303 0.000 2.293 45 F HA 0.025 4.551 4.527 -0.000 0.000 0.300 45 F C 1.406 176.924 175.800 -0.470 0.000 1.086 45 F CA 1.507 59.571 58.000 0.107 0.000 1.375 45 F CB -0.207 38.882 39.000 0.148 0.000 1.045 45 F HN 0.264 nan 8.300 nan 0.000 0.516 46 Q N -0.332 119.162 119.800 -0.511 0.000 2.443 46 Q HA -0.197 4.143 4.340 -0.000 0.000 0.337 46 Q C -2.041 173.047 176.000 -1.520 0.000 1.401 46 Q CA 0.267 55.184 55.803 -1.477 0.000 0.943 46 Q CB -1.402 26.767 28.738 -0.950 0.000 1.177 46 Q HN 0.286 nan 8.270 nan 0.000 0.394 47 P HA -0.076 nan 4.420 nan 0.000 0.255 47 P C -0.433 176.458 177.300 -0.681 0.000 1.301 47 P CA 0.229 62.806 63.100 -0.872 0.000 0.817 47 P CB -0.315 30.887 31.700 -0.830 0.000 1.259 48 W N 1.335 122.361 121.300 -0.456 0.000 2.218 48 W HA 0.531 5.191 4.660 -0.000 0.000 0.326 48 W C 0.098 176.263 176.519 -0.590 0.000 1.276 48 W CA -0.763 56.241 57.345 -0.569 0.000 1.210 48 W CB 0.146 29.066 29.460 -0.901 0.000 1.143 48 W HN -0.257 nan 8.180 nan 0.000 0.563 49 R N 2.287 122.570 120.500 -0.361 0.000 2.686 49 R HA 0.709 5.049 4.340 -0.000 0.000 0.286 49 R C -1.532 174.687 176.300 -0.136 0.000 0.969 49 R CA -1.371 54.452 56.100 -0.461 0.000 0.898 49 R CB 1.792 31.307 30.300 -1.309 0.000 1.183 49 R HN 0.536 nan 8.270 nan 0.000 0.456 50 V N 1.961 121.884 119.914 0.015 0.000 2.709 50 V HA 0.508 4.627 4.120 -0.000 0.000 0.308 50 V C -0.487 175.745 176.094 0.231 0.000 1.062 50 V CA -0.899 61.511 62.300 0.183 0.000 0.901 50 V CB 2.653 34.579 31.823 0.171 0.000 1.003 50 V HN 0.425 nan 8.190 nan 0.000 0.425 51 V N 4.524 124.624 119.914 0.309 0.000 2.444 51 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 51 V C -0.426 175.718 176.094 0.084 0.000 1.022 51 V CA -0.604 61.826 62.300 0.217 0.000 0.850 51 V CB 2.001 34.012 31.823 0.314 0.000 0.992 51 V HN 0.614 nan 8.190 nan 0.000 0.426 52 V N 5.722 125.595 119.914 -0.069 0.000 2.370 52 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 52 V C -0.083 175.915 176.094 -0.160 0.000 1.023 52 V CA -0.607 61.523 62.300 -0.283 0.000 0.857 52 V CB 1.775 33.262 31.823 -0.560 0.000 0.985 52 V HN 0.602 nan 8.190 nan 0.000 0.443 53 V N 5.423 125.273 119.914 -0.107 0.000 2.350 53 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 53 V C 0.204 176.259 176.094 -0.065 0.000 1.028 53 V CA -0.529 61.749 62.300 -0.036 0.000 0.860 53 V CB 1.308 33.156 31.823 0.043 0.000 0.990 53 V HN 0.870 nan 8.190 nan 0.000 0.453 54 K N 5.090 125.453 120.400 -0.062 0.000 2.624 54 K HA 0.400 4.720 4.320 -0.000 0.000 0.200 54 K C -0.704 175.882 176.600 -0.022 0.000 1.036 54 K CA -0.296 55.957 56.287 -0.057 0.000 1.029 54 K CB 0.262 32.710 32.500 -0.086 0.000 1.317 54 K HN 0.702 nan 8.250 nan 0.000 0.555 55 N N 3.491 122.190 118.700 -0.002 0.000 3.063 55 N HA 0.037 4.777 4.740 -0.000 0.000 0.242 55 N C -0.114 175.410 175.510 0.024 0.000 1.146 55 N CA -0.328 52.730 53.050 0.014 0.000 0.974 55 N CB 1.187 39.687 38.487 0.023 0.000 1.584 55 N HN 0.244 nan 8.380 nan 0.000 0.636 56 K N 1.773 122.186 120.400 0.021 0.000 2.147 56 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 56 K C 1.130 177.747 176.600 0.029 0.000 1.049 56 K CA 1.026 57.328 56.287 0.024 0.000 0.936 56 K CB -0.048 32.466 32.500 0.023 0.000 0.722 56 K HN 0.510 nan 8.250 nan 0.000 0.446 57 N N 1.331 120.052 118.700 0.035 0.000 2.084 57 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 57 N C 1.616 177.163 175.510 0.062 0.000 1.030 57 N CA 1.251 54.327 53.050 0.043 0.000 0.849 57 N CB -0.139 38.377 38.487 0.047 0.000 1.012 57 N HN 0.277 nan 8.380 nan 0.000 0.423 58 K N 0.787 121.243 120.400 0.093 0.000 2.097 58 K HA -0.076 4.243 4.320 -0.000 0.000 0.206 58 K C 2.029 178.667 176.600 0.063 0.000 1.049 58 K CA 0.970 57.351 56.287 0.156 0.000 0.933 58 K CB -0.115 32.507 32.500 0.203 0.000 0.717 58 K HN 0.329 nan 8.250 nan 0.000 0.442 59 Q N 0.491 120.314 119.800 0.039 0.000 2.224 59 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 59 Q C 1.838 177.827 176.000 -0.017 0.000 0.970 59 Q CA 0.885 56.695 55.803 0.013 0.000 0.865 59 Q CB 0.146 28.896 28.738 0.020 0.000 0.922 59 Q HN 0.247 nan 8.270 nan 0.000 0.445 60 E N 0.900 121.092 120.200 -0.014 0.000 2.072 60 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 60 E C 1.481 178.036 176.600 -0.076 0.000 0.985 60 E CA 0.925 57.309 56.400 -0.027 0.000 0.801 60 E CB -0.040 29.655 29.700 -0.008 0.000 0.750 60 E HN 0.374 nan 8.360 nan 0.000 0.452 61 D N 0.801 121.130 120.400 -0.119 0.000 2.097 61 D HA -0.122 4.517 4.640 -0.000 0.000 0.195 61 D C 2.229 178.326 176.300 -0.339 0.000 0.989 61 D CA 0.685 54.522 54.000 -0.272 0.000 0.827 61 D CB -0.301 40.219 40.800 -0.468 0.000 0.966 61 D HN 0.160 nan 8.370 nan 0.000 0.456 62 L N 0.677 121.728 121.223 -0.286 0.000 2.131 62 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 62 L C 2.463 179.258 176.870 -0.124 0.000 1.092 62 L CA 0.974 55.695 54.840 -0.199 0.000 0.759 62 L CB -0.348 41.662 42.059 -0.083 0.000 0.903 62 L HN 0.018 nan 8.230 nan 0.000 0.435 63 K N 0.956 121.303 