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 2gvj_1_B DATA FIRST_RESID 9 DATA SEQUENCE FNILLATDSY KVTHYKQYPP NTSKVYSYFE CREXXXXXXX XXXXXYEETV DATA SEQUENCE FYGLQYILNK YLKGKVVTKE KIQEAKDVYK EHFQDDVFNE KGWNYILEKY DATA SEQUENCE DGHLPIEIKA VPEGFVIPRG NVLFTVENTD PECYWLTNWI ETILVQSWYP DATA SEQUENCE ITVATNSREQ KKILAKYLLE TSGNLDGLEY KLHDFGYRGV SSQETAGIGA DATA SEQUENCE SAHLVNFKGT DTVAGLALIK KYYGTKDPVP GYSVPAAEHS TITAWGKDHE DATA SEQUENCE KDAFEHIVTQ FSSVPVSVVS DSYDIYNACE KIWGEDLRHL IVSRSTQAPL DATA SEQUENCE IIRPDSGNPL DTVLKVLEIL GKKFPVTENS KGYKLLPPYL RVIQGDGVDI DATA SEQUENCE NTLQEIVEGX KQKXWSIENI AFGSGGGLLQ KLTRDLLNCS FKCSYVVTNG DATA SEQUENCE LGINVFKDPV ADPNKRSKKG RLSLHRTPAG NFVTLEEGKG DLEEYGQDLL DATA SEQUENCE HTVFKNGKVT KSYSFDEIRK 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 0.000 175.808 175.800 0.013 0.000 0.967 9 F CA 0.000 58.026 58.000 0.044 0.000 1.383 9 F CB 0.000 39.087 39.000 0.145 0.000 1.145 10 N N 6.720 124.931 118.700 -0.815 0.000 2.491 10 N HA 0.292 5.027 4.740 -0.009 0.000 0.274 10 N C 0.340 175.350 175.510 -0.833 0.000 1.023 10 N CA -0.497 52.187 53.050 -0.610 0.000 0.902 10 N CB 1.360 39.617 38.487 -0.382 0.000 1.267 10 N HN 0.911 nan 8.380 nan 0.000 0.503 11 I N 2.671 122.951 120.570 -0.484 0.000 2.567 11 I HA -0.182 3.983 4.170 -0.009 0.000 0.257 11 I C 0.640 176.795 176.117 0.064 0.000 1.184 11 I CA 0.864 62.097 61.300 -0.111 0.000 1.451 11 I CB 0.358 38.501 38.000 0.239 0.000 1.089 11 I HN 0.488 nan 8.210 nan 0.000 0.441 12 L N 0.060 121.170 121.223 -0.188 0.000 2.395 12 L HA -0.047 4.288 4.340 -0.009 0.000 0.218 12 L C 1.649 178.648 176.870 0.216 0.000 1.130 12 L CA 1.223 56.033 54.840 -0.050 0.000 0.826 12 L CB -0.320 41.431 42.059 -0.514 0.000 0.941 12 L HN 0.201 nan 8.230 nan 0.000 0.451 13 L N -1.121 120.045 121.223 -0.094 0.000 2.857 13 L HA 0.345 4.680 4.340 -0.009 0.000 0.249 13 L C 1.060 177.832 176.870 -0.163 0.000 1.172 13 L CA -0.115 54.625 54.840 -0.167 0.000 0.980 13 L CB 0.131 41.980 42.059 -0.350 0.000 1.299 13 L HN 0.083 nan 8.230 nan 0.000 0.535 14 A N -0.365 122.390 122.820 -0.110 0.000 2.965 14 A HA 0.488 4.803 4.320 -0.009 0.000 0.304 14 A C 0.246 177.814 177.584 -0.026 0.000 1.214 14 A CA -0.023 51.963 52.037 -0.084 0.000 0.977 14 A CB 0.096 19.054 19.000 -0.070 0.000 1.127 14 A HN 0.142 nan 8.150 nan 0.000 0.572 15 T N -0.955 113.539 114.554 -0.100 0.000 2.865 15 T HA 0.357 4.701 4.350 -0.009 0.000 0.294 15 T C -1.458 173.159 174.700 -0.139 0.000 1.119 15 T CA -0.611 61.357 62.100 -0.220 0.000 1.007 15 T CB 1.110 69.560 68.868 -0.696 0.000 1.225 15 T HN 0.252 nan 8.240 nan 0.000 0.515 16 D N 2.161 122.513 120.400 -0.079 0.000 2.425 16 D HA 0.096 4.731 4.640 -0.009 0.000 0.247 16 D C 1.499 177.838 176.300 0.064 0.000 1.147 16 D CA 0.302 54.334 54.000 0.052 0.000 0.879 16 D CB 1.587 42.537 40.800 0.249 0.000 1.179 16 D HN 0.659 nan 8.370 nan 0.000 0.456 17 S N 2.814 118.584 115.700 0.116 0.000 2.400 17 S HA -0.280 4.185 4.470 -0.009 0.000 0.232 17 S C 2.037 176.836 174.600 0.331 0.000 1.025 17 S CA 1.029 59.355 58.200 0.209 0.000 0.993 17 S CB -0.833 62.532 63.200 0.276 0.000 0.808 17 S HN 0.754 nan 8.310 nan 0.000 0.478 18 Y N 1.577 121.889 120.300 0.020 0.000 2.333 18 Y HA 0.109 4.657 4.550 -0.004 0.000 0.290 18 Y C 1.986 177.550 175.900 -0.560 0.000 1.144 18 Y CA 0.760 58.823 58.100 -0.062 0.000 1.228 18 Y CB -0.475 38.002 38.460 0.028 0.000 0.985 18 Y HN 0.133 nan 8.280 nan 0.000 0.542 19 K N 0.788 120.737 120.400 -0.751 0.000 2.362 19 K HA -0.045 4.269 4.320 -0.009 0.000 0.200 19 K C 1.813 178.127 176.600 -0.476 0.000 1.046 19 K CA 0.982 56.642 56.287 -1.044 0.000 0.952 19 K CB -0.042 32.110 32.500 -0.580 0.000 0.753 19 K HN 0.251 nan 8.250 nan 0.000 0.466 20 V N 1.347 121.041 119.914 -0.367 0.000 2.594 20 V HA -0.212 3.903 4.120 -0.009 0.000 0.253 20 V C 2.220 178.323 176.094 0.014 0.000 1.069 20 V CA 2.256 64.487 62.300 -0.114 0.000 1.082 20 V CB -0.690 30.936 31.823 -0.330 0.000 0.680 20 V HN 0.532 nan 8.190 nan 0.000 0.469 21 T N -4.226 110.237 114.554 -0.152 0.000 3.069 21 T HA 0.036 4.381 4.350 -0.009 0.000 0.252 21 T C 1.458 176.147 174.700 -0.019 0.000 1.053 21 T CA 0.024 62.044 62.100 -0.132 0.000 0.964 21 T CB -0.239 68.526 68.868 -0.172 0.000 1.005 21 T HN 0.451 nan 8.240 nan 0.000 0.532 22 H N 0.983 120.047 119.070 -0.010 0.000 2.470 22 H HA 0.080 4.630 4.556 -0.010 0.000 0.289 22 H C 1.792 177.168 175.328 0.080 0.000 1.033 22 H CA 0.914 56.930 56.048 -0.054 0.000 1.331 22 H CB -0.777 28.971 29.762 -0.023 0.000 1.414 22 H HN 0.796 nan 8.280 nan 0.000 0.545 23 Y N 1.020 121.469 120.300 0.249 0.000 2.384 23 Y HA -0.075 4.470 4.550 -0.009 0.000 0.289 23 Y C 1.548 177.601 175.900 0.256 0.000 1.152 23 Y CA 0.886 59.140 58.100 0.256 0.000 1.258 23 Y CB -0.217 38.155 38.460 -0.145 0.000 0.979 23 Y HN -0.066 nan 8.280 nan 0.000 0.549 24 K N 0.164 120.256 120.400 -0.514 0.000 2.404 24 K HA 0.068 4.382 4.320 -0.009 0.000 0.194 24 K C 1.259 177.763 176.600 -0.159 0.000 1.023 24 K CA 0.429 56.467 56.287 -0.416 0.000 1.094 24 K CB 0.140 32.298 32.500 -0.570 0.000 0.841 24 K HN 0.567 nan 8.250 nan 0.000 0.523 25 Q N -0.958 118.779 119.800 -0.105 0.000 2.353 25 Q HA 0.104 4.439 4.340 -0.009 0.000 0.240 25 Q C -0.207 175.705 176.000 -0.147 0.000 0.868 25 Q CA -0.076 55.628 55.803 -0.165 0.000 0.944 25 Q CB 0.390 28.965 28.738 -0.271 0.000 1.104 25 Q HN 0.204 nan 8.270 nan 0.000 0.531 26 Y N 2.181 122.529 120.300 0.080 0.000 2.511 26 Y HA 0.039 4.584 4.550 -0.007 0.000 0.347 26 Y C -1.774 174.131 175.900 0.010 0.000 1.257 26 Y CA -1.800 56.349 58.100 0.082 0.000 1.469 26 Y CB -0.192 38.405 38.460 0.228 0.000 1.353 26 Y HN 0.022 nan 8.280 nan 0.000 0.617 27 P HA 0.005 nan 4.420 nan 0.000 0.264 27 P C -2.509 174.787 177.300 -0.007 0.000 1.183 27 P CA -0.794 62.331 63.100 0.042 0.000 0.763 27 P CB -0.063 31.650 31.700 0.022 0.000 0.807 28 P HA -0.078 nan 4.420 nan 0.000 0.264 28 P C -0.035 177.207 177.300 -0.098 0.000 1.179 28 P CA 0.712 63.776 63.100 -0.059 0.000 0.763 28 P CB 0.067 31.745 31.700 -0.038 0.000 0.806 29 N N -1.228 117.386 118.700 -0.143 0.000 2.780 29 N HA -0.117 4.618 4.740 -0.009 0.000 0.248 29 N C -0.788 174.609 175.510 -0.189 0.000 1.102 29 N CA 0.951 53.913 53.050 -0.147 0.000 0.697 29 N CB -2.246 36.189 38.487 -0.087 0.000 1.028 29 N HN 0.364 nan 8.380 nan 0.000 0.554 30 T N 0.230 114.590 114.554 -0.323 0.000 2.743 30 T HA 0.372 4.717 4.350 -0.009 0.000 0.293 30 T C 1.372 175.855 174.700 -0.361 0.000 0.945 30 T CA 0.046 61.949 62.100 -0.329 0.000 1.030 30 T CB 1.191 69.846 68.868 -0.354 0.000 0.912 30 T HN 0.315 nan 8.240 nan 0.000 0.483 31 S N 2.089 117.694 115.700 -0.158 0.000 2.512 31 S HA 0.281 4.746 4.470 -0.009 0.000 0.216 31 S C 0.386 174.997 174.600 0.019 0.000 1.006 31 S CA -0.459 57.709 58.200 -0.053 0.000 0.915 31 S CB 0.140 63.321 63.200 -0.033 0.000 0.824 31 S HN 0.484 nan 8.310 nan 0.000 0.497 32 K N 1.089 121.488 120.400 -0.001 0.000 2.565 32 K HA 0.608 4.923 4.320 -0.009 0.000 0.249 32 K C -2.016 174.600 176.600 0.027 0.000 0.958 32 K CA -0.451 55.862 56.287 0.043 0.000 0.806 32 K CB 2.150 34.687 32.500 0.062 0.000 1.194 32 K HN 0.005 nan 8.250 nan 0.000 0.434 33 V N 5.443 125.394 119.914 0.062 0.000 2.444 33 V HA 0.404 4.519 4.120 -0.009 0.000 0.294 33 V C -1.429 174.781 176.094 0.192 0.000 1.022 33 V CA -0.774 61.566 62.300 0.067 0.000 0.850 33 V CB 1.174 32.961 31.823 -0.059 0.000 0.992 33 V HN 0.767 nan 8.190 nan 0.000 0.426 34 Y N 3.944 124.319 120.300 0.125 0.000 2.328 34 Y HA 0.707 5.252 4.550 -0.009 0.000 0.336 34 Y C 0.089 176.063 175.900 0.123 0.000 0.960 34 Y CA -0.009 58.189 58.100 0.164 0.000 1.134 34 Y CB 1.724 40.355 38.460 0.285 0.000 1.166 34 Y HN 0.618 nan 8.280 nan 0.000 0.464 35 S N 5.652 121.181 115.700 -0.286 0.000 2.568 35 S HA 0.556 5.020 4.470 -0.009 0.000 0.293 35 S C -1.639 172.623 174.600 -0.563 0.000 1.089 35 S CA -0.683 57.280 58.200 -0.396 0.000 0.945 35 S CB 1.364 64.236 63.200 -0.546 0.000 1.077 35 S HN 0.688 nan 8.310 nan 0.000 0.485 36 Y N -0.079 119.824 120.300 -0.663 0.000 2.605 36 Y HA 0.848 5.393 4.550 -0.008 0.000 0.343 36 Y C -1.525 174.079 175.900 -0.493 0.000 1.036 36 Y CA -1.580 56.223 58.100 -0.495 0.000 1.065 36 Y CB 0.950 39.248 38.460 -0.271 0.000 1.288 36 Y HN 0.557 nan 8.280 nan 0.000 0.481 37 F N 2.401 121.958 119.950 -0.656 0.000 2.507 37 F HA 0.587 5.109 4.527 -0.008 0.000 0.325 37 F C -1.012 174.607 175.800 -0.302 0.000 1.116 37 F CA -0.415 57.175 58.000 -0.684 0.000 0.930 37 F CB 1.480 39.667 39.000 -1.355 0.000 1.146 37 F HN 0.790 nan 8.300 nan 0.000 0.447 38 E N 3.461 123.251 120.200 -0.684 0.000 2.408 38 E HA 0.442 4.787 4.350 -0.009 0.000 0.275 38 E C -1.804 174.528 176.600 -0.448 0.000 0.935 38 E CA -1.128 55.092 56.400 -0.300 0.000 0.775 38 E CB 1.454 31.169 29.700 0.024 0.000 1.277 38 E HN 0.498 nan 8.360 nan 0.000 0.455 39 C N 2.640 121.852 119.300 -0.147 0.000 2.145 39 C HA 0.323 4.777 4.460 -0.009 0.000 0.374 39 C C 0.572 175.534 174.990 -0.047 0.000 1.035 39 C CA -0.479 58.492 59.018 -0.079 0.000 1.431 39 C CB -1.635 26.135 27.740 0.051 0.000 1.789 39 C HN 0.587 nan 8.230 nan 0.000 0.483 40 R N 3.064 123.515 120.500 -0.081 0.000 2.698 40 R HA 0.197 4.532 4.340 -0.009 0.000 0.266 40 R C 0.376 176.672 176.300 -0.007 0.000 1.026 40 R CA 1.246 57.323 56.100 -0.037 0.000 1.102 40 R CB 0.370 30.639 30.300 -0.051 0.000 0.978 40 R HN 0.937 nan 8.270 nan 0.000 0.436 55 E N 1.361 121.627 120.200 0.109 0.000 2.427 55 E HA -0.040 4.304 4.350 -0.009 0.000 0.196 55 E C 0.183 176.834 176.600 0.083 0.000 1.028 55 E CA 0.682 57.132 56.400 0.084 0.000 0.864 55 E CB 0.488 30.217 29.700 0.049 0.000 0.813 55 E HN 0.690 nan 8.360 nan 0.000 0.514 56 E N 0.398 120.655 120.200 0.095 0.000 2.321 56 E HA 0.295 4.640 4.350 -0.009 0.000 0.278 56 E C -0.757 175.904 176.600 0.102 0.000 0.902 56 E CA -0.851 55.595 56.400 0.078 0.000 0.758 56 E CB 1.615 31.347 29.700 0.054 0.000 1.213 56 E HN -0.087 nan 8.360 nan 0.000 0.426 57 T N -0.948 113.664 114.554 0.096 0.000 2.888 57 T HA 0.501 4.846 4.350 -0.009 0.000 0.284 57 T C -0.091 174.684 174.700 0.126 0.000 1.017 57 T CA -0.791 61.387 62.100 0.130 0.000 1.022 57 T CB 1.409 70.376 68.868 0.165 0.000 1.013 57 T HN 0.294 nan 8.240 nan 0.000 0.465 58 V N 3.600 123.590 119.914 0.127 0.000 2.432 58 V HA 0.308 4.423 4.120 -0.009 0.000 0.271 58 V C -0.142 176.076 176.094 0.208 0.000 1.046 58 V CA -0.772 61.604 62.300 0.127 0.000 0.945 58 V CB -0.113 31.740 31.823 0.051 0.000 0.992 58 V HN 0.867 nan 8.190 nan 0.000 0.471 59 F N 7.667 127.685 119.950 0.113 0.000 2.434 59 F HA 0.515 5.036 4.527 -0.009 0.000 0.358 59 F C -0.607 175.291 175.800 0.163 0.000 1.136 59 F CA -0.393 57.688 58.000 0.136 0.000 1.157 59 F CB 0.052 39.124 39.000 0.121 0.000 1.167 59 F HN 0.538 nan 8.300 nan 0.000 0.539 60 Y N 4.558 124.581 120.300 -0.462 0.000 2.470 60 Y HA 0.569 5.114 4.550 -0.009 0.000 0.341 60 Y C 0.120 175.758 175.900 -0.437 0.000 1.021 60 Y CA -0.690 57.169 58.100 -0.402 0.000 1.025 60 Y CB 2.071 40.389 38.460 -0.237 0.000 1.266 60 Y HN 0.683 nan 8.280 nan 0.000 0.448 61 G N 4.060 112.191 108.800 -1.116 0.000 2.380 61 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.197 61 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.197 61 G C 0.758 175.398 174.900 -0.434 0.000 1.001 61 G CA 0.103 44.666 45.100 -0.895 0.000 0.668 61 G HN 0.796 nan 8.290 nan 0.000 0.483 62 L N 0.748 121.688 121.223 -0.472 0.000 2.012 62 L HA -0.114 4.221 4.340 -0.009 0.000 0.210 62 L C 2.784 179.530 176.870 -0.207 0.000 1.073 62 L CA 2.893 57.520 54.840 -0.354 0.000 0.748 62 L CB -0.342 41.509 42.059 -0.347 0.000 0.891 62 L HN 0.579 nan 8.230 nan 0.000 0.431 63 Q N -1.116 118.623 119.800 -0.101 0.000 2.112 63 Q HA -0.320 4.015 4.340 -0.009 0.000 0.206 63 Q C 2.149 178.013 176.000 -0.226 0.000 0.987 63 Q CA 2.383 58.125 55.803 -0.102 0.000 0.858 63 Q CB -0.430 28.269 28.738 -0.066 0.000 0.905 63 Q HN 0.589 nan 8.270 nan 0.000 0.420 64 Y N 0.712 120.779 120.300 -0.389 0.000 2.097 64 Y HA -0.277 4.267 4.550 -0.009 0.000 0.282 64 Y C 1.806 177.362 175.900 -0.573 0.000 1.152 64 Y CA 2.128 59.846 58.100 -0.635 0.000 1.136 64 Y CB -0.378 37.787 38.460 -0.491 0.000 0.975 64 Y HN 0.136 nan 8.280 nan 0.000 0.498 65 I N -0.033 120.322 120.570 -0.359 0.000 2.163 65 I HA -0.371 3.794 4.170 -0.009 0.000 0.243 65 I C 2.428 178.362 176.117 -0.306 0.000 1.085 65 I CA 1.599 62.719 61.300 -0.300 0.000 1.347 65 I CB -0.546 37.381 38.000 -0.122 0.000 1.044 65 I HN 0.295 nan 8.210 nan 0.000 0.408 66 L N 0.201 121.265 121.223 -0.265 0.000 2.012 66 L HA -0.247 4.088 4.340 -0.009 0.000 0.210 66 L C 2.345 179.147 176.870 -0.115 0.000 1.073 66 L CA 1.503 56.232 54.840 -0.185 0.000 0.748 66 L CB -0.840 41.180 42.059 -0.065 0.000 0.891 66 L HN 0.370 nan 8.230 nan 0.000 0.431 67 N N 0.039 118.629 118.700 -0.183 0.000 2.171 67 N HA -0.173 4.562 4.740 -0.009 0.000 0.184 67 N C 1.874 177.253 175.510 -0.218 0.000 1.021 67 N CA 1.101 54.082 53.050 -0.115 0.000 0.854 67 N CB 0.016 38.521 38.487 0.030 0.000 0.994 67 N HN 0.326 nan 8.380 nan 0.000 0.426 68 K N -0.316 119.731 120.400 -0.589 0.000 2.103 68 K HA -0.070 4.245 4.320 -0.009 0.000 0.204 68 K C 1.002 177.121 176.600 -0.801 0.000 1.052 68 K CA 1.112 56.885 56.287 -0.858 0.000 0.945 68 K CB 0.184 31.660 32.500 -1.705 0.000 0.722 68 K HN 0.238 nan 8.250 nan 0.000 0.443 69 Y N -1.431 118.620 120.300 -0.416 0.000 2.652 69 Y HA 0.161 4.706 4.550 -0.008 0.000 0.275 69 Y C 1.621 177.446 175.900 -0.126 0.000 1.133 69 Y CA -0.383 57.471 58.100 -0.410 0.000 1.246 69 Y CB 0.685 38.824 38.460 -0.536 0.000 1.334 69 Y HN -0.138 nan 8.280 nan 0.000 0.493 70 L N 0.641 121.878 121.223 0.023 0.000 2.515 70 L HA 0.107 4.442 4.340 -0.009 0.000 0.223 70 L C 0.656 177.650 176.870 0.207 0.000 1.079 70 L CA 0.155 55.018 54.840 0.039 0.000 0.857 70 L CB 0.155 42.049 42.059 -0.276 0.000 1.050 70 L HN 0.029 nan 8.230 nan 0.000 0.476 71 K N 0.566 121.085 120.400 0.200 0.000 2.098 71 K HA 0.556 4.871 4.320 -0.009 0.000 0.257 71 K C 0.514 177.098 176.600 -0.025 0.000 0.999 71 K CA 0.239 56.644 56.287 0.195 0.000 0.924 71 K CB 1.242 33.830 32.500 0.148 0.000 1.028 71 K HN 0.017 nan 8.250 nan 0.000 0.466 72 G N 1.114 109.795 108.800 -0.198 0.000 2.593 72 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.237 72 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.237 72 G C -1.047 173.400 174.900 -0.756 0.000 1.312 72 G CA 0.103 44.959 45.100 -0.408 0.000 0.896 72 G HN 0.858 nan 8.290 nan 0.000 0.574 73 K N 0.526 120.700 120.400 -0.376 0.000 2.220 73 K HA 0.432 4.747 4.320 -0.009 0.000 0.283 73 K C 1.548 178.131 176.600 -0.027 0.000 1.098 73 K CA 0.267 56.474 56.287 -0.134 0.000 0.928 73 K CB 0.297 32.839 32.500 0.070 0.000 1.214 73 K HN 1.206 nan 8.250 nan 0.000 0.442 74 V N 1.519 121.440 119.914 0.011 0.000 3.650 74 V HA 0.180 4.295 4.120 -0.009 0.000 0.271 74 V C 0.169 176.320 176.094 0.095 0.000 1.281 74 V CA -0.162 62.192 62.300 0.090 0.000 1.120 74 V CB 0.555 32.469 31.823 0.151 0.000 0.856 74 V HN 0.242 nan 8.190 nan 0.000 0.443 75 V N 2.222 122.204 119.914 0.113 0.000 2.487 75 V HA 0.700 4.815 4.120 -0.009 0.000 0.298 75 V C 0.159 176.310 176.094 0.096 0.000 1.028 75 V CA 0.453 62.820 62.300 0.112 0.000 0.860 75 V CB 1.549 33.520 31.823 0.247 0.000 0.991 75 V HN 0.659 nan 8.190 nan 0.000 0.427 76 T N 0.583 115.170 114.554 0.055 0.000 2.888 76 T HA 0.450 4.795 4.350 -0.009 0.000 0.288 76 T C 0.841 175.569 174.700 0.047 0.000 1.063 76 T CA -0.529 61.602 62.100 0.051 0.000 1.010 76 T CB 2.045 70.931 68.868 0.031 0.000 1.214 76 T HN 0.673 nan 8.240 nan 0.000 0.533 77 K N 0.302 120.730 120.400 0.046 0.000 2.148 77 K HA -0.098 4.216 4.320 -0.009 0.000 0.204 77 K C 1.441 178.056 176.600 0.025 0.000 1.050 77 K CA 1.400 57.715 56.287 0.046 0.000 0.942 77 K CB -0.243 32.283 32.500 0.043 0.000 0.724 77 K HN 0.536 nan 8.250 nan 0.000 0.446 78 E N 1.558 121.762 120.200 0.008 0.000 2.051 78 E HA -0.086 4.259 4.350 -0.009 0.000 0.192 78 E C 1.877 178.451 176.600 -0.044 0.000 0.991 78 E CA 1.463 57.854 56.400 -0.015 0.000 0.799 78 E CB 0.015 29.706 