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 2gk3_1_E DATA FIRST_RESID 6 DATA SEQUENCE KKLKVLFIGE SWHIHXIHSK GYDSFTSSKY EEGATWLLEC LRKGGVDIDY DATA SEQUENCE XPAHTVQIAF PESIDELNRY DVIVISDIGS NTFLLQNETF YQLKIKPNAL DATA SEQUENCE ESIKEYVKNG GGLLXIGGYL SFXGIEAKAN YKNTVLAEVL PVIXLDGDDR DATA SEQUENCE VEKPEGICAE AVSPEHPVVN GFSDYPVFLG YNQAVARDDA DVVLTINNDP DATA SEQUENCE LLVFGEYQQG KTACFXSDCS PHWGTQQFXS WPFYTDLWVN TLQFIARK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.626 176.600 0.043 0.000 0.988 6 K CA 0.000 56.309 56.287 0.036 0.000 0.838 6 K CB 0.000 32.515 32.500 0.025 0.000 1.064 7 K N 2.424 122.848 120.400 0.039 0.000 2.300 7 K HA 0.394 4.714 4.320 -0.000 0.000 0.264 7 K C -0.937 175.696 176.600 0.056 0.000 1.083 7 K CA -0.240 56.072 56.287 0.043 0.000 0.958 7 K CB 0.928 33.446 32.500 0.031 0.000 1.318 7 K HN 0.086 nan 8.250 nan 0.000 0.448 8 L N 2.943 124.210 121.223 0.073 0.000 2.276 8 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 8 L C 0.215 177.155 176.870 0.116 0.000 1.061 8 L CA -0.556 54.344 54.840 0.101 0.000 0.807 8 L CB 0.794 42.925 42.059 0.121 0.000 1.177 8 L HN 0.399 nan 8.230 nan 0.000 0.429 9 K N 3.348 123.831 120.400 0.137 0.000 2.281 9 K HA 0.537 4.857 4.320 -0.000 0.000 0.272 9 K C -1.313 175.480 176.600 0.322 0.000 1.048 9 K CA -0.445 55.952 56.287 0.183 0.000 0.898 9 K CB 1.324 33.879 32.500 0.091 0.000 1.128 9 K HN 0.374 nan 8.250 nan 0.000 0.460 10 V N 5.664 125.772 119.914 0.323 0.000 2.540 10 V HA 0.313 4.433 4.120 -0.000 0.000 0.302 10 V C -0.250 175.954 176.094 0.183 0.000 1.035 10 V CA -1.013 61.455 62.300 0.280 0.000 0.873 10 V CB 1.777 33.729 31.823 0.214 0.000 0.992 10 V HN 0.718 nan 8.190 nan 0.000 0.428 11 L N 5.077 126.207 121.223 -0.154 0.000 2.260 11 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 11 L C -1.122 175.703 176.870 -0.076 0.000 1.057 11 L CA -0.293 54.292 54.840 -0.424 0.000 0.811 11 L CB 0.722 42.095 42.059 -1.144 0.000 1.184 11 L HN 0.700 nan 8.230 nan 0.000 0.429 12 F N 6.515 126.443 119.950 -0.036 0.000 2.361 12 F HA 0.490 5.017 4.527 -0.000 0.000 0.364 12 F C -0.227 175.637 175.800 0.106 0.000 1.117 12 F CA -0.608 57.429 58.000 0.061 0.000 1.071 12 F CB 0.826 39.890 39.000 0.107 0.000 1.188 12 F HN 0.264 nan 8.300 nan 0.000 0.464 13 I N 6.549 127.070 120.570 -0.083 0.000 2.354 13 I HA 0.717 4.887 4.170 -0.000 0.000 0.292 13 I C 0.489 176.622 176.117 0.027 0.000 0.989 13 I CA -0.258 61.055 61.300 0.022 0.000 1.188 13 I CB 1.045 39.106 38.000 0.102 0.000 1.342 13 I HN 0.855 nan 8.210 nan 0.000 0.457 14 G N 3.960 112.829 108.800 0.114 0.000 2.358 14 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.198 14 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.198 14 G C -0.197 174.897 174.900 0.323 0.000 1.220 14 G CA -0.598 44.586 45.100 0.141 0.000 1.187 14 G HN 0.551 nan 8.290 nan 0.000 0.544 15 E N -0.844 119.561 120.200 0.341 0.000 2.440 15 E HA -0.180 4.170 4.350 -0.000 0.000 0.246 15 E C 0.399 177.104 176.600 0.175 0.000 1.165 15 E CA 1.827 58.452 56.400 0.376 0.000 0.726 15 E CB -2.032 27.933 29.700 0.441 0.000 1.271 15 E HN 1.852 nan 8.360 nan 0.000 0.397 16 S N -1.314 114.470 115.700 0.139 0.000 2.564 16 S HA 0.835 5.305 4.470 -0.000 0.000 0.274 16 S C -0.815 173.853 174.600 0.114 0.000 1.124 16 S CA -0.641 57.461 58.200 -0.164 0.000 0.869 16 S CB 2.255 65.452 63.200 -0.006 0.000 1.105 16 S HN 0.385 nan 8.310 nan 0.000 0.472 17 W N 0.070 121.384 121.300 0.024 0.000 3.146 17 W HA 0.660 5.320 4.660 -0.000 0.000 0.319 17 W C -1.606 175.032 176.519 0.198 0.000 1.258 17 W CA -0.754 56.655 57.345 0.107 0.000 1.189 17 W CB 0.522 30.001 29.460 0.032 0.000 1.412 17 W HN 0.949 nan 8.180 nan 0.000 0.567 18 H N 2.190 121.513 119.070 0.421 0.000 2.646 18 H HA 0.523 5.079 4.556 -0.000 0.000 0.328 18 H C -1.413 174.101 175.328 0.310 0.000 0.998 18 H CA -0.722 55.538 56.048 0.353 0.000 1.225 18 H CB 1.232 31.162 29.762 0.279 0.000 1.457 18 H HN 0.559 nan 8.280 nan 0.000 0.505 19 I N 5.124 125.616 120.570 -0.130 0.000 2.342 19 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 19 I C 0.636 176.622 176.117 -0.220 0.000 1.010 19 I CA -0.303 60.950 61.300 -0.078 0.000 1.308 19 I CB 0.838 38.831 38.000 -0.013 0.000 1.400 19 I HN 0.602 nan 8.210 nan 0.000 0.488 23 H N 4.634 123.410 119.070 -0.490 0.000 2.685 23 H HA 0.361 4.917 4.556 -0.000 0.000 0.286 23 H C -0.410 174.740 175.328 -0.296 0.000 1.102 23 H CA -0.517 55.240 56.048 -0.485 0.000 1.254 23 H CB 1.346 30.543 29.762 -0.942 0.000 1.397 23 H HN 0.351 nan 8.280 nan 0.000 0.473 24 S N 3.708 119.364 115.700 -0.073 0.000 2.439 24 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 24 S C 0.507 175.125 174.600 0.030 0.000 1.170 24 S CA -0.571 57.615 58.200 -0.023 0.000 1.054 24 S CB 0.637 63.809 63.200 -0.045 0.000 0.956 24 S HN 0.524 nan 8.310 nan 0.000 0.490 25 K N 3.117 123.562 120.400 0.076 0.000 2.484 25 K HA 0.476 4.796 4.320 -0.000 0.000 0.226 25 K C 0.944 177.602 176.600 0.096 0.000 1.031 25 K CA -0.382 55.963 56.287 0.097 0.000 1.026 25 K CB 1.013 33.599 32.500 0.144 0.000 1.412 25 K HN 0.857 nan 8.250 nan 0.000 0.492 26 G N 2.067 110.912 108.800 0.075 0.000 2.561 26 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.289 26 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.289 26 G C 0.545 175.509 174.900 0.106 0.000 1.169 26 G CA 0.626 45.781 45.100 0.092 0.000 0.980 26 G HN 0.602 nan 8.290 nan 0.000 0.550 27 Y N 2.600 122.917 120.300 0.030 0.000 2.224 27 Y HA 0.111 4.661 4.550 -0.000 0.000 0.289 27 Y C 1.497 177.419 175.900 0.037 0.000 1.146 27 Y CA 2.063 60.180 58.100 0.029 0.000 1.182 27 Y CB 0.066 38.542 38.460 0.027 0.000 0.983 27 Y HN 0.472 nan 8.280 nan 0.000 0.524 28 D N -0.274 120.248 120.400 0.203 0.000 2.294 28 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 28 D C -0.742 175.616 176.300 0.096 0.000 1.058 28 D CA -0.029 54.073 54.000 0.169 0.000 0.950 28 D CB 1.717 42.647 40.800 0.216 0.000 1.158 28 D HN 0.004 nan 8.370 nan 0.000 0.453 29 S N 0.019 115.778 115.700 0.098 0.000 2.541 29 S HA 0.580 5.050 4.470 -0.000 0.000 0.280 29 S C -0.657 174.045 174.600 0.170 0.000 1.112 29 S CA -0.929 57.318 58.200 0.077 0.000 0.925 29 S CB 1.168 64.365 63.200 -0.006 0.000 1.067 29 S HN 0.446 nan 8.310 nan 0.000 0.479 30 F N 0.028 120.015 119.950 0.063 0.000 2.575 30 F HA 0.915 5.442 4.527 -0.000 0.000 0.330 30 F C -0.027 175.838 175.800 0.108 0.000 1.056 30 F CA -0.767 57.264 58.000 0.051 0.000 0.964 30 F CB 1.081 40.075 39.000 -0.010 0.000 1.258 30 F HN 0.543 nan 8.300 nan 0.000 0.484 31 T N -0.434 114.197 114.554 0.129 0.000 2.887 31 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 31 T C -0.782 174.010 174.700 0.153 0.000 1.021 31 T CA -0.428 61.681 62.100 0.015 0.000 1.000 31 T CB 1.317 70.214 68.868 0.049 0.000 1.034 31 T HN 1.128 nan 8.240 nan 0.000 0.467 32 S N 1.191 116.953 115.700 0.102 0.000 2.536 32 S HA 0.777 5.247 4.470 -0.000 0.000 0.287 32 S C -0.823 173.831 174.600 0.090 0.000 1.101 32 S CA -0.836 57.466 58.200 0.171 0.000 0.950 32 S CB 1.783 65.136 63.200 0.255 0.000 1.056 32 S HN 0.772 nan 8.310 nan 0.000 0.481 33 S N 1.343 117.128 115.700 0.140 0.000 2.500 33 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 33 S C -1.002 173.622 174.600 0.039 0.000 1.092 33 S CA -0.848 57.419 58.200 0.112 0.000 1.030 33 S CB 1.373 64.792 63.200 0.366 0.000 1.031 33 S HN 0.755 nan 8.310 nan 0.000 0.483 34 K N 2.554 122.869 120.400 -0.143 0.000 2.613 34 K HA 0.279 4.599 4.320 -0.000 0.000 0.248 34 K C -1.881 174.713 176.600 -0.010 0.000 0.959 34 K CA -0.536 55.737 56.287 -0.023 0.000 0.855 34 K CB 1.046 33.550 32.500 0.007 0.000 1.143 34 K HN 0.670 nan 8.250 nan 0.000 0.437 35 Y N 3.199 123.496 120.300 -0.006 0.000 2.309 35 Y HA 0.238 4.788 4.550 -0.000 0.000 0.327 35 Y C -0.631 175.209 175.900 -0.099 0.000 1.172 35 Y CA 0.399 58.499 58.100 0.001 0.000 1.280 35 Y CB 0.898 39.395 38.460 0.062 0.000 1.234 35 Y HN 0.582 nan 8.280 nan 0.000 0.512 36 E N 3.806 123.382 120.200 -1.041 0.000 2.390 36 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 36 E C -1.592 174.098 176.600 -1.517 0.000 0.939 36 E CA -1.096 54.688 56.400 -1.027 0.000 0.769 36 E CB 2.304 31.637 29.700 -0.612 0.000 1.251 36 E HN 0.578 nan 8.360 nan 0.000 0.450 37 E N 0.149 119.776 120.200 -0.955 0.000 2.199 37 E HA 0.356 4.706 4.350 -0.000 0.000 0.269 37 E C 0.113 176.375 176.600 -0.563 0.000 0.899 37 E CA -0.568 55.396 56.400 -0.726 0.000 0.772 37 E CB 1.796 31.310 29.700 -0.310 0.000 1.155 37 E HN 0.716 nan 8.360 nan 0.000 0.408 38 G N 1.331 109.863 108.800 -0.448 0.000 2.796 38 G HA2 0.114 4.074 3.960 -0.000 0.000 0.210 38 G HA3 0.114 4.074 3.960 -0.000 0.000 0.210 38 G C 0.760 175.693 174.900 0.054 0.000 1.146 38 G CA 0.334 45.422 45.100 -0.021 0.000 0.779 38 G HN 0.489 nan 8.290 nan 0.000 0.535 39 A N 0.072 122.844 122.820 -0.080 0.000 2.637 39 A HA 0.466 4.786 4.320 -0.000 0.000 0.293 39 A C 1.783 179.209 177.584 -0.262 0.000 1.216 39 A CA 0.652 52.603 52.037 -0.143 0.000 0.956 39 A CB -0.223 18.638 19.000 -0.233 0.000 1.174 39 A HN 0.057 nan 8.150 nan 0.000 0.525 40 T N -0.631 113.810 114.554 -0.187 0.000 2.665 40 T HA -0.244 4.105 4.350 -0.000 0.000 0.268 40 T C 1.584 176.249 174.700 -0.059 0.000 1.035 40 T CA 1.759 63.759 62.100 -0.166 0.000 1.151 40 T CB -0.356 68.456 68.868 -0.095 0.000 0.862 40 T HN 0.777 nan 8.240 nan 0.000 0.438 41 W N 1.741 122.945 121.300 -0.160 0.000 2.315 41 W HA -0.158 4.502 4.660 -0.000 0.000 0.323 41 W C 2.063 178.527 176.519 -0.092 0.000 1.233 41 W CA 0.922 58.193 57.345 -0.124 0.000 1.267 41 W CB -0.673 28.709 29.460 -0.130 0.000 1.160 41 W HN 0.196 nan 8.180 nan 0.000 0.474 42 L N 1.001 122.127 121.223 -0.162 0.000 1.990 42 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 42 L C 2.594 179.210 176.870 -0.423 0.000 1.072 42 L CA 1.954 56.603 54.840 -0.319 0.000 0.755 42 L CB -0.940 40.903 42.059 -0.361 0.000 0.889 42 L HN 0.088 nan 8.230 nan 0.000 0.432 43 L N -0.390 120.554 121.223 -0.465 0.000 2.127 43 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 43 L C 2.528 179.210 176.870 -0.313 0.000 1.089 43 L CA 1.201 55.771 54.840 -0.451 0.000 0.757 43 L CB -0.537 41.183 42.059 -0.565 0.000 0.899 43 L HN 0.317 nan 8.230 nan 0.000 0.434 44 E N -0.070 119.948 120.200 -0.303 0.000 2.106 44 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 44 E C 2.211 178.621 176.600 -0.315 0.000 0.984 44 E CA 1.499 57.743 56.400 -0.260 0.000 0.806 44 E CB -0.298 29.280 29.700 -0.203 0.000 0.750 44 E HN 0.445 nan 8.360 nan 0.000 0.458 45 C N -0.046 118.979 119.300 -0.459 0.000 2.446 45 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 45 C C 2.604 177.471 174.990 -0.205 0.000 1.275 45 C CA 0.463 59.245 59.018 -0.394 0.000 1.727 45 C CB -1.092 26.377 27.740 -0.452 0.000 2.010 45 C HN 0.429 nan 8.230 nan 0.000 0.486 46 L N 0.141 121.254 121.223 -0.183 0.000 2.093 46 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 46 L C 2.904 179.734 176.870 -0.067 0.000 1.085 46 L CA 1.249 56.037 54.840 -0.088 0.000 0.755 46 L CB -0.764 41.250 42.059 -0.075 0.000 0.904 46 L HN 0.314 nan 8.230 nan 0.000 0.435 47 R N 0.709 121.148 120.500 -0.101 0.000 2.080 47 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 47 R C 2.297 178.564 176.300 -0.056 0.000 1.137 47 R CA 1.555 57.614 56.100 -0.070 0.000 0.943 47 R CB -0.098 30.150 30.300 -0.086 0.000 0.846 47 R HN 0.317 nan 8.270 nan 0.000 0.431 48 K N -1.050 119.302 120.400 -0.081 0.000 2.283 48 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 48 K C 1.631 178.206 176.600 -0.042 0.000 1.048 48 K CA 1.182 57.430 56.287 -0.064 0.000 0.948 48 K CB 0.014 32.460 32.500 -0.090 0.000 0.742 48 K HN 0.270 nan 8.250 nan 0.000 0.458 49 G N -0.145 108.633 108.800 -0.037 0.000 3.233 49 G HA2 0.194 4.154 3.960 -0.000 0.000 0.227 49 G HA3 0.194 4.154 3.960 -0.000 0.000 0.227 49 G C 0.755 175.662 174.900 0.013 0.000 1.175 49 G CA 0.294 45.390 45.100 -0.006 0.000 0.781 49 G HN 0.339 nan 8.290 nan 0.000 0.542 50 G N -0.971 107.832 108.800 0.005 0.000 2.141 50 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 50 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 50 G C 0.221 175.140 174.900 0.032 0.000 0.982 50 G CA 0.084 45.194 45.100 0.017 0.000 0.662 50 G HN 0.695 nan 8.290 nan 0.000 0.527 51 V N 1.227 121.162 119.914 0.035 0.000 2.488 51 V HA 0.390 4.510 4.120 -0.000 0.000 0.277 51 V C 0.533 176.659 176.094 0.053 0.000 1.046 51 V CA -0.249 62.085 62.300 0.058 0.000 0.986 51 V CB 1.677 33.545 31.823 0.075 0.000 0.989 51 V HN 0.355 nan 8.190 nan 0.000 0.475 52 D N 5.311 125.754 120.400 0.072 0.000 2.383 52 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 52 D C -0.263 176.108 176.300 0.118 0.000 1.263 52 D CA -0.117 53.929 54.000 0.078 0.000 0.936 52 D CB 0.172 41.015 40.800 0.072 0.000 1.053 52 D HN 0.257 nan 8.370 nan 0.000 0.507 53 I N 3.046 123.676 120.570 0.099 0.000 2.359 53 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 53 I C -0.034 176.177 176.117 0.157 0.000 0.987 53 I CA -0.664 60.713 61.300 0.129 0.000 1.225 53 I CB 1.513 39.550 38.000 0.061 0.000 1.366 53 I HN 0.227 nan 8.210 nan 0.000 0.466 54 D N 5.718 126.246 120.400 0.213 0.000 2.280 54 D HA 0.269 4.909 4.640 -0.000 0.000 0.236 54 D C -0.338 176.093 176.300 0.218 0.000 1.082 54 D CA -0.021 54.099 54.000 0.200 0.000 0.834 54 D CB 1.432 42.378 40.800 0.243 0.000 1.100 54 D HN 0.268 nan 8.370 nan 0.000 0.486 58 A N 0.701 123.360 122.820 -0.268 0.000 1.915 58 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 58 A C 1.863 179.339 177.584 -0.179 0.000 1.198 58 A CA 2.492 54.415 52.037 -0.190 0.000 0.647 58 A CB -1.526 17.445 19.000 -0.049 0.000 0.825 58 A HN 0.865 nan 8.150 nan 0.000 0.456 59 H N -1.776 117.277 119.070 -0.029 0.000 2.422 59 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 59 H C 1.680 176.976 175.328 -0.053 0.000 1.098 59 H CA 1.645 57.670 56.048 -0.038 0.000 1.315 59 H CB -1.010 28.730 29.762 -0.038 0.000 1.382 59 H HN 0.398 nan 8.280 nan 0.000 0.523 60 T N 1.237 115.691 114.554 -0.165 0.000 2.951 60 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 60 T C 2.367 177.059 174.700 -0.014 0.000 1.073 60 T CA 0.872 62.941 62.100 -0.053 0.000 1.134 60 T CB -0.193 68.590 68.868 -0.142 0.000 0.884 60 T HN 0.169 nan 8.240 nan 0.000 0.479 61 V N 1.838 121.718 119.914 -0.057 0.000 2.343 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 61 V C 2.657 178.759 176.094 0.015 0.000 1.051 61 V CA 1.584 63.887 62.300 0.005 0.000 1.036 61 V CB -0.657 30.994 31.823 -0.288 0.000 0.654 61 V HN 0.527 nan 8.190 nan 0.000 0.451 62 Q N -0.518 119.269 119.800 -0.021 0.000 2.061 62 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 62 Q C 2.270 178.311 176.000 0.069 0.000 0.984 62 Q CA 1.851 57.668 55.803 0.023 0.000 0.846 62 Q CB -0.192 28.569 28.738 0.038 0.000 0.902 62 Q HN 0.578 nan 8.270 nan 0.000 0.421 63 I N -0.891 119.720 120.570 0.069 0.000 2.480 63 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 63 I C 1.231 177.391 176.117 0.072 0.000 1.124 63 I CA 0.781 62.121 61.300 0.066 0.000 1.444 63 I CB 0.268 38.300 38.000 0.054 0.000 1.098 63 I HN 0.038 nan 8.210 nan 0.000 0.428 64 A N -0.406 122.464 122.820 0.083 0.000 2.602 64 A HA 0.226 4.546 4.320 -0.000 0.000 0.238 64 A C -0.217 177.411 177.584 0.073 0.000 0.863 64 A CA -0.510 51.566 52.037 0.066 0.000 1.148 64 A CB -0.499 18.520 19.000 0.031 0.000 1.227 64 A HN 0.149 nan 8.150 nan 0.000 0.460 65 F N 2.057 122.014 119.950 0.011 0.000 2.578 65 F HA 0.428 4.955 4.527 -0.000 0.000 0.376 65 F C -2.057 173.771 175.800 0.047 0.000 1.085 65 F CA -1.415 56.603 58.000 0.030 0.000 1.260 65 F CB 0.550 39.584 39.000 0.056 0.000 1.095 65 F HN 0.099 nan 8.300 nan 0.000 0.573 66 P HA -0.011 nan 4.420 nan 0.000 0.262 66 P C -0.046 177.205 177.300 -0.082 0.000 1.199 66 P CA 0.424 63.324 63.100 -0.334 0.000 0.763 66 P CB 0.478 31.922 31.700 -0.427 0.000 0.790 67 E N 0.568 120.787 120.200 0.033 0.000 2.216 67 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 67 E C 0.616 177.262 176.600 0.077 0.000 0.988 67 E CA 0.601 57.059 56.400 0.096 0.000 0.834 67 E CB 0.199 29.947 29.700 0.080 0.000 0.772 