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 1pd5_1_L DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.830 174.700 0.216 0.000 1.109 6 T CA 0.000 62.157 62.100 0.095 0.000 1.349 6 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 7 G N 2.735 111.666 108.800 0.218 0.000 2.630 7 G HA2 0.495 4.457 3.960 0.002 0.000 0.236 7 G HA3 0.495 4.457 3.960 0.002 0.000 0.236 7 G C -0.479 174.699 174.900 0.463 0.000 1.248 7 G CA 0.087 45.339 45.100 0.254 0.000 0.844 7 G HN 1.355 nan 8.290 nan 0.000 0.588 8 Y N -1.845 118.558 120.300 0.171 0.000 2.655 8 Y HA 0.782 5.334 4.550 0.002 0.000 0.336 8 Y C -0.336 175.558 175.900 -0.010 0.000 1.154 8 Y CA -0.930 57.235 58.100 0.109 0.000 1.055 8 Y CB 1.549 40.051 38.460 0.069 0.000 1.295 8 Y HN 0.786 nan 8.280 nan 0.000 0.465 9 T N -0.997 113.498 114.554 -0.098 0.000 2.991 9 T HA 0.349 4.700 4.350 0.002 0.000 0.303 9 T C -0.828 173.768 174.700 -0.173 0.000 1.015 9 T CA -0.730 61.235 62.100 -0.225 0.000 1.007 9 T CB 1.187 69.954 68.868 -0.168 0.000 1.034 9 T HN 0.825 nan 8.240 nan 0.000 0.446 10 T N 3.128 117.572 114.554 -0.183 0.000 2.902 10 T HA 0.252 4.604 4.350 0.002 0.000 0.301 10 T C 0.604 175.182 174.700 -0.202 0.000 1.012 10 T CA -0.082 61.943 62.100 -0.126 0.000 1.151 10 T CB 0.127 68.944 68.868 -0.086 0.000 0.946 10 T HN 0.631 nan 8.240 nan 0.000 0.542 11 V N 5.533 125.279 119.914 -0.281 0.000 2.485 11 V HA -0.003 4.118 4.120 0.002 0.000 0.287 11 V C 1.064 176.968 176.094 -0.316 0.000 1.022 11 V CA -0.152 61.901 62.300 -0.411 0.000 1.067 11 V CB 0.588 31.992 31.823 -0.699 0.000 0.967 11 V HN 0.811 nan 8.190 nan 0.000 0.479 12 D N 5.344 125.590 120.400 -0.255 0.000 2.441 12 D HA 0.087 4.728 4.640 0.002 0.000 0.243 12 D C 1.267 177.490 176.300 -0.128 0.000 1.257 12 D CA 0.159 54.063 54.000 -0.160 0.000 1.027 12 D CB 0.412 41.145 40.800 -0.113 0.000 1.084 12 D HN 0.529 nan 8.370 nan 0.000 0.514 13 I N 1.613 122.115 120.570 -0.113 0.000 2.335 13 I HA -0.347 3.824 4.170 0.002 0.000 0.251 13 I C 2.505 178.676 176.117 0.091 0.000 1.129 13 I CA 0.869 62.183 61.300 0.023 0.000 1.402 13 I CB -0.285 37.715 38.000 0.001 0.000 1.069 13 I HN 0.329 nan 8.210 nan 0.000 0.424 14 S N 0.757 116.472 115.700 0.025 0.000 2.374 14 S HA -0.264 4.207 4.470 0.002 0.000 0.227 14 S C 1.709 176.321 174.600 0.020 0.000 1.037 14 S CA 1.254 59.465 58.200 0.020 0.000 1.024 14 S CB -0.261 62.938 63.200 -0.002 0.000 0.861 14 S HN 0.376 nan 8.310 nan 0.000 0.456 15 Q N -0.310 119.495 119.800 0.009 0.000 2.201 15 Q HA 0.386 4.727 4.340 0.002 0.000 0.236 15 Q C -1.303 174.687 176.000 -0.017 0.000 0.857 15 Q CA -0.266 55.521 55.803 -0.027 0.000 1.025 15 Q CB -0.053 28.656 28.738 -0.048 0.000 1.124 15 Q HN 0.732 nan 8.270 nan 0.000 0.473 16 W N 0.907 122.101 121.300 -0.176 0.000 2.349 16 W HA 0.262 4.924 4.660 0.002 0.000 0.309 16 W C 0.534 176.984 176.519 -0.116 0.000 1.083 16 W CA -0.949 56.290 57.345 -0.176 0.000 1.224 16 W CB 0.594 29.977 29.460 -0.128 0.000 1.256 16 W HN 0.284 nan 8.180 nan 0.000 0.461 17 H N 3.900 122.990 119.070 0.034 0.000 2.518 17 H HA -0.068 4.489 4.556 0.002 0.000 0.292 17 H C 1.206 176.371 175.328 -0.271 0.000 1.068 17 H CA 1.376 57.368 56.048 -0.093 0.000 1.275 17 H CB 0.229 29.978 29.762 -0.022 0.000 1.375 17 H HN 0.399 nan 8.280 nan 0.000 0.563 18 R N 0.941 120.971 120.500 -0.783 0.000 2.397 18 R HA 0.016 4.357 4.340 0.002 0.000 0.241 18 R C 2.154 178.059 176.300 -0.659 0.000 0.914 18 R CA -0.095 55.596 56.100 -0.682 0.000 1.071 18 R CB 0.415 30.095 30.300 -1.032 0.000 1.116 18 R HN 0.313 nan 8.270 nan 0.000 0.524 19 K N 1.423 121.489 120.400 -0.557 0.000 2.117 19 K HA -0.316 4.005 4.320 0.002 0.000 0.215 19 K C 1.428 177.985 176.600 -0.072 0.000 1.053 19 K CA 2.077 58.295 56.287 -0.116 0.000 0.935 19 K CB -0.253 32.282 32.500 0.059 0.000 0.719 19 K HN 0.230 nan 8.250 nan 0.000 0.460 20 E N 0.146 120.230 120.200 -0.193 0.000 2.110 20 E HA -0.183 4.169 4.350 0.002 0.000 0.193 20 E C 1.829 178.249 176.600 -0.301 0.000 0.988 20 E CA 1.373 57.607 56.400 -0.278 0.000 0.804 20 E CB -0.015 29.453 29.700 -0.386 0.000 0.745 20 E HN 0.645 nan 8.360 nan 0.000 0.458 21 H N -1.434 117.588 119.070 -0.079 0.000 2.436 21 H HA -0.011 4.546 4.556 0.002 0.000 0.294 21 H C 1.529 176.936 175.328 0.131 0.000 1.048 21 H CA 1.151 57.195 56.048 -0.007 0.000 1.353 21 H CB -0.189 29.661 29.762 0.147 0.000 1.414 21 H HN 0.165 nan 8.280 nan 0.000 0.536 22 F N 1.816 121.811 119.950 0.075 0.000 2.171 22 F HA -0.161 4.367 4.527 0.002 0.000 0.300 22 F C 1.924 177.805 175.800 0.135 0.000 1.090 22 F CA 1.370 59.462 58.000 0.154 0.000 1.293 22 F CB 0.160 39.274 39.000 0.190 0.000 1.013 22 F HN 0.125 nan 8.300 nan 0.000 0.486 23 E N -0.067 120.220 120.200 0.145 0.000 2.072 23 E HA -0.137 4.215 4.350 0.002 0.000 0.190 23 E C 2.330 178.888 176.600 -0.071 0.000 0.982 23 E CA 0.921 57.357 56.400 0.060 0.000 0.803 23 E CB -0.351 29.380 29.700 0.053 0.000 0.755 23 E HN 0.459 nan 8.360 nan 0.000 0.453 24 A N 0.398 123.120 122.820 -0.165 0.000 1.929 24 A HA -0.081 4.240 4.320 0.002 0.000 0.216 24 A C 1.701 179.105 177.584 -0.301 0.000 1.176 24 A CA 0.914 52.766 52.037 -0.310 0.000 0.628 24 A CB -0.502 18.177 19.000 -0.535 0.000 0.816 24 A HN 0.211 nan 8.150 nan 0.000 0.444 25 F N -0.794 119.130 119.950 -0.045 0.000 2.765 25 F HA 0.034 4.562 4.527 0.002 0.000 0.302 25 F C 2.337 178.142 175.800 0.009 0.000 1.111 25 F CA 0.061 58.062 58.000 0.002 0.000 1.359 25 F CB 0.410 39.456 39.000 0.077 0.000 1.097 25 F HN 0.165 nan 8.300 nan 0.000 0.577 26 Q N -0.111 119.677 119.800 -0.020 0.000 2.354 26 Q HA 0.020 4.362 4.340 0.002 0.000 0.203 26 Q C 1.476 177.495 176.000 0.032 0.000 0.933 26 Q CA 0.828 56.593 55.803 -0.064 0.000 0.901 26 Q CB 0.214 28.785 28.738 -0.278 0.000 1.007 26 Q HN 0.386 nan 8.270 nan 0.000 0.495 27 S N -0.666 115.043 115.700 0.015 0.000 4.089 27 S HA 0.106 4.578 4.470 0.002 0.000 0.191 27 S C 1.458 176.073 174.600 0.025 0.000 0.964 27 S CA 0.121 58.331 58.200 0.016 0.000 1.612 27 S CB -0.756 62.436 63.200 -0.014 0.000 0.736 27 S HN 0.018 nan 8.310 nan 0.000 0.773 28 V N 1.831 121.739 119.914 -0.010 0.000 2.343 28 V HA 0.018 4.139 4.120 0.002 0.000 0.247 28 V C 2.117 178.215 176.094 0.007 0.000 1.051 28 V CA 2.168 64.464 62.300 -0.006 0.000 1.036 28 V CB -1.038 30.771 31.823 -0.023 0.000 0.654 28 V HN 0.761 nan 8.190 nan 0.000 0.451 29 A N -0.856 121.952 122.820 -0.020 0.000 2.278 29 A HA 0.161 4.482 4.320 0.002 0.000 0.212 29 A C 1.217 178.954 177.584 0.255 0.000 1.213 29 A CA 0.081 52.139 52.037 0.035 0.000 0.840 29 A CB -0.525 18.390 19.000 -0.140 0.000 0.866 29 A HN 0.727 nan 8.150 nan 0.000 0.489 30 Q N 0.586 120.530 119.800 0.239 0.000 2.757 30 Q HA 0.083 4.424 4.340 0.002 0.000 0.366 30 Q C -0.390 175.713 176.000 0.172 0.000 1.083 30 Q CA 0.939 56.905 55.803 0.272 0.000 1.146 30 Q CB -0.135 28.736 28.738 0.221 0.000 1.060 30 Q HN 0.815 nan 8.270 nan 0.000 0.416 31 C N 0.990 120.341 119.300 0.084 0.000 3.181 31 C HA 0.714 5.176 4.460 0.002 0.000 0.362 31 C C -0.208 174.700 174.990 -0.136 0.000 1.125 31 C CA -0.946 58.084 59.018 0.020 0.000 1.265 31 C CB 1.269 29.075 27.740 0.111 0.000 1.632 31 C HN 0.822 nan 8.230 nan 0.000 0.525 32 T N 0.820 115.330 114.554 -0.073 0.000 2.944 32 T HA 0.889 5.240 4.350 0.002 0.000 0.284 32 T C -0.920 173.852 