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 3iwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.220 58.200 0.034 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 G N -0.181 108.660 108.800 0.069 0.000 2.663 2 G HA2 0.368 4.329 3.960 0.001 0.000 0.686 2 G HA3 0.368 4.329 3.960 0.001 0.000 0.686 2 G C -1.114 173.897 174.900 0.185 0.000 1.288 2 G CA -0.336 44.820 45.100 0.093 0.000 0.836 2 G HN 1.962 nan 8.290 nan 0.000 0.584 3 F N 1.577 121.530 119.950 0.004 0.000 3.240 3 F HA 0.617 5.144 4.527 0.001 0.000 0.370 3 F C -0.045 175.771 175.800 0.026 0.000 1.271 3 F CA -0.910 57.098 58.000 0.013 0.000 1.224 3 F CB 0.885 39.894 39.000 0.016 0.000 1.624 3 F HN 0.641 nan 8.300 nan 0.000 0.658 4 R N 2.942 123.248 120.500 -0.323 0.000 2.875 4 R HA 0.445 4.786 4.340 0.001 0.000 0.251 4 R C -0.853 175.206 176.300 -0.402 0.000 1.123 4 R CA -1.199 54.765 56.100 -0.226 0.000 1.064 4 R CB 1.418 31.635 30.300 -0.138 0.000 1.205 4 R HN 0.558 nan 8.270 nan 0.000 0.503 5 K N 2.343 122.609 120.400 -0.224 0.000 2.250 5 K HA 0.273 4.594 4.320 0.001 0.000 0.280 5 K C -0.321 176.145 176.600 -0.224 0.000 1.098 5 K CA -0.059 56.092 56.287 -0.226 0.000 0.916 5 K CB 0.283 32.704 32.500 -0.131 0.000 1.209 5 K HN 0.454 nan 8.250 nan 0.000 0.461 6 M N 1.496 120.924 119.600 -0.286 0.000 2.705 6 M HA 0.750 5.231 4.480 0.001 0.000 0.311 6 M C -0.763 175.332 176.300 -0.343 0.000 1.214 6 M CA -0.980 54.162 55.300 -0.264 0.000 0.920 6 M CB 2.034 34.485 32.600 -0.249 0.000 1.687 6 M HN 0.353 nan 8.290 nan 0.000 0.481 7 A N 0.778 123.411 122.820 -0.312 0.000 2.479 7 A HA 0.864 5.185 4.320 0.001 0.000 0.296 7 A C -1.356 176.024 177.584 -0.341 0.000 1.121 7 A CA -0.705 51.085 52.037 -0.411 0.000 0.743 7 A CB 0.952 19.797 19.000 -0.258 0.000 1.323 7 A HN 0.697 nan 8.150 nan 0.000 0.415 8 F N 0.771 120.625 119.950 -0.160 0.000 2.484 8 F HA 0.370 4.898 4.527 0.002 0.000 0.360 8 F C -1.792 174.055 175.800 0.079 0.000 1.101 8 F CA -1.732 56.230 58.000 -0.063 0.000 1.251 8 F CB -0.058 38.884 39.000 -0.097 0.000 1.132 8 F HN 0.236 nan 8.300 nan 0.000 0.570 9 P HA -0.083 nan 4.420 nan 0.000 0.251 9 P C 0.724 178.188 177.300 0.272 0.000 1.154 9 P CA 0.496 63.722 63.100 0.210 0.000 0.805 9 P CB 0.138 31.927 31.700 0.149 0.000 0.759 10 S N 2.717 118.576 115.700 0.264 0.000 2.440 10 S HA -0.192 4.279 4.470 0.001 0.000 0.240 10 S C 2.208 176.825 174.600 0.028 0.000 1.014 10 S CA 1.049 59.373 58.200 0.205 0.000 0.980 10 S CB -1.339 61.963 63.200 0.171 0.000 0.775 10 S HN 0.486 nan 8.310 nan 0.000 0.499 11 G N 2.545 111.378 108.800 0.055 0.000 2.808 11 G HA2 -0.418 3.543 3.960 0.001 0.000 0.225 11 G HA3 -0.418 3.543 3.960 0.001 0.000 0.225 11 G C 1.398 176.287 174.900 -0.018 0.000 1.210 11 G CA 1.572 46.687 45.100 0.024 0.000 0.777 11 G HN 0.584 nan 8.290 nan 0.000 0.640 12 K N -0.593 119.787 120.400 -0.033 0.000 2.074 12 K HA -0.031 4.290 4.320 0.001 0.000 0.209 12 K C 2.627 179.162 176.600 -0.108 0.000 1.048 12 K CA 1.325 57.577 56.287 -0.059 0.000 0.926 12 K CB -0.250 32.216 32.500 -0.057 0.000 0.713 12 K HN 0.271 nan 8.250 nan 0.000 0.444 13 V N 0.966 120.730 119.914 -0.250 0.000 2.719 13 V HA -0.140 3.980 4.120 0.001 0.000 0.252 13 V C 1.762 177.785 176.094 -0.118 0.000 1.065 13 V CA 1.341 63.474 62.300 -0.279 0.000 1.086 13 V CB -0.266 31.081 31.823 -0.794 0.000 0.700 13 V HN 0.304 nan 8.190 nan 0.000 0.467 14 E N 0.722 120.875 120.200 -0.078 0.000 2.118 14 E HA -0.181 4.170 4.350 0.001 0.000 0.195 14 E C 2.109 178.721 176.600 0.020 0.000 0.992 14 E CA 1.308 57.702 56.400 -0.009 0.000 0.804 14 E CB -0.315 29.395 29.700 0.015 0.000 0.741 14 E HN 0.627 nan 8.360 nan 0.000 0.458 15 G N -0.778 108.032 108.800 0.017 0.000 3.124 15 G HA2 -0.079 3.882 3.960 0.001 0.000 0.212 15 G HA3 -0.079 3.882 3.960 0.001 0.000 0.212 15 G C 0.847 175.787 174.900 0.068 0.000 1.181 15 G CA -0.044 45.084 45.100 0.047 0.000 0.803 15 G HN 0.257 nan 8.290 nan 0.000 0.529 16 C N 0.266 119.598 119.300 0.052 0.000 3.183 16 C HA 0.423 4.884 4.460 0.001 0.000 0.285 16 C C 0.535 175.603 174.990 0.129 0.000 1.313 16 C CA -0.761 58.301 59.018 0.073 0.000 1.711 16 C CB -0.709 27.015 27.740 -0.028 0.000 2.135 16 C HN 0.263 nan 8.230 nan 0.000 0.651 17 M N 2.841 122.501 119.600 0.100 0.000 2.094 17 M HA 0.387 4.868 4.480 0.001 0.000 0.348 17 M C -0.187 176.152 176.300 0.065 0.000 1.267 17 M CA 0.178 55.516 55.300 0.063 0.000 1.125 17 M CB 0.403 33.026 32.600 0.038 0.000 1.527 17 M HN 0.230 nan 8.290 nan 0.000 0.447 18 V N 2.157 122.090 119.914 0.032 0.000 3.046 18 V HA 0.680 4.801 4.120 0.001 0.000 0.316 18 V C -0.682 175.381 176.094 -0.053 0.000 1.104 18 V CA -1.032 61.245 62.300 -0.038 0.000 1.006 18 V CB 2.098 33.831 31.823 -0.150 0.000 1.058 18 V HN 0.829 nan 8.190 nan 0.000 0.440 19 Q N 1.238 120.998 119.800 -0.066 0.000 2.271 19 Q HA 0.684 5.025 4.340 0.001 0.000 0.258 19 Q C -1.775 174.193 176.000 -0.052 0.000 0.936 19 Q CA -0.636 55.141 55.803 -0.043 0.000 0.909 19 Q CB 2.051 30.776 28.738 -0.021 0.000 1.253 19 Q HN 0.762 nan 8.270 nan 0.000 0.440 20 V N 4.418 124.312 119.914 -0.033 0.000 2.326 20 V HA 0.365 4.486 4.120 0.001 0.000 0.281 20 V C -0.585 175.528 176.094 0.031 0.000 1.015 20 V CA -0.473 61.824 62.300 -0.005 0.000 0.823 20 V CB 1.429 33.243 31.823 -0.015 0.000 1.009 20 V HN 0.902 nan 8.190 nan 0.000 0.436 21 T N 2.914 117.491 114.554 0.038 0.000 2.829 21 T HA 0.443 4.793 4.350 0.001 0.000 0.280 21 T C -0.158 174.548 174.700 0.010 0.000 0.999 21 T CA -0.536 61.579 62.100 0.024 0.000 0.983 21 T CB 1.233 70.103 68.868 0.003 0.000 0.968 21 T HN 0.859 nan 8.240 nan 0.000 0.446 22 C N 0.579 119.859 119.300 -0.033 0.000 2.814 22 C HA 0.844 5.305 4.460 0.001 0.000 0.269 22 C C 0.852 175.777 174.990 -0.108 0.000 1.090 22 C CA -0.815 58.116 59.018 -0.146 0.000 1.492 22 C CB -1.029 26.475 27.740 -0.393 0.000 1.825 22 C HN 1.448 nan 8.230 nan 0.000 0.442 23 G N 4.489 113.242 108.800 -0.078 0.000 2.883 23 G HA2 0.229 4.189 3.960 0.001 0.000 0.219 23 G HA3 0.229 4.189 3.960 0.001 0.000 0.219 23 G C 0.662 175.543 174.900 -0.032 0.000 0.908 23 G CA 0.870 45.936 45.100 -0.057 0.000 0.978 23 G HN 3.065 nan 8.290 nan 0.000 0.365 24 T N -2.202 112.342 114.554 -0.018 0.000 12.209 24 T HA -0.354 3.997 4.350 0.001 0.000 0.417 24 T C 1.359 176.066 174.700 0.011 0.000 1.458 24 T CA 2.698 64.796 62.100 -0.003 0.000 2.409 24 T CB -2.064 66.802 68.868 -0.003 0.000 2.842 24 T HN 2.196 nan 8.240 nan 0.000 0.841 25 T N 4.094 118.655 114.554 0.011 0.000 2.761 25 T HA 0.499 4.850 4.350 0.001 0.000 0.287 25 T C 0.047 174.766 174.700 0.032 0.000 0.931 25 T CA 0.502 62.622 62.100 0.033 0.000 1.164 25 T CB 0.580 69.475 68.868 0.044 0.000 0.876 25 T HN 0.761 nan 8.240 nan 0.000 0.534 26 T N 5.178 119.757 114.554 0.041 0.000 2.824 26 T HA 0.673 5.024 4.350 0.001 0.000 0.282 26 T C -0.336 174.389 174.700 0.042 0.000 0.993 26 T CA -0.897 61.225 62.100 0.036 0.000 0.967 26 T CB 1.192 70.083 68.868 0.037 0.000 0.960 26 T HN 0.451 nan 8.240 nan 0.000 0.441 27 L N 0.464 121.697 121.223 0.018 0.000 2.441 27 L HA 0.777 5.118 4.340 0.001 0.000 0.240 27 L C -0.813 176.035 176.870 -0.036 0.000 1.145 27 L CA -1.109 53.727 54.840 -0.006 0.000 1.025 27 L CB 0.397 42.440 42.059 -0.027 0.000 1.585 27 L HN 0.302 nan 8.230 nan 0.000 0.410 28 N N -0.701 117.954 118.700 -0.074 0.000 2.477 28 N HA 0.764 5.505 4.740 0.001 0.000 0.284 28 N C -0.779 174.678 175.510 -0.089 0.000 1.182 28 N CA 0.063 53.068 53.050 -0.074 0.000 0.949 28 N CB 1.890 40.327 38.487 -0.083 0.000 1.204 28 N HN 1.006 nan 8.380 nan 0.000 0.526 29 G N 0.112 108.873 108.800 -0.065 0.000 2.682 29 G HA2 0.434 4.395 3.960 0.001 0.000 0.300 29 G HA3 0.434 4.395 3.960 0.001 0.000 0.300 29 G C -1.351 173.536 174.900 -0.021 0.000 1.391 29 G CA -0.495 44.572 45.100 -0.054 0.000 0.990 29 G HN 0.374 nan 8.290 nan 0.000 0.501 30 L N 1.990 123.201 121.223 -0.021 0.000 2.257 30 L HA 0.472 4.813 4.340 0.001 0.000 0.290 30 L C -1.108 175.823 176.870 0.102 0.000 1.044 30 L CA -0.865 53.934 54.840 -0.069 0.000 0.810 30 L CB 1.049 42.926 42.059 -0.303 0.000 1.193 30 L HN 0.665 nan 8.230 nan 0.000 0.425 31 W N 8.072 129.297 121.300 -0.126 0.000 2.347 31 W HA 0.479 5.139 4.660 0.001 0.000 0.321 31 W C -1.616 174.834 176.519 -0.114 0.000 0.971 31 W CA -0.995 56.306 57.345 -0.074 0.000 1.508 31 W CB 0.421 29.847 29.460 -0.057 0.000 1.299 31 W HN 0.232 nan 8.180 nan 0.000 0.399 32 L N 6.751 127.888 121.223 -0.144 0.000 2.317 32 L HA 0.323 4.664 4.340 0.001 0.000 0.281 32 L C 1.194 177.900 176.870 -0.274 0.000 1.024 32 L CA -0.739 53.872 54.840 -0.382 0.000 0.810 32 L CB 1.373 43.036 42.059 -0.659 0.000 1.240 32 L HN 0.342 nan 8.230 nan 0.000 0.427 33 D N 1.936 122.155 120.400 -0.301 0.000 4.333 33 D HA -0.310 4.331 4.640 0.001 0.000 0.358 33 D C 0.547 176.732 176.300 -0.193 0.000 0.472 33 D CA 2.640 56.525 54.000 -0.192 0.000 1.185 33 D CB -0.339 40.450 40.800 -0.019 0.000 0.581 33 D HN 1.002 nan 8.370 nan 0.000 0.288 34 D N -0.118 120.268 120.400 -0.023 0.000 2.865 34 D HA 0.190 4.831 4.640 0.001 0.000 0.347 34 D C -0.732 175.656 176.300 0.147 0.000 1.498 34 D CA -0.083 53.983 54.000 0.111 0.000 0.787 34 D CB 0.058 40.905 40.800 0.079 0.000 1.190 34 D HN 0.153 nan 8.370 nan 0.000 0.445 35 T N -0.154 114.498 114.554 0.163 0.000 2.900 35 T HA 0.579 4.930 4.350 0.001 0.000 0.295 35 T C -0.456 174.368 174.700 0.206 0.000 1.044 35 T CA -0.797 61.337 62.100 0.056 0.000 0.995 35 T CB 2.407 71.187 68.868 -0.146 0.000 1.072 35 T HN 0.171 nan 8.240 nan 0.000 0.473 36 V N 0.660 120.584 119.914 0.016 0.000 2.487 36 V HA 0.704 4.825 4.120 0.001 0.000 0.298 36 V C -1.427 174.620 176.094 -0.079 0.000 1.028 36 V CA -1.030 61.319 62.300 0.082 0.000 0.860 36 V CB 0.412 32.226 31.823 -0.015 0.000 0.991 36 V HN 0.867 nan 8.190 nan 0.000 0.427 37 Y N 3.783 124.038 120.300 -0.075 0.000 2.352 37 Y HA 0.810 5.360 4.550 0.001 0.000 0.326 37 Y C 0.738 176.546 175.900 -0.154 0.000 1.166 37 Y CA -0.394 57.642 58.100 -0.107 0.000 1.182 37 Y CB 1.809 40.212 38.460 -0.095 0.000 1.216 37 Y HN 1.171 nan 8.280 nan 0.000 0.474 38 C N 0.537 119.816 119.300 -0.034 0.000 3.303 38 C HA 0.515 4.975 4.460 0.001 0.000 0.340 38 C C -3.095 171.767 174.990 -0.213 0.000 1.274 38 C CA -2.386 56.544 59.018 -0.146 0.000 1.234 38 C CB 1.320 28.971 27.740 -0.148 0.000 1.532 38 C HN 0.493 nan 8.230 nan 0.000 0.483 39 P HA 0.163 nan 4.420 nan 0.000 0.269 39 P C 0.379 177.484 177.300 -0.324 0.000 1.211 39 P CA 0.384 