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 1tcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPSGSDPAFS QPKSVLDAGL TcQGASPSSV SKPILLVPGT GTTGPQSFDS DATA SEQUENCE NWIPLSTQLG YTPcWISPPP FMLNDTQVNT EYMVNAITAL YAGSGNNKLP DATA SEQUENCE VLTWSQGGLV AQWGLTFFPS IRSKVDRLMA FAPDYKGTVL AGPLDALAVS DATA SEQUENCE APSVWQQTTG SALTTALRNA GGLTQIVPTT NLYSATDEIV QPQVSNSPLD DATA SEQUENCE SSYLFNGKNV QAQAVcGPLF VIDHAGSLTS QFSYVVGRSA LRSTTGQARS DATA SEQUENCE ADYGITDcNP LPANDLTPEQ KVAAAALLAP AAAAIVAGPK QNcEPDLMPY DATA SEQUENCE ARPFAVGKRT cSGIVTP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.772 176.870 -0.163 0.000 1.165 1 L CA 0.000 54.724 54.840 -0.193 0.000 0.813 1 L CB 0.000 41.953 42.059 -0.176 0.000 0.961 2 P HA 0.449 nan 4.420 nan 0.000 0.266 2 P C -1.074 176.156 177.300 -0.117 0.000 1.193 2 P CA 0.005 63.027 63.100 -0.131 0.000 0.770 2 P CB 0.647 32.224 31.700 -0.205 0.000 0.836 3 S N -0.102 115.559 115.700 -0.066 0.000 2.720 3 S HA 0.850 5.322 4.470 0.004 0.000 0.287 3 S C 0.183 174.747 174.600 -0.060 0.000 1.168 3 S CA -0.141 58.019 58.200 -0.067 0.000 0.832 3 S CB 1.575 64.744 63.200 -0.052 0.000 1.166 3 S HN 0.921 nan 8.310 nan 0.000 0.493 4 G N 0.883 109.648 108.800 -0.058 0.000 2.481 4 G HA2 -0.068 3.895 3.960 0.004 0.000 0.230 4 G HA3 -0.068 3.895 3.960 0.004 0.000 0.230 4 G C -0.138 174.718 174.900 -0.073 0.000 1.210 4 G CA -0.196 44.870 45.100 -0.056 0.000 0.936 4 G HN 1.419 nan 8.290 nan 0.000 0.583 5 S N 1.196 116.848 115.700 -0.080 0.000 2.632 5 S HA 0.540 5.012 4.470 0.004 0.000 0.267 5 S C -0.203 174.304 174.600 -0.156 0.000 1.276 5 S CA -0.294 57.846 58.200 -0.099 0.000 0.998 5 S CB 1.066 64.214 63.200 -0.087 0.000 0.953 5 S HN 0.604 nan 8.310 nan 0.000 0.547 6 D N 2.184 122.479 120.400 -0.175 0.000 2.304 6 D HA 0.383 5.025 4.640 0.004 0.000 0.247 6 D C -2.124 173.956 176.300 -0.366 0.000 1.089 6 D CA -1.151 52.672 54.000 -0.295 0.000 0.910 6 D CB 0.033 40.755 40.800 -0.129 0.000 1.199 6 D HN 0.181 nan 8.370 nan 0.000 0.426 7 P HA 0.245 nan 4.420 nan 0.000 0.272 7 P C -0.867 176.285 177.300 -0.247 0.000 1.230 7 P CA -0.422 62.421 63.100 -0.427 0.000 0.788 7 P CB 0.514 31.773 31.700 -0.734 0.000 0.949 8 A N 1.742 124.501 122.820 -0.100 0.000 2.386 8 A HA 0.372 4.695 4.320 0.004 0.000 0.248 8 A C -0.294 177.346 177.584 0.094 0.000 1.082 8 A CA -0.182 51.811 52.037 -0.074 0.000 0.789 8 A CB -0.475 18.521 19.000 -0.006 0.000 1.025 8 A HN 0.341 nan 8.150 nan 0.000 0.490 9 F N 1.051 121.082 119.950 0.135 0.000 2.429 9 F HA 0.228 4.758 4.527 0.004 0.000 0.348 9 F C 1.903 177.759 175.800 0.094 0.000 1.109 9 F CA 0.070 58.148 58.000 0.131 0.000 1.232 9 F CB 1.097 40.132 39.000 0.058 0.000 1.157 9 F HN 0.648 nan 8.300 nan 0.000 0.564 10 S N 0.511 116.396 115.700 0.309 0.000 2.478 10 S HA 0.067 4.540 4.470 0.004 0.000 0.222 10 S C 0.452 175.119 174.600 0.112 0.000 1.008 10 S CA -0.010 58.297 58.200 0.178 0.000 0.928 10 S CB -0.074 63.220 63.200 0.156 0.000 0.781 10 S HN 0.587 nan 8.310 nan 0.000 0.518 11 Q N 1.949 121.794 119.800 0.076 0.000 2.235 11 Q HA 0.542 4.885 4.340 0.004 0.000 0.256 11 Q C -2.876 173.116 176.000 -0.013 0.000 0.951 11 Q CA -2.493 53.303 55.803 -0.013 0.000 0.890 11 Q CB 0.565 29.221 28.738 -0.137 0.000 1.279 11 Q HN 0.172 nan 8.270 nan 0.000 0.444 12 P HA 0.036 nan 4.420 nan 0.000 0.268 12 P C 0.562 177.832 177.300 -0.050 0.000 1.205 12 P CA -0.046 63.052 63.100 -0.003 0.000 0.771 12 P CB 0.814 32.512 31.700 -0.003 0.000 0.858 13 K N 1.870 122.267 120.400 -0.004 0.000 2.103 13 K HA -0.162 4.161 4.320 0.004 0.000 0.207 13 K C 1.760 178.321 176.600 -0.065 0.000 1.048 13 K CA 2.051 58.319 56.287 -0.031 0.000 0.930 13 K CB -0.278 32.247 32.500 0.041 0.000 0.716 13 K HN 0.561 nan 8.250 nan 0.000 0.444 14 S N -0.106 115.573 115.700 -0.034 0.000 2.382 14 S HA -0.106 4.367 4.470 0.004 0.000 0.228 14 S C 2.019 176.595 174.600 -0.039 0.000 1.027 14 S CA 1.299 59.483 58.200 -0.027 0.000 0.991 14 S CB -0.509 62.686 63.200 -0.008 0.000 0.823 14 S HN 0.108 nan 8.310 nan 0.000 0.469 15 V N 2.194 122.072 119.914 -0.060 0.000 2.358 15 V HA -0.064 4.058 4.120 0.004 0.000 0.246 15 V C 2.533 178.555 176.094 -0.120 0.000 1.047 15 V CA 1.592 63.861 62.300 -0.052 0.000 1.035 15 V CB -0.829 30.963 31.823 -0.052 0.000 0.658 15 V HN 0.465 nan 8.190 nan 0.000 0.452 16 L N -0.347 120.681 121.223 -0.325 0.000 2.093 16 L HA -0.153 4.189 4.340 0.004 0.000 0.208 16 L C 2.339 179.094 176.870 -0.192 0.000 1.085 16 L CA 1.416 55.904 54.840 -0.587 0.000 0.755 16 L CB -0.754 40.887 42.059 -0.696 0.000 0.904 16 L HN 0.328 nan 8.230 nan 0.000 0.435 17 D N 0.485 120.820 120.400 -0.108 0.000 2.178 17 D HA -0.135 4.508 4.640 0.004 0.000 0.201 17 D C 2.195 178.500 176.300 0.009 0.000 0.980 17 D CA 1.418 55.395 54.000 -0.038 0.000 0.842 17 D CB 0.071 40.852 40.800 -0.032 0.000 0.948 17 D HN 0.302 nan 8.370 nan 0.000 0.472 18 A N 0.547 123.386 122.820 0.033 0.000 2.121 18 A HA 0.034 4.356 4.320 0.004 0.000 0.218 18 A C 2.153 179.789 177.584 0.086 0.000 1.154 18 A CA 1.542 53.610 52.037 0.052 0.000 0.679 18 A CB -0.488 18.544 19.000 0.052 0.000 0.795 18 A HN 0.274 nan 8.150 nan 0.000 0.458 19 G N -1.425 107.484 108.800 0.182 0.000 3.042 19 G HA2 0.390 4.353 3.960 0.004 0.000 0.212 19 G HA3 0.390 4.353 3.960 0.004 0.000 0.212 19 G C 0.126 175.079 174.900 0.089 0.000 1.166 19 G CA 0.048 45.242 45.100 0.157 0.000 0.767 19 G HN 0.399 nan 8.290 nan 0.000 0.546 20 L N 1.210 122.453 121.223 0.034 0.000 2.307 20 L HA 0.780 5.122 4.340 0.004 0.000 0.284 20 L C -0.816 175.937 176.870 -0.194 0.000 1.023 20 L CA -0.214 54.585 54.840 -0.068 0.000 0.810 20 L CB 2.199 44.231 42.059 -0.046 0.000 1.231 20 L HN -0.110 nan 8.230 nan 0.000 0.423 21 T N 3.463 117.746 114.554 -0.451 0.000 2.933 21 T HA 0.544 4.896 4.350 0.004 0.000 0.305 21 T C -1.199 172.913 174.700 -0.980 0.000 1.092 21 T CA -0.407 61.309 62.100 -0.640 0.000 1.008 21 T CB 1.200 69.688 68.868 -0.634 0.000 1.102 21 T HN 0.662 nan 8.240 nan 0.000 0.469 22 c N 1.821 120.040 118.600 -0.635 0.000 2.561 22 c HA 0.567 5.139 4.570 0.004 0.000 0.319 22 c C 0.231 174.120 174.090 -0.336 0.000 1.198 22 c CA -0.886 55.136 56.329 -0.512 0.000 1.665 22 c CB 1.537 43.909 42.510 -0.230 0.000 2.258 22 c HN 0.939 nan 8.230 nan 0.000 0.493 23 Q N 0.930 120.653 119.800 -0.130 0.000 2.307 23 Q HA 0.407 4.750 4.340 0.004 0.000 0.261 23 Q C 1.072 177.110 176.000 0.063 0.000 1.051 23 Q CA 1.068 56.938 55.803 0.110 0.000 0.911 23 Q CB 0.249 29.163 28.738 0.294 0.000 1.227 23 Q HN 1.198 nan 8.270 nan 0.000 0.418 24 G N 2.566 111.398 108.800 0.053 0.000 2.168 24 G HA2 -0.221 3.742 3.960 0.004 0.000 0.257 24 G HA3 -0.221 3.742 3.960 0.004 0.000 0.257 24 G C -0.128 174.780 174.900 0.014 0.000 0.997 24 G CA 0.257 45.381 45.100 0.039 0.000 0.708 24 G HN 1.052 nan 8.290 nan 0.000 0.520 25 A N -1.576 121.237 122.820 -0.011 0.000 2.608 25 A HA 0.881 5.204 4.320 0.004 0.000 0.292 25 A C -0.134 177.423 177.584 -0.044 0.000 1.066 25 A CA 0.666 52.691 52.037 -0.020 0.000 0.676 25 A CB 0.924 19.916 19.000 -0.012 0.000 1.277 25 A HN 1.702 nan 8.150 nan 0.000 0.413 26 S N 0.502 116.181 115.700 -0.035 0.000 2.554 26 S HA 0.546 5.018 4.470 0.004 0.000 0.278 26 S C -1.734 172.840 174.600 -0.044 0.000 1.242 26 S CA -1.426 56.749 58.200 -0.042 0.000 1.051 26 S CB 0.788 63.972 63.200 -0.026 0.000 0.986 26 S HN 0.364 nan 8.310 nan 0.000 0.502 27 P HA -0.091 nan 4.420 nan 0.000 0.219 27 P C 1.236 178.522 177.300 -0.022 0.000 1.146 27 P CA 1.048 64.121 63.100 -0.045 0.000 0.808 27 P CB -0.023 31.646 31.700 -0.051 0.000 0.779 28 S N -3.102 112.587 115.700 -0.019 0.000 2.522 28 S HA 0.086 4.558 4.470 0.004 0.000 0.227 28 S C 1.089 175.681 174.600 -0.013 0.000 0.986 28 S CA 0.306 58.499 58.200 -0.011 0.000 0.929 28 S CB -0.409 62.786 63.200 -0.008 0.000 0.769 28 S HN 0.019 nan 8.310 nan 0.000 0.529 29 S N 0.336 116.026 115.700 -0.016 0.000 2.564 29 S HA 0.485 4.957 4.470 0.004 0.000 0.141 29 S C -1.105 173.486 174.600 -0.014 0.000 1.474 29 S CA -0.520 57.671 58.200 -0.016 0.000 1.236 29 S CB 0.698 63.890 63.200 -0.013 0.000 1.481 29 S HN 0.369 nan 8.310 nan 0.000 0.397 30 V N 2.849 122.755 119.914 -0.014 0.000 2.656 30 V HA 0.804 4.926 4.120 0.004 0.000 0.307 30 V C -0.219 175.875 176.094 -0.000 0.000 1.051 30 V CA -0.386 61.910 62.300 -0.007 0.000 0.893 30 V CB 2.097 33.914 31.823 -0.009 0.000 0.999 30 V HN 0.621 nan 8.190 nan 0.000 0.426 31 S N 4.928 120.633 115.700 0.008 0.000 2.457 31 S HA 0.475 4.947 4.470 0.004 0.000 0.289 31 S C 0.064 174.683 174.600 0.032 0.000 1.163 31 S CA -0.283 57.922 58.200 0.009 0.000 1.078 31 S CB 0.362 63.564 63.200 0.002 0.000 0.987 31 S HN 1.009 nan 8.310 nan 0.000 0.482 32 K N 2.989 123.410 120.400 0.034 0.000 3.451 32 K HA -0.098 4.225 4.320 0.004 0.000 0.273 32 K C -2.566 174.144 176.600 0.183 0.000 0.944 32 K CA 0.594 56.929 56.287 0.079 0.000 0.734 32 K CB -0.920 31.578 32.500 -0.004 0.000 1.437 32 K HN 0.482 nan 8.250 nan 0.000 0.454 33 P HA 0.211 nan 4.420 nan 0.000 0.277 33 P C -0.374 177.001 177.300 0.124 0.000 1.240 33 P CA -0.350 62.823 63.100 0.121 0.000 0.798 33 P CB 1.020 32.754 31.700 0.056 0.000 0.979 34 I N 2.103 122.705 120.570 0.053 0.000 2.533 34 I HA 0.295 4.468 4.170 0.004 0.000 0.290 34 I C -1.265 174.823 176.117 -0.048 0.000 1.056 34 I CA -1.507 59.751 61.300 -0.070 0.000 1.057 34 I CB 1.828 39.657 38.000 -0.286 0.000 1.240 34 I HN 0.104 nan 8.210 nan 0.000 0.423 35 L N 8.408 129.599 121.223 -0.054 0.000 2.265 35 L HA 0.496 4.839 4.340 0.004 0.000 0.288 35 L C -1.291 175.539 176.870 -0.067 0.000 1.058 35 L CA 0.005 54.830 54.840 -0.026 0.000 0.809 35 L CB 0.950 43.008 42.059 -0.000 0.000 1.179 35 L HN 0.490 nan 8.230 nan 0.000 0.429 36 L N 6.288 127.484 121.223 -0.045 0.000 2.287 36 L HA 0.530 4.873 4.340 0.004 0.000 0.287 36 L C -0.740 176.185 176.870 0.092 0.000 1.022 36 L CA -0.839 53.873 54.840 -0.213 0.000 0.814 36 L CB 1.646 43.384 42.059 -0.536 0.000 1.217 36 L HN 0.281 nan 8.230 nan 0.000 0.420 37 V N 4.862 124.885 119.914 0.183 0.000 2.347 37 V HA 0.348 4.471 4.120 0.004 0.000 0.280 37 V C -1.840 174.582 176.094 0.547 0.000 1.021 37 V CA -1.661 60.830 62.300 0.318 0.000 0.847 37 V CB 1.243 33.181 31.823 0.193 0.000 0.990 37 V HN 0.588 nan 8.190 nan 0.000 0.444 38 P HA 0.196 nan 4.420 nan 0.000 0.273 38 P C 0.204 177.594 177.300 0.151 0.000 1.250 38 P CA 0.178 63.457 63.100 0.298 0.000 0.793 38 P CB 1.016 32.827 31.700 0.184 0.000 1.011 39 G N -0.417 108.419 108.800 0.060 0.000 2.511 39 G HA2 0.367 4.330 3.960 0.004 0.000 0.316 39 G HA3 0.367 4.330 3.960 0.004 0.000 0.316 39 G C -0.555 174.247 174.900 -0.163 0.000 1.210 39 G CA -0.421 44.534 45.100 -0.241 0.000 0.969 39 G HN 0.411 nan 8.290 nan 0.000 0.492 40 T N 0.021 114.442 114.554 -0.222 0.000 2.933 40 T HA 0.357 4.710 4.350 0.004 0.000 0.306 40 T C 1.491 176.154 174.700 -0.061 0.000 1.045 40 T CA 1.581 63.610 62.100 -0.118 0.000 1.143 40 T CB 0.605 69.389 68.868 -0.141 0.000 1.003 40 T HN 1.862 nan 8.240 nan 0.000 0.540 41 G N 2.422 111.232 108.800 0.016 0.000 2.143 41 G HA2 -0.205 3.758 3.960 0.004 0.000 0.248 41 G HA3 -0.205 3.758 3.960 0.004 0.000 0.248 41 G C 0.248 175.204 174.900 0.094 0.000 0.991 41 G CA 0.329 45.452 45.100 0.039 0.000 0.689 41 G HN 1.319 nan 8.290 nan 0.000 0.522 42 T N -2.857 111.797 114.554 0.168 0.000 2.864 42 T HA 0.803 5.156 4.350 0.004 0.000 0.299 42 T C 0.022 174.848 174.700 0.210 0.000 1.166 42 T CA 0.416 62.640 62.100 0.207 0.000 1.007 42 T CB 2.177 71.120 68.868 0.125 0.000 1.219 42 T HN 1.280 nan 8.240 nan 0.000 0.506 43 T N -1.518 113.148 114.554 0.188 0.000 2.897 43 T HA 0.615 4.968 4.350 0.004 0.000 0.278 43 T C 1.751 176.482 174.700 0.052 0.000 0.981 43 T CA -0.168 61.983 62.100 0.085 0.000 0.973 43 T CB 0.779 69.683 68.868 0.061 0.000 1.092 43 T HN 0.976 nan 8.240 nan 0.000 0.543 44 G N 0.997 109.853 108.800 0.094 0.000 2.514 44 G HA2 -0.112 3.851 3.960 0.004 0.000 0.217 44 G HA3 -0.112 3.851 3.960 0.004 0.000 0.217 44 G C -0.922 173.847 174.900 -0.219 0.000 1.198 44 G CA 0.890 46.036 45.100 0.076 0.000 0.780 44 G HN 0.648 nan 8.290 nan 0.000 0.565 45 P HA -0.082 nan 4.420 nan 0.000 0.215 45 P C 1.920 179.091 177.300 -0.214 0.000 1.153 45 P CA 1.371 64.211 63.100 -0.434 0.000 0.853 45 P CB -0.076 31.429 31.700 -0.324 0.000 0.788 46 Q N -1.111 118.615 119.800 -0.124 0.000 2.170 46 Q HA -0.093 4.249 4.340 0.004 0.000 0.203 46 Q C 2.178 178.082 176.000 -0.160 0.000 0.976 46 Q CA 1.382 57.132 55.803 -0.089 0.000 0.858 46 Q CB -0.447 28.292 28.738 0.002 0.000 0.907 46 Q HN 0.214 nan 8.270 nan 0.000 0.433 47 S N -0.707 114.838 115.700 -0.258 0.000 2.425 47 S HA 0.026 4.498 4.470 0.004 0.000 0.225 47 S C 0.805 174.957 174.600 -0.746 0.000 1.024 47 S CA 0.742 58.607 58.200 -0.559 0.000 0.951 47 S CB 0.189 62.878 63.200 -0.851 0.000 0.796 47 S HN 0.295 nan 8.310 nan 0.000 0.498 48 F N 0.195 120.078 119.950 -0.112 0.000 2.746 48 F HA 0.363 4.893 4.527 0.004 0.000 0.320 48 F C 1.349 177.055 175.800 -0.157 0.000 1.097 48 F CA -0.646 57.294 58.000 -0.099 0.000 1.195 48 F CB -0.002 38.987 39.000 -0.019 0.000 1.056 48 F HN -0.041 nan 8.300 nan 0.000 0.562 49 D N 0.399 120.750 120.400 -0.081 0.000 2.178 49 D HA -0.132 4.511 4.640 0.004 0.000 0.201 49 D C 2.151 178.392 176.300 -0.098 0.000 0.980 49 D CA 1.797 55.726 54.000 -0.117 0.000 0.842 49 D CB -0.033 40.680 40.800 -0.146 0.000 0.948 49 D HN 0.264 nan 8.370 nan 0.000 0.472 50 S N -1.097 114.532 115.700 -0.117 0.000 2.556 50 S HA 0.074 4.547 4.470 0.004 0.000 0.216 50 S C 0.862 175.356 174.600 -0.176 0.000 0.970 50 S CA 0.100 58.216 58.200 -0.140 0.000 0.912 50 S CB -0.016 63.093 63.200 -0.151 0.000 0.790 50 S HN 0.380 nan 8.310 nan 0.000 0.504 51 N N -0.705 117.902 118.700 -0.155 0.000 3.067 51 N HA 0.238 4.980 4.740 0.004 0.000 0.213 51 N C 0.607 175.962 175.510 -0.259 0.000 1.522 51 N CA -0.584 52.303 53.050 -0.272 0.000 1.273 51 N CB -0.635 37.673 38.487 -0.298 0.000 0.931 51 N HN 0.210 nan 8.380 nan 0.000 0.799 52 W N 0.841 122.162 121.300 0.036 0.000 2.937 52 W HA 0.427 5.089 4.660 0.003 0.000 0.245 52 W C 1.437 177.959 176.519 0.005 0.000 1.306 52 W CA -0.088 57.270 57.345 0.023 0.000 1.470 52 W CB -0.039 29.419 29.460 -0.002 0.000 1.132 52 W HN 0.202 nan 8.180 nan 0.000 0.675 53 I N 1.704 122.379 120.570 0.176 0.000 2.162 53 I HA -0.198 3.975 4.170 0.004 0.000 0.238 53 I C -0.121 176.056 176.117 0.100 0.000 1.076 53 I CA 1.056 62.432 61.300 0.126 0.000 1.353 53 I CB -1.635 36.386 38.000 0.035 0.000 1.063 53 I HN -0.208 nan 8.210 nan 0.000 0.408 54 P HA -0.120 nan 4.420 nan 0.000 0.219 54 P C 1.961 179.259 177.300 -0.004 0.000 1.150 54 P CA 1.468 64.569 63.100 0.001 0.000 0.814 54 P CB 0.029 31.695 31.700 -0.056 0.000 0.787 55 L N 0.461 121.650 121.223 -0.056 0.000 2.056 55 L HA -0.123 4.219 4.340 0.004 0.000 0.207 55 L C 2.913 179.898 176.870 0.191 0.000 1.078 55 L CA 2.105 56.905 54.840 -0.067 0.000 0.749 55 L CB -1.128 40.688 42.059 -0.406 0.000 0.901 55 L HN 0.111 nan 8.230 nan 0.000 0.433 56 S N -1.691 114.186 115.700 0.294 0.000 2.406 56 S HA -0.149 4.323 4.470 0.004 0.000 0.228 56 S C 1.917 176.724 174.600 0.345 0.000 1.020 56 S CA 1.417 59.841 58.200 0.373 0.000 0.965 56 S CB -0.643 62.718 63.200 0.267 0.000 0.798 56 S HN 0.324 nan 8.310 nan 0.000 0.488 57 T N 2.602 117.293 114.554 0.228 0.000 2.746 57 T HA -0.105 4.247 4.350 0.004 0.000 0.267 57 T C 1.944 176.732 174.700 0.146 0.000 1.039 57 T CA 1.708 63.915 62.100 0.178 0.000 1.142 57 T CB -0.436 68.507 68.868 0.125 0.000 0.866 57 T HN 0.563 nan 8.240 nan 0.000 0.444 58 Q N 0.303 120.180 119.800 0.129 0.000 2.224 58 Q HA 0.091 4.434 4.340 0.004 0.000 0.203 58 Q C 1.996 178.076 176.000 0.134 0.000 0.970 58 Q CA 0.793 56.656 55.803 0.101 0.000 0.865 58 Q CB -0.286 28.491 28.738 0.065 0.000 0.922 58 Q HN 0.476 nan 8.270 nan 0.000 0.445 59 L N -0.870 120.485 121.223 0.220 0.000 2.599 59 L HA 0.086 4.429 4.340 0.004 0.000 0.230 59 L C 1.073 177.967 176.870 0.040 0.000 1.141 59 L CA 0.492 55.467 54.840 0.224 0.000 0.877 59 L CB -0.020 42.310 42.059 0.451 0.000 1.009 59 L HN 0.427 nan 8.230 nan 0.000 0.447 60 G N -1.448 107.376 108.800 0.040 0.000 2.144 60 G HA2 -0.279 3.684 3.960 0.004 0.000 0.218 60 G HA3 -0.279 3.684 3.960 0.004 0.000 0.218 60 G C -0.103 174.718 174.900 -0.132 0.000 0.988 60 G CA -0.491 44.559 45.100 -0.084 0.000 0.659 60 G HN 0.245 nan 8.290 nan 0.000 0.522 61 Y N 0.341 120.685 120.300 0.073 0.000 2.488 61 Y HA 0.642 5.195 4.550 0.004 0.000 0.325 61 Y C 1.015 176.957 175.900 0.070 0.000 1.204 61 Y CA -0.272 57.868 58.100 0.067 0.000 1.229 61 Y CB 1.501 40.009 38.460 0.079 0.000 1.274 61 Y HN 0.008 nan 8.280 nan 0.000 0.493 62 T N 5.080 119.779 114.554 0.242 0.000 2.781 62 T HA 0.247 4.600 4.350 0.004 0.000 0.305 62 T C -2.717 172.079 174.700 0.159 0.000 1.001 62 T CA -1.626 60.570 62.100 0.159 0.000 0.950 62 T CB 0.439 69.363 68.868 0.093 0.000 0.955 62 T HN 0.248 nan 8.240 nan 0.000 0.471 63 P HA 0.286 nan 4.420 nan 0.000 0.271 63 P C -0.719 176.694 177.300 0.189 0.000 1.220 63 P CA -0.291 62.945 63.100 0.226 0.000 0.768 63 P CB 0.341 32.233 31.700 0.321 0.000 0.848 64 c N 4.299 122.965 118.600 0.110 0.000 2.707 64 c HA 0.816 5.388 4.570 0.004 0.000 0.313 64 c C -0.476 173.667 174.090 0.088 0.000 1.209 64 c CA -0.156 56.101 56.329 -0.120 0.000 1.635 64 c CB 0.959 43.390 42.510 -0.133 0.000 2.206 64 c HN 0.851 nan 8.230 nan 0.000 0.485 65 W N 1.456 122.777 121.300 0.035 0.000 3.118 65 W HA 0.825 5.488 4.660 0.005 0.000 0.328 65 W C -1.255 175.302 176.519 0.063 0.000 1.239 65 W CA -1.269 56.109 57.345 0.057 0.000 1.176 65 W CB 0.117 29.649 29.460 0.119 0.000 1.433 65 W HN 0.760 nan 8.180 nan 0.000 0.562 66 I N 0.163 120.908 120.570 0.292 0.000 2.648 66 I HA 0.830 5.002 4.170 0.004 0.000 0.304 66 I C -0.383 175.852 176.117 0.197 0.000 1.009 66 I CA -1.117 60.288 61.300 0.175 0.000 1.114 66 I CB 2.342 40.414 38.000 0.120 0.000 1.293 66 I HN 0.418 nan 8.210 nan 0.000 0.449 67 S N 4.271 120.000 115.700 0.049 0.000 2.204 67 S HA 0.396 4.868 4.470 0.004 0.000 0.147 67 S C -2.507 171.912 174.600 -0.302 0.000 1.711 67 S CA -0.802 57.376 58.200 -0.037 0.000 1.274 67 S CB 0.328 63.559 63.200 0.052 0.000 1.257 67 S HN 0.541 nan 8.310 nan 0.000 0.404 68 P HA 0.197 nan 4.420 nan 0.000 0.267 68 P C -2.489 174.557 177.300 -0.423 0.000 1.209 68 P CA -0.890 61.734 63.100 -0.794 0.000 0.763 68 P CB -0.039 31.296 31.700 -0.608 0.000 0.816 69 P HA 0.288 nan 4.420 nan 0.000 0.286 69 P C -2.676 174.551 177.300 -0.122 0.000 1.261 69 P CA -2.170 60.781 63.100 -0.249 0.000 0.821 69 P CB 0.427 32.011 31.700 -0.194 0.000 1.013 70 P HA 0.318 nan 4.420 nan 0.000 0.300 70 P C -0.551 176.759 177.300 0.018 0.000 1.356 70 P CA -0.692 62.344 63.100 -0.108 0.000 0.823 70 P CB 0.054 31.796 31.700 0.069 0.000 0.934 71 F N 2.486 122.412 119.950 -0.040 0.000 3.027 71 F HA -0.236 4.294 4.527 0.004 0.000 0.276 71 F C 1.233 177.006 175.800 -0.045 0.000 0.967 71 F CA 0.268 58.246 58.000 -0.036 0.000 0.929 71 F CB -1.861 37.125 39.000 -0.025 0.000 0.873 71 F HN 0.304 nan 8.300 nan 0.000 0.787 72 M N -2.056 117.554 119.600 0.016 0.000 2.762 72 M HA -0.303 4.179 4.480 0.004 0.000 0.190 72 M C 0.969 177.276 176.300 0.013 0.000 0.586 72 M CA 0.980 56.277 55.300 -0.005 0.000 0.620 72 M CB -1.938 30.664 32.600 0.003 0.000 2.269 72 M HN 0.579 nan 8.290 nan 0.000 0.563 73 L N -1.721 119.529 121.223 0.044 0.000 2.529 73 L HA 0.065 4.408 4.340 0.004 0.000 0.223 73 L C 1.268 178.157 176.870 0.032 0.000 1.113 73 L CA 0.107 54.974 54.840 0.045 0.000 0.861 73 L CB -0.117 41.990 42.059 0.081 0.000 1.012 73 L HN 0.317 nan 8.230 nan 0.000 0.461 74 N N 0.238 118.949 118.700 0.018 0.000 2.379 74 N HA -0.018 4.724 4.740 0.004 0.000 0.260 74 N C -0.261 175.251 175.510 0.004 0.000 1.254 74 N CA -0.356 52.704 53.050 0.016 0.000 0.958 74 N CB 0.420 38.917 38.487 0.017 0.000 1.208 74 N HN -0.095 nan 8.380 nan 0.000 0.532 75 D N -0.403 119.998 120.400 0.002 0.000 2.772 75 D HA -0.102 4.540 4.640 0.004 0.000 0.227 75 D C 0.506 176.782 176.300 -0.040 0.000 1.114 75 D CA 0.692 54.678 54.000 -0.023 0.000 0.832 75 D CB 0.389 41.183 40.800 -0.011 0.000 1.154 75 D HN 0.455 nan 8.370 nan 0.000 0.514 76 T N 3.858 118.350 114.554 -0.104 0.000 2.803 76 T HA -0.211 4.141 4.350 0.004 0.000 0.269 76 T C 1.763 176.361 174.700 -0.170 0.000 1.052 76 T CA 1.383 63.390 62.100 -0.156 0.000 1.136 76 T CB -0.044 68.664 68.868 -0.267 0.000 0.864 76 T HN 0.541 nan 8.240 nan 0.000 0.467 77 Q N 0.210 119.900 119.800 -0.183 0.000 2.170 77 Q HA -0.044 4.299 4.340 0.004 0.000 0.203 77 Q C 2.461 178.559 176.000 0.164 0.000 0.976 77 Q CA 1.005 56.814 55.803 0.010 0.000 0.858 77 Q CB -0.256 28.528 28.738 0.076 0.000 0.907 77 Q HN 0.376 nan 8.270 nan 0.000 0.433 78 V N 1.392 121.369 119.914 0.105 0.000 2.488 78 V HA -0.175 3.948 4.120 0.004 0.000 0.246 78 V C 1.610 177.821 176.094 0.195 0.000 1.046 78 V CA 1.313 63.698 62.300 0.142 0.000 1.053 78 V CB -0.451 31.448 31.823 0.127 0.000 0.679 78 V HN 0.369 nan 8.190 nan 0.000 0.458 79 N N 0.469 119.252 118.700 0.139 0.000 2.149 79 N HA -0.149 4.593 4.740 0.004 0.000 0.188 79 N C 1.866 177.470 175.510 0.156 0.000 1.019 79 N CA 1.957 55.089 53.050 0.137 0.000 0.857 79 N CB -0.648 37.856 38.487 0.028 0.000 0.997 79 N HN 0.434 nan 8.380 nan 0.000 0.426 80 T N 1.403 116.029 114.554 0.121 0.000 2.833 80 T HA -0.073 4.279 4.350 0.004 0.000 0.269 80 T C 1.638 176.323 174.700 -0.025 0.000 1.054 80 T CA 0.923 63.091 62.100 0.114 0.000 1.135 80 T CB -0.100 68.938 68.868 0.284 0.000 0.869 80 T HN 0.385 nan 8.240 nan 0.000 0.466 81 E N 0.137 120.313 120.200 -0.039 0.000 2.085 81 E HA -0.151 4.201 4.350 0.004 0.000 0.194 81 E C 1.891 178.229 176.600 -0.436 0.000 0.994 81 E CA 1.183 57.392 56.400 -0.318 0.000 0.801 81 E CB -0.276 29.219 