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 3i5v_1_B DATA FIRST_RESID 9 DATA SEQUENCE DLKLVSHNVY MLSTVLYPNW GQYKRADLIG QSSYIKNNDV VIFNEAFDNG DATA SEQUENCE ASDKLLSNVK KEYPYQTPVL GRSQSGWDKT EGSYSSTVAE DGGVAIVSKY DATA SEQUENCE PIKEKIQHVF KSGcGFDNDS NKGFVYTKIE KNGKNVHVIG THTQSEDSRc DATA SEQUENCE GAGHDRKIRA EQMKEISDFV KKKNIPKDET VYIGGDLNVN KGTPEFKDML DATA SEQUENCE KNLNVNDVLY AGHNSTWDPQ SNSIAKYNYP NGKPEHLDYI FTDKDHKQPK DATA SEQUENCE QLVNEVVTEK PKPWDVDGYV YNDFSDHYPI KAYSK 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.333 176.300 0.054 0.000 2.045 9 D CA 0.000 54.062 54.000 0.104 0.000 0.868 9 D CB 0.000 40.831 40.800 0.051 0.000 0.688 10 L N 0.233 121.482 121.223 0.044 0.000 2.334 10 L HA 0.513 4.854 4.340 0.000 0.000 0.270 10 L C 0.241 177.080 176.870 -0.051 0.000 1.018 10 L CA -0.682 54.097 54.840 -0.101 0.000 0.811 10 L CB 1.711 43.544 42.059 -0.376 0.000 1.271 10 L HN -0.292 nan 8.230 nan 0.000 0.443 11 K N 3.852 124.238 120.400 -0.024 0.000 2.464 11 K HA 0.528 4.848 4.320 0.000 0.000 0.252 11 K C -1.142 175.456 176.600 -0.002 0.000 1.000 11 K CA -0.330 55.981 56.287 0.040 0.000 0.951 11 K CB 1.210 33.754 32.500 0.072 0.000 1.183 11 K HN 0.378 nan 8.250 nan 0.000 0.445 12 L N 1.810 123.005 121.223 -0.046 0.000 2.331 12 L HA 0.677 5.017 4.340 0.000 0.000 0.268 12 L C -0.169 176.677 176.870 -0.040 0.000 1.015 12 L CA -1.462 53.324 54.840 -0.090 0.000 0.807 12 L CB 1.597 43.548 42.059 -0.180 0.000 1.293 12 L HN 0.190 nan 8.230 nan 0.000 0.451 13 V N 0.174 120.033 119.914 -0.091 0.000 2.733 13 V HA 0.321 4.441 4.120 0.000 0.000 0.306 13 V C -0.640 175.382 176.094 -0.120 0.000 1.084 13 V CA -0.449 61.811 62.300 -0.066 0.000 0.905 13 V CB 2.117 33.923 31.823 -0.027 0.000 1.010 13 V HN 0.787 nan 8.190 nan 0.000 0.424 14 S N 3.561 119.219 115.700 -0.071 0.000 2.640 14 S HA 0.562 5.033 4.470 0.000 0.000 0.320 14 S C -1.089 173.519 174.600 0.014 0.000 1.097 14 S CA -0.431 57.732 58.200 -0.060 0.000 1.092 14 S CB 0.342 63.519 63.200 -0.038 0.000 0.988 14 S HN 0.905 nan 8.310 nan 0.000 0.470 15 H N 4.215 123.256 119.070 -0.047 0.000 2.505 15 H HA 0.385 4.942 4.556 0.001 0.000 0.338 15 H C -0.262 175.076 175.328 0.017 0.000 1.057 15 H CA -0.869 55.198 56.048 0.031 0.000 1.202 15 H CB 0.790 30.643 29.762 0.152 0.000 1.466 15 H HN 0.569 nan 8.280 nan 0.000 0.499 16 N N 4.763 123.620 118.700 0.261 0.000 2.415 16 N HA -0.042 4.698 4.740 0.000 0.000 0.250 16 N C 1.036 176.490 175.510 -0.092 0.000 1.127 16 N CA 0.038 53.056 53.050 -0.053 0.000 0.945 16 N CB 0.988 39.258 38.487 -0.362 0.000 1.196 16 N HN 0.564 nan 8.380 nan 0.000 0.499 17 V N 2.561 122.360 119.914 -0.192 0.000 3.306 17 V HA 0.048 4.168 4.120 0.000 0.000 0.264 17 V C 0.604 176.631 176.094 -0.112 0.000 1.149 17 V CA 0.156 62.280 62.300 -0.294 0.000 1.143 17 V CB -1.582 30.076 31.823 -0.275 0.000 0.767 17 V HN 0.697 nan 8.190 nan 0.000 0.476 18 Y N -0.417 119.732 120.300 -0.252 0.000 3.178 18 Y HA -0.235 4.316 4.550 0.001 0.000 0.200 18 Y C 0.395 176.181 175.900 -0.189 0.000 1.427 18 Y CA 0.237 58.206 58.100 -0.218 0.000 1.250 18 Y CB -1.735 36.587 38.460 -0.230 0.000 1.421 18 Y HN 0.465 nan 8.280 nan 0.000 0.506 19 M N 2.398 121.861 119.600 -0.228 0.000 3.590 19 M HA 0.329 4.809 4.480 0.000 0.000 0.214 19 M C -0.145 176.088 176.300 -0.112 0.000 1.306 19 M CA 0.258 55.425 55.300 -0.221 0.000 1.479 19 M CB -0.236 32.229 32.600 -0.224 0.000 1.083 19 M HN 0.256 nan 8.290 nan 0.000 0.617 20 L N -0.400 120.674 121.223 -0.249 0.000 2.492 20 L HA 0.070 4.410 4.340 0.000 0.000 0.280 20 L C 1.073 177.978 176.870 0.059 0.000 1.240 20 L CA -0.181 54.562 54.840 -0.160 0.000 0.831 20 L CB 0.228 41.956 42.059 -0.552 0.000 1.100 20 L HN 0.385 nan 8.230 nan 0.000 0.505 21 S N 0.083 115.912 115.700 0.214 0.000 2.544 21 S HA -0.019 4.451 4.470 0.000 0.000 0.290 21 S C 1.299 176.049 174.600 0.250 0.000 1.276 21 S CA -0.191 58.153 58.200 0.240 0.000 1.075 21 S CB 0.443 63.788 63.200 0.242 0.000 0.849 21 S HN 0.761 nan 8.310 nan 0.000 0.494 22 T N 2.724 117.372 114.554 0.157 0.000 3.113 22 T HA -0.008 4.342 4.350 0.000 0.000 0.263 22 T C 1.476 176.241 174.700 0.107 0.000 1.143 22 T CA 0.762 62.955 62.100 0.155 0.000 1.090 22 T CB -0.168 68.820 68.868 0.201 0.000 0.922 22 T HN 0.431 nan 8.240 nan 0.000 0.521 23 V N 0.426 120.390 119.914 0.082 0.000 2.500 23 V HA 0.156 4.276 4.120 0.000 0.000 0.243 23 V C 2.110 178.174 176.094 -0.051 0.000 1.039 23 V CA 0.894 63.208 62.300 0.023 0.000 1.053 23 V CB -0.281 31.555 31.823 0.022 0.000 0.695 23 V HN 0.369 nan 8.190 nan 0.000 0.463 24 L N -1.400 119.756 121.223 -0.111 0.000 2.554 24 L HA 0.207 4.547 4.340 0.000 0.000 0.225 24 L C -0.001 176.416 176.870 -0.756 0.000 1.104 24 L CA 0.908 55.477 54.840 -0.453 0.000 0.866 24 L CB -0.050 41.641 42.059 -0.614 0.000 1.047 24 L HN 0.386 nan 8.230 nan 0.000 0.468 25 Y N -2.721 117.598 120.300 0.032 0.000 2.569 25 Y HA 0.337 4.888 4.550 0.001 0.000 0.310 25 Y C -2.006 173.906 175.900 0.020 0.000 1.021 25 Y CA -1.999 56.126 58.100 0.042 0.000 1.152 25 Y CB -0.048 38.494 38.460 0.137 0.000 1.140 25 Y HN -0.073 nan 8.280 nan 0.000 0.621 26 P HA -0.090 nan 4.420 nan 0.000 0.222 26 P C -0.347 176.967 177.300 0.022 0.000 1.147 26 P CA 1.396 64.528 63.100 0.052 0.000 0.790 26 P CB 0.256 31.961 31.700 0.007 0.000 0.780 27 N N -1.384 117.257 118.700 -0.098 0.000 3.112 27 N HA 0.188 4.928 4.740 0.000 0.000 0.270 27 N C -0.505 174.788 175.510 -0.361 0.000 1.385 27 N CA -0.309 52.630 53.050 -0.184 0.000 0.986 27 N CB -0.015 38.321 38.487 -0.250 0.000 1.261 27 N HN 0.166 nan 8.380 nan 0.000 0.495 28 W N 0.021 121.336 121.300 0.025 0.000 2.324 28 W HA 0.254 4.914 4.660 -0.000 0.000 0.316 28 W C 1.009 177.548 176.519 0.035 0.000 0.927 28 W CA -0.791 56.556 57.345 0.002 0.000 1.438 28 W CB 1.154 30.553 29.460 -0.102 0.000 1.085 28 W HN 0.371 nan 8.180 nan 0.000 0.532 29 G N 1.754 110.702 108.800 0.246 0.000 2.272 29 G HA2 -0.390 3.570 3.960 0.000 0.000 0.280 29 G HA3 -0.390 3.570 3.960 0.000 0.000 0.280 29 G C 0.653 175.522 174.900 -0.052 0.000 1.067 29 G CA 0.661 45.817 45.100 0.093 0.000 0.902 29 G HN 0.293 nan 8.290 nan 0.000 0.500 30 Q N -1.240 118.570 119.800 0.017 0.000 2.096 30 Q HA -0.084 4.257 4.340 0.000 0.000 0.204 30 Q C 2.147 178.031 176.000 -0.193 0.000 0.982 30 Q CA 2.317 58.047 55.803 -0.122 0.000 0.850 30 Q CB -0.239 28.403 28.738 -0.160 0.000 0.901 30 Q HN 0.791 nan 8.270 nan 0.000 0.422 31 Y N 0.064 120.307 120.300 -0.096 0.000 2.220 31 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 31 Y C 2.258 178.083 175.900 -0.125 0.000 1.129 31 Y CA 1.209 59.253 58.100 -0.093 0.000 1.161 31 Y CB -0.078 38.347 38.460 -0.057 0.000 0.997 31 Y HN -0.044 nan 8.280 nan 0.000 0.522 32 K N 0.758 121.156 120.400 -0.004 0.000 2.020 32 K HA -0.186 4.134 4.320 0.000 0.000 0.212 32 K C 2.077 178.535 176.600 -0.236 0.000 1.050 32 K CA 1.694 57.898 56.287 -0.137 0.000 0.929 32 K CB -0.186 32.150 32.500 -0.274 0.000 0.714 32 K HN 0.106 nan 8.250 nan 0.000 0.443 33 R N -0.491 119.780 120.500 -0.382 0.000 2.120 33 R HA -0.062 4.278 4.340 0.000 0.000 0.234 33 R C 2.270 178.489 176.300 -0.136 0.000 1.123 33 R CA 1.055 56.949 56.100 -0.344 0.000 0.975 33 R CB -0.380 29.676 30.300 -0.406 0.000 0.866 33 R HN 0.288 nan 8.270 nan 0.000 0.446 34 A N 1.399 124.126 122.820 -0.155 0.000 1.978 34 A HA -0.200 4.120 4.320 0.000 0.000 0.220 34 A C 1.464 179.004 177.584 -0.072 0.000 1.170 34 A CA 1.748 53.697 52.037 -0.147 0.000 0.636 34 A CB -0.253 18.631 19.000 -0.195 0.000 0.810 34 A HN 0.170 nan 8.150 nan 0.000 0.448 35 D N -0.170 120.208 120.400 -0.038 0.000 2.103 35 D HA -0.080 4.560 4.640 0.000 0.000 0.199 35 D C 1.943 178.278 176.300 0.059 0.000 0.978 35 D CA 0.678 54.681 54.000 0.006 0.000 0.829 35 D CB -0.291 40.517 40.800 0.014 0.000 0.981 35 D HN 0.205 nan 8.370 nan 0.000 0.464 36 L N 1.088 122.361 121.223 0.083 0.000 2.013 36 L HA -0.152 4.188 4.340 0.000 0.000 0.212 36 L C 2.538 179.668 176.870 0.434 0.000 1.073 36 L CA 1.239 56.224 54.840 0.242 0.000 0.753 36 L CB -1.195 40.960 42.059 0.160 0.000 0.890 36 L HN 0.116 nan 8.230 nan 0.000 0.432 37 I N -0.614 120.156 120.570 0.334 0.000 2.226 37 I HA -0.230 3.940 4.170 0.000 0.000 0.245 37 I C 2.531 178.615 176.117 -0.054 0.000 1.100 37 I CA 1.343 62.713 61.300 0.116 0.000 1.374 37 I CB -0.752 37.286 38.000 0.064 0.000 1.057 37 I HN 0.312 nan 8.210 nan 0.000 0.413 38 G N -0.209 108.585 108.800 -0.010 0.000 2.422 38 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 38 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 38 G C 1.455 176.350 174.900 -0.009 0.000 1.146 38 G CA 0.407 45.492 45.100 -0.027 0.000 0.769 38 G HN 0.297 nan 8.290 nan 0.000 0.547 39 Q N 0.515 120.343 119.800 0.046 0.000 2.322 39 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 39 Q C 1.390 177.443 176.000 0.089 0.000 0.923 39 Q CA -0.055 55.788 55.803 0.066 0.000 0.949 39 Q CB 0.361 29.155 28.738 0.093 0.000 1.039 39 Q HN 0.548 nan 8.270 nan 0.000 0.496 40 S N -2.328 113.390 115.700 0.030 0.000 2.661 40 S HA 0.323 4.794 4.470 0.000 0.000 0.265 40 S C 0.908 175.476 174.600 -0.052 0.000 1.225 40 S CA -0.407 57.806 58.200 0.021 0.000 0.986 40 S CB 1.390 64.413 63.200 -0.294 0.000 1.008 40 S HN 0.043 nan 8.310 nan 0.000 0.565 41 S N -0.225 115.489 115.700 0.023 0.000 2.502 41 S HA 0.117 4.588 4.470 0.000 0.000 0.215 41 S C 1.282 175.890 174.600 0.014 0.000 1.009 41 S CA 0.172 58.392 58.200 0.034 0.000 0.908 41 S CB -0.449 62.810 63.200 0.099 0.000 0.801 41 S HN 0.833 nan 8.310 nan 0.000 0.505 42 Y N 1.735 122.003 120.300 -0.053 0.000 2.365 42 Y HA 0.199 4.749 4.550 0.000 0.000 0.293 42 Y C 1.651 177.530 175.900 -0.036 0.000 1.119 42 Y CA 0.209 58.275 58.100 -0.056 0.000 1.203 42 Y CB -0.870 37.529 38.460 -0.100 0.000 1.026 42 Y HN 0.198 nan 8.280 nan 0.000 0.549 43 I N 1.027 121.131 120.570 -0.777 0.000 3.001 43 I HA 0.030 4.200 4.170 0.000 0.000 0.268 43 I C 0.579 176.667 176.117 -0.049 0.000 1.267 43 I CA -0.161 60.877 