120.400 -0.089 0.000 2.097 63 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 63 K C 2.016 178.575 176.600 -0.069 0.000 1.049 63 K CA 1.422 57.675 56.287 -0.058 0.000 0.933 63 K CB 0.052 32.534 32.500 -0.031 0.000 0.717 63 K HN 0.228 nan 8.250 nan 0.000 0.442 64 K N 0.391 120.739 120.400 -0.086 0.000 2.209 64 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 64 K C 1.689 178.239 176.600 -0.084 0.000 1.048 64 K CA 1.023 57.263 56.287 -0.078 0.000 0.940 64 K CB 0.020 32.471 32.500 -0.083 0.000 0.729 64 K HN 0.243 nan 8.250 nan 0.000 0.451 65 L N -0.374 120.783 121.223 -0.109 0.000 2.592 65 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 65 L C 1.154 177.955 176.870 -0.115 0.000 1.127 65 L CA -0.201 54.577 54.840 -0.103 0.000 0.884 65 L CB 0.291 42.282 42.059 -0.113 0.000 1.065 65 L HN -0.000 nan 8.230 nan 0.000 0.457 66 A N 0.038 122.795 122.820 -0.104 0.000 2.701 66 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 66 A C 1.269 178.807 177.584 -0.077 0.000 1.197 66 A CA 0.297 52.268 52.037 -0.110 0.000 0.963 66 A CB -0.021 18.921 19.000 -0.096 0.000 1.175 66 A HN 0.269 nan 8.150 nan 0.000 0.531 67 A N -0.588 122.193 122.820 -0.066 0.000 2.822 67 A HA -0.164 4.156 4.320 -0.000 0.000 0.287 67 A C 0.981 178.543 177.584 -0.036 0.000 1.479 67 A CA 0.889 52.897 52.037 -0.047 0.000 0.779 67 A CB -2.622 16.351 19.000 -0.046 0.000 1.022 67 A HN 1.640 nan 8.150 nan 0.000 0.532 68 L N -3.116 118.085 121.223 -0.037 0.000 4.001 68 L HA -0.275 4.065 4.340 -0.000 0.000 0.413 68 L C 0.662 177.521 176.870 -0.017 0.000 1.185 68 L CA 1.241 56.065 54.840 -0.026 0.000 0.963 68 L CB -2.013 40.033 42.059 -0.021 0.000 1.976 68 L HN 0.847 nan 8.230 nan 0.000 0.939 69 Q N 1.443 121.232 119.800 -0.018 0.000 2.281 69 Q HA 0.084 4.424 4.340 -0.000 0.000 0.267 69 Q C -0.949 175.058 176.000 0.012 0.000 1.053 69 Q CA -1.294 54.505 55.803 -0.006 0.000 0.905 69 Q CB 0.817 29.550 28.738 -0.008 0.000 1.195 69 Q HN 0.160 nan 8.270 nan 0.000 0.398 70 P HA -0.250 nan 4.420 nan 0.000 0.220 70 P C 1.023 178.368 177.300 0.076 0.000 1.148 70 P CA 1.212 64.332 63.100 0.032 0.000 0.803 70 P CB 0.231 31.943 31.700 0.019 0.000 0.782 71 Q N 0.188 120.049 119.800 0.102 0.000 2.226 71 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 71 Q C 1.887 178.023 176.000 0.227 0.000 0.975 71 Q CA 1.344 57.291 55.803 0.239 0.000 0.866 71 Q CB -1.722 27.166 28.738 0.249 0.000 0.915 71 Q HN 0.126 nan 8.270 nan 0.000 0.440 72 V N 1.677 121.663 119.914 0.119 0.000 2.407 72 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 72 V C 2.456 178.585 176.094 0.058 0.000 1.055 72 V CA 1.923 64.267 62.300 0.074 0.000 1.049 72 V CB -0.855 30.986 31.823 0.030 0.000 0.662 72 V HN 0.534 nan 8.190 nan 0.000 0.455 73 A N 0.220 123.074 122.820 0.058 0.000 2.095 73 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 73 A C 2.308 179.930 177.584 0.063 0.000 1.162 73 A CA 1.300 53.364 52.037 0.045 0.000 0.753 73 A CB -0.416 18.602 19.000 0.029 0.000 0.840 73 A HN 0.589 nan 8.150 nan 0.000 0.468 74 T N -2.451 112.168 114.554 0.107 0.000 3.051 74 T HA 0.476 4.826 4.350 -0.000 0.000 0.255 74 T C 1.030 175.804 174.700 0.123 0.000 1.085 74 T CA 0.493 62.674 62.100 0.134 0.000 1.109 74 T CB -0.476 68.505 68.868 0.189 0.000 0.921 74 T HN 0.553 nan 8.240 nan 0.000 0.488 75 A N 1.516 124.371 122.820 0.058 0.000 2.507 75 A HA 0.434 4.754 4.320 -0.000 0.000 0.235 75 A C 1.727 179.247 177.584 -0.107 0.000 1.070 75 A CA 0.084 51.995 52.037 -0.210 0.000 0.768 75 A CB 0.034 18.851 19.000 -0.306 0.000 1.011 75 A HN 0.346 nan 8.150 nan 0.000 0.502 76 S N 0.410 116.035 115.700 -0.124 0.000 2.399 76 S HA 0.233 4.702 4.470 -0.000 0.000 0.231 76 S C 0.834 175.408 174.600 -0.043 0.000 1.022 76 S CA 1.295 59.479 58.200 -0.027 0.000 0.983 76 S CB -0.279 62.950 63.200 0.048 0.000 0.803 76 S HN 1.476 nan 8.310 nan 0.000 0.480 77 A N 0.141 122.928 122.820 -0.054 0.000 2.604 77 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 77 A C -1.456 176.137 177.584 0.016 0.000 1.067 77 A CA -0.585 51.419 52.037 -0.055 0.000 0.683 77 A CB 1.278 20.196 19.000 -0.137 0.000 1.281 77 A HN 0.024 nan 8.150 nan 0.000 0.407 78 V N 1.701 121.612 119.914 -0.005 0.000 2.334 78 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 78 V C -1.202 174.949 176.094 0.094 0.000 1.016 78 V CA -0.213 62.143 62.300 0.094 0.000 0.832 78 V CB 0.626 32.490 31.823 0.069 0.000 0.999 78 V HN 0.635 nan 8.190 nan 0.000 0.439 79 F N 5.316 125.276 119.950 0.017 0.000 2.421 79 F HA 0.491 5.018 4.527 -0.000 0.000 0.358 79 F C 0.301 176.135 175.800 0.056 0.000 1.115 79 F CA -0.615 57.411 58.000 0.044 0.000 1.160 79 F CB 0.867 39.885 39.000 0.031 0.000 1.123 79 F HN 0.227 nan 8.300 nan 0.000 0.508 80 L N 5.574 126.920 121.223 0.205 0.000 2.265 80 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 80 L C -0.566 176.296 176.870 -0.014 0.000 1.033 80 L CA -0.418 54.469 54.840 0.080 0.000 0.814 80 L CB 0.778 42.940 42.059 0.171 0.000 1.203 80 L HN 0.444 nan 8.230 nan 0.000 0.423 