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 2a3y_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.305 175.328 -0.039 0.000 0.993 1 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 1 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 2 T N 1.193 115.830 114.554 0.139 0.000 2.841 2 T HA 0.259 4.606 4.350 -0.005 0.000 0.283 2 T C -1.011 173.697 174.700 0.013 0.000 1.000 2 T CA -0.707 61.434 62.100 0.069 0.000 0.977 2 T CB 1.533 70.474 68.868 0.122 0.000 0.979 2 T HN 0.667 nan 8.240 nan 0.000 0.446 3 D N 2.789 123.180 120.400 -0.015 0.000 2.365 3 D HA 0.178 4.815 4.640 -0.005 0.000 0.237 3 D C 0.027 176.214 176.300 -0.188 0.000 1.190 3 D CA -0.617 53.339 54.000 -0.073 0.000 0.867 3 D CB 0.680 41.477 40.800 -0.005 0.000 1.050 3 D HN 0.131 nan 8.370 nan 0.000 0.491 4 L N 2.808 123.779 121.223 -0.420 0.000 2.685 4 L HA 0.182 4.519 4.340 -0.005 0.000 0.233 4 L C 0.522 177.254 176.870 -0.229 0.000 1.173 4 L CA -0.058 54.417 54.840 -0.607 0.000 0.961 4 L CB -1.026 40.122 42.059 -1.518 0.000 1.217 4 L HN 0.249 nan 8.230 nan 0.000 0.478 5 S N 0.628 116.315 115.700 -0.022 0.000 2.626 5 S HA 0.279 4.746 4.470 -0.005 0.000 0.303 5 S C 1.423 176.076 174.600 0.088 0.000 1.256 5 S CA 0.801 59.082 58.200 0.136 0.000 1.069 5 S CB 0.027 63.282 63.200 0.091 0.000 0.807 5 S HN 0.718 nan 8.310 nan 0.000 0.500 6 G N 2.917 111.784 108.800 0.111 0.000 2.148 6 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.254 6 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.254 6 G C -0.174 174.735 174.900 0.015 0.000 0.981 6 G CA 0.348 45.463 45.100 0.025 0.000 0.670 6 G HN 0.611 nan 8.290 nan 0.000 0.528 7 K N -0.668 119.789 120.400 0.095 0.000 2.435 7 K HA 0.760 5.077 4.320 -0.005 0.000 0.251 7 K C -0.090 176.618 176.600 0.180 0.000 0.954 7 K CA -0.551 55.769 56.287 0.054 0.000 0.820 7 K CB 3.160 35.624 32.500 -0.060 0.000 1.292 7 K HN 0.627 nan 8.250 nan 0.000 0.436 8 V N -1.613 118.361 119.914 0.100 0.000 3.001 8 V HA 0.599 4.716 4.120 -0.005 0.000 0.314 8 V C -0.924 175.206 176.094 0.061 0.000 1.099 8 V CA -1.091 61.320 62.300 0.186 0.000 0.989 8 V CB 1.115 33.104 31.823 0.278 0.000 1.040 8 V HN 0.491 nan 8.190 nan 0.000 0.434 9 F N 1.677 121.777 119.950 0.250 0.000 2.438 9 F HA 0.609 5.133 4.527 -0.005 0.000 0.356 9 F C 0.431 176.206 175.800 -0.042 0.000 1.099 9 F CA -0.562 57.417 58.000 -0.036 0.000 1.185 9 F CB 1.416 40.351 39.000 -0.109 0.000 1.115 9 F HN 0.327 nan 8.300 nan 0.000 0.526 10 V N 5.222 125.128 119.914 -0.012 0.000 2.370 10 V HA 0.263 4.380 4.120 -0.005 0.000 0.283 10 V C -0.513 175.391 176.094 -0.317 0.000 1.023 10 V CA -0.795 61.482 62.300 -0.039 0.000 0.857 10 V CB 0.736 32.542 31.823 -0.028 0.000 0.985 10 V HN 0.418 nan 8.190 nan 0.000 0.443 11 F N 6.524 126.475 119.950 0.002 0.000 2.309 11 F HA 0.401 4.925 4.527 -0.005 0.000 0.366 11 F C -1.659 174.012 175.800 -0.215 0.000 1.104 11 F CA -2.304 55.633 58.000 -0.105 0.000 1.179 11 F CB 1.040 40.045 39.000 0.009 0.000 1.437 11 F HN 0.395 nan 8.300 nan 0.000 0.528 12 P HA -0.002 nan 4.420 nan 0.000 0.245 12 P C -0.433 176.819 177.300 -0.079 0.000 1.212 12 P CA 0.462 63.436 63.100 -0.210 0.000 0.774 12 P CB 0.277 31.733 31.700 -0.406 0.000 0.999 13 R N -1.640 118.844 120.500 -0.026 0.000 2.710 13 R HA 0.433 4.770 4.340 -0.005 0.000 0.270 13 R C -1.060 175.250 176.300 0.017 0.000 1.021 13 R CA -0.924 55.197 56.100 0.035 0.000 0.889 13 R CB 0.949 31.341 30.300 0.154 0.000 1.243 13 R HN -0.245 nan 8.270 nan 0.000 0.464 14 E N 1.558 121.757 120.200 -0.001 0.000 2.344 14 E HA 0.239 4.586 4.350 -0.005 0.000 0.270 14 E C -1.020 175.603 176.600 0.039 0.000 1.021 14 E CA 0.107 56.506 56.400 -0.003 0.000 0.887 14 E CB 0.780 30.471 29.700 -0.014 0.000 0.997 14 E HN 0.670 nan 8.360 nan 0.000 0.429 15 S N 1.815 117.541 115.700 0.043 0.000 2.636 15 S HA 0.176 4.643 4.470 -0.005 0.000 0.268 15 S C -0.541 174.098 174.600 0.066 0.000 1.159 15 S CA -0.802 57.439 58.200 0.068 0.000 0.815 15 S CB 1.494 64.755 63.200 0.102 0.000 1.130 15 S HN 0.318 nan 8.310 nan 0.000 0.471 16 V N 0.952 120.921 119.914 0.092 0.000 3.483 16 V HA 0.304 4.421 4.120 -0.005 0.000 0.301 16 V C 0.934 177.148 176.094 0.200 0.000 1.389 16 V CA 1.291 63.669 62.300 0.131 0.000 1.101 16 V CB -0.203 31.695 31.823 0.126 0.000 0.971 16 V HN 1.048 nan 8.190 nan 0.000 0.434 17 T N -0.918 113.737 114.554 0.168 0.000 3.019 17 T HA 0.189 4.536 4.350 -0.005 0.000 0.247 17 T C 0.213 175.081 174.700 0.280 0.000 0.992 17 T CA -0.120 62.123 62.100 0.238 0.000 1.036 17 T CB 0.181 69.158 68.868 0.182 0.000 1.063 17 T HN 0.366 nan 8.240 nan 0.000 0.476 18 D N 3.598 124.115 120.400 0.195 0.000 2.401 18 D HA 0.230 4.867 4.640 -0.005 0.000 0.254 18 D C 0.091 176.528 176.300 0.228 0.000 1.192 18 D CA 0.443 54.566 54.000 0.204 0.000 0.885 18 D CB 0.311 41.242 40.800 0.218 0.000 1.147 18 D HN 0.588 nan 8.370 nan 0.000 0.478 19 H N -1.538 117.554 119.070 0.038 0.000 2.981 19 H HA 0.523 5.076 4.556 -0.005 0.000 0.327 19 H C -1.671 173.674 175.328 0.029 0.000 1.342 19 H CA -1.000 55.051 56.048 0.004 0.000 1.123 19 H CB 0.348 29.917 29.762 -0.323 0.000 1.851 19 H HN 0.042 nan 8.280 nan 0.000 0.531 20 V N 2.151 122.079 119.914 0.023 0.000 2.495 20 V HA 0.235 4.352 4.120 -0.005 0.000 0.298 20 V C -0.282 175.789 176.094 -0.040 0.000 1.031 20 V CA -0.963 61.234 62.300 -0.171 0.000 0.871 20 V CB 1.474 33.012 31.823 -0.476 0.000 0.988 20 V HN 0.641 nan 8.190 nan 0.000 0.432 21 N N 3.874 122.563 118.700 -0.017 0.000 2.455 21 N HA 0.481 5.218 4.740 -0.005 0.000 0.280 21 N C -0.909 174.622 175.510 0.035 0.000 1.055 21 N CA -0.488 52.577 53.050 0.024 0.000 0.961 21 N CB 1.715 40.220 38.487 0.031 0.000 1.121 21 N HN 0.347 nan 8.380 nan 0.000 0.476 22 L N 2.982 124.217 121.223 0.020 0.000 2.282 22 L HA 0.502 4.839 4.340 -0.005 0.000 0.288 22 L C 0.043 176.938 176.870 0.042 0.000 1.033 22 L CA -0.475 54.411 54.840 0.076 0.000 0.807 22 L CB 0.844 42.964 42.059 0.102 0.000 1.209 22 L HN 0.420 nan 8.230 nan 0.000 0.423 23 I N 2.508 123.117 120.570 0.065 0.000 2.321 23 I HA 0.401 4.568 4.170 -0.005 0.000 0.291 23 I C 0.236 176.387 176.117 0.056 0.000 0.998 23 I CA -0.057 61.264 61.300 0.036 0.000 1.227 23 I CB 1.686 39.699 38.000 0.022 0.000 1.368 23 I HN 0.532 nan 8.210 nan 0.000 0.466 24 T N 6.329 120.912 114.554 0.048 0.000 2.886 24 T HA 0.466 4.813 4.350 -0.005 0.000 0.292 24 T C -1.977 172.756 174.700 0.055 0.000 1.012 24 T CA -1.598 60.542 62.100 0.066 0.000 0.982 24 T CB 1.623 70.552 68.868 0.102 0.000 1.018 24 T HN 0.422 nan 8.240 nan 0.000 0.451 25 P HA 0.133 nan 4.420 nan 0.000 0.252 25 P C 0.429 177.766 177.300 0.061 0.000 1.265 25 P CA -0.335 62.795 63.100 0.051 0.000 0.775 25 P CB -0.196 31.533 31.700 0.049 0.000 1.128 26 L N 2.251 123.520 121.223 0.078 0.000 2.700 26 L HA -0.095 4.242 4.340 -0.005 0.000 0.272 26 L C 1.412 178.332 176.870 0.083 0.000 1.176 26 L CA 0.890 55.789 54.840 0.099 0.000 0.961 26 L CB -0.286 41.858 42.059 0.142 0.000 1.249 26 L HN 0.138 nan 8.230 nan 0.000 0.487 27 E N 2.445 122.689 120.200 0.074 0.000 2.465 27 E HA 0.158 4.505 