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 1f5r_1_A DATA FIRST_RESID 14 DATA SEQUENCE DKXXGGYTcQ ENSVPYQVSL NXXSGYHFcG GSLINDQWVV SAAHcYKSRI DATA SEQUENCE QXVRLGEHNI NVLEGNEQFV NAAKIIKHPN FDRKTLNNDI MLIKLSSPVK DATA SEQUENCE LNARVATVAL PSXScAPXAG TQcLISGWGN XXXXXXXEPD LLKcLDAPLL DATA SEQUENCE PQADcEASYP GKITDNMVcV FLEGKDScQG DSGGPVVcNG EXXXXLQGIV DATA SEQUENCE SWGYXGcLPD NPGVYTKVcN YVDWIQDTIA AN 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.324 176.300 0.041 0.000 2.045 14 D CA 0.000 54.021 54.000 0.035 0.000 0.868 14 D CB 0.000 40.819 40.800 0.031 0.000 0.688 19 G N -0.241 108.586 108.800 0.044 0.000 2.671 19 G HA2 0.680 4.640 3.960 0.000 0.000 0.275 19 G HA3 0.680 4.640 3.960 0.000 0.000 0.275 19 G C -0.535 174.406 174.900 0.068 0.000 1.368 19 G CA -0.780 44.333 45.100 0.022 0.000 1.044 19 G HN 0.727 nan 8.290 nan 0.000 0.543 20 Y N -2.925 117.371 120.300 -0.006 0.000 2.570 20 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 20 Y C 0.042 175.928 175.900 -0.023 0.000 1.014 20 Y CA -1.451 56.643 58.100 -0.010 0.000 1.063 20 Y CB 0.595 39.051 38.460 -0.006 0.000 1.272 20 Y HN 0.407 nan 8.280 nan 0.000 0.477 21 T N 2.513 117.128 114.554 0.102 0.000 2.853 21 T HA 0.166 4.516 4.350 0.000 0.000 0.298 21 T C -0.001 174.756 174.700 0.094 0.000 0.978 21 T CA -0.267 61.849 62.100 0.027 0.000 1.152 21 T CB -0.432 68.479 68.868 0.072 0.000 0.914 21 T HN 0.778 nan 8.240 nan 0.000 0.539 22 c N 3.652 122.236 118.600 -0.028 0.000 2.689 22 c HA 0.186 4.756 4.570 0.000 0.000 0.409 22 c C 1.193 175.354 174.090 0.118 0.000 1.293 22 c CA -0.750 55.593 56.329 0.023 0.000 2.136 22 c CB -0.352 42.104 42.510 -0.090 0.000 2.719 22 c HN 0.823 nan 8.230 nan 0.000 0.644 23 Q N 1.363 121.207 119.800 0.073 0.000 2.332 23 Q HA 0.063 4.403 4.340 0.000 0.000 0.263 23 Q C 0.124 176.046 176.000 -0.130 0.000 0.979 23 Q CA 0.032 55.834 55.803 -0.002 0.000 0.885 23 Q CB 0.456 29.194 28.738 -0.001 0.000 1.218 23 Q HN 0.716 nan 8.270 nan 0.000 0.405 24 E N 2.909 122.912 120.200 -0.328 0.000 2.820 24 E HA -0.218 4.132 4.350 0.000 0.000 0.251 24 E C -0.463 175.967 176.600 -0.284 0.000 0.944 24 E CA 0.643 56.674 56.400 -0.616 0.000 0.955 24 E CB 0.015 29.407 29.700 -0.513 0.000 0.904 24 E HN 0.775 nan 8.360 nan 0.000 0.513 25 N N 1.470 120.041 118.700 -0.215 0.000 2.714 25 N HA -0.259 4.481 4.740 0.000 0.000 0.250 25 N C 0.460 175.907 175.510 -0.104 0.000 1.117 25 N CA 1.034 54.017 53.050 -0.112 0.000 0.719 25 N CB -1.186 37.251 38.487 -0.084 0.000 1.081 25 N HN 0.452 nan 8.380 nan 0.000 0.557 26 S N -2.348 113.286 115.700 -0.109 0.000 2.558 26 S HA 0.210 4.680 4.470 0.000 0.000 0.217 26 S C 0.543 175.066 174.600 -0.130 0.000 0.975 26 S CA 0.166 58.317 58.200 -0.082 0.000 0.912 26 S CB 0.602 63.775 63.200 -0.045 0.000 0.776 26 S HN 0.121 nan 8.310 nan 0.000 0.526 27 V N 3.402 123.175 119.914 -0.235 0.000 2.361 27 V HA 0.331 4.451 4.120 0.000 0.000 0.252 27 V C -1.710 174.053 176.094 -0.553 0.000 0.986 27 V CA -1.446 60.543 62.300 -0.517 0.000 1.033 27 V CB 0.933 32.446 31.823 -0.517 0.000 1.282 27 V HN 0.224 nan 8.190 nan 0.000 0.514 28 P HA -0.152 nan 4.420 nan 0.000 0.228 28 P C 0.997 178.233 177.300 -0.106 0.000 1.151 28 P CA 1.251 64.255 63.100 -0.161 0.000 0.770 28 P CB 0.076 31.753 31.700 -0.039 0.000 0.786 29 Y N -1.389 118.918 120.300 0.012 0.000 2.482 29 Y HA 0.376 4.926 4.550 0.000 0.000 0.270 29 Y C 1.222 177.139 175.900 0.029 0.000 1.152 29 Y CA -1.111 57.001 58.100 0.019 0.000 1.292 29 Y CB -1.352 37.117 38.460 0.015 0.000 1.070 29 Y HN -0.138 nan 8.280 nan 0.000 0.528 30 Q N 2.717 122.397 119.800 -0.201 0.000 2.313 30 Q HA 0.429 4.769 4.340 0.000 0.000 0.266 30 Q C -0.425 175.633 176.000 0.097 0.000 0.989 30 Q CA -0.324 55.453 55.803 -0.043 0.000 0.890 30 Q CB 1.227 29.833 28.738 -0.219 0.000 1.200 30 Q HN 0.349 nan 8.270 nan 0.000 0.396 31 V N 0.493 120.508 119.914 0.168 0.000 3.074 31 V HA 0.854 4.974 4.120 0.000 0.000 0.314 31 V C -0.784 175.450 176.094 0.233 0.000 1.117 31 V CA -0.718 61.676 62.300 0.157 0.000 1.014 31 V CB 2.029 33.889 31.823 0.062 0.000 1.057 31 V HN 0.731 nan 8.190 nan 0.000 0.438 32 S N 2.130 117.875 115.700 0.075 0.000 2.473 32 S HA 0.724 5.194 4.470 0.000 0.000 0.307 32 S C -0.767 173.741 174.600 -0.154 0.000 1.094 32 S CA -0.736 57.461 58.200 -0.005 0.000 1.070 32 S CB 0.729 63.759 63.200 -0.283 0.000 1.019 32 S HN 0.795 nan 8.310 nan 0.000 0.480 33 L N 5.162 126.171 121.223 -0.357 0.000 2.275 33 L HA 0.549 4.889 4.340 0.000 0.000 0.288 33 L C 0.518 177.053 176.870 -0.558 0.000 1.046 33 L CA -0.671 53.865 54.840 -0.506 0.000 0.805 33 L CB 1.031 42.601 42.059 -0.815 0.000 1.193 33 L HN 0.668 nan 8.230 nan 0.000 0.426 38 G N 0.838 109.560 108.800 -0.129 0.000 2.797 38 G HA2 0.007 3.967 3.960 0.000 0.000 0.195 38 G HA3 0.007 3.967 3.960 0.000 0.000 0.195 38 G C -0.451 174.510 174.900 0.101 0.000 1.026 38 G CA 0.385 45.464 45.100 -0.034 0.000 0.759 38 G HN 1.346 nan 8.290 nan 0.000 0.475 39 Y N -0.898 119.452 120.300 0.083 0.000 2.656 39 Y HA 0.779 5.329 4.550 0.000 0.000 0.334 39 Y C -0.457 175.535 175.900 0.153 0.000 1.179 39 Y CA -1.606 56.550 58.100 0.094 0.000 1.050 39 Y CB 0.238 38.746 38.460 0.080 0.000 1.308 39 Y HN 0.362 nan 8.280 nan 0.000 0.456 40 H N 2.081 121.293 119.070 0.238 0.000 2.848 40 H HA 0.288 4.845 4.556 0.000 0.000 0.317 40 H C -0.143 175.357 175.328 0.286 0.000 1.046 40 H CA 0.379 56.472 56.048 0.075 0.000 1.470 40 H CB 0.478 30.175 29.762 -0.108 0.000 1.483 40 H HN 0.668 nan 8.280 nan 0.000 0.548 41 F N 1.219 120.897 119.950 -0.453 0.000 2.834 41 F HA 0.439 4.966 4.527 0.000 0.000 0.332 41 F C -0.517 175.103 175.800 -0.301 0.000 1.056 41 F CA -0.718 57.157 58.000 -0.208 0.000 1.178 41 F CB -0.009 38.926 39.000 -0.109 0.000 1.037 41 F HN 0.453 nan 8.300 nan 0.000 0.580 42 c N 0.382 118.290 118.600 -1.154 0.000 3.312 42 c HA 0.784 5.354 4.570 0.000 0.000 0.332 42 c C 0.564 174.368 174.090 -0.476 0.000 1.340 42 c CA -0.504 55.442 56.329 -0.638 0.000 1.265 42 c CB 1.203 43.363 42.510 -0.584 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N -0.317 108.423 108.800 -0.100 0.000 2.705 43 G HA2 0.871 4.831 3.960 0.000 0.000 0.299 43 G HA3 0.871 4.831 3.960 0.000 0.000 0.299 43 G C -0.370 174.532 174.900 0.004 0.000 1.315 43 G CA 0.104 45.253 45.100 0.083 0.000 1.045 43 G HN 1.471 nan 8.290 nan 0.000 0.517 44 G N -1.885 106.958 108.800 0.071 0.000 2.495 44 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 44 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 44 G C -1.453 173.515 174.900 0.114 0.000 1.397 44 G CA -0.242 44.894 45.100 0.059 0.000 0.790 44 G HN 0.926 nan 8.290 nan 0.000 0.486 45 S N -0.821 114.949 115.700 0.117 0.000 2.538 45 S HA 0.547 5.017 4.470 0.000 0.000 0.288 45 S C -1.018 173.665 174.600 0.137 0.000 1.108 45 S CA -0.488 57.810 58.200 0.165 0.000 0.971 45 S CB 