63.192 63.100 -0.486 0.000 0.781 39 P CB 0.453 31.550 31.700 -1.005 0.000 0.877 40 R N 1.646 122.045 120.500 -0.169 0.000 2.212 40 R HA -0.077 4.264 4.340 0.001 0.000 0.095 40 R C 1.265 177.532 176.300 -0.055 0.000 0.528 40 R CA 0.763 56.843 56.100 -0.033 0.000 1.881 40 R CB -1.282 28.991 30.300 -0.046 0.000 0.492 40 R HN 0.738 nan 8.270 nan 0.000 0.693 41 H N -1.635 117.676 119.070 0.401 0.000 3.427 41 H HA -0.186 4.371 4.556 0.001 0.000 0.265 41 H C 0.810 176.228 175.328 0.150 0.000 1.033 41 H CA 1.314 57.564 56.048 0.336 0.000 1.207 41 H CB -1.658 28.328 29.762 0.373 0.000 1.286 41 H HN 0.255 nan 8.280 nan 0.000 0.320 42 V N 1.446 121.361 119.914 0.003 0.000 2.626 42 V HA -0.049 4.072 4.120 0.001 0.000 0.252 42 V C 1.948 178.115 176.094 0.123 0.000 1.067 42 V CA 1.415 63.750 62.300 0.059 0.000 1.081 42 V CB -0.590 31.250 31.823 0.028 0.000 0.686 42 V HN 0.634 nan 8.190 nan 0.000 0.468 43 I N -0.546 120.120 120.570 0.160 0.000 2.571 43 I HA 0.354 4.525 4.170 0.001 0.000 0.282 43 I C -0.205 175.958 176.117 0.078 0.000 1.085 43 I CA 0.127 61.489 61.300 0.103 0.000 1.677 43 I CB -1.754 36.336 38.000 0.150 0.000 1.460 43 I HN 0.229 nan 8.210 nan 0.000 0.693 44 C N 1.475 120.820 119.300 0.075 0.000 3.335 44 C HA 0.675 5.136 4.460 0.001 0.000 0.356 44 C C 1.466 176.471 174.990 0.025 0.000 1.570 44 C CA 0.320 59.364 59.018 0.043 0.000 1.271 44 C CB 1.944 29.733 27.740 0.082 0.000 1.873 44 C HN 0.676 nan 8.230 nan 0.000 0.439 45 T N -2.663 111.894 114.554 0.005 0.000 3.073 45 T HA 0.478 4.829 4.350 0.001 0.000 0.264 45 T C 0.678 175.377 174.700 -0.003 0.000 0.893 45 T CA 0.965 63.063 62.100 -0.002 0.000 0.863 45 T CB 0.451 69.310 68.868 -0.016 0.000 1.247 45 T HN 2.339 nan 8.240 nan 0.000 0.546 46 A N 1.794 124.610 122.820 -0.007 0.000 3.599 46 A HA -0.144 4.176 4.320 0.001 0.000 0.227 46 A C 1.120 178.696 177.584 -0.014 0.000 1.233 46 A CA 1.012 53.043 52.037 -0.010 0.000 1.418 46 A CB -2.278 16.721 19.000 -0.002 0.000 1.041 46 A HN 0.728 nan 8.150 nan 0.000 0.864 47 E N -0.706 119.483 120.200 -0.019 0.000 2.541 47 E HA 0.163 4.514 4.350 0.001 0.000 0.219 47 E C 0.315 176.898 176.600 -0.028 0.000 0.922 47 E CA 0.471 56.859 56.400 -0.020 0.000 1.095 47 E CB 0.074 29.763 29.700 -0.018 0.000 1.112 47 E HN 0.646 nan 8.360 nan 0.000 0.516 48 D N 1.048 121.425 120.400 -0.039 0.000 2.500 48 D HA -0.017 4.624 4.640 0.001 0.000 0.217 48 D C 1.929 178.185 176.300 -0.075 0.000 1.159 48 D CA -0.112 53.853 54.000 -0.058 0.000 0.828 48 D CB 0.028 40.785 40.800 -0.073 0.000 1.039 48 D HN 0.035 nan 8.370 nan 0.000 0.512 49 M N 0.321 119.889 119.600 -0.053 0.000 2.089 49 M HA -0.141 4.340 4.480 0.001 0.000 0.257 49 M C 1.770 178.051 176.300 -0.031 0.000 1.071 49 M CA 1.376 56.648 55.300 -0.046 0.000 1.096 49 M CB -1.414 31.166 32.600 -0.034 0.000 1.330 49 M HN 0.220 nan 8.290 nan 0.000 0.403 50 L N 0.561 121.770 121.223 -0.023 0.000 1.961 50 L HA -0.079 4.262 4.340 0.001 0.000 0.210 50 L C 0.894 177.759 176.870 -0.010 0.000 1.072 50 L CA 1.540 56.375 54.840 -0.008 0.000 0.749 50 L CB -0.211 41.843 42.059 -0.007 0.000 0.889 50 L HN 0.451 nan 8.230 nan 0.000 0.432 51 N N 0.249 118.933 118.700 -0.026 0.000 2.800 51 N HA 0.311 5.051 4.740 0.001 0.000 0.240 51 N C -2.659 172.808 175.510 -0.071 0.000 1.096 51 N CA -1.550 51.482 53.050 -0.030 0.000 0.877 51 N CB 0.967 39.443 38.487 -0.017 0.000 1.138 51 N HN 0.059 nan 8.380 nan 0.000 0.509 52 P HA 0.313 nan 4.420 nan 0.000 0.304 52 P C -0.808 176.333 177.300 -0.266 0.000 1.406 52 P CA -0.615 62.322 63.100 -0.272 0.000 0.948 52 P CB 0.817 32.200 31.700 -0.530 0.000 0.972 53 N N 2.677 121.292 118.700 -0.141 0.000 2.508 53 N HA 0.062 4.803 4.740 0.001 0.000 0.253 53 N C 0.620 176.121 175.510 -0.015 0.000 1.145 53 N CA -0.022 53.008 53.050 -0.034 0.000 0.973 53 N CB -0.120 38.367 38.487 0.000 0.000 1.305 53 N HN 0.278 nan 8.380 nan 0.000 0.506 54 Y N 1.222 121.555 120.300 0.055 0.000 2.070 54 Y HA -0.160 4.391 4.550 0.001 0.000 0.280 54 Y C 1.290 177.227 175.900 0.063 0.000 1.148 54 Y CA 1.106 59.247 58.100 0.068 0.000 1.125 54 Y CB -0.362 38.148 38.460 0.083 0.000 0.975 54 Y HN 0.469 nan 8.280 nan 0.000 0.492 55 E N 0.953 121.289 120.200 0.226 0.000 2.529 55 E HA -0.119 4.232 4.350 0.001 0.000 0.259 55 E C 0.439 177.100 176.600 0.102 0.000 0.966 55 E CA 0.856 57.338 56.400 0.137 0.000 0.937 55 E CB 0.176 29.936 29.700 0.100 0.000 0.923 55 E HN 0.526 nan 8.360 nan 0.000 0.468 56 D N 2.232 122.687 120.400 0.092 0.000 2.580 56 D HA -0.334 4.307 4.640 0.001 0.000 0.203 56 D C 0.793 177.129 176.300 0.060 0.000 1.389 56 D CA 1.507 55.548 54.000 0.068 0.000 1.843 56 D CB -1.525 39.302 40.800 0.046 0.000 1.380 56 D HN 0.499 nan 8.370 nan 0.000 0.551 57 L N 0.104 121.360 121.223 0.056 0.000 2.191 57 L HA 0.141 4.482 4.340 0.001 0.000 0.212 57 L C 1.123 178.030 176.870 0.060 0.000 1.103 57 L CA 1.210 56.068 54.840 0.029 0.000 0.769 57 L CB -0.149 41.898 42.059 -0.020 0.000 0.908 57 L HN 0.490 nan 8.230 nan 0.000 0.438 58 L N -1.015 120.279 121.223 0.118 0.000 2.289 58 L HA 0.564 4.905 4.340 0.001 0.000 0.285 58 L C -0.517 176.449 176.870 0.160 0.000 1.049 58 L CA -0.552 54.382 54.840 0.157 0.000 0.804 58 L CB 1.300 43.500 42.059 0.235 0.000 1.195 58 L HN -0.049 nan 8.230 nan 0.000 0.428 59 I N 3.169 123.829 120.570 0.150 0.000 8.454 59 I HA -0.152 4.019 4.170 0.001 0.000 0.127 59 I C 0.679 176.826 176.117 0.050 0.000 1.857 59 I CA 1.566 62.943 61.300 0.127 0.000 2.037 59 I CB -0.218 37.867 38.000 0.142 0.000 3.834 59 I HN 1.182 nan 8.210 nan 0.000 0.169 60 R N 1.933 122.449 120.500 0.027 0.000 3.177 60 R HA -0.180 4.161 4.340 0.001 0.000 0.315 60 R C -0.588 175.690 176.300 -0.036 0.000 0.603 60 R CA 1.706 57.805 56.100 -0.002 0.000 1.571 60 R CB -0.696 29.600 30.300 -0.007 0.000 1.574 60 R HN 0.641 nan 8.270 nan 0.000 0.440 61 K N 1.546 121.908 120.400 -0.064 0.000 2.095 61 K HA 0.567 4.888 4.320 0.001 0.000 0.252 61 K C -0.118 176.332 176.600 -0.250 0.000 0.977 61 K CA 0.080 56.260 56.287 -0.178 0.000 0.900 61 K CB 1.819 34.193 32.500 -0.210 0.000 1.060 61 K HN 0.248 nan 8.250 nan 0.000 0.449 62 S N -0.287 115.205 115.700 -0.346 0.000 2.672 62 S HA 0.168 4.638 4.470 0.001 0.000 0.271 62 S C -0.013 174.450 174.600 -0.229 0.000 1.171 62 S CA -0.657 57.320 58.200 -0.372 0.000 0.817 62 S CB 0.717 63.728 63.200 -0.315 0.000 1.150 62 S HN 0.526 nan 8.310 nan 0.000 0.478 63 N N 1.582 120.238 118.700 -0.073 0.000 2.586 63 N HA -0.077 4.664 4.740 0.001 0.000 0.191 63 N C 0.937 176.498 175.510 0.085 0.000 1.085 63 N CA 1.564 54.664 53.050 0.083 0.000 0.921 63 N CB -0.650 37.882 38.487 0.075 0.000 0.954 63 N HN 0.770 nan 8.380 nan 0.000 0.448 64 H N -3.262 115.840 119.070 0.054 0.000 2.662 64 H HA 0.375 4.932 4.556 0.001 0.000 0.268 64 H C 0.136 175.423 175.328 -0.068 0.000 1.152 64 H CA -0.085 55.968 56.048 0.008 0.000 1.072 64 H CB 0.149 29.910 29.762 -0.002 0.000 1.660 64 H HN 0.087 nan 8.280 nan 0.000 0.584 65 S N 0.154 115.878 115.700 0.040 0.000 2.568 65 S HA 0.238 4.709 4.470 0.001 0.000 0.232 65 S C -0.406 173.884 174.600 -0.517 0.000 0.975 65 S CA -0.682 57.389 58.200 -0.216 0.000 0.949 65 S CB -0.588 62.419 63.200 -0.323 0.000 0.829 65 S HN 0.216 nan 8.310 nan 0.000 0.479 66 F N 2.650 122.579 119.950 -0.034 0.000 2.500 66 F HA 0.533 5.061 4.527 0.001 0.000 0.349 66 F C -0.585 175.189 175.800 -0.044 0.000 1.127 66 F CA -1.325 56.643 58.000 -0.052 0.000 0.998 66 F CB 1.594 40.549 39.000 -0.074 0.000 1.237 66 F HN 0.051 nan 8.300 nan 0.000 0.439 67 L N 2.444 123.719 121.223 0.087 0.000 2.272 67 L HA 0.849 5.189 4.340 0.001 0.000 0.289 67 L C -0.889 175.986 176.870 0.009 0.000 1.032 67 L CA -0.789 54.072 54.840 0.035 0.000 0.810 67 L CB 1.115 43.175 42.059 0.001 0.000 1.205 67 L HN 0.253 nan 8.230 nan 0.000 0.422 68 V N 3.350 123.239 119.914 -0.042 0.000 2.398 68 V HA 0.484 4.605 4.120 0.001 0.000 0.286 68 V C -0.128 175.869 176.094 -0.162 0.000 1.026 68 V CA -0.299 61.932 62.300 -0.115 0.000 0.868 68 V CB 1.357 33.066 31.823 -0.189 0.000 0.982 68 V HN 0.839 nan 8.190 nan 0.000 0.443 69 Q N 3.021 122.732 119.800 -0.148 0.000 2.330 69 Q HA 0.691 5.032 4.340 0.001 0.000 0.269 69 Q C -0.777 175.130 176.000 -0.154 0.000 1.022 69 Q CA -0.493 55.232 55.803 -0.129 0.000 0.796 69 Q CB 2.120 30.817 28.738 -0.068 0.000 1.271 69 Q HN 0.833 nan 8.270 nan 0.000 0.450 70 A N 2.447 125.160 122.820 -0.177 0.000 2.842 70 A HA 0.686 5.007 4.320 0.001 0.000 0.339 70 A C 0.550 178.110 177.584 -0.040 0.000 1.177 70 A CA 0.362 52.314 52.037 -0.140 0.000 0.797 70 A CB 0.037 18.860 19.000 -0.295 0.000 1.094 70 A HN 0.950 nan 8.150 nan 0.000 0.474 71 G N 1.605 110.397 108.800 -0.012 0.000 3.138 71 G HA2 -0.282 3.679 3.960 0.001 0.000 0.247 71 G HA3 -0.282 3.679 3.960 0.001 0.000 0.247 71 G C 0.632 175.531 174.900 -0.002 0.000 1.642 71 G CA 0.369 45.475 45.100 0.009 0.000 1.087 71 G HN 0.895 nan 8.290 nan 0.000 0.558 72 N N -0.280 118.418 118.700 -0.004 0.000 2.143 72 N HA 0.342 5.083 4.740 0.001 0.000 0.222 72 N C 0.022 175.521 175.510 -0.019 0.000 1.264 72 N CA 0.241 53.286 53.050 -0.009 0.000 0.897 72 N CB 0.985 39.473 38.487 0.001 0.000 1.092 72 N HN 0.359 nan 8.380 nan 0.000 0.516 73 V N 1.907 121.805 119.914 -0.028 0.000 2.530 73 V HA 0.140 4.260 4.120 0.001 0.000 0.282 73 V C 0.458 176.504 176.094 -0.080 0.000 1.048 73 V CA -0.115 62.161 62.300 -0.040 0.000 0.997 73 V CB 1.351 33.155 31.823 -0.031 0.000 0.987 73 V HN 0.260 nan 8.190 nan 0.000 0.477 74 Q N 3.437 123.196 119.800 -0.067 0.000 2.256 74 Q HA 0.740 5.081 4.340 0.001 0.000 0.232 74 Q C -1.449 174.483 176.000 -0.113 0.000 0.965 74 Q CA -0.622 55.129 55.803 -0.087 0.000 0.908 74 Q CB 1.342 30.050 28.738 -0.050 0.000 1.209 74 Q HN 0.664 nan 8.270 nan 0.000 0.489 75 L N 0.562 121.702 121.223 -0.138 0.000 2.455 75 L HA 0.566 4.907 4.340 0.001 0.000 0.264 75 L C -0.873 175.954 176.870 -0.073 0.000 0.968 75 L CA -0.942 53.827 54.840 -0.118 0.000 0.827 75 L CB 1.808 43.733 42.059 -0.223 0.000 1.317 75 L HN 0.509 nan 8.230 nan 0.000 0.407 76 R N 1.223 121.708 120.500 -0.026 0.000 2.449 76 R HA 0.333 4.674 4.340 0.001 0.000 0.296 76 R C -0.599 175.697 176.300 -0.007 0.000 1.047 76 R CA -0.580 55.520 56.100 0.000 0.000 1.018 76 R CB 0.686 30.997 30.300 0.019 0.000 0.962 76 R HN 0.375 nan 8.270 nan 0.000 0.428 77 V N 5.845 125.764 119.914 0.008 0.000 2.479 77 V HA -0.023 4.098 4.120 0.001 0.000 0.281 77 V C 1.340 177.448 176.094 0.023 0.000 1.031 77 V CA 0.278 