4.350 -0.005 0.000 0.209 27 E C -0.170 176.463 176.600 0.055 0.000 0.951 27 E CA -0.181 56.253 56.400 0.056 0.000 0.997 27 E CB 0.386 30.111 29.700 0.041 0.000 1.025 27 E HN 0.283 nan 8.360 nan 0.000 0.500 28 K N 2.163 122.606 120.400 0.072 0.000 2.182 28 K HA 0.394 4.712 4.320 -0.005 0.000 0.262 28 K C -2.613 174.050 176.600 0.106 0.000 0.957 28 K CA -2.604 53.723 56.287 0.066 0.000 0.842 28 K CB 1.497 34.035 32.500 0.065 0.000 1.099 28 K HN -0.046 nan 8.250 nan 0.000 0.438 29 P HA 0.066 nan 4.420 nan 0.000 0.265 29 P C -0.355 177.103 177.300 0.264 0.000 1.193 29 P CA 0.022 63.213 63.100 0.152 0.000 0.765 29 P CB 0.419 32.153 31.700 0.057 0.000 0.823 30 L N 3.086 124.488 121.223 0.298 0.000 2.319 30 L HA 0.165 4.502 4.340 -0.005 0.000 0.280 30 L C 1.687 178.796 176.870 0.399 0.000 1.099 30 L CA 0.206 55.246 54.840 0.333 0.000 0.828 30 L CB 0.675 42.920 42.059 0.309 0.000 1.150 30 L HN 0.518 nan 8.230 nan 0.000 0.442 31 Q N 1.950 121.936 119.800 0.311 0.000 2.304 31 Q HA 0.140 4.478 4.340 -0.005 0.000 0.204 31 Q C -0.225 175.796 176.000 0.035 0.000 0.936 31 Q CA 0.530 56.395 55.803 0.102 0.000 0.878 31 Q CB 0.747 29.516 28.738 0.051 0.000 0.983 31 Q HN 0.644 nan 8.270 nan 0.000 0.516 32 N N -0.301 118.479 118.700 0.134 0.000 2.229 32 N HA 0.389 5.126 4.740 -0.005 0.000 0.298 32 N C -1.317 174.364 175.510 0.285 0.000 1.114 32 N CA -0.358 52.735 53.050 0.070 0.000 0.776 32 N CB 2.020 40.486 38.487 -0.036 0.000 1.501 32 N HN 0.065 nan 8.380 nan 0.000 0.474 33 F N -1.843 118.199 119.950 0.152 0.000 2.678 33 F HA 0.652 5.176 4.527 -0.004 0.000 0.308 33 F C -1.322 174.570 175.800 0.154 0.000 1.118 33 F CA -0.647 57.458 58.000 0.176 0.000 0.959 33 F CB 1.478 40.585 39.000 0.178 0.000 1.305 33 F HN 0.141 nan 8.300 nan 0.000 0.443 34 T N 3.586 118.391 114.554 0.418 0.000 2.848 34 T HA 0.663 5.010 4.350 -0.005 0.000 0.285 34 T C -1.797 173.262 174.700 0.599 0.000 0.995 34 T CA -0.448 61.855 62.100 0.339 0.000 0.970 34 T CB 1.631 70.574 68.868 0.125 0.000 0.976 34 T HN 0.832 nan 8.240 nan 0.000 0.441 35 L N 3.510 124.997 121.223 0.441 0.000 2.376 35 L HA 0.760 5.097 4.340 -0.005 0.000 0.275 35 L C -1.270 175.764 176.870 0.273 0.000 0.987 35 L CA -0.271 54.764 54.840 0.325 0.000 0.828 35 L CB 0.696 42.798 42.059 0.071 0.000 1.249 35 L HN 0.802 nan 8.230 nan 0.000 0.409 36 c N 4.780 123.604 118.600 0.374 0.000 2.561 36 c HA 0.932 5.499 4.570 -0.005 0.000 0.319 36 c C -0.598 173.637 174.090 0.241 0.000 1.198 36 c CA -0.838 55.593 56.329 0.169 0.000 1.665 36 c CB 0.778 43.506 42.510 0.362 0.000 2.258 36 c HN 0.819 nan 8.230 nan 0.000 0.493 37 F N -1.068 118.849 119.950 -0.054 0.000 2.770 37 F HA 0.684 5.208 4.527 -0.004 0.000 0.313 37 F C -0.998 174.809 175.800 0.012 0.000 1.154 37 F CA -1.194 56.790 58.000 -0.026 0.000 0.923 37 F CB 0.941 39.919 39.000 -0.037 0.000 1.301 37 F HN 0.396 nan 8.300 nan 0.000 0.449 38 R N 1.302 121.998 120.500 0.326 0.000 2.460 38 R HA 0.888 5.225 4.340 -0.005 0.000 0.303 38 R C -1.155 175.515 176.300 0.618 0.000 0.968 38 R CA -0.919 55.449 56.100 0.447 0.000 0.889 38 R CB 1.834 32.379 30.300 0.409 0.000 1.123 38 R HN 1.003 nan 8.270 nan 0.000 0.455 39 A N 2.640 125.804 122.820 0.574 0.000 2.435 39 A HA 0.534 4.851 4.320 -0.005 0.000 0.304 39 A C -2.014 175.704 177.584 0.223 0.000 1.064 39 A CA -0.476 51.857 52.037 0.493 0.000 0.727 39 A CB 1.540 20.851 19.000 0.518 0.000 1.284 39 A HN 0.639 nan 8.150 nan 0.000 0.415 40 Y N 1.249 121.472 120.300 -0.128 0.000 2.315 40 Y HA 0.661 5.209 4.550 -0.005 0.000 0.324 40 Y C -0.501 175.267 175.900 -0.220 0.000 1.062 40 Y CA -0.994 56.822 58.100 -0.472 0.000 1.159 40 Y CB 1.657 39.241 38.460 -1.461 0.000 1.145 40 Y HN 0.878 nan 8.280 nan 0.000 0.442 41 S N 3.498 119.113 115.700 -0.141 0.000 2.536 41 S HA 0.443 4.910 4.470 -0.005 0.000 0.271 41 S C -0.946 173.499 174.600 -0.258 0.000 1.134 41 S CA -0.585 57.403 58.200 -0.354 0.000 0.897 41 S CB 0.955 63.889 63.200 -0.443 0.000 1.094 41 S HN 0.681 nan 8.310 nan 0.000 0.473 42 D N 3.206 123.414 120.400 -0.320 0.000 2.525 42 D HA 0.226 4.864 4.640 -0.005 0.000 0.229 42 D C 0.119 176.463 176.300 0.073 0.000 1.202 42 D CA -0.268 53.614 54.000 -0.195 0.000 0.828 42 D CB -0.322 40.270 40.800 -0.346 0.000 1.008 42 D HN 0.396 nan 8.370 nan 0.000 0.493 43 L N 0.453 121.686 121.223 0.017 0.000 2.416 43 L HA 0.164 4.501 4.340 -0.005 0.000 0.272 43 L C 1.278 178.297 176.870 0.248 0.000 1.161 43 L CA -0.163 54.716 54.840 0.065 0.000 0.845 43 L CB 1.314 43.294 42.059 -0.132 0.000 1.119 43 L HN 0.004 nan 8.230 nan 0.000 0.464 44 S N 1.127 116.895 115.700 0.114 0.000 2.483 44 S HA 0.066 4.533 4.470 -0.005 0.000 0.221 44 S C 0.734 175.295 174.600 -0.065 0.000 1.030 44 S CA -0.153 57.986 58.200 -0.102 0.000 0.925 44 S CB 0.178 63.294 63.200 -0.140 0.000 0.795 44 S HN 0.662 nan 8.310 nan 0.000 0.511 45 R N 1.340 121.849 120.500 0.016 0.000 2.738 45 R HA 0.621 4.958 4.340 -0.005 0.000 0.275 45 R C 0.180 176.495 176.300 0.025 0.000 1.121 45 R CA -0.138 55.970 56.100 0.014 0.000 1.207 45 R CB 0.116 30.436 30.300 0.033 0.000 1.141 45 R HN 0.063 nan 8.270 nan 0.000 0.571 46 A N 0.899 123.689 122.820 -0.050 0.000 2.445 46 A HA 0.372 4.690 4.320 -0.005 0.000 0.242 46 A C -0.839 176.658 177.584 -0.144 0.000 1.075 46 A CA -0.213 51.682 52.037 -0.236 0.000 0.777 46 A CB -0.231 18.681 19.000 -0.146 0.000 1.013 46 A HN 0.754 nan 8.150 nan 0.000 0.493 47 Y N -0.867 119.165 120.300 -0.446 0.000 2.592 47 Y HA 0.653 5.201 4.550 -0.004 0.000 0.334 47 Y C -0.202 175.502 175.900 -0.326 0.000 1.136 47 Y CA -0.811 57.140 58.100 -0.248 0.000 1.042 47 Y CB 0.722 39.162 38.460 -0.032 0.000 1.325 47 Y HN 0.575 nan 8.280 nan 0.000 0.457 48 S N 1.629 117.440 115.700 0.185 0.000 2.545 48 S HA 0.374 4.841 4.470 -0.005 0.000 0.275 48 S C 0.101 174.823 174.600 0.204 0.000 1.299 48 S CA -0.479 57.869 58.200 0.246 0.000 1.048 48 S CB 0.600 63.943 63.200 0.238 0.000 0.938 48 S HN 0.688 nan 8.310 nan 0.000 0.496 49 L N 3.975 125.304 121.223 0.177 0.000 2.286 49 L HA 0.546 4.884 4.340 -0.005 0.000 0.203 49 L C -0.003 176.806 176.870 -0.102 0.000 1.068 49 L CA 1.084 55.934 54.840 0.016 0.000 0.811 49 L CB -0.495 41.719 42.059 0.258 0.000 0.989 49 L HN 0.779 nan 8.230 nan 0.000 0.467 50 F N -0.433 119.463 119.950 -0.089 0.000 2.689 50 F HA 0.427 4.951 4.527 -0.004 0.000 0.332 50 F C -0.499 175.325 175.800 0.040 0.000 1.209 50 F CA -0.592 57.355 58.000 -0.089 0.000 1.028 50 F CB 1.473 40.424 39.000 -0.082 0.000 1.291 50 F HN -0.263 nan 8.300 nan 0.000 0.500 51 S N 6.088 121.598 115.700 -0.317 0.000 2.530 51 S HA 0.503 4.970 4.470 -0.005 0.000 0.322 51 S C -1.987 172.500 174.600 -0.189 0.000 1.085 51 S CA -0.312 57.808 58.200 -0.133 0.000 1.096 51 S CB 0.590 63.744 63.200 -0.075 0.000 0.988 51 S HN 0.592 nan 8.310 nan 0.000 0.466 52 Y N 5.484 125.693 120.300 -0.151 0.000 2.363 52 Y HA 0.622 5.169 4.550 -0.004 0.000 0.325 52 Y C -1.075 174.827 175.900 0.004 0.000 0.984 52 Y CA -0.946 57.098 58.100 -0.094 0.000 1.248 52 Y CB 0.751 39.221 38.460 0.016 0.000 1.116 52 Y HN 0.662 nan 8.280 nan 0.000 0.470 