1.780 65.066 63.200 0.143 0.000 1.041 45 S HN 0.769 nan 8.310 nan 0.000 0.483 46 L N 4.783 126.102 121.223 0.161 0.000 2.278 46 L HA 0.471 4.811 4.340 0.000 0.000 0.287 46 L C 0.612 177.550 176.870 0.113 0.000 1.072 46 L CA 0.112 55.030 54.840 0.131 0.000 0.819 46 L CB 0.100 42.232 42.059 0.123 0.000 1.176 46 L HN 0.821 nan 8.230 nan 0.000 0.435 47 I N 1.199 121.832 120.570 0.105 0.000 3.941 47 I HA 0.404 4.574 4.170 0.000 0.000 0.321 47 I C -0.171 175.986 176.117 0.068 0.000 1.284 47 I CA -0.166 61.173 61.300 0.065 0.000 1.226 47 I CB -0.099 37.926 38.000 0.042 0.000 1.045 47 I HN 0.689 nan 8.210 nan 0.000 0.420 48 N N -0.137 118.632 118.700 0.114 0.000 3.127 48 N HA 0.039 4.779 4.740 0.000 0.000 0.239 48 N C -0.191 175.397 175.510 0.130 0.000 1.407 48 N CA -0.183 52.934 53.050 0.112 0.000 0.891 48 N CB 0.379 38.933 38.487 0.112 0.000 1.447 48 N HN 0.005 nan 8.380 nan 0.000 0.507 49 D N -1.033 119.427 120.400 0.101 0.000 2.411 49 D HA -0.176 4.464 4.640 0.000 0.000 0.226 49 D C 0.456 176.795 176.300 0.066 0.000 0.988 49 D CA 1.282 55.327 54.000 0.075 0.000 0.938 49 D CB 0.116 40.949 40.800 0.054 0.000 0.883 49 D HN 0.714 nan 8.370 nan 0.000 0.525 50 Q N -2.093 117.776 119.800 0.115 0.000 2.081 50 Q HA 0.205 4.545 4.340 0.000 0.000 0.220 50 Q C -1.046 174.856 176.000 -0.164 0.000 0.775 50 Q CA -0.418 55.377 55.803 -0.012 0.000 0.983 50 Q CB 0.804 29.544 28.738 0.002 0.000 1.188 50 Q HN 0.169 nan 8.270 nan 0.000 0.458 51 W N -0.125 121.170 121.300 -0.008 0.000 2.915 51 W HA 0.623 5.283 4.660 0.000 0.000 0.337 51 W C -0.897 175.621 176.519 -0.002 0.000 1.102 51 W CA -0.633 56.705 57.345 -0.012 0.000 1.224 51 W CB 1.511 30.953 29.460 -0.030 0.000 1.416 51 W HN -0.332 nan 8.180 nan 0.000 0.503 52 V N 3.224 123.281 119.914 0.238 0.000 2.680 52 V HA 0.591 4.711 4.120 0.000 0.000 0.309 52 V C -0.921 175.273 176.094 0.167 0.000 1.052 52 V CA -1.187 61.205 62.300 0.154 0.000 0.908 52 V CB 1.922 33.790 31.823 0.075 0.000 1.001 52 V HN 0.331 nan 8.190 nan 0.000 0.431 53 V N 3.835 123.826 119.914 0.128 0.000 2.513 53 V HA 0.894 5.014 4.120 0.000 0.000 0.299 53 V C -0.077 176.062 176.094 0.075 0.000 1.035 53 V CA 0.482 62.852 62.300 0.116 0.000 0.889 53 V CB 1.989 33.874 31.823 0.104 0.000 0.988 53 V HN 1.056 nan 8.190 nan 0.000 0.440 54 S N 4.168 119.899 115.700 0.052 0.000 2.843 54 S HA 0.873 5.343 4.470 0.000 0.000 0.301 54 S C -0.635 173.937 174.600 -0.047 0.000 1.206 54 S CA 0.009 58.208 58.200 -0.002 0.000 0.875 54 S CB 1.500 64.681 63.200 -0.031 0.000 1.248 54 S HN 1.532 nan 8.310 nan 0.000 0.555 55 A N 0.557 123.300 122.820 -0.127 0.000 2.306 55 A HA 0.766 5.086 4.320 0.000 0.000 0.314 55 A C 1.106 178.512 177.584 -0.297 0.000 1.164 55 A CA 0.136 52.046 52.037 -0.212 0.000 0.822 55 A CB 0.563 19.387 19.000 -0.293 0.000 1.130 55 A HN 1.365 nan 8.150 nan 0.000 0.496 56 A N 1.096 123.666 122.820 -0.417 0.000 2.019 56 A HA -0.142 4.178 4.320 0.000 0.000 0.219 56 A C 1.675 178.969 177.584 -0.484 0.000 1.164 56 A CA 1.706 53.376 52.037 -0.611 0.000 0.644 56 A CB -0.932 17.271 19.000 -1.329 0.000 0.805 56 A HN 1.061 nan 8.150 nan 0.000 0.449 57 H N -2.429 116.445 119.070 -0.326 0.000 2.563 57 H HA 0.035 4.591 4.556 0.000 0.000 0.272 57 H C 1.072 176.467 175.328 0.111 0.000 1.005 57 H CA 1.054 57.115 56.048 0.022 0.000 1.171 57 H CB -0.636 29.221 29.762 0.158 0.000 1.351 57 H HN 0.386 nan 8.280 nan 0.000 0.602 58 c N 1.271 119.758 118.600 -0.190 0.000 2.673 58 c HA 0.093 4.663 4.570 0.000 0.000 0.274 58 c C 0.738 174.938 174.090 0.183 0.000 1.276 58 c CA -0.731 55.616 56.329 0.031 0.000 1.701 58 c CB -2.313 40.143 42.510 -0.090 0.000 1.836 58 c HN 0.559 nan 8.230 nan 0.000 0.596 59 Y N 2.998 123.312 120.300 0.023 0.000 2.610 59 Y HA 0.276 4.827 4.550 0.000 0.000 0.332 59 Y C 0.317 176.219 175.900 0.002 0.000 1.201 59 Y CA 0.877 58.994 58.100 0.028 0.000 1.465 59 Y CB 0.143 38.614 38.460 0.017 0.000 1.283 59 Y HN 0.227 nan 8.280 nan 0.000 0.563 60 K N 3.071 122.834 120.400 -1.062 0.000 2.542 60 K HA 0.157 4.477 4.320 0.000 0.000 0.259 60 K C 0.429 176.436 176.600 -0.988 0.000 0.932 60 K CA -0.051 55.693 56.287 -0.905 0.000 0.820 60 K CB 2.064 34.225 32.500 -0.565 0.000 1.345 60 K HN 0.675 nan 8.250 nan 0.000 0.432 61 S N 1.317 116.636 115.700 -0.635 0.000 2.399 61 S HA -0.071 4.399 4.470 0.000 0.000 0.231 61 S C 0.656 175.141 174.600 -0.192 0.000 1.022 61 S CA 0.667 58.690 58.200 -0.295 0.000 0.983 61 S CB 0.010 63.156 63.200 -0.090 0.000 0.803 61 S HN 0.482 nan 8.310 nan 0.000 0.480 62 R N 0.387 120.766 120.500 -0.201 0.000 2.439 62 R HA 0.696 5.036 4.340 0.000 0.000 0.310 62 R C -1.397 174.834 176.300 -0.116 0.000 0.955 62 R CA -0.324 55.700 56.100 -0.128 0.000 0.853 62 R CB 1.482 31.720 30.300 -0.103 0.000 1.171 62 R HN 0.309 nan 8.270 nan 0.000 0.449 63 I N 2.047 122.579 120.570 -0.062 0.000 2.569 63 I HA 0.263 4.433 4.170 0.000 0.000 0.290 63 I C -0.309 175.806 176.117 -0.004 0.000 1.088 63 I CA -0.706 60.594 61.300 0.000 0.000 1.047 63 I CB 2.473 40.490 38.000 0.029 0.000 1.237 63 I HN 0.487 nan 8.210 nan 0.000 0.421 67 R N 3.859 124.271 120.500 -0.147 0.000 2.360 67 R HA 0.798 5.138 4.340 0.000 0.000 0.318 67 R C -1.382 174.793 176.300 -0.209 0.000 0.950 67 R CA -0.631 55.297 56.100 -0.287 0.000 0.837 67 R CB 1.742 31.817 30.300 -0.375 0.000 1.165 67 R HN 0.508 nan 8.270 nan 0.000 0.458 68 L N 0.485 121.584 121.223 -0.207 0.000 2.334 68 L HA 0.582 4.922 4.340 0.000 0.000 0.270 68 L C 1.304 178.111 176.870 -0.104 0.000 1.018 68 L CA -0.169 54.613 54.840 -0.097 0.000 0.811 68 L CB 1.587 43.615 42.059 -0.052 0.000 1.271 68 L HN 0.829 nan 8.230 nan 0.000 0.443 69 G N -0.466 108.318 108.800 -0.028 0.000 2.160 69 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 69 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 69 G C 0.181 175.093 174.900 0.019 0.000 1.008 69 G CA -0.204 44.888 45.100 -0.012 0.000 0.724 69 G HN 0.495 nan 8.290 nan 0.000 0.514 70 E N -1.258 118.985 120.200 0.071 0.000 2.319 70 E HA 0.553 4.903 4.350 0.000 0.000 0.268 70 E C 0.773 177.596 176.600 0.372 0.000 1.050 70 E CA -0.301 56.188 56.400 0.148 0.000 0.878 70 E CB 1.570 31.295 29.700 0.041 0.000 1.066 70 E HN 0.467 nan 8.360 nan 0.000 0.406 71 H N 0.729 119.944 119.070 0.241 0.000 1.985 71 H HA 0.116 4.672 4.556 0.000 0.000 0.159 71 H C -0.245 175.295 175.328 0.353 0.000 1.010 71 H CA 0.064 56.260 56.048 0.246 0.000 1.075 71 H CB 0.419 30.241 29.762 0.100 0.000 0.963 71 H HN 0.308 nan 8.280 nan 0.000 0.330 72 N N 1.933 120.707 118.700 0.123 0.000 2.527 72 N HA 0.086 4.826 4.740 0.000 0.000 0.236 72 N C 1.063 176.561 175.510 -0.020 0.000 0.999 72 N CA -0.096 52.972 53.050 0.029 0.000 0.935 72 N CB 0.335 38.843 38.487 0.035 0.000 1.132 72 N HN 0.629 nan 8.380 nan 0.000 0.511 73 I N -0.013 120.450 120.570 -0.177 0.000 3.083 73 I HA -0.019 4.151 4.170 0.000 0.000 