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 1uzd_1_H DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SACKWSPELA DATA SEQUENCE AACEVWKEIK FEFDTIDKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.001 0.000 1.109 7 T CA 0.000 62.100 62.100 0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 K N 1.752 122.152 120.400 0.000 0.000 2.237 8 K HA 0.777 5.097 4.320 0.000 0.000 0.270 8 K C 0.167 176.768 176.600 0.002 0.000 1.015 8 K CA -0.074 56.213 56.287 0.000 0.000 0.949 8 K CB 1.176 33.676 32.500 -0.001 0.000 0.976 8 K HN 0.196 nan 8.250 nan 0.000 0.472 9 A N 2.899 125.720 122.820 0.002 0.000 2.522 9 A HA 0.298 4.618 4.320 0.000 0.000 0.256 9 A C 0.722 178.310 177.584 0.006 0.000 1.086 9 A CA 0.230 52.270 52.037 0.004 0.000 0.763 9 A CB -0.183 18.819 19.000 0.003 0.000 1.024 9 A HN 0.889 nan 8.150 nan 0.000 0.502 10 G N 1.017 109.824 108.800 0.010 0.000 2.485 10 G HA2 0.496 4.456 3.960 0.000 0.000 0.260 10 G HA3 0.496 4.456 3.960 0.000 0.000 0.260 10 G C 0.575 175.485 174.900 0.016 0.000 1.459 10 G CA -0.022 45.085 45.100 0.012 0.000 1.060 10 G HN 1.617 nan 8.290 nan 0.000 0.546 11 A N -0.252 122.580 122.820 0.020 0.000 2.473 11 A HA 0.565 4.885 4.320 0.000 0.000 0.282 11 A C 0.880 178.493 177.584 0.050 0.000 1.163 11 A CA 0.418 52.471 52.037 0.027 0.000 0.827 11 A CB -0.617 18.397 19.000 0.024 0.000 1.098 11 A HN 1.111 nan 8.150 nan 0.000 0.515 12 G N 0.733 109.565 108.800 0.054 0.000 2.642 12 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 12 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 12 G C -0.550 174.444 174.900 0.157 0.000 1.345 12 G CA -0.651 44.504 45.100 0.091 0.000 1.043 12 G HN 0.707 nan 8.290 nan 0.000 0.528 13 F N 0.961 120.931 119.950 0.034 0.000 2.404 13 F HA 0.557 5.084 4.527 0.000 0.000 0.358 13 F C 0.156 175.972 175.800 0.026 0.000 1.120 13 F CA -1.248 56.783 58.000 0.051 0.000 1.144 13 F CB 1.114 40.172 39.000 0.098 0.000 1.133 13 F HN 0.113 nan 8.300 nan 0.000 0.495 14 K N 6.231 126.389 120.400 -0.403 0.000 2.507 14 K HA 0.590 4.911 4.320 0.000 0.000 0.253 14 K C -0.709 175.507 176.600 -0.640 0.000 0.969 14 K CA -0.573 55.400 56.287 -0.523 0.000 0.908 14 K CB 1.238 33.610 32.500 -0.215 0.000 1.127 14 K HN 0.840 nan 8.250 nan 0.000 0.437 15 A N 2.402 124.674 122.820 -0.914 0.000 2.483 15 A HA 0.547 4.867 4.320 0.000 0.000 0.238 15 A C 0.521 177.979 177.584 -0.211 0.000 1.070 15 A CA 1.001 52.755 52.037 -0.473 0.000 0.770 15 A CB -0.004 18.800 19.000 -0.327 0.000 1.008 15 A HN 0.965 nan 8.150 nan 0.000 0.497 16 G N -0.774 107.951 108.800 -0.124 0.000 2.381 16 G HA2 0.315 4.275 3.960 0.000 0.000 0.672 16 G HA3 0.315 4.275 3.960 0.000 0.000 0.672 16 G C -0.876 173.957 174.900 -0.112 0.000 1.324 16 G CA -0.463 44.579 45.100 -0.097 0.000 0.975 16 G HN 1.434 nan 8.290 nan 0.000 0.593 17 V N 1.621 121.493 119.914 -0.070 0.000 2.546 17 V HA 0.642 4.762 4.120 0.000 0.000 0.284 17 V C 0.746 176.802 176.094 -0.063 0.000 1.050 17 V CA 0.774 63.035 62.300 -0.065 0.000 0.981 17 V CB 1.126 32.978 31.823 0.050 0.000 0.990 17 V HN 1.091 nan 8.190 nan 0.000 0.474 18 K N 2.011 122.353 120.400 -0.097 0.000 2.439 18 K HA 0.588 4.909 4.320 0.000 0.000 0.260 18 K C -1.429 175.103 176.600 -0.114 0.000 1.032 18 K CA -1.070 55.173 56.287 -0.074 0.000 0.882 18 K CB 1.711 34.180 32.500 -0.052 0.000 1.420 18 K HN 0.328 nan 8.250 nan 0.000 0.455 19 D N 0.897 121.266 120.400 -0.052 0.000 2.389 19 D HA 0.071 4.711 4.640 0.000 0.000 0.247 19 D C 0.572 176.884 176.300 0.020 0.000 1.128 19 D CA 0.095 54.082 54.000 -0.021 0.000 0.884 19 D CB 0.294 41.116 40.800 0.038 0.000 1.194 19 D HN 0.440 nan 8.370 nan 0.000 0.441 20 Y N 1.393 121.759 120.300 0.109 0.000 2.256 20 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 20 Y C 2.387 178.415 175.900 0.213 0.000 1.155 20 Y CA 1.190 59.399 58.100 0.182 0.000 1.203 20 Y CB -0.266 38.243 38.460 0.082 0.000 0.980 20 Y HN 0.464 nan 8.280 nan 0.000 0.530 21 R N 0.415 121.084 120.500 0.281 0.000 2.193 21 R HA -0.112 4.228 4.340 0.000 0.000 0.229 21 R C 1.559 177.973 176.300 0.189 0.000 1.110 21 R CA 1.489 57.725 56.100 0.228 0.000 0.988 21 R CB -0.989 29.389 30.300 0.128 0.000 0.871 21 R HN 0.352 nan 8.270 nan 0.000 0.458 22 L N 0.672 121.972 121.223 0.127 0.000 2.275 22 L HA -0.037 4.303 4.340 0.000 0.000 0.215 22 L C 1.471 178.343 176.870 0.003 0.000 1.119 22 L CA 1.332 56.208 54.840 0.061 0.000 0.790 22 L CB -0.184 41.894 42.059 0.032 0.000 0.919 22 L HN 0.286 nan 8.230 nan 0.000 0.443 23 T N -3.040 111.501 114.554 -0.023 0.000 3.026 23 T HA 0.056 4.406 4.350 0.000 0.000 0.245 23 T C 1.028 175.489 174.700 -0.398 0.000 1.004 23 T CA 0.301 62.228 62.100 -0.289 0.000 1.069 23 T CB 0.106 68.665 68.868 -0.516 0.000 1.005 23 T HN 0.115 nan 8.240 nan 0.000 0.472 24 Y N -0.255 120.093 120.300 0.080 0.000 2.467 24 Y HA 0.418 4.968 4.550 0.000 0.000 0.250 24 Y C 0.014 175.971 175.900 0.095 0.000 1.155 24 Y CA -1.178 56.952 58.100 0.050 0.000 1.249 24 Y CB 0.399 38.882 38.460 0.039 0.000 1.146 24 Y HN 0.170 nan 8.280 nan 0.000 0.524 25 Y N 2.222 122.573 120.300 0.085 0.000 2.385 25 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 25 Y C -0.051 175.870 175.900 0.035 0.000 0.965 25 Y CA -1.555 56.575 58.100 0.049 0.000 1.180 25 Y CB 0.752 39.235 38.460 0.039 0.000 1.139 25 Y HN 0.029 nan 8.280 nan 0.000 0.502 26 T N 5.706 120.073 114.554 -0.311 0.000 3.226 26 T HA 0.289 4.639 4.350 0.000 0.000 0.378 26 T C -2.461 172.092 174.700 -0.245 0.000 1.380 26 T CA -1.796 60.146 62.100 -0.262 0.000 1.396 26 T CB 1.199 70.005 68.868 -0.102 0.000 1.044 26 T HN 0.463 nan 8.240 nan 0.000 0.586 27 P HA 0.118 nan 4.420 nan 0.000 0.237 27 P C 0.141 177.416 177.300 -0.041 0.000 1.178 27 P CA 0.570 63.520 63.100 -0.249 0.000 0.766 27 P CB 0.249 31.750 31.700 -0.331 0.000 0.876 28 D N -1.843 118.539 120.400 -0.031 0.000 2.363 28 D HA 0.020 4.660 4.640 0.000 0.000 0.214 28 D C 0.244 176.564 176.300 0.033 0.000 1.093 28 D CA -0.377 53.624 54.000 0.002 0.000 0.837 28 D CB -0.429 40.360 40.800 -0.018 0.000 0.948 28 D HN 0.182 nan 8.370 nan 0.000 0.507 29 Y N 1.898 122.167 120.300 -0.051 0.000 2.544 29 Y HA 0.145 4.696 4.550 0.000 0.000 0.330 29 Y C -0.145 175.691 175.900 -0.106 0.000 1.136 29 Y CA -0.286 57.771 58.100 -0.071 0.000 1.417 29 Y CB 0.591 39.015 38.460 -0.060 0.000 1.229 29 Y HN -0.330 nan 8.280 nan 0.000 0.532 30 V N 8.665 128.147 119.914 -0.720 0.000 2.406 30 V HA 0.206 4.326 4.120 0.000 0.000 0.272 30 V C -0.045 175.407 176.094 -1.072 0.000 1.043 30 V CA -0.682 61.231 62.300 -0.644 0.000 0.915 30 V CB 0.650 32.243 31.823 -0.383 0.000 0.988 30 V HN 0.740 nan 8.190 nan 0.000 0.466 31 V N 4.464 123.927 119.914 -0.753 0.000 2.811 31 V HA 0.478 4.598 4.120 0.000 0.000 0.302 31 V C 0.320 176.209 176.094 -0.342 0.000 1.063 31 V CA -0.535 61.423 62.300 -0.570 0.000 1.088 31 V CB 0.513 32.066 31.823 -0.449 0.000 0.982 31 V HN 0.854 nan 8.190 nan 0.000 0.485 32 R N 2.484 122.877 120.500 -0.179 0.000 2.536 32 R HA 0.372 4.712 4.340 0.000 0.000 0.279 32 R C 0.299 176.558 176.300 -0.068 0.000 1.001 32 R CA -0.592 55.446 56.100 -0.103 0.000 1.027 32 R CB 0.841 31.123 30.300 -0.029 0.000 1.096 32 R HN 0.779 nan 8.270 nan 0.000 0.502 33 D N 0.340 120.708 120.400 -0.053 0.000 2.350 33 D HA -0.102 4.538 4.640 0.000 0.000 0.216 33 D C 1.326 177.614 176.300 -0.021 0.000 0.968 33 D CA 1.397 55.375 54.000 -0.036 0.000 0.894 33 D CB 0.128 40.914 40.800 -0.024 0.000 0.909 33 D HN 0.632 nan 8.370 nan 0.000 0.520 34 T N -2.949 111.602 114.554 -0.005 0.000 3.069 34 T HA 0.064 4.414 4.350 0.000 0.000 0.252 34 T C 0.445 175.157 174.700 0.020 0.000 1.053 34 T CA -0.560 61.550 62.100 0.016 0.000 0.964 34 T CB 0.405 69.295 68.868 0.037 0.000 1.005 34 T HN -0.251 nan 8.240 nan 0.000 0.532 35 D N 1.688 122.098 120.400 0.016 0.000 2.382 35 D HA 0.366 5.006 4.640 0.000 0.000 0.245 35 D C -0.125 176.171 176.300 -0.007 0.000 1.120 35 D CA -0.453 53.576 54.000 0.048 0.000 0.890 35 D CB 0.714 41.553 40.800 0.065 0.000 1.201 35 D HN 0.191 nan 8.370 nan 0.000 0.433 36 I N 1.917 122.507 120.570 0.033 0.000 2.428 36 I HA 0.159 4.330 4.170 0.000 0.000 0.289 36 I C 0.005 176.164 176.117 0.070 0.000 1.019 36 I CA -0.116 61.140 61.300 -0.072 0.000 1.351 36 I CB 0.564 38.390 38.000 -0.290 0.000 1.412 36 I HN 0.064 nan 8.210 nan 0.000 0.513 37 L N 6.075 127.210 121.223 -0.146 0.000 2.346 37 L HA 0.855 5.195 4.340 0.000 0.000 0.276 37 L C -0.242 176.525 176.870 -0.172 0.000 1.006 37 L CA -0.766 53.995 54.840 -0.133 0.000 0.817 37 L CB 1.653 43.444 42.059 -0.447 0.000 1.272 37 L HN 0.662 nan 8.230 nan 0.000 0.421 38 A N 2.295 125.217 122.820 0.171 0.000 2.365 38 A HA 0.901 5.221 4.320 0.000 0.000 0.318 38 A C -0.632 177.008 177.584 0.092 0.000 1.091 38 A CA -0.542 51.522 52.037 0.046 0.000 0.763 38 A CB 1.738 20.708 19.000 -0.050 0.000 1.248 38 A HN 0.755 nan 8.150 nan 0.000 0.442 39 A N 1.726 124.465 122.820 -0.136 0.000 2.285 39 A HA 0.716 5.036 4.320 0.000 0.000 0.310 39 A C -1.199 176.037 177.584 -0.581 0.000 1.266 39 A CA -0.286 51.474 52.037 -0.461 0.000 0.832 39 A CB -0.116 18.476 19.000 -0.680 0.000 1.163 39 A HN 0.611 nan 8.150 nan 0.000 0.499 40 F N 1.555 121.314 119.950 -0.319 0.000 2.427 40 F HA 0.478 5.005 4.527 0.000 0.000 0.346 40 F C 0.905 176.566 175.800 -0.232 0.000 1.120 40 F CA -0.336 57.517 58.000 -0.246 0.000 1.033 40 F CB 1.616 40.479 39.000 -0.228 0.000 1.126 40 F HN 0.607 nan 8.300 nan 0.000 0.462 41 R N 5.111 125.621 120.500 0.016 0.000 2.216 41 R HA 0.497 4.837 4.340 0.000 0.000 0.332 41 R C -1.026 175.297 176.300 0.039 0.000 1.056 41 R CA -0.248 55.865 56.100 0.021 0.000 0.901 41 R CB 0.601 30.916 30.300 0.025 0.000 1.039 41 R HN 0.857 nan 8.270 nan 0.000 0.456 42 M N 3.507 123.137 119.600 0.049 0.000 2.326 42 M HA 0.297 4.777 4.480 0.000 0.000 0.306 42 M C -1.304 175.053 176.300 0.094 0.000 1.054 42 M CA -0.362 54.952 55.300 0.022 0.000 0.922 42 M CB 2.470 35.061 32.600 -0.015 0.000 1.632 42 M HN 0.484 nan 8.290 nan 0.000 0.436 43 T N 5.973 120.566 114.554 0.065 0.000 2.977 43 T HA 0.464 4.814 4.350 0.000 0.000 0.346 43 T C -2.654 172.088 174.700 0.070 0.000 1.140 43 T CA -1.118 61.036 62.100 0.090 0.000 1.040 43 T CB 0.808 69.719 68.868 0.073 0.000 1.046 43 T HN 0.396 nan 8.240 nan 0.000 0.494 44 P HA 0.158 nan 4.420 nan 0.000 0.272 44 P C 0.107 177.433 177.300 0.043 0.000 1.230 44 P CA -0.616 62.505 63.100 0.036 0.000 0.788 44 P CB 0.578 32.284 31.700 0.011 0.000 0.949 45 Q N 2.015 121.833 119.800 0.030 0.000 2.421 45 Q HA 0.158 4.498 4.340 0.000 0.000 0.255 45 Q C -1.908 174.109 176.000 0.029 0.000 1.013 45 Q CA -1.324 54.497 55.803 0.030 0.000 0.895 45 Q CB -0.549 28.206 28.738 0.027 0.000 1.271 45 Q HN 0.362 nan 8.270 nan 0.000 0.460 46 P HA -0.042 nan 4.420 nan 0.000 0.265 46 P C 0.477 177.788 177.300 0.019 0.000 1.193 46 P CA 0.820 63.936 63.100 0.026 0.000 0.765 46 P CB 0.321 32.034 31.700 0.022 0.000 0.823 47 G N 1.512 110.322 108.800 0.016 0.000 2.179 47 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 47 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 47 G C -0.088 174.814 174.900 0.004 0.000 0.977 47 G CA -0.079 45.027 45.100 0.010 0.000 0.641 47 G HN 0.541 nan 8.290 nan 0.000 0.533 48 V N 2.638 122.552 119.914 -0.001 0.000 2.333 48 V HA 0.443 4.563 4.120 0.000 0.000 0.274 48 V C -1.584 174.475 176.094 -0.058 0.000 1.028 48 V CA -1.612 60.679 62.300 -0.015 0.000 0.851 48 V CB 1.396 33.216 31.823 -0.005 0.000 1.000 48 V HN 0.150 nan 8.190 nan 0.000 0.456 49 P HA 0.161 nan 4.420 nan 0.000 0.268 49 P C -1.929 175.228 177.300 -0.238 0.000 1.204 49 P CA -1.366 61.651 63.100 -0.139 0.000 0.768 49 P CB 0.249 31.879 31.700 -0.118 0.000 0.842 50 P HA -0.201 nan 4.420 nan 0.000 0.216 50 P C 1.019 178.046 177.300 -0.455 0.000 1.150 50 P CA 1.599 64.356 63.100 -0.571 0.000 0.843 50 P CB 0.148 31.183 31.700 -1.107 0.000 0.787 51 E N -0.145 119.772 120.200 -0.472 0.000 2.077 51 E HA -0.205 4.146 4.350 0.000 0.000 0.193 51 E C 2.119 178.474 176.600 -0.408 0.000 0.989 51 E CA 1.209 57.215 56.400 -0.657 0.000 0.800 51 E CB -0.622 28.581 29.700 -0.828 0.000 0.746 51 E HN 0.244 nan 8.360 nan 0.000 0.452 52 E N 0.122 120.179 120.200 -0.238 0.000 2.106 52 E HA -0.131 4.219 4.350 0.000 0.000 0.192 52 E C 1.845 178.375 176.600 -0.116 0.000 0.984 52 E CA 0.829 57.175 56.400 -0.090 0.000 0.806 52 E CB -0.533 29.152 29.700 -0.024 0.000 0.750 52 E HN 0.274 nan 8.360 nan 0.000 0.458 53 C N -0.417 118.773 119.300 -0.184 0.000 2.436 53 C HA -0.001 4.460 4.460 0.000 0.000 0.277 53 C C 2.685 177.494 174.990 -0.302 0.000 1.241 53 C CA 1.456 60.339 59.018 -0.225 0.000 1.721 53 C CB -1.351 26.261 27.740 -0.212 0.000 2.043 53 C HN 0.661 nan 8.230 nan 0.000 0.472 54 G N -0.158 108.477 108.800 -0.276 0.000 2.440 54 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 54 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 54 G C 1.920 176.690 174.900 -0.217 0.000 1.154 54 G CA 1.184 46.137 45.100 -0.244 0.000 0.767 54 G HN 0.720 nan 8.290 nan 0.000 0.552 55 A N 1.166 123.898 122.820 -0.146 0.000 1.902 55 A HA 0.265 4.585 4.320 0.000 0.000 0.217 55 A C 2.840 180.228 177.584 -0.327 0.000 1.181 55 A CA 2.268 54.280 52.037 -0.042 0.000 0.623 55 A CB -0.829 18.255 19.000 0.140 0.000 0.818 55 A HN 0.813 nan 8.150 nan 0.000 0.443 56 A N -0.494 122.002 122.820 -0.541 0.000 1.883 56 A HA -0.050 4.271 4.320 0.000 0.000 0.217 56 A C 2.243 179.213 177.584 -1.022 0.000 1.186 56 A CA 1.918 53.261 52.037 -1.157 0.000 0.624 56 A CB -1.052 17.392 19.000 -0.927 0.000 0.822 56 A HN 0.416 nan 8.150 nan 0.000 0.444 57 V N -0.152 119.298 119.914 -0.772 0.000 2.287 57 V HA -0.273 3.847 4.120 0.000 0.000 0.248 57 V C 3.063 178.833 176.094 -0.540 0.000 1.053 57 V CA 2.051 63.903 62.300 -0.747 0.000 1.027 57 V CB -1.269 30.053 31.823 -0.835 0.000 0.646 57 V HN 0.637 nan 8.190 nan 0.000 0.447 58 A N -0.161 122.406 122.820 -0.420 0.000 1.902 58 A HA -0.111 4.209 4.320 0.000 0.000 0.217 58 A C 2.410 179.765 177.584 -0.382 0.000 1.181 58 A CA 2.168 54.038 52.037 -0.278 0.000 0.623 58 A CB -0.759 18.155 19.000 -0.144 0.000 0.818 58 A HN 0.572 nan 8.150 nan 0.000 0.443 59 A N -0.666 121.714 122.820 -0.734 0.000 1.873 59 A HA -0.094 4.226 4.320 0.000 0.000 0.215 59 A C 1.848 179.092 177.584 -0.567 0.000 1.186 59 A CA 1.469 52.816 52.037 -1.151 0.000 0.616 59 A CB -0.331 17.869 19.000 -1.333 0.000 0.823 59 A HN 0.447 nan 8.150 nan 0.000 0.442 60 E N 0.269 120.158 120.200 -0.518 0.000 2.489 60 E HA -0.009 4.341 4.350 0.000 0.000 0.193 60 E C 1.221 177.727 176.600 -0.158 0.000 1.057 60 E CA 0.802 57.031 56.400 -0.285 0.000 0.866 60 E CB 0.037 29.509 29.700 -0.379 0.000 0.916 60 E HN 0.699 nan 8.360 nan 0.000 0.500 61 S N -1.027 114.590 115.700 -0.138 0.000 2.578 61 S HA 0.130 4.601 4.470 0.000 0.000 0.231 61 S C 1.369 176.022 174.600 0.089 0.000 0.994 61 S CA 0.253 58.463 58.200 0.016 0.000 0.956 61 S CB 0.356 63.627 63.200 0.119 0.000 0.870 61 S HN 0.129 nan 8.310 nan 0.000 0.494 62 S N 1.461 117.178 115.700 0.028 0.000 4.207 62 S HA 0.163 4.633 4.470 0.000 0.000 0.177 62 S C 1.385 175.992 174.600 0.013 0.000 0.981 62 S CA 0.624 58.861 58.200 0.062 0.000 1.097 62 S CB -0.202 63.099 63.200 0.167 0.000 1.525 62 S HN 0.523 nan 8.310 nan 0.000 0.686 63 T N -1.030 113.545 114.554 0.035 0.000 2.969 63 T HA 0.470 4.820 4.350 0.000 0.000 0.258 63 T C 0.845 175.583 174.700 0.063 0.000 0.962 63 T CA 0.403 62.541 62.100 0.062 0.000 0.903 63 T CB 0.073 69.032 68.868 0.152 0.000 1.177 63 T HN 0.713 nan 8.240 nan 0.000 0.511 64 G N 0.490 109.292 108.800 0.002 0.000 2.437 64 G HA2 0.549 4.509 3.960 0.000 0.000 0.319 64 G HA3 0.549 4.509 3.960 0.000 0.000 0.319 64 G C -0.758 174.198 174.900 0.093 0.000 1.158 64 G CA -0.221 44.917 45.100 0.063 0.000 0.899 64 G HN 0.278 nan 8.290 nan 0.000 0.502 65 T N -0.659 113.981 114.554 0.144 0.000 2.676 65 T HA 0.419 4.769 4.350 0.000 0.000 0.269 65 T C 0.893 175.732 174.700 0.232 