62.578 62.300 -0.000 0.000 1.038 77 V CB 0.864 32.702 31.823 0.025 0.000 0.981 77 V HN 0.741 nan 8.190 nan 0.000 0.478 78 I N 2.941 123.515 120.570 0.006 0.000 3.936 78 I HA 0.574 4.745 4.170 0.001 0.000 0.330 78 I C 0.319 176.436 176.117 0.001 0.000 1.509 78 I CA 0.231 61.538 61.300 0.012 0.000 1.126 78 I CB 0.351 38.357 38.000 0.010 0.000 1.115 78 I HN 0.676 nan 8.210 nan 0.000 0.424 79 G N 2.194 110.993 108.800 -0.001 0.000 2.174 79 G HA2 0.305 4.266 3.960 0.001 0.000 0.312 79 G HA3 0.305 4.266 3.960 0.001 0.000 0.312 79 G C -1.531 173.340 174.900 -0.049 0.000 1.663 79 G CA -0.700 44.383 45.100 -0.029 0.000 0.920 79 G HN 0.717 nan 8.290 nan 0.000 0.664 80 H N -0.352 118.641 119.070 -0.127 0.000 2.463 80 H HA 0.863 5.419 4.556 0.001 0.000 0.332 80 H C 0.055 175.307 175.328 -0.127 0.000 1.127 80 H CA -0.546 55.387 56.048 -0.193 0.000 1.238 80 H CB 2.110 31.762 29.762 -0.182 0.000 1.478 80 H HN 0.686 nan 8.280 nan 0.000 0.499 81 S N 3.467 119.093 115.700 -0.124 0.000 2.592 81 S HA 0.227 4.698 4.470 0.001 0.000 0.275 81 S C -0.500 174.056 174.600 -0.073 0.000 1.169 81 S CA -1.064 57.067 58.200 -0.115 0.000 0.958 81 S CB 1.039 64.158 63.200 -0.134 0.000 1.095 81 S HN 0.879 nan 8.310 nan 0.000 0.471 82 M N 2.619 122.205 119.600 -0.023 0.000 2.226 82 M HA 0.301 4.782 4.480 0.001 0.000 0.324 82 M C 0.365 176.649 176.300 -0.026 0.000 1.112 82 M CA 0.387 55.679 55.300 -0.013 0.000 1.176 82 M CB 0.704 33.321 32.600 0.029 0.000 1.430 82 M HN 0.902 nan 8.290 nan 0.000 0.462 83 Q N 2.139 121.926 119.800 -0.022 0.000 2.038 83 Q HA 0.126 4.467 4.340 0.001 0.000 0.240 83 Q C -0.664 175.336 176.000 -0.001 0.000 0.831 83 Q CA 0.117 55.916 55.803 -0.007 0.000 1.068 83 Q CB 0.433 29.175 28.738 0.007 0.000 1.241 83 Q HN 1.053 nan 8.270 nan 0.000 0.435 84 N N -1.542 117.149 118.700 -0.016 0.000 2.434 84 N HA -0.116 4.625 4.740 0.001 0.000 0.200 84 N C -0.131 175.352 175.510 -0.045 0.000 1.661 84 N CA 1.404 54.441 53.050 -0.021 0.000 3.337 84 N CB -0.927 37.551 38.487 -0.015 0.000 1.482 84 N HN 0.267 nan 8.380 nan 0.000 1.111 85 C N 1.366 120.633 119.300 -0.056 0.000 3.774 85 C HA 0.525 4.986 4.460 0.001 0.000 0.290 85 C C 0.438 175.434 174.990 0.010 0.000 2.291 85 C CA -0.519 58.458 59.018 -0.068 0.000 1.609 85 C CB -0.322 27.342 27.740 -0.127 0.000 3.321 85 C HN 0.306 nan 8.230 nan 0.000 0.449 86 L N 0.393 121.610 121.223 -0.009 0.000 2.491 86 L HA 0.710 5.051 4.340 0.001 0.000 0.264 86 L C -0.518 176.326 176.870 -0.044 0.000 1.053 86 L CA -0.741 54.098 54.840 -0.001 0.000 0.858 86 L CB 0.977 43.072 42.059 0.060 0.000 1.519 86 L HN 0.008 nan 8.230 nan 0.000 0.508 87 L N 0.947 122.121 121.223 -0.081 0.000 2.436 87 L HA 0.442 4.782 4.340 0.001 0.000 0.268 87 L C -0.524 176.212 176.870 -0.224 0.000 0.974 87 L CA -0.545 54.212 54.840 -0.138 0.000 0.826 87 L CB 2.345 44.292 42.059 -0.186 0.000 1.291 87 L HN 0.555 nan 8.230 nan 0.000 0.406 88 R N 4.396 124.745 120.500 -0.252 0.000 2.287 88 R HA 0.509 4.850 4.340 0.001 0.000 0.327 88 R C -1.333 174.782 176.300 -0.308 0.000 1.109 88 R CA -0.472 55.403 56.100 -0.375 0.000 1.013 88 R CB 0.272 30.389 30.300 -0.305 0.000 1.126 88 R HN 0.579 nan 8.270 nan 0.000 0.503 89 L N 4.454 125.479 121.223 -0.330 0.000 2.292 89 L HA 0.365 4.706 4.340 0.001 0.000 0.284 89 L C 0.220 176.975 176.870 -0.193 0.000 1.065 89 L CA -0.516 54.156 54.840 -0.279 0.000 0.806 89 L CB 1.388 43.251 42.059 -0.327 0.000 1.175 89 L HN 0.475 nan 8.230 nan 0.000 0.431 90 K N 3.382 123.703 120.400 -0.132 0.000 2.264 90 K HA 0.375 4.696 4.320 0.001 0.000 0.277 90 K C -0.434 176.149 176.600 -0.029 0.000 1.067 90 K CA -0.455 55.790 56.287 -0.070 0.000 0.900 90 K CB 1.666 34.129 32.500 -0.062 0.000 1.124 90 K HN 0.477 nan 8.250 nan 0.000 0.469 91 V N -0.242 119.685 119.914 0.022 0.000 2.863 91 V HA 0.172 4.293 4.120 0.001 0.000 0.307 91 V C 1.051 177.189 176.094 0.073 0.000 1.061 91 V CA -0.443 61.879 62.300 0.037 0.000 1.024 91 V CB 1.445 33.286 31.823 0.030 0.000 1.049 91 V HN 0.860 nan 8.190 nan 0.000 0.471 92 D N 0.288 120.722 120.400 0.056 0.000 2.352 92 D HA -0.011 4.630 4.640 0.001 0.000 0.232 92 D C 0.219 176.577 176.300 0.097 0.000 1.055 92 D CA 0.253 54.289 54.000 0.060 0.000 0.891 92 D CB 0.254 41.078 40.800 0.040 0.000 0.897 92 D HN 0.626 nan 8.370 nan 0.000 0.529 93 T N 0.008 114.665 114.554 0.171 0.000 2.921 93 T HA 0.239 4.590 4.350 0.001 0.000 0.297 93 T C -0.762 174.129 174.700 0.318 0.000 1.013 93 T CA -0.557 61.685 62.100 0.237 0.000 0.990 93 T CB 2.054 71.090 68.868 0.279 0.000 1.023 93 T HN -0.160 nan 8.240 nan 0.000 0.447 94 S N 2.967 118.742 115.700 0.126 0.000 2.523 94 S HA 0.244 4.715 4.470 0.001 0.000 0.275 94 S C 0.484 174.946 174.600 -0.230 0.000 1.281 94 S CA -0.597 57.577 58.200 -0.042 0.000 1.050 94 S CB 0.187 63.356 63.200 -0.050 0.000 0.937 94 S HN 0.623 nan 8.310 nan 0.000 0.492 95 N N 4.424 122.685 118.700 -0.732 0.000 2.416 95 N HA 0.126 4.867 4.740 0.001 0.000 0.271 95 N C -1.863 173.363 175.510 -0.473 0.000 1.245 95 N CA -1.756 50.624 53.050 -1.117 0.000 0.940 95 N CB 0.860 38.264 38.487 -1.806 0.000 1.175 95 N HN 0.234 nan 8.380 nan 0.000 0.483 96 P HA -0.138 nan 4.420 nan 0.000 0.222 96 P C -0.120 177.112 177.300 -0.113 0.000 1.142 96 P CA 1.465 64.492 63.100 -0.120 0.000 0.788 96 P CB 0.211 31.886 31.700 -0.043 0.000 0.767 97 K N -1.567 118.738 120.400 -0.158 0.000 2.514 97 K HA 0.191 4.512 4.320 0.001 0.000 0.207 97 K C -0.042 176.484 176.600 -0.123 0.000 1.035 97 K CA 0.018 56.245 56.287 -0.101 0.000 1.113 97 K CB 0.087 32.553 32.500 -0.058 0.000 0.846 97 K HN 0.027 nan 8.250 nan 0.000 0.491 98 T N 4.636 119.085 114.554 -0.174 0.000 2.834 98 T HA 0.152 4.503 4.350 0.001 0.000 0.298 98 T C -1.874 172.815 174.700 -0.018 0.000 0.966 98 T CA -0.790 61.223 62.100 -0.145 0.000 1.141 98 T CB 0.795 69.551 68.868 -0.186 0.000 0.905 98 T HN 0.188 nan 8.240 nan 0.000 0.535 99 P HA 0.393 nan 4.420 nan 0.000 0.286 99 P C -0.713 176.697 177.300 0.183 0.000 1.292 99 P CA -1.044 62.109 63.100 0.088 0.000 0.842 99 P CB 1.067 32.807 31.700 0.068 0.000 1.207 100 K N 0.923 121.391 120.400 0.114 0.000 2.402 100 K HA 0.046 4.366 4.320 0.001 0.000 0.279 100 K C -0.197 176.508 176.600 0.174 0.000 1.082 100 K CA 0.704 57.050 56.287 0.098 0.000 1.080 100 K CB -0.613 31.910 32.500 0.038 0.000 0.899 100 K HN 0.485 nan 8.250 nan 0.000 0.469 101 Y N 1.096 121.445 120.300 0.082 0.000 2.634 101 Y HA 0.626 5.177 4.550 0.001 0.000 0.340 101 Y C -1.264 174.751 175.900 0.191 0.000 1.058 101 Y CA -1.388 56.821 58.100 0.183 0.000 1.081 101 Y CB 1.500 40.184 38.460 0.373 0.000 1.295 101 Y HN 0.452 nan 8.280 nan 0.000 0.487 102 K N 1.153 121.815 120.400 0.436 0.000 2.636 102 K HA 0.365 4.686 4.320 0.001 0.000 0.268 102 K C -2.236 174.750 176.600 0.643 0.000 0.958 102 K CA -0.681 55.770 56.287 0.273 0.000 0.875 102 K CB 0.806 33.327 32.500 0.034 0.000 1.382 102 K HN 0.709 nan 8.250 nan 0.000 0.405 103 F N 1.402 121.448 119.950 0.160 0.000 2.371 103 F HA 0.640 5.168 4.527 0.002 0.000 0.329 103 F C 0.256 176.113 175.800 0.094 0.000 1.107 103 F CA -0.986 57.102 58.000 0.147 0.000 1.137 103 F CB 1.835 40.881 39.000 0.077 0.000 1.214 103 F HN 0.138 nan 8.300 nan 0.000 0.536 104 V N 1.876 121.937 119.914 0.246 0.000 3.232 104 V HA 0.414 4.534 4.120 0.001 0.000 0.303 104 V C -0.863 175.324 176.094 0.155 0.000 1.311 104 V CA -1.053 61.347 62.300 0.168 0.000 1.061 104 V CB 2.676 34.584 31.823 0.141 0.000 1.085 104 V HN 0.708 nan 8.190 nan 0.000 0.447 105 R N 2.122 122.718 120.500 0.159 0.000 2.629 105 R HA 0.364 4.705 4.340 0.001 0.000 0.277 105 R C -0.582 175.895 176.300 0.296 0.000 1.637 105 R CA -0.612 55.619 56.100 0.218 0.000 1.663 105 R CB 0.253 30.616 30.300 0.105 0.000 1.228 105 R HN 0.630 nan 8.270 nan 0.000 0.632 106 I N 2.356 123.096 120.570 0.282 0.000 3.355 106 I HA -0.284 3.887 4.170 0.001 0.000 0.359 106 I C 0.563 176.842 176.117 0.270 0.000 1.137 106 I CA 1.495 62.930 61.300 0.225 0.000 1.554 106 I CB 0.053 38.130 38.000 0.128 0.000 1.240 106 I HN 0.503 nan 8.210 nan 0.000 0.483 107 Q N 7.225 127.141 119.800 0.193 0.000 2.226 107 Q HA 0.449 4.790 4.340 0.001 0.000 0.256 107 Q C -2.115 173.965 176.000 0.134 0.000 0.962 107 Q CA -1.824 54.090 55.803 0.184 0.000 0.887 107 Q CB 1.126 29.947 28.738 0.139 0.000 1.282 107 Q HN 0.325 nan 8.270 nan 0.000 0.449 108 P HA 0.035 nan 4.420 nan 0.000 0.267 108 P C 0.549 177.859 177.300 0.018 0.000 1.200 108 P CA 0.771 63.886 63.100 0.024 0.000 0.772 108 P CB 0.375 32.033 31.700 -0.071 0.000 0.855 109 G N 0.985 109.780 108.800 -0.008 0.000 2.176 109 G HA2 -0.216 3.745 3.960 0.001 0.000 0.232 109 G HA3 -0.216 3.745 3.960 0.001 0.000 0.232 109 G C -0.210 174.689 174.900 -0.002 0.000 0.986 109 G CA -0.354 44.739 45.100 -0.013 0.000 0.643 109 G HN 0.606 nan 8.290 nan 0.000 0.522 110 Q N 2.061 121.874 119.800 0.022 0.000 2.372 110 Q HA 0.501 4.842 4.340 0.001 0.000 0.259 110 Q C 0.573 176.580 176.000 0.013 0.000 0.993 110 Q CA 0.047 55.874 55.803 0.039 0.000 0.854 110 Q CB 1.265 30.056 28.738 0.089 0.000 1.231 110 Q HN 0.512 nan 8.270 nan 0.000 0.462 111 T N 0.190 114.710 114.554 -0.056 0.000 2.939 111 T HA 0.223 4.573 4.350 0.001 0.000 0.319 111 T C -0.120 174.542 174.700 -0.064 0.000 1.082 111 T CA -0.140 61.859 62.100 -0.169 0.000 1.133 111 T CB -0.023 68.740 68.868 -0.174 0.000 1.019 111 T HN 0.424 nan 8.240 nan 0.000 0.548 112 F N -0.809 119.059 119.950 -0.137 0.000 2.629 112 F HA 0.818 5.345 4.527 0.002 0.000 0.316 112 F C -0.344 175.304 175.800 -0.253 0.000 1.081 112 F CA -1.487 56.423 58.000 -0.150 0.000 0.954 112 F CB 1.103 40.037 39.000 -0.111 0.000 1.337 112 F HN 0.564 nan 8.300 nan 0.000 0.474 113 S N 0.480 116.114 115.700 -0.110 0.000 2.672 113 S HA 0.790 5.260 4.470 0.001 0.000 0.276 113 S C -0.850 173.682 174.600 -0.114 0.000 1.207 113 S CA -0.633 57.371 58.200 -0.327 0.000 1.002 113 S CB 1.795 64.628 63.200 -0.611 0.000 0.998 113 S HN 0.539 nan 8.310 nan 0.000 0.542 114 V N 2.276 122.048 119.914 -0.236 0.000 2.709 114 V HA 0.457 4.578 4.120 0.001 0.000 0.308 114 V C -1.153 174.880 176.094 -0.101 0.000 1.062 114 V CA -0.725 61.514 62.300 -0.101 0.000 0.901 114 V CB 1.810 33.406 31.823 -0.378 0.000 1.003 114 V HN 0.649 nan 8.190 nan 0.000 0.425 115 L N 4.813 126.145 121.223 0.181 0.000 2.301 115 L HA 0.791 5.132 4.340 0.001 0.000 0.278 115 L C 0.441 177.400 176.870 0.148 0.000 1.022 115 L CA -0.273 54.661 54.840 0.156 0.000 0.854 115 L CB 0.779 42.954 42.059 0.194 