29.700 -0.342 0.000 0.743 81 E HN 0.599 nan 8.360 nan 0.000 0.453 82 Y N 0.345 120.503 120.300 -0.238 0.000 2.224 82 Y HA -0.213 4.340 4.550 0.004 0.000 0.289 82 Y C 2.416 178.232 175.900 -0.140 0.000 1.146 82 Y CA 1.387 59.376 58.100 -0.186 0.000 1.182 82 Y CB -0.184 38.218 38.460 -0.097 0.000 0.983 82 Y HN 0.078 nan 8.280 nan 0.000 0.524 83 M N -0.872 118.760 119.600 0.053 0.000 2.123 83 M HA -0.165 4.318 4.480 0.004 0.000 0.263 83 M C 1.923 178.205 176.300 -0.030 0.000 1.069 83 M CA 1.396 56.713 55.300 0.028 0.000 1.133 83 M CB -0.249 32.380 32.600 0.048 0.000 1.356 83 M HN 0.123 nan 8.290 nan 0.000 0.415 84 V N 1.405 121.253 119.914 -0.109 0.000 2.332 84 V HA -0.299 3.823 4.120 0.004 0.000 0.248 84 V C 2.037 178.140 176.094 0.015 0.000 1.055 84 V CA 2.308 64.553 62.300 -0.091 0.000 1.038 84 V CB -1.319 30.349 31.823 -0.258 0.000 0.651 84 V HN 0.617 nan 8.190 nan 0.000 0.450 85 N N 0.437 119.093 118.700 -0.073 0.000 2.142 85 N HA -0.125 4.617 4.740 0.004 0.000 0.186 85 N C 1.740 177.244 175.510 -0.010 0.000 1.023 85 N CA 1.526 54.548 53.050 -0.047 0.000 0.852 85 N CB -0.307 38.009 38.487 -0.284 0.000 0.998 85 N HN 0.401 nan 8.380 nan 0.000 0.424 86 A N 0.476 123.284 122.820 -0.020 0.000 1.902 86 A HA -0.056 4.266 4.320 0.004 0.000 0.217 86 A C 2.248 179.848 177.584 0.026 0.000 1.181 86 A CA 1.112 53.152 52.037 0.005 0.000 0.623 86 A CB -0.756 18.253 19.000 0.015 0.000 0.818 86 A HN 0.411 nan 8.150 nan 0.000 0.443 87 I N -0.444 120.145 120.570 0.030 0.000 2.226 87 I HA -0.217 3.956 4.170 0.004 0.000 0.245 87 I C 2.541 178.704 176.117 0.077 0.000 1.100 87 I CA 1.718 63.047 61.300 0.047 0.000 1.374 87 I CB -0.675 37.338 38.000 0.022 0.000 1.057 87 I HN 0.249 nan 8.210 nan 0.000 0.413 88 T N 0.810 115.403 114.554 0.066 0.000 2.746 88 T HA -0.153 4.200 4.350 0.004 0.000 0.267 88 T C 2.056 176.829 174.700 0.122 0.000 1.039 88 T CA 1.487 63.639 62.100 0.088 0.000 1.142 88 T CB -0.298 68.623 68.868 0.089 0.000 0.866 88 T HN 0.479 nan 8.240 nan 0.000 0.444 89 A N 1.089 123.958 122.820 0.083 0.000 1.898 89 A HA 0.091 4.413 4.320 0.004 0.000 0.216 89 A C 2.292 179.916 177.584 0.066 0.000 1.181 89 A CA 1.055 53.130 52.037 0.063 0.000 0.620 89 A CB -0.741 18.275 19.000 0.028 0.000 0.819 89 A HN 0.462 nan 8.150 nan 0.000 0.442 90 L N -2.189 119.076 121.223 0.070 0.000 2.109 90 L HA -0.135 4.208 4.340 0.004 0.000 0.207 90 L C 2.548 179.475 176.870 0.095 0.000 1.086 90 L CA 1.418 56.294 54.840 0.060 0.000 0.760 90 L CB -0.616 41.472 42.059 0.048 0.000 0.910 90 L HN 0.581 nan 8.230 nan 0.000 0.437 91 Y N 1.027 121.333 120.300 0.010 0.000 2.097 91 Y HA -0.324 4.228 4.550 0.004 0.000 0.282 91 Y C 2.511 178.418 175.900 0.011 0.000 1.152 91 Y CA 1.645 59.753 58.100 0.013 0.000 1.136 91 Y CB -0.264 38.206 38.460 0.016 0.000 0.975 91 Y HN 0.091 nan 8.280 nan 0.000 0.498 92 A N -0.127 122.754 122.820 0.102 0.000 1.930 92 A HA -0.031 4.291 4.320 0.004 0.000 0.217 92 A C 2.405 179.963 177.584 -0.043 0.000 1.175 92 A CA 1.445 53.481 52.037 -0.001 0.000 0.627 92 A CB -1.620 17.430 19.000 0.083 0.000 0.815 92 A HN 0.596 nan 8.150 nan 0.000 0.443 93 G N -0.249 108.545 108.800 -0.010 0.000 2.509 93 G HA2 -0.050 3.912 3.960 0.004 0.000 0.218 93 G HA3 -0.050 3.912 3.960 0.004 0.000 0.218 93 G C 1.478 176.356 174.900 -0.038 0.000 1.124 93 G CA 1.372 46.460 45.100 -0.019 0.000 0.776 93 G HN 0.871 nan 8.290 nan 0.000 0.547 94 S N -1.026 114.636 115.700 -0.063 0.000 2.572 94 S HA 0.437 4.909 4.470 0.004 0.000 0.228 94 S C 1.365 175.897 174.600 -0.113 0.000 0.963 94 S CA 0.650 58.808 58.200 -0.069 0.000 0.939 94 S CB 0.172 63.343 63.200 -0.048 0.000 0.804 94 S HN 1.406 nan 8.310 nan 0.000 0.480 95 G N 2.156 110.874 108.800 -0.136 0.000 2.165 95 G HA2 -0.237 3.726 3.960 0.004 0.000 0.226 95 G HA3 -0.237 3.726 3.960 0.004 0.000 0.226 95 G C 0.067 174.818 174.900 -0.248 0.000 1.035 95 G CA -0.363 44.650 45.100 -0.145 0.000 0.744 95 G HN 0.514 nan 8.290 nan 0.000 0.501 96 N N -0.776 117.659 118.700 -0.440 0.000 2.756 96 N HA -0.153 4.590 4.740 0.004 0.000 0.248 96 N C -0.380 174.582 175.510 -0.912 0.000 1.062 96 N CA 1.556 54.069 53.050 -0.895 0.000 0.696 96 N CB -1.099 37.149 38.487 -0.398 0.000 0.946 96 N HN 0.753 nan 8.380 nan 0.000 0.548 97 N N 0.854 119.125 118.700 -0.715 0.000 2.314 97 N HA 0.246 4.988 4.740 0.004 0.000 0.304 97 N C 0.174 175.675 175.510 -0.014 0.000 1.073 97 N CA -0.502 52.390 53.050 -0.263 0.000 0.822 97 N CB 1.628 40.044 38.487 -0.118 0.000 1.280 97 N HN 0.055 nan 8.380 nan 0.000 0.489 98 K N 1.058 121.572 120.400 0.190 0.000 2.380 98 K HA 0.205 4.527 4.320 0.004 0.000 0.267 98 K C -0.084 176.609 176.600 0.156 0.000 0.990 98 K CA 0.158 56.596 56.287 0.250 0.000 0.946 98 K CB 0.420 33.017 32.500 0.163 0.000 0.937 98 K HN 0.463 nan 8.250 nan 0.000 0.491 99 L N -0.262 121.047 121.223 0.142 0.000 2.409 99 L HA 0.663 5.005 4.340 0.004 0.000 0.262 99 L C -2.758 174.142 176.870 0.050 0.000 0.992 99 L CA -2.557 52.342 54.840 0.099 0.000 0.817 99 L CB 2.092 44.208 42.059 0.095 0.000 1.350 99 L HN 0.393 nan 8.230 nan 0.000 0.411 100 P HA 0.240 nan 4.420 nan 0.000 0.278 100 P C -1.013 176.234 177.300 -0.088 0.000 1.238 100 P CA -0.311 62.757 63.100 -0.055 0.000 0.794 100 P CB 1.994 33.627 31.700 -0.112 0.000 0.955 101 V N 4.242 124.101 119.914 -0.091 0.000 2.444 101 V HA 0.374 4.497 4.120 0.004 0.000 0.294 101 V C 0.193 176.208 176.094 -0.132 0.000 1.022 101 V CA -0.651 61.597 62.300 -0.086 0.000 0.850 101 V CB 1.506 33.310 31.823 -0.031 0.000 0.992 101 V HN 0.468 nan 8.190 nan 0.000 0.426 102 L N 5.790 126.909 121.223 -0.172 0.000 2.333 102 L HA 0.878 5.221 4.340 0.004 0.000 0.280 102 L C 0.146 176.960 176.870 -0.093 0.000 1.004 102 L CA 0.166 54.878 54.840 -0.214 0.000 0.820 102 L CB 2.035 43.870 42.059 -0.372 0.000 1.247 102 L HN 0.894 nan 8.230 nan 0.000 0.416 103 T N 0.396 114.987 114.554 0.061 0.000 2.887 103 T HA 0.601 4.954 4.350 0.004 0.000 0.292 103 T C -1.512 173.494 174.700 0.510 0.000 1.087 103 T CA -0.635 61.630 62.100 0.274 0.000 1.009 103 T CB 1.760 70.731 68.868 0.170 0.000 1.203 103 T HN 0.617 nan 8.240 nan 0.000 0.518 104 W N 0.959 122.439 121.300 0.301 0.000 3.129 104 W HA 0.620 5.281 4.660 0.003 0.000 0.333 104 W C 0.589 177.152 176.519 0.074 0.000 1.141 104 W CA 0.349 57.804 57.345 0.184 0.000 1.224 104 W CB 1.450 30.975 29.460 0.108 0.000 1.393 104 W HN 1.266 nan 8.180 nan 0.000 0.499 105 S N 1.765 117.204 115.700 -0.435 0.000 4.112 105 S HA -0.447 4.026 4.470 0.004 0.000 0.602 105 S C 1.548 176.006 174.600 -0.236 0.000 1.939 105 S CA 2.101 60.010 58.200 -0.486 0.000 4.230 105 S CB -1.538 61.095 63.200 -0.946 0.000 0.245 105 S HN 0.870 nan 8.310 nan 0.000 0.530 106 Q N 0.995 120.660 119.800 -0.225 0.000 2.197 106 Q HA -0.121 4.222 4.340 0.004 0.000 0.207 106 Q C 2.174 178.146 176.000 -0.046 0.000 0.984 106 Q CA 2.003 57.732 55.803 -0.124 0.000 0.869 106 Q CB -1.122 27.549 28.738 -0.111 0.000 0.906 106 Q HN 0.814 nan 8.270 nan 0.000 0.426 107 G N -0.233 108.564 108.800 -0.004 0.000 2.475 107 G HA2 -0.267 3.695 3.960 0.004 0.000 0.220 107 G HA3 -0.267 3.695 3.960 0.004 0.000 0.220 107 G C 1.216 176.169 174.900 0.089 0.000 1.125 107 G CA 0.843 45.998 45.100 0.091 0.000 0.755 107 G HN 0.532 nan 8.290 nan 0.000 0.565 108 G N 0.656 109.476 108.800 0.032 0.000 2.394 108 G HA2 -0.073 3.890 3.960 0.004 0.000 0.215 108 G HA3 -0.073 3.890 3.960 0.004 0.000 0.215 108 G C 1.707 176.685 174.900 0.131 0.000 1.165 108 G CA 0.924 46.043 45.100 0.032 0.000 0.784 108 G HN 0.418 nan 8.290 nan 0.000 0.535 109 L N 0.913 122.156 121.223 0.033 0.000 2.083 109 L HA 0.024 4.366 4.340 0.004 0.000 0.209 109 L C 2.821 179.843 176.870 0.254 0.000 1.083 109 L CA 1.363 56.307 54.840 0.173 0.000 0.752 109 L CB -0.464 41.628 42.059 0.054 0.000 0.899 109 L HN 0.069 nan 8.230 nan 0.000 0.433 110 V N 0.034 120.047 119.914 0.165 0.000 2.343 110 V HA -0.278 3.845 4.120 0.004 0.000 0.247 110 V C 2.788 179.034 176.094 0.252 0.000 1.051 110 V CA 1.622 64.035 62.300 0.188 0.000 1.036 110 V CB -1.232 30.658 31.823 0.112 0.000 0.654 110 V HN 0.619 nan 8.190 nan 0.000 0.451 111 A N -0.612 122.332 122.820 0.206 0.000 1.877 111 A HA -0.286 4.036 4.320 0.004 0.000 0.216 111 A C 2.165 179.871 177.584 0.204 0.000 1.186 111 A CA 2.136 54.279 52.037 0.176 0.000 0.620 111 A CB -0.570 18.512 19.000 0.136 0.000 0.822 111 A HN 0.516 nan 8.150 nan 0.000 0.443 112 Q N -1.208 118.748 119.800 0.261 0.000 2.167 112 Q HA -0.150 4.193 4.340 0.004 0.000 0.202 112 Q C 1.843 177.988 176.000 0.242 0.000 0.970 112 Q CA 1.529 57.451 55.803 0.198 0.000 0.855 112 Q CB -0.377 28.481 28.738 0.200 0.000 0.911 112 Q HN 0.808 nan 8.270 nan 0.000 0.438 113 W N -0.056 121.360 121.300 0.193 0.000 2.388 113 W HA -0.047 4.615 4.660 0.004 0.000 0.294 113 W C 1.554 178.293 176.519 0.367 0.000 1.212 113 W CA 1.673 59.202 57.345 0.307 0.000 1.271 113 W CB -0.490 29.175 29.460 0.341 0.000 1.126 113 W HN 0.297 nan 8.180 nan 0.000 0.535 114 G N 1.164 110.239 108.800 0.458 0.000 2.402 114 G HA2 -0.249 3.713 3.960 0.004 0.000 0.216 114 G HA3 -0.249 3.713 3.960 0.004 0.000 0.216 114 G C 1.636 176.676 174.900 0.234 0.000 1.162 114 G CA 0.970 46.271 45.100 0.336 0.000 0.777 114 G HN 0.244 nan 8.290 nan 0.000 0.539 115 L N 0.574 121.863 121.223 0.111 0.000 2.201 115 L HA -0.033 4.309 4.340 0.004 0.000 0.212 115 L C 3.056 179.869 176.870 -0.094 0.000 1.105 115 L CA 1.256 56.105 54.840 0.015 0.000 0.775 115 L CB -0.362 41.689 42.059 -0.013 0.000 0.913 115 L HN 0.163 nan 8.230 nan 0.000 0.440 116 T N -0.946 113.487 114.554 -0.201 0.000 2.851 116 T HA -0.043 4.310 4.350 0.004 0.000 0.262 116 T C 1.258 175.524 174.700 -0.724 0.000 1.043 116 T CA 1.253 63.025 62.100 -0.546 0.000 1.140 116 T CB -0.115 68.243 68.868 -0.849 0.000 0.872 116 T HN 0.129 nan 8.240 nan 0.000 0.446 117 F N -0.506 119.287 119.950 -0.262 0.000 2.731 117 F HA 0.414 4.944 4.527 0.004 0.000 0.298 117 F C -0.012 175.463 175.800 -0.541 0.000 1.106 117 F CA -0.707 57.031 58.000 -0.437 0.000 1.329 117 F CB 0.324 38.945 39.000 -0.632 0.000 1.100 117 F HN 0.020 nan 8.300 nan 0.000 0.592 118 F N 0.783 120.675 119.950 -0.097 0.000 2.453 118 F HA 0.396 4.925 4.527 0.004 0.000 0.358 118 F C -1.875 173.870 175.800 -0.092 0.000 1.129 118 F CA -2.924 55.023 58.000 -0.088 0.000 1.200 118 F CB 0.496 39.484 39.000 -0.019 0.000 1.431 118 F HN -0.199 nan 8.300 nan 0.000 0.503 119 P HA -0.239 nan 4.420 nan 0.000 0.217 119 P C 1.803 179.086 177.300 -0.030 0.000 1.148 119 P CA 1.870 64.943 63.100 -0.045 0.000 0.834 119 P CB 0.165 31.818 31.700 -0.078 0.000 0.783 120 S N 0.050 115.744 115.700 -0.010 0.000 2.382 120 S HA -0.171 4.302 4.470 0.004 0.000 0.228 120 S C 1.889 176.448 174.600 -0.069 0.000 1.027 120 S CA 1.370 59.546 58.200 -0.039 0.000 0.991 120 S CB -1.708 61.476 63.200 -0.027 0.000 0.823 120 S HN 0.336 nan 8.310 nan 0.000 0.469 121 I N -0.891 119.663 120.570 -0.026 0.000 3.111 121 I HA 0.118 4.291 4.170 0.004 0.000 0.272 121 I C 2.324 178.399 176.117 -0.069 0.000 1.268 121 I CA 0.251 61.516 61.300 -0.060 0.000 1.467 121 I CB -0.334 37.661 38.000 -0.009 0.000 1.087 121 I HN 0.071 nan 8.210 nan 0.000 0.467 122 R N 1.805 122.272 120.500 -0.055 0.000 2.152 122 R HA -0.077 4.265 4.340 0.004 0.000 0.232 122 R C 2.187 178.448 176.300 -0.065 0.000 1.117 122 R CA 1.652 57.719 56.100 -0.054 0.000 0.981 122 R CB -0.424 29.843 30.300 -0.054 0.000 0.870 122 R HN 0.638 nan 8.270 nan 0.000 0.451 123 S N -0.080 115.563 115.700 -0.095 0.000 2.575 123 S HA 0.134 4.607 4.470 0.004 0.000 0.215 123 S C 1.241 175.753 174.600 -0.147 0.000 0.966 123 S CA -0.067 58.076 58.200 -0.094 0.000 0.911 123 S CB 0.346 63.490 63.200 -0.092 0.000 0.780 123 S HN 0.217 nan 8.310 nan 0.000 0.514 124 K N 0.542 120.820 120.400 -0.204 0.000 2.391 124 K HA 0.295 4.618 4.320 0.004 0.000 0.197 124 K C -0.509 176.081 176.600 -0.018 0.000 1.087 124 K CA 0.065 56.193 56.287 -0.266 0.000 1.012 124 K CB 0.897 33.087 32.500 -0.517 0.000 0.925 124 K HN 0.196 nan 8.250 nan 0.000 0.547 125 V N 2.580 122.481 119.914 -0.022 0.000 2.385 125 V HA -0.005 4.118 4.120 0.004 0.000 0.269 125 V C 0.704 176.808 176.094 0.016 0.000 1.043 125 V CA 0.010 62.315 62.300 0.008 0.000 0.906 125 V CB 1.247 33.066 31.823 -0.007 0.000 0.995 125 V HN 0.121 nan 8.190 nan 0.000 0.467 126 D N 3.989 124.409 120.400 0.034 0.000 2.097 126 D HA -0.031 4.612 4.640 0.004 0.000 0.197 126 D C 0.955 177.258 176.300 0.006 0.000 0.984 126 D CA 1.307 55.326 54.000 0.032 0.000 0.826 126 D CB 0.389 41.220 40.800 0.052 0.000 0.973 126 D HN 0.742 nan 8.370 nan 0.000 0.460 127 R N -1.736 118.757 120.500 -0.011 0.000 2.728 127 R HA 0.466 4.808 4.340 0.004 0.000 0.274 127 R C -2.080 174.187 176.300 -0.056 0.000 1.030 127 R CA -0.959 55.120 56.100 -0.034 0.000 0.876 127 R CB 0.444 30.723 30.300 -0.036 0.000 1.259 127 R HN 0.053 nan 8.270 nan 0.000 0.468 128 L N 1.575 122.756 121.223 -0.070 0.000 2.349 128 L HA 0.550 4.892 4.340 0.004 0.000 0.278 128 L C -1.305 175.482 176.870 -0.139 0.000 0.996 128 L CA -0.758 54.033 54.840 -0.083 0.000 0.825 128 L CB 1.897 43.932 42.059 -0.041 0.000 1.243 128 L HN 0.833 nan 8.230 nan 0.000 0.412 129 M N 5.807 125.281 119.600 -0.210 0.000 2.036 129 M HA 0.743 5.225 4.480 0.004 0.000 0.337 129 M C -0.975 175.066 176.300 -0.432 0.000 1.012 129 M CA -0.360 54.717 55.300 -0.373 0.000 0.962 129 M CB 0.884 33.211 32.600 -0.455 0.000 1.423 129 M HN 0.672 nan 8.290 nan 0.000 0.405 130 A N 4.796 127.398 122.820 -0.364 0.000 2.271 130 A HA 0.750 5.073 4.320 0.004 0.000 0.317 130 A C -1.406 175.995 177.584 -0.304 0.000 1.245 130 A CA -0.420 51.488 52.037 -0.215 0.000 0.857 130 A CB 0.125 19.113 19.000 -0.020 0.000 1.175 130 A HN 0.717 nan 8.150 nan 0.000 0.512 131 F N 2.071 122.077 119.950 0.093 0.000 2.404 131 F HA 0.513 5.042 4.527 0.003 0.000 0.354 131 F C 1.127 177.062 175.800 0.224 0.000 1.122 131 F CA 0.451 58.553 58.000 0.170 0.000 1.080 131 F CB 1.589 40.704 39.000 0.191 0.000 1.131 131 F HN 0.995 nan 8.300 nan 0.000 0.471 132 A N 3.132 126.157 122.820 0.341 0.000 2.791 132 A HA -0.167 4.155 4.320 0.004 0.000 0.292 132 A C -2.517 175.092 177.584 0.042 0.000 1.487 132 A CA -0.315 51.862 52.037 0.234 0.000 0.760 132 A CB -2.218 16.916 19.000 0.224 0.000 1.031 132 A HN 0.362 nan 8.150 nan 0.000 0.503 133 P HA 0.334 nan 4.420 nan 0.000 0.275 133 P C -0.620 176.381 177.300 -0.498 0.000 1.227 133 P CA 0.254 63.099 63.100 -0.425 0.000 0.781 133 P CB 0.757 32.004 31.700 -0.755 0.000 0.906 134 D N 2.246 122.380 120.400 -0.443 0.000 2.683 134 D HA 0.056 4.699 4.640 0.004 0.000 0.309 134 D C 0.407 176.585 176.300 -0.204 0.000 1.238 134 D CA -0.713 53.124 54.000 -0.272 0.000 0.936 134 D CB -0.415 40.293 40.800 -0.153 0.000 1.001 134 D HN 0.177 nan 8.370 nan 0.000 0.505 135 Y N 1.149 121.445 120.300 -0.006 0.000 2.224 135 Y HA -0.074 4.478 4.550 0.004 0.000 0.289 135 Y C 2.000 177.926 175.900 0.043 0.000 1.146 135 Y CA 0.906 59.024 58.100 0.029 0.000 1.182 135 Y CB -0.132 38.335 38.460 0.012 0.000 0.983 135 Y HN 0.111 nan 8.280 nan 0.000 0.524 136 K N -0.016 120.472 120.400 0.146 0.000 2.397 136 K HA 0.301 4.623 4.320 0.004 0.000 0.202 136 K C 0.957 177.587 176.600 0.050 0.000 1.022 136 K CA 0.431 56.779 56.287 0.101 0.000 1.141 136 K CB 0.139 32.685 32.500 0.076 0.000 0.857 136 K HN 0.378 nan 8.250 nan 0.000 0.514 137 G N 1.126 109.938 108.800 0.019 0.000 2.598 137 G HA2 -0.282 3.681 3.960 0.004 0.000 0.244 137 G HA3 -0.282 3.681 3.960 0.004 0.000 0.244 137 G C -0.441 174.433 174.900 -0.043 0.000 1.302 137 G CA -0.062 45.026 45.100 -0.019 0.000 0.903 137 G HN 0.212 nan 8.290 nan 0.000 0.575 138 T N -1.561 112.959 114.554 -0.057 0.000 2.933 138 T HA 0.574 4.927 4.350 0.004 0.000 0.305 138 T C 1.403 176.065 174.700 -0.064 0.000 1.092 138 T CA 0.708 62.767 62.100 -0.068 0.000 1.008 138 T CB 1.431 70.235 68.868 -0.106 0.000 1.102 138 T HN 2.016 nan 8.240 nan 0.000 0.469 139 V N 3.816 123.700 119.914 -0.050 0.000 3.217 139 V HA 0.185 4.308 4.120 0.004 0.000 0.264 139 V C 1.982 178.035 176.094 -0.067 0.000 1.135 139 V CA 0.990 63.261 62.300 -0.048 0.000 1.142 139 V CB -1.035 30.770 31.823 -0.029 0.000 0.754 139 V HN 0.829 nan 8.190 nan 0.000 0.484 140 L N 0.611 121.786 121.223 -0.079 0.000 2.395 140 L HA 0.172 4.515 4.340 0.004 0.000 0.218 140 L C 2.749 179.550 176.870 -0.116 0.000 1.130 140 L CA 1.033 55.820 54.840 -0.089 0.000 0.826 140 L CB -0.629 41.376 42.059 -0.089 0.000 0.941 140 L HN 0.417 nan 8.230 nan 0.000 0.451 141 A N 0.315 123.052 122.820 -0.138 0.000 2.123 141 A HA 0.093 4.416 4.320 0.004 0.000 0.214 141 A C 2.356 179.803 177.584 -0.229 0.000 1.152 141 A CA 0.911 52.836 52.037 -0.187 0.000 0.728 141 A CB -0.684 18.196 19.000 -0.201 0.000 0.814 141 A HN 0.386 nan 8.150 nan 0.000 0.464 142 G N 1.269 109.962 108.800 -0.179 0.000 2.553 142 G HA2 -0.249 3.713 3.960 0.004 0.000 0.218 142 G HA3 -0.249 3.713 3.960 0.004 0.000 0.218 142 G C -0.184 174.603 174.900 -0.189 0.000 1.195 142 G CA 1.469 46.462 45.100 -0.179 0.000 0.779 142 G HN 0.493 nan 8.290 nan 0.000 0.577 143 P HA -0.056 nan 4.420 nan 0.000 0.216 143 P C 2.053 179.267 177.300 -0.143 0.000 1.150 143 P CA 0.788 63.819 63.100 -0.115 0.000 0.837 143 P CB -0.147 31.501 31.700 -0.087 0.000 0.786 144 L N -0.838 120.275 121.223 -0.183 0.000 2.093 144 L HA -0.157 4.186 4.340 0.004 0.000 0.208 144 L C 1.922 178.619 176.870 -0.289 0.000 1.085 144 L CA 1.412 56.133 54.840 -0.198 0.000 0.755 144 L CB -1.043 40.895 42.059 -0.202 0.000 0.904 144 L HN -0.015 nan 8.230 nan 0.000 0.435 145 D N 0.678 120.784 120.400 -0.489 0.000 2.117 145 D HA -0.147 4.495 4.640 0.004 0.000 0.197 145 D C 2.270 178.372 176.300 -0.331 0.000 0.987 145 D CA 1.538 55.017 54.000 -0.869 0.000 0.829 145 D CB -0.042 39.915 40.800 -1.405 0.000 0.961 145 D HN 0.289 nan 8.370 nan 0.000 0.460 146 A N 0.474 123.182 122.820 -0.187 0.000 1.972 146 A HA -0.080 4.242 4.320 0.004 0.000 0.219 146 A C 2.182 179.771 177.584 0.008 0.000 1.169 146 A CA 0.811 52.829 52.037 -0.031 0.000 0.635 146 A CB -0.560 18.417 19.000 -0.038 0.000 0.810 146 A HN 0.234 nan 8.150 nan 0.000 0.446 147 L N -1.696 119.511 121.223 -0.027 0.000 2.592 147 L HA 0.261 4.604 4.340 0.004 0.000 0.227 147 L C 1.426 178.316 176.870 0.033 0.000 1.127 147 L CA 0.344 55.183 54.840 -0.001 0.000 0.884 147 L CB -0.209 41.835 42.059 -0.025 0.000 1.065 147 L HN 0.508 nan 8.230 nan 0.000 0.457 148 A N 0.193 123.058 122.820 0.074 0.000 2.869 148 A HA -0.167 4.156 4.320 0.004 0.000 0.280 148 A C 0.967 178.613 177.584 0.104 0.000 1.458 148 A CA 0.867 53.002 52.037 0.163 0.000 0.776 148 A CB -2.181 16.910 19.000 0.152 0.000 1.028 148 A HN 0.403 nan 8.150 nan 0.000 0.547 149 V N -3.125 116.807 119.914 0.030 0.000 3.214 149 V HA 0.553 4.675 4.120 0.004 0.000 0.330 149 V C 0.540 176.629 176.094 -0.009 0.000 1.403 149 V CA 0.479 62.785 62.300 0.009 0.000 1.143 149 V CB 0.369 32.179 31.823 -0.022 0.000 1.098 149 V HN 0.713 nan 8.190 nan 0.000 0.463 150 S N 2.061 117.761 115.700 0.001 0.000 2.462 150 S HA 0.831 5.304 4.470 0.004 0.000 0.294 150 S C 0.572 175.265 174.600 0.156 0.000 1.144 150 S CA 0.098 58.270 58.200 -0.046 0.000 1.088 150 S CB 1.522 64.477 63.200 -0.407 0.000 1.009 150 S HN 0.899 nan 8.310 nan 0.000 0.484 151 A N 4.478 127.357 122.820 0.099 0.000 2.386 151 A HA 0.408 4.731 4.320 0.004 0.000 0.246 151 A C -1.488 176.228 177.584 0.221 0.000 1.089 151 A CA -1.091 51.025 52.037 0.131 0.000 0.790 151 A CB -0.579 18.459 19.000 0.064 0.000 1.042 151 A HN 0.532 nan 8.150 nan 0.000 0.497 152 P HA -0.220 nan 4.420 nan 0.000 0.216 152 P C 1.730 179.108 177.300 0.130 0.000 1.157 152 P CA 2.564 65.743 63.100 0.131 0.000 0.880 152 P CB -0.041 31.684 31.700 0.043 0.000 0.791 153 S N -1.697 114.041 115.700 0.065 0.000 2.453 153 S HA -0.069 4.403 4.470 0.004 0.000 0.231 153 S C 1.893 176.503 174.600 0.016 0.000 1.005 153 S CA 0.976 59.187 58.200 0.017 0.000 0.949 153 S CB -1.533 61.657 63.200 -0.017 0.000 0.774 153 S HN -0.049 nan 8.310 nan 0.000 0.510 154 V N -0.077 119.855 119.914 0.030 0.000 2.453 154 V HA -0.036 4.086 4.120 0.004 0.000 0.247 154 V C 2.165 178.229 176.094 -0.049 0.000 1.048 154 V CA 1.304 63.577 62.300 -0.046 0.000 1.049 154 V CB -1.030 30.735 31.823 -0.097 0.000 0.672 154 V HN 0.562 nan 8.190 nan 0.000 0.457 155 W N 0.521 121.791 121.300 -0.050 0.000 2.358 155 W HA -0.172 4.491 4.660 0.005 0.000 0.303 155 W C 2.688 179.179 176.519 -0.047 0.000 1.208 155 W CA 1.578 58.898 57.345 -0.042 0.000 1.274 155 W CB -0.303 29.135 29.460 -0.037 0.000 1.138 155 W HN 0.227 nan 8.180 nan 0.000 0.515 156 Q N -0.528 119.378 119.800 0.177 0.000 2.297 156 Q HA -0.158 4.184 4.340 0.004 0.000 0.204 156 Q C 1.555 177.564 176.000 0.015 0.000 0.962 156 Q CA 0.931 56.770 55.803 0.061 0.000 0.879 156 Q CB -0.274 28.446 28.738 -0.029 0.000 0.947 156 Q HN 0.438 nan 8.270 nan 0.000 0.462 157 Q N 0.155 119.950 119.800 -0.008 0.000 2.247 157 Q HA 0.093 4.436 4.340 0.004 0.000 0.205 157 Q C -0.422 175.550 176.000 -0.046 0.000 0.896 157 Q CA 0.050 55.831 55.803 -0.038 0.000 0.950 157 Q CB 0.762 29.457 28.738 -0.072 0.000 1.054 157 Q HN 0.092 nan 8.270 nan 0.000 0.482 158 T N 1.260 115.796 114.554 -0.030 0.000 2.806 158 T HA 0.144 4.496 4.350 0.004 0.000 0.290 158 T C 0.206 174.903 174.700 -0.005 0.000 0.966 158 T CA -0.294 61.777 62.100 -0.049 0.000 1.060 158 T CB 1.362 70.178 68.868 -0.086 0.000 0.927 158 T HN 0.010 nan 8.240 nan 0.000 0.485 159 T N 3.050 117.596 114.554 -0.012 0.000 2.871 159 T HA 0.362 4.715 4.350 0.004 0.000 0.296 159 T C 1.491 176.210 174.700 0.031 0.000 0.998 159 T CA 1.086 63.194 62.100 0.014 0.000 1.162 159 T CB 0.120 68.991 68.868 0.005 0.000 0.947 159 T HN 1.003 nan 8.240 nan 0.000 0.536 160 G N 2.818 111.651 108.800 0.055 0.000 2.175 160 G HA2 -0.280 3.683 3.960 0.004 0.000 