0.000 0.952 65 T CA -0.503 61.729 62.100 0.219 0.000 1.040 65 T CB 0.774 69.723 68.868 0.135 0.000 1.352 65 T HN 0.675 nan 8.240 nan 0.000 0.554 66 W N 0.698 122.099 121.300 0.168 0.000 2.595 66 W HA 0.260 4.920 4.660 0.000 0.000 0.257 66 W C 0.368 176.859 176.519 -0.046 0.000 1.267 66 W CA 0.524 57.920 57.345 0.084 0.000 1.300 66 W CB -1.137 28.384 29.460 0.101 0.000 1.120 66 W HN 0.544 nan 8.180 nan 0.000 0.618 67 T N 0.773 114.836 114.554 -0.818 0.000 2.883 67 T HA 0.352 4.702 4.350 0.000 0.000 0.296 67 T C -0.466 174.001 174.700 -0.390 0.000 1.117 67 T CA -0.333 61.326 62.100 -0.735 0.000 1.006 67 T CB 1.876 69.926 68.868 -1.363 0.000 1.191 67 T HN -0.216 nan 8.240 nan 0.000 0.508 68 T N 2.502 116.938 114.554 -0.196 0.000 2.870 68 T HA 0.477 4.827 4.350 0.000 0.000 0.300 68 T C 0.149 174.903 174.700 0.090 0.000 0.989 68 T CA -0.385 61.707 62.100 -0.013 0.000 1.139 68 T CB 0.229 69.135 68.868 0.064 0.000 0.920 68 T HN 0.669 nan 8.240 nan 0.000 0.537 69 V N 2.887 122.814 119.914 0.021 0.000 2.581 69 V HA 0.501 4.621 4.120 0.000 0.000 0.303 69 V C 1.143 177.088 176.094 -0.249 0.000 1.041 69 V CA -1.153 61.081 62.300 -0.111 0.000 0.907 69 V CB 1.380 33.059 31.823 -0.240 0.000 0.994 69 V HN 1.045 nan 8.190 nan 0.000 0.442 70 W N 2.307 123.194 121.300 -0.688 0.000 2.467 70 W HA -0.079 4.581 4.660 0.000 0.000 0.275 70 W C 1.425 177.716 176.519 -0.379 0.000 1.239 70 W CA 1.387 58.173 57.345 -0.931 0.000 1.266 70 W CB -1.667 26.939 29.460 -1.423 0.000 1.112 70 W HN 0.750 nan 8.180 nan 0.000 0.576 71 T N -1.050 112.849 114.554 -1.092 0.000 3.007 71 T HA -0.201 4.149 4.350 0.000 0.000 0.270 71 T C 1.150 175.626 174.700 -0.373 0.000 1.107 71 T CA 1.519 63.051 62.100 -0.947 0.000 1.118 71 T CB -0.574 67.665 68.868 -1.048 0.000 0.889 71 T HN -0.088 nan 8.240 nan 0.000 0.506 72 D N 2.193 122.449 120.400 -0.241 0.000 2.133 72 D HA -0.073 4.567 4.640 0.000 0.000 0.195 72 D C 2.367 178.647 176.300 -0.033 0.000 0.997 72 D CA 1.568 55.512 54.000 -0.094 0.000 0.840 72 D CB -0.953 39.829 40.800 -0.031 0.000 0.947 72 D HN 0.594 nan 8.370 nan 0.000 0.452 73 G N 0.116 108.916 108.800 0.001 0.000 2.498 73 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 73 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 73 G C 1.618 176.545 174.900 0.046 0.000 1.119 73 G CA 0.046 45.175 45.100 0.048 0.000 0.766 73 G HN 0.280 nan 8.290 nan 0.000 0.552 74 L N -0.375 120.859 121.223 0.018 0.000 2.395 74 L HA 0.152 4.492 4.340 0.000 0.000 0.218 74 L C 1.671 178.553 176.870 0.019 0.000 1.130 74 L CA 0.463 55.317 54.840 0.024 0.000 0.826 74 L CB 0.023 42.080 42.059 -0.003 0.000 0.941 74 L HN 0.228 nan 8.230 nan 0.000 0.451 75 T N -2.537 112.029 114.554 0.020 0.000 2.676 75 T HA 0.291 4.641 4.350 0.000 0.000 0.269 75 T C -0.609 174.145 174.700 0.090 0.000 0.952 75 T CA -0.450 61.690 62.100 0.067 0.000 1.040 75 T CB 1.966 70.863 68.868 0.050 0.000 1.352 75 T HN -0.144 nan 8.240 nan 0.000 0.554 76 S N 1.638 117.434 115.700 0.159 0.000 2.601 76 S HA 0.372 4.842 4.470 0.000 0.000 0.312 76 S C 0.841 175.504 174.600 0.105 0.000 1.107 76 S CA -0.699 57.548 58.200 0.078 0.000 1.129 76 S CB 0.358 63.556 63.200 -0.003 0.000 0.982 76 S HN 0.556 nan 8.310 nan 0.000 0.469 77 L N 4.345 125.606 121.223 0.064 0.000 2.131 77 L HA 0.013 4.353 4.340 0.000 0.000 0.210 77 L C 1.760 178.624 176.870 -0.011 0.000 1.092 77 L CA 1.891 56.762 54.840 0.053 0.000 0.759 77 L CB -0.573 41.481 42.059 -0.008 0.000 0.903 77 L HN 0.610 nan 8.230 nan 0.000 0.435 78 D N -0.948 119.419 120.400 -0.056 0.000 2.123 78 D HA -0.230 4.410 4.640 0.000 0.000 0.196 78 D C 2.325 178.551 176.300 -0.123 0.000 0.992 78 D CA 1.052 54.997 54.000 -0.092 0.000 0.833 78 D CB -0.096 40.660 40.800 -0.074 0.000 0.954 78 D HN 0.276 nan 8.370 nan 0.000 0.455 79 R N -0.949 119.435 120.500 -0.193 0.000 2.115 79 R HA -0.122 4.218 4.340 0.000 0.000 0.230 79 R C 1.403 177.461 176.300 -0.404 0.000 1.111 79 R CA 1.084 56.956 56.100 -0.380 0.000 0.976 79 R CB 0.050 29.955 30.300 -0.659 0.000 0.870 79 R HN 0.254 nan 8.270 nan 0.000 0.445 80 Y N 0.324 120.612 120.300 -0.021 0.000 2.535 80 Y HA 0.130 4.680 4.550 0.000 0.000 0.266 80 Y C 0.232 176.134 175.900 0.003 0.000 1.088 80 Y CA -0.221 57.871 58.100 -0.013 0.000 1.285 80 Y CB 0.131 38.581 38.460 -0.018 0.000 1.166 80 Y HN -0.080 nan 8.280 nan 0.000 0.525 81 K N 1.471 121.951 120.400 0.134 0.000 2.485 81 K HA 0.229 4.549 4.320 0.000 0.000 0.277 81 K C 0.564 177.212 176.600 0.081 0.000 0.990 81 K CA 0.283 56.663 56.287 0.154 0.000 0.994 81 K CB 0.497 33.042 32.500 0.074 0.000 0.906 81 K HN 0.168 nan 8.250 nan 0.000 0.488 82 G N 2.757 111.632 108.800 0.125 0.000 2.483 82 G HA2 0.229 4.189 3.960 0.000 0.000 0.248 82 G HA3 0.229 4.189 3.960 0.000 0.000 0.248 82 G C -0.793 174.087 174.900 -0.034 0.000 1.248 82 G CA -0.870 44.184 45.100 -0.076 0.000 0.838 82 G HN 0.661 nan 8.290 nan 0.000 0.566 83 R N 0.461 120.860 120.500 -0.168 0.000 2.502 83 R HA 0.291 4.631 4.340 0.000 0.000 0.300 83 R C -1.064 175.257 176.300 0.035 0.000 0.984 83 R CA -0.645 55.401 56.100 -0.089 0.000 0.882 83 R CB 1.866 31.966 30.300 -0.333 0.000 1.180 83 R HN 0.528 nan 8.270 nan 0.000 0.444 84 C N 5.198 124.555 119.300 0.094 0.000 2.442 84 C HA 0.249 4.709 4.460 0.000 0.000 0.362 84 C C 0.968 176.076 174.990 0.197 0.000 1.242 84 C CA -0.443 58.657 59.018 0.136 0.000 1.741 84 C CB -1.149 26.685 27.740 0.157 0.000 2.378 84 C HN 0.993 nan 8.230 nan 0.000 0.549 85 Y N 2.045 122.438 120.300 0.156 0.000 2.445 85 Y HA 0.535 5.085 4.550 0.000 0.000 0.247 85 Y C 0.167 176.149 175.900 0.136 0.000 1.129 85 Y CA -0.414 57.752 58.100 0.111 0.000 1.251 85 Y CB 0.034 38.609 38.460 0.192 0.000 1.176 85 Y HN 0.527 nan 8.280 nan 0.000 0.522 86 D N 0.484 120.820 120.400 -0.106 0.000 2.769 86 D HA 0.445 5.085 4.640 0.000 0.000 0.219 86 D C -1.737 174.663 176.300 0.168 0.000 1.245 86 D CA -0.352 53.662 54.000 0.023 0.000 0.801 86 D CB 1.821 42.536 40.800 -0.141 0.000 1.598 86 D HN 0.185 nan 8.370 nan 0.000 0.485 87 I N 2.535 123.228 120.570 0.205 0.000 2.497 87 I HA 0.272 4.442 4.170 0.000 0.000 0.284 87 I C -0.400 175.845 176.117 0.212 0.000 1.060 87 I CA -0.557 60.855 61.300 0.188 0.000 1.071 87 I CB 1.865 39.907 38.000 0.070 0.000 1.216 87 I HN 0.170 nan 8.210 nan 0.000 0.442 88 E N 7.487 127.842 120.200 0.259 0.000 2.204 88 E HA 0.424 4.774 4.350 0.000 0.000 0.276 88 E C -2.450 174.291 176.600 0.235 0.000 0.974 88 E CA -1.865 54.667 56.400 0.221 0.000 0.815 88 E CB 1.434 31.266 29.700 0.219 0.000 1.119 88 E HN 0.225 nan 8.360 nan 0.000 0.393 89 P HA 0.064 nan 4.420 nan 0.000 0.277 89 P C -0.721 176.552 177.300 -0.044 0.000 1.240 89 P CA -0.430 62.676 63.100 0.011 0.000 0.798 89 P CB 0.654 32.354 31.700 0.000 0.000 0.979 90 V N 4.171 123.996 119.914 -0.148 0.000 2.432 90 V HA 0.219 4.340 4.120 0.000 0.000 0.275 90 V C -1.982 174.067 176.094 -0.075 0.000 1.043 90 V CA -1.698 60.555 62.300 -0.079 0.000 0.925 90 V CB 0.572 32.349 31.823 -0.077 0.000 0.985 90 V HN 0.543 nan 8.190 nan 0.000 0.466 91 P HA 0.170 nan 4.420 nan 0.000 0.260 91 P C 0.800 178.081 177.300 -0.032 0.000 1.185 91 P CA 1.139 64.221 63.100 -0.030 0.000 0.763 91 P CB 0.255 31.943 31.700 -0.019 0.000 0.776 92 G N 1.695 110.474 108.800 -0.034 0.000 2.160 92 G HA2 -0.188 3.773 3.960 0.000 0.000 0.244 92 G HA3 -0.188 3.773 3.960 0.000 0.000 0.244 92 G C -0.224 174.654 174.900 -0.037 0.000 1.022 92 G CA -0.389 44.694 45.100 -0.028 0.000 0.741 92 G HN 0.531 nan 8.290 nan 0.000 0.508 93 E N -0.392 119.769 120.200 -0.065 0.000 2.275 93 E HA 0.249 4.599 4.350 0.000 0.000 0.270 93 E C -0.009 176.520 176.600 -0.119 0.000 0.882 93 E CA -0.746 55.605 56.400 -0.082 0.000 0.758 93 E CB 1.313 30.955 29.700 -0.097 0.000 1.195 93 E HN 0.189 nan 8.360 nan 0.000 0.419 94 D N 0.852 121.201 120.400 -0.086 0.000 2.249 94 D HA -0.069 4.571 4.640 0.000 0.000 0.205 94 D C 0.613 176.847 176.300 -0.109 0.000 0.962 94 D CA 0.755 54.709 54.000 -0.077 0.000 0.860 94 D CB 0.483 41.267 40.800 -0.026 0.000 0.955 94 D HN 0.202 nan 8.370 nan 0.000 0.505 95 N N 0.274 118.903 118.700 -0.118 0.000 2.451 95 N HA 0.044 4.784 4.740 0.000 0.000 0.271 95 N C -1.049 174.391 175.510 -0.116 0.000 1.410 95 N CA -0.009 53.006 53.050 -0.059 0.000 0.884 95 N CB 0.625 39.135 38.487 0.038 0.000 1.332 95 N HN -0.042 nan 8.380 nan 0.000 0.498 96 Q N 0.242 119.817 119.800 -0.376 0.000 2.365 96 Q HA 0.407 4.747 4.340 0.000 0.000 0.269 96 Q C -1.499 174.148 176.000 -0.589 0.000 1.061 96 Q CA -0.685 54.952 55.803 -0.276 0.000 0.816 96 Q CB 2.000 30.660 28.738 -0.131 0.000 1.325 96 Q HN 0.221 nan 8.270 nan 0.000 0.446 97 Y N 0.854 121.151 120.300 -0.004 0.000 2.562 97 Y HA 0.438 4.988 4.550 0.000 0.000 0.345 97 Y C -0.418 175.470 175.900 -0.019 0.000 1.045 97 Y CA -1.084 57.013 58.100 -0.005 0.000 1.028 97 Y CB 1.427 39.874 38.460 -0.021 0.000 1.297 97 Y HN 0.410 nan 8.280 nan 0.000 0.463 98 I N 2.627 123.279 120.570 0.137 0.000 2.307 98 I HA 0.493 4.663 4.170 0.000 0.000 0.289 98 I C 0.051 176.140 176.117 -0.048 0.000 1.021 98 I CA -0.717 60.573 61.300 -0.016 0.000 1.224 98 I CB 0.534 38.508 38.000 -0.044 0.000 1.376 98 I HN 0.709 nan 8.210 nan 0.000 0.470 99 A N 7.326 130.090 122.820 -0.093 0.000 2.292 99 A HA 0.653 4.973 4.320 0.000 0.000 0.319 99 A C -1.227 176.256 177.584 -0.169 0.000 1.206 99 A CA -0.347 51.657 52.037 -0.055 0.000 0.835 99 A CB 0.379 19.356 19.000 -0.039 0.000 1.164 99 A HN 0.539 nan 8.150 nan 0.000 0.505 100 Y N 1.413 121.648 120.300 -0.108 0.000 2.328 100 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 100 Y C 0.043 175.791 175.900 -0.254 0.000 1.008 100 Y CA -0.413 57.556 58.100 -0.219 0.000 1.129 100 Y CB 1.936 40.034 38.460 -0.604 0.000 1.185 100 Y HN 0.384 nan 8.280 nan 0.000 0.476 101 V N 3.065 123.100 119.914 0.201 0.000 2.588 101 V HA 0.778 4.898 4.120 0.000 0.000 0.304 101 V C -0.397 175.803 176.094 0.176 0.000 1.042 101 V CA -1.066 61.310 62.300 0.127 0.000 0.877 101 V CB 1.599 33.431 31.823 0.014 0.000 0.996 101 V HN 0.853 nan 8.190 nan 0.000 0.425 102 A N 4.409 127.315 122.820 0.143 0.000 2.304 102 A HA 0.892 5.212 4.320 0.000 0.000 0.323 102 A C -1.266 176.198 177.584 -0.199 0.000 1.195 102 A CA -0.307 51.769 52.037 0.064 0.000 0.826 102 A CB 0.582 19.648 19.000 0.110 0.000 1.184 102 A HN 0.728 nan 8.150 nan 0.000 0.496 106 D N 1.590 122.086 120.400 0.161 0.000 2.309 106 D HA -0.015 4.625 4.640 0.000 0.000 0.212 106 D C 2.019 178.364 176.300 0.075 0.000 0.968 106 D CA 1.182 55.279 54.000 0.160 0.000 0.882 106 D CB 0.065 41.021 40.800 0.259 0.000 0.918 106 D HN 0.427 nan 8.370 nan 0.000 0.503 107 L N -0.785 120.399 121.223 -0.066 0.000 2.376 107 L HA 0.012 4.353 4.340 0.000 0.000 0.219 107 L C 0.196 176.718 176.870 -0.580 0.000 1.133 107 L CA 0.381 54.976 54.840 -0.409 0.000 0.816 107 L CB -0.092 41.535 42.059 -0.720 0.000 0.933 107 L HN -0.104 nan 8.230 nan 0.000 0.449 108 F N -0.559 119.358 119.950 -0.054 0.000 2.492 108 F HA 0.311 4.838 4.527 0.000 0.000 0.327 108 F C 0.598 176.441 175.800 0.072 0.000 1.079 108 F CA -1.085 56.882 58.000 -0.054 0.000 0.967 108 F CB 1.135 39.944 39.000 -0.318 0.000 1.169 108 F HN -0.202 nan 8.300 nan 0.000 0.472 109 E N 1.630 122.005 120.200 0.293 0.000 2.289 109 E HA 0.150 4.500 4.350 0.000 0.000 0.278 109 E C -0.879 175.856 176.600 0.226 0.000 1.032 109 E CA -0.587 55.930 56.400 0.195 0.000 0.854 109 E CB 0.597 30.361 29.700 0.108 0.000 1.046 109 E HN 0.513 nan 8.360 nan 0.000 0.409 110 E N 2.554 122.816 120.200 0.103 0.000 2.480 110 E HA 0.177 4.527 4.350 0.000 0.000 0.258 110 E C 0.855 177.195 176.600 -0.433 0.000 0.984 110 E CA 1.222 57.562 56.400 -0.101 0.000 0.930 110 E CB 0.583 30.238 29.700 -0.076 0.000 0.936 110 E HN 0.816 nan 8.360 nan 0.000 0.466 111 G N 2.712 110.807 108.800 -1.174 0.000 2.155 111 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 111 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 111 G C 0.317 174.745 174.900 -0.787 0.000 0.983 111 G CA 0.473 44.626 45.100 -1.580 0.000 0.676 111 G HN 0.539 nan 8.290 nan 0.000 0.528 112 S N -0.451 115.051 115.700 -0.330 0.000 2.532 112 S HA 0.531 5.001 4.470 0.000 0.000 0.318 112 S C 1.498 176.272 174.600 0.290 0.000 1.083 112 S CA 0.080 58.327 58.200 0.077 0.000 1.131 112 S CB 1.283 64.529 63.200 0.077 0.000 0.973 112 S HN 0.557 nan 8.310 nan 0.000 0.468 113 V N 4.912 124.972 119.914 0.244 0.000 2.490 113 V HA -0.112 4.008 4.120 0.000 0.000 0.250 113 V C 2.553 178.522 176.094 -0.208 0.000 1.061 113 V CA 2.297 64.539 62.300 -0.097 0.000 1.064 113 V CB -0.944 30.538 31.823 -0.567 0.000 0.670 113 V HN 0.832 nan 8.190 nan 0.000 0.461 114 T N 0.037 114.543 114.554 -0.082 0.000 2.720 114 T HA -0.238 4.112 4.350 0.000 0.000 0.268 114 T C 1.915 176.687 174.700 0.119 0.000 1.037 114 T CA 1.946 64.060 62.100 0.023 0.000 1.144 114 T CB -0.434 68.492 68.868 0.097 0.000 0.864 114 T HN 0.590 nan 8.240 nan 0.000 0.444 115 N N 0.346 119.139 118.700 0.156 0.000 2.216 115 N HA -0.041 4.699 4.740 0.000 0.000 0.183 115 N C 2.119 177.797 175.510 0.279 0.000 1.017 115 N CA 0.851 54.016 53.050 0.191 0.000 0.861 115 N CB -0.185 38.416 38.487 0.190 0.000 0.986 115 N HN 0.374 nan 8.380 nan 0.000 0.428 116 M N -0.079 119.734 119.600 0.356 0.000 2.065 116 M HA -0.196 4.284 4.480 0.000 0.000 0.259 116 M C 1.592 178.077 176.300 0.309 0.000 1.069 116 M CA 1.663 57.187 55.300 0.374 0.000 1.110 116 M CB -0.203 32.540 32.600 0.239 0.000 1.328 116 M HN 0.048 nan 8.290 nan 0.000 0.405 117 F N 0.469 120.418 119.950 -0.003 0.000 2.134 117 F HA -0.190 4.337 4.527 0.000 0.000 0.299 117 F C 2.578 178.404 175.800 0.042 0.000 1.097 117 F CA 1.817 59.813 58.000 -0.006 0.000 1.264 117 F CB -1.387 37.589 39.000 -0.039 0.000 1.001 117 F HN 0.193 nan 8.300 nan 0.000 0.479 118 T N -1.193 113.504 114.554 0.239 0.000 2.759 118 T HA -0.188 4.163 4.350 0.000 0.000 0.269 118 T C 2.367 177.125 174.700 0.096 0.000 1.042 118 T CA 1.720 63.910 62.100 0.150 0.000 1.140 118 T CB -0.406 68.535 68.868 0.122 0.000 0.864 118 T HN 0.159 nan 8.240 nan 0.000 0.455 119 S N 0.552 116.297 115.700 0.075 0.000 2.335 119 S HA 0.122 4.592 4.470 0.000 0.000 0.217 119 S C 2.031 176.635 174.600 0.007 0.000 1.032 119 S CA 0.716 58.913 58.200 -0.004 0.000 0.985 119 S CB -0.254 62.878 63.200 -0.115 0.000 0.896 119 S HN 0.394 nan 8.310 nan 0.000 0.445 120 I N 1.444 122.007 120.570 -0.012 0.000 2.439 120 I HA -0.052 4.118 4.170 0.000 0.000 0.251 120 I C 1.588 177.830 176.117 0.208 0.000 1.139 120 I CA 0.898 62.210 61.300 0.020 0.000 1.438 120 I CB -0.006 37.918 38.000 -0.126 0.000 1.085 120 I HN 0.254 nan 8.210 nan 0.000 0.427 121 V N -2.968 117.011 119.914 0.109 0.000 3.253 121 V HA 0.471 4.591 4.120 0.000 0.000 0.320 121 V C 1.589 177.781 176.094 0.165 0.000 1.442 121 V CA 0.294 62.710 62.300 0.193 0.000 1.097 121 V CB -0.374 31.354 31.823 -0.159 0.000 1.008 121 V HN 0.219 nan 8.190 nan 0.000 0.463 122 G N 1.868 110.758 108.800 0.151 0.000 2.464 122 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 122 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 122 G C 1.190 176.184 174.900 0.157 0.000 1.218 122 G CA 1.324 46.502 45.100 0.129 0.000 0.794 122 G HN 0.550 nan 8.290 nan 0.000 0.542 123 N N -0.231 118.574 118.700 0.175 0.000 2.332 123 N HA 0.012 4.752 4.740 0.000 0.000 0.190 123 N C 2.299 177.975 175.510 0.278 0.000 1.117 123 N CA 0.902 54.078 53.050 0.210 0.000 0.883 123 N CB 0.392 38.999 38.487 0.201 0.000 1.089 123 N HN 0.302 nan 8.380 nan 0.000 0.480 124 V N -1.188 118.832 119.914 0.178 0.000 2.515 124 V HA -0.060 4.060 4.120 0.000 0.000 0.250 124 V C 1.741 177.841 176.094 0.009 0.000 1.058 124 V CA 1.234 63.500 62.300 -0.056 0.000 1.064 124 V CB -1.225 30.350 31.823 -0.414 0.000 0.675 124 V HN -0.085 nan 8.190 nan 0.000 0.461 125 F N 2.581 122.561 119.950 0.050 0.000 2.408 125 F HA 0.192 4.719 4.527 0.000 0.000 0.300 125 F C 2.320 178.233 175.800 0.189 0.000 1.090 125 F CA 1.332 