61.300 -0.437 0.000 1.472 43 I CB -1.235 36.484 38.000 -0.467 0.000 1.089 43 I HN 0.227 nan 8.210 nan 0.000 0.468 44 K N 0.791 121.169 120.400 -0.037 0.000 2.098 44 K HA 0.323 4.643 4.320 0.000 0.000 0.258 44 K C 0.282 176.915 176.600 0.055 0.000 0.973 44 K CA -0.722 55.593 56.287 0.047 0.000 0.898 44 K CB 0.632 33.130 32.500 -0.004 0.000 1.057 44 K HN -0.042 nan 8.250 nan 0.000 0.447 45 N N 0.962 119.679 118.700 0.029 0.000 2.738 45 N HA -0.192 4.548 4.740 0.000 0.000 0.249 45 N C -1.666 173.887 175.510 0.071 0.000 1.047 45 N CA 0.804 53.862 53.050 0.014 0.000 0.707 45 N CB -1.477 37.009 38.487 -0.002 0.000 0.937 45 N HN 0.890 nan 8.380 nan 0.000 0.545 46 N N -0.856 117.950 118.700 0.175 0.000 2.619 46 N HA 0.427 5.167 4.740 0.000 0.000 0.294 46 N C 0.317 175.999 175.510 0.286 0.000 1.279 46 N CA -0.719 52.458 53.050 0.212 0.000 0.867 46 N CB 0.697 39.303 38.487 0.200 0.000 1.329 46 N HN -0.067 nan 8.380 nan 0.000 0.557 47 D N -0.630 119.929 120.400 0.265 0.000 2.431 47 D HA 0.175 4.816 4.640 0.000 0.000 0.235 47 D C -0.349 176.168 176.300 0.361 0.000 0.980 47 D CA 0.909 55.109 54.000 0.332 0.000 0.912 47 D CB 0.630 41.562 40.800 0.221 0.000 1.056 47 D HN 0.079 nan 8.370 nan 0.000 0.494 48 V N 1.053 121.058 119.914 0.153 0.000 2.760 48 V HA 0.436 4.557 4.120 0.000 0.000 0.309 48 V C -0.617 175.355 176.094 -0.203 0.000 1.077 48 V CA -0.837 61.464 62.300 0.002 0.000 0.910 48 V CB 3.013 34.806 31.823 -0.050 0.000 1.008 48 V HN -0.250 nan 8.190 nan 0.000 0.424 49 V N 5.406 125.084 119.914 -0.394 0.000 2.531 49 V HA 0.554 4.674 4.120 0.000 0.000 0.301 49 V C -0.504 175.229 176.094 -0.603 0.000 1.034 49 V CA -0.412 61.532 62.300 -0.592 0.000 0.865 49 V CB 1.920 33.175 31.823 -0.946 0.000 0.995 49 V HN 0.703 nan 8.190 nan 0.000 0.424 50 I N 5.096 125.364 120.570 -0.503 0.000 2.355 50 I HA 0.472 4.642 4.170 0.000 0.000 0.288 50 I C -0.810 175.074 176.117 -0.388 0.000 0.999 50 I CA -0.184 60.909 61.300 -0.345 0.000 1.163 50 I CB 1.053 38.973 38.000 -0.135 0.000 1.316 50 I HN 0.366 nan 8.210 nan 0.000 0.454 51 F N 4.387 124.302 119.950 -0.058 0.000 2.399 51 F HA 0.477 5.005 4.527 0.000 0.000 0.328 51 F C 0.533 176.252 175.800 -0.134 0.000 1.084 51 F CA -0.512 57.433 58.000 -0.092 0.000 1.053 51 F CB 0.890 39.818 39.000 -0.120 0.000 1.209 51 F HN 0.409 nan 8.300 nan 0.000 0.502 52 N N 0.532 119.235 118.700 0.005 0.000 2.262 52 N HA 0.236 4.976 4.740 0.000 0.000 0.295 52 N C -0.631 174.652 175.510 -0.378 0.000 1.161 52 N CA -0.636 52.270 53.050 -0.239 0.000 0.767 52 N CB 1.962 40.220 38.487 -0.382 0.000 1.499 52 N HN 0.626 nan 8.380 nan 0.000 0.476 53 E N -0.469 119.360 120.200 -0.618 0.000 2.586 53 E HA -0.237 4.113 4.350 0.000 0.000 0.259 53 E C -0.591 175.550 176.600 -0.765 0.000 1.107 53 E CA 0.460 56.307 56.400 -0.922 0.000 0.754 53 E CB -1.040 28.517 29.700 -0.239 0.000 1.335 53 E HN 0.582 nan 8.360 nan 0.000 0.411 54 A N 0.066 122.514 122.820 -0.620 0.000 3.033 54 A HA 0.325 4.645 4.320 0.000 0.000 0.250 54 A C 0.851 178.250 177.584 -0.308 0.000 1.633 54 A CA -0.187 51.619 52.037 -0.384 0.000 1.290 54 A CB -0.853 17.975 19.000 -0.286 0.000 1.048 54 A HN 0.310 nan 8.150 nan 0.000 0.648 55 F N -0.006 119.904 119.950 -0.066 0.000 2.128 55 F HA -0.079 4.448 4.527 0.000 0.000 0.295 55 F C 1.284 177.062 175.800 -0.036 0.000 1.100 55 F CA 0.694 58.676 58.000 -0.029 0.000 1.260 55 F CB -0.129 38.858 39.000 -0.021 0.000 1.009 55 F HN 0.433 nan 8.300 nan 0.000 0.476 56 D N 0.766 121.229 120.400 0.106 0.000 2.412 56 D HA -0.046 4.594 4.640 0.000 0.000 0.257 56 D C 0.903 177.181 176.300 -0.037 0.000 1.217 56 D CA 0.152 54.166 54.000 0.024 0.000 0.897 56 D CB 0.343 41.111 40.800 -0.052 0.000 1.132 56 D HN -0.036 nan 8.370 nan 0.000 0.493 57 N N 3.100 121.804 118.700 0.008 0.000 2.104 57 N HA -0.103 4.637 4.740 0.000 0.000 0.190 57 N C 1.839 177.324 175.510 -0.042 0.000 1.024 57 N CA 1.280 54.329 53.050 -0.002 0.000 0.853 57 N CB -0.575 37.933 38.487 0.035 0.000 1.008 57 N HN 0.590 nan 8.380 nan 0.000 0.424 58 G N 0.605 109.386 108.800 -0.031 0.000 2.484 58 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 58 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 58 G C 1.633 176.382 174.900 -0.251 0.000 1.219 58 G CA 1.485 46.577 45.100 -0.012 0.000 0.791 58 G HN 0.455 nan 8.290 nan 0.000 0.550 59 A N 0.991 123.417 122.820 -0.657 0.000 1.940 59 A HA -0.052 4.268 4.320 0.000 0.000 0.219 59 A C 2.733 180.078 177.584 -0.399 0.000 1.176 59 A CA 2.784 54.360 52.037 -0.769 0.000 0.631 59 A CB -0.739 17.758 19.000 -0.838 0.000 0.814 59 A HN 0.822 nan 8.150 nan 0.000 0.446 60 S N -0.207 115.309 115.700 -0.305 0.000 2.402 60 S HA -0.149 4.321 4.470 0.000 0.000 0.229 60 S C 1.370 175.840 174.600 -0.217 0.000 1.021 60 S CA 1.356 59.392 58.200 -0.272 0.000 0.974 60 S CB -0.420 62.655 63.200 -0.208 0.000 0.800 60 S HN 0.467 nan 8.310 nan 0.000 0.484 61 D N 1.724 122.033 120.400 -0.152 0.000 2.178 61 D HA 0.016 4.657 4.640 0.000 0.000 0.202 61 D C 1.988 178.228 176.300 -0.099 0.000 0.974 61 D CA 0.910 54.850 54.000 -0.099 0.000 0.841 61 D CB -0.060 40.711 40.800 -0.049 0.000 0.953 61 D HN 0.313 nan 8.370 nan 0.000 0.478 62 K N 0.468 120.800 120.400 -0.113 0.000 2.062 62 K HA -0.043 4.277 4.320 0.000 0.000 0.205 62 K C 2.087 178.609 176.600 -0.130 0.000 1.051 62 K CA 0.152 56.389 56.287 -0.083 0.000 0.941 62 K CB -0.884 31.591 32.500 -0.043 0.000 0.719 62 K HN 0.165 nan 8.250 nan 0.000 0.440 63 L N 1.540 122.632 121.223 -0.219 0.000 1.989 63 L HA -0.134 4.206 4.340 0.000 0.000 0.211 63 L C 2.101 178.815 176.870 -0.260 0.000 1.071 63 L CA 1.545 56.204 54.840 -0.302 0.000 0.749 63 L CB -0.710 41.042 42.059 -0.511 0.000 0.890 63 L HN 0.074 nan 8.230 nan 0.000 0.431 64 L N -0.604 120.478 121.223 -0.235 0.000 2.083 64 L HA -0.195 4.146 4.340 0.000 0.000 0.209 64 L C 2.493 179.332 176.870 -0.052 0.000 1.083 64 L CA 1.569 56.338 54.840 -0.119 0.000 0.752 64 L CB -0.659 41.344 42.059 -0.093 0.000 0.899 64 L HN 0.551 nan 8.230 nan 0.000 0.433 65 S N -1.981 113.683 115.700 -0.061 0.000 2.528 65 S HA -0.022 4.448 4.470 0.000 0.000 0.219 65 S C 1.461 176.044 174.600 -0.028 0.000 0.985 65 S CA 0.405 58.582 58.200 -0.037 0.000 0.914 65 S CB -0.350 62.828 63.200 -0.036 0.000 0.776 65 S HN 0.340 nan 8.310 nan 0.000 0.526 66 N N 1.020 119.698 118.700 -0.037 0.000 2.459 66 N HA 0.109 4.849 4.740 0.000 0.000 0.181 66 N C 1.061 176.575 175.510 0.006 0.000 1.046 66 N CA 0.698 53.734 53.050 -0.023 0.000 0.904 66 N CB 0.079 38.541 38.487 -0.041 0.000 0.964 66 N HN 0.329 nan 8.380 nan 0.000 0.444 67 V N -0.789 119.143 119.914 0.029 0.000 3.645 67 V HA 0.099 4.219 4.120 0.000 0.000 0.275 67 V C 1.803 177.972 176.094 0.124 0.000 1.356 67 V CA 0.177 62.546 62.300 0.115 0.000 1.051 67 V CB 0.290 32.207 31.823 0.157 0.000 0.828 67 V HN 0.057 nan 8.190 nan 0.000 0.441 68 K N 1.739 122.166 120.400 0.046 0.000 2.127 68 K HA -0.249 4.071 4.320 0.000 0.000 0.208 68 K C 2.082 178.666 176.600 -0.026 0.000 1.047 68 K CA 1.958 58.249 56.287 0.007 0.000 0.927 68 K CB -0.223 32.260 32.500 -0.028 0.000 0.716 68 K HN 0.435 nan 8.250 nan 0.000 0.450 69 K N 0.361 120.742 120.400 -0.032 0.000 1.984 69 K HA -0.201 4.120 4.320 0.000 0.000 0.209 69 K C 2.123 178.653 176.600 -0.116 0.000 1.046 69 K CA 1.915 58.158 56.287 -0.073 0.000 0.934 69 K CB -0.191 32.272 32.500 -0.062 0.000 0.717 69 K HN 0.273 nan 8.250 nan 0.000 0.438 70 E N -0.799 119.332 120.200 -0.115 0.000 2.106 70 E HA -0.145 4.205 4.350 0.000 0.000 0.192 70 E C -0.306 175.962 176.600 -0.553 0.000 0.984 70 E CA 0.946 57.154 56.400 -0.320 0.000 0.806 70 E CB 0.164 29.679 29.700 -0.308 0.000 0.750 70 E HN 0.332 nan 8.360 nan 0.000 0.458 71 Y N -0.748 119.524 120.300 -0.046 0.000 2.863 71 Y HA 0.279 4.829 4.550 0.000 0.000 0.348 71 Y C -2.087 173.783 175.900 -0.050 0.000 1.028 71 Y CA -2.348 55.740 58.100 -0.020 0.000 1.213 71 Y CB 1.397 39.862 38.460 0.008 0.000 1.120 71 Y HN 0.096 nan 8.280 nan 0.000 0.598 72 P HA -0.139 nan 4.420 nan 0.000 0.217 72 P C -0.535 176.570 177.300 -0.325 0.000 1.151 72 P CA 1.382 64.303 63.100 -0.298 0.000 0.828 72 P CB 0.143 31.474 31.700 -0.616 0.000 0.788 73 Y N 0.526 120.835 120.300 0.015 0.000 2.477 73 Y HA 0.353 4.903 4.550 0.000 0.000 0.349 73 Y C 0.935 176.845 175.900 0.018 0.000 0.977 73 Y CA -0.191 57.914 58.100 0.009 0.000 1.214 73 Y CB -0.023 38.445 38.460 0.013 0.000 1.124 73 Y HN -0.016 nan 8.280 nan 0.000 0.521 74 Q N 1.115 120.966 119.800 0.084 0.000 2.433 74 Q HA 0.572 4.912 4.340 0.000 0.000 0.279 74 Q C -0.418 175.558 176.000 -0.039 0.000 1.105 74 Q CA -1.234 54.592 55.803 0.038 0.000 0.815 74 Q CB 2.517 31.267 28.738 0.020 0.000 1.403 74 Q HN 0.681 nan 8.270 nan 0.000 0.435 75 T N -2.191 112.320 114.554 -0.071 0.000 2.936 75 T HA 0.648 4.998 4.350 0.000 0.000 0.282 75 T C -2.379 172.152 174.700 -0.283 0.000 1.003 75 T CA -1.880 60.072 62.100 -0.248 0.000 1.005 75 T CB 1.061 69.820 68.868 -0.181 0.000 1.097 75 T HN 0.193 nan 8.240 nan 0.000 0.532 76 P HA 0.305 nan 4.420 nan 0.000 0.282 76 P C -0.743 176.586 177.300 0.048 0.000 1.286 76 P CA -0.698 62.225 63.100 -0.294 0.000 0.777 76 P CB 0.179 31.590 31.700 -0.481 0.000 1.184 77 V N 1.861 121.877 119.914 0.169 0.000 2.461 77 V HA 0.058 4.179 4.120 0.000 0.000 0.275 77 V C 0.729 177.062 176.094 0.399 0.000 1.047 77 V CA -0.667 61.773 62.300 0.233 0.000 0.955 77 V CB 0.564 32.455 31.823 0.113 0.000 0.988 77 V HN 0.434 nan 8.190 nan 0.000 0.471 78 L N 5.505 126.945 121.223 0.362 0.000 2.615 78 L HA 0.125 4.465 4.340 0.000 0.000 0.284 78 L C 1.282 178.229 176.870 0.129 0.000 1.237 78 L CA 1.945 56.884 54.840 0.165 0.000 0.905 78 L CB -0.255 41.817 42.059 0.022 0.000 1.149 78 L HN 1.048 nan 8.230 nan 0.000 0.499 79 G N 4.194 113.053 108.800 0.099 0.000 2.253 79 G HA2 -0.398 3.562 3.960 0.000 0.000 0.251 79 G HA3 -0.398 3.562 3.960 0.000 0.000 0.251 79 G C 1.122 176.150 174.900 0.213 0.000 0.998 79 G CA 0.740 45.915 45.100 0.125 0.000 0.621 79 G HN 0.759 nan 8.290 