174.700 0.120 0.000 1.010 32 T CA -0.164 61.888 62.100 -0.080 0.000 1.025 32 T CB 1.140 69.990 68.868 -0.031 0.000 1.079 32 T HN 1.698 nan 8.240 nan 0.000 0.516 33 Y N -0.042 120.224 120.300 -0.057 0.000 2.609 33 Y HA 0.717 5.268 4.550 0.002 0.000 0.336 33 Y C -1.218 174.671 175.900 -0.019 0.000 1.129 33 Y CA -1.347 56.732 58.100 -0.035 0.000 1.040 33 Y CB 0.888 39.320 38.460 -0.047 0.000 1.310 33 Y HN 0.604 nan 8.280 nan 0.000 0.460 34 N N 0.904 119.675 118.700 0.118 0.000 2.238 34 N HA 0.534 5.276 4.740 0.002 0.000 0.302 34 N C -1.789 173.797 175.510 0.127 0.000 1.072 34 N CA -0.851 52.235 53.050 0.059 0.000 0.792 34 N CB 2.318 40.834 38.487 0.049 0.000 1.425 34 N HN 0.650 nan 8.380 nan 0.000 0.478 35 Q N 0.410 120.280 119.800 0.118 0.000 2.359 35 Q HA 0.544 4.885 4.340 0.002 0.000 0.274 35 Q C -1.406 174.701 176.000 0.177 0.000 1.074 35 Q CA -0.740 55.149 55.803 0.143 0.000 0.810 35 Q CB 2.480 31.301 28.738 0.138 0.000 1.342 35 Q HN 0.460 nan 8.270 nan 0.000 0.427 36 T N 1.353 116.025 114.554 0.196 0.000 2.812 36 T HA 0.513 4.864 4.350 0.002 0.000 0.282 36 T C -0.860 173.966 174.700 0.211 0.000 0.990 36 T CA -0.398 61.863 62.100 0.268 0.000 0.960 36 T CB 1.456 70.522 68.868 0.331 0.000 0.948 36 T HN 0.248 nan 8.240 nan 0.000 0.438 37 V N 2.835 122.874 119.914 0.209 0.000 3.096 37 V HA 0.449 4.570 4.120 0.002 0.000 0.319 37 V C -0.715 175.459 176.094 0.133 0.000 1.103 37 V CA -0.849 61.543 62.300 0.152 0.000 1.016 37 V CB 2.195 34.096 31.823 0.130 0.000 1.090 37 V HN 0.717 nan 8.190 nan 0.000 0.449 38 Q N 3.132 122.998 119.800 0.110 0.000 2.636 38 Q HA 0.352 4.693 4.340 0.002 0.000 0.233 38 Q C -0.546 175.488 176.000 0.056 0.000 1.143 38 Q CA -0.308 55.554 55.803 0.099 0.000 0.969 38 Q CB 0.971 29.797 28.738 0.147 0.000 1.185 38 Q HN 0.481 nan 8.270 nan 0.000 0.546 39 L N 2.113 123.367 121.223 0.051 0.000 2.490 39 L HA 0.032 4.374 4.340 0.002 0.000 0.274 39 L C 0.305 177.185 176.870 0.017 0.000 1.201 39 L CA 0.558 55.428 54.840 0.051 0.000 0.869 39 L CB 0.703 42.814 42.059 0.087 0.000 1.123 39 L HN 0.439 nan 8.230 nan 0.000 0.484 40 D N 5.202 125.613 120.400 0.019 0.000 2.402 40 D HA 0.081 4.723 4.640 0.002 0.000 0.235 40 D C 1.072 177.395 176.300 0.038 0.000 1.226 40 D CA -0.216 53.786 54.000 0.002 0.000 0.918 40 D CB 0.354 41.158 40.800 0.007 0.000 1.043 40 D HN 0.513 nan 8.370 nan 0.000 0.506 41 I N 0.485 121.076 120.570 0.034 0.000 3.793 41 I HA 0.037 4.208 4.170 0.002 0.000 0.315 41 I C 1.298 177.466 176.117 0.085 0.000 1.275 41 I CA -0.361 61.022 61.300 0.139 0.000 1.214 41 I CB -0.124 38.021 38.000 0.242 0.000 1.018 41 I HN 0.012 nan 8.210 nan 0.000 0.439 42 T N 2.193 116.749 114.554 0.003 0.000 2.531 42 T HA -0.366 3.986 4.350 0.002 0.000 0.261 42 T C 2.129 176.847 174.700 0.030 0.000 1.141 42 T CA 2.517 64.611 62.100 -0.011 0.000 1.176 42 T CB -0.731 68.125 68.868 -0.020 0.000 0.863 42 T HN 0.627 nan 8.240 nan 0.000 0.424 43 A N 1.150 124.011 122.820 0.069 0.000 1.865 43 A HA -0.060 4.261 4.320 0.002 0.000 0.217 43 A C 2.073 179.734 177.584 0.128 0.000 1.191 43 A CA 1.992 54.079 52.037 0.084 0.000 0.623 43 A CB -1.195 17.865 19.000 0.099 0.000 0.826 43 A HN 0.444 nan 8.150 nan 0.000 0.444 44 F N 0.560 120.545 119.950 0.058 0.000 2.063 44 F HA -0.234 4.294 4.527 0.002 0.000 0.298 44 F C 2.002 177.863 175.800 0.101 0.000 1.109 44 F CA 1.960 60.021 58.000 0.102 0.000 1.212 44 F CB -0.559 38.496 39.000 0.092 0.000 0.973 44 F HN 0.241 nan 8.300 nan 0.000 0.480 45 L N 0.190 121.349 121.223 -0.107 0.000 2.079 45 L HA -0.260 4.081 4.340 0.002 0.000 0.210 45 L C 2.454 179.236 176.870 -0.147 0.000 1.081 45 L CA 1.751 56.489 54.840 -0.170 0.000 0.752 45 L CB -0.539 41.429 42.059 -0.153 0.000 0.896 45 L HN 0.174 nan 8.230 nan 0.000 0.433 46 K N -0.823 119.521 120.400 -0.092 0.000 2.057 46 K HA -0.139 4.182 4.320 0.002 0.000 0.207 46 K C 1.897 178.438 176.600 -0.098 0.000 1.049 46 K CA 2.002 58.245 56.287 -0.074 0.000 0.931 46 K CB -0.191 32.282 32.500 -0.044 0.000 0.714 46 K HN 0.412 nan 8.250 nan 0.000 0.440 47 T N 0.901 115.387 114.554 -0.112 0.000 2.821 47 T HA -0.095 4.257 4.350 0.002 0.000 0.267 47 T C 1.992 176.580 174.700 -0.187 0.000 1.046 47 T CA 1.041 63.048 62.100 -0.156 0.000 1.139 47 T CB -0.122 68.680 68.868 -0.109 0.000 0.871 47 T HN -0.055 nan 8.240 nan 0.000 0.454 48 V N 1.317 121.102 119.914 -0.214 0.000 2.358 48 V HA -0.108 4.014 4.120 0.002 0.000 0.246 48 V C 2.609 178.661 176.094 -0.070 0.000 1.047 48 V CA 1.375 63.607 62.300 -0.113 0.000 1.035 48 V CB -0.391 31.292 31.823 -0.233 0.000 0.658 48 V HN 0.387 nan 8.190 nan 0.000 0.452 49 K N 0.542 120.893 120.400 -0.082 0.000 2.057 49 K HA -0.188 4.134 4.320 0.002 0.000 0.207 49 K C 2.241 178.795 176.600 -0.077 0.000 1.049 49 K CA 1.554 57.809 56.287 -0.052 0.000 0.931 49 K CB -0.216 32.257 32.500 -0.045 0.000 0.714 49 K HN 0.512 nan 8.250 nan 0.000 0.440 50 K N 0.325 120.666 120.400 -0.098 0.000 2.243 50 K HA -0.022 4.300 4.320 0.002 0.000 0.201 50 K C 0.943 177.456 176.600 -0.145 0.000 1.051 50 K CA 0.969 57.194 56.287 -0.104 0.000 0.970 50 K CB 0.048 32.492 32.500 -0.094 0.000 0.755 50 K HN 0.021 nan 8.250 nan 0.000 0.465 51 N N 1.805 120.389 118.700 -0.194 0.000 2.383 51 N HA 0.005 4.747 4.740 0.002 0.000 0.192 51 N C -0.777 174.438 175.510 -0.492 0.000 1.141 51 N CA 0.157 53.026 53.050 -0.301 0.000 0.851 51 N CB 0.193 38.521 38.487 -0.265 0.000 0.976 51 N HN 0.175 nan 8.380 nan 0.000 0.465 52 K N 1.393 121.621 120.400 -0.287 0.000 3.777 52 K HA -0.197 4.125 4.320 0.002 0.000 0.276 52 K C -0.666 175.735 176.600 -0.332 0.000 0.877 52 K CA 0.738 56.894 56.287 -0.219 0.000 0.724 52 K CB -1.493 30.916 32.500 -0.153 0.000 1.589 52 K HN 0.363 nan 8.250 nan 0.000 0.444 53 H N 1.230 120.329 119.070 0.049 0.000 2.483 53 H HA 0.218 4.775 4.556 0.002 0.000 0.338 53 H C 0.534 175.946 175.328 0.141 0.000 1.152 53 H CA -0.942 55.186 56.048 0.133 0.000 1.264 53 H CB 0.989 30.893 29.762 0.237 0.000 1.510 53 H HN 0.211 nan 8.280 nan 0.000 0.530 54 K N 1.213 121.800 120.400 0.310 0.000 2.469 54 K HA -0.035 4.287 4.320 0.002 0.000 0.274 54 K C 0.550 177.343 176.600 0.321 0.000 0.983 54 K CA -0.034 56.428 56.287 0.292 0.000 0.974 54 K CB 0.991 33.650 32.500 0.266 0.000 0.913 54 K HN 0.417 nan 8.250 nan 0.000 0.493 55 F N 1.791 121.870 119.950 0.215 0.000 2.094 55 F HA -0.184 4.344 4.527 0.002 0.000 0.291 55 F C 2.182 178.190 175.800 0.347 0.000 1.109 55 F CA 0.981 59.131 58.000 0.250 0.000 1.221 55 F CB -0.224 38.913 39.000 0.229 0.000 1.014 55 F HN 0.628 nan 8.300 nan 0.000 0.473 56 Y N 2.451 122.989 120.300 0.397 0.000 1.967 56 Y HA -0.268 4.284 4.550 0.002 0.000 0.260 56 Y C -0.542 175.361 175.900 0.006 0.000 1.181 56 Y CA 2.412 60.647 58.100 0.224 0.000 1.097 56 Y CB -2.255 36.311 38.460 0.177 0.000 0.934 56 Y HN 0.085 nan 8.280 nan 0.000 0.492 57 P HA -0.131 nan 4.420 nan 0.000 0.219 57 P C 1.225 178.553 177.300 0.047 0.000 1.150 57 P CA 2.236 65.032 63.100 -0.506 0.000 0.814 57 P CB -0.226 30.947 31.700 -0.879 0.000 0.787 58 A N -0.270 122.591 122.820 0.068 0.000 1.877 58 A HA -0.171 4.150 4.320 0.002 0.000 0.216 58 A C 2.152 179.588 177.584 -0.247 0.000 1.186 58 A CA 1.325 53.263 52.037 -0.166 0.000 0.620 58 A CB -1.795 17.128 19.000 -0.128 0.000 0.822 58 A HN 0.160 nan 8.150 nan 0.000 0.443 59 F N 0.122 119.924 