81 L N 4.108 125.222 121.223 -0.182 0.000 2.282 81 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 81 L C -0.697 175.912 176.870 -0.434 0.000 1.033 81 L CA -0.256 54.500 54.840 -0.140 0.000 0.807 81 L CB 0.993 43.053 42.059 0.002 0.000 1.209 81 L HN 0.392 nan 8.230 nan 0.000 0.423 82 F N 0.299 120.182 119.950 -0.112 0.000 2.598 82 F HA 0.765 5.292 4.527 -0.000 0.000 0.327 82 F C 0.722 176.354 175.800 -0.280 0.000 1.057 82 F CA -0.786 57.107 58.000 -0.179 0.000 0.957 82 F CB 2.015 40.915 39.000 -0.167 0.000 1.278 82 F HN 0.359 nan 8.300 nan 0.000 0.484 83 G N 0.048 108.813 108.800 -0.058 0.000 2.461 83 G HA2 0.459 4.419 3.960 -0.000 0.000 0.323 83 G HA3 0.459 4.419 3.960 -0.000 0.000 0.323 83 G C -2.153 172.586 174.900 -0.269 0.000 1.229 83 G CA -0.410 44.581 45.100 -0.180 0.000 0.941 83 G HN 0.484 nan 8.290 nan 0.000 0.477 84 D N 1.158 121.300 120.400 -0.430 0.000 2.414 84 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 84 D C 1.095 177.223 176.300 -0.286 0.000 1.070 84 D CA -0.490 53.284 54.000 -0.377 0.000 0.839 84 D CB 1.632 42.107 40.800 -0.542 0.000 1.079 84 D HN 0.455 nan 8.370 nan 0.000 0.521 85 E N 2.080 122.211 120.200 -0.114 0.000 2.204 85 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 85 E C 0.867 177.400 176.600 -0.111 0.000 0.990 85 E CA 0.561 56.931 56.400 -0.051 0.000 0.821 85 E CB 0.238 29.941 29.700 0.005 0.000 0.750 85 E HN 0.436 nan 8.360 nan 0.000 0.477 86 N N 0.456 119.083 118.700 -0.123 0.000 2.573 86 N HA -0.081 4.659 4.740 -0.000 0.000 0.187 86 N C 1.307 176.680 175.510 -0.228 0.000 1.107 86 N CA 0.685 53.663 53.050 -0.121 0.000 0.918 86 N CB 0.021 38.474 38.487 -0.057 0.000 0.966 86 N HN 0.123 nan 8.380 nan 0.000 0.448 87 A N -0.176 122.391 122.820 -0.421 0.000 2.066 87 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 87 A C 0.345 177.581 177.584 -0.581 0.000 1.157 87 A CA 0.507 52.186 52.037 -0.597 0.000 0.670 87 A CB -0.487 18.023 19.000 -0.817 0.000 0.804 87 A HN 0.215 nan 8.150 nan 0.000 0.453 88 Y N 1.039 121.055 120.300 -0.473 0.000 2.830 88 Y HA 0.301 4.851 4.550 -0.000 0.000 0.371 88 Y C 0.019 175.674 175.900 -0.408 0.000 1.246 88 Y CA -1.200 56.374 58.100 -0.877 0.000 1.890 88 Y CB -0.437 37.484 38.460 -0.897 0.000 1.995 88 Y HN 0.189 nan 8.280 nan 0.000 0.430 89 D N 0.702 121.157 120.400 0.091 0.000 2.392 89 D HA 0.195 4.834 4.640 -0.000 0.000 0.228 89 D C 0.647 177.308 176.300 0.601 0.000 1.074 89 D CA -0.224 53.949 54.000 0.289 0.000 0.838 89 D CB 1.058 42.001 40.800 0.237 0.000 1.067 89 D HN 0.338 nan 8.370 nan 0.000 0.511 90 L N 2.503 124.005 121.223 0.464 0.000 2.217 90 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 90 L C 2.051 179.196 176.870 0.459 0.000 1.107 90 L CA 0.850 55.990 54.840 0.500 0.000 0.783 90 L CB -0.204 42.041 42.059 0.311 0.000 0.919 90 L HN 0.444 nan 8.230 nan 0.000 0.442 91 T N -1.148 113.622 114.554 0.361 0.000 2.708 91 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 91 T C 1.341 176.242 174.700 0.334 0.000 1.037 91 T CA 1.636 63.910 62.100 0.291 0.000 1.146 91 T CB -0.381 68.620 68.868 0.221 0.000 0.865 91 T HN 0.548 nan 8.240 nan 0.000 0.435 92 W N 0.450 121.895 121.300 0.240 0.000 2.338 92 W HA -0.168 4.492 4.660 -0.000 0.000 0.304 92 W C 2.081 178.773 176.519 0.288 0.000 1.212 92 W CA 0.866 58.340 57.345 0.215 0.000 1.264 92 W CB -0.627 28.933 29.460 0.167 0.000 1.142 92 W HN 0.373 nan 8.180 nan 0.000 0.512 93 W N 1.487 122.919 121.300 0.220 0.000 2.338 93 W HA -0.269 4.391 4.660 -0.000 0.000 0.304 93 W C 2.474 178.931 176.519 -0.103 0.000 1.212 93 W CA 2.863 60.147 57.345 -0.101 0.000 1.264 93 W CB -0.591 28.989 29.460 0.201 0.000 1.142 93 W HN 0.033 nan 8.180 nan 0.000 0.512 94 Q N -0.553 119.418 119.800 0.285 0.000 2.046 94 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 94 Q C 2.524 178.449 176.000 -0.125 0.000 0.975 94 Q CA 2.262 58.134 55.803 0.115 0.000 0.836 94 Q CB -0.842 28.030 28.738 0.223 0.000 0.896 94 Q HN 0.523 nan 8.270 nan 0.000 0.428 95 E N 1.102 121.226 120.200 -0.128 0.000 2.038 95 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 95 E C 1.531 177.953 176.600 -0.297 0.000 1.000 95 E CA 1.489 57.795 56.400 -0.157 0.000 0.803 95 E CB -1.149 28.504 29.700 -0.078 0.000 0.750 95 E HN 0.414 nan 8.360 nan 0.000 0.448 96 F N 1.036 120.541 119.950 -0.741 0.000 2.069 96 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 96 F C 2.401 177.724 175.800 -0.796 0.000 1.113 96 F CA 2.568 60.035 58.000 -0.889 0.000 1.214 96 F CB -0.302 37.726 39.000 -1.620 0.000 0.978 96 F HN 0.356 nan 8.300 nan 0.000 0.474 97 H N -1.493 117.177 119.070 -0.667 0.000 2.529 97 H HA 0.006 4.561 4.556 -0.000 0.000 0.277 97 H C 2.114 177.153 175.328 -0.481 0.000 0.999 97 H CA 1.138 56.784 56.048 -0.669 0.000 1.256 97 H CB -0.090 29.118 29.762 -0.923 0.000 1.402 97 H HN 0.183 nan 8.280 nan 0.000 0.566 98 V N 0.300 120.032 119.914 -0.303 0.000 2.331 98 V HA -0.180 3.940 4.120 -0.000 0.000 0.242 98 V C 2.472 178.433 176.094 -0.222 0.000 1.034 98 V CA 1.477 63.653 