29.700 -0.016 0.000 0.748 78 E HN 0.322 nan 8.360 nan 0.000 0.449 79 K N 0.099 120.468 120.400 -0.052 0.000 2.097 79 K HA -0.078 4.237 4.320 -0.009 0.000 0.206 79 K C 2.115 178.637 176.600 -0.130 0.000 1.049 79 K CA 1.039 57.260 56.287 -0.109 0.000 0.933 79 K CB -0.166 32.267 32.500 -0.112 0.000 0.717 79 K HN 0.127 nan 8.250 nan 0.000 0.442 80 I N 0.782 121.326 120.570 -0.043 0.000 2.179 80 I HA -0.304 3.861 4.170 -0.009 0.000 0.242 80 I C 2.668 178.810 176.117 0.042 0.000 1.088 80 I CA 1.153 62.487 61.300 0.056 0.000 1.357 80 I CB -0.154 37.937 38.000 0.152 0.000 1.051 80 I HN 0.182 nan 8.210 nan 0.000 0.409 81 Q N 1.281 121.087 119.800 0.010 0.000 2.046 81 Q HA -0.262 4.073 4.340 -0.009 0.000 0.200 81 Q C 2.025 177.975 176.000 -0.085 0.000 0.975 81 Q CA 2.009 57.809 55.803 -0.004 0.000 0.836 81 Q CB -0.281 28.458 28.738 0.002 0.000 0.896 81 Q HN 0.465 nan 8.270 nan 0.000 0.428 82 E N -0.708 119.416 120.200 -0.126 0.000 2.070 82 E HA -0.276 4.069 4.350 -0.009 0.000 0.197 82 E C 1.739 178.153 176.600 -0.310 0.000 1.004 82 E CA 1.442 57.730 56.400 -0.186 0.000 0.805 82 E CB -0.332 29.258 29.700 -0.184 0.000 0.744 82 E HN 0.445 nan 8.360 nan 0.000 0.451 83 A N 1.461 124.029 122.820 -0.421 0.000 1.902 83 A HA -0.211 4.103 4.320 -0.009 0.000 0.217 83 A C 2.162 179.261 177.584 -0.808 0.000 1.181 83 A CA 1.722 53.314 52.037 -0.740 0.000 0.623 83 A CB -0.572 17.944 19.000 -0.808 0.000 0.818 83 A HN 0.254 nan 8.150 nan 0.000 0.443 84 K N -0.453 119.599 120.400 -0.580 0.000 2.044 84 K HA -0.248 4.066 4.320 -0.009 0.000 0.210 84 K C 1.381 177.943 176.600 -0.062 0.000 1.049 84 K CA 2.014 58.206 56.287 -0.157 0.000 0.927 84 K CB -0.298 32.285 32.500 0.138 0.000 0.713 84 K HN 0.398 nan 8.250 nan 0.000 0.443 85 D N 0.082 120.418 120.400 -0.105 0.000 2.144 85 D HA -0.118 4.517 4.640 -0.009 0.000 0.200 85 D C 1.979 178.228 176.300 -0.086 0.000 0.978 85 D CA 0.857 54.818 54.000 -0.065 0.000 0.833 85 D CB -0.128 40.627 40.800 -0.074 0.000 0.961 85 D HN 0.048 nan 8.370 nan 0.000 0.470 86 V N 0.186 119.974 119.914 -0.211 0.000 2.323 86 V HA -0.228 3.887 4.120 -0.009 0.000 0.244 86 V C 2.062 178.101 176.094 -0.092 0.000 1.041 86 V CA 1.333 63.488 62.300 -0.242 0.000 1.025 86 V CB -0.734 30.809 31.823 -0.467 0.000 0.656 86 V HN 0.258 nan 8.190 nan 0.000 0.451 87 Y N 0.252 120.551 120.300 -0.002 0.000 2.274 87 Y HA -0.220 4.324 4.550 -0.009 0.000 0.290 87 Y C 2.642 178.713 175.900 0.285 0.000 1.145 87 Y CA 1.543 59.773 58.100 0.216 0.000 1.203 87 Y CB -0.107 38.473 38.460 0.200 0.000 0.984 87 Y HN 0.159 nan 8.280 nan 0.000 0.533 88 K N 0.514 121.091 120.400 0.294 0.000 2.063 88 K HA -0.220 4.095 4.320 -0.009 0.000 0.208 88 K C 1.645 178.358 176.600 0.189 0.000 1.048 88 K CA 1.742 58.162 56.287 0.222 0.000 0.928 88 K CB 0.058 32.641 32.500 0.139 0.000 0.713 88 K HN 0.260 nan 8.250 nan 0.000 0.442 89 E N -0.547 119.740 120.200 0.146 0.000 2.122 89 E HA -0.148 4.197 4.350 -0.009 0.000 0.190 89 E C 1.966 178.638 176.600 0.119 0.000 0.977 89 E CA 0.742 57.203 56.400 0.102 0.000 0.820 89 E CB -0.356 29.377 29.700 0.054 0.000 0.770 89 E HN 0.504 nan 8.360 nan 0.000 0.462 90 H N -0.600 118.500 119.070 0.049 0.000 2.321 90 H HA -0.072 4.479 4.556 -0.009 0.000 0.300 90 H C 1.290 176.539 175.328 -0.133 0.000 1.087 90 H CA 1.246 57.262 56.048 -0.054 0.000 1.319 90 H CB 0.002 29.735 29.762 -0.048 0.000 1.379 90 H HN 0.096 nan 8.280 nan 0.000 0.501 91 F N 0.801 120.779 119.950 0.047 0.000 2.797 91 F HA 0.048 4.570 4.527 -0.008 0.000 0.302 91 F C 0.960 176.758 175.800 -0.004 0.000 1.130 91 F CA 0.090 58.076 58.000 -0.024 0.000 1.387 91 F CB 0.333 39.364 39.000 0.053 0.000 1.107 91 F HN 0.088 nan 8.300 nan 0.000 0.577 92 Q N 1.083 120.975 119.800 0.154 0.000 2.461 92 Q HA -0.265 4.069 4.340 -0.009 0.000 0.273 92 Q C -0.923 175.153 176.000 0.128 0.000 1.163 92 Q CA 1.379 57.247 55.803 0.107 0.000 0.929 92 Q CB -1.591 27.180 28.738 0.055 0.000 1.334 92 Q HN 0.532 nan 8.270 nan 0.000 0.499 93 D N -1.246 119.262 120.400 0.179 0.000 2.710 93 D HA 0.241 4.876 4.640 -0.009 0.000 0.276 93 D C -1.637 174.756 176.300 0.155 0.000 1.267 93 D CA -0.519 53.566 54.000 0.143 0.000 0.772 93 D CB 1.011 41.884 40.800 0.121 0.000 1.299 93 D HN -0.074 nan 8.370 nan 0.000 0.421 94 D N 1.110 121.574 120.400 0.108 0.000 2.518 94 D HA 0.297 4.931 4.640 -0.009 0.000 0.230 94 D C -0.006 176.341 176.300 0.079 0.000 1.138 94 D CA -0.090 53.981 54.000 0.120 0.000 0.964 94 D CB 0.766 41.627 40.800 0.103 0.000 1.011 94 D HN 0.033 nan 8.370 nan 0.000 0.517 95 V N 4.265 124.207 119.914 0.047 0.000 3.635 95 V HA 0.302 4.417 4.120 -0.009 0.000 0.266 95 V C 0.287 176.438 176.094 0.096 0.000 1.316 95 V CA -0.333 61.946 62.300 -0.036 0.000 1.060 95 V CB -0.399 31.230 31.823 -0.324 0.000 0.820 95 V HN 0.392 nan 8.190 nan 0.000 0.447 96 F N 2.729 122.675 119.950 -0.007 0.000 2.608 96 F HA 0.122 4.643 4.527 -0.009 0.000 0.380 96 F C 0.829 176.618 175.800 -0.019 0.000 1.083 96 F CA 0.198 58.218 58.000 0.034 0.000 1.266 96 F CB -0.113 39.000 39.000 0.188 0.000 1.076 96 F HN 0.177 nan 8.300 nan 0.000 0.574 97 N N 5.503 123.634 118.700 -0.948 0.000 3.050 97 N HA -0.046 4.689 4.740 -0.009 0.000 0.289 97 N C 1.210 176.031 175.510 -1.149 0.000 1.209 97 N CA -0.030 52.301 53.050 -1.198 0.000 1.154 97 N CB 0.036 37.394 38.487 -1.881 0.000 1.444 97 N HN 0.913 nan 8.380 nan 0.000 0.529 98 E N 2.144 121.828 120.200 -0.861 0.000 2.058 98 E HA -0.234 4.111 4.350 -0.009 0.000 0.194 98 E C 1.258 177.733 176.600 -0.209 0.000 0.997 98 E CA 1.325 57.474 56.400 -0.418 0.000 0.801 98 E CB 0.297 29.955 29.700 -0.070 0.000 0.746 98 E HN 0.502 nan 8.360 nan 0.000 0.450 99 K N -0.383 119.885 120.400 -0.220 0.000 2.032 99 K HA -0.143 4.171 4.320 -0.009 0.000 0.209 99 K C 2.228 178.763 176.600 -0.109 0.000 1.048 99 K CA 1.221 57.436 56.287 -0.120 0.000 0.927 99 K CB -0.420 32.009 32.500 -0.119 0.000 0.712 99 K HN 0.234 nan 8.250 nan 0.000 0.441 100 G N 0.387 108.997 108.800 -0.317 0.000 2.440 100 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.218 100 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.218 100 G C 1.066 175.917 174.900 -0.082 0.000 1.154 100 G CA 0.740 45.669 45.100 -0.285 0.000 0.767 100 G HN 0.374 nan 8.290 nan 0.000 0.552 101 W N 0.464 121.665 121.300 -0.166 0.000 2.476 101 W HA 0.147 4.801 4.660 -0.010 0.000 0.281 101 W C 2.506 179.058 176.519 0.055 0.000 1.230 101 W CA 0.406 57.741 57.345 -0.018 0.000 1.287 101 W CB -0.062 29.334 29.460 -0.106 0.000 1.108 101 W HN 0.157 nan 8.180 nan 0.000 0.567 102 N N -0.660 118.182 118.700 0.237 0.000 2.166 102 N HA -0.267 4.468 4.740 -0.009 0.000 0.186 102 N C 1.498 177.118 175.510 0.183 0.000 1.019 102 N CA 1.464 54.622 53.050 0.180 0.000 0.856 102 N CB -0.548 38.012 38.487 0.121 0.000 0.993 102 N HN 0.110 nan 8.380 nan 0.000 0.426 103 Y N 1.283 121.627 120.300 0.073 0.000 2.165 103 Y HA -0.184 4.361 4.550 -0.009 0.000 0.286 103 Y C 1.763 177.734 175.900 0.118 0.000 1.155 103 Y CA 1.289 59.431 58.100 0.071 0.000 1.164 103 Y CB -0.180 38.320 38.460 0.067 0.000 0.978 103 Y HN 0.034 nan 8.280 nan 0.000 0.513 104 I N -0.262 120.393 120.570 0.141 0.000 2.142 104 I HA -0.279 3.885 4.170 -0.009 0.000 0.240 104 I C 2.424 178.620 176.117 0.132 0.000 1.078 104 I CA 1.298 62.687 61.300 0.148 0.000 1.343 104 I CB -1.666 36.458 38.000 0.206 0.000 1.046 104 I HN 0.359 nan 8.210 nan 0.000 0.405 105 L N 1.094 122.408 121.223 0.152 0.000 2.012 105 L HA -0.197 4.138 4.340 -0.009 0.000 0.210 105 L C 2.474 179.368 176.870 0.039 0.000 1.073 105 L CA 1.907 56.821 54.840 0.122 0.000 0.748 105 L CB -0.631 41.509 42.059 0.135 0.000 0.891 105 L HN 0.225 nan 8.230 nan 0.000 0.431 106 E N -0.919 119.274 120.200 -0.012 0.000 2.046 106 E HA -0.184 4.161 4.350 -0.009 0.000 0.190 106 E C 2.089 178.578 176.600 -0.185 0.000 0.982 106 E CA 0.888 57.246 56.400 -0.069 0.000 0.800 106 E CB -0.079 29.596 29.700 -0.042 0.000 0.756 106 E HN 0.297 nan 8.360 nan 0.000 0.449 107 K N -0.056 120.121 120.400 -0.371 0.000 2.137 107 K HA -0.029 4.285 4.320 -0.009 0.000 0.202 107 K C 0.719 176.905 176.600 -0.689 0.000 1.052 107 K CA 0.917 56.812 56.287 -0.652 0.000 0.961 107 K CB 0.305 32.110 32.500 -1.158 0.000 0.741 107 K HN 0.205 nan 8.250 nan 0.000 0.452 108 Y N 0.207 120.407 120.300 -0.167 0.000 2.706 108 Y HA 0.107 4.652 4.550 -0.008 0.000 0.255 108 Y C -0.273 175.604 175.900 -0.038 0.000 1.163 108 Y CA -0.703 57.335 58.100 -0.102 0.000 1.174 108 Y CB 0.584 39.003 38.460 -0.067 0.000 1.200 108 Y HN 0.090 nan 8.280 nan 0.000 0.544 109 D N 1.178 121.617 120.400 0.066 0.000 2.701 109 D HA -0.213 4.422 4.640 -0.009 0.000 0.235 109 D C 1.335 177.800 176.300 0.276 0.000 1.155 109 D CA 1.602 55.669 54.000 0.111 0.000 0.649 109 D CB -1.044 39.776 40.800 0.034 0.000 1.050 109 D HN 0.756 nan 8.370 nan 0.000 0.425 110 G N -0.558 108.393 108.800 0.252 0.000 2.155 110 G HA2 -0.353 3.601 3.960 -0.009 0.000 0.257 110 G HA3 -0.353 3.601 3.960 -0.009 0.000 0.257 110 G C 0.130 175.190 174.900 0.267 0.000 0.983 110 G CA 0.484 45.735 45.100 0.253 0.000 0.676 110 G HN 0.688 nan 8.290 nan 0.000 0.528 111 H N -0.506 118.642 119.070 0.130 0.000 2.502 111 H HA 0.586 5.137 4.556 -0.008 0.000 0.327 111 H C 1.010 176.365 175.328 0.045 0.000 1.099 111 H CA -0.595 55.508 56.048 0.092 0.000 1.323 111 H CB 0.855 30.646 29.762 0.047 0.000 1.450 111 H HN 0.221 nan 8.280 nan 0.000 0.502 112 L N 5.384 126.698 121.223 0.152 0.000 2.418 112 L HA 0.192 4.527 4.340 -0.009 0.000 0.274 112 L C -1.836 174.992 176.870 -0.070 0.000 1.135 112 L CA -1.789 53.089 54.840 0.065 0.000 0.870 112 L CB 0.499 42.660 42.059 0.170 0.000 1.154 112 L HN 0.497 nan 8.230 nan 0.000 0.462 113 P HA 0.274 nan 4.420 nan 0.000 0.225 113 P C -0.715 176.476 177.300 -0.181 0.000 1.813 113 P CA 0.019 62.872 63.100 -0.411 0.000 1.013 113 P CB 0.070 31.380 31.700 -0.650 0.000 1.961 114 I N 0.568 121.128 120.570 -0.017 0.000 2.647 114 I HA 0.369 4.534 4.170 -0.009 0.000 0.295 114 I C -0.157 176.073 176.117 0.188 0.000 1.078 114 I CA -1.208 60.145 61.300 0.089 0.000 1.048 114 I CB 2.662 40.739 38.000 0.129 0.000 1.239 114 I HN -0.004 nan 8.210 nan 0.000 0.421 115 E N 6.342 126.637 120.200 0.159 0.000 2.187 115 E HA 0.652 4.996 4.350 -0.009 0.000 0.268 115 E C -1.550 175.168 176.600 0.196 0.000 0.896 115 E CA -0.522 55.990 56.400 0.187 0.000 0.766 115 E CB 1.460 31.233 29.700 0.122 0.000 1.142 115 E HN 0.464 nan 8.360 nan 0.000 0.408 116 I N 3.876 124.587 120.570 0.234 0.000 2.465 116 I HA 0.369 4.534 4.170 -0.009 0.000 0.291 116 I C -0.362 175.857 176.117 0.171 0.000 1.014 116 I CA -0.873 60.537 61.300 0.183 0.000 1.093 116 I CB 1.846 39.913 38.000 0.112 0.000 1.267 116 I HN 0.291 nan 8.210 nan 0.000 0.431 117 K N 4.759 125.255 120.400 0.160 0.000 2.207 117 K HA 0.893 5.208 4.320 -0.009 0.000 0.255 117 K C -0.908 175.776 176.600 0.141 0.000 0.941 117 K CA -0.696 55.672 56.287 0.135 0.000 0.825 117 K CB 2.662 35.223 32.500 0.102 0.000 1.119 117 K HN 0.724 nan 8.250 nan 0.000 0.430 118 A N 1.492 124.366 122.820 0.089 0.000 2.574 118 A HA 0.354 4.669 4.320 -0.009 0.000 0.297 118 A C -1.124 176.376 177.584 -0.139 0.000 1.062 118 A CA -0.710 51.328 52.037 0.003 0.000 0.686 118 A CB 1.499 20.561 19.000 0.103 0.000 1.285 118 A HN 0.471 nan 8.150 nan 0.000 0.403 119 V N 2.560 122.241 119.914 -0.388 0.000 2.872 119 V HA 0.292 4.406 4.120 -0.009 0.000 0.307 119 V C -2.075 173.761 176.094 -0.430 0.000 1.072 119 V CA -1.113 60.907 62.300 -0.466 0.000 1.148 119 V CB 0.854 32.386 31.823 -0.485 0.000 0.954 119 V HN 0.788 nan 8.190 nan 0.000 0.490 120 P HA 0.075 nan 4.420 nan 0.000 0.266 120 P C -0.532 176.526 177.300 -0.403 0.000 1.195 120 P CA 0.203 62.868 63.100 -0.725 0.000 0.768 120 P CB 0.282 31.374 31.700 -1.012 0.000 0.838 121 E N 1.314 121.259 120.200 -0.426 0.000 2.392 121 E HA 0.246 4.591 4.350 -0.009 0.000 0.264 121 E C 1.256 177.887 176.600 0.052 0.000 1.024 121 E CA 0.763 57.194 56.400 0.051 0.000 0.903 121 E CB 0.092 29.873 29.700 0.135 0.000 0.963 121 E HN 0.772 nan 8.360 nan 0.000 0.432 122 G N 2.899 111.794 108.800 0.158 0.000 2.241 122 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.244 122 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.244 122 G C 0.073 175.087 174.900 0.189 0.000 0.998 122 G CA -0.349 44.802 45.100 0.085 0.000 0.621 122 G HN 0.460 nan 8.290 nan 0.000 0.519 123 F N 1.350 121.316 119.950 0.027 0.000 2.608 123 F HA 0.407 4.928 4.527 -0.009 0.000 0.380 123 F C 1.046 176.850 175.800 0.005 0.000 1.083 123 F CA -0.096 57.914 58.000 0.016 0.000 1.266 123 F CB 1.093 40.084 39.000 -0.015 0.000 1.076 123 F HN 0.017 nan 8.300 nan 0.000 0.574 124 V N 6.572 126.474 119.914 -0.019 0.000 2.333 124 V HA 0.350 4.464 4.120 -0.009 0.000 0.274 124 V C 0.121 176.147 176.094 -0.113 0.000 1.028 124 V CA -0.555 61.730 62.300 -0.023 0.000 0.851 124 V CB 0.879 32.685 31.823 -0.029 0.000 1.000 124 V HN 0.358 nan 8.190 nan 0.000 0.456 125 I N 6.224 126.716 120.570 -0.129 0.000 2.545 125 I HA 0.467 4.631 4.170 -0.009 0.000 0.292 125 I C -2.636 173.421 176.117 -0.099 0.000 1.040 125 I CA -2.411 58.701 61.300 -0.314 0.000 1.068 125 I CB 2.311 40.069 38.000 -0.402 0.000 1.251 125 I HN 0.339 nan 8.210 nan 0.000 0.424 126 P HA 0.103 nan 4.420 nan 0.000 0.267 126 P C -0.084 177.231 177.300 0.024 0.000 1.200 126 P CA -0.301 62.819 63.100 0.032 0.000 0.772 126 P CB 0.431 32.181 31.700 0.083 0.000 0.855 127 R N 1.698 122.226 120.500 0.046 0.000 2.758 127 R HA 0.167 4.502 4.340 -0.009 0.000 0.263 127 R C 1.500 177.819 176.300 0.031 0.000 1.010 127 R CA 1.249 57.376 56.100 0.044 0.000 1.114 127 R CB -1.036 29.295 30.300 0.053 0.000 0.985 127 R HN 0.924 nan 8.270 nan 0.000 0.439 128 G N 1.213 110.027 108.800 0.024 0.000 2.148 128 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.254 128 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.254 128 G C -0.106 174.803 174.900 0.015 0.000 0.981 128 G CA 0.420 45.533 45.100 0.021 0.000 0.670 128 G HN 0.641 nan 8.290 nan 0.000 0.528 129 N N -1.063 117.644 118.700 0.011 0.000 2.417 129 N HA 0.525 5.259 4.740 -0.009 0.000 0.300 129 N C 0.062 175.575 175.510 0.005 0.000 1.102 129 N CA -0.464 52.584 53.050 -0.004 0.000 0.886 129 N CB 2.552 41.023 38.487 -0.026 0.000 1.203 129 N HN 0.190 nan 8.380 nan 0.000 0.496 130 V N 3.421 123.327 119.914 -0.013 0.000 2.585 130 V HA 0.049 4.164 4.120 -0.009 0.000 0.296 130 V C 0.469 176.547 176.094 -0.026 0.000 1.035 130 V CA 0.686 62.995 62.300 0.016 0.000 1.084 130 V CB -0.094 31.705 31.823 -0.041 0.000 0.953 130 V HN 0.640 nan 8.190 nan 0.000 0.483 131 L N 6.660 127.884 121.223 0.001 0.000 2.547 131 L HA 0.432 4.767 4.340 -0.009 0.000 0.218 131 L C 0.100 176.896 176.870 -0.124 0.000 1.048 131 L CA 0.186 54.947 54.840 -0.130 0.000 0.859 131 L CB 0.161 42.267 42.059 0.078 0.000 1.128 131 L HN 0.738 nan 8.230 nan 0.000 0.483 132 F N -1.322 118.640 119.950 0.021 0.000 2.668 132 F HA 0.688 5.210 4.527 -0.009 0.000 0.309 132 F C -0.673 175.172 175.800 0.075 0.000 1.117 132 F CA -1.000 57.010 58.000 0.017 0.000 0.951 132 F CB 1.140 40.167 39.000 0.045 0.000 1.323 132 F HN -0.179 nan 8.300 nan 0.000 0.451 133 T N -0.186 114.511 114.554 0.238 0.000 2.907 133 T HA 0.844 5.189 4.350 -0.009 0.000 0.292 133 T C -1.488 173.262 174.700 0.082 0.000 1.043 133 T CA -0.837 61.261 62.100 -0.004 0.000 1.003 133 T CB 1.677 70.439 68.868 -0.178 0.000 1.084 133 T HN 0.823 nan 8.240 nan 0.000 0.483 134 V N 2.303 122.176 119.914 -0.069 0.000 2.638 134 V HA 0.775 4.890 4.120 -0.009 0.000 0.306 134 V C -0.552 175.521 176.094 -0.035 0.000 1.052 134 V CA -0.803 61.539 62.300 0.070 0.000 0.885 134 V CB 1.443 33.449 31.823 0.305 0.000 0.999 134 V HN 1.186 nan 8.190 nan 0.000 0.424 135 E N 3.404 123.644 120.200 0.067 0.000 2.372 135 E HA 0.390 4.735 4.350 -0.009 0.000 0.279 135 E C -1.446 175.206 176.600 0.087 0.000 0.946 135 E CA -0.950 55.521 56.400 0.118 0.000 0.769 135 E CB 2.011 31.871 29.700 0.266 0.000 1.230 135 E HN 0.650 nan 8.360 nan 0.000 0.442 136 N N 1.530 120.258 118.700 0.046 0.000 2.525 136 N HA 0.011 4.746 4.740 -0.009 0.000 0.271 136 N C 0.449 175.964 