119.950 -0.246 0.000 2.187 59 F HA 0.002 4.531 4.527 0.002 0.000 0.295 59 F C 1.971 177.568 175.800 -0.339 0.000 1.091 59 F CA 1.279 59.038 58.000 -0.401 0.000 1.308 59 F CB -0.133 38.675 39.000 -0.321 0.000 1.030 59 F HN 0.140 nan 8.300 nan 0.000 0.487 60 I N -0.287 120.236 120.570 -0.078 0.000 2.194 60 I HA -0.394 3.777 4.170 0.002 0.000 0.246 60 I C 2.632 178.622 176.117 -0.211 0.000 1.093 60 I CA 1.809 63.034 61.300 -0.124 0.000 1.355 60 I CB -0.813 37.076 38.000 -0.186 0.000 1.046 60 I HN 0.286 nan 8.210 nan 0.000 0.413 61 H N 1.158 120.055 119.070 -0.288 0.000 2.319 61 H HA -0.208 4.349 4.556 0.002 0.000 0.297 61 H C 2.455 177.498 175.328 -0.474 0.000 1.097 61 H CA 2.149 57.930 56.048 -0.445 0.000 1.285 61 H CB 0.013 29.727 29.762 -0.081 0.000 1.368 61 H HN 0.288 nan 8.280 nan 0.000 0.495 62 I N 0.634 120.797 120.570 -0.679 0.000 2.179 62 I HA -0.325 3.846 4.170 0.002 0.000 0.242 62 I C 2.678 178.344 176.117 -0.750 0.000 1.088 62 I CA 0.910 61.718 61.300 -0.820 0.000 1.357 62 I CB -0.192 37.173 38.000 -1.058 0.000 1.051 62 I HN 0.258 nan 8.210 nan 0.000 0.409 63 L N 0.396 121.134 121.223 -0.809 0.000 2.013 63 L HA -0.266 4.076 4.340 0.002 0.000 0.212 63 L C 2.721 179.221 176.870 -0.617 0.000 1.073 63 L CA 1.663 56.061 54.840 -0.738 0.000 0.753 63 L CB -0.813 40.847 42.059 -0.664 0.000 0.890 63 L HN 0.270 nan 8.230 nan 0.000 0.432 64 A N -0.729 121.831 122.820 -0.435 0.000 2.066 64 A HA -0.121 4.200 4.320 0.002 0.000 0.218 64 A C 2.378 179.494 177.584 -0.780 0.000 1.157 64 A CA 0.858 52.613 52.037 -0.470 0.000 0.670 64 A CB -0.379 18.546 19.000 -0.124 0.000 0.804 64 A HN 0.272 nan 8.150 nan 0.000 0.453 65 R N -0.614 119.504 120.500 -0.638 0.000 2.096 65 R HA -0.054 4.288 4.340 0.002 0.000 0.235 65 R C 1.864 177.929 176.300 -0.391 0.000 1.127 65 R CA 1.355 57.152 56.100 -0.506 0.000 0.968 65 R CB -0.435 29.532 30.300 -0.554 0.000 0.861 65 R HN 0.550 nan 8.270 nan 0.000 0.440 66 L N -0.196 120.801 121.223 -0.377 0.000 2.049 66 L HA -0.131 4.211 4.340 0.002 0.000 0.203 66 L C 2.445 179.107 176.870 -0.346 0.000 1.074 66 L CA 0.787 55.485 54.840 -0.237 0.000 0.749 66 L CB -0.413 41.487 42.059 -0.265 0.000 0.907 66 L HN 0.053 nan 8.230 nan 0.000 0.439 67 M N -0.186 119.016 119.600 -0.663 0.000 2.144 67 M HA -0.187 4.294 4.480 0.002 0.000 0.260 67 M C 1.395 177.505 176.300 -0.317 0.000 1.067 67 M CA 1.463 56.388 55.300 -0.625 0.000 1.095 67 M CB -1.358 30.568 32.600 -1.123 0.000 1.365 67 M HN 0.275 nan 8.290 nan 0.000 0.406 68 N N 0.067 118.475 118.700 -0.486 0.000 2.413 68 N HA 0.191 4.932 4.740 0.002 0.000 0.207 68 N C 0.881 176.237 175.510 -0.256 0.000 1.206 68 N CA 0.507 53.309 53.050 -0.413 0.000 0.832 68 N CB 0.340 38.371 38.487 -0.759 0.000 1.037 68 N HN 0.331 nan 8.380 nan 0.000 0.467 69 A N -0.378 122.316 122.820 -0.209 0.000 2.390 69 A HA 0.143 4.464 4.320 0.002 0.000 0.225 69 A C 0.029 177.355 177.584 -0.429 0.000 1.232 69 A CA 0.143 51.981 52.037 -0.332 0.000 0.964 69 A CB 0.446 19.186 19.000 -0.433 0.000 1.064 69 A HN 0.184 nan 8.150 nan 0.000 0.525 70 H N -0.385 118.720 119.070 0.059 0.000 3.018 70 H HA 0.232 4.789 4.556 0.002 0.000 0.334 70 H C -2.303 173.026 175.328 0.001 0.000 0.983 70 H CA -1.383 54.702 56.048 0.062 0.000 1.363 70 H CB 2.015 31.879 29.762 0.170 0.000 1.668 70 H HN 0.052 nan 8.280 nan 0.000 0.513 71 P HA -0.164 nan 4.420 nan 0.000 0.220 71 P C 1.245 178.465 177.300 -0.134 0.000 1.148 71 P CA 1.025 64.097 63.100 -0.047 0.000 0.803 71 P CB 0.428 32.083 31.700 -0.076 0.000 0.782 72 E N 0.073 120.101 120.200 -0.287 0.000 2.331 72 E HA -0.175 4.176 4.350 0.002 0.000 0.199 72 E C 1.479 177.774 176.600 -0.508 0.000 1.008 72 E CA 0.965 57.071 56.400 -0.491 0.000 0.843 72 E CB -1.289 27.919 29.700 -0.820 0.000 0.761 72 E HN 0.350 nan 8.360 nan 0.000 0.507 73 F N 0.880 120.779 119.950 -0.086 0.000 2.743 73 F HA 0.200 4.728 4.527 0.002 0.000 0.297 73 F C 1.879 177.671 175.800 -0.014 0.000 1.131 73 F CA 0.093 58.048 58.000 -0.075 0.000 1.426 73 F CB 0.325 39.252 39.000 -0.121 0.000 1.116 73 F HN -0.139 nan 8.300 nan 0.000 0.583 74 R N -0.036 120.542 120.500 0.131 0.000 2.633 74 R HA 0.304 4.645 4.340 0.002 0.000 0.348 74 R C -0.310 176.021 176.300 0.051 0.000 1.100 74 R CA -0.114 56.105 56.100 0.198 0.000 1.068 74 R CB 0.171 30.572 30.300 0.168 0.000 1.351 74 R HN 0.225 nan 8.270 nan 0.000 0.575 75 M N 0.879 120.475 119.600 -0.008 0.000 2.277 75 M HA 0.497 4.978 4.480 0.002 0.000 0.350 75 M C -0.141 176.212 176.300 0.088 0.000 1.180 75 M CA -0.365 54.868 55.300 -0.112 0.000 1.103 75 M CB 1.901 34.408 32.600 -0.155 0.000 1.577 75 M HN 0.074 nan 8.290 nan 0.000 0.459 76 A N 3.222 125.982 122.820 -0.101 0.000 2.556 76 A HA 0.763 5.084 4.320 0.002 0.000 0.294 76 A C -1.049 176.543 177.584 0.013 0.000 1.091 76 A CA -0.834 51.231 52.037 0.046 0.000 0.704 76 A CB 1.824 20.819 19.000 -0.009 0.000 1.300 76 A HN 0.811 nan 8.150 nan 0.000 0.406 77 M N 2.095 121.716 119.600 0.035 0.000 2.151 77 M HA 0.209 4.691 4.480 0.002 0.000 0.349 77 M C -0.201 176.073 176.300 -0.042 0.000 1.284 77 M CA 0.082 55.402 55.300 0.033 0.000 1.173 77 M CB 0.109 32.717 32.600 0.012 0.000 1.469 77 M HN 0.677 nan 8.290 nan 0.000 0.439 78 K N 5.364 125.703 120.400 -0.102 0.000 2.389 78 K HA 0.175 4.497 4.320 0.002 0.000 0.261 78 K C -0.703 175.854 176.600 -0.072 0.000 1.014 78 K CA -0.254 55.959 56.287 -0.124 0.000 0.920 78 K CB 0.628 32.939 32.500 -0.314 0.000 1.149 78 K HN 0.646 nan 8.250 nan 0.000 0.444 79 D N 4.170 124.553 120.400 -0.027 0.000 2.927 79 D HA -0.196 4.446 4.640 0.002 0.000 0.236 79 D C 0.708 177.015 176.300 0.012 0.000 1.163 79 D CA 1.220 55.219 54.000 -0.003 0.000 0.801 79 D CB -1.410 39.390 40.800 0.001 0.000 0.975 79 D HN 1.105 nan 8.370 nan 0.000 0.413 80 G N 0.492 109.307 108.800 0.024 0.000 2.216 80 G HA2 -0.386 3.575 3.960 0.002 0.000 0.269 80 G HA3 -0.386 3.575 3.960 0.002 0.000 0.269 80 G C 0.178 175.106 174.900 0.047 0.000 0.981 80 G CA 1.243 46.370 45.100 0.044 0.000 0.658 80 G HN 0.593 nan 8.290 nan 0.000 0.539 81 E N -0.663 119.550 120.200 0.022 0.000 2.179 81 E HA 0.572 4.923 4.350 0.002 0.000 0.275 81 E C -0.071 176.515 176.600 -0.023 0.000 0.945 81 E CA -1.112 55.291 56.400 0.004 0.000 0.792 81 E CB 1.586 31.285 29.700 -0.002 0.000 1.125 81 E HN 0.133 nan 8.360 nan 0.000 0.397 82 L N 3.957 125.151 121.223 -0.047 0.000 2.534 82 L HA 0.109 4.450 4.340 0.002 0.000 0.271 82 L C -1.024 175.697 176.870 -0.248 0.000 1.178 82 L CA 0.610 55.361 54.840 -0.148 0.000 0.907 82 L CB 0.350 42.203 42.059 -0.345 0.000 1.164 82 L HN 0.298 nan 8.230 nan 0.000 0.482 83 V N 6.082 125.826 119.914 -0.283 0.000 3.007 83 V HA 0.489 4.610 4.120 0.002 0.000 0.311 83 V C -0.435 175.411 176.094 -0.413 0.000 1.120 83 V CA -0.662 61.459 62.300 -0.298 0.000 0.980 83 V CB 2.409 34.019 31.823 -0.356 0.000 1.033 83 V HN 0.524 nan 8.190 nan 0.000 0.429 84 I N 2.097 122.478 120.570 -0.315 0.000 2.382 84 I HA 0.313 4.484 4.170 0.002 0.000 0.285 84 I C -0.310 175.755 176.117 -0.086 0.000 1.007 84 I CA -0.157 60.987 61.300 -0.259 0.000 1.142 84 I CB 1.035 38.929 38.000 -0.176 0.000 1.289 84 I HN 0.606 nan 8.210 nan 0.000 0.453 85 W N 5.267 126.595 121.300 0.047 0.000 2.582 85 W HA -0.102 4.559 4.660 0.002 0.000 0.336 85 W C 1.027 177.552 176.519 0.009 0.000 1.152 85 W CA -0.467 