0.273 73 I C 0.318 176.345 176.117 -0.150 0.000 1.297 73 I CA 0.739 61.848 61.300 -0.319 0.000 1.452 73 I CB -0.081 37.487 38.000 -0.721 0.000 1.078 73 I HN 0.167 nan 8.210 nan 0.000 0.484 74 N N 1.001 119.654 118.700 -0.079 0.000 2.280 74 N HA 0.224 4.964 4.740 0.000 0.000 0.192 74 N C -0.184 175.329 175.510 0.005 0.000 1.109 74 N CA 0.297 53.330 53.050 -0.029 0.000 0.855 74 N CB 1.436 39.911 38.487 -0.021 0.000 0.974 74 N HN 0.230 nan 8.380 nan 0.000 0.482 75 V N 1.406 121.330 119.914 0.016 0.000 2.789 75 V HA 0.284 4.404 4.120 0.000 0.000 0.311 75 V C -0.496 175.635 176.094 0.063 0.000 1.073 75 V CA -1.068 61.255 62.300 0.039 0.000 0.921 75 V CB 2.824 34.672 31.823 0.042 0.000 1.009 75 V HN -0.095 nan 8.190 nan 0.000 0.426 76 L N 3.479 124.746 121.223 0.073 0.000 2.363 76 L HA 0.384 4.724 4.340 0.000 0.000 0.286 76 L C 1.048 177.969 176.870 0.085 0.000 1.106 76 L CA 0.803 55.707 54.840 0.106 0.000 0.859 76 L CB 0.277 42.390 42.059 0.091 0.000 1.223 76 L HN 0.753 nan 8.230 nan 0.000 0.446 77 E N 3.257 123.510 120.200 0.088 0.000 2.318 77 E HA 0.199 4.549 4.350 0.000 0.000 0.193 77 E C 1.386 178.025 176.600 0.066 0.000 0.998 77 E CA 0.642 57.086 56.400 0.073 0.000 0.859 77 E CB 0.161 29.909 29.700 0.080 0.000 0.812 77 E HN 1.010 nan 8.360 nan 0.000 0.492 78 G N 0.931 109.779 108.800 0.081 0.000 2.218 78 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 78 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 78 G C 0.854 175.792 174.900 0.063 0.000 0.994 78 G CA 0.211 45.354 45.100 0.072 0.000 0.637 78 G HN 0.153 nan 8.290 nan 0.000 0.505 79 N N 0.954 119.684 118.700 0.051 0.000 2.254 79 N HA 0.162 4.902 4.740 0.000 0.000 0.190 79 N C 0.425 175.943 175.510 0.013 0.000 1.107 79 N CA 0.533 53.602 53.050 0.031 0.000 0.869 79 N CB 0.392 38.891 38.487 0.019 0.000 0.983 79 N HN 0.637 nan 8.380 nan 0.000 0.487 80 E N 0.996 121.197 120.200 0.002 0.000 2.390 80 E HA 0.170 4.520 4.350 0.000 0.000 0.261 80 E C -0.157 176.386 176.600 -0.095 0.000 1.076 80 E CA 0.289 56.611 56.400 -0.131 0.000 0.905 80 E CB 0.768 30.274 29.700 -0.324 0.000 0.984 80 E HN 0.061 nan 8.360 nan 0.000 0.427 81 Q N 1.350 121.017 119.800 -0.222 0.000 2.321 81 Q HA 0.416 4.757 4.340 0.000 0.000 0.270 81 Q C -1.290 174.585 176.000 -0.208 0.000 1.032 81 Q CA -0.626 55.143 55.803 -0.058 0.000 0.784 81 Q CB 1.329 30.056 28.738 -0.019 0.000 1.264 81 Q HN 0.397 nan 8.270 nan 0.000 0.448 82 F N 1.607 121.549 119.950 -0.014 0.000 2.402 82 F HA 0.533 5.060 4.527 0.000 0.000 0.355 82 F C -0.237 175.547 175.800 -0.026 0.000 1.123 82 F CA -0.890 57.096 58.000 -0.022 0.000 1.021 82 F CB 1.289 40.274 39.000 -0.024 0.000 1.160 82 F HN 0.120 nan 8.300 nan 0.000 0.451 83 V N 2.899 122.872 119.914 0.098 0.000 2.686 83 V HA 0.400 4.520 4.120 0.000 0.000 0.306 83 V C -0.490 175.613 176.094 0.014 0.000 1.065 83 V CA -1.113 61.213 62.300 0.043 0.000 0.894 83 V CB 1.928 33.753 31.823 0.002 0.000 1.004 83 V HN 0.560 nan 8.190 nan 0.000 0.424 84 N N 2.165 120.866 118.700 0.001 0.000 2.513 84 N HA 0.607 5.347 4.740 0.000 0.000 0.274 84 N C 0.110 175.591 175.510 -0.048 0.000 1.189 84 N CA -0.123 52.916 53.050 -0.018 0.000 0.975 84 N CB 1.462 39.938 38.487 -0.019 0.000 1.157 84 N HN 0.968 nan 8.380 nan 0.000 0.465 85 A N 0.427 123.215 122.820 -0.053 0.000 2.366 85 A HA 0.547 4.867 4.320 0.000 0.000 0.272 85 A C 0.853 178.387 177.584 -0.083 0.000 1.135 85 A CA -0.073 51.917 52.037 -0.079 0.000 0.804 85 A CB 0.189 19.153 19.000 -0.060 0.000 1.064 85 A HN 0.744 nan 8.150 nan 0.000 0.499 86 A N 2.752 125.498 122.820 -0.122 0.000 1.956 86 A HA 0.286 4.606 4.320 0.000 0.000 0.212 86 A C 0.883 178.412 177.584 -0.091 0.000 1.188 86 A CA 0.844 52.817 52.037 -0.107 0.000 0.675 86 A CB 0.144 19.062 19.000 -0.137 0.000 0.845 86 A HN 0.706 nan 8.150 nan 0.000 0.455 87 K N -0.341 119.982 120.400 -0.127 0.000 2.468 87 K HA 0.678 4.998 4.320 0.000 0.000 0.252 87 K C -1.763 174.822 176.600 -0.024 0.000 0.932 87 K CA -0.270 55.978 56.287 -0.065 0.000 0.794 87 K CB 2.394 34.844 32.500 -0.082 0.000 1.241 87 K HN 0.176 nan 8.250 nan 0.000 0.428 88 I N 4.182 124.795 120.570 0.072 0.000 2.410 88 I HA 0.406 4.576 4.170 0.000 0.000 0.286 88 I C -0.755 175.478 176.117 0.193 0.000 1.009 88 I CA -0.700 60.686 61.300 0.143 0.000 1.111 88 I CB 1.307 39.423 38.000 0.193 0.000 1.262 88 I HN 0.412 nan 8.210 nan 0.000 0.443 89 I N 6.627 127.329 120.570 0.220 0.000 2.411 89 I HA 0.340 4.510 4.170 0.000 0.000 0.284 89 I C -0.188 176.110 176.117 0.301 0.000 1.012 89 I CA -0.668 60.779 61.300 0.244 0.000 1.119 89 I CB 1.317 39.472 38.000 0.259 0.000 1.261 89 I HN 0.452 nan 8.210 nan 0.000 0.448 90 K N 3.798 124.325 120.400 0.212 0.000 2.118 90 K HA 0.291 4.611 4.320 0.000 0.000 0.264 90 K C 0.104 176.809 176.600 0.174 0.000 1.000 90 K CA -0.812 55.565 56.287 0.150 0.000 0.929 90 K CB 0.844 33.357 32.500 0.022 0.000 1.021 90 K HN 0.478 nan 8.250 nan 0.000 0.463 91 H N 4.400 123.392 119.070 -0.130 0.000 2.964 91 H HA -0.009 4.547 4.556 0.000 0.000 0.328 91 H C -1.574 173.676 175.328 -0.130 0.000 1.030 91 H CA -1.166 54.603 56.048 -0.466 0.000 1.445 91 H CB 1.051 30.381 29.762 -0.719 0.000 1.449 91 H HN 0.414 nan 8.280 nan 0.000 0.581 92 P HA -0.139 nan 4.420 nan 0.000 0.221 92 P C 0.034 177.383 177.300 0.082 0.000 1.145 92 P CA 1.341 64.415 63.100 -0.044 0.000 0.795 92 P CB 0.282 31.930 31.700 -0.088 0.000 0.775 93 N N -1.474 117.391 118.700 0.275 0.000 2.238 93 N HA 0.090 4.830 4.740 0.000 0.000 0.222 93 N C -0.119 175.492 175.510 0.168 0.000 1.133 93 N CA -0.633 52.544 53.050 0.212 0.000 0.854 93 N CB -0.184 38.429 38.487 0.210 0.000 1.041 93 N HN 0.024 nan 8.380 nan 0.000 0.510 94 F N 2.364 122.340 119.950 0.043 0.000 2.578 94 F HA 0.060 4.587 4.527 0.000 0.000 0.376 94 F C 0.281 176.064 175.800 -0.028 0.000 1.085 94 F CA -0.547 57.438 58.000 -0.024 0.000 1.260 94 F CB 0.436 39.426 39.000 -0.017 0.000 1.095 94 F HN -0.007 nan 8.300 nan 0.000 0.573 95 D N 6.305 126.258 120.400 -0.746 0.000 2.381 95 D HA 0.222 4.862 4.640 0.000 0.000 0.235 95 D C 0.764 176.411 176.300 -1.087 0.000 1.068 95 D CA -0.397 53.179 54.000 -0.707 0.000 0.832 95 D CB 1.074 41.671 40.800 -0.338 0.000 1.101 95 D HN 0.729 nan 8.370 nan 0.000 0.515 96 R N 2.403 122.339 120.500 -0.941 0.000 2.189 96 R HA -0.061 4.279 4.340 0.000 0.000 0.223 96 R C 1.840 177.942 176.300 -0.329 0.000 1.092 96 R CA 0.801 56.538 56.100 -0.605 0.000 0.989 96 R CB 0.491 30.621 30.300 -0.283 0.000 0.876 96 R HN 0.317 nan 8.270 nan 0.000 0.457 97 K N -0.072 120.143 120.400 -0.309 0.000 2.141 97 K HA -0.031 4.289 4.320 0.000 0.000 0.202 97 K C 1.898 178.337 176.600 -0.267 0.000 1.045 97 K CA 1.558 57.707 56.287 -0.230 0.000 0.971 97 K CB 0.319 32.714 32.500 -0.176 0.000 0.795 97 K HN 0.187 nan 8.250 nan 0.000 0.459 98 T N -1.245 113.146 114.554 -0.272 0.000 3.057 98 T HA 0.051 