175.510 0.008 0.000 1.194 136 N CA 0.286 53.320 53.050 -0.027 0.000 0.964 136 N CB 1.389 39.812 38.487 -0.107 0.000 1.126 136 N HN 0.681 nan 8.380 nan 0.000 0.452 137 T N -3.661 110.874 114.554 -0.032 0.000 3.054 137 T HA 0.091 4.435 4.350 -0.009 0.000 0.255 137 T C -0.185 174.523 174.700 0.014 0.000 1.035 137 T CA -0.255 61.842 62.100 -0.005 0.000 0.941 137 T CB 0.038 68.888 68.868 -0.030 0.000 1.026 137 T HN 0.553 nan 8.240 nan 0.000 0.533 138 D N 1.130 121.536 120.400 0.010 0.000 2.649 138 D HA 0.369 5.004 4.640 -0.009 0.000 0.249 138 D C -2.256 174.095 176.300 0.085 0.000 1.112 138 D CA -2.287 51.776 54.000 0.105 0.000 0.850 138 D CB 2.845 43.776 40.800 0.218 0.000 1.399 138 D HN -0.208 nan 8.370 nan 0.000 0.503 139 P HA -0.081 nan 4.420 nan 0.000 0.218 139 P C 0.972 178.346 177.300 0.124 0.000 1.149 139 P CA 0.784 63.932 63.100 0.081 0.000 0.817 139 P CB 0.519 32.251 31.700 0.053 0.000 0.785 140 E N -1.095 119.166 120.200 0.101 0.000 2.204 140 E HA -0.102 4.243 4.350 -0.009 0.000 0.195 140 E C 0.674 177.351 176.600 0.128 0.000 0.990 140 E CA 0.852 57.295 56.400 0.071 0.000 0.821 140 E CB -0.581 28.963 29.700 -0.260 0.000 0.750 140 E HN 0.264 nan 8.360 nan 0.000 0.477 141 C N 1.683 120.947 119.300 -0.059 0.000 2.395 141 C HA 0.167 4.622 4.460 -0.009 0.000 0.315 141 C C 1.729 176.315 174.990 -0.673 0.000 1.399 141 C CA -1.070 57.589 59.018 -0.598 0.000 1.788 141 C CB -2.302 25.128 27.740 -0.516 0.000 2.564 141 C HN 0.447 nan 8.230 nan 0.000 0.552 142 Y N -0.179 119.907 120.300 -0.356 0.000 2.274 142 Y HA -0.142 4.402 4.550 -0.009 0.000 0.290 142 Y C 2.158 177.897 175.900 -0.269 0.000 1.145 142 Y CA 1.263 59.212 58.100 -0.252 0.000 1.203 142 Y CB -0.731 37.642 38.460 -0.145 0.000 0.984 142 Y HN 0.623 nan 8.280 nan 0.000 0.533 143 W N 0.544 121.229 121.300 -1.024 0.000 2.800 143 W HA 0.083 4.737 4.660 -0.009 0.000 0.249 143 W C 1.363 177.801 176.519 -0.135 0.000 1.294 143 W CA 0.071 57.093 57.345 -0.538 0.000 1.402 143 W CB -0.835 28.291 29.460 -0.557 0.000 1.126 143 W HN 0.246 nan 8.180 nan 0.000 0.652 144 L N 1.524 122.190 121.223 -0.929 0.000 2.240 144 L HA -0.104 4.231 4.340 -0.009 0.000 0.211 144 L C 2.375 179.168 176.870 -0.129 0.000 1.106 144 L CA 1.471 55.847 54.840 -0.772 0.000 0.793 144 L CB -0.525 40.825 42.059 -1.181 0.000 0.927 144 L HN -0.133 nan 8.230 nan 0.000 0.446 145 T N -0.050 114.459 114.554 -0.075 0.000 2.635 145 T HA -0.236 4.109 4.350 -0.009 0.000 0.267 145 T C 1.514 176.391 174.700 0.295 0.000 1.040 145 T CA 1.892 64.065 62.100 0.121 0.000 1.156 145 T CB -0.267 68.672 68.868 0.118 0.000 0.863 145 T HN 0.454 nan 8.240 nan 0.000 0.430 146 N N -0.436 118.466 118.700 0.336 0.000 2.412 146 N HA -0.009 4.726 4.740 -0.009 0.000 0.184 146 N C 1.495 177.199 175.510 0.324 0.000 1.101 146 N CA -0.100 53.183 53.050 0.389 0.000 0.881 146 N CB 0.076 38.844 38.487 0.468 0.000 0.969 146 N HN 0.477 nan 8.380 nan 0.000 0.459 147 W N 2.934 124.368 121.300 0.224 0.000 2.338 147 W HA -0.103 4.554 4.660 -0.005 0.000 0.304 147 W C 1.512 178.129 176.519 0.164 0.000 1.212 147 W CA 1.013 58.514 57.345 0.260 0.000 1.264 147 W CB -0.010 29.702 29.460 0.420 0.000 1.142 147 W HN -0.005 nan 8.180 nan 0.000 0.512 148 I N -0.806 119.984 120.570 0.367 0.000 3.749 148 I HA 0.063 4.228 4.170 -0.009 0.000 0.314 148 I C 1.719 177.774 176.117 -0.104 0.000 1.278 148 I CA 0.595 62.002 61.300 0.178 0.000 1.158 148 I CB -0.646 37.455 38.000 0.169 0.000 1.018 148 I HN -0.018 nan 8.210 nan 0.000 0.435 149 E N 2.133 122.171 120.200 -0.271 0.000 2.038 149 E HA -0.214 4.131 4.350 -0.009 0.000 0.195 149 E C 1.771 178.167 176.600 -0.339 0.000 1.000 149 E CA 2.595 58.544 56.400 -0.752 0.000 0.803 149 E CB -0.027 29.315 29.700 -0.597 0.000 0.750 149 E HN 0.557 nan 8.360 nan 0.000 0.448 150 T N 2.087 116.560 114.554 -0.136 0.000 2.684 150 T HA -0.179 4.166 4.350 -0.009 0.000 0.267 150 T C 1.894 176.591 174.700 -0.005 0.000 1.036 150 T CA 1.240 63.320 62.100 -0.033 0.000 1.148 150 T CB -0.259 68.597 68.868 -0.021 0.000 0.863 150 T HN 0.224 nan 8.240 nan 0.000 0.436 151 I N 0.909 121.464 120.570 -0.026 0.000 2.179 151 I HA -0.087 4.078 4.170 -0.009 0.000 0.242 151 I C 2.155 178.258 176.117 -0.024 0.000 1.088 151 I CA 1.483 62.762 61.300 -0.035 0.000 1.357 151 I CB -0.473 37.507 38.000 -0.034 0.000 1.051 151 I HN 0.282 nan 8.210 nan 0.000 0.409 152 L N -0.275 120.925 121.223 -0.038 0.000 2.141 152 L HA -0.159 4.176 4.340 -0.009 0.000 0.209 152 L C 2.452 179.397 176.870 0.126 0.000 1.094 152 L CA 0.579 55.415 54.840 -0.007 0.000 0.763 152 L CB -0.451 41.633 42.059 0.043 0.000 0.908 152 L HN 0.038 nan 8.230 nan 0.000 0.437 153 V N -0.555 119.468 119.914 0.182 0.000 2.667 153 V HA -0.244 3.871 4.120 -0.009 0.000 0.252 153 V C 2.230 178.607 176.094 0.472 0.000 1.065 153 V CA 1.256 63.802 62.300 0.409 0.000 1.083 153 V CB -0.439 31.584 31.823 0.333 0.000 0.692 153 V HN 0.504 nan 8.190 nan 0.000 0.468 154 Q N -0.247 119.728 119.800 0.291 0.000 2.515 154 Q HA -0.173 4.162 4.340 -0.009 0.000 0.215 154 Q C 2.320 178.304 176.000 -0.027 0.000 0.983 154 Q CA 1.267 57.178 55.803 0.179 0.000 0.905 154 Q CB -0.257 28.525 28.738 0.073 0.000 0.961 154 Q HN 0.598 nan 8.270 nan 0.000 0.503 155 S N 0.888 116.605 115.700 0.029 0.000 2.402 155 S HA -0.178 4.287 4.470 -0.009 0.000 0.233 155 S C 1.298 175.914 174.600 0.025 0.000 1.030 155 S CA 1.213 59.365 58.200 -0.080 0.000 1.003 155 S CB -0.474 62.613 63.200 -0.188 0.000 0.813 155 S HN 0.710 nan 8.310 nan 0.000 0.477 156 W N 0.934 122.375 121.300 0.235 0.000 2.321 156 W HA -0.284 4.373 4.660 -0.004 0.000 0.285 156 W C 1.819 178.450 176.519 0.186 0.000 1.213 156 W CA 1.191 58.706 57.345 0.283 0.000 1.205 156 W CB -0.956 28.668 29.460 0.273 0.000 1.134 156 W HN 0.410 nan 8.180 nan 0.000 0.549 157 Y N 3.769 123.494 120.300 -0.958 0.000 2.177 157 Y HA 0.008 4.553 4.550 -0.009 0.000 0.291 157 Y C -0.135 175.487 175.900 -0.465 0.000 1.117 157 Y CA 1.550 58.923 58.100 -1.211 0.000 1.114 157 Y CB -1.818 35.757 38.460 -1.474 0.000 1.017 157 Y HN -0.283 nan 8.280 nan 0.000 0.505 158 P HA -0.189 nan 4.420 nan 0.000 0.218 158 P C 1.712 178.916 177.300 -0.159 0.000 1.148 158 P CA 1.936 64.821 63.100 -0.357 0.000 0.822 158 P CB -0.116 31.393 31.700 -0.318 0.000 0.784 159 I N -0.514 119.982 120.570 -0.124 0.000 2.252 159 I HA -0.185 3.980 4.170 -0.009 0.000 0.245 159 I C 2.262 178.399 176.117 0.033 0.000 1.102 159 I CA 1.668 62.977 61.300 0.015 0.000 1.385 159 I CB -0.964 37.114 38.000 0.129 0.000 1.064 159 I HN -0.016 nan 8.210 nan 0.000 0.414 160 T N 0.171 114.733 114.554 0.014 0.000 2.812 160 T HA -0.083 4.262 4.350 -0.009 0.000 0.264 160 T C 2.002 176.673 174.700 -0.048 0.000 1.042 160 T CA 1.010 63.135 62.100 0.041 0.000 1.140 160 T CB -0.156 68.843 68.868 0.217 0.000 0.870 160 T HN 0.079 nan 8.240 nan 0.000 0.445 161 V N 1.894 121.681 119.914 -0.212 0.000 2.295 161 V HA -0.169 3.946 4.120 -0.009 0.000 0.246 161 V C 2.917 178.977 176.094 -0.057 0.000 1.049 161 V CA 1.751 63.933 62.300 -0.197 0.000 1.024 161 V CB -1.229 30.341 31.823 -0.420 0.000 0.648 161 V HN 0.516 nan 8.190 nan 0.000 0.447 162 A N -0.317 122.469 122.820 -0.056 0.000 1.902 162 A HA -0.223 4.092 4.320 -0.009 0.000 0.217 162 A C 2.402 180.000 177.584 0.023 0.000 1.181 162 A CA 2.551 54.571 52.037 -0.029 0.000 0.623 162 A CB -0.953 18.022 19.000 -0.042 0.000 0.818 162 A HN 0.507 nan 8.150 nan 0.000 0.443 163 T N -0.073 114.516 114.554 0.059 0.000 2.737 163 T HA -0.135 4.210 4.350 -0.009 0.000 0.265 163 T C 1.962 176.771 174.700 0.183 0.000 1.038 163 T CA 1.649 63.820 62.100 0.119 0.000 1.144 163 T CB -0.418 68.537 68.868 0.144 0.000 0.866 163 T HN 0.664 nan 8.240 nan 0.000 0.434 164 N N 0.735 119.547 118.700 0.187 0.000 2.188 164 N HA -0.083 4.652 4.740 -0.009 0.000 0.184 164 N C 2.007 177.632 175.510 0.191 0.000 1.018 164 N CA 1.471 54.682 53.050 0.268 0.000 0.858 164 N CB -0.335 38.268 38.487 0.193 0.000 0.989 164 N HN 0.216 nan 8.380 nan 0.000 0.426 165 S N -0.108 115.694 115.700 0.169 0.000 2.368 165 S HA -0.116 4.349 4.470 -0.009 0.000 0.225 165 S C 2.025 176.784 174.600 0.265 0.000 1.030 165 S CA 1.051 59.404 58.200 0.256 0.000 0.999 165 S CB -0.349 63.055 63.200 0.339 0.000 0.844 165 S HN 0.405 nan 8.310 nan 0.000 0.459 166 R N 0.557 121.135 120.500 0.130 0.000 2.073 166 R HA -0.068 4.267 4.340 -0.009 0.000 0.234 166 R C 2.223 178.554 176.300 0.053 0.000 1.134 166 R CA 1.702 57.825 56.100 0.038 0.000 0.952 166 R CB -0.288 30.007 30.300 -0.008 0.000 0.850 166 R HN 0.338 nan 8.270 nan 0.000 0.433 167 E N 0.711 120.954 120.200 0.073 0.000 2.130 167 E HA -0.248 4.097 4.350 -0.009 0.000 0.196 167 E C 1.985 178.604 176.600 0.032 0.000 0.998 167 E CA 1.437 57.852 56.400 0.025 0.000 0.806 167 E CB -0.125 29.566 29.700 -0.015 0.000 0.738 167 E HN 0.546 nan 8.360 nan 0.000 0.459 168 Q N 0.077 119.929 119.800 0.086 0.000 2.172 168 Q HA -0.075 4.260 4.340 -0.009 0.000 0.200 168 Q C 2.173 178.267 176.000 0.156 0.000 0.964 168 Q CA 0.905 56.755 55.803 0.079 0.000 0.855 168 Q CB -0.032 28.746 28.738 0.066 0.000 0.918 168 Q HN 0.107 nan 8.270 nan 0.000 0.444 169 K N 1.066 121.619 120.400 0.255 0.000 2.147 169 K HA -0.152 4.163 4.320 -0.009 0.000 0.205 169 K C 1.774 178.410 176.600 0.061 0.000 1.049 169 K CA 1.032 57.438 56.287 0.198 0.000 0.936 169 K CB 0.187 32.610 32.500 -0.127 0.000 0.722 169 K HN 0.021 nan 8.250 nan 0.000 0.446 170 K N 0.407 120.826 120.400 0.031 0.000 2.026 170 K HA -0.131 4.184 4.320 -0.009 0.000 0.208 170 K C 2.080 178.707 176.600 0.046 0.000 1.048 170 K CA 1.652 57.946 56.287 0.013 0.000 0.929 170 K CB -0.169 32.328 32.500 -0.005 0.000 0.713 170 K HN 0.140 nan 8.250 nan 0.000 0.439 171 I N 1.173 121.780 120.570 0.063 0.000 2.179 171 I HA -0.308 3.856 4.170 -0.009 0.000 0.242 171 I C 2.239 178.465 176.117 0.183 0.000 1.088 171 I CA 1.256 62.628 61.300 0.121 0.000 1.357 171 I CB -0.273 37.746 38.000 0.032 0.000 1.051 171 I HN 0.100 nan 8.210 nan 0.000 0.409 172 L N 0.362 121.656 121.223 0.119 0.000 2.017 172 L HA -0.213 4.122 4.340 -0.009 0.000 0.208 172 L C 2.852 179.811 176.870 0.148 0.000 1.073 172 L CA 1.425 56.353 54.840 0.147 0.000 0.745 172 L CB -0.733 41.433 42.059 0.179 0.000 0.894 172 L HN 0.255 nan 8.230 nan 0.000 0.432 173 A N 0.025 122.903 122.820 0.097 0.000 1.865 173 A HA -0.290 4.025 4.320 -0.009 0.000 0.217 173 A C 2.396 180.000 177.584 0.033 0.000 1.191 173 A CA 2.167 54.232 52.037 0.047 0.000 0.623 173 A CB -0.583 18.418 19.000 0.002 0.000 0.826 173 A HN 0.344 nan 8.150 nan 0.000 0.444 174 K N -1.641 118.778 120.400 0.032 0.000 2.020 174 K HA -0.232 4.083 4.320 -0.009 0.000 0.212 174 K C 1.861 178.389 176.600 -0.121 0.000 1.050 174 K CA 2.228 58.478 56.287 -0.062 0.000 0.929 174 K CB -0.370 32.074 32.500 -0.094 0.000 0.714 174 K HN 0.568 nan 8.250 nan 0.000 0.443 175 Y N 0.171 120.456 120.300 -0.026 0.000 2.337 175 Y HA -0.110 4.435 4.550 -0.009 0.000 0.293 175 Y C 2.040 177.902 175.900 -0.064 0.000 1.123 175 Y CA 0.527 58.600 58.100 -0.044 0.000 1.201 175 Y CB -0.098 38.350 38.460 -0.020 0.000 1.011 175 Y HN 0.088 nan 8.280 nan 0.000 0.545 176 L N -0.060 121.233 121.223 0.117 0.000 2.017 176 L HA -0.202 4.133 4.340 -0.009 0.000 0.208 176 L C 2.206 179.073 176.870 -0.005 0.000 1.073 176 L CA 1.537 56.409 54.840 0.053 0.000 0.745 176 L CB -0.855 41.247 42.059 0.072 0.000 0.894 176 L HN 0.285 nan 8.230 nan 0.000 0.432 177 L N -0.926 120.288 121.223 -0.015 0.000 2.079 177 L HA -0.252 4.083 4.340 -0.009 0.000 0.210 177 L C 2.483 179.316 176.870 -0.061 0.000 1.081 177 L CA 1.752 56.571 54.840 -0.035 0.000 0.752 177 L CB -0.184 41.851 42.059 -0.040 0.000 0.896 177 L HN 0.475 nan 8.230 nan 0.000 0.433 178 E N -1.118 119.019 120.200 -0.105 0.000 2.112 178 E HA -0.173 4.172 4.350 -0.009 0.000 0.190 178 E C 1.900 178.382 176.600 -0.198 0.000 0.979 178 E CA 1.538 57.858 56.400 -0.135 0.000 0.814 178 E CB 0.224 29.805 29.700 -0.198 0.000 0.762 178 E HN 0.609 nan 8.360 nan 0.000 0.460 179 T N -1.822 112.540 114.554 -0.320 0.000 3.044 179 T HA 0.035 4.380 4.350 -0.009 0.000 0.255 179 T C 1.177 175.775 174.700 -0.171 0.000 1.073 179 T CA 0.322 62.047 62.100 -0.626 0.000 1.125 179 T CB 0.223 68.660 68.868 -0.717 0.000 0.908 179 T HN 0.073 nan 8.240 nan 0.000 0.480 180 S N -0.265 115.393 115.700 -0.071 0.000 2.759 180 S HA 0.675 5.140 4.470 -0.009 0.000 0.310 180 S C 1.386 175.989 174.600 0.004 0.000 1.123 180 S CA -0.320 57.882 58.200 0.002 0.000 0.959 180 S CB 1.140 64.346 63.200 0.010 0.000 1.172 180 S HN 0.240 nan 8.310 nan 0.000 0.539 181 G N 0.254 109.063 108.800 0.015 0.000 2.848 181 G HA2 0.245 4.200 3.960 -0.009 0.000 0.208 181 G HA3 0.245 4.200 3.960 -0.009 0.000 0.208 181 G C 0.219 175.119 174.900 0.001 0.000 1.152 181 G CA 0.441 45.547 45.100 0.010 0.000 0.789 181 G HN 1.050 nan 8.290 nan 0.000 0.531 182 N N -2.496 116.204 118.700 -0.000 0.000 3.517 182 N HA 0.333 5.068 4.740 -0.009 0.000 0.329 182 N C -0.397 175.114 175.510 0.003 0.000 1.569 182 N CA -0.817 52.233 53.050 -0.000 0.000 0.852 182 N CB 0.347 38.836 38.487 0.004 0.000 1.955 182 N HN -0.235 nan 8.380 nan 0.000 0.555 183 L N 0.034 121.260 121.223 0.005 0.000 3.014 183 L HA 0.419 4.754 4.340 -0.009 0.000 0.263 183 L C -0.855 176.029 176.870 0.024 0.000 1.207 183 L CA -0.208 54.638 54.840 0.011 0.000 1.017 183 L CB -1.319 40.737 42.059 -0.005 0.000 1.360 183 L HN 0.583 nan 8.230 nan 0.000 0.560 184 D N 1.381 121.797 120.400 0.026 0.000 2.472 184 D HA 0.328 4.962 4.640 -0.009 0.000 0.248 184 D C 1.483 177.820 176.300 0.061 0.000 1.174 184 D CA 1.277 55.299 54.000 0.036 0.000 0.883 184 D CB 0.802 41.617 40.800 0.025 0.000 1.149 184 D HN 0.392 nan 8.370 nan 0.000 0.488 185 G N 2.196 111.053 108.800 0.094 0.000 2.143 185 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.249 185 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.249 185 G C 0.940 175.950 174.900 0.184 0.000 0.981 185 G CA 0.253 45.450 45.100 0.161 0.000 0.665 185 G HN 0.539 nan 8.290 nan 0.000 0.528 186 L N 0.787 122.082 121.223 0.120 0.000 1.989 186 L HA -0.071 4.264 4.340 -0.009 0.000 0.211 186 L C 2.882 179.847 176.870 0.158 0.000 1.071 186 L CA 2.807 57.718 54.840 0.119 0.000 0.749 186 L CB -0.336 41.739 42.059 0.026 0.000 0.890 186 L HN 0.721 nan 8.230 nan 0.000 0.431 187 E N -1.631 118.574 120.200 0.010 0.000 2.510 187 E HA -0.246 4.099 4.350 -0.009 0.000 0.202 187 E C 0.709 177.262 176.600 -0.080 0.000 1.072 187 E CA 1.074 57.397 56.400 -0.128 0.000 0.883 187 E CB -0.282 29.238 29.700 -0.301 0.000 0.818 187 E HN 0.618 nan 8.360 nan 0.000 0.548 188 Y N -0.013 120.449 120.300 0.270 0.000 2.660 188 Y HA 0.293 4.838 4.550 -0.009 0.000 0.254 188 Y C 1.307 177.335 175.900 0.214 0.000 1.176 188 Y CA -0.550 57.696 58.100 0.243 0.000 1.195 188 Y CB 0.833 39.383 38.460 0.150 0.000 1.190 188 Y HN -0.103 nan 8.280 nan 0.000 0.535 189 K N 0.205 120.817 120.400 0.354 0.000 2.379 189 K HA 0.257 4.572 4.320 -0.009 0.000 0.194 189 K C -0.013 176.659 176.600 0.120 0.000 1.031 189 K CA 0.447 56.886 56.287 0.254 0.000 1.037 189 K CB 0.948 33.633 32.500 0.309 0.000 0.824 189 K HN 0.225 nan 8.250 nan 0.000 0.516 190 L N 1.642 122.740 121.223 -0.209 0.000 2.388 190 L HA 0.237 4.572 4.340 -0.009 0.000 0.267 190 L C -1.135 175.573 176.870 -0.270 0.000 0.995 190 L CA -0.612 53.968 54.840 -0.435 0.000 0.864 190 L CB 1.172 42.642 42.059 -0.981 0.000 1.216 190 L HN 0.074 nan 8.230 nan 0.000 0.430 191 H N 2.489 121.423 119.070 -0.228 0.000 2.527 191 H HA 0.138 4.688 4.556 -0.009 0.000 0.321 191 H C -0.365 174.829 175.328 -0.224 0.000 1.087 191 H CA -0.154 55.838 56.048 -0.094 0.000 1.337 191 H CB 1.245 31.045 29.762 0.063 0.000 1.440 191 H HN 0.417 nan 8.280 nan 0.000 0.490 192 D N 4.649 124.892 120.400 -0.262 0.000 2.346 192 D HA -0.049 4.586 4.640 -0.009 0.000 0.260 192 D C -0.152 176.344 176.300 0.326 0.000 1.252 192 D CA 0.404 54.307 54.000 -0.161 0.000 0.895 192 D CB -0.074 40.597 40.800 -0.215 0.000 1.097 192 D HN 0.616 nan 8.370 nan 0.000 0.489 193 F N 1.293 121.238 119.950 -0.007 0.000 2.653 193 F HA 0.218 4.739 4.527 -0.009 0.000 0.304 193 F C 2.092 177.926 175.800 