59.394 58.000 0.103 0.000 1.427 125 F CB -0.755 38.293 39.000 0.081 0.000 1.070 125 F HN 0.350 nan 8.300 nan 0.000 0.549 126 G N -1.846 107.151 108.800 0.329 0.000 3.126 126 G HA2 0.020 3.980 3.960 0.000 0.000 0.224 126 G HA3 0.020 3.980 3.960 0.000 0.000 0.224 126 G C 0.192 175.191 174.900 0.166 0.000 1.142 126 G CA -0.260 44.972 45.100 0.221 0.000 0.759 126 G HN 0.022 nan 8.290 nan 0.000 0.550 127 F N 1.574 121.525 119.950 0.000 0.000 2.608 127 F HA 0.149 4.676 4.527 0.000 0.000 0.380 127 F C 1.805 177.592 175.800 -0.021 0.000 1.083 127 F CA 0.252 58.234 58.000 -0.030 0.000 1.266 127 F CB 0.974 39.924 39.000 -0.084 0.000 1.076 127 F HN -0.042 nan 8.300 nan 0.000 0.574 128 K N 2.867 123.231 120.400 -0.060 0.000 2.103 128 K HA -0.188 4.132 4.320 0.000 0.000 0.207 128 K C 1.992 178.621 176.600 0.048 0.000 1.048 128 K CA 1.380 57.653 56.287 -0.023 0.000 0.930 128 K CB -0.173 32.275 32.500 -0.086 0.000 0.716 128 K HN 0.727 nan 8.250 nan 0.000 0.444 129 A N 1.024 123.916 122.820 0.120 0.000 2.172 129 A HA -0.012 4.308 4.320 0.000 0.000 0.216 129 A C 0.659 178.288 177.584 0.074 0.000 1.154 129 A CA 0.666 52.772 52.037 0.114 0.000 0.701 129 A CB -0.490 18.617 19.000 0.178 0.000 0.789 129 A HN 0.224 nan 8.150 nan 0.000 0.465 130 L N -5.385 115.886 121.223 0.081 0.000 2.354 130 L HA 0.655 4.996 4.340 0.000 0.000 0.269 130 L C 0.597 177.498 176.870 0.052 0.000 1.005 130 L CA -0.791 54.071 54.840 0.037 0.000 0.819 130 L CB 1.429 43.476 42.059 -0.020 0.000 1.311 130 L HN -0.022 nan 8.230 nan 0.000 0.423 131 R N 1.337 121.866 120.500 0.048 0.000 2.189 131 R HA 0.655 4.995 4.340 0.000 0.000 0.203 131 R C 0.007 176.353 176.300 0.076 0.000 1.012 131 R CA 0.685 56.815 56.100 0.049 0.000 1.015 131 R CB 0.390 30.714 30.300 0.040 0.000 0.938 131 R HN 0.840 nan 8.270 nan 0.000 0.472 132 A N 0.749 123.640 122.820 0.119 0.000 2.605 132 A HA 0.590 4.910 4.320 0.000 0.000 0.294 132 A C -2.090 175.598 177.584 0.173 0.000 1.062 132 A CA -0.644 51.549 52.037 0.260 0.000 0.682 132 A CB 1.624 20.750 19.000 0.211 0.000 1.278 132 A HN 0.039 nan 8.150 nan 0.000 0.410 133 L N 0.756 122.096 121.223 0.195 0.000 2.513 133 L HA 0.796 5.136 4.340 0.000 0.000 0.261 133 L C -0.752 176.073 176.870 -0.075 0.000 0.945 133 L CA -0.119 54.633 54.840 -0.147 0.000 0.848 133 L CB 1.970 43.656 42.059 -0.621 0.000 1.334 133 L HN 0.813 nan 8.230 nan 0.000 0.407 134 R N 3.911 124.447 120.500 0.061 0.000 2.533 134 R HA 0.508 4.848 4.340 0.000 0.000 0.288 134 R C -1.853 174.548 176.300 0.168 0.000 1.039 134 R CA -0.885 55.322 56.100 0.179 0.000 0.909 134 R CB 1.839 32.206 30.300 0.112 0.000 1.195 134 R HN 0.661 nan 8.270 nan 0.000 0.438 135 L N 4.509 125.857 121.223 0.209 0.000 2.278 135 L HA 0.234 4.574 4.340 0.000 0.000 0.287 135 L C 0.846 177.625 176.870 -0.153 0.000 1.072 135 L CA 0.598 55.362 54.840 -0.127 0.000 0.819 135 L CB 0.963 42.938 42.059 -0.140 0.000 1.176 135 L HN 0.654 nan 8.230 nan 0.000 0.435 136 E N 2.278 122.287 120.200 -0.319 0.000 2.166 136 E HA 0.113 4.463 4.350 0.000 0.000 0.192 136 E C -0.275 176.114 176.600 -0.353 0.000 0.967 136 E CA 0.468 56.649 56.400 -0.365 0.000 0.840 136 E CB 0.470 29.693 29.700 -0.795 0.000 0.795 136 E HN 0.679 nan 8.360 nan 0.000 0.470 137 D N -0.940 119.248 120.400 -0.354 0.000 2.623 137 D HA 0.394 5.034 4.640 0.000 0.000 0.241 137 D C -1.437 174.890 176.300 0.045 0.000 1.241 137 D CA -0.454 53.497 54.000 -0.082 0.000 0.788 137 D CB 1.569 42.381 40.800 0.021 0.000 1.413 137 D HN -0.150 nan 8.370 nan 0.000 0.429 138 L N 1.445 122.695 121.223 0.046 0.000 2.386 138 L HA 0.518 4.858 4.340 0.000 0.000 0.271 138 L C -0.101 176.619 176.870 -0.250 0.000 0.993 138 L CA -0.922 53.842 54.840 -0.126 0.000 0.819 138 L CB 2.197 44.155 42.059 -0.168 0.000 1.294 138 L HN 0.160 nan 8.230 nan 0.000 0.414 139 R N 4.307 124.426 120.500 -0.634 0.000 2.215 139 R HA 0.365 4.705 4.340 0.000 0.000 0.337 139 R C -0.901 175.164 176.300 -0.391 0.000 1.010 139 R CA -0.670 55.093 56.100 -0.562 0.000 0.871 139 R CB 0.433 30.226 30.300 -0.845 0.000 1.134 139 R HN 0.434 nan 8.270 nan 0.000 0.477 140 I N 7.564 127.919 120.570 -0.358 0.000 2.322 140 I HA 0.251 4.421 4.170 0.000 0.000 0.292 140 I C -1.928 174.032 176.117 -0.262 0.000 1.060 140 I CA -2.700 58.427 61.300 -0.288 0.000 1.309 140 I CB 0.817 38.616 38.000 -0.334 0.000 1.415 140 I HN 0.244 nan 8.210 nan 0.000 0.492 141 P HA 0.246 nan 4.420 nan 0.000 0.274 141 P C -2.245 175.033 177.300 -0.038 0.000 1.231 141 P CA -1.560 61.484 63.100 -0.095 0.000 0.790 141 P CB 0.450 32.125 31.700 -0.042 0.000 0.951 142 P HA -0.227 nan 4.420 nan 0.000 0.217 142 P C 1.490 178.828 177.300 0.064 0.000 1.151 142 P CA 2.298 65.408 63.100 0.018 0.000 0.849 142 P CB -0.503 31.215 31.700 0.030 0.000 0.787 143 A N -2.015 120.849 122.820 0.074 0.000 1.972 143 A HA -0.228 4.092 4.320 0.000 0.000 0.219 143 A C 2.254 179.946 177.584 0.180 0.000 1.169 143 A CA 1.394 53.493 52.037 0.104 0.000 0.635 143 A CB -1.712 17.342 19.000 0.090 0.000 0.810 143 A HN 0.147 nan 8.150 nan 0.000 0.446 144 Y N 0.208 120.533 120.300 0.042 0.000 2.243 144 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 144 Y C 2.414 178.448 175.900 0.223 0.000 1.124 144 Y CA 1.130 59.289 58.100 0.100 0.000 1.159 144 Y CB -0.390 38.089 38.460 0.032 0.000 1.008 144 Y HN 0.056 nan 8.280 nan 0.000 0.527 145 V N 0.810 120.802 119.914 0.130 0.000 2.324 145 V HA -0.352 3.768 4.120 0.000 0.000 0.250 145 V C 2.312 178.510 176.094 0.172 0.000 1.060 145 V CA 2.190 64.553 62.300 0.105 0.000 1.042 145 V CB -0.557 31.307 31.823 0.067 0.000 0.650 145 V HN 0.268 nan 8.190 nan 0.000 0.450 146 K N 0.490 120.958 120.400 0.113 0.000 2.360 146 K HA -0.111 4.209 4.320 0.000 0.000 0.201 146 K C 2.087 178.709 176.600 0.037 0.000 1.046 146 K CA 1.622 57.958 56.287 0.081 0.000 0.945 146 K CB -0.803 31.735 32.500 0.062 0.000 0.750 146 K HN 0.768 nan 8.250 nan 0.000 0.464 147 T N -2.017 112.526 114.554 -0.018 0.000 3.148 147 T HA 0.067 4.417 4.350 0.000 0.000 0.253 147 T C 0.515 175.001 174.700 -0.357 0.000 1.134 147 T CA -0.127 61.853 62.100 -0.200 0.000 1.051 147 T CB -0.245 68.437 68.868 -0.311 0.000 0.959 147 T HN -0.160 nan 8.240 nan 0.000 0.525 148 F N 0.352 120.208 119.950 -0.158 0.000 2.422 148 F HA 0.525 5.052 4.527 0.000 0.000 0.333 148 F C 1.340 177.093 175.800 -0.079 0.000 1.095 148 F CA -1.295 56.626 58.000 -0.131 0.000 1.038 148 F CB 1.622 40.534 39.000 -0.147 0.000 1.156 148 F HN -0.265 nan 8.300 nan 0.000 0.483 149 V N 2.132 122.094 119.914 0.081 0.000 2.427 149 V HA 0.014 4.134 4.120 0.000 0.000 0.248 149 V C 1.352 177.467 176.094 0.034 0.000 1.051 149 V CA 1.390 63.708 62.300 0.030 0.000 1.048 149 V CB -1.359 30.461 31.823 -0.006 0.000 0.666 149 V HN 1.148 nan 8.190 nan 0.000 0.456 153 H N -0.704 118.344 119.070 -0.037 0.000 1.955 153 H HA 0.482 5.038 4.556 0.000 0.000 0.196 153 H C 1.006 176.324 175.328 -0.017 0.000 0.891 153 H CA 1.146 57.181 56.048 -0.020 0.000 1.001 153 H CB 0.460 30.214 29.762 -0.014 0.000 1.195 153 H HN 0.284 nan 8.280 nan 0.000 0.384 154 G N 1.396 110.251 108.800 0.091 0.000 2.730 154 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 154 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 154 G C 0.907 175.849 174.900 0.070 0.000 1.343 154 G CA -0.059 45.064 45.100 0.038 0.000 0.826 154 G HN 0.215 nan 8.290 nan 0.000 0.582 155 I N 0.311 120.909 120.570 0.045 0.000 2.091 155 I HA -0.350 3.820 4.170 0.000 0.000 0.240 155 I C 2.986 179.149 176.117 0.076 0.000 1.046 155 I CA 2.661 63.996 61.300 0.058 0.000 1.306 155 I CB -0.507 37.515 38.000 0.036 0.000 1.018 155 I HN 0.687 nan 8.210 nan 0.000 0.404 156 Q N 0.378 120.223 119.800 0.076 0.000 2.030 156 Q HA -0.154 4.187 4.340 0.000 0.000 0.204 156 Q C 2.304 178.367 176.000 0.106 0.000 0.986 156 Q CA 1.718 57.579 55.803 0.098 0.000 0.843 156 Q CB -0.555 28.233 28.738 0.084 0.000 0.904 156 Q HN 0.374 nan 8.270 nan 0.000 0.420 157 V N 0.873 120.845 119.914 0.097 0.000 2.407 157 V HA -0.266 3.854 4.120 0.000 0.000 0.248 157 V C 2.193 178.327 176.094 0.067 0.000 1.055 157 V CA 2.003 64.362 62.300 0.098 0.000 1.049 157 V CB -0.570 31.334 31.823 0.135 0.000 0.662 157 V HN 0.443 nan 8.190 nan 0.000 0.455 158 E N 0.296 120.540 120.200 0.073 0.000 2.051 158 E HA -0.246 4.104 4.350 0.000 0.000 0.192 158 E C 2.498 179.114 176.600 0.027 0.000 0.991 158 E CA 1.355 57.786 56.400 0.052 0.000 0.799 158 E CB -0.045 29.721 29.700 0.110 0.000 0.748 158 E HN 0.526 nan 8.360 nan 0.000 0.449 159 R N 0.360 120.871 120.500 0.018 0.000 2.081 159 R HA -0.131 4.209 4.340 0.000 0.000 0.235 159 R C 2.030 178.220 176.300 -0.183 0.000 1.131 159 R CA 1.558 57.586 56.100 -0.120 0.000 0.960 159 R CB -0.153 30.118 30.300 -0.049 0.000 0.856 159 R HN 0.246 nan 8.270 nan 0.000 0.436 160 D N 0.490 120.918 120.400 0.046 0.000 2.117 160 D HA -0.125 4.515 4.640 0.000 0.000 0.197 160 D C 1.691 178.016 176.300 0.043 0.000 0.987 160 D CA 1.229 55.306 54.000 0.130 0.000 0.829 160 D CB -0.020 40.876 40.800 0.160 0.000 0.961 160 D HN 0.196 nan 8.370 nan 0.000 0.460 161 K N 0.112 120.513 120.400 0.003 0.000 2.057 161 K HA -0.009 4.311 4.320 0.000 0.000 0.206 161 K C 2.145 178.735 176.600 -0.018 0.000 1.050 161 K CA 0.654 56.933 56.287 -0.013 0.000 0.935 161 K CB -0.052 32.413 32.500 -0.058 0.000 0.715 161 K HN 0.148 nan 8.250 nan 0.000 0.439 162 L N 0.278 121.475 121.223 -0.043 0.000 2.492 162 L HA 0.018 4.358 4.340 0.000 0.000 0.223 162 L C 0.596 177.392 176.870 -0.122 0.000 1.132 162 L CA 0.079 54.887 54.840 -0.053 0.000 0.850 162 L CB -0.435 41.611 42.059 -0.022 0.000 0.966 162 L HN 0.379 nan 8.230 nan 0.000 0.454 163 N N 1.217 119.797 118.700 -0.200 0.000 2.783 163 N HA -0.173 4.567 4.740 0.000 0.000 0.247 163 N C -0.503 174.758 175.510 -0.415 0.000 1.089 163 N CA 0.408 53.323 53.050 -0.226 0.000 0.690 163 N CB -0.406 38.071 38.487 -0.017 0.000 0.991 163 N HN 0.379 nan 8.380 nan 0.000 0.552 164 K N 1.442 121.407 120.400 -0.725 0.000 2.450 164 K HA 0.394 4.714 4.320 0.000 0.000 0.257 164 K C -1.464 174.761 176.600 -0.624 0.000 0.953 164 K CA -0.331 55.663 56.287 -0.488 0.000 0.844 164 K CB 1.030 33.370 32.500 -0.266 0.000 1.103 164 K HN 0.106 nan 8.250 nan 0.000 0.429 165 Y N -0.430 119.876 120.300 0.010 0.000 2.524 165 Y HA 0.442 4.992 4.550 0.000 0.000 0.347 165 Y C 1.034 176.940 175.900 0.010 0.000 1.005 165 Y CA -0.761 57.347 58.100 0.014 0.000 1.025 165 Y CB 2.561 41.029 38.460 0.014 0.000 1.275 165 Y HN 0.751 nan 8.280 nan 0.000 0.460 166 G N 1.536 110.446 108.800 0.184 0.000 2.175 166 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 166 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 166 G C -0.194 174.748 174.900 0.069 0.000 0.982 166 G CA 0.193 45.359 45.100 0.109 0.000 0.641 166 G HN 0.865 nan 8.290 nan 0.000 0.527 167 R N -1.143 119.393 120.500 0.059 0.000 2.752 167 R HA 0.665 5.005 4.340 0.000 0.000 0.271 167 R C 0.447 176.768 176.300 0.035 0.000 1.026 167 R CA -0.543 55.582 56.100 0.042 0.000 0.901 167 R CB 0.233 30.550 30.300 0.027 0.000 1.243 167 R HN 0.926 nan 8.270 nan 0.000 0.463 168 G N 1.338 110.161 108.800 0.039 0.000 2.559 168 G HA2 0.285 4.245 3.960 0.000 0.000 0.235 168 G HA3 0.285 4.245 3.960 0.000 0.000 0.235 168 G C -0.083 174.829 174.900 0.019 0.000 1.266 168 G CA -0.712 44.406 45.100 0.031 0.000 0.847 168 G HN 0.376 nan 8.290 nan 0.000 0.583 169 L N 0.440 121.673 121.223 0.017 0.000 2.418 169 L HA 0.402 4.742 4.340 0.000 0.000 0.265 169 L C 0.307 177.214 176.870 0.063 0.000 1.143 169 L CA -0.466 54.390 54.840 0.026 0.000 0.809 169 L CB 0.975 43.100 42.059 0.111 0.000 1.124 169 L HN 0.230 nan 8.230 nan 0.000 0.456 170 L N 1.456 122.705 121.223 0.042 0.000 2.333 170 L HA 0.688 5.028 4.340 0.000 0.000 0.280 170 L C 0.233 177.178 176.870 0.124 0.000 1.004 170 L CA -0.248 54.655 54.840 0.105 0.000 0.820 170 L CB 1.801 43.896 42.059 0.061 0.000 1.247 170 L HN 0.733 nan 8.230 nan 0.000 0.416 171 G N 1.050 109.954 108.800 0.173 0.000 3.015 171 G HA2 0.654 4.614 3.960 0.000 0.000 0.281 171 G HA3 0.654 4.614 3.960 0.000 0.000 0.281 171 G C -1.808 173.148 174.900 0.093 0.000 1.386 171 G CA -0.518 44.658 45.100 0.127 0.000 0.959 171 G HN 0.713 nan 8.290 nan 0.000 0.522 172 C N -0.252 119.047 119.300 -0.002 0.000 3.178 172 C HA 0.621 5.081 4.460 0.000 0.000 0.428 172 C C -0.335 174.625 174.990 -0.049 0.000 0.967 172 C CA -0.510 58.518 59.018 0.017 0.000 1.205 172 C CB 0.488 28.259 27.740 0.052 0.000 1.584 172 C HN 0.870 nan 8.230 nan 0.000 0.591 173 T N 7.084 121.630 114.554 -0.013 0.000 2.794 173 T HA 0.387 4.738 4.350 0.000 0.000 0.296 173 T C 0.648 175.345 174.700 -0.004 0.000 0.949 173 T CA -0.238 61.860 62.100 -0.004 0.000 1.101 173 T CB 0.300 69.197 68.868 0.048 0.000 0.905 173 T HN 0.603 nan 8.240 nan 0.000 0.516 174 I N 4.015 124.563 120.570 -0.036 0.000 2.710 174 I HA 0.149 4.319 4.170 0.000 0.000 0.286 174 I C 0.703 176.799 176.117 -0.034 0.000 1.181 174 I CA 0.318 61.540 61.300 -0.129 0.000 1.430 174 I CB -0.250 37.446 38.000 -0.507 0.000 1.367 174 I HN 0.466 nan 8.210 nan 0.000 0.577 175 K N 6.312 126.693 120.400 -0.032 0.000 2.482 175 K HA 0.564 4.885 4.320 0.000 0.000 0.257 175 K C -2.462 174.143 176.600 0.009 0.000 0.969 175 K CA -1.678 54.621 56.287 0.020 0.000 0.842 175 K CB 1.418 33.942 32.500 0.039 0.000 1.359 175 K HN 0.254 nan 8.250 nan 0.000 0.441 176 P HA 0.118 nan 4.420 nan 0.000 0.269 176 P C 0.315 177.646 177.300 0.051 0.000 1.217 176 P CA -0.101 63.013 63.100 0.025 0.000 0.783 176 P CB 0.778 32.474 31.700 -0.006 0.000 0.898 177 K N 0.278 120.707 120.400 0.049 0.000 2.034 177 K HA -0.098 4.222 4.320 0.000 0.000 0.214 177 K C 0.760 177.425 176.600 0.109 0.000 1.051 177 K CA 1.290 57.627 56.287 0.082 0.000 0.931 177 K CB -0.307 32.225 32.500 0.053 0.000 0.715 177 K HN 0.393 nan 8.250 nan 0.000 0.446 178 L N -2.005 119.215 121.223 -0.005 0.000 2.333 178 L HA 0.426 4.766 4.340 0.000 0.000 0.263 178 L C 0.698 177.269 176.870 -0.499 0.000 1.014 178 L CA -0.367 54.370 54.840 -0.171 0.000 0.820 178 L CB 2.263 44.248 42.059 -0.123 0.000 1.352 178 L HN 0.474 nan 8.230 nan 0.000 0.421 179 G N 1.263 109.304 108.800 -1.266 0.000 2.231 179 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 179 G HA3 -0.173 3.787 3.960 0.000 0.000 0.206 179 G C -0.224 174.491 174.900 -0.309 0.000 0.996 179 G CA -0.575 43.980 45.100 -0.910 0.000 0.645 179 G HN 0.316 nan 8.290 nan 0.000 0.498 180 L N 2.391 123.601 121.223 -0.021 0.000 2.375 180 L HA 0.582 4.922 4.340 0.000 0.000 0.271 180 L C 1.483 178.558 176.870 0.343 0.000 1.107 180 L CA -0.121 54.833 54.840 0.191 0.000 0.806 180 L CB 1.485 43.712 42.059 0.279 0.000 1.146 180 L HN 0.439 nan 8.230 nan 0.000 0.447 181 S N 1.523 117.368 115.700 0.242 0.000 2.624 181 S HA 0.310 4.780 4.470 0.000 0.000 0.263 181 S C 1.061 175.785 174.600 0.206 0.000 1.287 181 S CA -0.132 58.197 58.200 0.215 0.000 0.990 181 S CB 1.498 64.772 63.200 0.122 0.000 0.950 181 S HN 0.700 nan 8.310 nan 0.000 0.561 182 A N 1.335 124.260 122.820 0.174 0.000 1.902 182 A HA -0.106 4.214 4.320 0.000 0.000 0.217 182 A C 2.105 179.734 177.584 0.074 0.000 1.181 182 A CA 2.085 54.260 52.037 0.231 0.000 0.623 182 A CB -1.092 18.131 19.000 0.371 0.000 0.818 182 A HN 0.930 nan 8.150 nan 0.000 0.443 183 K N 0.248 120.482 120.400 -0.276 0.000 2.057 183 K HA -0.109 4.211 4.320 0.000 0.000 0.206 183 K C 1.634 178.064 176.600 -0.284 0.000 1.050 183 K CA 1.822 57.646 56.287 -0.771 0.000 0.935 183 K CB -0.291 31.787 32.500 -0.704 0.000 0.715 183 K HN 0.420 nan 8.250 nan 0.000 0.439 184 N N -0.422 118.230 118.700 -0.080 0.000 2.244 184 N HA -0.145 4.595 4.740 0.000 0.000 0.183 184 N C 1.529 177.074 175.510 0.058 0.000 1.016 184 N CA 1.012 54.062 53.050 -0.000 0.000 0.866 184 N CB -0.348 38.160 38.487 0.036 0.000 0.980 184 N HN 0.242 nan 8.380 nan 0.000 0.430 185 Y N 1.411 121.715 120.300 0.007 0.000 2.097 185 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 185 Y C 2.479 