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 3gnd_1_P DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 10 G C 0.000 174.896 174.900 -0.007 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 K N 0.478 120.882 120.400 0.006 0.000 2.259 11 K HA 0.537 4.857 4.320 -0.001 0.000 0.249 11 K C -1.725 174.845 176.600 -0.051 0.000 0.942 11 K CA -0.954 55.293 56.287 -0.067 0.000 0.816 11 K CB 2.468 34.921 32.500 -0.078 0.000 1.155 11 K HN 0.049 nan 8.250 nan 0.000 0.428 12 D N 2.056 122.359 120.400 -0.161 0.000 2.454 12 D HA 0.219 4.859 4.640 -0.001 0.000 0.247 12 D C -0.521 175.686 176.300 -0.155 0.000 1.129 12 D CA -0.499 53.455 54.000 -0.077 0.000 0.877 12 D CB 0.343 41.115 40.800 -0.047 0.000 1.082 12 D HN 0.344 nan 8.370 nan 0.000 0.537 13 F N 1.827 121.779 119.950 0.002 0.000 2.797 13 F HA 0.233 4.759 4.527 -0.001 0.000 0.302 13 F C 1.464 177.265 175.800 0.003 0.000 1.130 13 F CA -0.287 57.714 58.000 0.002 0.000 1.387 13 F CB -0.097 38.904 39.000 0.001 0.000 1.107 13 F HN 0.305 nan 8.300 nan 0.000 0.577 14 R N 1.222 121.801 120.500 0.130 0.000 2.955 14 R HA -0.235 4.104 4.340 -0.001 0.000 0.239 14 R C 1.055 177.410 176.300 0.092 0.000 0.848 14 R CA 0.733 56.884 56.100 0.084 0.000 0.586 14 R CB -1.296 29.032 30.300 0.047 0.000 1.098 14 R HN 0.430 nan 8.270 nan 0.000 0.499 15 T N -2.888 111.726 114.554 0.099 0.000 3.160 15 T HA -0.069 4.281 4.350 -0.001 0.000 0.257 15 T C 0.943 175.668 174.700 0.042 0.000 1.147 15 T CA 0.813 62.954 62.100 0.068 0.000 1.064 15 T CB -0.001 68.895 68.868 0.047 0.000 0.949 15 T HN 0.573 nan 8.240 nan 0.000 0.526 16 D N 0.128 120.552 120.400 0.040 0.000 2.340 16 D HA 0.042 4.681 4.640 -0.001 0.000 0.220 16 D C 0.868 177.183 176.300 0.026 0.000 1.039 16 D CA 0.129 54.146 54.000 0.028 0.000 0.866 16 D CB -0.111 40.704 40.800 0.025 0.000 0.913 16 D HN 0.553 nan 8.370 nan 0.000 0.523 17 Q N 0.846 120.665 119.800 0.032 0.000 2.490 17 Q HA 0.336 4.675 4.340 -0.001 0.000 0.255 17 Q C -2.695 173.324 176.000 0.032 0.000 0.997 17 Q CA -1.922 53.898 55.803 0.029 0.000 0.709 17 Q CB 1.505 30.260 28.738 0.028 0.000 1.255 17 Q HN -0.055 nan 8.270 nan 0.000 0.486 18 P HA -0.028 nan 4.420 nan 0.000 0.272 18 P C -1.073 176.244 177.300 0.029 0.000 1.223 18 P CA -0.255 62.862 63.100 0.027 0.000 0.784 18 P CB 0.577 32.289 31.700 0.021 0.000 0.923 19 Q N 2.010 121.829 119.800 0.031 0.000 2.332 19 Q HA 0.148 4.487 4.340 -0.001 0.000 0.263 19 Q C -0.743 175.275 176.000 0.030 0.000 0.979 19 Q CA 0.189 56.012 55.803 0.033 0.000 0.885 19 Q CB 0.383 29.142 28.738 0.035 0.000 1.218 19 Q HN 0.293 nan 8.270 nan 0.000 0.405 20 K N 3.120 123.539 120.400 0.032 0.000 2.378 20 K HA 0.365 4.684 4.320 -0.001 0.000 0.252 20 K C -1.106 175.516 176.600 0.038 0.000 0.931 20 K CA -0.975 55.331 56.287 0.031 0.000 0.794 20 K CB 1.368 33.885 32.500 0.028 0.000 1.181 20 K HN 0.613 nan 8.250 nan 0.000 0.425 21 N N 2.201 120.925 118.700 0.039 0.000 2.513 21 N HA 0.142 4.881 4.740 -0.001 0.000 0.268 21 N C -0.307 175.236 175.510 0.054 0.000 1.180 21 N CA 0.076 53.155 53.050 0.049 0.000 0.948 21 N CB 0.469 38.985 38.487 0.048 0.000 1.083 21 N HN 0.413 nan 8.380 nan 0.000 0.455 22 I N 3.555 124.165 120.570 0.067 0.000 2.396 22 I HA 0.150 4.319 4.170 -0.001 0.000 0.289 22 I C -1.568 174.602 176.117 0.088 0.000 1.056 22 I CA -1.546 59.796 61.300 0.071 0.000 1.365 22 I CB 0.385 38.431 38.000 0.077 0.000 1.407 22 I HN 0.253 nan 8.210 nan 0.000 0.509 23 P HA 0.099 nan 4.420 nan 0.000 0.271 23 P C -0.858 176.517 177.300 0.125 0.000 1.218 23 P CA -0.209 62.942 63.100 0.084 0.000 0.780 23 P CB 0.392 32.117 31.700 0.041 0.000 0.901 24 F N 2.201 122.137 119.950 -0.022 0.000 2.361 24 F HA 0.237 4.763 4.527 -0.001 0.000 0.364 24 F C 1.357 177.130 175.800 -0.045 0.000 1.120 24 F CA -0.204 57.772 58.000 -0.040 0.000 1.102 24 F CB 0.839 39.807 39.000 -0.053 0.000 1.183 24 F HN 0.326 nan 8.300 nan 0.000 0.476 25 T N 3.041 117.363 114.554 -0.388 0.000 3.060 25 T HA 0.117 4.466 4.350 -0.001 0.000 0.249 25 T C 0.599 175.102 174.700 -0.329 0.000 1.079 25 T CA -0.207 61.733 62.100 -0.266 0.000 1.013 25 T CB -0.261 68.489 68.868 -0.196 0.000 0.975 25 T HN 0.358 nan 8.240 nan 0.000 0.518 26 L N 2.987 123.866 121.223 -0.573 0.000 2.559 26 L HA 0.211 4.551 4.340 -0.001 0.000 0.274 26 L C 0.563 177.288 176.870 -0.241 0.000 1.205 26 L CA -0.150 54.434 54.840 -0.426 0.000 0.907 26 L CB -0.087 41.687 42.059 -0.476 0.000 1.153 26 L HN 0.210 nan 8.230 nan 0.000 0.490 27 K N 5.030 125.289 120.400 -0.235 0.000 2.441 27 K HA 0.037 4.356 4.320 -0.001 0.000 0.273 27 K C 1.069 177.594 176.600 -0.124 0.000 1.090 27 K CA 0.966 57.152 56.287 -0.168 0.000 1.158 27 K CB -0.329 32.062 32.500 -0.182 0.000 0.847 27 K HN 1.035 nan 8.250 nan 0.000 0.483 28 G N 3.240 111.995 108.800 -0.074 0.000 2.203 28 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.263 28 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.263 28 G C 0.298 175.189 174.900 -0.014 0.000 1.012 28 G CA 0.310 45.383 45.100 -0.045 0.000 0.749 28 G HN 0.694 nan 8.290 nan 0.000 0.512 29 C N 0.061 119.379 119.300 0.030 0.000 2.969 29 C HA 0.591 5.051 4.460 -0.001 0.000 0.260 29 C C 2.082 177.188 174.990 0.194 0.000 1.618 29 C CA -0.090 58.991 59.018 0.105 0.000 1.774 29 C CB -0.061 27.788 27.740 0.181 0.000 3.063 29 C HN 0.765 nan 8.230 nan 0.000 0.506 30 G N 0.316 109.198 108.800 0.137 0.000 3.181 30 G HA2 0.389 4.348 3.960 -0.001 0.000 0.219 30 G HA3 0.389 4.348 3.960 -0.001 0.000 0.219 30 G C 0.788 175.722 174.900 0.056 0.000 1.182 30 