67 E HN 0.377 nan 8.360 nan 0.000 0.479 68 S N 0.435 116.159 115.700 0.040 0.000 2.499 68 S HA 0.123 4.593 4.470 -0.000 0.000 0.279 68 S C 0.783 175.418 174.600 0.058 0.000 1.219 68 S CA -0.562 57.665 58.200 0.046 0.000 1.062 68 S CB 1.255 64.473 63.200 0.029 0.000 0.978 68 S HN 0.105 nan 8.310 nan 0.000 0.489 69 I N 3.947 124.566 120.570 0.082 0.000 2.394 69 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 69 I C 1.290 177.473 176.117 0.109 0.000 1.136 69 I CA 1.660 63.027 61.300 0.113 0.000 1.425 69 I CB -0.277 37.797 38.000 0.123 0.000 1.079 69 I HN 0.715 nan 8.210 nan 0.000 0.425 70 D N 0.278 120.722 120.400 0.073 0.000 2.182 70 D HA -0.248 4.392 4.640 -0.000 0.000 0.201 70 D C 2.023 178.351 176.300 0.047 0.000 0.986 70 D CA 1.255 55.289 54.000 0.057 0.000 0.847 70 D CB -0.232 40.588 40.800 0.034 0.000 0.942 70 D HN 0.553 nan 8.370 nan 0.000 0.467 71 E N -0.025 120.198 120.200 0.038 0.000 2.107 71 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 71 E C 2.073 178.713 176.600 0.067 0.000 0.982 71 E CA 0.274 56.685 56.400 0.018 0.000 0.809 71 E CB 0.055 29.753 29.700 -0.003 0.000 0.756 71 E HN 0.219 nan 8.360 nan 0.000 0.459 72 L N 0.871 122.159 121.223 0.109 0.000 2.156 72 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 72 L C 1.913 178.987 176.870 0.341 0.000 1.095 72 L CA 0.433 55.385 54.840 0.187 0.000 0.770 72 L CB -0.323 41.774 42.059 0.063 0.000 0.914 72 L HN 0.124 nan 8.230 nan 0.000 0.439 73 N N 0.846 119.711 118.700 0.275 0.000 2.443 73 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 73 N C 1.790 177.392 175.510 0.154 0.000 1.037 73 N CA 0.820 54.028 53.050 0.264 0.000 0.896 73 N CB -0.226 38.347 38.487 0.144 0.000 0.959 73 N HN 0.471 nan 8.380 nan 0.000 0.442 74 R N -0.646 119.864 120.500 0.015 0.000 2.148 74 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 74 R C 0.015 176.213 176.300 -0.170 0.000 1.103 74 R CA 0.632 56.636 56.100 -0.161 0.000 0.983 74 R CB -0.443 29.645 30.300 -0.352 0.000 0.874 74 R HN 0.074 nan 8.270 nan 0.000 0.451 75 Y N 1.803 122.202 120.300 0.166 0.000 2.309 75 Y HA 0.097 4.647 4.550 -0.000 0.000 0.327 75 Y C 0.934 177.001 175.900 0.278 0.000 1.172 75 Y CA -0.606 57.606 58.100 0.188 0.000 1.280 75 Y CB 1.004 39.536 38.460 0.119 0.000 1.234 75 Y HN -0.038 nan 8.280 nan 0.000 0.512 76 D N 1.096 121.709 120.400 0.354 0.000 2.183 76 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 76 D C -0.178 176.310 176.300 0.314 0.000 0.962 76 D CA 1.150 55.305 54.000 0.259 0.000 0.849 76 D CB 0.389 41.293 40.800 0.173 0.000 0.978 76 D HN 0.186 nan 8.370 nan 0.000 0.488 77 V N 1.043 121.168 119.914 0.352 0.000 2.876 77 V HA 0.398 4.518 4.120 -0.000 0.000 0.312 77 V C -0.279 175.954 176.094 0.232 0.000 1.085 77 V CA -0.835 61.660 62.300 0.324 0.000 0.945 77 V CB 2.931 34.897 31.823 0.239 0.000 1.017 77 V HN -0.128 nan 8.190 nan 0.000 0.428 78 I N 2.877 123.540 120.570 0.155 0.000 2.404 78 I HA 0.524 4.694 4.170 -0.000 0.000 0.293 78 I C -0.738 175.351 176.117 -0.046 0.000 0.992 78 I CA -0.821 60.441 61.300 -0.064 0.000 1.149 78 I CB 2.036 39.896 38.000 -0.234 0.000 1.315 78 I HN 0.292 nan 8.210 nan 0.000 0.446 79 V N 7.425 127.258 119.914 -0.135 0.000 2.398 79 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 79 V C -0.020 175.834 176.094 -0.400 0.000 1.026 79 V CA -0.477 61.663 62.300 -0.266 0.000 0.868 79 V CB 1.658 33.257 31.823 -0.374 0.000 0.982 79 V HN 0.461 nan 8.190 nan 0.000 0.443 80 I N 3.754 124.142 120.570 -0.304 0.000 2.378 80 I HA 0.577 4.747 4.170 -0.000 0.000 0.291 80 I C -0.042 175.924 176.117 -0.251 0.000 0.992 80 I CA -0.012 61.149 61.300 -0.232 0.000 1.154 80 I CB 1.865 39.758 38.000 -0.177 0.000 1.315 80 I HN 0.616 nan 8.210 nan 0.000 0.448 81 S N 4.417 120.004 115.700 -0.188 0.000 2.614 81 S HA 0.279 4.749 4.470 -0.000 0.000 0.275 81 S C -0.422 174.227 174.600 0.081 0.000 1.161 81 S CA -0.462 57.702 58.200 -0.059 0.000 0.969 81 S CB 0.785 63.953 63.200 -0.054 0.000 1.059 81 S HN 0.729 nan 8.310 nan 0.000 0.482 82 D N 1.892 122.354 120.400 0.103 0.000 2.701 82 D HA -0.183 4.457 4.640 -0.000 0.000 0.235 82 D C -0.479 175.912 176.300 0.151 0.000 1.155 82 D CA 1.415 55.500 54.000 0.141 0.000 0.649 82 D CB -0.913 39.995 40.800 0.179 0.000 1.050 82 D HN 0.654 nan 8.370 nan 0.000 0.425 83 I N -0.637 120.021 120.570 0.145 0.000 2.499 83 I HA 0.534 4.704 4.170 -0.000 0.000 0.288 83 I C 0.720 176.977 176.117 0.234 0.000 1.048 83 I CA -0.585 60.791 61.300 0.128 0.000 1.062 83 I CB 1.439 39.458 38.000 0.031 0.000 1.238 83 I HN 0.002 nan 8.210 nan 0.000 0.426 84 G N 3.509 112.374 108.800 0.108 0.000 2.572 84 G HA2 0.213 4.173 3.960 -0.000 0.000 0.261 84 G HA3 0.213 4.173 3.960 -0.000 0.000 0.261 84 G C 0.943 175.772 174.900 -0.118 0.000 1.197 84 G CA 0.153 45.259 45.100 0.010 0.000 0.870 84 G HN 0.832 nan 8.290 nan 0.000 0.548 85 S N 0.404 115.729 115.700 -0.624 0.000 2.399 85 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 85 S C 1.903 176.402 174.600 -0.168 0.000 1.022 85 S CA 1.291 59.181 58.200 -0.518 0.000 0.983 85 S CB -0.297 62.401 63.200 -0.837 0.000 0.803 85 S HN 0.538 nan 8.310 nan 0.000 0.480 86 N N 1.808 120.391 118.700 -0.195 0.000 2.205 86 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 86 N C 1.706 177.123 175.510 -0.154 0.000 1.015 86 N CA 1.801 54.753 53.050 -0.163 0.000 0.862 86 N CB -1.139 37.241 38.487 -0.179 0.000 0.986 86 N HN 0.547 nan 8.380 nan 0.000 0.429 87 T N 0.546 114.998 114.554 -0.171 0.000 2.746 87 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 87 T C 1.736 176.255 174.700 -0.301 0.000 1.039 87 T CA 0.919 62.867 62.100 -0.252 0.000 1.142 87 T CB -0.366 68.301 68.868 -0.335 0.000 0.866 87 T HN 0.174 nan 8.240 nan 0.000 0.444 88 F N 0.818 120.656 119.950 -0.187 0.000 2.146 88 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 88 F C 2.136 177.806 175.800 -0.217 0.000 1.096 88 F CA 0.783 58.617 58.000 -0.277 0.000 1.275 88 F CB -0.433 38.386 39.000 -0.302 0.000 1.008 88 F HN 0.049 nan 8.300 nan 0.000 0.480 89 L N -0.602 120.636 121.223 0.025 0.000 2.156 89 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 89 L C 0.820 177.675 176.870 -0.024 0.000 1.095 89 L CA 0.858 55.690 54.840 -0.015 0.000 0.770 89 L CB -0.200 41.836 42.059 -0.038 0.000 0.914 89 L HN 0.106 nan 8.230 nan 0.000 0.439 90 L N -0.023 121.163 121.223 -0.060 0.000 3.030 90 L HA 0.254 4.594 4.340 -0.000 0.000 0.252 90 L C -0.105 176.739 176.870 -0.045 0.000 1.316 90 L CA -0.399 54.401 54.840 -0.066 0.000 0.975 90 L CB 0.268 42.204 42.059 -0.204 0.000 1.357 90 L HN 0.168 nan 8.230 nan 0.000 0.534 91 Q N -0.001 119.799 119.800 0.001 0.000 2.479 91 Q HA -0.020 4.320 4.340 -0.000 0.000 0.267 91 Q C 0.790 176.860 176.000 0.117 0.000 1.071 91 Q CA -0.128 55.702 55.803 0.045 0.000 0.935 91 Q CB 0.769 29.545 28.738 0.062 0.000 1.295 91 Q HN 0.271 nan 8.270 nan 0.000 0.476 92 N N 1.435 120.242 118.700 0.178 0.000 2.094 92 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 92 N C 1.073 176.747 175.510 0.272 0.000 1.023 92 N CA 1.483 54.730 53.050 0.328 0.000 0.857 92 N CB 0.016 38.653 38.487 0.250 0.000 1.013 92 N HN 0.533 nan 8.380 nan 0.000 0.426 93 E N -0.662 119.635 120.200 0.160 0.000 2.150 93 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 93 E C 1.526 178.179 176.600 0.089 0.000 0.985 93 E CA 1.134 57.603 56.400 0.116 0.000 0.814 93 E CB 0.014 29.766 29.700 0.088 0.000 0.752 93 E HN 0.356 nan 8.360 nan 0.000 0.466 94 T N 0.280 114.886 114.554 0.086 0.000 2.732 94 T HA -0.100 4.250 4.350 -0.000 0.000 0.261 94 T C 1.402 176.119 174.700 0.029 0.000 1.040 94 T CA 0.817 62.952 62.100 0.058 0.000 1.145 94 T CB -0.252 68.655 68.868 0.065 0.000 0.866 94 T HN 0.132 nan 8.240 nan 0.000 0.427 95 F N 0.078 119.920 119.950 -0.181 0.000 2.416 95 F HA 0.145 4.672 4.527 -0.000 0.000 0.296 95 F C 1.434 176.911 175.800 -0.538 0.000 1.099 95 F CA 0.544 58.298 58.000 -0.411 0.000 1.427 95 F CB 0.104 38.742 39.000 -0.604 0.000 1.079 95 F HN 0.158 nan 8.300 nan 0.000 0.536 96 Y N -1.050 119.274 120.300 0.039 0.000 2.559 96 Y HA 0.189 4.739 