53 N N 2.344 121.089 118.700 0.075 0.000 2.292 53 N HA 0.608 5.345 4.740 -0.005 0.000 0.303 53 N C -0.681 174.930 175.510 0.168 0.000 1.140 53 N CA -0.383 52.753 53.050 0.144 0.000 0.788 53 N CB 2.060 40.613 38.487 0.110 0.000 1.361 53 N HN 0.667 nan 8.380 nan 0.000 0.489 54 T N -2.058 112.610 114.554 0.191 0.000 2.883 54 T HA 0.378 4.725 4.350 -0.005 0.000 0.284 54 T C -0.371 174.253 174.700 -0.127 0.000 1.041 54 T CA -0.892 61.267 62.100 0.097 0.000 1.007 54 T CB 0.804 69.707 68.868 0.058 0.000 1.220 54 T HN 0.149 nan 8.240 nan 0.000 0.552 55 Q N 0.555 120.016 119.800 -0.566 0.000 2.239 55 Q HA 0.314 4.651 4.340 -0.005 0.000 0.286 55 Q C 1.403 177.286 176.000 -0.194 0.000 1.102 55 Q CA 1.543 57.021 55.803 -0.541 0.000 0.936 55 Q CB 0.342 28.732 28.738 -0.580 0.000 1.127 55 Q HN 1.311 nan 8.270 nan 0.000 0.380 56 G N 3.919 112.657 108.800 -0.104 0.000 2.162 56 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.260 56 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.260 56 G C 0.108 175.008 174.900 0.000 0.000 0.976 56 G CA 0.201 45.277 45.100 -0.039 0.000 0.655 56 G HN 0.532 nan 8.290 nan 0.000 0.533 57 R N 0.358 120.869 120.500 0.018 0.000 2.468 57 R HA 0.441 4.778 4.340 -0.005 0.000 0.302 57 R C -1.128 175.213 176.300 0.069 0.000 1.041 57 R CA -0.779 55.355 56.100 0.055 0.000 0.899 57 R CB 1.246 31.599 30.300 0.089 0.000 1.167 57 R HN 0.220 nan 8.270 nan 0.000 0.483 58 D N 1.509 121.935 120.400 0.045 0.000 2.313 58 D HA 0.086 4.723 4.640 -0.005 0.000 0.247 58 D C -0.035 176.279 176.300 0.024 0.000 1.094 58 D CA 0.219 54.234 54.000 0.025 0.000 0.925 58 D CB 0.671 41.466 40.800 -0.009 0.000 1.188 58 D HN 0.394 nan 8.370 nan 0.000 0.430 59 N N 1.640 120.338 118.700 -0.005 0.000 2.716 59 N HA -0.232 4.505 4.740 -0.005 0.000 0.250 59 N C 0.529 176.083 175.510 0.073 0.000 1.033 59 N CA 0.895 53.928 53.050 -0.028 0.000 0.727 59 N CB -0.977 37.400 38.487 -0.185 0.000 0.950 59 N HN 0.559 nan 8.380 nan 0.000 0.541 60 E N 0.001 120.280 120.200 0.132 0.000 2.110 60 E HA -0.001 4.346 4.350 -0.005 0.000 0.193 60 E C 0.314 176.958 176.600 0.074 0.000 0.988 60 E CA 1.010 57.509 56.400 0.165 0.000 0.804 60 E CB 0.154 30.035 29.700 0.302 0.000 0.745 60 E HN 0.428 nan 8.360 nan 0.000 0.458 61 L N 0.384 121.658 121.223 0.085 0.000 2.611 61 L HA 0.460 4.797 4.340 -0.005 0.000 0.263 61 L C -2.148 174.824 176.870 0.170 0.000 0.969 61 L CA -0.880 53.935 54.840 -0.041 0.000 0.894 61 L CB 1.564 43.298 42.059 -0.541 0.000 1.229 61 L HN 0.031 nan 8.230 nan 0.000 0.416 62 L N 5.896 127.258 121.223 0.232 0.000 2.438 62 L HA 0.780 5.117 4.340 -0.005 0.000 0.270 62 L C -1.444 175.688 176.870 0.437 0.000 0.972 62 L CA -0.397 54.619 54.840 0.293 0.000 0.831 62 L CB 2.329 44.438 42.059 0.083 0.000 1.273 62 L HN 0.316 nan 8.230 nan 0.000 0.405 63 V N 5.524 125.728 119.914 0.483 0.000 2.350 63 V HA 0.424 4.541 4.120 -0.005 0.000 0.276 63 V C -1.100 175.311 176.094 0.529 0.000 1.028 63 V CA -0.457 62.178 62.300 0.559 0.000 0.860 63 V CB 0.945 33.130 31.823 0.603 0.000 0.990 63 V HN 0.702 nan 8.190 nan 0.000 0.453 64 Y N 4.140 124.651 120.300 0.351 0.000 2.406 64 Y HA 0.531 5.078 4.550 -0.005 0.000 0.340 64 Y C -0.142 175.788 175.900 0.051 0.000 0.975 64 Y CA -1.173 57.041 58.100 0.189 0.000 1.056 64 Y CB 1.936 40.538 38.460 0.236 0.000 1.210 64 Y HN 0.616 nan 8.280 nan 0.000 0.448 65 K N 5.128 125.193 120.400 -0.559 0.000 2.292 65 K HA 0.237 4.554 4.320 -0.005 0.000 0.270 65 K C 0.366 176.490 176.600 -0.794 0.000 1.062 65 K CA -0.256 55.601 56.287 -0.718 0.000 0.916 65 K CB 0.771 32.683 32.500 -0.981 0.000 1.166 65 K HN 0.734 nan 8.250 nan 0.000 0.458 66 E N 4.080 124.028 120.200 -0.420 0.000 2.072 66 E HA -0.125 4.222 4.350 -0.005 0.000 0.191 66 E C 0.229 176.669 176.600 -0.268 0.000 0.985 66 E CA 1.186 57.451 56.400 -0.225 0.000 0.801 66 E CB 0.022 29.699 29.700 -0.038 0.000 0.750 66 E HN 0.691 nan 8.360 nan 0.000 0.452 67 R N -1.577 118.729 120.500 -0.323 0.000 2.764 67 R HA 0.372 4.710 4.340 -0.005 0.000 0.276 67 R C -0.824 175.278 176.300 -0.330 0.000 1.021 67 R CA -0.771 55.160 56.100 -0.282 0.000 0.870 67 R CB 0.694 30.876 30.300 -0.197 0.000 1.293 67 R HN -0.196 nan 8.270 nan 0.000 0.469 68 V N 1.372 121.106 119.914 -0.300 0.000 2.617 68 V HA 0.221 4.338 4.120 -0.005 0.000 0.304 68 V C 1.506 177.473 176.094 -0.212 0.000 1.040 68 V CA 1.974 64.118 62.300 -0.259 0.000 1.149 68 V CB 0.487 32.133 31.823 -0.295 0.000 0.914 68 V HN 1.078 nan 8.190 nan 0.000 0.487 69 G N 3.827 112.511 108.800 -0.194 0.000 2.148 69 G HA2 -0.228 3.730 3.960 -0.005 0.000 0.254 69 G HA3 -0.228 3.730 3.960 -0.005 0.000 0.254 69 G C -0.036 174.765 174.900 -0.165 0.000 0.981 69 G CA 0.330 45.365 45.100 -0.108 0.000 0.670 69 G HN 0.735 nan 8.290 nan 0.000 0.528 70 E N -0.693 119.284 120.200 -0.371 0.000 2.241 70 E HA 0.547 4.894 4.350 -0.005 0.000 0.263 70 E C -1.313 174.963 176.600 -0.540 0.000 0.882 70 E CA -0.699 55.512 56.400 -0.315 0.000 0.769 70 E CB 1.313 30.884 29.700 -0.215 0.000 1.185 70 E HN 0.277 nan 8.360 nan 0.000 0.415 71 Y N 0.654 120.761 120.300 -0.322 0.000 2.364 71 Y HA 0.389 4.936 4.550 -0.005 0.000 0.340 71 Y C 0.148 175.843 175.900 -0.342 0.000 0.975 71 Y CA -0.594 57.227 58.100 -0.464 0.000 1.089 71 Y CB 2.195 40.062 38.460 -0.990 0.000 1.192 71 Y HN 0.288 nan 8.280 nan 0.000 0.454 72 S N 3.402 119.177 115.700 0.126 0.000 2.503 72 S HA 0.619 5.086 4.470 -0.005 0.000 0.301 72 S C -1.559 173.368 174.600 0.545 0.000 1.087 72 S CA -0.623 57.746 58.200 0.282 0.000 1.042 72 S CB 1.385 64.741 63.200 0.259 0.000 1.043 72 S HN 0.507 nan 8.310 nan 0.000 0.489 73 L N 3.575 125.072 121.223 0.457 0.000 2.333 73 L HA 0.626 4.963 4.340 -0.005 0.000 0.280 73 L C -1.953 174.992 176.870 0.125 0.000 1.004 73 L CA -0.351 54.709 54.840 0.367 0.000 0.820 73 L CB 0.719 42.910 42.059 0.219 0.000 1.247 73 L HN 0.590 nan 8.230 nan 0.000 0.416 74 Y N 5.683 126.049 120.300 0.110 0.000 2.341 74 Y HA 0.621 5.169 4.550 -0.004 0.000 0.337 74 Y C -0.190 175.663 175.900 -0.077 0.000 1.014 74 Y CA -0.739 57.373 58.100 0.020 0.000 1.111 74 Y CB 1.573 40.045 38.460 0.021 0.000 1.194 74 Y HN 0.313 nan 8.280 nan 0.000 0.462 75 I N 2.603 123.129 120.570 -0.073 0.000 2.439 75 I HA 0.293 4.460 4.170 -0.005 0.000 0.285 75 I C 0.651 176.576 176.117 -0.321 0.000 1.021 75 I CA -0.878 60.244 61.300 -0.297 0.000 1.091 75 I CB 1.087 38.643 38.000 -0.740 0.000 1.242 75 I HN 0.849 nan 8.210 nan 0.000 0.439 76 G N 6.299 114.969 108.800 -0.218 0.000 2.372 76 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.297 76 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.297 76 G C 0.988 175.762 174.900 -0.211 0.000 1.005 76 G CA 0.976 45.897 45.100 -0.298 0.000 1.173 76 G HN 0.862 nan 8.290 nan 0.000 0.511 77 R N -2.285 118.232 120.500 0.029 0.000 3.870 77 R HA -0.207 4.131 4.340 -0.005 0.000 0.463 77 R C 0.992 177.479 176.300 0.311 0.000 0.790 77 R CA 2.090 58.298 56.100 0.179 0.000 1.576 77 R CB -1.643 28.741 30.300 0.140 0.000 2.233 77 R HN 0.835 nan 8.270 nan 0.000 0.463 78 H N 0.468 119.517 119.070 -0.035 0.000 2.505 