nan 0.000 0.524 80 R N 1.842 122.501 120.500 0.265 0.000 2.075 80 R HA 0.215 4.555 4.340 0.000 0.000 0.230 80 R C 1.840 178.313 176.300 0.287 0.000 1.140 80 R CA 2.564 58.805 56.100 0.235 0.000 0.928 80 R CB -0.376 30.051 30.300 0.212 0.000 0.834 80 R HN 0.997 nan 8.270 nan 0.000 0.429 81 S N -2.460 113.455 115.700 0.360 0.000 2.697 81 S HA 0.274 4.744 4.470 0.000 0.000 0.289 81 S C 0.199 174.950 174.600 0.251 0.000 1.149 81 S CA -0.874 57.510 58.200 0.307 0.000 0.850 81 S CB 1.663 64.981 63.200 0.196 0.000 1.151 81 S HN 0.271 nan 8.310 nan 0.000 0.491 82 Q N -0.130 119.708 119.800 0.064 0.000 2.352 82 Q HA 0.348 4.689 4.340 0.000 0.000 0.212 82 Q C -0.350 175.715 176.000 0.109 0.000 0.888 82 Q CA 0.095 55.825 55.803 -0.122 0.000 0.934 82 Q CB 0.504 29.067 28.738 -0.293 0.000 1.093 82 Q HN 0.742 nan 8.270 nan 0.000 0.523 83 S N -1.088 114.689 115.700 0.129 0.000 2.541 83 S HA 0.554 5.024 4.470 0.000 0.000 0.283 83 S C 0.484 175.099 174.600 0.025 0.000 1.196 83 S CA 0.016 58.264 58.200 0.080 0.000 1.062 83 S CB 1.525 64.747 63.200 0.037 0.000 1.009 83 S HN 0.492 nan 8.310 nan 0.000 0.502 84 G N 1.090 109.863 108.800 -0.045 0.000 2.179 84 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 84 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 84 G C -0.489 174.189 174.900 -0.370 0.000 0.990 84 G CA -0.619 44.344 45.100 -0.228 0.000 0.646 84 G HN 0.583 nan 8.290 nan 0.000 0.517 85 W N 0.298 121.593 121.300 -0.008 0.000 2.627 85 W HA 0.671 5.331 4.660 -0.001 0.000 0.339 85 W C 0.636 177.162 176.519 0.012 0.000 1.058 85 W CA -0.506 56.840 57.345 0.003 0.000 1.223 85 W CB 1.133 30.578 29.460 -0.025 0.000 1.389 85 W HN -0.040 nan 8.180 nan 0.000 0.541 86 D N 0.594 121.167 120.400 0.288 0.000 2.224 86 D HA -0.065 4.575 4.640 0.000 0.000 0.205 86 D C 0.525 176.926 176.300 0.169 0.000 0.965 86 D CA 1.438 55.552 54.000 0.190 0.000 0.852 86 D CB 0.333 41.247 40.800 0.189 0.000 0.947 86 D HN -0.049 nan 8.370 nan 0.000 0.494 87 K N -0.716 119.802 120.400 0.197 0.000 2.562 87 K HA 0.335 4.655 4.320 0.000 0.000 0.267 87 K C -1.672 174.934 176.600 0.011 0.000 0.938 87 K CA -0.395 55.953 56.287 0.102 0.000 0.840 87 K CB 2.125 34.694 32.500 0.114 0.000 1.390 87 K HN -0.193 nan 8.250 nan 0.000 0.428 88 T N 2.772 117.276 114.554 -0.083 0.000 2.906 88 T HA 0.389 4.739 4.350 0.000 0.000 0.302 88 T C -0.773 173.813 174.700 -0.190 0.000 1.002 88 T CA -0.632 61.325 62.100 -0.239 0.000 0.988 88 T CB 1.218 69.879 68.868 -0.346 0.000 0.972 88 T HN 0.400 nan 8.240 nan 0.000 0.447 89 E N 1.251 121.316 120.200 -0.225 0.000 2.303 89 E HA 0.765 5.115 4.350 0.000 0.000 0.254 89 E C 0.706 177.038 176.600 -0.447 0.000 0.979 89 E CA -1.012 55.274 56.400 -0.189 0.000 0.843 89 E CB 1.691 31.420 29.700 0.048 0.000 1.245 89 E HN 0.816 nan 8.360 nan 0.000 0.413 90 G N 0.418 108.925 108.800 -0.488 0.000 2.542 90 G HA2 -0.247 3.713 3.960 0.000 0.000 0.235 90 G HA3 -0.247 3.713 3.960 0.000 0.000 0.235 90 G C -0.273 174.466 174.900 -0.268 0.000 1.286 90 G CA -0.208 44.501 45.100 -0.652 0.000 0.904 90 G HN 0.389 nan 8.290 nan 0.000 0.577 91 S N 0.454 116.026 115.700 -0.212 0.000 2.979 91 S HA 0.403 4.873 4.470 0.000 0.000 0.210 91 S C -0.043 174.513 174.600 -0.075 0.000 1.364 91 S CA -0.152 57.994 58.200 -0.090 0.000 1.208 91 S CB -0.053 63.117 63.200 -0.049 0.000 1.167 91 S HN 0.658 nan 8.310 nan 0.000 0.519 92 Y N 3.213 123.404 120.300 -0.182 0.000 2.497 92 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 92 Y C 0.487 176.333 175.900 -0.090 0.000 1.199 92 Y CA 0.268 58.277 58.100 -0.152 0.000 1.425 92 Y CB 0.411 38.767 38.460 -0.175 0.000 1.291 92 Y HN 0.407 nan 8.280 nan 0.000 0.562 93 S N 1.971 117.349 115.700 -0.537 0.000 2.541 93 S HA 0.419 4.889 4.470 0.000 0.000 0.271 93 S C -0.650 173.706 174.600 -0.407 0.000 1.133 93 S CA -0.900 57.134 58.200 -0.277 0.000 0.876 93 S CB 1.669 64.773 63.200 -0.160 0.000 1.105 93 S HN 0.545 nan 8.310 nan 0.000 0.470 94 S N 1.056 116.688 115.700 -0.114 0.000 2.573 94 S HA 0.217 4.688 4.470 0.000 0.000 0.244 94 S C 0.842 175.416 174.600 -0.043 0.000 0.984 94 S CA 0.098 58.271 58.200 -0.045 0.000 1.001 94 S CB -0.233 63.024 63.200 0.094 0.000 0.788 94 S HN 0.975 nan 8.310 nan 0.000 0.456 95 T N -2.147 112.362 114.554 -0.075 0.000 3.288 95 T HA 0.389 4.739 4.350 0.000 0.000 0.293 95 T C -0.022 174.642 174.700 -0.060 0.000 1.008 95 T CA -0.300 61.771 62.100 -0.049 0.000 0.929 95 T CB 0.143 68.988 68.868 -0.038 0.000 1.152 95 T HN 0.089 nan 8.240 nan 0.000 0.517 96 V N 1.078 120.942 119.914 -0.083 0.000 2.667 96 V HA 0.792 4.912 4.120 0.000 0.000 0.308 96 V C 1.385 177.450 176.094 -0.048 0.000 1.048 96 V CA -0.236 62.018 62.300 -0.077 0.000 0.928 96 V CB 1.456 33.210 31.823 -0.116 0.000 1.004 96 V HN 0.415 nan 8.190 nan 0.000 0.444 97 A N 4.381 127.182 122.820 -0.031 0.000 1.930 97 A HA 0.066 4.386 4.320 0.000 0.000 0.217 97 A C 0.929 178.516 177.584 0.005 0.000 1.175 97 A CA 1.456 53.488 52.037 -0.009 0.000 0.627 97 A CB -0.109 18.891 19.000 0.000 0.000 0.815 97 A HN 0.842 nan 8.150 nan 0.000 0.443 98 E N -0.955 119.242 120.200 -0.004 0.000 2.416 98 E HA 0.431 4.781 4.350 0.000 0.000 0.273 98 E C -0.854 175.779 176.600 0.055 0.000 0.935 98 E CA -0.405 56.008 56.400 0.023 0.000 0.784 98 E CB 1.344 31.006 29.700 -0.063 0.000 1.301 98 E HN 0.326 nan 8.360 nan 0.000 0.454 99 D N 0.357 120.852 120.400 0.158 0.000 2.301 99 D HA 0.270 4.910 4.640 0.000 0.000 0.287 99 D C 1.027 177.485 176.300 0.264 0.000 1.179 99 D CA 0.247 54.348 54.000 0.167 0.000 1.060 99 D CB -0.355 40.554 40.800 0.182 0.000 1.135 99 D HN 0.473 nan 8.370 nan 0.000 0.531 100 G N -3.462 105.477 108.800 0.233 0.000 2.850 100 G HA2 0.399 4.359 3.960 0.000 0.000 0.211 100 G HA3 0.399 4.359 3.960 0.000 0.000 0.211 100 G C 1.164 176.184 174.900 0.200 0.000 1.124 100 G CA 0.249 45.495 45.100 0.242 0.000 0.769 100 G HN 1.094 nan 8.290 nan 0.000 0.535 101 G N -0.817 107.982 108.800 -0.002 0.000 2.179 101 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 101 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 101 G C 0.245 175.029 174.900 -0.193 0.000 0.977 101 G CA 0.378 45.216 45.100 -0.437 0.000 0.641 101 G HN 0.861 nan 8.290 nan 0.000 0.533 102 V N 0.747 120.658 119.914 -0.005 0.000 2.439 102 V HA 0.820 4.941 4.120 0.000 0.000 0.282 102 V C 0.501 176.675 176.094 0.133 0.000 1.039 102 V CA 0.064 62.402 62.300 0.064 0.000 0.913 102 V CB 1.331 33.217 31.823 0.106 0.000 0.983 102 V HN 1.434 nan 8.190 nan 0.000 0.460 103 A N 5.796 128.705 122.820 0.150 0.000 2.520 103 A HA 0.888 5.208 4.320 0.000 0.000 0.298 103 A C -1.128 176.542 177.584 0.142 0.000 1.051 103 A CA -0.526 51.620 52.037 0.181 0.000 0.690 103 A CB 1.414 20.521 19.000 0.177 0.000 1.281 103 A HN 0.710 nan 8.150 nan 0.000 0.402 104 I N 2.342 122.974 120.570 0.103 0.000 2.433 104 I HA 0.586 4.756 4.170 0.000 0.000 0.292 104 I C -0.180 175.949 176.117 0.020 0.000 1.001 104 I CA -1.054 60.257 61.300 0.017 0.000 1.119 104 I CB 1.943 39.960 38.000 0.029 0.000 1.289 104 I HN 0.614 nan 8.210 nan 0.000 0.438 105 V N 2.093 121.979 119.914 -0.046 0.000 3.046 105 V HA 0.886 5.007 4.120 0.000 0.000 0.316 105 V C -0.501 175.633 176.094 0.067 0.000 1.104 105 V CA -0.452 61.863 62.300 0.026 0.000 1.006 105 V CB 1.957 33.798 31.823 0.031 0.000 1.058 105 V HN 0.784 nan 8.190 nan 0.000 0.440 106 S N 0.410 116.272 115.700 0.271 0.000 2.535 106 S HA 0.439 4.910 4.470 0.000 0.000 0.272 106 S C 0.160 175.003 174.600 0.404 0.000 1.149 106 S CA -0.627 57.792 58.200 0.365 0.000 0.888 106 S CB 2.169 65.506 63.200 0.228 0.000 1.110 106 S HN 0.885 nan 8.310 nan 0.000 0.463 107 K N 1.292 121.840 120.400 0.247 0.000 2.288 107 K HA 0.040 4.360 4.320 0.000 0.000 0.201 107 K C -0.491 175.979 176.600 -0.218 0.000 1.048 107 K CA 1.069 57.259 56.287 -0.162 0.000 0.956 107 K CB 0.005 32.187 32.500 -0.530 0.000 0.746 107 K HN 0.585 nan 8.250 nan 0.000 0.461 108 Y N 0.314 120.628 120.300 0.022 0.000 2.487 108 Y HA 0.275 4.825 4.550 0.000 0.000 0.337 108 Y C -2.302 173.145 175.900 -0.755 0.000 1.076 108 Y CA -3.418 54.513 58.100 -0.282 0.000 1.115 108 Y CB 0.549 38.907 38.460 -0.170 0.000 1.235 108 Y HN -0.140 nan 8.280 nan 0.000 0.468 109 P HA -0.007 nan 4.420 nan 0.000 0.260 109 P C -0.604 176.465 177.300 -0.385 0.000 1.172 109 P CA 0.721 63.206 63.100 -1.026 0.000 0.760 109 P CB 0.258 31.663 31.700 -0.493 0.000 0.773 110 I N 4.647 125.100 120.570 -0.195 0.000 2.297 110 I HA 0.127 4.297 4.170 0.000 0.000 0.291 110 I C 1.374 177.480 176.117 -0.018 0.000 1.033 110 I CA -0.122 61.147 61.300 -0.051 0.000 1.253 110 I CB 0.837 38.854 38.000 0.029 0.000 1.396 110 I HN 0.248 nan 8.210 nan 0.000 0.476 111 K N 5.275 125.661 120.400 -0.023 0.000 2.358 111 K HA 0.248 4.568 4.320 0.000 0.000 0.197 111 K C 0.042 176.681 176.600 0.065 0.000 1.025 111 K CA 0.155 56.450 56.287 0.013 0.000 1.104 111 K CB 0.709 33.208 32.500 -0.003 0.000 0.855 111 K HN 0.596 nan 8.250 nan 0.000 0.531 112 E N 1.444 121.695 120.200 0.086 0.000 2.478 112 E HA 0.088 4.438 4.350 0.000 0.000 0.293 112 E C -2.017 174.708 176.600 0.207 0.000 1.011 112 E CA -0.633 55.872 56.400 0.175 0.000 0.834 112 E CB 1.190 31.050 29.700 0.266 0.000 1.226 112 E HN 0.049 nan 8.360 nan 0.000 0.419 113 K N 3.870 124.441 120.400 0.285 0.000 2.652 113 K HA 0.477 4.798 4.320 0.000 0.000 0.249 113 K C -1.176 175.758 176.600 0.557 0.000 0.986 113 K CA -0.759 55.767 56.287 0.399 0.000 0.867 113 K CB 1.013 33.689 32.500 0.293 0.000 1.201 113 K HN 0.196 nan 8.250 nan 0.000 0.450 114 I N 2.564 123.460 120.570 0.542 0.000 2.498 114 I HA 0.177 4.347 4.170 0.000 0.000 0.301 114 I C -0.044 176.060 176.117 -0.021 0.000 0.984 114 I CA -0.346 61.136 61.300 0.304 0.000 1.204 114 I CB 1.965 40.152 38.000 0.312 0.000 1.362 114 I HN 0.622 nan 8.210 nan 0.000 0.471 115 Q N 4.395 123.895 119.800 -0.500 0.000 2.309 115 Q HA 0.622 4.962 4.340 0.000 0.000 0.264 115 Q C -1.303 174.288 176.000 -0.682 0.000 1.008 115 Q CA -0.844 54.434 55.803 -0.875 0.000 