G CA 0.876 46.067 45.100 0.152 0.000 0.791 30 G HN 0.629 nan 8.290 nan 0.000 0.537 31 A N 0.292 123.124 122.820 0.020 0.000 2.806 31 A HA 0.679 4.998 4.320 -0.001 0.000 0.266 31 A C -0.125 177.444 177.584 -0.024 0.000 0.926 31 A CA -0.354 51.681 52.037 -0.003 0.000 1.068 31 A CB 0.116 19.117 19.000 0.002 0.000 1.189 31 A HN 0.197 nan 8.150 nan 0.000 0.481 32 L N -0.653 120.534 121.223 -0.059 0.000 2.303 32 L HA 0.505 4.844 4.340 -0.001 0.000 0.266 32 L C -0.019 176.797 176.870 -0.090 0.000 1.011 32 L CA -1.130 53.667 54.840 -0.072 0.000 0.818 32 L CB 1.413 43.419 42.059 -0.088 0.000 1.326 32 L HN 0.293 nan 8.230 nan 0.000 0.435 33 D N -0.415 119.955 120.400 -0.049 0.000 2.361 33 D HA -0.078 4.562 4.640 -0.001 0.000 0.239 33 D C 0.529 176.822 176.300 -0.012 0.000 1.200 33 D CA 0.263 54.261 54.000 -0.004 0.000 0.915 33 D CB 0.839 41.655 40.800 0.027 0.000 1.170 33 D HN 0.411 nan 8.370 nan 0.000 0.444 34 W N 2.099 123.329 121.300 -0.116 0.000 2.315 34 W HA -0.150 4.509 4.660 -0.001 0.000 0.323 34 W C 2.177 178.627 176.519 -0.115 0.000 1.233 34 W CA 2.145 59.411 57.345 -0.130 0.000 1.267 34 W CB -0.647 28.762 29.460 -0.085 0.000 1.160 34 W HN 0.567 nan 8.180 nan 0.000 0.474 35 G N 0.235 109.254 108.800 0.365 0.000 2.469 35 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.219 35 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.219 35 G C 1.469 176.359 174.900 -0.015 0.000 1.150 35 G CA 1.292 46.536 45.100 0.240 0.000 0.763 35 G HN 0.404 nan 8.290 nan 0.000 0.561 36 M N -0.143 119.429 119.600 -0.046 0.000 2.132 36 M HA -0.026 4.453 4.480 -0.001 0.000 0.263 36 M C 2.720 178.926 176.300 -0.157 0.000 1.065 36 M CA 1.378 56.633 55.300 -0.075 0.000 1.122 36 M CB -0.068 32.501 32.600 -0.051 0.000 1.365 36 M HN 0.256 nan 8.290 nan 0.000 0.411 37 Q N -1.043 118.563 119.800 -0.323 0.000 2.226 37 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 37 Q C 2.132 177.884 176.000 -0.413 0.000 0.975 37 Q CA 1.667 57.153 55.803 -0.528 0.000 0.866 37 Q CB -0.149 27.915 28.738 -1.124 0.000 0.915 37 Q HN 0.555 nan 8.270 nan 0.000 0.440 38 S N 0.567 115.960 115.700 -0.511 0.000 2.345 38 S HA -0.122 4.347 4.470 -0.001 0.000 0.220 38 S C 1.848 176.341 174.600 -0.178 0.000 1.031 38 S CA 0.874 58.780 58.200 -0.490 0.000 0.996 38 S CB 0.062 62.880 63.200 -0.637 0.000 0.882 38 S HN 0.286 nan 8.310 nan 0.000 0.445 39 R N 0.466 120.904 120.500 -0.104 0.000 2.091 39 R HA -0.012 4.327 4.340 -0.001 0.000 0.238 39 R C 2.387 178.694 176.300 0.011 0.000 1.136 39 R CA 1.588 57.670 56.100 -0.031 0.000 0.959 39 R CB -0.673 29.618 30.300 -0.014 0.000 0.856 39 R HN 0.413 nan 8.270 nan 0.000 0.437 40 L N 0.331 121.585 121.223 0.051 0.000 2.127 40 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 40 L C 2.254 179.261 176.870 0.230 0.000 1.089 40 L CA 1.114 56.067 54.840 0.188 0.000 0.757 40 L CB -0.287 41.916 42.059 0.240 0.000 0.899 40 L HN 0.144 nan 8.230 nan 0.000 0.434 41 S N -0.757 115.036 115.700 0.156 0.000 2.453 41 S HA -0.054 4.415 4.470 -0.001 0.000 0.231 41 S C 1.953 176.592 174.600 0.066 0.000 1.005 41 S CA 0.673 58.958 58.200 0.140 0.000 0.949 41 S CB -0.108 63.154 63.200 0.104 0.000 0.774 41 S HN 0.369 nan 8.310 nan 0.000 0.510 42 R N 0.369 120.884 120.500 0.025 0.000 2.148 42 R HA 0.140 4.480 4.340 -0.001 0.000 0.223 42 R C 1.738 178.014 176.300 -0.040 0.000 1.088 42 R CA 0.887 56.983 56.100 -0.006 0.000 0.985 42 R CB -0.222 30.068 30.300 -0.016 0.000 0.880 42 R HN 0.422 nan 8.270 nan 0.000 0.451 43 I N -0.751 119.778 120.570 -0.067 0.000 2.512 43 I HA -0.047 4.122 4.170 -0.001 0.000 0.247 43 I C 0.099 175.987 176.117 -0.382 0.000 1.094 43 I CA 0.510 61.650 61.300 -0.267 0.000 1.427 43 I CB 0.218 37.979 38.000 -0.398 0.000 1.149 43 I HN -0.108 nan 8.210 nan 0.000 0.438 44 F N 2.225 122.183 119.950 0.014 0.000 2.334 44 F HA 0.251 4.778 4.527 -0.001 0.000 0.367 44 F C 0.599 176.403 175.800 0.007 0.000 1.115 44 F CA -0.983 57.023 58.000 0.010 0.000 1.116 44 F CB -0.078 38.910 39.000 -0.021 0.000 1.230 44 F HN -0.032 nan 8.300 nan 0.000 0.484 45 N N 5.773 124.573 118.700 0.166 0.000 2.236 45 N HA -0.085 4.655 4.740 -0.001 0.000 0.274 45 N C -1.731 173.823 175.510 0.073 0.000 1.339 45 N CA -0.859 52.250 53.050 0.098 0.000 0.845 45 N CB 0.925 39.467 38.487 0.092 0.000 1.091 45 N HN 0.227 nan 8.380 nan 0.000 0.489 46 P HA -0.152 nan 4.420 nan 0.000 0.218 46 P C 1.035 178.319 177.300 -0.027 0.000 1.148 46 P CA 1.355 64.443 63.100 -0.020 0.000 0.822 46 P CB 0.338 32.036 31.700 -0.002 0.000 0.784 47 K N -0.615 119.786 120.400 0.002 0.000 1.973 47 K HA -0.067 4.252 4.320 -0.001 0.000 0.210 47 K C 2.139 178.748 176.600 0.016 0.000 1.045 47 K CA 2.308 58.600 56.287 0.008 0.000 0.937 47 K CB -1.746 30.766 32.500 0.020 0.000 0.721 47 K HN 0.293 nan 8.250 nan 0.000 0.438 48 T N -2.525 112.061 114.554 0.054 0.000 3.043 48 T HA 0.124 4.473 4.350 -0.001 0.000 0.263 48 T C 1.433 176.154 174.700 0.034 0.000 1.094 48 T CA 0.994 63.135 62.100 0.068 0.000 1.127 48 T CB -0.026 68.947 68.868 0.175 0.000 0.905 48 T HN 0.424 nan 8.240 nan 0.000 0.490 49 G N 1.307 110.133 108.800 0.043 0.000 2.153 49 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.252 49 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.252 49 G C -0.062 174.896 174.900 0.097 0.000 0.994 49 G CA 0.588 45.694 45.100 0.009 0.000 0.698 49 G HN 0.738 nan 8.290 nan 0.000 0.521 50 K N -1.257 119.245 120.400 0.169 0.000 2.349 50 K HA 0.836 5.156 4.320 -0.001 0.000 0.243 50 K C -0.603 176.109 176.600 0.187 0.000 1.058 50 