4.550 -0.000 0.000 0.279 96 Y C 1.833 177.705 175.900 -0.046 0.000 1.117 96 Y CA 0.331 58.409 58.100 -0.037 0.000 1.263 96 Y CB -0.428 38.056 38.460 0.041 0.000 1.230 96 Y HN -0.049 nan 8.280 nan 0.000 0.528 97 Q N 0.351 120.219 119.800 0.115 0.000 2.247 97 Q HA 0.272 4.612 4.340 -0.000 0.000 0.204 97 Q C 0.107 176.123 176.000 0.026 0.000 0.872 97 Q CA 0.079 55.925 55.803 0.071 0.000 0.951 97 Q CB 0.415 29.203 28.738 0.083 0.000 1.099 97 Q HN 0.427 nan 8.270 nan 0.000 0.501 98 L N 0.254 121.475 121.223 -0.003 0.000 4.232 98 L HA -0.288 4.052 4.340 -0.000 0.000 0.415 98 L C -0.444 176.427 176.870 0.002 0.000 1.168 98 L CA 0.840 55.671 54.840 -0.016 0.000 0.966 98 L CB -1.542 40.506 42.059 -0.019 0.000 2.052 98 L HN 0.158 nan 8.230 nan 0.000 0.887 99 K N 0.527 120.937 120.400 0.016 0.000 2.098 99 K HA 0.653 4.973 4.320 -0.000 0.000 0.261 99 K C 0.069 176.684 176.600 0.024 0.000 0.987 99 K CA -0.973 55.328 56.287 0.024 0.000 0.916 99 K CB 1.964 34.485 32.500 0.036 0.000 1.039 99 K HN -0.125 nan 8.250 nan 0.000 0.455 100 I N 1.648 122.233 120.570 0.025 0.000 2.532 100 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 100 I C 0.034 176.175 176.117 0.039 0.000 1.014 100 I CA 0.065 61.382 61.300 0.028 0.000 1.340 100 I CB 0.693 38.707 38.000 0.024 0.000 1.422 100 I HN 0.491 nan 8.210 nan 0.000 0.528 101 K N 5.202 125.629 120.400 0.045 0.000 2.562 101 K HA 0.616 4.936 4.320 -0.000 0.000 0.267 101 K C -2.861 173.778 176.600 0.065 0.000 0.938 101 K CA -1.267 55.056 56.287 0.060 0.000 0.840 101 K CB 1.335 33.875 32.500 0.066 0.000 1.390 101 K HN 0.220 nan 8.250 nan 0.000 0.428 102 P HA 0.171 nan 4.420 nan 0.000 0.271 102 P C -1.107 176.247 177.300 0.090 0.000 1.218 102 P CA -0.483 62.668 63.100 0.086 0.000 0.780 102 P CB 0.469 32.232 31.700 0.105 0.000 0.901 103 N N 1.481 120.223 118.700 0.069 0.000 2.405 103 N HA 0.102 4.842 4.740 -0.000 0.000 0.260 103 N C 1.034 176.567 175.510 0.039 0.000 1.152 103 N CA 0.036 53.112 53.050 0.044 0.000 0.948 103 N CB 0.923 39.427 38.487 0.029 0.000 1.111 103 N HN 0.393 nan 8.380 nan 0.000 0.485 104 A N 4.898 127.711 122.820 -0.012 0.000 1.972 104 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 104 A C 2.127 179.607 177.584 -0.173 0.000 1.169 104 A CA 0.985 52.945 52.037 -0.128 0.000 0.635 104 A CB -0.223 18.461 19.000 -0.527 0.000 0.810 104 A HN 0.759 nan 8.150 nan 0.000 0.446 105 L N -0.869 120.258 121.223 -0.160 0.000 2.179 105 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 105 L C 2.503 179.333 176.870 -0.067 0.000 1.096 105 L CA 0.731 55.463 54.840 -0.180 0.000 0.779 105 L CB -0.524 41.447 42.059 -0.146 0.000 0.922 105 L HN 0.343 nan 8.230 nan 0.000 0.443 106 E N 0.239 120.432 120.200 -0.011 0.000 2.085 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 106 E C 2.333 178.976 176.600 0.073 0.000 0.994 106 E CA 1.437 57.859 56.400 0.036 0.000 0.801 106 E CB -0.189 29.540 29.700 0.047 0.000 0.743 106 E HN 0.364 nan 8.360 nan 0.000 0.453 107 S N 1.138 116.896 115.700 0.095 0.000 2.359 107 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 107 S C 2.191 176.893 174.600 0.170 0.000 1.035 107 S CA 0.976 59.270 58.200 0.157 0.000 1.018 107 S CB -0.297 63.048 63.200 0.243 0.000 0.876 107 S HN 0.202 nan 8.310 nan 0.000 0.448 108 I N 1.454 122.087 120.570 0.104 0.000 2.208 108 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 108 I C 2.517 178.730 176.117 0.160 0.000 1.097 108 I CA 1.305 62.654 61.300 0.082 0.000 1.363 108 I CB -0.296 37.642 38.000 -0.103 0.000 1.051 108 I HN 0.266 nan 8.210 nan 0.000 0.413 109 K N 0.967 121.417 120.400 0.084 0.000 2.009 109 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 109 K C 2.083 178.804 176.600 0.200 0.000 1.049 109 K CA 1.594 57.941 56.287 0.099 0.000 0.929 109 K CB 0.007 32.541 32.500 0.057 0.000 0.714 109 K HN 0.150 nan 8.250 nan 0.000 0.440 110 E N -0.035 120.274 120.200 0.181 0.000 2.118 110 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 110 E C 1.856 178.567 176.600 0.186 0.000 0.992 110 E CA 1.255 57.757 56.400 0.170 0.000 0.804 110 E CB -0.506 29.278 29.700 0.139 0.000 0.741 110 E HN 0.540 nan 8.360 nan 0.000 0.458 111 Y N 1.562 121.920 120.300 0.098 0.000 2.165 111 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 111 Y C 2.175 178.139 175.900 0.105 0.000 1.155 111 Y CA 1.474 59.633 58.100 0.098 0.000 1.164 111 Y CB -0.232 38.292 38.460 0.105 0.000 0.978 111 Y HN -0.171 nan 8.280 nan 0.000 0.513 112 V N 1.084 121.069 119.914 0.119 0.000 2.307 112 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 112 V C 2.291 178.435 176.094 0.082 0.000 1.045 112 V CA 2.266 64.597 62.300 0.051 0.000 1.024 112 V CB -0.732 31.213 31.823 0.204 0.000 0.651 112 V HN 0.326 nan 8.190 nan 0.000 0.449 113 K N 0.562 121.065 120.400 0.171 0.000 2.127 113 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 113 K C 1.425 178.015 176.600 -0.017 0.000 1.047 113 K CA 2.146 58.471 56.287 0.063 0.000 0.927 113 K CB -0.338 32.203 32.500 0.069 0.000 0.716 113 K HN 0.563 nan 8.250 nan 0.000 0.450 114 N N -1.185 117.498 118.700 -0.028 0.000 2.314 114 N HA 0.064 4.804 4.740 -0.000 0.000 0.200 114 N C 0.412 175.859 175.510 -0.104 0.000 1.135 114 N CA 0.295 53.314 53.050 -0.052 0.000 0.835 114 N CB 1.294 39.769 38.487 -0.021 0.000 0.989 114 N HN 0.328 nan 8.380 nan 0.000 0.478 115 G N -0.669 108.047 108.800 -0.140 0.000 2.229 115 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.189 115 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.189 115 G C 0.464 175.222 174.900 -0.237 0.000 1.000 115 G CA -0.439 44.575 45.100 -0.144 0.000 0.663 115 G HN 0.460 nan 8.290 nan 0.000 0.493 116 G N 0.453 108.933 108.800 -0.534 0.000 2.554 116 G HA2 0.597 4.557 3.960 -0.000 0.000 0.238 116 G HA3 0.597 4.557 3.960 -0.000 0.000 0.238 116 G C 0.663 175.402 174.900 -0.267 0.000 1.259 116 G CA 0.647 45.228 45.100 -0.865 0.000 0.843 116 G HN 1.221 nan 8.290 nan 0.000 0.582 117 G N -0.871 107.953 108.800 0.040 0.000 2.412 117 G HA2 0.547 4.507 3.960 -0.000 0.000 0.318 117 G HA3 0.547 4.507 3.960 -0.000 0.000 0.318 117 G C -1.240 173.843 174.900 0.305 0.000 1.146 117 G CA -0.461 44.749 45.100 0.184 0.000 0.882 117 G HN 0.746 nan 8.290 nan 0.000 0.501 118 L N 1.534 122.888 121.223 0.219 0.000 2.439 118 L HA 0.749 5.089 4.340 -0.000 0.000 0.270 118 L C -0.914 176.025 176.870 0.116 0.000 0.972 118 L CA -0.830 54.104 54.840 0.156 0.000 0.836 118 L CB 1.734 43.857 42.059 0.107 0.000 1.255 118 L HN 0.555 nan 8.230 nan 0.000 0.404 122 G N 2.691 111.849 108.800 0.597 0.000 2.636 122 G HA2 0.672 4.632 3.960 -0.000 0.000 0.246 122 G HA3 0.672 4.632 3.960 -0.000 0.000 0.246 122 G C 0.087 175.302 174.900 0.525 0.000 1.216 122 G CA 0.555 46.056 45.100 0.669 0.000 0.854 122 G HN 1.185 nan 8.290 nan 0.000 0.572 123 G N -1.331 107.762 108.800 0.489 0.000 2.324 123 G HA2 0.219 4.179 3.960 -0.000 0.000 0.293 123 G HA3 0.219 4.179 3.960 -0.000 0.000 0.293 123 G C -0.045 174.946 174.900 0.151 0.000 1.297 123 G CA -0.427 44.740 45.100 0.111 0.000 0.853 123 G HN 0.323 nan 8.290 nan 0.000 0.535 124 Y N -0.539 119.606 120.300 -0.257 0.000 2.293 124 Y HA 0.186 4.736 4.550 -0.000 0.000 0.291 124 Y C 2.450 178.338 175.900 -0.021 0.000 1.137 124 Y CA 1.100 59.110 58.100 -0.151 0.000 1.202 124 Y CB -0.103 38.226 38.460 -0.217 0.000 0.990 124 Y HN 0.187 nan 8.280 nan 0.000 0.537 125 L N -0.883 120.436 121.223 0.160 0.000 3.017 125 L HA 0.233 4.573 4.340 -0.000 0.000 0.255 125 L C 0.202 177.185 176.870 0.188 0.000 1.247 125 L CA 0.140 55.067 54.840 0.145 0.000 1.038 125 L CB 0.175 42.301 42.059 0.112 0.000 1.380 125 L HN -0.179 nan 8.230 nan 0.000 0.548 126 S N -0.956 114.852 115.700 0.180 0.000 2.648 126 S HA 0.745 5.215 4.470 -0.000 0.000 0.305 126 S C -0.521 174.192 174.600 0.188 0.000 1.094 126 S CA -0.570 57.665 58.200 0.058 0.000 0.983 126 S CB 1.468 64.627 63.200 -0.068 0.000 1.101 126 S HN 0.092 nan 8.310 nan 0.000 0.514 130 I N 1.199 121.696 120.570 -0.121 0.000 2.668 130 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 130 I C 1.086 177.134 176.117 -0.114 0.000 