78 H HA 0.373 4.926 4.556 -0.005 0.000 0.351 78 H C 0.183 175.397 175.328 -0.191 0.000 1.151 78 H CA -0.491 55.499 56.048 -0.096 0.000 1.339 78 H CB 1.209 30.891 29.762 -0.134 0.000 1.483 78 H HN -0.013 nan 8.280 nan 0.000 0.558 79 K N 1.970 122.261 120.400 -0.182 0.000 2.378 79 K HA 0.432 4.749 4.320 -0.005 0.000 0.252 79 K C -1.424 175.042 176.600 -0.224 0.000 0.931 79 K CA -0.734 55.271 56.287 -0.469 0.000 0.794 79 K CB 1.699 33.758 32.500 -0.735 0.000 1.181 79 K HN 0.448 nan 8.250 nan 0.000 0.425 80 V N -0.602 119.216 119.914 -0.160 0.000 2.823 80 V HA 0.703 4.820 4.120 -0.005 0.000 0.312 80 V C -0.914 175.197 176.094 0.028 0.000 1.072 80 V CA -0.553 61.730 62.300 -0.028 0.000 0.937 80 V CB 1.772 33.628 31.823 0.054 0.000 1.013 80 V HN 0.787 nan 8.190 nan 0.000 0.430 81 T N 2.321 116.895 114.554 0.034 0.000 2.916 81 T HA 0.691 5.038 4.350 -0.005 0.000 0.298 81 T C -0.487 174.229 174.700 0.027 0.000 1.031 81 T CA -0.393 61.726 62.100 0.032 0.000 0.993 81 T CB 1.755 70.614 68.868 -0.015 0.000 1.045 81 T HN 0.898 nan 8.240 nan 0.000 0.454 82 S N 1.907 117.604 115.700 -0.005 0.000 2.542 82 S HA 0.591 5.059 4.470 -0.005 0.000 0.293 82 S C -0.756 173.811 174.600 -0.054 0.000 1.089 82 S CA -0.982 57.207 58.200 -0.017 0.000 0.961 82 S CB 1.603 64.826 63.200 0.038 0.000 1.062 82 S HN 0.519 nan 8.310 nan 0.000 0.483 83 K N 1.039 121.417 120.400 -0.037 0.000 2.156 83 K HA 0.808 5.125 4.320 -0.005 0.000 0.250 83 K C -1.308 175.282 176.600 -0.016 0.000 0.955 83 K CA -0.765 55.503 56.287 -0.030 0.000 0.855 83 K CB 2.081 34.559 32.500 -0.037 0.000 1.101 83 K HN 0.298 nan 8.250 nan 0.000 0.434 84 V N 3.344 123.264 119.914 0.010 0.000 3.012 84 V HA 0.385 4.502 4.120 -0.005 0.000 0.307 84 V C -1.276 174.832 176.094 0.024 0.000 1.166 84 V CA -0.921 61.388 62.300 0.016 0.000 0.974 84 V CB 1.883 33.729 31.823 0.038 0.000 1.040 84 V HN 0.637 nan 8.190 nan 0.000 0.428 85 I N 5.963 126.541 120.570 0.013 0.000 2.533 85 I HA 0.369 4.536 4.170 -0.005 0.000 0.284 85 I C 0.270 176.416 176.117 0.049 0.000 1.109 85 I CA 0.601 61.915 61.300 0.023 0.000 1.412 85 I CB 0.393 38.400 38.000 0.013 0.000 1.396 85 I HN 0.782 nan 8.210 nan 0.000 0.543 86 E N 5.670 125.910 120.200 0.067 0.000 2.372 86 E HA 0.481 4.828 4.350 -0.005 0.000 0.279 86 E C -1.528 175.142 176.600 0.118 0.000 0.946 86 E CA -1.215 55.246 56.400 0.102 0.000 0.769 86 E CB 1.554 31.343 29.700 0.148 0.000 1.230 86 E HN 0.328 nan 8.360 nan 0.000 0.442 87 K N 1.181 121.657 120.400 0.126 0.000 2.168 87 K HA 0.434 4.751 4.320 -0.005 0.000 0.258 87 K C -1.088 175.645 176.600 0.223 0.000 1.010 87 K CA -0.396 55.975 56.287 0.141 0.000 0.929 87 K CB 0.652 33.211 32.500 0.097 0.000 0.998 87 K HN 0.468 nan 8.250 nan 0.000 0.479 88 F N 2.458 122.439 119.950 0.052 0.000 2.573 88 F HA 0.401 4.925 4.527 -0.005 0.000 0.316 88 F C -2.455 173.374 175.800 0.048 0.000 1.148 88 F CA -1.990 56.043 58.000 0.055 0.000 0.940 88 F CB 1.069 40.091 39.000 0.037 0.000 1.214 88 F HN 0.385 nan 8.300 nan 0.000 0.448 89 P HA 0.801 nan 4.420 nan 0.000 0.279 89 P C -1.713 175.544 177.300 -0.071 0.000 1.252 89 P CA -0.626 62.103 63.100 -0.619 0.000 0.811 89 P CB 1.631 32.916 31.700 -0.691 0.000 1.035 90 A N 1.520 124.402 122.820 0.103 0.000 2.566 90 A HA 0.628 4.945 4.320 -0.005 0.000 0.297 90 A C -3.034 174.595 177.584 0.076 0.000 1.059 90 A CA -1.300 50.791 52.037 0.091 0.000 0.691 90 A CB 0.659 19.712 19.000 0.088 0.000 1.282 90 A HN 0.363 nan 8.150 nan 0.000 0.401 91 P HA 0.377 nan 4.420 nan 0.000 0.269 91 P C -0.715 176.650 177.300 0.107 0.000 1.209 91 P CA -0.077 62.880 63.100 -0.238 0.000 0.776 91 P CB 0.973 32.513 31.700 -0.266 0.000 0.876 92 V N 2.578 122.626 119.914 0.223 0.000 2.888 92 V HA 0.318 4.435 4.120 -0.005 0.000 0.309 92 V C -1.319 174.960 176.094 0.308 0.000 1.114 92 V CA -0.662 61.793 62.300 0.258 0.000 0.940 92 V CB 1.901 33.872 31.823 0.247 0.000 1.021 92 V HN 0.613 nan 8.190 nan 0.000 0.426 93 H N 6.663 125.843 119.070 0.183 0.000 2.556 93 H HA 0.541 5.094 4.556 -0.005 0.000 0.310 93 H C -1.178 174.114 175.328 -0.061 0.000 1.057 93 H CA -0.382 55.744 56.048 0.130 0.000 1.264 93 H CB 1.313 31.274 29.762 0.332 0.000 1.404 93 H HN 0.590 nan 8.280 nan 0.000 0.462 94 I N 5.237 125.393 120.570 -0.690 0.000 2.378 94 I HA 0.171 4.338 4.170 -0.005 0.000 0.291 94 I C -0.330 175.324 176.117 -0.771 0.000 0.992 94 I CA -0.544 60.346 61.300 -0.684 0.000 1.154 94 I CB 1.544 39.081 38.000 -0.770 0.000 1.315 94 I HN 0.456 nan 8.210 nan 0.000 0.448 95 c N 6.509 124.915 118.600 -0.322 0.000 2.441 95 c HA 0.792 5.359 4.570 -0.005 0.000 0.318 95 c C -0.698 173.384 174.090 -0.013 0.000 1.222 95 c CA -0.399 55.840 56.329 -0.150 0.000 1.474 95 c CB 1.352 43.822 42.510 -0.066 0.000 2.125 95 c HN 0.637 nan 8.230 nan 0.000 0.479 96 V N 6.051 125.926 119.914 -0.065 0.000 2.686 96 V HA 0.871 4.988 4.120 -0.005 0.000 0.306 96 V C -0.323 175.693 176.094 -0.130 0.000 1.065 96 V CA 0.119 62.271 62.300 -0.245 0.000 0.894 96 V CB 2.365 33.828 31.823 -0.600 0.000 1.004 96 V HN 1.118 nan 8.190 nan 0.000 0.424 97 S N 5.458 121.029 115.700 -0.215 0.000 2.568 97 S HA 0.844 5.311 4.470 -0.005 0.000 0.293 97 S C -1.465 172.899 174.600 -0.395 0.000 1.089 97 S CA -0.658 57.344 58.200 -0.330 0.000 0.945 97 S CB 1.960 65.042 63.200 -0.196 0.000 1.077 97 S HN 1.167 nan 8.310 nan 0.000 0.485 98 W N 1.503 122.249 121.300 -0.922 0.000 3.138 98 W HA 0.605 5.262 4.660 -0.005 0.000 0.331 98 W C -1.576 174.680 176.519 -0.439 0.000 1.166 98 W CA -0.410 56.552 57.345 -0.638 0.000 1.212 98 W CB 1.513 30.593 29.460 -0.633 0.000 1.399 98 W HN 0.923 nan 8.180 nan 0.000 0.514 99 E N 3.788 123.338 120.200 -1.082 0.000 2.216 99 E HA 0.234 4.581 4.350 -0.005 0.000 0.260 99 E C 0.234 176.028 176.600 -1.344 0.000 0.880 99 E CA -0.084 55.759 56.400 -0.928 0.000 0.765 99 E CB 2.268 31.664 29.700 -0.507 0.000 1.174 99 E HN 0.426 nan 8.360 nan 0.000 0.417 100 S N 2.840 117.746 115.700 -1.324 0.000 2.359 100 S HA -0.203 4.264 4.470 -0.005 0.000 0.224 100 S C 1.843 176.115 174.600 -0.547 0.000 1.035 100 S CA 2.374 59.930 58.200 -1.073 0.000 1.018 100 S CB -0.216 62.544 63.200 -0.733 0.000 0.876 100 S HN 0.654 nan 8.310 nan 0.000 0.448 101 S N 1.069 116.518 115.700 -0.419 0.000 2.383 101 S HA -0.110 4.357 4.470 -0.005 0.000 0.229 101 S C 2.005 176.486 174.600 -0.199 0.000 1.030 101 S CA 1.699 59.750 58.200 -0.248 0.000 1.002 101 S CB -0.809 62.278 63.200 -0.190 0.000 0.829 101 S HN 0.776 nan 8.310 nan 0.000 0.467 102 S N -0.378 115.174 115.700 -0.246 0.000 2.497 102 S HA 0.513 4.980 4.470 -0.005 0.000 0.218 102 S C 1.722 176.229 174.600 -0.155 0.000 1.023 102 S CA 0.559 58.656 58.200 -0.172 0.000 0.913 102 S CB -0.266 62.838 63.200 -0.160 0.000 0.800 102 S HN 1.493 nan 8.310 nan 0.000 0.505 103 G N 1.540 110.179 108.800 -0.269 0.000 2.184 103 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.264 103 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.264 103 G C 0.029 174.911 174.900 -0.029 0.000 0.975 103 G CA 0.174 45.214 45.100 -0.100 0.000 0.642 103 G HN 0.501 nan 8.290 nan 0.000 