K CA -0.446 55.937 56.287 0.159 0.000 0.871 50 K CB 2.111 34.538 32.500 -0.121 0.000 1.337 50 K HN 0.133 nan 8.250 nan 0.000 0.469 51 T N -0.001 114.563 114.554 0.017 0.000 2.982 51 T HA 0.345 4.694 4.350 -0.001 0.000 0.321 51 T C -1.789 172.868 174.700 -0.071 0.000 1.229 51 T CA -0.614 61.457 62.100 -0.048 0.000 1.044 51 T CB 1.266 69.919 68.868 -0.358 0.000 1.184 51 T HN 0.184 nan 8.240 nan 0.000 0.477 52 V N 6.014 125.950 119.914 0.036 0.000 2.328 52 V HA 0.502 4.622 4.120 -0.001 0.000 0.278 52 V C 0.167 176.285 176.094 0.039 0.000 1.021 52 V CA -0.585 61.735 62.300 0.034 0.000 0.838 52 V CB 1.073 32.955 31.823 0.098 0.000 0.999 52 V HN 0.888 nan 8.190 nan 0.000 0.447 53 M N 5.704 125.315 119.600 0.018 0.000 2.149 53 M HA 0.520 4.999 4.480 -0.001 0.000 0.342 53 M C -1.101 175.262 176.300 0.106 0.000 1.068 53 M CA -0.966 54.353 55.300 0.031 0.000 0.991 53 M CB 1.456 34.040 32.600 -0.027 0.000 1.596 53 M HN 0.578 nan 8.290 nan 0.000 0.439 54 L N 5.691 127.024 121.223 0.183 0.000 2.268 54 L HA 0.599 4.939 4.340 -0.001 0.000 0.289 54 L C -0.692 176.427 176.870 0.415 0.000 1.064 54 L CA 0.126 55.155 54.840 0.314 0.000 0.824 54 L CB 0.671 42.964 42.059 0.391 0.000 1.202 54 L HN 0.725 nan 8.230 nan 0.000 0.433 55 A N 5.839 128.902 122.820 0.405 0.000 2.260 55 A HA 0.610 4.930 4.320 -0.001 0.000 0.308 55 A C -0.490 177.497 177.584 0.671 0.000 1.254 55 A CA -0.471 51.776 52.037 0.351 0.000 0.874 55 A CB -0.248 18.883 19.000 0.219 0.000 1.153 55 A HN 0.788 nan 8.150 nan 0.000 0.527 56 F N 1.273 121.421 119.950 0.329 0.000 2.619 56 F HA 0.308 4.834 4.527 -0.001 0.000 0.382 56 F C 0.251 176.220 175.800 0.281 0.000 1.466 56 F CA -0.889 57.324 58.000 0.355 0.000 1.137 56 F CB 0.543 39.634 39.000 0.152 0.000 1.205 56 F HN 0.418 nan 8.300 nan 0.000 0.525 57 D N -1.157 119.317 120.400 0.123 0.000 2.369 57 D HA -0.080 4.560 4.640 -0.001 0.000 0.211 57 D C 1.380 177.835 176.300 0.258 0.000 1.077 57 D CA 0.194 54.255 54.000 0.100 0.000 0.842 57 D CB -0.765 40.046 40.800 0.018 0.000 0.947 57 D HN 0.513 nan 8.370 nan 0.000 0.509 58 H N 1.219 120.399 119.070 0.184 0.000 2.394 58 H HA -0.118 4.437 4.556 -0.001 0.000 0.297 58 H C 2.125 177.348 175.328 -0.176 0.000 1.113 58 H CA 1.545 57.613 56.048 0.032 0.000 1.277 58 H CB -0.389 29.403 29.762 0.049 0.000 1.370 58 H HN 0.377 nan 8.280 nan 0.000 0.506 59 G N 1.210 110.061 108.800 0.085 0.000 2.501 59 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 59 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 59 G C 1.519 176.416 174.900 -0.005 0.000 1.114 59 G CA 0.763 45.855 45.100 -0.013 0.000 0.757 59 G HN 0.675 nan 8.290 nan 0.000 0.559 60 Y N 0.769 121.106 120.300 0.060 0.000 2.315 60 Y HA -0.007 4.542 4.550 -0.001 0.000 0.288 60 Y C 1.800 177.830 175.900 0.218 0.000 1.154 60 Y CA 1.239 59.419 58.100 0.132 0.000 1.229 60 Y CB -0.529 38.025 38.460 0.157 0.000 0.980 60 Y HN 0.305 nan 8.280 nan 0.000 0.540 61 F N -1.612 118.072 119.950 -0.442 0.000 2.871 61 F HA 0.432 4.959 4.527 -0.001 0.000 0.344 61 F C 1.164 176.872 175.800 -0.155 0.000 1.078 61 F CA -0.493 57.337 58.000 -0.283 0.000 1.149 61 F CB -0.146 38.604 39.000 -0.417 0.000 1.087 61 F HN -0.044 nan 8.300 nan 0.000 0.557 62 Q N 1.508 120.883 119.800 -0.707 0.000 2.281 62 Q HA 0.408 4.748 4.340 -0.001 0.000 0.215 62 Q C 1.246 177.116 176.000 -0.217 0.000 0.867 62 Q CA 0.203 55.703 55.803 -0.505 0.000 0.940 62 Q CB 1.138 29.500 28.738 -0.627 0.000 1.111 62 Q HN 0.590 nan 8.270 nan 0.000 0.513 63 G N 2.360 111.076 108.800 -0.140 0.000 2.601 63 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 63 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 63 G C -2.494 172.369 174.900 -0.062 0.000 1.294 63 G CA -0.756 44.305 45.100 -0.065 0.000 0.912 63 G HN 0.131 nan 8.290 nan 0.000 0.574 64 P HA 0.338 nan 4.420 nan 0.000 0.256 64 P C 0.352 177.620 177.300 -0.054 0.000 1.688 64 P CA 0.473 63.547 63.100 -0.043 0.000 1.162 64 P CB 0.473 32.154 31.700 -0.031 0.000 1.870 65 T N 2.304 116.817 114.554 -0.069 0.000 2.898 65 T HA 0.103 4.452 4.350 -0.001 0.000 0.301 65 T C 0.279 174.947 174.700 -0.053 0.000 1.049 65 T CA 0.023 62.085 62.100 -0.063 0.000 1.095 65 T CB -0.046 68.780 68.868 -0.069 0.000 0.976 65 T HN 0.162 nan 8.240 nan 0.000 0.539 66 T N 3.599 118.144 114.554 -0.015 0.000 2.871 66 T HA 0.399 4.749 4.350 -0.001 0.000 0.296 66 T C 1.458 176.182 174.700 0.042 0.000 0.998 66 T CA 0.879 62.985 62.100 0.009 0.000 1.162 66 T CB 0.048 68.934 68.868 0.030 0.000 0.947 66 T HN 1.090 nan 8.240 nan 0.000 0.536 67 G N 2.718 111.519 108.800 0.002 0.000 2.258 67 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.233 67 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.233 67 G C 0.546 175.293 174.900 -0.255 0.000 1.006 67 G CA -0.016 45.084 45.100 -0.000 0.000 0.620 67 G HN 0.658 nan 8.290 nan 0.000 0.511 68 L N 0.597 121.648 121.223 -0.288 0.000 3.066 68 L HA 0.367 4.707 4.340 -0.001 0.000 0.265 68 L C 1.826 178.607 176.870 -0.150 0.000 1.232 68 L CA -0.003 54.647 54.840 -0.317 0.000 1.031 68 L CB 0.534 42.374 42.059 -0.364 0.000 1.379 68 L HN 0.123 nan 8.230 nan 0.000 0.563 69 E N 0.738 120.872 120.200 -0.109 0.000 2.051 69 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 69 E C 0.591 177.156 176.600 -0.059 0.000 0.991 69 E CA 1.064 57.424 56.400 -0.066 0.000 0.799 69 E CB 0.168 29.839 29.700 -0.049 0.000 0.748 69 E HN 0.122 nan 8.360 nan 0.000 0.449 70 R N 0.933 121.387 120.500 -0.076 0.000 2.564 70 R HA 0.208 4.547 4.340 -0.001 0.000 0.282 70 R C 0.467 