0.244 160 G HA3 -0.280 3.683 3.960 0.004 0.000 0.244 160 G C 0.411 175.362 174.900 0.086 0.000 0.982 160 G CA 0.088 45.228 45.100 0.067 0.000 0.641 160 G HN 1.176 nan 8.290 nan 0.000 0.527 161 S N 0.043 115.798 115.700 0.092 0.000 2.589 161 S HA 0.663 5.136 4.470 0.004 0.000 0.265 161 S C 1.823 176.492 174.600 0.116 0.000 1.342 161 S CA 0.564 58.831 58.200 0.113 0.000 1.005 161 S CB 1.647 64.913 63.200 0.110 0.000 0.909 161 S HN 1.716 nan 8.310 nan 0.000 0.555 162 A N 1.305 124.191 122.820 0.110 0.000 1.933 162 A HA -0.013 4.310 4.320 0.004 0.000 0.218 162 A C 2.041 179.720 177.584 0.158 0.000 1.175 162 A CA 1.423 53.529 52.037 0.116 0.000 0.628 162 A CB -0.932 18.116 19.000 0.080 0.000 0.814 162 A HN 0.938 nan 8.150 nan 0.000 0.444 163 L N 0.054 121.348 121.223 0.119 0.000 2.027 163 L HA -0.144 4.199 4.340 0.004 0.000 0.206 163 L C 2.876 179.916 176.870 0.283 0.000 1.074 163 L CA 2.437 57.352 54.840 0.125 0.000 0.745 163 L CB -0.487 41.500 42.059 -0.120 0.000 0.898 163 L HN 0.576 nan 8.230 nan 0.000 0.433 164 T N -4.841 109.831 114.554 0.196 0.000 2.867 164 T HA -0.148 4.204 4.350 0.004 0.000 0.268 164 T C 1.714 176.555 174.700 0.235 0.000 1.057 164 T CA 1.558 63.791 62.100 0.223 0.000 1.136 164 T CB -0.952 68.004 68.868 0.146 0.000 0.874 164 T HN 0.333 nan 8.240 nan 0.000 0.466 165 T N 2.135 116.814 114.554 0.207 0.000 2.746 165 T HA 0.113 4.466 4.350 0.004 0.000 0.267 165 T C 2.472 177.320 174.700 0.247 0.000 1.039 165 T CA 1.203 63.419 62.100 0.194 0.000 1.142 165 T CB -0.738 68.227 68.868 0.162 0.000 0.866 165 T HN 0.604 nan 8.240 nan 0.000 0.444 166 A N 1.157 124.175 122.820 0.330 0.000 1.898 166 A HA 0.033 4.356 4.320 0.004 0.000 0.216 166 A C 2.230 180.011 177.584 0.329 0.000 1.181 166 A CA 1.117 53.397 52.037 0.405 0.000 0.620 166 A CB -0.759 18.547 19.000 0.510 0.000 0.819 166 A HN 0.398 nan 8.150 nan 0.000 0.442 167 L N 0.016 121.490 121.223 0.419 0.000 2.017 167 L HA -0.131 4.212 4.340 0.004 0.000 0.208 167 L C 2.496 179.409 176.870 0.071 0.000 1.073 167 L CA 2.505 57.498 54.840 0.256 0.000 0.745 167 L CB -0.581 41.745 42.059 0.445 0.000 0.894 167 L HN 0.497 nan 8.230 nan 0.000 0.432 168 R N -0.694 119.887 120.500 0.134 0.000 2.073 168 R HA -0.175 4.167 4.340 0.004 0.000 0.234 168 R C 1.960 178.294 176.300 0.057 0.000 1.134 168 R CA 1.822 57.980 56.100 0.096 0.000 0.952 168 R CB -0.321 30.055 30.300 0.128 0.000 0.850 168 R HN 0.424 nan 8.270 nan 0.000 0.433 169 N N 0.372 119.131 118.700 0.098 0.000 2.381 169 N HA -0.095 4.647 4.740 0.004 0.000 0.182 169 N C 1.093 176.619 175.510 0.027 0.000 1.025 169 N CA 1.272 54.402 53.050 0.133 0.000 0.888 169 N CB -0.046 38.601 38.487 0.267 0.000 0.965 169 N HN 0.361 nan 8.380 nan 0.000 0.438 170 A N -0.356 122.291 122.820 -0.288 0.000 2.251 170 A HA 0.429 4.751 4.320 0.004 0.000 0.209 170 A C 1.401 178.722 177.584 -0.439 0.000 1.187 170 A CA 0.675 52.256 52.037 -0.761 0.000 0.823 170 A CB -0.236 17.973 19.000 -1.318 0.000 0.846 170 A HN 0.273 nan 8.150 nan 0.000 0.486 171 G N -2.003 106.662 108.800 -0.225 0.000 2.132 171 G HA2 -0.127 3.836 3.960 0.004 0.000 0.234 171 G HA3 -0.127 3.836 3.960 0.004 0.000 0.234 171 G C 1.002 175.806 174.900 -0.159 0.000 0.989 171 G CA 0.309 45.318 45.100 -0.152 0.000 0.676 171 G HN 1.253 nan 8.290 nan 0.000 0.522 172 G N -0.278 108.412 108.800 -0.183 0.000 2.920 172 G HA2 0.314 4.277 3.960 0.004 0.000 0.208 172 G HA3 0.314 4.277 3.960 0.004 0.000 0.208 172 G C 1.358 176.192 174.900 -0.110 0.000 1.159 172 G CA 0.684 45.682 45.100 -0.170 0.000 0.784 172 G HN 0.591 nan 8.290 nan 0.000 0.535 173 L N 0.883 122.093 121.223 -0.022 0.000 2.611 173 L HA 0.170 4.512 4.340 0.004 0.000 0.229 173 L C 0.451 177.369 176.870 0.080 0.000 1.137 173 L CA 0.151 54.995 54.840 0.006 0.000 0.901 173 L CB 0.060 42.199 42.059 0.132 0.000 1.098 173 L HN 0.009 nan 8.230 nan 0.000 0.456 174 T N -0.064 114.528 114.554 0.063 0.000 2.888 174 T HA 0.273 4.625 4.350 0.004 0.000 0.284 174 T C -0.202 174.465 174.700 -0.056 0.000 1.017 174 T CA -0.576 61.580 62.100 0.094 0.000 1.022 174 T CB 1.758 70.681 68.868 0.091 0.000 1.013 174 T HN 0.182 nan 8.240 nan 0.000 0.465 175 Q N 2.166 121.928 119.800 -0.063 0.000 2.364 175 Q HA 0.320 4.663 4.340 0.004 0.000 0.267 175 Q C 0.026 175.978 176.000 -0.080 0.000 0.999 175 Q CA 0.050 55.791 55.803 -0.103 0.000 0.886 175 Q CB 0.454 29.136 28.738 -0.093 0.000 1.243 175 Q HN 0.682 nan 8.270 nan 0.000 0.415 176 I N 1.941 122.457 120.570 -0.090 0.000 3.039 176 I HA 0.071 4.243 4.170 0.004 0.000 0.270 176 I C 0.479 176.560 176.117 -0.060 0.000 1.150 176 I CA 0.117 61.370 61.300 -0.079 0.000 1.448 176 I CB 1.027 38.971 38.000 -0.093 0.000 1.197 176 I HN 0.680 nan 8.210 nan 0.000 0.450 177 V N -2.516 117.364 119.914 -0.056 0.000 3.019 177 V HA 0.569 4.691 4.120 0.004 0.000 0.317 177 V C -2.757 173.309 176.094 -0.046 0.000 1.094 177 V CA -2.714 59.560 62.300 -0.043 0.000 1.000 177 V CB 0.847 32.649 31.823 -0.035 0.000 1.060 177 V HN -0.132 nan 8.190 nan 0.000 0.443 178 P HA 0.204 nan 4.420 nan 0.000 0.257 178 P C -0.461 176.806 177.300 -0.054 0.000 1.189 178 P CA 0.903 63.978 63.100 -0.040 0.000 0.780 178 P CB -0.079 31.604 31.700 -0.028 0.000 0.772 179 T N 2.752 117.267 114.554 -0.066 0.000 2.861 179 T HA 0.477 4.830 4.350 0.004 0.000 0.287 179 T C -0.288 174.359 174.700 -0.088 0.000 1.003 179 T CA -0.468 61.585 62.100 -0.079 0.000 0.977 179 T CB 1.219 70.036 68.868 -0.084 0.000 0.996 179 T HN 0.062 nan 8.240 nan 0.000 0.448 180 T N 3.995 118.483 114.554 -0.111 0.000 2.786 180 T HA 0.438 4.791 4.350 0.004 0.000 0.283 180 T C -0.363 174.254 174.700 -0.139 0.000 0.992 180 T CA -0.899 61.127 62.100 -0.122 0.000 0.954 180 T CB 0.502 69.276 68.868 -0.157 0.000 0.934 180 T HN 0.387 nan 8.240 nan 0.000 0.440 181 N N 3.539 122.204 118.700 -0.058 0.000 2.511 181 N HA 0.260 5.002 4.740 0.004 0.000 0.249 181 N C -1.167 174.427 175.510 0.139 0.000 0.971 181 N CA -0.590 52.472 53.050 0.020 0.000 0.938 181 N CB 1.568 40.108 38.487 0.088 0.000 1.131 181 N HN 0.439 nan 8.380 nan 0.000 0.505 182 L N 4.740 125.997 121.223 0.056 0.000 2.264 182 L HA 0.434 4.777 4.340 0.004 0.000 0.289 182 L C -1.135 175.980 176.870 0.409 0.000 1.044 182 L CA -0.315 54.636 54.840 0.186 0.000 0.807 182 L CB -0.223 41.899 42.059 0.106 0.000 1.192 182 L HN 0.515 nan 8.230 nan 0.000 0.425 183 Y N 2.177 122.592 120.300 0.192 0.000 2.728 183 Y HA 0.714 5.267 4.550 0.005 0.000 0.330 183 Y C -1.034 175.003 175.900 0.227 0.000 1.234 183 Y CA -1.433 56.793 58.100 0.209 0.000 1.070 183 Y CB 1.212 39.768 38.460 0.160 0.000 1.300 183 Y HN 0.453 nan 8.280 nan 0.000 0.467 184 S N -0.278 115.595 115.700 0.289 0.000 2.538 184 S HA 0.677 5.149 4.470 0.004 0.000 0.288 184 S C 0.400 175.112 174.600 0.186 0.000 1.108 184 S CA -0.160 58.135 58.200 0.158 0.000 0.971 184 S CB 1.436 64.739 63.200 0.171 0.000 1.041 184 S HN 1.350 nan 8.310 nan 0.000 0.483 185 A N 2.603 125.487 122.820 0.106 0.000 2.121 185 A HA 0.067 4.390 4.320 0.004 0.000 0.218 185 A C 1.625 179.270 177.584 0.102 0.000 1.154 185 A CA 1.655 53.765 52.037 0.121 0.000 0.679 185 A CB -0.856 18.191 19.000 0.078 0.000 0.795 185 A HN 1.126 nan 8.150 nan 0.000 0.458 186 T N -2.311 112.294 114.554 0.085 0.000 3.264 186 T HA 0.171 4.523 4.350 0.004 0.000 0.257 186 T C -0.080 174.666 174.700 0.076 0.000 0.976 186 T CA -0.272 61.862 62.100 0.058 0.000 0.908 186 T CB -0.293 68.586 68.868 0.018 0.000 1.082 186 T HN 0.222 nan 8.240 nan 0.000 0.567 187 D N 2.891 123.363 120.400 0.119 0.000 2.371 187 D HA -0.012 4.631 4.640 0.004 0.000 0.256 187 D C 1.281 177.625 176.300 0.074 0.000 1.193 187 D CA -0.065 54.021 54.000 0.144 0.000 0.881 187 D CB 1.069 41.993 40.800 0.207 0.000 1.143 187 D HN 0.561 nan 8.370 nan 0.000 0.473 188 E N 4.623 124.857 120.200 0.057 0.000 2.481 188 E HA -0.089 4.263 4.350 0.004 0.000 0.195 188 E C 1.008 177.577 176.600 -0.053 0.000 1.047 188 E CA 0.292 56.695 56.400 0.006 0.000 0.867 188 E CB 0.247 29.954 29.700 0.011 0.000 0.858 188 E HN 0.438 nan 8.360 nan 0.000 0.513 189 I N 0.827 121.326 120.570 -0.118 0.000 3.300 189 I HA 0.100 4.272 4.170 0.004 0.000 0.279 189 I C 0.798 176.770 176.117 -0.243 0.000 1.172 189 I CA 0.262 61.401 61.300 -0.268 0.000 1.431 189 I CB 0.229 37.857 38.000 -0.621 0.000 1.240 189 I HN -0.161 nan 8.210 nan 0.000 0.453 190 V N 3.716 123.523 119.914 -0.179 0.000 2.384 190 V HA 0.472 4.594 4.120 0.004 0.000 0.287 190 V C -0.331 175.753 176.094 -0.017 0.000 1.020 190 V CA -0.443 61.799 62.300 -0.096 0.000 0.850 190 V CB 1.632 33.427 31.823 -0.046 0.000 0.987 190 V HN 0.265 nan 8.190 nan 0.000 0.436 191 Q N 4.595 124.380 119.800 -0.025 0.000 2.416 191 Q HA 0.506 4.849 4.340 0.004 0.000 0.281 191 Q C -2.899 173.098 176.000 -0.003 0.000 1.067 191 Q CA -1.958 53.848 55.803 0.004 0.000 0.809 191 Q CB 3.111 31.849 28.738 0.002 0.000 1.418 191 Q HN 0.376 nan 8.270 nan 0.000 0.411 192 P HA 0.271 nan 4.420 nan 0.000 0.278 192 P C -0.173 177.165 177.300 0.063 0.000 1.238 192 P CA -0.123 62.998 63.100 0.035 0.000 0.794 192 P CB 0.846 32.564 31.700 0.030 0.000 0.955 193 Q N 1.118 120.987 119.800 0.115 0.000 1.985 193 Q HA 0.101 4.443 4.340 0.004 0.000 0.199 193 Q C 0.889 177.043 176.000 0.257 0.000 0.776 193 Q CA 0.142 56.083 55.803 0.231 0.000 0.988 193 Q CB 0.647 29.553 28.738 0.280 0.000 1.224 193 Q HN 0.397 nan 8.270 nan 0.000 0.432 194 V N -2.422 117.584 119.914 0.154 0.000 3.471 194 V HA 0.101 4.224 4.120 0.004 0.000 0.258 194 V C 1.838 177.993 176.094 0.101 0.000 1.192 194 V CA 1.247 63.616 62.300 0.115 0.000 1.116 194 V CB 0.183 32.051 31.823 0.074 0.000 0.792 194 V HN 0.205 nan 8.190 nan 0.000 0.459 195 S N 0.278 116.041 115.700 0.105 0.000 2.527 195 S HA -0.023 4.449 4.470 0.004 0.000 0.222 195 S C 1.261 175.915 174.600 0.091 0.000 0.985 195 S CA 0.627 58.872 58.200 0.075 0.000 0.921 195 S CB -1.113 62.113 63.200 0.043 0.000 0.772 195 S HN 0.848 nan 8.310 nan 0.000 0.529 196 N N 1.152 119.945 118.700 0.155 0.000 2.727 196 N HA -0.221 4.521 4.740 0.004 0.000 0.249 196 N C -0.251 175.355 175.510 0.159 0.000 1.048 196 N CA 0.600 53.761 53.050 0.184 0.000 0.714 196 N CB -1.195 37.357 38.487 0.108 0.000 0.959 196 N HN 0.827 nan 8.380 nan 0.000 0.544 197 S N -2.180 113.567 115.700 0.080 0.000 2.752 197 S HA 0.549 5.021 4.470 0.004 0.000 0.284 197 S C -2.567 171.665 174.600 -0.613 0.000 1.189 197 S CA -0.866 57.227 58.200 -0.179 0.000 0.835 197 S CB 1.884 65.020 63.200 -0.107 0.000 1.192 197 S HN -0.156 nan 8.310 nan 0.000 0.506 198 P HA 0.039 nan 4.420 nan 0.000 0.223 198 P C 1.259 178.314 177.300 -0.408 0.000 1.144 198 P CA 0.912 63.360 63.100 -1.086 0.000 0.783 198 P CB -0.151 31.178 31.700 -0.618 0.000 0.771 199 L N -1.547 119.541 121.223 -0.224 0.000 2.275 199 L HA -0.074 4.268 4.340 0.004 0.000 0.215 199 L C 0.566 177.410 176.870 -0.043 0.000 1.119 199 L CA 0.681 55.470 54.840 -0.084 0.000 0.790 199 L