0.000 1.226 115 L HN 0.767 nan 8.230 nan 0.000 0.429 116 A N 4.732 127.640 122.820 0.146 0.000 2.409 116 A HA 0.525 4.846 4.320 0.001 0.000 0.267 116 A C -0.258 177.391 177.584 0.109 0.000 1.127 116 A CA -0.212 51.959 52.037 0.223 0.000 0.795 116 A CB -0.220 18.994 19.000 0.357 0.000 1.061 116 A HN 0.788 nan 8.150 nan 0.000 0.502 117 C N 1.788 121.037 119.300 -0.084 0.000 2.507 117 C HA 0.720 5.180 4.460 0.001 0.000 0.319 117 C C -0.943 173.768 174.990 -0.464 0.000 1.208 117 C CA -0.550 58.401 59.018 -0.111 0.000 1.619 117 C CB 0.491 28.207 27.740 -0.039 0.000 2.230 117 C HN 0.780 nan 8.230 nan 0.000 0.492 118 Y N 1.146 121.512 120.300 0.109 0.000 2.373 118 Y HA 0.343 4.894 4.550 0.002 0.000 0.336 118 Y C 0.707 176.645 175.900 0.064 0.000 0.979 118 Y CA -0.520 57.635 58.100 0.093 0.000 1.080 118 Y CB 0.768 39.285 38.460 0.096 0.000 1.190 118 Y HN 0.891 nan 8.280 nan 0.000 0.446 119 N N 2.255 121.047 118.700 0.153 0.000 2.740 119 N HA -0.243 4.498 4.740 0.001 0.000 0.248 119 N C 0.895 176.444 175.510 0.065 0.000 1.062 119 N CA 0.516 53.626 53.050 0.099 0.000 0.704 119 N CB -0.846 37.707 38.487 0.110 0.000 0.968 119 N HN 1.212 nan 8.380 nan 0.000 0.547 120 G N -1.235 107.590 108.800 0.041 0.000 2.176 120 G HA2 -0.310 3.651 3.960 0.001 0.000 0.253 120 G HA3 -0.310 3.651 3.960 0.001 0.000 0.253 120 G C -0.068 174.856 174.900 0.041 0.000 0.979 120 G CA 0.450 45.563 45.100 0.022 0.000 0.641 120 G HN 0.658 nan 8.290 nan 0.000 0.530 121 S N 1.471 117.212 115.700 0.069 0.000 2.513 121 S HA 0.744 5.215 4.470 0.001 0.000 0.299 121 S C -2.623 172.039 174.600 0.104 0.000 1.087 121 S CA -1.206 57.043 58.200 0.082 0.000 1.012 121 S CB 2.303 65.555 63.200 0.087 0.000 1.044 121 S HN 0.177 nan 8.310 nan 0.000 0.485 122 P HA 0.175 nan 4.420 nan 0.000 0.268 122 P C -0.243 177.146 177.300 0.149 0.000 1.204 122 P CA 0.061 63.228 63.100 0.111 0.000 0.768 122 P CB 1.283 33.036 31.700 0.089 0.000 0.842 123 S N 1.190 117.010 115.700 0.201 0.000 2.545 123 S HA 0.383 4.854 4.470 0.001 0.000 0.232 123 S C 0.679 175.388 174.600 0.182 0.000 1.070 123 S CA 0.613 58.948 58.200 0.225 0.000 0.923 123 S CB 0.113 63.539 63.200 0.377 0.000 0.806 123 S HN 0.813 nan 8.310 nan 0.000 0.506 124 G N 0.303 109.219 108.800 0.193 0.000 2.616 124 G HA2 0.474 4.435 3.960 0.001 0.000 0.294 124 G HA3 0.474 4.435 3.960 0.001 0.000 0.294 124 G C -2.040 172.958 174.900 0.162 0.000 1.489 124 G CA -0.307 44.898 45.100 0.175 0.000 0.836 124 G HN 0.299 nan 8.290 nan 0.000 0.527 125 V N 1.666 121.654 119.914 0.123 0.000 2.604 125 V HA 0.979 5.100 4.120 0.001 0.000 0.305 125 V C -1.094 175.031 176.094 0.051 0.000 1.043 125 V CA -0.740 61.581 62.300 0.034 0.000 0.888 125 V CB 1.246 33.118 31.823 0.081 0.000 0.995 125 V HN 1.655 nan 8.190 nan 0.000 0.429 126 Y N 2.721 122.983 120.300 -0.062 0.000 2.677 126 Y HA 0.718 5.268 4.550 0.001 0.000 0.334 126 Y C -1.126 174.656 175.900 -0.196 0.000 1.196 126 Y CA -1.039 56.978 58.100 -0.139 0.000 1.059 126 Y CB 1.173 39.540 38.460 -0.156 0.000 1.315 126 Y HN 0.815 nan 8.280 nan 0.000 0.455 127 Q N 1.465 121.247 119.800 -0.029 0.000 2.356 127 Q HA 0.834 5.175 4.340 0.001 0.000 0.270 127 Q C -1.744 174.105 176.000 -0.252 0.000 1.058 127 Q CA -0.534 55.126 55.803 -0.237 0.000 0.802 127 Q CB 2.217 30.767 28.738 -0.313 0.000 1.303 127 Q HN 0.856 nan 8.270 nan 0.000 0.444 128 C N 1.890 120.895 119.300 -0.491 0.000 2.470 128 C HA 0.975 5.436 4.460 0.001 0.000 0.341 128 C C 0.030 174.616 174.990 -0.673 0.000 1.190 128 C CA -0.428 58.254 59.018 -0.562 0.000 1.904 128 C CB 1.288 28.609 27.740 -0.698 0.000 2.354 128 C HN 0.964 nan 8.230 nan 0.000 0.509 129 A N 2.002 124.550 122.820 -0.453 0.000 2.312 129 A HA 0.741 5.062 4.320 0.001 0.000 0.328 129 A C -0.404 176.994 177.584 -0.310 0.000 1.158 129 A CA -0.423 51.406 52.037 -0.347 0.000 0.821 129 A CB 0.591 19.464 19.000 -0.213 0.000 1.170 129 A HN 0.920 nan 8.150 nan 0.000 0.490 130 M N 4.032 123.514 119.600 -0.196 0.000 2.497 130 M HA 0.244 4.725 4.480 0.001 0.000 0.336 130 M C 0.301 176.561 176.300 -0.066 0.000 1.378 130 M CA -0.147 55.104 55.300 -0.081 0.000 1.375 130 M CB -0.337 32.289 32.600 0.045 0.000 1.337 130 M HN 0.617 nan 8.290 nan 0.000 0.461 131 R N 5.210 125.668 120.500 -0.070 0.000 2.697 131 R HA 0.052 4.393 4.340 0.001 0.000 0.265 131 R C -1.713 174.524 176.300 -0.106 0.000 1.009 131 R CA -0.791 55.270 56.100 -0.066 0.000 1.099 131 R CB -0.428 29.851 30.300 -0.036 0.000 0.965 131 R HN 0.489 nan 8.270 nan 0.000 0.428 132 P HA -0.149 nan 4.420 nan 0.000 0.225 132 P C 0.544 177.646 177.300 -0.330 0.000 1.148 132 P CA 1.209 64.181 63.100 -0.212 0.000 0.779 132 P CB 0.058 31.698 31.700 -0.102 0.000 0.780 133 N N -0.450 118.171 118.700 -0.131 0.000 2.459 133 N HA -0.196 4.545 4.740 0.001 0.000 0.181 133 N C 0.646 176.263 175.510 0.179 0.000 1.046 133 N CA 0.915 53.977 53.050 0.020 0.000 0.904 133 N CB -1.138 37.417 38.487 0.113 0.000 0.964 133 N HN 0.247 nan 8.380 nan 0.000 0.444 134 H N -2.360 116.841 119.070 0.218 0.000 3.433 134 H HA -0.121 4.435 4.556 0.001 0.000 0.186 134 H C -0.477 175.036 175.328 0.309 0.000 1.011 134 H CA 1.013 57.239 56.048 0.295 0.000 1.190 134 H CB -2.516 27.488 29.762 0.404 0.000 1.057 134 H HN 0.599 nan 8.280 nan 0.000 0.349 135 T N -0.143 114.587 114.554 0.295 0.000 2.934 135 T HA 0.680 5.031 4.350 0.001 0.000 0.283 135 T C 0.901 175.669 174.700 0.114 0.000 1.005 135 T CA -0.592 61.628 62.100 0.199 0.000 1.041 135 T CB 2.386 71.355 68.868 0.168 0.000 1.042 135 T HN 0.383 nan 8.240 nan 0.000 0.505 136 I N -1.345 119.286 120.570 0.101 0.000 2.750 136 I HA 0.607 4.778 4.170 0.001 0.000 0.308 136 I C -0.487 175.625 176.117 -0.009 0.000 1.016 136 I CA -1.427 59.855 61.300 -0.029 0.000 1.098 136 I CB 1.979 39.890 38.000 -0.148 0.000 1.279 136 I HN 0.543 nan 8.210 nan 0.000 0.454 137 K N 3.674 124.005 120.400 -0.115 0.000 2.459 137 K HA 0.406 4.727 4.320 0.001 0.000 0.218 137 K C 0.099 176.518 176.600 -0.302 0.000 1.067 137 K CA -0.353 55.866 56.287 -0.113 0.000 1.045 137 K CB 1.284 33.728 32.500 -0.092 0.000 1.623 137 K HN 0.918 nan 8.250 nan 0.000 0.509 138 G N 0.245 108.677 108.800 -0.614 0.000 2.574 138 G HA2 0.152 4.113 3.960 0.001 0.000 0.248 138 G HA3 0.152 4.113 3.960 0.001 0.000 0.248 138 G C -0.606 173.770 174.900 -0.873 0.000 1.422 138 G CA -0.409 44.195 45.100 -0.827 0.000 1.051 138 G HN 0.264 nan 8.290 nan 0.000 0.560 139 S N -0.450 114.662 115.700 -0.980 0.000 2.293 139 S HA 0.532 5.003 4.470 0.001 0.000 0.154 139 S C -1.283 173.145 174.600 -0.285 0.000 1.602 139 S CA -0.700 57.194 58.200 -0.510 0.000 1.260 139 S CB -0.588 62.241 63.200 -0.620 0.000 1.270 139 S HN 0.304 nan 8.310 nan 0.000 0.416 140 F N 2.574 122.689 119.950 0.274 0.000 2.450 140 F HA 0.608 5.136 4.527 0.002 0.000 0.332 140 F C 0.220 176.269 175.800 0.416 0.000 1.093 140 F CA -0.937 57.288 58.000 0.374 0.000 1.003 140 F CB 1.395 40.641 39.000 0.410 0.000 1.151 140 F HN 0.168 nan 8.300 nan 0.000 0.474 141 L N 2.000 123.638 121.223 0.691 0.000 2.319 141 L HA 0.423 4.763 4.340 0.001 0.000 0.267 141 L C -0.765 176.394 176.870 0.481 0.000 1.011 141 L CA -1.292 53.855 54.840 0.512 0.000 0.818 141 L CB 1.874 44.174 42.059 0.402 0.000 1.316 141 L HN 0.577 nan 8.230 nan 0.000 0.432 142 N N 1.498 120.377 118.700 0.299 0.000 2.374 142 N HA 0.285 5.026 4.740 0.001 0.000 0.269 142 N C 0.675 176.353 175.510 0.281 0.000 1.310 142 N CA 0.990 54.176 53.050 0.226 0.000 0.877 142 N CB 0.267 38.837 38.487 0.138 0.000 1.096 142 N HN 0.860 nan 8.380 nan 0.000 0.484 143 G N 0.308 109.249 108.800 0.235 0.000 2.148 143 G HA2 -0.285 3.676 3.960 0.001 0.000 0.203 143 G HA3 -0.285 3.676 3.960 0.001 0.000 0.203 143 G C 0.740 175.732 174.900 0.153 0.000 0.993 143 G CA 0.276 45.511 45.100 0.225 0.000 0.661 143 G HN 0.746 nan 8.290 nan 0.000 0.518 144 S N -1.311 114.442 115.700 0.087 0.000 2.502 144 S HA 0.279 4.750 4.470 0.001 0.000 0.215 144 S C 1.305 175.836 174.600 -0.115 0.000 1.009 144 S CA 0.636 58.717 58.200 -0.199 0.000 0.908 144 S CB -0.015 63.196 63.200 0.017 0.000 0.801 144 S HN 0.848 nan 8.310 nan 0.000 0.505 145 C N 2.547 121.790 119.300 -0.095 0.000 2.611 145 C HA 0.571 5.031 4.460 0.001 0.000 0.416 145 C C 1.899 176.753 174.990 -0.227 0.000 1.366 145 C CA 0.671 59.549 59.018 -0.234 0.000 1.761 145 C CB -0.667 26.938 27.740 -0.225 0.000 2.619 145 C HN 0.993 nan 8.230 nan 0.000 0.606 146 G N 2.658 111.291 108.800 -0.279 0.000 2.176 146 G HA2 -0.200 3.761 3.960 0.001 0.000 0.232 146 G HA3 -0.200 3.761 3.960 0.001 0.000 0.232 146 G C 0.202 175.023 174.900 -0.133 0.000 0.986 146 G CA 0.171 45.136 45.100 -0.226 0.000 0.643 146 G HN 0.765 nan 8.290 nan 0.000 0.522 147 S N 0.353 115.995 115.700 -0.097 0.000 2.549 147 S HA 0.493 4.963 4.470 0.001 0.000 0.283 147 S C 0.828 175.474 174.600 0.075 0.000 1.320 147 S CA 0.210 58.420 58.200 0.017 0.000 1.058 147 S CB 1.465 64.736 63.200 0.119 0.000 0.882 147 S HN 1.559 nan 8.310 nan 0.000 0.498 148 V N 1.484 121.481 119.914 0.138 0.000 3.096 148 V HA 1.012 5.133 4.120 0.001 0.000 0.319 148 V C 0.381 176.704 176.094 0.383 0.000 1.082 148 V CA -0.768 61.649 62.300 0.196 0.000 1.022 148 V CB 1.406 33.330 31.823 0.168 0.000 1.103 148 V HN 0.808 nan 8.190 nan 0.000 0.455 149 G N 2.142 111.168 108.800 0.377 0.000 2.557 149 G HA2 0.721 4.682 3.960 0.001 0.000 0.310 149 G HA3 0.721 4.682 3.960 0.001 0.000 0.310 149 G C -1.107 173.955 174.900 0.269 0.000 1.328 149 G CA -0.602 44.693 45.100 0.325 0.000 0.945 149 G HN 1.173 nan 8.290 nan 0.000 0.494 150 F N 0.810 120.800 119.950 0.068 0.000 2.679 150 F HA 0.750 5.278 4.527 0.001 0.000 0.341 150 F C -0.466 175.370 175.800 0.061 0.000 1.095 150 F CA -1.554 56.400 58.000 -0.077 0.000 1.004 150 F CB 1.785 40.607 39.000 -0.297 0.000 1.388 150 F HN 0.284 nan 8.300 nan 0.000 0.505 151 N N 0.068 118.737 118.700 -0.051 0.000 2.525 151 N HA 0.574 5.315 4.740 0.001 0.000 0.270 151 N C -1.894 173.369 175.510 -0.411 0.000 1.321 151 N CA -0.500 52.460 53.050 -0.150 0.000 0.797 151 N CB 2.975 41.463 38.487 0.003 0.000 1.529 151 N HN 0.634 nan 8.380 nan 0.000 0.491 152 I N 1.404 121.350 120.570 -1.039 0.000 2.497 152 I HA 0.191 4.361 4.170 0.001 0.000 0.284 152 I C -1.192 174.562 176.117 -0.605 0.000 1.060 152 I CA -0.647 60.197 61.300 -0.761 0.000 1.071 152 I CB 1.822 39.380 38.000 -0.737 0.000 1.216 152 I HN 0.220 nan 8.210 nan 0.000 0.442 153 D N 7.781 128.011 120.400 -0.284 0.000 2.493 153 D HA 0.336 4.976 4.640 0.001 