56.906 57.345 0.046 0.000 1.347 85 W CB 0.458 29.922 29.460 0.007 0.000 1.173 85 W HN 0.545 nan 8.180 nan 0.000 0.575 86 D N 0.787 121.370 120.400 0.305 0.000 2.183 86 D HA -0.028 4.613 4.640 0.002 0.000 0.205 86 D C 0.321 176.665 176.300 0.073 0.000 0.962 86 D CA 0.995 55.081 54.000 0.143 0.000 0.849 86 D CB 0.083 40.958 40.800 0.125 0.000 0.978 86 D HN 0.057 nan 8.370 nan 0.000 0.488 87 S N -0.031 115.692 115.700 0.038 0.000 2.532 87 S HA 0.563 5.034 4.470 0.002 0.000 0.301 87 S C -0.142 174.292 174.600 -0.276 0.000 1.083 87 S CA -0.905 57.173 58.200 -0.203 0.000 1.025 87 S CB 2.755 65.719 63.200 -0.394 0.000 1.056 87 S HN 0.032 nan 8.310 nan 0.000 0.494 88 V N 0.488 120.185 119.914 -0.362 0.000 2.715 88 V HA 0.668 4.789 4.120 0.002 0.000 0.310 88 V C -1.030 174.873 176.094 -0.319 0.000 1.054 88 V CA -0.692 61.458 62.300 -0.250 0.000 0.928 88 V CB 1.502 33.327 31.823 0.004 0.000 1.007 88 V HN 0.885 nan 8.190 nan 0.000 0.437 89 H N 3.399 122.543 119.070 0.122 0.000 2.529 89 H HA 0.522 5.080 4.556 0.002 0.000 0.348 89 H C -2.757 172.610 175.328 0.066 0.000 1.079 89 H CA -1.910 54.244 56.048 0.177 0.000 1.198 89 H CB 2.598 32.423 29.762 0.105 0.000 1.521 89 H HN 0.543 nan 8.280 nan 0.000 0.514 90 P HA 0.013 nan 4.420 nan 0.000 0.276 90 P C -0.079 177.190 177.300 -0.052 0.000 1.235 90 P CA -0.184 62.676 63.100 -0.400 0.000 0.772 90 P CB 0.725 32.361 31.700 -0.106 0.000 0.871 91 C N 7.191 126.329 119.300 -0.271 0.000 2.258 91 C HA 0.570 5.031 4.460 0.002 0.000 0.321 91 C C -0.629 174.393 174.990 0.053 0.000 1.168 91 C CA -0.621 58.347 59.018 -0.084 0.000 1.531 91 C CB -2.001 25.743 27.740 0.007 0.000 2.095 91 C HN 0.566 nan 8.230 nan 0.000 0.449 92 Y N 3.028 123.456 120.300 0.212 0.000 2.468 92 Y HA 0.732 5.284 4.550 0.003 0.000 0.342 92 Y C 0.362 176.489 175.900 0.379 0.000 1.021 92 Y CA -1.122 57.150 58.100 0.286 0.000 1.079 92 Y CB 0.135 38.712 38.460 0.196 0.000 1.226 92 Y HN 0.583 nan 8.280 nan 0.000 0.460 93 T N 0.309 115.213 114.554 0.584 0.000 2.913 93 T HA 0.550 4.901 4.350 0.002 0.000 0.297 93 T C -0.254 174.787 174.700 0.569 0.000 1.029 93 T CA -0.685 61.718 62.100 0.504 0.000 1.104 93 T CB 0.909 70.024 68.868 0.411 0.000 0.964 93 T HN 0.828 nan 8.240 nan 0.000 0.532 94 V N 1.556 121.713 119.914 0.403 0.000 2.384 94 V HA 0.542 4.663 4.120 0.002 0.000 0.287 94 V C -0.393 175.768 176.094 0.111 0.000 1.020 94 V CA -1.328 61.138 62.300 0.276 0.000 0.850 94 V CB 0.546 32.490 31.823 0.201 0.000 0.987 94 V HN 0.827 nan 8.190 nan 0.000 0.436 95 F N 5.567 125.523 119.950 0.009 0.000 2.438 95 F HA 0.450 4.978 4.527 0.002 0.000 0.356 95 F C 0.652 176.378 175.800 -0.123 0.000 1.099 95 F CA -0.378 57.619 58.000 -0.004 0.000 1.185 95 F CB 0.278 39.344 39.000 0.110 0.000 1.115 95 F HN 0.607 nan 8.300 nan 0.000 0.526 96 H N 5.715 124.359 119.070 -0.709 0.000 2.741 96 H HA 0.097 4.655 4.556 0.002 0.000 0.282 96 H C 1.057 175.889 175.328 -0.827 0.000 1.122 96 H CA -0.173 55.541 56.048 -0.557 0.000 1.293 96 H CB 0.728 30.334 29.762 -0.260 0.000 1.415 96 H HN 0.771 nan 8.280 nan 0.000 0.472 97 E N 1.917 121.817 120.200 -0.501 0.000 2.284 97 E HA -0.203 4.148 4.350 0.002 0.000 0.200 97 E C 1.236 177.819 176.600 -0.029 0.000 1.008 97 E CA 1.321 57.635 56.400 -0.144 0.000 0.829 97 E CB 0.389 30.154 29.700 0.107 0.000 0.744 97 E HN 0.558 nan 8.360 nan 0.000 0.491 98 Q N -1.373 118.400 119.800 -0.046 0.000 2.302 98 Q HA -0.022 4.319 4.340 0.002 0.000 0.202 98 Q C 1.837 177.833 176.000 -0.007 0.000 0.936 98 Q CA 1.547 57.345 55.803 -0.008 0.000 0.886 98 Q CB 0.522 29.250 28.738 -0.018 0.000 0.986 98 Q HN 0.377 nan 8.270 nan 0.000 0.487 99 T N -2.582 111.956 114.554 -0.027 0.000 3.040 99 T HA 0.119 4.470 4.350 0.002 0.000 0.266 99 T C 0.195 174.913 174.700 0.030 0.000 1.005 99 T CA -0.173 61.926 62.100 -0.002 0.000 0.906 99 T CB 0.293 69.157 68.868 -0.008 0.000 1.082 99 T HN 0.210 nan 8.240 nan 0.000 0.531 100 E N 1.458 121.687 120.200 0.048 0.000 2.660 100 E HA -0.211 4.140 4.350 0.002 0.000 0.260 100 E C 0.123 176.866 176.600 0.239 0.000 1.122 100 E CA 1.192 57.717 56.400 0.208 0.000 0.755 100 E CB -2.854 26.944 29.700 0.163 0.000 1.345 100 E HN 0.882 nan 8.360 nan 0.000 0.421 101 T N -1.868 112.757 114.554 0.117 0.000 2.883 101 T HA 0.809 5.160 4.350 0.002 0.000 0.284 101 T C -0.097 174.739 174.700 0.226 0.000 1.041 101 T CA -0.796 61.420 62.100 0.193 0.000 1.007 101 T CB 2.068 70.993 68.868 0.094 0.000 1.220 101 T HN 0.289 nan 8.240 nan 0.000 0.552 102 F N -1.009 118.984 119.950 0.071 0.000 2.643 102 F HA 0.863 5.391 4.527 0.002 0.000 0.314 102 F C -0.890 174.934 175.800 0.039 0.000 1.096 102 F CA -1.088 56.903 58.000 -0.016 0.000 0.953 102 F CB 1.614 40.728 39.000 0.189 0.000 1.345 102 F HN 0.863 nan 8.300 nan 0.000 0.468 103 S N 0.025 115.679 115.700 -0.077 0.000 2.595 103 S HA 0.742 5.213 4.470 0.002 0.000 0.281 103 S C -1.447 173.167 174.600 0.024 0.000 1.117 103 S CA -0.971 57.173 58.200 -0.094 0.000 0.873 103 S CB 1.425 64.668 63.200 0.072 0.000 1.108 103 S HN 0.761 nan 8.310 nan 0.000 0.477 104 S N 1.569 117.125 115.700 -0.240 0.000 2.480 104 S HA 0.591 5.062 4.470 0.002 0.000 0.286 104 S C -0.774 173.632 174.600 -0.322 0.000 1.180 104 S CA -0.791 57.268 58.200 -0.234 0.000 1.075 104 S CB 0.432 63.452 63.200 -0.300 0.000 0.996 104 S HN 0.649 nan 8.310 nan 0.000 0.487 105 L N 4.477 125.505 121.223 -0.325 0.000 2.372 105 L HA 0.505 4.847 4.340 0.002 0.000 0.274 105 L C -0.796 175.704 176.870 -0.616 0.000 0.988 105 L CA -0.664 53.897 54.840 -0.466 0.000 0.833 105 L CB 0.948 42.753 42.059 -0.423 0.000 1.236 105 L HN 0.826 nan 8.230 nan 0.000 0.410 106 W N 3.203 124.331 121.300 -0.286 0.000 2.359 106 W HA 0.699 5.360 4.660 0.002 0.000 0.344 106 W C -1.054 175.478 176.519 0.020 0.000 1.170 106 W CA -0.821 56.435 57.345 -0.149 0.000 1.296 106 W CB 0.963 30.393 29.460 -0.050 0.000 1.197 106 W HN 0.373 nan 8.180 nan 0.000 0.618 107 S N 0.817 116.872 115.700 0.593 0.000 2.548 107 S HA 0.122 4.594 4.470 0.002 0.000 0.276 107 S C -0.815 174.188 174.600 0.671 0.000 1.129 107 S CA -0.817 57.726 58.200 0.572 0.000 0.931 107 S CB 2.189 65.766 63.200 0.629 0.000 1.068 107 S HN 0.504 nan 8.310 nan 0.000 0.480 108 E N 2.218 122.719 120.200 0.500 0.000 2.417 108 E HA 0.008 4.359 4.350 0.002 0.000 0.261 108 E C -0.988 175.996 176.600 0.641 0.000 1.000 108 E CA -0.257 56.327 56.400 0.306 0.000 0.919 108 E CB 0.339 30.117 29.700 0.131 0.000 0.955 108 E HN 0.611 nan 8.360 nan 0.000 0.455 109 Y N 5.560 126.378 120.300 0.864 0.000 2.526 109 Y HA 0.058 4.609 4.550 0.002 0.000 0.330 109 Y C -0.777 175.403 175.900 0.467 0.000 1.156 109 Y CA 0.385 58.799 58.100 0.522 0.000 1.419 109 Y CB 0.396 38.986 38.460 0.217 0.000 1.250 109 Y HN 0.536 nan 8.280 nan 0.000 0.540 110 H N 4.668 123.402 119.070 -0.560 0.000 2.717 110 H HA 0.163 4.720 4.556 0.002 0.000 0.366 110 H C -0.058 174.731 175.328 -0.899 0.000 1.132 110 H CA -0.641 55.050 56.048 -0.596 0.000 1.180 110 H CB 1.820 31.524 29.762 -0.096 0.000 1.678 110 H HN 0.773 nan 8.280 nan 0.000 0.537 111 D N 1.047 120.939 120.400 -0.846 0.000 2.149 111 D HA -0.164 4.478 4.640 0.002 0.000 0.198 111 D C 0.302 176.641 176.300 0.065 0.000 0.990 111 D CA 1.185 55.009 54.000 -0.294 0.000 0.839 111 D CB 0.055 40.742 40.800 -0.188 0.000 0.948 111 D HN 0.475 nan 8.370 nan 