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_D 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 0.234 121.484 121.223 0.045 0.000 2.334 10 L HA 0.514 4.861 4.340 0.013 0.000 0.270 10 L C 0.239 177.079 176.870 -0.051 0.000 1.018 10 L CA -0.683 54.097 54.840 -0.100 0.000 0.811 10 L CB 1.713 43.546 42.059 -0.377 0.000 1.271 10 L HN -0.292 nan 8.230 nan 0.000 0.443 11 K N 3.851 124.237 120.400 -0.024 0.000 2.464 11 K HA 0.530 4.858 4.320 0.013 0.000 0.252 11 K C -1.144 175.455 176.600 -0.002 0.000 1.000 11 K CA -0.331 55.980 56.287 0.040 0.000 0.951 11 K CB 1.220 33.763 32.500 0.073 0.000 1.183 11 K HN 0.378 nan 8.250 nan 0.000 0.445 12 L N 1.818 123.014 121.223 -0.045 0.000 2.331 12 L HA 0.678 5.026 4.340 0.013 0.000 0.268 12 L C -0.178 176.669 176.870 -0.040 0.000 1.015 12 L CA -1.464 53.321 54.840 -0.090 0.000 0.807 12 L CB 1.609 43.560 42.059 -0.180 0.000 1.293 12 L HN 0.192 nan 8.230 nan 0.000 0.451 13 V N 0.169 120.028 119.914 -0.091 0.000 2.808 13 V HA 0.323 4.451 4.120 0.013 0.000 0.308 13 V C -0.646 175.377 176.094 -0.120 0.000 1.099 13 V CA -0.451 61.810 62.300 -0.065 0.000 0.920 13 V CB 2.118 33.925 31.823 -0.027 0.000 1.014 13 V HN 0.786 nan 8.190 nan 0.000 0.425 14 S N 3.549 119.207 115.700 -0.070 0.000 2.640 14 S HA 0.563 5.041 4.470 0.013 0.000 0.320 14 S C -1.093 173.515 174.600 0.014 0.000 1.097 14 S CA -0.432 57.732 58.200 -0.060 0.000 1.092 14 S CB 0.344 63.522 63.200 -0.037 0.000 0.988 14 S HN 0.905 nan 8.310 nan 0.000 0.470 15 H N 4.208 123.250 119.070 -0.047 0.000 2.505 15 H HA 0.386 4.949 4.556 0.011 0.000 0.338 15 H C -0.264 175.074 175.328 0.017 0.000 1.057 15 H CA -0.869 55.197 56.048 0.031 0.000 1.202 15 H CB 0.792 30.646 29.762 0.152 0.000 1.466 15 H HN 0.569 nan 8.280 nan 0.000 0.499 16 N N 4.762 123.617 118.700 0.260 0.000 2.415 16 N HA -0.042 4.706 4.740 0.013 0.000 0.250 16 N C 1.040 176.495 175.510 -0.093 0.000 1.127 16 N CA 0.038 53.055 53.050 -0.054 0.000 0.945 16 N CB 0.986 39.256 38.487 -0.363 0.000 1.196 16 N HN 0.564 nan 8.380 nan 0.000 0.499 17 V N 2.563 122.362 119.914 -0.193 0.000 3.306 17 V HA 0.045 4.173 4.120 0.013 0.000 0.264 17 V C 0.607 176.634 176.094 -0.113 0.000 1.149 17 V CA 0.164 62.287 62.300 -0.294 0.000 1.143 17 V CB -1.585 30.072 31.823 -0.276 0.000 0.767 17 V HN 0.698 nan 8.190 nan 0.000 0.476 18 Y N -0.427 119.721 120.300 -0.252 0.000 3.178 18 Y HA -0.235 4.325 4.550 0.017 0.000 0.200 18 Y C 0.396 176.182 175.900 -0.190 0.000 1.427 18 Y CA 0.243 58.212 58.100 -0.219 0.000 1.250 18 Y CB -1.734 36.588 38.460 -0.230 0.000 1.421 18 Y HN 0.466 nan 8.280 nan 0.000 0.506 19 M N 2.395 121.857 119.600 -0.230 0.000 3.590 19 M HA 0.329 4.817 4.480 0.013 0.000 0.214 19 M C -0.149 176.084 176.300 -0.112 0.000 1.306 19 M CA 0.254 55.421 55.300 -0.222 0.000 1.479 19 M CB -0.233 32.232 32.600 -0.225 0.000 1.083 19 M HN 0.255 nan 8.290 nan 0.000 0.617 20 L N -0.401 120.672 121.223 -0.249 0.000 2.492 20 L HA 0.071 4.418 4.340 0.013 0.000 0.280 20 L C 1.072 177.977 176.870 0.058 0.000 1.240 20 L CA -0.183 54.561 54.840 -0.160 0.000 0.831 20 L CB 0.227 41.955 42.059 -0.552 0.000 1.100 20 L HN 0.385 nan 8.230 nan 0.000 0.505 21 S N 0.081 115.909 115.700 0.213 0.000 2.544 21 S HA -0.019 4.459 4.470 0.013 0.000 0.290 21 S C 1.299 176.049 174.600 0.250 0.000 1.276 21 S CA -0.193 58.150 58.200 0.239 0.000 1.075 21 S CB 0.439 63.784 63.200 0.242 0.000 0.849 21 S HN 0.760 nan 8.310 nan 0.000 0.494 22 T N 2.727 117.375 114.554 0.157 0.000 3.113 22 T HA -0.008 4.350 4.350 0.013 0.000 0.263 22 T C 1.475 176.240 174.700 0.107 0.000 1.143 22 T CA 0.760 62.953 62.100 0.155 0.000 1.090 22 T CB -0.169 68.819 68.868 0.201 0.000 0.922 22 T HN 0.432 nan 8.240 nan 0.000 0.521 23 V N 0.422 120.386 119.914 0.082 0.000 2.500 23 V HA 0.156 4.284 4.120 0.013 0.000 0.243 23 V C 2.106 178.170 176.094 -0.050 0.000 1.039 23 V CA 0.892 63.206 62.300 0.023 0.000 1.053 23 V CB -0.280 31.556 31.823 0.022 0.000 0.695 23 V HN 0.369 nan 8.190 nan 0.000 0.463 24 L N -1.398 119.759 121.223 -0.111 0.000 2.554 24 L HA 0.207 4.555 4.340 0.013 0.000 0.225 24 L C -0.003 176.413 176.870 -0.756 0.000 1.104 24 L CA 0.904 55.473 54.840 -0.452 0.000 0.866 24 L CB -0.051 41.640 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 0.033 0.000 2.569 25 Y HA 0.337 4.895 4.550 0.012 0.000 0.310 25 Y C -2.005 173.908 175.900 0.021 0.000 1.021 25 Y CA -2.002 56.123 58.100 0.043 0.000 1.152 25 Y CB -0.050 38.493 38.460 0.139 0.000 1.140 25 Y HN -0.073 nan 8.280 nan 0.000 0.621 26 P HA -0.091 nan 4.420 nan 0.000 0.222 26 P C -0.345 176.968 177.300 0.023 0.000 1.147 26 P CA 1.398 64.530 63.100 0.053 0.000 0.790 26 P CB 0.256 31.960 31.700 0.008 0.000 0.780 27 N N -1.387 117.254 118.700 -0.098 0.000 3.112 27 N HA 0.188 4.935 4.740 0.013 0.000 0.270 27 N C -0.503 174.789 175.510 -0.364 0.000 1.385 27 N CA -0.310 52.629 53.050 -0.186 0.000 0.986 27 N CB -0.018 38.318 38.487 -0.251 0.000 1.261 27 N HN 0.166 nan 8.380 nan 0.000 0.495 28 W N 0.016 121.331 121.300 0.025 0.000 2.324 28 W HA 0.255 4.915 4.660 0.001 0.000 0.316 28 W C 1.011 177.550 176.519 0.034 0.000 0.927 28 W CA -0.788 56.558 57.345 0.001 0.000 1.438 28 W CB 1.152 30.552 29.460 -0.102 0.000 1.085 28 W HN 0.369 nan 8.180 nan 0.000 0.532 29 G N 1.751 110.697 108.800 0.244 0.000 2.272 29 G HA2 -0.389 3.578 3.960 0.013 0.000 0.280 29 G HA3 -0.389 3.578 3.960 0.013 0.000 0.280 29 G C 0.653 175.522 174.900 -0.052 0.000 1.067 29 G CA 0.659 45.813 45.100 0.091 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 -0.082 4.265 4.340 0.013 0.000 0.204 30 Q C 2.148 178.032 176.000 -0.193 0.000 0.982 30 Q CA 2.315 58.045 55.803 -0.121 0.000 0.850 30 Q CB -0.238 28.404 28.738 -0.159 0.000 0.901 30 Q HN 0.790 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 4.398 4.550 0.012 0.000 0.291 31 Y C 2.257 178.082 175.900 -0.125 0.000 1.129 31 Y CA 1.207 59.251 58.100 -0.093 0.000 1.161 31 Y CB -0.079 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 -0.005 0.000 2.020 32 K HA -0.186 4.141 4.320 0.013 0.000 0.212 32 K C 2.079 178.538 176.600 -0.236 0.000 1.050 32 K CA 1.694 57.898 56.287 -0.138 0.000 0.929 32 K CB -0.187 32.148 32.500 -0.275 0.000 0.714 32 K HN 0.105 nan 8.250 nan 0.000 0.443 33 R N -0.490 119.781 120.500 -0.382 0.000 2.120 33 R HA -0.065 4.282 4.340 0.013 0.000 0.234 33 R C 2.270 178.489 176.300 -0.136 0.000 1.123 33 R CA 1.066 56.959 56.100 -0.344 0.000 0.975 33 R CB -0.384 29.673 30.300 -0.405 0.000 0.866 33 R HN 0.290 nan 8.270 nan 0.000 0.446 34 A N 1.390 124.117 122.820 -0.155 0.000 1.978 34 A HA -0.199 4.129 4.320 0.013 0.000 0.220 34 A C 1.464 179.004 177.584 -0.072 0.000 1.170 34 A CA 1.744 53.693 52.037 -0.147 0.000 0.636 34 A CB -0.251 18.632 19.000 -0.195 0.000 0.810 34 A HN 0.171 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 4.568 4.640 0.013 0.000 0.199 35 D C 1.941 178.277 176.300 0.059 0.000 0.978 35 D CA 0.674 54.678 54.000 0.006 0.000 0.829 35 D CB -0.290 40.518 40.800 0.014 0.000 0.981 35 D HN 0.205 nan 8.370 nan 0.000 0.464 36 L N 1.090 122.363 121.223 0.083 0.000 2.013 36 L HA -0.152 4.196 4.340 0.013 0.000 0.212 36 L C 2.537 179.667 176.870 0.433 0.000 1.073 36 L CA 1.238 56.223 54.840 0.242 0.000 0.753 36 L CB -1.194 40.961 42.059 0.161 0.000 0.890 36 L HN 0.115 nan 8.230 nan 0.000 0.432 37 I N -0.615 120.154 120.570 0.332 0.000 2.226 37 I HA -0.231 3.947 4.170 0.013 0.000 0.245 37 I C 2.531 178.615 176.117 -0.054 0.000 1.100 37 I CA 1.345 62.715 61.300 0.115 0.000 1.374 37 I CB -0.753 37.285 38.000 0.063 0.000 1.057 37 I HN 0.313 nan 8.210 nan 0.000 0.413 38 G N -0.211 108.583 108.800 -0.011 0.000 2.422 38 G HA2 -0.244 3.724 3.960 0.013 0.000 0.218 38 G HA3 -0.244 3.724 3.960 0.013 0.000 0.218 38 G C 1.456 176.350 174.900 -0.009 0.000 1.146 38 G CA 0.410 45.494 45.100 -0.027 0.000 0.769 38 G HN 0.297 nan 8.290 nan 0.000 0.547 39 Q N 0.514 120.342 119.800 0.046 0.000 2.322 39 Q HA 0.238 4.586 4.340 0.013 0.000 0.203 39 Q C 1.392 177.446 176.000 0.089 0.000 0.923 39 Q CA -0.053 55.789 55.803 0.066 0.000 0.949 39 Q CB 0.361 29.154 28.738 0.093 0.000 1.039 39 Q HN 0.549 nan 8.270 nan 0.000 0.496 40 S N -2.326 113.392 115.700 0.029 0.000 2.661 40 S HA 0.322 4.800 4.470 0.013 0.000 0.265 40 S C 0.909 175.477 174.600 -0.053 0.000 1.225 40 S CA -0.405 57.807 58.200 0.020 0.000 0.986 40 S CB 1.387 64.410 63.200 -0.296 0.000 1.008 40 S HN 0.043 nan 8.310 nan 0.000 0.565 41 S N -0.227 115.487 115.700 0.023 0.000 2.502 41 S HA 0.118 4.595 4.470 0.013 0.000 0.215 41 S C 1.281 175.889 174.600 0.014 0.000 1.009 41 S CA 0.170 58.390 58.200 0.034 0.000 0.908 41 S CB -0.448 62.811 63.200 0.099 0.000 0.801 41 S HN 0.833 nan 8.310 nan 0.000 0.505 42 Y N 1.732 122.001 120.300 -0.053 0.000 2.365 42 Y HA 0.200 4.759 4.550 0.015 0.000 0.293 42 Y C 1.651 177.530 175.900 -0.036 0.000 1.119 42 Y CA 0.206 58.273 58.100 -0.055 0.000 1.203 42 Y CB -0.872 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 1.030 121.132 120.570 -0.781 0.000 3.001 43 I HA 0.028 4.206 4.170 0.013 0.000 0.268 43 I C 0.574 176.662 176.117 -0.049 0.000 1.267 43 I CA -0.155 60.883 61.300 -0.437 0.000 1.472 43 I CB -1.240 36.480 38.000 -0.467 0.000 1.089 43 I HN 0.229 nan 8.210 nan 0.000 0.468 44 K N 0.778 121.156 120.400 -0.037 0.000 2.098 44 K HA 0.326 4.653 4.320 0.013 0.000 0.258 44 K C 0.280 176.913 176.600 0.055 0.000 0.973 44 K CA -0.727 55.588 56.287 0.046 0.000 0.898 44 K CB 0.637 33.134 32.500 -0.005 0.000 1.057 44 K HN -0.044 nan 8.250 nan 0.000 0.447 45 N N 0.959 119.676 118.700 0.029 0.000 2.738 45 N HA -0.192 4.556 4.740 0.013 0.000 0.249 45 N C -1.666 173.887 175.510 0.070 0.000 1.047 45 N CA 0.802 53.861 53.050 0.014 0.000 0.707 45 N CB -1.476 