0.536 104 I N 1.838 122.309 120.570 -0.165 0.000 2.517 104 I HA 0.457 4.624 4.170 -0.005 0.000 0.285 104 I C 1.067 177.176 176.117 -0.013 0.000 1.106 104 I CA -0.085 61.177 61.300 -0.064 0.000 1.402 104 I CB 0.303 38.247 38.000 -0.094 0.000 1.399 104 I HN 0.401 nan 8.210 nan 0.000 0.535 105 A N 6.849 129.738 122.820 0.115 0.000 2.290 105 A HA 0.468 4.785 4.320 -0.005 0.000 0.310 105 A C 0.130 177.711 177.584 -0.005 0.000 1.202 105 A CA -0.521 51.571 52.037 0.092 0.000 0.837 105 A CB 0.528 19.601 19.000 0.123 0.000 1.139 105 A HN 0.750 nan 8.150 nan 0.000 0.509 106 E N 1.869 122.027 120.200 -0.071 0.000 2.186 106 E HA 0.424 4.772 4.350 -0.005 0.000 0.255 106 E C -1.715 174.869 176.600 -0.028 0.000 0.881 106 E CA -0.224 56.171 56.400 -0.008 0.000 0.752 106 E CB 0.851 30.622 29.700 0.117 0.000 1.176 106 E HN 0.562 nan 8.360 nan 0.000 0.421 107 F N 2.606 122.545 119.950 -0.020 0.000 2.404 107 F HA 0.388 4.911 4.527 -0.005 0.000 0.345 107 F C -0.551 175.149 175.800 -0.167 0.000 1.110 107 F CA -0.183 57.795 58.000 -0.036 0.000 1.130 107 F CB 0.754 39.703 39.000 -0.086 0.000 1.129 107 F HN 0.388 nan 8.300 nan 0.000 0.500 108 W N 5.844 127.172 121.300 0.047 0.000 2.619 108 W HA 0.562 5.220 4.660 -0.003 0.000 0.327 108 W C -1.295 175.145 176.519 -0.132 0.000 1.027 108 W CA -0.618 56.694 57.345 -0.055 0.000 1.233 108 W CB 1.167 30.583 29.460 -0.075 0.000 1.370 108 W HN 0.024 nan 8.180 nan 0.000 0.453 109 I N 4.983 125.543 120.570 -0.016 0.000 2.355 109 I HA 0.154 4.321 4.170 -0.005 0.000 0.288 109 I C 0.115 176.163 176.117 -0.115 0.000 0.999 109 I CA -1.124 60.101 61.300 -0.125 0.000 1.163 109 I CB 1.012 38.890 38.000 -0.204 0.000 1.316 109 I HN 0.542 nan 8.210 nan 0.000 0.454 110 N N 5.218 123.829 118.700 -0.148 0.000 2.714 110 N HA -0.210 4.527 4.740 -0.005 0.000 0.252 110 N C 1.124 176.070 175.510 -0.939 0.000 1.014 110 N CA 1.196 53.947 53.050 -0.499 0.000 0.735 110 N CB -1.068 37.327 38.487 -0.154 0.000 0.924 110 N HN 1.117 nan 8.380 nan 0.000 0.540 111 G N -2.204 106.218 108.800 -0.630 0.000 2.168 111 G HA2 -0.326 3.632 3.960 -0.005 0.000 0.263 111 G HA3 -0.326 3.632 3.960 -0.005 0.000 0.263 111 G C 0.113 175.088 174.900 0.124 0.000 0.977 111 G CA 0.856 45.790 45.100 -0.275 0.000 0.659 111 G HN 0.560 nan 8.290 nan 0.000 0.533 112 T N 2.884 117.472 114.554 0.056 0.000 2.797 112 T HA 0.599 4.946 4.350 -0.005 0.000 0.279 112 T C -2.541 172.009 174.700 -0.249 0.000 0.991 112 T CA -1.052 61.029 62.100 -0.031 0.000 0.979 112 T CB 2.905 71.722 68.868 -0.085 0.000 0.943 112 T HN 0.116 nan 8.240 nan 0.000 0.444 113 P HA 0.306 nan 4.420 nan 0.000 0.280 113 P C -0.335 176.618 177.300 -0.579 0.000 1.244 113 P CA -0.471 61.891 63.100 -1.229 0.000 0.784 113 P CB 0.770 31.519 31.700 -1.584 0.000 0.913 114 L N 2.395 123.350 121.223 -0.445 0.000 2.488 114 L HA 0.323 4.660 4.340 -0.005 0.000 0.249 114 L C 0.643 177.396 176.870 -0.195 0.000 1.151 114 L CA -1.330 53.377 54.840 -0.220 0.000 0.806 114 L CB 0.381 42.383 42.059 -0.096 0.000 1.261 114 L HN 0.098 nan 8.230 nan 0.000 0.484 115 V N 1.147 120.996 119.914 -0.108 0.000 2.529 115 V HA -0.012 4.105 4.120 -0.005 0.000 0.292 115 V C 0.532 176.600 176.094 -0.043 0.000 1.028 115 V CA -0.187 62.065 62.300 -0.079 0.000 1.074 115 V CB 0.179 31.973 31.823 -0.049 0.000 0.958 115 V HN 0.585 nan 8.190 nan 0.000 0.481 116 K N 4.651 125.018 120.400 -0.054 0.000 2.448 116 K HA 0.235 4.552 4.320 -0.005 0.000 0.278 116 K C -0.035 176.571 176.600 0.011 0.000 1.009 116 K CA -0.098 56.176 56.287 -0.021 0.000 0.995 116 K CB 0.429 32.908 32.500 -0.035 0.000 0.917 116 K HN 0.517 nan 8.250 nan 0.000 0.481 117 K N 0.502 120.929 120.400 0.043 0.000 2.349 117 K HA 0.604 4.921 4.320 -0.005 0.000 0.243 117 K C -0.281 176.360 176.600 0.068 0.000 1.058 117 K CA -0.987 55.332 56.287 0.053 0.000 0.871 117 K CB 2.090 34.634 32.500 0.075 0.000 1.337 117 K HN 0.769 nan 8.250 nan 0.000 0.469 118 G N 0.691 109.537 108.800 0.076 0.000 2.719 118 G HA2 0.688 4.645 3.960 -0.005 0.000 0.298 118 G HA3 0.688 4.645 3.960 -0.005 0.000 0.298 118 G C -1.305 173.675 174.900 0.132 0.000 1.411 118 G CA -0.713 44.451 45.100 0.107 0.000 0.991 118 G HN 0.519 nan 8.290 nan 0.000 0.509 119 L N -1.195 120.163 121.223 0.224 0.000 2.710 119 L HA 0.749 5.086 4.340 -0.005 0.000 0.260 119 L C 0.242 177.305 176.870 0.322 0.000 0.993 119 L CA -1.382 53.586 54.840 0.213 0.000 0.877 119 L CB 1.842 43.981 42.059 0.132 0.000 1.461 119 L HN 0.627 nan 8.230 nan 0.000 0.413 120 R N 0.721 121.353 120.500 0.219 0.000 3.322 120 R HA -0.200 4.137 4.340 -0.005 0.000 0.253 120 R C -0.067 176.459 176.300 0.376 0.000 0.987 120 R CA 1.080 57.294 56.100 0.189 0.000 0.666 120 R CB -1.249 29.011 30.300 -0.067 0.000 1.072 120 R HN 0.907 nan 8.270 nan 0.000 0.447 121 Q N 0.270 120.209 119.800 0.231 0.000 2.263 121 Q HA 0.164 4.501 4.340 -0.005 0.000 0.289 121 Q C 1.293 177.357 176.000 0.106 0.000 1.061 121 Q CA 1.425 57.300 55.803 0.119 0.000 0.927 121 Q CB 0.397 29.166 28.738 0.052 0.000 1.154 121 Q HN 0.494 nan 8.270 nan 0.000 0.378 122 G N 2.951 111.762 108.800 0.018 0.000 2.199 122 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.254 122 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.254 122 G C -0.399 174.515 174.900 0.023 0.000 0.982 122 G CA 0.240 45.331 45.100 -0.015 0.000 0.632 122 G HN 0.719 nan 8.290 nan 0.000 0.529 123 Y N 0.345 120.670 120.300 0.042 0.000 2.300 123 Y HA 0.615 5.162 4.550 -0.005 0.000 0.328 123 Y C -0.234 175.708 175.900 0.070 0.000 1.270 123 Y CA -0.898 57.287 58.100 0.141 0.000 1.352 123 Y CB 0.456 39.029 38.460 0.187 0.000 1.286 123 Y HN 0.022 nan 8.280 nan 0.000 0.536 124 F N 4.740 124.387 119.950 -0.507 0.000 2.449 124 F HA 0.352 4.877 4.527 -0.004 0.000 0.342 124 F C -0.311 175.141 175.800 -0.580 0.000 1.127 124 F CA -1.032 56.795 58.000 -0.289 0.000 0.975 124 F CB 1.389 40.275 39.000 -0.189 0.000 1.146 124 F HN 0.348 nan 8.300 nan 0.000 0.444 125 V N 4.593 124.552 119.914 0.074 0.000 2.585 125 V HA 0.178 4.296 4.120 -0.005 0.000 0.296 125 V C 0.410 176.593 176.094 0.148 0.000 1.035 125 V CA -0.280 62.092 62.300 0.119 0.000 1.084 125 V CB 0.493 32.367 31.823 0.085 0.000 0.953 125 V HN 0.652 nan 8.190 nan 0.000 0.483 126 E N 4.347 124.649 120.200 0.170 0.000 2.404 126 E HA 0.419 4.766 4.350 -0.005 0.000 0.261 126 E C 0.380 177.127 176.600 0.245 0.000 1.074 126 E CA 0.489 56.987 56.400 0.163 0.000 0.917 126 E CB 1.601 31.380 29.700 0.131 0.000 0.965 126 E HN 0.990 nan 8.360 nan 0.000 0.433 127 A N 1.816 124.730 122.820 0.156 0.000 2.257 127 A HA 0.245 4.562 4.320 -0.005 0.000 0.290 127 A C 0.007 177.643 177.584 0.086 0.000 1.201 127 A CA -0.259 51.867 52.037 0.148 0.000 0.863 127 A CB 0.241 19.302 19.000 0.102 0.000 1.256 127 A HN 0.636 nan 8.150 nan 0.000 0.506 128 Q N -1.509 118.330 119.800 0.064 0.000 2.460 128 Q HA -0.107 4.231 4.340 -0.005 0.000 0.311 128 Q C -2.382 173.667 176.000 0.082 0.000 1.396 128 Q CA 0.958 56.797 55.803 0.060 0.000 0.838 128 Q CB -1.555 27.210 28.738 0.045 0.000 1.140 128 Q HN 0.635 nan 8.270 nan 0.000 0.415 129 P HA 