176.710 176.300 -0.094 0.000 1.573 70 R CA -0.186 55.875 56.100 -0.065 0.000 1.588 70 R CB 0.379 30.646 30.300 -0.056 0.000 1.154 70 R HN 0.129 nan 8.270 nan 0.000 0.606 71 I N 1.354 121.874 120.570 -0.083 0.000 2.248 71 I HA -0.325 3.845 4.170 -0.001 0.000 0.248 71 I C 1.863 177.906 176.117 -0.122 0.000 1.107 71 I CA 1.707 62.936 61.300 -0.119 0.000 1.373 71 I CB -0.598 37.406 38.000 0.006 0.000 1.055 71 I HN 0.418 nan 8.210 nan 0.000 0.418 72 D N 0.538 120.908 120.400 -0.051 0.000 2.263 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.208 72 D C 2.012 178.264 176.300 -0.081 0.000 0.971 72 D CA 1.213 55.193 54.000 -0.034 0.000 0.867 72 D CB -0.233 40.567 40.800 0.001 0.000 0.929 72 D HN 0.408 nan 8.370 nan 0.000 0.492 73 I N -0.226 120.285 120.570 -0.099 0.000 3.136 73 I HA -0.038 4.132 4.170 -0.001 0.000 0.262 73 I C 1.677 177.711 176.117 -0.137 0.000 1.132 73 I CA 0.071 61.312 61.300 -0.099 0.000 1.450 73 I CB 0.037 37.995 38.000 -0.070 0.000 1.315 73 I HN -0.186 nan 8.210 nan 0.000 0.460 74 N N 0.942 119.552 118.700 -0.150 0.000 2.250 74 N HA 0.011 4.750 4.740 -0.001 0.000 0.181 74 N C 1.637 177.008 175.510 -0.232 0.000 1.017 74 N CA 1.190 54.147 53.050 -0.155 0.000 0.866 74 N CB 0.118 38.532 38.487 -0.123 0.000 0.985 74 N HN 0.198 nan 8.380 nan 0.000 0.429 75 I N 0.454 120.815 120.570 -0.348 0.000 3.035 75 I HA 0.159 4.328 4.170 -0.001 0.000 0.271 75 I C 2.113 177.650 176.117 -0.967 0.000 1.190 75 I CA 0.172 61.140 61.300 -0.553 0.000 1.472 75 I CB -1.441 36.163 38.000 -0.661 0.000 1.116 75 I HN -0.066 nan 8.210 nan 0.000 0.443 76 A N 2.556 124.882 122.820 -0.823 0.000 1.892 76 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 76 A C -0.115 177.006 177.584 -0.772 0.000 1.188 76 A CA 1.982 53.430 52.037 -0.981 0.000 0.631 76 A CB -2.118 16.687 19.000 -0.324 0.000 0.822 76 A HN 0.297 nan 8.150 nan 0.000 0.447 77 P HA 0.005 nan 4.420 nan 0.000 0.234 77 P C 0.906 178.150 177.300 -0.094 0.000 1.167 77 P CA 0.619 63.611 63.100 -0.181 0.000 0.763 77 P CB -0.035 31.605 31.700 -0.100 0.000 0.835 78 L N -3.449 117.630 121.223 -0.240 0.000 2.416 78 L HA 0.070 4.409 4.340 -0.001 0.000 0.216 78 L C 1.842 178.772 176.870 0.099 0.000 1.098 78 L CA 0.246 55.082 54.840 -0.007 0.000 0.840 78 L CB -0.698 41.330 42.059 -0.051 0.000 0.981 78 L HN -0.115 nan 8.230 nan 0.000 0.462 79 F N 1.801 121.766 119.950 0.025 0.000 2.065 79 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 79 F C 2.613 178.415 175.800 0.003 0.000 1.112 79 F CA 1.701 59.714 58.000 0.023 0.000 1.212 79 F CB -1.146 37.856 39.000 0.004 0.000 0.975 79 F HN 0.286 nan 8.300 nan 0.000 0.476 80 E N -0.765 119.500 120.200 0.108 0.000 2.209 80 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 80 E C 1.337 177.843 176.600 -0.156 0.000 0.993 80 E CA 1.816 58.166 56.400 -0.084 0.000 0.819 80 E CB -0.811 28.746 29.700 -0.239 0.000 0.745 80 E HN 0.535 nan 8.360 nan 0.000 0.477 81 H N 0.499 119.629 119.070 0.099 0.000 2.533 81 H HA 0.422 4.978 4.556 -0.001 0.000 0.271 81 H C 0.264 175.654 175.328 0.103 0.000 1.000 81 H CA 0.541 56.641 56.048 0.086 0.000 1.149 81 H CB 0.278 30.084 29.762 0.073 0.000 1.375 81 H HN 0.229 nan 8.280 nan 0.000 0.582 82 A N 0.487 123.420 122.820 0.188 0.000 2.337 82 A HA 0.281 4.600 4.320 -0.001 0.000 0.331 82 A C 0.368 178.019 177.584 0.111 0.000 1.137 82 A CA -0.692 51.448 52.037 0.170 0.000 0.807 82 A CB 1.361 20.491 19.000 0.216 0.000 1.250 82 A HN -0.031 nan 8.150 nan 0.000 0.468 83 D N -0.231 120.224 120.400 0.092 0.000 2.103 83 D HA 0.063 4.703 4.640 -0.001 0.000 0.199 83 D C 0.548 176.858 176.300 0.017 0.000 0.978 83 D CA 2.062 56.090 54.000 0.046 0.000 0.829 83 D CB 0.225 41.057 40.800 0.052 0.000 0.981 83 D HN 0.397 nan 8.370 nan 0.000 0.464 84 V N 0.111 120.038 119.914 0.022 0.000 3.012 84 V HA 0.382 4.502 4.120 -0.001 0.000 0.307 84 V C -1.692 174.431 176.094 0.049 0.000 1.166 84 V CA -0.897 61.401 62.300 -0.004 0.000 0.974 84 V CB 2.027 33.804 31.823 -0.077 0.000 1.040 84 V HN -0.084 nan 8.190 nan 0.000 0.428 85 L N 5.885 127.129 121.223 0.034 0.000 2.322 85 L HA 0.674 5.014 4.340 -0.001 0.000 0.279 85 L C -0.253 176.576 176.870 -0.068 0.000 1.036 85 L CA -0.508 54.388 54.840 0.093 0.000 0.807 85 L CB 1.711 43.820 42.059 0.084 0.000 1.226 85 L HN 0.790 nan 8.230 nan 0.000 0.433 86 M N 4.783 124.281 119.600 -0.170 0.000 2.197 86 M HA 0.635 5.115 4.480 -0.001 0.000 0.301 86 M C -0.867 175.065 176.300 -0.612 0.000 0.987 86 M CA -0.156 54.970 55.300 -0.289 0.000 0.921 86 M CB 1.402 33.907 32.600 -0.158 0.000 1.569 86 M HN 0.924 nan 8.290 nan 0.000 0.431 87 C N 0.328 119.331 119.300 -0.495 0.000 3.253 87 C HA 0.852 5.312 4.460 -0.001 0.000 0.362 87 C C 0.175 175.020 174.990 -0.241 0.000 1.487 87 C CA -0.105 58.608 59.018 -0.509 0.000 1.179 87 C CB 1.204 28.446 27.740 -0.831 0.000 1.660 87 C HN 1.004 nan 8.230 nan 0.000 0.438 88 T N -1.161 113.311 114.554 -0.138 0.000 2.847 88 T HA 0.454 4.803 4.350 -0.001 0.000 0.279 88 T C 1.097 175.765 174.700 -0.054 0.000 0.984 88 T CA 0.047 62.101 62.100 -0.076 0.000 0.988 88 T CB 0.793 69.660 68.868 -0.002 0.000 1.040 88 T HN 1.152 nan 8.240 nan 0.000 0.528 89 R N 0.183 120.659 120.500 -0.041 0.000 2.189 89 R HA 0.119 4.458 4.340 -0.001 0.000 0.218 89 R C 2.140 178.440 176.300 0.000 0.000 1.074 89 R CA 1.050 57.135 56.100 -0.025 0.000 0.991 89 R CB -1.033 29.252 30.300 -0.025 0.000 0.883 89 R HN 0.699 nan 8.270 nan 0.000 0.457 90 G N 2.078 110.887 108.800 0.015 0.000 2.434 90 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.214 