4.401 4.350 0.000 0.000 0.254 98 T C 0.832 175.340 174.700 -0.319 0.000 1.094 98 T CA 0.220 62.155 62.100 -0.274 0.000 1.088 98 T CB 0.072 68.835 68.868 -0.175 0.000 0.934 98 T HN 0.181 nan 8.240 nan 0.000 0.497 99 L N 0.226 121.286 121.223 -0.271 0.000 4.496 99 L HA -0.131 4.209 4.340 0.000 0.000 0.419 99 L C 0.198 177.118 176.870 0.083 0.000 1.139 99 L CA 0.297 55.095 54.840 -0.071 0.000 0.975 99 L CB -3.008 38.896 42.059 -0.259 0.000 2.099 99 L HN 0.451 nan 8.230 nan 0.000 0.818 100 N N 1.981 120.680 118.700 -0.002 0.000 2.513 100 N HA 0.219 4.959 4.740 0.000 0.000 0.268 100 N C 0.796 176.367 175.510 0.100 0.000 1.180 100 N CA 0.670 53.750 53.050 0.050 0.000 0.948 100 N CB 0.258 38.740 38.487 -0.008 0.000 1.083 100 N HN 0.281 nan 8.380 nan 0.000 0.455 101 N N 0.935 119.678 118.700 0.071 0.000 2.783 101 N HA -0.218 4.522 4.740 0.000 0.000 0.247 101 N C -1.282 174.193 175.510 -0.058 0.000 1.089 101 N CA 0.483 53.465 53.050 -0.112 0.000 0.690 101 N CB -1.211 37.108 38.487 -0.279 0.000 0.991 101 N HN 0.663 nan 8.380 nan 0.000 0.552 102 D N 1.338 121.761 120.400 0.039 0.000 2.600 102 D HA 0.377 5.017 4.640 0.000 0.000 0.226 102 D C 0.062 176.229 176.300 -0.221 0.000 1.119 102 D CA 0.111 54.088 54.000 -0.039 0.000 1.051 102 D CB -0.266 40.653 40.800 0.198 0.000 1.106 102 D HN 0.501 nan 8.370 nan 0.000 0.491 103 I N 1.835 122.201 120.570 -0.341 0.000 2.722 103 I HA 0.453 4.623 4.170 0.000 0.000 0.295 103 I C -1.725 174.322 176.117 -0.117 0.000 1.161 103 I CA -0.960 60.185 61.300 -0.259 0.000 1.032 103 I CB 1.847 39.584 38.000 -0.439 0.000 1.244 103 I HN 0.128 nan 8.210 nan 0.000 0.421 104 M N 7.519 127.141 119.600 0.036 0.000 2.470 104 M HA 0.538 5.018 4.480 0.000 0.000 0.285 104 M C -2.284 174.155 176.300 0.231 0.000 1.213 104 M CA -0.606 54.789 55.300 0.159 0.000 0.901 104 M CB 2.289 34.917 32.600 0.045 0.000 1.718 104 M HN 0.510 nan 8.290 nan 0.000 0.469 105 L N 4.821 126.224 121.223 0.301 0.000 2.334 105 L HA 0.655 4.995 4.340 0.000 0.000 0.276 105 L C -1.130 175.910 176.870 0.284 0.000 1.014 105 L CA -0.756 54.260 54.840 0.294 0.000 0.815 105 L CB 2.119 44.331 42.059 0.255 0.000 1.268 105 L HN 0.682 nan 8.230 nan 0.000 0.428 106 I N 3.037 123.749 120.570 0.238 0.000 2.447 106 I HA 0.322 4.492 4.170 0.000 0.000 0.287 106 I C -0.386 175.625 176.117 -0.176 0.000 1.023 106 I CA -0.581 60.748 61.300 0.048 0.000 1.083 106 I CB 2.075 40.086 38.000 0.018 0.000 1.245 106 I HN 0.492 nan 8.210 nan 0.000 0.434 107 K N 7.297 127.377 120.400 -0.533 0.000 2.211 107 K HA 0.565 4.886 4.320 0.000 0.000 0.275 107 K C -0.847 175.439 176.600 -0.524 0.000 1.024 107 K CA -0.566 55.086 56.287 -1.059 0.000 0.887 107 K CB 1.016 32.634 32.500 -1.470 0.000 1.084 107 K HN 0.558 nan 8.250 nan 0.000 0.463 108 L N 3.117 124.084 121.223 -0.428 0.000 2.436 108 L HA 0.058 4.398 4.340 0.000 0.000 0.265 108 L C 1.786 178.536 176.870 -0.200 0.000 1.168 108 L CA -0.315 54.387 54.840 -0.230 0.000 0.815 108 L CB 1.281 43.249 42.059 -0.152 0.000 1.109 108 L HN 0.866 nan 8.230 nan 0.000 0.462 109 S N -0.019 115.606 115.700 -0.126 0.000 2.419 109 S HA -0.082 4.388 4.470 0.000 0.000 0.235 109 S C 0.641 175.193 174.600 -0.079 0.000 1.019 109 S CA 0.604 58.748 58.200 -0.095 0.000 0.982 109 S CB -0.307 62.857 63.200 -0.060 0.000 0.789 109 S HN 0.785 nan 8.310 nan 0.000 0.490 110 S N -0.423 115.233 115.700 -0.073 0.000 2.565 110 S HA 0.654 5.124 4.470 0.000 0.000 0.269 110 S C -3.575 170.998 174.600 -0.044 0.000 1.153 110 S CA -1.655 56.515 58.200 -0.050 0.000 0.835 110 S CB 1.018 64.202 63.200 -0.027 0.000 1.122 110 S HN 0.018 nan 8.310 nan 0.000 0.462 111 P HA 0.270 nan 4.420 nan 0.000 0.267 111 P C -0.010 177.289 177.300 -0.001 0.000 1.200 111 P CA -0.467 62.627 63.100 -0.010 0.000 0.772 111 P CB 0.334 32.038 31.700 0.006 0.000 0.855 112 V N -0.144 119.773 119.914 0.006 0.000 2.997 112 V HA 0.448 4.568 4.120 0.000 0.000 0.311 112 V C -0.037 176.068 176.094 0.018 0.000 1.066 112 V CA -0.788 61.518 62.300 0.011 0.000 1.039 112 V CB 1.019 32.848 31.823 0.010 0.000 1.081 112 V HN 0.271 nan 8.190 nan 0.000 0.467 113 K N 2.948 123.358 120.400 0.018 0.000 2.267 113 K HA 0.517 4.837 4.320 0.000 0.000 0.282 113 K C -0.853 175.760 176.600 0.021 0.000 1.078 113 K CA -0.288 56.010 56.287 0.019 0.000 0.903 113 K CB 1.135 33.647 32.500 0.019 0.000 1.111 113 K HN 0.582 nan 8.250 nan 0.000 0.475 114 L N 4.170 125.407 121.223 0.024 0.000 2.367 114 L HA 0.131 4.471 4.340 0.000 0.000 0.275 114 L C 0.329 177.212 176.870 0.022 0.000 1.129 114 L CA -0.019 54.837 54.840 0.026 0.000 0.839 114 L CB 0.111 42.189 42.059 0.031 0.000 1.133 114 L HN 0.830 nan 8.230 nan 0.000 0.453 115 N N 1.567 120.279 118.700 0.021 0.000 3.522 115 N HA 0.400 5.140 4.740 0.000 0.000 0.328 115 N C 0.140 175.659 175.510 0.015 0.000 1.623 115 N CA -0.239 52.821 53.050 0.016 0.000 0.812 115 N CB 0.655 39.150 38.487 0.013 0.000 2.008 115 N HN 0.280 nan 8.380 nan 0.000 0.601 116 A N -0.731 122.095 122.820 0.010 0.000 2.067 116 A HA 0.020 4.340 4.320 0.000 0.000 0.219 116 A C 1.632 179.216 177.584 -0.001 0.000 1.158 116 A CA 0.940 52.980 52.037 0.006 0.000 0.661 116 A CB -0.590 18.410 19.000 0.001 0.000 0.801 116 A HN 0.549 nan 8.150 nan 0.000 0.452 117 R N -1.454 119.045 120.500 -0.002 0.000 2.308 117 R HA 0.233 4.573 4.340 0.000 0.000 0.202 117 R C -0.779 175.517 176.300 -0.007 0.000 0.898 117 R CA 0.218 56.311 56.100 -0.011 0.000 1.046 117 R CB 0.742 31.035 30.300 -0.011 0.000 1.026 117 R HN 0.244 nan 8.270 nan 0.000 0.512 118 V N 1.327 121.245 119.914 0.007 0.000 2.398 118 V HA 0.618 4.738 4.120 0.000 0.000 0.282 118 V C -0.583 175.534 176.094 0.037 0.000 1.014 118 V CA -0.711 61.599 62.300 0.017 0.000 0.838 118 V CB 1.271 33.102 31.823 0.012 0.000 1.018 118 V HN 0.209 nan 8.190 nan 0.000 0.432 119 A N 3.253 126.110 122.820 0.062 0.000 2.569 119 A HA 0.980 5.300 4.320 0.000 0.000 0.290 119 A C -0.025 177.640 177.584 0.136 0.000 1.136 119 A CA -0.341 51.749 52.037 0.087 0.000 0.710 119 A CB 2.001 21.055 19.000 0.089 0.000 1.303 119 A HN 0.781 nan 8.150 nan 0.000 0.413 120 T N -1.744 112.877 114.554 0.111 0.000 2.918 120 T HA 0.613 4.963 4.350 0.000 0.000 0.283 120 T C -0.273 174.469 174.700 0.070 0.000 1.001 120 T CA -0.501 61.660 62.100 0.102 0.000 1.041 120 T CB 1.322 70.226 68.868 0.061 0.000 1.028 120 T HN 1.653 nan 8.240 nan 0.000 0.511 121 V N 0.996 120.898 119.914 -0.019 0.000 2.628 121 V HA 0.756 4.876 4.120 0.000 0.000 0.306 121 V C 0.218 176.236 176.094 -0.126 0.000 1.045 121 V CA -0.826 61.353 62.300 -0.202 0.000 0.905 121 V CB 1.064 32.518 31.823 -0.615 0.000 0.997 121 V HN 1.412 nan 8.190 nan 0.000 0.436 122 A N 6.436 129.185 122.820 -0.117 0.000 2.407 122 A HA 0.618 4.938 4.320 0.000 0.000 0.248 122 A C -0.137 177.402 177.584 -0.074 0.000 1.082 122 A CA -0.372 51.621 52.037 -0.074 0.000 0.785 122 A CB 0.152 