0.853 115 Q CB 2.229 29.977 28.738 -1.651 0.000 1.314 115 Q HN 0.705 nan 8.270 nan 0.000 0.448 116 H N 1.115 119.591 119.070 -0.990 0.000 2.689 116 H HA 0.524 5.081 4.556 0.001 0.000 0.346 116 H C -1.623 173.155 175.328 -0.917 0.000 1.037 116 H CA -0.724 54.719 56.048 -1.009 0.000 1.234 116 H CB 1.718 30.511 29.762 -1.614 0.000 1.572 116 H HN 0.530 nan 8.280 nan 0.000 0.524 117 V N 5.916 125.359 119.914 -0.784 0.000 2.481 117 V HA 0.203 4.323 4.120 0.000 0.000 0.286 117 V C -0.206 175.649 176.094 -0.399 0.000 1.042 117 V CA -0.560 61.419 62.300 -0.534 0.000 0.928 117 V CB 0.622 32.264 31.823 -0.302 0.000 0.986 117 V HN 0.602 nan 8.190 nan 0.000 0.462 118 F N 3.011 122.964 119.950 0.004 0.000 2.506 118 F HA 0.264 4.791 4.527 0.000 0.000 0.351 118 F C 1.321 177.133 175.800 0.021 0.000 1.136 118 F CA -0.377 57.679 58.000 0.094 0.000 1.298 118 F CB 0.339 39.408 39.000 0.114 0.000 1.145 118 F HN 0.374 nan 8.300 nan 0.000 0.593 119 K N 0.666 121.223 120.400 0.262 0.000 2.103 119 K HA -0.027 4.293 4.320 0.000 0.000 0.204 119 K C 0.363 177.030 176.600 0.112 0.000 1.052 119 K CA 0.794 57.161 56.287 0.133 0.000 0.945 119 K CB -0.149 32.422 32.500 0.120 0.000 0.722 119 K HN 0.637 nan 8.250 nan 0.000 0.443 120 S N -0.861 114.919 115.700 0.133 0.000 2.565 120 S HA 0.810 5.280 4.470 0.000 0.000 0.290 120 S C 0.060 174.708 174.600 0.079 0.000 1.150 120 S CA -0.482 57.765 58.200 0.078 0.000 1.058 120 S CB 2.137 65.365 63.200 0.046 0.000 1.032 120 S HN 0.222 nan 8.310 nan 0.000 0.510 121 G N -0.228 108.602 108.800 0.051 0.000 2.633 121 G HA2 0.507 4.467 3.960 0.000 0.000 0.299 121 G HA3 0.507 4.467 3.960 0.000 0.000 0.299 121 G C -0.794 174.121 174.900 0.025 0.000 1.501 121 G CA -0.223 44.904 45.100 0.045 0.000 0.887 121 G HN 1.606 nan 8.290 nan 0.000 0.561 122 c N 0.597 119.211 118.600 0.023 0.000 2.971 122 c HA 1.045 5.615 4.570 0.000 0.000 0.310 122 c C 1.512 175.610 174.090 0.015 0.000 1.285 122 c CA 0.523 56.855 56.329 0.007 0.000 1.593 122 c CB 1.235 43.749 42.510 0.007 0.000 2.076 122 c HN 2.921 nan 8.230 nan 0.000 0.472 123 G N 1.238 110.028 108.800 -0.017 0.000 2.556 123 G HA2 -0.282 3.678 3.960 0.000 0.000 0.283 123 G HA3 -0.282 3.678 3.960 0.000 0.000 0.283 123 G C 0.083 174.947 174.900 -0.060 0.000 1.177 123 G CA 0.962 46.050 45.100 -0.021 0.000 0.978 123 G HN 1.018 nan 8.290 nan 0.000 0.554 124 F N 1.127 121.069 119.950 -0.013 0.000 2.186 124 F HA 0.076 4.603 4.527 0.000 0.000 0.299 124 F C 2.616 178.387 175.800 -0.048 0.000 1.090 124 F CA 1.925 59.910 58.000 -0.026 0.000 1.307 124 F CB -0.234 38.752 39.000 -0.024 0.000 1.019 124 F HN 0.299 nan 8.300 nan 0.000 0.489 125 D N -0.430 120.052 120.400 0.137 0.000 2.351 125 D HA -0.154 4.487 4.640 0.000 0.000 0.216 125 D C 1.925 178.249 176.300 0.040 0.000 0.968 125 D CA 0.555 54.593 54.000 0.063 0.000 0.899 125 D CB -0.442 40.388 40.800 0.050 0.000 0.907 125 D HN 0.129 nan 8.370 nan 0.000 0.514 126 N N 0.604 119.315 118.700 0.018 0.000 2.270 126 N HA -0.136 4.604 4.740 0.000 0.000 0.181 126 N C 0.366 175.862 175.510 -0.023 0.000 1.016 126 N CA 0.786 53.831 53.050 -0.008 0.000 0.870 126 N CB 0.082 38.548 38.487 -0.035 0.000 0.979 126 N HN -0.021 nan 8.380 nan 0.000 0.431 127 D N 0.026 120.409 120.400 -0.028 0.000 2.889 127 D HA 0.251 4.892 4.640 0.000 0.000 0.243 127 D C -0.874 175.411 176.300 -0.025 0.000 1.270 127 D CA -0.042 53.936 54.000 -0.036 0.000 0.838 127 D CB -0.079 40.691 40.800 -0.049 0.000 1.040 127 D HN -0.037 nan 8.370 nan 0.000 0.480 128 S N -0.936 114.753 115.700 -0.019 0.000 2.661 128 S HA 0.377 4.847 4.470 0.000 0.000 0.285 128 S C 0.055 174.642 174.600 -0.021 0.000 1.138 128 S CA -0.872 57.321 58.200 -0.013 0.000 0.855 128 S CB 1.480 64.682 63.200 0.004 0.000 1.136 128 S HN 0.127 nan 8.310 nan 0.000 0.484 129 N N 0.505 119.196 118.700 -0.014 0.000 2.671 129 N HA 0.162 4.902 4.740 0.000 0.000 0.303 129 N C -0.874 174.623 175.510 -0.021 0.000 1.351 129 N CA -0.101 52.907 53.050 -0.071 0.000 0.991 129 N CB 0.202 38.596 38.487 -0.156 0.000 1.307 129 N HN 0.294 nan 8.380 nan 0.000 0.512 130 K N 0.337 120.768 120.400 0.053 0.000 2.382 130 K HA 0.397 4.717 4.320 0.000 0.000 0.275 130 K C 0.540 177.080 176.600 -0.099 0.000 1.009 130 K CA -0.150 56.194 56.287 0.095 0.000 0.970 130 K CB 1.178 33.799 32.500 0.202 0.000 0.934 130 K HN 0.248 nan 8.250 nan 0.000 0.479 131 G N 1.535 110.137 108.800 -0.329 0.000 2.364 131 G HA2 0.359 4.320 3.960 0.000 0.000 0.286 131 G HA3 0.359 4.320 3.960 0.000 0.000 0.286 131 G C -1.724 172.859 174.900 -0.529 0.000 1.241 131 G CA -0.916 43.487 45.100 -1.162 0.000 0.887 131 G HN 0.509 nan 8.290 nan 0.000 0.484 132 F N -1.054 118.586 119.950 -0.517 0.000 2.594 132 F HA 0.885 5.413 4.527 0.001 0.000 0.335 132 F C -0.570 175.125 175.800 -0.176 0.000 1.058 132 F CA -1.665 56.214 58.000 -0.201 0.000 0.981 132 F CB 2.010 40.943 39.000 -0.111 0.000 1.289 132 F HN 0.342 nan 8.300 nan 0.000 0.490 133 V N 2.506 122.518 119.914 0.164 0.000 2.349 133 V HA 0.205 4.325 4.120 0.000 0.000 0.284 133 V C -1.064 175.203 176.094 0.289 0.000 1.014 133 V CA -0.706 61.671 62.300 0.129 0.000 0.826 133 V CB 0.689 32.637 31.823 0.208 0.000 1.009 133 V HN 0.805 nan 8.190 nan 0.000 0.431 134 Y N 3.888 124.299 120.300 0.185 0.000 2.336 134 Y HA 0.586 5.136 4.550 0.000 0.000 0.331 134 Y C 0.368 176.440 175.900 0.287 0.000 1.211 134 Y CA 0.629 58.903 58.100 0.290 0.000 1.346 134 Y CB 1.441 40.145 38.460 0.407 0.000 1.271 134 Y HN 0.587 nan 8.280 nan 0.000 0.538 135 T N 6.467 120.601 114.554 -0.700 0.000 2.916 135 T HA 0.292 4.642 4.350 0.000 0.000 0.305 135 T C -1.648 172.611 174.700 -0.735 0.000 1.119 135 T CA -0.981 60.826 62.100 -0.488 0.000 1.008 135 T CB 0.908 69.692 68.868 -0.140 0.000 1.129 135 T HN 0.562 nan 8.240 nan 0.000 0.480 136 K N 5.087 125.258 120.400 -0.381 0.000 2.687 136 K HA 0.316 4.636 4.320 0.000 0.000 0.197 136 K C -0.160 176.320 176.600 -0.200 0.000 1.049 136 K CA -0.486 55.625 56.287 -0.293 0.000 1.030 136 K CB 0.196 32.680 32.500 -0.027 0.000 1.261 136 K HN 0.773 nan 8.250 nan 0.000 0.565 137 I N -0.425 120.023 120.570 -0.203 0.000 2.764 137 I HA 0.318 4.488 4.170 0.000 0.000 0.294 137 I C -0.371 175.647 176.117 -0.165 0.000 1.045 137 I CA -0.247 60.965 61.300 -0.146 0.000 1.340 137 I CB 1.096 39.040 38.000 -0.095 0.000 1.436 137 I HN 0.474 nan 8.210 nan 0.000 0.567 138 E N 5.340 125.458 120.200 -0.136 0.000 2.186 138 E HA 0.287 4.637 4.350 0.000 0.000 0.255 138 E C -1.316 175.213 176.600 -0.118 0.000 0.881 138 E CA -0.845 55.482 56.400 -0.122 0.000 0.752 138 E CB 1.109 30.756 29.700 -0.088 0.000 1.176 138 E HN 0.649 nan 8.360 nan 0.000 0.421 139 K N 4.342 124.623 120.400 -0.198 0.000 2.316 139 K HA 0.256 4.576 4.320 0.000 0.000 0.267 139 K C -0.583 175.915 176.600 -0.169 0.000 1.025 139 K CA -0.166 55.922 56.287 -0.330 0.000 0.896 139 K CB 0.227 32.308 32.500 -0.699 0.000 1.124 139 K HN 0.728 nan 8.250 nan 0.000 0.451 140 N N 3.573 122.238 118.700 -0.059 0.000 2.758 140 N HA -0.232 4.508 4.740 0.000 0.000 0.248 140 N C 0.379 175.876 175.510 -0.022 0.000 1.076 140 N CA 0.199 53.238 53.050 -0.019 0.000 0.696 140 N CB -1.020 37.450 38.487 -0.029 0.000 0.979 140 N HN 1.045 nan 8.380 nan 0.000 0.550 141 G N -0.785 108.002 108.800 -0.022 0.000 2.184 141 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 141 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 141 G C -0.026 174.862 174.900 -0.020 0.000 0.975 141 G CA 1.016 46.107 45.100 -0.016 0.000 0.642 141 G HN 0.492 nan 8.290 nan 0.000 0.536 142 K N 0.362 120.740 120.400 -0.037 0.000 2.138 142 K HA 0.492 4.812 4.320 0.000 0.000 0.263 142 K C -0.611 175.958 176.600 -0.053 0.000 0.965 142 K CA -0.959 55.310 56.287 -0.030 0.000 0.868 142 K CB 0.821 33.304 32.500 -0.028 0.000 1.083 142 K HN 0.052 nan 8.250 nan 0.000 0.443 143 N N 1.402 120.084 118.700 -0.031 0.000 2.444 143 N HA 0.231 4.971 4.740 0.000 0.000 0.271 143 N C -1.105 174.339 175.510 -0.109 0.000 1.069 143 N CA -0.292 52.701 53.050 -0.095 0.000 0.965 143 N CB 1.253 39.711 38.487 -0.048 0.000 1.092 143 N HN 0.196 nan 8.380 nan 0.000 0.476 144 V N 2.963 122.750 119.914 -0.212 0.000 2.604 144 V HA 0.367 4.487 4.120 0.000 0.000 0.305 144 V C -0.376 175.569 176.094 -0.248 0.000 1.043 144 V CA -0.851 61.395 62.300 -0.091 0.000 0.888 144 V CB 1.753 33.571 31.823 -0.007 0.000 0.995 144 V HN 0.618 nan 8.190 nan 0.000 0.429 145 H N 2.643 121.761 119.070 0.080 0.000 2.505 145 H HA 0.683 5.239 4.556 0.000 0.000 0.338 145 H C -1.252 174.127 175.328 0.085 0.000 1.057 145 H CA -0.542 55.528 56.048 0.036 0.000 1.202 145 H CB 2.431 32.268 29.762 0.124 0.000 1.466 145 H HN 0.395 nan 8.280 nan 0.000 0.499 146 V N 5.595 125.548 119.914 0.065 0.000 2.525 146 V HA 0.301 4.421 4.120 0.000 0.000 0.299 146 V C 0.038 176.183 176.094 0.085 0.000 1.034 146 V CA -0.571 61.794 62.300 0.107 0.000 0.863 146 V CB 2.083 33.925 31.823 0.032 0.000 0.999 146 V HN 0.625 nan 8.190 nan 0.000 0.423 147 I N 3.771 124.440 120.570 0.166 0.000 2.378 147 I HA 0.656 4.826 4.170 0.000 0.000 0.291 147 I C 0.632 176.847 176.117 0.164 0.000 0.992 147 I CA -0.333 61.082 61.300 0.192 0.000 1.154 147 I CB 2.012 40.126 38.000 0.191 0.000 1.315 147 I HN 0.730 nan 8.210 nan 0.000 0.448 148 G N 3.259 112.164 108.800 0.176 0.000 2.415 148 G HA2 0.616 4.576 3.960 0.000 0.000 0.327 148 G HA3 0.616 4.576 3.960 0.000 0.000 0.327 148 G C -0.822 174.207 174.900 0.215 0.000 1.182 148 G CA -0.213 44.979 45.100 0.154 0.000 0.924 148 G HN 0.498 nan 8.290 nan 0.000 0.470 149 T N -0.701 113.989 114.554 0.227 0.000 2.778 149 T HA 0.659 5.009 4.350 0.000 0.000 0.293 149 T C -1.667 173.246 174.700 0.356 0.000 1.144 149 T CA -0.631 61.659 62.100 0.316 0.000 1.010 149 T CB 1.617 70.715 68.868 0.383 0.000 1.325 149 T HN 0.702 nan 8.240 nan 0.000 0.515 150 H N 1.196 120.437 119.070 0.286 0.000 3.298 150 H HA 0.341 4.898 4.556 0.000 0.000 0.328 150 H C -0.467 175.053 175.328 0.320 0.000 1.278 150 H CA -0.556 55.635 56.048 0.238 0.000 