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 2gvl_1_A DATA FIRST_RESID 9 DATA SEQUENCE FNILLATDSY KVTHYKQYPP NTSKVYSYFE CREXXXXXXX XXXXXYEETV DATA SEQUENCE FYGLQYILNK YLKGKVVTKE KIQEAKEVYR EHFQDDVFNE RGWNYILEKY DATA SEQUENCE DGHLPIEVKA VPEGSVIPRG NVLFTVENTD PECYWLTNWI ETILVQSWYP DATA SEQUENCE ITVATNSREQ KKILAKYLLE TSGNLDGLEY KLHDFGYRGV SSQETAGIGA DATA SEQUENCE SAHLVNFKGT DTVAGIALIK KYYGTKDPVP GYSVPAAEHS TITAWGKDHE DATA SEQUENCE KDAFEHIVTQ FSSVPVSVVS DSYDIYNACE KIWGEDLRHL IVSRSTEAPL DATA SEQUENCE IIRPDSGNPL DTVLKVLDIL GKKFPVTENS KGYKLLPPYL RVIQGDGVDI DATA SEQUENCE NTLQEIVEGX KQKKWSIENV SFGSGGALLQ KLTRDLLNCS FKCSYVVTNG DATA SEQUENCE LGVNVFKDPV ADPNKRSKKG RLSLHRTPAG NFVTLEEGKG DLEEYGHDLL DATA SEQUENCE HTVFKNGKVT KSYSFDEVRK NAQLNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.793 175.800 -0.012 0.000 0.967 9 F CA 0.000 58.011 58.000 0.018 0.000 1.383 9 F CB 0.000 39.067 39.000 0.111 0.000 1.145 10 N N 6.871 125.164 118.700 -0.678 0.000 2.479 10 N HA 0.308 5.053 4.740 0.010 0.000 0.261 10 N C 0.438 175.546 175.510 -0.671 0.000 0.979 10 N CA -0.445 52.309 53.050 -0.494 0.000 0.930 10 N CB 1.359 39.622 38.487 -0.374 0.000 1.172 10 N HN 0.903 nan 8.380 nan 0.000 0.499 11 I N 2.896 123.271 120.570 -0.326 0.000 2.676 11 I HA -0.151 4.025 4.170 0.010 0.000 0.259 11 I C 0.780 176.888 176.117 -0.014 0.000 1.194 11 I CA 0.679 61.925 61.300 -0.091 0.000 1.473 11 I CB 0.348 38.449 38.000 0.168 0.000 1.096 11 I HN 0.476 nan 8.210 nan 0.000 0.443 12 L N 0.325 121.400 121.223 -0.247 0.000 2.275 12 L HA -0.147 4.199 4.340 0.010 0.000 0.215 12 L C 2.130 179.149 176.870 0.248 0.000 1.119 12 L CA 1.486 56.227 54.840 -0.165 0.000 0.790 12 L CB -0.546 41.157 42.059 -0.593 0.000 0.919 12 L HN 0.235 nan 8.230 nan 0.000 0.443 13 L N -1.434 119.746 121.223 -0.072 0.000 2.463 13 L HA 0.177 4.523 4.340 0.010 0.000 0.219 13 L C 1.642 178.442 176.870 -0.117 0.000 1.088 13 L CA 0.203 54.956 54.840 -0.145 0.000 0.849 13 L CB -0.301 41.531 42.059 -0.378 0.000 1.012 13 L HN 0.123 nan 8.230 nan 0.000 0.468 14 A N 0.013 122.747 122.820 -0.143 0.000 3.019 14 A HA 0.312 4.638 4.320 0.010 0.000 0.262 14 A C 0.364 177.931 177.584 -0.027 0.000 1.509 14 A CA 0.302 52.267 52.037 -0.121 0.000 1.159 14 A CB -0.535 18.394 19.000 -0.119 0.000 1.042 14 A HN 0.191 nan 8.150 nan 0.000 0.641 15 T N -0.850 113.650 114.554 -0.091 0.000 2.883 15 T HA 0.312 4.668 4.350 0.010 0.000 0.296 15 T C -1.190 173.333 174.700 -0.295 0.000 1.117 15 T CA -0.692 61.264 62.100 -0.241 0.000 1.006 15 T CB 0.965 69.495 68.868 -0.563 0.000 1.191 15 T HN 0.306 nan 8.240 nan 0.000 0.508 16 D N 2.464 122.637 120.400 -0.378 0.000 2.472 16 D HA 0.029 4.675 4.640 0.010 0.000 0.248 16 D C 1.553 177.514 176.300 -0.565 0.000 1.174 16 D CA 0.452 54.178 54.000 -0.458 0.000 0.883 16 D CB 1.376 41.765 40.800 -0.685 0.000 1.149 16 D HN 0.668 nan 8.370 nan 0.000 0.488 17 S N 3.292 118.846 115.700 -0.243 0.000 2.387 17 S HA -0.309 4.167 4.470 0.010 0.000 0.230 17 S C 1.979 176.614 174.600 0.059 0.000 1.035 17 S CA 1.252 59.429 58.200 -0.039 0.000 1.014 17 S CB -0.709 62.549 63.200 0.097 0.000 0.836 17 S HN 0.684 nan 8.310 nan 0.000 0.466 18 Y N 1.368 121.713 120.300 0.075 0.000 2.421 18 Y HA 0.291 4.847 4.550 0.010 0.000 0.292 18 Y C 1.888 177.533 175.900 -0.424 0.000 1.136 18 Y CA 0.515 58.625 58.100 0.017 0.000 1.255 18 Y CB -0.652 37.837 38.460 0.049 0.000 0.991 18 Y HN 0.136 nan 8.280 nan 0.000 0.552 19 K N 0.527 120.344 120.400 -0.971 0.000 2.442 19 K HA -0.043 4.282 4.320 0.010 0.000 0.198 19 K C 1.822 177.990 176.600 -0.721 0.000 1.042 19 K CA 0.890 56.479 56.287 -1.163 0.000 0.958 19 K CB -0.133 31.812 32.500 -0.925 0.000 0.766 19 K HN 0.291 nan 8.250 nan 0.000 0.474 20 V N 1.443 120.980 119.914 -0.627 0.000 2.469 20 V HA -0.255 3.870 4.120 0.010 0.000 0.251 20 V C 2.344 178.432 176.094 -0.010 0.000 1.064 20 V CA 2.386 64.476 62.300 -0.350 0.000 1.066 20 V CB -0.716 30.832 31.823 -0.458 0.000 0.667 20 V HN 0.557 nan 8.190 nan 0.000 0.461 21 T N -4.145 110.341 114.554 -0.114 0.000 3.081 21 T HA -0.036 4.320 4.350 0.010 0.000 0.250 21 T C 1.600 176.336 174.700 0.060 0.000 1.100 21 T CA 0.316 62.391 62.100 -0.041 0.000 1.038 21 T CB -0.312 68.469 68.868 -0.145 0.000 0.962 21 T HN 0.459 nan 8.240 nan 0.000 0.516 22 H N 1.203 120.303 119.070 0.051 0.000 2.457 22 H HA 0.019 4.581 4.556 0.010 0.000 0.294 22 H C 1.790 177.173 175.328 0.092 0.000 1.064 22 H CA 1.033 57.089 56.048 0.014 0.000 1.330 22 H CB -0.861 28.967 29.762 0.109 0.000 1.395 22 H HN 0.828 nan 8.280 nan 0.000 0.541 23 Y N 0.464 120.942 120.300 0.297 0.000 2.384 23 Y HA -0.066 4.490 4.550 0.010 0.000 0.289 23 Y C 1.540 177.635 175.900 0.324 0.000 1.152 23 Y CA 0.902 59.197 58.100 0.325 0.000 1.258 23 Y CB -0.148 38.286 38.460 -0.043 0.000 0.979 23 Y HN -0.057 nan 8.280 nan 0.000 0.549 24 K N 0.199 120.280 120.400 -0.532 0.000 2.374 24 K HA 0.101 4.426 4.320 0.010 0.000 0.196 24 K C 1.085 177.574 176.600 -0.186 0.000 1.023 24 K CA 0.236 56.258 56.287 -0.442 0.000 1.103 24 K CB 0.218 32.328 32.500 -0.650 0.000 0.848 24 K HN 0.561 nan 8.250 nan 0.000 0.528 25 Q N -0.832 118.876 119.800 -0.153 0.000 2.350 25 Q HA 0.107 4.453 4.340 0.010 0.000 0.225 25 Q C -0.241 175.644 176.000 -0.192 0.000 0.878 25 Q CA -0.047 55.630 55.803 -0.209 0.000 0.935 25 Q CB 0.444 28.996 28.738 -0.310 0.000 1.099 25 Q HN 0.211 nan 8.270 nan 0.000 0.527 26 Y N 2.047 122.385 120.300 0.065 0.000 2.457 26 Y HA 0.081 4.636 4.550 0.009 0.000 0.341 26 Y C -1.759 174.145 175.900 0.008 0.000 1.240 26 Y CA -2.086 56.059 58.100 0.075 0.000 1.437 26 Y CB -0.066 38.521 38.460 0.212 0.000 1.328 26 Y HN 0.018 nan 8.280 nan 0.000 0.588 27 P HA 0.014 nan 4.420 nan 0.000 0.264 27 P C -2.541 174.765 177.300 0.010 0.000 1.183 27 P CA -0.816 62.315 63.100 0.051 0.000 0.763 27 P CB -0.029 31.688 31.700 0.029 0.000 0.807 28 P HA -0.004 nan 4.420 nan 0.000 0.266 28 P C -0.065 177.185 177.300 -0.084 0.000 1.195 28 P CA 0.462 63.533 63.100 -0.048 0.000 0.768 28 P CB 0.164 31.846 31.700 -0.030 0.000 0.838 29 N N -1.332 117.290 118.700 -0.130 0.000 2.815 29 N HA -0.115 4.631 4.740 0.010 0.000 0.249 29 N C -0.777 174.627 175.510 -0.176 0.000 1.114 29 N CA 0.927 53.894 53.050 -0.137 0.000 0.717 29 N CB -2.245 36.193 38.487 -0.081 0.000 1.074 29 N HN 0.368 nan 8.380 nan 0.000 0.555 30 T N 0.280 114.663 114.554 -0.285 0.000 2.743 30 T HA 0.355 4.711 4.350 0.010 0.000 0.293 30 T C 1.402 175.881 174.700 -0.368 0.000 0.945 30 T CA 0.134 62.054 62.100 -0.299 0.000 1.030 30 T CB 1.148 69.843 68.868 -0.288 0.000 0.912 30 T HN 0.325 nan 8.240 nan 0.000 0.483 31 S N 2.269 117.865 115.700 -0.174 0.000 2.505 31 S HA 0.267 4.743 4.470 0.010 0.000 0.216 31 S C 0.411 175.012 174.600 0.001 0.000 1.018 31 S CA -0.436 57.717 58.200 -0.078 0.000 0.911 31 S CB 0.169 63.341 63.200 -0.047 0.000 0.818 31 S HN 0.499 nan 8.310 nan 0.000 0.497 32 K N 1.087 121.477 120.400 -0.016 0.000 2.507 32 K HA 0.628 4.954 4.320 0.010 0.000 0.251 32 K C -1.990 174.625 176.600 0.023 0.000 0.943 32 K CA -0.495 55.812 56.287 0.034 0.000 0.794 32 K CB 2.236 34.772 32.500 0.060 0.000 1.188 32 K HN 0.010 nan 8.250 nan 0.000 0.428 33 V N 5.333 125.287 119.914 0.067 0.000 2.444 33 V HA 0.395 4.521 4.120 0.010 0.000 0.294 33 V C -1.452 174.772 176.094 0.216 0.000 1.022 33 V CA -0.776 61.577 62.300 0.089 0.000 0.850 33 V CB 1.191 33.003 31.823 -0.017 0.000 0.992 33 V HN 0.776 nan 8.190 nan 0.000 0.426 34 Y N 3.864 124.250 120.300 0.142 0.000 2.328 34 Y HA 0.716 5.273 4.550 0.011 0.000 0.336 34 Y C 0.073 176.056 175.900 0.138 0.000 0.960 34 Y CA 0.013 58.219 58.100 0.177 0.000 1.134 34 Y CB 1.759 40.391 38.460 0.287 0.000 1.166 34 Y HN 0.622 nan 8.280 nan 0.000 0.464 35 S N 5.424 120.997 115.700 -0.212 0.000 2.599 35 S HA 0.591 5.067 4.470 0.010 0.000 0.294 35 S C -1.696 172.582 174.600 -0.538 0.000 1.094 35 S CA -0.668 57.321 58.200 -0.353 0.000 0.931 35 S CB 1.473 64.358 63.200 -0.524 0.000 1.093 35 S HN 0.692 nan 8.310 nan 0.000 0.488 36 Y N -0.280 119.597 120.300 -0.706 0.000 2.581 36 Y HA 0.822 5.378 4.550 0.010 0.000 0.345 36 Y C -1.629 173.961 175.900 -0.517 0.000 1.036 36 Y CA -1.536 56.250 58.100 -0.524 0.000 1.042 36 Y CB 0.956 39.248 38.460 -0.281 0.000 1.289 36 Y HN 0.570 nan 8.280 nan 0.000 0.471 37 F N 2.791 122.313 119.950 -0.713 0.000 2.495 37 F HA 0.603 5.137 4.527 0.012 0.000 0.327 37 F C -0.912 174.697 175.800 -0.319 0.000 1.103 37 F CA -0.378 57.204 58.000 -0.696 0.000 0.949 37 F CB 1.435 39.678 39.000 -1.261 0.000 1.142 37 F HN 0.787 nan 8.300 nan 0.000 0.457 38 E N 3.693 123.497 120.200 -0.661 0.000 2.383 38 E HA 0.416 4.772 4.350 0.010 0.000 0.275 38 E C -1.800 174.549 176.600 -0.418 0.000 0.918 38 E CA -1.121 55.115 56.400 -0.273 0.000 0.764 38 E CB 1.411 31.119 29.700 0.013 0.000 1.252 38 E HN 0.526 nan 8.360 nan 0.000 0.449 39 C N 2.727 121.958 119.300 -0.114 0.000 2.145 39 C HA 0.332 4.798 4.460 0.010 0.000 0.374 39 C C 0.625 175.591 174.990 -0.040 0.000 1.035 39 C CA -0.443 58.540 59.018 -0.059 0.000 1.431 39 C CB -1.870 25.913 27.740 0.073 0.000 1.789 39 C HN 0.638 nan 8.230 nan 0.000 0.483 40 R N 2.072 122.526 120.500 -0.078 0.000 2.640 40 R HA 0.036 4.382 4.340 0.010 0.000 0.270 40 R C 0.746 177.043 176.300 -0.005 0.000 1.024 40 R CA 0.393 56.473 56.100 -0.034 0.000 1.085 40 R CB 0.483 30.755 30.300 -0.047 0.000 0.963 40 R HN 0.753 nan 8.270 nan 0.000 0.426 55 E N -0.712 119.555 120.200 0.112 0.000 2.371 55 E HA 0.061 4.416 4.350 0.010 0.000 0.194 55 E C 0.014 176.657 176.600 0.072 0.000 1.012 55 E CA 0.578 57.028 56.400 0.082 0.000 0.860 55 E CB 0.705 30.436 29.700 0.050 0.000 0.811 55 E HN 0.528 nan 8.360 nan 0.000 0.502 56 E N 0.369 120.617 120.200 0.081 0.000 2.249 56 E HA 0.400 4.756 4.350 0.010 0.000 0.263 56 E C -1.092 175.562 176.600 0.091 0.000 0.950 56 E CA -0.673 55.761 56.400 0.057 0.000 0.827 56 E CB 2.261 31.984 29.700 0.038 0.000 1.220 56 E HN -0.148 nan 8.360 nan 0.000 0.411 57 T N 0.727 115.319 114.554 0.063 0.000 2.991 57 T HA 0.235 4.590 4.350 0.010 0.000 0.303 57 T C -1.092 173.662 174.700 0.090 0.000 1.015 57 T CA -0.563 61.596 62.100 0.099 0.000 1.007 57 T CB 1.211 70.153 68.868 0.123 0.000 1.034 57 T HN 0.123 nan 8.240 nan 0.000 0.446 58 V N 4.620 124.590 119.914 0.092 0.000 2.408 58 V HA 0.339 4.465 4.120 0.010 0.000 0.267 58 V C -0.062 176.129 176.094 0.161 0.000 1.047 58 V CA -0.639 61.711 62.300 0.083 0.000 0.937 58 V CB 0.061 31.891 31.823 0.012 0.000 0.999 58 V HN 0.816 nan 8.190 nan 0.000 0.472 59 F N 7.808 127.790 119.950 0.054 0.000 2.434 59 F HA 0.504 5.039 4.527 0.013 0.000 0.358 59 F C -0.573 175.300 175.800 0.123 0.000 1.136 59 F CA -0.414 57.641 58.000 0.092 0.000 1.157 59 F CB 0.024 39.073 39.000 0.082 0.000 1.167 59 F HN 0.539 nan 8.300 nan 0.000 0.539 60 Y N 4.586 124.583 120.300 -0.506 0.000 2.441 60 Y HA 0.560 5.113 4.550 0.004 0.000 0.334 60 Y C 0.071 175.706 175.900 -0.442 0.000 1.061 60 Y CA -0.557 57.294 58.100 -0.414 0.000 1.032 60 Y CB 1.993 40.305 38.460 -0.247 0.000 1.266 60 Y HN 0.670 nan 8.280 nan 0.000 0.441 61 G N 4.190 112.300 108.800 -1.151 0.000 2.480 61 G HA2 -0.236 3.730 3.960 0.010 0.000 0.193 61 G HA3 -0.236 3.730 3.960 0.010 0.000 0.193 61 G C 0.740 175.354 174.900 -0.476 0.000 1.004 61 G CA 0.093 44.638 45.100 -0.925 0.000 0.696 61 G HN 0.797 nan 8.290 nan 0.000 0.478 62 L N 0.774 121.683 121.223 -0.523 0.000 2.042 62 L HA -0.124 4.222 4.340 0.010 0.000 0.210 62 L C 2.798 179.526 176.870 -0.236 0.000 1.076 62 L CA 2.846 57.452 54.840 -0.389 0.000 0.749 62 L CB -0.281 41.559 42.059 -0.364 0.000 0.893 62 L HN 0.574 nan 8.230 nan 0.000 0.432 63 Q N -1.226 118.485 119.800 -0.149 0.000 2.135 63 Q HA -0.305 4.040 4.340 0.010 0.000 0.204 63 Q C 2.111 177.974 176.000 -0.228 0.000 0.981 63 Q CA 2.135 57.846 55.803 -0.154 0.000 0.856 63 Q CB -0.349 28.265 28.738 -0.207 0.000 0.902 63 Q HN 0.599 nan 8.270 nan 0.000 0.425 64 Y N 0.648 120.726 120.300 -0.370 0.000 2.114 64 Y HA -0.230 4.325 4.550 0.008 0.000 0.284 64 Y C 1.726 177.313 175.900 -0.521 0.000 1.143 64 Y CA 1.993 59.759 58.100 -0.556 0.000 1.135 64 Y CB -0.293 37.874 38.460 -0.488 0.000 0.980 64 Y HN 0.115 nan 8.280 nan 0.000 0.499 65 I N -0.123 120.202 120.570 -0.408 0.000 2.226 65 I HA -0.335 3.841 4.170 0.010 0.000 0.245 65 I C 2.434 178.361 176.117 -0.317 0.000 1.100 65 I CA 1.306 62.392 61.300 -0.357 0.000 1.374 65 I CB -0.568 37.341 38.000 -0.151 0.000 1.057 65 I HN 0.276 nan 8.210 nan 0.000 0.413 66 L N 0.473 121.534 121.223 -0.270 0.000 1.971 66 L HA -0.276 4.070 4.340 0.010 0.000 0.215 66 L C 2.426 179.229 176.870 -0.113 0.000 1.072 66 L CA 1.693 56.414 54.840 -0.198 0.000 0.758 66 L CB -0.855 41.151 42.059 -0.089 0.000 0.889 66 L HN 0.377 nan 8.230 nan 0.000 0.433 67 N N -0.108 118.514 118.700 -0.131 0.000 2.142 67 N HA -0.199 4.546 4.740 0.010 0.000 0.186 67 N C 1.868 177.300 175.510 -0.131 0.000 1.023 67 N CA 1.234 54.254 53.050 -0.050 0.000 0.852 67 N CB -0.031 38.509 38.487 0.089 0.000 0.998 67 N HN 0.337 nan 8.380 nan 0.000 0.424 68 K N -0.142 120.004 120.400 -0.423 0.000 2.116 68 K HA -0.067 4.259 4.320 0.010 0.000 0.203 68 K C 1.151 177.338 176.600 -0.689 0.000 1.052 68 K CA 1.047 56.927 56.287 -0.680 0.000 0.952 68 K CB 0.127 31.770 32.500 -1.427 0.000 0.729 68 K HN 0.225 nan 8.250 nan 0.000 0.446 69 Y N -1.021 119.064 120.300 -0.359 0.000 2.581 69 Y HA 0.171 4.729 4.550 0.014 0.000 0.271 69 Y C 1.631 177.470 175.900 -0.101 0.000 1.100 69 Y CA -0.280 57.635 58.100 -0.309 0.000 1.281 69 Y CB 0.754 38.974 38.460 -0.400 0.000 1.237 69 Y HN -0.096 nan 8.280 nan 0.000 0.514 70 L N -0.388 120.847 121.223 0.019 0.000 2.642 70 L HA 0.158 4.504 4.340 0.010 0.000 0.233 70 L C 0.594 177.568 176.870 0.173 0.000 1.077 70 L CA 0.127 54.973 54.840 0.011 0.000 0.879 70 L CB 0.290 42.165 42.059 -0.306 0.000 1.151 70 L HN -0.104 nan 8.230 nan 0.000 0.495 71 K N 1.022 121.531 120.400 0.181 0.000 2.382 71 K HA 0.351 4.677 4.320 0.010 0.000 0.275 71 K C 0.715 177.326 176.600 0.018 0.000 1.009 71 K CA 0.906 57.318 56.287 0.209 0.000 0.970 71 K CB 0.598 33.168 32.500 0.117 0.000 0.934 71 K HN 0.154 nan 8.250 nan 0.000 0.479 72 G N 2.706 111.431 108.800 -0.124 0.000 2.593 72 G HA2 -0.318 3.647 3.960 0.010 0.000 0.237 72 G HA3 -0.318 3.647 3.960 0.010 0.000 0.237 72 G C -0.820 173.613 174.900 -0.779 0.000 1.312 72 G CA -0.059 44.776 45.100 -0.443 0.000 0.896 72 G HN 0.697 nan 8.290 nan 0.000 0.574 73 K N 0.651 120.743 120.400 -0.513 0.000 2.228 73 K HA 0.412 4.738 4.320 0.010 0.000 0.284 73 K C 1.554 178.117 176.600 -0.060 0.000 1.088 73 K CA 0.354 56.514 56.287 -0.213 0.000 0.941 73 K CB 0.162 32.670 32.500 0.014 0.000 1.158 73 K HN 1.186 nan 8.250 nan 0.000 0.438 74 V N 1.419 121.327 119.914 -0.010 0.000 3.644 74 V HA 0.161 4.287 4.120 0.010 0.000 0.267 74 V C 0.264 176.399 176.094 0.067 0.000 1.277 74 V CA -0.216 62.121 62.300 0.061 0.000 1.096 74 V CB 0.585 32.476 31.823 0.113 0.000 0.828 74 V HN 0.218 nan 8.190 nan 0.000 0.446 75 V N 2.747 122.722 119.914 0.101 0.000 2.398 75 V HA 0.706 4.831 4.120 0.010 0.000 0.286 75 V C 0.281 176.426 176.094 0.085 0.000 1.026 75 V CA 0.514 62.879 62.300 0.107 0.000 0.868 75 V CB 1.043 33.026 31.823 0.266 0.000 0.982 75 V HN 0.687 nan 8.190 nan 0.000 0.443 76 T N 0.519 115.099 114.554 0.042 0.000 2.901 76 T HA 0.432 4.788 4.350 0.010 0.000 0.293 76 T C 0.790 175.511 174.700 0.036 0.000 1.084 76 T CA -0.644 61.481 62.100 0.041 0.000 1.008 76 T CB 2.084 70.965 68.868 0.021 0.000 1.170 76 T HN 0.671 nan 8.240 nan 0.000 0.509 77 K N 0.553 120.977 120.400 0.040 0.000 2.147 77 K HA -0.150 4.175 4.320 0.010 0.000 0.205 77 K C 1.306 177.916 176.600 0.016 0.000 1.049 77 K CA 1.651 57.962 56.287 0.041 0.000 0.936 77 K CB -0.290 32.234 32.500 0.040 0.000 0.722 77 K HN 0.612 nan 8.250 nan 0.000 0.446 78 E N 1.479 121.678 120.200 -0.002 0.000 2.051 78 E HA -0.086 4.269 4.350 0.010 0.000 0.192 78 E C 1.949 178.514 176.600 -0.058 0.000 0.991 78 E CA 1.479 57.865 56.400 -0.024 0.000 0.799 78 E CB 0.016 29.702 29.700 -0.023 0.000 0.748 78 E HN 0.344 nan 8.360 nan 0.000 0.449 79 K N 0.169 120.528 120.400 -0.069 0.000 2.097 79 K HA -0.062 4.263 4.320 0.010 0.000 0.205 79 K C 2.085 178.585 176.600 -0.168 0.000 1.050 79 K CA 0.965 57.173 56.287 -0.131 0.000 0.938 79 K CB -0.120 32.299 32.500 -0.135 0.000 0.718 79 K HN 0.136 nan 8.250 nan 0.000 0.442 80 I N 0.921 121.442 120.570 -0.082 0.000 2.226 80 I HA -0.278 3.898 4.170 0.010 0.000 0.245 80 I C 2.630 178.740 176.117 -0.012 0.000 1.100 80 I CA 1.012 62.314 61.300 0.002 0.000 1.374 80 I CB -0.201 37.877 38.000 0.130 0.000 1.057 80 I HN 0.200 nan 8.210 nan 0.000 0.413 81 Q N 0.657 120.444 119.800 -0.022 0.000 2.084 81 Q HA -0.257 4.089 4.340 0.010 0.000 0.202 81 Q C 2.037 177.970 176.000 -0.111 0.000 0.978 81 Q CA 1.705 57.488 55.803 -0.033 0.000 0.844 81 Q CB -0.246 28.481 28.738 -0.018 0.000 0.898 81 Q HN 0.553 nan 8.270 nan 0.000 0.426 82 E N -0.285 119.821 120.200 -0.156 0.000 2.051 82 E HA -0.182 4.174 4.350 0.010 0.000 0.192 82 E C 1.823 178.221 176.600 -0.337 0.000 0.991 82 E CA 1.126 57.399 56.400 -0.212 0.000 0.799 82 E CB -0.018 29.557 29.700 -0.208 0.000 0.748 82 E HN 0.293 nan 8.360 nan 0.000 0.449 83 A N 1.603 124.148 122.820 -0.458 0.000 1.902 83 A HA -0.236 4.090 4.320 0.010 0.000 0.217 83 A C 2.142 179.258 177.584 -0.780 0.000 1.181 83 A CA 1.794 53.381 52.037 -0.749 0.000 0.623 83 A CB -0.582 17.888 19.000 -0.883 0.000 0.818 83 A HN 0.231 nan 8.150 nan 0.000 0.443 84 K N -0.218 119.811 120.400 -0.619 0.000 2.020 84 K HA -0.254 4.072 4.320 0.010 0.000 0.212 84 K C 1.975 178.537 176.600 -0.064 0.000 1.050 84 K CA 2.084 58.270 56.287 -0.169 0.000 0.929 84 K CB -0.232 32.324 32.500 0.094 0.000 0.714 84 K HN 0.667 nan 8.250 nan 0.000 0.443 85 E N -0.122 120.011 120.200 -0.112 0.000 2.031 85 E HA -0.168 4.188 4.350 0.010 0.000 0.193 85 E C 2.064 178.602 176.600 -0.103 0.000 0.994 85 E CA 1.448 57.803 56.400 -0.075 0.000 0.800 85 E CB -0.032 29.616 29.700 -0.087 0.000 0.752 85 E HN 0.082 nan 8.360 nan 0.000 0.447 86 V N 0.622 120.392 119.914 -0.240 0.000 2.287 86 V HA -0.290 3.836 4.120 0.010 0.000 0.248 86 V C 1.921 177.881 176.094 -0.222 0.000 1.053 86 V CA 1.906 64.015 62.300 -0.318 0.000 1.027 86 V CB -0.642 30.851 31.823 -0.551 0.000 0.646 86 V HN 0.340 nan 8.190 nan 0.000 0.447 87 Y N -0.894 119.383 120.300 -0.038 0.000 2.373 87 Y HA -0.096 4.459 4.550 0.009 0.000 0.293 87 Y C 2.769 178.825 175.900 0.261 0.000 1.129 87 Y CA 0.821 59.025 58.100 0.173 0.000 1.226 87 Y CB -0.144 38.466 38.460 0.250 0.000 1.000 87 Y HN 0.020 nan 8.280 nan 0.000 0.549 88 R N 0.880 121.545 120.500 0.274 0.000 2.081 88 R HA -0.152 4.194 4.340 0.010 0.000 0.235 88 R C 1.510 177.915 176.300 0.175 0.000 1.131 88 R CA 1.495 57.726 56.100 0.218 0.000 0.960 88 R CB -0.024 30.358 30.300 0.136 0.000 0.856 88 R HN 0.336 nan 8.270 nan 0.000 0.436 89 E N -1.048 119.224 120.200 0.120 0.000 2.122 89 E HA -0.104 4.252 4.350 0.010 0.000 0.190 89 E C 1.866 178.517 176.600 0.085 0.000 0.977 89 E CA 0.564 57.011 56.400 0.079 0.000 0.820 89 E CB -0.453 29.266 29.700 0.032 0.000 0.770 89 E HN 0.504 nan 8.360 nan 0.000 0.462 90 H N -0.889 118.171 119.070 -0.017 0.000 2.353 90 H HA -0.048 4.514 4.556 0.010 0.000 0.300 90 H C 1.195 176.402 175.328 -0.201 0.000 1.090 90 H CA 1.188 57.149 56.048 -0.145 0.000 1.327 90 H CB 0.049 29.680 29.762 -0.219 0.000 1.383 90 H HN 0.119 nan 8.280 nan 0.000 0.508 91 F N 0.504 120.533 119.950 0.133 0.000 2.776 91 F HA 0.055 4.587 4.527 0.009 0.000 0.300 91 F C 0.869 176.693 175.800 0.041 0.000 1.116 91 F CA -0.113 57.926 58.000 0.065 0.000 1.375 91 F CB 0.462 39.538 39.000 0.127 0.000 1.109 91 F HN 0.015 nan 8.300 nan 0.000 0.585 92 Q N 1.462 121.371 119.800 0.182 0.000 2.457 92 Q HA -0.264 4.081 4.340 0.010 0.000 0.283 92 Q C -1.077 175.006 176.000 0.139 0.000 1.234 92 Q CA 1.374 57.250 55.803 0.122 0.000 0.877 92 Q CB -1.563 27.215 28.738 0.067 0.000 1.250 92 Q HN 0.577 nan 8.270 nan 0.000 0.481 93 D N -1.117 119.395 120.400 0.186 0.000 2.766 93 D HA 0.130 4.775 4.640 0.010 0.000 0.244 93 D C -1.562 174.843 176.300 0.175 0.000 1.198 93 D CA -0.496 53.595 54.000 0.152 0.000 0.739 93 D CB 0.857 41.734 40.800 0.127 0.000 1.379 93 D HN -0.130 nan 8.370 nan 0.000 0.437 94 D N 2.379 122.858 120.400 0.133 0.000 2.483 94 D HA 0.154 4.799 4.640 0.010 0.000 0.220 94 D C 1.376 177.745 176.300 0.115 0.000 1.173 94 D CA 0.105 54.195 54.000 0.150 0.000 0.964 94 D CB 1.032 41.909 40.800 0.128 0.000 1.046 94 D HN 0.252 nan 8.370 nan 0.000 0.517 95 V N 0.286 120.261 119.914 0.102 0.000 3.565 95 V HA 0.171 4.297 4.120 0.010 0.000 0.260 95 V C 0.884 177.047 176.094 0.115 0.000 1.231 95 V CA -0.361 61.950 62.300 0.017 0.000 1.100 95 V CB -0.642 31.016 31.823 -0.275 0.000 0.807 95 V HN 0.170 nan 8.190 nan 0.000 0.454 96 F N 3.874 123.848 119.950 0.041 0.000 2.578 96 F HA 0.228 4.760 4.527 0.010 0.000 0.381 96 F C 0.659 176.459 175.800 -0.001 0.000 1.069 96 F CA -0.541 57.495 58.000 0.060 0.000 1.231 96 F CB -0.067 39.058 39.000 0.209 0.000 1.086 96 F HN 0.175 nan 8.300 nan 0.000 0.564 97 N N 5.826 123.986 118.700 -0.900 0.000 2.439 97 N HA -0.003 4.743 4.740 0.010 0.000 0.243 97 N C 0.766 175.611 175.510 -1.110 0.000 1.088 97 N CA -0.061 52.382 53.050 -1.011 0.000 0.940 97 N CB 0.501 38.075 38.487 -1.522 0.000 1.180 97 N HN 0.895 nan 8.380 nan 0.000 0.505 98 E N 3.016 122.815 120.200 -0.667 0.000 2.106 98 E HA -0.138 4.218 4.350 0.010 0.000 0.192 98 E C 1.504 178.002 176.600 -0.170 0.000 0.984 98 E CA 0.967 57.189 56.400 -0.297 0.000 0.806 98 E CB 0.363 30.051 29.700 -0.021 0.000 0.750 98 E HN 0.599 nan 8.360 nan 0.000 0.458 99 R N -0.412 119.958 120.500 -0.216 0.000 2.083 99 R HA -0.126 4.220 4.340 0.010 0.000 0.237 99 R C 2.494 178.732 176.300 -0.104 0.000 1.137 99 R CA 1.292 57.321 56.100 -0.118 0.000 0.951 99 R CB -0.600 29.628 30.300 -0.121 0.000 0.851 99 R HN 0.188 nan 8.270 nan 0.000 0.434 100 G N -0.002 108.594 108.800 -0.341 0.000 2.442 100 G HA2 -0.250 3.716 3.960 0.010 0.000 0.219 100 G HA3 -0.250 3.716 3.960 0.010 0.000 0.219 100 G C 0.844 175.684 174.900 -0.099 0.000 1.141 100 G CA 0.706 45.604 45.100 -0.336 0.000 0.763 100 G HN 0.405 nan 8.290 nan 0.000 0.554 101 W N 0.544 121.766 121.300 -0.128 0.000 2.523 101 W HA 0.173 4.839 4.660 0.009 0.000 0.278 101 W C 2.512 179.083 176.519 0.086 0.000 1.236 101 W CA 0.297 57.658 57.345 0.027 0.000 1.306 101 W CB -0.093 29.340 29.460 -0.045 0.000 1.101 101 W HN 0.197 nan 8.180 nan 0.000 0.577 102 N N -0.431 118.422 118.700 0.255 0.000 2.104 102 N HA -0.287 4.459 4.740 0.010 0.000 0.190 102 N C 1.566 177.188 175.510 0.187 0.000 1.024 102 N CA 1.567 54.729 53.050 0.188 0.000 0.853 102 N CB -0.514 38.048 38.487 0.126 0.000 1.008 102 N HN 0.109 nan 8.380 nan 0.000 0.424 103 Y N 1.653 122.010 120.300 0.095 0.000 2.128 103 Y HA -0.151 4.405 4.550 0.009 0.000 0.284 103 Y C 1.942 177.928 175.900 0.143 0.000 1.154 103 Y CA 1.417 59.574 58.100 0.095 0.000 1.149 103 Y CB -0.221 38.297 38.460 0.097 0.000 0.976 103 Y HN 0.024 nan 8.280 nan 0.000 0.505 104 I N -0.706 120.010 120.570 0.243 0.000 2.315 104 I HA -0.263 3.912 4.170 0.010 0.000 0.248 104 I C 2.246 178.477 176.117 0.190 0.000 1.117 104 I CA 0.989 62.436 61.300 0.244 0.000 1.404 104 I CB -0.394 37.762 38.000 0.260 0.000 1.071 104 I HN 0.303 nan 8.210 nan 0.000 0.419 105 L N 0.833 122.165 121.223 0.182 0.000 2.017 105 L HA -0.208 4.138 4.340 0.010 0.000 0.208 105 L C 2.318 179.216 176.870 0.046 0.000 1.073 105 L CA 1.985 56.909 54.840 0.139 0.000 0.745 105 L CB -0.513 41.633 42.059 0.143 0.000 0.894 105 L HN 0.186 nan 8.230 nan 0.000 0.432 106 E N -1.093 119.092 120.200 -0.024 0.000 2.112 106 E HA -0.161 4.194 4.350 0.010 0.000 0.190 106 E C 1.984 178.451 176.600 -0.221 0.000 0.979 106 E CA 0.708 57.052 56.400 -0.095 0.000 0.814 106 E CB 0.026 29.680 29.700 -0.076 0.000 0.762 106 E HN 0.374 nan 8.360 nan 0.000 0.460 107 K N -0.277 119.876 120.400 -0.411 0.000 2.284 107 K HA 0.010 4.336 4.320 0.010 0.000 0.198 107 K C 0.484 176.651 176.600 -0.721 0.000 1.048 107 K CA 0.600 56.478 56.287 -0.682 0.000 0.987 107 K CB 0.455 32.260 32.500 -1.158 0.000 0.800 107 K HN 0.145 nan 8.250 nan 0.000 0.486 108 Y N 0.107 120.327 120.300 -0.134 0.000 2.641 108 Y HA 0.119 4.675 4.550 0.010 0.000 0.248 108 Y C -0.425 175.473 175.900 -0.004 0.000 1.170 108 Y CA -0.585 57.475 58.100 -0.066 0.000 1.201 108 Y CB 0.649 39.099 38.460 -0.017 0.000 1.232 108 Y HN 0.106 nan 8.280 nan 0.000 0.537 109 D N 1.085 121.542 120.400 0.095 0.000 2.689 109 D HA -0.200 4.446 4.640 0.010 0.000 0.237 109 D C 1.310 177.791 176.300 0.302 0.000 1.148 109 D CA 1.498 55.581 54.000 0.138 0.000 0.656 109 D CB -1.042 39.800 40.800 0.070 0.000 1.050 109 D HN 0.735 nan 8.370 nan 0.000 0.426 110 G N -0.377 108.583 108.800 0.268 0.000 2.168 110 G HA2 -0.359 3.606 3.960 0.010 0.000 0.263 110 G HA3 -0.359 3.606 3.960 0.010 0.000 0.263 110 G C 0.161 175.211 174.900 0.251 0.000 0.977 110 G CA 0.505 45.757 45.100 0.252 0.000 0.659 110 G HN 0.701 nan 8.290 nan 0.000 0.533 111 H N -0.440 118.720 119.070 0.150 0.000 2.548 111 H HA 0.581 5.143 4.556 0.010 0.000 0.331 111 H C 0.949 176.322 175.328 0.075 0.000 1.093 111 H CA -0.496 55.621 56.048 0.116 0.000 1.367 111 H CB 0.834 30.638 29.762 0.070 0.000 1.455 111 H HN 0.230 nan 8.280 nan 0.000 0.519 112 L N 5.696 127.029 121.223 0.183 0.000 2.361 112 L HA 0.211 4.556 4.340 0.010 0.000 0.278 112 L C -1.898 174.953 176.870 -0.032 0.000 1.113 112 L CA -1.845 53.051 54.840 0.093 0.000 0.849 112 L CB 0.537 42.702 42.059 0.178 0.000 1.155 112 L HN 0.494 nan 8.230 nan 0.000 0.452 113 P HA 0.218 nan 4.420 nan 0.000 0.244 113 P C -0.766 176.435 177.300 -0.165 0.000 1.769 113 P CA 0.227 63.105 63.100 -0.371 0.000 1.102 113 P CB -0.020 31.314 31.700 -0.610 0.000 1.937 114 I N 1.222 121.789 120.570 -0.006 0.000 2.722 114 I HA 0.346 4.522 4.170 0.010 0.000 0.295 114 I C -0.012 176.219 176.117 0.190 0.000 1.161 114 I CA -0.907 60.448 61.300 0.093 0.000 1.032 114 I CB 2.875 40.955 38.000 0.133 0.000 1.244 114 I HN 0.135 nan 8.210 nan 0.000 0.421 115 E N 4.866 125.164 120.200 0.164 0.000 2.176 115 E HA 0.620 4.975 4.350 0.010 0.000 0.267 115 E C -1.759 174.965 176.600 0.208 0.000 0.893 115 E CA -0.503 56.009 56.400 0.187 0.000 0.761 115 E CB 2.015 31.792 29.700 0.128 0.000 1.133 115 E HN 0.334 nan 8.360 nan 0.000 0.409 116 V N 4.782 124.851 119.914 0.258 0.000 2.448 116 V HA 0.398 4.524 4.120 0.010 0.000 0.295 116 V C -0.387 175.830 176.094 0.206 0.000 1.025 116 V CA -0.803 61.630 62.300 0.221 0.000 0.859 116 V CB 1.550 33.477 31.823 0.174 0.000 0.988 116 V HN 0.633 nan 8.190 nan 0.000 0.431 117 K N 3.125 123.642 120.400 0.195 0.000 2.221 117 K HA 0.902 5.227 4.320 0.010 0.000 0.258 117 K C -0.580 176.136 176.600 0.193 0.000 0.944 117 K CA -0.447 55.945 56.287 0.175 0.000 0.823 117 K CB 2.389 34.969 32.500 0.132 0.000 1.113 117 K HN 0.850 nan 8.250 nan 0.000 0.431 118 A N 1.657 124.577 122.820 0.166 0.000 2.549 118 A HA 0.418 4.744 4.320 0.010 0.000 0.297 118 A C -1.109 176.499 177.584 0.040 0.000 1.061 118 A CA -0.712 51.380 52.037 0.092 0.000 0.690 118 A CB 1.503 20.603 19.000 0.166 0.000 1.287 118 A HN 0.473 nan 8.150 nan 0.000 0.402 119 V N 2.161 121.964 119.914 -0.185 0.000 2.999 119 V HA 0.285 4.411 4.120 0.010 0.000 0.307 119 V C -2.066 174.048 176.094 0.033 0.000 1.084 119 V CA -1.194 61.037 62.300 -0.114 0.000 1.155 119 V CB 0.891 32.568 31.823 -0.242 0.000 0.975 119 V HN 0.796 nan 8.190 nan 0.000 0.490 120 P HA 0.031 nan 4.420 nan 0.000 0.264 120 P C -0.521 176.673 177.300 -0.176 0.000 1.183 120 P CA 0.171 63.140 63.100 -0.218 0.000 0.763 120 P CB 0.213 31.776 31.700 -0.229 0.000 0.807 121 E N 1.987 121.971 120.200 -0.360 0.000 2.502 121 E HA 0.081 4.437 4.350 0.010 0.000 0.261 121 E C 1.524 178.083 176.600 -0.068 0.000 0.974 121 E CA 1.473 57.878 56.400 0.009 0.000 0.936 121 E CB -0.091 29.714 29.700 0.175 0.000 0.926 121 E HN 0.820 nan 8.360 nan 0.000 0.459 122 G N 2.909 111.738 108.800 0.049 0.000 2.199 122 G HA2 -0.295 3.671 3.960 0.010 0.000 0.254 122 G HA3 -0.295 3.671 3.960 0.010 0.000 0.254 122 G C 0.449 175.337 174.900 -0.019 0.000 0.982 122 G CA 0.286 45.355 45.100 -0.051 0.000 0.632 122 G HN 0.464 nan 8.290 nan 0.000 0.529 123 S N 0.124 115.849 115.700 0.042 0.000 2.546 123 S HA 0.375 4.851 4.470 0.010 0.000 0.290 123 S C 0.622 175.237 174.600 0.025 0.000 1.290 123 S CA 0.100 58.320 58.200 0.032 0.000 1.069 123 S CB 1.595 64.815 63.200 0.033 0.000 0.846 123 S HN 0.710 nan 8.310 nan 0.000 0.495 124 V N 6.221 126.124 119.914 -0.018 0.000 2.334 124 V HA 0.357 4.483 4.120 0.010 0.000 0.267 124 V C -0.148 175.849 176.094 -0.162 0.000 1.040 124 V CA -0.322 61.955 62.300 -0.039 0.000 0.866 124 V CB 0.226 32.040 31.823 -0.015 0.000 1.019 124 V HN 0.646 nan 8.190 nan 0.000 0.468 125 I N 6.783 127.233 120.570 -0.199 0.000 2.466 125 I HA 0.455 4.630 4.170 0.010 0.000 0.289 125 I C -2.536 173.437 176.117 -0.240 0.000 1.026 125 I CA -2.578 58.456 61.300 -0.443 0.000 1.078 125 I CB 2.163 39.930 38.000 -0.389 0.000 1.249 125 I HN 0.338 nan 8.210 nan 0.000 0.429 126 P HA 0.124 nan 4.420 nan 0.000 0.267 126 P C -0.019 177.259 177.300 -0.037 0.000 1.201 126 P CA -0.107 62.954 63.100 -0.065 0.000 0.775 126 P CB 0.563 32.266 31.700 0.003 0.000 0.854 127 R N 1.234 121.742 120.500 0.014 0.000 2.738 127 R HA 0.341 4.687 4.340 0.010 0.000 0.268 127 R C 1.250 177.562 176.300 0.020 0.000 1.062 127 R CA 1.033 57.149 56.100 0.026 0.000 1.158 127 R CB -0.387 29.941 30.300 0.046 0.000 1.046 127 R HN 0.855 nan 8.270 nan 0.000 0.493 128 G N 1.103 109.915 108.800 0.020 0.000 2.137 128 G HA2 -0.293 3.672 3.960 0.010 0.000 0.237 128 G HA3 -0.293 3.672 3.960 0.010 0.000 0.237 128 G C -0.476 174.436 174.900 0.020 0.000 1.002 128 G CA 0.107 45.221 45.100 0.022 0.000 0.702 128 G HN 0.661 nan 8.290 nan 0.000 0.515 129 N N -1.221 117.488 118.700 0.015 0.000 2.370 129 N HA 0.528 5.274 4.740 0.010 0.000 0.303 129 N C 0.015 175.540 175.510 0.025 0.000 1.103 129 N CA -0.559 52.492 53.050 0.002 0.000 0.848 129 N CB 2.617 41.084 38.487 -0.035 0.000 1.235 129 N HN 0.208 nan 8.380 nan 0.000 0.496 130 V N 3.648 123.567 119.914 0.009 0.000 2.540 130 V HA 0.027 4.153 4.120 0.010 0.000 0.297 130 V C 0.510 176.606 176.094 0.003 0.000 1.024 130 V CA 0.780 63.107 62.300 0.045 0.000 1.105 130 V CB -0.266 31.544 31.823 -0.021 0.000 0.938 130 V HN 0.655 nan 8.190 nan 0.000 0.482 131 L N 6.846 128.087 121.223 0.030 0.000 2.467 131 L HA 0.415 4.760 4.340 0.010 0.000 0.213 131 L C 0.164 176.972 176.870 -0.103 0.000 1.053 131 L CA 0.252 55.039 54.840 -0.088 0.000 0.847 131 L CB 0.168 42.293 42.059 0.110 0.000 1.075 131 L HN 0.756 nan 8.230 nan 0.000 0.479 132 F N -1.512 118.452 119.950 0.022 0.000 2.668 132 F HA 0.649 5.183 4.527 0.011 0.000 0.309 132 F C -0.658 175.200 175.800 0.096 0.000 1.117 132 F CA -0.998 57.019 58.000 0.028 0.000 0.951 132 F CB 1.090 40.126 39.000 0.061 0.000 1.323 132 F HN -0.184 nan 8.300 nan 0.000 0.451 133 T N -0.312 114.381 114.554 0.230 0.000 2.916 133 T HA 0.866 5.221 4.350 0.010 0.000 0.292 133 T C -1.568 173.196 174.700 0.107 0.000 1.055 133 T CA -0.888 61.204 62.100 -0.012 0.000 1.009 133 T CB 1.751 70.472 68.868 -0.245 0.000 1.118 133 T HN 0.873 nan 8.240 nan 0.000 0.497 134 V N 2.019 121.909 119.914 -0.041 0.000 2.686 134 V HA 0.707 4.833 4.120 0.010 0.000 0.306 134 V C -0.691 175.405 176.094 0.004 0.000 1.065 134 V CA -0.813 61.554 62.300 0.112 0.000 0.894 134 V CB 1.566 33.604 31.823 0.359 0.000 1.004 134 V HN 1.191 nan 8.190 nan 0.000 0.424 135 E N 2.754 123.004 120.200 0.084 0.000 2.390 135 E HA 0.489 4.844 4.350 0.010 0.000 0.277 135 E C -1.070 175.585 176.600 0.092 0.000 0.939 135 E CA -1.096 55.382 56.400 0.129 0.000 0.769 135 E CB 2.163 32.017 29.700 0.256 0.000 1.251 135 E HN 0.767 nan 8.360 nan 0.000 0.450 136 N N -0.278 118.452 118.700 0.051 0.000 2.530 136 N HA 0.116 4.862 4.740 0.010 0.000 0.273 136 N C 0.549 176.066 175.510 0.012 0.000 1.173 136 N CA -0.130 52.905 53.050 -0.026 0.000 0.967 136 N CB 1.426 39.845 38.487 -0.113 0.000 1.109 136 N HN 0.622 nan 8.380 nan 0.000 0.453 137 T N -3.393 111.148 114.554 -0.023 0.000 3.060 137 T HA 0.041 