62.300 -0.206 0.000 1.027 98 V CB -0.304 31.437 31.823 -0.138 0.000 0.667 98 V HN 0.433 nan 8.190 nan 0.000 0.457 99 Q N 0.595 120.240 119.800 -0.258 0.000 2.152 99 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 99 Q C 1.861 177.686 176.000 -0.291 0.000 0.985 99 Q CA 1.525 57.183 55.803 -0.241 0.000 0.863 99 Q CB -0.088 28.510 28.738 -0.233 0.000 0.904 99 Q HN 0.444 nan 8.270 nan 0.000 0.422 100 K N -0.700 119.439 120.400 -0.435 0.000 2.487 100 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 100 K C 0.962 177.398 176.600 -0.274 0.000 1.027 100 K CA 0.751 56.783 56.287 -0.424 0.000 1.054 100 K CB 0.055 32.139 32.500 -0.695 0.000 0.824 100 K HN 0.423 nan 8.250 nan 0.000 0.510 101 G N 0.775 109.441 108.800 -0.224 0.000 2.160 101 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.244 101 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.244 101 G C 0.988 175.808 174.900 -0.133 0.000 1.022 101 G CA 0.522 45.532 45.100 -0.151 0.000 0.741 101 G HN 0.323 nan 8.290 nan 0.000 0.508 102 I N -0.430 120.047 120.570 -0.156 0.000 2.585 102 I HA 0.702 4.872 4.170 -0.000 0.000 0.254 102 I C 1.462 177.523 176.117 -0.094 0.000 1.129 102 I CA 1.783 63.017 61.300 -0.110 0.000 1.455 102 I CB -0.430 37.521 38.000 -0.082 0.000 1.111 102 I HN 1.125 nan 8.210 nan 0.000 0.433 103 I N -4.303 116.202 120.570 -0.109 0.000 3.181 103 I HA 0.720 4.889 4.170 -0.000 0.000 0.311 103 I C 0.213 176.289 176.117 -0.069 0.000 1.287 103 I CA -0.476 60.778 61.300 -0.077 0.000 0.958 103 I CB 1.136 39.091 38.000 -0.074 0.000 1.294 103 I HN 0.318 nan 8.210 nan 0.000 0.467 108 A N 1.098 123.989 122.820 0.118 0.000 1.872 108 A HA 0.512 4.831 4.320 -0.000 0.000 0.214 108 A C 2.727 180.459 177.584 0.246 0.000 1.187 108 A CA 2.667 54.847 52.037 0.239 0.000 0.614 108 A CB -0.672 18.418 19.000 0.149 0.000 0.826 108 A HN 1.363 nan 8.150 nan 0.000 0.442 109 A N -0.275 122.631 122.820 0.142 0.000 2.015 109 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 109 A C 2.381 180.008 177.584 0.072 0.000 1.163 109 A CA 1.826 53.928 52.037 0.109 0.000 0.646 109 A CB -0.735 18.312 19.000 0.078 0.000 0.806 109 A HN 0.930 nan 8.150 nan 0.000 0.448 110 A N -0.395 122.462 122.820 0.062 0.000 1.897 110 A HA 0.122 4.441 4.320 -0.000 0.000 0.215 110 A C 2.457 180.044 177.584 0.005 0.000 1.181 110 A CA 2.036 54.092 52.037 0.031 0.000 0.620 110 A CB -0.784 18.233 19.000 0.029 0.000 0.821 110 A HN 0.649 nan 8.150 nan 0.000 0.443 111 R N -0.462 120.051 120.500 0.022 0.000 2.092 111 R HA 0.186 4.526 4.340 -0.000 0.000 0.231 111 R C 2.483 178.632 176.300 -0.252 0.000 1.119 111 R CA 2.037 58.096 56.100 -0.068 0.000 0.970 111 R CB -1.655 28.706 30.300 0.102 0.000 0.864 111 R HN 0.857 nan 8.270 nan 0.000 0.440 112 A N 0.412 123.136 122.820 -0.160 0.000 1.902 112 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 112 A C 2.535 180.067 177.584 -0.086 0.000 1.181 112 A CA 2.141 54.076 52.037 -0.170 0.000 0.623 112 A CB -0.839 18.185 19.000 0.041 0.000 0.818 112 A HN 0.737 nan 8.150 nan 0.000 0.443 113 E N -0.700 119.478 120.200 -0.037 0.000 2.110 113 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 113 E C 2.291 178.870 176.600 -0.035 0.000 0.988 113 E CA 2.451 58.842 56.400 -0.014 0.000 0.804 113 E CB -1.219 28.483 29.700 0.003 0.000 0.745 113 E HN 0.849 nan 8.360 nan 0.000 0.458 114 R N 0.427 120.886 120.500 -0.068 0.000 2.092 114 R HA 0.170 4.510 4.340 -0.000 0.000 0.231 114 R C 2.532 178.772 176.300 -0.101 0.000 1.119 114 R CA 1.434 57.490 56.100 -0.072 0.000 0.970 114 R CB -1.031 29.218 30.300 -0.085 0.000 0.864 114 R HN 0.601 nan 8.270 nan 0.000 0.440 115 I N -0.107 120.349 120.570 -0.190 0.000 2.252 115 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 115 I C 2.936 178.982 176.117 -0.118 0.000 1.102 115 I CA 1.699 62.848 61.300 -0.250 0.000 1.385 115 I CB -0.292 37.495 38.000 -0.355 0.000 1.064 115 I HN 0.345 nan 8.210 nan 0.000 0.414 116 R N 0.666 121.166 120.500 -0.001 0.000 2.091 116 R HA -0.223 4.116 4.340 -0.000 0.000 0.238 116 R C 2.353 178.695 176.300 0.070 0.000 1.136 116 R CA 1.531 57.689 56.100 0.098 0.000 0.959 116 R CB -0.033 30.314 30.300 0.077 0.000 0.856 116 R HN 0.302 nan 8.270 nan 0.000 0.437 117 Q N -0.763 119.054 119.800 0.028 0.000 2.172 117 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 117 Q C 1.697 177.714 176.000 0.028 0.000 0.964 117 Q CA 1.270 57.086 55.803 0.022 0.000 0.855 117 Q CB -0.416 28.332 28.738 0.015 0.000 0.918 117 Q HN 0.487 nan 8.270 nan 0.000 0.444 118 Y N 0.345 120.596 120.300 -0.082 0.000 2.145 118 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 118 Y C 1.737 177.646 175.900 0.015 0.000 1.145 118 Y CA 1.316 59.374 58.100 -0.070 0.000 1.148 118 Y CB -0.377 37.942 38.460 -0.235 0.000 0.981 118 Y HN -0.049 nan 8.280 nan 0.000 0.507 119 F N 0.823 120.761 119.950 -0.020 0.000 2.269 119 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 119 F C 2.088 177.767 175.800 -0.201 0.000 1.082 119 F CA 1.362 59.274 58.000 -0.146 0.000 1.360 119 F CB -0.840 38.121 39.000 -0.066 0.000 1.041 119 F HN 0.129 nan 8.300 nan 0.000 0.512 120 D N -0.007 120.402 120.400 0.015 0.000 2.144 120 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 120 D C 2.478 178.674 176.300 -0.173 0.000 0.978 120 D CA 1.042 55.008 54.000 -0.057 0.000 0.833 120 D CB -0.346 40.431 40.800 -0.039 0.000 0.961 120 D HN 0.235 nan 8.370 nan 0.000 0.470 121 L N -0.648 120.403 121.223 -0.287 0.000 2.131 121 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 121 L C 0.419 176.786 176.870 -0.838 0.000 1.087 121 L CA 0.958 55.478 54.840 -0.532 0.000 0.767 121 L CB -0.098 41.615 42.059 -0.575 0.000 0.917 121 L HN 0.042 nan 8.230 nan 0.000 0.441 122 H N -0.909 117.926 119.070 -0.391 0.000 2.317 122 H HA 0.157 4.713 4.556 -0.000 0.000 0.231 122 H C -1.759 173.473 175.328 -0.161 0.000 1.442 122 H CA -1.652 54.200 56.048 -0.328 0.000 1.336 122 H CB 0.249 29.674 29.762 -0.562 0.000 1.533 122 H HN -0.014 nan 8.280 nan 0.000 0.522 123 P HA -0.214 nan 4.420 nan 0.000 0.220 123 P C 1.452 178.690 177.300 -0.103 0.000 1.148 123 P CA 1.073 64.122 63.100 -0.085 0.000 0.803 123 P CB 0.576 32.217 31.700 -0.098 0.000 0.782 124 E N 0.664 120.835 120.200 -0.048 0.000 2.204 124 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 124 E C 0.847 177.412 176.600 -0.059 0.000 0.990 124 E CA 1.244 57.618 56.400 -0.043 0.000 0.821 124 E CB -1.114 28.588 29.700 0.003 0.000 0.750 124 E HN 0.164 nan 8.360 nan 0.000 0.477 125 D N 1.628 122.028 120.400 -0.000 0.000 2.348 125 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 125 D C 1.218 177.299 176.300 -0.366 0.000 0.970 125 D CA 1.225 55.245 54.000 0.034 0.000 0.889 125 D CB -0.001 41.019 40.800 0.366 0.000 0.912 125 D HN 0.586 nan 8.370 nan 0.000 0.524 126 K N -0.271 119.711 120.400 -0.698 0.000 2.399 126 K HA 0.289 4.609 4.320 -0.000 0.000 0.204 126 K C 0.468 176.738 176.600 -0.549 0.000 1.023 126 K CA -0.209 55.274 56.287 -1.340 0.000 1.127 126 K CB 0.945 32.434 32.500 -1.686 0.000 0.856 126 K HN -0.044 nan 8.250 nan 0.000 0.514 127 E N 0.509 120.541 120.200 -0.279 0.000 2.538 127 E HA 0.097 4.447 4.350 -0.000 0.000 0.232 127 E C 0.655 177.246 176.600 -0.014 0.000 0.830 127 E CA -0.197 56.145 56.400 -0.097 0.000 0.916 127 E CB 0.803 30.446 29.700 -0.096 0.000 1.567 127 E HN 0.122 nan 8.360 nan 0.000 0.389 128 T N -1.580 112.975 114.554 0.002 0.000 2.759 128 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 128 T C 1.635 176.354 174.700 0.032 0.000 1.042 128 T CA 1.502 63.616 62.100 0.024 0.000 1.140 128 T CB -0.226 68.653 68.868 0.017 0.000 0.864 128 T HN 0.293 nan 8.240 nan 0.000 0.455 129 Q N 0.999 120.811 119.800 0.021 0.000 2.030 129 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 129 Q C 2.816 178.850 176.000 0.057 0.000 0.986 129 Q CA 1.588 57.412 55.803 0.035 0.000 0.843 129 Q CB -0.839 27.917 28.738 0.029 0.000 0.904 129 Q HN 0.715 nan 8.270 nan 0.000 0.420 130 G N 1.251 110.077 108.800 0.042 0.000 2.446 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 130 G C 1.447 176.459 174.900 0.187 0.000 1.168 130 G CA 0.795 45.946 45.100 0.084 0.000 0.771 130 G HN 0.175 nan 8.290 nan 0.000 0.551 131 L N -0.197 121.139 121.223 0.188 0.000 2.042 131 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 131 L C 3.216 180.154 176.870 0.113 0.000 1.076 131 L CA 1.050 55.981 54.840 0.153 0.000 0.749 131 L CB -0.408 41.702 42.059 0.086 0.000 0.893 131 L HN 0.093 nan 8.230 nan 0.000 0.432 132 R N -0.193 120.358 120.500 0.085 0.000 2.081 132 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 132 R C 2.164 178.522 176.300 0.096 0.000 1.131 132 R CA 1.273 57.415 56.100 0.069 0.000 0.960 132 R CB -0.880 29.450 30.300 0.050 0.000 0.856 132 R HN 0.254 nan 8.270 nan 0.000 0.436 133 L N 1.682 122.973 121.223 0.113 0.000 1.988 133 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 133 L C 1.565 178.544 176.870 0.181 0.000 1.071 133 L CA 1.964 56.880 54.840 0.128 0.000 0.744 133 L CB -0.804 41.328 42.059 0.122 0.000 0.893 133 L HN 0.014 nan 8.230 nan 0.000 0.433 134 D N -0.521 120.016 120.400 0.228 0.000 2.106 134 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 134 D C 2.201 178.747 176.300 0.409 0.000 0.997 134 D CA 1.954 56.149 54.000 0.325 0.000 0.834 134 D CB -0.287 40.694 40.800 0.302 0.000 0.956 134 D HN 0.312 nan 8.370 nan 0.000 0.448 135 V N 0.738 120.837 119.914 0.307 0.000 2.667 135 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 135 V C 2.473 178.701 176.094 0.224 0.000 1.065 135 V CA 1.551 64.030 62.300 0.298 0.000 1.083 135 V CB -0.712 31.203 31.823 0.153 0.000 0.692 135 V HN 0.205 nan 8.190 nan 0.000 0.468 136 G N 0.276 109.173 108.800 0.163 0.000 2.408 136 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 136 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 136 G C 1.564 176.527 174.900 0.105 0.000 1.150 136 G CA 0.764 45.928 45.100 0.108 0.000 0.776 136 G HN 0.470 nan 8.290 nan 0.000 0.542 137 L N -0.785 120.527 121.223 0.148 0.000 2.017 137 L HA 0.011 4.350 4.340 -0.000 