1.609 150 H CB 0.656 30.516 29.762 0.163 0.000 2.082 150 H HN 0.848 nan 8.280 nan 0.000 0.465 151 T N 0.909 115.611 114.554 0.247 0.000 2.810 151 T HA 0.103 4.453 4.350 0.000 0.000 0.277 151 T C 0.589 175.267 174.700 -0.036 0.000 0.973 151 T CA -0.894 61.260 62.100 0.089 0.000 0.949 151 T CB 1.409 70.288 68.868 0.019 0.000 1.075 151 T HN 0.541 nan 8.240 nan 0.000 0.537 152 Q N 1.519 121.286 119.800 -0.056 0.000 2.269 152 Q HA 0.188 4.529 4.340 0.000 0.000 0.300 152 Q C -0.051 175.939 176.000 -0.017 0.000 1.070 152 Q CA 0.140 55.920 55.803 -0.038 0.000 0.957 152 Q CB -0.084 28.632 28.738 -0.036 0.000 1.131 152 Q HN 0.828 nan 8.270 nan 0.000 0.377 153 S N 2.652 118.342 115.700 -0.017 0.000 2.672 153 S HA 0.352 4.822 4.470 0.000 0.000 0.276 153 S C -0.579 174.022 174.600 0.003 0.000 1.207 153 S CA -1.007 57.195 58.200 0.003 0.000 1.002 153 S CB 0.904 64.108 63.200 0.007 0.000 0.998 153 S HN 0.671 nan 8.310 nan 0.000 0.542 154 E N 1.379 121.568 120.200 -0.018 0.000 2.341 154 E HA 0.053 4.403 4.350 0.000 0.000 0.256 154 E C -0.880 175.717 176.600 -0.005 0.000 1.125 154 E CA 0.157 56.543 56.400 -0.023 0.000 0.939 154 E CB 0.072 29.731 29.700 -0.068 0.000 0.991 154 E HN 0.431 nan 8.360 nan 0.000 0.458 155 D N 2.177 122.596 120.400 0.031 0.000 2.392 155 D HA 0.094 4.734 4.640 0.000 0.000 0.228 155 D C 0.284 176.620 176.300 0.061 0.000 1.074 155 D CA -0.353 53.688 54.000 0.070 0.000 0.838 155 D CB 1.373 42.236 40.800 0.106 0.000 1.067 155 D HN 0.173 nan 8.370 nan 0.000 0.511 156 S N 3.016 118.756 115.700 0.065 0.000 2.442 156 S HA -0.081 4.390 4.470 0.000 0.000 0.236 156 S C 1.078 175.715 174.600 0.062 0.000 1.007 156 S CA 0.804 59.038 58.200 0.058 0.000 0.965 156 S CB 0.188 63.430 63.200 0.069 0.000 0.773 156 S HN 0.436 nan 8.310 nan 0.000 0.504 157 R N 0.901 121.447 120.500 0.078 0.000 3.057 157 R HA 0.339 4.679 4.340 0.000 0.000 0.291 157 R C -1.016 175.301 176.300 0.028 0.000 1.394 157 R CA -0.155 55.977 56.100 0.053 0.000 1.630 157 R CB 0.502 30.840 30.300 0.064 0.000 1.268 157 R HN 0.429 nan 8.270 nan 0.000 0.621 158 c N -1.817 116.793 118.600 0.016 0.000 3.097 158 c HA 0.626 5.197 4.570 0.000 0.000 0.422 158 c C 0.610 174.690 174.090 -0.017 0.000 0.999 158 c CA -0.103 56.218 56.329 -0.014 0.000 1.235 158 c CB 0.401 42.911 42.510 -0.000 0.000 1.615 158 c HN 0.934 nan 8.230 nan 0.000 0.553 159 G N 3.105 111.849 108.800 -0.092 0.000 2.668 159 G HA2 0.292 4.253 3.960 0.000 0.000 0.266 159 G HA3 0.292 4.253 3.960 0.000 0.000 0.266 159 G C 0.739 175.681 174.900 0.071 0.000 1.328 159 G CA 0.851 45.882 45.100 -0.116 0.000 0.911 159 G HN 2.493 nan 8.290 nan 0.000 0.567 160 A N -1.522 121.439 122.820 0.235 0.000 2.134 160 A HA 0.645 4.965 4.320 0.000 0.000 0.223 160 A C 2.288 179.944 177.584 0.121 0.000 1.738 160 A CA 1.581 53.707 52.037 0.148 0.000 0.722 160 A CB -0.349 18.730 19.000 0.132 0.000 1.346 160 A HN 2.297 nan 8.150 nan 0.000 0.557 161 G N -1.917 106.946 108.800 0.105 0.000 3.805 161 G HA2 0.344 4.304 3.960 0.000 0.000 0.290 161 G HA3 0.344 4.304 3.960 0.000 0.000 0.290 161 G C 0.566 175.464 174.900 -0.004 0.000 1.077 161 G CA 0.098 45.214 45.100 0.027 0.000 0.852 161 G HN 0.534 nan 8.290 nan 0.000 0.531 162 H N 1.156 120.224 119.070 -0.005 0.000 2.423 162 H HA -0.090 4.467 4.556 0.001 0.000 0.297 162 H C 2.423 177.743 175.328 -0.012 0.000 1.075 162 H CA 1.794 57.837 56.048 -0.008 0.000 1.342 162 H CB 0.381 30.140 29.762 -0.006 0.000 1.395 162 H HN 0.464 nan 8.280 nan 0.000 0.530 163 D N 0.614 121.074 120.400 0.100 0.000 2.149 163 D HA -0.223 4.417 4.640 0.000 0.000 0.198 163 D C 2.157 178.462 176.300 0.009 0.000 0.990 163 D CA 1.238 55.264 54.000 0.045 0.000 0.839 163 D CB -0.375 40.446 40.800 0.036 0.000 0.948 163 D HN 0.381 nan 8.370 nan 0.000 0.460 164 R N 0.961 121.461 120.500 -0.001 0.000 2.075 164 R HA -0.046 4.294 4.340 0.000 0.000 0.232 164 R C 2.193 178.467 176.300 -0.043 0.000 1.126 164 R CA 1.090 57.178 56.100 -0.020 0.000 0.963 164 R CB 0.040 30.328 30.300 -0.019 0.000 0.858 164 R HN 0.073 nan 8.270 nan 0.000 0.435 165 K N 0.082 120.444 120.400 -0.062 0.000 2.148 165 K HA -0.051 4.269 4.320 0.000 0.000 0.204 165 K C 2.007 178.573 176.600 -0.058 0.000 1.050 165 K CA 1.277 57.517 56.287 -0.079 0.000 0.942 165 K CB -0.005 32.411 32.500 -0.140 0.000 0.724 165 K HN 0.242 nan 8.250 nan 0.000 0.446 166 I N 0.581 121.129 120.570 -0.037 0.000 2.233 166 I HA -0.238 3.932 4.170 0.000 0.000 0.243 166 I C 2.350 178.401 176.117 -0.109 0.000 1.093 166 I CA 1.063 62.335 61.300 -0.047 0.000 1.380 166 I CB -0.159 37.831 38.000 -0.016 0.000 1.067 166 I HN 0.095 nan 8.210 nan 0.000 0.413 167 R N 0.740 121.180 120.500 -0.099 0.000 2.105 167 R HA -0.192 4.148 4.340 0.000 0.000 0.239 167 R C 2.423 178.643 176.300 -0.134 0.000 1.135 167 R CA 1.541 57.563 56.100 -0.130 0.000 0.967 167 R CB -0.472 29.789 30.300 -0.065 0.000 0.861 167 R HN 0.396 nan 8.270 nan 0.000 0.442 168 A N 1.043 123.805 122.820 -0.096 0.000 1.865 168 A HA -0.249 4.071 4.320 0.000 0.000 0.217 168 A C 2.041 179.572 177.584 -0.090 0.000 1.191 168 A CA 1.652 53.638 52.037 -0.086 0.000 0.623 168 A CB -0.525 18.434 19.000 -0.068 0.000 0.826 168 A HN 0.433 nan 8.150 nan 0.000 0.444 169 E N -0.418 119.731 120.200 -0.086 0.000 2.058 169 E HA -0.275 4.075 4.350 0.000 0.000 0.194 169 E C 2.214 178.758 176.600 -0.094 0.000 0.997 169 E CA 1.537 57.900 56.400 -0.062 0.000 0.801 169 E CB -0.182 29.497 29.700 -0.036 0.000 0.746 169 E HN 0.769 nan 8.360 nan 0.000 0.450 170 Q N -0.164 119.487 119.800 -0.249 0.000 2.030 170 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 170 Q C 2.301 178.151 176.000 -0.250 0.000 0.986 170 Q CA 1.970 57.441 55.803 -0.552 0.000 0.843 170 Q CB -0.153 27.830 28.738 -1.259 0.000 0.904 170 Q HN 0.369 nan 8.270 nan 0.000 0.420 171 M N 0.118 119.604 119.600 -0.189 0.000 2.267 171 M HA -0.185 4.295 4.480 0.000 0.000 0.263 171 M C 2.016 178.280 176.300 -0.061 0.000 1.063 171 M CA 1.135 56.383 55.300 -0.088 0.000 1.090 171 M CB 0.003 32.549 32.600 -0.091 0.000 1.392 171 M HN -0.048 nan 8.290 nan 0.000 0.422 172 K N 0.614 120.984 120.400 -0.050 0.000 2.057 172 K HA -0.104 4.217 4.320 0.000 0.000 0.206 172 K C 1.592 178.204 176.600 0.020 0.000 1.050 172 K CA 1.317 57.591 56.287 -0.022 0.000 0.935 172 K CB 0.008 32.498 32.500 -0.016 0.000 0.715 172 K HN 0.338 nan 8.250 nan 0.000 0.439 173 E N -0.084 120.163 120.200 0.079 0.000 2.153 173 E HA -0.175 4.176 4.350 0.000 0.000 0.194 173 E C 1.898 178.538 176.600 0.067 0.000 0.988 173 E CA 1.240 57.735 56.400 0.158 0.000 0.811 173 E CB -0.106 29.819 29.700 0.374 0.000 0.746 173 E HN 0.324 nan 8.360 nan 0.000 0.466 174 I N 1.060 121.596 120.570 -0.058 0.000 2.163 174 I HA -0.252 3.919 4.170 0.000 0.000 0.240 174 I C 2.667 178.689 176.117 -0.159 0.000 1.081 174 I CA 1.263 62.316 61.300 -0.412 0.000 1.353 174 I CB -0.367 37.382 38.000 -0.418 0.000 1.054 174 I HN 0.120 nan 8.210 nan 0.000 0.407 175 S N 0.197 115.848 115.700 -0.083 0.000 2.382 175 S HA -0.183 4.287 4.470 0.000 0.000 0.228 175 S C 1.586 176.176 174.600 -0.016 0.000 1.027 175 S CA 1.250 59.421 58.200 -0.048 0.000 0.991 175 S CB -0.471 62.696 63.200 -0.054 0.000 0.823 175 S HN 0.362 nan 8.310 nan 0.000 0.469 176 D N 0.940 121.345 120.400 0.010 0.000 2.144 176 D HA 0.005 4.645 4.640 0.000 0.000 0.200 176 D C 1.492 177.815 176.300 0.039 0.000 0.978 176 D CA 0.761 54.776 54.000 0.025 0.000 0.833 176 D CB -0.482 40.348 40.800 0.051 0.000 0.961 176 D HN 0.508 nan 8.370 nan 0.000 0.470 177 F N 1.351 121.254 119.950 -0.078 0.000 2.171 177 F HA -0.186 4.341 4.527 0.000 0.000 0.300 177 F C 1.971 177.715 175.800 -0.093 0.000 1.090 177 F CA 0.976 58.939 58.000 -0.062 0.000 1.293 177 F CB -0.023 38.968 39.000 -0.016 0.000 1.013 177 F HN -0.216 nan 8.300 nan 0.000 0.486 178 V N 1.199 121.037 119.914 -0.127 0.000 2.488 178 V HA -0.234 3.886 4.120 0.000 0.000 0.246 178 V C 2.225 178.205 176.094 -0.190 0.000 1.046 178 V CA 1.968 64.136 62.300 -0.221 0.000 1.053 178 V CB -0.743 31.025 31.823 -0.092 0.000 0.679 178 V HN 0.370 nan 8.190 nan 0.000 0.458 179 K N 2.668 123.006 120.400 -0.103 0.000 2.155 179 K HA -0.162 4.158 4.320 0.000 0.000 0.203 179 K C 1.836 178.373 176.600 -0.105 0.000 1.052 179 K CA 1.605 57.856 56.287 -0.061 0.000 0.948 179 K CB -0.605 31.874 32.500 -0.036 0.000 0.728 179 K HN 0.537 nan 8.250 nan 0.000 0.448 180 K N 0.272 120.580 120.400 -0.154 0.000 2.504 180 K HA 0.038 4.358 4.320 0.000 0.000 0.195 180 K C 1.564 178.031 176.600 -0.221 0.000 1.036 180 K CA 0.848 57.043 56.287 -0.154 0.000 0.984 180 K CB 0.136 32.561 32.500 -0.126 0.000 0.788 180 K HN -0.050 nan 8.250 nan 0.000 0.488 181 K N 1.308 121.517 120.400 -0.318 0.000 2.393 181 K HA 0.069 4.389 4.320 0.000 0.000 0.193 181 K C -0.283 176.197 176.600 -0.199 0.000 1.026 181 K CA 0.088 56.156 56.287 -0.364 0.000 1.064 181 K CB 0.020 32.154 32.500 -0.610 0.000 0.833 181 K HN 0.219 nan 8.250 nan 0.000 0.521 182 N N 0.892 119.517 118.700 -0.127 0.000 2.716 182 N HA -0.232 4.508 4.740 0.000 0.000 0.250 182 N C -0.980 174.509 175.510 -0.034 0.000 1.033 182 N CA 0.921 53.934 53.050 -0.062 0.000 0.727 182 N CB -1.601 36.853 38.487 -0.055 0.000 0.950 182 N HN 0.319 nan 8.380 nan 0.000 0.541 183 I N 0.748 121.302 120.570 -0.025 0.000 2.533 183 I HA 0.085 4.256 4.170 0.000 0.000 0.284 183 I C -1.537 174.641 176.117 0.103 0.000 1.109 183 I CA -1.453 59.822 61.300 -0.042 0.000 1.412 183 I CB 0.322 38.132 38.000 -0.317 0.000 1.396 183 I HN -0.165 nan 8.210 nan 0.000 0.543 184 P HA -0.069 nan 4.420 nan 0.000 0.264 184 P C 0.032 177.381 177.300 0.081 0.000 1.179 184 P CA 0.097 63.229 63.100 0.054 0.000 0.763 184 P CB 0.525 32.267 31.700 0.070 0.000 0.806 185 K N 1.835 122.218 120.400 -0.030 0.000 2.439 185 K HA -0.075 4.245 4.320 0.000 0.000 0.197 185 K C 0.974 177.570 176.600 -0.007 0.000 1.041 185 K CA 1.000 57.226 56.287 -0.102 0.000 0.970 185 K CB -0.348 32.052 32.500 -0.166 0.000 0.773 185 K HN 0.537 nan 8.250 nan 0.000 0.479 186 