4.396 4.350 0.010 0.000 0.249 137 T C -0.075 174.635 174.700 0.016 0.000 1.079 137 T CA -0.008 62.094 62.100 0.003 0.000 1.013 137 T CB -0.092 68.764 68.868 -0.020 0.000 0.975 137 T HN 0.624 nan 8.240 nan 0.000 0.518 138 D N 1.605 122.005 120.400 -0.000 0.000 2.593 138 D HA 0.304 4.949 4.640 0.010 0.000 0.251 138 D C -1.981 174.349 176.300 0.051 0.000 1.140 138 D CA -2.435 51.614 54.000 0.080 0.000 0.855 138 D CB 2.716 43.629 40.800 0.188 0.000 1.267 138 D HN -0.164 nan 8.370 nan 0.000 0.532 139 P HA -0.154 nan 4.420 nan 0.000 0.220 139 P C 0.763 178.113 177.300 0.082 0.000 1.144 139 P CA 0.940 64.072 63.100 0.053 0.000 0.800 139 P CB 0.570 32.291 31.700 0.034 0.000 0.772 140 E N -0.997 119.219 120.200 0.027 0.000 2.274 140 E HA -0.049 4.306 4.350 0.010 0.000 0.194 140 E C 0.938 177.566 176.600 0.047 0.000 0.996 140 E CA 0.667 57.054 56.400 -0.021 0.000 0.840 140 E CB -0.396 29.014 29.700 -0.485 0.000 0.772 140 E HN 0.316 nan 8.360 nan 0.000 0.491 141 C N 1.679 120.883 119.300 -0.160 0.000 2.548 141 C HA 0.172 4.638 4.460 0.010 0.000 0.297 141 C C 1.772 176.296 174.990 -0.777 0.000 1.422 141 C CA -1.087 57.485 59.018 -0.743 0.000 1.785 141 C CB -2.169 25.206 27.740 -0.608 0.000 2.593 141 C HN 0.477 nan 8.230 nan 0.000 0.545 142 Y N 0.018 120.085 120.300 -0.387 0.000 2.256 142 Y HA -0.197 4.359 4.550 0.010 0.000 0.288 142 Y C 2.182 177.931 175.900 -0.252 0.000 1.155 142 Y CA 1.593 59.538 58.100 -0.257 0.000 1.203 142 Y CB -0.805 37.562 38.460 -0.157 0.000 0.980 142 Y HN 0.628 nan 8.280 nan 0.000 0.530 143 W N 0.460 121.244 121.300 -0.861 0.000 2.678 143 W HA 0.061 4.727 4.660 0.009 0.000 0.256 143 W C 1.544 178.028 176.519 -0.058 0.000 1.280 143 W CA 0.116 57.206 57.345 -0.424 0.000 1.345 143 W CB -0.972 28.195 29.460 -0.488 0.000 1.118 143 W HN 0.231 nan 8.180 nan 0.000 0.629 144 L N 1.555 122.287 121.223 -0.819 0.000 2.141 144 L HA -0.148 4.198 4.340 0.010 0.000 0.209 144 L C 2.497 179.338 176.870 -0.049 0.000 1.094 144 L CA 1.807 56.269 54.840 -0.631 0.000 0.763 144 L CB -0.649 40.766 42.059 -1.073 0.000 0.908 144 L HN -0.093 nan 8.230 nan 0.000 0.437 145 T N 0.179 114.720 114.554 -0.022 0.000 2.624 145 T HA -0.236 4.119 4.350 0.010 0.000 0.268 145 T C 1.435 176.335 174.700 0.333 0.000 1.041 145 T CA 2.159 64.355 62.100 0.159 0.000 1.159 145 T CB -0.247 68.711 68.868 0.150 0.000 0.863 145 T HN 0.329 nan 8.240 nan 0.000 0.434 146 N N -0.289 118.645 118.700 0.390 0.000 2.422 146 N HA 0.060 4.806 4.740 0.010 0.000 0.181 146 N C 1.179 176.911 175.510 0.369 0.000 1.080 146 N CA -0.005 53.317 53.050 0.454 0.000 0.893 146 N CB -0.096 38.718 38.487 0.544 0.000 0.973 146 N HN 0.447 nan 8.380 nan 0.000 0.456 147 W N 1.765 123.210 121.300 0.242 0.000 2.363 147 W HA -0.042 4.622 4.660 0.008 0.000 0.296 147 W C 1.047 177.646 176.519 0.133 0.000 1.212 147 W CA 1.003 58.489 57.345 0.235 0.000 1.260 147 W CB -0.074 29.628 29.460 0.403 0.000 1.131 147 W HN 0.060 nan 8.180 nan 0.000 0.530 148 I N -1.264 119.530 120.570 0.373 0.000 3.810 148 I HA 0.072 4.248 4.170 0.010 0.000 0.322 148 I C 1.777 177.848 176.117 -0.076 0.000 1.288 148 I CA 0.530 61.941 61.300 0.186 0.000 1.143 148 I CB -0.640 37.449 38.000 0.150 0.000 1.012 148 I HN -0.064 nan 8.210 nan 0.000 0.423 149 E N 2.170 122.244 120.200 -0.209 0.000 2.058 149 E HA -0.222 4.133 4.350 0.010 0.000 0.194 149 E C 1.768 178.161 176.600 -0.344 0.000 0.997 149 E CA 2.539 58.544 56.400 -0.659 0.000 0.801 149 E CB -0.018 29.407 29.700 -0.458 0.000 0.746 149 E HN 0.575 nan 8.360 nan 0.000 0.450 150 T N 1.398 115.856 114.554 -0.159 0.000 2.684 150 T HA -0.172 4.184 4.350 0.010 0.000 0.267 150 T C 1.957 176.640 174.700 -0.029 0.000 1.036 150 T CA 1.395 63.450 62.100 -0.074 0.000 1.148 150 T CB -0.305 68.509 68.868 -0.090 0.000 0.863 150 T HN 0.246 nan 8.240 nan 0.000 0.436 151 I N 0.357 120.902 120.570 -0.042 0.000 2.315 151 I HA -0.057 4.119 4.170 0.010 0.000 0.248 151 I C 1.930 178.025 176.117 -0.037 0.000 1.117 151 I CA 1.161 62.434 61.300 -0.046 0.000 1.404 151 I CB -0.015 37.956 38.000 -0.048 0.000 1.071 151 I HN 0.198 nan 8.210 nan 0.000 0.419 152 L N -0.768 120.423 121.223 -0.054 0.000 2.179 152 L HA -0.098 4.248 4.340 0.010 0.000 0.208 152 L C 2.362 179.298 176.870 0.111 0.000 1.096 152 L CA 0.413 55.237 54.840 -0.027 0.000 0.779 152 L CB -0.382 41.679 42.059 0.004 0.000 0.922 152 L HN 0.069 nan 8.230 nan 0.000 0.443 153 V N -0.354 119.651 119.914 0.153 0.000 2.626 153 V HA -0.239 3.887 4.120 0.010 0.000 0.252 153 V C 2.235 178.618 176.094 0.482 0.000 1.067 153 V CA 1.309 63.845 62.300 0.393 0.000 1.081 153 V CB -0.422 31.588 31.823 0.312 0.000 0.686 153 V HN 0.503 nan 8.190 nan 0.000 0.468 154 Q N 0.282 120.261 119.800 0.298 0.000 2.508 154 Q HA -0.159 4.186 4.340 0.010 0.000 0.214 154 Q C 2.267 178.246 176.000 -0.035 0.000 0.979 154 Q CA 1.377 57.305 55.803 0.208 0.000 0.911 154 Q CB -0.242 28.549 28.738 0.089 0.000 0.969 154 Q HN 0.835 nan 8.270 nan 0.000 0.504 155 S N 0.404 116.109 115.700 0.008 0.000 2.474 155 S HA -0.148 4.328 4.470 0.010 0.000 0.235 155 S C 1.589 176.161 174.600 -0.046 0.000 0.997 155 S CA 0.490 58.611 58.200 -0.132 0.000 0.949 155 S CB -0.769 62.276 63.200 -0.259 0.000 0.766 155 S HN 0.703 nan 8.310 nan 0.000 0.517 156 W N 1.061 122.478 121.300 0.195 0.000 2.308 156 W HA -0.280 4.390 4.660 0.017 0.000 0.301 156 W C 1.814 178.441 176.519 0.180 0.000 1.220 156 W CA 1.004 58.518 57.345 0.282 0.000 1.240 156 W CB -1.155 28.489 29.460 0.306 0.000 1.142 156 W HN 0.416 nan 8.180 nan 0.000 0.521 157 Y N 3.934 123.550 120.300 -1.140 0.000 2.130 157 Y HA -0.049 4.504 4.550 0.006 0.000 0.287 157 Y C -0.116 175.496 175.900 -0.479 0.000 1.124 157 Y CA 1.950 59.270 58.100 -1.300 0.000 1.118 157 Y CB -1.909 35.615 38.460 -1.560 0.000 0.994 157 Y HN -0.260 nan 8.280 nan 0.000 0.497 158 P HA -0.207 nan 4.420 nan 0.000 0.216 158 P C 1.783 178.986 177.300 -0.163 0.000 1.150 158 P CA 2.070 64.961 63.100 -0.348 0.000 0.837 158 P CB -0.177 31.370 31.700 -0.254 0.000 0.786 159 I N -0.443 120.052 120.570 -0.125 0.000 2.142 159 I HA -0.221 3.955 4.170 0.010 0.000 0.240 159 I C 2.302 178.429 176.117 0.016 0.000 1.078 159 I CA 1.918 63.220 61.300 0.005 0.000 1.343 159 I CB -1.248 36.826 38.000 0.123 0.000 1.046 159 I HN -0.001 nan 8.210 nan 0.000 0.405 160 T N 0.461 115.024 114.554 0.015 0.000 2.777 160 T HA -0.113 4.243 4.350 0.010 0.000 0.266 160 T C 2.020 176.684 174.700 -0.060 0.000 1.040 160 T CA 1.212 63.329 62.100 0.029 0.000 1.141 160 T CB -0.329 68.662 68.868 0.206 0.000 0.868 160 T HN 0.090 nan 8.240 nan 0.000 0.444 161 V N 1.919 121.707 119.914 -0.210 0.000 2.255 161 V HA -0.201 3.925 4.120 0.010 0.000 0.247 161 V C 2.944 178.988 176.094 -0.084 0.000 1.051 161 V CA 1.835 64.011 62.300 -0.208 0.000 1.018 161 V CB -1.303 30.260 31.823 -0.434 0.000 0.641 161 V HN 0.539 nan 8.190 nan 0.000 0.445 162 A N -0.367 122.396 122.820 -0.095 0.000 1.908 162 A HA -0.234 4.092 4.320 0.010 0.000 0.218 162 A C 2.389 179.963 177.584 -0.018 0.000 1.181 162 A CA 2.601 54.591 52.037 -0.078 0.000 0.627 162 A CB -0.968 17.967 19.000 -0.108 0.000 0.818 162 A HN 0.530 nan 8.150 nan 0.000 0.445 163 T N -0.109 114.457 114.554 0.021 0.000 2.701 163 T HA -0.135 4.221 4.350 0.010 0.000 0.263 163 T C 1.956 176.750 174.700 0.156 0.000 1.040 163 T CA 1.626 63.777 62.100 0.085 0.000 1.147 163 T CB -0.430 68.499 68.868 0.101 0.000 0.865 163 T HN 0.655 nan 8.240 nan 0.000 0.426 164 N N 0.703 119.492 118.700 0.148 0.000 2.166 164 N HA -0.082 4.664 4.740 0.010 0.000 0.186 164 N C 2.021 177.639 175.510 0.180 0.000 1.019 164 N CA 1.396 54.589 53.050 0.239 0.000 0.856 164 N CB -0.344 38.238 38.487 0.159 0.000 0.993 164 N HN 0.195 nan 8.380 nan 0.000 0.426 165 S N -0.115 115.673 115.700 0.147 0.000 2.356 165 S HA -0.115 4.361 4.470 0.010 0.000 0.223 165 S C 2.007 176.742 174.600 0.225 0.000 1.032 165 S CA 1.096 59.429 58.200 0.222 0.000 1.005 165 S CB -0.316 63.034 63.200 0.251 0.000 0.867 165 S HN 0.372 nan 8.310 nan 0.000 0.449 166 R N 0.493 121.049 120.500 0.094 0.000 2.081 166 R HA -0.060 4.286 4.340 0.010 0.000 0.235 166 R C 2.230 178.556 176.300 0.044 0.000 1.131 166 R CA 1.627 57.735 56.100 0.013 0.000 0.960 166 R CB -0.214 30.067 30.300 -0.030 0.000 0.856 166 R HN 0.370 nan 8.270 nan 0.000 0.436 167 E N 0.596 120.843 120.200 0.079 0.000 2.118 167 E HA -0.241 4.115 4.350 0.010 0.000 0.195 167 E C 1.988 178.612 176.600 0.040 0.000 0.992 167 E CA 1.343 57.767 56.400 0.041 0.000 0.804 167 E CB -0.108 29.605 29.700 0.021 0.000 0.741 167 E HN 0.530 nan 8.360 nan 0.000 0.458 168 Q N 0.394 120.246 119.800 0.087 0.000 2.079 168 Q HA -0.113 4.233 4.340 0.010 0.000 0.200 168 Q C 2.215 178.298 176.000 0.139 0.000 0.974 168 Q CA 1.152 57.000 55.803 0.075 0.000 0.840 168 Q CB -0.088 28.686 28.738 0.060 0.000 0.898 168 Q HN 0.111 nan 8.270 nan 0.000 0.430 169 K N 1.063 121.610 120.400 0.245 0.000 2.103 169 K HA -0.201 4.125 4.320 0.010 0.000 0.207 169 K C 1.848 178.484 176.600 0.061 0.000 1.048 169 K CA 1.298 57.703 56.287 0.196 0.000 0.930 169 K CB 0.126 32.547 32.500 -0.132 0.000 0.716 169 K HN 0.030 nan 8.250 nan 0.000 0.444 170 K N 0.312 120.728 120.400 0.027 0.000 2.032 170 K HA -0.153 4.173 4.320 0.010 0.000 0.209 170 K C 2.116 178.743 176.600 0.045 0.000 1.048 170 K CA 1.815 58.109 56.287 0.013 0.000 0.927 170 K CB -0.214 32.285 32.500 -0.002 0.000 0.712 170 K HN 0.157 nan 8.250 nan 0.000 0.441 171 I N 1.195 121.800 120.570 0.058 0.000 2.179 171 I HA -0.310 3.866 4.170 0.010 0.000 0.242 171 I C 2.269 178.484 176.117 0.163 0.000 1.088 171 I CA 1.274 62.639 61.300 0.108 0.000 1.357 171 I CB -0.287 37.722 38.000 0.015 0.000 1.051 171 I HN 0.102 nan 8.210 nan 0.000 0.409 172 L N 0.344 121.624 121.223 0.094 0.000 2.046 172 L HA -0.230 4.116 4.340 0.010 0.000 0.208 172 L C 2.831 179.782 176.870 0.134 0.000 1.077 172 L CA 1.389 56.302 54.840 0.122 0.000 0.747 172 L CB -0.716 41.433 42.059 0.150 0.000 0.896 172 L HN 0.275 nan 8.230 nan 0.000 0.432 173 A N 0.022 122.896 122.820 0.090 0.000 1.865 173 A HA -0.279 4.047 4.320 0.010 0.000 0.217 173 A C 2.393 179.998 177.584 0.034 0.000 1.191 173 A CA 2.102 54.165 52.037 0.044 0.000 0.623 173 A CB -0.542 18.458 19.000 0.001 0.000 0.826 173 A HN 0.335 nan 8.150 nan 0.000 0.444 174 K N -1.615 118.806 120.400 0.036 0.000 2.020 174 K HA -0.228 4.098 4.320 0.010 0.000 0.212 174 K C 1.879 178.413 176.600 -0.110 0.000 1.050 174 K CA 2.191 58.448 56.287 -0.050 0.000 0.929 174 K CB -0.385 32.073 32.500 -0.070 0.000 0.714 174 K HN 0.547 nan 8.250 nan 0.000 0.443 175 Y N 0.338 120.622 120.300 -0.027 0.000 2.286 175 Y HA -0.131 4.424 4.550 0.009 0.000 0.293 175 Y C 2.066 177.931 175.900 -0.058 0.000 1.124 175 Y CA 0.680 58.754 58.100 -0.044 0.000 1.178 175 Y CB -0.181 38.264 38.460 -0.026 0.000 1.010 175 Y HN 0.104 nan 8.280 nan 0.000 0.536 176 L N -0.383 120.911 121.223 0.118 0.000 2.017 176 L HA -0.194 4.151 4.340 0.010 0.000 0.208 176 L C 2.198 179.071 176.870 0.004 0.000 1.073 176 L CA 1.513 56.389 54.840 0.060 0.000 0.745 176 L CB -0.928 41.178 42.059 0.079 0.000 0.894 176 L HN 0.247 nan 8.230 nan 0.000 0.432 177 L N -0.495 120.722 121.223 -0.009 0.000 2.083 177 L HA -0.197 4.149 4.340 0.010 0.000 0.209 177 L C 2.426 179.266 176.870 -0.050 0.000 1.083 177 L CA 1.764 56.588 54.840 -0.026 0.000 0.752 177 L CB -0.607 41.434 42.059 -0.030 0.000 0.899 177 L HN 0.416 nan 8.230 nan 0.000 0.433 178 E N -1.224 118.919 120.200 -0.095 0.000 2.051 178 E HA -0.221 4.134 4.350 0.010 0.000 0.192 178 E C 1.840 178.347 176.600 -0.154 0.000 0.991 178 E CA 1.926 58.249 56.400 -0.128 0.000 0.799 178 E CB -0.025 29.538 29.700 -0.228 0.000 0.748 178 E HN 0.701 nan 8.360 nan 0.000 0.449 179 T N -2.773 111.623 114.554 -0.264 0.000 3.044 179 T HA 0.063 4.419 4.350 0.010 0.000 0.250 179 T C 1.706 176.335 174.700 -0.119 0.000 1.081 179 T CA 0.712 62.504 62.100 -0.513 0.000 1.040 179 T CB 0.406 68.818 68.868 -0.760 0.000 0.962 179 T HN 0.121 nan 8.240 nan 0.000 0.506 180 S N -0.233 115.445 115.700 -0.036 0.000 2.619 180 S HA 0.527 5.003 4.470 0.010 0.000 0.238 180 S C 1.873 176.491 174.600 0.029 0.000 1.068 180 S CA 0.684 58.897 58.200 0.023 0.000 0.926 180 S CB 0.029 63.243 63.200 0.023 0.000 0.864 180 S HN 1.197 nan 8.310 nan 0.000 0.493 181 G N 1.703 110.511 108.800 0.014 0.000 2.176 181 G HA2 -0.185 3.780 3.960 0.010 0.000 0.232 181 G HA3 -0.185 3.780 3.960 0.010 0.000 0.232 181 G C -0.185 174.719 174.900 0.007 0.000 0.986 181 G CA 0.241 45.350 45.100 0.015 0.000 0.643 181 G HN 1.115 nan 8.290 nan 0.000 0.522 182 N N -2.076 116.629 118.700 0.007 0.000 3.243 182 N HA 0.681 5.427 4.740 0.010 0.000 0.280 182 N C -0.105 175.410 175.510 0.007 0.000 1.545 182 N CA -1.099 51.953 53.050 0.005 0.000 0.854 182 N CB 0.266 38.758 38.487 0.009 0.000 1.612 182 N HN -0.031 nan 8.380 nan 0.000 0.577 183 L N 0.089 121.314 121.223 0.003 0.000 3.110 183 L HA 0.403 4.749 4.340 0.010 0.000 0.266 183 L C -0.788 176.089 176.870 0.012 0.000 1.257 183 L CA -0.251 54.592 54.840 0.005 0.000 1.038 183 L CB -1.377 40.672 42.059 -0.017 0.000 1.395 183 L HN 0.614 nan 8.230 nan 0.000 0.566 184 D N 1.326 121.740 120.400 0.024 0.000 2.487 184 D HA 0.290 4.936 4.640 0.010 0.000 0.243 184 D C 1.492 177.838 176.300 0.077 0.000 1.154 184 D CA 1.214 55.238 54.000 0.040 0.000 0.876 184 D CB 0.836 41.659 40.800 0.038 0.000 1.161 184 D HN 0.416 nan 8.370 nan 0.000 0.478 185 G N 2.371 111.237 108.800 0.110 0.000 2.153 185 G HA2 -0.326 3.640 3.960 0.010 0.000 0.252 185 G HA3 -0.326 3.640 3.960 0.010 0.000 0.252 185 G C 1.039 176.036 174.900 0.161 0.000 0.994 185 G CA 0.351 45.597 45.100 0.243 0.000 0.698 185 G HN 0.560 nan 8.290 nan 0.000 0.521 186 L N -0.164 121.087 121.223 0.047 0.000 2.043 186 L HA -0.083 4.263 4.340 0.010 0.000 0.212 186 L C 2.572 179.477 176.870 0.058 0.000 1.075 186 L CA 2.362 57.235 54.840 0.055 0.000 0.752 186 L CB -0.238 41.805 42.059 -0.026 0.000 0.891 186 L HN 0.497 nan 8.230 nan 0.000 0.432 187 E N -1.001 119.083 120.200 -0.193 0.000 2.515 187 E HA -0.194 4.161 4.350 0.010 0.000 0.201 187 E C 0.735 177.268 176.600 -0.111 0.000 1.071 187 E CA 0.686 56.909 56.400 -0.296 0.000 0.880 187 E CB 0.066 29.449 29.700 -0.528 0.000 0.828 187 E HN 0.667 nan 8.360 nan 0.000 0.540 188 Y N -1.237 119.230 120.300 0.280 0.000 2.531 188 Y HA 0.189 4.740 4.550 0.002 0.000 0.249 188 Y C 1.763 177.823 175.900 0.265 0.000 1.168 188 Y CA -0.426 57.855 58.100 0.302 0.000 1.226 188 Y CB 0.626 39.179 38.460 0.155 0.000 1.177 188 Y HN -0.207 nan 8.280 nan 0.000 0.527 189 K N 0.620 121.246 120.400 0.377 0.000 2.418 189 K HA 0.197 4.523 4.320 0.010 0.000 0.195 189 K C -0.089 176.555 176.600 0.074 0.000 1.035 189 K CA 0.498 56.938 56.287 0.255 0.000 1.003 189 K CB 0.597 33.284 32.500 0.312 0.000 0.793 189 K HN 0.244 nan 8.250 nan 0.000 0.494 190 L N 1.138 122.196 121.223 -0.274 0.000 2.446 190 L HA 0.234 4.580 4.340 0.010 0.000 0.268 190 L C -1.355 175.311 176.870 -0.340 0.000 0.975 190 L CA -0.622 53.926 54.840 -0.486 0.000 0.848 190 L CB 1.456 42.904 42.059 -1.017 0.000 1.225 190 L HN 0.065 nan 8.230 nan 0.000 0.410 191 H N 2.271 121.102 119.070 -0.399 0.000 2.487 191 H HA 0.186 4.748 4.556 0.009 0.000 0.333 191 H C -0.626 174.270 175.328 -0.719 0.000 1.114 191 H CA -0.057 55.710 56.048 -0.468 0.000 1.310 191 H CB 1.482 30.880 29.762 -0.608 0.000 1.462 191 H HN 0.488 nan 8.280 nan 0.000 0.516 192 D N 4.239 124.243 120.400 -0.660 0.000 2.393 192 D HA 0.000 4.646 4.640 0.010 0.000 0.232 192 D C -0.393 175.853 176.300 -0.090 0.000 1.192 192 D CA 0.042 53.721 54.000 -0.535 0.000 0.882 192 D CB -0.333 40.160 40.800 -0.512 0.000 1.038 192 D HN 0.540 nan 8.370 nan 0.000 0.499 193 F N 1.665 121.592 119.950 -0.037 0.000 2.645 193 F HA 0.246 4.775 4.527 0.003 0.000 0.300 193 F C 2.108 177.922 175.800 0.024 0.000 1.115 193 F CA -0.725 57.291 58.000 0.027 0.000 1.355 193 F CB 0.939 39.949 39.000 0.017 0.000 1.026 193 F HN 0.505 nan 8.300 nan 0.000 0.536 194 G N -0.822 108.066 108.800 0.146 0.000 2.920 194 G HA2 -0.208 3.757 3.960 0.010 0.000 0.208 194 G HA3 -0.208 3.757 3.960 0.010 0.000 0.208 