0.000 0.460 112 D N -1.149 119.313 120.400 0.103 0.000 2.348 112 D HA 0.002 4.643 4.640 0.002 0.000 0.253 112 D C 0.511 176.845 176.300 0.056 0.000 1.161 112 D CA -0.398 53.689 54.000 0.144 0.000 0.876 112 D CB 0.466 41.361 40.800 0.157 0.000 1.160 112 D HN -0.130 nan 8.370 nan 0.000 0.459 113 F N 4.392 124.285 119.950 -0.096 0.000 2.146 113 F HA -0.011 4.517 4.527 0.002 0.000 0.298 113 F C 1.968 177.661 175.800 -0.178 0.000 1.096 113 F CA 1.284 59.065 58.000 -0.364 0.000 1.275 113 F CB -0.028 38.905 39.000 -0.111 0.000 1.008 113 F HN 0.398 nan 8.300 nan 0.000 0.480 114 R N 0.024 120.367 120.500 -0.263 0.000 2.097 114 R HA -0.230 4.112 4.340 0.002 0.000 0.236 114 R C 2.357 178.458 176.300 -0.333 0.000 1.135 114 R CA 2.290 58.197 56.100 -0.322 0.000 0.934 114 R CB -0.675 29.573 30.300 -0.088 0.000 0.846 114 R HN 0.382 nan 8.270 nan 0.000 0.431 115 Q N -0.793 118.921 119.800 -0.144 0.000 2.124 115 Q HA -0.170 4.172 4.340 0.002 0.000 0.202 115 Q C 1.812 177.752 176.000 -0.101 0.000 0.977 115 Q CA 1.477 57.228 55.803 -0.086 0.000 0.850 115 Q CB -0.107 28.584 28.738 -0.078 0.000 0.901 115 Q HN 0.290 nan 8.270 nan 0.000 0.429 116 F N 0.447 120.258 119.950 -0.232 0.000 2.216 116 F HA -0.175 4.353 4.527 0.002 0.000 0.300 116 F C 1.657 177.318 175.800 -0.232 0.000 1.085 116 F CA 0.927 58.826 58.000 -0.168 0.000 1.326 116 F CB -0.111 38.832 39.000 -0.095 0.000 1.027 116 F HN 0.039 nan 8.300 nan 0.000 0.497 117 L N -0.151 120.605 121.223 -0.778 0.000 1.976 117 L HA -0.178 4.163 4.340 0.002 0.000 0.209 117 L C 0.900 177.508 176.870 -0.438 0.000 1.071 117 L CA 0.917 55.285 54.840 -0.787 0.000 0.746 117 L CB -0.746 40.756 42.059 -0.928 0.000 0.890 117 L HN 0.025 nan 8.230 nan 0.000 0.432 118 H N 0.477 119.385 119.070 -0.270 0.000 2.928 118 H HA 0.061 4.618 4.556 0.002 0.000 0.338 118 H C 1.029 176.249 175.328 -0.180 0.000 1.047 118 H CA 1.024 56.974 56.048 -0.163 0.000 1.435 118 H CB 1.255 30.943 29.762 -0.124 0.000 1.428 118 H HN 0.277 nan 8.280 nan 0.000 0.590 119 I N 0.633 121.197 120.570 -0.011 0.000 4.805 119 I HA -0.415 3.756 4.170 0.002 0.000 0.199 119 I C 1.760 177.840 176.117 -0.061 0.000 0.523 119 I CA 0.911 62.192 61.300 -0.031 0.000 1.519 119 I CB -1.642 36.356 38.000 -0.004 0.000 3.385 119 I HN 0.552 nan 8.210 nan 0.000 1.040 120 Y N 2.903 122.999 120.300 -0.339 0.000 2.128 120 Y HA -0.245 4.307 4.550 0.002 0.000 0.284 120 Y C 2.644 178.477 175.900 -0.111 0.000 1.154 120 Y CA 3.147 61.061 58.100 -0.310 0.000 1.149 120 Y CB -0.248 37.785 38.460 -0.711 0.000 0.976 120 Y HN 0.366 nan 8.280 nan 0.000 0.505 121 S N -0.019 115.615 115.700 -0.110 0.000 2.406 121 S HA -0.195 4.276 4.470 0.002 0.000 0.228 121 S C 1.861 176.407 174.600 -0.090 0.000 1.020 121 S CA 1.181 59.331 58.200 -0.083 0.000 0.965 121 S CB -0.351 62.875 63.200 0.044 0.000 0.798 121 S HN 0.562 nan 8.310 nan 0.000 0.488 122 Q N 0.920 120.684 119.800 -0.059 0.000 2.050 122 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 122 Q C 1.566 177.535 176.000 -0.052 0.000 0.980 122 Q CA 1.445 57.218 55.803 -0.050 0.000 0.840 122 Q CB -0.112 28.609 28.738 -0.029 0.000 0.898 122 Q HN 0.484 nan 8.270 nan 0.000 0.424 123 D N -0.528 119.839 120.400 -0.056 0.000 2.097 123 D HA -0.139 4.502 4.640 0.002 0.000 0.195 123 D C 1.986 178.302 176.300 0.027 0.000 0.989 123 D CA 1.214 55.235 54.000 0.034 0.000 0.827 123 D CB -0.054 40.742 40.800 -0.006 0.000 0.966 123 D HN 0.102 nan 8.370 nan 0.000 0.456 124 V N 2.013 121.833 119.914 -0.157 0.000 2.295 124 V HA -0.260 3.861 4.120 0.002 0.000 0.246 124 V C 2.693 178.756 176.094 -0.052 0.000 1.049 124 V CA 1.806 64.051 62.300 -0.093 0.000 1.024 124 V CB -1.014 30.719 31.823 -0.151 0.000 0.648 124 V HN 0.157 nan 8.190 nan 0.000 0.447 125 A N -0.394 122.378 122.820 -0.080 0.000 1.915 125 A HA -0.335 3.987 4.320 0.002 0.000 0.220 125 A C 2.334 179.832 177.584 -0.143 0.000 1.198 125 A CA 2.804 54.790 52.037 -0.084 0.000 0.647 125 A CB -1.200 17.755 19.000 -0.076 0.000 0.825 125 A HN 0.658 nan 8.150 nan 0.000 0.456 126 C N -3.177 115.973 119.300 -0.250 0.000 2.505 126 C HA 0.139 4.600 4.460 0.002 0.000 0.279 126 C C 2.287 176.938 174.990 -0.565 0.000 1.316 126 C CA 0.704 59.419 59.018 -0.504 0.000 1.720 126 C CB -1.507 25.658 27.740 -0.958 0.000 2.050 126 C HN 0.710 nan 8.230 nan 0.000 0.493 127 Y N 0.917 121.175 120.300 -0.070 0.000 2.458 127 Y HA 0.277 4.828 4.550 0.002 0.000 0.254 127 Y C 2.383 178.282 175.900 -0.001 0.000 1.120 127 Y CA 0.384 58.450 58.100 -0.057 0.000 1.282 127 Y CB -0.878 37.526 38.460 -0.094 0.000 1.109 127 Y HN 0.260 nan 8.280 nan 0.000 0.526 128 G N 0.252 109.120 108.800 0.115 0.000 3.024 128 G HA2 -0.045 3.916 3.960 0.002 0.000 0.202 128 G HA3 -0.045 3.916 3.960 0.002 0.000 0.202 128 G C 0.976 175.995 174.900 0.198 0.000 1.195 128 G CA 0.915 46.113 45.100 0.163 0.000 0.924 128 G HN 0.231 nan 8.290 nan 0.000 0.500 129 E N -1.124 119.133 120.200 0.096 0.000 2.597 129 E HA 0.003 4.354 4.350 0.002 0.000 0.256 129 E C 0.352 176.851 176.600 -0.168 0.000 1.120 129 E CA -0.359 56.005 56.400 -0.060 0.000 1.824 129 E CB -0.325 29.346 29.700 -0.048 0.000 3.035 129 E HN 0.151 nan 8.360 nan 0.000 1.045 130 N N 2.051 120.712 118.700 -0.064 0.000 2.458 130 N HA 0.039 4.780 4.740 0.002 0.000 0.258 130 N C 0.889 176.297 175.510 -0.170 0.000 1.219 130 N CA 0.390 53.401 53.050 -0.065 0.000 0.902 130 N CB 0.672 39.193 38.487 0.057 0.000 1.076 130 N HN 0.137 nan 8.380 nan 0.000 0.455 131 L N 1.142 122.259 121.223 -0.177 0.000 2.592 131 L HA 0.153 4.494 4.340 0.002 0.000 0.227 131 L C 0.974 177.837 176.870 -0.011 0.000 1.127 131 L CA -0.106 54.626 54.840 -0.181 0.000 0.884 131 L CB -0.191 41.773 42.059 -0.158 0.000 1.065 131 L HN 0.483 nan 8.230 nan 0.000 0.457 132 A N -0.589 122.247 122.820 0.027 0.000 2.540 132 A HA -0.152 4.169 4.320 0.002 0.000 0.239 132 A C 0.943 178.601 177.584 0.124 0.000 1.061 132 A CA 0.018 52.105 52.037 0.084 0.000 0.758 132 A CB -0.038 19.018 19.000 0.095 0.000 0.991 132 A HN 0.294 nan 8.150 nan 0.000 0.502 133 Y N 2.335 122.619 120.300 -0.027 0.000 2.102 133 Y HA -0.218 4.334 4.550 0.002 0.000 0.280 133 Y C 0.457 176.197 175.900 -0.267 0.000 1.178 133 Y CA 1.906 59.923 58.100 -0.138 0.000 1.146 133 Y CB -0.360 38.101 38.460 0.001 0.000 0.968 133 Y HN 0.549 nan 8.280 nan 0.000 0.504 134 F N 0.906 120.872 119.950 0.026 0.000 2.438 134 F HA 0.330 4.859 4.527 0.002 0.000 0.315 134 F C -1.685 174.096 175.800 -0.031 0.000 1.258 134 F CA -2.218 55.759 58.000 -0.037 0.000 1.180 134 F CB 0.565 39.537 39.000 -0.048 0.000 1.412 134 F HN -0.087 nan 8.300 nan 0.000 0.544 135 P HA -0.212 nan 4.420 nan 0.000 0.218 135 P C 1.351 178.563 177.300 -0.146 0.000 1.146 135 P CA 1.453 64.557 63.100 0.006 0.000 0.820 135 P CB 0.251 31.985 31.700 0.057 0.000 0.778 136 K N -1.426 118.793 120.400 -0.301 0.000 2.358 136 K HA 0.252 4.573 4.320 0.002 0.000 0.200 136 K C 0.763 177.324 176.600 -0.065 0.000 1.030 136 K CA 0.441 56.412 56.287 -0.527 0.000 1.097 136 K CB 0.394 32.225 32.500 -1.116 0.000 0.862 136 K HN 0.167 nan 8.250 nan 0.000 0.534 137 G N 1.926 110.806 108.800 0.132 0.000 2.846 137 G HA2 -0.286 3.676 3.960 0.002 0.000 0.660 137 G HA3 -0.286 3.676 3.960 0.002 0.000 0.660 137 G C -0.316 174.791 174.900 0.345 0.000 1.464 137 G CA -0.397 44.816 45.100 0.188 0.000 0.891 