19.117 19.000 -0.057 0.000 1.020 122 A HN 0.922 nan 8.150 nan 0.000 0.489 123 L N 2.830 124.026 121.223 -0.046 0.000 2.453 123 L HA 0.307 4.647 4.340 0.000 0.000 0.261 123 L C -1.656 175.199 176.870 -0.025 0.000 1.179 123 L CA -1.765 53.058 54.840 -0.028 0.000 0.813 123 L CB 0.674 42.725 42.059 -0.014 0.000 1.110 123 L HN 0.544 nan 8.230 nan 0.000 0.466 124 P HA 0.032 nan 4.420 nan 0.000 0.268 124 P C -0.650 176.644 177.300 -0.010 0.000 1.205 124 P CA -0.274 62.818 63.100 -0.013 0.000 0.771 124 P CB 0.890 32.589 31.700 -0.002 0.000 0.858 128 c N 2.585 121.177 118.600 -0.013 0.000 2.499 128 c HA 0.791 5.361 4.570 0.000 0.000 0.386 128 c C 1.384 175.463 174.090 -0.018 0.000 1.293 128 c CA 0.141 56.462 56.329 -0.013 0.000 1.884 128 c CB -0.736 41.765 42.510 -0.014 0.000 2.509 128 c HN 1.033 nan 8.230 nan 0.000 0.566 129 A N 7.136 129.943 122.820 -0.022 0.000 2.477 129 A HA 0.534 4.854 4.320 0.000 0.000 0.246 129 A C -1.264 176.304 177.584 -0.028 0.000 1.078 129 A CA -0.570 51.450 52.037 -0.028 0.000 0.770 129 A CB -0.168 18.810 19.000 -0.037 0.000 1.011 129 A HN 0.791 nan 8.150 nan 0.000 0.494 133 G N 0.241 109.016 108.800 -0.041 0.000 2.213 133 G HA2 -0.083 3.877 3.960 0.000 0.000 0.236 133 G HA3 -0.083 3.877 3.960 0.000 0.000 0.236 133 G C 0.484 175.363 174.900 -0.036 0.000 0.991 133 G CA 0.590 45.670 45.100 -0.033 0.000 0.629 133 G HN 1.732 nan 8.290 nan 0.000 0.517 134 T N 1.589 116.117 114.554 -0.043 0.000 2.853 134 T HA 0.435 4.785 4.350 0.000 0.000 0.298 134 T C 0.352 175.019 174.700 -0.054 0.000 0.978 134 T CA 0.489 62.563 62.100 -0.042 0.000 1.152 134 T CB 1.539 70.380 68.868 -0.045 0.000 0.914 134 T HN 0.484 nan 8.240 nan 0.000 0.539 135 Q N 1.935 121.713 119.800 -0.037 0.000 2.304 135 Q HA 0.388 4.728 4.340 0.000 0.000 0.260 135 Q C -0.939 175.036 176.000 -0.042 0.000 0.965 135 Q CA -0.101 55.682 55.803 -0.033 0.000 0.898 135 Q CB 0.260 28.996 28.738 -0.003 0.000 1.196 135 Q HN 0.820 nan 8.270 nan 0.000 0.402 136 c N 2.597 121.161 118.600 -0.060 0.000 3.108 136 c HA 0.716 5.287 4.570 0.000 0.000 0.321 136 c C -1.201 172.865 174.090 -0.041 0.000 1.357 136 c CA -1.035 55.255 56.329 -0.066 0.000 1.562 136 c CB 1.211 43.646 42.510 -0.125 0.000 2.003 136 c HN 0.850 nan 8.230 nan 0.000 0.460 137 L N 1.809 123.014 121.223 -0.029 0.000 2.325 137 L HA 0.721 5.061 4.340 0.000 0.000 0.281 137 L C -0.953 175.900 176.870 -0.028 0.000 1.004 137 L CA -0.086 54.752 54.840 -0.002 0.000 0.823 137 L CB 0.519 42.606 42.059 0.047 0.000 1.236 137 L HN 0.586 nan 8.230 nan 0.000 0.415 138 I N 4.219 124.757 120.570 -0.054 0.000 2.377 138 I HA 0.597 4.767 4.170 0.000 0.000 0.293 138 I C -0.202 175.871 176.117 -0.072 0.000 0.987 138 I CA -0.328 60.941 61.300 -0.053 0.000 1.185 138 I CB 1.893 39.861 38.000 -0.055 0.000 1.341 138 I HN 0.745 nan 8.210 nan 0.000 0.455 139 S N 3.596 119.260 115.700 -0.062 0.000 2.569 139 S HA 1.008 5.478 4.470 0.000 0.000 0.280 139 S C -0.495 174.013 174.600 -0.153 0.000 1.111 139 S CA -0.751 57.352 58.200 -0.162 0.000 0.887 139 S CB 2.502 65.573 63.200 -0.216 0.000 1.095 139 S HN 1.076 nan 8.310 nan 0.000 0.476 140 G N -0.152 108.479 108.800 -0.282 0.000 2.328 140 G HA2 0.380 4.340 3.960 0.000 0.000 0.295 140 G HA3 0.380 4.340 3.960 0.000 0.000 0.295 140 G C -1.140 173.572 174.900 -0.312 0.000 1.413 140 G CA -0.810 44.168 45.100 -0.204 0.000 0.817 140 G HN 0.641 nan 8.290 nan 0.000 0.546 141 W N 0.835 122.080 121.300 -0.092 0.000 3.330 141 W HA 0.228 4.888 4.660 -0.000 0.000 0.348 141 W C 1.779 178.248 176.519 -0.083 0.000 1.205 141 W CA 0.366 57.603 57.345 -0.181 0.000 1.841 141 W CB 0.789 29.973 29.460 -0.460 0.000 1.084 141 W HN 0.833 nan 8.180 nan 0.000 0.665 142 G N 1.481 110.379 108.800 0.163 0.000 2.564 142 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 142 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 142 G C 0.786 175.745 174.900 0.099 0.000 1.124 142 G CA 0.374 45.563 45.100 0.149 0.000 0.764 142 G HN 0.123 nan 8.290 nan 0.000 0.550 152 P HA 0.225 nan 4.420 nan 0.000 0.271 152 P C -0.449 176.862 177.300 0.018 0.000 1.220 152 P CA 0.140 63.269 63.100 0.048 0.000 0.768 152 P CB 1.803 33.518 31.700 0.026 0.000 0.848 153 D N 2.123 122.571 120.400 0.079 0.000 3.040 153 D HA 0.229 4.869 4.640 0.000 0.000 0.221 153 D C 0.238 176.620 176.300 0.138 0.000 1.515 153 D CA 0.344 54.376 54.000 0.053 0.000 1.379 153 D CB -0.124 40.692 40.800 0.027 0.000 0.992 153 D HN 0.226 nan 8.370 nan 0.000 0.234 154 L N 1.777 123.040 121.223 0.066 0.000 2.357 154 L HA 0.332 4.672 4.340 0.000 0.000 0.273 154 L C -0.087 176.646 176.870 -0.228 0.000 1.080 154 L CA -1.066 53.708 54.840 -0.109 0.000 0.803 154 L CB 1.493 43.421 42.059 -0.219 0.000 1.174 154 L HN 0.159 nan 8.230 nan 0.000 0.443 155 L N 3.550 124.437 121.223 -0.559 0.000 2.513 155 L HA 0.124 4.464 4.340 0.000 0.000 0.272 155 L C -0.168 176.371 176.870 -0.552 0.000 1.187 155 L CA 0.531 54.754 54.840 -1.028 0.000 0.895 155 L CB -0.158 41.347 42.059 -0.923 0.000 1.147 155 L HN 0.389 nan 8.230 nan 0.000 0.483 156 K N 4.316 124.402 120.400 -0.524 0.000 2.123 156 K HA 0.494 4.814 4.320 0.000 0.000 0.259 156 K C -0.945 175.413 176.600 -0.403 0.000 0.960 156 K CA -0.390 55.681 56.287 -0.360 0.000 0.872 156 K CB 1.591 33.946 32.500 -0.241 0.000 1.079 156 K HN 0.607 nan 8.250 nan 0.000 0.440 157 c N 1.919 120.191 118.600 -0.546 0.000 2.614 157 c HA 0.696 5.266 4.570 0.000 0.000 0.320 157 c C -0.942 172.722 174.090 -0.711 0.000 1.200 157 c CA -0.779 55.158 56.329 -0.654 0.000 1.700 157 c CB 1.195 43.218 42.510 -0.811 0.000 2.275 157 c HN 0.743 nan 8.230 nan 0.000 0.492 158 L N 2.917 123.944 121.223 -0.327 0.000 2.493 158 L HA 0.519 4.859 4.340 0.000 0.000 0.265 158 L C -1.515 175.389 176.870 0.058 0.000 0.954 158 L CA 0.154 54.951 54.840 -0.073 0.000 0.844 158 L CB 1.764 43.821 42.059 -0.004 0.000 1.302 158 L HN 0.616 nan 8.230 nan 0.000 0.405 159 D N 4.876 125.395 120.400 0.200 0.000 2.274 159 D HA 0.718 5.358 4.640 0.000 0.000 0.239 159 D C -0.645 175.760 176.300 0.175 0.000 1.104 159 D CA 0.098 54.197 54.000 0.165 0.000 0.840 159 D CB 2.012 42.931 40.800 0.199 0.000 1.100 159 D HN 0.738 nan 8.370 nan 0.000 0.477 160 A N 3.674 126.505 122.820 0.018 0.000 2.572 160 A HA 0.719 5.039 4.320 0.000 0.000 0.295 160 A C -2.916 174.542 177.584 -0.209 0.000 1.072 160 A CA -1.267 50.671 52.037 -0.164 0.000 0.691 160 A CB 2.617 21.412 19.000 -0.342 0.000 1.291 160 A HN 0.260 nan 8.150 nan 0.000 0.404 161 P HA 0.529 nan 4.420 nan 0.000 0.290 161 P C -0.833 176.339 177.300 -0.213 0.000 1.283 161 P CA -0.506 62.482 63.100 -0.187 0.000 0.869 161 P CB 1.095 32.721 31.700 -0.125 0.000 1.100 162 L N 2.129 123.260 121.223 -0.154 0.000 2.410 162 L HA 0.230 4.570 4.340 0.000 0.000 0.273 162 L C 0.795 177.602 176.870 -0.105 0.000 1.152 162 L CA -0.349 54.409 54.840 -0.137 0.000 0.855 162 L