1.168 130 I CA 0.765 61.919 61.300 -0.244 0.000 1.424 130 I CB 0.202 37.919 38.000 -0.473 0.000 1.377 130 I HN 0.856 nan 8.210 nan 0.000 0.560 131 E N 4.975 125.115 120.200 -0.101 0.000 2.805 131 E HA -0.348 4.002 4.350 -0.000 0.000 0.266 131 E C 0.700 177.279 176.600 -0.036 0.000 1.092 131 E CA 0.467 56.831 56.400 -0.060 0.000 0.781 131 E CB -1.410 28.257 29.700 -0.055 0.000 1.379 131 E HN 1.044 nan 8.360 nan 0.000 0.433 132 A N -1.056 121.751 122.820 -0.022 0.000 2.860 132 A HA -0.376 3.944 4.320 -0.000 0.000 0.267 132 A C 1.254 178.835 177.584 -0.005 0.000 1.421 132 A CA 2.015 54.053 52.037 0.003 0.000 0.831 132 A CB -1.642 17.358 19.000 0.000 0.000 1.041 132 A HN 0.401 nan 8.150 nan 0.000 0.623 133 K N -0.776 119.617 120.400 -0.013 0.000 2.155 133 K HA 0.104 4.424 4.320 -0.000 0.000 0.203 133 K C 2.406 178.979 176.600 -0.044 0.000 1.052 133 K CA 1.162 57.432 56.287 -0.029 0.000 0.948 133 K CB -0.219 32.266 32.500 -0.025 0.000 0.728 133 K HN 0.873 nan 8.250 nan 0.000 0.448 134 A N 1.675 124.495 122.820 0.001 0.000 1.933 134 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 134 A C 1.115 178.591 177.584 -0.181 0.000 1.175 134 A CA 1.609 53.638 52.037 -0.015 0.000 0.628 134 A CB -0.559 18.563 19.000 0.202 0.000 0.814 134 A HN 0.549 nan 8.150 nan 0.000 0.444 135 N N -3.565 115.106 118.700 -0.049 0.000 2.708 135 N HA -0.260 4.480 4.740 -0.000 0.000 0.251 135 N C 0.150 175.610 175.510 -0.083 0.000 1.123 135 N CA 1.330 54.337 53.050 -0.071 0.000 0.739 135 N CB -2.212 36.204 38.487 -0.118 0.000 1.113 135 N HN 0.601 nan 8.380 nan 0.000 0.561 136 Y N -0.105 120.210 120.300 0.025 0.000 2.403 136 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 136 Y C 2.276 178.185 175.900 0.015 0.000 1.143 136 Y CA 1.658 59.763 58.100 0.008 0.000 1.257 136 Y CB -0.008 38.450 38.460 -0.004 0.000 0.984 136 Y HN 0.271 nan 8.280 nan 0.000 0.550 137 K N 0.339 120.835 120.400 0.161 0.000 2.211 137 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 137 K C 0.632 177.266 176.600 0.057 0.000 1.050 137 K CA 1.272 57.621 56.287 0.104 0.000 0.945 137 K CB 0.011 32.562 32.500 0.085 0.000 0.732 137 K HN 0.222 nan 8.250 nan 0.000 0.451 138 N N 1.392 120.111 118.700 0.031 0.000 2.295 138 N HA -0.007 4.733 4.740 -0.000 0.000 0.221 138 N C -0.458 175.049 175.510 -0.005 0.000 1.129 138 N CA 0.371 53.425 53.050 0.007 0.000 0.836 138 N CB 0.977 39.460 38.487 -0.007 0.000 1.040 138 N HN 0.325 nan 8.380 nan 0.000 0.494 139 T N -3.900 110.659 114.554 0.008 0.000 2.916 139 T HA 0.276 4.626 4.350 -0.000 0.000 0.292 139 T C 1.374 176.081 174.700 0.012 0.000 1.064 139 T CA -0.802 61.296 62.100 -0.002 0.000 1.011 139 T CB 1.588 70.445 68.868 -0.018 0.000 1.152 139 T HN -0.152 nan 8.240 nan 0.000 0.510 140 V N -0.186 119.728 119.914 -0.000 0.000 3.383 140 V HA 0.100 4.220 4.120 -0.000 0.000 0.272 140 V C 1.791 177.871 176.094 -0.024 0.000 1.181 140 V CA 0.914 63.212 62.300 -0.002 0.000 1.171 140 V CB -1.338 30.486 31.823 0.001 0.000 0.800 140 V HN 0.700 nan 8.190 nan 0.000 0.515 141 L N 0.717 121.932 121.223 -0.013 0.000 2.375 141 L HA 0.448 4.788 4.340 -0.000 0.000 0.215 141 L C 2.588 179.428 176.870 -0.051 0.000 1.108 141 L CA 1.489 56.300 54.840 -0.049 0.000 0.830 141 L CB -0.684 41.369 42.059 -0.010 0.000 0.959 141 L HN 0.270 nan 8.230 nan 0.000 0.457 142 A N -0.559 122.269 122.820 0.012 0.000 1.892 142 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 142 A C 2.094 179.665 177.584 -0.022 0.000 1.188 142 A CA 1.878 53.929 52.037 0.024 0.000 0.631 142 A CB -0.495 18.536 19.000 0.052 0.000 0.822 142 A HN 0.454 nan 8.150 nan 0.000 0.447 143 E N -0.311 119.863 120.200 -0.043 0.000 2.333 143 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 143 E C 1.972 178.452 176.600 -0.200 0.000 1.007 143 E CA 1.022 57.396 56.400 -0.044 0.000 0.845 143 E CB -0.270 29.445 29.700 0.025 0.000 0.766 143 E HN 0.468 nan 8.360 nan 0.000 0.507 144 V N 0.853 120.534 119.914 -0.388 0.000 2.788 144 V HA -0.061 4.059 4.120 -0.000 0.000 0.251 144 V C 1.419 177.363 176.094 -0.250 0.000 1.068 144 V CA 0.539 62.429 62.300 -0.683 0.000 1.090 144 V CB -0.178 31.259 31.823 -0.643 0.000 0.710 144 V HN 0.103 nan 8.190 nan 0.000 0.467 145 L N 1.927 123.081 121.223 -0.115 0.000 2.395 145 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 145 L C -1.385 175.499 176.870 0.024 0.000 1.133 145 L CA -1.290 53.540 54.840 -0.016 0.000 0.812 145 L CB 0.321 42.401 42.059 0.035 0.000 1.125 145 L HN 0.057 nan 8.230 nan 0.000 0.452 146 P HA 0.033 nan 4.420 nan 0.000 0.255 146 P C -0.403 176.903 177.300 0.009 0.000 1.357 146 P CA 0.296 63.422 63.100 0.043 0.000 0.839 146 P CB 0.079 31.811 31.700 0.054 0.000 1.356 147 V N -3.334 116.583 119.914 0.004 0.000 3.001 147 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 147 V C -0.111 175.975 176.094 -0.012 0.000 1.099 147 V CA -1.367 60.911 62.300 -0.036 0.000 0.989 147 V CB 2.238 33.990 31.823 -0.118 0.000 1.040 147 V HN -0.241 nan 8.190 nan 0.000 0.434 151 D N 0.120 120.522 120.400 0.003 0.000 2.348 151 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 151 D C 0.586 176.888 176.300 0.004 0.000 0.998 151 D CA 0.916 54.919 54.000 0.006 0.000 0.873 151 D CB 1.131 41.931 40.800 -0.000 0.000 0.925 151 D HN 0.658 nan 8.370 nan 0.000 0.524 152 G N -0.371 108.430 108.800 0.000 0.000 3.183 152 G HA2 0.112 4.072 3.960 -0.000 0.000 0.247 152 G HA3 0.112 4.072 3.960 -0.000 0.000 0.247 152 G C -1.036 173.864 174.900 -0.000 0.000 1.211 152 G CA -0.426 44.672 45.100 -0.004 0.000 0.835 152 G HN -0.143 nan 8.290 nan 0.000 0.604 153 D N 0.757 121.149 120.400 -0.014 0.000 2.531 153 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 153 D C 0.057 176.345 176.300 -0.020 0.000 1.144 153 D CA 0.255 54.243 54.000 -0.020 0.000 0.869 153 D CB 1.118 41.891 40.800 -0.046 0.000 1.160 153 D HN 0.383 nan 8.370 nan 0.000 0.484 154 D N 2.260 122.661 120.400 0.002 0.000 2.479 154 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 154 D C 0.226 176.497 176.300 -0.049 0.000 1.177 154 D CA -0.385 53.604 54.000 -0.018 0.000 0.830 154 D CB -0.106 40.705 40.800 0.018 0.000 1.014 154 D HN 0.186 nan 8.370 nan 0.000 0.503 155 R N 0.213 120.708 120.500 -0.007 0.000 2.537 155 R HA 0.421 4.761 4.340 -0.000 0.000 0.280 155 R C -0.554 175.621 176.300 -0.208 0.000 1.058 155 R CA -0.212 55.901 56.100 0.022 0.000 1.057 155 R CB 1.523 31.912 30.300 0.148 0.000 0.973 155 R HN -0.069 nan 8.270 nan 0.000 0.438 156 V N 4.220 123.825 119.914 -0.516 0.000 2.334 156 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 156 V C -0.189 175.631 176.094 -0.456 0.000 1.016 156 V CA -0.638 61.304 62.300 -0.597 0.000 0.832 156 V CB 1.410 32.544 31.823 -1.148 0.000 0.999 156 V HN 0.657 nan 8.190 nan 0.000 0.439 157 E N 4.842 124.952 120.200 -0.150 0.000 2.167 157 E HA 0.374 4.724 4.350 -0.000 0.000 0.284 157 E C -0.435 176.155 176.600 -0.015 0.000 1.016 157 E CA -0.466 55.944 56.400 0.017 0.000 0.817 157 E CB 1.522 31.328 29.700 0.177 0.000 1.080 157 E HN 0.394 nan 8.360 nan 0.000 0.397 158 K N 4.002 124.396 120.400 -0.009 0.000 2.762 158 K HA 0.213 4.533 4.320 -0.000 0.000 0.180 158 K C -2.006 174.643 176.600 0.082 0.000 1.067 158 K CA -1.694 54.607 56.287 0.024 0.000 0.973 158 K CB 1.549 34.053 32.500 0.006 0.000 1.290 158 K HN 0.190 nan 8.250 nan 0.000 0.604 159 P HA -0.198 nan 4.420 nan 0.000 0.218 159 P C 0.378 177.737 177.300 0.097 0.000 1.146 159 P CA 1.440 64.625 63.100 0.142 0.000 0.813 159 P CB 0.402 32.174 31.700 0.120 0.000 0.778 160 E N -0.575 119.665 120.200 0.066 0.000 2.358 160 E HA 0.286 4.636 4.350 -0.000 0.000 0.195 160 E C 1.152 177.778 176.600 0.044 0.000 1.010 160 E CA 0.524 56.952 56.400 0.047 0.000 0.856 160 E CB -0.783 28.937 29.700 0.033 0.000 0.795 160 E HN 0.250 nan 8.360 nan 0.000 0.504 161 G N 0.708 109.538 108.800 0.051 0.000 2.767 161 G HA2 0.044 4.004 3.960 -0.000 0.000 0.686 161 G HA3 0.044 4.004 3.960 -0.000 0.000 0.686 161 G C -0.669 174.250 174.900 0.033 0.000 1.213 161 G CA -0.418 44.709 45.100 0.045 0.000 0.803 161 G HN 0.248 nan 8.290 nan 0.000 0.603 