CB -0.828 41.207 42.059 -0.039 0.000 0.919 199 L HN -0.003 nan 8.230 nan 0.000 0.443 200 D N -0.740 119.640 120.400 -0.033 0.000 2.399 200 D HA -0.057 4.586 4.640 0.004 0.000 0.241 200 D C 1.095 177.374 176.300 -0.036 0.000 1.133 200 D CA 0.217 54.224 54.000 0.011 0.000 0.890 200 D CB 1.547 42.411 40.800 0.106 0.000 1.201 200 D HN -0.179 nan 8.370 nan 0.000 0.432 201 S N 0.454 116.116 115.700 -0.062 0.000 2.428 201 S HA -0.103 4.370 4.470 0.004 0.000 0.230 201 S C 1.512 176.067 174.600 -0.076 0.000 1.014 201 S CA 0.785 58.957 58.200 -0.047 0.000 0.957 201 S CB 0.131 63.297 63.200 -0.056 0.000 0.784 201 S HN 0.350 nan 8.310 nan 0.000 0.499 202 S N 0.070 115.585 115.700 -0.307 0.000 2.593 202 S HA 0.235 4.708 4.470 0.004 0.000 0.217 202 S C -0.114 174.436 174.600 -0.083 0.000 0.966 202 S CA -0.404 57.586 58.200 -0.350 0.000 0.914 202 S CB -0.146 62.546 63.200 -0.847 0.000 0.776 202 S HN 0.642 nan 8.310 nan 0.000 0.523 203 Y N 2.192 122.383 120.300 -0.182 0.000 2.316 203 Y HA 0.489 5.042 4.550 0.004 0.000 0.331 203 Y C -0.502 175.268 175.900 -0.215 0.000 1.083 203 Y CA -0.637 57.371 58.100 -0.153 0.000 1.206 203 Y CB 0.326 38.676 38.460 -0.182 0.000 1.195 203 Y HN 0.029 nan 8.280 nan 0.000 0.497 204 L N 7.073 128.052 121.223 -0.406 0.000 2.362 204 L HA 0.370 4.712 4.340 0.004 0.000 0.275 204 L C -0.881 175.749 176.870 -0.399 0.000 0.998 204 L CA -0.994 53.622 54.840 -0.373 0.000 0.820 204 L CB 1.218 43.054 42.059 -0.372 0.000 1.270 204 L HN 0.509 nan 8.230 nan 0.000 0.415 205 F N 3.440 123.402 119.950 0.020 0.000 2.607 205 F HA 0.030 4.560 4.527 0.004 0.000 0.374 205 F C 1.375 177.146 175.800 -0.048 0.000 1.104 205 F CA 0.516 58.558 58.000 0.070 0.000 1.296 205 F CB 0.055 39.110 39.000 0.092 0.000 1.085 205 F HN 0.630 nan 8.300 nan 0.000 0.584 206 N N -0.725 118.066 118.700 0.152 0.000 2.936 206 N HA -0.160 4.583 4.740 0.004 0.000 0.236 206 N C 0.233 175.724 175.510 -0.033 0.000 0.930 206 N CA 1.022 54.104 53.050 0.053 0.000 0.966 206 N CB -1.470 37.049 38.487 0.053 0.000 1.090 206 N HN 0.812 nan 8.380 nan 0.000 0.592 207 G N 0.205 108.933 108.800 -0.120 0.000 2.528 207 G HA2 0.448 4.410 3.960 0.004 0.000 0.289 207 G HA3 0.448 4.410 3.960 0.004 0.000 0.289 207 G C 0.069 174.882 174.900 -0.144 0.000 1.192 207 G CA -0.338 44.674 45.100 -0.146 0.000 0.921 207 G HN 0.095 nan 8.290 nan 0.000 0.512 208 K N 1.266 121.608 120.400 -0.096 0.000 2.150 208 K HA 0.108 4.431 4.320 0.004 0.000 0.261 208 K C -0.210 176.360 176.600 -0.051 0.000 1.127 208 K CA -0.349 55.906 56.287 -0.053 0.000 0.989 208 K CB -0.640 31.847 32.500 -0.020 0.000 1.475 208 K HN 0.357 nan 8.250 nan 0.000 0.391 209 N N 3.566 122.218 118.700 -0.079 0.000 2.437 209 N HA 0.104 4.846 4.740 0.004 0.000 0.243 209 N C -1.043 174.547 175.510 0.133 0.000 1.041 209 N CA -0.290 52.769 53.050 0.016 0.000 0.940 209 N CB 1.482 39.864 38.487 -0.174 0.000 1.133 209 N HN 0.097 nan 8.380 nan 0.000 0.506 210 V N 2.705 122.705 119.914 0.143 0.000 2.275 210 V HA 0.147 4.270 4.120 0.004 0.000 0.272 210 V C 0.496 176.531 176.094 -0.098 0.000 1.028 210 V CA -0.696 61.646 62.300 0.070 0.000 0.810 210 V CB 1.028 32.876 31.823 0.042 0.000 1.043 210 V HN 0.548 nan 8.190 nan 0.000 0.453 211 Q N 3.165 122.789 119.800 -0.294 0.000 2.293 211 Q HA 0.378 4.720 4.340 0.004 0.000 0.263 211 Q C 1.341 177.254 176.000 -0.144 0.000 1.002 211 Q CA 0.256 55.700 55.803 -0.597 0.000 0.910 211 Q CB 1.640 30.053 28.738 -0.542 0.000 1.185 211 Q HN 0.833 nan 8.270 nan 0.000 0.401 212 A N 4.104 126.914 122.820 -0.016 0.000 1.927 212 A HA -0.297 4.025 4.320 0.004 0.000 0.220 212 A C 1.681 179.223 177.584 -0.071 0.000 1.185 212 A CA 1.947 54.040 52.037 0.092 0.000 0.639 212 A CB -0.241 18.935 19.000 0.293 0.000 0.820 212 A HN 0.850 nan 8.150 nan 0.000 0.451 213 Q N -0.603 119.201 119.800 0.008 0.000 2.224 213 Q HA 0.153 4.496 4.340 0.004 0.000 0.203 213 Q C 2.132 178.116 176.000 -0.027 0.000 0.970 213 Q CA 1.340 57.150 55.803 0.011 0.000 0.865 213 Q CB -0.579 28.186 28.738 0.044 0.000 0.922 213 Q HN 0.674 nan 8.270 nan 0.000 0.445 214 A N -0.466 122.341 122.820 -0.022 0.000 2.121 214 A HA -0.042 4.280 4.320 0.004 0.000 0.218 214 A C 1.886 179.475 177.584 0.007 0.000 1.154 214 A CA 1.116 53.156 52.037 0.005 0.000 0.679 214 A CB 0.011 19.026 19.000 0.026 0.000 0.795 214 A HN 0.232 nan 8.150 nan 0.000 0.458 215 V N -2.662 117.238 119.914 -0.023 0.000 3.212 215 V HA -0.067 4.055 4.120 0.004 0.000 0.244 215 V C 1.732 177.730 176.094 -0.160 0.000 1.151 215 V CA 1.276 63.571 62.300 -0.009 0.000 1.119 215 V CB 0.205 32.119 31.823 0.152 0.000 0.838 215 V HN 0.585 nan 8.190 nan 0.000 0.470 216 c N 0.482 118.876 118.600 -0.343 0.000 3.038 216 c HA 0.676 5.248 4.570 0.004 0.000 0.279 216 c C 1.237 175.204 174.090 -0.205 0.000 1.276 216 c CA -0.129 55.917 56.329 -0.471 0.000 1.697 216 c CB -0.936 40.837 42.510 -1.228 0.000 2.032 216 c HN 0.785 nan 8.230 nan 0.000 0.636 217 G N 2.157 110.899 108.800 -0.096 0.000 2.663 217 G HA2 -0.093 3.870 3.960 0.004 0.000 0.686 217 G HA3 -0.093 3.870 3.960 0.004 0.000 0.686 217 G C -1.992 172.928 174.900 0.033 0.000 1.288 217 G CA -0.123 44.966 45.100 -0.019 0.000 0.836 217 G HN -0.034 nan 8.290 nan 0.000 0.584 218 P HA 0.034 nan 4.420 nan 0.000 0.230 218 P C 1.672 179.002 177.300 0.049 0.000 1.158 218 P CA 0.842 63.966 63.100 0.041 0.000 0.769 218 P CB 0.102 31.819 31.700 0.027 0.000 0.807 219 L N -2.313 118.947 121.223 0.061 0.000 2.567 219 L HA 0.203 4.546 4.340 0.004 0.000 0.225 219 L C 1.032 177.956 176.870 0.089 0.000 1.119 219 L CA -0.287 54.587 54.840 0.056 0.000 0.871 219 L CB -0.418 41.667 42.059 0.045 0.000 1.036 219 L HN -0.114 nan 8.230 nan 0.000 0.459 220 F N 1.645 121.559 119.950 -0.060 0.000 2.445 220 F HA 0.338 4.865 4.527 0.001 0.000 0.359 220 F C -0.169 175.596 175.800 -0.059 0.000 1.101 220 F CA -0.431 57.520 58.000 -0.082 0.000 1.177 220 F CB 0.769 39.680 39.000 -0.149 0.000 1.110 220 F HN -0.389 nan 8.300 nan 0.000 0.522 221 V N 8.413 128.007 119.914 -0.534 0.000 2.443 221 V HA 0.455 4.578 4.120 0.004 0.000 0.293 221 V C -0.298 175.501 176.094 -0.491 0.000 1.021 221 V CA -0.697 61.381 62.300 -0.371 0.000 0.848 221 V CB 1.352 33.065 31.823 -0.184 0.000 0.998 221 V HN 0.645 nan 8.190 nan 0.000 0.424 222 I N 1.532 121.902 120.570 -0.334 0.000 2.686 222 I HA 0.735 4.907 4.170 0.004 0.000 0.295 222 I C -0.388 175.711 176.117 -0.031 0.000 1.114 222 I CA -0.668 60.513 61.300 -0.198 0.000 1.038 222 I CB 2.322 40.231 38.000 -0.151 0.000 1.238 222 I HN 0.626 nan 8.210 nan 0.000 0.420 223 D N 3.369 123.775 120.400 0.010 0.000 2.496 223 D HA 0.055 4.698 4.640 0.004 0.000 0.283 223 D C 0.790 177.205 176.300 0.190 0.000 1.214 223 D CA 0.019 54.073 54.000 0.090 0.000 1.089 223 D CB 0.412 41.257 40.800 0.074 0.000 1.141 223 D HN 0.832 nan 8.370 nan 0.000 0.580 224 H N -0.618 118.541 119.070 0.148 0.000 2.352 224 H HA -0.002 4.556 4.556 0.003 0.000 0.299 224 H C 1.870 177.446 175.328 0.414 0.000 1.097 224 H CA 2.836 59.042 56.048 0.263 0.000 1.311 224 H CB -0.345 29.541 29.762 0.207 0.000 1.377 224 H HN 0.465 nan 8.280 nan 0.000 0.504 225 A N -0.540 122.441 122.820 0.267 0.000 1.970 225 A HA 0.079 4.402 4.320 0.004 0.000 0.216 225 A C 2.647 180.149 177.584 -0.137 0.000 1.170 225 A CA 0.997 53.034 52.037 -0.000 0.000 0.645 225 A CB -1.000 17.991 19.000 -0.015 0.000 0.816 225 A HN 0.558 nan 8.150 nan 0.000 0.447 226 G N -0.474 108.312 108.800 -0.024 0.000 2.432 226 G HA2 -0.122 3.841 3.960 0.004 0.000 0.219 226 G HA3 -0.122 3.841 3.960 0.004 0.000 0.219 226 G C 1.656 176.564 174.900 0.015 0.000 1.135 226 G CA 1.195 46.274 45.100 -0.034 0.000 0.767 226 G HN 0.463 nan 8.290 nan 0.000 0.550 227 S N -0.076 115.677 115.700 0.088 0.000 2.440 227 S HA -0.092 4.380 4.470 0.004 0.000 0.238 227 S C 1.975 176.632 174.600 0.094 0.000 1.010 227 S CA 1.119 59.438 58.200 0.197 0.000 0.972 227 S CB -0.064 63.312 63.200 0.294 0.000 0.774 227 S HN 0.311 nan 8.310 nan 0.000 0.501 228 L N 1.128 122.248 121.223 -0.171 0.000 2.388 228 L HA 0.145 4.488 4.340 0.004 0.000 0.209 228 L C 2.182 178.853 176.870 -0.331 0.000 1.061 228 L CA 1.476 56.040 54.840 -0.461 0.000 0.834 228 L CB -0.479 41.121 42.059 -0.764 0.000 1.029 228 L HN 0.350 nan 8.230 nan 0.000 0.473 229 T N -3.210 111.181 114.554 -0.271 0.000 3.022 229 T HA 0.178 4.531 4.350 0.004 0.000 0.250 229 T C 0.981 175.587 174.700 -0.157 0.000 1.060 229 T CA 0.290 62.239 62.100 -0.252 0.000 1.013 229 T CB -0.632 68.076 68.868 -0.266 0.000 0.982 229 T HN 0.394 nan 8.240 nan 0.000 0.508 230 S N 1.149 116.821 115.700 -0.047 0.000 2.589 230 S HA 0.149 4.621 4.470 0.004 0.000 0.265 230 S C 1.281 175.938 174.600 0.095 0.000 1.342 230 S CA -0.322 57.908 58.200 0.051 0.000 1.005 230 S CB 1.217 64.522 63.200 0.175 0.000 0.909 230 S HN 0.264 nan 8.310 nan 0.000 0.555 231 Q N 0.659 120.537 119.800 0.129 0.000 2.170 231 Q HA -0.084 4.258 4.340 0.004 0.000 0.203 231 Q C 1.519 177.676 176.000 0.262 0.000 0.976 231 Q CA 1.786 57.685 55.803 0.161 0.000 0.858 231 Q CB -0.653 28.165 28.738 0.134 0.000 0.907 231 Q HN 0.837 nan 8.270 nan 0.000 0.433 232 F N 0.154 120.196 119.950 0.154 0.000 2.134 232 F HA -0.135 4.396 4.527 0.008 0.000 0.299 232 F C 2.019 177.894 175.800 0.125 0.000 1.097 232 F CA 1.804 59.874 58.000 0.118 0.000 1.264 232 F CB -0.568 38.523 39.000 0.150 0.000 1.001 232 F HN 0.048 nan 8.300 nan 0.000 0.479 233 S N -0.717 115.064 115.700 0.136 0.000 2.382 233 S HA -0.227 4.245 4.470 0.004 0.000 0.228 233 S C 1.777 176.544 174.600 0.279 0.000 1.027 233 S CA 1.223 59.511 58.200 0.146 0.000 0.991 233 S CB -0.866 62.427 63.200 0.154 0.000 0.823 233 S HN 0.648 nan 8.310 nan 0.000 0.469 234 Y N 2.532 122.897 120.300 0.108 0.000 2.200 234 Y HA -0.118 4.434 4.550 0.004 0.000 0.290 234 Y C 2.102 178.100 175.900 0.162 0.000 1.137 234 Y CA 0.909 59.083 58.100 0.123 0.000 1.163 234 Y CB -0.580 37.786 38.460 -0.157 0.000 0.988 234 Y HN 0.030 nan 8.280 nan 0.000 0.518 235 V N -0.822 119.030 119.914 -0.105 0.000 2.358 235 V HA -0.279 3.844 4.120 0.004 0.000 0.246 235 V C 2.356 178.318 176.094 -0.220 0.000 1.047 235 V CA 1.718 63.900 62.300 -0.197 0.000 1.035 235 V CB -0.833 30.965 31.823 -0.042 0.000 0.658 235 V HN 0.342 nan 8.190 nan 0.000 0.452 236 V N 0.964 120.667 119.914 -0.352 0.000 2.358 236 V HA -0.126 3.997 4.120 0.004 0.000 0.246 236 V C 2.623 178.634 176.094 -0.138 0.000 1.047 236 V CA 2.066 64.115 62.300 -0.419 0.000 1.035 236 V CB -1.356 30.063 31.823 -0.672 0.000 0.658 236 V HN 0.595 nan 8.190 nan 0.000 0.452 237 G N -0.275 108.567 108.800 0.071 0.000 2.402 237 G HA2 -0.278 3.684 3.960 0.004 0.000 0.216 237 G HA3 -0.278 3.684 3.960 0.004 0.000 0.216 237 G C 1.719 176.642 174.900 0.038 0.000 1.162 237 G CA 0.844 46.012 45.100 0.113 0.000 0.777 237 G HN 0.428 nan 8.290 nan 0.000 0.539 238 R N 0.334 120.841 120.500 0.012 0.000 2.120 238 R HA -0.053 4.289 4.340 0.004 