37.010 38.487 -0.002 0.000 0.937 45 N HN 0.890 nan 8.380 nan 0.000 0.545 46 N N -0.854 117.951 118.700 0.175 0.000 2.619 46 N HA 0.427 5.175 4.740 0.013 0.000 0.294 46 N C 0.318 176.000 175.510 0.286 0.000 1.279 46 N CA -0.718 52.459 53.050 0.212 0.000 0.867 46 N CB 0.698 39.305 38.487 0.200 0.000 1.329 46 N HN -0.067 nan 8.380 nan 0.000 0.557 47 D N -0.631 119.929 120.400 0.266 0.000 2.431 47 D HA 0.176 4.824 4.640 0.013 0.000 0.235 47 D C -0.350 176.167 176.300 0.361 0.000 0.980 47 D CA 0.910 55.109 54.000 0.333 0.000 0.912 47 D CB 0.631 41.564 40.800 0.221 0.000 1.056 47 D HN 0.079 nan 8.370 nan 0.000 0.494 48 V N 1.052 121.057 119.914 0.152 0.000 2.760 48 V HA 0.436 4.564 4.120 0.013 0.000 0.309 48 V C -0.624 175.348 176.094 -0.204 0.000 1.077 48 V CA -0.835 61.466 62.300 0.001 0.000 0.910 48 V CB 3.016 34.809 31.823 -0.050 0.000 1.008 48 V HN -0.250 nan 8.190 nan 0.000 0.424 49 V N 5.408 125.086 119.914 -0.394 0.000 2.531 49 V HA 0.554 4.681 4.120 0.013 0.000 0.301 49 V C -0.505 175.227 176.094 -0.603 0.000 1.034 49 V CA -0.413 61.531 62.300 -0.593 0.000 0.865 49 V CB 1.924 33.179 31.823 -0.945 0.000 0.995 49 V HN 0.703 nan 8.190 nan 0.000 0.424 50 I N 5.090 125.358 120.570 -0.503 0.000 2.330 50 I HA 0.471 4.649 4.170 0.013 0.000 0.289 50 I C -0.809 175.075 176.117 -0.389 0.000 1.001 50 I CA -0.184 60.909 61.300 -0.345 0.000 1.193 50 I CB 1.043 38.962 38.000 -0.135 0.000 1.345 50 I HN 0.365 nan 8.210 nan 0.000 0.461 51 F N 4.386 124.301 119.950 -0.059 0.000 2.399 51 F HA 0.477 5.011 4.527 0.012 0.000 0.328 51 F C 0.533 176.252 175.800 -0.135 0.000 1.084 51 F CA -0.513 57.432 58.000 -0.092 0.000 1.053 51 F CB 0.889 39.817 39.000 -0.120 0.000 1.209 51 F HN 0.409 nan 8.300 nan 0.000 0.502 52 N N 0.543 119.246 118.700 0.005 0.000 2.262 52 N HA 0.237 4.984 4.740 0.013 0.000 0.295 52 N C -0.629 174.654 175.510 -0.380 0.000 1.161 52 N CA -0.633 52.273 53.050 -0.240 0.000 0.767 52 N CB 1.969 40.227 38.487 -0.382 0.000 1.499 52 N HN 0.627 nan 8.380 nan 0.000 0.476 53 E N -0.474 119.353 120.200 -0.621 0.000 2.586 53 E HA -0.236 4.122 4.350 0.013 0.000 0.259 53 E C -0.590 175.548 176.600 -0.769 0.000 1.107 53 E CA 0.463 56.308 56.400 -0.925 0.000 0.754 53 E CB -1.043 28.512 29.700 -0.242 0.000 1.335 53 E HN 0.584 nan 8.360 nan 0.000 0.411 54 A N 0.063 122.509 122.820 -0.623 0.000 3.033 54 A HA 0.326 4.654 4.320 0.013 0.000 0.250 54 A C 0.856 178.255 177.584 -0.309 0.000 1.633 54 A CA -0.188 51.617 52.037 -0.385 0.000 1.290 54 A CB -0.859 17.969 19.000 -0.287 0.000 1.048 54 A HN 0.310 nan 8.150 nan 0.000 0.648 55 F N -0.009 119.902 119.950 -0.066 0.000 2.113 55 F HA -0.081 4.453 4.527 0.011 0.000 0.297 55 F C 1.284 177.062 175.800 -0.037 0.000 1.103 55 F CA 0.694 58.677 58.000 -0.029 0.000 1.248 55 F CB -0.131 38.856 39.000 -0.021 0.000 0.999 55 F HN 0.432 nan 8.300 nan 0.000 0.475 56 D N 0.767 121.231 120.400 0.106 0.000 2.412 56 D HA -0.046 4.602 4.640 0.013 0.000 0.257 56 D C 0.903 177.181 176.300 -0.037 0.000 1.217 56 D CA 0.151 54.166 54.000 0.024 0.000 0.897 56 D CB 0.342 41.110 40.800 -0.053 0.000 1.132 56 D HN -0.036 nan 8.370 nan 0.000 0.493 57 N N 3.097 121.802 118.700 0.007 0.000 2.104 57 N HA -0.103 4.644 4.740 0.013 0.000 0.190 57 N C 1.839 177.324 175.510 -0.042 0.000 1.024 57 N CA 1.283 54.331 53.050 -0.003 0.000 0.853 57 N CB -0.574 37.934 38.487 0.034 0.000 1.008 57 N HN 0.590 nan 8.380 nan 0.000 0.424 58 G N 0.600 109.380 108.800 -0.032 0.000 2.484 58 G HA2 -0.160 3.808 3.960 0.013 0.000 0.215 58 G HA3 -0.160 3.808 3.960 0.013 0.000 0.215 58 G C 1.632 176.381 174.900 -0.252 0.000 1.219 58 G CA 1.481 46.573 45.100 -0.013 0.000 0.791 58 G HN 0.455 nan 8.290 nan 0.000 0.550 59 A N 0.991 123.416 122.820 -0.659 0.000 1.940 59 A HA -0.051 4.277 4.320 0.013 0.000 0.219 59 A C 2.733 180.077 177.584 -0.400 0.000 1.176 59 A CA 2.778 54.353 52.037 -0.770 0.000 0.631 59 A CB -0.735 17.762 19.000 -0.838 0.000 0.814 59 A HN 0.819 nan 8.150 nan 0.000 0.446 60 S N -0.205 115.312 115.700 -0.306 0.000 2.402 60 S HA -0.149 4.329 4.470 0.013 0.000 0.229 60 S C 1.373 175.842 174.600 -0.218 0.000 1.021 60 S CA 1.352 59.389 58.200 -0.272 0.000 0.974 60 S CB -0.419 62.655 63.200 -0.209 0.000 0.800 60 S HN 0.467 nan 8.310 nan 0.000 0.484 61 D N 1.733 122.041 120.400 -0.153 0.000 2.144 61 D HA 0.015 4.663 4.640 0.013 0.000 0.200 61 D C 1.991 178.232 176.300 -0.099 0.000 0.978 61 D CA 0.914 54.854 54.000 -0.099 0.000 0.833 61 D CB -0.062 40.709 40.800 -0.049 0.000 0.961 61 D HN 0.312 nan 8.370 nan 0.000 0.470 62 K N 0.477 120.810 120.400 -0.113 0.000 2.062 62 K HA -0.046 4.281 4.320 0.013 0.000 0.205 62 K C 2.090 178.612 176.600 -0.130 0.000 1.051 62 K CA 0.157 56.394 56.287 -0.084 0.000 0.941 62 K CB -0.897 31.577 32.500 -0.043 0.000 0.719 62 K HN 0.165 nan 8.250 nan 0.000 0.440 63 L N 1.545 122.636 121.223 -0.219 0.000 1.990 63 L HA -0.137 4.211 4.340 0.013 0.000 0.213 63 L C 2.105 178.820 176.870 -0.260 0.000 1.072 63 L CA 1.548 56.207 54.840 -0.302 0.000 0.755 63 L CB -0.712 41.040 42.059 -0.511 0.000 0.889 63 L HN 0.076 nan 8.230 nan 0.000 0.432 64 L N -0.610 120.472 121.223 -0.234 0.000 2.083 64 L HA -0.195 4.153 4.340 0.013 0.000 0.209 64 L C 2.495 179.333 176.870 -0.052 0.000 1.083 64 L CA 1.570 56.339 54.840 -0.118 0.000 0.752 64 L CB -0.656 41.347 42.059 -0.093 0.000 0.899 64 L HN 0.552 nan 8.230 nan 0.000 0.433 65 S N -1.972 113.692 115.700 -0.061 0.000 2.528 65 S HA -0.023 4.454 4.470 0.013 0.000 0.219 65 S C 1.461 176.045 174.600 -0.028 0.000 0.985 65 S CA 0.411 58.588 58.200 -0.037 0.000 0.914 65 S CB -0.351 62.827 63.200 -0.036 0.000 0.776 65 S HN 0.340 nan 8.310 nan 0.000 0.526 66 N N 1.023 119.701 118.700 -0.037 0.000 2.459 66 N HA 0.108 4.856 4.740 0.013 0.000 0.181 66 N C 1.063 176.577 175.510 0.006 0.000 1.046 66 N CA 0.701 53.737 53.050 -0.023 0.000 0.904 66 N CB 0.076 38.538 38.487 -0.041 0.000 0.964 66 N HN 0.329 nan 8.380 nan 0.000 0.444 67 V N -0.781 119.150 119.914 0.029 0.000 3.645 67 V HA 0.099 4.227 4.120 0.013 0.000 0.275 67 V C 1.804 177.972 176.094 0.124 0.000 1.356 67 V CA 0.178 62.547 62.300 0.115 0.000 1.051 67 V CB 0.289 32.206 31.823 0.157 0.000 0.828 67 V HN 0.057 nan 8.190 nan 0.000 0.441 68 K N 1.736 122.164 120.400 0.045 0.000 2.127 68 K HA -0.249 4.079 4.320 0.013 0.000 0.208 68 K C 2.083 178.667 176.600 -0.027 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 0.436 nan 8.250 nan 0.000 0.450 69 K N 0.358 120.738 120.400 -0.032 0.000 1.984 69 K HA -0.200 4.128 4.320 0.013 0.000 0.209 69 K C 2.122 178.652 176.600 -0.116 0.000 1.046 69 K CA 1.911 58.154 56.287 -0.074 0.000 0.934 69 K CB -0.189 32.274 32.500 -0.062 0.000 0.717 69 K HN 0.272 nan 8.250 nan 0.000 0.438 70 E N -0.797 119.333 120.200 -0.116 0.000 2.106 70 E HA -0.145 4.213 4.350 0.013 0.000 0.192 70 E C -0.306 175.961 176.600 -0.554 0.000 0.984 70 E CA 0.945 57.152 56.400 -0.321 0.000 0.806 70 E CB 0.165 29.679 29.700 -0.310 0.000 0.750 70 E HN 0.332 nan 8.360 nan 0.000 0.458 71 Y N -0.747 119.525 120.300 -0.047 0.000 2.863 71 Y HA 0.279 4.837 4.550 0.013 0.000 0.348 71 Y C -2.087 173.783 175.900 -0.051 0.000 1.028 71 Y CA -2.348 55.740 58.100 -0.020 0.000 1.213 71 Y CB 1.392 39.856 38.460 0.008 0.000 1.120 71 Y HN 0.096 nan 8.280 nan 0.000 0.598 72 P HA -0.140 nan 4.420 nan 0.000 0.217 72 P C -0.534 176.571 177.300 -0.326 0.000 1.151 72 P CA 1.385 64.306 63.100 -0.299 0.000 0.828 72 P CB 0.142 31.471 31.700 -0.617 0.000 0.788 73 Y N 0.522 120.831 120.300 0.015 0.000 2.477 73 Y HA 0.353 4.910 4.550 0.012 0.000 0.349 73 Y C 0.935 176.845 175.900 0.018 0.000 0.977 73 Y CA -0.190 57.915 58.100 0.009 0.000 1.214 73 Y CB -0.022 38.446 38.460 0.013 0.000 1.124 73 Y HN -0.015 nan 8.280 nan 0.000 0.521 74 Q N 1.113 120.963 119.800 0.084 0.000 2.433 74 Q HA 0.572 4.920 4.340 0.013 0.000 0.279 74 Q C -0.419 175.557 176.000 -0.039 0.000 1.105 74 Q CA -1.234 54.591 55.803 0.037 0.000 0.815 74 Q CB 2.515 31.265 28.738 0.019 0.000 1.403 74 Q HN 0.681 nan 8.270 nan 0.000 0.435 75 T N -2.194 112.317 114.554 -0.071 0.000 2.936 75 T HA 0.648 5.006 4.350 0.013 0.000 0.282 75 T C -2.378 172.153 174.700 -0.282 0.000 1.003 75 T CA -1.878 60.074 62.100 -0.247 0.000 1.005 75 T CB 1.056 69.816 68.868 -0.180 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 -0.741 176.588 177.300 0.048 0.000 1.286 76 P CA -0.699 62.225 63.100 -0.293 0.000 0.777 76 P CB 0.179 31.592 31.700 -0.479 0.000 1.184 77 V N 1.865 121.880 119.914 0.169 0.000 2.461 77 V HA 0.057 4.185 4.120 0.013 0.000 0.275 77 V C 0.732 177.065 176.094 0.398 0.000 1.047 77 V CA -0.662 61.778 62.300 0.233 0.000 0.955 77 V CB 0.555 32.446 31.823 0.113 0.000 0.988 77 V HN 0.434 nan 8.190 nan 0.000 0.471 78 L N 5.508 126.947 121.223 0.360 0.000 2.615 78 L HA 0.127 4.475 4.340 0.013 0.000 0.284 78 L C 1.281 178.228 176.870 0.127 0.000 1.237 78 L CA 1.940 56.878 54.840 0.163 0.000 0.905 78 L CB -0.254 41.818 42.059 0.021 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 0.098 0.000 2.253 79 G HA2 -0.398 3.570 3.960 0.013 0.000 0.251 79 G HA3 -0.398 3.570 3.960 0.013 0.000 0.251 79 G C 1.121 176.148 174.900 0.212 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 0.264 0.000 2.075 80 R HA 0.215 4.563 4.340 0.013 0.000 0.230 80 R C 1.845 178.317 176.300 0.287 0.000 1.140 80 R CA 2.562 58.803 56.100 0.235 0.000 0.928 80 R CB -0.379 30.048 30.300 0.212 0.000 0.834 80 R HN 0.995 nan 8.270 nan 0.000 0.429 81 S N -2.449 113.466 115.700 0.359 0.000 2.697 81 S HA 0.275 4.752 4.470 0.013 0.000 0.289 81 S C 0.204 174.954 174.600 0.251 0.000 1.149 81 S CA -0.873 57.511 58.200 0.307 0.000 0.850 81 S CB 1.666 64.984 63.200 0.196 0.000 1.151 81 S HN 0.273 nan 8.310 nan 0.000 0.491 82 Q N -0.135 119.704 119.800 0.065 0.000 2.352 82 Q HA 0.349 4.697 4.340 0.013 0.000 0.212 82 Q C -0.353 175.713 176.000 0.109 0.000 0.888 82 Q CA 0.092 55.823 55.803 -0.120 0.000 0.934 82 Q CB 0.507 29.071 28.738 -0.291 0.000 1.093 82 Q HN 0.742 nan 8.270 nan 0.000 0.523 83 S N -1.094 114.683 115.700 0.129 0.000 2.541 83 S HA 0.556 5.033 4.470 0.013 0.000 0.283 83 S C 0.481 175.096 174.600 0.025 0.000 1.196 83 S CA 0.014 58.262 58.200 0.080 0.000 1.062 83 S CB 1.528 64.750 63.200 0.037 0.000 1.009 83 S HN 0.491 nan 8.310 nan 0.000 0.502 84 G N 1.085 109.857 108.800 -0.046 0.000 2.179 84 G HA2 -0.187 3.780 3.960 0.013 0.000 0.220 84 G HA3 -0.187 3.780 3.960 0.013 0.000 0.220 84 G C -0.489 174.189 174.900 -0.370 0.000 0.990 84 G CA -0.622 44.341 45.100 -0.229 0.000 0.646 84 G HN 0.583 nan 8.290 nan 0.000 0.517 85 W N 0.304 121.600 121.300 -0.008 0.000 2.627 85 W HA 0.671 5.338 4.660 0.012 0.000 0.339 85 W C 0.636 177.162 176.519 0.012 0.000 1.058 85 W CA -0.505 56.842 57.345 0.003 0.000 1.223 85 W CB 1.131 30.576 29.460 -0.025 0.000 1.389 85 W HN -0.040 nan 8.180 nan 0.000 0.541 86 D N 0.592 121.164 120.400 0.287 0.000 2.224 86 D HA -0.065 4.582 4.640 0.013 0.000 0.205 86 D C 0.526 176.927 176.300 0.169 0.000 0.965 86 D CA 1.439 55.553 54.000 0.190 0.000 0.852 86 D CB 0.333 41.246 40.800 0.189 0.000 0.947 86 D HN -0.049 nan 8.370 nan 0.000 0.494 87 K N -0.718 119.800 120.400 0.196 0.000 2.562 87 K HA 0.335 4.663 4.320 0.013 0.000 0.267 87 K C -1.672 174.935 176.600 0.011 0.000 0.938 87 K CA -0.396 55.952 56.287 0.102 0.000 0.840 87 K CB 2.127 34.696 32.500 0.114 0.000 1.390 87 K HN -0.193 nan 8.250 nan 0.000 0.428 88 T N 2.770 117.274 114.554 -0.083 0.000 2.906 88 T HA 0.388 4.745 4.350 0.013 0.000 0.302 88 T C -0.768 173.818 174.700 -0.190 0.000 1.002 88 T CA -0.632 61.325 62.100 -0.238 0.000 0.988 88 T CB 1.212 69.873 68.868 -0.346 0.000 0.972 88 T HN 0.399 nan 8.240 nan 0.000 0.447 89 E N 1.254 121.319 120.200 -0.225 0.000 2.303 89 E HA 0.765 5.122 4.350 0.013 0.000 0.254 89 E C 0.713 177.045 176.600 -0.447 0.000 0.979 89 E CA -1.010 55.276 56.400 -0.189 0.000 0.843 89 E CB 1.677 31.406 29.700 0.048 0.000 1.245 89 E HN 0.814 nan 8.360 nan 0.000 0.413 90 G N 0.419 108.925 108.800 -0.491 0.000 2.542 90 G HA2 -0.248 3.720 3.960 0.013 0.000 0.235 90 G HA3 -0.248 3.720 3.960 0.013 0.000 0.235 90 G C -0.272 174.467 174.900 -0.268 0.000 1.286 90 G CA -0.206 44.502 45.100 -0.654 0.000 0.904 90 G HN 0.390 nan 8.290 nan 0.000 0.577 91 S N 0.457 116.030 115.700 -0.212 0.000 2.979 91 S HA 0.403 4.881 4.470 0.013 0.000 0.210 91 S C -0.044 174.512 174.600 -0.074 0.000 1.364 91 S CA -0.151 57.995 58.200 -0.090 0.000 1.208 91 S CB -0.053 63.118 63.200 -0.049 0.000 1.167 91 S HN 0.658 nan 8.310 nan 0.000 0.519 92 Y N 3.205 123.396 120.300 -0.182 0.000 2.497 92 Y HA 0.293 4.851 4.550 0.013 0.000 0.334 92 Y C 0.484 176.329 175.900 -0.090 0.000 1.199 92 Y CA 0.261 58.270 58.100 -0.152 0.000 1.425 92 Y CB 0.414 38.769 38.460 -0.175 0.000 1.291 92 Y HN 0.407 nan 8.280 nan 0.000 0.562 93 S N 1.969 117.348 115.700 -0.535 0.000 2.541 93 S HA 0.418 4.896 4.470 0.013 0.000 0.271 93 S C -0.652 173.703 174.600 -0.408 0.000 1.133 93 S CA -0.901 57.133 58.200 -0.276 0.000 0.876 93 S CB 1.667 64.771 63.200 -0.160 0.000 1.105 93 S HN 0.545 nan 8.310 nan 0.000 0.470 94 S N 1.055 116.687 115.700 -0.114 0.000 2.573 94 S HA 0.217 4.695 4.470 0.013 0.000 0.244 94 S C 0.842 175.416 174.600 -0.043 0.000 0.984 94 S CA 0.100 58.272 58.200 -0.045 0.000 1.001 94 S CB -0.232 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 -2.150 112.359 114.554 -0.075 0.000 3.288 95 T HA 0.388 4.745 4.350 0.013 0.000 0.293 95 T C -0.022 174.642 174.700 -0.060 0.000 1.008 95 T CA -0.299 61.772 62.100 -0.049 0.000 0.929 95 T CB 0.142 68.987 68.868 -0.038 0.000 1.152 95 T HN 0.088 nan 8.240 nan 0.000 0.517 96 V N 1.094 120.958 119.914 -0.083 0.000 2.667 96 V HA 0.791 4.919 4.120 0.013 0.000 0.308 96 V C 1.392 177.457 176.094 -0.048 0.000 1.048 96 V CA -0.233 62.020 62.300 -0.077 0.000 0.928 96 V CB 1.448 33.201 31.823 -0.116 0.000 1.004 96 V HN 0.417 nan 8.190 nan 0.000 0.444 97 A N 4.396 127.197 122.820 -0.032 0.000 1.930 97 A HA 0.061 4.389 4.320 0.013 0.000 0.217 97 A C 0.931 178.518 177.584 0.005 0.000 1.175 97 A CA 1.469 53.501 52.037 -0.009 0.000 0.627 97 A CB -0.110 18.890 19.000 0.000 0.000 0.815 97 A HN 0.842 nan 8.150 nan 0.000 0.443 98 E N -0.961 119.236 120.200 -0.005 0.000 2.416 98 E HA 0.431 4.789 4.350 0.013 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 0.022 0.000 0.784 98 E CB 1.343 31.005 29.700 -0.063 0.000 1.301 98 E HN 0.326 nan 8.360 nan 0.000 0.454 99 D N 0.364 120.859 120.400 0.158 0.000 2.301 99 D HA 0.268 4.916 4.640 0.013 0.000 0.287 99 D C 1.030 177.488 176.300 0.264 0.000 1.179 99 D CA 0.249 54.349 54.000 0.167 0.000 1.060 99 D CB -0.356 40.553 40.800 0.182 0.000 1.135 99 D HN 0.473 nan 8.370 nan 0.000 0.531 100 G N -3.454 105.485 108.800 0.232 0.000 2.850 100 G HA2 0.398 4.366 3.960 0.013 0.000 0.211 100 G HA3 0.398 4.366 3.960 0.013 0.000 0.211 100 G C 1.167 176.186 174.900 0.200 0.000 1.124 100 G CA 0.252 45.496 45.100 0.241 0.000 0.769 100 G HN 1.095 nan 8.290 nan 0.000 0.535 101 G N -0.825 107.974 108.800 -0.001 0.000 2.179 101 G HA2 -0.253 3.715 3.960 0.013 0.000 0.260 101 G HA3 -0.253 3.715 3.960 0.013 0.000 0.260 101 G C 0.246 175.030 174.900 -0.194 0.000 0.977 101 G CA 0.377 45.215 45.100 -0.436 0.000 0.641 101 G HN 0.861 nan 8.290 nan 0.000 0.533 102 V N 0.753 120.663 119.914 -0.006 0.000 2.439 102 V HA 0.820 4.948 4.120 0.013 0.000 0.282 102 V C 0.501 176.675 176.094 0.133 0.000 1.039 102 V CA 0.065 62.404 62.300 0.064 0.000 0.913 102 V CB 1.328 33.214 31.823 0.106 0.000 0.983 102 V HN 1.437 nan 8.190 nan 0.000 0.460 103 A N 5.800 128.710 122.820 0.150 0.000 2.520 103 A HA 0.888 5.216 4.320 0.013 0.000 0.298 103 A C -1.129 176.539 177.584 0.141 0.000 1.051 103 A CA -0.525 51.621 52.037 0.181 0.000 0.690 103 A CB 1.416 20.522 19.000 0.177 0.000 1.281 103 A HN 0.710 nan 8.150 nan 0.000 0.402 104 I N 2.343 122.974 120.570 0.102 0.000 2.433 104 I HA 0.587 4.765 4.170 0.013 0.000 0.292 104 I C -0.184 175.945 176.117 0.019 0.000 1.001 104 I CA -1.055 60.255 61.300 0.016 0.000 1.119 104 I CB 1.947 39.964 38.000 0.028 0.000 1.289 104 I HN 0.615 nan 8.210 nan 0.000 0.438 105 V N 2.090 121.976 119.914 -0.047 0.000 3.046 105 V HA 0.887 5.015 4.120 0.013 0.000 0.316 105 V C -0.503 175.630 176.094 0.066 0.000 1.104 105 V CA -0.453 61.861 62.300 0.025 0.000 1.006 105 V CB 1.958 33.798 31.823 0.030 0.000 1.058 105 V HN 0.784 nan 8.190 nan 0.000 0.440 106 S N 0.405 116.267 115.700 0.270 0.000 2.535 106 S HA 0.439 4.917 4.470 0.013 0.000 0.272 106 S C 0.160 175.003 174.600 0.405 0.000 1.149 106 S CA -0.625 57.795 58.200 0.365 0.000 0.888 106 S CB 2.168 65.505 63.200 0.229 0.000 1.110 106 S HN 0.885 nan 8.310 nan 0.000 0.463 107 K N 1.285 121.834 120.400 0.248 0.000 2.288 107 K HA 0.039 4.367 4.320 0.013 0.000 0.201 107 K C -0.487 175.984 176.600 -0.216 0.000 1.048 107 K CA 1.074 57.265 56.287 -0.161 0.000 0.956 107 K CB 0.002 32.185 32.500 -0.529 0.000 0.746 107 K HN 0.585 nan 8.250 nan 0.000 0.461 108 Y N 0.327 120.641 120.300 0.024 0.000 2.487 108 Y HA 0.274 4.832 4.550 0.012 0.000 0.337 108 Y C -2.299 173.147 175.900 -0.757 0.000 1.076 108 Y CA -3.425 54.506 58.100 -0.281 0.000 1.115 108 Y CB 0.531 38.889 38.460 -0.169 0.000 1.235 108 Y HN -0.138 nan 8.280 nan 0.000 0.468 109 P HA -0.011 nan 4.420 nan 0.000 0.260 109 P C -0.603 176.466 177.300 -0.386 0.000 1.172 109 P CA 0.727 63.210 63.100 -1.029 0.000 0.760 109 P CB 0.255 31.659 31.700 -0.494 0.000 0.773 110 I N 4.648 125.100 120.570 -0.195 0.000 2.301 110 I HA 0.126 4.304 4.170 0.013 0.000 0.292 110 I C 1.374 177.481 176.117 -0.018 0.000 1.046 110 I CA -0.120 61.150 61.300 -0.052 0.000 1.282 110 I CB 0.835 38.853 38.000 0.029 0.000 1.409 110 I HN 0.248 nan 8.210 nan 0.000 0.484 111 K N 5.276 125.662 120.400 -0.023 0.000 2.358 111 K HA 0.249 4.576 4.320 0.013 0.000 0.197 111 K C 0.042 176.681 176.600 0.065 0.000 1.025 111 K CA 0.153 56.448 56.287 0.013 0.000 1.104 111 K CB 0.717 33.215 32.500 -0.003 0.000 0.855 111 K HN 0.596 nan 8.250 nan 0.000 0.531 112 E N 1.449 121.701 120.200 0.085 0.000 2.431 112 E HA 0.089 4.447 4.350 0.013 0.000 0.287 112 E C -2.016 174.708 176.600 0.206 0.000 1.032 112 E CA -0.636 55.869 56.400 0.174 0.000 0.839 112 E CB 1.198 31.057 29.700 0.266 0.000 1.218 112 E HN 0.048 nan 8.360 nan 0.000 0.424 113 K N 3.864 124.434 120.400 0.284 0.000 2.652 113 K HA 0.477 4.805 4.320 0.013 0.000 0.249 113 K C -1.177 175.757 176.600 0.556 0.000 0.986 113 K CA -0.759 55.767 56.287 0.398 0.000 0.867 113 K CB 1.012 33.687 32.500 0.292 0.000 1.201 113 K HN 0.197 nan 8.250 nan 0.000 0.450 114 I N 2.563 123.458 120.570 0.542 0.000 2.498 114 I HA 0.177 4.354 4.170 0.013 0.000 0.301 114 I C -0.043 176.061 176.117 -0.022 0.000 0.984 114 I CA -0.345 61.138 61.300 0.304 0.000 1.204 114 I CB 1.961 40.148 38.000 0.311 0.000 1.362 114 I HN 0.623 nan 8.210 nan 0.000 0.471 115 Q N 4.397 123.897 119.800 -0.500 0.000 2.309 115 Q HA 0.622 4.969 4.340 0.013 0.000 0.264 115 Q C -1.305 174.286 176.000 -0.682 0.000 1.008 115 Q CA -0.843 54.435 55.803 -0.875 0.000 0.853 115 Q CB 2.228 29.974 28.738 -1.653 0.000 1.314 115 Q HN 0.705 nan 8.270 nan 0.000 0.448 116 H N 1.121 119.598 119.070 -0.990 0.000 2.689 116 H HA 0.524 5.088 4.556 0.012 0.000 0.346 116 H C -1.622 173.156 175.328 -0.916 0.000 1.037 116 H CA -0.724 54.719 56.048 -1.008 0.000 1.234 116 H CB 1.719 30.513 29.762 -1.614 0.000 1.572 116 H HN 0.530 nan 8.280 nan 0.000 0.524 117 V N 5.913 125.357 119.914 -0.783 0.000 2.481 117 