0.000 0.208 137 L C 2.528 179.426 176.870 0.045 0.000 1.073 137 L CA 1.108 56.018 54.840 0.116 0.000 0.745 137 L CB -0.492 41.675 42.059 0.181 0.000 0.894 137 L HN 0.240 nan 8.230 nan 0.000 0.432 138 F N 0.876 120.742 119.950 -0.140 0.000 2.095 138 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 138 F C 1.907 177.548 175.800 -0.266 0.000 1.104 138 F CA 0.595 58.344 58.000 -0.419 0.000 1.232 138 F CB -0.295 38.246 39.000 -0.766 0.000 0.987 138 F HN 0.015 nan 8.300 nan 0.000 0.475 145 V N 2.406 122.339 119.914 0.032 0.000 2.343 145 V HA -0.196 3.923 4.120 -0.000 0.000 0.247 145 V C 2.486 178.660 176.094 0.134 0.000 1.051 145 V CA 2.319 64.655 62.300 0.060 0.000 1.036 145 V CB -0.863 30.966 31.823 0.010 0.000 0.654 145 V HN 0.359 nan 8.190 nan 0.000 0.451 146 V N -0.675 119.283 119.914 0.074 0.000 2.490 146 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 146 V C 2.327 178.573 176.094 0.252 0.000 1.061 146 V CA 1.940 64.327 62.300 0.145 0.000 1.064 146 V CB -0.983 30.826 31.823 -0.023 0.000 0.670 146 V HN 0.463 nan 8.190 nan 0.000 0.461 147 R N 0.040 120.650 120.500 0.184 0.000 2.189 147 R HA 0.085 4.425 4.340 -0.000 0.000 0.218 147 R C 2.263 178.734 176.300 0.284 0.000 1.074 147 R CA 1.130 57.358 56.100 0.213 0.000 0.991 147 R CB -0.457 29.894 30.300 0.086 0.000 0.883 147 R HN 0.525 nan 8.270 nan 0.000 0.457 148 V N 0.199 120.231 119.914 0.195 0.000 2.469 148 V HA -0.243 3.876 4.120 -0.000 0.000 0.251 148 V C 1.223 177.179 176.094 -0.231 0.000 1.064 148 V CA 1.663 63.880 62.300 -0.138 0.000 1.066 148 V CB -0.417 31.123 31.823 -0.471 0.000 0.667 148 V HN 0.300 nan 8.190 nan 0.000 0.461 149 Y N -0.035 120.350 120.300 0.142 0.000 2.466 149 Y HA 0.454 5.004 4.550 -0.000 0.000 0.272 149 Y C 1.825 177.863 175.900 0.230 0.000 1.169 149 Y CA 0.433 58.648 58.100 0.192 0.000 1.285 149 Y CB 0.083 38.681 38.460 0.230 0.000 1.078 149 Y HN 0.289 nan 8.280 nan 0.000 0.523 150 G N -1.266 107.686 108.800 0.252 0.000 2.141 150 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.231 150 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.231 150 G C -0.316 174.537 174.900 -0.077 0.000 0.984 150 G CA -0.411 44.724 45.100 0.059 0.000 0.660 150 G HN 0.300 nan 8.290 nan 0.000 0.525 151 Y N 0.436 120.813 120.300 0.127 0.000 2.519 151 Y HA 0.729 5.279 4.550 -0.000 0.000 0.324 151 Y C 0.703 176.668 175.900 0.109 0.000 1.214 151 Y CA -0.858 57.307 58.100 0.109 0.000 1.260 151 Y CB 1.181 39.688 38.460 0.077 0.000 1.311 151 Y HN 0.071 nan 8.280 nan 0.000 0.505 152 D N -1.014 119.574 120.400 0.314 0.000 2.566 152 D HA 0.596 5.235 4.640 -0.000 0.000 0.254 152 D C -1.197 175.300 176.300 0.328 0.000 1.090 152 D CA -0.326 53.836 54.000 0.269 0.000 1.034 152 D CB 2.303 43.251 40.800 0.247 0.000 1.434 152 D HN 0.530 nan 8.370 nan 0.000 0.509 153 S N -1.295 114.573 115.700 0.280 0.000 2.656 153 S HA 0.659 5.129 4.470 -0.000 0.000 0.273 153 S C -1.610 173.135 174.600 0.242 0.000 1.168 153 S CA -0.771 57.594 58.200 0.275 0.000 0.817 153 S CB 1.906 65.142 63.200 0.060 0.000 1.146 153 S HN 0.306 nan 8.310 nan 0.000 0.475 154 V N 2.306 122.350 119.914 0.216 0.000 2.612 154 V HA 0.713 4.833 4.120 -0.000 0.000 0.301 154 V C -2.712 173.437 176.094 0.092 0.000 1.059 154 V CA -1.727 60.647 62.300 0.123 0.000 0.886 154 V CB 1.991 33.880 31.823 0.110 0.000 1.007 154 V HN 0.993 nan 8.190 nan 0.000 0.426 158 G N 2.437 111.195 108.800 -0.071 0.000 3.284 158 G HA2 0.349 4.309 3.960 -0.000 0.000 0.251 158 G HA3 0.349 4.309 3.960 -0.000 0.000 0.251 158 G C 0.261 175.064 174.900 -0.162 0.000 0.913 158 G CA 0.324 45.372 45.100 -0.086 0.000 1.947 158 G HN 0.042 nan 8.290 nan 0.000 0.635 159 V N -2.723 117.011 119.914 -0.300 0.000 3.206 159 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 159 V C -1.278 174.588 176.094 -0.380 0.000 1.257 159 V CA -1.478 60.593 62.300 -0.380 0.000 1.057 159 V CB 2.381 33.865 31.823 -0.565 0.000 1.075 159 V HN 0.029 nan 8.190 nan 0.000 0.443 160 D N 0.843 121.094 120.400 -0.249 0.000 2.494 160 D HA 0.361 5.001 4.640 -0.000 0.000 0.217 160 D C 0.537 176.815 176.300 -0.037 0.000 1.153 160 D CA -0.378 53.560 54.000 -0.103 0.000 0.954 160 D CB 0.124 40.898 40.800 -0.044 0.000 1.034 160 D HN 0.472 nan 8.370 nan 0.000 0.518 161 F N 1.051 121.029 119.950 0.048 0.000 2.216 161 F HA -0.130 4.396 4.527 -0.000 0.000 0.300 161 F C 2.008 177.869 175.800 0.102 0.000 1.085 161 F CA 0.766 58.811 58.000 0.074 0.000 1.326 161 F CB -0.026 39.014 39.000 0.067 0.000 1.027 161 F HN 0.300 nan 8.300 nan 0.000 0.497 162 D N 0.066 120.617 120.400 0.251 0.000 2.097 162 D HA -0.163 4.476 4.640 -0.000 0.000 0.195 162 D C 2.411 178.800 176.300 0.149 0.000 0.989 162 D CA 1.563 55.668 54.000 0.175 0.000 0.827 162 D CB -0.664 40.208 40.800 0.120 0.000 0.966 162 D HN 0.250 nan 8.370 nan 0.000 0.456 163 A N 0.746 123.637 122.820 0.118 0.000 1.933 163 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 163 A C 2.402 180.078 177.584 0.152 0.000 1.175 163 A CA 0.821 52.920 52.037 0.103 0.000 0.628 163 