0.000 0.234 238 R C 2.652 178.943 176.300 -0.014 0.000 1.123 238 R CA 1.647 57.718 56.100 -0.048 0.000 0.975 238 R CB -0.369 29.737 30.300 -0.322 0.000 0.866 238 R HN 0.373 nan 8.270 nan 0.000 0.446 239 S N -0.187 115.500 115.700 -0.021 0.000 2.355 239 S HA -0.105 4.367 4.470 0.004 0.000 0.222 239 S C 1.973 176.585 174.600 0.020 0.000 1.031 239 S CA 1.196 59.414 58.200 0.030 0.000 0.993 239 S CB -0.179 63.087 63.200 0.109 0.000 0.859 239 S HN 0.527 nan 8.310 nan 0.000 0.453 240 A N 1.236 124.045 122.820 -0.017 0.000 1.933 240 A HA 0.103 4.425 4.320 0.004 0.000 0.218 240 A C 2.196 179.766 177.584 -0.024 0.000 1.175 240 A CA 1.337 53.349 52.037 -0.042 0.000 0.628 240 A CB -0.707 18.223 19.000 -0.117 0.000 0.814 240 A HN 0.585 nan 8.150 nan 0.000 0.444 241 L N -1.343 119.877 121.223 -0.006 0.000 2.217 241 L HA -0.050 4.292 4.340 0.004 0.000 0.211 241 L C 2.525 179.464 176.870 0.115 0.000 1.107 241 L CA 0.609 55.481 54.840 0.055 0.000 0.783 241 L CB -0.288 41.826 42.059 0.091 0.000 0.919 241 L HN 0.232 nan 8.230 nan 0.000 0.442 242 R N -0.579 119.970 120.500 0.082 0.000 2.254 242 R HA 0.139 4.481 4.340 0.004 0.000 0.195 242 R C 1.052 177.378 176.300 0.044 0.000 0.957 242 R CA 0.053 56.195 56.100 0.070 0.000 1.024 242 R CB -0.115 30.219 30.300 0.056 0.000 0.952 242 R HN 0.117 nan 8.270 nan 0.000 0.484 243 S N 1.054 116.774 115.700 0.034 0.000 2.560 243 S HA -0.020 4.452 4.470 0.004 0.000 0.284 243 S C 1.445 176.057 174.600 0.020 0.000 1.327 243 S CA 0.233 58.446 58.200 0.022 0.000 1.055 243 S CB 0.936 64.145 63.200 0.016 0.000 0.868 243 S HN 0.461 nan 8.310 nan 0.000 0.506 244 T N 0.500 115.062 114.554 0.014 0.000 3.067 244 T HA -0.040 4.313 4.350 0.004 0.000 0.261 244 T C 1.627 176.332 174.700 0.008 0.000 1.110 244 T CA 1.075 63.182 62.100 0.012 0.000 1.113 244 T CB -0.687 68.186 68.868 0.008 0.000 0.917 244 T HN 0.747 nan 8.240 nan 0.000 0.499 245 T N -2.339 112.219 114.554 0.005 0.000 3.065 245 T HA 0.461 4.813 4.350 0.004 0.000 0.252 245 T C 2.009 176.708 174.700 -0.002 0.000 1.099 245 T CA 0.610 62.711 62.100 0.001 0.000 1.063 245 T CB -0.355 68.513 68.868 -0.001 0.000 0.948 245 T HN 0.808 nan 8.240 nan 0.000 0.506 246 G N 0.686 109.486 108.800 0.000 0.000 2.199 246 G HA2 -0.219 3.743 3.960 0.004 0.000 0.254 246 G HA3 -0.219 3.743 3.960 0.004 0.000 0.254 246 G C -0.148 174.739 174.900 -0.021 0.000 0.982 246 G CA 0.150 45.246 45.100 -0.007 0.000 0.632 246 G HN 0.687 nan 8.290 nan 0.000 0.529 247 Q N -0.144 119.647 119.800 -0.016 0.000 2.387 247 Q HA 0.723 5.065 4.340 0.004 0.000 0.273 247 Q C 0.275 176.274 176.000 -0.001 0.000 1.089 247 Q CA -0.400 55.391 55.803 -0.021 0.000 0.824 247 Q CB 2.053 30.780 28.738 -0.019 0.000 1.367 247 Q HN 0.770 nan 8.270 nan 0.000 0.443 248 A N 1.734 124.557 122.820 0.006 0.000 2.498 248 A HA 0.180 4.503 4.320 0.004 0.000 0.239 248 A C -0.378 177.269 177.584 0.104 0.000 1.068 248 A CA 0.231 52.309 52.037 0.068 0.000 0.766 248 A CB 0.193 19.239 19.000 0.076 0.000 1.003 248 A HN 0.608 nan 8.150 nan 0.000 0.497 249 R N 2.331 122.894 120.500 0.104 0.000 2.338 249 R HA 0.324 4.666 4.340 0.004 0.000 0.317 249 R C 0.776 176.979 176.300 -0.162 0.000 0.968 249 R CA -0.372 55.730 56.100 0.004 0.000 0.849 249 R CB 1.432 31.720 30.300 -0.022 0.000 1.128 249 R HN 0.773 nan 8.270 nan 0.000 0.448 250 S N 1.992 117.538 115.700 -0.257 0.000 2.419 250 S HA -0.204 4.269 4.470 0.004 0.000 0.235 250 S C 1.759 175.979 174.600 -0.632 0.000 1.019 250 S CA 1.619 59.454 58.200 -0.609 0.000 0.982 250 S CB 0.010 63.055 63.200 -0.258 0.000 0.789 250 S HN 0.781 nan 8.310 nan 0.000 0.490 251 A N 1.020 123.645 122.820 -0.326 0.000 2.209 251 A HA -0.021 4.302 4.320 0.004 0.000 0.212 251 A C 1.331 178.801 177.584 -0.190 0.000 1.158 251 A CA 0.848 52.757 52.037 -0.214 0.000 0.742 251 A CB -0.156 18.776 19.000 -0.115 0.000 0.790 251 A HN 0.279 nan 8.150 nan 0.000 0.472 252 D N -1.667 118.591 120.400 -0.237 0.000 2.346 252 D HA 0.174 4.816 4.640 0.004 0.000 0.206 252 D C 0.011 176.339 176.300 0.046 0.000 1.001 252 D CA 0.681 54.651 54.000 -0.051 0.000 0.871 252 D CB 0.112 40.949 40.800 0.062 0.000 0.943 252 D HN 0.685 nan 8.370 nan 0.000 0.518 253 Y N -1.717 118.588 120.300 0.008 0.000 2.609 253 Y HA 0.755 5.307 4.550 0.003 0.000 0.342 253 Y C 0.245 176.179 175.900 0.055 0.000 1.058 253 Y CA -1.482 56.637 58.100 0.033 0.000 1.055 253 Y CB 1.282 39.756 38.460 0.024 0.000 1.292 253 Y HN -0.164 nan 8.280 nan 0.000 0.476 254 G N 0.060 109.016 108.800 0.261 0.000 2.706 254 G HA2 0.391 4.354 3.960 0.004 0.000 0.307 254 G HA3 0.391 4.354 3.960 0.004 0.000 0.307 254 G C -0.103 174.880 174.900 0.138 0.000 1.307 254 G CA -0.553 44.639 45.100 0.152 0.000 0.790 254 G HN 1.085 nan 8.290 nan 0.000 0.503 255 I N -1.174 119.427 120.570 0.052 0.000 2.335 255 I HA -0.057 4.115 4.170 0.004 0.000 0.251 255 I C 2.433 178.550 176.117 0.000 0.000 1.129 255 I CA 2.320 63.613 61.300 -0.011 0.000 1.402 255 I CB -0.937 37.050 38.000 -0.022 0.000 1.069 255 I HN 0.408 nan 8.210 nan 0.000 0.424 256 T N -2.501 112.076 114.554 0.039 0.000 3.098 256 T HA -0.040 4.312 4.350 0.004 0.000 0.266 256 T C 1.214 175.961 174.700 0.079 0.000 1.145 256 T CA 1.001 63.130 62.100 0.048 0.000 1.092 256 T CB -0.557 68.341 68.868 0.049 0.000 0.908 256 T HN 0.449 nan 8.240 nan 0.000 0.526 257 D N 0.238 120.709 120.400 0.118 0.000 2.360 257 D HA 0.124 4.766 4.640 0.004 0.000 0.210 257 D C 0.177 176.601 176.300 0.207 0.000 1.047 257 D CA -0.001 54.114 54.000 0.192 0.000 0.854 257 D CB -0.021 40.941 40.800 0.271 0.000 0.936 257 D HN 0.426 nan 8.370 nan 0.000 0.514 258 c N 2.739 121.340 118.600 0.002 0.000 3.329 258 c HA 0.116 4.688 4.570 0.004 0.000 0.537 258 c C 0.804 174.942 174.090 0.079 0.000 1.034 258 c CA -0.887 55.253 56.329 -0.314 0.000 1.086 258 c CB -2.414 39.728 42.510 -0.614 0.000 1.392 258 c HN 0.113 nan 8.230 nan 0.000 0.612 259 N N 2.497 121.351 118.700 0.256 0.000 2.469 259 N HA 0.255 4.997 4.740 0.004 0.000 0.253 259 N C -1.175 174.538 175.510 0.339 0.000 0.970 259 N CA -2.191 51.023 53.050 0.272 0.000 0.940 259 N CB 1.684 40.272 38.487 0.168 0.000 1.128 259 N HN 0.176 nan 8.380 nan 0.000 0.503 260 P HA -0.021 nan 4.420 nan 0.000 0.233 260 P C 0.255 177.554 177.300 -0.002 0.000 1.167 260 P CA 0.520 63.620 63.100 0.001 0.000 0.770 260 P CB 0.603 32.144 31.700 -0.265 0.000 0.837 261 L N 0.625 121.862 121.223 0.023 0.000 2.453 261 L HA 0.288 4.630 4.340 0.004 0.000 0.261 261 L C -1.971 174.887 176.870 -0.021 0.000 1.179 261 L CA -2.410 52.422 54.840 -0.013 0.000 0.813 261 L CB -0.584 41.468 42.059 -0.012 0.000 1.110 261 L HN -0.251 nan 8.230 nan 0.000 0.466 262 P HA -0.078 nan 4.420 nan 0.000 0.266 262 P C -0.660 176.568 177.300 -0.121 0.000 1.186 262 P CA -0.079 62.956 63.100 -0.108 0.000 0.767 262 P CB 0.389 32.012 31.700 -0.128 0.000 0.820 263 A N 2.937 125.645 122.820 -0.187 0.000 2.598 263 A HA -0.137 4.185 4.320 0.004 0.000 0.239 263 A C 1.329 178.769 177.584 -0.240 0.000 1.032 263 A CA 0.506 52.392 52.037 -0.252 0.000 0.760 263 A CB -0.823 17.887 19.000 -0.482 0.000 0.946 263 A HN 0.648 nan 8.150 nan 0.000 0.512 264 N N 1.293 119.879 118.700 -0.190 0.000 2.223 264 N HA -0.144 4.598 4.740 0.004 0.000 0.185 264 N C 0.223 175.623 175.510 -0.184 0.000 1.016 264 N CA 1.191 54.155 53.050 -0.143 0.000 0.863 264 N CB -0.023 38.417 38.487 -0.078 0.000 0.983 264 N HN 0.713 nan 8.380 nan 0.000 0.429 265 D N 0.721 120.945 120.400 -0.293 0.000 2.371 265 D HA 0.039 4.682 4.640 0.004 0.000 0.221 265 D C 0.388 176.545 176.300 -0.238 0.000 0.986 265 D CA 0.383 54.221 54.000 -0.270 0.000 0.899 265 D CB 0.059 40.633 40.800 -0.376 0.000 0.902 265 D HN 0.257 nan 8.370 nan 0.000 0.530 266 L N 1.131 122.203 121.223 -0.252 0.000 2.417 266 L HA 0.134 4.477 4.340 0.004 0.000 0.268 266 L C 1.258 178.042 176.870 -0.142 0.000 1.158 266 L CA -0.461 54.256 54.840 -0.205 0.000 0.819 266 L CB 0.686 42.613 42.059 -0.221 0.000 1.112 266 L HN -0.038 nan 8.230 nan 0.000 0.458 267 T N -0.830 113.654 114.554 -0.116 0.000 2.856 267 T HA 0.132 4.484 4.350 0.004 0.000 0.306 267 T C -1.846 172.804 174.700 -0.084 0.000 1.062 267 T CA -1.433 60.615 62.100 -0.087 0.000 1.083 267 T CB 0.900 69.726 68.868 -0.070 0.000 0.984 267 T HN 0.375 nan 8.240 nan 0.000 0.542 268 P HA -0.128 nan 4.420 nan 0.000 0.216 268 P C 1.508 178.769 177.300 -0.064 0.000 1.153 268 P CA 1.172 64.235 63.100 -0.063 0.000 0.858 268 P CB 0.072 31.742 31.700 -0.050 0.000 0.789 269 E N -0.130 120.034 120.200 -0.061 0.000 2.058 269 E HA -0.259 4.093 4.350 0.004 0.000 0.194 269 E C 1.996 178.552 176.600 -0.073 0.000 0.997 269 E CA 1.267 57.632 56.400 -0.059 0.000 0.801 269 E CB -0.275 29.394 29.700 -0.051 0.000 0.746 269 E HN 0.289 nan 8.360 nan 0.000 0.450 270 Q N 0.070 119.819 119.800 -0.085 0.000 2.167 270 Q HA -0.134 4.208 4.340 0.004 0.000 0.202 270 Q C 2.134 178.062 176.000 -0.119 0.000 0.970 270 Q CA 1.217 56.957 55.803 -0.106 0.000 0.855 270 Q CB 0.029 28.695 28.738 -0.121 0.000 0.911 270 Q HN 0.177 nan 8.270 nan 0.000 0.438 271 K N -0.001 120.332 120.400 -0.112 0.000 2.097 271 K HA -0.100 4.223 4.320 0.004 0.000 0.205 271 K C 2.046 178.587 176.600 -0.098 0.000 1.050 271 K CA 1.198 57.418 56.287 -0.112 0.000 0.938 271 K CB 0.033 32.474 32.500 -0.098 0.000 0.718 271 K HN 0.037 nan 8.250 nan 0.000 0.442 272 V N 1.269 121.133 119.914 -0.083 0.000 2.379 272 V HA -0.203 3.920 4.120 0.004 0.000 0.245 272 V C 2.343 178.390 176.094 -0.079 0.000 1.044 272 V CA 1.941 64.197 62.300 -0.072 0.000 1.036 272 V CB -0.601 31.186 31.823 -0.059 0.000 0.664 272 V HN 0.322 nan 8.190 nan 0.000 0.453 273 A N 0.161 122.930 122.820 -0.086 0.000 1.933 273 A HA -0.111 4.212 4.320 0.004 0.000 0.218 273 A C 2.403 179.918 177.584 -0.115 0.000 1.175 273 A CA 2.055 54.037 52.037 -0.092 0.000 0.628 273 A CB -0.727 18.217 19.000 -0.092 0.000 0.814 273 A HN 0.563 nan 8.150 nan 0.000 0.444 274 A N -0.255 122.484 122.820 -0.135 0.000 1.930 274 A HA 0.212 4.534 4.320 0.004 0.000 0.217 274 A C 2.439 179.932 177.584 -0.152 0.000 1.175 274 A CA 1.832 53.767 52.037 -0.170 0.000 0.627 274 A CB -0.854 18.033 19.000 -0.189 0.000 0.815 274 A HN 1.031 nan 8.150 nan 0.000 0.443 275 A N -0.501 122.249 122.820 -0.116 0.000 1.969 275 A HA 0.309 4.631 4.320 0.004 0.000 0.218 275 A C 1.894 179.432 177.584 -0.078 0.000 1.169 275 A CA 1.536 53.518 52.037 -0.092 0.000 0.635 275 A CB -0.528 18.427 19.000 -0.075 0.000 0.810 275 A HN 1.122 nan 8.150 nan 0.000 0.445 276 A N -1.004 121.770 122.820 -0.077 0.000 2.833 276 A HA 0.511 4.833 4.320 0.004 0.000 0.293 276 A C 1.262 178.808 177.584 -0.063 0.000 1.338 276 A CA -0.216 51.786 52.037 -0.059 0.000 0.959 276 A CB -0.477 18.491 19.000 -0.053 0.000 1.094 276 A HN 0.384 nan 8.150 nan 0.000 0.569 277 L N -0.984 120.186 121.223 -0.088 0.000 2.083 277 L HA -0.056 4.287 4.340 0.004 0.000 0.209 277 L C 1.875 178.742 176.870 -0.004 0.000 1.083 