V HA 0.202 4.330 4.120 0.013 0.000 0.286 117 V C -0.205 175.650 176.094 -0.398 0.000 1.042 117 V CA -0.561 61.419 62.300 -0.534 0.000 0.928 117 V CB 0.621 32.263 31.823 -0.302 0.000 0.986 117 V HN 0.602 nan 8.190 nan 0.000 0.462 118 F N 3.013 122.966 119.950 0.005 0.000 2.506 118 F HA 0.263 4.797 4.527 0.012 0.000 0.351 118 F C 1.321 177.133 175.800 0.021 0.000 1.136 118 F CA -0.376 57.681 58.000 0.094 0.000 1.298 118 F CB 0.336 39.405 39.000 0.114 0.000 1.145 118 F HN 0.374 nan 8.300 nan 0.000 0.593 119 K N 0.667 121.224 120.400 0.262 0.000 2.103 119 K HA -0.027 4.301 4.320 0.013 0.000 0.204 119 K C 0.362 177.029 176.600 0.112 0.000 1.052 119 K CA 0.791 57.157 56.287 0.133 0.000 0.945 119 K CB -0.148 32.423 32.500 0.119 0.000 0.722 119 K HN 0.637 nan 8.250 nan 0.000 0.443 120 S N -0.860 114.920 115.700 0.133 0.000 2.565 120 S HA 0.810 5.288 4.470 0.013 0.000 0.290 120 S C 0.060 174.707 174.600 0.079 0.000 1.150 120 S CA -0.482 57.765 58.200 0.078 0.000 1.058 120 S CB 2.138 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 -0.224 108.606 108.800 0.051 0.000 2.633 121 G HA2 0.507 4.475 3.960 0.013 0.000 0.299 121 G HA3 0.507 4.475 3.960 0.013 0.000 0.299 121 G C -0.793 174.122 174.900 0.025 0.000 1.501 121 G CA -0.223 44.904 45.100 0.045 0.000 0.887 121 G HN 1.605 nan 8.290 nan 0.000 0.561 122 c N 0.602 119.216 118.600 0.023 0.000 2.971 122 c HA 1.045 5.623 4.570 0.013 0.000 0.310 122 c C 1.511 175.610 174.090 0.015 0.000 1.285 122 c CA 0.524 56.856 56.329 0.006 0.000 1.593 122 c CB 1.234 43.748 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 2.550 123 G HA2 -0.281 3.686 3.960 0.013 0.000 0.277 123 G HA3 -0.281 3.686 3.960 0.013 0.000 0.277 123 G C 0.081 174.945 174.900 -0.060 0.000 1.190 123 G CA 0.959 46.046 45.100 -0.021 0.000 0.971 123 G HN 1.017 nan 8.290 nan 0.000 0.559 124 F N 1.129 121.071 119.950 -0.013 0.000 2.186 124 F HA 0.076 4.613 4.527 0.015 0.000 0.299 124 F C 2.615 178.386 175.800 -0.048 0.000 1.090 124 F CA 1.924 59.908 58.000 -0.026 0.000 1.307 124 F CB -0.232 38.754 39.000 -0.024 0.000 1.019 124 F HN 0.299 nan 8.300 nan 0.000 0.489 125 D N -0.431 120.051 120.400 0.137 0.000 2.351 125 D HA -0.154 4.494 4.640 0.013 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 0.603 119.314 118.700 0.018 0.000 2.270 126 N HA -0.136 4.612 4.740 0.013 0.000 0.181 126 N C 0.364 175.860 175.510 -0.023 0.000 1.016 126 N CA 0.785 53.830 53.050 -0.008 0.000 0.870 126 N CB 0.084 38.550 38.487 -0.035 0.000 0.979 126 N HN -0.021 nan 8.380 nan 0.000 0.431 127 D N 0.026 120.408 120.400 -0.029 0.000 2.889 127 D HA 0.252 4.899 4.640 0.013 0.000 0.243 127 D C -0.876 175.410 176.300 -0.025 0.000 1.270 127 D CA -0.043 53.935 54.000 -0.036 0.000 0.838 127 D CB -0.079 40.692 40.800 -0.049 0.000 1.040 127 D HN -0.038 nan 8.370 nan 0.000 0.480 128 S N -0.935 114.754 115.700 -0.019 0.000 2.661 128 S HA 0.377 4.854 4.470 0.013 0.000 0.285 128 S C 0.058 174.645 174.600 -0.021 0.000 1.138 128 S CA -0.872 57.321 58.200 -0.013 0.000 0.855 128 S CB 1.479 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 0.510 119.202 118.700 -0.015 0.000 2.671 129 N HA 0.161 4.909 4.740 0.013 0.000 0.303 129 N C -0.872 174.626 175.510 -0.021 0.000 1.351 129 N CA -0.100 52.908 53.050 -0.071 0.000 0.991 129 N CB 0.200 38.594 38.487 -0.156 0.000 1.307 129 N HN 0.293 nan 8.380 nan 0.000 0.512 130 K N 0.338 120.770 120.400 0.053 0.000 2.382 130 K HA 0.396 4.723 4.320 0.013 0.000 0.275 130 K C 0.538 177.078 176.600 -0.100 0.000 1.009 130 K CA -0.151 56.193 56.287 0.095 0.000 0.970 130 K CB 1.185 33.806 32.500 0.201 0.000 0.934 130 K HN 0.248 nan 8.250 nan 0.000 0.479 131 G N 1.546 110.148 108.800 -0.331 0.000 2.364 131 G HA2 0.362 4.329 3.960 0.013 0.000 0.286 131 G HA3 0.362 4.329 3.960 0.013 0.000 0.286 131 G C -1.722 172.861 174.900 -0.527 0.000 1.241 131 G CA -0.914 43.491 45.100 -1.159 0.000 0.887 131 G HN 0.509 nan 8.290 nan 0.000 0.484 132 F N -1.053 118.587 119.950 -0.516 0.000 2.594 132 F HA 0.885 5.419 4.527 0.012 0.000 0.335 132 F C -0.572 175.122 175.800 -0.176 0.000 1.058 132 F CA -1.664 56.215 58.000 -0.201 0.000 0.981 132 F CB 2.009 40.942 39.000 -0.111 0.000 1.289 132 F HN 0.341 nan 8.300 nan 0.000 0.490 133 V N 2.505 122.518 119.914 0.165 0.000 2.349 133 V HA 0.206 4.333 4.120 0.013 0.000 0.284 133 V C -1.061 175.206 176.094 0.289 0.000 1.014 133 V CA -0.706 61.671 62.300 0.129 0.000 0.826 133 V CB 0.687 32.635 31.823 0.208 0.000 1.009 133 V HN 0.805 nan 8.190 nan 0.000 0.431 134 Y N 3.889 124.300 120.300 0.185 0.000 2.336 134 Y HA 0.587 5.144 4.550 0.013 0.000 0.331 134 Y C 0.367 176.439 175.900 0.287 0.000 1.211 134 Y CA 0.627 58.901 58.100 0.290 0.000 1.346 134 Y CB 1.443 40.148 38.460 0.407 0.000 1.271 134 Y HN 0.587 nan 8.280 nan 0.000 0.538 135 T N 6.451 120.584 114.554 -0.701 0.000 2.916 135 T HA 0.291 4.649 4.350 0.013 0.000 0.305 135 T C -1.650 172.609 174.700 -0.735 0.000 1.119 135 T CA -0.982 60.825 62.100 -0.489 0.000 1.008 135 T CB 0.911 69.695 68.868 -0.140 0.000 1.129 135 T HN 0.562 nan 8.240 nan 0.000 0.480 136 K N 5.078 125.249 120.400 -0.382 0.000 2.624 136 K HA 0.316 4.644 4.320 0.013 0.000 0.200 136 K C -0.161 176.319 176.600 -0.201 0.000 1.036 136 K CA -0.486 55.626 56.287 -0.292 0.000 1.029 136 K CB 0.191 32.675 32.500 -0.027 0.000 1.317 136 K HN 0.772 nan 8.250 nan 0.000 0.555 137 I N -0.432 120.016 120.570 -0.203 0.000 2.764 137 I HA 0.319 4.496 4.170 0.013 0.000 0.294 137 I C -0.373 175.645 176.117 -0.165 0.000 1.045 137 I CA -0.251 60.962 61.300 -0.146 0.000 1.340 137 I CB 1.101 39.044 38.000 -0.095 0.000 1.436 137 I HN 0.472 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 0.286 4.644 4.350 0.013 0.000 0.255 138 E C -1.314 175.216 176.600 -0.117 0.000 0.881 138 E CA -0.844 55.484 56.400 -0.121 0.000 0.752 138 E CB 1.105 30.753 29.700 -0.088 0.000 1.176 138 E HN 0.649 nan 8.360 nan 0.000 0.421 139 K N 4.339 124.620 120.400 -0.197 0.000 2.316 139 K HA 0.255 4.583 4.320 0.013 0.000 0.267 139 K C -0.582 175.917 176.600 -0.169 0.000 1.025 139 K CA -0.164 55.925 56.287 -0.330 0.000 0.896 139 K CB 0.224 32.304 32.500 -0.699 0.000 1.124 139 K HN 0.727 nan 8.250 nan 0.000 0.451 140 N N 3.574 122.239 118.700 -0.059 0.000 2.758 140 N HA -0.232 4.515 4.740 0.013 0.000 0.248 140 N C 0.379 175.876 175.510 -0.022 0.000 1.076 140 N CA 0.199 53.237 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 1.044 nan 8.380 nan 0.000 0.550 141 G N -0.785 108.001 108.800 -0.022 0.000 2.184 141 G HA2 -0.377 3.590 3.960 0.013 0.000 0.264 141 G HA3 -0.377 3.590 3.960 0.013 0.000 0.264 141 G C -0.027 174.861 174.900 -0.020 0.000 0.975 141 G CA 1.012 46.103 45.100 -0.016 0.000 0.642 141 G HN 0.491 nan 8.290 nan 0.000 0.536 142 K N 0.367 120.745 120.400 -0.037 0.000 2.138 142 K HA 0.492 4.820 4.320 0.013 0.000 0.263 142 K C -0.612 175.956 176.600 -0.052 0.000 0.965 142 K CA -0.958 55.310 56.287 -0.030 0.000 0.868 142 K CB 0.822 33.305 32.500 -0.028 0.000 1.083 142 K HN 0.052 nan 8.250 nan 0.000 0.443 143 N N 1.406 120.087 118.700 -0.030 0.000 2.444 143 N HA 0.230 4.978 4.740 0.013 0.000 0.271 143 N C -1.103 174.342 175.510 -0.108 0.000 1.069 143 N CA -0.291 52.703 53.050 -0.094 0.000 0.965 143 N CB 1.252 39.711 38.487 -0.047 0.000 1.092 143 N HN 0.196 nan 8.380 nan 0.000 0.476 144 V N 2.968 122.755 119.914 -0.212 0.000 2.604 144 V HA 0.366 4.494 4.120 0.013 0.000 0.305 144 V C -0.375 175.570 176.094 -0.247 0.000 1.043 144 V CA -0.851 61.395 62.300 -0.090 0.000 0.888 144 V CB 1.748 33.567 31.823 -0.007 0.000 0.995 144 V HN 0.618 nan 8.190 nan 0.000 0.429 145 H N 2.654 121.772 119.070 0.080 0.000 2.505 145 H HA 0.682 5.245 4.556 0.013 0.000 0.338 145 H C -1.250 174.129 175.328 0.086 0.000 1.057 145 H CA -0.542 55.528 56.048 0.037 0.000 1.202 145 H CB 2.429 32.266 29.762 0.125 0.000 1.466 145 H HN 0.394 nan 8.280 nan 0.000 0.499 146 V N 5.607 125.560 119.914 0.066 0.000 2.525 146 V HA 0.300 4.428 4.120 0.013 0.000 0.299 146 V C 0.040 176.185 176.094 0.085 0.000 1.034 146 V CA -0.569 61.795 62.300 0.107 0.000 0.863 146 V CB 2.073 33.916 31.823 0.032 0.000 0.999 146 V HN 0.625 nan 8.190 nan 0.000 0.423 147 I N 3.789 124.458 120.570 0.166 0.000 2.378 147 I HA 0.652 4.830 4.170 0.013 0.000 0.291 147 I C 0.637 176.852 176.117 0.164 0.000 0.992 147 I CA -0.331 61.084 61.300 0.192 0.000 1.154 147 I CB 2.005 40.120 38.000 0.191 0.000 1.315 147 I HN 0.729 nan 8.210 nan 0.000 0.448 148 G N 3.269 112.175 108.800 0.175 0.000 2.415 148 G HA2 0.615 4.583 3.960 0.013 0.000 0.327 148 G HA3 0.615 4.583 3.960 0.013 0.000 0.327 148 G C -0.815 174.214 174.900 0.215 0.000 1.182 148 G CA -0.211 44.982 45.100 0.154 0.000 0.924 148 G HN 0.498 nan 8.290 nan 0.000 0.470 149 T N -0.699 113.991 114.554 0.226 0.000 2.778 149 T HA 0.658 5.016 4.350 0.013 0.000 0.293 149 T C -1.668 173.246 174.700 0.356 0.000 1.144 149 T CA -0.631 61.658 62.100 0.316 0.000 1.010 149 T CB 1.616 70.713 68.868 0.383 0.000 1.325 149 T HN 0.703 nan 8.240 nan 0.000 0.515 150 H N 1.200 120.441 119.070 0.286 0.000 3.298 150 H HA 0.341 4.904 4.556 0.012 0.000 0.328 150 H C -0.468 175.052 175.328 0.321 0.000 1.278 150 H CA -0.554 55.637 56.048 0.238 0.000 1.609 150 H CB 0.652 30.512 29.762 0.163 0.000 2.082 150 H HN 0.848 nan 8.280 nan 0.000 0.465 151 T N 0.908 115.610 114.554 0.247 0.000 2.810 151 T HA 0.102 4.459 4.350 0.013 0.000 0.277 151 T C 0.590 175.268 174.700 -0.036 0.000 0.973 151 T CA -0.892 61.261 62.100 0.089 0.000 0.949 151 T CB 1.409 70.289 68.868 0.019 0.000 1.075 151 T HN 0.541 nan 8.240 nan 0.000 0.537 152 Q N 1.516 121.283 119.800 -0.056 0.000 2.269 152 Q HA 0.188 4.536 4.340 0.013 0.000 0.300 152 Q C -0.053 175.937 176.000 -0.017 0.000 1.070 152 Q