178.389 175.900 0.017 0.000 1.152 185 Y CA 1.942 60.069 58.100 0.045 0.000 1.136 185 Y CB -0.679 37.837 38.460 0.093 0.000 0.975 185 Y HN 0.070 nan 8.280 nan 0.000 0.498 186 G N -0.616 108.282 108.800 0.162 0.000 2.418 186 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 186 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 186 G C 1.741 176.682 174.900 0.069 0.000 1.158 186 G CA 0.898 46.057 45.100 0.099 0.000 0.771 186 G HN 0.348 nan 8.290 nan 0.000 0.545 187 R N 0.637 121.151 120.500 0.023 0.000 2.094 187 R HA -0.115 4.225 4.340 0.000 0.000 0.239 187 R C 2.819 179.160 176.300 0.067 0.000 1.137 187 R CA 1.894 58.032 56.100 0.064 0.000 0.943 187 R CB -0.519 29.786 30.300 0.009 0.000 0.850 187 R HN 0.281 nan 8.270 nan 0.000 0.433 188 A N 0.150 122.967 122.820 -0.005 0.000 1.908 188 A HA -0.112 4.208 4.320 0.000 0.000 0.218 188 A C 2.321 179.881 177.584 -0.040 0.000 1.181 188 A CA 1.692 53.699 52.037 -0.049 0.000 0.627 188 A CB -0.556 18.369 19.000 -0.124 0.000 0.818 188 A HN 0.268 nan 8.150 nan 0.000 0.445 189 V N -1.204 118.699 119.914 -0.017 0.000 2.295 189 V HA -0.267 3.853 4.120 0.000 0.000 0.246 189 V C 2.390 178.521 176.094 0.062 0.000 1.049 189 V CA 2.134 64.448 62.300 0.024 0.000 1.024 189 V CB -0.974 30.860 31.823 0.019 0.000 0.648 189 V HN 0.763 nan 8.190 nan 0.000 0.447 190 Y N 1.439 121.729 120.300 -0.016 0.000 2.181 190 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 190 Y C 2.515 178.409 175.900 -0.009 0.000 1.146 190 Y CA 1.841 59.937 58.100 -0.007 0.000 1.164 190 Y CB -0.339 38.121 38.460 0.000 0.000 0.982 190 Y HN 0.286 nan 8.280 nan 0.000 0.515 191 E N -0.347 119.638 120.200 -0.358 0.000 2.077 191 E HA -0.206 4.144 4.350 0.000 0.000 0.193 191 E C 2.506 178.949 176.600 -0.261 0.000 0.989 191 E CA 1.405 57.554 56.400 -0.420 0.000 0.800 191 E CB -0.955 28.620 29.700 -0.207 0.000 0.746 191 E HN 0.545 nan 8.360 nan 0.000 0.452 192 C N 0.844 120.058 119.300 -0.144 0.000 2.413 192 C HA -0.115 4.345 4.460 0.000 0.000 0.277 192 C C 2.895 177.827 174.990 -0.097 0.000 1.228 192 C CA 0.544 59.506 59.018 -0.094 0.000 1.731 192 C CB -1.173 26.540 27.740 -0.045 0.000 2.042 192 C HN 0.360 nan 8.230 nan 0.000 0.468 193 L N 1.022 122.196 121.223 -0.081 0.000 2.093 193 L HA -0.134 4.207 4.340 0.000 0.000 0.208 193 L C 2.851 179.673 176.870 -0.080 0.000 1.085 193 L CA 1.669 56.477 54.840 -0.054 0.000 0.755 193 L CB -0.701 41.361 42.059 0.006 0.000 0.904 193 L HN 0.484 nan 8.230 nan 0.000 0.435 194 R N 0.309 120.716 120.500 -0.154 0.000 2.235 194 R HA -0.029 4.311 4.340 0.000 0.000 0.213 194 R C 1.871 178.098 176.300 -0.122 0.000 1.059 194 R CA 1.144 57.157 56.100 -0.145 0.000 0.997 194 R CB -0.569 29.552 30.300 -0.298 0.000 0.884 194 R HN 0.228 nan 8.270 nan 0.000 0.462 195 G N -0.467 108.254 108.800 -0.132 0.000 2.777 195 G HA2 0.247 4.208 3.960 0.000 0.000 0.211 195 G HA3 0.247 4.208 3.960 0.000 0.000 0.211 195 G C 0.900 175.751 174.900 -0.082 0.000 1.149 195 G CA 0.302 45.337 45.100 -0.109 0.000 0.785 195 G HN 0.559 nan 8.290 nan 0.000 0.536 196 G N -0.791 107.964 108.800 -0.075 0.000 2.370 196 G HA2 -0.139 3.821 3.960 0.000 0.000 0.174 196 G HA3 -0.139 3.821 3.960 0.000 0.000 0.174 196 G C 0.238 175.095 174.900 -0.072 0.000 1.002 196 G CA -0.375 44.687 45.100 -0.064 0.000 0.730 196 G HN 0.309 nan 8.290 nan 0.000 0.497 197 L N 1.299 122.478 121.223 -0.073 0.000 2.436 197 L HA 0.388 4.728 4.340 0.000 0.000 0.265 197 L C 1.075 177.869 176.870 -0.127 0.000 1.168 197 L CA -0.683 54.114 54.840 -0.071 0.000 0.815 197 L CB 0.571 42.609 42.059 -0.035 0.000 1.109 197 L HN -0.015 nan 8.230 nan 0.000 0.462 198 D N 0.959 121.229 120.400 -0.215 0.000 2.183 198 D HA 0.040 4.680 4.640 0.000 0.000 0.205 198 D C -0.140 175.830 176.300 -0.550 0.000 0.962 198 D CA 1.522 55.238 54.000 -0.473 0.000 0.849 198 D CB 0.301 40.649 40.800 -0.754 0.000 0.978 198 D HN 0.133 nan 8.370 nan 0.000 0.488 199 F N 0.264 120.179 119.950 -0.059 0.000 2.565 199 F HA 0.289 4.816 4.527 0.000 0.000 0.313 199 F C 0.626 176.266 175.800 -0.266 0.000 1.091 199 F CA -1.115 56.778 58.000 -0.179 0.000 0.915 199 F CB 1.798 40.645 39.000 -0.256 0.000 1.208 199 F HN -0.328 nan 8.300 nan 0.000 0.453 203 D N 1.116 121.637 120.400 0.203 0.000 2.378 203 D HA -0.030 4.610 4.640 0.000 0.000 0.238 203 D C 1.536 177.824 176.300 -0.020 0.000 1.180 203 D CA 0.089 54.141 54.000 0.087 0.000 0.895 203 D CB 1.016 41.882 40.800 0.111 0.000 1.192 203 D HN 0.422 nan 8.370 nan 0.000 0.438 204 E N 2.166 122.236 120.200 -0.216 0.000 2.160 204 E HA -0.255 4.095 4.350 0.000 0.000 0.195 204 E C 0.686 177.178 176.600 -0.181 0.000 0.991 204 E CA 1.221 57.371 56.400 -0.416 0.000 0.810 204 E CB -0.356 28.699 29.700 -1.075 0.000 0.742 204 E HN 0.489 nan 8.360 nan 0.000 0.466 205 N N 0.866 119.516 118.700 -0.083 0.000 2.280 205 N HA 0.018 4.758 4.740 0.000 0.000 0.192 205 N C 0.016 175.558 175.510 0.053 0.000 1.109 205 N CA -0.139 52.901 53.050 -0.017 0.000 0.855 205 N CB 0.184 38.672 38.487 0.002 0.000 0.974 205 N HN -0.061 nan 8.380 nan 0.000 0.482 206 V N 1.966 121.926 119.914 0.077 0.000 2.397 206 V HA 0.152 4.272 4.120 0.000 0.000 0.262 206 V C 0.266 176.403 176.094 0.071 0.000 1.047 206 V CA -0.037 62.332 62.300 0.115 0.000 1.003 206 V CB -0.542 31.365 31.823 0.141 0.000 1.037 206 V HN 0.321 nan 8.190 nan 0.000 0.480 207 N N 2.654 121.379 118.700 0.042 0.000 3.189 207 N HA 0.243 4.983 4.740 0.000 0.000 0.204 207 N C -0.158 175.374 175.510 0.035 0.000 1.231 207 N CA -0.280 52.787 53.050 0.028 0.000 1.130 207 N CB 0.542 39.024 38.487 -0.009 0.000 1.393 207 N HN 0.507 nan 8.380 nan 0.000 0.540 208 S N 0.112 115.809 115.700 -0.005 0.000 2.668 208 S HA 0.470 4.940 4.470 0.000 0.000 0.277 208 S C -1.876 172.650 174.600 -0.123 0.000 1.170 208 S CA -0.410 57.787 58.200 -0.005 0.000 0.994 208 S CB 1.268 64.576 63.200 0.179 0.000 1.051 208 S HN 0.252 nan 8.310 nan 0.000 0.484 209 Q N 3.279 122.897 119.800 -0.303 0.000 2.511 209 Q HA 0.468 4.808 4.340 0.000 0.000 0.289 209 Q C -2.104 173.640 176.000 -0.426 0.000 1.021 209 Q CA -1.770 53.793 55.803 -0.400 0.000 0.785 209 Q CB 1.891 30.216 28.738 -0.689 0.000 1.472 209 Q HN 0.277 nan 8.270 nan 0.000 0.411 210 P HA -0.231 nan 4.420 nan 0.000 0.217 210 P C 0.737 177.974 177.300 -0.105 0.000 1.158 210 P CA 1.629 64.661 63.100 -0.113 0.000 0.887 210 P CB -0.026 31.679 31.700 0.008 0.000 0.792 211 F N -2.260 117.703 119.950 0.022 0.000 2.293 211 F HA 0.147 4.674 4.527 0.000 0.000 0.300 211 F C 1.118 176.935 175.800 0.029 0.000 1.086 211 F CA 0.408 58.425 58.000 0.028 0.000 1.375 211 F CB -0.727 38.295 39.000 0.037 0.000 1.045 211 F HN -0.148 nan 8.300 nan 0.000 0.516 212 M N 1.297 120.600 119.600 -0.494 0.000 2.272 212 M HA 0.347 4.827 4.480 0.000 0.000 0.240 212 M C -1.323 174.808 176.300 -0.282 0.000 0.991 212 M CA -0.568 54.586 55.300 -0.243 0.000 1.008 212 M CB 1.019 33.581 32.600 -0.064 0.000 2.221 212 M HN -0.200 nan 8.290 nan 0.000 0.469 213 R N 3.679 124.068 120.500 -0.185 0.000 2.539 213 R HA 0.196 4.536 4.340 0.000 0.000 0.275 213 R C 1.093 177.273 176.300 -0.200 0.000 1.077 213 R CA -0.088 55.894 56.100 -0.196 0.000 1.097 213 R CB 0.450 30.609 30.300 -0.235 0.000 1.018 213 R HN 0.945 nan 8.270 nan 0.000 0.483 214 W N 4.042 125.213 121.300 -0.216 0.000 2.358 214 W HA -0.138 4.522 4.660 0.000 0.000 0.303 214 W C 1.237 177.533 176.519 -0.371 0.000 1.208 214 W CA 0.619 57.793 57.345 -0.284 0.000 1.274 214 W CB -0.528 28.692 29.460 -0.400 0.000 1.138 214 W HN 0.561 nan 8.180 nan 0.000 0.515 215 R N 1.079 120.733 120.500 -1.410 0.000 2.075 215 R HA -0.145 4.195 4.340 0.000 0.000 0.232 215 R C 1.963 177.970 176.300 -0.487 0.000 1.126 215 R CA 2.137 57.489 56.100 -1.247 0.000 0.963 215 R CB -0.438 28.950 30.300 -1.520 0.000 0.858 215 R HN -0.024 nan 8.270 nan 0.000 0.435 216 D N -0.007 120.159 120.400 -0.390 0.000 2.116 216 D HA -0.248 4.393 4.640 0.000 0.000 0.193 216 D C 1.861 178.153 176.300 -0.014 0.000 0.998 216 D CA 1.284 55.159 54.000 -0.209 0.000 0.836 216 D CB -0.267 40.483 40.800 -0.082 0.000 0.951 216 D HN 0.285 nan 8.370 nan 0.000 0.449 217 R N -0.236 120.311 120.500 0.079 0.000 2.070 217 R HA -0.147 4.193 4.340 0.000 0.000 0.233 217 R C 2.347 178.832 176.300 0.308 0.000 1.137 217 R CA 1.037 57.265 56.100 0.214 0.000 0.945 217 R CB -0.376 30.002 30.300 0.131 0.000 0.845 217 R HN 0.018 nan 8.270 nan 0.000 0.430 218 F N 0.811 120.781 119.950 0.033 0.000 2.120 218 F HA -0.214 4.313 4.527 0.000 0.000 0.300 218 F C 2.103 177.905 175.800 0.002 0.000 1.095 218 F CA 1.017 59.054 58.000 0.061 0.000 1.249 218 F CB -0.724 38.364 39.000 0.148 0.000 0.995 218 F HN 0.085 nan 8.300 nan 0.000 0.480 219 L N -1.598 119.688 121.223 0.106 0.000 2.072 219 L HA -0.147 4.193 4.340 0.000 0.000 0.205 219 L C 2.275 179.120 176.870 -0.043 0.000 1.079 219 L CA 1.493 56.302 54.840 -0.052 0.000 0.752 219 L CB -1.300 40.612 42.059 -0.245 0.000 0.906 219 L HN -0.034 nan 8.230 nan 0.000 0.436 220 F N -1.302 118.678 119.950 0.050 0.000 2.234 220 F HA -0.127 4.400 4.527 0.000 0.000 0.299 220 F C 2.443 178.250 175.800 0.011 0.000 1.087 220 F CA 0.774 58.795 58.000 0.035 0.000 1.340 220 F CB -1.040 37.989 39.000 0.048 0.000 1.031 220 F HN -0.174 nan 8.300 nan 0.000 0.500 221 V N -0.307 119.704 119.914 0.162 0.000 2.427 221 V HA -0.252 3.869 4.120 0.000 0.000 0.248 221 V C 2.577 178.633 176.094 -0.063 0.000 1.051 221 V CA 1.530 63.816 62.300 -0.023 0.000 1.048 221 V CB -1.238 30.442 31.823 -0.239 0.000 0.666 221 V HN 0.325 nan 8.190 nan 0.000 0.456 222 A N -0.307 122.489 122.820 -0.040 0.000 1.883 222 A HA -0.320 4.001 4.320 0.000 0.000 0.217 222 A C 2.275 179.837 177.584 -0.036 0.000 1.186 222 A CA 2.235 54.212 52.037 -0.099 0.000 0.624 222 A CB -0.612 18.421 19.000 0.055 0.000 0.822 222 A HN 0.620 nan 8.150 nan 0.000 0.444 223 E N -0.270 119.989 120.200 0.099 0.000 2.070 223 E HA -0.193 4.157 4.350 0.000 0.000 0.197 223 E C 2.159 178.799 176.600 0.066 0.000 1.004 223 E CA 1.241 57.721 56.400 0.134 0.000 0.805 223 E CB -0.272 29.518 29.700 0.150 0.000 0.744 223 E HN 0.556 nan 8.360 nan 0.000 0.451 224 A N 0.887 123.736 122.820 0.048 0.000 1.902 224 A HA -0.156 4.164 4.320 0.000 0.000 0.217 224 A C 2.161 179.777 177.584 0.054 0.000 1.181 224 A CA 1.311 53.385 52.037 0.062 0.000 0.623 224 A CB -0.600 18.462 19.000 0.103 0.000 0.818 224 A HN 0.321 nan 8.150 nan 0.000 0.443 225 I N -1.667 118.858 120.570 -0.076 0.000 2.127 225 I HA -0.310 3.860 4.170 0.000 0.000 0.241 225 I C 2.396 178.449 176.117 -0.107 0.000 1.075 225 I CA 1.606 62.813 61.300 -0.155 0.000 1.334 225 I CB -0.468 37.307 38.000 -0.375 0.000 1.040 225 I HN 0.396 nan 8.210 nan 0.000 0.405 226 Y N 0.705 121.042 120.300 0.062 0.000 2.242 226 Y HA -0.216 4.334 4.550 0.000 0.000 0.291 226 Y C 2.531 178.452 175.900 0.036 0.000 1.137 226 Y CA 1.113 59.239 58.100 0.044 0.000 1.181 226 Y CB -0.769 37.709 38.460 0.030 0.000 0.989 226 Y HN 0.112 nan 8.280 nan 0.000 0.527 227 K N 0.241 120.731 120.400 0.149 0.000 2.026 227 K HA -0.151 4.169 4.320 0.000 0.000 0.208 227 K C 2.258 178.953 176.600 0.159 0.000 1.048 227 K CA 1.273 57.595 56.287 0.058 0.000 0.929 227 K CB -0.268 32.124 32.500 -0.181 0.000 0.713 227 K HN 0.231 nan 8.250 nan 0.000 0.439 228 A N 0.803 123.770 122.820 0.245 0.000 1.968 228 A HA -0.170 4.150 4.320 0.000 0.000 0.217 228 A C 2.023 179.693 177.584 0.144 0.000 1.169 228 A CA 1.308 53.505 52.037 0.267 0.000 0.638 228 A CB -0.444 18.693 19.000 0.228 0.000 0.812 228 A HN 0.535 nan 8.150 nan 0.000 0.446 229 Q N -0.550 119.326 119.800 0.128 0.000 2.119 229 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 229 Q C 2.108 178.169 176.000 0.102 0.000 0.972 229 Q CA 1.366 57.233 55.803 0.107 0.000 0.847 229 Q CB -0.275 28.548 28.738 0.142 0.000 0.903 229 Q HN 0.615 nan 8.270 nan 0.000 0.433 230 A N 0.454 123.342 122.820 0.114 0.000 1.968 230 A HA -0.174 4.146 4.320 0.000 0.000 0.217 230 A C 1.819 179.448 177.584 0.075 0.000 1.169 230 A CA 1.343 53.431 52.037 0.084 0.000 0.638 230 A CB -0.445 18.601 19.000 0.076 0.000 0.812 230 A HN 0.564 nan 8.150 nan 0.000 0.446 231 E N -0.179 120.080 120.200 0.098 0.000 2.107 231 E HA -0.151 4.199 4.350 0.000 0.000 0.191 231 E C 1.960 178.600 176.600 0.066 0.000 0.982 231 E CA 1.718 58.174 56.400 0.094 0.000 0.809 231 E CB -0.030 29.761 29.700 0.152 0.000 0.756 231 E HN 0.708 nan 8.360 nan 0.000 0.459 232 T N -4.045 110.545 114.554 0.059 0.000 3.040 232 T HA 0.252 4.602 4.350 0.000 0.000 0.252 232 T C 1.583 176.300 174.700 0.029 0.000 1.064 232 T CA 0.640 62.761 62.100 0.034 0.000 1.110 232 T CB 0.514 69.393 68.868 0.019 0.000 0.921 232 T HN 0.316 nan 8.240 nan 0.000 0.480 233 G N 1.221 110.043 108.800 0.036 0.000 2.179 233 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 233 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 233 G C -0.228 174.685 174.900 0.022 0.000 0.977 233 G CA 0.226 45.345 45.100 0.031 0.000 0.641 233 G HN 0.671 nan 8.290 nan 0.000 0.533 234 E N -0.315 119.892 120.200 0.012 0.000 2.202 234 E HA 0.529 4.879 4.350 0.000 0.000 0.272 234 E C 0.260 176.855 176.600 -0.009 0.000 0.951 234 E CA -1.014 55.381 56.400 -0.009 0.000 0.813 234 E CB 2.467 32.148 29.700 -0.032 0.000 1.151 234 E HN 0.068 nan 8.360 nan 0.000 0.398 235 V N 3.764 123.666 119.914 -0.021 0.000 2.599 235 V HA -0.003 4.117 4.120 0.000 0.000 0.300 235 V C 0.276 176.337 176.094 -0.055 0.000 1.034 235 V CA 0.469 62.762 62.300 -0.011 0.000 1.115 235 V CB 0.087 31.903 31.823 -0.011 0.000 0.934 235 V HN 0.513 nan 8.190 nan 0.000 0.485 236 K N 3.086 123.479 120.400 -0.012 0.000 2.328 236 K HA 0.800 5.120 4.320 0.000 0.000 0.246 236 K C 0.010 176.644 176.600 0.056 0.000 0.955 236 K CA -0.408 55.861 56.287 -0.031 0.000 0.817 236 K CB 2.502 34.999 32.500 -0.006 0.000 1.208 236 K HN 0.837 nan 8.250 nan 0.000 0.432 237 G N 0.238 109.135 108.800 0.163 0.000 2.694 237 G HA2 0.421 4.381 3.960 0.000 0.000 0.290 237 G HA3 0.421 4.381 3.960 0.000 0.000 0.290 237 G C -1.830 173.258 174.900 0.314 0.000 1.386 237 G CA -0.238 45.061 45.100 0.332 0.000 0.872 237 G HN 0.558 nan 8.290 nan 0.000 0.475 238 H N 0.134 119.249 119.070 0.075 0.000 3.017 238 H HA 0.289 4.845 4.556 0.000 0.000 0.340 238 H C -1.250 174.052 175.328 -0.044 0.000 1.014 238 H CA -0.605 55.407 56.048 -0.060 0.000 1.341 238 H CB 1.316 31.052 29.762 -0.043 0.000 1.739 238 H HN 0.377 nan 8.280 nan 0.000 0.506 239 Y N 5.600 125.651 120.300 -0.414 0.000 2.680 239 Y HA 0.123 4.673 4.550 0.000 0.000 0.356 239 Y C 0.842 176.638 175.900 -0.172 0.000 1.122 239 Y CA -0.569 57.346 58.100 -0.310 0.000 1.509 239 Y CB -0.693 37.521 38.460 -0.410 0.000 1.245 239 Y HN 0.325 nan 8.280 nan 0.000 0.513 240 L N 3.341 124.600 121.223 0.059 0.000 2.416 240 L HA 0.099 4.439 4.340 0.000 0.000 0.272 240 L C 0.707 177.604 176.870 0.046 0.000 1.161 240 L CA 0.126 54.922 54.840 -0.074 0.000 0.845 240 L CB 0.428 42.062 42.059 -0.707 0.000 1.119 240 L HN 0.631 nan 8.230 nan 0.000 0.464 241 N N 1.586 120.394 118.700 0.180 0.000 2.422 241 N HA 0.244 4.984 4.740 0.000 0.000 0.264 241 N C 0.453 176.098 175.510 0.226 0.000 1.063 241 N CA -0.135 53.028 53.050 0.188 0.000 0.959 241 N CB 1.192 39.773 38.487 0.158 0.000 1.087 241 N HN 0.756 nan 8.380 nan 0.000 0.483 242 A N 2.640 125.552 122.820 0.154 0.000 2.238 242 A HA 0.080 4.400 4.320 0.000 0.000 0.210 242 A C 0.666 178.270 177.584 0.034 0.000 1.179 242 A CA 0.011 52.083 52.037 0.059 0.000 0.827 242 A CB -0.007 18.997 19.000 0.007 0.000 0.856 242 A HN 0.603 nan 8.150 nan 0.000 0.488 243 T N 1.818 116.451 114.554 0.132 0.000 2.905 243 T HA 0.425 4.775 4.350 0.000 0.000 0.299 243 T C 0.213 174.910 174.700 -0.006 0.000 1.024 243 T CA 0.968 63.140 62.100 0.121 0.000 1.151 243 T CB 0.545 69.425 68.868 0.020 0.000 0.987 243 T HN 0.745 nan 8.240 nan 0.000 0.535 244 A N 2.445 125.255 122.820 -0.018 0.000 2.588 244 A HA 0.802 5.122 4.320 0.000 0.000 0.290 244 A C 1.271 178.822 