194 G C 1.221 176.221 174.900 0.166 0.000 1.159 194 G CA 0.045 45.211 45.100 0.110 0.000 0.784 194 G HN 0.267 nan 8.290 nan 0.000 0.535 195 Y N 2.649 122.980 120.300 0.051 0.000 2.040 195 Y HA -0.283 4.272 4.550 0.008 0.000 0.275 195 Y C 2.859 178.775 175.900 0.027 0.000 1.171 195 Y CA 1.979 60.100 58.100 0.034 0.000 1.123 195 Y CB -0.249 38.230 38.460 0.032 0.000 0.963 195 Y HN 0.404 nan 8.280 nan 0.000 0.493 196 R N -0.817 119.799 120.500 0.194 0.000 2.235 196 R HA 0.054 4.400 4.340 0.010 0.000 0.213 196 R C 1.999 178.347 176.300 0.080 0.000 1.059 196 R CA 1.257 57.399 56.100 0.070 0.000 0.997 196 R CB -0.855 29.453 30.300 0.014 0.000 0.884 196 R HN 0.343 nan 8.270 nan 0.000 0.462 197 G N 1.671 110.533 108.800 0.103 0.000 3.042 197 G HA2 0.149 4.114 3.960 0.010 0.000 0.212 197 G HA3 0.149 4.114 3.960 0.010 0.000 0.212 197 G C 0.553 175.501 174.900 0.080 0.000 1.166 197 G CA 0.260 45.409 45.100 0.082 0.000 0.767 197 G HN 0.209 nan 8.290 nan 0.000 0.546 198 V N -1.281 118.689 119.914 0.094 0.000 2.973 198 V HA 0.579 4.705 4.120 0.010 0.000 0.314 198 V C 1.438 177.561 176.094 0.048 0.000 1.066 198 V CA 0.250 62.592 62.300 0.070 0.000 1.021 198 V CB 1.374 33.240 31.823 0.072 0.000 1.076 198 V HN 0.149 nan 8.190 nan 0.000 0.462 199 S N 0.477 116.183 115.700 0.009 0.000 2.481 199 S HA 0.126 4.601 4.470 0.010 0.000 0.231 199 S C 0.819 175.425 174.600 0.010 0.000 0.996 199 S CA 0.489 58.690 58.200 0.003 0.000 0.942 199 S CB -0.722 62.465 63.200 -0.021 0.000 0.768 199 S HN 1.949 nan 8.310 nan 0.000 0.520 200 S N -1.125 114.586 115.700 0.019 0.000 2.655 200 S HA 0.442 4.918 4.470 0.010 0.000 0.266 200 S C 0.103 174.748 174.600 0.075 0.000 1.149 200 S CA -0.553 57.670 58.200 0.038 0.000 0.818 200 S CB 0.984 64.195 63.200 0.018 0.000 1.130 200 S HN -0.033 nan 8.310 nan 0.000 0.476 201 Q N 0.743 120.598 119.800 0.091 0.000 2.079 201 Q HA 0.050 4.396 4.340 0.010 0.000 0.200 201 Q C 1.874 177.916 176.000 0.070 0.000 0.974 201 Q CA 2.333 58.214 55.803 0.129 0.000 0.840 201 Q CB -0.354 28.454 28.738 0.116 0.000 0.898 201 Q HN 0.802 nan 8.270 nan 0.000 0.430 202 E N -1.375 118.855 120.200 0.049 0.000 2.106 202 E HA -0.156 4.200 4.350 0.010 0.000 0.192 202 E C 1.517 178.105 176.600 -0.020 0.000 0.984 202 E CA 1.491 57.911 56.400 0.035 0.000 0.806 202 E CB 0.076 29.820 29.700 0.072 0.000 0.750 202 E HN 0.356 nan 8.360 nan 0.000 0.458 203 T N 0.492 115.020 114.554 -0.043 0.000 2.746 203 T HA -0.135 4.220 4.350 0.010 0.000 0.267 203 T C 1.788 176.475 174.700 -0.022 0.000 1.039 203 T CA 1.199 63.239 62.100 -0.100 0.000 1.142 203 T CB -0.235 68.516 68.868 -0.195 0.000 0.866 203 T HN 0.317 nan 8.240 nan 0.000 0.444 204 A N 1.317 124.117 122.820 -0.033 0.000 1.877 204 A HA 0.090 4.415 4.320 0.010 0.000 0.216 204 A C 2.614 180.087 177.584 -0.185 0.000 1.186 204 A CA 1.931 53.897 52.037 -0.117 0.000 0.620 204 A CB -1.359 17.512 19.000 -0.215 0.000 0.822 204 A HN 0.511 nan 8.150 nan 0.000 0.443 205 G N -0.012 108.692 108.800 -0.160 0.000 2.421 205 G HA2 -0.173 3.792 3.960 0.010 0.000 0.216 205 G HA3 -0.173 3.792 3.960 0.010 0.000 0.216 205 G C 1.536 176.328 174.900 -0.180 0.000 1.171 205 G CA 1.143 46.145 45.100 -0.163 0.000 0.775 205 G HN 0.475 nan 8.290 nan 0.000 0.543 206 I N 1.233 121.687 120.570 -0.194 0.000 2.142 206 I HA -0.089 4.087 4.170 0.010 0.000 0.240 206 I C 3.104 179.168 176.117 -0.089 0.000 1.078 206 I CA 1.245 62.402 61.300 -0.238 0.000 1.343 206 I CB -0.540 37.338 38.000 -0.204 0.000 1.046 206 I HN 0.235 nan 8.210 nan 0.000 0.405 207 G N 0.187 109.013 108.800 0.043 0.000 2.422 207 G HA2 -0.189 3.777 3.960 0.010 0.000 0.218 207 G HA3 -0.189 3.777 3.960 0.010 0.000 0.218 207 G C 1.843 176.698 174.900 -0.075 0.000 1.146 207 G CA 0.787 45.862 45.100 -0.042 0.000 0.769 207 G HN 0.495 nan 8.290 nan 0.000 0.547 208 A N 1.401 124.169 122.820 -0.086 0.000 1.898 208 A HA -0.025 4.301 4.320 0.010 0.000 0.216 208 A C 2.758 180.298 177.584 -0.073 0.000 1.181 208 A CA 2.505 54.488 52.037 -0.090 0.000 0.620 208 A CB -0.794 18.110 19.000 -0.159 0.000 0.819 208 A HN 0.742 nan 8.150 nan 0.000 0.442 209 S N 0.321 115.952 115.700 -0.116 0.000 2.382 209 S HA -0.019 4.457 4.470 0.010 0.000 0.228 209 S C 2.084 176.600 174.600 -0.140 0.000 1.027 209 S CA 1.463 59.568 58.200 -0.158 0.000 0.991 209 S CB -0.692 62.426 63.200 -0.137 0.000 0.823 209 S HN 0.907 nan 8.310 nan 0.000 0.469 210 A N 1.647 124.408 122.820 -0.099 0.000 1.898 210 A HA -0.085 4.241 4.320 0.010 0.000 0.216 210 A C 2.106 179.596 177.584 -0.157 0.000 1.181 210 A CA 1.825 53.734 52.037 -0.215 0.000 0.620 210 A CB -1.421 17.513 19.000 -0.110 0.000 0.819 210 A HN 0.755 nan 8.150 nan 0.000 0.442 211 H N 0.032 119.019 119.070 -0.140 0.000 2.352 211 H HA -0.020 4.538 4.556 0.004 0.000 0.299 211 H C 1.586 176.909 175.328 -0.009 0.000 1.097 211 H CA 1.910 57.922 56.048 -0.061 0.000 1.311 211 H CB -0.310 29.405 29.762 -0.079 0.000 1.377 211 H HN 0.363 nan 8.280 nan 0.000 0.504 212 L N -0.456 120.726 121.223 -0.069 0.000 2.456 212 L HA -0.098 4.248 4.340 0.010 0.000 0.224 212 L C 2.260 179.139 176.870 0.015 0.000 1.148 212 L CA 0.241 55.067 54.840 -0.023 0.000 0.825 212 L CB -0.122 41.954 42.059 0.029 0.000 0.937 212 L HN 0.207 nan 8.230 nan 0.000 0.450 213 V N 0.285 120.110 119.914 -0.148 0.000 2.469 213 V HA -0.269 3.856 4.120 0.010 0.000 0.251 213 V C 1.905 177.738 176.094 -0.435 0.000 1.064 213 V CA 1.797 63.801 62.300 -0.494 0.000 1.066 213 V CB -0.427 31.023 31.823 -0.621 0.000 0.667 213 V HN 0.597 nan 8.190 nan 0.000 0.461 214 N N -2.151 116.316 118.700 -0.388 0.000 2.463 214 N HA 0.193 4.938 4.740 0.010 0.000 0.183 214 N C 0.194 175.227 175.510 -0.796 0.000 1.064 214 N CA 0.400 53.121 53.050 -0.548 0.000 0.879 214 N CB 0.670 38.876 38.487 -0.469 0.000 1.148 214 N HN 0.410 nan 8.380 nan 0.000 0.451 215 F N 0.207 119.894 119.950 -0.439 0.000 2.664 215 F HA 0.439 4.968 4.527 0.004 0.000 0.329 215 F C 1.313 176.968 175.800 -0.242 0.000 1.090 215 F CA -0.822 56.959 58.000 -0.366 0.000 0.978 215 F CB 1.825 40.573 39.000 -0.420 0.000 1.378 215 F HN -0.433 nan 8.300 nan 0.000 0.495 216 K N -0.047 120.424 120.400 0.118 0.000 2.360 216 K HA 0.232 4.557 4.320 0.010 0.000 0.196 216 K C 0.498 177.289 176.600 0.317 0.000 1.049 216 K CA 0.037 56.448 56.287 0.208 0.000 1.049 216 K CB 0.741 33.379 32.500 0.230 0.000 0.881 216 K HN 0.693 nan 8.250 nan 0.000 0.542 217 G N 1.009 109.945 108.800 0.227 0.000 2.338 217 G HA2 0.251 4.217 3.960 0.010 0.000 0.295 217 G HA3 0.251 4.217 3.960 0.010 0.000 0.295 217 G C -0.847 173.566 174.900 -0.811 0.000 1.132 217 G CA 0.103 45.018 45.100 -0.309 0.000 0.922 217 G HN -0.064 nan 8.290 nan 0.000 0.427 218 T N 1.006 115.049 114.554 -0.852 0.000 3.041 218 T HA 0.307 4.663 4.350 0.010 0.000 0.321 218 T C -0.432 174.192 174.700 -0.126 0.000 1.184 218 T CA -0.648 61.158 62.100 -0.490 0.000 1.050 218 T CB 1.680 70.444 68.868 -0.174 0.000 1.159 218 T HN 0.264 nan 8.240 nan 0.000 0.469 219 D N 2.375 122.828 120.400 0.088 0.000 2.328 219 D HA 0.168 4.814 4.640 0.010 0.000 0.221 219 D C 0.144 176.525 176.300 0.134 0.000 1.072 219 D CA 0.412 54.532 54.000 0.200 0.000 0.850 219 D CB 0.538 41.520 40.800 0.304 0.000 0.922 219 D HN 0.470 nan 8.370 nan 0.000 0.516 220 T N 0.906 115.449 114.554 -0.018 0.000 3.042 220 T HA 0.147 4.503 4.350 0.010 0.000 0.356 220 T C 1.741 176.357 174.700 -0.141 0.000 1.233 220 T CA -0.429 61.552 62.100 -0.198 0.000 1.038 220 T CB 1.566 70.141 68.868 -0.490 0.000 1.089 220 T HN -0.065 nan 8.240 nan 0.000 0.531 221 V N 1.123 121.017 119.914 -0.034 0.000 2.867 221 V HA -0.033 4.092 4.120 0.010 0.000 0.260 221 V C 2.443 178.510 176.094 -0.044 0.000 1.099 221 V CA 1.601 63.891 62.300 -0.017 0.000 1.122 221 V CB -1.141 30.702 31.823 0.033 0.000 0.708 221 V HN 0.756 nan 8.190 nan 0.000 0.490 222 A N 1.396 124.167 122.820 -0.082 0.000 1.972 222 A HA 0.056 4.381 4.320 0.010 0.000 0.219 222 A C 2.375 179.900 177.584 -0.099 0.000 1.169 222 A CA 1.761 53.753 52.037 -0.076 0.000 0.635 222 A CB -1.381 17.560 19.000 -0.098 0.000 0.810 222 A HN 0.723 nan 8.150 nan 0.000 0.446 223 G N 0.393 109.106 108.800 -0.146 0.000 2.418 223 G HA2 -0.183 3.783 3.960 0.010 0.000 0.217 223 G HA3 -0.183 3.783 3.960 0.010 0.000 0.217 223 G C 1.384 176.194 174.900 -0.150 0.000 1.158 223 G CA 1.174 46.184 45.100 -0.150 0.000 0.771 223 G HN 0.425 nan 8.290 nan 0.000 0.545 224 I N 1.725 122.226 120.570 -0.115 0.000 2.252 224 I HA -0.092 4.084 4.170 0.010 0.000 0.245 224 I C 3.210 179.281 176.117 -0.078 0.000 1.102 224 I CA 1.279 62.516 61.300 -0.105 0.000 1.385 224 I CB -1.456 36.514 38.000 -0.050 0.000 1.064 224 I HN 0.251 nan 8.210 nan 0.000 0.414 225 A N 1.250 124.045 122.820 -0.041 0.000 1.933 225 A HA -0.173 4.153 4.320 0.010 0.000 0.218 225 A C 2.465 180.065 177.584 0.026 0.000 1.175 225 A CA 1.273 53.304 52.037 -0.010 0.000 0.628 225 A CB -0.877 18.126 19.000 0.005 0.000 0.814 225 A HN 0.432 nan 8.150 nan 0.000 0.444 226 L N -0.478 120.774 121.223 0.048 0.000 2.017 226 L HA -0.170 4.176 4.340 0.010 0.000 0.208 226 L C 2.388 179.388 176.870 0.216 0.000 1.073 226 L CA 1.604 56.560 54.840 0.193 0.000 0.745 226 L CB -0.253 41.836 42.059 0.050 0.000 0.894 226 L HN 0.435 nan 8.230 nan 0.000 0.432 227 I N -0.153 120.404 120.570 -0.023 0.000 2.163 227 I HA -0.357 3.819 4.170 0.010 0.000 0.243 227 I C 2.501 178.640 176.117 0.036 0.000 1.085 227 I CA 1.645 62.861 61.300 -0.141 0.000 1.347 227 I CB -0.282 37.346 38.000 -0.621 0.000 1.044 227 I HN 0.226 nan 8.210 nan 0.000 0.408 228 K N 0.428 120.824 120.400 -0.008 0.000 2.097 228 K HA -0.208 4.117 4.320 0.010 0.000 0.205 228 K C 2.160 178.745 176.600 -0.025 0.000 1.050 228 K CA 1.165 57.454 56.287 0.002 0.000 0.938 228 K CB -0.133 32.357 32.500 -0.017 0.000 0.718 228 K HN 0.214 nan 8.250 nan 0.000 0.442 229 K N 0.034 120.390 120.400 -0.073 0.000 2.103 229 K HA -0.110 4.216 4.320 0.010 0.000 0.204 229 K C 1.252 177.604 176.600 -0.414 0.000 1.052 229 K CA 1.314 57.425 56.287 -0.293 0.000 0.945 229 K CB 0.130 32.359 32.500 -0.453 0.000 0.722 229 K HN 0.140 nan 8.250 nan 0.000 0.443 230 Y N -2.224 118.096 120.300 0.033 0.000 2.498 230 Y HA 0.113 4.664 4.550 0.003 0.000 0.259 230 Y C 0.920 176.676 175.900 -0.240 0.000 1.086 230 Y CA -0.019 58.035 58.100 -0.077 0.000 1.287 230 Y CB 0.617 39.073 38.460 -0.007 0.000 1.146 230 Y HN 0.009 nan 8.280 nan 0.000 0.523 231 Y N -0.833 119.582 120.300 0.192 0.000 2.817 231 Y HA 0.523 5.074 4.550 0.002 0.000 0.257 231 Y C 1.203 177.195 175.900 0.154 0.000 1.055 231 Y CA 0.156 58.386 58.100 0.217 0.000 1.319 231 Y CB 0.305 38.975 38.460 0.350 0.000 1.481 231 Y HN -0.145 nan 8.280 nan 0.000 0.471 232 G N 0.961 109.923 108.800 0.271 0.000 2.895 232 G HA2 0.115 4.081 3.960 0.010 0.000 0.686 232 G HA3 0.115 4.081 3.960 0.010 0.000 0.686 232 G C -0.562 174.458 174.900 0.200 0.000 1.108 232 G CA -0.399 44.799 45.100 0.164 0.000 0.761 232 G HN 0.415 nan 8.290 nan 0.000 0.611 233 T N -0.260 114.377 114.554 0.137 0.000 2.907 233 T HA 0.734 5.089 4.350 0.010 0.000 0.292 233 T C 1.017 175.770 174.700 0.088 0.000 1.043 233 T CA -0.580 61.603 62.100 0.139 0.000 1.003 233 T CB 2.627 71.580 68.868 0.142 0.000 1.084 233 T HN 0.611 nan 8.240 nan 0.000 0.483 234 K N 0.489 120.936 120.400 0.079 0.000 2.099 234 K HA 0.033 4.359 4.320 0.010 0.000 0.203 234 K C 0.834 177.464 176.600 0.049 0.000 1.047 234 K CA 0.524 56.844 56.287 0.054 0.000 0.963 234 K CB 0.003 32.530 32.500 0.045 0.000 0.759 234 K HN 0.854 nan 8.250 nan 0.000 0.451 235 D N 1.486 121.918 120.400 0.054 0.000 2.472 235 D HA -0.044 4.601 4.640 0.010 0.000 0.237 235 D C -2.039 174.292 176.300 0.050 0.000 1.141 235 D CA -0.945 53.083 54.000 0.048 0.000 0.875 235 D CB 1.008 41.836 40.800 0.047 0.000 1.192 235 D HN -0.093 nan 8.370 nan 0.000 0.450 236 P HA -0.021 nan 4.420 nan 0.000 0.221 236 P C 0.093 177.425 177.300 0.054 0.000 1.150 236 P CA 0.448 63.575 63.100 0.043 0.000 0.800 236 P CB 0.342 32.064 31.700 0.037 0.000 0.787 237 V N 0.283 120.236 119.914 0.066 0.000 2.320 237 V HA 0.194 4.320 4.120 0.010 0.000 0.257 237 V C -1.753 174.404 176.094 0.106 0.000 0.996 237 V CA -1.075 61.279 62.300 0.089 0.000 0.928 237 V CB 0.907 32.788 31.823 0.097 0.000 1.169 237 V HN -0.011 nan 8.190 nan 0.000 0.475 238 P HA -0.003 nan 4.420 nan 0.000 0.216 238 P C 0.863 178.228 177.300 0.108 0.000 1.150 238 P CA 1.380 64.535 63.100 0.091 0.000 0.837 238 P CB 0.352 32.078 31.700 0.044 0.000 0.786 239 G N -1.982 106.889 108.800 0.118 0.000 2.696 239 G HA2 0.576 4.542 3.960 0.010 0.000 0.295 239 G HA3 0.576 4.542 3.960 0.010 0.000 0.295 239 G C -2.071 172.963 174.900 0.224 0.000 1.398 239 G CA -0.589 44.603 45.100 0.153 0.000 0.920 239 G HN 0.122 nan 8.290 nan 0.000 0.492 240 Y N -0.556 119.803 120.300 0.099 0.000 2.609 240 Y HA 0.869 5.421 4.550 0.003 0.000 0.342 240 Y C -0.369 175.638 175.900 0.178 0.000 1.058 240 Y CA -1.102 57.070 58.100 0.121 0.000 1.055 240 Y CB 2.137 40.677 38.460 0.133 0.000 1.292 240 Y HN 0.781 nan 8.280 nan 0.000 0.476 241 S N 0.827 116.439 115.700 -0.146 0.000 2.671 241 S HA 0.816 5.292 4.470 0.010 0.000 0.277 241 S C -1.550 173.043 174.600 -0.012 0.000 1.165 241 S CA -0.137 57.924 58.200 -0.232 0.000 0.822 241 S CB 1.329 64.517 63.200 -0.019 0.000 1.150 241 S HN 1.449 nan 8.310 nan 0.000 0.479 242 V N 0.063 119.933 119.914 -0.074 0.000 3.074 242 V HA 0.817 4.943 4.120 0.010 0.000 0.314 242 V C -2.879 173.112 176.094 -0.172 0.000 1.117 242 V CA -2.474 59.791 62.300 -0.058 0.000 1.014 242 V CB 0.496 32.299 31.823 -0.033 0.000 1.057 242 V HN 0.721 nan 8.190 nan 0.000 0.438 243 P HA 0.478 nan 4.420 nan 0.000 0.264 243 P C -0.545 176.494 177.300 -0.435 0.000 1.183 243 P CA 0.617 63.413 63.100 -0.508 0.000 0.763 243 P CB 0.478 31.528 31.700 -1.084 0.000 0.807 244 A N 2.274 124.874 122.820 -0.366 0.000 2.520 244 A HA 0.728 5.054 4.320 0.010 0.000 0.298 244 A C -0.669 176.782 177.584 -0.223 0.000 1.051 244 A CA -0.567 51.299 52.037 -0.286 0.000 0.690 244 A CB 1.563 20.404 19.000 -0.266 0.000 1.281 244 A HN 0.541 nan 8.150 nan 0.000 0.402 245 A N 1.056 123.767 122.820 -0.181 0.000 2.304 245 A HA 0.668 4.994 4.320 0.010 0.000 0.271 245 A C 0.234 177.719 177.584 -0.166 0.000 1.091 245 A CA 0.218 52.189 52.037 -0.110 0.000 0.812 245 A CB 0.189 19.156 19.000 -0.055 0.000 1.056 245 A HN 1.052 nan 8.150 nan 0.000 0.489 246 E N -0.201 119.927 120.200 -0.120 0.000 2.355 246 E HA 0.439 4.794 4.350 0.010 0.000 0.261 246 E C -0.152 176.369 176.600 -0.132 0.000 0.943 246 E CA -0.691 55.609 56.400 -0.167 0.000 0.806 246 E CB 0.580 30.226 29.700 -0.091 0.000 1.286 246 E HN 0.658 nan 8.360 nan 0.000 0.424 247 H N 0.132 119.182 119.070 -0.032 0.000 2.352 247 H HA -0.153 4.409 4.556 0.010 0.000 0.299 247 H C 2.258 177.596 175.328 0.017 0.000 1.097 247 H CA 2.746 58.778 56.048 -0.027 0.000 1.311 247 H CB 0.136 29.863 29.762 -0.059 0.000 1.377 247 H HN 0.627 nan 8.280 nan 0.000 0.504 248 S N -0.817 114.962 115.700 0.132 0.000 2.419 248 S HA -0.183 4.293 4.470 0.010 0.000 0.235 248 S C 2.113 176.799 174.600 0.145 0.000 1.019 248 S CA 1.680 59.946 58.200 0.111 0.000 0.982 248 S CB -0.503 62.739 63.200 0.070 0.000 0.789 248 S HN 0.336 nan 8.310 nan 0.000 0.490 249 T N 1.429 116.073 114.554 0.150 0.000 3.023 249 T HA 0.236 4.592 4.350 0.010 0.000 0.266 249 T C 1.484 176.393 174.700 0.350 0.000 1.093 249 T CA 0.814 63.051 62.100 0.228 0.000 1.129 249 T CB -0.188 68.778 68.868 0.165 0.000 0.899 249 T HN 0.336 nan 8.240 nan 0.000 0.491 250 I N 1.381 122.103 120.570 0.253 0.000 2.512 250 I HA 0.001 4.176 4.170 0.010 0.000 0.247 250 I C 2.882 179.195 176.117 0.327 0.000 1.094 250 I CA 1.402 62.851 61.300 0.249 0.000 1.427 250 I CB -1.740 36.361 38.000 0.168 0.000 1.149 250 I HN 0.323 nan 8.210 nan 0.000 0.438 251 T N 0.099 114.800 114.554 0.245 0.000 2.881 251 T HA -0.021 4.335 4.350 0.010 0.000 0.270 251 T C 1.963 176.824 174.700 0.269 0.000 1.068 251 T CA 1.035 63.296 62.100 0.268 0.000 1.131 251 T CB -0.461 68.507 68.868 0.167 0.000 0.871 251 T HN 0.242 nan 8.240 nan 0.000 0.479 252 A N 0.470 123.433 122.820 0.239 0.000 