CB -0.184 41.814 42.059 -0.102 0.000 1.129 162 L HN 0.235 nan 8.230 nan 0.000 0.463 163 L N 4.624 125.791 121.223 -0.095 0.000 2.379 163 L HA 0.422 4.762 4.340 0.000 0.000 0.269 163 L C -2.036 174.812 176.870 -0.036 0.000 1.084 163 L CA -1.976 52.826 54.840 -0.064 0.000 0.802 163 L CB 0.876 42.900 42.059 -0.057 0.000 1.175 163 L HN 0.347 nan 8.230 nan 0.000 0.448 164 P HA 0.009 nan 4.420 nan 0.000 0.268 164 P C -0.096 177.202 177.300 -0.003 0.000 1.205 164 P CA -0.176 62.917 63.100 -0.011 0.000 0.771 164 P CB 0.663 32.359 31.700 -0.006 0.000 0.858 165 Q N 3.327 123.128 119.800 0.001 0.000 2.181 165 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 165 Q C 1.943 177.955 176.000 0.019 0.000 0.980 165 Q CA 2.328 58.137 55.803 0.010 0.000 0.862 165 Q CB -0.986 27.758 28.738 0.010 0.000 0.905 165 Q HN 0.559 nan 8.270 nan 0.000 0.429 166 A N 0.332 123.161 122.820 0.015 0.000 1.902 166 A HA -0.198 4.122 4.320 0.000 0.000 0.217 166 A C 1.751 179.348 177.584 0.023 0.000 1.181 166 A CA 1.801 53.849 52.037 0.019 0.000 0.623 166 A CB -0.589 18.419 19.000 0.014 0.000 0.818 166 A HN 0.412 nan 8.150 nan 0.000 0.443 167 D N -0.867 119.543 120.400 0.017 0.000 2.183 167 D HA -0.105 4.535 4.640 0.000 0.000 0.203 167 D C 1.958 178.275 176.300 0.028 0.000 0.969 167 D CA 1.148 55.157 54.000 0.015 0.000 0.842 167 D CB -0.559 40.246 40.800 0.007 0.000 0.957 167 D HN 0.447 nan 8.370 nan 0.000 0.484 168 c N 1.111 119.735 118.600 0.040 0.000 2.436 168 c HA -0.154 4.416 4.570 0.000 0.000 0.277 168 c C 2.703 176.871 174.090 0.129 0.000 1.241 168 c CA 1.223 57.601 56.329 0.081 0.000 1.721 168 c CB -0.633 41.904 42.510 0.044 0.000 2.043 168 c HN 0.245 nan 8.230 nan 0.000 0.472 169 E N 1.113 121.367 120.200 0.090 0.000 2.085 169 E HA -0.103 4.247 4.350 0.000 0.000 0.194 169 E C 2.017 178.671 176.600 0.091 0.000 0.994 169 E CA 2.085 58.545 56.400 0.102 0.000 0.801 169 E CB -0.460 29.281 29.700 0.068 0.000 0.743 169 E HN 0.624 nan 8.360 nan 0.000 0.453 170 A N -0.302 122.550 122.820 0.053 0.000 1.972 170 A HA -0.106 4.214 4.320 0.000 0.000 0.219 170 A C 2.385 179.966 177.584 -0.005 0.000 1.169 170 A CA 1.715 53.768 52.037 0.027 0.000 0.635 170 A CB -0.479 18.529 19.000 0.014 0.000 0.810 170 A HN 0.282 nan 8.150 nan 0.000 0.446 171 S N -1.989 113.687 115.700 -0.039 0.000 2.436 171 S HA 0.049 4.519 4.470 0.000 0.000 0.228 171 S C -0.133 174.225 174.600 -0.402 0.000 1.014 171 S CA 0.577 58.638 58.200 -0.231 0.000 0.950 171 S CB -0.211 62.804 63.200 -0.310 0.000 0.784 171 S HN 0.614 nan 8.310 nan 0.000 0.504 172 Y N 0.873 121.193 120.300 0.033 0.000 2.658 172 Y HA 0.377 4.927 4.550 0.000 0.000 0.362 172 Y C -2.916 173.055 175.900 0.119 0.000 1.017 172 Y CA -2.956 55.200 58.100 0.092 0.000 1.134 172 Y CB 0.151 38.633 38.460 0.037 0.000 1.144 172 Y HN 0.001 nan 8.280 nan 0.000 0.655 173 P HA -0.011 nan 4.420 nan 0.000 0.256 173 P C 0.994 178.387 177.300 0.156 0.000 1.173 173 P CA 1.662 64.849 63.100 0.145 0.000 0.768 173 P CB 0.402 32.164 31.700 0.104 0.000 0.758 174 G N 3.188 112.063 108.800 0.126 0.000 2.168 174 G HA2 -0.287 3.674 3.960 0.000 0.000 0.257 174 G HA3 -0.287 3.674 3.960 0.000 0.000 0.257 174 G C 0.939 175.910 174.900 0.118 0.000 0.997 174 G CA 0.103 45.264 45.100 0.103 0.000 0.708 174 G HN 0.490 nan 8.290 nan 0.000 0.520 175 K N -0.767 119.741 120.400 0.179 0.000 2.412 175 K HA 0.316 4.636 4.320 0.000 0.000 0.202 175 K C 0.878 177.599 176.600 0.201 0.000 1.102 175 K CA -0.006 56.395 56.287 0.189 0.000 1.027 175 K CB 0.903 33.597 32.500 0.323 0.000 0.931 175 K HN 0.399 nan 8.250 nan 0.000 0.557 176 I N 3.147 123.824 120.570 0.178 0.000 2.331 176 I HA 0.103 4.273 4.170 0.000 0.000 0.292 176 I C 0.914 177.087 176.117 0.094 0.000 0.998 176 I CA -0.198 61.187 61.300 0.142 0.000 1.267 176 I CB 0.897 38.960 38.000 0.106 0.000 1.386 176 I HN 0.003 nan 8.210 nan 0.000 0.476 177 T N 0.922 115.530 114.554 0.089 0.000 2.937 177 T HA 0.329 4.679 4.350 0.000 0.000 0.283 177 T C 0.674 175.402 174.700 0.047 0.000 1.012 177 T CA -0.675 61.459 62.100 0.057 0.000 0.997 177 T CB 1.732 70.630 68.868 0.049 0.000 1.136 177 T HN 0.451 nan 8.240 nan 0.000 0.551 178 D N 0.520 120.935 120.400 0.025 0.000 2.392 178 D HA -0.019 4.621 4.640 0.000 0.000 0.228 178 D C 0.776 177.083 176.300 0.012 0.000 1.003 178 D CA 0.486 54.492 54.000 0.011 0.000 0.917 178 D CB -0.057 40.737 40.800 -0.009 0.000 0.890 178 D HN 0.455 nan 8.370 nan 0.000 0.532 179 N N -0.016 118.708 118.700 0.039 0.000 2.268 179 N HA 0.113 4.853 4.740 0.000 0.000 0.204 179 N C 0.150 175.740 175.510 0.135 0.000 1.124 179 N CA 0.146 53.247 53.050 0.085 0.000 0.838 179 N CB 0.752 39.321 38.487 0.137 0.000 0.994 179 N HN 0.244 nan 8.380 nan 0.000 0.489 180 M N 0.039 119.695 119.600 0.093 0.000 2.591 180 M HA 0.445 4.925 4.480 0.000 0.000 0.306 180 M C -0.953 175.372 176.300 0.041 0.000 1.190 180 M CA -0.839 54.510 55.300 0.082 0.000 0.889 180 M CB 3.480 36.132 32.600 0.086 0.000 1.728 180 M HN -0.320 nan 8.290 nan 0.000 0.458 181 V N 0.996 120.930 119.914 0.034 0.000 2.971 181 V HA 0.556 4.676 4.120 0.000 0.000 0.309 181 V C -1.485 174.625 176.094 0.027 0.000 1.130 181 V CA -0.496 61.815 62.300 0.019 0.000 0.964 181 V CB 2.168 34.002 31.823 0.018 0.000 1.029 181 V HN 1.053 nan 8.190 nan 0.000 0.427 182 c N 4.790 123.388 118.600 -0.003 0.000 2.365 182 c HA 0.768 5.338 4.570 0.000 0.000 0.351 182 c C -0.010 174.074 174.090 -0.010 0.000 1.240 182 c CA -0.456 55.880 56.329 0.013 0.000 2.062 182 c CB 0.942 43.448 42.510 -0.008 0.000 2.387 182 c HN 0.684 nan 8.230 nan 0.000 0.537 183 V N 4.156 124.079 119.914 0.016 0.000 2.439 183 V HA 0.308 4.428 4.120 0.000 0.000 0.277 183 V C -0.808 175.185 176.094 -0.168 0.000 1.008 183 V CA -0.242 61.940 62.300 -0.196 0.000 0.846 183 V CB 0.060 31.554 31.823 -0.549 0.000 1.031 183 V HN 0.689 nan 8.190 nan 0.000 0.441 184 F N 3.367 123.333 119.950 0.026 0.000 2.404 184 F HA 0.451 4.978 4.527 0.000 0.000 0.345 184 F C 1.313 177.121 175.800 0.014 0.000 1.110 184 F CA -0.697 57.313 58.000 0.017 0.000 1.130 184 F CB 1.140 40.150 39.000 0.018 0.000 1.129 184 F HN 0.263 nan 8.300 nan 0.000 0.500 185 L N 1.522 122.837 121.223 0.154 0.000 2.362 185 L HA -0.110 4.230 4.340 0.000 0.000 0.219 185 L C 1.252 178.174 176.870 0.087 0.000 1.134 185 L CA 1.007 55.897 54.840 0.084 0.000 0.807 185 L CB -0.413 41.676 42.059 0.050 0.000 0.927 185 L HN 0.644 nan 8.230 nan 0.000 0.447 186 E N 0.022 120.296 120.200 0.123 0.000 2.489 186 E HA 0.232 4.582 4.350 0.000 0.000 0.193 186 E C 0.847 177.494 176.600 0.078 0.000 1.057 186 E CA 0.425 56.870 56.400 0.076 0.000 0.866 186 E CB 0.070 29.799 29.700 0.049 0.000 0.916 186 E HN 0.273 nan 8.360 nan 0.000 0.500 187 G N 2.131 111.011 108.800 0.133 0.000 2.977 187 G HA2 -0.290 3.670 3.960 0.000 0.000 0.686 187 G HA3 -0.290 3.670 3.960 0.000 0.000 0.686 187 G C -0.768 