A CB -0.696 18.336 19.000 0.052 0.000 0.814 163 A HN 0.178 nan 8.150 nan 0.000 0.444 164 I N -0.493 120.179 120.570 0.170 0.000 2.179 164 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 164 I C 2.501 178.795 176.117 0.295 0.000 1.088 164 I CA 1.665 63.106 61.300 0.234 0.000 1.357 164 I CB -0.265 37.884 38.000 0.249 0.000 1.051 164 I HN 0.290 nan 8.210 nan 0.000 0.409 165 K N 0.097 120.667 120.400 0.283 0.000 2.032 165 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 165 K C 2.104 178.777 176.600 0.121 0.000 1.048 165 K CA 2.022 58.440 56.287 0.218 0.000 0.927 165 K CB -0.372 32.247 32.500 0.198 0.000 0.712 165 K HN 0.308 nan 8.250 nan 0.000 0.441 166 T N 0.332 114.960 114.554 0.123 0.000 2.746 166 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 166 T C 1.555 176.310 174.700 0.091 0.000 1.039 166 T CA 1.267 63.415 62.100 0.080 0.000 1.142 166 T CB -0.365 68.553 68.868 0.083 0.000 0.866 166 T HN 0.289 nan 8.240 nan 0.000 0.444 167 Y N 1.287 121.609 120.300 0.036 0.000 2.293 167 Y HA 0.074 4.624 4.550 -0.000 0.000 0.291 167 Y C 1.584 177.498 175.900 0.022 0.000 1.137 167 Y CA 1.057 59.175 58.100 0.029 0.000 1.202 167 Y CB -0.219 38.265 38.460 0.040 0.000 0.990 167 Y HN 0.149 nan 8.280 nan 0.000 0.537 168 L N 0.293 121.521 121.223 0.009 0.000 2.728 168 L HA 0.278 4.617 4.340 -0.000 0.000 0.238 168 L C 0.722 177.531 176.870 -0.102 0.000 1.143 168 L CA 0.288 55.089 54.840 -0.066 0.000 0.937 168 L CB -1.400 40.724 42.059 0.108 0.000 1.225 168 L HN 0.365 nan 8.230 nan 0.000 0.507 172 N N 0.471 119.039 118.700 -0.221 0.000 2.223 172 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 172 N C 1.629 177.118 175.510 -0.034 0.000 1.016 172 N CA 2.145 55.139 53.050 -0.094 0.000 0.863 172 N CB -0.639 37.808 38.487 -0.067 0.000 0.983 172 N HN 0.655 nan 8.380 nan 0.000 0.429 173 G N -0.643 108.129 108.800 -0.047 0.000 2.440 173 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 173 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 173 G C 0.289 175.317 174.900 0.215 0.000 1.154 173 G CA 0.438 45.578 45.100 0.068 0.000 0.767 173 G HN 0.593 nan 8.290 nan 0.000 0.552 174 W N 1.504 122.747 121.300 -0.095 0.000 2.322 174 W HA 0.516 5.176 4.660 -0.000 0.000 0.328 174 W C 0.509 177.067 176.519 0.065 0.000 1.395 174 W CA -0.949 56.356 57.345 -0.067 0.000 1.267 174 W CB -0.619 28.686 29.460 -0.258 0.000 1.259 174 W HN 0.281 nan 8.180 nan 0.000 0.560 175 E N 6.101 126.463 120.200 0.271 0.000 2.200 175 E HA 0.342 4.692 4.350 -0.000 0.000 0.283 175 E C -2.531 174.160 176.600 0.153 0.000 1.015 175 E CA -2.268 54.229 56.400 0.161 0.000 0.819 175 E CB 0.178 29.911 29.700 0.055 0.000 1.081 175 E HN 0.175 nan 8.360 nan 0.000 0.397 176 P HA 0.223 nan 4.420 nan 0.000 0.276 176 P C 0.138 177.066 177.300 -0.619 0.000 1.235 176 P CA -0.249 62.536 63.100 -0.525 0.000 0.772 176 P CB 1.043 32.205 31.700 -0.898 0.000 0.871 177 I N 1.951 122.186 120.570 -0.558 0.000 3.136 177 I HA 0.238 4.408 4.170 -0.000 0.000 0.262 177 I C 0.918 176.897 176.117 -0.229 0.000 1.132 177 I CA 0.632 61.754 61.300 -0.297 0.000 1.450 177 I CB -0.476 37.441 38.000 -0.139 0.000 1.315 177 I HN 0.258 nan 8.210 nan 0.000 0.460 181 P HA 0.292 nan 4.420 nan 0.000 0.268 181 P C -1.042 176.212 177.300 -0.076 0.000 1.204 181 P CA 0.067 63.201 63.100 0.056 0.000 0.768 181 P CB 1.090 32.860 31.700 0.116 0.000 0.842 182 V N 3.203 122.996 119.914 -0.201 0.000 2.588 182 V HA 0.876 4.996 4.120 -0.000 0.000 0.304 182 V C 0.531 176.342 176.094 -0.472 0.000 1.042 182 V CA -0.087 62.060 62.300 -0.255 0.000 0.877 182 V CB 1.757 33.530 31.823 -0.083 0.000 0.996 182 V HN 0.863 nan 8.190 nan 0.000 0.425 183 G N 3.488 111.975 108.800 -0.521 0.000 2.554 183 G HA2 0.466 4.425 3.960 -0.000 0.000 0.306 183 G HA3 0.466 4.425 3.960 -0.000 0.000 0.306 183 G C -1.731 173.330 174.900 0.267 0.000 1.320 183 G CA -0.764 44.211 45.100 -0.209 0.000 0.800 183 G HN 0.350 nan 8.290 nan 0.000 0.481 184 K N 0.819 121.368 120.400 0.248 0.000 2.248 184 K HA 0.598 4.918 4.320 -0.000 0.000 0.281 184 K C 0.397 177.165 176.600 0.279 0.000 1.054 184 K CA -0.255 56.110 56.287 0.131 0.000 0.903 184 K CB 1.376 33.861 32.500 -0.026 0.000 1.077 184 K HN 0.748 nan 8.250 nan 0.000 0.474 185 A N 4.372 127.303 122.820 0.185 0.000 2.488 185 A HA 0.114 4.433 4.320 -0.000 0.000 0.249 185 A C 1.214 178.809 177.584 0.018 0.000 1.083 185 A CA -0.057 52.018 52.037 0.063 0.000 0.768 185 A CB 0.068 19.062 19.000 -0.010 0.000 1.017 185 A HN 0.836 nan 8.150 nan 0.000 0.496 186 L N 0.539 121.751 121.223 -0.019 0.000 2.416 186 L HA 0.140 4.480 4.340 -0.000 0.000 0.216 186 L C 1.181 178.024 176.870 -0.046 0.000 1.098 186 L CA 0.696 55.523 54.840 -0.021 0.000 0.840 186 L CB 0.052 42.105 42.059 -0.011 0.000 0.981 186 L HN 0.869 nan 8.230 nan 0.000 0.462 187 Q N -0.042 119.711 119.800 -0.080 0.000 2.331 187 Q HA 0.559 4.899 4.340 -0.000 0.000 0.272 187 Q C -0.987 174.955 176.000 -0.096 0.000 1.062 187 Q CA -0.518 55.237 55.803 -0.080 0.000 0.806 187 Q CB 2.608 31.295 