CA 0.141 55.922 55.803 -0.038 0.000 0.957 152 Q CB -0.083 28.634 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 -0.016 0.000 2.672 153 S HA 0.354 4.831 4.470 0.013 0.000 0.276 153 S C -0.580 174.022 174.600 0.003 0.000 1.207 153 S CA -1.008 57.194 58.200 0.003 0.000 1.002 153 S CB 0.904 64.109 63.200 0.008 0.000 0.998 153 S HN 0.671 nan 8.310 nan 0.000 0.542 154 E N 1.376 121.565 120.200 -0.017 0.000 2.341 154 E HA 0.055 4.412 4.350 0.013 0.000 0.256 154 E C -0.882 175.715 176.600 -0.005 0.000 1.125 154 E CA 0.154 56.541 56.400 -0.022 0.000 0.939 154 E CB 0.075 29.734 29.700 -0.068 0.000 0.991 154 E HN 0.431 nan 8.360 nan 0.000 0.458 155 D N 2.179 122.597 120.400 0.031 0.000 2.392 155 D HA 0.094 4.742 4.640 0.013 0.000 0.228 155 D C 0.286 176.622 176.300 0.061 0.000 1.074 155 D CA -0.353 53.689 54.000 0.070 0.000 0.838 155 D CB 1.372 42.235 40.800 0.105 0.000 1.067 155 D HN 0.173 nan 8.370 nan 0.000 0.511 156 S N 3.017 118.756 115.700 0.065 0.000 2.442 156 S HA -0.082 4.396 4.470 0.013 0.000 0.236 156 S C 1.079 175.716 174.600 0.062 0.000 1.007 156 S CA 0.808 59.042 58.200 0.057 0.000 0.965 156 S CB 0.187 63.429 63.200 0.069 0.000 0.773 156 S HN 0.436 nan 8.310 nan 0.000 0.504 157 R N 0.899 121.445 120.500 0.078 0.000 3.057 157 R HA 0.339 4.687 4.340 0.013 0.000 0.291 157 R C -1.014 175.303 176.300 0.028 0.000 1.394 157 R CA -0.155 55.977 56.100 0.053 0.000 1.630 157 R CB 0.498 30.836 30.300 0.064 0.000 1.268 157 R HN 0.430 nan 8.270 nan 0.000 0.621 158 c N -1.822 116.788 118.600 0.016 0.000 3.097 158 c HA 0.626 5.204 4.570 0.013 0.000 0.422 158 c C 0.611 174.691 174.090 -0.017 0.000 0.999 158 c CA -0.104 56.216 56.329 -0.014 0.000 1.235 158 c CB 0.400 42.910 42.510 -0.000 0.000 1.615 158 c HN 0.933 nan 8.230 nan 0.000 0.553 159 G N 3.105 111.850 108.800 -0.092 0.000 2.668 159 G HA2 0.292 4.260 3.960 0.013 0.000 0.266 159 G HA3 0.292 4.260 3.960 0.013 0.000 0.266 159 G C 0.739 175.681 174.900 0.071 0.000 1.328 159 G CA 0.852 45.883 45.100 -0.116 0.000 0.911 159 G HN 2.493 nan 8.290 nan 0.000 0.567 160 A N -1.523 121.439 122.820 0.236 0.000 2.134 160 A HA 0.645 4.973 4.320 0.013 0.000 0.223 160 A C 2.286 179.942 177.584 0.121 0.000 1.738 160 A CA 1.580 53.706 52.037 0.149 0.000 0.722 160 A CB -0.348 18.732 19.000 0.133 0.000 1.346 160 A HN 2.298 nan 8.150 nan 0.000 0.557 161 G N -1.912 106.951 108.800 0.105 0.000 3.805 161 G HA2 0.345 4.313 3.960 0.013 0.000 0.290 161 G HA3 0.345 4.313 3.960 0.013 0.000 0.290 161 G C 0.562 175.460 174.900 -0.003 0.000 1.077 161 G CA 0.096 45.212 45.100 0.027 0.000 0.852 161 G HN 0.533 nan 8.290 nan 0.000 0.531 162 H N 1.145 120.212 119.070 -0.004 0.000 2.423 162 H HA -0.089 4.475 4.556 0.012 0.000 0.297 162 H C 2.421 177.741 175.328 -0.012 0.000 1.075 162 H CA 1.788 57.831 56.048 -0.008 0.000 1.342 162 H CB 0.384 30.142 29.762 -0.006 0.000 1.395 162 H HN 0.465 nan 8.280 nan 0.000 0.530 163 D N 0.614 121.074 120.400 0.101 0.000 2.149 163 D HA -0.222 4.426 4.640 0.013 0.000 0.198 163 D C 2.157 178.463 176.300 0.009 0.000 0.990 163 D CA 1.228 55.255 54.000 0.045 0.000 0.839 163 D CB -0.375 40.447 40.800 0.036 0.000 0.948 163 D HN 0.380 nan 8.370 nan 0.000 0.460 164 R N 0.963 121.463 120.500 -0.000 0.000 2.075 164 R HA -0.047 4.300 4.340 0.013 0.000 0.232 164 R C 2.190 178.465 176.300 -0.043 0.000 1.126 164 R CA 1.096 57.184 56.100 -0.019 0.000 0.963 164 R CB 0.039 30.328 30.300 -0.019 0.000 0.858 164 R HN 0.074 nan 8.270 nan 0.000 0.435 165 K N 0.074 120.437 120.400 -0.062 0.000 2.148 165 K HA -0.049 4.279 4.320 0.013 0.000 0.204 165 K C 2.005 178.571 176.600 -0.057 0.000 1.050 165 K CA 1.265 57.505 56.287 -0.079 0.000 0.942 165 K CB -0.001 32.415 32.500 -0.139 0.000 0.724 165 K HN 0.242 nan 8.250 nan 0.000 0.446 166 I N 0.578 121.125 120.570 -0.037 0.000 2.233 166 I HA -0.237 3.940 4.170 0.013 0.000 0.243 166 I C 2.348 178.400 176.117 -0.109 0.000 1.093 166 I CA 1.060 62.332 61.300 -0.047 0.000 1.380 166 I CB -0.160 37.831 38.000 -0.016 0.000 1.067 166 I HN 0.094 nan 8.210 nan 0.000 0.413 167 R N 0.746 121.186 120.500 -0.099 0.000 2.105 167 R HA -0.194 4.154 4.340 0.013 0.000 0.239 167 R C 2.424 178.644 176.300 -0.133 0.000 1.135 167 R CA 1.553 57.575 56.100 -0.130 0.000 0.967 167 R CB -0.479 29.783 30.300 -0.064 0.000 0.861 167 R HN 0.397 nan 8.270 nan 0.000 0.442 168 A N 1.040 123.803 122.820 -0.095 0.000 1.865 168 A HA -0.250 4.078 4.320 0.013 0.000 0.217 168 A C 2.042 179.572 177.584 -0.090 0.000 1.191 168 A CA 1.658 53.643 52.037 -0.086 0.000 0.623 168 A CB -0.527 18.432 19.000 -0.068 0.000 0.826 168 A HN 0.434 nan 8.150 nan 0.000 0.444 169 E N -0.421 119.728 120.200 -0.085 0.000 2.058 169 E HA -0.274 4.084 4.350 0.013 0.000 0.194 169 E C 2.214 178.757 176.600 -0.094 0.000 0.997 169 E CA 1.533 57.895 56.400 -0.062 0.000 0.801 169 E CB -0.181 29.498 29.700 -0.036 0.000 0.746 169 E HN 0.770 nan 8.360 nan 0.000 0.450 170 Q N -0.165 119.486 119.800 -0.250 0.000 2.020 170 Q HA -0.182 4.165 4.340 0.013 0.000 0.202 170 Q C 2.300 178.150 176.000 -0.251 0.000 0.982 170 Q CA 1.965 57.437 55.803 -0.552 0.000 0.838 170 Q CB -0.152 27.831 28.738 -1.259 0.000 0.899 170 Q HN 0.369 nan 8.270 nan 0.000 0.423 171 M N 0.119 119.605 119.600 -0.189 0.000 2.279 171 M HA -0.185 4.303 4.480 0.013 0.000 0.264 171 M C 2.018 178.281 176.300 -0.061 0.000 1.062 171 M CA 1.136 56.382 55.300 -0.089 0.000 1.099 171 M CB 0.002 32.547 32.600 -0.091 0.000 1.394 171 M HN -0.049 nan 8.290 nan 0.000 0.426 172 K N 0.620 120.990 120.400 -0.050 0.000 2.097 172 K HA -0.104 4.224 4.320 0.013 0.000 0.205 172 K C 1.590 178.203 176.600 0.020 0.000 1.050 172 K CA 1.316 57.589 56.287 -0.022 0.000 0.938 172 K CB 0.008 32.498 32.500 -0.016 0.000 0.718 172 K HN 0.338 nan 8.250 nan 0.000 0.442 173 E N -0.088 120.159 120.200 0.079 0.000 2.153 173 E HA -0.174 4.184 4.350 0.013 0.000 0.194 173 E C 1.893 178.533 176.600 0.067 0.000 0.988 173 E CA 1.229 57.723 56.400 0.158 0.000 0.811 173 E CB -0.103 29.821 29.700 0.374 0.000 0.746 173 E HN 0.324 nan 8.360 nan 0.000 0.466 174 I N 1.053 121.588 120.570 -0.058 0.000 2.163 174 I HA -0.251 3.927 4.170 0.013 0.000 0.240 174 I C 2.665 178.687 176.117 -0.158 0.000 1.081 174 I CA 1.257 62.310 61.300 -0.412 0.000 1.353 174 I CB -0.363 37.387 38.000 -0.417 0.000 1.054 174 I HN 0.120 nan 8.210 nan 0.000 0.407 175 S N 0.199 115.849 115.700 -0.082 0.000 2.382 175 S HA -0.183 4.295 4.470 0.013 0.000 0.228 175 S C 1.586 176.176 174.600 -0.016 0.000 1.027 175 S CA 1.248 59.420 58.200 -0.048 0.000 0.991 175 S CB -0.472 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 0.945 121.351 120.400 0.010 0.000 2.144 176 D HA 0.004 4.652 4.640 0.013 0.000 0.200 176 D C 1.492 177.816 176.300 0.040 0.000 0.978 176 D CA 0.766 54.781 54.000 0.026 0.000 0.833 176 D CB -0.483 40.347 40.800 0.051 0.000 0.961 176 D HN 0.508 nan 8.370 nan 0.000 0.470 177 F N 1.345 121.248 119.950 -0.078 0.000 2.171 177 F HA -0.185 4.350 4.527 0.013 0.000 0.300 177 F C 1.969 177.713 175.800 -0.093 0.000 1.090 177 F CA 0.973 58.936 58.000 -0.061 0.000 1.293 177 F CB -0.021 38.971 39.000 -0.014 0.000 1.013 177 F HN -0.216 nan 8.300 nan 0.000 0.486 178 V N 1.198 121.037 119.914 -0.126 0.000 2.488 178 V HA -0.233 3.894 4.120 0.013 0.000 0.246 178 V C 2.225 178.205 176.094 -0.190 0.000 1.046 178 V CA 1.966 64.134 62.300 -0.220 0.000 1.053 178 V CB -0.739 31.029 31.823 -0.091 0.000 0.679 178 V HN 0.370 nan 8.190 nan 0.000 0.458 179 K N 2.667 123.005 120.400 -0.103 0.000 2.155 179 K HA -0.162 4.166 4.320 0.013 0.000 0.203 179 K C 1.837 178.373 176.600 -0.105 0.000 1.052 179 K CA 1.607 57.858 56.287 -0.060 0.000 0.948 179 K CB -0.605 31.874 32.500 -0.035 0.000 0.728 179 K HN 0.536 nan 8.250 nan 0.000 0.448 180 K N 0.274 120.582 120.400 -0.154 0.000 2.504 180 K HA 0.037 4.365 4.320 0.013 0.000 0.195 180 K C 1.565 178.033 176.600 -0.221 0.000 1.036 180 K CA 0.850 57.045 56.287 -0.154 0.000 0.984 180 K CB 0.136 32.561 32.500 -0.125 0.000 0.788 180 K HN -0.050 nan 8.250 nan 0.000 0.488 181 K N 1.309 121.518 120.400 -0.319 0.000 2.393 181 K HA 0.069 4.397 4.320 0.013 0.000 0.193 181 K C -0.283 176.198 176.600 -0.199 0.000 1.026 181 K CA 0.089 56.157 56.287 -0.365 0.000 1.064 181 K CB 0.017 32.151 32.500 -0.610 0.000 0.833 181 K HN 0.220 nan 8.250 nan 0.000 0.521 182 N N 0.890 119.514 118.700 -0.127 0.000 2.716 182 N HA -0.232 4.516 4.740 0.013 0.000 0.250 182 N C -0.980 174.510 175.510 -0.034 0.000 1.033 182 N CA 0.920 53.933 53.050 -0.062 0.000 0.727 182 N CB -1.603 36.852 38.487 -0.055 0.000 0.950 182 N HN 0.318 nan 8.380 nan 0.000 0.541 183 I N 0.743 121.297 120.570 -0.025 0.000 2.533 183 I HA 0.086 4.263 4.170 0.013 0.000 0.284 183 I C -1.538 174.641 176.117 0.103 0.000 1.109 183 I CA -1.453 59.822 61.300 -0.042 0.000 1.412 183 I CB 0.323 38.133 38.000 -0.317 0.000 1.396 183 I HN -0.164 nan 8.210 nan 0.000 0.543 184 P HA -0.068 nan 4.420 nan 0.000 0.264 184 P C 0.031 177.379 177.300 0.081 0.000 1.179 184 P CA 0.094 63.226 63.100 0.054 0.000 0.763 184 P CB 0.526 32.268 31.700 0.070 0.000 0.806 185 K N 1.832 122.214 120.400 -0.030 0.000 2.439 185 K HA -0.075 4.252 4.320 0.013 0.000 0.197 185 K C 0.972 177.568 176.600 -0.007 0.000 1.041 185 K CA 0.998 57.224 56.287 -0.102 0.000 0.970 185 K CB -0.349 32.051 32.500 -0.166 0.000 0.773 185 K HN 0.537 nan 8.250 nan 0.000 0.479 186 D N -0.347 120.068 120.400 0.025 0.000 2.325 186 D HA -0.027 4.621 4.640 0.013 0.000 0.225 186 D C -0.516 175.825 176.300 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 40.930 40.800 0.025 0.000 0.925 186 D HN 0.114 nan 8.370 nan 0.000 0.513 187 E N 0.132 120.398 120.200 0.110 0.000 2.222 187 E HA 0.318 4.675 4.350 0.013 0.000 0.267 187 E C -0.754 175.929 176.600 0.139 0.000 0.884 187 E CA -0.677 55.814 56.400 0.151 0.000 0.764 187 E CB 1.883 31.727 29.700 0.240 0.000 1.169 187 E HN -0.115 nan 8.360 nan 0.000 0.413 188 T N 1.287 115.908 114.554 0.112 0.000 2.897 188 T HA 0.268 4.626 4.350 0.013 0.000 0.294 188 T C -0.203 174.503 174.700 0.009 0.000 1.004 188 T CA -0.494 61.600 62.100 -0.011 0.000 1.106 188 T CB 0.742 69.537 68.868 -0.121 0.000 0.949 188 T HN 0.113 nan 8.240 nan 0.000 0.520 189 V N 3.873 123.707 119.914 -0.133 0.000 2.340 189 V HA 0.284 4.411 4.120 0.013 0.000 0.277 189 V C -0.883 175.168 176.094 -0.071 0.000 1.017 189 V CA -1.060 61.209 62.300 -0.051 0.000 0.820 189 V CB -0.247 31.457 31.823 -0.198 0.000 1.028 189 V HN 0.779 nan 8.190 nan 0.000 0.436 190 Y N 4.288 124.634 120.300 0.077 0.000 2.326 190 Y HA 0.570 5.128 4.550 0.012 0.000 0.333 190 Y C 0.492 176.446 175.900 0.091 0.000 1.240 190 Y CA -0.388 57.759 58.100 0.079 0.000 1.365 190 Y CB 0.918 39.410 38.460 0.055 0.000 1.289 190 Y HN 0.432 nan 8.280 nan 0.000 0.548 191 I N 2.308 123.037 120.570 0.265 0.000 2.531 191 I HA 0.460 4.638 4.170 0.013 0.000 0.283 191 I C 0.054 176.294 176.117 0.205 0.000 1.083 191 I CA -0.271 61.155 61.300 0.210 0.000 1.071 191 I CB 1.411 39.522 38.000 0.184 0.000 1.210 191 I HN 0.751 nan 8.210 nan 0.000 0.450 192 G N 3.012 111.905 108.800 0.155 0.000 3.015 192 G HA2 0.926 4.893 3.960 0.013 0.000 0.281 192 G HA3 0.926 4.893 3.960 0.013 0.000 0.281 192 G C -0.421 174.557 174.900 0.130 0.000 1.386 192 G CA -0.518 44.648 45.100 0.109 0.000 0.959 192 G HN 0.957 nan 8.290 nan 0.000 0.522 193 G N -0.891 107.973 108.800 0.107 0.000 2.373 193 G HA2 0.252 4.219 3.960 0.013 0.000 0.634 193 G HA3 0.252 4.219 3.960 0.013 0.000 0.634 193 G C -1.456 173.535 174.900 0.152 0.000 1.267 193 G CA -0.020 45.146 45.100 0.111 0.000 1.008 193 G HN 0.864 nan 8.290 nan 0.000 0.497 194 D N 0.853 121.336 120.400 0.138 0.000 2.422 194 D HA 0.416 5.064 4.640 0.013 0.000 0.227 194 D C 1.741 178.245 176.300 0.341 0.000 1.190 194 D CA -0.365 53.756 54.000 0.202 0.000 0.905 194 D CB 0.202 41.033 40.800 0.051 0.000 1.034 194 D HN 0.408 nan 8.370 nan 0.000 0.507 195 L N 2.671 124.114 121.223 0.366 0.000 2.591 195 L HA 0.078 4.426 4.340 0.013 0.000 0.228 195 L C 0.662 177.700 176.870 0.279 0.000 1.133 195 L CA -0.214 54.824 54.840 0.331 0.000 0.880 195 L CB -0.420 41.858 42.059 0.365 0.000 1.033 195 L HN 0.391 nan 8.230 nan 0.000 0.450 196 N N 0.625 119.500 118.700 0.293 0.000 2.721 196 N HA -0.155 4.593 4.740 0.013 0.000 0.249 196 N C -0.741 174.889 175.510 0.201 0.000 1.072 196 N CA 0.502 53.680 53.050 0.213 0.000 0.710 196 N CB -1.132 37.441 38.487 0.142 0.000 0.993 196 N HN 0.099 nan 8.380 nan 0.000 0.547 197 V N 0.933 121.033 119.914 0.309 0.000 2.409 197 V HA 0.220 4.348 4.120 0.013 0.000 0.290 197 V C 0.395 176.741 176.094 0.420 0.000 1.017 197 V CA -1.046 61.435 62.300 0.303 0.000 0.841 197 V CB 1.968 33.950 31.823 0.265 0.000 1.003 197 V HN 0.166 nan 8.190 nan 0.000 0.426 198 N N 4.319 123.184 118.700 0.275 0.000 2.447 198 N HA 0.021 4.769 4.740 0.013 0.000 0.263 198 N C 0.107 175.735 175.510 0.197 0.000 1.226 198 N CA 0.272 53.459 53.050 0.230 0.000 0.906 198 N CB 0.676 39.235 38.487 0.120 0.000 1.060 198 N HN 0.683 nan 8.380 nan 0.000 0.468 199 K N 2.374 122.845 120.400 0.119 0.000 2.527 199 K HA 0.051 4.378 4.320 0.013 0.000 0.278 199 K C 0.394 176.695 176.600 -0.498 0.000 0.981 199 K CA 0.813 56.873 56.287 -0.380 0.000 1.009 199 K CB -0.042 32.113 32.500 -0.576 0.000 0.895 199 K HN 0.774 nan 8.250 nan 0.000 0.493 200 G N 2.614 110.879 108.800 -0.891 0.000 2.350 200 G HA2 -0.241 3.727 3.960 0.013 0.000 0.298 200 G HA3 -0.241 3.727 3.960 0.013 0.000 0.298 200 G C -0.098 174.730 174.900 -0.120 0.000 1.037 200 G CA 0.739 45.601 45.100 -0.397 0.000 1.074 200 G HN 0.845 nan 8.290 nan 0.000 0.511 201 T N -3.547 111.021 114.554 0.023 0.000 2.901 201 T HA 0.751 5.108 4.350 0.013 0.000 0.293 201 T C -1.440 173.336 174.700 0.126 0.000 1.084 201 T CA -1.322 60.822 62.100 0.073 0.000 1.008 201 T CB 2.894 71.810 68.868 0.079 0.000 1.170 201 T HN -0.142 nan 8.240 nan 0.000 0.509 202 P HA -0.109 nan 4.420 nan 0.000 0.217 202 P C 1.281 178.619 177.300 0.064 0.000 1.148 202 P CA 1.123 64.259 63.100 0.061 0.000 0.828 202 P CB 0.176 31.896 31.700 0.033 0.000 0.783 203 E N -1.467 118.778 120.200 0.076 0.000 2.152 203 E HA -0.182 4.176 4.350 0.013 0.000 0.192 203 E C 1.769 178.413 176.600 0.074 0.000 0.983 203 E CA 0.521 56.955 56.400 0.058 0.000 0.818 203 E CB -0.575 29.161 29.700 0.060 0.000 0.758 203 E HN 0.143 nan 8.360 nan 0.000 0.467 204 F N 1.441 121.384 119.950 -0.011 0.000 2.171 204 F HA -0.133 4.403 4.527 0.014 0.000 0.300 204 F C 1.893 177.656 175.800 -0.061 0.000 1.090 204 F CA 1.337 59.321 58.000 -0.027 0.000 1.293 204 F CB 0.103 39.106 39.000 0.005 0.000 1.013 204 F HN -0.101 nan 8.300 nan 0.000 0.486 205 K N 0.769 121.214 120.400 0.076 0.000 2.057 205 K HA -0.148 4.179 4.320 0.013 0.000 0.207 205 K C 1.669 178.184 176.600 -0.140 0.000 1.049 205 K CA 1.761 58.026 56.287 -0.036 0.000 0.931 205 K CB -0.635 31.886 32.500 0.035 0.000 0.714 205 K HN 0.254 nan 8.250 nan 0.000 0.440 206 D N -0.173 120.166 120.400 -0.102 0.000 2.144 206 D HA -0.148 4.499 4.640 0.013 0.000 0.200 206 D C 1.728 177.924 176.300 -0.173 0.000 0.978 206 D CA 0.853 54.786 54.000 -0.112 0.000 0.833 206 D CB -0.129 40.629 40.800 -0.070 0.000 0.961 206 D HN 0.184 nan 8.370 nan 0.000 0.470 207 M N 0.229 119.692 119.600 -0.228 0.000 2.117 207 M HA -0.143 4.344 4.480 0.013 0.000 0.262 207 M C 1.857 177.926 176.300 -0.385 0.000 1.065 207 M CA 1.208 56.340 55.300 -0.280 0.000 1.114 207 M CB -0.031 32.382 32.600 -0.312 0.000 1.361 207 M HN -0.010 nan 8.290 nan 0.000 0.408 208 L N 0.056 120.963 121.223 -0.527 0.000 2.083 208 L HA -0.228 4.119 4.340 0.013 0.000 0.209 208 L C 2.228 178.892 176.870 -0.345 0.000 1.083 208 L CA 1.200 55.710 54.840 -0.550 0.000 0.752 208 L CB -0.610 41.116 42.059 -0.554 0.000 0.899 208 L HN 0.233 nan 8.230 nan 0.000 0.433 209 K N -0.058 120.192 120.400 -0.250 0.000 2.186 209 K HA -0.020 4.308 4.320 0.013 0.000 0.202 209 K C 1.733 178.245 176.600 -0.147 0.000 1.052 209 K CA 0.935 57.119 56.287 -0.172 0.000 0.965 209 K CB -0.262 32.161 32.500 -0.129 0.000 0.746 209 K HN 0.327 nan 8.250 nan 0.000 0.457 210 N N 0.053 118.662 118.700 -0.152 0.000 2.135 210 N HA -0.049 4.698 4.740 0.013 0.000 0.186 210 N C 1.261 176.698 175.510 -0.122 0.000 1.027 210 N CA 0.667 53.645 53.050 -0.120 0.000 0.849 210 N CB -0.008 38.412 38.487 -0.112 0.000 1.002 210 N HN -0.001 nan 8.380 nan 0.000 0.425 211 L N 0.890 122.018 121.223 -0.159 0.000 2.551 211 L HA -0.004 4.344 4.340 0.013 0.000 0.228 211 L C 0.359 177.143 176.870 -0.143 0.000 1.153 211 L CA 0.191 54.944 54.840 -0.144 0.000 0.851 211 L CB -0.489 41.470 42.059 -0.166 0.000 0.959 211 L HN 0.354 nan 8.230 nan 0.000 0.451 212 N N 0.538 119.144 118.700 -0.156 0.000 2.708 212 N HA -0.178 4.570 4.740 0.013 0.000 0.255 212 N C -1.053 174.362 175.510 -0.158 0.000 1.046 212 N CA -0.023 52.947 53.050 -0.134 0.000 0.715 212 N CB -0.441 37.998 38.487 -0.080 0.000 0.895 212 N HN 0.042 nan 8.380 nan 0.000 0.545 213 V N 1.612 121.373 119.914 -0.254 0.000 2.841 213 V HA 0.402 4.530 4.120 0.013 0.000 0.310 213 V C 0.052 175.926 176.094 -0.367 0.000 1.090 213 V CA -0.993 61.110 62.300 -0.329 0.000 0.930 213 V CB 2.054 33.552 31.823 -0.542 0.000 1.014 213 V HN 0.283 nan 8.190 nan 0.000 0.425 214 N N 1.920 120.468 118.700 -0.254 0.000 2.483 214 N HA 0.232 4.979 4.740 0.013 0.000 0.269 214 N C -0.487 174.905 175.510 -0.197 0.000 1.209 214 N CA -0.340 52.600 53.050 -0.183 0.000 0.969 214 N CB 1.149 39.586 38.487 -0.084 0.000 1.173 214 N HN 0.767 nan 8.380 nan 0.000 0.475 215 D N -0.569 119.785 120.400 -0.077 0.000 2.398 215 D HA 0.339 4.986 4.640 0.013 0.000 0.247 215 D C -0.778 175.589 176.300 0.110 0.000 1.227 215 D CA -0.086 53.967 54.000 0.089 0.000 0.980 215 D CB 0.885 41.804 40.800 0.199 0.000 1.106 215 D HN -0.006 nan 8.370 nan 0.000 0.493 216 V N 1.167 121.126 119.914 0.074 0.000 2.876 216 V HA 0.302 4.429 4.120 0.013 0.000 0.312 216 V C -0.229 175.580 176.094 -0.475 0.000 1.085 216 V CA -0.936 61.257 62.300 -0.178 0.000 0.945 216 V CB 1.863 33.562 31.823 -0.206 0.000 1.017 216 V HN 0.439 nan 8.190 nan 0.000 0.428 217 L N 3.551 124.586 121.223 -0.313 0.000 2.410 217 L HA 0.348 4.696 4.340 0.013 0.000 0.273 217 L C -0.933 175.717 176.870 -0.366 0.000 1.152 217 L CA 0.039 54.734 54.840 -0.242 0.000 0.855 217 L CB 0.061 42.061 42.059 -0.097 0.000 1.129 217 L HN 0.567 nan 8.230 nan 0.000 0.463 218 Y N 1.678 121.990 120.300 0.020 0.000 2.387 218 Y HA 0.669 5.228 4.550 0.015 0.000 0.330 218 Y C 0.397 176.308 175.900 0.019 0.000 1.133 218 Y CA -0.631 57.479 58.100 0.016 0.000 1.152 218 Y CB 1.760 40.219 38.460 -0.003 0.000 1.215 218 Y HN 0.624 nan 8.280 nan 0.000 0.466 219 A N 0.894 123.826 122.820 0.187 0.000 2.515 219 A HA 0.838 5.166 4.320 0.013 0.000 0.296 219 A C 0.400 178.066 177.584 0.136 0.000 1.094 219 A CA -0.132 51.989 52.037 0.140 0.000 0.718 219 A CB 1.027 20.110 19.000 0.138 0.000 1.307 219 A HN 1.337 nan 8.150 nan 0.000 0.408 220 G N 0.488 109.350 108.800 0.104 0.000 2.728 220 G HA2 -0.181 3.787 3.960 0.013 0.000 0.269 220 G HA3 -0.181 3.787 3.960 0.013 0.000 0.269 220 G C 0.196 175.153 174.900 0.095 0.000 1.334 220 G CA 0.348 45.501 45.100 0.089 0.000 0.974 220 G HN 1.473 nan 8.290 nan 0.000 0.550 221 H N 2.769 121.822 119.070 -0.028 0.000 2.458 221 H HA 0.411 4.972 4.556 0.008 0.000 0.330 221 H C 1.371 176.704 175.328 0.009 0.000 1.111 221 H CA 0.257 56.272 56.048 -0.056 0.000 1.245 221 H CB 0.693 30.356 29.762 -0.166 0.000 1.456 221 H HN 0.655 nan 