137 G HN 0.278 nan 8.290 nan 0.000 0.552 138 F N -0.077 119.842 119.950 -0.051 0.000 2.384 138 F HA 0.800 5.328 4.527 0.002 0.000 0.338 138 F C 0.807 176.527 175.800 -0.134 0.000 1.103 138 F CA -1.093 56.820 58.000 -0.145 0.000 1.157 138 F CB 0.796 39.524 39.000 -0.453 0.000 1.167 138 F HN 0.752 nan 8.300 nan 0.000 0.529 139 I N 0.781 121.227 120.570 -0.207 0.000 2.693 139 I HA 0.442 4.614 4.170 0.002 0.000 0.303 139 I C 0.689 176.661 176.117 -0.243 0.000 1.025 139 I CA -0.933 60.130 61.300 -0.395 0.000 1.086 139 I CB 2.352 39.882 38.000 -0.784 0.000 1.268 139 I HN 0.902 nan 8.210 nan 0.000 0.440 140 E N 2.532 122.589 120.200 -0.240 0.000 2.347 140 E HA -0.151 4.200 4.350 0.002 0.000 0.196 140 E C 0.135 176.515 176.600 -0.365 0.000 1.008 140 E CA 0.577 56.899 56.400 -0.129 0.000 0.852 140 E CB -0.345 29.370 29.700 0.024 0.000 0.783 140 E HN 0.802 nan 8.360 nan 0.000 0.505 141 N N 1.463 119.717 118.700 -0.743 0.000 2.761 141 N HA 0.145 4.886 4.740 0.002 0.000 0.317 141 N C -0.630 174.607 175.510 -0.454 0.000 1.546 141 N CA -0.221 52.217 53.050 -1.019 0.000 1.015 141 N CB 0.174 37.586 38.487 -1.792 0.000 1.343 141 N HN 0.082 nan 8.380 nan 0.000 0.504 142 M N 0.684 120.098 119.600 -0.311 0.000 2.471 142 M HA 0.491 4.972 4.480 0.002 0.000 0.309 142 M C -0.422 175.752 176.300 -0.210 0.000 1.186 142 M CA -1.033 54.080 55.300 -0.312 0.000 1.008 142 M CB 1.256 33.557 32.600 -0.500 0.000 1.551 142 M HN 0.244 nan 8.290 nan 0.000 0.477 143 F N -0.760 118.971 119.950 -0.366 0.000 2.593 143 F HA 0.838 5.366 4.527 0.002 0.000 0.320 143 F C -1.764 173.830 175.800 -0.343 0.000 1.060 143 F CA -1.300 56.540 58.000 -0.266 0.000 0.940 143 F CB 1.020 40.017 39.000 -0.004 0.000 1.268 143 F HN 0.279 nan 8.300 nan 0.000 0.475 144 F N 1.528 121.572 119.950 0.156 0.000 2.469 144 F HA 0.665 5.193 4.527 0.002 0.000 0.332 144 F C -0.563 175.381 175.800 0.240 0.000 1.103 144 F CA -1.310 56.765 58.000 0.124 0.000 0.979 144 F CB 1.977 41.129 39.000 0.253 0.000 1.137 144 F HN 0.311 nan 8.300 nan 0.000 0.463 145 V N 2.465 122.602 119.914 0.373 0.000 2.378 145 V HA 0.427 4.548 4.120 0.002 0.000 0.288 145 V C -0.677 175.674 176.094 0.427 0.000 1.016 145 V CA -0.761 61.790 62.300 0.418 0.000 0.840 145 V CB 1.439 33.465 31.823 0.338 0.000 0.994 145 V HN 0.817 nan 8.190 nan 0.000 0.431 146 S N 3.682 119.590 115.700 0.347 0.000 2.451 146 S HA 0.765 5.236 4.470 0.002 0.000 0.301 146 S C 0.176 174.895 174.600 0.199 0.000 1.116 146 S CA -0.549 57.794 58.200 0.238 0.000 1.093 146 S CB 1.769 65.019 63.200 0.083 0.000 1.017 146 S HN 0.997 nan 8.310 nan 0.000 0.482 147 A N 2.801 125.730 122.820 0.181 0.000 2.309 147 A HA 0.505 4.826 4.320 0.002 0.000 0.290 147 A C 0.212 177.727 177.584 -0.115 0.000 1.206 147 A CA -0.584 51.458 52.037 0.008 0.000 0.850 147 A CB -0.254 18.611 19.000 -0.224 0.000 1.118 147 A HN 0.698 nan 8.150 nan 0.000 0.523 148 N N 3.918 122.554 118.700 -0.106 0.000 2.976 148 N HA 0.307 5.048 4.740 0.002 0.000 0.255 148 N C -2.371 173.005 175.510 -0.224 0.000 1.312 148 N CA -2.141 50.882 53.050 -0.046 0.000 0.897 148 N CB 1.238 39.779 38.487 0.090 0.000 1.184 148 N HN 0.301 nan 8.380 nan 0.000 0.497 149 P HA 0.154 nan 4.420 nan 0.000 0.256 149 P C 0.493 177.359 177.300 -0.723 0.000 1.384 149 P CA 0.086 62.760 63.100 -0.710 0.000 0.879 149 P CB -0.127 31.060 31.700 -0.855 0.000 1.403 150 W N 0.075 121.299 121.300 -0.128 0.000 2.812 150 W HA 0.226 4.887 4.660 0.002 0.000 0.263 150 W C 0.630 177.112 176.519 -0.062 0.000 1.284 150 W CA 0.240 57.519 57.345 -0.110 0.000 1.430 150 W CB 0.549 29.946 29.460 -0.105 0.000 1.088 150 W HN -0.198 nan 8.180 nan 0.000 0.623 151 V N 0.432 120.465 119.914 0.198 0.000 2.656 151 V HA 0.472 4.593 4.120 0.002 0.000 0.307 151 V C -0.172 175.962 176.094 0.066 0.000 1.051 151 V CA -0.535 61.870 62.300 0.175 0.000 0.893 151 V CB 2.023 34.010 31.823 0.273 0.000 0.999 151 V HN -0.067 nan 8.190 nan 0.000 0.426 152 S N 7.731 123.416 115.700 -0.025 0.000 3.940 152 S HA 0.382 4.853 4.470 0.002 0.000 0.210 152 S C -0.218 174.301 174.600 -0.135 0.000 1.419 152 S CA -0.429 57.680 58.200 -0.151 0.000 0.912 152 S CB -1.085 61.964 63.200 -0.252 0.000 1.489 152 S HN 0.797 nan 8.310 nan 0.000 0.469 153 F N -0.153 119.829 119.950 0.055 0.000 2.506 153 F HA 0.393 4.922 4.527 0.002 0.000 0.351 153 F C 1.400 177.248 175.800 0.081 0.000 1.136 153 F CA -0.481 57.569 58.000 0.083 0.000 1.298 153 F CB 0.199 39.306 39.000 0.177 0.000 1.145 153 F HN 0.144 nan 8.300 nan 0.000 0.593 154 T N -0.024 114.718 114.554 0.314 0.000 3.023 154 T HA 0.133 4.484 4.350 0.002 0.000 0.249 154 T C 0.119 175.013 174.700 0.323 0.000 1.050 154 T CA 0.621 62.855 62.100 0.222 0.000 1.088 154 T CB -0.128 68.802 68.868 0.105 0.000 0.946 154 T HN 0.668 nan 8.240 nan 0.000 0.480 155 S N 0.258 116.172 115.700 0.358 0.000 2.571 155 S HA 0.679 5.151 4.470 0.002 0.000 0.284 155 S C -1.886 172.779 174.600 0.107 0.000 1.128 155 S CA -0.678 57.679 58.200 0.261 0.000 0.970 155 S CB 0.895 64.156 63.200 0.102 0.000 1.039 155 S HN 0.274 nan 8.310 nan 0.000 0.485 156 F N 3.492 123.309 119.950 -0.222 0.000 2.539 156 F HA 0.613 5.141 4.527 0.002 0.000 0.318 156 F C -1.241 174.411 175.800 -0.247 0.000 1.135 156 F CA -0.495 57.169 58.000 -0.560 0.000 0.915 156 F CB 1.506 39.629 39.000 -1.461 0.000 1.176 156 F HN 0.458 nan 8.300 nan 0.000 0.440 157 D N 6.818 126.714 120.400 -0.841 0.000 2.736 157 D HA 0.210 4.851 4.640 0.002 0.000 0.243 157 D C -1.235 174.821 176.300 -0.406 0.000 1.304 157 D CA -0.256 53.506 54.000 -0.396 0.000 0.934 157 D CB 2.843 43.507 40.800 -0.225 0.000 1.382 157 D HN 0.465 nan 8.370 nan 0.000 0.571 158 L N 2.631 123.771 121.223 -0.138 0.000 2.260 158 L HA 0.359 4.700 4.340 0.002 0.000 0.289 158 L C -0.626 176.230 176.870 -0.023 0.000 1.057 158 L CA -0.195 54.629 54.840 -0.026 0.000 0.811 158 L CB 0.574 42.707 42.059 0.123 0.000 1.184 158 L HN 0.230 nan 8.230 nan 0.000 0.429 159 N N 3.787 122.459 118.700 -0.047 0.000 2.706 159 N HA 0.222 4.963 4.740 0.002 0.000 0.240 159 N C -0.828 174.667 175.510 -0.025 0.000 1.039 159 N CA -0.235 52.796 53.050 -0.031 0.000 0.888 159 N CB 1.384 39.837 38.487 -0.057 0.000 1.128 159 N HN 0.324 nan 8.380 nan 0.000 0.512 160 V N 2.619 122.529 119.914 -0.007 0.000 2.555 160 V HA 0.235 4.356 4.120 0.002 0.000 0.286 160 V C 1.406 177.469 176.094 -0.052 0.000 1.044 160 V CA 0.101 62.365 62.300 -0.060 0.000 1.026 160 V CB 1.003 32.772 31.823 -0.090 0.000 0.981 160 V HN 0.815 nan 8.190 nan 0.000 0.480 161 A N 5.344 128.123 122.820 -0.069 0.000 1.933 161 A HA -0.050 4.271 4.320 0.002 0.000 0.218 161 A C 0.966 178.527 177.584 -0.039 0.000 1.175 161 A CA 1.237 53.245 52.037 -0.047 0.000 0.628 161 A CB -0.177 18.797 19.000 -0.042 0.000 0.814 161 A HN 0.784 nan 8.150 nan 0.000 0.444 162 N N 0.045 118.703 118.700 -0.069 0.000 2.626 162 N HA 0.341 5.082 4.740 0.002 0.000 0.249 162 N C 0.435 175.935 175.510 -0.016 0.000 1.021 162 N CA -0.036 52.990 53.050 -0.039 0.000 0.886 162 N CB 1.343 39.793 38.487 -0.062 0.000 1.149 162 N HN 0.604 nan 8.380 nan 0.000 0.517 163 M N -2.068 117.580 119.600 0.080 0.000 2.556 163 M HA 0.244 4.725 4.480 0.002 0.000 0.245 163 M C -0.453 176.028 176.300 0.302 0.000 1.128 163 M CA 0.347 55.784 55.300 0.229 0.000 1.069 163 M CB -0.075 32.669 32.600 0.240 0.000 1.469 163 