174.190 174.900 0.098 0.000 1.088 187 G CA -0.359 44.817 45.100 0.126 0.000 0.845 187 G HN 0.181 nan 8.290 nan 0.000 0.565 188 K N 0.612 121.091 120.400 0.131 0.000 6.677 188 K HA -0.048 4.272 4.320 0.000 0.000 0.638 188 K C -0.182 176.575 176.600 0.261 0.000 2.505 188 K CA 1.686 58.090 56.287 0.195 0.000 1.869 188 K CB 0.004 32.652 32.500 0.245 0.000 1.896 188 K HN 1.054 nan 8.250 nan 0.000 0.278 189 D N -0.399 120.106 120.400 0.175 0.000 2.755 189 D HA 0.204 4.844 4.640 0.000 0.000 0.277 189 D C -1.180 175.193 176.300 0.122 0.000 1.261 189 D CA -0.017 54.075 54.000 0.154 0.000 0.759 189 D CB 1.308 42.187 40.800 0.132 0.000 1.279 189 D HN 0.379 nan 8.370 nan 0.000 0.420 190 S N -0.307 115.473 115.700 0.134 0.000 2.652 190 S HA 0.755 5.225 4.470 0.000 0.000 0.270 190 S C 0.111 174.761 174.600 0.083 0.000 1.243 190 S CA -0.476 57.792 58.200 0.113 0.000 0.999 190 S CB 1.517 64.812 63.200 0.158 0.000 0.973 190 S HN 0.658 nan 8.310 nan 0.000 0.544 191 c N 0.212 118.865 118.600 0.087 0.000 3.311 191 c HA 0.537 5.107 4.570 0.000 0.000 0.366 191 c C -1.170 172.990 174.090 0.116 0.000 1.694 191 c CA -0.527 55.857 56.329 0.092 0.000 1.244 191 c CB 1.035 43.598 42.510 0.088 0.000 2.038 191 c HN 1.002 nan 8.230 nan 0.000 0.436 192 Q N 0.663 120.537 119.800 0.123 0.000 2.269 192 Q HA 0.407 4.747 4.340 0.000 0.000 0.300 192 Q C 0.898 177.005 176.000 0.179 0.000 1.070 192 Q CA 2.081 57.974 55.803 0.150 0.000 0.957 192 Q CB 0.100 28.920 28.738 0.136 0.000 1.131 192 Q HN 1.397 nan 8.270 nan 0.000 0.377 193 G N 2.578 111.509 108.800 0.218 0.000 2.253 193 G HA2 -0.193 3.767 3.960 0.000 0.000 0.209 193 G HA3 -0.193 3.767 3.960 0.000 0.000 0.209 193 G C 0.440 175.540 174.900 0.333 0.000 0.997 193 G CA 0.083 45.366 45.100 0.305 0.000 0.640 193 G HN 0.605 nan 8.290 nan 0.000 0.496 194 D N 0.961 121.495 120.400 0.223 0.000 2.346 194 D HA 0.218 4.858 4.640 0.000 0.000 0.206 194 D C 1.342 177.733 176.300 0.151 0.000 1.001 194 D CA 0.603 54.715 54.000 0.187 0.000 0.871 194 D CB 0.185 41.068 40.800 0.137 0.000 0.943 194 D HN 0.306 nan 8.370 nan 0.000 0.518 195 S N -0.376 115.415 115.700 0.152 0.000 2.599 195 S HA 0.230 4.700 4.470 0.000 0.000 0.303 195 S C 1.560 176.171 174.600 0.017 0.000 1.267 195 S CA 1.049 59.327 58.200 0.129 0.000 1.055 195 S CB 0.641 63.987 63.200 0.244 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.363 111.164 108.800 0.002 0.000 2.225 196 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 196 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 196 G C 0.471 175.397 174.900 0.044 0.000 0.988 196 G CA 0.094 45.178 45.100 -0.026 0.000 0.625 196 G HN 1.155 nan 8.290 nan 0.000 0.527 197 G N 0.940 109.792 108.800 0.087 0.000 2.667 197 G HA2 0.545 4.505 3.960 0.000 0.000 0.250 197 G HA3 0.545 4.505 3.960 0.000 0.000 0.250 197 G C -1.786 173.190 174.900 0.128 0.000 1.212 197 G CA -0.038 45.130 45.100 0.114 0.000 0.874 197 G HN 0.408 nan 8.290 nan 0.000 0.561 198 P HA 0.367 nan 4.420 nan 0.000 0.284 198 P C -0.923 176.420 177.300 0.071 0.000 1.258 198 P CA -0.488 62.684 63.100 0.119 0.000 0.824 198 P CB 2.050 33.873 31.700 0.204 0.000 1.038 199 V N 3.251 123.165 119.914 0.000 0.000 2.380 199 V HA 0.206 4.326 4.120 0.000 0.000 0.286 199 V C 0.125 176.168 176.094 -0.085 0.000 1.015 199 V CA -0.624 61.616 62.300 -0.101 0.000 0.834 199 V CB 1.775 33.445 31.823 -0.254 0.000 1.009 199 V HN 0.275 nan 8.190 nan 0.000 0.428 200 V N 4.052 123.928 119.914 -0.062 0.000 2.459 200 V HA 0.502 4.622 4.120 0.000 0.000 0.295 200 V C -0.222 175.832 176.094 -0.065 0.000 1.029 200 V CA -0.358 61.890 62.300 -0.086 0.000 0.874 200 V CB 1.758 33.514 31.823 -0.111 0.000 0.985 200 V HN 0.960 nan 8.190 nan 0.000 0.438 201 c N 4.485 123.042 118.600 -0.072 0.000 2.364 201 c HA 0.496 5.066 4.570 0.000 0.000 0.324 201 c C 0.473 174.536 174.090 -0.046 0.000 1.234 201 c CA -1.200 55.096 56.329 -0.055 0.000 1.417 201 c CB 0.485 42.957 42.510 -0.063 0.000 2.101 201 c HN 0.962 nan 8.230 nan 0.000 0.466 202 N N 1.813 120.495 118.700 -0.030 0.000 2.725 202 N HA -0.193 4.547 4.740 0.000 0.000 0.251 202 N C 1.083 176.574 175.510 -0.032 0.000 1.031 202 N CA 1.750 54.785 53.050 -0.024 0.000 0.720 202 N CB -1.135 37.338 38.487 -0.024 0.000 0.930 202 N HN 1.686 nan 8.380 nan 0.000 0.543 203 G N -1.258 107.518 108.800 -0.039 0.000 2.189 203 G HA2 -0.334 3.627 3.960 0.000 0.000 0.267 203 G HA3 -0.334 3.627 3.960 0.000 0.000 0.267 203 G C 0.037 174.878 174.900 -0.097 0.000 0.975 203 G CA 1.120 46.185 45.100 -0.058 0.000 0.644 203 G HN 0.628 nan 8.290 nan 0.000 0.537 210 Q N 2.211 121.980 119.800 -0.051 0.000 2.391 210 Q HA 0.512 4.852 4.340 0.000 0.000 0.211 210 Q C 0.607 176.605 176.000 -0.005 0.000 0.908 210 Q CA 0.852 56.638 55.803 -0.028 0.000 0.920 210 Q CB 1.681 30.387 28.738 -0.053 0.000 1.056 210 Q HN 0.762 nan 8.270 nan 0.000 0.523 211 G N 0.050 108.843 108.800 -0.012 0.000 2.690 211 G HA2 0.664 4.624 3.960 0.000 0.000 0.291 211 G HA3 0.664 4.624 3.960 0.000 0.000 0.291 211 G C -1.406 173.555 174.900 0.101 0.000 1.403 211 G CA -0.571 44.556 45.100 0.044 0.000 0.864 211 G HN 0.018 nan 8.290 nan 0.000 0.480 212 I N 0.927 121.609 120.570 0.185 0.000 2.466 212 I HA 0.243 4.413 4.170 0.000 0.000 0.289 212 I C 0.039 176.313 176.117 0.261 0.000 1.026 212 I CA -1.042 60.364 61.300 0.177 0.000 1.078 212 I CB 2.290 40.342 38.000 0.088 0.000 1.249 212 I HN 0.153 nan 8.210 nan 0.000 0.429 213 V N 5.275 125.351 119.914 0.269 0.000 2.509 213 V HA -0.043 4.077 4.120 0.000 0.000 0.297 213 V C 0.824 176.937 176.094 0.032 0.000 1.014 213 V CA 0.833 63.193 62.300 0.099 0.000 1.127 213 V CB 0.783 32.689 31.823 0.139 0.000 0.925 213 V HN 0.978 nan 8.190 nan 0.000 0.480 214 S N 4.798 120.426 115.700 -0.120 0.000 3.334 214 S HA 0.372 4.842 4.470 0.000 0.000 0.224 214 S C -0.082 174.619 174.600 0.169 0.000 0.959 214 S CA 0.071 58.365 58.200 0.157 0.000 0.815 214 S CB 0.564 63.888 63.200 0.206 0.000 0.861 214 S HN 0.885 nan 8.310 nan 0.000 0.596 215 W N 0.116 121.266 121.300 -0.251 0.000 2.874 215 W HA 0.657 5.317 4.660 0.000 0.000 0.403 215 W C -0.518 175.834 176.519 -0.277 0.000 1.144 215 W CA -0.462 56.745 57.345 -0.229 0.000 1.175 215 W CB 0.332 29.665 29.460 -0.212 0.000 1.483 215 W HN 0.685 nan 8.180 nan 0.000 0.591 216 G N -0.190 108.635 108.800 0.042 0.000 2.355 216 G HA2 0.450 4.410 3.960 0.000 0.000 0.296 216 G HA3 0.450 4.410 3.960 0.000 0.000 0.296 216 G C -2.449 172.638 174.900 0.312 0.000 1.507 216 G CA -0.916 44.100 45.100 -0.140 0.000 0.823 216 G HN 0.436 nan 8.290 nan 0.000 0.569 220 c N 0.815 119.483 118.600 0.113 0.000 3.359 220 c HA 0.784 5.354 4.570 0.000 0.000 0.194 220 c C -0.351 173.794 174.090 0.092 0.000 1.659 220 c CA -0.350 56.037 56.329 0.097 0.000 1.338 220 c CB -2.218 40.345 42.510 0.088 0.000 2.109 220 c HN 0.600 nan 8.230 nan 0.000 0.518 221 L N 0.099 