177.584 -0.054 0.000 1.136 244 A CA -0.299 51.690 52.037 -0.080 0.000 0.681 244 A CB 0.665 19.567 19.000 -0.163 0.000 1.282 244 A HN 0.753 nan 8.150 nan 0.000 0.421 245 G N -0.683 108.079 108.800 -0.063 0.000 2.421 245 G HA2 0.329 4.289 3.960 0.000 0.000 0.217 245 G HA3 0.329 4.289 3.960 0.000 0.000 0.217 245 G C 0.713 175.588 174.900 -0.042 0.000 1.143 245 G CA 1.819 46.892 45.100 -0.045 0.000 0.784 245 G HN 1.599 nan 8.290 nan 0.000 0.541 246 T N -4.162 110.358 114.554 -0.057 0.000 2.906 246 T HA 0.318 4.669 4.350 0.000 0.000 0.295 246 T C 0.924 175.582 174.700 -0.071 0.000 1.075 246 T CA -0.294 61.775 62.100 -0.053 0.000 1.005 246 T CB 1.438 70.277 68.868 -0.049 0.000 1.136 246 T HN -0.071 nan 8.240 nan 0.000 0.498 247 C N 0.745 120.007 119.300 -0.063 0.000 2.413 247 C HA -0.025 4.435 4.460 0.000 0.000 0.277 247 C C 2.635 177.560 174.990 -0.109 0.000 1.265 247 C CA 0.949 59.917 59.018 -0.082 0.000 1.752 247 C CB -1.326 26.378 27.740 -0.060 0.000 1.998 247 C HN 1.013 nan 8.230 nan 0.000 0.489 248 E N 0.767 120.913 120.200 -0.091 0.000 2.077 248 E HA -0.140 4.210 4.350 0.000 0.000 0.193 248 E C 2.242 178.763 176.600 -0.132 0.000 0.989 248 E CA 0.925 57.268 56.400 -0.095 0.000 0.800 248 E CB -0.288 29.374 29.700 -0.063 0.000 0.746 248 E HN 0.517 nan 8.360 nan 0.000 0.452 249 E N 0.129 120.245 120.200 -0.140 0.000 2.072 249 E HA -0.139 4.212 4.350 0.000 0.000 0.191 249 E C 2.015 178.431 176.600 -0.306 0.000 0.985 249 E CA 0.649 56.925 56.400 -0.206 0.000 0.801 249 E CB -0.256 29.337 29.700 -0.178 0.000 0.750 249 E HN 0.302 nan 8.360 nan 0.000 0.452 250 M N -0.102 119.354 119.600 -0.241 0.000 2.073 250 M HA -0.240 4.240 4.480 0.000 0.000 0.258 250 M C 2.027 178.146 176.300 -0.302 0.000 1.070 250 M CA 1.558 56.705 55.300 -0.254 0.000 1.103 250 M CB -0.042 32.441 32.600 -0.196 0.000 1.321 250 M HN 0.057 nan 8.290 nan 0.000 0.405 251 M N -0.112 119.318 119.600 -0.283 0.000 2.117 251 M HA -0.201 4.279 4.480 0.000 0.000 0.262 251 M C 1.956 178.059 176.300 -0.329 0.000 1.065 251 M CA 1.747 56.837 55.300 -0.349 0.000 1.114 251 M CB -1.276 31.149 32.600 -0.292 0.000 1.361 251 M HN 0.265 nan 8.290 nan 0.000 0.408 252 K N -0.278 119.962 120.400 -0.267 0.000 2.113 252 K HA -0.165 4.155 4.320 0.000 0.000 0.208 252 K C 2.178 178.604 176.600 -0.291 0.000 1.047 252 K CA 1.384 57.547 56.287 -0.206 0.000 0.928 252 K CB -0.018 32.393 32.500 -0.148 0.000 0.716 252 K HN 0.291 nan 8.250 nan 0.000 0.446 253 R N -0.318 119.856 120.500 -0.544 0.000 2.062 253 R HA -0.022 4.318 4.340 0.000 0.000 0.229 253 R C 2.362 178.650 176.300 -0.020 0.000 1.128 253 R CA 1.097 56.839 56.100 -0.596 0.000 0.960 253 R CB -0.256 29.594 30.300 -0.751 0.000 0.855 253 R HN 0.158 nan 8.270 nan 0.000 0.432 254 A N 1.111 123.859 122.820 -0.120 0.000 1.883 254 A HA -0.069 4.251 4.320 0.000 0.000 0.217 254 A C 1.399 179.009 177.584 0.043 0.000 1.186 254 A CA 0.984 52.991 52.037 -0.051 0.000 0.624 254 A CB -0.617 18.208 19.000 -0.293 0.000 0.822 254 A HN 0.067 nan 8.150 nan 0.000 0.444 258 K N 0.852 121.381 120.400 0.215 0.000 2.063 258 K HA -0.183 4.137 4.320 0.000 0.000 0.208 258 K C 1.485 178.179 176.600 0.158 0.000 1.048 258 K CA 1.920 58.319 56.287 0.187 0.000 0.928 258 K CB -0.190 32.449 32.500 0.230 0.000 0.713 258 K HN 0.643 nan 8.250 nan 0.000 0.442 259 E N 0.425 120.725 120.200 0.166 0.000 2.204 259 E HA -0.159 4.192 4.350 0.000 0.000 0.195 259 E C 1.962 178.645 176.600 0.137 0.000 0.990 259 E CA 0.833 57.314 56.400 0.135 0.000 0.821 259 E CB -0.028 29.750 29.700 0.129 0.000 0.750 259 E HN 0.361 nan 8.360 nan 0.000 0.477 260 L N -0.375 120.950 121.223 0.171 0.000 2.554 260 L HA 0.087 4.427 4.340 0.000 0.000 0.226 260 L C 1.520 178.535 176.870 0.242 0.000 1.137 260 L CA 0.435 55.393 54.840 0.197 0.000 0.863 260 L CB -0.009 42.170 42.059 0.201 0.000 0.985 260 L HN 0.255 nan 8.230 nan 0.000 0.451 261 G N 0.494 109.408 108.800 0.191 0.000 2.162 261 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 261 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 261 G C 0.449 175.482 174.900 0.222 0.000 0.976 261 G CA 0.303 45.520 45.100 0.196 0.000 0.655 261 G HN 0.273 nan 8.290 nan 0.000 0.533 262 V N -1.870 118.146 119.914 0.168 0.000 2.924 262 V HA 0.628 4.748 4.120 0.000 0.000 0.305 262 V C 0.007 176.151 176.094 0.084 0.000 1.073 262 V CA -0.703 61.651 62.300 0.089 0.000 1.098 262 V CB 1.104 32.929 31.823 0.004 0.000 1.000 262 V HN 0.064 nan 8.190 nan 0.000 0.484 263 P HA 0.262 nan 4.420 nan 0.000 0.227 263 P C 0.129 177.450 177.300 0.035 0.000 1.161 263 P CA 0.713 63.856 63.100 0.072 0.000 0.788 263 P CB 0.465 32.236 31.700 0.117 0.000 0.822 264 I N -0.224 120.367 120.570 0.036 0.000 2.692 264 I HA 0.385 4.555 4.170 0.000 0.000 0.293 264 I C -1.086 175.024 176.117 -0.011 0.000 1.200 264 I CA -1.625 59.657 61.300 -0.030 0.000 1.036 264 I CB 2.243 40.180 38.000 -0.104 0.000 1.258 264 I HN -0.252 nan 8.210 nan 0.000 0.421 265 I N 4.461 125.010 120.570 -0.035 0.000 3.170 265 I HA 0.689 4.859 4.170 0.000 0.000 0.312 265 I C -0.820 175.291 176.117 -0.010 0.000 1.085 265 I CA -0.970 60.329 61.300 -0.002 0.000 0.999 265 I CB 2.125 40.143 38.000 0.031 0.000 1.233 265 I HN 0.709 nan 8.210 nan 0.000 0.467 266 M N 1.509 121.148 119.600 0.065 0.000 2.658 266 M HA 0.659 5.139 4.480 0.000 0.000 0.295 266 M C -1.564 174.848 176.300 0.187 0.000 1.248 266 M CA -0.513 54.861 55.300 0.122 0.000 0.843 266 M CB 2.303 35.025 32.600 0.202 0.000 1.749 266 M HN 0.808 nan 8.290 nan 0.000 0.464 267 H N -0.272 118.833 119.070 0.060 0.000 3.029 267 H HA 0.428 4.984 4.556 0.000 0.000 0.358 267 H C -2.047 173.327 175.328 0.077 0.000 1.129 267 H CA -0.557 55.514 56.048 0.039 0.000 1.230 267 H CB 1.737 31.506 29.762 0.011 0.000 1.827 267 H HN 0.780 nan 8.280 nan 0.000 0.530 268 D N 5.138 125.278 120.400 -0.433 0.000 2.468 268 D HA 0.005 4.645 4.640 0.000 0.000 0.218 268 D C 0.841 176.829 176.300 -0.520 0.000 1.155 268 D CA -0.217 53.606 54.000 -0.295 0.000 0.924 268 D CB -0.177 40.489 40.800 -0.223 0.000 1.029 268 D HN 0.613 nan 8.370 nan 0.000 0.515 269 Y N 0.872 120.884 120.300 -0.481 0.000 2.333 269 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 269 Y C 1.250 176.860 175.900 -0.483 0.000 1.144 269 Y CA 0.944 58.787 58.100 -0.428 0.000 1.228 269 Y CB -0.509 37.807 38.460 -0.240 0.000 0.985 269 Y HN 0.233 nan 8.280 nan 0.000 0.542 270 L N 0.284 120.980 121.223 -0.878 0.000 2.202 270 L HA -0.032 4.308 4.340 0.000 0.000 0.205 270 L C 2.573 179.180 176.870 -0.439 0.000 1.083 270 L CA 1.419 55.777 54.840 -0.803 0.000 0.790 270 L CB -0.664 40.968 42.059 -0.711 0.000 0.942 270 L HN 0.412 nan 8.230 nan 0.000 0.452 271 T N -3.870 110.490 114.554 -0.323 0.000 3.035 271 T HA 0.036 4.386 4.350 0.000 0.000 0.259 271 T C 1.841 176.430 174.700 -0.184 0.000 1.078 271 T CA 0.708 62.682 62.100 -0.210 0.000 1.132 271 T CB -0.216 68.558 68.868 -0.157 0.000 0.900 271 T HN 0.291 nan 8.240 nan 0.000 0.480 272 G N 1.307 109.966 108.800 -0.237 0.000 2.396 272 G HA2 0.449 4.410 3.960 0.000 0.000 0.214 272 G HA3 0.449 4.410 3.960 0.000 0.000 0.214 272 G C 0.863 175.723 174.900 -0.065 0.000 1.166 272 G CA 0.194 45.227 45.100 -0.110 0.000 0.793 272 G HN 1.228 nan 8.290 nan 0.000 0.533 273 G N -1.866 106.831 108.800 -0.171 0.000 2.617 273 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 273 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 273 G C 0.099 174.937 174.900 -0.103 0.000 1.214 273 G CA -0.209 44.783 45.100 -0.180 0.000 0.796 273 G HN 0.077 nan 8.290 nan 0.000 0.654 274 F N 0.627 120.575 119.950 -0.003 0.000 2.216 274 F HA -0.000 4.527 4.527 0.000 0.000 0.300 274 F C 3.057 178.879 175.800 0.037 0.000 1.085 274 F CA 2.269 60.278 58.000 0.016 0.000 1.326 274 F CB -0.466 38.489 39.000 -0.075 0.000 1.027 274 F HN 0.552 nan 8.300 nan 0.000 0.497 275 T N -0.272 114.402 114.554 0.199 0.000 2.701 275 T HA -0.141 4.210 4.350 0.000 0.000 0.263 275 T C 2.350 177.099 174.700 0.082 0.000 1.040 275 T CA 1.321 63.494 62.100 0.123 0.000 1.147 275 T CB -0.688 68.231 68.868 0.085 0.000 0.865 275 T HN 0.260 nan 8.240 nan 0.000 0.426 276 A N 2.285 125.146 122.820 0.068 0.000 1.883 276 A HA -0.211 4.109 4.320 0.000 0.000 0.217 276 A C 2.263 179.833 177.584 -0.023 0.000 1.186 276 A CA 1.901 53.950 52.037 0.019 0.000 0.624 276 A CB -0.910 18.122 19.000 0.053 0.000 0.822 276 A HN 0.542 nan 8.150 nan 0.000 0.444 277 N N -0.687 118.081 118.700 0.114 0.000 2.084 277 N HA -0.147 4.593 4.740 0.000 0.000 0.190 277 N C 1.705 177.249 175.510 0.058 0.000 1.030 277 N CA 2.129 55.247 53.050 0.113 0.000 0.849 277 N CB -0.274 38.399 38.487 0.310 0.000 1.012 277 N HN 0.453 nan 8.380 nan 0.000 0.423 278 T N 0.269 114.888 114.554 0.108 0.000 2.720 278 T HA -0.082 4.268 4.350 0.000 0.000 0.268 278 T C 2.134 176.854 174.700 0.034 0.000 1.037 278 T CA 1.446 63.596 62.100 0.083 0.000 1.144 278 T CB -0.366 68.569 68.868 0.110 0.000 0.864 278 T HN 0.221 nan 8.240 nan 0.000 0.444 279 S N 1.226 116.936 115.700 0.015 0.000 2.359 279 S HA -0.064 4.406 4.470 0.000 0.000 0.224 279 S C 1.942 176.541 174.600 -0.002 0.000 1.035 279 S CA 0.911 59.112 58.200 0.001 0.000 1.018 279 S CB -0.503 62.684 63.200 -0.022 0.000 0.876 279 S HN 0.292 nan 8.310 nan 0.000 0.448 280 L N 1.652 122.836 121.223 -0.064 0.000 2.093 280 L HA 0.078 4.418 4.340 0.000 0.000 0.208 280 L C 2.292 179.169 176.870 0.013 0.000 1.085 280 L CA 1.680 56.477 54.840 -0.072 0.000 0.755 280 L CB -0.913 40.987 42.059 -0.264 0.000 0.904 280 L HN 0.239 nan 8.230 nan 0.000 0.435 281 A N -0.290 122.526 122.820 -0.007 0.000 1.933 281 A HA -0.173 4.148 4.320 0.000 0.000 0.218 281 A C 2.260 179.838 177.584 -0.010 0.000 1.175 281 A CA 2.037 54.069 52.037 -0.010 0.000 0.628 281 A CB -0.829 18.162 19.000 -0.016 0.000 0.814 281 A HN 0.503 nan 8.150 nan 0.000 0.444 282 I N -2.187 118.390 120.570 0.010 0.000 2.252 282 I HA -0.249 3.922 4.170 0.000 0.000 0.245 282 I C 2.427 178.552 176.117 0.013 0.000 1.102 282 I CA 1.591 62.892 61.300 0.001 0.000 1.385 282 I CB -0.385 37.622 38.000 0.012 0.000 1.064 282 I HN 0.522 nan 8.210 nan 0.000 0.414 283 Y N 0.946 121.221 120.300 -0.042 0.000 2.165 283 Y HA -0.347 4.203 4.550 0.000 0.000 0.286 283 Y C 2.708 178.598 175.900 -0.015 0.000 1.155 283 Y CA 1.675 59.757 58.100 -0.029 0.000 1.164 283 Y CB -0.393 38.045 38.460 -0.036 0.000 0.978 283 Y HN 0.200 nan 8.280 nan 0.000 0.513 284 C N -0.120 119.214 119.300 0.056 0.000 2.446 284 C HA -0.122 4.338 4.460 0.000 0.000 0.277 284 C C 2.747 177.708 174.990 -0.048 0.000 1.275 284 C CA 1.343 60.377 59.018 0.026 0.000 1.727 284 C CB -1.152 26.632 27.740 0.073 0.000 2.010 284 C HN 0.577 nan 8.230 nan 0.000 0.486 285 R N 1.825 122.244 120.500 -0.136 0.000 2.091 285 R HA -0.114 4.226 4.340 0.000 0.000 0.238 285 R C 1.398 177.618 176.300 -0.133 0.000 1.136 285 R CA 2.033 58.009 56.100 -0.207 0.000 0.959 285 R CB -0.856 29.331 30.300 -0.187 0.000 0.856 285 R HN 0.440 nan 8.270 nan 0.000 0.437 286 D N -0.504 119.794 120.400 -0.169 0.000 2.347 286 D HA -0.009 4.631 4.640 0.000 0.000 0.215 286 D C 0.298 176.469 176.300 -0.215 0.000 0.976 286 D CA 0.689 54.582 54.000 -0.178 0.000 0.884 286 D CB 0.086 40.771 40.800 -0.191 0.000 0.915 286 D HN 0.367 nan 8.370 nan 0.000 0.526 287 N N -0.764 117.782 118.700 -0.255 0.000 2.160 287 N HA 0.098 4.838 4.740 0.000 0.000 0.226 287 N C 0.899 176.376 175.510 -0.055 0.000 1.256 287 N CA 0.297 53.214 53.050 -0.223 0.000 0.890 287 N CB 1.959 40.156 38.487 -0.483 0.000 1.116 287 N HN 0.045 nan 8.380 nan 0.000 0.517 288 G N 1.775 110.600 108.800 0.042 0.000 2.203 288 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 288 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 288 G C -0.032 174.902 174.900 0.058 0.000 1.012 288 G CA 0.188 45.362 45.100 0.124 0.000 0.749 288 G HN 0.271 nan 8.290 nan 0.000 0.512 289 L N 0.087 121.382 121.223 0.120 0.000 2.305 289 L HA 0.479 4.819 4.340 0.000 0.000 0.281 289 L C 1.199 178.134 176.870 0.109 0.000 1.085 289 L CA -0.899 53.990 54.840 0.082 0.000 0.813 289 L CB 0.951 43.076 42.059 0.111 0.000 1.157 289 L HN 0.089 nan 8.230 nan 0.000 0.436 290 L N 4.069 125.271 121.223 -0.036 0.000 2.439 290 L HA 0.200 4.540 4.340 0.000 0.000 0.269 290 L C -0.350 176.462 176.870 -0.095 0.000 1.179 290 L CA -0.209 54.599 54.840 -0.054 0.000 0.828 290 L CB 0.771 42.723 42.059 -0.179 0.000 1.106 290 L HN 0.387 nan 8.230 nan 0.000 0.467 291 L N 2.763 123.909 121.223 -0.128 0.000 2.342 291 L HA 0.354 4.694 4.340 0.000 0.000 0.276 291 L C -0.554 176.146 176.870 -0.284 0.000 0.997 291 L CA -0.232 54.520 54.840 -0.147 0.000 0.838 291 L CB 1.008 43.032 42.059 -0.059 0.000 1.224 291 L HN 0.472 nan 8.230 nan 0.000 0.416 292 H N 5.371 124.159 119.070 -0.470 0.000 2.580 292 H HA 0.582 5.138 4.556 0.000 0.000 0.322 292 H C -0.898 174.314 175.328 -0.194 0.000 1.082 292 H CA -0.414 55.313 56.048 -0.535 0.000 1.383 292 H CB 0.794 29.953 29.762 -1.005 0.000 1.450 292 H HN 0.506 nan 8.280 nan 0.000 0.505 293 I N 5.833 126.052 120.570 -0.585 0.000 2.382 293 I HA 0.114 4.285 4.170 0.000 0.000 0.286 293 I C -0.058 175.914 176.117 -0.241 0.000 1.002 293 I CA -0.468 60.662 61.300 -0.283 0.000 1.135 293 I CB 0.940 38.754 38.000 -0.310 0.000 1.288 293 I HN 0.726 nan 8.210 nan 0.000 0.448 294 H N 7.481 126.472 119.070 -0.131 0.000 2.473 294 H HA 0.317 4.873 4.556 0.000 0.000 0.327 294 H C 0.403 175.687 175.328 -0.075 0.000 1.105 294 H CA -0.334 55.576 56.048 -0.229 0.000 1.280 294 H CB 1.512 31.176 29.762 -0.164 0.000 1.450 294 H HN 0.594 nan 8.280 nan 0.000 0.492 295 R N 3.094 123.396 120.500 -0.331 0.000 2.586 295 R HA 0.404 4.744 4.340 0.000 0.000 0.306 295 R C 0.048 176.364 176.300 0.026 0.000 1.079 295 R CA -0.456 55.649 56.100 0.008 0.000 1.083 295 R CB 0.013 30.280 30.300 -0.055 0.000 1.306 295 R HN 0.377 nan 8.270 nan 0.000 0.567 296 A N 1.653 124.576 122.820 0.172 0.000 2.591 296 A HA 0.020 4.340 4.320 0.000 0.000 0.244 296 A C 0.926 178.509 177.584 -0.002 0.000 1.031 296 A CA 1.055 53.185 52.037 0.155 0.000 0.767 296 A CB -0.238 18.846 19.000 0.139 0.000 0.942 296 A HN 0.870 nan 8.150 nan 0.000 0.514 297 M N 0.468 120.048 119.600 -0.033 0.000 3.035 297 M HA -0.282 4.199 4.480 0.000 0.000 0.218 297 M C 1.009 177.236 176.300 -0.122 0.000 0.567 297 M CA 1.767 57.008 55.300 -0.100 0.000 0.833 297 M CB -1.992 30.541 32.600 -0.112 0.000 2.966 297 M HN 1.278 nan 8.290 nan 0.000 0.300 298 H N -0.704 118.297 119.070 -0.114 0.000 2.387 298 H HA 0.231 4.787 4.556 0.000 0.000 0.299 298 H C 1.670 176.957 175.328 -0.067 0.000 1.099 298 H CA 2.003 58.008 56.048 -0.072 0.000 1.315 298 H CB -0.497 29.233 29.762 -0.052 0.000 1.380 298 H HN 0.489 nan 8.280 nan 0.000 0.513 299 A N 1.046 123.321 122.820 -0.909 0.000 2.168 299 A HA 0.040 4.360 4.320 0.000 0.000 0.215 299 A C 2.408 179.832 177.584 -0.266 0.000 1.152 299 A CA 0.924 52.590 52.037 -0.619 0.000 0.716 299 A CB -0.601 18.024 19.000 -0.625 0.000 0.794 299 A HN 0.360 nan 8.150 nan 0.000 0.465 300 V N -0.304 119.489 119.914 -0.202 0.000 2.515 300 V HA -0.208 3.912 4.120 0.000 0.000 0.250 300 V C 2.184 178.244 176.094 -0.058 0.000 1.058 300 V CA 2.026 64.263 62.300 -0.106 0.000 1.064 300 V CB -0.461 31.309 31.823 -0.088 0.000 0.675 300 V HN 0.614 nan 8.190 nan 0.000 0.461 301 I N 0.586 121.124 120.570 -0.054 0.000 3.081 301 I HA -0.012 4.158 4.170 0.000 0.000 0.274 301 I C 1.661 177.779 176.117 0.002 0.000 1.178 301 I CA 1.106 62.397 61.300 -0.015 0.000 1.460 301 I CB -0.003 37.999 38.000 0.003 0.000 1.137 301 I HN 0.466 nan 8.210 nan 0.000 0.443 302 D N -0.640 119.753 120.400 -0.012 0.000 2.469 302 D HA -0.020 4.620 4.640 0.000 0.000 0.213 302 D C 1.829 178.106 176.300 -0.037 0.000 1.135 302 D CA -0.081 53.918 54.000 -0.002 0.000 0.834 302 D CB 0.054 40.896 40.800 0.069 0.000 1.009 302 D HN -0.102 nan 8.370 nan 0.000 0.507 303 R N 0.270 120.742 120.500 -0.046 0.000 2.062 303 R HA 0.059 4.399 4.340 0.000 0.000 0.229 