D N -0.353 120.062 120.400 0.025 0.000 2.325 186 D HA -0.027 4.613 4.640 0.000 0.000 0.225 186 D C -0.514 175.827 176.300 0.068 0.000 1.096 186 D CA 0.105 54.126 54.000 0.034 0.000 0.844 186 D CB 0.116 40.931 40.800 0.025 0.000 0.925 186 D HN 0.114 nan 8.370 nan 0.000 0.513 187 E N 0.137 120.404 120.200 0.110 0.000 2.222 187 E HA 0.318 4.668 4.350 0.000 0.000 0.267 187 E C -0.751 175.932 176.600 0.139 0.000 0.884 187 E CA -0.676 55.815 56.400 0.152 0.000 0.764 187 E CB 1.880 31.724 29.700 0.241 0.000 1.169 187 E HN -0.115 nan 8.360 nan 0.000 0.413 188 T N 1.288 115.909 114.554 0.112 0.000 2.897 188 T HA 0.267 4.618 4.350 0.000 0.000 0.294 188 T C -0.203 174.503 174.700 0.009 0.000 1.004 188 T CA -0.493 61.600 62.100 -0.011 0.000 1.106 188 T CB 0.740 69.536 68.868 -0.121 0.000 0.949 188 T HN 0.113 nan 8.240 nan 0.000 0.520 189 V N 3.875 123.709 119.914 -0.133 0.000 2.340 189 V HA 0.283 4.403 4.120 0.000 0.000 0.277 189 V C -0.880 175.171 176.094 -0.072 0.000 1.017 189 V CA -1.061 61.208 62.300 -0.051 0.000 0.820 189 V CB -0.250 31.454 31.823 -0.197 0.000 1.028 189 V HN 0.780 nan 8.190 nan 0.000 0.436 190 Y N 4.284 124.630 120.300 0.077 0.000 2.326 190 Y HA 0.569 5.119 4.550 0.000 0.000 0.333 190 Y C 0.493 176.447 175.900 0.091 0.000 1.240 190 Y CA -0.382 57.766 58.100 0.079 0.000 1.365 190 Y CB 0.909 39.402 38.460 0.055 0.000 1.289 190 Y HN 0.431 nan 8.280 nan 0.000 0.548 191 I N 2.289 123.018 120.570 0.265 0.000 2.531 191 I HA 0.461 4.631 4.170 0.000 0.000 0.283 191 I C 0.052 176.292 176.117 0.204 0.000 1.083 191 I CA -0.274 61.152 61.300 0.210 0.000 1.071 191 I CB 1.422 39.532 38.000 0.183 0.000 1.210 191 I HN 0.751 nan 8.210 nan 0.000 0.450 192 G N 3.014 111.907 108.800 0.155 0.000 3.015 192 G HA2 0.926 4.886 3.960 0.000 0.000 0.281 192 G HA3 0.926 4.886 3.960 0.000 0.000 0.281 192 G C -0.424 174.554 174.900 0.130 0.000 1.386 192 G CA -0.516 44.649 45.100 0.109 0.000 0.959 192 G HN 0.959 nan 8.290 nan 0.000 0.522 193 G N -0.888 107.976 108.800 0.106 0.000 2.343 193 G HA2 0.251 4.212 3.960 0.000 0.000 0.562 193 G HA3 0.251 4.212 3.960 0.000 0.000 0.562 193 G C -1.459 173.533 174.900 0.152 0.000 1.269 193 G CA -0.021 45.146 45.100 0.111 0.000 1.011 193 G HN 0.863 nan 8.290 nan 0.000 0.498 194 D N 0.867 121.350 120.400 0.137 0.000 2.422 194 D HA 0.415 5.056 4.640 0.000 0.000 0.227 194 D C 1.747 178.251 176.300 0.340 0.000 1.190 194 D CA -0.366 53.755 54.000 0.202 0.000 0.905 194 D CB 0.200 41.030 40.800 0.050 0.000 1.034 194 D HN 0.409 nan 8.370 nan 0.000 0.507 195 L N 2.664 124.106 121.223 0.365 0.000 2.591 195 L HA 0.076 4.416 4.340 0.000 0.000 0.228 195 L C 0.664 177.701 176.870 0.279 0.000 1.133 195 L CA -0.210 54.828 54.840 0.331 0.000 0.880 195 L CB -0.424 41.853 42.059 0.364 0.000 1.033 195 L HN 0.391 nan 8.230 nan 0.000 0.450 196 N N 0.614 119.489 118.700 0.292 0.000 2.721 196 N HA -0.155 4.585 4.740 0.000 0.000 0.249 196 N C -0.741 174.889 175.510 0.200 0.000 1.072 196 N CA 0.503 53.680 53.050 0.212 0.000 0.710 196 N CB -1.134 37.438 38.487 0.142 0.000 0.993 196 N HN 0.100 nan 8.380 nan 0.000 0.547 197 V N 0.933 121.032 119.914 0.308 0.000 2.409 197 V HA 0.220 4.341 4.120 0.000 0.000 0.290 197 V C 0.395 176.741 176.094 0.419 0.000 1.017 197 V CA -1.046 61.435 62.300 0.302 0.000 0.841 197 V CB 1.968 33.949 31.823 0.263 0.000 1.003 197 V HN 0.166 nan 8.190 nan 0.000 0.426 198 N N 4.316 123.181 118.700 0.274 0.000 2.447 198 N HA 0.020 4.761 4.740 0.000 0.000 0.263 198 N C 0.107 175.735 175.510 0.197 0.000 1.226 198 N CA 0.273 53.460 53.050 0.229 0.000 0.906 198 N CB 0.677 39.236 38.487 0.120 0.000 1.060 198 N HN 0.683 nan 8.380 nan 0.000 0.468 199 K N 2.369 122.840 120.400 0.118 0.000 2.527 199 K HA 0.052 4.373 4.320 0.000 0.000 0.278 199 K C 0.395 176.696 176.600 -0.498 0.000 0.981 199 K CA 0.812 56.871 56.287 -0.381 0.000 1.009 199 K CB -0.041 32.113 32.500 -0.577 0.000 0.895 199 K HN 0.773 nan 8.250 nan 0.000 0.493 200 G N 2.613 110.878 108.800 -0.892 0.000 2.350 200 G HA2 -0.241 3.720 3.960 0.000 0.000 0.298 200 G HA3 -0.241 3.720 3.960 0.000 0.000 0.298 200 G C -0.099 174.730 174.900 -0.119 0.000 1.037 200 G CA 0.731 45.593 45.100 -0.397 0.000 1.074 200 G HN 0.845 nan 8.290 nan 0.000 0.511 201 T N -3.567 111.001 114.554 0.023 0.000 2.901 201 T HA 0.751 5.101 4.350 0.000 0.000 0.293 201 T C -1.437 173.339 174.700 0.126 0.000 1.084 201 T CA -1.324 60.820 62.100 0.073 0.000 1.008 201 T CB 2.898 71.814 68.868 0.079 0.000 1.170 201 T HN -0.143 nan 8.240 nan 0.000 0.509 202 P HA -0.108 nan 4.420 nan 0.000 0.217 202 P C 1.279 178.618 177.300 0.064 0.000 1.148 202 P CA 1.118 64.254 63.100 0.061 0.000 0.828 202 P CB 0.177 31.897 31.700 0.032 0.000 0.783 203 E N -1.464 118.781 120.200 0.076 0.000 2.152 203 E HA -0.181 4.169 4.350 0.000 0.000 0.192 203 E C 1.769 178.413 176.600 0.073 0.000 0.983 203 E CA 0.518 56.952 56.400 0.057 0.000 0.818 203 E CB -0.575 29.161 29.700 0.059 0.000 0.758 203 E HN 0.143 nan 8.360 nan 0.000 0.467 204 F N 1.450 121.394 119.950 -0.011 0.000 2.171 204 F HA -0.134 4.393 4.527 0.000 0.000 0.300 204 F C 1.894 177.657 175.800 -0.061 0.000 1.090 204 F CA 1.343 59.326 58.000 -0.027 0.000 1.293 204 F CB 0.101 39.105 39.000 0.005 0.000 1.013 204 F HN -0.100 nan 8.300 nan 0.000 0.486 205 K N 0.772 121.217 120.400 0.075 0.000 2.057 205 K HA -0.149 4.171 4.320 0.000 0.000 0.207 205 K C 1.670 178.186 176.600 -0.140 0.000 1.049 205 K CA 1.764 58.029 56.287 -0.036 0.000 0.931 205 K CB -0.636 31.885 32.500 0.035 0.000 0.714 205 K HN 0.255 nan 8.250 nan 0.000 0.440 206 D N -0.172 120.167 120.400 -0.102 0.000 2.144 206 D HA -0.149 4.491 4.640 0.000 0.000 0.200 206 D C 1.728 177.924 176.300 -0.174 0.000 0.978 206 D CA 0.858 54.791 54.000 -0.112 0.000 0.833 206 D CB -0.131 40.627 40.800 -0.070 0.000 0.961 206 D HN 0.185 nan 8.370 nan 0.000 0.470 207 M N 0.228 119.691 119.600 -0.229 0.000 2.117 207 M HA -0.143 4.337 4.480 0.000 0.000 0.262 207 M C 1.854 177.923 176.300 -0.385 0.000 1.065 207 M CA 1.207 56.339 55.300 -0.281 0.000 1.114 207 M CB -0.029 32.383 32.600 -0.313 0.000 1.361 207 M HN -0.010 nan 8.290 nan 0.000 0.408 208 L N 0.050 120.958 121.223 -0.525 0.000 2.083 208 L HA -0.227 4.113 4.340 0.000 0.000 0.209 208 L C 2.226 178.889 176.870 -0.344 0.000 1.083 208 L CA 1.191 55.702 54.840 -0.549 0.000 0.752 208 L CB -0.605 41.122 42.059 -0.554 0.000 0.899 208 L HN 0.232 nan 8.230 nan 0.000 0.433 209 K N -0.057 120.194 120.400 -0.249 0.000 2.186 209 K HA -0.019 4.301 4.320 0.000 0.000 0.202 209 K C 1.733 178.245 176.600 -0.147 0.000 1.052 209 K CA 0.934 57.118 56.287 -0.171 0.000 0.965 209 K CB -0.259 32.163 32.500 -0.129 0.000 0.746 209 K HN 0.325 nan 8.250 nan 0.000 0.457 210 N N 0.050 118.659 118.700 -0.152 0.000 2.171 210 N HA -0.049 4.691 4.740 0.000 0.000 0.184 210 N C 1.257 176.694 175.510 -0.122 0.000 1.021 210 N CA 0.664 53.642 53.050 -0.120 0.000 0.854 210 N CB -0.006 38.414 38.487 -0.112 0.000 0.994 210 N HN -0.001 nan 8.380 nan 0.000 0.426 211 L N 0.892 122.019 121.223 -0.159 0.000 2.551 211 L HA -0.003 4.337 4.340 0.000 0.000 0.228 211 L C 0.359 177.143 176.870 -0.143 0.000 1.153 211 L CA 0.186 54.940 54.840 -0.144 0.000 0.851 211 L CB -0.488 41.471 42.059 -0.166 0.000 0.959 211 L HN 0.353 nan 8.230 nan 0.000 0.451 212 N N 0.551 119.157 118.700 -0.156 0.000 2.708 212 N HA -0.178 4.562 4.740 0.000 0.000 0.255 212 N C -1.055 174.361 175.510 -0.158 0.000 1.046 212 N CA -0.022 52.948 53.050 -0.134 0.000 0.715 212 N CB -0.438 38.001 38.487 -0.080 0.000 0.895 212 N HN 0.041 nan 8.380 nan 0.000 0.545 213 V N 1.623 121.384 119.914 -0.254 0.000 2.841 213 V HA 0.400 4.520 4.120 0.000 0.000 0.310 213 V C 0.055 175.929 176.094 -0.367 0.000 1.090 213 V CA -0.994 61.109 62.300 -0.328 0.000 0.930 213 V CB 2.051 33.550 31.823 -0.540 0.000 1.014 213 V HN 0.283 nan 8.190 nan 0.000 0.425 214 N N 1.933 120.481 118.700 -0.253 0.000 2.483 214 N HA 0.230 4.970 4.740 0.000 0.000 0.269 214 N C -0.484 174.908 175.510 -0.196 0.000 1.209 214 N CA -0.336 52.604 53.050 -0.183 0.000 0.969 214 N CB 1.147 39.584 38.487 -0.083 0.000 1.173 214 N HN 0.767 nan 8.380 nan 0.000 0.475 215 D N -0.567 119.788 120.400 -0.076 0.000 2.398 215 D HA 0.339 4.980 4.640 0.000 0.000 0.247 215 D C -0.780 175.586 176.300 0.110 0.000 1.227 215 D CA -0.091 53.963 54.000 0.090 0.000 0.980 215 D CB 0.887 41.807 40.800 0.199 0.000 1.106 215 D HN -0.006 nan 8.370 nan 0.000 0.493 216 V N 1.179 121.136 119.914 0.073 0.000 2.876 216 V HA 0.302 4.422 4.120 0.000 0.000 0.312 216 V C -0.226 175.581 176.094 -0.478 0.000 1.085 216 V CA -0.936 61.257 62.300 -0.179 0.000 0.945 216 V CB 1.859 33.558 31.823 -0.206 0.000 1.017 216 V HN 0.440 nan 8.190 nan 0.000 0.428 217 L N 3.569 124.604 121.223 -0.314 0.000 2.410 217 L HA 0.348 4.688 4.340 0.000 0.000 0.273 217 L C -0.930 175.720 176.870 -0.367 0.000 1.152 217 L CA 0.042 54.736 54.840 -0.243 0.000 0.855 217 L CB 0.060 42.060 42.059 -0.098 0.000 1.129 217 L HN 0.566 nan 8.230 nan 0.000 0.463 218 Y N 1.672 121.984 120.300 0.020 0.000 2.387 218 Y HA 0.671 5.221 4.550 0.000 0.000 0.330 218 Y C 0.394 176.306 175.900 0.019 0.000 1.133 218 Y CA -0.631 57.479 58.100 0.016 0.000 1.152 218 Y CB 1.769 40.227 38.460 -0.003 0.000 1.215 218 Y HN 0.624 nan 8.280 nan 0.000 0.466 219 A N 0.879 123.812 122.820 0.188 0.000 2.515 219 A HA 0.836 5.156 4.320 0.000 0.000 0.296 219 A C 0.394 178.060 177.584 0.136 0.000 1.094 219 A CA -0.133 51.988 52.037 0.140 0.000 0.718 219 A CB 1.028 20.111 19.000 0.138 0.000 1.307 219 A HN 1.338 nan 8.150 nan 0.000 0.408 220 G N 0.490 109.352 108.800 0.104 0.000 2.728 220 G HA2 -0.181 3.779 3.960 0.000 0.000 0.269 220 G HA3 -0.181 3.779 3.960 0.000 0.000 0.269 220 G C 0.198 175.155 174.900 0.095 0.000 1.334 220 G CA 0.352 45.505 45.100 0.089 0.000 0.974 220 G HN 1.477 nan 8.290 nan 0.000 0.550 221 H N 2.764 121.818 119.070 -0.028 0.000 2.458 221 H HA 0.412 4.968 4.556 0.000 0.000 0.330 221 H C 1.369 176.702 175.328 0.009 