90 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.214 90 G C 1.430 176.358 174.900 0.046 0.000 1.202 90 G CA 0.542 45.662 45.100 0.032 0.000 0.788 90 G HN 0.120 nan 8.290 nan 0.000 0.539 91 I N 0.570 121.178 120.570 0.063 0.000 2.226 91 I HA -0.069 4.100 4.170 -0.001 0.000 0.245 91 I C 2.705 178.880 176.117 0.098 0.000 1.100 91 I CA 0.670 62.033 61.300 0.106 0.000 1.374 91 I CB -1.074 37.028 38.000 0.169 0.000 1.057 91 I HN 0.115 nan 8.210 nan 0.000 0.413 92 L N 1.134 122.388 121.223 0.051 0.000 1.971 92 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 92 L C 2.767 179.653 176.870 0.025 0.000 1.072 92 L CA 1.983 56.837 54.840 0.024 0.000 0.758 92 L CB -0.606 41.438 42.059 -0.024 0.000 0.889 92 L HN 0.126 nan 8.230 nan 0.000 0.433 93 R N -0.962 119.551 120.500 0.021 0.000 2.092 93 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 93 R C 2.355 178.674 176.300 0.031 0.000 1.119 93 R CA 1.494 57.605 56.100 0.019 0.000 0.970 93 R CB -0.395 29.913 30.300 0.014 0.000 0.864 93 R HN 0.668 nan 8.270 nan 0.000 0.440 94 S N -0.111 115.616 115.700 0.044 0.000 2.377 94 S HA -0.060 4.409 4.470 -0.001 0.000 0.223 94 S C 1.886 176.521 174.600 0.058 0.000 1.030 94 S CA 1.032 59.260 58.200 0.047 0.000 0.970 94 S CB 0.071 63.300 63.200 0.048 0.000 0.830 94 S HN 0.253 nan 8.310 nan 0.000 0.473 95 V N -2.133 117.832 119.914 0.084 0.000 3.411 95 V HA 0.519 4.638 4.120 -0.001 0.000 0.287 95 V C -0.005 176.183 176.094 0.157 0.000 1.543 95 V CA -0.518 61.846 62.300 0.107 0.000 1.028 95 V CB 0.231 32.119 31.823 0.110 0.000 0.840 95 V HN 0.233 nan 8.190 nan 0.000 0.435 96 V N 4.018 124.010 119.914 0.129 0.000 2.368 96 V HA 0.424 4.543 4.120 -0.001 0.000 0.266 96 V C -2.249 173.863 176.094 0.031 0.000 1.045 96 V CA -1.368 60.973 62.300 0.069 0.000 0.899 96 V CB 0.719 32.500 31.823 -0.069 0.000 1.006 96 V HN 0.358 nan 8.190 nan 0.000 0.470 97 P HA 0.215 nan 4.420 nan 0.000 0.271 97 P C -2.099 175.202 177.300 0.002 0.000 1.220 97 P CA -1.420 61.707 63.100 0.045 0.000 0.768 97 P CB 0.374 32.120 31.700 0.077 0.000 0.848 98 P HA -0.182 nan 4.420 nan 0.000 0.218 98 P C 1.088 178.383 177.300 -0.009 0.000 1.148 98 P CA 1.449 64.541 63.100 -0.013 0.000 0.822 98 P CB -0.270 31.428 31.700 -0.004 0.000 0.784 99 A N -1.129 121.695 122.820 0.006 0.000 2.216 99 A HA -0.098 4.222 4.320 -0.001 0.000 0.214 99 A C 1.958 179.551 177.584 0.014 0.000 1.160 99 A CA 1.448 53.492 52.037 0.011 0.000 0.725 99 A CB -1.644 17.367 19.000 0.019 0.000 0.784 99 A HN 0.147 nan 8.150 nan 0.000 0.472 100 T N 0.547 115.107 114.554 0.009 0.000 2.977 100 T HA -0.127 4.223 4.350 -0.001 0.000 0.271 100 T C 1.067 175.766 174.700 -0.002 0.000 1.105 100 T CA 1.077 63.186 62.100 0.016 0.000 1.116 100 T CB -0.460 68.381 68.868 -0.045 0.000 0.878 100 T HN 0.690 nan 8.240 nan 0.000 0.509 101 N N 1.113 119.805 118.700 -0.013 0.000 2.707 101 N HA -0.181 4.559 4.740 -0.001 0.000 0.253 101 N C -0.490 175.011 175.510 -0.014 0.000 0.998 101 N CA 0.482 53.525 53.050 -0.011 0.000 0.751 101 N CB -0.667 37.819 38.487 -0.001 0.000 0.920 101 N HN 0.277 nan 8.380 nan 0.000 0.539 102 R N 0.225 120.706 120.500 -0.030 0.000 2.621 102 R HA 0.607 4.946 4.340 -0.001 0.000 0.292 102 R C -2.424 173.851 176.300 -0.041 0.000 0.969 102 R CA -1.957 54.126 56.100 -0.027 0.000 0.887 102 R CB 1.022 31.308 30.300 -0.024 0.000 1.180 102 R HN -0.002 nan 8.270 nan 0.000 0.450 103 P HA 0.050 nan 4.420 nan 0.000 0.268 103 P C -0.870 176.396 177.300 -0.057 0.000 1.204 103 P CA -0.287 62.787 63.100 -0.043 0.000 0.768 103 P CB 0.601 32.274 31.700 -0.046 0.000 0.842 104 V N 0.995 120.870 119.914 -0.065 0.000 2.815 104 V HA 0.679 4.799 4.120 -0.001 0.000 0.314 104 V C -0.569 175.474 176.094 -0.086 0.000 1.064 104 V CA -0.946 61.304 62.300 -0.083 0.000 0.952 104 V CB 2.297 34.064 31.823 -0.094 0.000 1.020 104 V HN 0.199 nan 8.190 nan 0.000 0.439 105 V N 4.965 124.816 119.914 -0.104 0.000 2.407 105 V HA 0.426 4.546 4.120 -0.001 0.000 0.291 105 V C -0.098 175.923 176.094 -0.123 0.000 1.018 105 V CA -0.396 61.843 62.300 -0.101 0.000 0.842 105 V CB 1.394 33.157 31.823 -0.100 0.000 0.996 105 V HN 0.833 nan 8.190 nan 0.000 0.426 106 L N 4.515 125.673 121.223 -0.109 0.000 2.331 106 L HA 0.489 4.828 4.340 -0.001 0.000 0.278 106 L C 0.694 177.481 176.870 -0.138 0.000 1.106 106 L CA -0.564 54.203 54.840 -0.122 0.000 0.824 106 L CB 0.973 42.975 42.059 -0.094 0.000 1.142 106 L HN 0.614 nan 8.230 nan 0.000 0.443 107 R N 3.740 124.137 120.500 -0.172 0.000 2.404 107 R HA 0.153 4.492 4.340 -0.001 0.000 0.315 107 R C 0.058 176.229 176.300 -0.216 0.000 1.032 107 R CA 0.417 56.377 56.100 -0.233 0.000 0.992 107 R CB 0.557 30.671 30.300 -0.309 0.000 0.959 107 R HN 0.654 nan 8.270 nan 0.000 0.428 108 A N 3.490 126.192 122.820 -0.198 0.000 2.637 108 A HA 0.302 4.622 4.320 -0.001 0.000 0.293 108 A C -0.513 176.982 177.584 -0.148 0.000 1.216 108 A CA 0.086 52.036 52.037 -0.144 0.000 0.956 108 A CB -0.175 18.766 19.000 -0.099 0.000 1.174 108 A HN 0.789 nan 8.150 nan 0.000 0.525 109 S N -2.058 113.501 115.700 -0.234 0.000 2.661 109 S HA 0.959 5.429 4.470 -0.001 0.000 0.285 109 S C 0.020 174.503 174.600 -0.194 0.000 1.138 109 S CA -0.206 57.895 58.200 -0.166 0.000 0.855 109 S CB 1.825 64.959 63.200 -0.111 0.000 1.136 109 S HN 1.591 nan 8.310 nan 0.000 0.484 110 G N -0.589 108.216 108.800 0.008 0.000 2.399 110 G HA2 0.608 4.568 3.960 -0.001 0.000 0.256 110 G HA3 0.608 4.568 3.960 -0.001 0.000 0.256 110 G C 0.060 175.039 174.900 0.132 0.000 1.236 110 G CA 0.403 45.618 