0.057 0.000 1.092 193 F CA -0.648 57.389 58.000 0.062 0.000 1.279 193 F CB 1.155 40.187 39.000 0.053 0.000 1.044 193 F HN 0.473 nan 8.300 nan 0.000 0.564 194 G N -0.891 108.030 108.800 0.200 0.000 3.141 194 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.218 194 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.218 194 G C 1.057 176.064 174.900 0.179 0.000 1.170 194 G CA -0.013 45.174 45.100 0.144 0.000 0.769 194 G HN 0.248 nan 8.290 nan 0.000 0.546 195 Y N 2.689 123.021 120.300 0.053 0.000 2.097 195 Y HA -0.226 4.319 4.550 -0.009 0.000 0.282 195 Y C 2.803 178.720 175.900 0.027 0.000 1.152 195 Y CA 1.783 59.903 58.100 0.033 0.000 1.136 195 Y CB -0.176 38.298 38.460 0.024 0.000 0.975 195 Y HN 0.402 nan 8.280 nan 0.000 0.498 196 R N -0.680 119.938 120.500 0.198 0.000 2.280 196 R HA 0.046 4.381 4.340 -0.009 0.000 0.207 196 R C 1.887 178.242 176.300 0.093 0.000 1.043 196 R CA 1.221 57.371 56.100 0.083 0.000 1.006 196 R CB -0.831 29.484 30.300 0.025 0.000 0.885 196 R HN 0.348 nan 8.270 nan 0.000 0.467 197 G N 1.566 110.436 108.800 0.116 0.000 3.042 197 G HA2 0.156 4.111 3.960 -0.009 0.000 0.212 197 G HA3 0.156 4.111 3.960 -0.009 0.000 0.212 197 G C 0.576 175.527 174.900 0.085 0.000 1.166 197 G CA 0.271 45.426 45.100 0.092 0.000 0.767 197 G HN 0.210 nan 8.290 nan 0.000 0.546 198 V N -1.655 118.317 119.914 0.097 0.000 3.234 198 V HA 0.609 4.724 4.120 -0.009 0.000 0.317 198 V C 1.413 177.534 176.094 0.046 0.000 1.081 198 V CA 0.297 62.638 62.300 0.067 0.000 1.037 198 V CB 1.298 33.158 31.823 0.062 0.000 1.148 198 V HN 0.118 nan 8.190 nan 0.000 0.453 199 S N -0.128 115.575 115.700 0.006 0.000 2.489 199 S HA 0.211 4.676 4.470 -0.009 0.000 0.228 199 S C 0.749 175.353 174.600 0.007 0.000 0.995 199 S CA 0.397 58.596 58.200 -0.001 0.000 0.934 199 S CB -0.756 62.428 63.200 -0.027 0.000 0.771 199 S HN 1.857 nan 8.310 nan 0.000 0.522 200 S N -1.148 114.562 115.700 0.016 0.000 2.643 200 S HA 0.366 4.831 4.470 -0.009 0.000 0.266 200 S C -0.061 174.582 174.600 0.073 0.000 1.130 200 S CA -0.864 57.358 58.200 0.037 0.000 0.817 200 S CB 0.750 63.960 63.200 0.016 0.000 1.107 200 S HN -0.096 nan 8.310 nan 0.000 0.471 201 Q N 0.987 120.845 119.800 0.096 0.000 2.084 201 Q HA -0.099 4.236 4.340 -0.009 0.000 0.202 201 Q C 1.792 177.829 176.000 0.062 0.000 0.978 201 Q CA 2.099 57.982 55.803 0.133 0.000 0.844 201 Q CB -0.529 28.285 28.738 0.126 0.000 0.898 201 Q HN 0.890 nan 8.270 nan 0.000 0.426 202 E N -0.209 120.018 120.200 0.044 0.000 2.072 202 E HA -0.126 4.219 4.350 -0.009 0.000 0.191 202 E C 1.741 178.320 176.600 -0.035 0.000 0.985 202 E CA 1.274 57.691 56.400 0.028 0.000 0.801 202 E CB 0.250 29.992 29.700 0.071 0.000 0.750 202 E HN 0.267 nan 8.360 nan 0.000 0.452 203 T N 0.602 115.121 114.554 -0.059 0.000 2.720 203 T HA -0.174 4.171 4.350 -0.009 0.000 0.268 203 T C 1.803 176.478 174.700 -0.043 0.000 1.037 203 T CA 1.318 63.344 62.100 -0.123 0.000 1.144 203 T CB -0.278 68.471 68.868 -0.199 0.000 0.864 203 T HN 0.317 nan 8.240 nan 0.000 0.444 204 A N 1.310 124.096 122.820 -0.057 0.000 1.883 204 A HA 0.033 4.347 4.320 -0.009 0.000 0.217 204 A C 2.588 180.046 177.584 -0.210 0.000 1.186 204 A CA 2.099 54.039 52.037 -0.162 0.000 0.624 204 A CB -1.436 17.377 19.000 -0.313 0.000 0.822 204 A HN 0.522 nan 8.150 nan 0.000 0.444 205 G N 0.171 108.867 108.800 -0.173 0.000 2.453 205 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.215 205 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.215 205 G C 1.435 176.236 174.900 -0.164 0.000 1.201 205 G CA 1.147 46.151 45.100 -0.161 0.000 0.784 205 G HN 0.350 nan 8.290 nan 0.000 0.545 206 I N 1.949 122.404 120.570 -0.193 0.000 2.087 206 I HA -0.178 3.987 4.170 -0.009 0.000 0.240 206 I C 3.061 179.139 176.117 -0.066 0.000 1.054 206 I CA 1.785 62.956 61.300 -0.217 0.000 1.311 206 I CB -1.714 36.189 38.000 -0.161 0.000 1.024 206 I HN 0.254 nan 8.210 nan 0.000 0.402 207 G N 0.244 109.082 108.800 0.063 0.000 2.402 207 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.216 207 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.216 207 G C 1.850 176.718 174.900 -0.053 0.000 1.162 207 G CA 0.995 46.081 45.100 -0.023 0.000 0.777 207 G HN 0.524 nan 8.290 nan 0.000 0.539 208 A N 1.275 124.057 122.820 -0.063 0.000 1.969 208 A HA -0.002 4.313 4.320 -0.009 0.000 0.218 208 A C 2.731 180.287 177.584 -0.047 0.000 1.169 208 A CA 2.403 54.404 52.037 -0.060 0.000 0.635 208 A CB -0.720 18.200 19.000 -0.132 0.000 0.810 208 A HN 0.735 nan 8.150 nan 0.000 0.445 209 S N 0.430 116.079 115.700 -0.084 0.000 2.370 209 S HA -0.052 4.413 4.470 -0.009 0.000 0.226 209 S C 2.091 176.649 174.600 -0.070 0.000 1.033 209 S CA 1.515 59.648 58.200 -0.112 0.000 1.011 209 S CB -0.713 62.447 63.200 -0.066 0.000 0.852 209 S HN 0.933 nan 8.310 nan 0.000 0.457 210 A N 1.302 124.119 122.820 -0.006 0.000 1.969 210 A HA -0.070 4.245 4.320 -0.009 0.000 0.218 210 A C 2.095 179.616 177.584 -0.105 0.000 1.169 210 A CA 1.790 53.761 52.037 -0.109 0.000 0.635 210 A CB -1.270 17.720 19.000 -0.017 0.000 0.810 210 A HN 0.812 nan 8.150 nan 0.000 0.445 211 H N -0.804 118.208 119.070 -0.097 0.000 2.389 211 H HA 0.010 4.561 4.556 -0.009 0.000 0.299 211 H C 1.471 176.819 175.328 0.033 0.000 1.081 211 H CA 1.253 57.286 56.048 -0.025 0.000 1.345 211 H CB -0.104 29.632 29.762 -0.044 0.000 1.393 211 H HN 0.257 nan 8.280 nan 0.000 0.520 212 L N 0.247 121.436 121.223 -0.058 0.000 2.362 212 L HA -0.084 4.250 4.340 -0.009 0.000 0.219 212 L C 2.327 179.213 176.870 0.028 0.000 1.134 212 L CA 0.701 55.534 54.840 -0.012 0.000 0.807 212 L CB -0.884 41.197 42.059 0.037 0.000 0.927 212 L HN 0.260 nan 8.230 nan 0.000 0.447 213 V N 0.074 119.909 119.914 -0.132 0.000 2.469 213 V HA -0.274 3.841 4.120 -0.009 0.000 0.251 213 V C 1.985 177.843 176.094 -0.393 0.000 1.064 213 V CA 1.742 63.762 62.300 -0.467 0.000 1.066 213 V CB -0.414 31.069 31.823 -0.568 0.000 0.667 213 V HN 0.578 nan 8.190 nan 0.000 0.461 214 N N -2.228 116.264 118.700 -0.347 0.000 2.397 214 N HA 0.201 4.936 4.740 -0.009 0.000 0.190 214 N C 0.133 175.179 175.510 -0.773 0.000 1.099 214 N CA 0.345 53.096 53.050 -0.498 0.000 0.876 214 N CB 0.795 39.042 38.487 -0.398 0.000 1.143 214 N HN 0.416 nan 8.380 nan 0.000 0.468 215 F N 0.128 119.811 119.950 -0.445 0.000 2.664 215 F HA 0.438 4.960 4.527 -0.009 0.000 0.329 215 F C 1.206 176.804 175.800 -0.338 0.000 1.090 215 F CA -0.798 56.954 58.000 -0.414 0.000 0.978 215 F CB 1.885 40.598 39.000 -0.479 0.000 1.378 215 F HN -0.431 nan 8.300 nan 0.000 0.495 216 K N -0.130 120.181 120.400 -0.149 0.000 2.402 216 K HA 0.266 4.581 4.320 -0.009 0.000 0.203 216 K C 0.299 176.947 176.600 0.081 0.000 1.077 216 K CA -0.049 56.166 56.287 -0.120 0.000 1.051 216 K CB 1.175 33.474 32.500 -0.335 0.000 0.907 216 K HN 0.683 nan 8.250 nan 0.000 0.554 217 G N 0.831 109.681 108.800 0.084 0.000 2.319 217 G HA2 0.338 4.293 3.960 -0.009 0.000 0.308 217 G HA3 0.338 4.293 3.960 -0.009 0.000 0.308 217 G C -0.922 173.753 174.900 -0.375 0.000 1.117 217 G CA 0.003 45.192 45.100 0.148 0.000 0.903 217 G HN -0.085 nan 8.290 nan 0.000 0.436 218 T N 0.782 115.091 114.554 -0.408 0.000 2.923 218 T HA 0.393 4.738 4.350 -0.009 0.000 0.311 218 T C -0.616 174.081 174.700 -0.004 0.000 1.183 218 T CA -0.499 61.404 62.100 -0.329 0.000 1.020 218 T CB 2.005 70.827 68.868 -0.077 0.000 1.165 218 T HN 0.276 nan 8.240 nan 0.000 0.482 219 D N 1.094 121.576 120.400 0.136 0.000 2.441 219 D HA 0.221 4.856 4.640 -0.009 0.000 0.210 219 D C 0.188 176.593 176.300 0.173 0.000 1.102 219 D CA 0.252 54.384 54.000 0.219 0.000 0.840 219 D CB 0.642 41.583 40.800 0.235 0.000 0.990 219 D HN 0.465 nan 8.370 nan 0.000 0.505 220 T N 1.052 115.653 114.554 0.078 0.000 2.987 220 T HA 0.141 4.486 4.350 -0.009 0.000 0.288 220 T C 0.757 175.380 174.700 -0.128 0.000 0.981 220 T CA -0.167 61.894 62.100 -0.064 0.000 1.031 220 T CB 0.823 69.564 68.868 -0.211 0.000 0.976 220 T HN -0.192 nan 8.240 nan 0.000 0.612 221 V N 2.603 122.545 119.914 0.046 0.000 3.111 221 V HA 0.277 4.391 4.120 -0.009 0.000 0.381 221 V C 1.366 177.469 176.094 0.015 0.000 1.387 221 V CA 0.268 62.607 62.300 0.066 0.000 1.550 221 V CB -1.196 30.727 31.823 0.167 0.000 1.305 221 V HN 0.982 nan 8.190 nan 0.000 0.494 222 A N 0.320 123.029 122.820 -0.185 0.000 2.263 222 A HA 0.420 4.735 4.320 -0.009 0.000 0.200 222 A C 2.063 179.566 177.584 -0.135 0.000 1.428 222 A CA 0.699 52.649 52.037 -0.145 0.000 1.050 222 A CB -0.057 18.791 19.000 -0.253 0.000 1.226 222 A HN 0.518 nan 8.150 nan 0.000 0.501 223 G N 0.565 109.260 108.800 -0.175 0.000 2.443 223 G HA2 -0.074 3.881 3.960 -0.009 0.000 0.219 223 G HA3 -0.074 3.881 3.960 -0.009 0.000 0.219 223 G C 1.413 176.222 174.900 -0.152 0.000 1.131 223 G CA 1.159 46.166 45.100 -0.155 0.000 0.775 223 G HN 0.392 nan 8.290 nan 0.000 0.547 224 L N 0.449 121.594 121.223 -0.131 0.000 2.027 224 L HA 0.007 4.342 4.340 -0.009 0.000 0.206 224 L C 3.326 180.140 176.870 -0.093 0.000 1.074 224 L CA 1.102 55.862 54.840 -0.133 0.000 0.745 224 L CB -0.535 41.455 42.059 -0.114 0.000 0.898 224 L HN 0.267 nan 8.230 nan 0.000 0.433 225 A N 0.120 122.909 122.820 -0.052 0.000 1.969 225 A HA -0.154 4.161 4.320 -0.009 0.000 0.218 225 A C 2.312 179.904 177.584 0.013 0.000 1.169 225 A CA 1.180 53.202 52.037 -0.024 0.000 0.635 225 A CB -0.597 18.399 19.000 -0.006 0.000 0.810 225 A HN 0.378 nan 8.150 nan 0.000 0.445 226 L N -0.407 120.847 121.223 0.053 0.000 2.017 226 L HA -0.161 4.174 4.340 -0.009 0.000 0.208 226 L C 2.346 179.362 176.870 0.242 0.000 1.073 226 L CA 1.724 56.686 54.840 0.204 0.000 0.745 226 L CB -0.229 41.889 42.059 0.099 0.000 0.894 226 L HN 0.424 nan 8.230 nan 0.000 0.432 227 I N -0.236 120.360 120.570 0.043 0.000 2.202 227 I HA -0.324 3.840 4.170 -0.009 0.000 0.242 227 I C 2.611 178.758 176.117 0.050 0.000 1.091 227 I CA 1.556 62.846 61.300 -0.018 0.000 1.368 227 I CB -0.339 37.364 38.000 -0.495 0.000 1.058 227 I HN 0.288 nan 8.210 nan 0.000 0.410 228 K N 1.341 121.728 120.400 -0.023 0.000 2.103 228 K HA -0.264 4.051 4.320 -0.009 0.000 0.207 228 K C 2.210 178.776 176.600 -0.056 0.000 1.048 228 K CA 1.674 57.946 56.287 -0.026 0.000 0.930 228 K CB -0.016 32.456 32.500 -0.047 0.000 0.716 228 K HN 0.132 nan 8.250 nan 0.000 0.444 229 K N -0.877 119.453 120.400 -0.117 0.000 2.076 229 K HA -0.110 4.205 4.320 -0.009 0.000 0.204 229 K C 1.243 177.555 176.600 -0.479 0.000 1.051 229 K CA 1.308 57.384 56.287 -0.352 0.000 0.949 229 K CB 0.091 32.263 32.500 -0.546 0.000 0.726 229 K HN 0.215 nan 8.250 nan 0.000 0.443 230 Y N -2.372 117.909 120.300 -0.032 0.000 2.444 230 Y HA 0.123 4.668 4.550 -0.008 0.000 0.252 230 Y C 0.856 176.528 175.900 -0.379 0.000 1.091 230 Y CA -0.101 57.873 58.100 -0.209 0.000 1.276 230 Y CB 0.665 38.981 38.460 -0.239 0.000 1.170 230 Y HN 0.023 nan 8.280 nan 0.000 0.517 231 Y N -0.951 119.471 120.300 0.204 0.000 2.846 231 Y HA 0.490 5.035 4.550 -0.009 0.000 0.258 231 Y C 1.252 177.260 175.900 0.179 0.000 1.077 231 Y CA 0.109 58.353 58.100 0.239 0.000 1.270 231 Y CB 0.453 39.128 38.460 0.359 0.000 1.476 231 Y HN -0.138 nan 8.280 nan 0.000 0.460 232 G N 1.363 110.327 108.800 0.272 0.000 2.862 232 G HA2 0.037 3.992 3.960 -0.009 0.000 0.686 232 G HA3 0.037 3.992 3.960 -0.009 0.000 0.686 232 G C -0.418 174.602 174.900 0.200 0.000 1.134 232 G CA -0.232 44.965 45.100 0.162 0.000 0.791 232 G HN 0.451 nan 8.290 nan 0.000 0.592 233 T N -0.515 114.119 114.554 0.133 0.000 2.924 233 T HA 0.697 5.041 4.350 -0.009 0.000 0.291 233 T C 1.255 176.014 174.700 0.099 0.000 1.045 233 T CA -0.023 62.164 62.100 0.144 0.000 1.015 233 T CB 2.403 71.357 68.868 0.144 0.000 1.103 233 T HN 0.794 nan 8.240 nan 0.000 0.496 234 K N 0.290 120.749 120.400 0.097 0.000 2.057 234 K HA -0.067 4.248 4.320 -0.009 0.000 0.206 234 K C 0.010 176.655 176.600 0.074 0.000 1.050 234 K CA 1.013 57.345 56.287 0.076 0.000 0.935 234 K CB -0.135 32.407 32.500 0.071 0.000 0.715 234 K HN 0.641 nan 8.250 nan 0.000 0.439 235 D N 0.585 121.040 120.400 0.091 0.000 2.362 235 D HA 0.016 4.651 4.640 -0.009 0.000 0.242 235 D C -1.693 174.652 176.300 0.075 0.000 1.132 235 D CA -1.603 52.458 54.000 0.101 0.000 0.907 235 D CB 0.989 41.882 40.800 0.154 0.000 1.195 235 D HN -0.001 nan 8.370 nan 0.000 0.429 236 P HA -0.150 nan 4.420 nan 0.000 0.217 236 P C 0.197 177.493 177.300 -0.007 0.000 1.151 236 P CA 1.264 64.385 63.100 0.035 0.000 0.849 236 P CB 0.240 31.969 31.700 0.049 0.000 0.787 237 V N -6.773 113.119 119.914 -0.038 0.000 3.007 237 V HA 0.504 4.619 4.120 -0.009 0.000 0.311 237 V C -2.223 173.766 176.094 -0.176 0.000 1.120 237 V CA -1.987 60.221 62.300 -0.153 0.000 0.980 237 V CB 1.850 33.509 31.823 -0.273 0.000 1.033 237 V HN -0.230 nan 8.190 nan 0.000 0.429 238 P HA 0.283 nan 4.420 nan 0.000 0.240 238 P C 0.563 177.777 177.300 -0.143 0.000 1.190 238 P CA 0.902 63.945 63.100 -0.096 0.000 0.781 238 P CB 0.619 32.218 31.700 -0.169 0.000 0.931 239 G N -1.073 107.509 108.800 -0.363 0.000 2.659 239 G HA2 0.605 4.559 3.960 -0.009 0.000 0.296 239 G HA3 0.605 4.559 3.960 -0.009 0.000 0.296 239 G C -2.074 172.541 174.900 -0.475 0.000 1.369 239 G CA -0.405 44.541 45.100 -0.257 0.000 0.937 239 G HN -0.118 nan 8.290 nan 0.000 0.485 240 Y N -0.475 119.928 120.300 0.173 0.000 2.581 240 Y HA 0.801 5.345 4.550 -0.009 0.000 0.345 240 Y C 0.429 176.481 175.900 0.254 0.000 1.036 240 Y CA -0.805 57.418 58.100 0.205 0.000 1.042 240 Y CB 2.776 41.387 38.460 0.252 0.000 1.289 240 Y HN 0.711 nan 8.280 nan 0.000 0.471 241 S N 0.553 116.458 115.700 0.343 0.000 2.685 241 S HA 0.883 5.348 4.470 -0.009 0.000 0.282 241 S C -1.632 173.038 174.600 0.118 0.000 1.159 241 S CA -0.514 57.849 58.200 0.271 0.000 0.833 241 S CB 1.251 64.586 63.200 0.225 0.000 1.151 241 S HN 0.900 nan 8.310 nan 0.000 0.485 242 V N -0.042 119.878 119.914 0.010 0.000 3.102 242 V HA 0.804 4.919 4.120 -0.009 0.000 0.312 242 V C -2.925 173.061 176.094 -0.181 0.000 1.135 242 V CA -2.470 59.779 62.300 -0.085 0.000 1.022 242 V CB 0.474 32.225 31.823 -0.120 0.000 1.056 242 V HN 0.731 nan 8.190 nan 0.000 0.436 243 P HA 0.491 nan 4.420 nan 0.000 0.264 243 P C -0.478 176.554 177.300 -0.446 0.000 1.183 243 P CA 0.721 63.481 63.100 -0.567 0.000 0.763 243 P CB 0.471 31.434 31.700 -1.228 0.000 0.807 244 A N 2.046 124.645 122.820 -0.368 0.000 2.574 244 A HA 0.722 5.037 4.320 -0.009 0.000 0.297 244 A C -0.944 176.530 177.584 -0.184 0.000 1.062 244 A CA -0.467 51.414 52.037 -0.260 0.000 0.686 244 A CB 1.379 20.233 19.000 -0.244 0.000 1.285 244 A HN 0.531 nan 8.150 nan 0.000 0.403 245 A N 0.760 123.503 122.820 -0.128 0.000 2.286 245 A HA 0.702 5.017 4.320 -0.009 0.000 0.286 245 A C 0.189 177.705 177.584 -0.114 0.000 1.097 245 A CA 0.188 52.190 52.037 -0.058 0.000 0.821 245 A CB 0.235 19.241 19.000 0.009 0.000 1.076 245 A HN 1.067 nan 8.150 nan 0.000 0.490 246 E N -0.190 119.964 120.200 -0.075 0.000 2.316 246 E HA 0.445 4.790 4.350 -0.009 0.000 0.258 246 E C -0.142 176.404 176.600 -0.090 0.000 0.952 246 E CA -0.692 55.638 56.400 -0.117 0.000 0.818 246 E CB 0.559 30.228 29.700 -0.052 0.000 1.260 246 E HN 0.661 nan 8.360 nan 0.000 0.416 247 H N 0.202 119.275 119.070 0.005 0.000 2.352 247 H HA -0.175 4.375 4.556 -0.009 0.000 0.299 247 H C 2.293 177.643 175.328 0.036 0.000 1.097 247 H CA 2.703 58.754 56.048 0.004 0.000 1.311 247 H CB 0.042 29.784 29.762 -0.033 0.000 1.377 247 H HN 0.646 nan 8.280 nan 0.000 0.504 248 S N 0.129 115.918 115.700 0.149 0.000 2.402 248 S HA -0.227 4.238 4.470 -0.009 0.000 0.233 248 S C 2.172 176.861 174.600 0.149 0.000 1.030 248 S CA 1.752 60.023 58.200 0.118 0.000 1.003 248 S CB -0.769 62.476 63.200 0.075 0.000 0.813 248 S HN 0.649 nan 8.310 nan 0.000 0.477 249 T N -1.131 113.523 114.554 0.165 0.000 3.081 249 T HA 0.279 4.624 4.350 -0.009 0.000 0.255 249 T C 1.645 176.575 174.700 0.384 0.000 1.113 249 T CA 0.228 62.483 62.100 0.259 0.000 1.082 249 T CB -0.243 68.763 68.868 0.231 0.000 0.939 249 T HN 0.322 nan 8.240 nan 0.000 0.506 250 I N 1.827 122.560 120.570 0.272 0.000 2.364 250 I HA 0.033 4.198 4.170 -0.009 0.000 0.241 250 I C 2.818 179.132 176.117 0.328 0.000 1.082 250 I CA 1.113 62.560 