303 R C 0.466 176.772 176.300 0.011 0.000 1.128 303 R CA 1.153 57.230 56.100 -0.038 0.000 0.960 303 R CB -0.167 30.094 30.300 -0.065 0.000 0.855 303 R HN 0.059 nan 8.270 nan 0.000 0.432 304 Q N 0.458 120.281 119.800 0.037 0.000 2.293 304 Q HA 0.068 4.408 4.340 0.000 0.000 0.251 304 Q C 0.389 176.448 176.000 0.099 0.000 0.930 304 Q CA 0.120 55.965 55.803 0.069 0.000 0.893 304 Q CB 1.270 30.059 28.738 0.084 0.000 1.215 304 Q HN 0.245 nan 8.270 nan 0.000 0.425 305 R N 2.081 122.642 120.500 0.101 0.000 2.115 305 R HA -0.108 4.233 4.340 0.000 0.000 0.226 305 R C 1.266 177.640 176.300 0.123 0.000 1.100 305 R CA 1.402 57.573 56.100 0.119 0.000 0.980 305 R CB 0.306 30.667 30.300 0.101 0.000 0.875 305 R HN 0.655 nan 8.270 nan 0.000 0.445 306 N N -1.115 117.661 118.700 0.127 0.000 2.424 306 N HA -0.104 4.636 4.740 0.000 0.000 0.178 306 N C -0.277 175.361 175.510 0.213 0.000 1.060 306 N CA 0.673 53.807 53.050 0.141 0.000 0.901 306 N CB 0.104 38.664 38.487 0.121 0.000 0.979 306 N HN 0.246 nan 8.380 nan 0.000 0.451 307 H N -1.406 117.733 119.070 0.115 0.000 3.029 307 H HA 0.555 5.111 4.556 0.000 0.000 0.358 307 H C 0.136 175.562 175.328 0.163 0.000 1.129 307 H CA 0.427 56.572 56.048 0.163 0.000 1.230 307 H CB 1.500 31.344 29.762 0.136 0.000 1.827 307 H HN 0.329 nan 8.280 nan 0.000 0.530 308 G N 2.365 111.076 108.800 -0.148 0.000 2.341 308 G HA2 -0.046 3.914 3.960 0.000 0.000 0.196 308 G HA3 -0.046 3.914 3.960 0.000 0.000 0.196 308 G C -1.486 173.397 174.900 -0.027 0.000 1.231 308 G CA -0.317 44.733 45.100 -0.085 0.000 1.155 308 G HN 0.664 nan 8.290 nan 0.000 0.529 309 I N 0.827 121.381 120.570 -0.028 0.000 2.569 309 I HA 0.341 4.511 4.170 0.000 0.000 0.290 309 I C 0.134 176.296 176.117 0.075 0.000 1.088 309 I CA -0.899 60.401 61.300 0.001 0.000 1.047 309 I CB 2.066 40.022 38.000 -0.073 0.000 1.237 309 I HN 0.690 nan 8.210 nan 0.000 0.421 310 H N 4.740 123.825 119.070 0.026 0.000 2.790 310 H HA 0.020 4.577 4.556 0.000 0.000 0.358 310 H C 0.417 175.800 175.328 0.090 0.000 1.103 310 H CA 0.596 56.693 56.048 0.082 0.000 1.426 310 H CB 1.088 30.892 29.762 0.071 0.000 1.424 310 H HN 0.642 nan 8.280 nan 0.000 0.599 311 F N 5.222 125.043 119.950 -0.215 0.000 2.202 311 F HA -0.212 4.315 4.527 0.000 0.000 0.301 311 F C 2.608 178.363 175.800 -0.076 0.000 1.082 311 F CA 1.756 59.659 58.000 -0.163 0.000 1.313 311 F CB -0.127 38.630 39.000 -0.405 0.000 1.024 311 F HN 0.691 nan 8.300 nan 0.000 0.495 312 R N -0.262 120.298 120.500 0.100 0.000 2.139 312 R HA -0.138 4.203 4.340 0.000 0.000 0.243 312 R C 1.759 178.003 176.300 -0.094 0.000 1.145 312 R CA 1.938 58.006 56.100 -0.052 0.000 0.976 312 R CB -1.453 28.981 30.300 0.223 0.000 0.866 312 R HN 0.310 nan 8.270 nan 0.000 0.449 313 V N 1.895 121.798 119.914 -0.020 0.000 2.379 313 V HA -0.151 3.969 4.120 0.000 0.000 0.245 313 V C 2.484 178.609 176.094 0.053 0.000 1.044 313 V CA 1.465 63.770 62.300 0.007 0.000 1.036 313 V CB -0.397 31.419 31.823 -0.012 0.000 0.664 313 V HN 0.271 nan 8.190 nan 0.000 0.453 314 L N 0.306 121.537 121.223 0.013 0.000 2.127 314 L HA -0.171 4.169 4.340 0.000 0.000 0.211 314 L C 2.667 179.450 176.870 -0.144 0.000 1.089 314 L CA 1.512 56.412 54.840 0.100 0.000 0.757 314 L CB -0.836 41.319 42.059 0.160 0.000 0.899 314 L HN 0.374 nan 8.230 nan 0.000 0.434 315 A N 0.097 122.541 122.820 -0.627 0.000 1.897 315 A HA -0.156 4.164 4.320 0.000 0.000 0.215 315 A C 2.366 179.824 177.584 -0.210 0.000 1.181 315 A CA 1.245 52.932 52.037 -0.584 0.000 0.620 315 A CB -0.257 18.264 19.000 -0.799 0.000 0.821 315 A HN 0.257 nan 8.150 nan 0.000 0.443 316 K N -0.216 120.148 120.400 -0.060 0.000 2.063 316 K HA -0.111 4.209 4.320 0.000 0.000 0.208 316 K C 2.298 178.943 176.600 0.075 0.000 1.048 316 K CA 1.183 57.563 56.287 0.155 0.000 0.928 316 K CB -0.317 32.309 32.500 0.209 0.000 0.713 316 K HN 0.442 nan 8.250 nan 0.000 0.442 317 A N 1.805 124.646 122.820 0.035 0.000 1.902 317 A HA -0.148 4.172 4.320 0.000 0.000 0.217 317 A C 2.047 179.603 177.584 -0.047 0.000 1.181 317 A CA 0.997 52.997 52.037 -0.061 0.000 0.623 317 A CB -0.571 18.366 19.000 -0.106 0.000 0.818 317 A HN 0.247 nan 8.150 nan 0.000 0.443 318 L N -0.252 120.975 121.223 0.007 0.000 2.046 318 L HA -0.170 4.170 4.340 0.000 0.000 0.208 318 L C 2.485 179.231 176.870 -0.207 0.000 1.077 318 L CA 2.410 57.148 54.840 -0.170 0.000 0.747 318 L CB -0.876 40.833 42.059 -0.583 0.000 0.896 318 L HN 0.538 nan 8.230 nan 0.000 0.432 319 R N -0.595 119.764 120.500 -0.236 0.000 2.103 319 R HA -0.218 4.122 4.340 0.000 0.000 0.242 319 R C 2.336 178.485 176.300 -0.252 0.000 1.142 319 R CA 2.089 57.999 56.100 -0.318 0.000 0.960 319 R CB -0.154 29.799 30.300 -0.577 0.000 0.858 319 R HN 0.361 nan 8.270 nan 0.000 0.439 320 M N -1.003 118.462 119.600 -0.225 0.000 2.099 320 M HA -0.129 4.352 4.480 0.000 0.000 0.262 320 M C 2.499 178.700 176.300 -0.165 0.000 1.067 320 M CA 1.774 56.859 55.300 -0.357 0.000 1.124 320 M CB -0.145 31.958 32.600 -0.829 0.000 1.353 320 M HN 0.146 nan 8.290 nan 0.000 0.410 321 S N -0.417 115.230 115.700 -0.088 0.000 2.368 321 S HA 0.099 4.569 4.470 0.000 0.000 0.224 321 S C 0.805 175.432 174.600 0.044 0.000 1.029 321 S CA 1.176 59.418 58.200 0.071 0.000 0.988 321 S CB -0.293 63.022 63.200 0.190 0.000 0.838 321 S HN 0.646 nan 8.310 nan 0.000 0.462 322 G N -1.465 107.313 108.800 -0.037 0.000 3.088 322 G HA2 0.417 4.377 3.960 0.000 0.000 0.620 322 G HA3 0.417 4.377 3.960 0.000 0.000 0.620 322 G C -0.352 174.487 174.900 -0.102 0.000 1.375 322 G CA -0.454 44.606 45.100 -0.067 0.000 1.016 322 G HN 0.983 nan 8.290 nan 0.000 0.590 323 G N 0.726 109.444 108.800 -0.137 0.000 2.752 323 G HA2 0.594 4.554 3.960 0.000 0.000 0.298 323 G HA3 0.594 4.554 3.960 0.000 0.000 0.298 323 G C -0.026 174.797 174.900 -0.128 0.000 1.434 323 G CA 0.159 45.169 45.100 -0.151 0.000 1.004 323 G HN 0.336 nan 8.290 nan 0.000 0.560 324 D N 0.022 120.357 120.400 -0.108 0.000 2.162 324 D HA 0.030 4.670 4.640 0.000 0.000 0.203 324 D C 0.386 176.738 176.300 0.087 0.000 0.967 324 D CA 1.185 55.166 54.000 -0.033 0.000 0.840 324 D CB 0.278 41.052 40.800 -0.042 0.000 0.972 324 D HN 0.583 nan 8.370 nan 0.000 0.482 325 H N -0.808 118.127 119.070 -0.223 0.000 2.569 325 H HA 0.546 5.102 4.556 0.000 0.000 0.357 325 H C -1.010 174.104 175.328 -0.356 0.000 1.153 325 H CA -1.076 54.803 56.048 -0.282 0.000 1.193 325 H CB 2.645 32.190 29.762 -0.363 0.000 1.602 325 H HN -0.113 nan 8.280 nan 0.000 0.523 326 L N 1.915 123.045 121.223 -0.155 0.000 2.493 326 L HA 0.215 4.555 4.340 0.000 0.000 0.265 326 L C -0.878 175.956 176.870 -0.062 0.000 0.954 326 L CA -0.399 54.353 54.840 -0.147 0.000 0.844 326 L CB 1.517 43.497 42.059 -0.131 0.000 1.302 326 L HN 0.713 nan 8.230 nan 0.000 0.405 327 H N 2.717 121.654 119.070 -0.222 0.000 2.928 327 H HA 0.167 4.723 4.556 0.000 0.000 0.338 327 H C 0.298 175.529 175.328 -0.161 0.000 1.047 327 H CA 0.924 56.844 56.048 -0.214 0.000 1.435 327 H CB 1.004 30.571 29.762 -0.325 0.000 1.428 327 H HN 0.781 nan 8.280 nan 0.000 0.590 328 S N 1.802 117.494 115.700 -0.013 0.000 2.666 328 S HA 0.296 4.766 4.470 0.000 0.000 0.239 328 S C 0.912 175.632 174.600 0.200 0.000 1.031 328 S CA 0.114 58.443 58.200 0.215 0.000 1.015 328 S CB 1.028 64.442 63.200 0.358 0.000 0.981 328 S HN 1.094 nan 8.310 nan 0.000 0.547 329 G N 1.271 110.071 108.800 -0.000 0.000 2.756 329 G HA2 -0.100 3.860 3.960 0.000 0.000 0.678 329 G HA3 -0.100 3.860 3.960 0.000 0.000 0.678 329 G C 0.267 175.228 174.900 0.101 0.000 1.349 329 G CA 0.204 45.321 45.100 0.028 0.000 0.847 329 G HN 1.092 nan 8.290 nan 0.000 0.548 330 T N -3.289 111.304 114.554 0.065 0.000 2.975 330 T HA 0.455 4.805 4.350 0.000 0.000 0.257 330 T C 1.817 176.580 174.700 0.106 0.000 1.003 330 T CA 1.273 63.429 62.100 0.092 0.000 0.932 330 T CB 0.453 69.264 68.868 -0.096 0.000 1.087 330 T HN 2.286 nan 8.240 nan 0.000 0.512 331 V N 0.886 120.835 119.914 0.057 0.000 0.456 331 V HA -0.332 3.789 4.120 0.000 0.000 0.092 331 V C 2.005 178.105 176.094 0.010 0.000 2.503 331 V CA 2.032 64.345 62.300 0.021 0.000 3.694 331 V CB -1.970 29.842 31.823 -0.018 0.000 0.970 331 V HN 0.747 nan 8.190 nan 0.000 1.019 332 V N -1.336 118.560 119.914 -0.029 0.000 3.621 332 V HA 0.722 4.842 4.120 0.000 0.000 0.285 332 V C 1.140 177.157 176.094 -0.128 0.000 1.346 332 V CA 1.098 63.372 62.300 -0.044 0.000 1.104 332 V CB 0.021 31.818 31.823 -0.043 0.000 0.913 332 V HN 0.879 nan 8.190 nan 0.000 0.432 333 G N 1.243 109.927 108.800 -0.194 0.000 2.606 333 G HA2 0.324 4.284 3.960 0.000 0.000 0.262 333 G HA3 0.324 4.284 3.960 0.000 0.000 0.262 333 G C 0.682 175.296 174.900 -0.477 0.000 1.394 333 G CA -0.040 44.864 45.100 -0.326 0.000 1.044 333 G HN 0.420 nan 8.290 nan 0.000 0.553 334 K N -1.135 118.735 120.400 -0.882 0.000 2.439 334 K HA 0.125 4.446 4.320 0.000 0.000 0.197 334 K C 0.122 176.477 176.600 -0.410 0.000 1.041 334 K CA 0.449 56.144 56.287 -0.986 0.000 0.970 334 K CB -0.270 31.643 32.500 -0.978 0.000 0.773 334 K HN 0.182 nan 8.250 nan 0.000 0.479 335 L N 1.481 122.542 121.223 -0.271 0.000 2.330 335 L HA 0.323 4.663 4.340 0.000 0.000 0.271 335 L C -0.123 176.696 176.870 -0.086 0.000 1.013 335 L CA -1.021 53.725 54.840 -0.157 0.000 0.816 335 L CB 1.864 43.854 42.059 -0.115 0.000 1.287 335 L HN 0.069 nan 8.230 nan 0.000 0.435 336 E N 0.621 120.789 120.200 -0.054 0.000 2.373 336 E HA 0.497 4.847 4.350 0.000 0.000 0.267 336 E C -0.418 176.204 176.600 0.036 0.000 1.032 336 E CA -0.112 56.287 56.400 -0.002 0.000 0.889 336 E CB 0.870 30.568 29.700 -0.003 0.000 0.984 336 E HN 0.745 nan 8.360 nan 0.000 0.425 337 G N 4.108 112.946 108.800 0.064 0.000 2.020 337 G HA2 -0.008 3.952 3.960 0.000 0.000 0.304 337 G HA3 -0.008 3.952 3.960 0.000 0.000 0.304 337 G C -1.129 173.821 174.900 0.084 0.000 1.500 337 G CA -0.711 44.452 45.100 0.106 0.000 1.120 337 G HN 0.474 nan 8.290 nan 0.000 0.555 338 E N 2.223 122.482 120.200 0.098 0.000 2.366 338 E HA 0.183 4.533 4.350 0.000 0.000 0.266 338 E C 1.357 177.963 176.600 0.011 0.000 1.051 338 E CA -0.645 55.792 56.400 0.062 0.000 0.884 338 E CB 1.145 30.894 29.700 0.080 0.000 1.006 338 E HN 0.562 nan 8.360 nan 0.000 0.417 339 R N 2.864 123.351 120.500 -0.021 0.000 2.094 339 R HA -0.183 4.157 4.340 0.000 0.000 0.239 339 R C 1.459 177.696 176.300 -0.106 0.000 1.137 339 R CA 1.702 57.754 56.100 -0.080 0.000 0.943 339 R CB 0.053 30.314 30.300 -0.065 0.000 0.850 339 R HN 0.506 nan 8.270 nan 0.000 0.433 340 E N 0.060 120.225 120.200 -0.059 0.000 2.106 340 E HA -0.118 4.232 4.350 0.000 0.000 0.192 340 E C 2.107 178.668 176.600 -0.066 0.000 0.984 340 E CA 0.946 57.309 56.400 -0.061 0.000 0.806 340 E CB -0.230 29.452 29.700 -0.030 0.000 0.750 340 E HN 0.214 nan 8.360 nan 0.000 0.458 341 V N 1.228 121.132 119.914 -0.016 0.000 2.295 341 V HA -0.235 3.885 4.120 0.000 0.000 0.246 341 V C 2.350 178.326 176.094 -0.197 0.000 1.049 341 V CA 2.154 64.486 62.300 0.054 0.000 1.024 341 V CB -0.814 31.158 31.823 0.249 0.000 0.648 341 V HN 0.277 nan 8.190 nan 0.000 0.447 342 T N 0.422 114.751 114.554 -0.374 0.000 2.746 342 T HA -0.136 4.214 4.350 0.000 0.000 0.267 342 T C 1.892 176.146 174.700 -0.743 0.000 1.039 342 T CA 1.526 63.083 62.100 -0.905 0.000 1.142 342 T CB -0.320 68.302 68.868 -0.411 0.000 0.866 342 T HN 0.285 nan 8.240 nan 0.000 0.444 343 L N 0.643 121.630 121.223 -0.395 0.000 2.079 343 L HA -0.046 4.294 4.340 0.000 0.000 0.210 343 L C 2.952 179.706 176.870 -0.192 0.000 1.081 343 L CA 1.306 55.984 54.840 -0.270 0.000 0.752 343 L CB -1.000 40.947 42.059 -0.187 0.000 0.896 343 L HN 0.357 nan 8.230 nan 0.000 0.433 344 G N 1.013 109.712 108.800 -0.169 0.000 2.453 344 G HA2 -0.323 3.637 3.960 0.000 0.000 0.215 344 G HA3 -0.323 3.637 3.960 0.000 0.000 0.215 344 G C 1.307 176.239 174.900 0.054 0.000 1.201 344 G CA 1.056 46.135 45.100 -0.036 0.000 0.784 344 G HN 0.481 nan 8.290 nan 0.000 0.545 345 F N 0.648 120.671 119.950 0.121 0.000 2.407 345 F HA 0.224 4.751 4.527 0.000 0.000 0.299 345 F C 2.194 178.066 175.800 0.121 0.000 1.097 345 F CA 0.093 58.173 58.000 0.134 0.000 1.422 345 F CB -0.872 38.235 39.000 0.179 0.000 1.067 345 F HN -0.003 nan 8.300 nan 0.000 0.539 346 V N 1.300 121.277 119.914 0.106 0.000 2.343 346 V HA -0.253 3.868 4.120 0.000 0.000 0.247 346 V C 2.143 178.306 176.094 0.116 0.000 1.051 346 V CA 2.292 64.683 62.300 0.151 0.000 1.036 346 V CB -0.683 31.181 31.823 0.068 0.000 0.654 346 V HN 0.248 nan 8.190 nan 0.000 0.451 347 D N 0.052 120.501 120.400 0.081 0.000 2.117 347 D HA -0.122 4.519 4.640 0.000 0.000 0.197 347 D C 2.110 178.493 176.300 0.138 0.000 0.987 347 D CA 1.186 55.242 54.000 0.092 0.000 0.829 347 D CB -0.243 40.603 40.800 0.076 0.000 0.961 347 D HN 0.334 nan 8.370 nan 0.000 0.460 348 L N -0.176 121.163 121.223 0.193 0.000 2.131 348 L HA -0.104 4.236 4.340 0.000 0.000 0.210 348 L C 2.459 179.404 176.870 0.127 0.000 1.092 348 L CA 0.702 55.712 54.840 0.283 0.000 0.759 348 L CB -0.225 42.023 42.059 0.315 0.000 0.903 348 L HN 0.048 nan 8.230 nan 0.000 0.435 349 M N -1.367 118.268 119.600 0.058 0.000 2.236 349 M HA -0.095 4.385 4.480 0.000 0.000 0.266 349 M C 2.264 178.461 176.300 -0.172 0.000 1.070 349 M CA 1.541 56.788 55.300 -0.089 0.000 1.137 349 M CB -0.028 32.589 32.600 0.028 0.000 1.378 349 M HN 0.112 nan 8.290 nan 0.000 0.426 350 R N -0.592 119.869 120.500 -0.065 0.000 2.146 350 R HA 0.098 4.438 4.340 0.000 0.000 0.206 350 R C -0.031 176.243 176.300 -0.044 0.000 1.049 350 R CA 0.319 56.388 56.100 -0.052 0.000 1.029 350 R CB 0.255 30.563 30.300 0.014 0.000 0.949 350 R HN 0.240 nan 8.270 nan 0.000 0.471 351 D N 0.111 120.519 120.400 0.013 0.000 2.340 351 D HA 0.009 4.649 4.640 0.000 0.000 0.251 351 D C 0.275 176.667 176.300 0.153 0.000 1.080 351 D CA -0.101 53.953 54.000 0.089 0.000 0.971 351 D CB 1.250 42.132 40.800 0.137 0.000 1.137 351 D HN -0.116 nan 8.370 nan 0.000 0.475 352 D N -1.061 119.461 120.400 0.203 0.000 2.249 352 D HA -0.086 4.554 4.640 0.000 0.000 0.205 352 D C -0.658 175.892 176.300 0.417 0.000 0.962 352 D CA 0.612 54.786 54.000 0.291 0.000 0.860 352 D CB 0.253 41.180 40.800 0.212 0.000 0.955 352 D HN 0.303 nan 8.370 nan 0.000 0.505 353 Y N -0.150 120.267 120.300 0.194 0.000 2.362 353 Y HA 0.434 4.984 4.550 0.000 0.000 0.326 353 Y C -1.697 174.278 175.900 0.125 0.000 1.083 353 Y CA -0.957 57.225 58.100 0.136 0.000 1.073 353 Y CB 1.552 40.062 38.460 0.083 0.000 1.211 353 Y HN -0.324 nan 8.280 nan 0.000 0.433 354 V N 5.876 125.692 119.914 -0.162 0.000 2.443 354 V HA 0.345 4.465 4.120 0.000 0.000 0.293 354 V C -0.428 175.565 176.094 -0.169 0.000 1.021 354 V CA -1.025 61.245 62.300 -0.051 0.000 0.848 354 V CB 1.514 33.372 31.823 0.057 0.000 0.998 354 V HN 0.682 nan 8.190 nan 0.000 0.424 355 E N 2.839 123.015 120.200 -0.039 0.000 2.366 355 E HA 0.152 4.502 4.350 0.000 0.000 0.266 355 E C 0.035 176.629 176.600 -0.010 0.000 1.051 355 E CA -0.513 55.877 56.400 -0.016 0.000 0.884 355 E CB 1.248 30.993 29.700 0.075 0.000 1.006 355 E HN 0.528 nan 8.360 nan 0.000 0.417 356 K N 2.140 122.536 120.400 -0.006 0.000 2.543 356 K HA -0.154 4.166 4.320 0.000 0.000 0.279 356 K C -0.636 175.948 176.600 -0.026 0.000 1.001 356 K CA 0.833 57.115 56.287 -0.009 0.000 1.088 356 K CB 0.262 32.758 32.500 -0.006 0.000 0.863 356 K HN 0.352 nan 8.250 nan 0.000 0.488 357 D N 3.938 124.307 120.400 -0.052 0.000 2.362 357 D HA 0.134 4.775 4.640 0.000 0.000 0.232 357 D C 0.227 176.459 176.300 -0.112 0.000 1.329 357 D CA -0.465 53.498 54.000 -0.062 0.000 0.944 357 D CB 0.597 41.379 40.800 -0.030 0.000 1.471 357 D HN 0.471 nan 8.370 nan 0.000 0.533 358 R N 0.784 121.187 120.500 -0.161 0.000 2.189 358 R HA -0.043 4.297 4.340 0.000 0.000 0.223 358 R C 1.806 178.002 176.300 -0.173 0.000 1.092 358 R CA 1.052 57.000 56.100 -0.255 0.000 0.989 358 R CB -0.448 29.681 30.300 -0.284 0.000 0.876 358 R HN 0.487 nan 8.270 nan 0.000 0.457 359 S N 0.055 115.692 115.700 -0.106 0.000 2.515 359 S HA -0.019 4.451 4.470 0.000 