0.000 0.235 153 D C 0.107 176.452 176.300 0.076 0.000 1.117 153 D CA -0.154 53.734 54.000 -0.186 0.000 0.930 153 D CB 0.527 41.368 40.800 0.068 0.000 1.010 153 D HN 0.536 nan 8.370 nan 0.000 0.514 154 Y N 0.956 121.197 120.300 -0.098 0.000 2.780 154 Y HA -0.454 4.097 4.550 0.002 0.000 0.473 154 Y C 1.327 177.194 175.900 -0.055 0.000 1.162 154 Y CA 1.832 59.898 58.100 -0.057 0.000 2.738 154 Y CB -1.184 37.253 38.460 -0.039 0.000 1.121 154 Y HN 0.445 nan 8.280 nan 0.000 0.600 155 D N -1.808 118.686 120.400 0.157 0.000 2.480 155 D HA 0.313 4.954 4.640 0.001 0.000 0.243 155 D C -0.044 176.277 176.300 0.036 0.000 1.120 155 D CA 0.647 54.691 54.000 0.073 0.000 0.835 155 D CB 0.495 41.332 40.800 0.061 0.000 1.204 155 D HN 0.442 nan 8.370 nan 0.000 0.513 156 C N 2.042 121.362 119.300 0.035 0.000 2.293 156 C HA 0.662 5.123 4.460 0.001 0.000 0.323 156 C C -0.019 174.952 174.990 -0.032 0.000 1.240 156 C CA -0.590 58.438 59.018 0.018 0.000 1.497 156 C CB -0.183 27.575 27.740 0.029 0.000 2.171 156 C HN 0.105 nan 8.230 nan 0.000 0.465 157 V N 5.888 125.771 119.914 -0.050 0.000 2.572 157 V HA 0.331 4.452 4.120 0.001 0.000 0.291 157 V C 0.701 176.665 176.094 -0.216 0.000 1.039 157 V CA 0.669 62.859 62.300 -0.184 0.000 1.055 157 V CB 1.617 33.254 31.823 -0.310 0.000 0.969 157 V HN 0.946 nan 8.190 nan 0.000 0.482 158 S N 5.869 121.415 115.700 -0.256 0.000 2.653 158 S HA 0.561 5.032 4.470 0.001 0.000 0.272 158 S C -0.713 173.812 174.600 -0.124 0.000 1.221 158 S CA -0.648 57.492 58.200 -0.102 0.000 1.149 158 S CB -0.112 63.077 63.200 -0.019 0.000 1.029 158 S HN 0.371 nan 8.310 nan 0.000 0.481 159 F N 2.663 122.671 119.950 0.098 0.000 2.429 159 F HA 0.322 4.849 4.527 0.001 0.000 0.348 159 F C 1.618 177.365 175.800 -0.088 0.000 1.109 159 F CA -0.570 57.412 58.000 -0.029 0.000 1.232 159 F CB 0.740 39.595 39.000 -0.241 0.000 1.157 159 F HN 0.711 nan 8.300 nan 0.000 0.564 160 C N 0.587 119.918 119.300 0.052 0.000 3.935 160 C HA 0.409 4.870 4.460 0.001 0.000 0.301 160 C C -0.828 174.184 174.990 0.037 0.000 1.874 160 C CA -0.848 58.179 59.018 0.016 0.000 1.723 160 C CB -1.400 26.316 27.740 -0.040 0.000 3.192 160 C HN 0.768 nan 8.230 nan 0.000 0.577 161 Y N 1.384 121.568 120.300 -0.194 0.000 2.348 161 Y HA 0.643 5.193 4.550 0.001 0.000 0.321 161 Y C -0.938 174.918 175.900 -0.074 0.000 1.163 161 Y CA -0.796 57.208 58.100 -0.161 0.000 1.070 161 Y CB 1.251 39.419 38.460 -0.486 0.000 1.250 161 Y HN 0.330 nan 8.280 nan 0.000 0.425 162 M N 5.022 124.333 119.600 -0.482 0.000 2.537 162 M HA 0.433 4.914 4.480 0.001 0.000 0.324 162 M C -1.711 174.146 176.300 -0.737 0.000 1.187 162 M CA -0.652 54.390 55.300 -0.430 0.000 0.993 162 M CB 0.983 33.416 32.600 -0.278 0.000 1.666 162 M HN 0.828 nan 8.290 nan 0.000 0.461 163 H N 2.593 121.307 119.070 -0.595 0.000 2.551 163 H HA 0.408 4.965 4.556 0.001 0.000 0.321 163 H C -0.550 174.584 175.328 -0.323 0.000 1.028 163 H CA -0.071 55.657 56.048 -0.533 0.000 1.215 163 H CB 0.632 30.013 29.762 -0.634 0.000 1.414 163 H HN 0.771 nan 8.280 nan 0.000 0.480 164 H N 3.908 122.607 119.070 -0.618 0.000 2.320 164 H HA 0.149 4.706 4.556 0.001 0.000 0.318 164 H C 0.434 175.544 175.328 -0.363 0.000 1.098 164 H CA 0.734 56.571 56.048 -0.352 0.000 1.569 164 H CB 0.589 30.288 29.762 -0.106 0.000 1.506 164 H HN 0.542 nan 8.280 nan 0.000 0.632 165 M N -0.248 119.356 119.600 0.007 0.000 2.792 165 M HA 0.453 4.934 4.480 0.001 0.000 0.290 165 M C -0.683 175.695 176.300 0.131 0.000 1.155 165 M CA -0.661 54.669 55.300 0.050 0.000 0.781 165 M CB 2.555 35.230 32.600 0.127 0.000 1.741 165 M HN -0.087 nan 8.290 nan 0.000 0.473 166 E N 1.483 121.720 120.200 0.061 0.000 2.642 166 E HA 0.376 4.727 4.350 0.001 0.000 0.284 166 E C -1.425 175.155 176.600 -0.032 0.000 1.039 166 E CA -0.320 56.070 56.400 -0.017 0.000 0.777 166 E CB 1.090 30.729 29.700 -0.102 0.000 1.473 166 E HN 0.770 nan 8.360 nan 0.000 0.388 167 L N 4.101 125.312 121.223 -0.019 0.000 2.557 167 L HA -0.091 4.250 4.340 0.001 0.000 0.308 167 L C -0.995 175.884 176.870 0.015 0.000 1.283 167 L CA -0.403 54.450 54.840 0.021 0.000 0.847 167 L CB -0.066 42.023 42.059 0.051 0.000 1.088 167 L HN 0.494 nan 8.230 nan 0.000 0.537 168 P HA -0.144 nan 4.420 nan 0.000 0.219 168 P C 1.413 178.730 177.300 0.028 0.000 1.150 168 P CA 1.651 64.769 63.100 0.030 0.000 0.814 168 P CB -0.113 31.611 31.700 0.040 0.000 0.787 169 T N -3.399 111.179 114.554 0.041 0.000 2.881 169 T HA 0.069 4.420 4.350 0.001 0.000 0.270 169 T C 1.560 176.279 174.700 0.032 0.000 1.068 169 T CA 1.722 63.847 62.100 0.041 0.000 1.131 169 T CB -1.001 67.902 68.868 0.059 0.000 0.871 169 T HN 0.282 nan 8.240 nan 0.000 0.479 170 G N 0.081 108.894 108.800 0.021 0.000 2.183 170 G HA2 -0.060 3.901 3.960 0.001 0.000 0.168 170 G HA3 -0.060 3.901 3.960 0.001 0.000 0.168 170 G C 0.148 175.080 174.900 0.052 0.000 1.008 170 G CA 0.151 45.261 45.100 0.018 0.000 0.677 170 G HN 1.400 nan 8.290 nan 0.000 0.498 171 V N -2.163 117.792 119.914 0.069 0.000 3.406 171 V HA 1.029 5.150 4.120 0.001 0.000 0.305 171 V C 0.242 176.441 176.094 0.176 0.000 1.136 171 V CA -0.923 61.508 62.300 0.219 0.000 1.011 171 V CB 1.433 33.351 31.823 0.159 0.000 1.221 171 V HN 0.332 nan 8.190 nan 0.000 0.454 172 H N -0.601 118.554 119.070 0.141 0.000 2.907 172 H HA 0.970 5.527 4.556 0.001 0.000 0.361 172 H C -0.339 175.112 175.328 0.205 0.000 1.194 172 H CA -0.021 56.180 56.048 0.255 0.000 1.152 172 H CB 1.738 31.751 29.762 0.419 0.000 1.867 172 H HN 1.186 nan 8.280 nan 0.000 0.561 173 A N 0.121 123.193 122.820 0.420 0.000 2.540 173 A HA 0.728 5.049 4.320 0.001 0.000 0.297 173 A C -0.493 177.350 177.584 0.431 0.000 1.056 173 A CA 0.057 52.282 52.037 0.313 0.000 0.700 173 A CB 1.419 20.269 19.000 -0.249 0.000 1.280 173 A HN 0.964 nan 8.150 nan 0.000 0.398 174 G N -0.366 108.672 108.800 0.397 0.000 2.911 174 G HA2 0.857 4.818 3.960 0.001 0.000 0.299 174 G HA3 0.857 4.818 3.960 0.001 0.000 0.299 174 G C -0.225 174.427 174.900 -0.413 0.000 1.283 174 G CA 0.296 45.279 45.100 -0.195 0.000 0.805 174 G HN 1.616 nan 8.290 nan 0.000 0.548 175 T N -1.905 112.267 114.554 -0.636 0.000 2.927 175 T HA 0.634 4.985 4.350 0.001 0.000 0.286 175 T C -0.178 174.393 174.700 -0.216 0.000 1.040 175 T CA -0.033 61.736 62.100 -0.551 0.000 1.010 175 T CB 1.749 70.156 68.868 -0.768 0.000 1.177 175 T HN 0.689 nan 8.240 nan 0.000 0.546 176 D N 0.097 120.311 120.400 -0.309 0.000 2.440 176 D HA 0.186 4.826 4.640 0.001 0.000 0.269 176 D C 0.924 177.106 176.300 -0.196 0.000 1.249 176 D CA -0.880 53.026 54.000 -0.157 0.000 1.055 176 D CB 0.145 40.801 40.800 -0.240 0.000 1.104 176 D HN 0.415 nan 8.370 nan 0.000 0.561 177 L N -0.450 120.625 121.223 -0.248 0.000 2.627 177 L HA 0.090 4.431 4.340 0.001 0.000 0.232 177 L C 0.571 177.408 176.870 -0.055 0.000 1.150 177 L CA 0.350 54.893 54.840 -0.495 0.000 0.917 177 L CB -0.586 40.575 42.059 -1.497 0.000 1.104 177 L HN 0.554 nan 8.230 nan 0.000 0.445 178 E N -1.106 119.135 120.200 0.069 0.000 2.995 178 E HA 0.222 4.573 4.350 0.001 0.000 0.203 178 E C 0.891 177.501 176.600 0.018 0.000 0.980 178 E CA 0.209 56.693 56.400 0.140 0.000 1.172 178 E CB 0.640 30.445 29.700 0.175 0.000 1.088 178 E HN 0.208 nan 8.360 nan 0.000 0.463 179 G N 2.221 110.983 108.800 -0.064 0.000 2.168 179 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 179 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 179 G C 0.178 174.982 174.900 -0.160 0.000 0.997 179 G CA 0.381 45.405 45.100 -0.127 0.000 0.708 179 G HN 0.206 nan 8.290 nan 0.000 0.520 180 K N 0.304 120.604 120.400 -0.167 0.000 2.263 180 K HA 0.406 4.726 4.320 0.001 0.000 0.282 180 K C 0.356 176.834 176.600 -0.205 0.000 1.089 180 K CA -0.831 55.375 56.287 -0.135 0.000 0.907 180 K CB -0.036 32.389 32.500 -0.124 0.000 1.148 180 K HN 0.072 nan 8.250 nan 0.000 0.470 181 F N 2.690 122.532 119.950 -0.180 0.000 2.646 181 F HA -0.166 4.361 4.527 0.001 0.000 0.363 181 F C 0.530 176.268 175.800 -0.103 0.000 1.143 181 F CA 0.835 58.766 58.000 -0.114 0.000 1.356 181 F CB 0.284 39.275 39.000 -0.014 0.000 1.055 181 F HN 0.431 nan 8.300 nan 0.000 0.606 182 Y N 2.440 122.914 120.300 0.290 0.000 2.383 182 Y HA 0.450 5.001 4.550 0.002 0.000 0.344 182 Y C 0.778 176.915 175.900 0.394 0.000 0.986 182 Y CA 0.500 58.771 58.100 0.285 0.000 1.175 182 Y CB 0.661 39.324 38.460 0.337 0.000 1.152 182 Y HN 0.873 nan 8.280 nan 0.000 0.511 183 G N 4.590 113.493 108.800 0.171 0.000 2.660 183 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 183 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 183 G C -2.948 171.927 174.900 -0.041 0.000 1.345 183 G CA -1.172 43.923 45.100 -0.007 0.000 0.877 183 G HN 0.485 nan 8.290 nan 0.000 0.549 184 P HA 0.637 nan 4.420 nan 0.000 0.213 184 P C -1.017 175.860 177.300 -0.704 0.000 1.861 184 P CA -0.123 62.719 63.100 -0.430 0.000 1.076 184 P CB -0.446 31.002 31.700 -0.422 0.000 1.867 185 F N 0.576 120.397 119.950 -0.215 0.000 2.599 185 F HA 0.584 5.112 4.527 0.002 0.000 0.311 185 F C 0.088 175.281 175.800 -1.013 0.000 1.076 185 F CA -1.052 56.668 58.000 -0.466 0.000 0.937 185 F CB 2.206 40.992 39.000 -0.356 0.000 1.282 185 F HN -0.104 nan 8.300 nan 0.000 0.460 186 V N -1.468 118.071 119.914 -0.625 0.000 3.049 186 V HA 0.463 4.584 4.120 0.001 0.000 0.309 186 V C -1.211 174.702 176.094 -0.302 0.000 1.148 186 V CA -1.280 60.598 62.300 -0.704 0.000 0.990 186 V CB 1.933 33.587 31.823 -0.281 0.000 1.039 186 V HN 0.690 nan 8.190 nan 0.000 0.430 187 D N 1.655 122.038 120.400 -0.029 0.000 2.482 187 D HA 0.261 4.901 4.640 0.001 0.000 0.244 187 D C 0.172 176.610 176.300 0.231 0.000 1.242 187 D CA 0.118 54.259 54.000 0.235 0.000 1.097 187 D CB 0.034 41.080 40.800 0.409 0.000 1.109 187 D HN 0.674 nan 8.370 nan 0.000 0.510 188 R N 1.243 121.820 120.500 0.129 0.000 2.714 188 R HA 0.052 4.393 4.340 0.001 0.000 0.214 188 R C -0.595 175.742 176.300 0.061 0.000 1.474 188 R CA -0.469 55.698 56.100 0.112 0.000 1.435 188 R CB -0.155 30.195 30.300 0.083 0.000 1.517 188 R HN 0.078 nan 8.270 nan 0.000 0.748 189 Q N 1.072 120.900 119.800 0.047 0.000 2.232 189 Q HA -0.215 4.126 4.340 0.001 0.000 0.305 189 Q C 0.110 176.126 176.000 0.027 0.000 1.067 189 Q CA 1.654 57.473 55.803 0.027 0.000 1.186 189 Q CB -0.325 28.419 28.738 0.009 0.000 1.411 189 Q HN 0.716 nan 8.270 nan 0.000 0.302 190 T N -4.214 110.361 114.554 0.035 0.000 2.478 190 T HA 0.565 4.916 4.350 0.001 0.000 0.192 190 T C 0.890 175.611 174.700 0.036 0.000 0.724 190 T CA -0.130 