M HN -0.144 nan 8.290 nan 0.000 0.494 164 D N 4.299 124.789 120.400 0.149 0.000 2.479 164 D HA -0.017 4.625 4.640 0.002 0.000 0.257 164 D C 0.239 176.480 176.300 -0.099 0.000 1.230 164 D CA 0.879 54.916 54.000 0.062 0.000 0.912 164 D CB -0.026 40.785 40.800 0.020 0.000 1.130 164 D HN 0.437 nan 8.370 nan 0.000 0.515 165 N N 1.454 119.914 118.700 -0.400 0.000 2.828 165 N HA -0.289 4.452 4.740 0.002 0.000 0.248 165 N C -0.163 174.765 175.510 -0.970 0.000 1.044 165 N CA 0.350 52.698 53.050 -1.171 0.000 0.851 165 N CB -1.579 36.530 38.487 -0.630 0.000 1.136 165 N HN 0.371 nan 8.380 nan 0.000 0.572 166 F N 1.414 121.093 119.950 -0.452 0.000 2.451 166 F HA 0.341 4.870 4.527 0.002 0.000 0.356 166 F C 0.287 176.243 175.800 0.260 0.000 1.178 166 F CA -0.710 57.262 58.000 -0.047 0.000 1.210 166 F CB -0.213 38.838 39.000 0.084 0.000 1.504 166 F HN -0.126 nan 8.300 nan 0.000 0.598 167 F N 3.228 123.103 119.950 -0.125 0.000 2.682 167 F HA 0.422 4.950 4.527 0.003 0.000 0.308 167 F C 1.198 176.927 175.800 -0.118 0.000 1.093 167 F CA -0.601 57.346 58.000 -0.090 0.000 1.244 167 F CB -0.905 38.077 39.000 -0.029 0.000 1.052 167 F HN 0.376 nan 8.300 nan 0.000 0.573 168 A N 2.263 125.017 122.820 -0.110 0.000 2.409 168 A HA 0.490 4.811 4.320 0.002 0.000 0.267 168 A C -2.375 175.180 177.584 -0.049 0.000 1.127 168 A CA -1.136 50.908 52.037 0.012 0.000 0.795 168 A CB -0.484 18.622 19.000 0.178 0.000 1.061 168 A HN -0.080 nan 8.150 nan 0.000 0.502 169 P HA 0.306 nan 4.420 nan 0.000 0.276 169 P C -0.834 176.599 177.300 0.221 0.000 1.230 169 P CA -0.147 62.984 63.100 0.052 0.000 0.776 169 P CB 1.092 32.790 31.700 -0.004 0.000 0.888 170 V N 4.946 124.924 119.914 0.108 0.000 2.384 170 V HA 0.363 4.484 4.120 0.002 0.000 0.287 170 V C -0.206 175.937 176.094 0.081 0.000 1.020 170 V CA -0.286 62.173 62.300 0.266 0.000 0.850 170 V CB 0.203 32.201 31.823 0.292 0.000 0.987 170 V HN 0.398 nan 8.190 nan 0.000 0.436 171 F N 2.109 122.239 119.950 0.300 0.000 2.425 171 F HA 0.588 5.116 4.527 0.002 0.000 0.331 171 F C 0.795 176.717 175.800 0.203 0.000 1.085 171 F CA -0.338 57.810 58.000 0.247 0.000 1.028 171 F CB 2.000 41.171 39.000 0.285 0.000 1.177 171 F HN 0.336 nan 8.300 nan 0.000 0.487 172 T N 4.139 118.883 114.554 0.317 0.000 2.791 172 T HA 0.436 4.788 4.350 0.002 0.000 0.288 172 T C -0.232 174.638 174.700 0.283 0.000 0.999 172 T CA -0.637 61.525 62.100 0.104 0.000 0.952 172 T CB 0.781 69.395 68.868 -0.423 0.000 0.938 172 T HN 0.368 nan 8.240 nan 0.000 0.444 173 M N 3.092 122.814 119.600 0.204 0.000 2.084 173 M HA 0.442 4.923 4.480 0.002 0.000 0.351 173 M C 0.962 177.307 176.300 0.076 0.000 1.240 173 M CA -0.527 54.840 55.300 0.113 0.000 1.083 173 M CB 1.003 33.645 32.600 0.070 0.000 1.593 173 M HN 0.784 nan 8.290 nan 0.000 0.463 174 G N 2.282 111.020 108.800 -0.104 0.000 2.532 174 G HA2 0.340 4.301 3.960 0.002 0.000 0.291 174 G HA3 0.340 4.301 3.960 0.002 0.000 0.291 174 G C -0.898 173.831 174.900 -0.285 0.000 1.349 174 G CA -0.657 44.249 45.100 -0.323 0.000 1.038 174 G HN 0.667 nan 8.290 nan 0.000 0.518 175 K N 0.191 120.431 120.400 -0.267 0.000 2.276 175 K HA 0.254 4.575 4.320 0.002 0.000 0.285 175 K C -0.685 175.843 176.600 -0.119 0.000 1.062 175 K CA -0.571 55.555 56.287 -0.269 0.000 0.918 175 K CB 0.384 32.736 32.500 -0.246 0.000 1.055 175 K HN 0.490 nan 8.250 nan 0.000 0.477 176 Y N 3.248 123.464 120.300 -0.141 0.000 2.336 176 Y HA 0.342 4.894 4.550 0.002 0.000 0.331 176 Y C -0.769 175.123 175.900 -0.013 0.000 1.211 176 Y CA -0.892 57.139 58.100 -0.117 0.000 1.346 176 Y CB 0.169 38.491 38.460 -0.230 0.000 1.271 176 Y HN 0.487 nan 8.280 nan 0.000 0.538 177 Y N -1.371 119.032 120.300 0.172 0.000 2.615 177 Y HA 0.713 5.264 4.550 0.002 0.000 0.341 177 Y C -0.806 175.146 175.900 0.086 0.000 1.089 177 Y CA -1.717 56.435 58.100 0.088 0.000 1.049 177 Y CB 0.752 39.215 38.460 0.005 0.000 1.296 177 Y HN 0.661 nan 8.280 nan 0.000 0.470 178 T N 3.214 117.863 114.554 0.158 0.000 2.897 178 T HA 0.509 4.860 4.350 0.002 0.000 0.294 178 T C -1.019 173.769 174.700 0.148 0.000 1.004 178 T CA -0.410 61.735 62.100 0.075 0.000 1.106 178 T CB 0.654 69.565 68.868 0.072 0.000 0.949 178 T HN 0.705 nan 8.240 nan 0.000 0.520 179 Q N 0.861 120.692 119.800 0.052 0.000 2.443 179 Q HA 0.567 4.908 4.340 0.002 0.000 0.258 179 Q C -0.023 176.001 176.000 0.039 0.000 0.967 179 Q CA -0.673 55.179 55.803 0.082 0.000 0.951 179 Q CB 0.827 29.662 28.738 0.161 0.000 1.459 179 Q HN 0.915 nan 8.270 nan 0.000 0.415 180 G N 2.386 111.209 108.800 0.038 0.000 2.564 180 G HA2 -0.332 3.629 3.960 0.002 0.000 0.273 180 G HA3 -0.332 3.629 3.960 0.002 0.000 0.273 180 G C 0.113 175.020 174.900 0.012 0.000 1.242 180 G CA 0.382 45.496 45.100 0.024 0.000 0.951 180 G HN 0.811 nan 8.290 nan 0.000 0.564 181 D N 0.948 121.351 120.400 0.006 0.000 2.351 181 D HA 0.021 4.662 4.640 0.002 0.000 0.216 181 D C 1.111 177.403 176.300 -0.014 0.000 0.968 181 D CA 1.122 55.121 54.000 -0.002 0.000 0.899 181 D CB 0.029 40.829 40.800 0.000 0.000 0.907 181 D HN 0.131 nan 8.370 nan 0.000 0.514 182 K N 0.275 120.661 120.400 -0.022 0.000 2.123 182 K HA 0.402 4.724 4.320 0.002 0.000 0.259 182 K C -0.556 175.987 176.600 -0.095 0.000 0.960 182 K CA -0.910 55.348 56.287 -0.049 0.000 0.872 182 K CB 2.235 34.709 32.500 -0.043 0.000 1.079 182 K HN -0.306 nan 8.250 nan 0.000 0.440 183 V N 4.899 124.735 119.914 -0.130 0.000 2.334 183 V HA 0.407 4.529 4.120 0.002 0.000 0.281 183 V C -0.175 175.757 176.094 -0.269 0.000 1.016 183 V CA -0.825 61.344 62.300 -0.218 0.000 0.832 183 V CB 0.629 32.308 31.823 -0.239 0.000 0.999 183 V HN 0.488 nan 8.190 nan 0.000 0.439 184 L N 4.857 125.801 121.223 -0.464 0.000 2.344 184 L HA 0.681 5.022 4.340 0.002 0.000 0.272 184 L C -0.200 176.427 176.870 -0.405 0.000 1.035 184 L CA -0.449 54.131 54.840 -0.433 0.000 0.807 184 L CB 1.801 43.569 42.059 -0.485 0.000 1.237 184 L HN 0.552 nan 8.230 nan 0.000 0.442 185 M N 3.811 123.328 119.600 -0.139 0.000 2.190 185 M HA 0.439 4.921 4.480 0.002 0.000 0.312 185 M C -2.565 173.702 176.300 -0.055 0.000 0.990 185 M CA -1.810 53.466 55.300 -0.040 0.000 0.927 185 M CB 2.490 35.088 32.600 -0.003 0.000 1.571 185 M HN 0.169 nan 8.290 nan 0.000 0.427 186 P HA 0.109 nan 4.420 nan 0.000 0.264 186 P C -1.432 175.766 177.300 -0.169 0.000 1.193 186 P CA -0.057 62.857 63.100 -0.310 0.000 0.763 186 P CB 0.347 31.383 31.700 -1.107 0.000 0.810 187 L N 3.368 124.665 121.223 0.123 0.000 2.446 187 L HA 0.687 5.029 4.340 0.002 0.000 0.268 187 L C -0.890 176.219 176.870 0.399 0.000 0.975 187 L CA -0.580 54.421 54.840 0.269 0.000 0.848 187 L CB 1.438 43.632 42.059 0.226 0.000 1.225 187 L HN 0.382 nan 8.230 nan 0.000 0.410 188 A N 4.828 127.939 122.820 0.484 0.000 2.324 188 A HA 0.815 5.136 4.320 0.002 0.000 0.330 188 A C -1.090 176.644 177.584 0.250 0.000 1.165 188 A CA -0.468 51.791 52.037 0.370 0.000 0.813 188 A CB 1.115 20.334 19.000 0.366 0.000 1.197 188 A HN 0.705 nan 8.150 nan 0.000 0.484 189 I N 0.843 121.463 120.570 0.083 0.000 2.499 189 I HA 0.343 4.514 4.170 0.002 0.000 0.288 189 I C -0.597 175.434 176.117 -0.145 0.000 1.048 189 I CA -0.153 61.021 61.300 -0.211 0.000 1.062 189 I CB 1.918 39.716 38.000 -0.338 0.000 1.238 189 I HN 0.669 nan 8.210 nan 0.000 0.426 190 Q N 7.239 126.935 119.800 -0.173 0.000 2.325 190 Q HA 0.684 