45.100 0.192 0.000 0.914 110 G HN 2.162 nan 8.290 nan 0.000 0.482 111 A N -1.057 121.844 122.820 0.135 0.000 3.080 111 A HA -0.094 4.225 4.320 -0.001 0.000 0.254 111 A C 0.509 178.112 177.584 0.032 0.000 1.277 111 A CA 2.071 54.146 52.037 0.063 0.000 1.065 111 A CB -2.510 16.500 19.000 0.018 0.000 1.160 111 A HN 2.489 nan 8.150 nan 0.000 0.886 112 N N 0.042 118.784 118.700 0.070 0.000 2.525 112 N HA 0.825 5.564 4.740 -0.001 0.000 0.288 112 N C -0.329 175.242 175.510 0.102 0.000 1.242 112 N CA 0.165 53.224 53.050 0.015 0.000 0.905 112 N CB 1.591 40.032 38.487 -0.078 0.000 1.258 112 N HN 1.312 nan 8.380 nan 0.000 0.551 113 S N -1.956 113.802 115.700 0.097 0.000 2.615 113 S HA 0.353 4.822 4.470 -0.001 0.000 0.269 113 S C 0.782 175.495 174.600 0.187 0.000 1.161 113 S CA -0.820 57.484 58.200 0.173 0.000 0.817 113 S CB 0.065 63.322 63.200 0.094 0.000 1.131 113 S HN 0.640 nan 8.310 nan 0.000 0.467 114 I N -0.775 119.904 120.570 0.182 0.000 3.176 114 I HA 0.216 4.385 4.170 -0.001 0.000 0.275 114 I C 1.034 177.199 176.117 0.079 0.000 1.298 114 I CA 0.635 62.023 61.300 0.146 0.000 1.445 114 I CB -0.562 37.490 38.000 0.087 0.000 1.075 114 I HN 0.508 nan 8.210 nan 0.000 0.482 115 L N 1.048 122.307 121.223 0.060 0.000 2.592 115 L HA 0.414 4.754 4.340 -0.001 0.000 0.227 115 L C 1.150 178.040 176.870 0.032 0.000 1.127 115 L CA 0.080 54.944 54.840 0.039 0.000 0.884 115 L CB -0.199 41.878 42.059 0.030 0.000 1.065 115 L HN 0.445 nan 8.230 nan 0.000 0.457 116 A N -0.457 122.383 122.820 0.032 0.000 2.681 116 A HA 0.471 4.791 4.320 -0.001 0.000 0.278 116 A C -0.899 176.688 177.584 0.005 0.000 1.272 116 A CA -0.450 51.597 52.037 0.017 0.000 0.750 116 A CB 0.628 19.631 19.000 0.005 0.000 1.351 116 A HN 0.004 nan 8.150 nan 0.000 0.514 117 E N -0.049 120.149 120.200 -0.003 0.000 2.415 117 E HA 0.169 4.519 4.350 -0.001 0.000 0.260 117 E C 0.581 177.119 176.600 -0.103 0.000 1.016 117 E CA -0.084 56.310 56.400 -0.011 0.000 0.924 117 E CB 0.512 30.264 29.700 0.087 0.000 0.961 117 E HN 0.598 nan 8.360 nan 0.000 0.459 118 L N 4.033 125.177 121.223 -0.133 0.000 2.083 118 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 118 L C 1.751 178.298 176.870 -0.539 0.000 1.083 118 L CA 2.305 56.994 54.840 -0.252 0.000 0.752 118 L CB -0.462 41.495 42.059 -0.171 0.000 0.899 118 L HN 0.662 nan 8.230 nan 0.000 0.433 119 S N -1.364 113.958 115.700 -0.631 0.000 2.650 119 S HA 0.018 4.487 4.470 -0.001 0.000 0.219 119 S C 1.019 175.332 174.600 -0.478 0.000 0.960 119 S CA 0.007 57.552 58.200 -1.092 0.000 0.925 119 S CB -0.963 61.840 63.200 -0.661 0.000 0.775 119 S HN 0.506 nan 8.310 nan 0.000 0.525 120 N N 2.855 121.284 118.700 -0.451 0.000 3.188 120 N HA 0.188 4.928 4.740 -0.001 0.000 0.279 120 N C -0.898 174.411 175.510 -0.336 0.000 1.213 120 N CA -0.060 52.581 53.050 -0.681 0.000 1.138 120 N CB -0.088 37.865 38.487 -0.891 0.000 1.417 120 N HN 0.526 nan 8.380 nan 0.000 0.526 121 E N 0.218 120.325 120.200 -0.155 0.000 2.202 121 E HA 0.686 5.035 4.350 -0.001 0.000 0.272 121 E C -0.833 175.760 176.600 -0.012 0.000 0.951 121 E CA -0.997 55.394 56.400 -0.015 0.000 0.813 121 E CB 1.723 31.499 29.700 0.126 0.000 1.151 121 E HN 0.453 nan 8.360 nan 0.000 0.398 122 A N 1.734 124.552 122.820 -0.004 0.000 2.346 122 A HA 0.538 4.857 4.320 -0.001 0.000 0.313 122 A C -0.514 177.067 177.584 -0.006 0.000 1.140 122 A CA -0.691 51.343 52.037 -0.004 0.000 0.826 122 A CB 1.019 20.013 19.000 -0.009 0.000 1.332 122 A HN 0.388 nan 8.150 nan 0.000 0.457 123 V N 0.798 120.705 119.914 -0.011 0.000 2.585 123 V HA 0.297 4.416 4.120 -0.001 0.000 0.296 123 V C 1.275 177.354 176.094 -0.025 0.000 1.035 123 V CA 1.062 63.347 62.300 -0.025 0.000 1.084 123 V CB 0.803 32.613 31.823 -0.023 0.000 0.953 123 V HN 1.134 nan 8.190 nan 0.000 0.483 124 A N 5.423 128.218 122.820 -0.042 0.000 2.343 124 A HA 0.600 4.920 4.320 -0.001 0.000 0.223 124 A C 0.172 177.736 177.584 -0.033 0.000 1.214 124 A CA 0.234 52.250 52.037 -0.035 0.000 0.900 124 A CB 0.056 19.024 19.000 -0.053 0.000 0.942 124 A HN 0.954 nan 8.150 nan 0.000 0.507 125 L N -2.876 118.323 121.223 -0.039 0.000 2.545 125 L HA 0.680 5.019 4.340 -0.001 0.000 0.258 125 L C -0.341 176.512 176.870 -0.028 0.000 0.942 125 L CA -0.714 54.107 54.840 -0.031 0.000 0.855 125 L CB 1.004 43.040 42.059 -0.038 0.000 1.374 125 L HN 0.083 nan 8.230 nan 0.000 0.411 126 S N 1.722 117.410 115.700 -0.020 0.000 2.585 126 S HA 0.340 4.810 4.470 -0.001 0.000 0.273 126 S C 1.035 175.624 174.600 -0.019 0.000 1.339 126 S CA -0.042 58.147 58.200 -0.017 0.000 1.028 126 S CB 0.865 64.058 63.200 -0.012 0.000 0.906 126 S HN 0.933 nan 8.310 nan 0.000 0.528 127 M N 1.417 121.007 119.600 -0.018 0.000 2.213 127 M HA -0.043 4.436 4.480 -0.001 0.000 0.263 127 M C 1.434 177.726 176.300 -0.014 0.000 1.062 127 M CA 1.857 57.147 55.300 -0.017 0.000 1.105 127 M CB -1.274 31.317 32.600 -0.015 0.000 1.385 127 M HN 0.973 nan 8.290 nan 0.000 0.417 128 D N -0.086 120.307 120.400 -0.011 0.000 2.160 128 D HA -0.267 4.372 4.640 -0.001 0.000 0.189 128 D C 1.614 177.908 176.300 -0.010 0.000 1.003 128 D CA 2.175 56.169 54.000 -0.009 0.000 0.846 128 D CB -0.340 40.456 40.800 -0.007 0.000 0.949 128 D HN 0.502 nan 8.370 nan 0.000 0.446 129 D N -1.246 119.147 120.400 -0.012 0.000 2.219 129 D HA 0.025 4.665 4.640 -0.001 0.000 0.205 129 D C 1.858 178.147 176.300 -0.018 0.000 0.970 129 D CA 1.159 55.151 54.000 -0.013 0.000 0.851 129 D CB -0.326 40.465 40.800 -0.014 0.000 0.943 129 D HN 0.299 nan 8.370 nan 0.000 0.488 130 A N -0.266 