0.000 0.231 359 S C 1.531 176.098 174.600 -0.054 0.000 0.987 359 S CA 0.524 58.682 58.200 -0.070 0.000 0.936 359 S CB 0.041 63.211 63.200 -0.051 0.000 0.766 359 S HN 0.234 nan 8.310 nan 0.000 0.528 360 R N 0.009 120.475 120.500 -0.057 0.000 2.509 360 R HA 0.324 4.665 4.340 0.000 0.000 0.300 360 R C 1.217 177.506 176.300 -0.018 0.000 0.985 360 R CA 0.340 56.419 56.100 -0.036 0.000 1.092 360 R CB 0.431 30.712 30.300 -0.033 0.000 1.237 360 R HN 0.522 nan 8.270 nan 0.000 0.546 361 G N 1.554 110.324 108.800 -0.051 0.000 2.159 361 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 361 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 361 G C 0.159 175.092 174.900 0.054 0.000 0.977 361 G CA -0.169 44.920 45.100 -0.018 0.000 0.652 361 G HN 0.264 nan 8.290 nan 0.000 0.531 362 I N 1.278 121.847 120.570 -0.002 0.000 2.281 362 I HA 0.313 4.484 4.170 0.000 0.000 0.293 362 I C 1.298 177.417 176.117 0.004 0.000 1.085 362 I CA -0.880 60.460 61.300 0.067 0.000 1.257 362 I CB 0.338 38.366 38.000 0.046 0.000 1.430 362 I HN 0.074 nan 8.210 nan 0.000 0.489 363 Y N 5.121 125.336 120.300 -0.142 0.000 2.516 363 Y HA 0.109 4.660 4.550 0.000 0.000 0.291 363 Y C 0.287 175.890 175.900 -0.494 0.000 1.131 363 Y CA 0.505 58.399 58.100 -0.343 0.000 1.281 363 Y CB -0.182 37.956 38.460 -0.538 0.000 1.013 363 Y HN 0.295 nan 8.280 nan 0.000 0.554 364 F N -1.748 118.299 119.950 0.162 0.000 2.578 364 F HA 0.352 4.879 4.527 0.000 0.000 0.311 364 F C 0.268 176.050 175.800 -0.029 0.000 1.094 364 F CA -1.731 56.310 58.000 0.069 0.000 0.923 364 F CB 1.083 40.114 39.000 0.051 0.000 1.230 364 F HN -0.497 nan 8.300 nan 0.000 0.450 365 T N 2.109 116.739 114.554 0.127 0.000 2.867 365 T HA 0.170 4.520 4.350 0.000 0.000 0.297 365 T C -0.367 174.230 174.700 -0.172 0.000 0.989 365 T CA 0.206 62.264 62.100 -0.072 0.000 1.159 365 T CB 0.325 69.143 68.868 -0.084 0.000 0.928 365 T HN 0.431 nan 8.240 nan 0.000 0.538 366 Q N 2.920 122.531 119.800 -0.317 0.000 2.325 366 Q HA 0.347 4.687 4.340 0.000 0.000 0.270 366 Q C -1.435 174.228 176.000 -0.561 0.000 1.020 366 Q CA -0.693 54.857 55.803 -0.421 0.000 0.785 366 Q CB 1.272 29.793 28.738 -0.361 0.000 1.259 366 Q HN 0.480 nan 8.270 nan 0.000 0.452 367 D N 3.900 124.007 120.400 -0.489 0.000 2.381 367 D HA 0.278 4.918 4.640 0.000 0.000 0.235 367 D C -1.147 175.013 176.300 -0.233 0.000 1.068 367 D CA -0.213 53.648 54.000 -0.231 0.000 0.832 367 D CB 0.428 41.227 40.800 -0.002 0.000 1.101 367 D HN 0.470 nan 8.370 nan 0.000 0.515 371 M N 3.860 123.536 119.600 0.126 0.000 2.252 371 M HA 0.209 4.689 4.480 0.000 0.000 0.348 371 M C -2.641 173.640 176.300 -0.032 0.000 1.334 371 M CA -0.928 54.408 55.300 0.060 0.000 1.071 371 M CB 0.281 32.949 32.600 0.112 0.000 1.763 371 M HN -0.152 nan 8.290 nan 0.000 0.452 372 P HA 0.106 nan 4.420 nan 0.000 0.267 372 P C -0.492 176.714 177.300 -0.157 0.000 1.200 372 P CA -0.057 63.001 63.100 -0.070 0.000 0.772 372 P CB 0.376 32.046 31.700 -0.051 0.000 0.855 373 G N 1.283 110.005 108.800 -0.129 0.000 2.503 373 G HA2 0.410 4.370 3.960 0.000 0.000 0.257 373 G HA3 0.410 4.370 3.960 0.000 0.000 0.257 373 G C -0.649 174.171 174.900 -0.134 0.000 1.214 373 G CA -0.401 44.594 45.100 -0.175 0.000 0.839 373 G HN 0.356 nan 8.290 nan 0.000 0.559 374 V N 2.577 122.392 119.914 -0.165 0.000 2.481 374 V HA 0.302 4.422 4.120 0.000 0.000 0.286 374 V C 0.485 176.538 176.094 -0.069 0.000 1.042 374 V CA -0.649 61.582 62.300 -0.115 0.000 0.928 374 V CB 1.490 33.215 31.823 -0.163 0.000 0.986 374 V HN 0.827 nan 8.190 nan 0.000 0.462 375 M N 9.217 128.790 119.600 -0.045 0.000 2.184 375 M HA 0.350 4.830 4.480 0.000 0.000 0.351 375 M C -2.363 173.852 176.300 -0.142 0.000 1.395 375 M CA -1.180 54.063 55.300 -0.094 0.000 1.117 375 M CB 0.900 33.406 32.600 -0.157 0.000 1.708 375 M HN 0.363 nan 8.290 nan 0.000 0.468 376 P HA 0.129 nan 4.420 nan 0.000 0.275 376 P C -1.297 175.826 177.300 -0.296 0.000 1.227 376 P CA -0.259 62.770 63.100 -0.118 0.000 0.781 376 P CB 0.731 32.437 31.700 0.010 0.000 0.906 377 V N 2.851 122.563 119.914 -0.337 0.000 2.378 377 V HA 0.524 4.644 4.120 0.000 0.000 0.288 377 V C 0.415 176.190 176.094 -0.532 0.000 1.016 377 V CA -0.816 61.208 62.300 -0.460 0.000 0.840 377 V CB 1.240 32.757 31.823 -0.510 0.000 0.994 377 V HN 0.684 nan 8.190 nan 0.000 0.431 378 A N 3.875 126.338 122.820 -0.596 0.000 2.260 378 A HA 0.836 5.156 4.320 0.000 0.000 0.308 378 A C 0.023 177.348 177.584 -0.432 0.000 1.254 378 A CA -0.265 51.448 52.037 -0.541 0.000 0.874 378 A CB 1.029 19.577 19.000 -0.754 0.000 1.153 378 A HN 0.921 nan 8.150 nan 0.000 0.527 379 S N 1.763 117.270 115.700 -0.321 0.000 2.535 379 S HA 0.717 5.187 4.470 0.000 0.000 0.272 379 S C -0.535 173.958 174.600 -0.180 0.000 1.149 379 S CA 0.434 58.472 58.200 -0.269 0.000 0.888 379 S CB 1.199 64.290 63.200 -0.182 0.000 1.110 379 S HN 2.593 nan 8.310 nan 0.000 0.463 380 G N 1.775 110.455 108.800 -0.199 0.000 2.673 380 G HA2 0.453 4.413 3.960 0.000 0.000 0.566 380 G HA3 0.453 4.413 3.960 0.000 0.000 0.566 380 G C 0.858 175.601 174.900 -0.262 0.000 1.170 380 G CA 0.345 45.338 45.100 -0.178 0.000 1.242 380 G HN 2.197 nan 8.290 nan 0.000 0.568 381 G N 0.072 108.746 108.800 -0.211 0.000 2.198 381 G HA2 -0.006 3.955 3.960 0.000 0.000 0.257 381 G HA3 -0.006 3.955 3.960 0.000 0.000 0.257 381 G C 0.535 175.391 174.900 -0.073 0.000 1.042 381 G CA 0.932 45.915 45.100 -0.194 0.000 0.791 381 G HN 2.227 nan 8.290 nan 0.000 0.502 382 I N -2.224 118.273 120.570 -0.121 0.000 2.707 382 I HA 0.982 5.152 4.170 0.000 0.000 0.309 382 I C 0.192 176.482 176.117 0.288 0.000 1.001 382 I CA -1.451 59.836 61.300 -0.021 0.000 1.129 382 I CB 1.793 39.631 38.000 -0.270 0.000 1.308 382 I HN 0.341 nan 8.210 nan 0.000 0.466 383 H N 0.960 120.395 119.070 0.608 0.000 2.942 383 H HA 0.443 4.999 4.556 0.000 0.000 0.316 383 H C 0.586 176.054 175.328 0.232 0.000 1.323 383 H CA -0.463 55.722 56.048 0.229 0.000 1.144 383 H CB 0.536 30.130 29.762 -0.279 0.000 1.866 383 H HN 0.368 nan 8.280 nan 0.000 0.545 384 V N -2.751 117.308 119.914 0.243 0.000 2.380 384 V HA -0.268 3.852 4.120 0.000 0.000 0.251 384 V C 1.402 177.510 176.094 0.023 0.000 1.063 384 V CA 1.931 64.233 62.300 0.002 0.000 1.055 384 V CB -1.290 30.436 31.823 -0.162 0.000 0.657 384 V HN 0.792 nan 8.190 nan 0.000 0.455 385 W N -0.216 121.236 121.300 0.253 0.000 2.421 385 W HA -0.021 4.640 4.660 0.000 0.000 0.270 385 W C 2.648 179.149 176.519 -0.030 0.000 1.233 385 W CA 1.237 58.633 57.345 0.086 0.000 1.226 385 W CB -0.520 29.008 29.460 0.112 0.000 1.121 385 W HN 0.363 nan 8.180 nan 0.000 0.579 386 H N -0.831 118.381 119.070 0.236 0.000 2.529 386 H HA -0.027 4.529 4.556 0.000 0.000 0.277 386 H C 1.912 177.341 175.328 0.169 0.000 0.999 386 H CA 1.155 57.286 56.048 0.138 0.000 1.256 386 H CB -0.470 29.312 29.762 0.033 0.000 1.402 386 H HN 0.184 nan 8.280 nan 0.000 0.566 387 M N 1.466 121.233 119.600 0.277 0.000 2.073 387 M HA -0.096 4.384 4.480 0.000 0.000 0.258 387 M C -0.928 175.477 176.300 0.175 0.000 1.070 387 M CA 1.751 57.183 55.300 0.220 0.000 1.103 387 M CB -0.924 31.745 32.600 0.115 0.000 1.321 387 M HN 0.069 nan 8.290 nan 0.000 0.405 388 P HA -0.082 nan 4.420 nan 0.000 0.215 388 P C 1.147 178.523 177.300 0.127 0.000 1.157 388 P CA 2.255 65.429 63.100 0.123 0.000 0.868 388 P CB -0.397 31.375 31.700 0.121 0.000 0.788 389 A N -0.722 122.189 122.820 0.151 0.000 1.933 389 A HA -0.167 4.153 4.320 0.000 0.000 0.218 389 A C 2.226 179.883 177.584 0.122 0.000 1.175 389 A CA 1.489 53.600 52.037 0.123 0.000 0.628 389 A CB -1.683 17.403 19.000 0.143 0.000 0.814 389 A HN 0.116 nan 8.150 nan 0.000 0.444 390 L N -0.726 120.612 121.223 0.191 0.000 2.027 390 L HA -0.140 4.200 4.340 0.000 0.000 0.206 390 L C 2.493 179.535 176.870 0.288 0.000 1.074 390 L CA 1.052 56.065 54.840 0.288 0.000 0.745 390 L CB -0.596 41.630 42.059 0.279 0.000 0.898 390 L HN 0.227 nan 8.230 nan 0.000 0.433 391 V N -0.388 119.641 119.914 0.192 0.000 2.407 391 V HA -0.249 3.871 4.120 0.000 0.000 0.248 391 V C 2.583 178.738 176.094 0.102 0.000 1.055 391 V CA 1.693 64.082 62.300 0.148 0.000 1.049 391 V CB -0.519 31.369 31.823 0.108 0.000 0.662 391 V HN 0.476 nan 8.190 nan 0.000 0.455 392 E N 0.287 120.529 120.200 0.071 0.000 2.077 392 E HA -0.192 4.159 4.350 0.000 0.000 0.193 392 E C 2.172 178.749 176.600 -0.039 0.000 0.989 392 E CA 1.583 57.996 56.400 0.022 0.000 0.800 392 E CB -0.095 29.617 29.700 0.019 0.000 0.746 392 E HN 0.604 nan 8.360 nan 0.000 0.452 393 I N -0.408 120.098 120.570 -0.107 0.000 2.233 393 I HA -0.235 3.935 4.170 0.000 0.000 0.243 393 I C 1.936 177.813 176.117 -0.401 0.000 1.093 393 I CA 1.071 62.158 61.300 -0.356 0.000 1.380 393 I CB -0.156 37.463 38.000 -0.636 0.000 1.067 393 I HN 0.028 nan 8.210 nan 0.000 0.413 394 F N 0.278 120.223 119.950 -0.009 0.000 2.656 394 F HA 0.341 4.868 4.527 0.000 0.000 0.291 394 F C 1.637 177.436 175.800 -0.001 0.000 1.122 394 F CA 0.508 58.500 58.000 -0.012 0.000 1.427 394 F CB -0.703 38.286 39.000 -0.018 0.000 1.125 394 F HN 0.137 nan 8.300 nan 0.000 0.583 395 G N 0.858 109.756 108.800 0.162 0.000 2.645 395 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 395 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 395 G C 0.315 175.284 174.900 0.116 0.000 1.322 395 G CA 0.235 45.401 45.100 0.109 0.000 0.898 395 G HN 0.174 nan 8.290 nan 0.000 0.573 396 D N 0.532 120.982 120.400 0.084 0.000 2.183 396 D HA 0.054 4.694 4.640 0.000 0.000 0.203 396 D C 0.997 177.333 176.300 0.061 0.000 0.969 396 D CA 1.268 55.311 54.000 0.071 0.000 0.842 396 D CB -0.116 40.723 40.800 0.065 0.000 0.957 396 D HN 0.374 nan 8.370 nan 0.000 0.484 397 D N 0.784 121.223 120.400 0.065 0.000 2.619 397 D HA 0.468 5.109 4.640 0.000 0.000 0.224 397 D C -0.349 175.963 176.300 0.019 0.000 1.133 397 D CA 0.141 54.166 54.000 0.043 0.000 1.017 397 D CB 0.159 40.988 40.800 0.049 0.000 1.077 397 D HN 0.029 nan 8.370 nan 0.000 0.503 398 A N 0.289 123.093 122.820 -0.026 0.000 2.608 398 A HA 0.537 4.858 4.320 0.000 0.000 0.292 398 A C -1.286 176.210 177.584 -0.146 0.000 1.066 398 A CA -0.750 51.211 52.037 -0.127 0.000 0.676 398 A CB 1.551 20.456 19.000 -0.158 0.000 1.277 398 A HN 0.386 nan 8.150 nan 0.000 0.413 399 C N 1.753 120.912 119.300 -0.235 0.000 2.408 399 C HA 0.799 5.260 4.460 0.000 0.000 0.321 399 C C -0.993 173.873 174.990 -0.207 0.000 1.245 399 C CA -0.573 58.356 59.018 -0.149 0.000 1.523 399 C CB -0.551 27.108 27.740 -0.136 0.000 2.178 399 C HN 0.701 nan 8.230 nan 0.000 0.488 400 L N 5.965 127.126 121.223 -0.103 0.000 2.313 400 L HA 0.540 4.880 4.340 0.000 0.000 0.283 400 L C -0.194 176.570 176.870 -0.175 0.000 1.013 400 L CA -0.189 54.542 54.840 -0.182 0.000 0.816 400 L CB 1.388 43.452 42.059 0.008 0.000 1.236 400 L HN 0.657 nan 8.230 nan 0.000 0.419 401 Q N 2.978 122.525 119.800 -0.422 0.000 2.316 401 Q HA 0.534 4.874 4.340 0.000 0.000 0.264 401 Q C -1.538 174.136 176.000 -0.544 0.000 0.987 401 Q CA -0.464 55.167 55.803 -0.287 0.000 0.852 401 Q CB 2.526 31.164 28.738 -0.167 0.000 1.287 401 Q HN 0.421 nan 8.270 nan 0.000 0.448 402 F N 1.128 121.062 119.950 -0.028 0.000 2.552 402 F HA 0.334 4.861 4.527 0.000 0.000 0.369 402 F C 0.897 176.686 175.800 -0.018 0.000 1.112 402 F CA -0.658 57.324 58.000 -0.030 0.000 1.129 402 F CB 1.177 40.163 39.000 -0.023 0.000 1.360 402 F HN 0.753 nan 8.300 nan 0.000 0.473 403 G N 1.532 110.378 108.800 0.076 0.000 2.654 403 G HA2 -0.004 3.956 3.960 0.000 0.000 0.215 403 G HA3 -0.004 3.956 3.960 0.000 0.000 0.215 403 G C 1.813 176.770 174.900 0.095 0.000 1.310 403 G CA 0.658 45.800 45.100 0.070 0.000 0.866 403 G HN 0.728 nan 8.290 nan 0.000 0.558 404 G N 0.728 109.575 108.800 0.079 0.000 2.503 404 G HA2 -0.023 3.937 3.960 0.000 0.000 0.221 404 G HA3 -0.023 3.937 3.960 0.000 0.000 0.221 404 G C 1.702 176.667 174.900 0.109 0.000 1.131 404 G CA 1.453 46.617 45.100 0.106 0.000 0.756 404 G HN 0.754 nan 8.290 nan 0.000 0.572 405 G N -1.020 107.788 108.800 0.013 0.000 2.625 405 G HA2 0.149 4.109 3.960 0.000 0.000 0.214 405 G HA3 0.149 4.109 3.960 0.000 0.000 0.214 405 G C 1.437 176.447 174.900 0.184 0.000 1.132 405 G CA 1.613 46.645 45.100 -0.114 0.000 0.782 405 G HN 0.437 nan 8.290 nan 0.000 0.538 406 T N 0.012 114.701 114.554 0.224 0.000 3.182 406 T HA 0.102 4.452 4.350 0.000 0.000 0.244 406 T C 1.942 176.767 174.700 0.209 0.000 0.981 406 T CA -0.176 62.041 62.100 0.194 0.000 1.182 406 T CB -0.028 68.908 68.868 0.114 0.000 1.043 406 T HN 0.050 nan 8.240 nan 0.000 0.424 407 L N 1.568 122.892 121.223 0.167 0.000 2.622 407 L HA 0.258 4.598 4.340 0.000 0.000 0.233 407 L C 2.115 179.101 176.870 0.193 0.000 1.156 407 L CA 0.818 55.740 54.840 0.138 0.000 0.866 407 L CB -0.145 41.962 42.059 0.081 0.000 0.980 407 L HN 0.368 nan 8.230 nan 0.000 0.448 408 G N -3.171 105.817 108.800 0.313 0.000 3.159 408 G HA2 -0.048 3.912 3.960 0.000 0.000 0.232 408 G HA3 -0.048 3.912 3.960 0.000 0.000 0.232 408 G C 0.428 175.516 174.900 0.313 0.000 1.116 408 G CA -0.316 45.005 45.100 0.368 0.000 0.767 408 G HN 0.239 nan 8.290 nan 0.000 0.547 409 H N 2.182 121.373 119.070 0.202 0.000 2.928 409 H HA 0.080 4.636 4.556 0.000 0.000 0.338 409 H C -1.098 174.174 175.328 -0.094 0.000 1.047 409 H CA -1.063 54.954 56.048 -0.052 0.000 1.435 409 H CB 2.011 31.762 29.762 -0.019 0.000 1.428 409 H HN 0.021 nan 8.280 nan 0.000 0.590 410 P HA -0.129 nan 4.420 nan 0.000 0.225 410 P C 0.557 178.094 177.300 0.396 0.000 1.148 410 P CA 1.049 64.146 63.100 -0.005 0.000 0.779 410 P CB 0.097 31.705 31.700 -0.153 0.000 0.780 411 W N 0.210 121.706 121.300 0.326 0.000 3.127 411 W HA 0.517 5.177 4.660 0.000 0.000 0.344 411 W C 1.078 177.626 176.519 0.048 0.000 1.151 411 W CA 0.267 57.698 57.345 0.144 0.000 1.765 411 W CB -0.664 28.859 29.460 0.106 0.000 1.085 411 W HN 0.050 nan 8.180 nan 0.000 0.596 412 G N 1.149 110.102 108.800 0.255 0.000 2.610 412 G HA2 -0.292 3.668 3.960 0.000 0.000 0.304 412 G HA3 -0.292 3.668 3.960 0.000 0.000 0.304 412 G C 0.640 175.553 174.900 0.022 0.000 1.309 412 G CA -0.120 45.048 45.100 0.113 0.000 0.906 412 G HN -0.019 nan 8.290 nan 0.000 0.521 413 N N -0.006 118.688 118.700 -0.010 0.000 2.135 413 N HA 0.079 4.820 4.740 0.000 0.000 0.186 413 N C 2.696 178.143 175.510 -0.105 0.000 1.027 413 N CA 2.474 55.497 53.050 -0.045 0.000 0.849 413 N CB -0.671 37.785 38.487 -0.051 0.000 1.002 413 N HN 1.061 nan 8.380 nan 0.000 0.425 414 A N 1.468 124.215 122.820 -0.122 0.000 1.873 414 A HA -0.013 4.307 4.320 0.000 0.000 0.215 414 A C -0.199 177.291 177.584 -0.157 0.000 1.186 414 A CA 1.227 53.178 52.037 -0.144 0.000 0.616 414 A CB -1.494 17.417 19.000 -0.150 0.000 0.823 414 A HN 0.207 nan 8.150 nan 0.000 0.442 415 P HA -0.106 nan 4.420 nan 0.000 0.215 415 P C 1.753 178.710 177.300 -0.572 0.000 1.153 415 P CA 1.756 64.669 63.100 -0.311 0.000 0.853 415 P CB -0.354 31.208 31.700 -0.229 0.000 0.788 416 G N 0.050 108.499 108.800 -0.585 0.000 2.440 416 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 416 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 416 G C 1.654 176.458 174.900 -0.160 0.000 1.154 416 G CA 1.022 45.918 45.100 -0.339 0.000 0.767 416 G HN 0.330 nan 8.290 nan 0.000 0.552 417 A N 1.101 123.833 122.820 -0.146 0.000 1.898 417 A HA 0.307 4.627 4.320 0.000 0.000 0.216 417 A C 2.820 180.329 177.584 -0.126 0.000 1.181 417 A CA 2.228 54.198 52.037 -0.112 0.000 0.620 417 A CB -0.781 18.161 19.000 -0.097 0.000 0.819 417 A HN 0.779 nan 8.150 nan 0.000 0.442 418 A N -0.109 122.628 122.820 -0.138 0.000 1.898 418 A HA 0.187 4.507 4.320 0.000 0.000 0.216 418 A C 2.510 180.029 177.584 -0.107 0.000 1.181 418 A CA 2.012 53.985 52.037 -0.106 0.000 0.620 418 A CB -1.051 17.890 19.000 -0.097 0.000 0.819 418 A HN 1.051 nan 8.150 nan 0.000 0.442 419 A N 0.510 123.244 122.820 -0.144 0.000 1.892 419 A HA -0.280 4.041 4.320 0.000 0.000 0.218 419 A C 1.903 179.401 177.584 -0.142 0.000 1.188 419 A CA 2.057 54.024 52.037 -0.116 0.000 0.631 419 