2.076 252 A HA 0.029 4.355 4.320 0.010 0.000 0.220 252 A C 1.876 179.492 177.584 0.054 0.000 1.160 252 A CA 0.995 53.097 52.037 0.109 0.000 0.653 252 A CB -1.201 17.815 19.000 0.028 0.000 0.801 252 A HN 0.753 nan 8.150 nan 0.000 0.455 253 W N -0.726 120.602 121.300 0.047 0.000 2.678 253 W HA 0.362 5.026 4.660 0.007 0.000 0.256 253 W C 1.317 177.876 176.519 0.067 0.000 1.280 253 W CA 1.311 58.670 57.345 0.023 0.000 1.345 253 W CB -0.292 29.192 29.460 0.041 0.000 1.118 253 W HN 0.653 nan 8.180 nan 0.000 0.629 254 G N 0.301 109.283 108.800 0.303 0.000 2.697 254 G HA2 -0.227 3.739 3.960 0.010 0.000 0.686 254 G HA3 -0.227 3.739 3.960 0.010 0.000 0.686 254 G C 0.727 175.722 174.900 0.159 0.000 1.179 254 G CA -0.355 44.879 45.100 0.223 0.000 0.765 254 G HN 0.209 nan 8.290 nan 0.000 0.649 255 K N -0.109 120.271 120.400 -0.033 0.000 2.113 255 K HA -0.152 4.173 4.320 0.010 0.000 0.208 255 K C 1.083 177.446 176.600 -0.395 0.000 1.047 255 K CA 1.984 58.007 56.287 -0.440 0.000 0.928 255 K CB -0.020 32.179 32.500 -0.502 0.000 0.716 255 K HN 0.370 nan 8.250 nan 0.000 0.446 256 D N 0.513 120.756 120.400 -0.262 0.000 2.349 256 D HA -0.025 4.621 4.640 0.010 0.000 0.224 256 D C 0.189 176.148 176.300 -0.567 0.000 1.029 256 D CA 0.798 54.552 54.000 -0.411 0.000 0.879 256 D CB 0.046 40.577 40.800 -0.448 0.000 0.906 256 D HN 0.508 nan 8.370 nan 0.000 0.528 257 H N -0.586 118.451 119.070 -0.056 0.000 2.492 257 H HA 0.190 4.752 4.556 0.009 0.000 0.264 257 H C 1.268 176.528 175.328 -0.114 0.000 1.150 257 H CA -0.234 55.803 56.048 -0.019 0.000 0.962 257 H CB 0.677 30.521 29.762 0.136 0.000 1.766 257 H HN 0.011 nan 8.280 nan 0.000 0.589 258 E N 1.680 121.781 120.200 -0.164 0.000 2.051 258 E HA -0.217 4.139 4.350 0.010 0.000 0.192 258 E C 2.113 178.253 176.600 -0.766 0.000 0.991 258 E CA 0.993 57.141 56.400 -0.421 0.000 0.799 258 E CB 0.264 29.715 29.700 -0.415 0.000 0.748 258 E HN 0.364 nan 8.360 nan 0.000 0.449 259 K N 0.441 120.493 120.400 -0.581 0.000 2.074 259 K HA -0.230 4.096 4.320 0.010 0.000 0.209 259 K C 1.606 178.015 176.600 -0.318 0.000 1.048 259 K CA 1.990 58.002 56.287 -0.460 0.000 0.926 259 K CB -0.096 32.247 32.500 -0.261 0.000 0.713 259 K HN 0.118 nan 8.250 nan 0.000 0.444 260 D N 0.315 120.562 120.400 -0.255 0.000 2.123 260 D HA -0.163 4.483 4.640 0.010 0.000 0.196 260 D C 1.822 177.661 176.300 -0.769 0.000 0.992 260 D CA 1.445 55.281 54.000 -0.274 0.000 0.833 260 D CB -0.257 40.541 40.800 -0.002 0.000 0.954 260 D HN 0.391 nan 8.370 nan 0.000 0.455 261 A N 0.782 122.951 122.820 -1.085 0.000 1.877 261 A HA -0.181 4.145 4.320 0.010 0.000 0.216 261 A C 2.071 179.423 177.584 -0.387 0.000 1.186 261 A CA 1.024 52.208 52.037 -1.423 0.000 0.620 261 A CB -0.878 17.486 19.000 -1.061 0.000 0.822 261 A HN 0.079 nan 8.150 nan 0.000 0.443 262 F N 0.047 119.746 119.950 -0.418 0.000 2.069 262 F HA -0.144 4.389 4.527 0.011 0.000 0.298 262 F C 2.394 178.143 175.800 -0.083 0.000 1.113 262 F CA 1.313 59.165 58.000 -0.246 0.000 1.214 262 F CB -1.159 37.459 39.000 -0.636 0.000 0.978 262 F HN 0.515 nan 8.300 nan 0.000 0.474 263 E N -0.904 119.332 120.200 0.060 0.000 2.051 263 E HA -0.262 4.094 4.350 0.010 0.000 0.192 263 E C 2.438 179.081 176.600 0.071 0.000 0.991 263 E CA 1.378 57.816 56.400 0.064 0.000 0.799 263 E CB -0.472 29.244 29.700 0.026 0.000 0.748 263 E HN 0.464 nan 8.360 nan 0.000 0.449 264 H N 0.362 119.381 119.070 -0.083 0.000 2.319 264 H HA -0.131 4.430 4.556 0.009 0.000 0.299 264 H C 2.176 177.541 175.328 0.061 0.000 1.092 264 H CA 1.938 57.980 56.048 -0.010 0.000 1.302 264 H CB -0.025 29.715 29.762 -0.038 0.000 1.373 264 H HN 0.272 nan 8.280 nan 0.000 0.497 265 I N 0.839 121.484 120.570 0.125 0.000 2.252 265 I HA -0.224 3.952 4.170 0.010 0.000 0.245 265 I C 2.826 179.064 176.117 0.201 0.000 1.102 265 I CA 1.129 62.548 61.300 0.199 0.000 1.385 265 I CB -0.115 38.040 38.000 0.258 0.000 1.064 265 I HN 0.174 nan 8.210 nan 0.000 0.414 266 V N -2.734 117.274 119.914 0.156 0.000 2.809 266 V HA -0.146 3.979 4.120 0.010 0.000 0.256 266 V C 2.104 178.228 176.094 0.050 0.000 1.080 266 V CA 1.994 64.368 62.300 0.123 0.000 1.102 266 V CB -1.241 30.657 31.823 0.124 0.000 0.705 266 V HN 0.346 nan 8.190 nan 0.000 0.475 267 T N -0.327 114.220 114.554 -0.011 0.000 2.896 267 T HA -0.061 4.294 4.350 0.010 0.000 0.263 267 T C 1.984 176.586 174.700 -0.163 0.000 1.050 267 T CA 1.300 63.360 62.100 -0.066 0.000 1.140 267 T CB -0.246 68.587 68.868 -0.058 0.000 0.877 267 T HN 0.454 nan 8.240 nan 0.000 0.457 268 Q N 0.338 119.960 119.800 -0.296 0.000 2.170 268 Q HA 0.027 4.373 4.340 0.010 0.000 0.203 268 Q C 0.367 175.935 176.000 -0.721 0.000 0.976 268 Q CA 1.086 56.552 55.803 -0.562 0.000 0.858 268 Q CB -0.173 28.104 28.738 -0.768 0.000 0.907 268 Q HN 0.587 nan 8.270 nan 0.000 0.433 269 F N 0.192 120.109 119.950 -0.055 0.000 2.831 269 F HA 0.166 4.698 4.527 0.010 0.000 0.355 269 F C 1.425 177.199 175.800 -0.044 0.000 1.341 269 F CA -0.349 57.626 58.000 -0.041 0.000 1.201 269 F CB 0.313 39.290 39.000 -0.039 0.000 1.058 269 F HN -0.080 nan 8.300 nan 0.000 0.514 270 S N -1.518 114.204 115.700 0.036 0.000 2.399 270 S HA -0.145 4.331 4.470 0.010 0.000 0.231 270 S C 1.641 176.255 174.600 0.023 0.000 1.022 270 S CA 1.541 59.750 58.200 0.016 0.000 0.983 270 S CB -0.239 62.952 63.200 -0.015 0.000 0.803 270 S HN 0.292 nan 8.310 nan 0.000 0.480 271 S N 0.567 116.288 115.700 0.036 0.000 2.523 271 S HA 0.399 4.875 4.470 0.010 0.000 0.217 271 S C 0.427 175.051 174.600 0.041 0.000 0.996 271 S CA 0.010 58.227 58.200 0.029 0.000 0.921 271 S CB 0.603 63.815 63.200 0.020 0.000 0.829 271 S HN 0.649 nan 8.310 nan 0.000 0.495 272 V N -1.124 118.834 119.914 0.074 0.000 2.960 272 V HA 0.673 4.798 4.120 0.010 0.000 0.315 272 V C -3.330 172.781 176.094 0.027 0.000 1.087 272 V CA -3.290 59.046 62.300 0.061 0.000 0.982 272 V CB 1.140 33.025 31.823 0.104 0.000 1.039 272 V HN -0.225 nan 8.190 nan 0.000 0.437 273 P HA 0.221 nan 4.420 nan 0.000 0.264 273 P C -0.791 176.448 177.300 -0.101 0.000 1.183 273 P CA 0.344 63.409 63.100 -0.058 0.000 0.763 273 P CB 0.820 32.487 31.700 -0.054 0.000 0.807 274 V N 2.937 122.768 119.914 -0.139 0.000 2.623 274 V HA 0.426 4.552 4.120 0.010 0.000 0.304 274 V C -0.544 175.412 176.094 -0.231 0.000 1.054 274 V CA -0.537 61.637 62.300 -0.210 0.000 0.882 274 V CB 1.981 33.713 31.823 -0.151 0.000 1.002 274 V HN 0.528 nan 8.190 nan 0.000 0.424 275 S N 5.604 121.157 115.700 -0.246 0.000 2.475 275 S HA 0.702 5.178 4.470 0.010 0.000 0.281 275 S C -0.807 173.650 174.600 -0.238 0.000 1.198 275 S CA -0.409 57.646 58.200 -0.242 0.000 1.063 275 S CB 1.037 64.104 63.200 -0.222 0.000 0.972 275 S HN 0.801 nan 8.310 nan 0.000 0.486 276 V N 6.081 125.846 119.914 -0.249 0.000 2.409 276 V HA 0.356 4.482 4.120 0.010 0.000 0.290 276 V C 0.170 176.158 176.094 -0.178 0.000 1.017 276 V CA -0.937 61.244 62.300 -0.200 0.000 0.841 276 V CB 1.434 33.154 31.823 -0.172 0.000 1.003 276 V HN 0.761 nan 8.190 nan 0.000 0.426 277 V N 4.974 124.779 119.914 -0.181 0.000 2.493 277 V HA 0.091 4.217 4.120 0.010 0.000 0.292 277 V C 1.137 177.205 176.094 -0.043 0.000 1.016 277 V CA 1.165 63.348 62.300 -0.195 0.000 1.097 277 V CB 1.508 33.067 31.823 -0.439 0.000 0.947 277 V HN 1.027 nan 8.190 nan 0.000 0.479 278 S N 3.525 119.244 115.700 0.032 0.000 2.629 278 S HA 0.131 4.607 4.470 0.010 0.000 0.236 278 S C 0.860 175.550 174.600 0.150 0.000 1.010 278 S CA 0.164 58.491 58.200 0.211 0.000 0.981 278 S CB 0.053 63.420 63.200 0.277 0.000 0.919 278 S HN 1.018 nan 8.310 nan 0.000 0.514 279 D N 0.370 120.815 120.400 0.076 0.000 2.431 279 D HA 0.192 4.838 4.640 0.010 0.000 0.213 279 D C 1.014 177.308 176.300 -0.010 0.000 1.130 279 D CA 0.055 54.068 54.000 0.020 0.000 0.834 279 D CB -0.211 40.592 40.800 0.005 0.000 0.985 279 D HN 0.009 nan 8.370 nan 0.000 0.504 280 S N -0.040 115.631 115.700 -0.048 0.000 2.389 280 S HA -0.214 4.262 4.470 0.010 0.000 0.231 280 S C 0.913 175.153 174.600 -0.600 0.000 1.052 280 S CA 1.687 59.659 58.200 -0.380 0.000 1.053 280 S CB -0.292 62.491 63.200 -0.695 0.000 0.886 280 S HN 0.579 nan 8.310 nan 0.000 0.456 281 Y N -1.158 119.153 120.300 0.018 0.000 2.784 281 Y HA 0.397 4.954 4.550 0.011 0.000 0.267 281 Y C 0.268 176.159 175.900 -0.016 0.000 1.117 281 Y CA -0.459 57.634 58.100 -0.012 0.000 1.231 281 Y CB 0.875 39.316 38.460 -0.031 0.000 1.441 281 Y HN 0.047 nan 8.280 nan 0.000 0.469 282 D N 0.315 120.786 120.400 0.118 0.000 2.351 282 D HA 0.095 4.741 4.640 0.010 0.000 0.235 282 D C 0.331 176.625 176.300 -0.010 0.000 1.331 282 D CA -0.099 53.932 54.000 0.052 0.000 0.959 282 D CB 1.063 41.917 40.800 0.091 0.000 1.432 282 D HN 0.185 nan 8.370 nan 0.000 0.544 283 I N 3.600 124.075 120.570 -0.158 0.000 2.185 283 I HA -0.280 3.896 4.170 0.010 0.000 0.246 283 I C 1.231 177.257 176.117 -0.151 0.000 1.088 283 I CA 1.942 63.103 61.300 -0.231 0.000 1.347 283 I CB -0.291 37.422 38.000 -0.477 0.000 1.041 283 I HN 0.443 nan 8.210 nan 0.000 0.415 284 Y N -0.326 120.031 120.300 0.095 0.000 2.314 284 Y HA -0.160 4.396 4.550 0.010 0.000 0.293 284 Y C 2.493 178.449 175.900 0.093 0.000 1.129 284 Y CA 1.261 59.416 58.100 0.091 0.000 1.201 284 Y CB -0.774 37.727 38.460 0.069 0.000 0.999 284 Y HN 0.342 nan 8.280 nan 0.000 0.541 285 N N 0.793 119.608 118.700 0.191 0.000 2.120 285 N HA -0.186 4.559 4.740 0.010 0.000 0.188 285 N C 1.905 177.473 175.510 0.096 0.000 1.024 285 N CA 1.441 54.562 53.050 0.118 0.000 0.852 285 N CB -0.349 38.181 38.487 0.070 0.000 1.003 285 N HN 0.261 nan 8.380 nan 0.000 0.424 286 A N -0.149 122.730 122.820 0.097 0.000 1.908 286 A HA -0.148 4.178 4.320 0.010 0.000 0.218 286 A C 2.624 180.332 177.584 0.206 0.000 1.181 286 A CA 1.561 53.659 52.037 0.102 0.000 0.627 286 A CB -1.179 17.946 19.000 0.208 0.000 0.818 286 A HN 0.585 nan 8.150 nan 0.000 0.445 287 C N -1.361 118.126 119.300 0.311 0.000 2.476 287 C HA -0.017 4.449 4.460 0.010 0.000 0.278 287 C C 2.702 177.901 174.990 0.348 0.000 1.274 287 C CA 1.186 60.457 59.018 0.422 0.000 1.713 287 C CB -0.969 26.964 27.740 0.323 0.000 2.039 287 C HN 0.791 nan 8.230 nan 0.000 0.484 288 E N 0.444 120.790 120.200 0.244 0.000 2.033 288 E HA -0.128 4.228 4.350 0.010 0.000 0.189 288 E C 2.152 178.835 176.600 0.137 0.000 0.979 288 E CA 0.873 57.383 56.400 0.182 0.000 0.802 288 E CB 0.091 29.879 29.700 0.147 0.000 0.763 288 E HN 0.404 nan 8.360 nan 0.000 0.449 289 K N 0.119 120.583 120.400 0.106 0.000 2.099 289 K HA 0.068 4.394 4.320 0.010 0.000 0.203 289 K C 2.241 178.868 176.600 0.045 0.000 1.047 289 K CA 0.581 56.903 56.287 0.058 0.000 0.963 289 K CB 0.057 32.571 32.500 0.025 0.000 0.759 289 K HN 0.248 nan 8.250 nan 0.000 0.451 290 I N -1.195 119.385 120.570 0.016 0.000 2.206 290 I HA -0.168 4.007 4.170 0.010 0.000 0.239 290 I C 2.255 178.408 176.117 0.061 0.000 1.078 290 I CA 1.189 62.449 61.300 -0.066 0.000 1.367 290 I CB -0.457 37.381 38.000 -0.270 0.000 1.078 290 I HN 0.163 nan 8.210 nan 0.000 0.413 291 W N 0.999 122.438 121.300 0.232 0.000 2.409 291 W HA -0.011 4.655 4.660 0.010 0.000 0.299 291 W C 2.456 179.137 176.519 0.270 0.000 1.203 291 W CA 0.692 58.180 57.345 0.238 0.000 1.298 291 W CB -0.414 29.177 29.460 0.219 0.000 1.127 291 W HN 0.115 nan 8.180 nan 0.000 0.528 292 G N -0.691 108.360 108.800 0.419 0.000 2.880 292 G HA2 0.036 4.002 3.960 0.010 0.000 0.209 292 G HA3 0.036 4.002 3.960 0.010 0.000 0.209 292 G C 1.004 175.899 174.900 -0.008 0.000 1.157 292 G CA 0.501 45.675 45.100 0.124 0.000 0.779 292 G HN 0.244 nan 8.290 nan 0.000 0.539 293 E N -0.320 119.926 120.200 0.077 0.000 3.312 293 E HA 0.038 4.394 4.350 0.010 0.000 0.178 293 E C 1.334 177.991 176.600 0.095 0.000 1.204 293 E CA -0.155 56.276 56.400 0.051 0.000 1.335 293 E CB 0.290 30.012 29.700 0.037 0.000 1.680 293 E HN -0.026 nan 8.360 nan 0.000 0.503 294 D N 1.229 121.682 120.400 0.088 0.000 2.104 294 D HA -0.124 4.522 4.640 0.010 0.000 0.194 294 D C 1.673 178.075 176.300 0.170 0.000 0.994 294 D CA 1.259 55.321 54.000 0.103 0.000 0.830 294 D CB 0.157 40.978 40.800 0.035 0.000 0.959 294 D HN 0.141 nan 8.370 nan 0.000 0.452 295 L N 0.061 121.358 121.223 0.123 0.000 2.728 295 L HA 0.253 4.598 4.340 0.010 0.000 0.238 295 L C 2.104 178.980 176.870 0.010 0.000 1.143 295 L CA -0.239 54.611 54.840 0.017 0.000 0.937 295 L CB 0.273 42.407 42.059 0.126 0.000 1.225 295 L HN -0.109 nan 8.230 nan 0.000 0.507 296 R N 1.018 121.604 120.500 0.144 0.000 2.139 296 R HA -0.214 4.132 4.340 0.010 0.000 0.243 296 R C 2.350 178.716 176.300 0.110 0.000 1.145 296 R CA 2.028 58.229 56.100 0.169 0.000 0.976 296 R CB -0.234 30.091 30.300 0.041 0.000 0.866 296 R HN 0.598 nan 8.270 nan 0.000 0.449 297 H N -0.545 118.574 119.070 0.082 0.000 2.457 297 H HA -0.077 4.486 4.556 0.010 0.000 0.294 297 H C 1.785 177.133 175.328 0.034 0.000 1.064 297 H CA 0.970 57.043 56.048 0.041 0.000 1.330 297 H CB -0.408 29.371 29.762 0.029 0.000 1.395 297 H HN 0.276 nan 8.280 nan 0.000 0.541 298 L N 0.284 121.272 121.223 -0.391 0.000 2.554 298 L HA -0.002 4.344 4.340 0.010 0.000 0.226 298 L C 1.836 178.651 176.870 -0.092 0.000 1.137 298 L CA -0.125 54.596 54.840 -0.199 0.000 0.863 298 L CB 0.032 41.961 42.059 -0.217 0.000 0.985 298 L HN 0.165 nan 8.230 nan 0.000 0.451 299 I N -0.512 120.025 120.570 -0.055 0.000 2.499 299 I HA -0.080 4.096 4.170 0.010 0.000 0.243 299 I C 2.585 178.486 176.117 -0.361 0.000 1.085 299 I CA 1.153 62.406 61.300 -0.079 0.000 1.422 299 I CB -1.045 37.024 38.000 0.115 0.000 1.165 299 I HN 0.092 nan 8.210 nan 0.000 0.440 300 V N 0.216 119.913 119.914 -0.362 0.000 2.828 300 V HA -0.145 3.980 4.120 0.010 0.000 0.260 300 V C 2.206 177.921 176.094 -0.632 0.000 1.101 300 V CA 1.947 63.765 62.300 -0.803 0.000 1.123 300 V CB -1.509 30.193 31.823 -0.200 0.000 0.704 300 V HN 0.495 nan 8.190 nan 0.000 0.493 301 S N -0.715 114.789 115.700 -0.327 0.000 2.558 301 S HA 0.196 4.671 4.470 0.010 0.000 0.217 301 S C 1.065 175.575 174.600 -0.150 0.000 0.975 301 S CA -0.384 57.712 58.200 -0.173 0.000 0.912 301 S CB -0.340 62.815 63.200 -0.075 0.000 0.776 301 S HN 0.693 nan 8.310 nan 0.000 0.526 302 R N 1.805 122.179 120.500 -0.210 0.000 2.641 302 R HA 0.369 4.715 4.340 0.010 0.000 0.269 302 R C 0.354 176.652 176.300 -0.003 0.000 1.074 302 R CA -0.076 55.973 56.100 -0.085 0.000 1.133 302 R CB 0.527 30.791 30.300 -0.061 0.000 1.029 302 R HN 0.270 nan 8.270 nan 0.000 0.488 303 S N 0.034 115.745 115.700 0.018 0.000 2.592 303 S HA 0.004 4.480 4.470 0.010 0.000 0.271 303 S C 1.154 175.787 174.600 0.056 0.000 1.326 303 S CA -0.473 57.750 58.200 0.037 0.000 1.024 303 S CB 1.154 64.364 63.200 0.016 0.000 0.921 303 S HN 0.577 nan 8.310 nan 0.000 0.527 304 T N 2.706 117.290 114.554 0.051 0.000 2.833 304 T HA -0.075 4.281 4.350 0.010 0.000 0.269 304 T C 1.338 176.031 174.700 -0.012 0.000 1.054 304 T CA 1.411 63.525 62.100 0.024 0.000 1.135 304 T CB -0.212 68.665 68.868 0.015 0.000 0.869 304 T HN 0.789 nan 8.240 nan 0.000 0.466 305 E N 0.933 121.125 120.200 -0.014 0.000 2.489 305 E HA 0.288 4.644 4.350 0.010 0.000 0.193 305 E C 0.646 177.226 176.600 -0.033 0.000 1.057 305 E CA 0.022 56.401 56.400 -0.035 0.000 0.866 305 E CB 0.170 29.851 29.700 -0.032 0.000 0.916 305 E HN 0.406 nan 8.360 nan 0.000 0.500 306 A N 2.475 125.283 122.820 -0.019 0.000 3.308 306 A HA 0.341 4.667 4.320 0.010 0.000 0.275 306 A C -2.586 174.982 177.584 -0.027 0.000 0.950 306 A CA -1.202 50.823 52.037 -0.019 0.000 0.987 306 A CB 0.362 19.361 19.000 -0.002 0.000 1.146 306 A HN -0.039 nan 8.150 nan 0.000 0.488 307 P HA 0.224 nan 4.420 nan 0.000 0.272 307 P C -0.155 177.065 177.300 -0.134 0.000 1.230 307 P CA -0.157 62.901 63.100 -0.071 0.000 0.788 307 P CB 1.038 32.674 31.700 -0.107 0.000 0.949 308 L N 2.819 123.925 121.223 -0.195 0.000 2.319 308 L HA 0.329 4.675 4.340 0.010 0.000 0.280 308 L C -0.380 176.267 176.870 -0.371 0.000 1.099 308 L CA -0.019 54.619 54.840 -0.337 0.000 0.828 308 L CB -0.349 41.403 42.059 -0.512 0.000 1.150 308 L HN 0.177 nan 8.230 nan 0.000 0.442 309 I N 6.800 127.159 120.570 -0.352 0.000 2.359 309 I HA 0.323 4.499 4.170 0.010 0.000 0.284 309 I C -0.236 175.662 176.117 -0.366 0.000 1.018 309 I CA -0.346 60.764 61.300 -0.318 0.000 1.173 309 I CB 0.957 38.821 38.000 -0.227 0.000 1.326 309 I HN 0.535 nan 8.210 nan 0.000 0.462 310 I N 6.177 126.509 120.570 -0.397 0.000 2.441 310 I HA 0.253 4.429 4.170 0.010 0.000 0.287 310 I C 0.577 176.559 176.117 -0.224 0.000 1.049 310 I CA -0.126 60.962 61.300 -0.354 0.000 1.381 310 I CB 0.677 38.464 38.000 -0.356 0.000 1.409 310 I HN 0.556 nan 8.210 nan 0.000 0.523 311 R N 8.667 129.065 120.500 -0.170 0.000 2.352 311 R HA 0.403 4.749 4.340 0.010 0.000 0.304 311 R C -2.618 173.629 176.300 -0.089 0.000 1.104 311 R CA -1.665 54.355 56.100 -0.133 0.000 0.991 311 R CB 1.088 31.297 30.300 -0.152 0.000 1.140 311 R HN 0.278 nan 8.270 nan 0.000 0.540 312 P HA 0.128 nan 4.420 nan 0.000 0.274 312 P C -0.765 176.519 177.300 -0.026 0.000 1.231 312 P CA 0.030 63.097 63.100 -0.053 0.000 0.790 312 P CB 1.203 32.865 31.700 -0.064 0.000 0.951 313 D N -0.799 119.601 120.400 -0.000 0.000 2.615 313 D HA 0.131 4.777 4.640 0.010 0.000 0.274 313 D C -0.705 175.616 176.300 0.035 0.000 1.512 313 D CA -0.064 53.958 54.000 0.036 0.000 0.803 313 D CB 0.293 41.147 40.800 0.089 0.000 1.182 313 D HN 0.362 nan 8.370 nan 0.000 0.473 314 S N -1.787 113.920 115.700 0.011 0.000 2.611 314 S HA 0.775 5.251 4.470 0.010 0.000 0.268 314 S C 0.332 174.941 174.600 0.016 0.000 1.156 314 S CA -0.414 57.791 58.200 0.008 0.000 0.817 314 S CB 1.375 64.569 63.200 -0.010 0.000 1.122 314 S HN 0.650 nan 8.310 nan 0.000 0.466 315 G N 1.341 110.160 108.800 0.031 0.000 2.760 315 G HA2 -0.113 3.853 3.960 0.010 0.000 0.246 315 G HA3 -0.113 3.853 3.960 0.010 0.000 0.246 315 G C -0.503 174.433 174.900 0.059 0.000 1.359 315 G CA -0.231 44.903 45.100 0.056 0.000 0.861 315 G HN 1.367 nan 8.290 nan 0.000 0.541 316 N N 1.186 119.928 118.700 0.071 0.000 2.440 316 N HA 0.394 5.140 4.740 0.010 0.000 0.265 316 N C -0.523 175.028 175.510 0.069 0.000 1.239 316 N CA -0.515 52.573 53.050 0.064 0.000 0.909 316 N CB 1.019 39.543 38.487 0.062 0.000 1.066 316 N HN 0.202 nan 8.380 nan 0.000 0.474 317 P HA -0.200 nan 4.420 nan 0.000 0.215 317 P C 1.309 178.651 177.300 0.071 0.000 1.157 317 P CA 0.720 63.862 63.100 0.069 0.000 0.874 317 P CB 0.123 31.867 31.700 0.075 0.000 0.790 318 L N 0.025 121.287 121.223 0.065 0.000 1.994 318 L HA -0.157 4.189 4.340 0.010 0.000 0.208 318 L C 1.610 178.517 176.870 0.062 0.000 1.071 318 L CA 2.137 57.013 54.840 0.061 0.000 0.745 318 L CB -1.528 40.562 42.059 0.051 0.000 0.892 318 L HN -0.158 nan 8.230 nan 0.000 0.431 319 D N -0.914 119.526 120.400 0.068 0.000 2.133 319 D HA -0.181 4.464 4.640 0.010 0.000 0.195 319 D C 2.052 178.416 176.300 0.107 0.000 0.997 319 D CA 1.923 55.967 54.000 0.074 0.000 0.840 319 D CB -0.443 40.401 40.800 0.073 0.000 0.947 319 D HN 0.411 nan 8.370 nan 0.000 0.452 320 T N 0.468 115.103 114.554 0.136 0.000 2.701 320 T HA -0.089 4.267 4.350 0.010 0.000 0.263 320 T C 2.307 177.083 174.700 0.127 0.000 1.040 320 T CA 0.866 63.086 62.100 0.200 0.000 1.147 320 T CB -0.523 68.420 68.868 0.124 0.000 0.865 320 T HN -0.038 nan 8.240 nan 0.000 0.426 321 V N 1.812 121.751 119.914 0.043 0.000 2.282 321 V HA -0.173 3.953 4.120 0.010 0.000 0.249 321 V C 2.549 178.590 176.094 -0.087 0.000 1.057 321 V CA 1.598 63.873 62.300 -0.041 0.000 1.032 321 V CB -0.768 31.026 31.823 -0.048 0.000 0.645 321 V HN 0.437 nan 8.190 nan 0.000 0.447 322 L N -0.412 120.794 121.223 -0.028 0.000 2.012 322 L HA -0.247 4.099 4.340 0.010 0.000 0.210 322 L C 2.583 179.446 176.870 -0.011 0.000 1.073 322 L CA 2.256 57.080 54.840 -0.026 0.000 0.748 322 L CB -0.683 41.411 42.059 0.059 0.000 0.891 322 L HN 0.324 nan 8.230 nan 0.000 0.431 323 K N 0.061 120.481 120.400 0.034 0.000 2.057 323 K HA -0.129 4.197 4.320 0.010 0.000 0.206 323 K C 2.058 178.713 176.600 0.092 0.000 1.050 323 K CA 1.007 57.307 56.287 0.022 0.000 0.935 323 K CB 0.026 32.449 32.500 -0.128 0.000 0.715 323 K HN 0.004 nan 8.250 nan 0.000 0.439 324 V N 1.863 121.870 119.914 0.155 0.000 2.252 324 V HA -0.311 3.815 4.120 0.010 0.000 0.249 324 V C 2.315 178.377 176.094 -0.055 0.000 1.056 324 V CA 1.944 64.300 62.300 0.094 0.000 1.022 324 V CB -0.380 31.459 31.823 0.026 0.000 0.641 324 V HN 0.349 nan 8.190 nan 0.000 0.445 325 L N -0.197 120.873 121.223 -0.254 0.000 2.083 325 L HA -0.194 4.152 4.340 0.010 0.000 0.209 325 L C 2.421 179.170 176.870 -0.202 0.000 1.083 325 L CA 1.875 56.361 54.840 -0.591 0.000 0.752 325 L CB -0.698 40.508 42.059 -1.423 0.000 0.899 325 L HN 0.411 nan 8.230 nan 0.000 0.433 326 D N 0.647 121.070 120.400 0.039 0.000 2.092 326 D HA -0.198 4.448 4.640 0.010 0.000 0.193 326 D C 2.174 178.586 176.300 0.186 0.000 0.994 326 D CA 1.490 55.626 54.000 0.228 0.000 0.828 326 D CB -0.027 40.872 40.800 0.165 0.000 0.963 326 D HN 0.246 nan 8.370 nan 0.000 0.450 327 I N 0.102 120.755 120.570 0.138 0.000 2.127 327 I HA -0.283 3.893 4.170 0.010 0.000 0.241 327 I C 2.558 178.799 176.117 0.207 0.000 1.075 327 I CA 0.810 62.208 61.300 0.162 0.000 1.334 327 I CB -0.283 37.830 38.000 0.187 0.000 1.040 327 I HN 0.095 nan 8.210 nan 0.000 0.405 328 L N 0.332 121.679 121.223 0.206 0.000 2.083 328 L HA -0.138 4.208 4.340 0.010 0.000 0.209 328 L C 2.641 179.735 176.870 0.373 0.000 1.083 328 L CA 1.485 56.515 54.840 0.316 0.000 0.752 328 L CB -1.146 40.988 42.059 0.125 0.000 0.899 328 L HN 0.343 nan 8.230 nan 0.000 0.433 329 G N -0.116 108.880 108.800 0.327 0.000 2.470 329 G HA2 -0.208 3.758 3.960 0.010 0.000 0.220 329 G HA3 -0.208 3.758 3.960 0.010 0.000 0.220 329 G C 1.663 176.720 174.900 0.262 0.000 1.121 329 G CA 0.403 45.738 45.100 0.391 0.000 0.766 329 G HN 0.342 nan 8.290 nan 0.000 0.553 330 K N -0.294 120.234 120.400 0.214 0.000 2.400 330 K HA 0.102 4.428 4.320 0.010 0.000 0.194 330 K C 1.638 178.289 176.600 0.085 0.000 1.033 330 K CA 0.347 56.715 56.287 0.134 0.000 1.021 330 K CB 0.256 32.824 32.500 0.113 0.000 0.808 330 K HN 0.041 nan 8.250 nan 0.000 0.505 331 K N -0.321 120.134 120.400 0.092 0.000 2.391 331 K HA 0.214 4.540 4.320 0.010 0.000 0.197 331 K C 0.018 176.400 176.600 -0.363 0.000 1.087 331 K CA 0.358 56.567 56.287 -0.130 0.000 1.012 331 K CB 0.569 32.960 32.500 -0.181 0.000 0.925 331 K HN -0.057 nan 8.250 nan 0.000 0.547 332 F N 1.043 121.067 119.950 0.123 0.000 2.603 332 F HA 0.369 4.902 4.527 0.011 0.000 0.317 332 F C -2.247 173.618 175.800 0.110 0.000 1.066 332 F CA -2.713 55.367 58.000 0.133 0.000 0.941 332 F CB 1.336 40.416 39.000 0.134 0.000 1.291 332 F HN -0.302 nan 8.300 nan 0.000 0.472 333 P HA 0.168 nan 4.420 nan 0.000 0.271 333 P C -1.007 176.380 177.300 0.145 0.000 1.233 333 P CA 0.014 63.222 63.100 0.180 0.000 0.764 333 P CB 0.544 32.345 31.700 0.167 0.000 0.825 334 V N 3.956 123.941 119.914 0.118 0.000 2.435 334 V HA 0.418 4.544 4.120 0.010 0.000 0.290 334 V C 0.785 176.903 176.094 0.040 0.000 1.030 334 V CA -0.376 61.980 62.300 0.093 0.000 0.881 334 V CB 1.560 33.447 31.823 0.107 0.000 0.983 334 V HN 0.624 nan 8.190 nan 0.000 0.445 335 T N 1.116 115.687 114.554 0.028 0.000 2.944 335 T HA 0.634 4.990 4.350 0.010 0.000 0.284 335 T C -0.464 174.230 174.700 -0.009 0.000 1.010 335 T CA -0.730 61.376 62.100 0.009 0.000 1.025 335 T CB 2.030 70.906 68.868 0.013 0.000 1.079 335 T HN 0.734 nan 8.240 nan 0.000 0.516 336 E N 1.497 121.686 120.200 -0.017 0.000 2.145 336 E HA 0.252 4.608 4.350 0.010 0.000 0.262 336 E C 0.280 176.880 176.600 -0.000 0.000 0.883 336 E CA -0.844 55.539 56.400 -0.029 0.000 0.748 336 E CB 0.715 30.378 29.700 -0.061 0.000 1.140 336 E HN 0.807 nan 8.360 nan 0.000 0.417 337 N N 2.333 121.051 118.700 0.030 0.000 2.294 337 N HA -0.046 4.699 4.740 0.010 0.000 0.248 337 N C 0.721 176.255 175.510 0.041 0.000 1.300 337 N CA -0.429 52.647 53.050 0.045 0.000 0.925 337 N CB 0.902 39.432 38.487 0.072 0.000 1.188 337 N HN 0.274 nan 8.380 nan 0.000 0.512 338 S N -0.875 114.851 115.700 0.043 0.000 2.474 338 S HA -0.034 4.442 4.470 0.010 0.000 0.235 338 S C 1.143 175.773 174.600 0.049 0.000 0.997 338 S CA 0.681 58.901 58.200 0.034 0.000 0.949 338 S CB -0.220 62.998 63.200 0.030 0.000 0.766 338 S HN 0.423 nan 8.310 nan 0.000 0.517 339 K N 0.095 120.555 120.400 0.099 0.000 2.404 339 K HA 0.193 4.519 4.320 0.010 0.000 0.194 339 K C 1.232 177.901 176.600 0.115 0.000 1.023 339 K CA 0.665 57.049 56.287 0.161 0.000 1.094 339 K CB 0.145 32.799 32.500 0.257 0.000 0.841 339 K HN 0.437 nan 8.250 nan 0.000 0.523 340 G N 1.264 110.065 108.800 0.003 0.000 2.141 340 G HA2 -0.271 3.694 3.960 0.010 0.000 0.242 340 G HA3 -0.271 3.694 3.960 0.010 0.000 0.242 340 G C -0.424 174.269 174.900 -0.345 0.000 0.982 340 G CA -0.065 44.924 45.100 -0.185 0.000 0.662 340 G HN 0.264 nan 8.290 nan 0.000 0.527 341 Y N 0.601 120.879 120.300 -0.037 0.000 2.360 341 Y HA 0.564 5.120 4.550 0.011 0.000 0.337 341 Y C 0.986 176.843 175.900 -0.072 0.000 1.039 341 Y CA -0.900 57.170 58.100 -0.050 0.000 1.109 341 Y CB 1.192 39.661 38.460 0.016 0.000 1.201 341 Y HN 0.009 nan 8.280 nan 0.000 0.458 342 K N 2.756 123.129 120.400 -0.045 0.000 2.382 342 K HA 0.339 4.664 4.320 0.010 0.000 0.275 342 K C -1.260 175.396 176.600 0.093 0.000 1.009 342 K CA -0.301 55.885 56.287 -0.168 0.000 0.970 342 K CB 0.617 32.672 32.500 -0.743 0.000 0.934 342 K HN 0.369 nan 8.250 nan 0.000 0.479 343 L N 3.924 125.216 121.223 0.114 0.000 2.438 343 L HA 0.334 4.680 4.340 0.010 0.000 0.270 343 L C -0.995 175.962 176.870 0.146 0.000 0.972 343 L CA -0.480 54.459 54.840 0.164 0.000 0.831 343 L CB 1.430 43.540 42.059 0.085 0.000 1.273 343 L HN 0.542 nan 8.230 nan 0.000 0.405 344 L N 5.225 126.532 121.223 0.139 0.000 2.479 344 L HA 0.308 4.654 4.340 0.010 0.000 0.270 344 L C -1.795 174.996 176.870 -0.132 0.000 1.236 344 L CA -1.542 53.302 54.840 0.007 0.000 0.823 344 L CB -0.008 41.995 42.059 -0.094 0.000 1.098 344 L HN 0.514 nan 8.230 nan 0.000 0.500 345 P HA 0.063 nan 4.420 nan 0.000 0.272 345 P C -2.053 174.901 177.300 -0.577 0.000 1.230 345 P CA -1.247 61.556 63.100 -0.496 0.000 0.788 345 P CB -0.060 31.088 31.700 -0.919 0.000 0.949 346 P HA -0.162 nan 4.420 nan 0.000 0.222 346 P C 0.775 177.949 177.300 -0.209 0.000 1.147 346 P CA 1.600 64.560 63.100 -0.234 0.000 0.790 346 P CB -0.419 31.222 31.700 -0.098 0.000 0.780 347 Y N -1.444 118.799 120.300 -0.096 0.000 2.502 347 Y HA 0.525 5.080 4.550 0.009 0.000 0.295 347 Y C 0.496 176.264 175.900 -0.221 0.000 1.193 347 Y CA -1.070 56.951 58.100 -0.131 0.000 1.295 347 Y CB -0.741 37.660 38.460 -0.097 0.000 1.059 347 Y HN -0.204 nan 8.280 nan 0.000 0.514 348 L N 1.543 122.580 121.223 -0.311 0.000 2.476 348 L HA 0.631 4.977 4.340 0.010 0.000 0.269 348 L C -1.295 175.381 176.870 -0.323 0.000 0.965 348 L CA -0.841 53.785 54.840 -0.356 0.000 0.845 348 L CB 1.336 43.071 42.059 -0.541 0.000 1.259 348 L HN -0.019 nan 8.230 nan 0.000 0.403 349 R N 2.812 123.136 120.500 -0.294 0.000 2.922 349 R HA 0.833 5.179 4.340 0.010 0.000 0.256 349 R C -1.527 174.609 176.300 -0.274 0.000 1.138 349 R CA -0.893 55.057 56.100 -0.250 0.000 0.995 349 R CB 2.205 32.390 30.300 -0.191 0.000 1.226 349 R HN 0.377 nan 8.270 nan 0.000 0.481 350 V N 1.475 121.236 119.914 -0.256 0.000 2.735 350 V HA 0.550 4.676 4.120 0.010 0.000 0.310 350 V C -0.298 175.634 176.094 -0.270 0.000 1.061 350 V CA -0.869 61.272 62.300 -0.266 0.000 0.913 350 V CB 2.398 34.056 31.823 -0.276 0.000 1.005 350 V HN 0.612 nan 8.190 nan 0.000 0.428 351 I N 3.159 123.588 120.570 -0.235 0.000 2.418 351 I HA 0.527 4.702 4.170 0.010 0.000 0.287 351 I C -0.633 175.377 176.117 -0.178 0.000 1.008 351 I CA -0.642 60.526 61.300 -0.219 0.000 1.104 351 I CB 1.833 39.765 38.000 -0.114 0.000 1.264 351 I HN 0.754 nan 8.210 nan 0.000 0.438 352 Q N 5.728 125.380 119.800 -0.247 0.000 2.421 352 Q HA 0.436 4.782 4.340 0.010 0.000 0.242 352 Q C 0.105 176.148 176.000 0.072 0.000 1.024 352 Q CA -0.171 55.576 55.803 -0.093 0.000 0.891 352 Q CB 1.356 30.032 28.738 -0.103 0.000 1.222 352 Q HN 0.760 nan 8.270 nan 0.000 0.483 353 G N 2.978 111.862 108.800 0.140 0.000 3.502 353 G HA2 0.131 4.096 3.960 0.010 0.000 0.267 353 G HA3 0.131 4.096 3.960 0.010 0.000 0.267 353 G C -0.619 174.413 174.900 0.220 0.000 1.090 353 G CA -0.224 45.062 45.100 0.311 0.000 0.795 353 G HN 0.592 nan 8.290 nan 0.000 0.535 354 D N -1.311 119.171 120.400 0.136 0.000 2.649 354 D HA 0.463 5.108 4.640 0.010 0.000 0.249 354 D C 0.996 177.350 176.300 0.091 0.000 1.112 354 D CA 0.265 54.326 54.000 0.102 0.000 0.850 354 D CB 1.236 42.078 40.800 0.070 0.000 1.399 354 D HN 0.202 nan 8.370 nan 0.000 0.503 355 G N 2.020 110.866 108.800 0.077 0.000 2.225 355 G HA2 -0.207 3.759 3.960 0.010 0.000 0.267 355 G HA3 -0.207 3.759 3.960 0.010 0.000 0.267 355 G C 0.041 174.975 174.900 0.056 0.000 1.024 355 G CA 0.398 45.535 45.100 0.061 0.000 0.784 355 G HN 0.551 nan 8.290 nan 0.000 0.507 356 V N 1.597 121.549 119.914 0.063 0.000 2.385 356 V HA 0.591 4.716 4.120 0.010 0.000 0.269 356 V C 0.256 176.349 176.094 -0.002 0.000 1.043 356 V CA 0.173 62.492 62.300 0.032 0.000 0.906 356 V CB 1.291 33.155 31.823 0.068 0.000 0.995 356 V HN 0.630 nan 8.190 nan 0.000 0.467 357 D N 3.086 123.474 120.400 -0.020 0.000 2.732 357 D HA 0.299 4.945 4.640 0.010 0.000 0.292 357 D C 0.996 177.273 176.300 -0.039 0.000 1.135 357 D CA -0.875 53.117 54.000 -0.013 0.000 1.071 357 D CB 1.175 41.987 40.800 0.020 0.000 1.457 357 D HN 0.265 nan 8.370 nan 0.000 0.547 358 I N -0.131 120.435 120.570 -0.006 0.000 2.335 358 I HA -0.253 3.923 4.170 0.010 0.000 0.251 358 I C 0.987 177.075 176.117 -0.048 0.000 1.129 358 I CA 1.253 62.539 61.300 -0.022 0.000 1.402 358 I CB -0.098 37.923 38.000 0.034 0.000 1.069 358 I HN 0.258 nan 8.210 nan 0.000 0.424 359 N N 0.338 119.024 118.700 -0.024 0.000 2.109 359 N HA -0.149 4.597 4.740 0.010 0.000 0.188 359 N C 1.896 177.378 175.510 -0.047 0.000 1.034 359 N CA 2.228 55.262 53.050 -0.027 0.000 0.846 359 N CB -0.789 37.698 38.487 0.000 0.000 1.010 359 N HN 0.484 nan 8.380 nan 0.000 0.425 360 T N 0.426 114.955 114.554 -0.042 0.000 2.821 360 T HA -0.002 4.354 4.350 0.010 0.000 0.267 360 T C 2.078 176.716 174.700 -0.104 0.000 1.046 360 T CA 0.371 62.444 62.100 -0.045 0.000 1.139 360 T CB -0.579 68.282 68.868 -0.011 0.000 0.871 360 T HN 0.069 nan 8.240 nan 0.000 0.454 361 L N 0.801 121.919 121.223 -0.176 0.000 1.997 361 L HA -0.258 4.088 4.340 0.010 0.000 0.216 361 L C 2.972 179.637 176.870 -0.341 0.000 1.074 361 L CA 2.684 57.305 54.840 -0.365 0.000 0.763 361 L CB -0.695 41.123 42.059 -0.402 0.000 0.890 361 L HN 0.403 nan 8.230 nan 0.000 0.434 362 Q N 0.441 120.098 119.800 -0.238 0.000 2.077 362 Q HA -0.277 4.069 4.340 0.010 0.000 0.206 362 Q C 1.869 177.740 176.000 -0.215 0.000 0.989 362 Q CA 2.399 58.068 55.803 -0.224 0.000 0.853 362 Q CB -0.226 28.444 28.738 -0.113 0.000 0.907 362 Q HN 0.583 nan 8.270 nan 0.000 0.418 363 E N -0.367 119.757 120.200 -0.127 0.000 2.106 363 E HA -0.132 4.223 4.350 0.010 0.000 0.192 363 E C 2.064 178.621 176.600 -0.072 0.000 0.984 363 E CA 1.254 57.609 56.400 -0.075 0.000 0.806 363 E CB -0.168 29.513 29.700 -0.031 0.000 0.750 363 E HN 0.473 nan 8.360 nan 0.000 0.458 364 I N 1.018 121.541 120.570 -0.079 0.000 2.163 364 I HA -0.235 3.941 4.170 0.010 0.000 0.240 364 I C 2.657 178.752 176.117 -0.036 0.000 1.081 364 I CA 0.965 62.263 61.300 -0.004 0.000 1.353 364 I CB -0.523 37.542 38.000 0.109 0.000 1.054 364 I HN 0.059 nan 8.210 nan 0.000 0.407 365 V N -0.663 119.136 119.914 -0.192 0.000 2.343 365 V HA -0.245 3.880 4.120 0.010 0.000 0.247 365 V C 2.399 178.265 176.094 -0.380 0.000 1.051 365 V CA 2.138 64.249 62.300 -0.316 0.000 1.036 365 V CB -0.928 30.529 31.823 -0.611 0.000 0.654 365 V HN 0.399 nan 8.190 nan 0.000 0.451 366 E N 2.195 122.131 120.200 -0.439 0.000 2.077 366 E HA 0.078 4.434 4.350 0.010 0.000 0.193 366 E C 1.541 178.177 176.600 0.059 0.000 0.989 366 E CA 1.069 57.414 56.400 -0.092 0.000 0.800 366 E CB -1.036 28.653 29.700 -0.019 0.000 0.746 366 E HN 0.760 nan 8.360 nan 0.000 0.452 370 Q N 0.912 120.858 119.800 0.244 0.000 2.170 370 Q HA -0.010 4.336 4.340 0.010 0.000 0.203 370 Q C 0.872 176.966 176.000 0.157 0.000 0.976 370 Q CA 1.113 57.025 55.803 0.181 0.000 0.858 370 Q CB 0.196 