122.541 122.820 -0.021 0.000 1.933 130 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 130 A C 2.440 180.012 177.584 -0.020 0.000 1.175 130 A CA 1.289 53.311 52.037 -0.026 0.000 0.628 130 A CB -0.655 18.328 19.000 -0.030 0.000 0.814 130 A HN 0.189 nan 8.150 nan 0.000 0.444 131 V N -0.118 119.788 119.914 -0.014 0.000 2.358 131 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 131 V C 2.610 178.700 176.094 -0.007 0.000 1.047 131 V CA 2.113 64.408 62.300 -0.008 0.000 1.035 131 V CB -0.753 31.067 31.823 -0.004 0.000 0.658 131 V HN 0.663 nan 8.190 nan 0.000 0.452 132 R N -0.152 120.343 120.500 -0.009 0.000 2.127 132 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 132 R C 1.956 178.251 176.300 -0.009 0.000 1.134 132 R CA 1.460 57.555 56.100 -0.007 0.000 0.975 132 R CB -0.185 30.111 30.300 -0.007 0.000 0.865 132 R HN 0.445 nan 8.270 nan 0.000 0.447 133 L N 0.750 121.964 121.223 -0.014 0.000 2.591 133 L HA 0.039 4.379 4.340 -0.001 0.000 0.228 133 L C 0.286 177.144 176.870 -0.020 0.000 1.133 133 L CA 0.003 54.832 54.840 -0.019 0.000 0.880 133 L CB -0.184 41.860 42.059 -0.026 0.000 1.033 133 L HN 0.337 nan 8.230 nan 0.000 0.450 134 N N -0.036 118.656 118.700 -0.014 0.000 2.754 134 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 134 N C -0.134 175.365 175.510 -0.018 0.000 1.093 134 N CA 0.601 53.644 53.050 -0.011 0.000 0.699 134 N CB -1.132 37.350 38.487 -0.009 0.000 1.016 134 N HN 0.164 nan 8.380 nan 0.000 0.552 135 S N -0.688 114.998 115.700 -0.024 0.000 2.584 135 S HA 0.132 4.601 4.470 -0.001 0.000 0.270 135 S C 1.490 176.075 174.600 -0.027 0.000 1.346 135 S CA -0.069 58.111 58.200 -0.033 0.000 1.018 135 S CB 1.022 64.199 63.200 -0.039 0.000 0.899 135 S HN 0.473 nan 8.310 nan 0.000 0.542 136 C N 1.521 120.801 119.300 -0.035 0.000 2.590 136 C HA 0.598 5.057 4.460 -0.001 0.000 0.272 136 C C 1.162 176.137 174.990 -0.025 0.000 1.338 136 C CA 0.189 59.190 59.018 -0.029 0.000 1.746 136 C CB -1.461 26.256 27.740 -0.040 0.000 2.020 136 C HN 0.890 nan 8.230 nan 0.000 0.531 137 A N -0.288 122.510 122.820 -0.036 0.000 2.566 137 A HA 0.633 4.952 4.320 -0.001 0.000 0.290 137 A C -1.221 176.335 177.584 -0.046 0.000 1.071 137 A CA -0.130 51.888 52.037 -0.031 0.000 0.658 137 A CB 0.487 19.474 19.000 -0.022 0.000 1.285 137 A HN 0.635 nan 8.150 nan 0.000 0.427 138 V N -2.038 117.850 119.914 -0.044 0.000 2.628 138 V HA 0.992 5.111 4.120 -0.001 0.000 0.306 138 V C 0.021 176.076 176.094 -0.064 0.000 1.045 138 V CA -0.212 62.053 62.300 -0.060 0.000 0.905 138 V CB 1.122 32.913 31.823 -0.053 0.000 0.997 138 V HN 2.322 nan 8.190 nan 0.000 0.436 139 A N 2.852 125.620 122.820 -0.088 0.000 2.386 139 A HA 1.066 5.385 4.320 -0.001 0.000 0.311 139 A C -0.186 177.329 177.584 -0.114 0.000 1.068 139 A CA -0.169 51.812 52.037 -0.093 0.000 0.743 139 A CB 1.691 20.631 19.000 -0.100 0.000 1.258 139 A HN 2.435 nan 8.150 nan 0.000 0.429 140 A N 1.396 124.157 122.820 -0.099 0.000 2.572 140 A HA 0.717 5.036 4.320 -0.001 0.000 0.295 140 A C -1.150 176.374 177.584 -0.099 0.000 1.072 140 A CA -0.634 51.341 52.037 -0.102 0.000 0.691 140 A CB 1.179 20.134 19.000 -0.075 0.000 1.291 140 A HN 0.718 nan 8.150 nan 0.000 0.404 141 Q N 0.382 120.117 119.800 -0.108 0.000 2.293 141 Q HA 0.425 4.764 4.340 -0.001 0.000 0.251 141 Q C -0.581 175.279 176.000 -0.233 0.000 0.930 141 Q CA -0.294 55.375 55.803 -0.224 0.000 0.893 141 Q CB 1.961 30.486 28.738 -0.355 0.000 1.215 141 Q HN 0.710 nan 8.270 nan 0.000 0.425 142 V N 3.748 123.497 119.914 -0.276 0.000 2.459 142 V HA 0.344 4.463 4.120 -0.001 0.000 0.295 142 V C -1.537 174.402 176.094 -0.259 0.000 1.029 142 V CA -0.522 61.682 62.300 -0.160 0.000 0.874 142 V CB 0.883 32.667 31.823 -0.065 0.000 0.985 142 V HN 0.688 nan 8.190 nan 0.000 0.438 143 Y N 6.934 127.293 120.300 0.098 0.000 2.902 143 Y HA 0.482 5.032 4.550 -0.001 0.000 0.353 143 Y C 0.437 176.418 175.900 0.136 0.000 1.116 143 Y CA -0.999 57.179 58.100 0.129 0.000 1.222 143 Y CB 0.416 38.945 38.460 0.115 0.000 1.302 143 Y HN 0.390 nan 8.280 nan 0.000 0.590 144 I N 1.520 122.232 120.570 0.237 0.000 2.618 144 I HA 0.097 4.266 4.170 -0.001 0.000 0.284 144 I C 1.400 177.685 176.117 0.280 0.000 1.146 144 I CA 0.683 62.099 61.300 0.193 0.000 1.425 144 I CB 0.221 38.252 38.000 0.052 0.000 1.383 144 I HN 0.851 nan 8.210 nan 0.000 0.562 145 G N 4.629 113.546 108.800 0.194 0.000 2.199 145 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.254 145 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.254 145 G C 0.487 175.452 174.900 0.108 0.000 0.982 145 G CA 0.326 45.518 45.100 0.153 0.000 0.632 145 G HN 0.581 nan 8.290 nan 0.000 0.529 146 S N -0.588 115.198 115.700 0.144 0.000 2.707 146 S HA 0.495 4.965 4.470 -0.001 0.000 0.276 146 S C 1.186 175.810 174.600 0.040 0.000 1.179 146 S CA 0.233 58.488 58.200 0.091 0.000 0.992 146 S CB 1.834 65.103 63.200 0.115 0.000 1.030 146 S HN 0.403 nan 8.310 nan 0.000 0.554 147 E N -0.228 119.960 120.200 -0.019 0.000 2.077 147 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 147 E C -0.102 176.334 176.600 -0.273 0.000 0.989 147 E CA 1.336 57.638 56.400 -0.163 0.000 0.800 147 E CB -0.072 29.490 29.700 -0.230 0.000 0.746 147 E HN 0.705 nan 8.360 nan 0.000 0.452 148 Y N 0.811 121.111 120.300 -0.001 0.000 2.801 148 Y HA 0.131 4.681 4.550 -0.001 0.000 0.340 148 Y C 1.535 177.497 175.900 0.103 0.000 1.088 148 Y CA -0.138 57.984 58.100 0.037 0.000 1.444 148 Y CB 0.065 38.521 38.460 -0.008 0.000 1.251 148 Y HN 0.160 nan 8.280 nan 0.000 0.522 149 E N 0.234 120.550 