0.241 nan 4.420 nan 0.000 0.278 129 P C -0.727 176.459 177.300 -0.191 0.000 1.258 129 P CA -0.343 62.592 63.100 -0.275 0.000 0.811 129 P CB 0.986 32.021 31.700 -1.107 0.000 1.063 130 K N 1.289 121.534 120.400 -0.258 0.000 2.235 130 K HA 0.537 4.854 4.320 -0.005 0.000 0.266 130 K C -0.464 175.953 176.600 -0.306 0.000 0.980 130 K CA -0.441 55.640 56.287 -0.343 0.000 0.849 130 K CB 0.686 32.861 32.500 -0.543 0.000 1.098 130 K HN 0.408 nan 8.250 nan 0.000 0.445 131 I N 4.464 124.877 120.570 -0.262 0.000 2.362 131 I HA 0.304 4.471 4.170 -0.005 0.000 0.289 131 I C -0.536 175.438 176.117 -0.238 0.000 0.994 131 I CA -1.190 59.926 61.300 -0.305 0.000 1.158 131 I CB 1.560 39.397 38.000 -0.273 0.000 1.315 131 I HN 0.266 nan 8.210 nan 0.000 0.451 132 V N 5.066 124.814 119.914 -0.277 0.000 2.735 132 V HA 0.650 4.767 4.120 -0.005 0.000 0.310 132 V C -1.126 174.812 176.094 -0.260 0.000 1.061 132 V CA -0.738 61.454 62.300 -0.180 0.000 0.913 132 V CB 2.072 33.838 31.823 -0.095 0.000 1.005 132 V HN 0.466 nan 8.190 nan 0.000 0.428 133 L N 4.363 125.476 121.223 -0.183 0.000 2.334 133 L HA 0.979 5.316 4.340 -0.005 0.000 0.276 133 L C 1.073 177.717 176.870 -0.377 0.000 1.014 133 L CA 1.244 55.937 54.840 -0.245 0.000 0.815 133 L CB 1.317 43.343 42.059 -0.054 0.000 1.268 133 L HN 1.242 nan 8.230 nan 0.000 0.428 134 G N 1.298 109.686 108.800 -0.685 0.000 2.254 134 G HA2 -0.150 3.808 3.960 -0.005 0.000 0.225 134 G HA3 -0.150 3.808 3.960 -0.005 0.000 0.225 134 G C 0.213 174.875 174.900 -0.397 0.000 1.003 134 G CA -0.259 44.334 45.100 -0.845 0.000 0.622 134 G HN 0.467 nan 8.290 nan 0.000 0.507 135 Q N -0.194 119.366 119.800 -0.399 0.000 2.456 135 Q HA 0.552 4.889 4.340 -0.005 0.000 0.284 135 Q C -1.340 174.536 176.000 -0.208 0.000 1.061 135 Q CA -0.779 54.775 55.803 -0.414 0.000 0.799 135 Q CB 1.895 29.956 28.738 -1.127 0.000 1.445 135 Q HN 0.277 nan 8.270 nan 0.000 0.411 136 E N 1.772 121.962 120.200 -0.017 0.000 2.146 136 E HA 0.192 4.539 4.350 -0.005 0.000 0.282 136 E C -0.950 175.765 176.600 0.193 0.000 0.989 136 E CA -0.295 56.154 56.400 0.081 0.000 0.799 136 E CB 0.991 30.762 29.700 0.119 0.000 1.088 136 E HN 0.416 nan 8.360 nan 0.000 0.397 137 Q N 2.640 122.532 119.800 0.154 0.000 2.314 137 Q HA 0.108 4.446 4.340 -0.005 0.000 0.258 137 Q C -0.196 175.821 176.000 0.029 0.000 0.954 137 Q CA -0.052 55.834 55.803 0.138 0.000 0.890 137 Q CB 0.967 29.750 28.738 0.075 0.000 1.210 137 Q HN 0.384 nan 8.270 nan 0.000 0.410 138 D N -0.128 120.261 120.400 -0.018 0.000 2.479 138 D HA 0.052 4.690 4.640 -0.005 0.000 0.216 138 D C 0.162 176.439 176.300 -0.039 0.000 1.110 138 D CA 0.422 54.400 54.000 -0.037 0.000 0.841 138 D CB 0.722 41.497 40.800 -0.041 0.000 1.040 138 D HN 0.484 nan 8.370 nan 0.000 0.505 139 S N -1.027 114.636 115.700 -0.061 0.000 2.841 139 S HA 0.327 4.794 4.470 -0.005 0.000 0.318 139 S C -0.583 174.035 174.600 0.030 0.000 1.127 139 S CA -0.760 57.424 58.200 -0.027 0.000 0.883 139 S CB 1.147 64.305 63.200 -0.071 0.000 1.271 139 S HN -0.024 nan 8.310 nan 0.000 0.567 140 Y N 1.586 121.835 120.300 -0.084 0.000 2.573 140 Y HA 0.455 5.002 4.550 -0.005 0.000 0.346 140 Y C 1.332 177.177 175.900 -0.091 0.000 1.198 140 Y CA 0.265 58.320 58.100 -0.075 0.000 1.627 140 Y CB -0.686 37.739 38.460 -0.058 0.000 1.457 140 Y HN 1.230 nan 8.280 nan 0.000 0.483 141 G N 2.321 110.964 108.800 -0.261 0.000 2.176 141 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.232 141 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.232 141 G C 0.330 175.044 174.900 -0.310 0.000 0.986 141 G CA -0.093 44.841 45.100 -0.276 0.000 0.643 141 G HN 1.274 nan 8.290 nan 0.000 0.522 142 G N -1.489 107.043 108.800 -0.448 0.000 2.793 142 G HA2 0.600 4.557 3.960 -0.005 0.000 0.248 142 G HA3 0.600 4.557 3.960 -0.005 0.000 0.248 142 G C -0.131 174.278 174.900 -0.819 0.000 1.198 142 G CA 0.446 44.958 45.100 -0.980 0.000 0.865 142 G HN 0.903 nan 8.290 nan 0.000 0.534 143 K N 0.081 120.081 120.400 -0.666 0.000 3.451 143 K HA -0.137 4.180 4.320 -0.005 0.000 0.273 143 K C -0.492 175.974 176.600 -0.222 0.000 0.944 143 K CA 0.528 56.608 56.287 -0.346 0.000 0.734 143 K CB -1.488 30.904 32.500 -0.181 0.000 1.437 143 K HN 0.258 nan 8.250 nan 0.000 0.454 144 F N 0.554 120.458 119.950 -0.076 0.000 2.440 144 F HA 0.253 4.777 4.527 -0.005 0.000 0.323 144 F C 1.285 177.067 175.800 -0.031 0.000 1.192 144 F CA -0.759 57.200 58.000 -0.067 0.000 1.252 144 F CB 0.405 39.350 39.000 -0.091 0.000 1.214 144 F HN 0.056 nan 8.300 nan 0.000 0.578 145 D N 0.457 120.981 120.400 0.206 0.000 2.542 145 D HA 0.191 4.828 4.640 -0.005 0.000 0.252 145 D C 0.945 177.306 176.300 0.102 0.000 1.222 145 D CA -0.479 53.592 54.000 0.118 0.000 0.895 145 D CB 1.087 41.942 40.800 0.093 0.000 1.207 145 D HN 0.534 nan 8.370 nan 0.000 0.558 146 R N 1.877 122.427 120.500 0.084 0.000 2.119 146 R HA -0.184 4.153 4.340 -0.005 0.000 0.246 146 R C 1.572 177.905 176.300 0.055 0.000 1.146 146 R CA 2.176 58.313 56.100 0.062 0.000 0.962 146 R CB -0.003 30.329 30.300 0.054 0.000 0.863 146 R HN 0.434 nan 8.270 nan 0.000 0.442 147 S N -0.727 115.011 115.700 0.063 0.000 2.603 147 S HA -0.071 4.396 4.470 -0.005 0.000 0.229 147 S C 1.220 175.879 174.600 0.099 0.000 0.972 147 S CA 0.631 58.872 58.200 0.067 0.000 0.935 147 S CB 0.234 63.472 63.200 0.063 0.000 0.769 147 S HN 0.491 nan 8.310 nan 0.000 0.536 148 Q N 1.357 121.227 119.800 0.117 0.000 2.189 148 Q HA 0.220 4.557 4.340 -0.005 0.000 0.223 148 Q C 0.086 176.171 176.000 0.142 0.000 0.828 148 Q CA -0.070 55.837 55.803 0.174 0.000 0.967 148 Q CB 0.995 29.873 28.738 0.234 0.000 1.139 148 Q HN 0.685 nan 8.270 nan 0.000 0.497 149 S N 0.204 115.947 115.700 0.071 0.000 2.572 149 S HA 0.171 4.638 4.470 -0.005 0.000 0.279 149 S C -0.332 174.268 174.600 0.000 0.000 1.341 149 S CA -0.624 57.580 58.200 0.006 0.000 1.043 149 S CB 0.487 63.671 63.200 -0.027 0.000 0.887 149 S HN 0.235 nan 8.310 nan 0.000 0.516 150 F N 3.350 123.161 119.950 -0.232 0.000 2.411 150 F HA 0.558 5.082 4.527 -0.005 0.000 0.355 150 F C -0.692 174.916 175.800 -0.321 0.000 1.117 150 F CA -0.802 56.989 58.000 -0.348 0.000 1.139 150 F CB 0.684 39.435 39.000 -0.414 0.000 1.120 150 F HN 0.452 nan 8.300 nan 0.000 0.493 151 V N 6.848 126.156 119.914 -1.010 0.000 2.384 151 V HA 0.896 5.013 4.120 -0.005 0.000 0.287 151 V C 0.261 175.698 176.094 -1.095 0.000 1.020 151 V CA 0.188 62.048 62.300 -0.734 0.000 0.850 151 V CB 0.442 32.018 31.823 -0.412 0.000 0.987 151 V HN 1.204 nan 8.190 nan 0.000 0.436 152 G N 4.895 113.291 108.800 -0.674 0.000 2.288 152 G HA2 0.113 4.070 3.960 -0.005 0.000 0.227 152 G HA3 0.113 4.070 3.960 -0.005 0.000 0.227 152 G C -1.296 173.699 174.900 0.158 0.000 1.339 152 G CA -0.699 44.134 45.100 -0.445 0.000 1.057 152 G HN 0.577 nan 8.290 nan 0.000 0.470 153 E N -0.438 119.986 120.200 0.373 0.000 2.248 153 E HA 0.682 5.029 4.350 -0.005 0.000 0.267 153 E C -1.038 176.006 176.600 0.741 0.000 0.877 153 E CA -0.604 56.152 56.400 0.595 0.000 0.759 153 E CB 2.745 32.782 29.700 0.562 0.000 1.182 153 E HN 0.446 nan 8.360 nan 0.000 0.418 154 I N 1.689 