29.018 28.738 0.140 0.000 0.907 370 Q HN 0.003 nan 8.270 nan 0.000 0.433 371 K N 0.478 120.999 120.400 0.203 0.000 2.437 371 K HA 0.035 4.361 4.320 0.010 0.000 0.198 371 K C -0.242 176.391 176.600 0.055 0.000 1.024 371 K CA 0.133 56.526 56.287 0.177 0.000 1.148 371 K CB 0.699 33.389 32.500 0.316 0.000 0.860 371 K HN 0.065 nan 8.250 nan 0.000 0.515 372 K N -0.920 119.549 120.400 0.116 0.000 3.192 372 K HA -0.189 4.137 4.320 0.010 0.000 0.278 372 K C -0.811 175.814 176.600 0.042 0.000 1.164 372 K CA 0.750 57.050 56.287 0.023 0.000 0.816 372 K CB -2.300 30.046 32.500 -0.257 0.000 1.256 372 K HN 0.244 nan 8.250 nan 0.000 0.497 373 W N 1.294 122.771 121.300 0.296 0.000 2.390 373 W HA 0.328 4.994 4.660 0.010 0.000 0.312 373 W C 1.129 177.753 176.519 0.176 0.000 1.123 373 W CA -0.498 56.968 57.345 0.202 0.000 1.202 373 W CB 1.391 30.918 29.460 0.113 0.000 1.251 373 W HN 0.054 nan 8.180 nan 0.000 0.511 374 S N 3.184 119.124 115.700 0.400 0.000 2.576 374 S HA 0.106 4.582 4.470 0.010 0.000 0.276 374 S C 1.124 175.816 174.600 0.152 0.000 1.339 374 S CA -0.491 57.814 58.200 0.175 0.000 1.039 374 S CB 0.494 63.795 63.200 0.167 0.000 0.902 374 S HN 0.416 nan 8.310 nan 0.000 0.516 375 I N 3.598 124.215 120.570 0.079 0.000 2.928 375 I HA -0.059 4.117 4.170 0.010 0.000 0.266 375 I C 2.254 178.422 176.117 0.086 0.000 1.234 375 I CA 0.828 62.194 61.300 0.109 0.000 1.483 375 I CB -1.608 36.474 38.000 0.136 0.000 1.097 375 I HN 0.845 nan 8.210 nan 0.000 0.455 376 E N 1.045 121.286 120.200 0.069 0.000 2.265 376 E HA -0.228 4.128 4.350 0.010 0.000 0.196 376 E C 1.364 177.969 176.600 0.009 0.000 0.996 376 E CA 1.260 57.687 56.400 0.046 0.000 0.832 376 E CB -0.691 29.034 29.700 0.042 0.000 0.756 376 E HN 0.555 nan 8.360 nan 0.000 0.491 377 N N 0.417 119.128 118.700 0.019 0.000 2.223 377 N HA -0.053 4.693 4.740 0.010 0.000 0.185 377 N C -0.297 175.130 175.510 -0.139 0.000 1.016 377 N CA 0.923 53.947 53.050 -0.043 0.000 0.863 377 N CB 0.363 38.848 38.487 -0.003 0.000 0.983 377 N HN -0.047 nan 8.380 nan 0.000 0.429 378 V N 0.025 119.847 119.914 -0.153 0.000 2.638 378 V HA 0.353 4.478 4.120 0.010 0.000 0.306 378 V C -0.483 175.387 176.094 -0.372 0.000 1.052 378 V CA -0.721 61.388 62.300 -0.318 0.000 0.885 378 V CB 1.973 33.552 31.823 -0.407 0.000 0.999 378 V HN -0.055 nan 8.190 nan 0.000 0.424 379 S N 2.997 118.442 115.700 -0.425 0.000 2.739 379 S HA 0.881 5.356 4.470 0.010 0.000 0.306 379 S C -1.071 173.145 174.600 -0.641 0.000 1.115 379 S CA -0.376 57.626 58.200 -0.330 0.000 0.985 379 S CB 1.504 64.655 63.200 -0.083 0.000 1.133 379 S HN 0.449 nan 8.310 nan 0.000 0.541 380 F N -0.149 119.755 119.950 -0.076 0.000 2.593 380 F HA 0.723 5.254 4.527 0.007 0.000 0.320 380 F C 0.644 176.309 175.800 -0.225 0.000 1.060 380 F CA -0.677 57.254 58.000 -0.116 0.000 0.940 380 F CB 1.987 40.915 39.000 -0.120 0.000 1.268 380 F HN 0.672 nan 8.300 nan 0.000 0.475 381 G N 0.098 108.859 108.800 -0.065 0.000 2.591 381 G HA2 0.550 4.516 3.960 0.010 0.000 0.306 381 G HA3 0.550 4.516 3.960 0.010 0.000 0.306 381 G C -1.801 172.975 174.900 -0.207 0.000 1.334 381 G CA -0.753 44.038 45.100 -0.516 0.000 0.981 381 G HN 0.624 nan 8.290 nan 0.000 0.491 382 S N -0.257 115.264 115.700 -0.299 0.000 2.540 382 S HA 0.797 5.273 4.470 0.010 0.000 0.275 382 S C 0.578 175.141 174.600 -0.062 0.000 1.123 382 S CA 0.260 58.403 58.200 -0.095 0.000 0.907 382 S CB 1.637 64.771 63.200 -0.109 0.000 1.081 382 S HN 1.163 nan 8.310 nan 0.000 0.476 383 G N 2.402 111.233 108.800 0.051 0.000 2.560 383 G HA2 0.391 4.356 3.960 0.010 0.000 0.212 383 G HA3 0.391 4.356 3.960 0.010 0.000 0.212 383 G C 1.279 176.212 174.900 0.056 0.000 2.038 383 G CA 0.488 45.637 45.100 0.082 0.000 0.728 383 G HN 1.015 nan 8.290 nan 0.000 0.784 384 G N 1.115 109.957 108.800 0.071 0.000 2.469 384 G HA2 0.004 3.970 3.960 0.010 0.000 0.219 384 G HA3 0.004 3.970 3.960 0.010 0.000 0.219 384 G C 1.981 176.921 174.900 0.067 0.000 1.150 384 G CA 2.080 47.221 45.100 0.069 0.000 0.763 384 G HN 0.854 nan 8.290 nan 0.000 0.561 385 A N 0.077 122.929 122.820 0.054 0.000 1.969 385 A HA 0.174 4.499 4.320 0.010 0.000 0.218 385 A C 2.293 179.904 177.584 0.045 0.000 1.169 385 A CA 1.257 53.326 52.037 0.053 0.000 0.635 385 A CB -0.293 18.732 19.000 0.042 0.000 0.810 385 A HN 0.354 nan 8.150 nan 0.000 0.445 386 L N -0.786 120.443 121.223 0.011 0.000 2.072 386 L HA 0.048 4.394 4.340 0.010 0.000 0.205 386 L C 1.855 178.726 176.870 0.001 0.000 1.079 386 L CA 1.744 56.569 54.840 -0.026 0.000 0.752 386 L CB -0.417 41.562 42.059 -0.134 0.000 0.906 386 L HN 0.430 nan 8.230 nan 0.000 0.436 387 L N -1.824 119.423 121.223 0.041 0.000 2.642 387 L HA 0.048 4.394 4.340 0.010 0.000 0.233 387 L C 1.908 178.920 176.870 0.237 0.000 1.077 387 L CA 0.096 55.005 54.840 0.115 0.000 0.879 387 L CB 0.341 42.454 42.059 0.089 0.000 1.151 387 L HN 0.240 nan 8.230 nan 0.000 0.495 388 Q N 0.529 120.428 119.800 0.166 0.000 2.477 388 Q HA 0.012 4.358 4.340 0.010 0.000 0.252 388 Q C 1.219 177.318 176.000 0.164 0.000 0.869 388 Q CA 0.559 56.459 55.803 0.162 0.000 0.969 388 Q CB 0.462 29.261 28.738 0.102 0.000 1.144 388 Q HN -0.072 nan 8.270 nan 0.000 0.577 389 K N 1.010 121.489 120.400 0.131 0.000 3.225 389 K HA 0.228 4.553 4.320 0.010 0.000 0.282 389 K C -1.146 175.536 176.600 0.136 0.000 1.060 389 K CA 0.180 56.535 56.287 0.114 0.000 1.186 389 K CB -0.959 31.591 32.500 0.084 0.000 1.214 389 K HN 0.183 nan 8.250 nan 0.000 0.428 390 L N 0.338 121.688 121.223 0.211 0.000 2.408 390 L HA 0.507 4.853 4.340 0.010 0.000 0.268 390 L C -0.056 177.024 176.870 0.350 0.000 0.986 390 L CA -0.885 54.115 54.840 0.266 0.000 0.820 390 L CB 2.270 44.524 42.059 0.325 0.000 1.303 390 L HN 0.220 nan 8.230 nan 0.000 0.411 391 T N -2.286 112.358 114.554 0.149 0.000 2.864 391 T HA 0.436 4.792 4.350 0.010 0.000 0.289 391 T C 0.778 175.169 174.700 -0.514 0.000 1.082 391 T CA -0.854 61.115 62.100 -0.218 0.000 1.009 391 T CB 2.004 70.767 68.868 -0.176 0.000 1.234 391 T HN 0.513 nan 8.240 nan 0.000 0.526 392 R N 0.207 120.099 120.500 -1.013 0.000 2.120 392 R HA -0.065 4.280 4.340 0.010 0.000 0.234 392 R C 1.414 177.536 176.300 -0.297 0.000 1.123 392 R CA 1.835 57.480 56.100 -0.758 0.000 0.975 392 R CB -0.264 29.566 30.300 -0.784 0.000 0.866 392 R HN 0.679 nan 8.270 nan 0.000 0.446 393 D N 0.454 120.710 120.400 -0.240 0.000 2.224 393 D HA -0.124 4.522 4.640 0.010 0.000 0.205 393 D C 1.834 178.080 176.300 -0.090 0.000 0.965 393 D CA 0.637 54.557 54.000 -0.133 0.000 0.852 393 D CB -0.013 40.723 40.800 -0.107 0.000 0.947 393 D HN 0.104 nan 8.370 nan 0.000 0.494 394 L N 0.459 121.624 121.223 -0.096 0.000 2.013 394 L HA -0.167 4.178 4.340 0.010 0.000 0.212 394 L C 2.240 179.040 176.870 -0.116 0.000 1.073 394 L CA 1.489 56.262 54.840 -0.112 0.000 0.753 394 L CB -0.238 41.722 42.059 -0.165 0.000 0.890 394 L HN 0.035 nan 8.230 nan 0.000 0.432 395 L N -1.220 119.958 121.223 -0.076 0.000 2.728 395 L HA 0.198 4.543 4.340 0.010 0.000 0.238 395 L C 0.125 176.984 176.870 -0.019 0.000 1.143 395 L CA -0.277 54.547 54.840 -0.027 0.000 0.937 395 L CB -0.074 41.999 42.059 0.023 0.000 1.225 395 L HN 0.262 nan 8.230 nan 0.000 0.507 396 N N 0.477 119.146 118.700 -0.051 0.000 2.688 396 N HA -0.171 4.575 4.740 0.010 0.000 0.258 396 N C -0.264 175.168 175.510 -0.129 0.000 1.016 396 N CA 0.564 53.566 53.050 -0.081 0.000 0.747 396 N CB -1.619 36.832 38.487 -0.061 0.000 0.895 396 N HN 0.286 nan 8.380 nan 0.000 0.543 397 C N 0.644 119.878 119.300 -0.110 0.000 2.627 397 C HA 0.456 4.922 4.460 0.010 0.000 0.404 397 C C 1.283 176.067 174.990 -0.344 0.000 1.340 397 C CA -0.277 58.605 59.018 -0.226 0.000 1.758 397 C CB 0.101 27.986 27.740 0.241 0.000 2.501 397 C HN 0.483 nan 8.230 nan 0.000 0.588 398 S N 2.111 117.400 115.700 -0.685 0.000 2.546 398 S HA 0.755 5.231 4.470 0.010 0.000 0.274 398 S C -1.381 172.939 174.600 -0.467 0.000 1.121 398 S CA -0.399 57.557 58.200 -0.406 0.000 0.887 398 S CB 1.028 64.056 63.200 -0.286 0.000 1.094 398 S HN 0.582 nan 8.310 nan 0.000 0.474 399 F N 3.884 123.658 119.950 -0.293 0.000 2.477 399 F HA 0.717 5.250 4.527 0.010 0.000 0.335 399 F C -0.509 175.161 175.800 -0.216 0.000 1.130 399 F CA -0.401 57.467 58.000 -0.219 0.000 0.948 399 F CB 0.986 40.025 39.000 0.065 0.000 1.154 399 F HN 0.360 nan 8.300 nan 0.000 0.439 400 K N 4.989 125.018 120.400 -0.619 0.000 2.502 400 K HA 0.284 4.610 4.320 0.010 0.000 0.257 400 K C -1.450 175.038 176.600 -0.186 0.000 0.938 400 K CA -0.626 55.489 56.287 -0.286 0.000 0.819 400 K CB 1.799 34.174 32.500 -0.209 0.000 1.333 400 K HN 0.718 nan 8.250 nan 0.000 0.434 401 C N 2.363 121.692 119.300 0.047 0.000 2.576 401 C HA 0.233 4.698 4.460 0.010 0.000 0.401 401 C C 1.637 176.785 174.990 0.264 0.000 1.314 401 C CA 0.278 59.389 59.018 0.156 0.000 1.855 401 C CB -1.146 26.716 27.740 0.204 0.000 2.537 401 C HN 0.852 nan 8.230 nan 0.000 0.578 402 S N 3.597 119.518 115.700 0.369 0.000 2.559 402 S HA 0.239 4.715 4.470 0.010 0.000 0.226 402 S C -0.310 174.525 174.600 0.391 0.000 1.030 402 S CA -0.148 58.276 58.200 0.374 0.000 0.956 402 S CB 0.073 63.458 63.200 0.309 0.000 0.900 402 S HN 0.935 nan 8.310 nan 0.000 0.510 403 Y N 0.056 120.498 120.300 0.237 0.000 2.480 403 Y HA 0.628 5.184 4.550 0.009 0.000 0.329 403 Y C -1.669 174.308 175.900 0.129 0.000 1.127 403 Y CA -0.922 57.247 58.100 0.116 0.000 1.037 403 Y CB 1.699 40.107 38.460 -0.087 0.000 1.320 403 Y HN 0.087 nan 8.280 nan 0.000 0.446 404 V N 6.073 125.673 119.914 -0.522 0.000 3.049 404 V HA 0.811 4.937 4.120 0.010 0.000 0.309 404 V C -1.898 173.844 176.094 -0.585 0.000 1.148 404 V CA -0.671 61.407 62.300 -0.369 0.000 0.990 404 V CB 2.388 34.134 31.823 -0.127 0.000 1.039 404 V HN 0.619 nan 8.190 nan 0.000 0.430 405 V N 4.209 123.928 119.914 -0.325 0.000 2.409 405 V HA 0.668 4.794 4.120 0.010 0.000 0.291 405 V C -0.174 175.831 176.094 -0.148 0.000 1.020 405 V CA -0.229 61.931 62.300 -0.233 0.000 0.848 405 V CB 1.772 33.519 31.823 -0.126 0.000 0.990 405 V HN 0.993 nan 8.190 nan 0.000 0.430 406 T N 4.168 118.647 114.554 -0.125 0.000 2.879 406 T HA 0.406 4.762 4.350 0.010 0.000 0.290 406 T C 0.238 174.895 174.700 -0.071 0.000 0.993 406 T CA -0.520 61.522 62.100 -0.096 0.000 0.975 406 T CB 1.005 69.825 68.868 -0.080 0.000 0.981 406 T HN 0.704 nan 8.240 nan 0.000 0.439 407 N N 1.693 120.355 118.700 -0.064 0.000 2.725 407 N HA -0.224 4.521 4.740 0.010 0.000 0.249 407 N C 1.052 176.540 175.510 -0.036 0.000 1.103 407 N CA 1.445 54.468 53.050 -0.046 0.000 0.707 407 N CB -1.266 37.199 38.487 -0.036 0.000 1.043 407 N HN 1.388 nan 8.380 nan 0.000 0.553 408 G N -1.083 107.693 108.800 -0.040 0.000 2.153 408 G HA2 -0.309 3.657 3.960 0.010 0.000 0.252 408 G HA3 -0.309 3.657 3.960 0.010 0.000 0.252 408 G C -0.092 174.796 174.900 -0.020 0.000 0.994 408 G CA 0.704 45.790 45.100 -0.024 0.000 0.698 408 G HN 0.445 nan 8.290 nan 0.000 0.521 409 L N 0.366 121.567 121.223 -0.037 0.000 2.356 409 L HA 0.674 5.020 4.340 0.010 0.000 0.277 409 L C 1.033 177.860 176.870 -0.072 0.000 0.996 409 L CA -0.718 54.103 54.840 -0.032 0.000 0.822 409 L CB 1.988 44.032 42.059 -0.025 0.000 1.256 409 L HN 0.159 nan 8.230 nan 0.000 0.413 410 G N 2.307 111.081 108.800 -0.044 0.000 2.406 410 G HA2 0.448 4.414 3.960 0.010 0.000 0.251 410 G HA3 0.448 4.414 3.960 0.010 0.000 0.251 410 G C -0.547 174.276 174.900 -0.127 0.000 1.271 410 G CA -0.133 44.883 45.100 -0.140 0.000 0.859 410 G HN 0.312 nan 8.290 nan 0.000 0.540 411 V N 3.471 123.205 119.914 -0.300 0.000 2.525 411 V HA 0.220 4.346 4.120 0.010 0.000 0.299 411 V C -0.709 175.367 176.094 -0.030 0.000 1.034 411 V CA -1.457 60.780 62.300 -0.106 0.000 0.863 411 V CB 1.682 33.452 31.823 -0.088 0.000 0.999 411 V HN 0.683 nan 8.190 nan 0.000 0.423 412 N N 3.850 122.634 118.700 0.140 0.000 2.420 412 N HA 0.369 5.115 4.740 0.010 0.000 0.262 412 N C -0.187 175.481 175.510 0.264 0.000 1.144 412 N CA 0.032 53.222 53.050 0.234 0.000 0.952 412 N CB 1.732 40.330 38.487 0.185 0.000 1.081 412 N HN 0.693 nan 8.380 nan 0.000 0.480 413 V N 0.084 120.164 119.914 0.277 0.000 3.019 413 V HA 0.978 5.103 4.120 0.010 0.000 0.317 413 V C -0.529 175.806 176.094 0.402 0.000 1.094 413 V CA -0.869 61.590 62.300 0.266 0.000 1.000 413 V CB 1.513 33.401 31.823 0.109 0.000 1.060 413 V HN 0.565 nan 8.190 nan 0.000 0.443 414 F N -0.244 119.754 119.950 0.081 0.000 2.842 414 F HA 0.763 5.296 4.527 0.009 0.000 0.319 414 F C -1.143 174.694 175.800 0.061 0.000 1.159 414 F CA -1.192 56.857 58.000 0.081 0.000 0.902 414 F CB 1.393 40.432 39.000 0.064 0.000 1.311 414 F HN 0.833 nan 8.300 nan 0.000 0.453 415 K N 0.363 120.856 120.400 0.156 0.000 2.267 415 K HA 0.709 5.035 4.320 0.010 0.000 0.246 415 K C -1.879 174.853 176.600 0.219 0.000 0.954 415 K CA -0.738 55.579 56.287 0.049 0.000 0.824 415 K CB 2.347 34.871 32.500 0.040 0.000 1.167 415 K HN 0.680 nan 8.250 nan 0.000 0.431 416 D N 2.383 122.867 120.400 0.140 0.000 2.823 416 D HA 0.283 4.929 4.640 0.010 0.000 0.255 416 D C -2.566 173.786 176.300 0.087 0.000 1.257 416 D CA -1.246 52.858 54.000 0.174 0.000 0.803 416 D CB 0.845 41.829 40.800 0.306 0.000 1.384 416 D HN 0.391 nan 8.370 nan 0.000 0.541 417 P HA 0.037 nan 4.420 nan 0.000 0.267 417 P C 1.200 178.519 177.300 0.031 0.000 1.205 417 P CA -0.421 62.696 63.100 0.029 0.000 0.765 417 P CB 1.525 33.237 31.700 0.020 0.000 0.828 418 V N 3.344 123.272 119.914 0.023 0.000 2.392 418 V HA -0.253 3.873 4.120 0.010 0.000 0.249 418 V C 1.827 177.931 176.094 0.017 0.000 1.059 418 V CA 2.673 64.986 62.300 0.022 0.000 1.051 418 V CB -0.943 30.889 31.823 0.016 0.000 0.658 418 V HN 0.698 nan 8.190 nan 0.000 0.455 419 A N -1.373 121.455 122.820 0.013 0.000 2.218 419 A HA 0.110 4.436 4.320 0.010 0.000 0.209 419 A C 0.828 178.419 177.584 0.011 0.000 1.168 419 A CA 0.866 52.909 52.037 0.010 0.000 0.804 419 A CB -0.079 18.924 19.000 0.005 0.000 0.834 419 A HN 0.566 nan 8.150 nan 0.000 0.482 420 D N -1.507 118.902 120.400 0.015 0.000 2.328 420 D HA 0.306 4.952 4.640 0.010 0.000 0.243 420 D C -2.513 173.801 176.300 0.023 0.000 1.324 420 D CA -1.388 52.621 54.000 0.015 0.000 0.966 420 D CB 1.387 42.194 40.800 0.011 0.000 1.324 420 D HN -0.102 nan 8.370 nan 0.000 0.549 421 P HA -0.005 nan 4.420 nan 0.000 0.225 421 P C 1.067 178.383 177.300 0.027 0.000 1.148 421 P CA 0.521 63.638 63.100 0.028 0.000 0.779 421 P CB 0.383 32.096 31.700 0.022 0.000 0.780 422 N N -0.422 118.291 118.700 0.021 0.000 2.459 422 N HA -0.055 4.690 4.740 0.010 0.000 0.181 422 N C 1.231 176.752 175.510 0.019 0.000 1.046 422 N CA 0.818 53.878 53.050 0.017 0.000 0.904 422 N CB -0.008 38.486 38.487 0.012 0.000 0.964 422 N HN 0.292 nan 8.380 nan 0.000 0.444 423 K N 0.821 121.235 120.400 0.023 0.000 2.404 423 K HA 0.071 4.396 4.320 0.010 0.000 0.194 423 K C 0.666 177.298 176.600 0.052 0.000 1.023 423 K CA -0.247 56.056 56.287 0.026 0.000 1.094 423 K CB 0.473 32.983 32.500 0.018 0.000 0.841 423 K HN 0.092 nan 8.250 nan 0.000 0.523 424 R N 2.111 122.652 120.500 0.067 0.000 2.585 424 R HA -0.024 4.322 4.340 0.010 0.000 0.275 424 R C -0.186 176.186 176.300 0.120 0.000 1.018 424 R CA 0.253 56.418 56.100 0.108 0.000 1.072 424 R CB 0.501 30.855 30.300 0.090 0.000 0.953 424 R HN 0.006 nan 8.270 nan 0.000 0.419 425 S N 2.902 118.712 115.700 0.184 0.000 2.718 425 S HA 0.411 4.887 4.470 0.010 0.000 0.300 425 S C -0.638 174.082 174.600 0.201 0.000 1.117 425 S CA -1.039 57.300 58.200 0.231 0.000 1.002 425 S CB 1.669 65.028 63.200 0.266 0.000 1.092 425 S HN 0.597 nan 8.310 nan 0.000 0.542 426 K N 0.619 121.127 120.400 0.179 0.000 2.168 426 K HA 0.340 4.665 4.320 0.010 0.000 0.258 426 K C -0.518 176.077 176.600 -0.009 0.000 1.010 426 K CA -0.393 55.858 56.287 -0.061 0.000 0.929 426 K CB 0.531 32.810 32.500 -0.369 0.000 0.998 426 K HN 0.511 nan 8.250 nan 0.000 0.479 427 K N 0.852 121.213 120.400 -0.065 0.000 2.244 427 K HA 0.450 4.776 4.320 0.010 0.000 0.260 427 K C 0.041 176.641 176.600 0.000 0.000 0.951 427 K CA -0.505 55.791 56.287 0.014 0.000 0.826 427 K CB 1.773 34.217 32.500 -0.095 0.000 1.108 427 K HN 0.820 nan 8.250 nan 0.000 0.433 428 G N 1.979 110.840 108.800 