162 I N -0.809 119.785 120.570 0.040 0.000 2.802 162 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 162 I C 0.747 176.895 176.117 0.051 0.000 1.176 162 I CA -1.649 59.663 61.300 0.020 0.000 1.025 162 I CB 1.124 39.116 38.000 -0.012 0.000 1.243 162 I HN 1.156 nan 8.210 nan 0.000 0.424 163 C N 1.763 121.076 119.300 0.022 0.000 2.459 163 C HA 0.946 5.406 4.460 -0.000 0.000 0.374 163 C C 0.964 175.944 174.990 -0.015 0.000 1.241 163 C CA -0.654 58.396 59.018 0.054 0.000 2.352 163 C CB 0.275 28.033 27.740 0.031 0.000 2.490 163 C HN 1.170 nan 8.230 nan 0.000 0.583 164 A N 1.536 124.372 122.820 0.027 0.000 2.366 164 A HA 0.578 4.898 4.320 -0.000 0.000 0.249 164 A C 0.046 177.424 177.584 -0.344 0.000 1.084 164 A CA -0.068 51.829 52.037 -0.234 0.000 0.794 164 A CB 0.148 19.029 19.000 -0.199 0.000 1.034 164 A HN 0.949 nan 8.150 nan 0.000 0.491 165 E N -0.568 119.343 120.200 -0.482 0.000 2.314 165 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 165 E C -0.858 175.412 176.600 -0.551 0.000 0.884 165 E CA -0.740 55.372 56.400 -0.480 0.000 0.753 165 E CB 2.166 31.706 29.700 -0.267 0.000 1.213 165 E HN 0.848 nan 8.360 nan 0.000 0.432 166 A N 1.940 124.445 122.820 -0.525 0.000 2.309 166 A HA 0.309 4.629 4.320 -0.000 0.000 0.290 166 A C 0.866 178.344 177.584 -0.177 0.000 1.206 166 A CA -0.427 51.422 52.037 -0.313 0.000 0.850 166 A CB 0.073 18.995 19.000 -0.130 0.000 1.118 166 A HN 0.514 nan 8.150 nan 0.000 0.523 167 V N 0.068 119.884 119.914 -0.162 0.000 3.565 167 V HA 0.229 4.349 4.120 -0.000 0.000 0.260 167 V C 0.606 176.655 176.094 -0.075 0.000 1.231 167 V CA 1.016 63.248 62.300 -0.113 0.000 1.100 167 V CB 0.125 31.876 31.823 -0.121 0.000 0.807 167 V HN 0.550 nan 8.190 nan 0.000 0.454 168 S N 2.532 118.189 115.700 -0.073 0.000 2.112 168 S HA 0.419 4.889 4.470 -0.000 0.000 0.151 168 S C -1.920 172.666 174.600 -0.023 0.000 1.723 168 S CA -0.512 57.668 58.200 -0.033 0.000 1.263 168 S CB 1.352 64.547 63.200 -0.008 0.000 1.194 168 S HN 0.467 nan 8.310 nan 0.000 0.419 169 P HA -0.056 nan 4.420 nan 0.000 0.234 169 P C 0.420 177.701 177.300 -0.032 0.000 1.167 169 P CA 0.845 63.940 63.100 -0.010 0.000 0.763 169 P CB 0.122 31.837 31.700 0.024 0.000 0.835 170 E N -2.221 117.964 120.200 -0.025 0.000 2.474 170 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 170 E C 1.014 177.575 176.600 -0.065 0.000 1.041 170 E CA -0.144 56.231 56.400 -0.043 0.000 0.874 170 E CB -1.190 28.490 29.700 -0.032 0.000 0.914 170 E HN 0.354 nan 8.360 nan 0.000 0.498 171 H N 2.271 121.248 119.070 -0.156 0.000 2.964 171 H HA 0.005 4.561 4.556 -0.000 0.000 0.328 171 H C -1.528 173.634 175.328 -0.276 0.000 1.030 171 H CA -1.338 54.575 56.048 -0.225 0.000 1.445 171 H CB 1.095 30.696 29.762 -0.268 0.000 1.449 171 H HN -0.153 nan 8.280 nan 0.000 0.581 172 P HA -0.223 nan 4.420 nan 0.000 0.218 172 P C 1.770 178.955 177.300 -0.192 0.000 1.154 172 P CA 0.975 63.923 63.100 -0.253 0.000 0.872 172 P CB 0.225 31.805 31.700 -0.201 0.000 0.790 173 V N -0.600 119.207 119.914 -0.179 0.000 2.407 173 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 173 V C 2.307 178.142 176.094 -0.432 0.000 1.055 173 V CA 2.201 64.392 62.300 -0.182 0.000 1.049 173 V CB -0.912 30.794 31.823 -0.194 0.000 0.662 173 V HN 0.086 nan 8.190 nan 0.000 0.455 174 V N -2.677 116.904 119.914 -0.554 0.000 3.605 174 V HA 0.337 4.456 4.120 -0.000 0.000 0.284 174 V C 0.756 176.270 176.094 -0.966 0.000 1.386 174 V CA -0.163 61.439 62.300 -1.164 0.000 1.053 174 V CB -0.751 30.791 31.823 -0.468 0.000 0.857 174 V HN 0.495 nan 8.190 nan 0.000 0.436 175 N N 2.146 120.555 118.700 -0.484 0.000 2.359 175 N HA 0.361 5.101 4.740 -0.000 0.000 0.261 175 N C 1.331 176.722 175.510 -0.198 0.000 1.267 175 N CA 1.969 54.867 53.050 -0.253 0.000 0.864 175 N CB 0.382 38.781 38.487 -0.148 0.000 1.063 175 N HN 0.775 nan 8.380 nan 0.000 0.474 176 G N 2.128 110.865 108.800 -0.104 0.000 2.195 176 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 176 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 176 G C -0.038 174.762 174.900 -0.168 0.000 0.984 176 G CA -0.163 44.910 45.100 -0.045 0.000 0.633 176 G HN 0.477 nan 8.290 nan 0.000 0.525 177 F N 2.245 121.819 119.950 -0.627 0.000 2.450 177 F HA 0.641 5.168 4.527 -0.000 0.000 0.339 177 F C 1.130 176.602 175.800 -0.547 0.000 1.146 177 F CA -0.737 56.553 58.000 -1.183 0.000 1.267 177 F CB 1.423 39.990 39.000 -0.723 0.000 1.178 177 F HN 0.572 nan 8.300 nan 0.000 0.585 178 S N -0.382 115.193 115.700 -0.207 0.000 2.625 178 S HA 0.446 4.916 4.470 -0.000 0.000 0.271 178 S C -0.886 173.902 174.600 0.312 0.000 1.161 178 S CA -0.942 57.336 58.200 0.130 0.000 0.820 178 S CB 1.764 65.077 63.200 0.188 0.000 1.137 178 S HN 0.642 nan 8.310 nan 0.000 0.470 179 D N -0.131 120.453 120.400 0.308 0.000 2.737 179 D HA -0.185 4.455 4.640 -0.000 0.000 0.238 179 D C -1.021 175.485 176.300 0.344 0.000 1.157 179 D CA 0.701 54.900 54.000 0.332 0.000 0.694 179 D CB -1.759 39.239 40.800 0.329 0.000 1.021 179 D HN 0.563 nan 8.370 nan 0.000 0.420 180 Y N -0.149 120.277 120.300 0.209 0.000 2.712 180 Y HA 0.215 4.765 4.550 -0.000 0.000 0.333 180 Y C -1.047 174.689 175.900 -0.273 0.000 1.225 180 Y CA -0.735 57.287 58.100 -0.130 0.000 1.499 180 Y CB 0.356 38.793 38.460 -0.040 0.000 1.288 180 Y HN 0.157 nan 8.280 nan 0.000 0.575 181 P HA 0.194 nan 4.420 nan 0.000 0.282 181 P C -0.871 176.271 177.300 -0.264 0.000 1.287 181 P CA -0.478 62.418 63.100 -0.340 0.000 0.792 181 P CB 0.935 32.360 31.700 -0.458 0.000 1.163 182 V N 0.423 120.176 119.914 -0.268 0.000 2.644 182 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 182 V C -0.151 175.668 176.094 -0.458 0.000 1.053 182 V CA 0.098 62.287 62.300 -0.185 0.000 0.987 182 V CB -0.063 31.718 31.823 -0.070 0.000 1.006 182 V HN 0.330 nan 8.190 nan 0.000 0.472 183 F N 3.586 123.491 119.950 -0.075 0.000 2.563 183 F HA 0.509 5.036 4.527 -0.000 0.000 0.316 183 F C 0.187 175.957 175.800 -0.050 0.000 1.076 183 F CA -0.703 57.263 58.000 -0.057 0.000 0.921 183 F CB 1.694 40.606 39.000 -0.147 0.000 1.209 183 F HN 0.140 nan 8.300 nan 0.000 0.462 184 L N 1.887 123.197 121.223 0.145 0.000 2.700 184 L HA 0.542 4.882 4.340 -0.000 0.000 0.234 184 L C 0.488 177.263 176.870 -0.157 0.000 1.156 184 L CA -0.077 54.807 54.840 0.074 0.000 0.946 184 L CB -0.529 41.639 42.059 0.181 0.000 1.216 184 L HN 0.771 nan 8.230 nan 0.000 0.493 185 G N -1.157 107.352 108.800 -0.486 0.000 2.328 185 G HA2 0.401 4.361 3.960 -0.000 0.000 0.299 185 G HA3 0.401 4.361 3.960 -0.000 0.000 0.299 185 G C -2.025 171.957 174.900 -1.531 0.000 1.435 185 G CA -0.278 44.032 45.100 -1.317 0.000 0.865 185 G HN 0.010 nan 8.290 nan 0.000 0.601 186 Y N -1.913 117.297 120.300 -1.816 0.000 2.702 186 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 186 Y C -0.945 174.565 175.900 -0.650 0.000 1.203 186 Y CA -1.567 55.860 58.100 -1.122 0.000 1.072 186 Y CB 0.591 38.660 38.460 -0.650 0.000 1.327 186 Y HN 0.534 nan 8.280 nan 0.000 0.456 187 N N 1.819 120.491 118.700 -0.047 0.000 2.444 187 N HA 0.193 4.933 4.740 -0.000 0.000 0.271 187 N C -1.213 174.229 175.510 -0.112 0.000 1.069 187 N CA -0.750 52.304 53.050 0.007 0.000 0.965 187 N CB 1.140 39.755 38.487 0.213 0.000 1.092 187 N HN 0.604 nan 8.380 nan 0.000 0.476 188 Q N 2.117 121.805 119.800 -0.188 0.000 2.295 188 Q HA 0.551 4.891 4.340 -0.000 0.000 0.259 188 Q C -1.190 174.723 176.000 -0.145 0.000 0.976 188 Q CA -0.485 55.250 55.803 -0.113 0.000 0.923 188 Q CB 0.559 29.209 28.738 -0.146 0.000 1.185 188 Q HN 0.708 nan 8.270 nan 0.000 0.410 189 A N 3.329 126.046 122.820 -0.172 0.000 2.530 189 A HA 0.729 5.049 4.320 -0.000 0.000 0.288 189 A C -1.451 176.047 177.584 -0.144 0.000 1.172 189 A CA -0.638 51.283 52.037 -0.193 0.000 0.733 189 A CB 1.800 20.599 19.000 -0.336 0.000 1.320 189 A HN 0.508 nan 8.150 nan 0.000 0.419 190 V N 1.061 120.907 119.914 -0.114 0.000 2.417 190 V HA 0.605 4.725 4.120 -0.000 0.000 0.291 190 V C 0.760 176.801 176.094 -0.087 0.000 1.024 190 V CA -0.334 61.912 62.300 -0.090 0.000 0.861 190 V CB 1.104 32.891 31.823 -0.060 0.000 0.985 190 