0.000 1.111 221 H CA 0.255 56.270 56.048 -0.055 0.000 1.245 221 H CB 0.699 30.362 29.762 -0.165 0.000 1.456 221 H HN 0.655 nan 8.280 nan 0.000 0.488 222 N N 2.434 120.977 118.700 -0.261 0.000 2.362 222 N HA -0.019 4.721 4.740 0.000 0.000 0.211 222 N C -0.474 175.044 175.510 0.014 0.000 1.170 222 N CA -0.304 52.684 53.050 -0.104 0.000 0.828 222 N CB 0.558 38.945 38.487 -0.166 0.000 1.034 222 N HN 0.054 nan 8.380 nan 0.000 0.475 223 S N -1.385 114.331 115.700 0.028 0.000 2.549 223 S HA 0.336 4.806 4.470 0.000 0.000 0.280 223 S C 0.092 174.753 174.600 0.101 0.000 1.109 223 S CA -0.559 57.706 58.200 0.108 0.000 0.905 223 S CB 2.151 65.416 63.200 0.108 0.000 1.081 223 S HN 0.114 nan 8.310 nan 0.000 0.477 224 T N 1.955 116.463 114.554 -0.078 0.000 3.026 224 T HA 0.193 4.543 4.350 0.000 0.000 0.245 224 T C -0.810 173.789 174.700 -0.168 0.000 1.004 224 T CA 0.050 62.057 62.100 -0.156 0.000 1.069 224 T CB 0.009 68.642 68.868 -0.392 0.000 1.005 224 T HN 0.627 nan 8.240 nan 0.000 0.472 225 W N 3.218 124.290 121.300 -0.380 0.000 2.338 225 W HA 0.553 5.213 4.660 0.000 0.000 0.315 225 W C -1.723 174.691 176.519 -0.175 0.000 1.005 225 W CA -1.096 55.977 57.345 -0.453 0.000 1.380 225 W CB 0.723 29.867 29.460 -0.526 0.000 1.235 225 W HN -0.126 nan 8.180 nan 0.000 0.409 226 D N 7.662 127.743 120.400 -0.532 0.000 2.420 226 D HA 0.344 4.984 4.640 0.000 0.000 0.255 226 D C -2.056 173.953 176.300 -0.485 0.000 1.185 226 D CA -2.419 51.380 54.000 -0.334 0.000 0.904 226 D CB 2.114 42.984 40.800 0.117 0.000 1.102 226 D HN 0.107 nan 8.370 nan 0.000 0.534 227 P HA 0.059 nan 4.420 nan 0.000 0.247 227 P C 0.646 177.827 177.300 -0.198 0.000 1.225 227 P CA 0.628 63.448 63.100 -0.466 0.000 0.768 227 P CB 0.337 31.749 31.700 -0.480 0.000 1.020 228 Q N -1.288 118.434 119.800 -0.129 0.000 2.396 228 Q HA 0.061 4.401 4.340 0.000 0.000 0.220 228 Q C 1.550 177.541 176.000 -0.015 0.000 0.900 228 Q CA 1.180 56.956 55.803 -0.046 0.000 0.925 228 Q CB 0.246 28.976 28.738 -0.014 0.000 1.065 228 Q HN 0.299 nan 8.270 nan 0.000 0.535 229 S N -1.233 114.466 115.700 -0.002 0.000 2.589 229 S HA 0.096 4.567 4.470 0.000 0.000 0.235 229 S C 0.263 174.890 174.600 0.045 0.000 1.051 229 S CA -0.450 57.775 58.200 0.040 0.000 0.978 229 S CB 0.047 63.290 63.200 0.072 0.000 0.929 229 S HN 0.079 nan 8.310 nan 0.000 0.523 230 N N 1.544 120.213 118.700 -0.052 0.000 2.419 230 N HA 0.398 5.138 4.740 0.000 0.000 0.264 230 N C 0.764 176.224 175.510 -0.083 0.000 1.031 230 N CA -0.002 52.964 53.050 -0.139 0.000 0.951 230 N CB 1.178 39.419 38.487 -0.411 0.000 1.101 230 N HN 0.091 nan 8.380 nan 0.000 0.488 231 S N 2.886 118.584 115.700 -0.003 0.000 2.383 231 S HA -0.134 4.336 4.470 0.000 0.000 0.229 231 S C 1.625 176.324 174.600 0.165 0.000 1.030 231 S CA 0.988 59.255 58.200 0.111 0.000 1.002 231 S CB -0.234 63.051 63.200 0.142 0.000 0.829 231 S HN 0.607 nan 8.310 nan 0.000 0.467 232 I N 1.456 122.028 120.570 0.003 0.000 2.400 232 I HA -0.026 4.144 4.170 0.000 0.000 0.248 232 I C 2.708 178.791 176.117 -0.056 0.000 1.109 232 I CA 0.875 62.121 61.300 -0.091 0.000 1.425 232 I CB -0.496 37.364 38.000 -0.234 0.000 1.094 232 I HN 0.252 nan 8.210 nan 0.000 0.425 233 A N 1.066 123.782 122.820 -0.174 0.000 1.930 233 A HA -0.228 4.092 4.320 0.000 0.000 0.217 233 A C 2.399 179.899 177.584 -0.140 0.000 1.175 233 A CA 1.708 53.595 52.037 -0.250 0.000 0.627 233 A CB -0.492 18.019 19.000 -0.816 0.000 0.815 233 A HN 0.345 nan 8.150 nan 0.000 0.443 234 K N -1.703 118.639 120.400 -0.097 0.000 2.057 234 K HA -0.215 4.105 4.320 0.000 0.000 0.207 234 K C 1.897 178.561 176.600 0.107 0.000 1.049 234 K CA 1.782 58.064 56.287 -0.009 0.000 0.931 234 K CB -0.375 32.134 32.500 0.015 0.000 0.714 234 K HN 0.548 nan 8.250 nan 0.000 0.440 235 Y N 1.830 122.182 120.300 0.086 0.000 2.163 235 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 235 Y C 1.955 177.922 175.900 0.113 0.000 1.136 235 Y CA 1.901 60.096 58.100 0.159 0.000 1.147 235 Y CB -0.182 38.453 38.460 0.291 0.000 0.987 235 Y HN 0.206 nan 8.280 nan 0.000 0.509 236 N N -0.403 118.498 118.700 0.335 0.000 2.013 236 N HA -0.216 4.524 4.740 0.000 0.000 0.195 236 N C -0.615 174.764 175.510 -0.217 0.000 1.051 236 N CA 1.752 54.889 53.050 0.144 0.000 0.851 236 N CB -0.600 38.070 38.487 0.306 0.000 1.044 236 N HN 0.352 nan 8.380 nan 0.000 0.422 237 Y N -0.959 119.478 120.300 0.228 0.000 2.535 237 Y HA 0.328 4.878 4.550 0.000 0.000 0.341 237 Y C -1.864 174.092 175.900 0.094 0.000 1.041 237 Y CA -1.693 56.523 58.100 0.194 0.000 1.307 237 Y CB 2.250 40.918 38.460 0.347 0.000 1.095 237 Y HN 0.044 nan 8.280 nan 0.000 0.534 238 P HA -0.083 nan 4.420 nan 0.000 0.226 238 P C 0.824 178.170 177.300 0.077 0.000 1.153 238 P CA 1.098 64.234 63.100 0.059 0.000 0.777 238 P CB 0.442 32.152 31.700 0.017 0.000 0.794 239 N N -0.114 118.668 118.700 0.136 0.000 2.137 239 N HA -0.131 4.609 4.740 0.000 0.000 0.190 239 N C 1.505 177.076 175.510 0.101 0.000 1.017 239 N CA 1.876 55.000 53.050 0.123 0.000 0.859 239 N CB -0.705 37.883 38.487 0.169 0.000 1.002 239 N HN 0.243 nan 8.380 nan 0.000 0.428 240 G N 0.672 109.542 108.800 0.118 0.000 2.464 240 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 240 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 240 G C -0.801 174.175 174.900 0.128 0.000 1.186 240 G CA 0.001 45.135 45.100 0.057 0.000 1.010 240 G HN 0.263 nan 8.290 nan 0.000 0.585 241 K N -0.139 120.315 120.400 0.089 0.000 4.823 241 K HA -0.101 4.219 4.320 0.000 0.000 0.357 241 K C -2.468 174.246 176.600 0.190 0.000 1.055 241 K CA 1.025 57.383 56.287 0.118 0.000 1.110 241 K CB -1.350 31.223 32.500 0.123 0.000 1.617 241 K HN 0.504 nan 8.250 nan 0.000 0.424 242 P HA 0.084 nan 4.420 nan 0.000 0.267 242 P C -0.326 177.083 177.300 0.182 0.000 1.200 242 P CA 0.400 63.569 63.100 0.115 0.000 0.772 242 P CB 0.582 32.298 31.700 0.027 0.000 0.855 243 E N 0.459 120.815 120.200 0.260 0.000 2.392 243 E HA 0.371 4.721 4.350 0.000 0.000 0.269 243 E C -1.109 175.576 176.600 0.142 0.000 0.924 243 E CA -0.693 55.820 56.400 0.188 0.000 0.784 243 E CB 1.761 31.565 29.700 0.174 0.000 1.292 243 E HN 0.495 nan 8.360 nan 0.000 0.447 244 H N 1.203 120.281 119.070 0.014 0.000 2.762 244 H HA 0.324 4.881 4.556 0.000 0.000 0.310 244 H C -0.171 175.122 175.328 -0.059 0.000 1.004 244 H CA -0.152 55.852 56.048 -0.072 0.000 1.267 244 H CB 0.262 29.930 29.762 -0.158 0.000 1.437 244 H HN 0.366 nan 8.280 nan 0.000 0.498 245 L N 2.417 123.571 121.223 -0.115 0.000 2.840 245 L HA 0.315 4.655 4.340 0.000 0.000 0.249 245 L C -0.257 176.600 176.870 -0.022 0.000 1.119 245 L CA -0.090 54.804 54.840 0.091 0.000 0.930 245 L CB 0.548 42.722 42.059 0.193 0.000 1.295 245 L HN 0.489 nan 8.230 nan 0.000 0.534 246 D N 0.086 120.310 120.400 -0.293 0.000 2.225 246 D HA 0.479 5.119 4.640 0.000 0.000 0.248 246 D C -1.104 174.923 176.300 -0.455 0.000 1.096 246 D CA 0.353 54.232 54.000 -0.202 0.000 0.863 246 D CB 0.902 41.643 40.800 -0.097 0.000 1.156 246 D HN -0.114 nan 8.370 nan 0.000 0.450 247 Y N 0.509 120.815 120.300 0.011 0.000 2.562 247 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 247 Y C -0.278 175.448 175.900 -0.291 0.000 1.045 247 Y CA -1.430 56.555 58.100 -0.191 0.000 1.028 247 Y CB 1.515 39.694 38.460 -0.469 0.000 1.297 247 Y HN 0.262 nan 8.280 nan 0.000 0.463 248 I N 0.308 120.747 120.570 -0.219 0.000 2.498 248 I HA 0.764 4.934 4.170 0.000 0.000 0.290 248 I C -1.882 174.081 176.117 -0.256 0.000 1.032 248 I CA -0.412 60.793 61.300 -0.158 0.000 1.073 248 I CB 1.393 39.391 38.000 -0.003 0.000 1.251 248 I HN 0.516 nan 8.210 nan 0.000 0.426 249 F N 2.581 122.635 119.950 0.173 0.000 2.835 249 F HA 0.777 5.304 4.527 0.000 0.000 0.373 249 F C 0.140 175.961 175.800 0.035 0.000 1.209 249 F CA -0.643 57.409 58.000 0.087 0.000 1.082 249 F CB 2.236 41.252 39.000 0.027 0.000 1.472 249 F HN 0.583 nan 8.300 nan 0.000 0.519 250 T N -2.289 112.378 114.554 0.188 0.000 2.916 250 T HA 0.313 4.663 4.350 0.000 0.000 0.305 250 T C -1.420 173.263 174.700 -0.028 0.000 1.119 250 T CA -0.944 61.128 62.100 -0.047 0.000 1.008 250 T CB 1.679 70.412 68.868 -0.225 0.000 1.129 250 T HN 0.474 nan 8.240 nan 0.000 0.480 251 D N 1.131 121.504 120.400 -0.044 0.000 2.458 251 D HA 0.124 4.764 4.640 0.000 0.000 0.243 251 D C 1.513 177.812 176.300 -0.001 0.000 1.146 251 D CA -0.085 53.907 54.000 -0.014 0.000 0.877 251 D CB 0.980 41.792 40.800 0.018 0.000 1.176 251 D HN 0.704 nan 8.370 nan 0.000 0.461 252 K N 1.987 122.367 120.400 -0.032 0.000 2.211 252 K HA -0.097 4.223 4.320 0.000 0.000 0.203 252 K C 0.432 177.011 176.600 -0.035 0.000 1.050 252 K CA 0.911 57.170 56.287 -0.047 0.000 0.945 252 K CB 0.271 32.725 32.500 -0.077 0.000 0.732 252 K HN 0.314 nan 8.250 nan 0.000 0.451 253 D N 0.238 120.630 120.400 -0.014 0.000 2.328 253 D HA 0.080 4.720 4.640 0.000 0.000 0.221 253 D C -0.334 175.835 176.300 -0.219 0.000 1.072 253 D CA 0.327 54.271 54.000 -0.093 0.000 0.850 253 D CB 0.182 40.918 40.800 -0.106 0.000 0.922 253 D HN 0.320 nan 8.370 nan 0.000 0.516 254 H N -0.470 118.555 119.070 -0.076 0.000 2.864 254 H HA 0.209 4.765 4.556 0.000 0.000 0.354 254 H C 0.169 175.454 175.328 -0.072 0.000 1.208 254 H CA -0.803 55.200 56.048 -0.075 0.000 1.191 254 H CB 1.120 30.831 29.762 -0.085 0.000 1.889 254 H HN -0.355 nan 8.280 nan 0.000 0.574 255 K N 1.746 122.194 120.400 0.079 0.000 2.473 255 K HA -0.096 4.224 4.320 0.000 0.000 0.277 255 K C -0.675 175.912 176.600 -0.021 0.000 1.052 255 K CA 0.419 56.717 56.287 0.018 0.000 1.114 255 K CB 0.209 32.729 32.500 0.033 0.000 0.869 255 K HN 0.565 nan 8.250 nan 0.000 0.481 256 Q N 5.047 124.831 119.800 -0.028 0.000 2.271 256 Q HA 0.368 4.708 4.340 0.000 0.000 0.258 256 Q C -2.299 173.684 176.000 -0.030 0.000 0.936 256 Q CA -1.783 53.992 55.803 -0.046 0.000 0.909 256 Q CB 1.317 30.035 28.738 -0.034 0.000 1.253 256 Q HN 0.373 nan 8.270 nan 0.000 0.440 257 P HA 0.072 nan 4.420 nan 0.000 0.272 257 P C -0.134 177.177 177.300 0.019 0.000 1.223 257 P CA -0.226 