8.280 nan 0.000 0.488 222 N N 2.439 120.982 118.700 -0.263 0.000 2.362 222 N HA -0.019 4.729 4.740 0.013 0.000 0.211 222 N C -0.472 175.045 175.510 0.012 0.000 1.170 222 N CA -0.304 52.683 53.050 -0.105 0.000 0.828 222 N CB 0.557 38.944 38.487 -0.166 0.000 1.034 222 N HN 0.054 nan 8.380 nan 0.000 0.475 223 S N -1.387 114.329 115.700 0.027 0.000 2.549 223 S HA 0.335 4.813 4.470 0.013 0.000 0.280 223 S C 0.095 174.756 174.600 0.101 0.000 1.109 223 S CA -0.560 57.705 58.200 0.107 0.000 0.905 223 S CB 2.151 65.416 63.200 0.107 0.000 1.081 223 S HN 0.114 nan 8.310 nan 0.000 0.477 224 T N 1.952 116.459 114.554 -0.078 0.000 3.026 224 T HA 0.192 4.550 4.350 0.013 0.000 0.245 224 T C -0.808 173.792 174.700 -0.167 0.000 1.004 224 T CA 0.052 62.058 62.100 -0.156 0.000 1.069 224 T CB 0.008 68.640 68.868 -0.393 0.000 1.005 224 T HN 0.627 nan 8.240 nan 0.000 0.472 225 W N 3.218 124.291 121.300 -0.378 0.000 2.338 225 W HA 0.552 5.224 4.660 0.020 0.000 0.315 225 W C -1.721 174.693 176.519 -0.174 0.000 1.005 225 W CA -1.097 55.977 57.345 -0.451 0.000 1.380 225 W CB 0.719 29.864 29.460 -0.525 0.000 1.235 225 W HN -0.125 nan 8.180 nan 0.000 0.409 226 D N 7.653 127.734 120.400 -0.531 0.000 2.420 226 D HA 0.344 4.992 4.640 0.013 0.000 0.255 226 D C -2.057 173.952 176.300 -0.487 0.000 1.185 226 D CA -2.423 51.376 54.000 -0.335 0.000 0.904 226 D CB 2.118 42.988 40.800 0.117 0.000 1.102 226 D HN 0.107 nan 8.370 nan 0.000 0.534 227 P HA 0.061 nan 4.420 nan 0.000 0.247 227 P C 0.643 177.824 177.300 -0.198 0.000 1.225 227 P CA 0.625 63.445 63.100 -0.467 0.000 0.768 227 P CB 0.340 31.752 31.700 -0.480 0.000 1.020 228 Q N -1.294 118.428 119.800 -0.130 0.000 2.396 228 Q HA 0.062 4.410 4.340 0.013 0.000 0.220 228 Q C 1.548 177.539 176.000 -0.015 0.000 0.900 228 Q CA 1.176 56.952 55.803 -0.046 0.000 0.925 228 Q CB 0.249 28.979 28.738 -0.014 0.000 1.065 228 Q HN 0.299 nan 8.270 nan 0.000 0.535 229 S N -1.230 114.469 115.700 -0.002 0.000 2.589 229 S HA 0.097 4.574 4.470 0.013 0.000 0.235 229 S C 0.265 174.892 174.600 0.045 0.000 1.051 229 S CA -0.448 57.776 58.200 0.041 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 1.550 120.218 118.700 -0.052 0.000 2.419 230 N HA 0.398 5.145 4.740 0.013 0.000 0.264 230 N C 0.766 176.227 175.510 -0.082 0.000 1.031 230 N CA -0.000 52.966 53.050 -0.139 0.000 0.951 230 N CB 1.180 39.421 38.487 -0.410 0.000 1.101 230 N HN 0.091 nan 8.380 nan 0.000 0.488 231 S N 2.887 118.585 115.700 -0.003 0.000 2.383 231 S HA -0.137 4.341 4.470 0.013 0.000 0.229 231 S C 1.626 176.326 174.600 0.166 0.000 1.030 231 S CA 0.994 59.261 58.200 0.112 0.000 1.002 231 S CB -0.238 63.047 63.200 0.142 0.000 0.829 231 S HN 0.607 nan 8.310 nan 0.000 0.467 232 I N 1.457 122.030 120.570 0.005 0.000 2.400 232 I HA -0.028 4.150 4.170 0.013 0.000 0.248 232 I C 2.708 178.793 176.117 -0.053 0.000 1.109 232 I CA 0.880 62.128 61.300 -0.088 0.000 1.425 232 I CB -0.495 37.366 38.000 -0.231 0.000 1.094 232 I HN 0.253 nan 8.210 nan 0.000 0.425 233 A N 1.055 123.773 122.820 -0.170 0.000 1.930 233 A HA -0.226 4.101 4.320 0.013 0.000 0.217 233 A C 2.398 179.900 177.584 -0.138 0.000 1.175 233 A CA 1.696 53.585 52.037 -0.246 0.000 0.627 233 A CB -0.489 18.023 19.000 -0.813 0.000 0.815 233 A HN 0.344 nan 8.150 nan 0.000 0.443 234 K N -1.692 118.650 120.400 -0.097 0.000 2.057 234 K HA -0.216 4.112 4.320 0.013 0.000 0.207 234 K C 1.897 178.562 176.600 0.108 0.000 1.049 234 K CA 1.791 58.073 56.287 -0.008 0.000 0.931 234 K CB -0.376 32.133 32.500 0.015 0.000 0.714 234 K HN 0.549 nan 8.250 nan 0.000 0.440 235 Y N 1.822 122.174 120.300 0.087 0.000 2.163 235 Y HA -0.241 4.331 4.550 0.037 0.000 0.288 235 Y C 1.953 177.921 175.900 0.113 0.000 1.136 235 Y CA 1.893 60.089 58.100 0.159 0.000 1.147 235 Y CB -0.178 38.456 38.460 0.291 0.000 0.987 235 Y HN 0.206 nan 8.280 nan 0.000 0.509 236 N N -0.402 118.499 118.700 0.335 0.000 2.013 236 N HA -0.215 4.532 4.740 0.013 0.000 0.195 236 N C -0.616 174.764 175.510 -0.216 0.000 1.051 236 N CA 1.747 54.884 53.050 0.145 0.000 0.851 236 N CB -0.597 38.074 38.487 0.306 0.000 1.044 236 N HN 0.351 nan 8.380 nan 0.000 0.422 237 Y N -0.950 119.487 120.300 0.229 0.000 2.535 237 Y HA 0.328 4.876 4.550 -0.004 0.000 0.341 237 Y C -1.864 174.093 175.900 0.095 0.000 1.041 237 Y CA -1.693 56.524 58.100 0.195 0.000 1.307 237 Y CB 2.247 40.916 38.460 0.347 0.000 1.095 237 Y HN 0.044 nan 8.280 nan 0.000 0.534 238 P HA -0.084 nan 4.420 nan 0.000 0.226 238 P C 0.825 178.171 177.300 0.077 0.000 1.153 238 P CA 1.100 64.236 63.100 0.060 0.000 0.777 238 P CB 0.442 32.152 31.700 0.017 0.000 0.794 239 N N -0.112 118.670 118.700 0.137 0.000 2.137 239 N HA -0.132 4.616 4.740 0.013 0.000 0.190 239 N C 1.505 177.075 175.510 0.101 0.000 1.017 239 N CA 1.879 55.003 53.050 0.123 0.000 0.859 239 N CB -0.708 37.880 38.487 0.169 0.000 1.002 239 N HN 0.244 nan 8.380 nan 0.000 0.428 240 G N 0.663 109.533 108.800 0.118 0.000 2.464 240 G HA2 -0.229 3.739 3.960 0.013 0.000 0.216 240 G HA3 -0.229 3.739 3.960 0.013 0.000 0.216 240 G C -0.804 174.173 174.900 0.127 0.000 1.186 240 G CA -0.000 45.134 45.100 0.056 0.000 1.010 240 G HN 0.262 nan 8.290 nan 0.000 0.585 241 K N -0.145 120.308 120.400 0.088 0.000 4.823 241 K HA -0.101 4.227 4.320 0.013 0.000 0.357 241 K C -2.468 174.246 176.600 0.189 0.000 1.055 241 K CA 1.022 57.380 56.287 0.118 0.000 1.110 241 K CB -1.354 31.219 32.500 0.123 0.000 1.617 241 K HN 0.504 nan 8.250 nan 0.000 0.424 242 P HA 0.082 nan 4.420 nan 0.000 0.267 242 P C -0.319 177.089 177.300 0.181 0.000 1.200 242 P CA 0.407 63.575 63.100 0.113 0.000 0.772 242 P CB 0.581 32.297 31.700 0.026 0.000 0.855 243 E N 0.473 120.829 120.200 0.260 0.000 2.392 243 E HA 0.371 4.729 4.350 0.013 0.000 0.269 243 E C -1.104 175.581 176.600 0.142 0.000 0.924 243 E CA -0.694 55.819 56.400 0.188 0.000 0.784 243 E CB 1.757 31.562 29.700 0.175 0.000 1.292 243 E HN 0.495 nan 8.360 nan 0.000 0.447 244 H N 1.190 120.268 119.070 0.014 0.000 2.762 244 H HA 0.325 4.888 4.556 0.012 0.000 0.310 244 H C -0.172 175.121 175.328 -0.059 0.000 1.004 244 H CA -0.151 55.854 56.048 -0.072 0.000 1.267 244 H CB 0.261 29.928 29.762 -0.158 0.000 1.437 244 H HN 0.365 nan 8.280 nan 0.000 0.498 245 L N 2.418 123.571 121.223 -0.118 0.000 2.840 245 L HA 0.314 4.662 4.340 0.013 0.000 0.249 245 L C -0.260 176.596 176.870 -0.024 0.000 1.119 245 L CA -0.092 54.801 54.840 0.089 0.000 0.930 245 L CB 0.552 42.726 42.059 0.192 0.000 1.295 245 L HN 0.489 nan 8.230 nan 0.000 0.534 246 D N 0.104 120.328 120.400 -0.293 0.000 2.225 246 D HA 0.477 5.125 4.640 0.013 0.000 0.248 246 D C -1.104 174.923 176.300 -0.455 0.000 1.096 246 D CA 0.357 54.235 54.000 -0.203 0.000 0.863 246 D CB 0.893 41.634 40.800 -0.098 0.000 1.156 246 D HN -0.113 nan 8.370 nan 0.000 0.450 247 Y N 0.523 120.829 120.300 0.011 0.000 2.562 247 Y HA 0.495 5.054 4.550 0.014 0.000 0.345 247 Y C -0.270 175.454 175.900 -0.292 0.000 1.045 247 Y CA -1.431 56.554 58.100 -0.192 0.000 1.028 247 Y CB 1.521 39.699 38.460 -0.470 0.000 1.297 247 Y HN 0.262 nan 8.280 nan 0.000 0.463 248 I N 0.320 120.758 120.570 -0.219 0.000 2.498 248 I HA 0.763 4.940 4.170 0.013 0.000 0.290 248 I C -1.881 174.083 176.117 -0.255 0.000 1.032 248 I CA -0.410 60.795 61.300 -0.157 0.000 1.073 248 I CB 1.388 39.386 38.000 -0.003 0.000 1.251 248 I HN 0.516 nan 8.210 nan 0.000 0.426 249 F N 2.588 122.641 119.950 0.173 0.000 2.835 249 F HA 0.777 5.311 4.527 0.013 0.000 0.373 249 F C 0.141 175.962 175.800 0.035 0.000 1.209 249 F CA -0.642 57.410 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 -2.292 112.374 114.554 0.188 0.000 2.916 250 T HA 0.313 4.670 4.350 0.013 0.000 0.305 250 T C -1.425 173.258 174.700 -0.028 0.000 1.119 250 T CA -0.944 61.127 62.100 -0.047 0.000 1.008 250 T CB 1.681 70.413 68.868 -0.226 0.000 1.129 250 T HN 0.474 nan 8.240 nan 0.000 0.480 251 D N 1.123 121.496 120.400 -0.044 0.000 2.458 251 D HA 0.126 4.773 4.640 0.013 0.000 0.243 251 D C 1.514 177.813 176.300 -0.001 0.000 1.146 251 D CA -0.093 53.899 54.000 -0.014 0.000 0.877 251 D CB 0.982 41.793 40.800 0.018 0.000 1.176 251 D HN 0.703 nan 8.370 nan 0.000 0.461 252 K N 1.991 122.371 120.400 -0.032 0.000 2.211 252 K HA -0.098 4.230 4.320 0.013 0.000 0.203 252 K C 0.429 177.008 176.600 -0.035 0.000 1.050 252 K CA 0.916 57.174 56.287 -0.047 0.000 0.945 252 K CB 0.270 32.723 32.500 -0.077 0.000 0.732 252 K HN 0.314 nan 8.250 nan 0.000 0.451 253 D N 0.238 120.629 120.400 -0.014 0.000 2.328 253 D HA 0.080 4.728 4.640 0.013 0.000 0.221 253 D C -0.335 175.834 176.300 -0.219 0.000 1.072 253 D CA 0.325 54.270 54.000 -0.093 0.000 0.850 253 D CB 0.183 40.919 40.800 -0.106 0.000 0.922 253 D HN 0.320 nan 8.370 nan 0.000 0.516 254 H N -0.478 118.546 119.070 -0.076 0.000 2.864 254 H HA 0.209 4.773 4.556 0.013 0.000 0.354 254 H C 0.166 175.451 175.328 -0.072 0.000 1.208 254 H CA -0.804 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 1.742 122.189 120.400 0.079 0.000 2.473 255 K HA -0.095 4.232 4.320 0.013 0.000 0.277 255 K C -0.676 175.912 176.600 -0.021 0.000 1.052 255 K CA 0.418 56.716 56.287 0.018 0.000 1.114 255 K CB 0.212 32.732 32.500 0.033 0.000 0.869 255 K HN 0.565 nan 8.250 nan 0.000 0.481 256 Q N 5.032 124.815 119.800 -0.028 0.000 2.271 256 Q HA 0.369 4.717 4.340 0.013 0.000 0.258 256 Q C -2.301 173.682 176.000 -0.030 0.000 0.936 256 Q CA -1.783 53.992 55.803 -0.046 0.000 0.909 256 Q CB 1.323 30.041 28.738 -0.035 0.000 1.253 256 Q HN 0.372 nan 8.270 nan 0.000 0.440 257 P HA 0.075 nan 4.420 nan 0.000 0.272 257 P C -0.135 177.176 177.300 0.019 0.000 1.223 257 P CA -0.231 62.878 63.100 0.015 0.000 0.784 257 P CB 0.849 32.578 31.700 0.048 0.000 0.923 258 K N 0.790 121.210 120.400 0.033 0.000 