V HN 1.332 nan 8.190 nan 0.000 0.436 191 A N 5.725 128.491 122.820 -0.090 0.000 2.511 191 A HA 0.336 4.656 4.320 -0.000 0.000 0.242 191 A C 0.634 178.195 177.584 -0.038 0.000 1.069 191 A CA -0.081 51.913 52.037 -0.072 0.000 0.763 191 A CB -0.027 18.927 19.000 -0.075 0.000 1.001 191 A HN 0.854 nan 8.150 nan 0.000 0.498 192 R N 1.297 121.786 120.500 -0.017 0.000 2.585 192 R HA 0.025 4.365 4.340 -0.000 0.000 0.275 192 R C 0.242 176.544 176.300 0.004 0.000 1.018 192 R CA 0.462 56.563 56.100 0.003 0.000 1.072 192 R CB 0.412 30.727 30.300 0.024 0.000 0.953 192 R HN 0.873 nan 8.270 nan 0.000 0.419 193 D N 0.741 121.144 120.400 0.004 0.000 2.371 193 D HA -0.133 4.507 4.640 -0.000 0.000 0.234 193 D C 0.498 176.807 176.300 0.016 0.000 1.049 193 D CA 0.589 54.592 54.000 0.004 0.000 0.907 193 D CB 0.068 40.868 40.800 -0.001 0.000 0.891 193 D HN 0.386 nan 8.370 nan 0.000 0.531 194 D N -0.035 120.381 120.400 0.026 0.000 2.240 194 D HA 0.180 4.820 4.640 -0.000 0.000 0.206 194 D C 0.640 176.973 176.300 0.055 0.000 0.963 194 D CA 0.458 54.482 54.000 0.041 0.000 0.863 194 D CB 0.255 41.085 40.800 0.050 0.000 0.973 194 D HN 0.278 nan 8.370 nan 0.000 0.501 195 A N 0.046 122.896 122.820 0.050 0.000 2.252 195 A HA 0.435 4.755 4.320 -0.000 0.000 0.305 195 A C -0.550 177.073 177.584 0.066 0.000 1.097 195 A CA -0.524 51.555 52.037 0.070 0.000 0.849 195 A CB 0.640 19.670 19.000 0.050 0.000 1.142 195 A HN -0.040 nan 8.150 nan 0.000 0.499 196 D N 1.149 121.612 120.400 0.104 0.000 2.392 196 D HA 0.366 5.006 4.640 -0.000 0.000 0.228 196 D C -0.787 175.537 176.300 0.039 0.000 1.074 196 D CA -0.020 54.037 54.000 0.095 0.000 0.838 196 D CB 1.507 42.412 40.800 0.175 0.000 1.067 196 D HN 0.119 nan 8.370 nan 0.000 0.511 197 V N 2.900 122.800 119.914 -0.023 0.000 2.455 197 V HA 0.035 4.155 4.120 -0.000 0.000 0.273 197 V C 1.315 177.347 176.094 -0.103 0.000 1.045 197 V CA -0.206 62.042 62.300 -0.087 0.000 0.976 197 V CB 1.510 33.268 31.823 -0.108 0.000 0.993 197 V HN 0.383 nan 8.190 nan 0.000 0.475 198 V N 5.605 125.434 119.914 -0.141 0.000 3.048 198 V HA 0.289 4.409 4.120 -0.000 0.000 0.241 198 V C 0.372 176.359 176.094 -0.178 0.000 1.129 198 V CA 0.690 62.893 62.300 -0.162 0.000 1.128 198 V CB 0.245 31.936 31.823 -0.219 0.000 0.849 198 V HN 0.571 nan 8.190 nan 0.000 0.475 199 L N 0.246 121.338 121.223 -0.218 0.000 2.388 199 L HA 0.661 5.001 4.340 -0.000 0.000 0.264 199 L C -0.313 176.351 176.870 -0.344 0.000 0.998 199 L CA -0.278 54.388 54.840 -0.291 0.000 0.817 199 L CB 2.438 44.330 42.059 -0.278 0.000 1.338 199 L HN 0.240 nan 8.230 nan 0.000 0.414 200 T N -0.684 113.642 114.554 -0.380 0.000 2.907 200 T HA 0.775 5.125 4.350 -0.000 0.000 0.290 200 T C -0.804 173.603 174.700 -0.489 0.000 1.066 200 T CA -0.754 61.103 62.100 -0.405 0.000 1.012 200 T CB 2.551 71.236 68.868 -0.305 0.000 1.184 200 T HN 0.546 nan 8.240 nan 0.000 0.522 201 I N 1.582 121.808 120.570 -0.574 0.000 2.586 201 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 201 I C -0.420 175.346 176.117 -0.584 0.000 1.147 201 I CA -0.391 60.515 61.300 -0.656 0.000 1.047 201 I CB 1.598 38.987 38.000 -1.018 0.000 1.244 201 I HN 0.972 nan 8.210 nan 0.000 0.429 202 N N 5.758 124.256 118.700 -0.337 0.000 2.708 202 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 202 N C 0.216 175.628 175.510 -0.163 0.000 1.097 202 N CA 1.493 54.434 53.050 -0.182 0.000 0.710 202 N CB -0.854 37.594 38.487 -0.065 0.000 1.032 202 N HN 0.880 nan 8.380 nan 0.000 0.551 203 N N -2.461 116.119 118.700 -0.199 0.000 2.900 203 N HA -0.201 4.539 4.740 -0.000 0.000 0.240 203 N C -1.000 174.400 175.510 -0.182 0.000 0.953 203 N CA 1.660 54.608 53.050 -0.169 0.000 0.950 203 N CB -1.032 37.389 38.487 -0.111 0.000 1.102 203 N HN 0.608 nan 8.380 nan 0.000 0.593 204 D N 0.891 121.146 120.400 -0.243 0.000 2.294 204 D HA 0.326 4.966 4.640 -0.000 0.000 0.250 204 D C -2.082 174.021 176.300 -0.329 0.000 1.058 204 D CA -1.142 52.722 54.000 -0.228 0.000 0.950 204 D CB 0.947 41.672 40.800 -0.125 0.000 1.158 204 D HN 0.004 nan 8.370 nan 0.000 0.453 205 P HA 0.011 nan 4.420 nan 0.000 0.269 205 P C 0.204 177.239 177.300 -0.442 0.000 1.209 205 P CA -0.223 62.689 63.100 -0.314 0.000 0.776 205 P CB 1.108 32.660 31.700 -0.246 0.000 0.876 206 L N 3.023 123.953 121.223 -0.488 0.000 2.641 206 L HA 0.419 4.759 4.340 -0.000 0.000 0.207 206 L C -0.098 176.419 176.870 -0.588 0.000 1.049 206 L CA 0.875 55.316 54.840 -0.665 0.000 0.866 206 L CB -0.190 41.391 42.059 -0.796 0.000 1.264 206 L HN 0.202 nan 8.230 nan 0.000 0.483 207 L N 0.974 121.959 121.223 -0.396 0.000 2.325 207 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 207 L C -1.440 175.226 176.870 -0.341 0.000 1.004 207 L CA -0.563 54.101 54.840 -0.293 0.000 0.823 207 L CB 1.643 43.620 42.059 -0.137 0.000 1.236 207 L HN -0.148 nan 8.230 nan 0.000 0.415 208 V N 5.411 125.068 119.914 -0.427 0.000 2.638 208 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 208 V C -0.834 174.985 176.094 -0.458 0.000 1.052 208 V CA -0.508 61.599 62.300 -0.322 0.000 0.885 208 V CB 1.735 33.444 31.823 -0.190 0.000 0.999 208 V HN 0.498 nan 8.190 nan 0.000 0.424 209 F N 2.199 122.140 119.950 -0.016 0.000 2.469 209 F HA 0.905 5.432 4.527 -0.000 0.000 0.332 209 F C 0.813 176.680 175.800 0.112 0.000 1.103 209 F CA -0.167 57.883 58.000 0.084 0.000 0.979 209 F CB 2.318 41.392 39.000 0.124 0.000 1.137 209 F HN 0.674 nan 8.300 nan 0.000 0.463 210 G N 1.363 110.347 108.800 0.306 0.000 2.870 210 G HA2 0.717 4.677 3.960 -0.000 0.000 0.299 210 G HA3 0.717 4.677 3.960 -0.000 0.000 0.299 210 G C -1.680 173.354 174.900 0.223 0.000 1.324 210 G CA -0.771 44.465 45.100 0.227 0.000 0.808 210 G HN 0.482 nan 8.290 nan 0.000 0.535 211 E N -1.405 118.903 120.200 0.180 0.000 2.393 211 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 211 E C -2.156 174.573 176.600 0.214 0.000 0.918 211 E CA -0.758 55.740 56.400 0.163 0.000 0.773 211 E CB 3.260 33.023 29.700 0.104 0.000 1.275 211 E HN 0.396 nan 8.360 nan 0.000 0.451 212 Y N 2.168 122.493 120.300 0.042 0.000 2.317 212 Y HA 0.118 4.668 4.550 -0.000 0.000 0.329 212 Y C 0.167 176.076 175.900 0.016 0.000 1.101 212 Y CA -0.058 58.061 58.100 0.032 0.000 1.228 212 Y CB 0.223 38.706 38.460 0.038 0.000 1.123 212 Y HN 0.772 nan 8.280 nan 0.000 0.457 213 Q N 1.491 121.069 119.800 -0.369 0.000 1.918 213 Q HA -0.439 3.901 4.340 -0.000 0.000 0.390 213 Q C 0.981 176.915 176.000 -0.110 0.000 0.761 213 Q CA 2.285 57.929 55.803 -0.265 0.000 0.885 213 Q CB -0.547 27.981 28.738 -0.350 0.000 3.219 213 Q HN 0.881 nan 8.270 nan 0.000 0.778 214 Q N 0.206 119.955 119.800 -0.084 0.000 2.230 214 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 214 Q C 0.893 176.873 176.000 -0.034 0.000 0.963 214 Q CA 0.736 56.507 55.803 -0.054 0.000 0.866 214 Q CB 0.032 28.736 28.738 -0.057 0.000 0.931 214 Q HN 0.421 nan 8.270 nan 0.000 0.452 215 G N 0.532 109.328 108.800 -0.006 0.000 2.547 215 G HA2 0.366 4.326 3.960 -0.000 0.000 0.291 215 G HA3 0.366 4.326 3.960 -0.000 0.000 0.291 215 G C -0.708 174.237 174.900 0.075 0.000 1.211 215 G CA -0.480 44.630 45.100 0.015 0.000 0.950 215 G HN -0.048 nan 8.290 nan 0.000 0.504 216 K N -0.583 119.871 120.400 0.090 0.000 2.375 216 K HA 0.619 4.939 4.320 -0.000 0.000 0.249 216 K C -0.566 176.150 176.600 0.194 0.000 0.942 216 K CA -0.620 55.753 56.287 0.143 0.000 0.806 216 K CB 2.276 34.843 32.500 0.113 0.000 1.227 216 K HN 0.696 nan 8.250 nan 0.000 0.430 217 T N -1.709 112.986 114.554 0.236 0.000 2.906 217 T HA 0.863 5.213 4.350 -0.000 0.000 0.295 217 T C -1.041 173.787 174.700 0.214 0.000 1.061 217 T CA -0.953 61.266 62.100 0.198 0.000 1.000 217 T CB 1.983 70.935 68.868 0.140 0.000 1.103 217 T HN 0.607 nan 8.240 nan 0.000 0.486 218 A N 0.460 123.349 122.820 0.115 0.000 2.574 218 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 218 A C -1.004 176.580 177.584 0.001 0.000 1.062 218 A CA -0.864 51.141 52.037 -0.054 0.000 0.686 218 A CB 1.220 20.190 19.000 -0.050 0.000 1.285 218 A HN 1.102 nan 8.150 nan 0.000 0.403 219 C N 1.147 120.413 119.300 -0.056 0.000 2.535 219 