61.988 62.100 0.030 0.000 1.389 190 T CB -0.205 68.677 68.868 0.023 0.000 1.952 190 T HN 0.098 nan 8.240 nan 0.000 0.437 191 A N 0.901 123.739 122.820 0.030 0.000 2.235 191 A HA 0.210 4.530 4.320 0.001 0.000 0.208 191 A C 1.066 178.678 177.584 0.047 0.000 1.172 191 A CA -0.056 51.999 52.037 0.029 0.000 0.786 191 A CB -0.981 18.027 19.000 0.013 0.000 0.804 191 A HN 0.667 nan 8.150 nan 0.000 0.479 192 Q N 0.505 120.351 119.800 0.076 0.000 2.244 192 Q HA 0.443 4.784 4.340 0.001 0.000 0.278 192 Q C -0.143 175.970 176.000 0.188 0.000 1.093 192 Q CA 0.452 56.342 55.803 0.144 0.000 0.916 192 Q CB 0.261 29.150 28.738 0.253 0.000 1.159 192 Q HN 0.409 nan 8.270 nan 0.000 0.384 193 A N 1.961 124.885 122.820 0.174 0.000 2.515 193 A HA 0.764 5.085 4.320 0.001 0.000 0.296 193 A C -1.103 176.614 177.584 0.223 0.000 1.094 193 A CA -0.678 51.472 52.037 0.189 0.000 0.718 193 A CB 1.643 20.706 19.000 0.105 0.000 1.307 193 A HN 0.739 nan 8.150 nan 0.000 0.408 194 A N 0.672 123.640 122.820 0.247 0.000 2.354 194 A HA 0.576 4.896 4.320 0.001 0.000 0.281 194 A C 0.836 178.517 177.584 0.162 0.000 1.174 194 A CA 0.265 52.477 52.037 0.292 0.000 0.828 194 A CB -0.370 18.797 19.000 0.278 0.000 1.099 194 A HN 1.962 nan 8.150 nan 0.000 0.516 195 G N 2.558 111.437 108.800 0.132 0.000 2.414 195 G HA2 0.388 4.348 3.960 0.001 0.000 0.236 195 G HA3 0.388 4.348 3.960 0.001 0.000 0.236 195 G C 0.539 175.493 174.900 0.091 0.000 1.293 195 G CA 0.416 45.567 45.100 0.085 0.000 0.869 195 G HN 1.093 nan 8.290 nan 0.000 0.556 196 T N 0.068 114.659 114.554 0.061 0.000 2.934 196 T HA 0.186 4.537 4.350 0.001 0.000 0.306 196 T C -0.140 174.585 174.700 0.042 0.000 1.042 196 T CA -0.277 61.852 62.100 0.049 0.000 1.145 196 T CB 1.386 70.274 68.868 0.033 0.000 0.982 196 T HN 0.493 nan 8.240 nan 0.000 0.544 197 D N 2.483 122.903 120.400 0.033 0.000 2.392 197 D HA 0.324 4.965 4.640 0.001 0.000 0.228 197 D C 0.280 176.580 176.300 0.001 0.000 1.074 197 D CA -0.423 53.588 54.000 0.019 0.000 0.838 197 D CB 0.890 41.704 40.800 0.024 0.000 1.067 197 D HN 0.732 nan 8.370 nan 0.000 0.511 198 T N 0.917 115.467 114.554 -0.006 0.000 2.913 198 T HA 0.427 4.778 4.350 0.001 0.000 0.287 198 T C 0.536 175.221 174.700 -0.025 0.000 1.008 198 T CA -0.652 61.441 62.100 -0.012 0.000 1.067 198 T CB 1.074 69.939 68.868 -0.006 0.000 0.996 198 T HN 0.215 nan 8.240 nan 0.000 0.513 199 T N 2.624 117.161 114.554 -0.029 0.000 2.918 199 T HA 0.311 4.662 4.350 0.001 0.000 0.302 199 T C 0.427 175.105 174.700 -0.037 0.000 1.045 199 T CA -0.245 61.829 62.100 -0.042 0.000 1.114 199 T CB -0.139 68.700 68.868 -0.048 0.000 0.965 199 T HN 0.575 nan 8.240 nan 0.000 0.540 200 I N 2.802 123.344 120.570 -0.046 0.000 2.260 200 I HA 0.158 4.328 4.170 0.001 0.000 0.297 200 I C 1.803 177.907 176.117 -0.021 0.000 1.143 200 I CA -0.166 61.115 61.300 -0.032 0.000 1.271 200 I CB -0.079 37.899 38.000 -0.036 0.000 1.461 200 I HN 0.640 nan 8.210 nan 0.000 0.530 201 T N 4.659 119.207 114.554 -0.010 0.000 2.565 201 T HA -0.237 4.114 4.350 0.001 0.000 0.265 201 T C 1.882 176.590 174.700 0.015 0.000 1.082 201 T CA 2.021 64.121 62.100 0.001 0.000 1.173 201 T CB -0.060 68.812 68.868 0.007 0.000 0.864 201 T HN 0.530 nan 8.240 nan 0.000 0.425 202 L N 2.276 123.514 121.223 0.024 0.000 1.976 202 L HA -0.179 4.161 4.340 0.001 0.000 0.223 202 L C 2.154 179.056 176.870 0.054 0.000 1.081 202 L CA 2.165 57.030 54.840 0.043 0.000 0.784 202 L CB -1.733 40.351 42.059 0.042 0.000 0.896 202 L HN 0.421 nan 8.230 nan 0.000 0.438 203 N N -0.606 118.118 118.700 0.039 0.000 2.513 203 N HA -0.124 4.617 4.740 0.001 0.000 0.187 203 N C 1.688 177.242 175.510 0.074 0.000 1.056 203 N CA 1.333 54.414 53.050 0.051 0.000 0.907 203 N CB -0.154 38.337 38.487 0.007 0.000 0.954 203 N HN 0.379 nan 8.380 nan 0.000 0.445 204 V N 0.636 120.581 119.914 0.050 0.000 2.535 204 V HA -0.038 4.083 4.120 0.001 0.000 0.246 204 V C 2.379 178.540 176.094 0.112 0.000 1.045 204 V CA 0.709 63.058 62.300 0.082 0.000 1.058 204 V CB -0.447 31.385 31.823 0.015 0.000 0.689 204 V HN 0.123 nan 8.190 nan 0.000 0.461 205 L N 0.711 121.963 121.223 0.048 0.000 2.005 205 L HA -0.109 4.232 4.340 0.001 0.000 0.207 205 L C 2.881 179.774 176.870 0.038 0.000 1.072 205 L CA 1.678 56.510 54.840 -0.014 0.000 0.744 205 L CB -0.898 41.177 42.059 0.026 0.000 0.895 205 L HN 0.335 nan 8.230 nan 0.000 0.433 206 A N -0.433 122.476 122.820 0.148 0.000 1.903 206 A HA -0.312 4.008 4.320 0.001 0.000 0.219 206 A C 2.027 179.684 177.584 0.120 0.000 1.191 206 A CA 2.143 54.297 52.037 0.196 0.000 0.638 206 A CB -1.302 17.792 19.000 0.157 0.000 0.823 206 A HN 0.667 nan 8.150 nan 0.000 0.451 207 W N 0.492 121.730 121.300 -0.104 0.000 2.363 207 W HA -0.124 4.536 4.660 0.000 0.000 0.296 207 W C 1.789 178.139 176.519 -0.281 0.000 1.212 207 W CA 1.755 58.964 57.345 -0.227 0.000 1.260 207 W CB -0.359 28.989 29.460 -0.188 0.000 1.131 207 W HN 0.272 nan 8.180 nan 0.000 0.530 208 L N -0.901 120.129 121.223 -0.321 0.000 2.017 208 L HA -0.265 4.076 4.340 0.001 0.000 0.208 208 L C 2.399 179.043 176.870 -0.376 0.000 1.073 208 L CA 1.592 56.103 54.840 -0.548 0.000 0.745 208 L CB -1.231 40.584 42.059 -0.407 0.000 0.894 208 L HN 0.004 nan 8.230 nan 0.000 0.432 209 Y N -0.168 120.028 120.300 -0.173 0.000 2.097 209 Y HA -0.330 4.220 4.550 0.001 0.000 0.282 209 Y C 2.723 178.474 175.900 -0.248 0.000 1.152 209 Y CA 0.998 59.007 58.100 -0.151 0.000 1.136 209 Y CB -0.544 37.860 38.460 -0.094 0.000 0.975 209 Y HN 0.180 nan 8.280 nan 0.000 0.498 210 A N 0.333 123.026 122.820 -0.213 0.000 1.971 210 A HA -0.320 4.001 4.320 0.001 0.000 0.222 210 A C 2.363 179.650 177.584 -0.496 0.000 1.182 210 A CA 2.199 53.953 52.037 -0.471 0.000 0.649 210 A CB -1.274 17.095 19.000 -1.052 0.000 0.818 210 A HN 0.498 nan 8.150 nan 0.000 0.458 211 A N -0.682 121.790 122.820 -0.581 0.000 1.854 211 A HA 0.073 4.394 4.320 0.001 0.000 0.214 211 A C 2.233 179.691 177.584 -0.209 0.000 1.192 211 A CA 1.705 53.448 52.037 -0.489 0.000 0.611 211 A CB -1.082 17.494 19.000 -0.706 0.000 0.832 211 A HN 0.480 nan 8.150 nan 0.000 0.442 212 V N 0.768 120.610 119.914 -0.121 0.000 2.219 212 V HA -0.345 3.776 4.120 0.001 0.000 0.248 212 V C 2.362 178.406 176.094 -0.082 0.000 1.053 212 V CA 2.236 64.475 62.300 -0.101 0.000 1.009 212 V CB -1.047 30.735 31.823 -0.068 0.000 0.636 212 V HN 0.586 nan 8.190 nan 0.000 0.445 213 I N 0.658 121.194 120.570 -0.057 0.000 2.561 213 I HA -0.300 3.870 4.170 0.001 0.000 0.263 213 I C 1.889 177.981 176.117 -0.042 0.000 1.171 213 I CA 1.593 62.868 61.300 -0.042 0.000 1.430 213 I CB -0.458 37.524 38.000 -0.029 0.000 1.105 213 I HN 0.453 nan 8.210 nan 0.000 0.453 214 N N -0.287 118.374 118.700 -0.065 0.000 2.184 214 N HA 0.111 4.852 4.740 0.001 0.000 0.206 214 N C 1.255 176.746 175.510 -0.031 0.000 1.151 214 N CA 0.974 54.000 53.050 -0.040 0.000 0.878 214 N CB 1.560 40.020 38.487 -0.044 0.000 1.014 214 N HN 0.472 nan 8.380 nan 0.000 0.512 215 G N 0.556 109.330 108.800 -0.045 0.000 2.380 215 G HA2 -0.180 3.781 3.960 0.001 0.000 0.197 215 G HA3 -0.180 3.781 3.960 0.001 0.000 0.197 215 G C -0.434 174.451 174.900 -0.026 0.000 1.001 215 G CA -0.466 44.616 45.100 -0.030 0.000 0.668 215 G HN 0.194 nan 8.290 nan 0.000 0.483 216 D N 1.060 121.442 120.400 -0.030 0.000 2.455 216 D HA 0.428 5.069 4.640 0.001 0.000 0.234 216 D C 1.426 177.682 176.300 -0.074 0.000 1.224 216 D CA -0.015 53.992 54.000 0.012 0.000 0.999 216 D CB 0.582 41.385 40.800 0.004 0.000 1.072 216 D HN 0.443 nan 8.370 nan 0.000 0.514 217 R N 1.401 121.804 120.500 -0.160 0.000 2.365 217 R HA 0.066 4.407 4.340 0.001 0.000 0.223 217 R C 2.048 178.064 176.300 -0.473 0.000 0.899 217 R CA -0.287 55.563 56.100 -0.415 0.000 1.059 217 R CB 0.331 30.460 30.300 -0.285 0.000 1.086 217 R HN 0.548 nan 8.270 nan 0.000 0.522 218 W N 1.602 122.817 121.300 -0.141 0.000 2.318 218 W HA -0.273 4.387 4.660 0.001 0.000 0.313 218 W C 0.938 177.406 176.519 -0.085 0.000 1.221 218 W CA 0.958 58.258 57.345 -0.074 0.000 1.266 218 W CB -1.046 28.428 29.460 0.024 0.000 1.150 218 W HN 0.030 nan 8.180 nan 0.000 0.496 219 F N 0.773 120.167 119.950 -0.926 0.000 2.773 219 F HA 0.340 4.867 4.527 0.001 0.000 0.299 219 F C 0.572 176.168 175.800 -0.339 0.000 1.204 219 F CA 0.106 57.590 58.000 -0.860 0.000 1.454 219 F CB -1.200 36.939 39.000 -1.435 0.000 1.117 219 F HN -0.265 nan 8.300 nan 0.000 0.590 220 L N 3.412 124.245 121.223 -0.651 0.000 2.260 220 L HA 0.210 4.551 4.340 0.001 0.000 0.289 220 L C -0.039 176.708 176.870 -0.205 0.000 1.057 220 L CA -0.393 54.134 54.840 -0.521 0.000 0.811 220 L CB 0.581 42.261 42.059 -0.632 0.000 1.184 220 L HN 0.325 nan 8.230 nan 0.000 0.429 221 N N 6.173 124.802 118.700 -0.119 0.000 2.868 221 N HA 0.369 5.110 4.740 0.001 0.000 0.252 221 N C -0.799 174.714 175.510 0.006 0.000 1.130 221 N CA -0.739 52.298 53.050 -0.021 0.000 1.026 221 N CB 0.509 38.998 38.487 0.003 0.000 1.335 221 N HN 0.593 nan 8.380 nan 0.000 0.516 222 R N -0.534 119.993 120.500 0.045 0.000 2.824 222 R HA 0.354 4.694 4.340 0.001 0.000 0.267 222 R C -1.221 175.299 176.300 0.367 0.000 1.035 222 R CA -0.863 55.315 56.100 0.129 0.000 0.887 222 R CB 0.355 30.703 30.300 0.080 0.000 1.262 222 R HN 0.271 nan 8.270 nan 0.000 0.487 223 F N -1.973 117.966 119.950 -0.018 0.000 1.874 223 F HA 0.555 5.083 4.527 0.002 0.000 0.240 223 F C -1.287 174.511 175.800 -0.004 0.000 1.285 223 F CA 0.590 58.581 58.000 -0.014 0.000 1.174 223 F CB 0.174 39.162 39.000 -0.019 0.000 2.121 223 F HN 0.840 nan 8.300 nan 0.000 0.102 224 T N 0.049 114.215 114.554 -0.646 0.000 3.109 224 T HA 0.431 4.782 4.350 0.001 0.000 0.352 224 T C -1.061 173.194 174.700 -0.742 0.000 1.779 224 T CA -0.058 61.755 62.100 -0.479 0.000 1.022 224 T CB 0.726 69.471 68.868 -0.206 0.000 1.911 224 T HN 0.928 nan 8.240 nan 0.000 0.528 225 T N 0.886 115.198 114.554 -0.403 0.000 2.742 225 T HA 0.927 5.278 4.350 0.001 0.000 0.282 225 T C -0.817 173.811 174.700 -0.120 0.000 1.025 225 T CA 0.262 62.209 62.100 -0.254 0.000 1.020 225 T CB 1.783 70.582 68.868 -0.115 0.000 1.317 225 T HN 1.121 nan 8.240 nan 0.000 0.538 226 T N 0.637 115.169 114.554 -0.036 0.000 2.916 226 T HA 0.442 4.792 4.350 0.001 0.000 0.292 226 T C 1.374 176.098 174.700 0.040 0.000 1.055 226 T CA -0.826 61.264 62.100 -0.017 0.000 1.009 226 T CB 1.071 69.933 68.868 -0.009 0.000 1.118 226 T HN 0.553 nan 8.240 nan 0.000 0.497 227 L N 0.350 121.586 121.223 0.021 0.000 2.349 227 L HA -0.006 4.335 4.340 0.001 