121.372 121.223 0.083 0.000 3.285 221 L HA 0.221 4.561 4.340 0.000 0.000 0.232 221 L C -2.941 173.963 176.870 0.057 0.000 0.996 221 L CA -0.953 53.928 54.840 0.068 0.000 1.046 221 L CB 1.563 43.668 42.059 0.076 0.000 1.549 221 L HN -0.055 nan 8.230 nan 0.000 0.427 222 P HA 0.197 nan 4.420 nan 0.000 0.271 222 P C -0.089 177.216 177.300 0.009 0.000 1.216 222 P CA 0.428 63.548 63.100 0.033 0.000 0.776 222 P CB 0.595 32.310 31.700 0.026 0.000 0.881 223 D N 1.084 121.481 120.400 -0.004 0.000 3.046 223 D HA -0.200 4.440 4.640 0.000 0.000 0.210 223 D C -0.783 175.432 176.300 -0.142 0.000 1.124 223 D CA 1.288 55.256 54.000 -0.053 0.000 0.986 223 D CB -2.066 38.706 40.800 -0.047 0.000 1.118 223 D HN 0.505 nan 8.370 nan 0.000 0.416 224 N N 0.217 118.858 118.700 -0.098 0.000 2.726 224 N HA 0.269 5.009 4.740 0.000 0.000 0.253 224 N C -2.749 172.776 175.510 0.024 0.000 1.530 224 N CA -0.973 51.977 53.050 -0.167 0.000 0.772 224 N CB 1.665 40.107 38.487 -0.075 0.000 1.220 224 N HN 0.090 nan 8.380 nan 0.000 0.508 225 P HA 0.156 nan 4.420 nan 0.000 0.274 225 P C 0.439 177.768 177.300 0.049 0.000 1.256 225 P CA -0.127 63.016 63.100 0.072 0.000 0.795 225 P CB 0.735 32.460 31.700 0.042 0.000 1.038 226 G N -0.076 108.732 108.800 0.014 0.000 2.491 226 G HA2 0.379 4.339 3.960 0.000 0.000 0.242 226 G HA3 0.379 4.339 3.960 0.000 0.000 0.242 226 G C -0.438 174.245 174.900 -0.363 0.000 1.266 226 G CA -0.358 44.624 45.100 -0.197 0.000 0.844 226 G HN 0.337 nan 8.290 nan 0.000 0.571 227 V N 1.965 121.344 119.914 -0.893 0.000 2.483 227 V HA 0.488 4.608 4.120 0.000 0.000 0.295 227 V C -0.786 174.783 176.094 -0.876 0.000 1.035 227 V CA -0.547 61.200 62.300 -0.922 0.000 0.896 227 V CB 0.897 31.637 31.823 -1.805 0.000 0.986 227 V HN 0.653 nan 8.190 nan 0.000 0.447 228 Y N 0.554 120.696 120.300 -0.265 0.000 2.536 228 Y HA 0.474 5.024 4.550 0.000 0.000 0.347 228 Y C 0.726 176.610 175.900 -0.027 0.000 1.000 228 Y CA -0.928 57.107 58.100 -0.107 0.000 1.051 228 Y CB 1.953 40.365 38.460 -0.081 0.000 1.259 228 Y HN 0.512 nan 8.280 nan 0.000 0.468 229 T N 2.254 116.905 114.554 0.161 0.000 2.870 229 T HA 0.072 4.423 4.350 0.000 0.000 0.300 229 T C -0.046 174.754 174.700 0.167 0.000 0.989 229 T CA -0.514 61.671 62.100 0.141 0.000 1.139 229 T CB 0.184 69.087 68.868 0.058 0.000 0.920 229 T HN 0.362 nan 8.240 nan 0.000 0.537 230 K N 3.941 124.460 120.400 0.199 0.000 2.171 230 K HA 0.189 4.509 4.320 0.000 0.000 0.274 230 K C 1.083 177.837 176.600 0.257 0.000 1.110 230 K CA -0.327 56.062 56.287 0.170 0.000 0.952 230 K CB -0.129 32.439 32.500 0.112 0.000 1.309 230 K HN 0.392 nan 8.250 nan 0.000 0.414 231 V N 3.317 123.355 119.914 0.207 0.000 2.469 231 V HA -0.362 3.759 4.120 0.000 0.000 0.251 231 V C 2.333 178.559 176.094 0.220 0.000 1.064 231 V CA 1.913 64.363 62.300 0.251 0.000 1.066 231 V CB -1.091 30.812 31.823 0.133 0.000 0.667 231 V HN 1.003 nan 8.190 nan 0.000 0.461 232 c N 0.346 119.011 118.600 0.108 0.000 2.409 232 c HA -0.083 4.487 4.570 0.000 0.000 0.288 232 c C 2.171 176.265 174.090 0.006 0.000 1.395 232 c CA 0.685 57.044 56.329 0.050 0.000 1.792 232 c CB -1.687 40.832 42.510 0.015 0.000 1.847 232 c HN 0.575 nan 8.230 nan 0.000 0.534 233 N N -0.185 118.479 118.700 -0.060 0.000 2.467 233 N HA 0.090 4.830 4.740 0.000 0.000 0.184 233 N C 0.443 175.681 175.510 -0.453 0.000 1.106 233 N CA 0.793 53.659 53.050 -0.307 0.000 0.892 233 N CB -0.277 37.892 38.487 -0.530 0.000 0.969 233 N HN 0.783 nan 8.380 nan 0.000 0.454 234 Y N -1.273 119.088 120.300 0.103 0.000 2.612 234 Y HA 0.274 4.824 4.550 0.000 0.000 0.250 234 Y C 1.682 177.715 175.900 0.222 0.000 1.175 234 Y CA -0.291 57.935 58.100 0.210 0.000 1.205 234 Y CB 0.239 38.854 38.460 0.258 0.000 1.201 234 Y HN -0.216 nan 8.280 nan 0.000 0.532 235 V N 0.164 120.206 119.914 0.213 0.000 2.332 235 V HA -0.292 3.828 4.120 0.000 0.000 0.248 235 V C 1.747 177.900 176.094 0.099 0.000 1.055 235 V CA 2.287 64.664 62.300 0.129 0.000 1.038 235 V CB -0.194 31.666 31.823 0.061 0.000 0.651 235 V HN 0.414 nan 8.190 nan 0.000 0.450 236 D N -1.380 119.084 120.400 0.107 0.000 2.117 236 D HA -0.208 4.432 4.640 0.000 0.000 0.198 236 D C 1.775 178.136 176.300 0.102 0.000 0.982 236 D CA 1.428 55.473 54.000 0.075 0.000 0.828 236 D CB -0.240 40.603 40.800 0.072 0.000 0.967 236 D HN 0.668 nan 8.370 nan 0.000 0.464 237 W N 1.947 123.280 121.300 0.054 0.000 2.358 237 W HA -0.110 4.550 4.660 0.000 0.000 0.303 237 W C 2.070 178.593 176.519 0.006 0.000 1.208 237 W CA 1.051 58.432 57.345 0.061 0.000 1.274 237 W CB -0.467 29.108 29.460 0.192 0.000 1.138 237 W HN -0.144 nan 8.180 nan 0.000 0.515 238 I N 0.468 120.985 120.570 -0.089 0.000 2.142 238 I HA -0.376 3.794 4.170 0.000 0.000 0.240 238 I C 2.602 178.451 176.117 -0.446 0.000 1.078 238 I CA 1.861 62.930 61.300 -0.385 0.000 1.343 238 I CB -0.875 37.072 38.000 -0.089 0.000 1.046 238 I HN 0.067 nan 8.210 nan 0.000 0.405 239 Q N 0.426 120.073 119.800 -0.255 0.000 2.096 239 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 239 Q C 1.831 177.665 176.000 -0.276 0.000 0.982 239 Q CA 1.631 57.286 55.803 -0.247 0.000 0.850 239 Q CB -0.152 28.505 28.738 -0.135 0.000 0.901 239 Q HN 0.491 nan 8.270 nan 0.000 0.422 240 D N -0.266 119.987 120.400 -0.245 0.000 2.117 240 D HA -0.099 4.541 4.640 0.000 0.000 0.198 240 D C 1.851 177.964 176.300 -0.311 0.000 0.982 240 D CA 1.347 55.218 54.000 -0.215 0.000 0.828 240 D CB -0.258 40.463 40.800 -0.131 0.000 0.967 240 D HN 0.175 nan 8.370 nan 0.000 0.464 241 T N 1.041 115.286 114.554 -0.516 0.000 2.777 241 T HA -0.039 4.311 4.350 0.000 0.000 0.266 241 T C 2.216 176.579 174.700 -0.561 0.000 1.040 241 T CA 0.473 62.231 62.100 -0.570 0.000 1.141 241 T CB -0.113 68.189 68.868 -0.942 0.000 0.868 241 T HN 0.153 nan 8.240 nan 0.000 0.444 242 I N 1.264 121.364 120.570 -0.782 0.000 2.315 242 I HA -0.148 4.022 4.170 0.000 0.000 0.248 242 I C 2.844 178.727 176.117 -0.390 0.000 1.117 242 I CA 0.965 61.676 61.300 -0.983 0.000 1.404 242 I CB -0.388 36.953 38.000 -1.097 0.000 1.071 242 I HN 0.191 nan 8.210 nan 0.000 0.419 243 A N 0.510 123.160 122.820 -0.284 0.000 1.969 243 A HA -0.001 4.319 4.320 0.000 0.000 0.218 243 A C 2.308 179.846 177.584 -0.076 0.000 1.169 243 A CA 1.579 53.532 52.037 -0.140 0.000 0.635 243 A CB -0.489 18.435 19.000 -0.126 0.000 0.810 243 A HN 0.417 nan 8.150 nan 0.000 0.445 244 A N -1.047 121.718 122.820 -0.091 0.000 2.275 244 A HA 0.266 4.586 4.320 0.000 0.000 0.212 244 A C 0.668 178.266 177.584 0.023 0.000 1.201 244 A CA -0.140 51.877 52.037 -0.034 0.000 0.843 244 A CB -0.081 18.891 19.000 -0.047 0.000 0.873 244 A HN 0.491 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.745 118.700 0.076 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.172 53.050 0.204 0.000 0.885 245 N CB 0.000 38.695 38.487 0.346 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667