61.300 0.246 0.000 1.401 250 I CB -1.677 36.419 38.000 0.161 0.000 1.126 250 I HN 0.303 nan 8.210 nan 0.000 0.429 251 T N 1.256 115.956 114.554 0.243 0.000 2.833 251 T HA -0.091 4.254 4.350 -0.009 0.000 0.269 251 T C 1.871 176.723 174.700 0.254 0.000 1.054 251 T CA 1.510 63.757 62.100 0.244 0.000 1.135 251 T CB -0.142 68.812 68.868 0.142 0.000 0.869 251 T HN 0.348 nan 8.240 nan 0.000 0.466 252 A N -0.337 122.618 122.820 0.224 0.000 2.125 252 A HA -0.008 4.307 4.320 -0.009 0.000 0.219 252 A C 1.811 179.413 177.584 0.031 0.000 1.156 252 A CA 1.133 53.221 52.037 0.086 0.000 0.671 252 A CB -0.954 18.043 19.000 -0.006 0.000 0.794 252 A HN 0.787 nan 8.150 nan 0.000 0.459 253 W N -0.659 120.662 121.300 0.034 0.000 2.678 253 W HA 0.374 5.028 4.660 -0.009 0.000 0.256 253 W C 1.303 177.856 176.519 0.057 0.000 1.280 253 W CA 1.225 58.575 57.345 0.009 0.000 1.345 253 W CB -0.250 29.223 29.460 0.022 0.000 1.118 253 W HN 0.631 nan 8.180 nan 0.000 0.629 254 G N 0.247 109.223 108.800 0.294 0.000 2.712 254 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.686 254 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.686 254 G C 0.438 175.441 174.900 0.173 0.000 1.181 254 G CA -0.186 45.054 45.100 0.232 0.000 0.762 254 G HN 0.113 nan 8.290 nan 0.000 0.641 255 K N -0.173 120.214 120.400 -0.021 0.000 2.063 255 K HA -0.135 4.179 4.320 -0.009 0.000 0.208 255 K C 1.650 178.014 176.600 -0.392 0.000 1.048 255 K CA 2.040 58.061 56.287 -0.444 0.000 0.928 255 K CB -0.101 32.046 32.500 -0.589 0.000 0.713 255 K HN 0.498 nan 8.250 nan 0.000 0.442 256 D N -0.367 119.866 120.400 -0.278 0.000 2.348 256 D HA -0.074 4.561 4.640 -0.009 0.000 0.216 256 D C 0.304 176.295 176.300 -0.516 0.000 0.970 256 D CA 0.988 54.745 54.000 -0.405 0.000 0.889 256 D CB 0.046 40.573 40.800 -0.456 0.000 0.912 256 D HN 0.452 nan 8.370 nan 0.000 0.524 257 H N -0.536 118.492 119.070 -0.071 0.000 2.475 257 H HA 0.179 4.730 4.556 -0.009 0.000 0.276 257 H C 1.317 176.558 175.328 -0.145 0.000 1.126 257 H CA -0.226 55.798 56.048 -0.040 0.000 1.023 257 H CB 0.579 30.409 29.762 0.115 0.000 1.669 257 H HN 0.039 nan 8.280 nan 0.000 0.573 258 E N 1.684 121.778 120.200 -0.177 0.000 2.118 258 E HA -0.226 4.119 4.350 -0.009 0.000 0.195 258 E C 2.039 178.173 176.600 -0.777 0.000 0.992 258 E CA 0.995 57.141 56.400 -0.424 0.000 0.804 258 E CB 0.251 29.718 29.700 -0.390 0.000 0.741 258 E HN 0.392 nan 8.360 nan 0.000 0.458 259 K N 0.354 120.427 120.400 -0.545 0.000 2.057 259 K HA -0.179 4.136 4.320 -0.009 0.000 0.207 259 K C 1.580 177.990 176.600 -0.317 0.000 1.049 259 K CA 1.706 57.730 56.287 -0.438 0.000 0.931 259 K CB 0.031 32.383 32.500 -0.246 0.000 0.714 259 K HN 0.114 nan 8.250 nan 0.000 0.440 260 D N 0.556 120.791 120.400 -0.275 0.000 2.123 260 D HA -0.170 4.465 4.640 -0.009 0.000 0.196 260 D C 1.818 177.635 176.300 -0.805 0.000 0.992 260 D CA 1.409 55.221 54.000 -0.313 0.000 0.833 260 D CB -0.169 40.595 40.800 -0.060 0.000 0.954 260 D HN 0.365 nan 8.370 nan 0.000 0.455 261 A N 1.049 123.163 122.820 -1.176 0.000 1.858 261 A HA -0.182 4.133 4.320 -0.009 0.000 0.216 261 A C 2.075 179.416 177.584 -0.405 0.000 1.190 261 A CA 1.001 52.140 52.037 -1.497 0.000 0.617 261 A CB -0.902 17.376 19.000 -1.203 0.000 0.827 261 A HN 0.063 nan 8.150 nan 0.000 0.443 262 F N 0.138 119.838 119.950 -0.417 0.000 2.065 262 F HA -0.185 4.337 4.527 -0.009 0.000 0.298 262 F C 2.414 178.169 175.800 -0.076 0.000 1.112 262 F CA 1.424 59.280 58.000 -0.240 0.000 1.212 262 F CB -1.173 37.447 39.000 -0.634 0.000 0.975 262 F HN 0.525 nan 8.300 nan 0.000 0.476 263 E N -0.971 119.267 120.200 0.063 0.000 2.051 263 E HA -0.262 4.083 4.350 -0.009 0.000 0.192 263 E C 2.445 179.085 176.600 0.066 0.000 0.991 263 E CA 1.316 57.753 56.400 0.062 0.000 0.799 263 E CB -0.463 29.250 29.700 0.023 0.000 0.748 263 E HN 0.459 nan 8.360 nan 0.000 0.449 264 H N 0.587 119.610 119.070 -0.078 0.000 2.319 264 H HA -0.129 4.422 4.556 -0.009 0.000 0.299 264 H C 2.210 177.578 175.328 0.067 0.000 1.092 264 H CA 1.940 57.990 56.048 0.004 0.000 1.302 264 H CB -0.091 29.688 29.762 0.027 0.000 1.373 264 H HN 0.261 nan 8.280 nan 0.000 0.497 265 I N 0.923 121.596 120.570 0.171 0.000 2.179 265 I HA -0.244 3.920 4.170 -0.009 0.000 0.242 265 I C 2.867 179.104 176.117 0.199 0.000 1.088 265 I CA 1.357 62.797 61.300 0.233 0.000 1.357 265 I CB -0.206 37.971 38.000 0.296 0.000 1.051 265 I HN 0.188 nan 8.210 nan 0.000 0.409 266 V N -2.723 117.285 119.914 0.156 0.000 2.809 266 V HA -0.148 3.967 4.120 -0.009 0.000 0.256 266 V C 2.110 178.226 176.094 0.037 0.000 1.080 266 V CA 2.005 64.375 62.300 0.116 0.000 1.102 266 V CB -1.131 30.764 31.823 0.120 0.000 0.705 266 V HN 0.349 nan 8.190 nan 0.000 0.475 267 T N -0.424 114.115 114.554 -0.025 0.000 2.896 267 T HA -0.062 4.283 4.350 -0.009 0.000 0.263 267 T C 1.993 176.583 174.700 -0.184 0.000 1.050 267 T CA 1.325 63.375 62.100 -0.083 0.000 1.140 267 T CB -0.252 68.569 68.868 -0.079 0.000 0.877 267 T HN 0.418 nan 8.240 nan 0.000 0.457 268 Q N 0.336 119.938 119.800 -0.330 0.000 2.170 268 Q HA 0.033 4.368 4.340 -0.009 0.000 0.203 268 Q C 0.323 175.872 176.000 -0.752 0.000 0.976 268 Q CA 1.133 56.572 55.803 -0.607 0.000 0.858 268 Q CB -0.196 28.033 28.738 -0.848 0.000 0.907 268 Q HN 0.588 nan 8.270 nan 0.000 0.433 269 F N -0.016 119.902 119.950 -0.053 0.000 2.739 269 F HA 0.179 4.701 4.527 -0.008 0.000 0.345 269 F C 1.147 176.918 175.800 -0.048 0.000 1.373 269 F CA -0.358 57.617 58.000 -0.042 0.000 1.160 269 F CB 0.450 39.427 39.000 -0.038 0.000 1.137 269 F HN -0.094 nan 8.300 nan 0.000 0.524 270 S N -1.489 114.233 115.700 0.036 0.000 2.527 270 S HA -0.077 4.388 4.470 -0.009 0.000 0.222 270 S C 1.571 176.178 174.600 0.012 0.000 0.985 270 S CA 0.733 58.941 58.200 0.013 0.000 0.921 270 S CB -0.172 63.017 63.200 -0.018 0.000 0.772 270 S HN 0.367 nan 8.310 nan 0.000 0.529 271 S N 0.456 116.173 115.700 0.027 0.000 2.603 271 S HA 0.438 4.903 4.470 -0.009 0.000 0.232 271 S C 0.258 174.873 174.600 0.025 0.000 1.016 271 S CA 0.032 58.243 58.200 0.018 0.000 0.976 271 S CB -0.032 63.175 63.200 0.011 0.000 0.921 271 S HN 0.715 nan 8.310 nan 0.000 0.516 272 V N -2.369 117.575 119.914 0.050 0.000 3.001 272 V HA 0.760 4.875 4.120 -0.009 0.000 0.314 272 V C -3.334 172.756 176.094 -0.007 0.000 1.099 272 V CA -3.122 59.195 62.300 0.027 0.000 0.989 272 V CB 1.040 32.897 31.823 0.057 0.000 1.040 272 V HN -0.107 nan 8.190 nan 0.000 0.434 273 P HA 0.267 nan 4.420 nan 0.000 0.265 273 P C -0.839 176.386 177.300 -0.123 0.000 1.193 273 P CA 0.308 63.350 63.100 -0.097 0.000 0.765 273 P CB 0.880 32.508 31.700 -0.121 0.000 0.823 274 V N 2.888 122.714 119.914 -0.146 0.000 2.623 274 V HA 0.449 4.563 4.120 -0.009 0.000 0.304 274 V C -0.623 175.342 176.094 -0.216 0.000 1.054 274 V CA -0.509 61.679 62.300 -0.185 0.000 0.882 274 V CB 2.007 33.769 31.823 -0.102 0.000 1.002 274 V HN 0.549 nan 8.190 nan 0.000 0.424 275 S N 5.743 121.308 115.700 -0.225 0.000 2.480 275 S HA 0.771 5.236 4.470 -0.009 0.000 0.286 275 S C -0.910 173.572 174.600 -0.198 0.000 1.180 275 S CA -0.404 57.663 58.200 -0.222 0.000 1.075 275 S CB 1.292 64.371 63.200 -0.201 0.000 0.996 275 S HN 0.864 nan 8.310 nan 0.000 0.487 276 V N 5.601 125.391 119.914 -0.208 0.000 2.447 276 V HA 0.368 4.482 4.120 -0.009 0.000 0.292 276 V C 0.094 176.124 176.094 -0.106 0.000 1.021 276 V CA -0.956 61.262 62.300 -0.136 0.000 0.850 276 V CB 1.444 33.206 31.823 -0.101 0.000 1.005 276 V HN 0.786 nan 8.190 nan 0.000 0.426 277 V N 5.017 124.874 119.914 -0.097 0.000 2.493 277 V HA 0.118 4.233 4.120 -0.009 0.000 0.292 277 V C 1.081 177.205 176.094 0.051 0.000 1.016 277 V CA 1.157 63.393 62.300 -0.107 0.000 1.097 277 V CB 1.536 33.155 31.823 -0.340 0.000 0.947 277 V HN 1.041 nan 8.190 nan 0.000 0.479 278 S N 3.693 119.458 115.700 0.108 0.000 2.730 278 S HA 0.152 4.617 4.470 -0.009 0.000 0.244 278 S C 0.680 175.395 174.600 0.192 0.000 1.022 278 S CA 0.086 58.462 58.200 0.294 0.000 1.014 278 S CB 0.052 63.467 63.200 0.357 0.000 0.963 278 S HN 1.002 nan 8.310 nan 0.000 0.540 279 D N 0.519 120.987 120.400 0.113 0.000 2.440 279 D HA 0.194 4.829 4.640 -0.009 0.000 0.216 279 D C 0.911 177.226 176.300 0.025 0.000 1.150 279 D CA -0.015 54.018 54.000 0.056 0.000 0.832 279 D CB -0.155 40.666 40.800 0.034 0.000 0.992 279 D HN 0.011 nan 8.370 nan 0.000 0.502 280 S N -0.129 115.562 115.700 -0.015 0.000 2.389 280 S HA -0.195 4.270 4.470 -0.009 0.000 0.231 280 S C 0.807 175.022 174.600 -0.641 0.000 1.052 280 S CA 1.591 59.579 58.200 -0.354 0.000 1.053 280 S CB -0.244 62.585 63.200 -0.618 0.000 0.886 280 S HN 0.568 nan 8.310 nan 0.000 0.456 281 Y N -1.072 119.249 120.300 0.034 0.000 2.846 281 Y HA 0.401 4.946 4.550 -0.008 0.000 0.258 281 Y C 0.174 176.078 175.900 0.007 0.000 1.077 281 Y CA -0.497 57.607 58.100 0.006 0.000 1.270 281 Y CB 0.769 39.219 38.460 -0.017 0.000 1.476 281 Y HN 0.036 nan 8.280 nan 0.000 0.460 282 D N 0.259 120.753 120.400 0.156 0.000 2.319 282 D HA 0.125 4.760 4.640 -0.009 0.000 0.237 282 D C 0.256 176.574 176.300 0.031 0.000 1.353 282 D CA -0.170 53.884 54.000 0.090 0.000 0.992 282 D CB 1.235 42.107 40.800 0.119 0.000 1.368 282 D HN 0.181 nan 8.370 nan 0.000 0.564 283 I N 3.758 124.262 120.570 -0.111 0.000 2.194 283 I HA -0.232 3.933 4.170 -0.009 0.000 0.246 283 I C 1.170 177.185 176.117 -0.171 0.000 1.093 283 I CA 1.804 62.982 61.300 -0.204 0.000 1.355 283 I CB -0.221 37.527 38.000 -0.421 0.000 1.046 283 I HN 0.442 nan 8.210 nan 0.000 0.413 284 Y N -0.288 120.073 120.300 0.101 0.000 2.263 284 Y HA -0.160 4.384 4.550 -0.009 0.000 0.292 284 Y C 2.494 178.453 175.900 0.098 0.000 1.130 284 Y CA 1.391 59.547 58.100 0.093 0.000 1.179 284 Y CB -0.814 37.688 38.460 0.070 0.000 0.998 284 Y HN 0.327 nan 8.280 nan 0.000 0.532 285 N N 0.737 119.558 118.700 0.202 0.000 2.142 285 N HA -0.172 4.563 4.740 -0.009 0.000 0.186 285 N C 1.903 177.482 175.510 0.116 0.000 1.023 285 N CA 1.381 54.512 53.050 0.134 0.000 0.852 285 N CB -0.361 38.180 38.487 0.089 0.000 0.998 285 N HN 0.249 nan 8.380 nan 0.000 0.424 286 A N -0.207 122.684 122.820 0.120 0.000 1.940 286 A HA -0.149 4.166 4.320 -0.009 0.000 0.219 286 A C 2.581 180.298 177.584 0.221 0.000 1.176 286 A CA 1.557 53.672 52.037 0.130 0.000 0.631 286 A CB -1.141 17.994 19.000 0.225 0.000 0.814 286 A HN 0.587 nan 8.150 nan 0.000 0.446 287 C N -1.553 117.928 119.300 0.302 0.000 2.500 287 C HA 0.017 4.472 4.460 -0.009 0.000 0.279 287 C C 2.682 177.872 174.990 0.333 0.000 1.288 287 C CA 1.120 60.377 59.018 0.398 0.000 1.710 287 C CB -0.904 27.008 27.740 0.286 0.000 2.052 287 C HN 0.778 nan 8.230 nan 0.000 0.488 288 E N 0.513 120.856 120.200 0.237 0.000 2.076 288 E HA -0.110 4.235 4.350 -0.009 0.000 0.190 288 E C 2.072 178.755 176.600 0.139 0.000 0.979 288 E CA 0.913 57.422 56.400 0.181 0.000 0.807 288 E CB 0.120 29.909 29.700 0.149 0.000 0.761 288 E HN 0.558 nan 8.360 nan 0.000 0.454 289 K N -0.322 120.148 120.400 0.117 0.000 2.190 289 K HA 0.135 4.450 4.320 -0.009 0.000 0.202 289 K C 2.173 178.810 176.600 0.062 0.000 1.045 289 K CA 0.380 56.709 56.287 0.071 0.000 0.976 289 K CB 0.283 32.806 32.500 0.038 0.000 0.849 289 K HN 0.119 nan 8.250 nan 0.000 0.468 290 I N -0.424 120.169 120.570 0.039 0.000 2.206 290 I HA -0.166 3.999 4.170 -0.009 0.000 0.239 290 I C 2.022 178.175 176.117 0.060 0.000 1.078 290 I CA 1.359 62.636 61.300 -0.039 0.000 1.367 290 I CB -0.250 37.632 38.000 -0.197 0.000 1.078 290 I HN 0.229 nan 8.210 nan 0.000 0.413 291 W N 0.757 122.189 121.300 0.220 0.000 2.443 291 W HA 0.017 4.671 4.660 -0.009 0.000 0.296 291 W C 2.518 179.191 176.519 0.257 0.000 1.202 291 W CA 0.676 58.150 57.345 0.215 0.000 1.312 291 W CB -0.528 29.038 29.460 0.177 0.000 1.120 291 W HN 0.083 nan 8.180 nan 0.000 0.536 292 G N -0.278 108.770 108.800 0.413 0.000 2.511 292 G HA2 -0.061 3.894 3.960 -0.009 0.000 0.217 292 G HA3 -0.061 3.894 3.960 -0.009 0.000 0.217 292 G C 1.164 176.065 174.900 0.001 0.000 1.133 292 G CA 0.878 46.071 45.100 0.155 0.000 0.792 292 G HN 0.272 nan 8.290 nan 0.000 0.539 293 E N -0.553 119.694 120.200 0.079 0.000 3.441 293 E HA 0.026 4.371 4.350 -0.009 0.000 0.195 293 E C 1.463 178.120 176.600 0.094 0.000 1.172 293 E CA -0.129 56.300 56.400 0.050 0.000 1.457 293 E CB 0.247 29.969 29.700 0.036 0.000 1.388 293 E HN -0.006 nan 8.360 nan 0.000 0.551 294 D N 1.199 121.655 120.400 0.093 0.000 2.097 294 D HA -0.093 4.541 4.640 -0.009 0.000 0.195 294 D C 1.562 177.975 176.300 0.190 0.000 0.989 294 D CA 1.212 55.275 54.000 0.106 0.000 0.827 294 D CB 0.229 41.053 40.800 0.040 0.000 0.966 294 D HN 0.116 nan 8.370 nan 0.000 0.456 295 L N 0.111 121.424 121.223 0.149 0.000 2.857 295 L HA 0.284 4.619 4.340 -0.009 0.000 0.249 295 L C 1.965 178.852 176.870 0.028 0.000 1.172 295 L CA -0.235 54.633 54.840 0.046 0.000 0.980 295 L CB 0.399 42.527 42.059 0.114 0.000 1.299 295 L HN -0.125 nan 8.230 nan 0.000 0.535 296 R N 0.883 121.478 120.500 0.158 0.000 2.117 296 R HA -0.206 4.129 4.340 -0.009 0.000 0.243 296 R C 2.396 178.756 176.300 0.099 0.000 1.143 296 R CA 2.003 58.206 56.100 0.171 0.000 0.968 296 R CB -0.176 30.147 30.300 0.038 0.000 0.863 296 R HN 0.575 nan 8.270 nan 0.000 0.444 297 H N -0.480 118.632 119.070 0.070 0.000 2.491 297 H HA -0.078 4.473 4.556 -0.009 0.000 0.290 297 H C 1.703 177.044 175.328 0.022 0.000 1.050 297 H CA 0.974 57.039 56.048 0.029 0.000 1.309 297 H CB -0.282 29.492 29.762 0.021 0.000 1.392 297 H HN 0.308 nan 8.280 nan 0.000 0.554 298 L N 0.156 121.141 121.223 -0.397 0.000 2.509 298 L HA 0.017 4.351 4.340 -0.009 0.000 0.222 298 L C 1.822 178.626 176.870 -0.110 0.000 1.123 298 L CA -0.111 54.601 54.840 -0.213 0.000 0.856 298 L CB 0.093 42.016 42.059 -0.226 0.000 0.985 298 L HN 0.150 nan 8.230 nan 0.000 0.456 299 I N -0.448 120.075 120.570 -0.078 0.000 2.556 299 I HA -0.071 4.094 4.170 -0.009 0.000 0.251 299 I C 2.516 178.393 176.117 -0.399 0.000 1.105 299 I CA 1.102 62.338 61.300 -0.106 0.000 1.436 299 I CB -0.853 37.190 38.000 0.071 0.000 1.139 299 I HN 0.087 nan 8.210 nan 0.000 0.438 300 V N -0.239 119.431 119.914 -0.406 0.000 3.078 300 V HA -0.067 4.048 4.120 -0.009 0.000 0.265 300 V C 2.130 177.859 176.094 -0.608 0.000 1.122 300 V CA 1.604 63.384 62.300 -0.866 0.000 1.141 300 V CB -1.340 30.323 31.823 -0.266 0.000 0.735 300 V HN 0.464 nan 8.190 nan 0.000 0.498 301 S N -0.732 114.778 115.700 -0.316 0.000 2.558 301 S HA 0.207 4.672 4.470 -0.009 0.000 0.217 301 S C 1.041 175.560 174.600 -0.135 0.000 0.975 301 S CA -0.361 57.741 58.200 -0.163 0.000 0.912 301 S CB -0.348 62.808 63.200 -0.074 0.000 0.776 301 S HN 0.662 nan 8.310 nan 0.000 0.526 302 R N 2.220 122.608 120.500 -0.186 0.000 2.543 302 R HA 0.312 4.646 4.340 -0.009 0.000 0.277 302 R C 0.445 176.752 176.300 0.012 0.000 1.074 302 R CA -0.010 56.048 56.100 -0.069 0.000 1.076 302 R CB 0.614 30.885 30.300 -0.048 0.000 0.993 302 R HN 0.344 nan 8.270 nan 0.000 0.459 303 S N 0.728 116.438 115.700 0.016 0.000 2.579 303 S HA -0.024 4.441 4.470 -0.009 0.000 0.275 303 S C 1.139 175.764 174.600 0.043 0.000 1.345 303 S CA -0.353 57.865 58.200 0.030 0.000 1.031 303 S CB 1.114 64.319 63.200 0.009 0.000 0.892 303 S HN 0.591 nan 8.310 nan 0.000 0.529 304 T N 3.712 118.290 114.554 0.039 0.000 2.881 304 T HA -0.091 4.254 4.350 -0.009 0.000 0.270 304 T C 1.651 176.339 174.700 -0.019 0.000 1.068 304 T CA 1.487 63.594 62.100 0.013 0.000 1.131 304 T CB -0.218 68.654 68.868 0.008 0.000 0.871 304 T HN 0.739 nan 8.240 nan 0.000 0.479 305 Q N 0.412 120.201 119.800 -0.018 0.000 2.436 305 Q HA 0.227 4.561 4.340 -0.009 0.000 0.209 305 Q C 0.954 176.927 176.000 -0.045 0.000 0.965 305 Q CA 0.561 56.343 55.803 -0.035 0.000 0.910 305 Q CB 0.212 28.934 28.738 -0.026 0.000 0.980 305 Q HN 0.395 nan 8.270 nan 0.000 0.491 306 A N 1.882 124.682 122.820 -0.033 0.000 3.370 306 A HA 0.316 4.631 4.320 -0.009 0.000 0.295 306 A C -2.618 174.938 177.584 -0.047 0.000 1.030 306 A CA -1.263 50.750 52.037 -0.040 0.000 0.883 306 A CB 0.420 19.408 19.000 -0.020 0.000 1.191 306 A HN -0.056 nan 8.150 nan 0.000 0.507 307 P HA 0.224 nan 4.420 nan 0.000 0.272 307 P C -0.090 177.118 177.300 -0.154 0.000 