122.659 120.570 0.667 0.000 2.533 154 I HA 0.597 4.764 4.170 -0.005 0.000 0.290 154 I C 0.069 176.326 176.117 0.233 0.000 1.056 154 I CA -0.498 61.064 61.300 0.436 0.000 1.057 154 I CB 2.143 40.277 38.000 0.223 0.000 1.240 154 I HN 0.646 nan 8.210 nan 0.000 0.423 155 G N 2.217 110.986 108.800 -0.052 0.000 2.788 155 G HA2 0.409 4.366 3.960 -0.005 0.000 0.293 155 G HA3 0.409 4.366 3.960 -0.005 0.000 0.293 155 G C -1.101 173.156 174.900 -1.072 0.000 1.392 155 G CA -0.475 44.174 45.100 -0.752 0.000 0.810 155 G HN 0.528 nan 8.290 nan 0.000 0.508 156 D N -0.687 118.670 120.400 -1.739 0.000 2.686 156 D HA -0.141 4.496 4.640 -0.005 0.000 0.235 156 D C 0.182 176.168 176.300 -0.524 0.000 1.160 156 D CA 0.551 54.028 54.000 -0.871 0.000 0.645 156 D CB -0.518 40.210 40.800 -0.121 0.000 1.039 156 D HN 0.271 nan 8.370 nan 0.000 0.423 157 L N 0.884 121.568 121.223 -0.898 0.000 2.281 157 L HA 0.391 4.729 4.340 -0.005 0.000 0.285 157 L C -0.756 175.899 176.870 -0.359 0.000 1.074 157 L CA -0.209 54.484 54.840 -0.246 0.000 0.817 157 L CB 0.054 42.082 42.059 -0.051 0.000 1.168 157 L HN 0.020 nan 8.230 nan 0.000 0.434 158 Y N 5.070 125.390 120.300 0.034 0.000 2.492 158 Y HA 0.558 5.105 4.550 -0.005 0.000 0.346 158 Y C -0.021 175.676 175.900 -0.338 0.000 0.997 158 Y CA -0.654 57.288 58.100 -0.263 0.000 1.025 158 Y CB 2.187 40.299 38.460 -0.579 0.000 1.263 158 Y HN 0.555 nan 8.280 nan 0.000 0.454 159 M N 3.665 123.102 119.600 -0.271 0.000 2.263 159 M HA 0.413 4.890 4.480 -0.005 0.000 0.295 159 M C -1.958 174.265 176.300 -0.128 0.000 1.028 159 M CA -0.345 54.914 55.300 -0.068 0.000 0.921 159 M CB 1.724 34.362 32.600 0.064 0.000 1.601 159 M HN 0.683 nan 8.290 nan 0.000 0.440 160 W N 2.660 124.074 121.300 0.189 0.000 2.578 160 W HA 0.282 4.940 4.660 -0.004 0.000 0.346 160 W C 0.312 176.941 176.519 0.183 0.000 1.075 160 W CA -0.423 57.015 57.345 0.155 0.000 1.233 160 W CB 1.264 30.785 29.460 0.102 0.000 1.358 160 W HN 0.639 nan 8.180 nan 0.000 0.574 161 D N -0.084 120.540 120.400 0.373 0.000 2.434 161 D HA 0.020 4.657 4.640 -0.005 0.000 0.232 161 D C 0.141 176.580 176.300 0.231 0.000 1.166 161 D CA 0.069 54.247 54.000 0.296 0.000 0.830 161 D CB -0.078 40.858 40.800 0.227 0.000 0.960 161 D HN 0.160 nan 8.370 nan 0.000 0.497 162 S N -1.663 114.171 115.700 0.222 0.000 2.651 162 S HA 0.544 5.011 4.470 -0.005 0.000 0.279 162 S C -0.685 173.919 174.600 0.007 0.000 1.148 162 S CA -0.915 57.336 58.200 0.085 0.000 0.837 162 S CB 1.742 64.972 63.200 0.051 0.000 1.138 162 S HN -0.091 nan 8.310 nan 0.000 0.478 163 V N 2.297 122.163 119.914 -0.081 0.000 2.408 163 V HA 0.315 4.432 4.120 -0.005 0.000 0.267 163 V C -0.450 175.528 176.094 -0.193 0.000 1.047 163 V CA -0.504 61.709 62.300 -0.145 0.000 0.937 163 V CB 0.370 32.099 31.823 -0.157 0.000 0.999 163 V HN 0.722 nan 8.190 nan 0.000 0.472 164 L N 9.888 130.942 121.223 -0.280 0.000 2.360 164 L HA 0.381 4.718 4.340 -0.005 0.000 0.276 164 L C -1.621 175.047 176.870 -0.336 0.000 1.121 164 L CA -1.177 53.425 54.840 -0.397 0.000 0.845 164 L CB 0.614 42.304 42.059 -0.615 0.000 1.143 164 L HN 0.460 nan 8.230 nan 0.000 0.452 165 P HA 0.183 nan 4.420 nan 0.000 0.272 165 P C -2.308 174.781 177.300 -0.352 0.000 1.230 165 P CA -1.466 61.490 63.100 -0.239 0.000 0.788 165 P CB 0.224 31.819 31.700 -0.175 0.000 0.949 166 P HA -0.228 nan 4.420 nan 0.000 0.216 166 P C 1.606 178.670 177.300 -0.394 0.000 1.154 166 P CA 1.780 64.585 63.100 -0.492 0.000 0.865 166 P CB -0.183 31.450 31.700 -0.112 0.000 0.789 167 E N -0.588 119.470 120.200 -0.237 0.000 2.110 167 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 167 E C 1.330 177.797 176.600 -0.222 0.000 0.988 167 E CA 1.395 57.685 56.400 -0.182 0.000 0.804 167 E CB -1.272 28.353 29.700 -0.125 0.000 0.745 167 E HN 0.249 nan 8.360 nan 0.000 0.458 168 N N 1.044 119.571 118.700 -0.288 0.000 2.270 168 N HA -0.007 4.730 4.740 -0.005 0.000 0.181 168 N C 2.006 177.284 175.510 -0.386 0.000 1.016 168 N CA 0.825 53.677 53.050 -0.331 0.000 0.870 168 N CB -0.121 38.125 38.487 -0.402 0.000 0.979 168 N HN 0.248 nan 8.380 nan 0.000 0.431 169 I N 0.770 121.052 120.570 -0.479 0.000 2.202 169 I HA -0.171 3.997 4.170 -0.005 0.000 0.242 169 I C 2.098 178.061 176.117 -0.257 0.000 1.091 169 I CA 0.817 61.828 61.300 -0.480 0.000 1.368 169 I CB -0.796 36.637 38.000 -0.944 0.000 1.058 169 I HN 0.102 nan 8.210 nan 0.000 0.410 170 L N 0.313 121.390 121.223 -0.243 0.000 2.046 170 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 170 L C 2.751 179.593 176.870 -0.046 0.000 1.077 170 L CA 1.139 55.939 54.840 -0.067 0.000 0.747 170 L CB -0.420 41.607 42.059 -0.055 0.000 0.896 170 L HN 0.184 nan 8.230 nan 0.000 0.432 171 S N -0.216 115.418 115.700 -0.110 0.000 2.359 171 S HA -0.213 4.255 4.470 -0.005 0.000 0.224 171 S C 2.174 176.707 174.600 -0.111 0.000 1.035 171 S CA 1.290 59.426 58.200 -0.106 0.000 1.018 171 S CB -0.327 62.803 63.200 -0.116 0.000 0.876 171 S HN 0.524 nan 8.310 nan 0.000 0.448 172 A N 0.624 123.383 122.820 -0.102 0.000 1.902 172 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 172 A C 1.978 179.443 177.584 -0.198 0.000 1.181 172 A CA 1.773 53.780 52.037 -0.050 0.000 0.623 172 A CB -1.036 18.028 19.000 0.108 0.000 0.818 172 A HN 0.588 nan 8.150 nan 0.000 0.443 173 Y N 0.725 120.750 120.300 -0.458 0.000 2.165 173 Y HA -0.217 4.331 4.550 -0.004 0.000 0.286 173 Y C 2.198 177.873 175.900 -0.376 0.000 1.155 173 Y CA 2.233 59.891 58.100 -0.736 0.000 1.164 173 Y CB -0.513 37.723 38.460 -0.374 0.000 0.978 173 Y HN 0.461 nan 8.280 nan 0.000 0.513 174 Q N -0.526 119.057 119.800 -0.361 0.000 2.482 174 Q HA 0.142 4.479 4.340 -0.005 0.000 0.209 174 Q C 1.334 177.180 176.000 -0.256 0.000 0.961 174 Q CA 0.626 56.218 55.803 -0.353 0.000 0.945 174 Q CB 0.012 28.636 28.738 -0.191 0.000 1.012 174 Q HN 0.714 nan 8.270 nan 0.000 0.515 175 G N 1.148 109.816 108.800 -0.219 0.000 2.141 175 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.231 175 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.231 175 G C 0.365 175.214 174.900 -0.085 0.000 0.984 175 G CA 0.425 45.444 45.100 -0.134 0.000 0.660 175 G HN 0.373 nan 8.290 nan 0.000 0.525 176 T N -0.602 113.895 114.554 -0.096 0.000 3.514 176 T HA 0.626 4.973 4.350 -0.005 0.000 0.259 176 T C -1.948 172.701 174.700 -0.087 0.000 1.466 176 T CA -1.050 61.005 62.100 -0.074 0.000 1.562 176 T CB 2.351 71.181 68.868 -0.063 0.000 0.924 176 T HN 0.275 nan 8.240 nan 0.000 0.678 177 P HA 0.336 nan 4.420 nan 0.000 0.274 177 P C 0.126 177.403 177.300 -0.038 0.000 1.237 177 P CA -0.672 62.359 63.100 -0.115 0.000 0.793 177 P CB 1.171 32.654 31.700 -0.362 0.000 0.977 178 L N 2.888 124.161 121.223 0.083 0.000 2.464 178 L HA 0.225 4.563 4.340 -0.005 0.000 0.264 178 L C -1.578 175.461 176.870 0.282 0.000 1.199 178 L CA -1.524 53.409 54.840 0.155 0.000 0.818 178 L CB -0.406 41.725 42.059 0.120 0.000 1.102 178 L HN 0.345 nan 8.230 nan 0.000 0.473 179 P HA 0.081 nan 4.420 nan 0.000 0.266 179 P C -1.335 176.077 177.300 0.187 0.000 1.195 179 P CA -0.191 62.998 63.100 0.149 0.000 0.768 179 P CB 0.723 