0.101 0.000 2.632 428 G HA2 -0.278 3.688 3.960 0.010 0.000 0.224 428 G HA3 -0.278 3.688 3.960 0.010 0.000 0.224 428 G C -0.923 173.868 174.900 -0.181 0.000 1.341 428 G CA -0.805 44.324 45.100 0.049 0.000 0.880 428 G HN 0.606 nan 8.290 nan 0.000 0.566 429 R N -0.487 119.693 120.500 -0.533 0.000 2.389 429 R HA 0.537 4.882 4.340 0.010 0.000 0.295 429 R C 0.336 176.472 176.300 -0.273 0.000 1.075 429 R CA -0.094 55.578 56.100 -0.713 0.000 1.005 429 R CB 0.340 30.115 30.300 -0.874 0.000 0.987 429 R HN 0.437 nan 8.270 nan 0.000 0.452 430 L N 1.379 122.563 121.223 -0.064 0.000 2.330 430 L HA 0.594 4.940 4.340 0.010 0.000 0.271 430 L C -0.118 176.760 176.870 0.013 0.000 1.013 430 L CA -0.726 54.096 54.840 -0.030 0.000 0.816 430 L CB 2.070 44.083 42.059 -0.076 0.000 1.287 430 L HN 0.759 nan 8.230 nan 0.000 0.435 431 S N 1.368 117.064 115.700 -0.007 0.000 2.550 431 S HA 0.675 5.151 4.470 0.010 0.000 0.270 431 S C -1.306 173.216 174.600 -0.131 0.000 1.145 431 S CA -0.802 57.367 58.200 -0.053 0.000 0.852 431 S CB 2.159 65.384 63.200 0.041 0.000 1.119 431 S HN 0.430 nan 8.310 nan 0.000 0.465 432 L N 2.019 123.057 121.223 -0.309 0.000 2.307 432 L HA 0.749 5.095 4.340 0.010 0.000 0.284 432 L C -1.347 175.230 176.870 -0.488 0.000 1.023 432 L CA 0.149 54.852 54.840 -0.229 0.000 0.810 432 L CB 0.842 42.845 42.059 -0.093 0.000 1.231 432 L HN 0.947 nan 8.230 nan 0.000 0.423 433 H N 2.193 121.235 119.070 -0.046 0.000 2.768 433 H HA 0.623 5.185 4.556 0.010 0.000 0.371 433 H C -0.942 174.336 175.328 -0.082 0.000 1.151 433 H CA -0.940 55.062 56.048 -0.077 0.000 1.165 433 H CB 1.305 30.942 29.762 -0.209 0.000 1.722 433 H HN 0.404 nan 8.280 nan 0.000 0.543 434 R N 1.315 121.834 120.500 0.033 0.000 2.347 434 R HA 0.213 4.558 4.340 0.010 0.000 0.304 434 R C -0.294 176.046 176.300 0.067 0.000 1.072 434 R CA -0.316 55.716 56.100 -0.113 0.000 0.980 434 R CB 0.066 30.298 30.300 -0.112 0.000 0.986 434 R HN 0.869 nan 8.270 nan 0.000 0.448 435 T N 2.140 116.707 114.554 0.022 0.000 2.899 435 T HA 0.323 4.679 4.350 0.010 0.000 0.284 435 T C -1.539 173.185 174.700 0.040 0.000 1.004 435 T CA -1.597 60.601 62.100 0.163 0.000 1.043 435 T CB 1.152 70.105 68.868 0.140 0.000 1.013 435 T HN 0.402 nan 8.240 nan 0.000 0.518 436 P HA -0.076 nan 4.420 nan 0.000 0.216 436 P C 1.272 178.556 177.300 -0.028 0.000 1.154 436 P CA 1.546 64.628 63.100 -0.031 0.000 0.865 436 P CB -0.302 31.364 31.700 -0.056 0.000 0.789 437 A N -1.514 121.295 122.820 -0.018 0.000 2.259 437 A HA 0.429 4.754 4.320 0.010 0.000 0.208 437 A C 1.585 179.148 177.584 -0.035 0.000 1.201 437 A CA 0.753 52.778 52.037 -0.019 0.000 0.824 437 A CB -1.280 17.717 19.000 -0.006 0.000 0.838 437 A HN 0.278 nan 8.150 nan 0.000 0.485 438 G N -0.893 107.868 108.800 -0.066 0.000 2.141 438 G HA2 -0.236 3.730 3.960 0.010 0.000 0.242 438 G HA3 -0.236 3.730 3.960 0.010 0.000 0.242 438 G C 0.160 174.936 174.900 -0.208 0.000 0.982 438 G CA 0.204 45.232 45.100 -0.120 0.000 0.662 438 G HN 0.514 nan 8.290 nan 0.000 0.527 439 N N -0.611 117.992 118.700 -0.163 0.000 2.514 439 N HA 0.765 5.510 4.740 0.010 0.000 0.299 439 N C -0.376 174.929 175.510 -0.342 0.000 1.292 439 N CA 0.012 52.983 53.050 -0.131 0.000 0.963 439 N CB 0.326 38.834 38.487 0.034 0.000 1.124 439 N HN 0.068 nan 8.380 nan 0.000 0.580 440 F N -0.427 119.538 119.950 0.024 0.000 2.546 440 F HA 0.560 5.093 4.527 0.010 0.000 0.320 440 F C 0.060 175.848 175.800 -0.020 0.000 1.076 440 F CA -0.838 57.166 58.000 0.005 0.000 0.928 440 F CB 1.805 40.805 39.000 -0.000 0.000 1.189 440 F HN -0.078 nan 8.300 nan 0.000 0.465 441 V N 1.544 121.524 119.914 0.110 0.000 2.733 441 V HA 0.525 4.651 4.120 0.010 0.000 0.306 441 V C -0.964 175.119 176.094 -0.018 0.000 1.084 441 V CA -0.241 62.051 62.300 -0.014 0.000 0.905 441 V CB 2.280 33.990 31.823 -0.189 0.000 1.010 441 V HN 0.780 nan 8.190 nan 0.000 0.424 442 T N 8.026 122.564 114.554 -0.025 0.000 2.744 442 T HA 0.535 4.891 4.350 0.010 0.000 0.291 442 T C -0.249 174.408 174.700 -0.071 0.000 0.957 442 T CA -0.075 62.002 62.100 -0.038 0.000 1.002 442 T CB 0.480 69.314 68.868 -0.056 0.000 0.919 442 T HN 0.506 nan 8.240 nan 0.000 0.468 443 L N 4.078 125.275 121.223 -0.044 0.000 2.292 443 L HA 0.454 4.800 4.340 0.010 0.000 0.284 443 L C 0.759 177.579 176.870 -0.083 0.000 1.065 443 L CA -0.607 54.183 54.840 -0.084 0.000 0.806 443 L CB 1.002 42.995 42.059 -0.110 0.000 1.175 443 L HN 0.596 nan 8.230 nan 0.000 0.431 444 E N 1.861 122.000 120.200 -0.102 0.000 2.254 444 E HA 0.273 4.628 4.350 0.010 0.000 0.258 444 E C -0.360 176.176 176.600 -0.106 0.000 1.033 444 E CA -0.785 55.545 56.400 -0.117 0.000 0.893 444 E CB 0.905 30.530 29.700 -0.126 0.000 1.204 444 E HN 0.479 nan 8.360 nan 0.000 0.425 445 E N -0.357 119.777 120.200 -0.111 0.000 2.586 445 E HA -0.274 4.081 4.350 0.010 0.000 0.259 445 E C 0.464 176.995 176.600 -0.116 0.000 1.107 445 E CA 0.291 56.635 56.400 -0.094 0.000 0.754 445 E CB -1.712 27.949 29.700 -0.065 0.000 1.335 445 E HN 0.970 nan 8.360 nan 0.000 0.411 446 G N 0.024 108.725 108.800 -0.164 0.000 2.166 446 G HA2 -0.431 3.534 3.960 0.010 0.000 0.260 446 G HA3 -0.431 3.534 3.960 0.010 0.000 0.260 446 G C 0.726 175.570 174.900 -0.094 0.000 0.986 446 G CA 0.896 45.899 45.100 -0.161 0.000 0.683 446 G HN 0.404 nan 8.290 nan 0.000 0.527 447 K N 0.144 120.497 120.400 -0.079 0.000 2.519 447 K HA 0.041 4.366 4.320 0.010 0.000 0.196 447 K C 2.578 179.138 176.600 -0.067 0.000 1.041 447 K CA 0.655 56.904 56.287 -0.063 0.000 0.954 447 K CB -0.241 32.223 32.500 -0.062 0.000 0.774 447 K HN 0.411 nan 8.250 nan 0.000 0.480 448 G N 1.567 110.338 108.800 -0.048 0.000 2.471 448 G HA2 -0.213 3.753 3.960 0.010 0.000 0.219 448 G HA3 -0.213 3.753 3.960 0.010 0.000 0.219 448 G C 0.918 175.817 174.900 -0.002 0.000 1.125 448 G CA 0.552 45.642 45.100 -0.016 0.000 0.775 448 G HN 0.251 nan 8.290 nan 0.000 0.548 449 D N 0.430 120.821 120.400 -0.016 0.000 2.312 449 D HA -0.012 4.633 4.640 0.010 0.000 0.211 449 D C 2.401 178.691 176.300 -0.016 0.000 0.964 449 D CA 0.211 54.205 54.000 -0.011 0.000 0.877 449 D CB 0.101 40.886 40.800 -0.025 0.000 0.924 449 D HN 0.326 nan 8.370 nan 0.000 0.515 450 L N 0.398 121.604 121.223 -0.028 0.000 2.291 450 L HA -0.059 4.287 4.340 0.010 0.000 0.214 450 L C 0.431 177.280 176.870 -0.035 0.000 1.120 450 L CA 0.501 55.323 54.840 -0.030 0.000 0.799 450 L CB -0.412 41.629 42.059 -0.031 0.000 0.925 450 L HN -0.028 nan 8.230 nan 0.000 0.446 451 E N -0.433 119.744 120.200 -0.038 0.000 2.476 451 E HA -0.285 4.070 4.350 0.010 0.000 0.251 451 E C 0.695 177.251 176.600 -0.073 0.000 1.130 451 E CA 0.519 56.891 56.400 -0.048 0.000 0.736 451 E CB -1.191 28.487 29.700 -0.036 0.000 1.298 451 E HN 0.574 nan 8.360 nan 0.000 0.400 452 E N -0.999 119.159 120.200 -0.070 0.000 2.371 452 E HA -0.030 4.326 4.350 0.010 0.000 0.194 452 E C 0.195 176.599 176.600 -0.326 0.000 1.012 452 E CA 0.698 56.998 56.400 -0.166 0.000 0.860 452 E CB 0.278 29.886 29.700 -0.153 0.000 0.811 452 E HN 0.310 nan 8.360 nan 0.000 0.502 453 Y N -0.813 119.361 120.300 -0.209 0.000 2.730 453 Y HA 0.493 5.049 4.550 0.010 0.000 0.325 453 Y C 1.277 177.090 175.900 -0.145 0.000 1.132 453 Y CA -0.778 57.214 58.100 -0.181 0.000 1.206 453 Y CB 0.186 38.487 38.460 -0.265 0.000 1.390 453 Y HN -0.148 nan 8.280 nan 0.000 0.555 454 G N -0.662 108.199 108.800 0.103 0.000 2.441 454 G HA2 0.059 4.025 3.960 0.010 0.000 0.258 454 G HA3 0.059 4.025 3.960 0.010 0.000 0.258 454 G C -0.462 174.412 174.900 -0.043 0.000 1.487 454 G CA -0.417 44.643 45.100 -0.066 0.000 1.058 454 G HN 0.569 nan 8.290 nan 0.000 0.552 455 H N -0.244 118.922 119.070 0.160 0.000 2.551 455 H HA 0.164 4.726 4.556 0.010 0.000 0.358 455 H C -0.326 175.021 175.328 0.032 0.000 1.151 455 H CA -0.573 55.548 56.048 0.122 0.000 1.374 455 H CB 0.994 30.791 29.762 0.058 0.000 1.473 455 H HN 0.389 nan 8.280 nan 0.000 0.574 456 D N 1.424 121.846 120.400 0.038 0.000 2.533 456 D HA -0.088 4.558 4.640 0.010 0.000 0.236 456 D C 0.955 177.129 176.300 -0.210 0.000 1.137 456 D CA 0.225 54.052 54.000 -0.288 0.000 0.867 456 D CB 0.642 41.353 40.800 -0.149 0.000 1.170 456 D HN 0.418 nan 8.370 nan 0.000 0.474 457 L N 3.248 124.316 121.223 -0.260 0.000 2.554 457 L HA 0.077 4.423 4.340 0.010 0.000 0.226 457 L C 0.727 177.406 176.870 -0.319 0.000 1.137 457 L CA -0.014 54.704 54.840 -0.202 0.000 0.863 457 L CB -0.229 41.802 42.059 -0.045 0.000 0.985 457 L HN 0.296 nan 8.230 nan 0.000 0.451 458 L N 0.023 121.089 121.223 -0.262 0.000 2.380 458 L HA 0.172 4.518 4.340 0.010 0.000 0.273 458 L C -0.409 176.305 176.870 -0.260 0.000 1.138 458 L CA -0.143 54.582 54.840 -0.191 0.000 0.832 458 L CB 0.472 42.491 42.059 -0.068 0.000 1.124 458 L HN 0.141 nan 8.230 nan 0.000 0.454 459 H N -0.042 119.080 119.070 0.087 0.000 2.529 459 H HA 0.247 4.809 4.556 0.010 0.000 0.348 459 H C -0.198 175.192 175.328 0.104 0.000 1.152 459 H CA -0.652 55.454 56.048 0.096 0.000 1.202 459 H CB 1.399 31.236 29.762 0.124 0.000 1.562 459 H HN 0.459 nan 8.280 nan 0.000 0.515 460 T N 2.484 117.163 114.554 0.209 0.000 2.765 460 T HA 0.049 4.405 4.350 0.010 0.000 0.284 460 T C 1.432 176.228 174.700 0.161 0.000 0.946 460 T CA 0.056 62.254 62.100 0.162 0.000 1.185 460 T CB -0.002 68.934 68.868 0.113 0.000 0.887 460 T HN 0.582 nan 8.240 nan 0.000 0.532 461 V N 1.338 121.363 119.914 0.184 0.000 3.621 461 V HA 0.532 4.657 4.120 0.010 0.000 0.263 461 V C 0.082 176.297 176.094 0.201 0.000 1.272 461 V CA 0.030 62.433 62.300 0.171 0.000 1.080 461 V CB -0.335 31.612 31.823 0.206 0.000 0.816 461 V HN 0.630 nan 8.190 nan 0.000 0.451 462 F N 1.206 121.178 119.950 0.037 0.000 2.574 462 F HA 0.751 5.283 4.527 0.008 0.000 0.313 462 F C -0.716 175.100 175.800 0.027 0.000 1.130 462 F CA -0.844 57.168 58.000 0.020 0.000 0.936 462 F CB 1.782 40.788 39.000 0.010 0.000 1.219 462 F HN -0.029 nan 8.300 nan 0.000 0.445 463 K N 4.933 125.118 120.400 -0.358 0.000 2.565 463 K HA 0.326 4.652 4.320 0.010 0.000 0.251 463 K C -0.800 175.576 176.600 -0.373 0.000 0.956 463 K CA -0.584 55.581 56.287 -0.204 0.000 0.809 463 K CB 1.181 33.636 32.500 -0.074 0.000 1.267 463 K HN 0.856 nan 8.250 nan 0.000 0.438 464 N N 2.911 121.468 118.700 -0.238 0.000 2.725 464 N HA -0.256 4.489 4.740 0.010 0.000 0.251 464 N C 0.420 175.825 175.510 -0.174 0.000 1.031 464 N CA 0.756 53.694 53.050 -0.186 0.000 0.720 464 N CB -0.791 37.612 38.487 -0.140 0.000 0.930 464 N HN 1.066 nan 8.380 nan 0.000 0.543 465 G N -1.056 107.542 108.800 -0.337 0.000 2.199 465 G HA2 -0.347 3.619 3.960 0.010 0.000 0.254 465 G HA3 -0.347 3.619 3.960 0.010 0.000 0.254 465 G C -0.067 174.626 174.900 -0.345 0.000 0.982 465 G CA 0.747 45.767 45.100 -0.135 0.000 0.632 465 G HN 0.450 nan 8.290 nan 0.000 0.529 466 K N 0.274 120.295 120.400 -0.631 0.000 2.207 466 K HA 0.622 4.948 4.320 0.010 0.000 0.255 466 K C -0.084 176.222 176.600 -0.490 0.000 0.941 466 K CA -0.916 55.139 56.287 -0.386 0.000 0.825 466 K CB 2.970 35.349 32.500 -0.201 0.000 1.119 466 K HN 0.009 nan 8.250 nan 0.000 0.430 467 V N 2.761 122.570 119.914 -0.175 0.000 2.470 467 V HA 0.003 4.129 4.120 0.010 0.000 0.276 467 V C 1.259 177.312 176.094 -0.068 0.000 1.040 467 V CA 0.250 62.528 62.300 -0.037 0.000 1.008 467 V CB 0.715 32.562 31.823 0.040 0.000 0.990 467 V HN 1.041 nan 8.190 nan 0.000 0.477 468 T N 0.708 115.233 114.554 -0.049 0.000 3.001 468 T HA 0.283 4.639 4.350 0.010 0.000 0.251 468 T C 0.332 174.997 174.700 -0.058 0.000 1.040 468 T CA -0.243 61.824 62.100 -0.056 0.000 0.985 468 T CB 0.269 69.110 68.868 -0.044 0.000 1.011 468 T HN 0.413 nan 8.240 nan 0.000 0.509 469 K N 0.686 121.051 120.400 -0.059 0.000 2.565 469 K HA 0.681 5.006 4.320 0.010 0.000 0.251 469 K C -1.605 174.876 176.600 -0.198 0.000 0.956 469 K CA -0.305 55.893 56.287 -0.148 0.000 0.809 469 K CB 2.219 34.653 32.500 -0.110 0.000 1.267 469 K HN 0.027 nan 8.250 nan 0.000 0.438 470 S N 2.790 118.265 115.700 -0.376 0.000 2.618 470 S HA 0.785 5.261 4.470 0.010 0.000 0.277 470 S C -1.828 172.430 174.600 -0.570 0.000 1.138 470 S CA -0.528 57.484 58.200 -0.314 0.000 0.844 470 S CB 0.513 63.628 63.200 -0.142 0.000 1.127 470 S HN 0.408 nan 8.310 nan 0.000 0.474 471 Y N 1.063 121.421 120.300 0.096 0.000 2.477 471 Y HA 0.463 5.017 4.550 0.007 0.000 0.347 471 Y C 0.566 176.613 175.900 0.245 0.000 0.981 471 Y CA -0.811 57.385 58.100 0.159 0.000 1.033 471 Y CB 1.875 40.459 38.460 0.206 0.000 1.245 471 Y HN 0.701 nan 8.280 nan 0.000 0.455 472 S N 1.154 117.054 115.700 0.334 0.000 2.600 472 S HA 0.116 4.592 4.470 0.010 0.000 0.265 472 S C 0.494 175.334 174.600 0.400 0.000 1.325 472 S CA -0.404 57.993 58.200 0.328 0.000 1.002 472 S CB 0.459 63.779 63.200 0.201 0.000 0.921 472 S HN 0.662 nan 8.310 nan 0.000 0.554 473 F N 0.953 121.035 119.950 0.220 0.000 2.502 473 F HA 0.050 4.601 4.527 0.040 0.000 0.298 473 F C 1.561 177.370 175.800 0.015 0.000 1.111 473 F CA 0.880 58.925 58.000 0.075 0.000 1.445 473 F CB -0.285 38.728 39.000 0.020 0.000 1.081 473 F HN 0.619 nan 8.300 nan 0.000 0.558 474 D N 0.110 120.574 120.400 0.107 0.000 2.144 474 D HA -0.150 4.496 4.640 0.010 0.000 0.200 474 D C 2.033 178.313 176.300 -0.034 0.000 0.978 474 D CA 1.219 55.224 54.000 0.009 0.000 0.833 474 D CB -0.246 40.588 40.800 0.055 0.000 0.961 474 D HN 0.431 nan 8.370 nan 0.000 0.470 475 E N 0.347 120.571 120.200 0.040 0.000 2.072 475 E HA -0.092 4.264 4.350 0.010 0.000 0.191 475 E C 2.338 178.906 176.600 -0.054 0.000 0.985 475 E CA 0.433 56.864 56.400 0.052 0.000 0.801 475 E CB 0.176 30.002 29.700 0.209 0.000 0.750 475 E HN 0.020 nan 8.360 nan 0.000 0.452 476 V N 1.335 121.184 119.914 -0.110 0.000 2.255 476 V HA -0.319 3.807 4.120 0.010 0.000 0.247 476 V C 2.275 178.124 176.094 -0.409 0.000 1.051 476 V CA 2.001 64.135 62.300 -0.276 0.000 1.018 476 V CB -0.535 31.037 31.823 -0.419 0.000 0.641 476 V HN 0.209 nan 8.190 nan 0.000 0.445 477 R N -0.087 120.080 120.500 -0.554 0.000 2.083 477 R HA -0.218 4.128 4.340 0.010 0.000 0.237 477 R C 2.503 178.636 176.300 -0.279 0.000 1.137 477 R CA 1.914 57.731 56.100 -0.471 0.000 0.951 477 R CB -0.443 29.588 30.300 -0.447 0.000 0.851 477 R HN 0.465 nan 8.270 nan 0.000 0.434 478 K N 0.977 121.261 120.400 -0.195 0.000 2.032 478 K HA -0.173 4.153 4.320 0.010 0.000 0.209 478 K C 1.589 178.125 176.600 -0.107 0.000 1.048 478 K CA 1.886 58.100 56.287 -0.122 0.000 0.927 478 K CB -0.139 32.319 32.500 -0.069 0.000 0.712 478 K HN 0.257 nan 8.250 nan 0.000 0.441 479 N N -0.258 118.376 118.700 -0.109 0.000 2.223 479 N HA -0.148 4.598 4.740 0.010 0.000 0.185 479 N C 1.397 176.851 175.510 -0.093 0.000 1.016 479 N CA 0.904 53.905 53.050 -0.082 0.000 0.863 479 N CB -0.048 38.384 38.487 -0.091 0.000 0.983 479 N HN 0.234 nan 8.380 nan 0.000 0.429 480 A N 0.465 123.194 122.820 -0.152 0.000 2.251 480 A HA 0.035 4.360 4.320 0.010 0.000 0.209 480 A C 0.748 178.236 177.584 -0.160 0.000 1.187 480 A CA -0.141 51.800 52.037 -0.160 0.000 0.823 480 A CB 0.040 18.900 19.000 -0.234 0.000 0.846 480 A HN 0.274 nan 8.150 nan 0.000 0.486 481 Q N 0.218 119.929 119.800 -0.148 0.000 2.354 481 Q HA 0.123 4.469 4.340 0.010 0.000 0.310 481 Q C -0.450 175.483 176.000 -0.111 0.000 1.104 481 Q CA 0.222 55.941 55.803 -0.141 0.000 0.968 481 Q CB 0.304 28.977 28.738 -0.108 0.000 1.251 481 Q HN 0.553 nan 8.270 nan 0.000 0.411 482 L N 2.442 123.593 121.223 -0.121 0.000 2.473 482 L HA 0.075 4.420 4.340 0.010 0.000 0.268 482 L C 0.601 177.436 176.870 -0.059 0.000 1.215 482 L CA -0.246 54.541 54.840 -0.087 0.000 0.823 482 L CB 0.145 42.146 42.059 -0.096 0.000 1.099 482 L HN 0.597 nan 8.230 nan 0.000 0.483 483 N N 1.971 120.649 118.700 -0.037 0.000 2.462 483 N HA 0.362 5.108 4.740 0.010 0.000 0.242 483 N C -0.753 174.742 175.510 -0.024 0.000 1.010 483 N CA -0.183 52.854 53.050 -0.022 0.000 0.939 483 N CB 0.815 39.300 38.487 -0.004 0.000 1.127 483 N HN 0.382 nan 8.380 nan 0.000 0.509 484 I N 0.000 120.554 120.570 -0.027 0.000 2.984 484 I HA 0.000 4.176 4.170 0.010 0.000 0.288 484 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 484 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 484 I HN 0.000 nan 8.210 nan 0.000 0.494