1.223 307 P CA -0.154 62.889 63.100 -0.096 0.000 0.784 307 P CB 1.063 32.682 31.700 -0.134 0.000 0.923 308 L N 3.484 124.583 121.223 -0.207 0.000 2.367 308 L HA 0.276 4.610 4.340 -0.009 0.000 0.275 308 L C -0.301 176.343 176.870 -0.376 0.000 1.129 308 L CA 0.100 54.736 54.840 -0.340 0.000 0.839 308 L CB -0.355 41.399 42.059 -0.508 0.000 1.133 308 L HN 0.195 nan 8.230 nan 0.000 0.453 309 I N 6.876 127.230 120.570 -0.361 0.000 2.371 309 I HA 0.304 4.469 4.170 -0.009 0.000 0.282 309 I C -0.209 175.687 176.117 -0.368 0.000 1.031 309 I CA -0.332 60.771 61.300 -0.327 0.000 1.180 309 I CB 0.810 38.664 38.000 -0.244 0.000 1.336 309 I HN 0.521 nan 8.210 nan 0.000 0.467 310 I N 5.999 126.320 120.570 -0.415 0.000 2.533 310 I HA 0.153 4.318 4.170 -0.009 0.000 0.284 310 I C 0.677 176.658 176.117 -0.226 0.000 1.109 310 I CA 0.063 61.139 61.300 -0.374 0.000 1.412 310 I CB 0.451 38.218 38.000 -0.387 0.000 1.396 310 I HN 0.559 nan 8.210 nan 0.000 0.543 311 R N 9.188 129.594 120.500 -0.157 0.000 2.272 311 R HA 0.395 4.730 4.340 -0.009 0.000 0.323 311 R C -2.543 173.725 176.300 -0.054 0.000 1.002 311 R CA -1.658 54.382 56.100 -0.100 0.000 0.900 311 R CB 1.002 31.251 30.300 -0.084 0.000 1.151 311 R HN 0.281 nan 8.270 nan 0.000 0.507 312 P HA 0.116 nan 4.420 nan 0.000 0.274 312 P C -0.806 176.501 177.300 0.011 0.000 1.231 312 P CA 0.031 63.111 63.100 -0.033 0.000 0.790 312 P CB 1.169 32.834 31.700 -0.058 0.000 0.951 313 D N -0.775 119.649 120.400 0.040 0.000 2.672 313 D HA 0.137 4.772 4.640 -0.009 0.000 0.287 313 D C -0.615 175.732 176.300 0.079 0.000 1.559 313 D CA -0.054 54.001 54.000 0.091 0.000 0.796 313 D CB 0.288 41.187 40.800 0.164 0.000 1.181 313 D HN 0.382 nan 8.370 nan 0.000 0.458 314 S N -1.924 113.800 115.700 0.041 0.000 2.636 314 S HA 0.773 5.238 4.470 -0.009 0.000 0.266 314 S C 0.311 174.929 174.600 0.031 0.000 1.147 314 S CA -0.383 57.837 58.200 0.032 0.000 0.815 314 S CB 1.280 64.490 63.200 0.017 0.000 1.119 314 S HN 0.692 nan 8.310 nan 0.000 0.470 315 G N 1.181 110.008 108.800 0.045 0.000 2.796 315 G HA2 -0.094 3.861 3.960 -0.009 0.000 0.571 315 G HA3 -0.094 3.861 3.960 -0.009 0.000 0.571 315 G C -0.503 174.437 174.900 0.066 0.000 1.370 315 G CA -0.240 44.901 45.100 0.069 0.000 0.856 315 G HN 1.375 nan 8.290 nan 0.000 0.538 316 N N 1.201 119.946 118.700 0.075 0.000 2.414 316 N HA 0.346 5.081 4.740 -0.009 0.000 0.268 316 N C -0.548 175.003 175.510 0.068 0.000 1.286 316 N CA -0.400 52.689 53.050 0.065 0.000 0.896 316 N CB 0.920 39.445 38.487 0.063 0.000 1.093 316 N HN 0.215 nan 8.380 nan 0.000 0.480 317 P HA -0.191 nan 4.420 nan 0.000 0.216 317 P C 1.260 178.600 177.300 0.067 0.000 1.153 317 P CA 0.751 63.889 63.100 0.062 0.000 0.858 317 P CB 0.137 31.874 31.700 0.061 0.000 0.789 318 L N -0.339 120.920 121.223 0.061 0.000 2.044 318 L HA -0.087 4.248 4.340 -0.009 0.000 0.205 318 L C 1.618 178.526 176.870 0.063 0.000 1.075 318 L CA 2.082 56.958 54.840 0.059 0.000 0.747 318 L CB -1.373 40.715 42.059 0.047 0.000 0.903 318 L HN -0.186 nan 8.230 nan 0.000 0.435 319 D N -0.670 119.772 120.400 0.069 0.000 2.117 319 D HA -0.164 4.470 4.640 -0.009 0.000 0.197 319 D C 2.017 178.387 176.300 0.116 0.000 0.987 319 D CA 1.893 55.940 54.000 0.079 0.000 0.829 319 D CB -0.332 40.513 40.800 0.075 0.000 0.961 319 D HN 0.410 nan 8.370 nan 0.000 0.460 320 T N 0.862 115.499 114.554 0.139 0.000 2.643 320 T HA -0.104 4.241 4.350 -0.009 0.000 0.264 320 T C 2.327 177.096 174.700 0.116 0.000 1.045 320 T CA 0.899 63.113 62.100 0.189 0.000 1.155 320 T CB -0.545 68.388 68.868 0.109 0.000 0.863 320 T HN -0.053 nan 8.240 nan 0.000 0.420 321 V N 1.704 121.642 119.914 0.040 0.000 2.278 321 V HA -0.197 3.918 4.120 -0.009 0.000 0.251 321 V C 2.540 178.590 176.094 -0.074 0.000 1.062 321 V CA 1.701 63.979 62.300 -0.037 0.000 1.038 321 V CB -0.731 31.067 31.823 -0.041 0.000 0.646 321 V HN 0.435 nan 8.190 nan 0.000 0.447 322 L N -0.660 120.552 121.223 -0.017 0.000 2.046 322 L HA -0.222 4.112 4.340 -0.009 0.000 0.208 322 L C 2.582 179.451 176.870 -0.002 0.000 1.077 322 L CA 2.003 56.832 54.840 -0.019 0.000 0.747 322 L CB -0.623 41.476 42.059 0.067 0.000 0.896 322 L HN 0.301 nan 8.230 nan 0.000 0.432 323 K N -0.071 120.365 120.400 0.061 0.000 2.097 323 K HA -0.125 4.189 4.320 -0.009 0.000 0.205 323 K C 2.052 178.728 176.600 0.127 0.000 1.050 323 K CA 0.901 57.238 56.287 0.082 0.000 0.938 323 K CB 0.098 32.610 32.500 0.020 0.000 0.718 323 K HN 0.037 nan 8.250 nan 0.000 0.442 324 V N 1.763 121.756 119.914 0.132 0.000 2.255 324 V HA -0.289 3.826 4.120 -0.009 0.000 0.247 324 V C 2.261 178.295 176.094 -0.100 0.000 1.051 324 V CA 1.744 64.074 62.300 0.049 0.000 1.018 324 V CB -0.333 31.478 31.823 -0.021 0.000 0.641 324 V HN 0.325 nan 8.190 nan 0.000 0.445 325 L N -0.647 120.394 121.223 -0.303 0.000 2.046 325 L HA -0.149 4.186 4.340 -0.009 0.000 0.208 325 L C 2.736 179.379 176.870 -0.379 0.000 1.077 325 L CA 1.335 55.763 54.840 -0.687 0.000 0.747 325 L CB -0.664 40.516 42.059 -1.464 0.000 0.896 325 L HN 0.301 nan 8.230 nan 0.000 0.432 326 E N 0.382 120.554 120.200 -0.046 0.000 2.031 326 E HA -0.200 4.144 4.350 -0.009 0.000 0.193 326 E C 2.281 178.989 176.600 0.179 0.000 0.994 326 E CA 1.331 57.866 56.400 0.224 0.000 0.800 326 E CB -0.321 29.496 29.700 0.195 0.000 0.752 326 E HN 0.474 nan 8.360 nan 0.000 0.447 327 I N 0.784 121.430 120.570 0.127 0.000 2.118 327 I HA -0.321 3.844 4.170 -0.009 0.000 0.241 327 I C 2.468 178.694 176.117 0.182 0.000 1.070 327 I CA 1.193 62.584 61.300 0.151 0.000 1.327 327 I CB -0.317 37.790 38.000 0.177 0.000 1.034 327 I HN 0.060 nan 8.210 nan 0.000 0.405 328 L N 0.050 121.371 121.223 0.163 0.000 2.156 328 L HA -0.050 4.285 4.340 -0.009 0.000 0.208 328 L C 2.560 179.623 176.870 0.323 0.000 1.095 328 L CA 1.203 56.196 54.840 0.255 0.000 0.770 328 L CB -0.865 41.247 42.059 0.088 0.000 0.914 328 L HN 0.300 nan 8.230 nan 0.000 0.439 329 G N -0.384 108.590 108.800 0.290 0.000 2.509 329 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.218 329 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.218 329 G C 1.624 176.690 174.900 0.276 0.000 1.124 329 G CA 0.301 45.636 45.100 0.391 0.000 0.776 329 G HN 0.293 nan 8.290 nan 0.000 0.547 330 K N -0.424 120.110 120.400 0.224 0.000 2.361 330 K HA 0.140 4.455 4.320 -0.009 0.000 0.194 330 K C 1.602 178.259 176.600 0.096 0.000 1.032 330 K CA 0.063 56.437 56.287 0.145 0.000 1.048 330 K CB 0.366 32.941 32.500 0.125 0.000 0.842 330 K HN -0.019 nan 8.250 nan 0.000 0.526 331 K N -0.279 120.186 120.400 0.108 0.000 2.354 331 K HA 0.200 4.515 4.320 -0.009 0.000 0.194 331 K C -0.042 176.373 176.600 -0.309 0.000 1.045 331 K CA 0.419 56.652 56.287 -0.090 0.000 1.026 331 K CB 0.528 32.963 32.500 -0.109 0.000 0.866 331 K HN -0.061 nan 8.250 nan 0.000 0.530 332 F N 0.995 121.017 119.950 0.119 0.000 2.577 332 F HA 0.342 4.864 4.527 -0.009 0.000 0.318 332 F C -2.237 173.628 175.800 0.109 0.000 1.065 332 F CA -2.747 55.331 58.000 0.130 0.000 0.929 332 F CB 1.525 40.604 39.000 0.132 0.000 1.237 332 F HN -0.298 nan 8.300 nan 0.000 0.468 333 P HA 0.087 nan 4.420 nan 0.000 0.268 333 P C -0.719 176.664 177.300 0.139 0.000 1.282 333 P CA 0.155 63.364 63.100 0.182 0.000 0.880 333 P CB 0.602 32.406 31.700 0.174 0.000 0.971 334 V N 4.051 124.042 119.914 0.129 0.000 2.481 334 V HA 0.520 4.635 4.120 -0.009 0.000 0.286 334 V C 0.052 176.176 176.094 0.052 0.000 1.042 334 V CA -0.091 62.273 62.300 0.106 0.000 0.928 334 V CB 1.506 33.428 31.823 0.165 0.000 0.986 334 V HN 0.544 nan 8.190 nan 0.000 0.462 335 T N 4.161 118.737 114.554 0.035 0.000 2.925 335 T HA 0.491 4.836 4.350 -0.009 0.000 0.285 335 T C -0.450 174.249 174.700 -0.001 0.000 1.021 335 T CA -0.504 61.604 62.100 0.014 0.000 1.042 335 T CB 1.449 70.325 68.868 0.013 0.000 1.037 335 T HN 0.991 nan 8.240 nan 0.000 0.481 336 E N 3.412 123.603 120.200 -0.015 0.000 2.166 336 E HA 0.290 4.635 4.350 -0.009 0.000 0.275 336 E C -0.103 176.496 176.600 -0.002 0.000 0.941 336 E CA -0.660 55.722 56.400 -0.029 0.000 0.784 336 E CB 0.779 30.442 29.700 -0.061 0.000 1.115 336 E HN 0.764 nan 8.360 nan 0.000 0.399 337 N N 1.510 120.226 118.700 0.026 0.000 2.267 337 N HA -0.047 4.688 4.740 -0.009 0.000 0.226 337 N C 0.608 176.141 175.510 0.038 0.000 1.314 337 N CA 0.116 53.198 53.050 0.054 0.000 0.887 337 N CB 0.512 39.073 38.487 0.124 0.000 1.120 337 N HN 0.432 nan 8.380 nan 0.000 0.440 338 S N 0.251 115.977 115.700 0.042 0.000 2.507 338 S HA -0.039 4.426 4.470 -0.009 0.000 0.235 338 S C 0.969 175.599 174.600 0.049 0.000 0.988 338 S CA 0.919 59.139 58.200 0.033 0.000 0.944 338 S CB 0.067 63.285 63.200 0.028 0.000 0.762 338 S HN 0.457 nan 8.310 nan 0.000 0.526 339 K N 0.040 120.498 120.400 0.096 0.000 2.353 339 K HA 0.279 4.594 4.320 -0.009 0.000 0.195 339 K C 1.322 177.994 176.600 0.121 0.000 1.031 339 K CA 0.655 57.038 56.287 0.160 0.000 1.079 339 K CB 0.550 33.206 32.500 0.260 0.000 0.857 339 K HN 0.401 nan 8.250 nan 0.000 0.535 340 G N 1.148 109.960 108.800 0.020 0.000 2.176 340 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.232 340 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.232 340 G C -0.307 174.417 174.900 -0.293 0.000 0.986 340 G CA -0.194 44.809 45.100 -0.161 0.000 0.643 340 G HN 0.220 nan 8.290 nan 0.000 0.522 341 Y N 1.175 121.448 120.300 -0.045 0.000 2.320 341 Y HA 0.583 5.128 4.550 -0.009 0.000 0.324 341 Y C 1.123 176.973 175.900 -0.082 0.000 1.190 341 Y CA -0.514 57.549 58.100 -0.061 0.000 1.215 341 Y CB 0.931 39.391 38.460 0.000 0.000 1.221 341 Y HN -0.004 nan 8.280 nan 0.000 0.486 342 K N 2.523 122.899 120.400 -0.041 0.000 2.185 342 K HA 0.483 4.798 4.320 -0.009 0.000 0.271 342 K C -1.371 175.292 176.600 0.105 0.000 1.013 342 K CA -0.666 55.541 56.287 -0.134 0.000 0.943 342 K CB 0.957 33.085 32.500 -0.620 0.000 0.998 342 K HN 0.406 nan 8.250 nan 0.000 0.468 343 L N 3.381 124.677 121.223 0.122 0.000 2.476 343 L HA 0.271 4.605 4.340 -0.009 0.000 0.269 343 L C -1.289 175.659 176.870 0.130 0.000 0.965 343 L CA -0.842 54.089 54.840 0.151 0.000 0.845 343 L CB 1.253 43.356 42.059 0.074 0.000 1.259 343 L HN 0.378 nan 8.230 nan 0.000 0.403 344 L N 6.519 127.815 121.223 0.121 0.000 2.499 344 L HA 0.282 4.616 4.340 -0.009 0.000 0.281 344 L C -1.791 174.997 176.870 -0.137 0.000 1.234 344 L CA -1.079 53.756 54.840 -0.008 0.000 0.839 344 L CB -0.646 41.345 42.059 -0.113 0.000 1.104 344 L HN 0.532 nan 8.230 nan 0.000 0.500 345 P HA 0.096 nan 4.420 nan 0.000 0.269 345 P C -2.145 174.774 177.300 -0.636 0.000 1.215 345 P CA -1.239 61.581 63.100 -0.467 0.000 0.780 345 P CB -0.177 31.116 31.700 -0.678 0.000 0.898 346 P HA -0.148 nan 4.420 nan 0.000 0.223 346 P C 0.824 177.977 177.300 -0.245 0.000 1.144 346 P CA 1.599 64.538 63.100 -0.268 0.000 0.783 346 P CB -0.507 31.125 31.700 -0.113 0.000 0.771 347 Y N -1.901 118.337 120.300 -0.103 0.000 2.461 347 Y HA 0.569 5.114 4.550 -0.009 0.000 0.277 347 Y C 0.417 176.175 175.900 -0.237 0.000 1.182 347 Y CA -1.199 56.816 58.100 -0.142 0.000 1.276 347 Y CB -0.572 37.825 38.460 -0.106 0.000 1.087 347 Y HN -0.224 nan 8.280 nan 0.000 0.519 348 L N 1.729 122.750 121.223 -0.337 0.000 2.476 348 L HA 0.625 4.960 4.340 -0.009 0.000 0.269 348 L C -1.252 175.414 176.870 -0.339 0.000 0.965 348 L CA -0.896 53.718 54.840 -0.376 0.000 0.845 348 L CB 1.315 43.038 42.059 -0.560 0.000 1.259 348 L HN 0.014 nan 8.230 nan 0.000 0.403 349 R N 2.709 123.022 120.500 -0.312 0.000 2.922 349 R HA 0.839 5.174 4.340 -0.009 0.000 0.256 349 R C -1.523 174.602 176.300 -0.293 0.000 1.138 349 R CA -0.891 55.048 56.100 -0.268 0.000 0.995 349 R CB 2.131 32.303 30.300 -0.214 0.000 1.226 349 R HN 0.347 nan 8.270 nan 0.000 0.481 350 V N 1.327 121.078 119.914 -0.271 0.000 2.789 350 V HA 0.548 4.662 4.120 -0.009 0.000 0.311 350 V C -0.480 175.445 176.094 -0.282 0.000 1.073 350 V CA -0.852 61.281 62.300 -0.278 0.000 0.921 350 V CB 2.421 34.072 31.823 -0.287 0.000 1.009 350 V HN 0.616 nan 8.190 nan 0.000 0.426 351 I N 3.274 123.696 120.570 -0.246 0.000 2.447 351 I HA 0.530 4.695 4.170 -0.009 0.000 0.287 351 I C -0.612 175.388 176.117 -0.196 0.000 1.023 351 I CA -0.548 60.608 61.300 -0.239 0.000 1.083 351 I CB 1.779 39.694 38.000 -0.142 0.000 1.245 351 I HN 0.775 nan 8.210 nan 0.000 0.434 352 Q N 5.750 125.383 119.800 -0.278 0.000 2.390 352 Q HA 0.493 4.828 4.340 -0.009 0.000 0.249 352 Q C 0.010 175.986 176.000 -0.041 0.000 0.996 352 Q CA -0.207 55.517 55.803 -0.132 0.000 0.899 352 Q CB 1.495 30.157 28.738 -0.126 0.000 1.216 352 Q HN 0.746 nan 8.270 nan 0.000 0.465 353 G N 3.132 111.954 108.800 0.037 0.000 3.899 353 G HA2 0.157 4.112 3.960 -0.009 0.000 0.293 353 G HA3 0.157 4.112 3.960 -0.009 0.000 0.293 353 G C -0.786 174.196 174.900 0.137 0.000 1.054 353 G CA -0.268 44.862 45.100 0.050 0.000 0.846 353 G HN 0.621 nan 8.290 nan 0.000 0.525 354 D N -1.072 119.386 120.400 0.097 0.000 2.649 354 D HA 0.467 5.102 4.640 -0.009 0.000 0.249 354 D C 1.026 177.364 176.300 0.063 0.000 1.112 354 D CA 0.283 54.339 54.000 0.093 0.000 0.850 354 D CB 1.200 42.055 40.800 0.091 0.000 1.399 354 D HN 0.241 nan 8.370 nan 0.000 0.503 355 G N 2.205 111.037 108.800 0.052 0.000 2.198 355 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.260 355 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.260 355 G C 0.035 174.944 174.900 0.015 0.000 1.025 355 G CA 0.317 45.438 45.100 0.035 0.000 0.769 355 G HN 0.577 nan 8.290 nan 0.000 0.507 356 V N 1.769 121.683 119.914 0.001 0.000 2.368 356 V HA 0.572 4.687 4.120 -0.009 0.000 0.266 356 V C 0.262 176.316 176.094 -0.067 0.000 1.045 356 V CA 0.155 62.430 62.300 -0.042 0.000 0.899 356 V CB 1.150 32.948 31.823 -0.042 0.000 1.006 356 V HN 0.612 nan 8.190 nan 0.000 0.470 357 D N 3.189 123.547 120.400 -0.070 0.000 2.714 357 D HA 0.302 4.937 4.640 -0.009 0.000 0.278 357 D C 1.042 177.293 176.300 -0.081 0.000 1.102 357 D CA -0.902 53.063 54.000 -0.058 0.000 1.108 357 D CB 1.189 41.983 40.800 -0.011 0.000 1.444 357 D HN 0.254 nan 8.370 nan 0.000 0.568 358 I N -0.031 120.516 120.570 -0.038 0.000 2.194 358 I HA -0.289 3.875 4.170 -0.009 0.000 0.246 358 I C 1.154 177.229 176.117 -0.069 0.000 1.093 358 I CA 1.478 62.749 61.300 -0.048 0.000 1.355 358 I CB -0.132 37.879 38.000 0.018 0.000 1.046 358 I HN 0.249 nan 8.210 nan 0.000 0.413 359 N N 0.317 118.993 118.700 -0.039 0.000 2.106 359 N HA -0.167 4.568 4.740 -0.009 0.000 0.188 359 N C 1.897 177.368 175.510 -0.065 0.000 1.029 359 N CA 2.237 55.263 53.050 -0.040 0.000 0.848 359 N CB -0.874 37.607 38.487 -0.010 0.000 1.007 359 N HN 0.538 nan 8.380 nan 0.000 0.423 360 T N -0.581 113.931 114.554 -0.070 0.000 2.985 360 T HA 0.013 4.358 4.350 -0.009 0.000 0.266 360 T C 2.050 176.660 174.700 -0.149 0.000 1.076 360 T CA 0.277 62.332 62.100 -0.076 0.000 1.135 360 T CB -0.410 68.433 68.868 -0.041 0.000 0.890 360 T HN 0.044 nan 8.240 nan 0.000 0.480 361 L N 1.361 122.440 121.223 -0.242 0.000 2.012 361 L HA -0.076 4.259 4.340 -0.009 0.000 0.210 361 L C 2.769 179.409 176.870 -0.383 0.000 1.073 361 L CA 2.216 56.778 54.840 -0.463 0.000 0.748 361 L CB -0.917 40.845 42.059 -0.495 0.000 0.891 361 L HN 0.299 nan 8.230 nan 0.000 0.431 362 Q N 0.099 119.746 119.800 -0.254 0.000 2.061 362 Q HA -0.255 4.080 4.340 -0.009 0.000 0.204 362 Q C 2.047 177.916 176.000 -0.218 0.000 0.984 362 Q CA 2.343 58.010 55.803 -0.226 0.000 0.846 362 Q CB -0.302 28.364 28.738 -0.120 0.000 0.902 362 Q HN 0.676 nan 8.270 nan 0.000 0.421 363 E N -0.320 119.798 120.200 -0.137 0.000 2.110 363 E HA -0.135 4.210 4.350 -0.009 0.000 0.193 363 E C 2.019 178.573 176.600 -0.076 0.000 0.988 363 E CA 1.312 57.662 56.400 -0.083 0.000 0.804 363 E CB -0.152 29.523 29.700 -0.041 0.000 0.745 363 E HN 0.453 nan 8.360 nan 0.000 0.458 364 I N 0.830 121.352 120.570 -0.080 0.000 2.202 364 I HA -0.236 3.929 4.170 -0.009 0.000 0.242 364 I C 2.585 178.689 176.117 -0.023 0.000 1.091 364 I CA 0.952 62.253 61.300 0.001 0.000 1.368 364 I CB -0.451 37.622 38.000 0.122 0.000 1.058 364 I HN 0.080 nan 8.210 nan 0.000 0.410 365 V N -0.779 119.038 119.914 -0.162 0.000 2.407 365 V HA -0.227 3.888 4.120 -0.009 0.000 0.248 365 V C 2.361 178.235 176.094 -0.367 0.000 1.055 365 V CA 2.081 64.218 62.300 -0.273 0.000 1.049 365 V CB -0.876 30.648 31.823 -0.499 0.000 0.662 365 V HN 0.413 nan 8.190 nan 0.000 0.455 366 E N 2.196 122.146 120.200 -0.416 0.000 2.072 366 E HA 0.109 4.453 4.350 -0.009 0.000 0.191 366 E C 1.548 178.174 176.600 0.044 0.000 0.985 366 E CA 1.016 57.344 56.400 -0.120 0.000 0.801 366 E CB -0.927 28.744 29.700 -0.048 0.000 0.750 366 E HN 0.738 nan 8.360 nan 0.000 0.452 370 Q N 1.023 120.961 119.800 0.231 0.000 2.170 370 Q HA -0.038 4.297 4.340 -0.009 0.000 0.203 370 Q C 0.363 176.446 176.000 0.138 0.000 0.976 370 Q CA 1.168 57.071 55.803 0.166 0.000 0.858 370 Q CB 0.192 29.007 28.738 0.129 0.000 0.907 370 Q HN 0.059 nan 8.270 nan 0.000 0.433 374 S N 2.799 118.724 115.700 0.375 0.000 2.572 374 S HA 0.175 4.639 4.470 -0.009 0.000 0.279 374 S C 1.003 175.684 174.600 0.136 0.000 1.341 374 S CA -0.118 58.182 58.200 0.166 0.000 1.043 374 S CB 0.481 63.774 63.200 0.155 0.000 0.887 374 S HN 0.438 nan 8.310 nan 0.000 0.516 375 I N 3.564 124.174 120.570 0.066 0.000 3.111 375 I HA -0.055 4.110 4.170 -0.009 0.000 0.272 375 I C 2.219 178.369 176.117 0.055 0.000 1.268 375 I CA 0.774 62.123 61.300 0.082 0.000 1.467 375 I CB -1.630 36.439 38.000 0.114 0.000 1.087 375 I HN 0.833 nan 8.210 nan 0.000 0.467 376 E N 1.067 121.295 120.200 0.046 0.000 2.265 376 E HA -0.229 4.115 4.350 -0.009 0.000 0.196 376 E C 1.247 177.844 176.600 -0.006 0.000 0.996 376 E CA 1.290 57.706 56.400 0.025 0.000 0.832 376 E CB -0.675 29.040 29.700 0.025 0.000 0.756 376 E HN 0.546 nan 8.360 nan 0.000 0.491 377 N N 0.368 119.070 118.700 0.003 0.000 2.459 377 N HA 0.100 4.835 4.740 -0.009 0.000 0.181 377 N C 0.237 175.663 175.510 -0.141 0.000 1.046 377 N CA 0.482 53.499 53.050 -0.054 0.000 0.904 377 N CB 0.303 38.782 38.487 -0.013 0.000 0.964 377 N HN 0.188 nan 8.380 nan 0.000 0.444 378 I N -0.394 120.088 120.570 -0.146 0.000 2.689 378 I HA 0.595 4.760 4.170 -0.009 0.000 0.299 378 I C -1.429 174.525 176.117 -0.271 0.000 1.059 378 I CA -0.932 60.196 61.300 -0.286 0.000 1.055 378 I CB 1.709 39.463 38.000 -0.410 0.000 1.243 378 I HN -0.140 nan 8.210 nan 0.000 0.425 379 A N 5.230 127.823 122.820 -0.378 0.000 2.430 379 A HA 0.854 5.169 4.320 -0.009 0.000 0.300 379 A C -1.702 175.552 177.584 -0.550 0.000 1.124 379 A CA -0.392 51.484 52.037 -0.267 0.000 0.766 379 A CB 1.077 20.022 19.000 -0.092 0.000 1.328 379 A HN 0.525 nan 8.150 nan 0.000 0.424 380 F N -0.409 119.474 119.950 -0.110 0.000 2.561 380 F HA 0.683 5.205 4.527 -0.008 0.000 0.321 380 F C 0.852 176.454 175.800 -0.329 0.000 1.065 380 F CA -0.287 57.597 58.000 -0.194 0.000 0.934 380 F CB 2.613 41.502 39.000 -0.186 0.000 1.215 380 F HN 0.743 nan 8.300 nan 0.000 0.471 381 G N 0.095 108.664 108.800 -0.386 0.000 2.495 381 G HA2 0.537 4.492 3.960 -0.009 0.000 0.318 381 G HA3 0.537 4.492 3.960 -0.009 0.000 0.318 381 G C -1.674 172.743 174.900 -0.805 0.000 1.257 381 G CA -0.722 43.669 45.100 -1.182 0.000 0.962 381 G HN 0.619 nan 8.290 nan 0.000 0.483 382 S N 0.046 115.339 115.700 -0.678 0.000 2.548 382 S HA 0.748 5.212 4.470 -0.009 0.000 0.276 382 S C 0.602 175.122 174.600 -0.133 0.000 1.129 382 S CA 0.222 58.245 58.200 -0.295 0.000 0.931 382 S CB 1.519 64.578 63.200 -0.236 0.000 1.068 382 S HN 1.086 nan 8.310 nan 0.000 0.480 383 G N 2.782 111.588 108.800 0.010 0.000 2.583 383 G HA2 0.380 4.335 3.960 -0.009 0.000 0.214 383 G HA3 0.380 4.335 3.960 -0.009 0.000 0.214 383 G C 1.269 176.204 174.900 0.059 0.000 2.072 383 G CA 0.458 45.619 45.100 0.101 0.000 0.745 383 G HN 1.007 nan 8.290 nan 0.000 0.762 384 G N 0.675 109.516 108.800 0.070 0.000 2.442 384 G HA2 0.071 4.026 3.960 -0.009 0.000 0.219 384 G HA3 0.071 4.026 3.960 -0.009 0.000 0.219 384 G C 1.761 176.693 174.900 0.052 0.000 1.141 384 G CA 1.646 46.785 45.100 0.065 0.000 0.763 384 G HN 0.760 nan 8.290 nan 0.000 0.554 385 G N 0.675 109.494 108.800 0.031 0.000 2.442 385 G HA2 -0.168 3.786 3.960 -0.009 0.000 0.219 385 G HA3 -0.168 3.786 3.960 -0.009 0.000 0.219 385 G C 1.721 176.625 174.900 0.007 0.000 1.141 385 G CA 1.071 46.183 45.100 0.019 0.000 0.763 385 G HN 0.410 nan 8.290 nan 0.000 0.554 386 L N -0.434 120.770 121.223 -0.032 0.000 2.131 386 L HA 0.305 4.640 4.340 -0.009 0.000 0.206 386 L C 2.217 179.069 176.870 -0.029 0.000 1.087 386 L CA 1.364 56.160 54.840 -0.075 0.000 0.767 386 L CB 0.048 41.983 42.059 -0.206 0.000 0.917 386 L HN 0.202 nan 8.230 nan 0.000 0.441 387 L N -2.330 118.908 121.223 0.025 0.000 2.840 387 L HA 0.213 4.548 4.340 -0.009 0.000 0.249 387 L C 1.626 178.620 176.870 0.208 0.000 1.119 387 L CA 0.110 55.010 54.840 0.099 0.000 0.930 387 L CB 0.338 42.444 42.059 0.079 0.000 1.295 387 L HN 0.226 nan 8.230 nan 0.000 0.534 388 Q N 0.538 120.428 119.800 0.150 0.000 2.404 388 Q HA 0.090 4.424 4.340 -0.009 0.000 0.262 388 Q C 1.162 177.253 176.000 0.152 0.000 0.846 388 Q CA 0.594 56.487 55.803 0.151 0.000 0.978 388 Q CB 0.605 29.402 28.738 0.098 0.000 1.156 388 Q HN 0.017 nan 8.270 nan 0.000 0.548 389 K N 1.051 121.523 120.400 0.121 0.000 3.233 389 K HA 0.220 4.535 4.320 -0.009 0.000 0.283 389 K C -1.041 175.634 176.600 0.125 0.000 1.209 389 K CA 0.070 56.418 56.287 0.103 0.000 1.197 389 K CB -0.609 31.935 32.500 0.072 0.000 1.431 389 K HN 0.157 nan 8.250 nan 0.000 0.326 390 L N -0.389 120.951 121.223 0.195 0.000 2.445 390 L HA 0.417 4.751 4.340 -0.009 0.000 0.262 390 L C -0.478 176.592 176.870 0.332 0.000 0.974 390 L CA -0.833 54.159 54.840 0.253 0.000 0.822 390 L CB 2.588 44.837 42.059 0.316 0.000 1.339 390 L HN 0.019 nan 8.230 nan 0.000 0.409 391 T N -0.537 114.108 114.554 0.153 0.000 2.887 391 T HA 0.316 4.661 4.350 -0.009 0.000 0.292 391 T C 0.534 174.917 174.700 -0.529 0.000 1.087 391 T CA -0.658 61.323 62.100 -0.198 0.000 1.009 391 T CB 2.569 71.345 68.868 -0.154 0.000 1.203 391 T HN 0.555 nan 8.240 nan 0.000 0.518 392 R N 0.312 120.178 120.500 -1.057 0.000 2.236 392 R HA -0.035 4.300 4.340 -0.009 0.000 0.208 392 R C 0.807 176.891 176.300 -0.360 0.000 1.036 392 R CA 1.125 56.681 56.100 -0.906 0.000 1.001 392 R CB 0.017 29.628 30.300 -1.148 0.000 0.896 392 R HN 0.529 nan 8.270 nan 0.000 0.464 393 D N 0.646 120.878 120.400 -0.281 0.000 2.269 393 D HA -0.172 4.463 4.640 -0.009 0.000 0.208 393 D C 1.824 178.056 176.300 -0.113 0.000 0.963 393 D CA 0.467 54.371 54.000 -0.159 0.000 0.864 393 D CB -0.047 40.677 40.800 -0.126 0.000 0.936 393 D HN 0.278 nan 8.370 nan 0.000 0.505 394 L N 0.154 121.304 121.223 -0.122 0.000 2.012 394 L HA -0.132 4.203 4.340 -0.009 0.000 0.210 394 L C 1.860 178.650 176.870 -0.134 0.000 1.073 394 L CA 1.317 56.072 54.840 -0.141 0.000 0.748 394 L CB 0.051 41.993 42.059 -0.195 0.000 0.891 394 L HN -0.029 nan 8.230 nan 0.000 0.431 395 L N -1.279 119.895 121.223 -0.083 0.000 2.766 395 L HA 0.210 4.545 4.340 -0.009 0.000 0.242 395 L C 0.157 177.013 176.870 -0.022 0.000 1.136 395 L CA -0.128 54.696 54.840 -0.027 0.000 0.933 395 L CB -0.150 41.926 42.059 0.028 0.000 1.241 395 L HN 0.304 nan 8.230 nan 0.000 0.522 396 N N -0.182 118.484 118.700 -0.057 0.000 2.714 396 N HA -0.171 4.564 4.740 -0.009 0.000 0.253 396 N C -0.214 175.220 175.510 -0.126 0.000 1.024 396 N CA -0.123 52.877 53.050 -0.084 0.000 0.726 396 N CB -1.187 37.263 38.487 -0.062 0.000 0.908 396 N HN 0.301 nan 8.380 nan 0.000 0.542 397 C N 0.729 119.964 119.300 -0.108 0.000 2.648 397 C HA 0.452 4.906 4.460 -0.009 0.000 0.415 397 C C 1.077 175.885 174.990 -0.303 0.000 1.366 397 C CA -0.176 58.712 59.018 -0.216 0.000 1.756 397 C CB 0.341 28.199 27.740 0.197 0.000 2.549 397 C HN 0.457 nan 8.230 nan 0.000 0.597 398 S N 2.160 117.486 115.700 -0.624 0.000 2.543 398 S HA 0.677 5.142 4.470 -0.009 0.000 0.271 398 S C -1.334 172.996 174.600 -0.450 0.000 1.148 398 S CA -0.415 57.563 58.200 -0.370 0.000 0.914 398 S CB 0.892 63.936 63.200 -0.260 0.000 1.096 398 S HN 0.598 nan 8.310 nan 0.000 0.471 399 F N 4.536 124.312 119.950 -0.291 0.000 2.477 399 F HA 0.694 5.216 4.527 -0.010 0.000 0.335 399 F C -0.489 175.173 175.800 -0.230 0.000 1.130 399 F CA -0.352 57.513 58.000 -0.224 0.000 0.948 399 F CB 0.842 39.890 39.000 0.079 0.000 1.154 399 F HN 0.426 nan 8.300 nan 0.000 0.439 400 K N 5.589 125.614 120.400 -0.625 0.000 2.502 400 K HA 0.311 4.625 4.320 -0.009 0.000 0.257 400 K C -1.571 174.884 176.600 -0.241 0.000 0.938 400 K CA -0.901 55.203 56.287 -0.304 0.000 0.819 400 K CB 2.100 34.469 32.500 -0.218 0.000 1.333 400 K HN 0.695 nan 8.250 nan 0.000 0.434 401 C N 2.099 121.407 119.300 0.013 0.000 2.632 401 C HA 0.183 4.638 4.460 -0.009 0.000 0.415 401 C C 1.637 176.772 174.990 0.241 0.000 1.332 401 C CA 0.297 59.390 59.018 0.124 0.000 1.874 401 C CB -0.817 27.034 27.740 0.186 0.000 2.596 401 C HN 0.932 nan 8.230 nan 0.000 0.590 402 S N 3.254 119.162 115.700 0.347 0.000 2.604 402 S HA 0.234 4.699 4.470 -0.009 0.000 0.235 402 S C -0.353 174.480 174.600 0.389 0.000 1.043 402 S CA -0.166 58.256 58.200 0.371 0.000 0.997 402 S CB 0.075 63.477 63.200 0.337 0.000 0.956 402 S HN 0.942 nan 8.310 nan 0.000 0.535 403 Y N 1.383 121.832 120.300 0.250 0.000 2.436 403 Y HA 0.566 5.111 4.550 -0.009 0.000 0.327 403 Y C -1.380 174.602 175.900 0.135 0.000 1.138 403 Y CA -1.010 57.166 58.100 0.127 0.000 1.042 403 Y CB 1.935 40.357 38.460 -0.064 0.000 1.302 403 Y HN 0.352 nan 8.280 nan 0.000 0.439 404 V N 3.650 123.284 119.914 -0.466 0.000 3.007 404 V HA 0.902 5.017 4.120 -0.009 0.000 0.311 404 V C -1.960 173.787 176.094 -0.578 0.000 1.120 404 V CA -0.899 61.177 62.300 -0.373 0.000 0.980 404 V CB 1.714 33.464 31.823 -0.122 0.000 1.033 404 V HN 0.594 nan 8.190 nan 0.000 0.429 405 V N 2.712 122.422 119.914 -0.340 0.000 2.417 405 V HA 0.705 4.820 4.120 -0.009 0.000 0.291 405 V C 0.147 176.152 176.094 -0.148 0.000 1.024 405 V CA 0.012 62.171 62.300 -0.236 0.000 0.861 405 V CB 1.597 33.344 31.823 -0.128 0.000 0.985 405 V HN 1.112 nan 8.190 nan 0.000 0.436 406 T N 4.189 118.669 114.554 -0.123 0.000 2.881 406 T HA 0.395 4.740 4.350 -0.009 0.000 0.290 406 T C 0.151 174.807 174.700 -0.072 0.000 1.000 406 T CA -0.476 61.566 62.100 -0.097 0.000 0.978 406 T CB 0.885 69.704 68.868 -0.081 0.000 0.997 406 T HN 0.719 nan 8.240 nan 0.000 0.443 407 N N 1.948 120.608 118.700 -0.066 0.000 2.727 407 N HA -0.239 4.496 4.740 -0.009 0.000 0.249 407 N C 1.158 176.647 175.510 -0.036 0.000 1.048 407 N CA 1.495 54.517 53.050 -0.047 0.000 0.714 407 N CB -1.231 37.233 38.487 -0.039 0.000 0.959 407 N HN 1.329 nan 8.380 nan 0.000 0.544 408 G N -1.505 107.273 108.800 -0.037 0.000 2.220 408 G HA2 -0.335 3.620 3.960 -0.009 0.000 0.269 408 G HA3 -0.335 3.620 3.960 -0.009 0.000 0.269 408 G C 0.061 174.949 174.900 -0.019 0.000 0.977 408 G CA 0.795 45.882 45.100 -0.022 0.000 0.634 408 G HN 0.451 nan 8.290 nan 0.000 0.539 409 L N 1.057 122.260 121.223 -0.034 0.000 2.296 409 L HA 0.674 5.009 4.340 -0.009 0.000 0.286 409 L C 1.043 177.869 176.870 -0.073 0.000 1.023 409 L CA -0.567 54.254 54.840 -0.031 0.000 0.812 409 L CB 1.649 43.693 42.059 -0.024 0.000 1.223 409 L HN 0.144 nan 8.230 nan 0.000 0.421 410 G N 3.872 112.638 108.800 -0.057 0.000 2.390 410 G HA2 0.579 4.534 3.960 -0.009 0.000 0.270 410 G HA3 0.579 4.534 3.960 -0.009 0.000 0.270 410 G C -0.444 174.376 174.900 -0.133 0.000 1.211 410 G CA -0.357 44.626 45.100 -0.195 0.000 0.842 410 G HN 0.670 nan 8.290 nan 0.000 0.519 411 I N -0.779 119.630 120.570 -0.268 0.000 2.545 411 I HA 0.417 4.582 4.170 -0.009 0.000 0.292 411 I C -0.539 175.574 176.117 -0.007 0.000 1.040 411 I CA -1.236 60.019 61.300 -0.076 0.000 1.068 411 I CB 2.293 40.265 38.000 -0.047 0.000 1.251 411 I HN 0.362 nan 8.210 nan 0.000 0.424 412 N N 4.114 122.891 118.700 0.128 0.000 2.470 412 N HA 0.433 5.168 4.740 -0.009 0.000 0.268 412 N C -0.935 174.715 175.510 0.233 0.000 1.136 412 N CA -0.511 52.659 53.050 0.199 0.000 0.961 412 N CB 1.825 40.402 38.487 0.150 0.000 1.067 412 N HN 0.358 nan 8.380 nan 0.000 0.468 413 V N 3.371 123.443 119.914 0.263 0.000 2.715 413 V HA 0.700 4.815 4.120 -0.009 0.000 0.310 413 V C -0.548 175.780 176.094 0.390 0.000 1.054 413 V CA -0.587 61.867 62.300 0.258 0.000 0.928 413 V CB 0.908 32.831 31.823 0.166 0.000 1.007 413 V HN 0.681 nan 8.190 nan 0.000 0.437 414 F N 2.230 122.226 119.950 0.077 0.000 2.769 414 F HA 0.670 5.192 4.527 -0.008 0.000 0.313 414 F C -1.158 174.677 175.800 0.058 0.000 1.146 414 F CA -1.338 56.707 58.000 0.076 0.000 0.934 414 F CB 1.453 40.491 39.000 0.062 0.000 1.283 414 F HN 0.499 nan 8.300 nan 0.000 0.443 415 K N 0.907 121.359 120.400 0.086 0.000 2.208 415 K HA 0.710 5.025 4.320 -0.009 0.000 0.247 415 K C -1.792 174.916 176.600 0.180 0.000 0.953 415 K CA -0.714 55.565 56.287 -0.013 0.000 0.837 415 K CB 2.202 34.712 32.500 0.017 0.000 1.131 415 K HN 0.705 nan 8.250 nan 0.000 0.431 416 D N 2.384 122.847 120.400 0.106 0.000 2.934 416 D HA 0.276 4.911 4.640 -0.009 0.000 0.249 416 D C -2.592 173.760 176.300 0.086 0.000 1.293 416 D CA -1.165 52.940 54.000 0.174 0.000 0.812 416 D CB 0.760 41.769 40.800 0.348 0.000 1.439 416 D HN 0.402 nan 8.370 nan 0.000 0.555 417 P HA 0.036 nan 4.420 nan 0.000 0.267 417 P C 1.205 178.525 177.300 0.034 0.000 1.205 417 P CA -0.426 62.693 63.100 0.031 0.000 0.765 417 P CB 1.504 33.218 31.700 0.023 0.000 0.828 418 V N 3.370 123.299 119.914 0.026 0.000 2.392 418 V HA -0.256 3.859 4.120 -0.009 0.000 0.249 418 V C 1.774 177.880 176.094 0.021 0.000 1.059 418 V CA 2.683 64.998 62.300 0.025 0.000 1.051 418 V CB -0.934 30.900 31.823 0.019 0.000 0.658 418 V HN 0.699 nan 8.190 nan 0.000 0.455 419 A N -1.337 121.493 122.820 0.016 0.000 2.251 419 A HA 0.149 4.464 4.320 -0.009 0.000 0.209 419 A C 0.767 178.359 177.584 0.014 0.000 1.187 419 A CA 0.793 52.838 52.037 0.013 0.000 0.823 419 A CB -0.086 18.919 19.000 0.008 0.000 0.846 419 A HN 0.570 nan 8.150 nan 0.000 0.486 420 D N -1.398 119.013 120.400 0.018 0.000 2.411 420 D HA 0.278 4.912 4.640 -0.009 0.000 0.239 420 D C -2.515 173.801 176.300 0.026 0.000 1.307 420 D CA -1.288 52.723 54.000 0.018 0.000 0.930 420 D CB 1.249 42.057 40.800 0.013 0.000 1.395 420 D HN -0.102 nan 8.370 nan 0.000 0.536 421 P HA -0.037 nan 4.420 nan 0.000 0.221 421 P C 1.044 178.362 177.300 0.031 0.000 1.145 421 P CA 0.590 63.710 63.100 0.033 0.000 0.795 421 P CB 0.361 32.077 31.700 0.026 0.000 0.775 422 N N -0.546 118.168 118.700 0.023 0.000 2.512 422 N HA -0.062 4.672 4.740 -0.009 0.000 0.183 422 N C 1.158 176.681 175.510 0.021 0.000 1.073 422 N CA 0.812 53.874 53.050 0.019 0.000 0.911 422 N CB -0.094 38.400 38.487 0.013 0.000 0.964 422 N HN 0.308 nan 8.380 nan 0.000 0.447 423 K N 1.053 121.469 120.400 0.027 0.000 2.404 423 K HA 0.050 4.364 4.320 -0.009 0.000 0.194 423 K C 0.347 176.982 176.600 0.058 0.000 1.023 423 K CA -0.214 56.090 56.287 0.030 0.000 1.094 423 K CB 0.426 32.940 32.500 0.023 0.000 0.841 423 K HN 0.287 nan 8.250 nan 0.000 0.523 424 R N 1.626 122.169 120.500 0.073 0.000 2.537 424 R HA 0.074 4.409 4.340 -0.009 0.000 0.280 424 R C -0.026 176.349 176.300 0.126 0.000 1.058 424 R CA -0.022 56.148 56.100 0.117 0.000 1.057 424 R CB 0.532 30.898 30.300 0.110 0.000 0.973 424 R HN -0.137 nan 8.270 nan 0.000 0.438 425 S N 2.159 117.973 115.700 0.189 0.000 2.722 425 S HA 0.394 4.859 4.470 -0.009 0.000 0.292 425 S C -0.468 174.255 174.600 0.204 0.000 1.135 425 S CA -1.097 57.244 58.200 0.234 0.000 1.003 425 S CB 1.387 64.743 63.200 0.260 0.000 1.067 425 S HN 0.673 nan 8.310 nan 0.000 0.546 426 K N 0.711 121.216 120.400 0.176 0.000 2.154 426 K HA 0.331 4.646 4.320 -0.009 0.000 0.264 426 K C -0.485 176.102 176.600 -0.021 0.000 1.008 426 K CA -0.421 55.822 56.287 -0.072 0.000 0.937 426 K CB 0.594 32.850 32.500 -0.407 0.000 1.002 426 K HN 0.502 nan 8.250 nan 0.000 0.469 427 K N 1.140 121.497 120.400 -0.070 0.000 2.185 427 K HA 0.383 4.697 4.320 -0.009 0.000 0.269 427 K C 0.157 176.757 176.600 -0.000 0.000 0.987 427 K CA -0.346 55.940 56.287 -0.001 0.000 0.865 427 K CB 1.625 34.069 32.500 -0.093 0.000 1.090 427 K HN 0.831 nan 8.250 nan 0.000 0.450 428 G N 2.197 111.059 108.800 0.103 0.000 2.645 428 G HA2 -0.303 3.652 3.960 -0.009 0.000 0.239 428 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.239 428 G C -0.843 