0.000 0.220 227 L C 1.470 178.421 176.870 0.135 0.000 1.130 227 L CA 1.485 56.365 54.840 0.067 0.000 0.791 227 L CB -2.076 39.992 42.059 0.014 0.000 0.918 227 L HN 0.789 nan 8.230 nan 0.000 0.444 228 N N 0.563 119.313 118.700 0.084 0.000 2.182 228 N HA -0.187 4.554 4.740 0.001 0.000 0.186 228 N C 1.481 177.036 175.510 0.076 0.000 1.036 228 N CA 1.260 54.351 53.050 0.069 0.000 0.850 228 N CB 0.099 38.608 38.487 0.037 0.000 1.010 228 N HN 0.441 nan 8.380 nan 0.000 0.432 229 D N 0.581 121.022 120.400 0.068 0.000 2.126 229 D HA -0.216 4.425 4.640 0.001 0.000 0.190 229 D C 1.980 178.334 176.300 0.089 0.000 1.001 229 D CA 1.195 55.234 54.000 0.065 0.000 0.841 229 D CB -0.574 40.254 40.800 0.047 0.000 0.949 229 D HN 0.264 nan 8.370 nan 0.000 0.446 230 F N 1.154 121.094 119.950 -0.016 0.000 2.069 230 F HA -0.215 4.312 4.527 0.001 0.000 0.298 230 F C 2.102 177.916 175.800 0.023 0.000 1.113 230 F CA 1.759 59.756 58.000 -0.005 0.000 1.214 230 F CB -0.596 38.392 39.000 -0.020 0.000 0.978 230 F HN -0.063 nan 8.300 nan 0.000 0.474 231 N N 0.828 119.626 118.700 0.164 0.000 2.247 231 N HA -0.198 4.543 4.740 0.001 0.000 0.189 231 N C 1.816 177.285 175.510 -0.068 0.000 1.009 231 N CA 1.578 54.658 53.050 0.051 0.000 0.872 231 N CB -0.429 38.128 38.487 0.117 0.000 0.980 231 N HN 0.411 nan 8.380 nan 0.000 0.436 232 L N -0.480 120.710 121.223 -0.056 0.000 2.341 232 L HA 0.044 4.385 4.340 0.001 0.000 0.214 232 L C 2.073 178.899 176.870 -0.074 0.000 1.115 232 L CA 0.232 55.044 54.840 -0.047 0.000 0.820 232 L CB 0.030 42.081 42.059 -0.012 0.000 0.944 232 L HN -0.010 nan 8.230 nan 0.000 0.452 233 V N -0.941 118.896 119.914 -0.129 0.000 3.354 233 V HA 0.103 4.224 4.120 0.001 0.000 0.258 233 V C 2.314 178.328 176.094 -0.134 0.000 1.159 233 V CA 1.220 63.475 62.300 -0.076 0.000 1.125 233 V CB 0.443 32.246 31.823 -0.032 0.000 0.774 233 V HN 0.280 nan 8.190 nan 0.000 0.464 234 A N 0.631 123.218 122.820 -0.389 0.000 1.873 234 A HA -0.088 4.233 4.320 0.001 0.000 0.215 234 A C 2.220 179.775 177.584 -0.048 0.000 1.186 234 A CA 2.082 53.909 52.037 -0.351 0.000 0.616 234 A CB -0.469 18.285 19.000 -0.409 0.000 0.823 234 A HN 0.492 nan 8.150 nan 0.000 0.442 235 M N -0.522 119.055 119.600 -0.039 0.000 2.117 235 M HA -0.141 4.340 4.480 0.001 0.000 0.262 235 M C 2.054 178.336 176.300 -0.031 0.000 1.065 235 M CA 1.994 57.294 55.300 0.001 0.000 1.114 235 M CB -1.214 31.376 32.600 -0.015 0.000 1.361 235 M HN 0.446 nan 8.290 nan 0.000 0.408 236 K N 0.663 121.005 120.400 -0.096 0.000 2.077 236 K HA -0.183 4.138 4.320 0.001 0.000 0.213 236 K C -0.258 176.088 176.600 -0.424 0.000 1.051 236 K CA 1.482 57.592 56.287 -0.295 0.000 0.929 236 K CB -0.186 32.060 32.500 -0.424 0.000 0.715 236 K HN 0.298 nan 8.250 nan 0.000 0.451 237 Y N 1.110 121.352 120.300 -0.097 0.000 2.721 237 Y HA 0.187 4.738 4.550 0.001 0.000 0.328 237 Y C -0.679 175.257 175.900 0.060 0.000 1.003 237 Y CA -1.402 56.663 58.100 -0.057 0.000 1.275 237 Y CB -0.483 37.878 38.460 -0.165 0.000 1.097 237 Y HN 0.174 nan 8.280 nan 0.000 0.514 238 N N 1.134 119.946 118.700 0.187 0.000 1.926 238 N HA -0.234 4.507 4.740 0.001 0.000 0.270 238 N C -1.191 174.532 175.510 0.355 0.000 1.332 238 N CA 0.435 53.603 53.050 0.197 0.000 1.065 238 N CB -0.183 38.377 38.487 0.121 0.000 1.465 238 N HN 0.388 nan 8.380 nan 0.000 0.472 239 Y N 0.607 120.946 120.300 0.066 0.000 2.602 239 Y HA 0.362 4.913 4.550 0.001 0.000 0.330 239 Y C 0.555 176.499 175.900 0.073 0.000 1.114 239 Y CA -1.510 56.633 58.100 0.071 0.000 1.182 239 Y CB 1.036 39.536 38.460 0.067 0.000 1.305 239 Y HN 0.329 nan 8.280 nan 0.000 0.502 240 E N 2.064 122.372 120.200 0.179 0.000 2.383 240 E HA 0.213 4.564 4.350 0.001 0.000 0.264 240 E C -2.445 174.284 176.600 0.215 0.000 1.050 240 E CA -1.808 54.692 56.400 0.167 0.000 0.896 240 E CB -0.064 29.737 29.700 0.169 0.000 0.982 240 E HN 0.253 nan 8.360 nan 0.000 0.424 241 P HA 0.091 nan 4.420 nan 0.000 0.276 241 P C -0.298 177.095 177.300 0.155 0.000 1.230 241 P CA -0.636 62.553 63.100 0.149 0.000 0.776 241 P CB 0.397 32.142 31.700 0.075 0.000 0.888 242 L N 4.059 125.426 121.223 0.239 0.000 2.623 242 L HA 0.116 4.457 4.340 0.001 0.000 0.281 242 L C 0.695 177.509 176.870 -0.092 0.000 1.150 242 L CA 0.528 55.460 54.840 0.154 0.000 0.965 242 L CB -1.266 40.917 42.059 0.207 0.000 1.303 242 L HN 0.444 nan 8.230 nan 0.000 0.467 243 T N 0.700 114.976 114.554 -0.463 0.000 2.898 243 T HA 0.087 4.438 4.350 0.001 0.000 0.301 243 T C 0.915 175.448 174.700 -0.278 0.000 1.049 243 T CA -0.135 61.727 62.100 -0.398 0.000 1.095 243 T CB 0.987 69.559 68.868 -0.493 0.000 0.976 243 T HN 0.632 nan 8.240 nan 0.000 0.539 244 Q N 1.031 120.753 119.800 -0.130 0.000 2.368 244 Q HA -0.124 4.216 4.340 0.001 0.000 0.210 244 Q C 1.211 177.196 176.000 -0.025 0.000 0.982 244 Q CA 2.069 57.837 55.803 -0.058 0.000 0.884 244 Q CB -0.569 28.148 28.738 -0.035 0.000 0.933 244 Q HN 0.889 nan 8.270 nan 0.000 0.460 245 D N -1.037 119.347 120.400 -0.026 0.000 2.103 245 D HA -0.122 4.519 4.640 0.001 0.000 0.199 245 D C 1.422 177.820 176.300 0.163 0.000 0.978 245 D CA 1.466 55.506 54.000 0.067 0.000 0.829 245 D CB -0.242 40.617 40.800 0.097 0.000 0.981 245 D HN 0.535 nan 8.370 nan 0.000 0.464 246 H N -0.019 119.057 119.070 0.010 0.000 2.325 246 H HA -0.154 4.402 4.556 0.001 0.000 0.293 246 H C 2.109 177.434 175.328 -0.005 0.000 1.106 246 H CA 1.171 57.224 56.048 0.009 0.000 1.247 246 H CB -0.247 29.526 29.762 0.020 0.000 1.359 246 H HN 0.033 nan 8.280 nan 0.000 0.488 247 V N 1.282 121.266 119.914 0.117 0.000 2.469 247 V HA -0.246 3.875 4.120 0.001 0.000 0.251 247 V C 1.832 177.944 176.094 0.030 0.000 1.064 247 V CA 1.891 64.213 62.300 0.037 0.000 1.066 247 V CB -0.329 31.494 31.823 0.001 0.000 0.667 247 V HN 0.462 nan 8.190 nan 0.000 0.461 248 D N 0.051 120.476 120.400 0.041 0.000 2.110 248 D HA -0.025 4.616 4.640 0.001 0.000 0.202 248 D C 2.227 178.545 176.300 0.030 0.000 0.975 248 D CA 1.156 55.173 54.000 0.028 0.000 0.839 248 D CB -0.118 40.698 40.800 0.026 0.000 0.996 248 D HN 0.359 nan 8.370 nan 0.000 0.464 249 I N 0.939 121.535 120.570 0.044 0.000 2.113 249 I HA -0.313 3.858 4.170 0.001 0.000 0.242 249 I C 2.325 178.458 176.117 0.027 0.000 1.057 249 I CA 0.784 62.103 61.300 0.032 0.000 1.314 249 I CB -0.206 37.811 38.000 0.028 0.000 1.022 249 I HN 0.036 nan 8.210 nan 0.000 0.408 250 L N 0.925 122.165 121.223 0.027 0.000 2.013 250 L HA -0.193 4.148 4.340 0.001 0.000 0.212 250 L C 2.531 179.409 176.870 0.013 0.000 1.073 250 L CA 2.181 57.032 54.840 0.017 0.000 0.753 250 L CB -2.022 40.041 42.059 0.008 0.000 0.890 250 L HN 0.399 nan 8.230 nan 0.000 0.432 251 G N 0.485 109.292 108.800 0.010 0.000 3.135 251 G HA2 -0.397 3.564 3.960 0.001 0.000 0.315 251 G HA3 -0.397 3.564 3.960 0.001 0.000 0.315 251 G C -0.421 174.484 174.900 0.009 0.000 1.187 251 G CA 1.607 46.711 45.100 0.007 0.000 1.089 251 G HN 0.381 nan 8.290 nan 0.000 0.972 252 P HA -0.139 nan 4.420 nan 0.000 0.216 252 P C 2.153 179.463 177.300 0.016 0.000 1.167 252 P CA 1.914 65.026 63.100 0.021 0.000 0.914 252 P CB -0.335 31.387 31.700 0.036 0.000 0.793 253 L N -0.188 121.045 121.223 0.016 0.000 2.046 253 L HA -0.103 4.238 4.340 0.001 0.000 0.208 253 L C 2.946 179.816 176.870 -0.001 0.000 1.077 253 L CA 2.043 56.888 54.840 0.007 0.000 0.747 253 L CB -1.864 40.199 42.059 0.006 0.000 0.896 253 L HN 0.021 nan 8.230 nan 0.000 0.432 254 S N -1.056 114.643 115.700 -0.002 0.000 2.440 254 S HA -0.166 4.305 4.470 0.001 0.000 0.238 254 S C 1.990 176.586 174.600 -0.007 0.000 1.010 254 S CA 1.144 59.339 58.200 -0.009 0.000 0.972 254 S CB -0.095 63.098 63.200 -0.012 0.000 0.774 254 S HN 0.454 nan 8.310 nan 0.000 0.501 255 A N 0.264 123.082 122.820 -0.002 0.000 1.911 255 A HA 0.112 4.432 4.320 0.001 0.000 0.212 255 A C 2.020 179.603 177.584 -0.001 0.000 1.189 255 A CA 0.974 53.010 52.037 -0.001 0.000 0.639 255 A CB -0.797 18.204 19.000 0.002 0.000 0.839 255 A HN 0.611 nan 8.150 nan 0.000 0.449 256 Q N 0.571 120.371 119.800 0.000 0.000 1.927 256 Q HA -0.145 4.196 4.340 0.001 0.000 0.210 256 Q C 0.739 176.736 176.000 -0.005 0.000 1.001 256 Q CA 2.008 57.810 55.803 -0.001 0.000 0.862 256 Q CB -0.543 28.195 28.738 -0.001 0.000 0.934 256 Q HN 0.605 nan 8.270 nan 0.000 0.420 257 T N -1.147 113.403 114.554 -0.007 0.000 2.799 257 T HA 0.355 4.706 4.350 0.001 0.000 0.296 257 T C 0.457 175.152 174.700 -0.008 0.000 0.947 257 T CA -0.209 61.886 62.100 -0.008 0.000 1.141 257 T CB 1.216 70.077 68.868 -0.011 0.000 0.891 257 T HN 0.391 nan 8.240 nan 0.000 0.533 258 G N 3.733 112.529 108.800 -0.007 0.000 2.924 258 G HA2 0.449 4.410 3.960 0.001 0.000 0.273 258 G HA3 0.449 4.410 3.960 0.001 0.000 0.273 258 G C -0.128 174.766 174.900 -0.009 0.000 0.734 258 G CA -0.565 44.531 45.100 -0.007 0.000 2.065 258 G HN 0.890 nan 8.290 nan 0.000 0.580 259 I N 1.496 122.059 120.570 -0.013 0.000 2.576 259 I HA 0.263 4.434 4.170 0.001 0.000 0.279 259 I C 0.479 176.581 176.117 -0.024 0.000 1.114 259 I CA -0.857 60.433 61.300 -0.017 0.000 1.076 259 I CB 1.647 39.637 38.000 -0.017 0.000 1.212 259 I HN 0.357 nan 8.210 nan 0.000 0.472 260 A N 4.954 127.757 122.820 -0.028 0.000 2.511 260 A HA 0.294 4.615 4.320 0.001 0.000 0.242 260 A C 1.485 179.039 177.584 -0.050 0.000 1.069 260 A CA -0.101 51.915 52.037 -0.034 0.000 0.763 260 A CB 0.465 19.445 19.000 -0.033 0.000 1.001 260 A HN 0.602 nan 8.150 nan 0.000 0.498 261 V N 3.703 123.585 119.914 -0.053 0.000 2.230 261 V HA -0.388 3.733 4.120 0.001 0.000 0.256 261 V C 2.518 178.541 176.094 -0.118 0.000 1.064 261 V CA 2.614 64.868 62.300 -0.076 0.000 1.050 261 V CB -1.364 30.417 31.823 -0.069 0.000 0.666 261 V HN 0.902 nan 8.190 nan 0.000 0.457 262 L N -0.190 120.959 121.223 -0.122 0.000 2.054 262 L HA -0.330 4.011 4.340 0.001 0.000 0.220 262 L C 2.399 179.180 176.870 -0.149 0.000 1.081 262 L CA 2.314 57.062 54.840 -0.152 0.000 0.780 262 L CB -0.993 40.998 42.059 -0.113 0.000 0.893 262 L HN 0.468 nan 8.230 nan 0.000 0.438 263 D N -0.887 119.451 120.400 -0.104 0.000 2.221 263 D HA -0.215 4.426 4.640 0.001 0.000 0.204 263 D C 1.989 178.244 176.300 -0.075 0.000 0.982 263 D CA 1.194 55.144 54.000 -0.083 0.000 0.857 263 D CB -0.015 40.754 40.800 -0.052 0.000 0.934 263 D HN 0.258 nan 8.370 nan 0.000 0.475 264 M N -0.473 119.074 119.600 -0.088 0.000 2.334 264 M HA -0.018 4.463 4.480 0.001 0.000 0.266 264 M C 1.810 178.042 176.300 -0.114 0.000 1.082 264 M CA 0.869 56.125 55.300 -0.073 0.000 1.141 264 M