1.971 258 K HA -0.201 4.127 4.320 0.013 0.000 0.221 258 K C 0.739 177.353 176.600 0.022 0.000 1.050 258 K CA 1.617 57.921 56.287 0.027 0.000 0.967 258 K CB -0.171 32.351 32.500 0.037 0.000 0.733 258 K HN 0.377 nan 8.250 nan 0.000 0.445 259 Q N 0.831 120.649 119.800 0.030 0.000 3.122 259 Q HA 0.220 4.568 4.340 0.013 0.000 0.282 259 Q C -1.761 174.234 176.000 -0.008 0.000 0.947 259 Q CA -0.197 55.614 55.803 0.014 0.000 0.812 259 Q CB 0.712 29.466 28.738 0.027 0.000 1.333 259 Q HN 0.112 nan 8.270 nan 0.000 0.430 260 L N 2.668 123.881 121.223 -0.017 0.000 2.410 260 L HA 0.479 4.827 4.340 0.013 0.000 0.273 260 L C -0.777 176.003 176.870 -0.150 0.000 1.144 260 L CA 0.091 54.903 54.840 -0.047 0.000 0.863 260 L CB 0.900 42.971 42.059 0.020 0.000 1.140 260 L HN 0.382 nan 8.230 nan 0.000 0.463 261 V N 3.563 123.292 119.914 -0.310 0.000 2.789 261 V HA 0.664 4.792 4.120 0.013 0.000 0.311 261 V C -0.765 175.077 176.094 -0.419 0.000 1.073 261 V CA -0.841 61.227 62.300 -0.386 0.000 0.921 261 V CB 2.159 33.745 31.823 -0.394 0.000 1.009 261 V HN 0.816 nan 8.190 nan 0.000 0.426 262 N N 3.537 122.086 118.700 -0.253 0.000 2.422 262 N HA 0.401 5.149 4.740 0.013 0.000 0.266 262 N C -0.730 174.793 175.510 0.022 0.000 1.007 262 N CA -0.122 52.880 53.050 -0.081 0.000 0.941 262 N CB 1.535 40.081 38.487 0.100 0.000 1.115 262 N HN 0.955 nan 8.380 nan 0.000 0.492 263 E N 1.974 122.196 120.200 0.037 0.000 2.158 263 E HA 0.320 4.678 4.350 0.013 0.000 0.271 263 E C -1.054 175.594 176.600 0.080 0.000 0.911 263 E CA -0.733 55.739 56.400 0.120 0.000 0.767 263 E CB 1.007 30.845 29.700 0.231 0.000 1.120 263 E HN 0.167 nan 8.360 nan 0.000 0.405 264 V N 5.118 125.075 119.914 0.072 0.000 2.432 264 V HA 0.131 4.258 4.120 0.013 0.000 0.271 264 V C 0.105 176.149 176.094 -0.083 0.000 1.046 264 V CA -0.527 61.767 62.300 -0.010 0.000 0.945 264 V CB 1.113 32.948 31.823 0.019 0.000 0.992 264 V HN 0.501 nan 8.190 nan 0.000 0.471 265 V N 4.859 124.679 119.914 -0.156 0.000 2.509 265 V HA 0.330 4.457 4.120 0.013 0.000 0.284 265 V C 1.065 176.941 176.094 -0.363 0.000 1.047 265 V CA 0.198 62.375 62.300 -0.204 0.000 0.952 265 V CB 1.705 33.409 31.823 -0.199 0.000 0.988 265 V HN 1.034 nan 8.190 nan 0.000 0.469 266 T N -0.284 114.046 114.554 -0.374 0.000 3.182 266 T HA 0.222 4.579 4.350 0.013 0.000 0.277 266 T C 0.346 174.967 174.700 -0.132 0.000 1.013 266 T CA -0.307 61.458 62.100 -0.558 0.000 0.900 266 T CB -0.056 68.404 68.868 -0.681 0.000 1.098 266 T HN 0.667 nan 8.240 nan 0.000 0.543 267 E N 1.786 121.994 120.200 0.013 0.000 2.442 267 E HA 0.126 4.484 4.350 0.013 0.000 0.262 267 E C -0.564 176.298 176.600 0.437 0.000 1.004 267 E CA 0.314 56.843 56.400 0.215 0.000 0.928 267 E CB 0.478 30.342 29.700 0.274 0.000 0.937 267 E HN 0.442 nan 8.360 nan 0.000 0.446 268 K N 3.989 124.580 120.400 0.320 0.000 2.443 268 K HA 0.494 4.822 4.320 0.013 0.000 0.251 268 K C -2.533 174.056 176.600 -0.019 0.000 0.972 268 K CA -1.893 54.450 56.287 0.093 0.000 0.833 268 K CB 1.954 34.486 32.500 0.053 0.000 1.317 268 K HN 0.391 nan 8.250 nan 0.000 0.441 269 P HA 0.274 nan 4.420 nan 0.000 0.283 269 P C -1.276 176.030 177.300 0.009 0.000 1.278 269 P CA -0.885 62.134 63.100 -0.134 0.000 0.834 269 P CB 0.624 32.145 31.700 -0.299 0.000 1.150 270 K N 1.252 121.692 120.400 0.066 0.000 2.451 270 K HA 0.158 4.486 4.320 0.013 0.000 0.280 270 K C -2.035 174.627 176.600 0.103 0.000 1.020 270 K CA -1.017 55.313 56.287 0.071 0.000 1.008 270 K CB -0.868 31.679 32.500 0.077 0.000 0.917 270 K HN 0.367 nan 8.250 nan 0.000 0.478 271 P HA -0.134 nan 4.420 nan 0.000 0.261 271 P C -1.030 176.325 177.300 0.090 0.000 1.173 271 P CA 0.288 63.383 63.100 -0.008 0.000 0.760 271 P CB 0.167 31.824 31.700 -0.073 0.000 0.783 272 W N 2.691 124.018 121.300 0.045 0.000 2.578 272 W HA 0.659 5.330 4.660 0.019 0.000 0.364 272 W C -1.048 175.524 176.519 0.088 0.000 1.144 272 W CA -1.046 56.339 57.345 0.066 0.000 1.242 272 W CB 0.621 30.130 29.460 0.081 0.000 1.382 272 W HN 0.159 nan 8.180 nan 0.000 0.625 273 D N 0.667 121.320 120.400 0.423 0.000 2.278 273 D HA 0.378 5.025 4.640 0.013 0.000 0.245 273 D C -1.583 174.993 176.300 0.460 0.000 1.052 273 D CA -0.705 53.456 54.000 0.268 0.000 0.834 273 D CB 2.115 43.010 40.800 0.159 0.000 1.194 273 D HN 0.472 nan 8.370 nan 0.000 0.481 274 V N 4.118 124.256 119.914 0.374 0.000 2.380 274 V HA 0.336 4.464 4.120 0.013 0.000 0.268 274 V C -1.101 175.143 176.094 0.250 0.000 1.008 274 V CA -0.450 62.059 62.300 0.348 0.000 0.823 274 V CB 0.345 32.435 31.823 0.445 0.000 1.053 274 V HN 0.708 nan 8.190 nan 0.000 0.446 275 D N 4.484 124.994 120.400 0.184 0.000 2.739 275 D HA -0.157 4.490 4.640 0.013 0.000 0.240 275 D C 1.200 177.617 176.300 0.196 0.000 1.114 275 D CA 1.740 55.839 54.000 0.164 0.000 0.695 275 D CB -1.294 39.594 40.800 0.148 0.000 1.078 275 D HN 1.509 nan 8.370 nan 0.000 0.434 276 G N -1.197 107.663 108.800 0.100 0.000 2.383 276 G HA2 -0.384 3.584 3.960 0.013 0.000 0.229 276 G HA3 -0.384 3.584 3.960 0.013 0.000 0.229 276 G C 0.257 175.074 174.900 -0.139 0.000 1.089 276 G CA 0.153 45.229 45.100 -0.041 0.000 0.640 276 G HN 0.425 nan 8.290 nan 0.000 0.510 277 Y N 1.207 121.466 120.300 -0.069 0.000 2.442 277 Y HA 0.465 5.018 4.550 0.006 0.000 0.330 277 Y C 0.864 176.533 175.900 -0.386 0.000 1.129 277 Y CA -0.351 57.630 58.100 -0.198 0.000 1.365 277 Y CB 1.326 39.727 38.460 -0.100 0.000 1.233 277 Y HN 0.136 nan 8.280 nan 0.000 0.529 278 V N 4.979 124.577 119.914 -0.526 0.000 2.483 278 V HA 0.431 4.558 4.120 0.013 0.000 0.295 278 V C -0.701 174.760 176.094 -1.056 0.000 1.035 278 V CA -1.061 60.873 62.300 -0.611 0.000 0.896 278 V CB 0.973 32.574 31.823 -0.370 0.000 0.986 278 V HN 0.635 nan 8.190 nan 0.000 0.447 279 Y N 1.960 121.818 120.300 -0.735 0.000 2.715 279 Y HA 0.554 5.105 4.550 0.001 0.000 0.331 279 Y C 0.333 175.685 175.900 -0.912 0.000 1.197 279 Y CA -1.211 56.406 58.100 -0.806 0.000 1.079 279 Y CB 1.913 39.813 38.460 -0.932 0.000 1.298 279 Y HN 0.628 nan 8.280 nan 0.000 0.477 280 N N 0.094 118.553 118.700 -0.401 0.000 2.635 280 N HA 0.142 4.890 4.740 0.013 0.000 0.252 280 N C -2.006 173.521 175.510 0.029 0.000 1.589 280 N CA -0.263 52.697 53.050 -0.150 0.000 0.828 280 N CB 0.681 39.113 38.487 -0.092 0.000 1.403 280 N HN 0.633 nan 8.380 nan 0.000 0.518 281 D N 0.139 120.680 120.400 0.236 0.000 2.947 281 D HA 0.242 4.889 4.640 0.013 0.000 0.224 281 D C 0.546 177.026 176.300 0.299 0.000 1.230 281 D CA -0.472 53.639 54.000 0.186 0.000 0.871 281 D CB 1.498 42.363 40.800 0.109 0.000 1.671 281 D HN -0.095 nan 8.370 nan 0.000 0.507 282 F N 0.802 120.939 119.950 0.312 0.000 2.307 282 F HA -0.114 4.422 4.527 0.014 0.000 0.301 282 F C 1.603 177.450 175.800 0.079 0.000 1.076 282 F CA 0.866 58.987 58.000 0.200 0.000 1.383 282 F CB 0.176 39.368 39.000 0.320 0.000 1.055 282 F HN 0.156 nan 8.300 nan 0.000 0.526 283 S N -1.270 114.592 115.700 0.270 0.000 2.655 283 S HA 0.145 4.623 4.470 0.013 0.000 0.266 283 S C -0.175 174.406 174.600 -0.032 0.000 1.149 283 S CA -0.293 57.974 58.200 0.112 0.000 0.818 283 S CB 0.547 63.785 63.200 0.063 0.000 1.130 283 S HN 0.158 nan 8.310 nan 0.000 0.476 284 D N 0.257 120.509 120.400 -0.247 0.000 2.363 284 D HA 0.044 4.692 4.640 0.013 0.000 0.220 284 D C 0.345 176.569 176.300 -0.127 0.000 0.994 284 D CA 0.774 54.597 54.000 -0.295 0.000 0.890 284 D CB -0.376 40.130 40.800 -0.491 0.000 0.906 284 D HN 0.560 nan 8.370 nan 0.000 0.530 285 H N -0.868 118.112 119.070 -0.151 0.000 2.533 285 H HA 0.259 4.824 4.556 0.015 0.000 0.343 285 H C -0.618 174.615 175.328 -0.158 0.000 1.160 285 H CA -0.740 55.250 56.048 -0.097 0.000 1.218 285 H CB 1.261 31.053 29.762 0.049 0.000 1.566 285 H HN -0.030 nan 8.280 nan 0.000 0.522 286 Y N 1.364 121.640 120.300 -0.040 0.000 2.320 286 Y HA 0.175 4.732 4.550 0.010 0.000 0.324 286 Y C -1.854 173.755 175.900 -0.485 0.000 1.190 286 Y CA -2.181 55.761 58.100 -0.263 0.000 1.215 286 Y CB 0.839 39.153 38.460 -0.243 0.000 1.221 286 Y HN 0.477 nan 8.280 nan 0.000 0.486 287 P HA 0.184 nan 4.420 nan 0.000 0.274 287 P C -0.885 176.247 177.300 -0.279 0.000 1.231 287 P CA -0.277 62.425 63.100 -0.663 0.000 0.790 287 P CB 0.769 31.912 31.700 -0.929 0.000 0.951 288 I N -1.858 118.618 120.570 -0.157 0.000 2.509 288 I HA 0.553 4.731 4.170 0.013 0.000 0.293 288 I C -0.687 175.419 176.117 -0.019 0.000 1.020 288 I CA -1.072 60.183 61.300 -0.074 0.000 1.088 288 I CB 2.177 40.138 38.000 -0.065 0.000 1.267 288 I HN 0.082 nan 8.210 nan 0.000 0.430 289 K N 4.646 125.072 120.400 0.043 0.000 2.087 289 K HA 0.828 5.156 4.320 0.013 0.000 0.255 289 K C -0.640 176.004 176.600 0.074 0.000 0.988 289 K CA -0.820 55.538 56.287 0.119 0.000 0.915 289 K CB 1.934 34.586 32.500 0.254 0.000 1.043 289 K HN 0.829 nan 8.250 nan 0.000 0.457 290 A N 1.984 124.856 122.820 0.087 0.000 2.449 290 A HA 0.731 5.058 4.320 0.013 0.000 0.302 290 A C -1.745 175.891 177.584 0.085 0.000 1.048 290 A CA -0.728 51.273 52.037 -0.060 0.000 0.708 290 A CB 0.763 19.735 19.000 -0.045 0.000 1.274 290 A HN 0.752 nan 8.150 nan 0.000 0.410 291 Y N -1.436 118.885 120.300 0.034 0.000 2.638 291 Y HA 0.673 5.230 4.550 0.012 0.000 0.334 291 Y C -0.406 175.528 175.900 0.056 0.000 1.182 291 Y CA -0.982 57.141 58.100 0.038 0.000 1.102 291 Y CB 0.409 38.884 38.460 0.024 0.000 1.343 291 Y HN 0.456 nan 8.280 nan 0.000 0.463 292 S N 2.456 118.285 115.700 0.214 0.000 2.586 292 S HA 0.548 5.026 4.470 0.013 0.000 0.274 292 S C -0.503 174.223 174.600 0.209 0.000 1.281 292 S CA -0.947 57.342 58.200 0.148 0.000 1.035 292 S CB 0.869 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 4.328 4.320 0.013 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 0.165 0.000 1.064 293 K HN 0.000 nan 8.250 nan 0.000 0.543