28.738 -0.084 0.000 1.312 187 Q HN 0.139 nan 8.270 nan 0.000 0.431 188 A N 2.060 124.834 122.820 -0.077 0.000 2.406 188 A HA 0.616 4.936 4.320 -0.000 0.000 0.243 188 A C 0.534 178.058 177.584 -0.100 0.000 1.082 188 A CA 0.433 52.422 52.037 -0.081 0.000 0.786 188 A CB 0.154 19.114 19.000 -0.066 0.000 1.029 188 A HN 0.835 nan 8.150 nan 0.000 0.495 189 G N 0.519 109.253 108.800 -0.110 0.000 2.684 189 G HA2 0.318 4.278 3.960 -0.000 0.000 0.255 189 G HA3 0.318 4.278 3.960 -0.000 0.000 0.255 189 G C 0.037 174.858 174.900 -0.131 0.000 1.219 189 G CA -0.587 44.438 45.100 -0.124 0.000 0.901 189 G HN 0.789 nan 8.290 nan 0.000 0.548 190 N N 0.319 118.939 118.700 -0.133 0.000 2.483 190 N HA 0.277 5.017 4.740 -0.000 0.000 0.269 190 N C -2.346 173.048 175.510 -0.192 0.000 1.209 190 N CA -0.890 52.084 53.050 -0.127 0.000 0.969 190 N CB 0.860 39.294 38.487 -0.089 0.000 1.173 190 N HN 0.157 nan 8.380 nan 0.000 0.475 191 P HA 0.002 nan 4.420 nan 0.000 0.267 191 P C -0.284 176.927 177.300 -0.149 0.000 1.200 191 P CA 0.341 63.341 63.100 -0.167 0.000 0.772 191 P CB 0.289 31.948 31.700 -0.068 0.000 0.855 192 H N 0.446 119.505 119.070 -0.018 0.000 2.886 192 H HA 0.139 4.694 4.556 -0.000 0.000 0.329 192 H C -0.111 175.213 175.328 -0.008 0.000 1.044 192 H CA 0.166 56.204 56.048 -0.016 0.000 1.456 192 H CB 0.285 30.038 29.762 -0.015 0.000 1.464 192 H HN 0.085 nan 8.280 nan 0.000 0.573 193 V N 6.161 126.143 119.914 0.113 0.000 2.384 193 V HA 0.366 4.485 4.120 -0.000 0.000 0.287 193 V C 0.260 176.390 176.094 0.059 0.000 1.020 193 V CA -0.618 61.722 62.300 0.067 0.000 0.850 193 V CB 1.206 33.051 31.823 0.036 0.000 0.987 193 V HN 0.663 nan 8.190 nan 0.000 0.436 194 R N 2.946 123.479 120.500 0.056 0.000 2.707 194 R HA 0.490 4.830 4.340 -0.000 0.000 0.272 194 R C -0.791 175.550 176.300 0.069 0.000 1.011 194 R CA -1.063 55.065 56.100 0.046 0.000 0.893 194 R CB 2.166 32.490 30.300 0.038 0.000 1.233 194 R HN 0.593 nan 8.270 nan 0.000 0.464 195 K N 1.044 121.492 120.400 0.079 0.000 2.436 195 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 195 K C 0.617 177.338 176.600 0.201 0.000 0.999 195 K CA 0.211 56.574 56.287 0.126 0.000 0.980 195 K CB 0.454 33.046 32.500 0.152 0.000 0.919 195 K HN 0.697 nan 8.250 nan 0.000 0.484 196 S N 0.891 116.676 115.700 0.142 0.000 2.589 196 S HA 0.001 4.471 4.470 -0.000 0.000 0.265 196 S C 1.477 176.109 174.600 0.054 0.000 1.342 196 S CA -0.891 57.368 58.200 0.098 0.000 1.005 196 S CB 0.999 64.218 63.200 0.031 0.000 0.909 196 S HN 0.337 nan 8.310 nan 0.000 0.555 197 V N 2.114 121.963 119.914 -0.108 0.000 2.324 197 V HA -0.222 3.897 4.120 -0.000 0.000 0.250 197 V C 2.988 178.768 176.094 -0.522 0.000 1.060 197 V CA 2.420 64.395 62.300 -0.540 0.000 1.042 197 V CB -1.839 29.789 31.823 -0.325 0.000 0.650 197 V HN 1.040 nan 8.190 nan 0.000 0.450 198 A N -0.663 122.017 122.820 -0.233 0.000 2.070 198 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 198 A C 2.095 179.609 177.584 -0.117 0.000 1.159 198 A CA 1.750 53.691 52.037 -0.160 0.000 0.656 198 A CB -0.433 18.517 19.000 -0.083 0.000 0.800 198 A HN 0.671 nan 8.150 nan 0.000 0.453 199 E N -1.647 118.512 120.200 -0.068 0.000 2.435 199 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 199 E C 0.915 177.587 176.600 0.119 0.000 1.029 199 E CA 0.892 57.315 56.400 0.038 0.000 0.865 199 E CB 0.012 29.768 29.700 0.093 0.000 0.833 199 E HN 0.944 nan 8.360 nan 0.000 0.510 200 F N -2.365 117.587 119.950 0.003 0.000 2.871 200 F HA 0.558 5.084 4.527 -0.000 0.000 0.344 200 F C 0.054 175.856 175.800 0.004 0.000 1.078 200 F CA -0.775 57.226 58.000 0.003 0.000 1.149 200 F CB 0.450 39.451 39.000 0.002 0.000 1.087 200 F HN -0.175 nan 8.300 nan 0.000 0.557 201 A N 1.344 123.958 122.820 -0.343 0.000 2.435 201 A HA 0.739 5.059 4.320 -0.000 0.000 0.304 201 A C -1.024 176.469 177.584 -0.151 0.000 1.064 201 A CA -0.459 51.434 52.037 -0.240 0.000 0.727 201 A CB 1.325 20.059 19.000 -0.443 0.000 1.284 201 A HN 0.485 nan 8.150 nan 0.000 0.415 202 E N 1.130 121.285 120.200 -0.074 0.000 2.293 202 E HA 0.715 5.065 4.350 -0.000 0.000 0.270 202 E C -1.626 174.950 176.600 -0.041 0.000 0.879 202 E CA -0.670 55.697 56.400 -0.056 0.000 0.756 202 E CB 1.728 31.410 29.700 -0.029 0.000 1.208 202 E HN 0.464 nan 8.360 nan 0.000 0.428 203 I N 3.574 124.120 120.570 -0.039 0.000 2.362 203 I HA 0.365 4.534 4.170 -0.000 0.000 0.289 203 I C -0.538 175.569 176.117 -0.018 0.000 0.994 203 I CA -0.885 60.399 61.300 -0.026 0.000 1.158 203 I CB 1.285 39.267 38.000 -0.030 0.000 1.315 203 I HN 0.511 nan 8.210 nan 0.000 0.451 204 I N 6.391 126.955 120.570 -0.010 0.000 2.362 204 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 204 I C 0.086 176.200 176.117 -0.005 0.000 0.994 204 I CA -0.279 61.018 61.300 -0.006 0.000 1.158 204 I CB 1.284 39.283 38.000 -0.002 0.000 1.315 204 I HN 0.622 nan 8.210 nan 0.000 0.451 205 E N 0.000 120.197 120.200 -0.005 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 205 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440