62.883 63.100 0.015 0.000 0.784 257 P CB 0.846 32.575 31.700 0.049 0.000 0.923 258 K N 0.785 121.205 120.400 0.033 0.000 1.971 258 K HA -0.200 4.120 4.320 0.000 0.000 0.221 258 K C 0.741 177.354 176.600 0.022 0.000 1.050 258 K CA 1.616 57.919 56.287 0.027 0.000 0.967 258 K CB -0.171 32.352 32.500 0.037 0.000 0.733 258 K HN 0.377 nan 8.250 nan 0.000 0.445 259 Q N 0.795 120.613 119.800 0.030 0.000 3.064 259 Q HA 0.239 4.580 4.340 0.000 0.000 0.258 259 Q C -1.509 174.486 176.000 -0.008 0.000 0.972 259 Q CA -0.037 55.775 55.803 0.014 0.000 0.761 259 Q CB 0.654 29.409 28.738 0.027 0.000 1.281 259 Q HN 0.183 nan 8.270 nan 0.000 0.455 260 L N 3.128 124.341 121.223 -0.018 0.000 2.410 260 L HA 0.462 4.802 4.340 0.000 0.000 0.273 260 L C -0.644 176.136 176.870 -0.151 0.000 1.144 260 L CA -0.037 54.774 54.840 -0.048 0.000 0.863 260 L CB 0.515 42.585 42.059 0.018 0.000 1.140 260 L HN 0.459 nan 8.230 nan 0.000 0.463 261 V N 3.874 123.602 119.914 -0.310 0.000 2.789 261 V HA 0.550 4.670 4.120 0.000 0.000 0.311 261 V C -0.758 175.084 176.094 -0.419 0.000 1.073 261 V CA -0.988 61.080 62.300 -0.387 0.000 0.921 261 V CB 2.203 33.789 31.823 -0.396 0.000 1.009 261 V HN 0.804 nan 8.190 nan 0.000 0.426 262 N N 3.536 122.084 118.700 -0.253 0.000 2.422 262 N HA 0.403 5.143 4.740 0.000 0.000 0.266 262 N C -0.733 174.791 175.510 0.022 0.000 1.007 262 N CA -0.123 52.878 53.050 -0.081 0.000 0.941 262 N CB 1.538 40.085 38.487 0.100 0.000 1.115 262 N HN 0.955 nan 8.380 nan 0.000 0.492 263 E N 1.968 122.190 120.200 0.037 0.000 2.158 263 E HA 0.322 4.672 4.350 0.000 0.000 0.271 263 E C -1.061 175.587 176.600 0.080 0.000 0.911 263 E CA -0.734 55.738 56.400 0.120 0.000 0.767 263 E CB 1.012 30.850 29.700 0.231 0.000 1.120 263 E HN 0.167 nan 8.360 nan 0.000 0.405 264 V N 5.116 125.072 119.914 0.072 0.000 2.432 264 V HA 0.133 4.253 4.120 0.000 0.000 0.271 264 V C 0.104 176.147 176.094 -0.084 0.000 1.046 264 V CA -0.531 61.763 62.300 -0.011 0.000 0.945 264 V CB 1.115 32.949 31.823 0.019 0.000 0.992 264 V HN 0.501 nan 8.190 nan 0.000 0.471 265 V N 4.853 124.673 119.914 -0.157 0.000 2.509 265 V HA 0.330 4.450 4.120 0.000 0.000 0.284 265 V C 1.066 176.942 176.094 -0.364 0.000 1.047 265 V CA 0.197 62.374 62.300 -0.205 0.000 0.952 265 V CB 1.708 33.410 31.823 -0.201 0.000 0.988 265 V HN 1.034 nan 8.190 nan 0.000 0.469 266 T N -0.290 114.040 114.554 -0.374 0.000 3.182 266 T HA 0.222 4.572 4.350 0.000 0.000 0.277 266 T C 0.344 174.965 174.700 -0.132 0.000 1.013 266 T CA -0.308 61.458 62.100 -0.557 0.000 0.900 266 T CB -0.057 68.403 68.868 -0.680 0.000 1.098 266 T HN 0.666 nan 8.240 nan 0.000 0.543 267 E N 1.786 121.993 120.200 0.012 0.000 2.442 267 E HA 0.127 4.477 4.350 0.000 0.000 0.262 267 E C -0.562 176.300 176.600 0.437 0.000 1.004 267 E CA 0.313 56.841 56.400 0.215 0.000 0.928 267 E CB 0.477 30.341 29.700 0.273 0.000 0.937 267 E HN 0.443 nan 8.360 nan 0.000 0.446 268 K N 3.990 124.582 120.400 0.321 0.000 2.443 268 K HA 0.495 4.815 4.320 0.000 0.000 0.251 268 K C -2.535 174.055 176.600 -0.018 0.000 0.972 268 K CA -1.892 54.452 56.287 0.095 0.000 0.833 268 K CB 1.954 34.487 32.500 0.054 0.000 1.317 268 K HN 0.390 nan 8.250 nan 0.000 0.441 269 P HA 0.275 nan 4.420 nan 0.000 0.283 269 P C -1.280 176.025 177.300 0.009 0.000 1.278 269 P CA -0.889 62.130 63.100 -0.135 0.000 0.834 269 P CB 0.626 32.146 31.700 -0.301 0.000 1.150 270 K N 1.257 121.696 120.400 0.065 0.000 2.451 270 K HA 0.157 4.477 4.320 0.000 0.000 0.280 270 K C -2.035 174.627 176.600 0.102 0.000 1.020 270 K CA -1.014 55.316 56.287 0.071 0.000 1.008 270 K CB -0.870 31.676 32.500 0.077 0.000 0.917 270 K HN 0.366 nan 8.250 nan 0.000 0.478 271 P HA -0.135 nan 4.420 nan 0.000 0.261 271 P C -1.030 176.325 177.300 0.091 0.000 1.173 271 P CA 0.292 63.387 63.100 -0.008 0.000 0.760 271 P CB 0.166 31.823 31.700 -0.072 0.000 0.783 272 W N 2.696 124.023 121.300 0.045 0.000 2.578 272 W HA 0.658 5.318 4.660 0.000 0.000 0.364 272 W C -1.047 175.525 176.519 0.088 0.000 1.144 272 W CA -1.049 56.336 57.345 0.066 0.000 1.242 272 W CB 0.623 30.132 29.460 0.081 0.000 1.382 272 W HN 0.159 nan 8.180 nan 0.000 0.625 273 D N 0.671 121.324 120.400 0.422 0.000 2.278 273 D HA 0.378 5.018 4.640 0.000 0.000 0.245 273 D C -1.585 174.990 176.300 0.458 0.000 1.052 273 D CA -0.705 53.455 54.000 0.267 0.000 0.834 273 D CB 2.113 43.008 40.800 0.158 0.000 1.194 273 D HN 0.472 nan 8.370 nan 0.000 0.481 274 V N 4.124 124.262 119.914 0.372 0.000 2.380 274 V HA 0.336 4.456 4.120 0.000 0.000 0.268 274 V C -1.102 175.142 176.094 0.250 0.000 1.008 274 V CA -0.450 62.058 62.300 0.348 0.000 0.823 274 V CB 0.345 32.435 31.823 0.446 0.000 1.053 274 V HN 0.708 nan 8.190 nan 0.000 0.446 275 D N 4.483 124.994 120.400 0.184 0.000 2.739 275 D HA -0.157 4.483 4.640 0.000 0.000 0.240 275 D C 1.199 177.616 176.300 0.196 0.000 1.114 275 D CA 1.741 55.840 54.000 0.164 0.000 0.695 275 D CB -1.293 39.595 40.800 0.148 0.000 1.078 275 D HN 1.508 nan 8.370 nan 0.000 0.434 276 G N -1.195 107.665 108.800 0.100 0.000 2.383 276 G HA2 -0.383 3.577 3.960 0.000 0.000 0.229 276 G HA3 -0.383 3.577 3.960 0.000 0.000 0.229 276 G C 0.257 175.072 174.900 -0.141 0.000 1.089 276 G CA 0.150 45.225 45.100 -0.042 0.000 0.640 276 G HN 0.424 nan 8.290 nan 0.000 0.510 277 Y N 1.216 121.474 120.300 -0.070 0.000 2.442 277 Y HA 0.465 5.015 4.550 0.000 0.000 0.330 277 Y C 0.864 176.530 175.900 -0.389 0.000 1.129 277 Y CA -0.350 57.630 58.100 -0.200 0.000 1.365 277 Y CB 1.324 39.723 38.460 -0.103 0.000 1.233 277 Y HN 0.137 nan 8.280 nan 0.000 0.529 278 V N 4.985 124.582 119.914 -0.528 0.000 2.483 278 V HA 0.432 4.552 4.120 0.000 0.000 0.295 278 V C -0.699 174.763 176.094 -1.055 0.000 1.035 278 V CA -1.061 60.872 62.300 -0.611 0.000 0.896 278 V CB 0.976 32.577 31.823 -0.370 0.000 0.986 278 V HN 0.636 nan 8.190 nan 0.000 0.447 279 Y N 1.951 121.811 120.300 -0.733 0.000 2.715 279 Y HA 0.554 5.104 4.550 0.000 0.000 0.331 279 Y C 0.330 175.684 175.900 -0.910 0.000 1.197 279 Y CA -1.208 56.410 58.100 -0.803 0.000 1.079 279 Y CB 1.915 39.816 38.460 -0.931 0.000 1.298 279 Y HN 0.628 nan 8.280 nan 0.000 0.477 280 N N 0.085 118.544 118.700 -0.401 0.000 2.635 280 N HA 0.140 4.880 4.740 0.000 0.000 0.252 280 N C -2.011 173.517 175.510 0.029 0.000 1.589 280 N CA -0.262 52.698 53.050 -0.150 0.000 0.828 280 N CB 0.673 39.105 38.487 -0.091 0.000 1.403 280 N HN 0.633 nan 8.380 nan 0.000 0.518 281 D N 0.136 120.677 120.400 0.235 0.000 2.947 281 D HA 0.243 4.883 4.640 0.000 0.000 0.224 281 D C 0.548 177.027 176.300 0.299 0.000 1.230 281 D CA -0.472 53.640 54.000 0.186 0.000 0.871 281 D CB 1.502 42.368 40.800 0.110 0.000 1.671 281 D HN -0.095 nan 8.370 nan 0.000 0.507 282 F N 0.800 120.936 119.950 0.311 0.000 2.307 282 F HA -0.113 4.414 4.527 0.000 0.000 0.301 282 F C 1.604 177.451 175.800 0.079 0.000 1.076 282 F CA 0.864 58.985 58.000 0.201 0.000 1.383 282 F CB 0.176 39.368 39.000 0.321 0.000 1.055 282 F HN 0.156 nan 8.300 nan 0.000 0.526 283 S N -1.268 114.594 115.700 0.270 0.000 2.655 283 S HA 0.145 4.615 4.470 0.000 0.000 0.266 283 S C -0.177 174.403 174.600 -0.033 0.000 1.149 283 S CA -0.293 57.974 58.200 0.111 0.000 0.818 283 S CB 0.547 63.785 63.200 0.062 0.000 1.130 283 S HN 0.158 nan 8.310 nan 0.000 0.476 284 D N 0.255 120.506 120.400 -0.248 0.000 2.363 284 D HA 0.045 4.685 4.640 0.000 0.000 0.220 284 D C 0.345 176.568 176.300 -0.128 0.000 0.994 284 D CA 0.772 54.593 54.000 -0.297 0.000 0.890 284 D CB -0.377 40.127 40.800 -0.493 0.000 0.906 284 D HN 0.561 nan 8.370 nan 0.000 0.530 285 H N -0.862 118.117 119.070 -0.152 0.000 2.533 285 H HA 0.258 4.815 4.556 0.001 0.000 0.343 285 H C -0.615 174.618 175.328 -0.158 0.000 1.160 285 H CA -0.741 55.249 56.048 -0.097 0.000 1.218 285 H CB 1.259 31.051 29.762 0.049 0.000 1.566 285 H HN -0.030 nan 8.280 nan 0.000 0.522 286 Y N 1.377 121.652 120.300 -0.041 0.000 2.320 286 Y HA 0.174 4.725 4.550 0.001 0.000 0.324 286 Y C -1.854 173.754 175.900 -0.487 0.000 1.190 286 Y CA -2.182 55.760 58.100 -0.264 0.000 1.215 286 Y CB 0.830 39.144 38.460 -0.244 0.000 1.221 286 Y HN 0.476 nan 8.280 nan 0.000 0.486 287 P HA 0.183 nan 4.420 nan 0.000 0.274 287 P C -0.883 176.249 177.300 -0.280 0.000 1.231 287 P CA -0.277 62.424 63.100 -0.664 0.000 0.790 287 P CB 0.768 31.908 31.700 -0.933 0.000 0.951 288 I N -1.832 118.643 120.570 -0.158 0.000 2.474 288 I HA 0.553 4.723 4.170 0.000 0.000 0.294 288 I C -0.690 175.415 176.117 -0.019 0.000 1.005 288 I CA -1.069 60.186 61.300 -0.075 0.000 1.113 288 I CB 2.174 40.135 38.000 -0.065 0.000 1.289 288 I HN 0.082 nan 8.210 nan 0.000 0.436 289 K N 4.659 125.085 120.400 0.043 0.000 2.087 289 K HA 0.829 5.149 4.320 0.000 0.000 0.255 289 K C -0.647 175.998 176.600 0.074 0.000 0.988 289 K CA -0.824 55.534 56.287 0.119 0.000 0.915 289 K CB 1.942 34.593 32.500 0.253 0.000 1.043 289 K HN 0.830 nan 8.250 nan 0.000 0.457 290 A N 2.000 124.873 122.820 0.087 0.000 2.449 290 A HA 0.730 5.050 4.320 0.000 0.000 0.302 290 A C -1.744 175.891 177.584 0.085 0.000 1.048 290 A CA -0.727 51.274 52.037 -0.060 0.000 0.708 290 A CB 0.760 19.733 19.000 -0.045 0.000 1.274 290 A HN 0.752 nan 8.150 nan 0.000 0.410 291 Y N -1.431 118.890 120.300 0.034 0.000 2.638 291 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 291 Y C -0.408 175.526 175.900 0.056 0.000 1.182 291 Y CA -0.982 57.141 58.100 0.038 0.000 1.102 291 Y CB 0.410 38.885 38.460 0.024 0.000 1.343 291 Y HN 0.455 nan 8.280 nan 0.000 0.463 292 S N 2.458 118.287 115.700 0.214 0.000 2.586 292 S HA 0.548 5.018 4.470 0.000 0.000 0.274 292 S C -0.503 174.222 174.600 0.209 0.000 1.281 292 S CA -0.948 57.341 58.200 0.148 0.000 1.035 292 S CB 0.870 64.140 63.200 0.118 0.000 0.962 292 S HN 0.530 nan 8.310 nan 0.000 0.512 293 K N 0.000 120.492 120.400 0.154 0.000 2.780 293 K HA 0.000 4.320 4.320 0.000 0.000 0.191 293 K CA 0.000 56.379 56.287 0.153 0.000 0.838 293 K CB 0.000 32.599 32.500 0.164 0.000 1.064 293 K HN 0.000 nan 8.250 nan 0.000 0.543