A CB -0.963 18.002 19.000 -0.059 0.000 0.822 419 A HN 0.704 nan 8.150 nan 0.000 0.447 420 N N -1.357 117.223 118.700 -0.201 0.000 2.188 420 N HA -0.157 4.583 4.740 0.000 0.000 0.184 420 N C 1.960 177.336 175.510 -0.224 0.000 1.018 420 N CA 1.380 54.221 53.050 -0.349 0.000 0.858 420 N CB -0.122 38.032 38.487 -0.554 0.000 0.989 420 N HN 0.478 nan 8.380 nan 0.000 0.426 421 R N 1.070 121.489 120.500 -0.135 0.000 2.062 421 R HA 0.028 4.368 4.340 0.000 0.000 0.229 421 R C 1.766 178.041 176.300 -0.042 0.000 1.128 421 R CA 1.003 57.059 56.100 -0.075 0.000 0.960 421 R CB -0.797 29.470 30.300 -0.056 0.000 0.855 421 R HN -0.024 nan 8.270 nan 0.000 0.432 422 V N 1.269 121.171 119.914 -0.021 0.000 2.252 422 V HA -0.289 3.831 4.120 0.000 0.000 0.249 422 V C 2.393 178.484 176.094 -0.005 0.000 1.056 422 V CA 2.164 64.485 62.300 0.035 0.000 1.022 422 V CB -1.117 30.770 31.823 0.108 0.000 0.641 422 V HN 0.578 nan 8.190 nan 0.000 0.445 423 A N -0.241 122.546 122.820 -0.056 0.000 1.892 423 A HA -0.262 4.058 4.320 0.000 0.000 0.218 423 A C 2.195 179.754 177.584 -0.042 0.000 1.188 423 A CA 2.451 54.443 52.037 -0.075 0.000 0.631 423 A CB -0.657 18.262 19.000 -0.135 0.000 0.822 423 A HN 0.522 nan 8.150 nan 0.000 0.447 424 L N -0.382 120.817 121.223 -0.040 0.000 2.093 424 L HA -0.100 4.241 4.340 0.000 0.000 0.208 424 L C 2.140 179.011 176.870 0.003 0.000 1.085 424 L CA 2.376 57.217 54.840 0.001 0.000 0.755 424 L CB -0.486 41.581 42.059 0.012 0.000 0.904 424 L HN 0.498 nan 8.230 nan 0.000 0.435 425 E N -0.235 119.959 120.200 -0.010 0.000 2.072 425 E HA -0.143 4.207 4.350 0.000 0.000 0.190 425 E C 2.206 178.790 176.600 -0.027 0.000 0.982 425 E CA 0.921 57.313 56.400 -0.013 0.000 0.803 425 E CB -0.265 29.426 29.700 -0.015 0.000 0.755 425 E HN 0.664 nan 8.360 nan 0.000 0.453 426 A N 0.956 123.756 122.820 -0.034 0.000 1.883 426 A HA -0.230 4.090 4.320 0.000 0.000 0.217 426 A C 2.435 180.004 177.584 -0.025 0.000 1.186 426 A CA 1.417 53.426 52.037 -0.047 0.000 0.624 426 A CB -0.950 18.023 19.000 -0.044 0.000 0.822 426 A HN 0.365 nan 8.150 nan 0.000 0.444 427 C N -1.297 118.001 119.300 -0.005 0.000 2.435 427 C HA -0.040 4.420 4.460 0.000 0.000 0.279 427 C C 3.021 178.022 174.990 0.017 0.000 1.321 427 C CA 1.460 60.487 59.018 0.015 0.000 1.752 427 C CB -1.435 26.327 27.740 0.037 0.000 1.959 427 C HN 0.658 nan 8.230 nan 0.000 0.500 428 T N -0.033 114.530 114.554 0.014 0.000 2.812 428 T HA -0.205 4.145 4.350 0.000 0.000 0.264 428 T C 1.877 176.579 174.700 0.004 0.000 1.042 428 T CA 1.397 63.507 62.100 0.017 0.000 1.140 428 T CB -0.318 68.561 68.868 0.018 0.000 0.870 428 T HN 0.653 nan 8.240 nan 0.000 0.445 429 Q N 0.730 120.523 119.800 -0.012 0.000 2.050 429 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 429 Q C 2.527 178.516 176.000 -0.018 0.000 0.980 429 Q CA 1.522 57.311 55.803 -0.023 0.000 0.840 429 Q CB -0.312 28.397 28.738 -0.048 0.000 0.898 429 Q HN 0.513 nan 8.270 nan 0.000 0.424 430 A N 1.456 124.267 122.820 -0.016 0.000 1.883 430 A HA -0.235 4.086 4.320 0.000 0.000 0.217 430 A C 2.178 179.763 177.584 0.002 0.000 1.186 430 A CA 1.605 53.637 52.037 -0.008 0.000 0.624 430 A CB -0.783 18.216 19.000 -0.001 0.000 0.822 430 A HN 0.380 nan 8.150 nan 0.000 0.444 431 R N 0.036 120.541 120.500 0.009 0.000 2.091 431 R HA -0.143 4.197 4.340 0.000 0.000 0.238 431 R C 1.834 178.140 176.300 0.010 0.000 1.136 431 R CA 1.881 57.989 56.100 0.014 0.000 0.959 431 R CB -0.539 29.774 30.300 0.023 0.000 0.856 431 R HN 0.762 nan 8.270 nan 0.000 0.437 432 N N 0.086 118.790 118.700 0.006 0.000 2.270 432 N HA -0.126 4.614 4.740 0.000 0.000 0.181 432 N C 0.969 176.478 175.510 -0.001 0.000 1.016 432 N CA 0.749 53.801 53.050 0.004 0.000 0.870 432 N CB 0.026 38.514 38.487 0.002 0.000 0.979 432 N HN 0.347 nan 8.380 nan 0.000 0.431 433 E N -0.155 120.042 120.200 -0.005 0.000 2.511 433 E HA 0.013 4.363 4.350 0.000 0.000 0.196 433 E C 0.925 177.524 176.600 -0.003 0.000 1.066 433 E CA 0.116 56.512 56.400 -0.007 0.000 0.871 433 E CB 0.143 29.835 29.700 -0.013 0.000 0.863 433 E HN 0.467 nan 8.360 nan 0.000 0.520 434 G N 1.609 110.410 108.800 0.002 0.000 2.175 434 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 434 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 434 G C 0.218 175.122 174.900 0.006 0.000 0.982 434 G CA -0.356 44.746 45.100 0.004 0.000 0.641 434 G HN 0.107 nan 8.290 nan 0.000 0.527 435 R N 0.781 121.285 120.500 0.006 0.000 2.590 435 R HA 0.288 4.628 4.340 0.000 0.000 0.274 435 R C -0.567 175.742 176.300 0.014 0.000 1.061 435 R CA -0.076 56.030 56.100 0.010 0.000 1.081 435 R CB 0.523 30.829 30.300 0.010 0.000 0.984 435 R HN 0.265 nan 8.270 nan 0.000 0.448 436 D N 3.289 123.699 120.400 0.016 0.000 2.411 436 D HA 0.073 4.713 4.640 0.000 0.000 0.225 436 D C 1.113 177.428 176.300 0.026 0.000 1.156 436 D CA -0.188 53.822 54.000 0.018 0.000 0.874 436 D CB 0.578 41.387 40.800 0.015 0.000 1.034 436 D HN 0.420 nan 8.370 nan 0.000 0.502 437 L N 3.079 124.320 121.223 0.029 0.000 2.127 437 L HA -0.154 4.186 4.340 0.000 0.000 0.211 437 L C 2.359 179.257 176.870 0.046 0.000 1.089 437 L CA 1.208 56.073 54.840 0.041 0.000 0.757 437 L CB -0.374 41.712 42.059 0.046 0.000 0.899 437 L HN 0.479 nan 8.230 nan 0.000 0.434 438 A N -0.035 122.806 122.820 0.034 0.000 1.933 438 A HA -0.215 4.105 4.320 0.000 0.000 0.218 438 A C 2.349 179.954 177.584 0.035 0.000 1.175 438 A CA 1.746 53.802 52.037 0.032 0.000 0.628 438 A CB -0.309 18.702 19.000 0.018 0.000 0.814 438 A HN 0.269 nan 8.150 nan 0.000 0.444 439 R N -0.770 119.749 120.500 0.031 0.000 2.105 439 R HA 0.146 4.486 4.340 0.000 0.000 0.214 439 R C 1.500 177.823 176.300 0.039 0.000 1.091 439 R CA 1.361 57.479 56.100 0.030 0.000 1.007 439 R CB -0.050 30.263 30.300 0.022 0.000 0.912 439 R HN 0.619 nan 8.270 nan 0.000 0.450 440 E N -0.885 119.340 120.200 0.042 0.000 2.481 440 E HA 0.149 4.499 4.350 0.000 0.000 0.198 440 E C 1.434 178.072 176.600 0.064 0.000 1.027 440 E CA 0.260 56.688 56.400 0.046 0.000 0.900 440 E CB 0.743 30.463 29.700 0.035 0.000 0.993 440 E HN 0.398 nan 8.360 nan 0.000 0.482 441 G N 1.490 110.335 108.800 0.075 0.000 2.476 441 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 441 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 441 G C 1.546 176.530 174.900 0.140 0.000 1.164 441 G CA 0.891 46.050 45.100 0.098 0.000 0.768 441 G HN 0.397 nan 8.290 nan 0.000 0.560 442 G N 0.696 109.597 108.800 0.168 0.000 2.469 442 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 442 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 442 G C 1.485 176.516 174.900 0.219 0.000 1.136 442 G CA 1.456 46.706 45.100 0.249 0.000 0.759 442 G HN 0.370 nan 8.290 nan 0.000 0.562 443 D N -0.056 120.423 120.400 0.131 0.000 2.149 443 D HA -0.039 4.601 4.640 0.000 0.000 0.201 443 D C 2.783 179.129 176.300 0.077 0.000 0.972 443 D CA 0.451 54.511 54.000 0.099 0.000 0.835 443 D CB -0.344 40.495 40.800 0.065 0.000 0.966 443 D HN 0.212 nan 8.370 nan 0.000 0.476 444 V N 1.580 121.533 119.914 0.065 0.000 2.287 444 V HA -0.225 3.895 4.120 0.000 0.000 0.248 444 V C 2.440 178.545 176.094 0.018 0.000 1.053 444 V CA 1.084 63.405 62.300 0.034 0.000 1.027 444 V CB -0.245 31.595 31.823 0.029 0.000 0.646 444 V HN 0.183 nan 8.190 nan 0.000 0.447 445 I N -0.259 120.322 120.570 0.019 0.000 2.202 445 I HA -0.170 4.000 4.170 0.000 0.000 0.242 445 I C 2.649 178.712 176.117 -0.090 0.000 1.091 445 I CA 1.544 62.786 61.300 -0.096 0.000 1.368 445 I CB -1.263 36.601 38.000 -0.227 0.000 1.058 445 I HN 0.298 nan 8.210 nan 0.000 0.410 446 R N 0.400 120.932 120.500 0.053 0.000 2.103 446 R HA -0.159 4.181 4.340 0.000 0.000 0.242 446 R C 2.544 178.885 176.300 0.069 0.000 1.142 446 R CA 1.850 58.015 56.100 0.108 0.000 0.960 446 R CB -0.252 30.162 30.300 0.189 0.000 0.858 446 R HN 0.291 nan 8.270 nan 0.000 0.439 447 S N 0.379 116.114 115.700 0.059 0.000 2.348 447 S HA -0.167 4.303 4.470 0.000 0.000 0.221 447 S C 2.050 176.704 174.600 0.090 0.000 1.033 447 S CA 1.316 59.552 58.200 0.060 0.000 1.010 447 S CB -0.238 62.980 63.200 0.031 0.000 0.891 447 S HN 0.514 nan 8.310 nan 0.000 0.442 448 A N 0.464 123.322 122.820 0.064 0.000 1.940 448 A HA -0.172 4.148 4.320 0.000 0.000 0.219 448 A C 2.409 180.082 177.584 0.150 0.000 1.176 448 A CA 1.626 53.742 52.037 0.131 0.000 0.631 448 A CB -1.324 17.708 19.000 0.054 0.000 0.814 448 A HN 0.628 nan 8.150 nan 0.000 0.446 449 C N -0.614 118.705 119.300 0.031 0.000 2.413 449 C HA -0.097 4.363 4.460 0.000 0.000 0.276 449 C C 2.696 177.712 174.990 0.043 0.000 1.236 449 C CA 1.336 60.352 59.018 -0.004 0.000 1.735 449 C CB -0.831 26.889 27.740 -0.033 0.000 2.031 449 C HN 0.612 nan 8.230 nan 0.000 0.474 450 K N -0.902 119.550 120.400 0.088 0.000 2.209 450 K HA -0.189 4.131 4.320 0.000 0.000 0.204 450 K C 1.837 178.519 176.600 0.136 0.000 1.048 450 K CA 1.510 57.856 56.287 0.097 0.000 0.940 450 K CB -0.225 32.339 32.500 0.105 0.000 0.729 450 K HN 0.791 nan 8.250 nan 0.000 0.451 451 W N 0.574 121.867 121.300 -0.012 0.000 2.588 451 W HA 0.115 4.775 4.660 0.000 0.000 0.277 451 W C 0.418 176.933 176.519 -0.006 0.000 1.221 451 W CA 0.392 57.733 57.345 -0.008 0.000 1.355 451 W CB 0.230 29.683 29.460 -0.012 0.000 1.083 451 W HN -0.153 nan 8.180 nan 0.000 0.581 452 S N 1.103 116.687 115.700 -0.193 0.000 2.474 452 S HA 0.328 4.798 4.470 0.000 0.000 0.321 452 S C -1.640 172.837 174.600 -0.204 0.000 1.080 452 S CA -1.593 56.363 58.200 -0.406 0.000 1.106 452 S CB 1.435 64.532 63.200 -0.172 0.000 0.984 452 S HN -0.129 nan 8.310 nan 0.000 0.464 453 P HA -0.035 nan 4.420 nan 0.000 0.218 453 P C 0.853 178.070 177.300 -0.138 0.000 1.149 453 P CA 1.013 64.099 63.100 -0.024 0.000 0.817 453 P CB 0.196 31.982 31.700 0.143 0.000 0.785 454 E N -0.483 119.624 120.200 -0.155 0.000 2.051 454 E HA -0.150 4.200 4.350 0.000 0.000 0.192 454 E C 1.873 178.339 176.600 -0.224 0.000 0.991 454 E CA 0.769 56.987 56.400 -0.304 0.000 0.799 454 E CB -1.284 28.309 29.700 -0.178 0.000 0.748 454 E HN 0.094 nan 8.360 nan 0.000 0.449 455 L N 0.636 121.763 121.223 -0.160 0.000 2.046 455 L HA -0.072 4.268 4.340 0.000 0.000 0.208 455 L C 2.060 178.813 176.870 -0.195 0.000 1.077 455 L CA 2.079 56.832 54.840 -0.145 0.000 0.747 455 L CB -1.015 40.983 42.059 -0.102 0.000 0.896 455 L HN 0.121 nan 8.230 nan 0.000 0.432 456 A N -0.404 122.309 122.820 -0.178 0.000 1.917 456 A HA -0.192 4.128 4.320 0.000 0.000 0.219 456 A C 2.449 179.898 177.584 -0.225 0.000 1.182 456 A CA 2.154 54.099 52.037 -0.153 0.000 0.633 456 A CB -1.220 17.729 19.000 -0.086 0.000 0.819 456 A HN 0.591 nan 8.150 nan 0.000 0.448 457 A N -0.526 122.062 122.820 -0.386 0.000 1.969 457 A HA 0.233 4.553 4.320 0.000 0.000 0.218 457 A C 2.456 179.645 177.584 -0.658 0.000 1.169 457 A CA 1.897 53.593 52.037 -0.569 0.000 0.635 457 A CB -0.837 17.515 19.000 -1.080 0.000 0.810 457 A HN 1.024 nan 8.150 nan 0.000 0.445 458 A N -1.014 121.460 122.820 -0.577 0.000 1.897 458 A HA -0.115 4.205 4.320 0.000 0.000 0.215 458 A C 2.271 179.718 177.584 -0.228 0.000 1.181 458 A CA 1.496 53.250 52.037 -0.472 0.000 0.620 458 A CB -1.234 17.735 19.000 -0.053 0.000 0.821 458 A HN 0.567 nan 8.150 nan 0.000 0.443 459 C N -0.611 118.579 119.300 -0.184 0.000 2.413 459 C HA -0.090 4.370 4.460 0.000 0.000 0.276 459 C C 2.743 177.869 174.990 0.227 0.000 1.248 459 C CA 1.257 60.267 59.018 -0.013 0.000 1.742 459 C CB -1.019 26.620 27.740 -0.169 0.000 2.017 459 C HN 0.580 nan 8.230 nan 0.000 0.481 460 E N 0.525 120.715 120.200 -0.016 0.000 2.051 460 E HA -0.133 4.217 4.350 0.000 0.000 0.192 460 E C 2.319 178.830 176.600 -0.148 0.000 0.991 460 E CA 1.028 57.397 56.400 -0.051 0.000 0.799 460 E CB -0.659 28.977 29.700 -0.107 0.000 0.748 460 E HN 0.468 nan 8.360 nan 0.000 0.449 461 V N -0.213 119.479 119.914 -0.370 0.000 2.407 461 V HA -0.205 3.915 4.120 0.000 0.000 0.248 461 V C 1.546 177.363 176.094 -0.462 0.000 1.055 461 V CA 1.402 63.349 62.300 -0.589 0.000 1.049 461 V CB -0.315 30.827 31.823 -1.136 0.000 0.662 461 V HN 0.352 nan 8.190 nan 0.000 0.455 462 W N -0.653 120.582 121.300 -0.108 0.000 3.005 462 W HA 0.321 4.981 4.660 0.000 0.000 0.374 462 W C 1.919 178.327 176.519 -0.185 0.000 1.076 462 W CA -0.856 56.344 57.345 -0.242 0.000 1.794 462 W CB -0.294 28.820 29.460 -0.577 0.000 1.113 462 W HN 0.249 nan 8.180 nan 0.000 0.584 463 K N 1.133 121.606 120.400 0.120 0.000 2.089 463 K HA -0.253 4.068 4.320 0.000 0.000 0.210 463 K C 1.464 177.899 176.600 -0.274 0.000 1.048 463 K CA 1.898 58.089 56.287 -0.161 0.000 0.926 463 K CB 0.258 32.702 32.500 -0.092 0.000 0.714 463 K HN -0.164 nan 8.250 nan 0.000 0.448 464 E N 0.176 120.299 120.200 -0.128 0.000 2.358 464 E HA 0.014 4.364 4.350 0.000 0.000 0.195 464 E C -0.023 176.524 176.600 -0.089 0.000 1.010 464 E CA 0.278 56.607 56.400 -0.118 0.000 0.856 464 E CB 0.167 29.820 29.700 -0.078 0.000 0.795 464 E HN 0.212 nan 8.360 nan 0.000 0.504 465 I N 1.751 122.306 120.570 -0.025 0.000 2.379 465 I HA 0.179 4.349 4.170 0.000 0.000 0.290 465 I C 0.262 176.397 176.117 0.028 0.000 1.063 465 I CA 0.112 61.412 61.300 0.000 0.000 1.351 465 I CB 0.301 38.364 38.000 0.103 0.000 1.410 465 I HN -0.162 nan 8.210 nan 0.000 0.505 466 K N 5.348 125.623 120.400 -0.209 0.000 2.482 466 K HA 0.608 4.928 4.320 0.000 0.000 0.257 466 K C -1.505 174.848 176.600 -0.412 0.000 0.969 466 K CA -0.575 55.629 56.287 -0.138 0.000 0.842 466 K CB 2.586 35.045 32.500 -0.067 0.000 1.359 466 K HN 0.177 nan 8.250 nan 0.000 0.441 467 F N 1.563 121.621 119.950 0.180 0.000 2.552 467 F HA 0.306 4.833 4.527 0.000 0.000 0.369 467 F C -0.522 175.391 175.800 0.188 0.000 1.112 467 F CA -0.505 57.633 58.000 0.229 0.000 1.129 467 F CB 1.532 40.672 39.000 0.235 0.000 1.360 467 F HN 0.298 nan 8.300 nan 0.000 0.473 468 E N 3.377 123.640 120.200 0.105 0.000 2.235 468 E HA 0.580 4.930 4.350 0.000 0.000 0.252 468 E C -1.303 175.148 176.600 -0.249 0.000 0.886 468 E CA -0.400 56.000 56.400 0.001 0.000 0.767 468 E CB 1.667 31.330 29.700 -0.062 0.000 1.205 468 E HN 0.321 nan 8.360 nan 0.000 0.421 469 F N 0.534 120.533 119.950 0.081 0.000 2.626 469 F HA 0.201 4.728 4.527 0.000 0.000 0.311 469 F C -0.073 175.758 175.800 0.052 0.000 1.088 469 F CA -1.179 56.860 58.000 0.066 0.000 0.949 469 F CB 1.522 40.567 39.000 0.075 0.000 1.322 469 F HN 0.244 nan 8.300 nan 0.000 0.461 470 D N 1.008 121.559 120.400 0.252 0.000 2.417 470 D HA 0.148 4.789 4.640 0.000 0.000 0.250 470 D C -0.422 175.963 176.300 0.141 0.000 1.166 470 D CA 0.357 54.448 54.000 0.152 0.000 0.881 470 D CB 0.828 41.698 40.800 0.117 0.000 1.164 470 D HN 0.416 nan 8.370 nan 0.000 0.467 471 T N 5.615 120.234 114.554 0.109 0.000 2.870 471 T HA 0.088 4.438 4.350 0.000 0.000 0.300 471 T C 1.408 176.154 174.700 0.076 0.000 0.989 471 T CA -0.676 61.479 62.100 0.092 0.000 1.139 471 T CB 0.760 69.679 68.868 0.085 0.000 0.920 471 T HN 0.311 nan 8.240 nan 0.000 0.537 472 I N 1.621 122.231 120.570 0.065 0.000 2.385 472 I HA 0.036 4.206 4.170 0.000 0.000 0.244 472 I C 1.488 177.647 176.117 0.070 0.000 1.089 472 I CA 0.808 62.142 61.300 0.057 0.000 1.410 472 I CB -0.707 37.315 38.000 0.035 0.000 1.117 472 I HN 0.573 nan 8.210 nan 0.000 0.429 473 D N 2.728 123.174 120.400 0.077 0.000 2.767 473 D HA 0.042 4.682 4.640 0.000 0.000 0.231 473 D C 0.210 176.593 176.300 0.139 0.000 1.105 473 D CA 0.137 54.203 54.000 0.109 0.000 1.024 473 D CB -0.320 40.537 40.800 0.094 0.000 1.123 473 D HN 0.062 nan 8.370 nan 0.000 0.470 474 K N 0.914 121.383 120.400 0.116 0.000 2.168 474 K HA 0.291 4.611 4.320 0.000 0.000 0.258 474 K C 0.698 177.372 176.600 0.124 0.000 1.010 474 K CA -0.710 55.641 56.287 0.106 0.000 0.929 474 K CB 1.200 33.746 32.500 0.077 0.000 0.998 474 K HN 0.252 nan 8.250 nan 0.000 0.479 475 L N 0.000 121.286 121.223 0.104 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.897 54.840 0.094 0.000 0.813 475 L CB 0.000 42.089 42.059 0.049 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502