32.488 31.700 0.108 0.000 0.838 180 A N 3.018 125.794 122.820 -0.073 0.000 2.355 180 A HA 0.440 4.758 4.320 -0.005 0.000 0.317 180 A C 0.795 178.280 177.584 -0.165 0.000 1.094 180 A CA -0.636 51.117 52.037 -0.474 0.000 0.764 180 A CB 0.698 19.037 19.000 -1.101 0.000 1.230 180 A HN 0.587 nan 8.150 nan 0.000 0.448 181 N N 1.678 120.335 118.700 -0.073 0.000 2.236 181 N HA 0.089 4.826 4.740 -0.005 0.000 0.196 181 N C 0.530 176.064 175.510 0.039 0.000 1.114 181 N CA 0.554 53.618 53.050 0.024 0.000 0.859 181 N CB -0.090 38.449 38.487 0.086 0.000 0.982 181 N HN 0.566 nan 8.380 nan 0.000 0.493 182 I N -1.062 119.524 120.570 0.027 0.000 3.194 182 I HA 0.196 4.363 4.170 -0.005 0.000 0.271 182 I C -0.444 175.713 176.117 0.066 0.000 1.150 182 I CA 0.258 61.605 61.300 0.078 0.000 1.440 182 I CB 0.343 38.423 38.000 0.134 0.000 1.276 182 I HN -0.040 nan 8.210 nan 0.000 0.457 183 L N 0.805 122.042 121.223 0.023 0.000 2.436 183 L HA 0.494 4.831 4.340 -0.005 0.000 0.268 183 L C -1.304 175.548 176.870 -0.031 0.000 0.974 183 L CA -0.275 54.591 54.840 0.043 0.000 0.826 183 L CB 1.691 43.826 42.059 0.125 0.000 1.291 183 L HN -0.041 nan 8.230 nan 0.000 0.406 184 D N 1.976 122.369 120.400 -0.012 0.000 2.686 184 D HA 0.066 4.703 4.640 -0.005 0.000 0.249 184 D C 0.326 176.587 176.300 -0.064 0.000 1.260 184 D CA -0.373 53.620 54.000 -0.012 0.000 0.910 184 D CB 1.416 42.243 40.800 0.045 0.000 1.323 184 D HN 0.626 nan 8.370 nan 0.000 0.561 185 W N 3.288 124.221 121.300 -0.610 0.000 2.350 185 W HA -0.154 4.504 4.660 -0.004 0.000 0.289 185 W C 1.028 177.443 176.519 -0.173 0.000 1.215 185 W CA 0.870 57.932 57.345 -0.471 0.000 1.236 185 W CB 0.492 29.497 29.460 -0.760 0.000 1.130 185 W HN 0.577 nan 8.180 nan 0.000 0.541 186 Q N -0.687 119.153 119.800 0.065 0.000 2.444 186 Q HA 0.111 4.448 4.340 -0.005 0.000 0.206 186 Q C 0.464 176.462 176.000 -0.004 0.000 0.948 186 Q CA 0.514 56.348 55.803 0.052 0.000 0.946 186 Q CB 0.367 29.203 28.738 0.162 0.000 1.027 186 Q HN 0.095 nan 8.270 nan 0.000 0.513 187 A N 0.886 123.678 122.820 -0.046 0.000 3.474 187 A HA 0.338 4.655 4.320 -0.005 0.000 0.251 187 A C -1.286 176.268 177.584 -0.049 0.000 1.062 187 A CA -0.512 51.464 52.037 -0.102 0.000 0.945 187 A CB 0.185 18.978 19.000 -0.345 0.000 1.296 187 A HN 0.181 nan 8.150 nan 0.000 0.592 188 L N 0.975 122.203 121.223 0.008 0.000 2.289 188 L HA 0.538 4.876 4.340 -0.005 0.000 0.285 188 L C -0.742 176.235 176.870 0.178 0.000 1.049 188 L CA -0.171 54.710 54.840 0.069 0.000 0.804 188 L CB 1.101 43.142 42.059 -0.030 0.000 1.195 188 L HN 0.442 nan 8.230 nan 0.000 0.428 189 N N 4.778 123.571 118.700 0.154 0.000 2.437 189 N HA 0.365 5.102 4.740 -0.005 0.000 0.259 189 N C -1.423 174.173 175.510 0.143 0.000 0.983 189 N CA -0.121 52.981 53.050 0.088 0.000 0.937 189 N CB 1.253 39.773 38.487 0.054 0.000 1.122 189 N HN 0.559 nan 8.380 nan 0.000 0.499 190 Y N -1.004 119.309 120.300 0.022 0.000 2.615 190 Y HA 0.631 5.178 4.550 -0.005 0.000 0.341 190 Y C -0.989 174.895 175.900 -0.026 0.000 1.089 190 Y CA -1.160 56.948 58.100 0.014 0.000 1.049 190 Y CB 1.458 39.970 38.460 0.087 0.000 1.296 190 Y HN 0.165 nan 8.280 nan 0.000 0.470 191 E N 2.278 122.529 120.200 0.084 0.000 2.241 191 E HA 0.443 4.790 4.350 -0.005 0.000 0.263 191 E C -1.428 175.166 176.600 -0.010 0.000 0.882 191 E CA -0.642 55.746 56.400 -0.020 0.000 0.769 191 E CB 2.657 32.323 29.700 -0.055 0.000 1.185 191 E HN 0.605 nan 8.360 nan 0.000 0.415 192 I N 3.433 124.007 120.570 0.008 0.000 2.371 192 I HA 0.223 4.390 4.170 -0.005 0.000 0.290 192 I C -0.020 176.005 176.117 -0.153 0.000 1.028 192 I CA -0.337 60.907 61.300 -0.094 0.000 1.345 192 I CB 0.390 38.383 38.000 -0.012 0.000 1.407 192 I HN 0.208 nan 8.210 nan 0.000 0.501 193 R N 5.040 125.367 120.500 -0.288 0.000 2.439 193 R HA 0.596 4.933 4.340 -0.005 0.000 0.310 193 R C 0.217 176.434 176.300 -0.139 0.000 0.955 193 R CA -0.269 55.668 56.100 -0.270 0.000 0.853 193 R CB 1.387 31.367 30.300 -0.534 0.000 1.171 193 R HN 0.917 nan 8.270 nan 0.000 0.449 194 G N 2.355 111.146 108.800 -0.015 0.000 2.512 194 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.254 194 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.254 194 G C -1.090 173.884 174.900 0.125 0.000 1.199 194 G CA -0.151 44.992 45.100 0.070 0.000 0.941 194 G HN 0.518 nan 8.290 nan 0.000 0.569 195 Y N 1.712 122.010 120.300 -0.004 0.000 2.691 195 Y HA 0.565 5.112 4.550 -0.005 0.000 0.338 195 Y C 0.268 176.137 175.900 -0.050 0.000 1.148 195 Y CA -1.014 57.077 58.100 -0.014 0.000 1.430 195 Y CB -0.044 38.421 38.460 0.009 0.000 1.303 195 Y HN 0.585 nan 8.280 nan 0.000 0.499 196 V N 6.873 126.719 119.914 -0.113 0.000 2.577 196 V HA 0.445 4.562 4.120 -0.005 0.000 0.303 196 V C -0.533 175.437 176.094 -0.207 0.000 1.042 196 V CA -0.966 61.120 62.300 -0.356 0.000 0.872 196 V CB 2.081 33.607 31.823 -0.495 0.000 0.998 196 V HN 0.295 nan 8.190 nan 0.000 0.423 197 I N 4.945 125.377 120.570 -0.230 0.000 2.474 197 I HA 0.511 4.678 4.170 -0.005 0.000 0.294 197 I C -0.173 175.933 176.117 -0.018 0.000 1.005 197 I CA -0.664 60.589 61.300 -0.078 0.000 1.113 197 I CB 2.116 40.071 38.000 -0.075 0.000 1.289 197 I HN 0.493 nan 8.210 nan 0.000 0.436 198 I N 6.315 126.900 120.570 0.025 0.000 2.342 198 I HA 0.249 4.416 4.170 -0.005 0.000 0.291 198 I C 0.301 176.417 176.117 -0.001 0.000 1.010 198 I CA -0.216 61.083 61.300 -0.003 0.000 1.308 198 I CB 0.474 38.446 38.000 -0.048 0.000 1.400 198 I HN 0.323 nan 8.210 nan 0.000 0.488 199 K N 6.680 127.086 120.400 0.011 0.000 2.443 199 K HA 0.543 4.860 4.320 -0.005 0.000 0.251 199 K C -2.638 173.977 176.600 0.024 0.000 0.972 199 K CA -2.141 54.163 56.287 0.029 0.000 0.833 199 K CB 1.885 34.421 32.500 0.061 0.000 1.317 199 K HN 0.066 nan 8.250 nan 0.000 0.441 200 P HA -0.026 nan 4.420 nan 0.000 0.266 200 P C -0.396 176.894 177.300 -0.017 0.000 1.193 200 P CA -0.428 62.670 63.100 -0.003 0.000 0.770 200 P CB 0.326 32.026 31.700 -0.000 0.000 0.836 201 L N 5.237 126.403 121.223 -0.095 0.000 2.325 201 L HA 0.136 4.473 4.340 -0.005 0.000 0.284 201 L C 0.678 177.388 176.870 -0.267 0.000 1.089 201 L CA 0.276 54.946 54.840 -0.283 0.000 0.836 201 L CB 0.031 41.846 42.059 -0.408 0.000 1.184 201 L HN 0.256 nan 8.230 nan 0.000 0.444 202 V N 3.085 122.880 119.914 -0.198 0.000 3.528 202 V HA 0.170 4.288 4.120 -0.005 0.000 0.294 202 V C 0.675 176.789 176.094 0.034 0.000 1.404 202 V CA 0.101 62.381 62.300 -0.034 0.000 1.065 202 V CB -0.316 31.562 31.823 0.090 0.000 0.904 202 V HN 0.902 nan 8.190 nan 0.000 0.435 203 W N -0.351 120.961 121.300 0.020 0.000 3.102 203 W HA 0.713 5.370 4.660 -0.005 0.000 0.401 203 W C -0.375 176.093 176.519 -0.085 0.000 1.070 203 W CA -0.533 56.782 57.345 -0.051 0.000 1.921 203 W CB -0.524 28.861 29.460 -0.125 0.000 1.118 203 W HN 0.068 nan 8.180 nan 0.000 0.647 204 V N 0.000 119.831 119.914 -0.139 0.000 2.409 204 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 204 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 204 V CB 0.000 31.673 31.823 -0.250 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556