C HA 0.759 5.219 4.460 -0.000 0.000 0.319 219 C C -0.466 174.602 174.990 0.130 0.000 1.171 219 C CA -0.526 58.577 59.018 0.143 0.000 1.394 219 C CB 0.525 28.366 27.740 0.168 0.000 1.990 219 C HN 0.830 nan 8.230 nan 0.000 0.466 223 D N 0.569 121.511 120.400 0.903 0.000 2.294 223 D HA 0.371 5.011 4.640 -0.000 0.000 0.250 223 D C 1.377 178.244 176.300 0.945 0.000 1.058 223 D CA -0.169 54.313 54.000 0.804 0.000 0.950 223 D CB 1.462 42.621 40.800 0.599 0.000 1.158 223 D HN 0.707 nan 8.370 nan 0.000 0.453 224 C N -0.060 119.641 119.300 0.668 0.000 2.618 224 C HA 0.449 4.909 4.460 -0.000 0.000 0.264 224 C C 0.754 176.092 174.990 0.581 0.000 1.334 224 C CA -0.553 58.831 59.018 0.610 0.000 1.731 224 C CB -1.044 26.669 27.740 -0.046 0.000 1.852 224 C HN 0.251 nan 8.230 nan 0.000 0.566 225 S N 0.285 116.278 115.700 0.488 0.000 2.651 225 S HA 0.651 5.121 4.470 -0.000 0.000 0.279 225 S C -2.970 171.811 174.600 0.302 0.000 1.148 225 S CA -0.510 57.897 58.200 0.344 0.000 0.837 225 S CB 1.628 64.988 63.200 0.267 0.000 1.138 225 S HN 0.002 nan 8.310 nan 0.000 0.478 226 P HA 0.131 nan 4.420 nan 0.000 0.270 226 P C 0.465 177.828 177.300 0.105 0.000 1.223 226 P CA -0.049 63.159 63.100 0.179 0.000 0.785 226 P CB 0.181 31.961 31.700 0.133 0.000 0.923 227 H N 0.051 119.087 119.070 -0.056 0.000 2.544 227 H HA 0.022 4.578 4.556 -0.000 0.000 0.269 227 H C 0.987 176.504 175.328 0.315 0.000 0.970 227 H CA 0.733 56.836 56.048 0.091 0.000 1.219 227 H CB -0.554 29.237 29.762 0.049 0.000 1.421 227 H HN 0.339 nan 8.280 nan 0.000 0.555 228 W N 2.683 123.810 121.300 -0.288 0.000 2.379 228 W HA 0.180 4.840 4.660 0.000 0.000 0.307 228 W C 1.486 178.130 176.519 0.209 0.000 1.200 228 W CA 0.920 58.212 57.345 -0.090 0.000 1.297 228 W CB -0.849 28.624 29.460 0.022 0.000 1.140 228 W HN 0.275 nan 8.180 nan 0.000 0.507 229 G N 1.142 110.291 108.800 0.581 0.000 2.372 229 G HA2 0.346 4.306 3.960 -0.000 0.000 0.286 229 G HA3 0.346 4.306 3.960 -0.000 0.000 0.286 229 G C 0.190 175.311 174.900 0.368 0.000 1.153 229 G CA -0.181 45.302 45.100 0.638 0.000 0.985 229 G HN -0.012 nan 8.290 nan 0.000 0.429 230 T N 0.983 115.661 114.554 0.207 0.000 2.882 230 T HA 0.183 4.533 4.350 -0.000 0.000 0.287 230 T C 1.311 176.060 174.700 0.083 0.000 1.014 230 T CA -0.617 61.545 62.100 0.103 0.000 1.049 230 T CB 1.608 70.476 68.868 0.001 0.000 1.001 230 T HN 0.355 nan 8.240 nan 0.000 0.525 231 Q N 0.399 120.206 119.800 0.011 0.000 2.152 231 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 231 Q C 2.252 178.216 176.000 -0.060 0.000 0.985 231 Q CA 1.844 57.604 55.803 -0.071 0.000 0.863 231 Q CB -0.546 28.144 28.738 -0.079 0.000 0.904 231 Q HN 0.965 nan 8.270 nan 0.000 0.422 232 Q N -0.649 119.147 119.800 -0.006 0.000 2.124 232 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 232 Q C 0.654 176.726 176.000 0.119 0.000 0.977 232 Q CA 0.381 56.201 55.803 0.028 0.000 0.850 232 Q CB -0.030 28.711 28.738 0.005 0.000 0.901 232 Q HN 0.179 nan 8.270 nan 0.000 0.429 236 W N 5.101 126.393 121.300 -0.014 0.000 2.264 236 W HA 0.432 5.092 4.660 -0.000 0.000 0.331 236 W C -2.232 174.264 176.519 -0.038 0.000 1.364 236 W CA -1.083 56.285 57.345 0.038 0.000 1.253 236 W CB 0.515 30.101 29.460 0.210 0.000 1.215 236 W HN 0.031 nan 8.180 nan 0.000 0.561 237 P HA -0.181 nan 4.420 nan 0.000 0.221 237 P C 0.575 177.187 177.300 -1.147 0.000 1.145 237 P CA 1.719 64.327 63.100 -0.821 0.000 0.795 237 P CB -0.068 30.990 31.700 -1.070 0.000 0.775 238 F N -4.424 114.747 119.950 -1.298 0.000 2.639 238 F HA 0.225 4.752 4.527 -0.000 0.000 0.302 238 F C 1.852 177.157 175.800 -0.825 0.000 1.097 238 F CA -0.694 56.416 58.000 -1.483 0.000 1.294 238 F CB -0.906 36.507 39.000 -2.644 0.000 1.027 238 F HN -0.144 nan 8.300 nan 0.000 0.550 239 Y N 1.191 121.344 120.300 -0.244 0.000 2.097 239 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 239 Y C 2.394 178.362 175.900 0.114 0.000 1.152 239 Y CA 2.432 60.608 58.100 0.125 0.000 1.136 239 Y CB -0.532 38.013 38.460 0.141 0.000 0.975 239 Y HN 0.008 nan 8.280 nan 0.000 0.498 240 T N 0.113 114.747 114.554 0.134 0.000 2.737 240 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 240 T C 1.350 176.088 174.700 0.063 0.000 1.038 240 T CA 1.583 63.728 62.100 0.074 0.000 1.144 240 T CB -0.393 68.477 68.868 0.003 0.000 0.866 240 T HN 0.356 nan 8.240 nan 0.000 0.434 241 D N 1.013 121.426 120.400 0.022 0.000 2.144 241 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 241 D C 2.032 178.489 176.300 0.263 0.000 0.984 241 D CA 0.449 54.532 54.000 0.139 0.000 0.834 241 D CB -0.510 40.393 40.800 0.171 0.000 0.955 241 D HN 0.178 nan 8.370 nan 0.000 0.465 242 L N -0.217 121.111 121.223 0.174 0.000 1.970 242 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 242 L C 2.042 178.886 176.870 -0.043 0.000 1.071 242 L CA 1.833 56.775 54.840 0.170 0.000 0.751 242 L CB -1.006 41.034 42.059 -0.031 0.000 0.889 242 L HN 0.110 nan 8.230 nan 0.000 0.432 243 W N -1.377 119.951 121.300 0.047 0.000 2.388 243 W HA -0.070 4.590 4.660 0.000 0.000 0.294 243 W C 2.500 179.066 176.519 0.080 0.000 1.212 243 W CA 0.982 58.329 57.345 0.003 0.000 1.271 243 W CB -0.674 28.695 29.460 -0.152 0.000 1.126 243 W HN -0.048 nan 8.180 nan 0.000 0.535 244 V N 1.231 121.310 119.914 0.274 0.000 2.270 244 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 244 V C 2.030 178.254 176.094 0.217 0.000 1.043 244 V CA 2.069 64.495 62.300 0.210 0.000 1.014 244 V CB -0.853 31.056 31.823 0.143 0.000 0.645 244 V HN 0.168 nan 8.190 nan 0.000 0.447 245 N N 0.384 119.215 118.700 0.219 0.000 2.104 245 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 245 N C 2.058 177.729 175.510 0.268 0.000 1.024 245 N CA 2.101 55.280 53.050 0.216 0.000 0.853 245 N CB -0.773 37.828 38.487 0.189 0.000 1.008 245 N HN 0.675 nan 8.380 nan 0.000 0.424 246 T N -0.155 114.582 114.554 0.304 0.000 2.857 246 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 246 T C 2.087 177.053 174.700 0.443 0.000 1.048 246 T CA 0.430 62.796 62.100 0.444 0.000 1.139 246 T CB -0.321 68.815 68.868 0.448 0.000 0.874 246 T HN 0.086 nan 8.240 nan 0.000 0.455 247 L N 0.273 121.708 121.223 0.353 0.000 2.012 247 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 247 L C 3.163 180.191 176.870 0.262 0.000 1.073 247 L CA 1.958 56.978 54.840 0.300 0.000 0.748 247 L CB -0.599 41.616 42.059 0.260 0.000 0.891 247 L HN 0.355 nan 8.230 nan 0.000 0.431 248 Q N -0.850 119.095 119.800 0.241 0.000 2.119 248 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 248 Q C 2.001 178.113 176.000 0.186 0.000 0.972 248 Q CA 1.519 57.434 55.803 0.186 0.000 0.847 248 Q CB -0.150 28.686 28.738 0.164 0.000 0.903 248 Q HN 0.352 nan 8.270 nan 0.000 0.433 249 F N 0.618 120.627 119.950 0.097 0.000 2.134 249 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 249 F C 1.703 177.551 175.800 0.080 0.000 1.097 249 F CA 1.518 59.541 58.000 0.038 0.000 1.264 249 F CB 0.009 38.974 39.000 -0.057 0.000 1.001 249 F HN 0.228 nan 8.300 nan 0.000 0.479 250 I N -1.887 118.838 120.570 0.259 0.000 3.883 250 I HA 0.421 4.591 4.170 -0.000 0.000 0.326 250 I C 0.909 177.098 176.117 0.120 0.000 1.283 250 I CA -0.195 61.227 61.300 0.202 0.000 1.161 250 I CB -0.970 37.248 38.000 0.365 0.000 1.012 250 I HN 0.005 nan 8.210 nan 0.000 0.421 251 A N 2.184 125.067 122.820 0.106 0.000 2.520 251 A HA 0.133 4.452 4.320 -0.000 0.000 0.235 251 A C 0.654 178.260 177.584 0.036 0.000 1.065 251 A CA -0.212 51.881 52.037 0.093 0.000 0.764 251 A CB 0.068 19.126 19.000 0.097 0.000 1.002 251 A HN 0.611 nan 8.150 nan 0.000 0.502 252 R N 0.703 121.226 120.500 0.039 0.000 2.566 252 R HA 0.212 4.552 4.340 -0.000 0.000 0.273 252 R C -0.329 175.966 176.300 -0.009 0.000 0.981 252 R CA 1.152 57.250 56.100 -0.003 0.000 1.091 252 R CB -0.006 30.296 30.300 0.003 0.000 0.924 252 R HN 0.806 nan 8.270 nan 0.000 0.411 253 K N 0.000 120.382 120.400 -0.030 0.000 2.780 253 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 253 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 253 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543