173.996 174.900 -0.102 0.000 1.331 428 G CA -0.762 44.387 45.100 0.082 0.000 0.890 428 G HN 0.649 nan 8.290 nan 0.000 0.572 429 R N -0.267 119.974 120.500 -0.432 0.000 2.458 429 R HA 0.386 4.721 4.340 -0.009 0.000 0.303 429 R C 0.571 176.728 176.300 -0.238 0.000 1.013 429 R CA 0.080 55.799 56.100 -0.636 0.000 1.026 429 R CB 0.047 29.902 30.300 -0.742 0.000 0.948 429 R HN 0.414 nan 8.270 nan 0.000 0.417 430 L N 1.126 122.332 121.223 -0.028 0.000 2.352 430 L HA 0.546 4.881 4.340 -0.009 0.000 0.269 430 L C 0.276 177.151 176.870 0.008 0.000 1.034 430 L CA -0.642 54.187 54.840 -0.018 0.000 0.806 430 L CB 1.902 43.919 42.059 -0.070 0.000 1.244 430 L HN 0.546 nan 8.230 nan 0.000 0.447 431 S N 1.408 117.093 115.700 -0.025 0.000 2.535 431 S HA 0.579 5.044 4.470 -0.009 0.000 0.272 431 S C -1.619 172.920 174.600 -0.101 0.000 1.149 431 S CA -0.513 57.658 58.200 -0.047 0.000 0.888 431 S CB 1.739 65.001 63.200 0.103 0.000 1.110 431 S HN 0.405 nan 8.310 nan 0.000 0.463 432 L N 4.437 125.506 121.223 -0.256 0.000 2.307 432 L HA 0.753 5.087 4.340 -0.009 0.000 0.284 432 L C -1.099 175.532 176.870 -0.398 0.000 1.023 432 L CA 0.243 54.975 54.840 -0.180 0.000 0.810 432 L CB 1.202 43.213 42.059 -0.079 0.000 1.231 432 L HN 0.881 nan 8.230 nan 0.000 0.423 433 H N 1.997 121.110 119.070 0.072 0.000 2.928 433 H HA 0.656 5.207 4.556 -0.009 0.000 0.371 433 H C -1.037 174.345 175.328 0.089 0.000 1.186 433 H CA -0.969 55.127 56.048 0.080 0.000 1.134 433 H CB 1.390 31.187 29.762 0.059 0.000 1.824 433 H HN 0.403 nan 8.280 nan 0.000 0.554 434 R N 1.040 121.650 120.500 0.184 0.000 2.308 434 R HA 0.274 4.609 4.340 -0.009 0.000 0.305 434 R C -0.341 176.031 176.300 0.120 0.000 1.053 434 R CA -0.439 55.675 56.100 0.024 0.000 0.957 434 R CB 0.351 30.631 30.300 -0.033 0.000 1.022 434 R HN 0.852 nan 8.270 nan 0.000 0.461 435 T N 1.455 116.051 114.554 0.070 0.000 2.816 435 T HA 0.323 4.668 4.350 -0.009 0.000 0.282 435 T C -1.573 173.136 174.700 0.015 0.000 0.993 435 T CA -1.500 60.668 62.100 0.113 0.000 0.994 435 T CB 1.000 69.932 68.868 0.106 0.000 1.025 435 T HN 0.403 nan 8.240 nan 0.000 0.529 436 P HA 0.037 nan 4.420 nan 0.000 0.219 436 P C 1.229 178.508 177.300 -0.034 0.000 1.146 436 P CA 1.078 64.151 63.100 -0.044 0.000 0.808 436 P CB -0.243 31.418 31.700 -0.065 0.000 0.779 437 A N -1.213 121.593 122.820 -0.024 0.000 2.238 437 A HA 0.440 4.755 4.320 -0.009 0.000 0.208 437 A C 1.607 179.163 177.584 -0.046 0.000 1.177 437 A CA 0.764 52.785 52.037 -0.028 0.000 0.804 437 A CB -1.088 17.903 19.000 -0.015 0.000 0.823 437 A HN 0.246 nan 8.150 nan 0.000 0.482 438 G N -0.751 108.010 108.800 -0.066 0.000 2.131 438 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.223 438 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.223 438 G C -0.028 174.752 174.900 -0.200 0.000 0.990 438 G CA 0.119 45.147 45.100 -0.120 0.000 0.671 438 G HN 0.481 nan 8.290 nan 0.000 0.521 439 N N -0.642 117.969 118.700 -0.148 0.000 2.538 439 N HA 0.716 5.451 4.740 -0.009 0.000 0.292 439 N C -0.255 175.112 175.510 -0.239 0.000 1.262 439 N CA -0.206 52.751 53.050 -0.154 0.000 0.976 439 N CB 0.424 38.914 38.487 0.006 0.000 1.161 439 N HN 0.045 nan 8.380 nan 0.000 0.598 440 F N -0.042 119.939 119.950 0.052 0.000 2.422 440 F HA 0.503 5.025 4.527 -0.008 0.000 0.333 440 F C 0.483 176.311 175.800 0.045 0.000 1.095 440 F CA -0.685 57.350 58.000 0.058 0.000 1.038 440 F CB 1.426 40.457 39.000 0.052 0.000 1.156 440 F HN -0.102 nan 8.300 nan 0.000 0.483 441 V N 1.967 122.011 119.914 0.216 0.000 2.808 441 V HA 0.494 4.609 4.120 -0.009 0.000 0.308 441 V C -0.834 175.289 176.094 0.049 0.000 1.099 441 V CA -0.309 62.042 62.300 0.085 0.000 0.920 441 V CB 2.433 34.246 31.823 -0.017 0.000 1.014 441 V HN 0.776 nan 8.190 nan 0.000 0.425 442 T N 7.682 122.232 114.554 -0.006 0.000 2.767 442 T HA 0.562 4.907 4.350 -0.009 0.000 0.288 442 T C -0.342 174.302 174.700 -0.094 0.000 0.963 442 T CA -0.102 61.976 62.100 -0.037 0.000 1.019 442 T CB 0.573 69.405 68.868 -0.060 0.000 0.923 442 T HN 0.492 nan 8.240 nan 0.000 0.468 443 L N 3.848 125.031 121.223 -0.068 0.000 2.295 443 L HA 0.501 4.836 4.340 -0.009 0.000 0.285 443 L C 0.637 177.443 176.870 -0.107 0.000 1.035 443 L CA -0.687 54.075 54.840 -0.129 0.000 0.806 443 L CB 1.247 43.212 42.059 -0.157 0.000 1.214 443 L HN 0.602 nan 8.230 nan 0.000 0.426 444 E N 1.655 121.779 120.200 -0.127 0.000 2.259 444 E HA 0.309 4.654 4.350 -0.009 0.000 0.257 444 E C -0.399 176.133 176.600 -0.113 0.000 0.998 444 E CA -0.775 55.548 56.400 -0.128 0.000 0.866 444 E CB 1.063 30.680 29.700 -0.138 0.000 1.220 444 E HN 0.496 nan 8.360 nan 0.000 0.415 445 E N -0.484 119.650 120.200 -0.110 0.000 2.791 445 E HA -0.276 4.069 4.350 -0.009 0.000 0.271 445 E C 0.441 176.970 176.600 -0.117 0.000 1.044 445 E CA 0.265 56.609 56.400 -0.092 0.000 0.814 445 E CB -1.710 27.950 29.700 -0.068 0.000 1.400 445 E HN 0.993 nan 8.360 nan 0.000 0.423 446 G N 0.167 108.870 108.800 -0.161 0.000 2.166 446 G HA2 -0.420 3.535 3.960 -0.009 0.000 0.260 446 G HA3 -0.420 3.535 3.960 -0.009 0.000 0.260 446 G C 0.739 175.581 174.900 -0.096 0.000 0.986 446 G CA 0.957 45.959 45.100 -0.164 0.000 0.683 446 G HN 0.387 nan 8.290 nan 0.000 0.527 447 K N -0.002 120.348 120.400 -0.082 0.000 2.283 447 K HA 0.038 4.353 4.320 -0.009 0.000 0.202 447 K C 2.687 179.251 176.600 -0.061 0.000 1.048 447 K CA 0.791 57.039 56.287 -0.066 0.000 0.948 447 K CB -0.281 32.175 32.500 -0.074 0.000 0.742 447 K HN 0.399 nan 8.250 nan 0.000 0.458 448 G N 1.601 110.377 108.800 -0.041 0.000 2.479 448 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.220 448 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.220 448 G C 0.909 175.824 174.900 0.024 0.000 1.115 448 G CA 0.775 45.883 45.100 0.014 0.000 0.757 448 G HN 0.216 nan 8.290 nan 0.000 0.560 449 D N 0.255 120.653 120.400 -0.003 0.000 2.264 449 D HA -0.008 4.627 4.640 -0.009 0.000 0.208 449 D C 1.317 177.615 176.300 -0.004 0.000 0.966 449 D CA 0.224 54.221 54.000 -0.005 0.000 0.864 449 D CB -0.049 40.734 40.800 -0.029 0.000 0.933 449 D HN 0.267 nan 8.370 nan 0.000 0.499 450 L N 1.691 122.906 121.223 -0.013 0.000 2.416 450 L HA 0.071 4.405 4.340 -0.009 0.000 0.272 450 L C 1.269 178.134 176.870 -0.008 0.000 1.161 450 L CA -0.272 54.562 54.840 -0.010 0.000 0.845 450 L CB 0.677 42.730 42.059 -0.009 0.000 1.119 450 L HN -0.182 nan 8.230 nan 0.000 0.464 451 E N 2.188 122.385 120.200 -0.006 0.000 2.382 451 E HA -0.081 4.264 4.350 -0.009 0.000 0.190 451 E C 0.813 177.398 176.600 -0.024 0.000 1.125 451 E CA 0.170 56.569 56.400 -0.003 0.000 0.929 451 E CB 0.044 29.745 29.700 0.001 0.000 1.053 451 E HN 0.613 nan 8.360 nan 0.000 0.475 452 E N -0.347 119.835 120.200 -0.029 0.000 2.107 452 E HA -0.117 4.227 4.350 -0.009 0.000 0.191 452 E C 0.303 176.793 176.600 -0.183 0.000 0.982 452 E CA 0.952 57.303 56.400 -0.082 0.000 0.809 452 E CB 0.087 29.769 29.700 -0.030 0.000 0.756 452 E HN 0.290 nan 8.360 nan 0.000 0.459 453 Y N -0.570 119.603 120.300 -0.213 0.000 2.696 453 Y HA 0.340 4.885 4.550 -0.008 0.000 0.260 453 Y C 0.842 176.691 175.900 -0.084 0.000 1.165 453 Y CA 0.076 58.050 58.100 -0.210 0.000 1.189 453 Y CB 0.865 39.097 38.460 -0.380 0.000 1.180 453 Y HN 0.111 nan 8.280 nan 0.000 0.538 454 G N 1.071 109.915 108.800 0.073 0.000 2.562 454 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.250 454 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.250 454 G C -0.289 174.759 174.900 0.247 0.000 1.269 454 G CA -0.296 44.884 45.100 0.133 0.000 0.919 454 G HN 0.385 nan 8.290 nan 0.000 0.574 455 Q N 0.399 120.323 119.800 0.206 0.000 2.327 455 Q HA 0.478 4.813 4.340 -0.009 0.000 0.254 455 Q C -0.355 175.704 176.000 0.098 0.000 0.952 455 Q CA -0.180 55.716 55.803 0.156 0.000 0.884 455 Q CB 1.196 29.988 28.738 0.090 0.000 1.224 455 Q HN 0.557 nan 8.270 nan 0.000 0.422 456 D N 2.059 122.442 120.400 -0.028 0.000 2.450 456 D HA -0.009 4.626 4.640 -0.009 0.000 0.247 456 D C 0.102 176.259 176.300 -0.239 0.000 1.162 456 D CA -0.167 53.650 54.000 -0.305 0.000 0.879 456 D CB 0.852 41.551 40.800 -0.168 0.000 1.163 456 D HN 0.554 nan 8.370 nan 0.000 0.472 457 L N 3.484 124.540 121.223 -0.278 0.000 2.492 457 L HA 0.129 4.463 4.340 -0.009 0.000 0.223 457 L C 0.584 177.207 176.870 -0.412 0.000 1.132 457 L CA 0.391 55.094 54.840 -0.228 0.000 0.850 457 L CB -0.441 41.604 42.059 -0.023 0.000 0.966 457 L HN 0.451 nan 8.230 nan 0.000 0.454 458 L N -1.057 119.967 121.223 -0.331 0.000 2.417 458 L HA 0.178 4.513 4.340 -0.009 0.000 0.268 458 L C -0.326 176.352 176.870 -0.321 0.000 1.158 458 L CA -0.136 54.528 54.840 -0.294 0.000 0.819 458 L CB 0.296 42.275 42.059 -0.134 0.000 1.112 458 L HN 0.114 nan 8.230 nan 0.000 0.458 459 H N -0.403 118.670 119.070 0.004 0.000 2.524 459 H HA 0.249 4.799 4.556 -0.009 0.000 0.353 459 H C -0.421 174.942 175.328 0.058 0.000 1.136 459 H CA -0.796 55.274 56.048 0.037 0.000 1.193 459 H CB 1.611 31.410 29.762 0.063 0.000 1.558 459 H HN 0.498 nan 8.280 nan 0.000 0.515 460 T N 2.520 117.186 114.554 0.187 0.000 2.792 460 T HA 0.033 4.378 4.350 -0.009 0.000 0.286 460 T C 1.370 176.152 174.700 0.137 0.000 0.970 460 T CA 0.175 62.358 62.100 0.139 0.000 1.187 460 T CB 0.048 68.973 68.868 0.095 0.000 0.915 460 T HN 0.564 nan 8.240 nan 0.000 0.529 461 V N 1.404 121.414 119.914 0.159 0.000 3.612 461 V HA 0.571 4.686 4.120 -0.009 0.000 0.268 461 V C -0.040 176.173 176.094 0.198 0.000 1.365 461 V CA -0.149 62.245 62.300 0.158 0.000 1.044 461 V CB -0.256 31.680 31.823 0.189 0.000 0.820 461 V HN 0.642 nan 8.190 nan 0.000 0.444 462 F N 1.083 121.045 119.950 0.019 0.000 2.588 462 F HA 0.750 5.272 4.527 -0.008 0.000 0.314 462 F C -0.855 174.951 175.800 0.010 0.000 1.134 462 F CA -0.737 57.265 58.000 0.003 0.000 0.961 462 F CB 1.784 40.777 39.000 -0.010 0.000 1.239 462 F HN -0.037 nan 8.300 nan 0.000 0.448 463 K N 4.759 124.923 120.400 -0.393 0.000 2.565 463 K HA 0.321 4.636 4.320 -0.009 0.000 0.251 463 K C -0.799 175.564 176.600 -0.394 0.000 0.956 463 K CA -0.629 55.519 56.287 -0.231 0.000 0.809 463 K CB 1.285 33.730 32.500 -0.093 0.000 1.267 463 K HN 0.848 nan 8.250 nan 0.000 0.438 464 N N 2.723 121.272 118.700 -0.253 0.000 2.714 464 N HA -0.267 4.468 4.740 -0.009 0.000 0.252 464 N C 0.402 175.798 175.510 -0.190 0.000 1.014 464 N CA 0.885 53.812 53.050 -0.203 0.000 0.735 464 N CB -0.771 37.622 38.487 -0.157 0.000 0.924 464 N HN 1.047 nan 8.380 nan 0.000 0.540 465 G N -1.185 107.385 108.800 -0.383 0.000 2.176 465 G HA2 -0.342 3.613 3.960 -0.009 0.000 0.253 465 G HA3 -0.342 3.613 3.960 -0.009 0.000 0.253 465 G C -0.090 174.599 174.900 -0.352 0.000 0.979 465 G CA 0.645 45.622 45.100 -0.205 0.000 0.641 465 G HN 0.464 nan 8.290 nan 0.000 0.530 466 K N 0.063 120.084 120.400 -0.631 0.000 2.324 466 K HA 0.606 4.921 4.320 -0.009 0.000 0.253 466 K C -0.025 176.305 176.600 -0.451 0.000 0.932 466 K CA -0.936 55.123 56.287 -0.379 0.000 0.799 466 K CB 2.943 35.324 32.500 -0.197 0.000 1.154 466 K HN 0.012 nan 8.250 nan 0.000 0.425 467 V N 2.809 122.623 119.914 -0.166 0.000 2.470 467 V HA 0.004 4.118 4.120 -0.009 0.000 0.276 467 V C 1.235 177.291 176.094 -0.063 0.000 1.040 467 V CA 0.250 62.530 62.300 -0.034 0.000 1.008 467 V CB 0.648 32.488 31.823 0.028 0.000 0.990 467 V HN 1.035 nan 8.190 nan 0.000 0.477 468 T N 0.653 115.181 114.554 -0.044 0.000 3.023 468 T HA 0.285 4.630 4.350 -0.009 0.000 0.253 468 T C 0.332 174.994 174.700 -0.063 0.000 1.038 468 T CA -0.234 61.833 62.100 -0.055 0.000 0.962 468 T CB 0.251 69.093 68.868 -0.043 0.000 1.018 468 T HN 0.438 nan 8.240 nan 0.000 0.521 469 K N 1.652 122.013 120.400 -0.065 0.000 2.570 469 K HA 0.543 4.858 4.320 -0.009 0.000 0.256 469 K C -1.470 175.018 176.600 -0.187 0.000 0.939 469 K CA -0.124 56.069 56.287 -0.155 0.000 0.833 469 K CB 1.778 34.203 32.500 -0.125 0.000 1.318 469 K HN 0.217 nan 8.250 nan 0.000 0.433 470 S N 1.984 117.463 115.700 -0.369 0.000 2.607 470 S HA 0.772 5.237 4.470 -0.009 0.000 0.273 470 S C -1.468 172.824 174.600 -0.513 0.000 1.148 470 S CA -0.765 57.271 58.200 -0.272 0.000 0.833 470 S CB 0.920 64.061 63.200 -0.099 0.000 1.130 470 S HN 0.381 nan 8.310 nan 0.000 0.470 471 Y N 0.742 121.120 120.300 0.129 0.000 2.492 471 Y HA 0.634 5.178 4.550 -0.009 0.000 0.346 471 Y C 0.593 176.644 175.900 0.252 0.000 0.997 471 Y CA -0.710 57.496 58.100 0.176 0.000 1.025 471 Y CB 2.217 40.803 38.460 0.210 0.000 1.263 471 Y HN 0.966 nan 8.280 nan 0.000 0.454 472 S N 1.414 117.320 115.700 0.343 0.000 2.603 472 S HA 0.131 4.596 4.470 -0.009 0.000 0.268 472 S C 0.578 175.407 174.600 0.381 0.000 1.317 472 S CA -0.427 57.970 58.200 0.328 0.000 1.012 472 S CB 0.468 63.795 63.200 0.212 0.000 0.926 472 S HN 0.672 nan 8.310 nan 0.000 0.539 473 F N 1.182 121.270 119.950 0.231 0.000 2.365 473 F HA 0.001 4.522 4.527 -0.009 0.000 0.300 473 F C 1.658 177.482 175.800 0.039 0.000 1.090 473 F CA 1.329 59.388 58.000 0.099 0.000 1.408 473 F CB -0.268 38.765 39.000 0.055 0.000 1.060 473 F HN 0.642 nan 8.300 nan 0.000 0.534 474 D N 0.165 120.643 120.400 0.130 0.000 2.144 474 D HA -0.148 4.487 4.640 -0.009 0.000 0.200 474 D C 2.077 178.374 176.300 -0.005 0.000 0.978 474 D CA 1.269 55.292 54.000 0.038 0.000 0.833 474 D CB -0.253 40.599 40.800 0.086 0.000 0.961 474 D HN 0.444 nan 8.370 nan 0.000 0.470 475 E N 0.343 120.582 120.200 0.066 0.000 2.072 475 E HA -0.102 4.243 4.350 -0.009 0.000 0.191 475 E C 2.343 178.950 176.600 0.010 0.000 0.985 475 E CA 0.409 56.863 56.400 0.090 0.000 0.801 475 E CB 0.024 29.858 29.700 0.224 0.000 0.750 475 E HN 0.270 nan 8.360 nan 0.000 0.452 476 I N 0.893 121.424 120.570 -0.065 0.000 2.127 476 I HA -0.310 3.855 4.170 -0.009 0.000 0.241 476 I C 2.562 178.491 176.117 -0.313 0.000 1.075 476 I CA 1.252 62.436 61.300 -0.193 0.000 1.334 476 I CB -0.198 37.612 38.000 -0.316 0.000 1.040 476 I HN 0.034 nan 8.210 nan 0.000 0.405 477 R N 0.547 120.768 120.500 -0.465 0.000 2.094 477 R HA -0.247 4.088 4.340 -0.009 0.000 0.239 477 R C 2.383 178.545 176.300 -0.229 0.000 1.137 477 R CA 1.729 57.585 56.100 -0.406 0.000 0.943 477 R CB -0.417 29.648 30.300 -0.392 0.000 0.850 477 R HN 0.299 nan 8.270 nan 0.000 0.433 478 K N 0.879 121.190 120.400 -0.148 0.000 2.044 478 K HA -0.190 4.125 4.320 -0.009 0.000 0.210 478 K C 1.660 178.214 176.600 -0.077 0.000 1.049 478 K CA 2.000 58.236 56.287 -0.085 0.000 0.927 478 K CB -0.150 32.332 32.500 -0.031 0.000 0.713 478 K HN 0.263 nan 8.250 nan 0.000 0.443 479 N N -0.369 118.301 118.700 -0.051 0.000 2.205 479 N HA -0.153 4.582 4.740 -0.009 0.000 0.186 479 N C 1.354 176.806 175.510 -0.096 0.000 1.015 479 N CA 0.869 53.896 53.050 -0.039 0.000 0.862 479 N CB -0.058 38.489 38.487 0.100 0.000 0.986 479 N HN 0.229 nan 8.380 nan 0.000 0.429 480 A N 0.577 123.324 122.820 -0.123 0.000 2.251 480 A HA 0.046 4.361 4.320 -0.009 0.000 0.209 480 A C 0.616 178.110 177.584 -0.149 0.000 1.187 480 A CA -0.066 51.888 52.037 -0.138 0.000 0.823 480 A CB 0.077 18.964 19.000 -0.189 0.000 0.846 480 A HN 0.280 nan 8.150 nan 0.000 0.486 481 Q N -0.015 119.700 119.800 -0.143 0.000 2.386 481 Q HA 0.218 4.553 4.340 -0.009 0.000 0.282 481 Q C -0.534 175.396 176.000 -0.117 0.000 1.050 481 Q CA 0.233 55.953 55.803 -0.138 0.000 0.918 481 Q CB 0.495 29.164 28.738 -0.115 0.000 1.266 481 Q HN 0.515 nan 8.270 nan 0.000 0.423 482 L N 2.240 123.392 121.223 -0.118 0.000 2.417 482 L HA 0.044 4.379 4.340 -0.009 0.000 0.268 482 L C 1.427 178.253 176.870 -0.073 0.000 1.158 482 L CA -0.651 54.134 54.840 -0.092 0.000 0.819 482 L CB 0.281 42.283 42.059 -0.095 0.000 1.112 482 L HN 0.668 nan 8.230 nan 0.000 0.458 483 N N 1.440 120.106 118.700 -0.058 0.000 2.192 483 N HA -0.106 4.629 4.740 -0.009 0.000 0.188 483 N C 0.668 176.150 175.510 -0.047 0.000 1.013 483 N CA 1.057 54.078 53.050 -0.048 0.000 0.863 483 N CB -0.311 38.153 38.487 -0.038 0.000 0.990 483 N HN 0.382 nan 8.380 nan 0.000 0.430 484 I N 0.000 120.541 120.570 -0.048 0.000 2.984 484 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 484 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 484 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 484 I HN 0.000 nan 8.210 nan 0.000 0.494