277 L CA 1.589 56.364 54.840 -0.108 0.000 0.752 277 L CB -0.253 41.658 42.059 -0.246 0.000 0.899 277 L HN 0.420 nan 8.230 nan 0.000 0.433 278 L N -0.907 120.343 121.223 0.045 0.000 2.478 278 L HA 0.055 4.398 4.340 0.004 0.000 0.223 278 L C 2.392 179.289 176.870 0.044 0.000 1.140 278 L CA 1.327 56.234 54.840 0.112 0.000 0.842 278 L CB -0.979 41.153 42.059 0.122 0.000 0.953 278 L HN 0.293 nan 8.230 nan 0.000 0.452 279 A N 0.443 123.266 122.820 0.005 0.000 1.858 279 A HA -0.098 4.225 4.320 0.004 0.000 0.216 279 A C 0.056 177.621 177.584 -0.033 0.000 1.190 279 A CA 1.634 53.660 52.037 -0.018 0.000 0.617 279 A CB -1.850 17.132 19.000 -0.029 0.000 0.827 279 A HN 0.341 nan 8.150 nan 0.000 0.443 280 P HA -0.082 nan 4.420 nan 0.000 0.217 280 P C 1.656 178.908 177.300 -0.081 0.000 1.150 280 P CA 1.803 64.864 63.100 -0.065 0.000 0.832 280 P CB -0.099 31.572 31.700 -0.048 0.000 0.787 281 A N 0.011 122.819 122.820 -0.021 0.000 1.930 281 A HA -0.064 4.258 4.320 0.004 0.000 0.217 281 A C 2.305 179.857 177.584 -0.053 0.000 1.175 281 A CA 1.928 53.954 52.037 -0.018 0.000 0.627 281 A CB -1.529 17.508 19.000 0.062 0.000 0.815 281 A HN 0.196 nan 8.150 nan 0.000 0.443 282 A N -0.256 122.539 122.820 -0.040 0.000 1.930 282 A HA 0.242 4.564 4.320 0.004 0.000 0.217 282 A C 2.444 179.982 177.584 -0.076 0.000 1.175 282 A CA 1.792 53.798 52.037 -0.051 0.000 0.627 282 A CB -0.827 18.152 19.000 -0.035 0.000 0.815 282 A HN 0.960 nan 8.150 nan 0.000 0.443 283 A N -0.082 122.682 122.820 -0.094 0.000 1.898 283 A HA 0.221 4.543 4.320 0.004 0.000 0.216 283 A C 2.475 179.960 177.584 -0.165 0.000 1.181 283 A CA 1.837 53.804 52.037 -0.116 0.000 0.620 283 A CB -0.922 18.005 19.000 -0.121 0.000 0.819 283 A HN 0.976 nan 8.150 nan 0.000 0.442 284 A N 0.016 122.695 122.820 -0.234 0.000 1.902 284 A HA -0.074 4.249 4.320 0.004 0.000 0.217 284 A C 2.101 179.586 177.584 -0.164 0.000 1.181 284 A CA 1.506 53.346 52.037 -0.330 0.000 0.623 284 A CB -0.584 18.136 19.000 -0.467 0.000 0.818 284 A HN 0.495 nan 8.150 nan 0.000 0.443 285 I N -0.442 120.063 120.570 -0.109 0.000 2.315 285 I HA -0.189 3.983 4.170 0.004 0.000 0.248 285 I C 2.240 178.324 176.117 -0.056 0.000 1.117 285 I CA 0.974 62.234 61.300 -0.066 0.000 1.404 285 I CB -0.234 37.728 38.000 -0.063 0.000 1.071 285 I HN 0.144 nan 8.210 nan 0.000 0.419 286 V N 0.851 120.726 119.914 -0.065 0.000 2.515 286 V HA -0.191 3.931 4.120 0.004 0.000 0.250 286 V C 2.324 178.391 176.094 -0.044 0.000 1.058 286 V CA 1.918 64.187 62.300 -0.051 0.000 1.064 286 V CB -0.662 31.130 31.823 -0.053 0.000 0.675 286 V HN 0.504 nan 8.190 nan 0.000 0.461 287 A N -0.435 122.349 122.820 -0.060 0.000 2.267 287 A HA 0.495 4.817 4.320 0.004 0.000 0.213 287 A C 1.364 178.935 177.584 -0.022 0.000 1.192 287 A CA 0.653 52.663 52.037 -0.045 0.000 0.851 287 A CB -0.301 18.659 19.000 -0.067 0.000 0.881 287 A HN 0.494 nan 8.150 nan 0.000 0.494 288 G N 0.492 109.280 108.800 -0.019 0.000 2.563 288 G HA2 0.480 4.442 3.960 0.004 0.000 0.283 288 G HA3 0.480 4.442 3.960 0.004 0.000 0.283 288 G C -2.444 172.476 174.900 0.034 0.000 1.309 288 G CA -1.363 43.751 45.100 0.024 0.000 1.022 288 G HN 0.161 nan 8.290 nan 0.000 0.501 289 P HA 0.210 nan 4.420 nan 0.000 0.268 289 P C -0.993 176.343 177.300 0.059 0.000 1.208 289 P CA 0.288 63.419 63.100 0.051 0.000 0.777 289 P CB 0.803 32.535 31.700 0.054 0.000 0.875 290 K N 1.480 121.919 120.400 0.065 0.000 2.501 290 K HA 0.352 4.674 4.320 0.004 0.000 0.252 290 K C -0.202 176.464 176.600 0.110 0.000 0.934 290 K CA -0.713 55.632 56.287 0.096 0.000 0.797 290 K CB 2.598 35.141 32.500 0.071 0.000 1.270 290 K HN 0.525 nan 8.250 nan 0.000 0.431 291 Q N 0.394 120.307 119.800 0.188 0.000 2.615 291 Q HA 0.375 4.718 4.340 0.004 0.000 0.298 291 Q C -0.479 175.662 176.000 0.234 0.000 1.023 291 Q CA -0.970 54.904 55.803 0.119 0.000 0.768 291 Q CB 0.991 29.717 28.738 -0.020 0.000 1.500 291 Q HN 0.542 nan 8.270 nan 0.000 0.441 292 N N -0.525 118.193 118.700 0.030 0.000 2.238 292 N HA 0.200 4.942 4.740 0.004 0.000 0.222 292 N C -0.492 174.787 175.510 -0.386 0.000 1.133 292 N CA -0.032 53.065 53.050 0.078 0.000 0.854 292 N CB 0.195 38.714 38.487 0.054 0.000 1.041 292 N HN 0.742 nan 8.380 nan 0.000 0.510 293 c N -2.673 115.303 118.600 -1.040 0.000 3.307 293 c HA 0.563 5.136 4.570 0.004 0.000 0.333 293 c C -0.514 172.617 174.090 -1.599 0.000 1.291 293 c CA -1.443 54.052 56.329 -1.391 0.000 1.273 293 c CB 1.049 43.206 42.510 -0.590 0.000 1.580 293 c HN 0.378 nan 8.230 nan 0.000 0.481 294 E N 1.799 121.357 120.200 -1.069 0.000 2.313 294 E HA 0.454 4.807 4.350 0.004 0.000 0.276 294 E C -2.318 174.112 176.600 -0.283 0.000 1.031 294 E CA -1.328 54.795 56.400 -0.462 0.000 0.857 294 E CB 0.862 30.526 29.700 -0.060 0.000 1.040 294 E HN 0.494 nan 8.360 nan 0.000 0.408 295 P HA -0.063 nan 4.420 nan 0.000 0.265 295 P C -1.077 176.164 177.300 -0.099 0.000 1.187 295 P CA 0.181 63.205 63.100 -0.126 0.000 0.766 295 P CB 0.426 32.077 31.700 -0.082 0.000 0.820 296 D N 2.031 122.379 120.400 -0.088 0.000 2.443 296 D HA 0.055 4.698 4.640 0.004 0.000 0.239 296 D C 0.590 176.850 176.300 -0.067 0.000 1.136 296 D CA 0.221 54.178 54.000 -0.071 0.000 0.879 296 D CB 0.382 41.145 40.800 -0.062 0.000 1.195 296 D HN 0.231 nan 8.370 nan 0.000 0.443 297 L N 1.697 122.883 121.223 -0.060 0.000 2.439 297 L HA 0.145 4.488 4.340 0.004 0.000 0.269 297 L C 1.120 177.910 176.870 -0.133 0.000 1.179 297 L CA -0.251 54.542 54.840 -0.078 0.000 0.828 297 L CB 0.330 42.367 42.059 -0.036 0.000 1.106 297 L HN 0.205 nan 8.230 nan 0.000 0.467 298 M N 2.915 122.372 119.600 -0.238 0.000 2.228 298 M HA 0.125 4.607 4.480 0.004 0.000 0.326 298 M C -1.310 174.782 176.300 -0.347 0.000 1.122 298 M CA -1.385 53.744 55.300 -0.285 0.000 1.161 298 M CB 0.657 33.059 32.600 -0.329 0.000 1.437 298 M HN 0.323 nan 8.290 nan 0.000 0.465 299 P HA -0.244 nan 4.420 nan 0.000 0.217 299 P C 0.899 178.146 177.300 -0.087 0.000 1.158 299 P CA 1.860 64.905 63.100 -0.091 0.000 0.887 299 P CB -0.337 31.358 31.700 -0.007 0.000 0.792 300 Y N -1.880 118.394 120.300 -0.042 0.000 2.497 300 Y HA 0.198 4.750 4.550 0.004 0.000 0.292 300 Y C 1.967 177.847 175.900 -0.033 0.000 1.137 300 Y CA 0.658 58.727 58.100 -0.051 0.000 1.285 300 Y CB -1.457 36.933 38.460 -0.115 0.000 0.991 300 Y HN -0.122 nan 8.280 nan 0.000 0.556 301 A N 0.612 123.197 122.820 -0.392 0.000 2.197 301 A HA 0.200 4.523 4.320 0.004 0.000 0.210 301 A C 2.113 179.743 177.584 0.077 0.000 1.180 301 A CA -0.133 51.803 52.037 -0.168 0.000 0.846 301 A CB -0.252 18.496 19.000 -0.420 0.000 0.884 301 A HN 0.377 nan 8.150 nan 0.000 0.487 302 R N 0.353 120.826 120.500 -0.045 0.000 2.103 302 R HA -0.129 4.214 4.340 0.004 0.000 0.242 302 R C -0.904 175.368 176.300 -0.047 0.000 1.142 302 R CA 1.867 57.950 56.100 -0.029 0.000 0.960 302 R CB -1.457 28.807 30.300 -0.059 0.000 0.858 302 R HN 0.366 nan 8.270 nan 0.000 0.439 303 P HA -0.137 nan 4.420 nan 0.000 0.219 303 P C 0.410 177.490 177.300 -0.368 0.000 1.146 303 P CA 1.254 64.145 63.100 -0.347 0.000 0.808 303 P CB 0.022 31.364 31.700 -0.597 0.000 0.779 304 F N -1.519 118.476 119.950 0.075 0.000 2.765 304 F HA 0.358 4.888 4.527 0.004 0.000 0.302 304 F C 1.444 177.303 175.800 0.099 0.000 1.111 304 F CA 0.066 58.127 58.000 0.101 0.000 1.359 304 F CB -0.241 38.857 39.000 0.164 0.000 1.097 304 F HN -0.136 nan 8.300 nan 0.000 0.577 305 A N -0.134 122.801 122.820 0.191 0.000 2.676 305 A HA 0.467 4.789 4.320 0.004 0.000 0.258 305 A C -0.204 177.427 177.584 0.079 0.000 0.898 305 A CA -0.229 51.897 52.037 0.149 0.000 1.087 305 A CB -0.658 18.443 19.000 0.168 0.000 1.214 305 A HN -0.061 nan 8.150 nan 0.000 0.474 306 V N 0.456 120.399 119.914 0.047 0.000 2.599 306 V HA 0.410 4.533 4.120 0.004 0.000 0.300 306 V C 1.664 177.775 176.094 0.028 0.000 1.034 306 V CA 1.884 64.196 62.300 0.019 0.000 1.115 306 V CB 0.534 32.355 31.823 -0.003 0.000 0.934 306 V HN 1.446 nan 8.190 nan 0.000 0.485 307 G N 3.689 112.502 108.800 0.020 0.000 2.254 307 G HA2 -0.181 3.781 3.960 0.004 0.000 0.225 307 G HA3 -0.181 3.781 3.960 0.004 0.000 0.225 307 G C 0.346 175.263 174.900 0.029 0.000 1.003 307 G CA -0.163 44.951 45.100 0.023 0.000 0.622 307 G HN 0.544 nan 8.290 nan 0.000 0.507 308 K N 0.574 120.997 120.400 0.038 0.000 2.120 308 K HA 0.530 4.853 4.320 0.004 0.000 0.245 308 K C 0.428 177.043 176.600 0.026 0.000 1.024 308 K CA -0.441 55.872 56.287 0.043 0.000 0.906 308 K CB 0.924 33.461 32.500 0.061 0.000 1.051 308 K HN 0.495 nan 8.250 nan 0.000 0.491 309 R N 0.538 121.053 120.500 0.025 0.000 2.494 309 R HA 0.282 4.624 4.340 0.004 0.000 0.305 309 R C -0.460 175.829 176.300 -0.019 0.000 0.959 309 R CA -0.224 55.877 56.100 0.002 0.000 0.864 309 R CB 1.082 31.384 30.300 0.003 0.000 1.159 309 R HN 0.881 nan 8.270 nan 0.000 0.446 310 T N -0.777 113.749 114.554 -0.047 0.000 2.762 310 T HA 0.220 4.572 4.350 0.004 0.000 0.272 310 T C 1.325 175.949 174.700 -0.126 0.000 0.982 310 T CA -0.742 61.303 62.100 -0.091 0.000 1.013 310 T CB 0.778 69.602 68.868 -0.073 0.000 1.309 310 T HN 0.651 nan 8.240 nan 0.000 0.572 311 c N 0.763 119.263 118.600 -0.167 0.000 2.403 311 c HA -0.038 4.535 4.570 0.004 0.000 0.277 311 c C 3.101 177.126 174.090 -0.107 0.000 1.248 311 c CA 1.401 57.629 56.329 -0.167 0.000 1.762 311 c CB -1.576 40.828 42.510 -0.176 0.000 2.014 311 c HN 0.922 nan 8.230 nan 0.000 0.486 312 S N -0.932 114.719 115.700 -0.082 0.000 2.528 312 S HA 0.406 4.879 4.470 0.004 0.000 0.219 312 S C 0.896 175.467 174.600 -0.048 0.000 0.985 312 S CA 0.802 58.967 58.200 -0.059 0.000 0.914 312 S CB 0.128 63.299 63.200 -0.049 0.000 0.776 312 S HN 0.914 nan 8.310 nan 0.000 0.526 313 G N 1.082 109.853 108.800 -0.049 0.000 2.270 313 G HA2 0.031 3.994 3.960 0.004 0.000 0.268 313 G HA3 0.031 3.994 3.960 0.004 0.000 0.268 313 G C -1.292 173.592 174.900 -0.027 0.000 1.312 313 G CA -1.090 43.989 45.100 -0.035 0.000 1.050 313 G HN 0.057 nan 8.290 nan 0.000 0.474 314 I N 1.210 121.770 120.570 -0.017 0.000 2.648 314 I HA 0.267 4.439 4.170 0.004 0.000 0.284 314 I C 1.238 177.349 176.117 -0.011 0.000 1.153 314 I CA -0.175 61.120 61.300 -0.009 0.000 1.426 314 I CB 0.821 38.819 38.000 -0.005 0.000 1.381 314 I HN 0.325 nan 8.210 nan 0.000 0.571 315 V N 6.413 126.324 119.914 -0.005 0.000 2.614 315 V HA 0.364 4.486 4.120 0.004 0.000 0.291 315 V C 0.514 176.602 176.094 -0.010 0.000 1.049 315 V CA -0.175 62.121 62.300 -0.007 0.000 1.038 315 V CB 1.185 33.012 31.823 0.006 0.000 0.980 315 V HN 1.000 nan 8.190 nan 0.000 0.481 316 T N 2.996 117.538 114.554 -0.020 0.000 2.900 316 T HA 0.635 4.988 4.350 0.004 0.000 0.303 316 T C -2.740 171.936 174.700 -0.039 0.000 1.142 316 T CA -1.724 60.360 62.100 -0.027 0.000 1.007 316 T CB 1.799 70.653 68.868 -0.024 0.000 1.156 316 T HN 0.404 nan 8.240 nan 0.000 0.490 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 317 P CB 0.000 31.652 31.700 -0.080 0.000 0.726