CB -0.013 32.549 32.600 -0.064 0.000 1.380 264 M HN -0.007 nan 8.290 nan 0.000 0.440 265 C N -0.087 119.072 119.300 -0.236 0.000 2.473 265 C HA -0.002 4.458 4.460 0.001 0.000 0.279 265 C C 2.837 177.757 174.990 -0.117 0.000 1.250 265 C CA 0.972 59.721 59.018 -0.449 0.000 1.713 265 C CB -1.670 25.602 27.740 -0.780 0.000 2.066 265 C HN 0.681 nan 8.230 nan 0.000 0.474 266 A N 0.650 123.390 122.820 -0.133 0.000 1.958 266 A HA -0.137 4.184 4.320 0.001 0.000 0.221 266 A C 2.281 179.870 177.584 0.008 0.000 1.178 266 A CA 2.629 54.579 52.037 -0.145 0.000 0.642 266 A CB -0.878 17.970 19.000 -0.253 0.000 0.816 266 A HN 0.672 nan 8.150 nan 0.000 0.453 267 A N -0.865 121.965 122.820 0.017 0.000 1.930 267 A HA 0.159 4.479 4.320 0.001 0.000 0.215 267 A C 2.181 179.816 177.584 0.085 0.000 1.176 267 A CA 1.195 53.269 52.037 0.061 0.000 0.632 267 A CB -0.455 18.562 19.000 0.028 0.000 0.819 267 A HN 0.582 nan 8.150 nan 0.000 0.445 268 L N -0.180 121.098 121.223 0.093 0.000 2.007 268 L HA -0.163 4.178 4.340 0.001 0.000 0.205 268 L C 2.475 179.428 176.870 0.137 0.000 1.073 268 L CA 2.430 57.346 54.840 0.126 0.000 0.744 268 L CB -0.577 41.597 42.059 0.192 0.000 0.898 268 L HN 0.541 nan 8.230 nan 0.000 0.435 269 K N 0.036 120.597 120.400 0.268 0.000 2.007 269 K HA -0.367 3.953 4.320 0.001 0.000 0.231 269 K C 1.953 178.616 176.600 0.105 0.000 1.044 269 K CA 2.517 58.918 56.287 0.189 0.000 0.996 269 K CB -0.598 32.084 32.500 0.304 0.000 0.738 269 K HN 0.373 nan 8.250 nan 0.000 0.447 270 E N 0.989 121.319 120.200 0.217 0.000 2.072 270 E HA -0.265 4.086 4.350 0.001 0.000 0.218 270 E C 2.102 178.733 176.600 0.051 0.000 1.051 270 E CA 2.122 58.635 56.400 0.188 0.000 0.880 270 E CB -0.621 29.231 29.700 0.254 0.000 0.783 270 E HN 0.566 nan 8.360 nan 0.000 0.473 271 L N 0.534 121.782 121.223 0.042 0.000 2.349 271 L HA -0.140 4.200 4.340 0.001 0.000 0.220 271 L C 2.493 179.322 176.870 -0.068 0.000 1.130 271 L CA 0.675 55.515 54.840 0.000 0.000 0.791 271 L CB -0.136 41.935 42.059 0.021 0.000 0.918 271 L HN 0.182 nan 8.230 nan 0.000 0.444 272 L N 0.030 121.171 121.223 -0.136 0.000 1.988 272 L HA -0.176 4.165 4.340 0.001 0.000 0.207 272 L C 1.403 178.040 176.870 -0.389 0.000 1.071 272 L CA 1.269 55.905 54.840 -0.340 0.000 0.744 272 L CB -0.167 41.560 42.059 -0.553 0.000 0.893 272 L HN 0.501 nan 8.230 nan 0.000 0.433 273 Q N -0.738 118.887 119.800 -0.293 0.000 3.122 273 Q HA 0.180 4.521 4.340 0.001 0.000 0.360 273 Q C -0.135 175.844 176.000 -0.036 0.000 1.300 273 Q CA 0.108 55.839 55.803 -0.121 0.000 0.982 273 Q CB 0.317 29.076 28.738 0.035 0.000 1.534 273 Q HN 0.375 nan 8.270 nan 0.000 0.474 274 N N -0.606 118.067 118.700 -0.044 0.000 2.247 274 N HA 0.211 4.951 4.740 0.001 0.000 0.317 274 N C 0.004 175.503 175.510 -0.017 0.000 0.873 274 N CA 0.161 53.202 53.050 -0.015 0.000 0.629 274 N CB 0.968 39.452 38.487 -0.005 0.000 2.199 274 N HN 0.480 nan 8.380 nan 0.000 0.945 275 G N 0.841 109.621 108.800 -0.033 0.000 2.526 275 G HA2 -0.201 3.760 3.960 0.001 0.000 0.250 275 G HA3 -0.201 3.760 3.960 0.001 0.000 0.250 275 G C -0.051 174.837 174.900 -0.019 0.000 1.289 275 G CA 0.005 45.089 45.100 -0.026 0.000 0.947 275 G HN 0.034 nan 8.290 nan 0.000 0.517 276 M N 0.036 119.626 119.600 -0.017 0.000 2.571 276 M HA 0.305 4.786 4.480 0.001 0.000 0.259 276 M C 0.975 177.256 176.300 -0.032 0.000 1.205 276 M CA 0.310 55.600 55.300 -0.016 0.000 1.138 276 M CB 0.158 32.752 32.600 -0.010 0.000 1.329 276 M HN 0.618 nan 8.290 nan 0.000 0.503 277 N N 2.017 120.695 118.700 -0.037 0.000 2.608 277 N HA -0.153 4.588 4.740 0.001 0.000 0.273 277 N C 0.472 175.948 175.510 -0.056 0.000 1.133 277 N CA 0.755 53.772 53.050 -0.056 0.000 0.726 277 N CB -0.934 37.500 38.487 -0.089 0.000 0.890 277 N HN 0.750 nan 8.380 nan 0.000 0.548 278 G N 0.166 108.943 108.800 -0.039 0.000 2.203 278 G HA2 -0.344 3.617 3.960 0.001 0.000 0.263 278 G HA3 -0.344 3.617 3.960 0.001 0.000 0.263 278 G C 0.166 175.047 174.900 -0.032 0.000 1.012 278 G CA 0.769 45.848 45.100 -0.035 0.000 0.749 278 G HN 0.593 nan 8.290 nan 0.000 0.512 279 R N -0.155 120.329 120.500 -0.027 0.000 2.787 279 R HA 0.716 5.056 4.340 0.001 0.000 0.271 279 R C 0.092 176.384 176.300 -0.012 0.000 0.993 279 R CA 0.102 56.189 56.100 -0.021 0.000 0.993 279 R CB 1.325 31.612 30.300 -0.021 0.000 1.155 279 R HN 0.521 nan 8.270 nan 0.000 0.486 280 T N -1.259 113.289 114.554 -0.010 0.000 2.809 280 T HA 0.452 4.803 4.350 0.001 0.000 0.284 280 T C 0.372 175.068 174.700 -0.006 0.000 0.992 280 T CA -0.813 61.283 62.100 -0.006 0.000 0.957 280 T CB 0.798 69.662 68.868 -0.007 0.000 0.942 280 T HN 0.258 nan 8.240 nan 0.000 0.439 281 I N 4.232 124.801 120.570 -0.002 0.000 2.474 281 I HA 0.162 4.333 4.170 0.001 0.000 0.287 281 I C 1.170 177.278 176.117 -0.015 0.000 1.048 281 I CA -0.650 60.647 61.300 -0.006 0.000 1.383 281 I CB 0.533 38.534 38.000 0.003 0.000 1.412 281 I HN 0.866 nan 8.210 nan 0.000 0.531 282 L N 6.440 127.645 121.223 -0.029 0.000 4.099 282 L HA -0.262 4.078 4.340 0.001 0.000 0.491 282 L C 1.264 178.116 176.870 -0.029 0.000 1.089 282 L CA 0.612 55.425 54.840 -0.044 0.000 0.650 282 L CB -1.978 40.035 42.059 -0.077 0.000 1.296 282 L HN 1.091 nan 8.230 nan 0.000 0.750 283 G N 1.391 110.179 108.800 -0.020 0.000 2.385 283 G HA2 -0.233 3.728 3.960 0.001 0.000 0.284 283 G HA3 -0.233 3.728 3.960 0.001 0.000 0.284 283 G C 0.274 175.172 174.900 -0.003 0.000 0.899 283 G CA 0.941 46.034 45.100 -0.011 0.000 1.204 283 G HN 0.796 nan 8.290 nan 0.000 0.486 284 S N -1.295 114.406 115.700 0.001 0.000 2.546 284 S HA 0.662 5.133 4.470 0.001 0.000 0.272 284 S C 1.243 175.850 174.600 0.013 0.000 1.140 284 S CA 0.688 58.896 58.200 0.013 0.000 0.920 284 S CB 1.311 64.526 63.200 0.024 0.000 1.083 284 S HN 1.095 nan 8.310 nan 0.000 0.476 285 T N 2.054 116.616 114.554 0.014 0.000 2.985 285 T HA 0.220 4.571 4.350 0.001 0.000 0.266 285 T C 0.988 175.700 174.700 0.020 0.000 1.076 285 T CA 0.559 62.666 62.100 0.012 0.000 1.135 285 T CB -0.672 68.201 68.868 0.009 0.000 0.890 285 T HN 0.639 nan 8.240 nan 0.000 0.480 286 I N 0.557 121.145 120.570 0.029 0.000 2.577 286 I HA 0.456 4.627 4.170 0.001 0.000 0.305 286 I C -0.069 176.080 176.117 0.053 0.000 0.986 286 I CA -1.523 59.801 61.300 0.041 0.000 1.189 286 I CB 1.277 39.304 38.000 0.044 0.000 1.355 286 I HN -0.057 nan 8.210 nan 0.000 0.476 287 L N 4.445 125.710 121.223 0.069 0.000 2.418 287 L HA 0.176 4.516 4.340 0.001 0.000 0.274 287 L C 0.523 177.448 176.870 0.092 0.000 1.135 287 L CA -0.000 54.893 54.840 0.089 0.000 0.870 287 L CB -0.051 42.086 42.059 0.130 0.000 1.154 287 L HN 0.575 nan 8.230 nan 0.000 0.462 288 E N 3.138 123.398 120.200 0.100 0.000 2.319 288 E HA 0.117 4.468 4.350 0.001 0.000 0.268 288 E C -0.136 176.538 176.600 0.123 0.000 1.050 288 E CA -0.079 56.400 56.400 0.132 0.000 0.878 288 E CB 1.623 31.454 29.700 0.219 0.000 1.066 288 E HN 0.609 nan 8.360 nan 0.000 0.406 289 D N -0.180 120.270 120.400 0.083 0.000 2.704 289 D HA -0.006 4.635 4.640 0.001 0.000 0.291 289 D C -0.124 176.150 176.300 -0.044 0.000 1.610 289 D CA -0.082 53.931 54.000 0.022 0.000 0.807 289 D CB -0.327 40.435 40.800 -0.064 0.000 1.233 289 D HN 0.323 nan 8.370 nan 0.000 0.445 290 E N 0.138 120.258 120.200 -0.132 0.000 2.496 290 E HA 0.206 4.557 4.350 0.001 0.000 0.200 290 E C -0.718 175.523 176.600 -0.598 0.000 1.016 290 E CA -0.242 55.945 56.400 -0.355 0.000 0.962 290 E CB 0.312 29.753 29.700 -0.431 0.000 1.071 290 E HN 0.182 nan 8.360 nan 0.000 0.457 291 F N 1.170 121.103 119.950 -0.028 0.000 2.445 291 F HA 0.155 4.683 4.527 0.001 0.000 0.348 291 F C 0.908 176.694 175.800 -0.023 0.000 1.125 291 F CA -1.127 56.856 58.000 -0.028 0.000 0.983 291 F CB 1.347 40.328 39.000 -0.032 0.000 1.198 291 F HN -0.205 nan 8.300 nan 0.000 0.436 292 T N 0.250 114.868 114.554 0.107 0.000 2.813 292 T HA 0.200 4.550 4.350 0.001 0.000 0.297 292 T C -1.815 172.947 174.700 0.104 0.000 1.036 292 T CA -1.535 60.611 62.100 0.077 0.000 1.044 292 T CB 1.244 70.157 68.868 0.075 0.000 0.993 292 T HN 0.255 nan 8.240 nan 0.000 0.535 293 P HA -0.080 nan 4.420 nan 0.000 0.217 293 P C 1.153 178.542 177.300 0.150 0.000 1.148 293 P CA 0.720 63.872 63.100 0.087 0.000 0.828 293 P CB -0.136 31.601 31.700 0.063 0.000 0.783 294 F N 1.556 121.513 119.950 0.011 0.000 2.084 294 F HA -0.158 4.370 4.527 0.001 0.000 0.296 294 F C 1.385 177.203 175.800 0.030 0.000 1.111 294 F CA 1.570 59.578 58.000 0.014 0.000 1.224 294 F CB -1.011 37.993 39.000 0.008 0.000 0.991 294 F HN -0.133 nan 8.300 nan 0.000 0.471 295 D N -0.053 120.292 120.400 -0.092 0.000 2.311 295 D HA -0.133 4.507 4.640 0.001 0.000 0.212 295 D C 2.367 178.590 176.300 -0.128 0.000 0.972 295 D CA 1.147 55.045 54.000 -0.170 0.000 0.887 295 D CB -0.572 40.264 40.800 0.061 0.000 0.915 295 D HN 0.281 nan 8.370 nan 0.000 0.497 296 V N 0.275 120.146 119.914 -0.072 0.000 2.426 296 V HA -0.137 3.984 4.120 0.001 0.000 0.242 296 V C 2.567 178.605 176.094 -0.093 0.000 1.036 296 V CA 0.737 62.992 62.300 -0.074 0.000 1.044 296 V CB -0.370 31.434 31.823 -0.031 0.000 0.688 296 V HN 0.074 nan 8.190 nan 0.000 0.462 297 V N 0.028 119.901 119.914 -0.068 0.000 2.594 297 V HA -0.191 3.930 4.120 0.001 0.000 0.253 297 V C 2.536 178.554 176.094 -0.126 0.000 1.069 297 V CA 1.701 63.977 62.300 -0.040 0.000 1.082 297 V CB -1.007 30.864 31.823 0.080 0.000 0.680 297 V HN 0.405 nan 8.190 nan 0.000 0.469 298 R N 0.047 120.352 120.500 -0.325 0.000 2.075 298 R HA -0.170 4.170 4.340 0.001 0.000 0.232 298 R C 2.354 178.531 176.300 -0.205 0.000 1.126 298 R CA 2.011 57.862 56.100 -0.414 0.000 0.963 298 R CB -0.066 29.803 30.300 -0.719 0.000 0.858 298 R HN 0.631 nan 8.270 nan 0.000 0.435 299 Q N -1.297 118.403 119.800 -0.167 0.000 2.391 299 Q HA 0.011 4.352 4.340 0.001 0.000 0.211 299 Q C 0.199 176.147 176.000 -0.086 0.000 0.908 299 Q CA 0.531 56.266 55.803 -0.113 0.000 0.920 299 Q CB 0.645 29.316 28.738 -0.112 0.000 1.056 299 Q HN 0.304 nan 8.270 nan 0.000 0.523 300 C N 1.297 120.549 119.300 -0.081 0.000 2.534 300 C HA 0.471 4.932 4.460 0.001 0.000 0.285 300 C C 0.533 175.499 174.990 -0.041 0.000 1.505 300 C CA -1.103 57.880 59.018 -0.058 0.000 1.715 300 C CB -1.289 26.415 27.740 -0.060 0.000 2.935 300 C HN 0.289 nan 8.230 nan 0.000 0.540 301 S N 0.000 115.677 115.700 -0.038 0.000 2.498 301 S HA 0.000 4.471 4.470 0.001 0.000 0.327 301 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 301 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517