5.025 4.340 0.002 0.000 0.262 190 Q C -1.570 174.293 176.000 -0.229 0.000 0.968 190 Q CA -0.566 55.158 55.803 -0.131 0.000 0.877 190 Q CB 1.852 30.603 28.738 0.022 0.000 1.253 190 Q HN 0.674 nan 8.270 nan 0.000 0.448 191 V N 0.638 120.311 119.914 -0.402 0.000 3.130 191 V HA 0.523 4.644 4.120 0.002 0.000 0.310 191 V C -0.793 175.084 176.094 -0.362 0.000 1.158 191 V CA -1.033 61.043 62.300 -0.374 0.000 1.029 191 V CB 1.997 33.614 31.823 -0.342 0.000 1.057 191 V HN 0.837 nan 8.190 nan 0.000 0.436 192 H N 1.516 120.488 119.070 -0.163 0.000 2.604 192 H HA 0.361 4.918 4.556 0.002 0.000 0.306 192 H C 0.806 176.127 175.328 -0.011 0.000 1.075 192 H CA 0.226 56.282 56.048 0.013 0.000 1.357 192 H CB 0.974 30.886 29.762 0.250 0.000 1.426 192 H HN 0.936 nan 8.280 nan 0.000 0.470 193 H N 4.066 123.057 119.070 -0.132 0.000 2.457 193 H HA -0.118 4.439 4.556 0.002 0.000 0.297 193 H C 1.601 176.861 175.328 -0.114 0.000 1.092 193 H CA 1.536 57.442 56.048 -0.236 0.000 1.309 193 H CB 0.160 29.352 29.762 -0.949 0.000 1.382 193 H HN 0.777 nan 8.280 nan 0.000 0.535 194 A N 0.257 123.367 122.820 0.483 0.000 2.015 194 A HA -0.089 4.232 4.320 0.002 0.000 0.219 194 A C 2.557 180.287 177.584 0.243 0.000 1.163 194 A CA 1.838 54.084 52.037 0.349 0.000 0.646 194 A CB -0.474 18.540 19.000 0.024 0.000 0.806 194 A HN 0.348 nan 8.150 nan 0.000 0.448 195 V N -5.943 113.986 119.914 0.025 0.000 3.565 195 V HA 0.297 4.418 4.120 0.002 0.000 0.260 195 V C 0.537 176.568 176.094 -0.104 0.000 1.231 195 V CA -0.120 62.143 62.300 -0.061 0.000 1.100 195 V CB -0.692 30.925 31.823 -0.344 0.000 0.807 195 V HN 0.352 nan 8.190 nan 0.000 0.454 196 C N 1.922 121.188 119.300 -0.057 0.000 2.516 196 C HA 0.632 5.093 4.460 0.002 0.000 0.338 196 C C -0.461 174.567 174.990 0.063 0.000 1.132 196 C CA -0.898 58.075 59.018 -0.074 0.000 1.310 196 C CB 0.986 28.640 27.740 -0.143 0.000 1.898 196 C HN 0.570 nan 8.230 nan 0.000 0.452 197 D N 1.588 122.197 120.400 0.347 0.000 2.466 197 D HA 0.263 4.904 4.640 0.002 0.000 0.262 197 D C 1.196 177.514 176.300 0.031 0.000 1.177 197 D CA -0.208 53.809 54.000 0.027 0.000 1.035 197 D CB 0.944 41.759 40.800 0.025 0.000 1.105 197 D HN 0.674 nan 8.370 nan 0.000 0.551 198 G N 0.102 108.854 108.800 -0.080 0.000 2.440 198 G HA2 -0.302 3.660 3.960 0.002 0.000 0.218 198 G HA3 -0.302 3.660 3.960 0.002 0.000 0.218 198 G C 1.336 176.224 174.900 -0.020 0.000 1.154 198 G CA 0.453 45.536 45.100 -0.028 0.000 0.767 198 G HN 0.484 nan 8.290 nan 0.000 0.552 199 F N 1.542 121.356 119.950 -0.225 0.000 2.091 199 F HA -0.197 4.331 4.527 0.002 0.000 0.299 199 F C 2.689 178.335 175.800 -0.256 0.000 1.103 199 F CA 2.420 60.255 58.000 -0.274 0.000 1.228 199 F CB -0.364 38.406 39.000 -0.383 0.000 0.984 199 F HN 0.339 nan 8.300 nan 0.000 0.477 200 H N -0.409 118.496 119.070 -0.275 0.000 2.265 200 H HA -0.202 4.355 4.556 0.002 0.000 0.295 200 H C 2.267 177.443 175.328 -0.253 0.000 1.084 200 H CA 2.250 58.051 56.048 -0.413 0.000 1.261 200 H CB -0.917 28.650 29.762 -0.326 0.000 1.360 200 H HN 0.211 nan 8.280 nan 0.000 0.487 201 V N 0.539 120.473 119.914 0.035 0.000 2.392 201 V HA -0.235 3.886 4.120 0.002 0.000 0.249 201 V C 2.560 178.647 176.094 -0.012 0.000 1.059 201 V CA 1.868 64.223 62.300 0.091 0.000 1.051 201 V CB -1.144 30.741 31.823 0.103 0.000 0.658 201 V HN 0.689 nan 8.190 nan 0.000 0.455 202 G N -0.212 108.522 108.800 -0.110 0.000 2.404 202 G HA2 -0.229 3.732 3.960 0.002 0.000 0.214 202 G HA3 -0.229 3.732 3.960 0.002 0.000 0.214 202 G C 1.660 176.446 174.900 -0.191 0.000 1.189 202 G CA 0.752 45.784 45.100 -0.114 0.000 0.789 202 G HN 0.433 nan 8.290 nan 0.000 0.533 203 R N -0.373 119.894 120.500 -0.389 0.000 2.094 203 R HA -0.136 4.206 4.340 0.002 0.000 0.239 203 R C 2.467 178.586 176.300 -0.302 0.000 1.137 203 R CA 1.998 57.844 56.100 -0.423 0.000 0.943 203 R CB -0.379 29.461 30.300 -0.766 0.000 0.850 203 R HN 0.354 nan 8.270 nan 0.000 0.433 204 M N 0.795 120.236 119.600 -0.264 0.000 2.065 204 M HA -0.200 4.281 4.480 0.002 0.000 0.259 204 M C 2.078 178.290 176.300 -0.146 0.000 1.069 204 M CA 1.785 56.983 55.300 -0.170 0.000 1.110 204 M CB -0.535 32.074 32.600 0.016 0.000 1.328 204 M HN 0.380 nan 8.290 nan 0.000 0.405 205 L N 0.648 121.826 121.223 -0.075 0.000 2.042 205 L HA -0.298 4.043 4.340 0.002 0.000 0.210 205 L C 2.215 179.033 176.870 -0.085 0.000 1.076 205 L CA 1.427 56.244 54.840 -0.038 0.000 0.749 205 L CB -1.050 41.019 42.059 0.018 0.000 0.893 205 L HN 0.406 nan 8.230 nan 0.000 0.432 206 N N 0.122 118.756 118.700 -0.111 0.000 2.084 206 N HA -0.194 4.548 4.740 0.002 0.000 0.190 206 N C 1.708 177.090 175.510 -0.213 0.000 1.030 206 N CA 1.268 54.242 53.050 -0.127 0.000 0.849 206 N CB -0.289 38.137 38.487 -0.101 0.000 1.012 206 N HN 0.392 nan 8.380 nan 0.000 0.423 207 E N 0.416 120.440 120.200 -0.294 0.000 2.160 207 E HA -0.152 4.199 4.350 0.002 0.000 0.195 207 E C 1.862 178.069 176.600 -0.654 0.000 0.991 207 E CA 0.438 56.519 56.400 -0.531 0.000 0.810 207 E CB -0.125 29.219 29.700 -0.593 0.000 0.742 207 E HN 0.138 nan 8.360 nan 0.000 0.466 208 L N 1.233 122.213 121.223 -0.405 0.000 2.012 208 L HA -0.263 4.078 4.340 0.002 0.000 0.210 208 L C 2.370 179.111 176.870 -0.215 0.000 1.073 208 L CA 2.008 56.661 54.840 -0.310 0.000 0.748 208 L CB -0.544 41.382 42.059 -0.223 0.000 0.891 208 L HN 0.026 nan 8.230 nan 0.000 0.431 209 Q N -0.624 119.090 119.800 -0.145 0.000 2.119 209 Q HA -0.244 4.097 4.340 0.002 0.000 0.201 209 Q C 2.306 178.269 176.000 -0.062 0.000 0.972 209 Q CA 1.982 57.743 55.803 -0.071 0.000 0.847 209 Q CB -0.293 28.422 28.738 -0.039 0.000 0.903 209 Q HN 0.693 nan 8.270 nan 0.000 0.433 210 Q N -1.472 118.259 119.800 -0.114 0.000 2.020 210 Q HA -0.173 4.169 4.340 0.002 0.000 0.202 210 Q C 1.510 177.529 176.000 0.033 0.000 0.982 210 Q CA 1.779 57.536 55.803 -0.078 0.000 0.838 210 Q CB -0.149 28.483 28.738 -0.176 0.000 0.899 210 Q HN 0.483 nan 8.270 nan 0.000 0.423 211 Y N -0.949 119.287 120.300 -0.106 0.000 2.263 211 Y HA -0.179 4.372 4.550 0.002 0.000 0.292 211 Y C 2.472 178.298 175.900 -0.123 0.000 1.130 211 Y CA -0.023 57.998 58.100 -0.132 0.000 1.179 211 Y CB -0.951 37.360 38.460 -0.249 0.000 0.998 211 Y HN 0.279 nan 8.280 nan 0.000 0.532 212 C N 0.198 119.475 119.300 -0.038 0.000 2.413 212 C HA -0.187 4.274 4.460 0.002 0.000 0.277 212 C C 2.210 177.297 174.990 0.161 0.000 1.265 212 C CA 1.499 60.472 59.018 -0.074 0.000 1.752 212 C CB -0.792 26.865 27.740 -0.139 0.000 1.998 212 C HN 0.502 nan 8.230 nan 0.000 0.489 213 D N -0.522 119.949 120.400 0.118 0.000 2.323 213 D HA -0.031 4.610 4.640 0.002 0.000 0.209 213 D C 1.926 178.309 176.300 0.138 0.000 0.973 213 D CA 0.795 54.869 54.000 0.125 0.000 0.874 213 D CB -0.248 40.597 40.800 0.074 0.000 0.930 213 D HN 0.597 nan 8.370 nan 0.000 0.521 214 E N -0.829 119.471 120.200 0.165 0.000 2.389 214 E HA 0.023 4.374 4.350 0.002 0.000 0.199 214 E C 0.500 177.232 176.600 0.219 0.000 0.978 214 E CA -0.532 55.964 56.400 0.161 0.000 0.912 214 E CB 0.572 30.369 29.700 0.162 0.000 0.907 214 E HN 0.066 nan 8.360 nan 0.000 0.494 215 W N 0.000 121.318 121.300 0.030 0.000 2.388 215 W HA 0.000 4.661 4.660 0.002 0.000 0.303 215 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 215 W CB 0.000 29.462 29.460 0.004 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535