120.200 0.194 0.000 2.038 149 E HA -0.348 4.001 4.350 -0.001 0.000 0.195 149 E C 1.739 178.455 176.600 0.194 0.000 1.000 149 E CA 1.905 58.428 56.400 0.205 0.000 0.803 149 E CB -0.081 29.711 29.700 0.153 0.000 0.750 149 E HN 0.704 nan 8.360 nan 0.000 0.448 150 H N 0.165 119.285 119.070 0.083 0.000 2.289 150 H HA -0.194 4.361 4.556 -0.001 0.000 0.296 150 H C 2.201 177.583 175.328 0.089 0.000 1.091 150 H CA 2.562 58.651 56.048 0.067 0.000 1.274 150 H CB -0.205 29.582 29.762 0.041 0.000 1.364 150 H HN 0.139 nan 8.280 nan 0.000 0.490 151 Q N 0.384 120.274 119.800 0.150 0.000 2.084 151 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 151 Q C 2.598 178.634 176.000 0.061 0.000 0.978 151 Q CA 2.193 58.052 55.803 0.094 0.000 0.844 151 Q CB -0.559 28.305 28.738 0.209 0.000 0.898 151 Q HN 0.617 nan 8.270 nan 0.000 0.426 152 S N -0.626 115.154 115.700 0.134 0.000 2.382 152 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 152 S C 1.988 176.610 174.600 0.038 0.000 1.027 152 S CA 1.345 59.623 58.200 0.131 0.000 0.991 152 S CB -0.621 62.736 63.200 0.261 0.000 0.823 152 S HN 0.459 nan 8.310 nan 0.000 0.469 153 I N 1.695 122.267 120.570 0.003 0.000 2.353 153 I HA -0.111 4.058 4.170 -0.001 0.000 0.248 153 I C 2.640 178.712 176.117 -0.074 0.000 1.119 153 I CA 1.141 62.417 61.300 -0.040 0.000 1.417 153 I CB -0.261 37.711 38.000 -0.047 0.000 1.078 153 I HN 0.247 nan 8.210 nan 0.000 0.421 154 K N 0.726 121.052 120.400 -0.123 0.000 2.152 154 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 154 K C 1.809 178.376 176.600 -0.055 0.000 1.048 154 K CA 1.310 57.529 56.287 -0.114 0.000 0.933 154 K CB -0.266 32.144 32.500 -0.151 0.000 0.721 154 K HN 0.311 nan 8.250 nan 0.000 0.447 155 N N 1.055 119.736 118.700 -0.033 0.000 2.166 155 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 155 N C 1.675 177.168 175.510 -0.030 0.000 1.019 155 N CA 0.996 54.033 53.050 -0.022 0.000 0.856 155 N CB -0.158 38.324 38.487 -0.007 0.000 0.993 155 N HN 0.098 nan 8.380 nan 0.000 0.426 156 I N 1.341 121.891 120.570 -0.033 0.000 2.202 156 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 156 I C 2.223 178.321 176.117 -0.033 0.000 1.091 156 I CA 0.669 61.949 61.300 -0.034 0.000 1.368 156 I CB -1.020 36.959 38.000 -0.035 0.000 1.058 156 I HN 0.054 nan 8.210 nan 0.000 0.410 157 I N 0.473 121.021 120.570 -0.037 0.000 2.194 157 I HA -0.368 3.801 4.170 -0.001 0.000 0.246 157 I C 2.726 178.827 176.117 -0.027 0.000 1.093 157 I CA 1.540 62.820 61.300 -0.033 0.000 1.355 157 I CB -0.377 37.599 38.000 -0.039 0.000 1.046 157 I HN 0.374 nan 8.210 nan 0.000 0.413 158 Q N 1.115 120.899 119.800 -0.027 0.000 2.079 158 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 158 Q C 2.381 178.368 176.000 -0.021 0.000 0.974 158 Q CA 1.479 57.269 55.803 -0.022 0.000 0.840 158 Q CB -0.017 28.709 28.738 -0.020 0.000 0.898 158 Q HN 0.509 nan 8.270 nan 0.000 0.430 159 L N -0.066 121.142 121.223 -0.025 0.000 2.056 159 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 159 L C 2.437 179.294 176.870 -0.022 0.000 1.078 159 L CA 0.720 55.545 54.840 -0.026 0.000 0.749 159 L CB -0.389 41.650 42.059 -0.032 0.000 0.901 159 L HN 0.136 nan 8.230 nan 0.000 0.433 160 V N -0.293 119.608 119.914 -0.021 0.000 2.261 160 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 160 V C 2.173 178.258 176.094 -0.014 0.000 1.047 160 V CA 1.955 64.244 62.300 -0.018 0.000 1.015 160 V CB -0.558 31.254 31.823 -0.018 0.000 0.642 160 V HN 0.416 nan 8.190 nan 0.000 0.446 161 D N 0.487 120.878 120.400 -0.014 0.000 2.133 161 D HA -0.214 4.425 4.640 -0.001 0.000 0.192 161 D C 2.179 178.473 176.300 -0.010 0.000 1.001 161 D CA 2.003 55.996 54.000 -0.011 0.000 0.844 161 D CB -0.378 40.416 40.800 -0.011 0.000 0.944 161 D HN 0.466 nan 8.370 nan 0.000 0.447 162 A N 0.404 123.217 122.820 -0.012 0.000 1.897 162 A HA 0.042 4.362 4.320 -0.001 0.000 0.215 162 A C 2.392 179.970 177.584 -0.010 0.000 1.181 162 A CA 1.973 54.003 52.037 -0.011 0.000 0.620 162 A CB -0.958 18.035 19.000 -0.013 0.000 0.821 162 A HN 0.309 nan 8.150 nan 0.000 0.443 163 G N -0.982 107.811 108.800 -0.011 0.000 2.432 163 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.219 163 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.219 163 G C 1.426 176.323 174.900 -0.006 0.000 1.135 163 G CA 1.152 46.246 45.100 -0.010 0.000 0.767 163 G HN 0.332 nan 8.290 nan 0.000 0.550 164 M N 0.484 120.080 119.600 -0.007 0.000 2.374 164 M HA 0.068 4.547 4.480 -0.001 0.000 0.264 164 M C 2.196 178.495 176.300 -0.002 0.000 1.067 164 M CA 0.838 56.135 55.300 -0.005 0.000 1.103 164 M CB -0.600 31.996 32.600 -0.006 0.000 1.402 164 M HN 0.231 nan 8.290 nan 0.000 0.444 165 K N -0.706 119.693 120.400 -0.002 0.000 2.288 165 K HA -0.005 4.314 4.320 -0.001 0.000 0.201 165 K C 1.648 178.250 176.600 0.002 0.000 1.048 165 K CA 0.729 57.015 56.287 -0.001 0.000 0.956 165 K CB 0.364 32.862 32.500 -0.002 0.000 0.746 165 K HN 0.153 nan 8.250 nan 0.000 0.461 166 V N -0.804 119.112 119.914 0.003 0.000 3.485 166 V HA 0.140 4.259 4.120 -0.001 0.000 0.280 166 V C 0.712 176.813 176.094 0.012 0.000 1.495 166 V CA 0.585 62.889 62.300 0.006 0.000 1.018 166 V CB 1.103 32.928 31.823 0.002 0.000 0.818 166 V HN 0.482 nan 8.190 nan 0.000 0.436 167 G N 1.307 110.112 108.800 0.009 0.000 2.137 167 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.237 167 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.237 167 G C -0.069 174.834 174.900 0.005 0.000 1.002 167 G CA 0.474 45.581 45.100 0.011 0.000 0.702 167 G HN 0.395 nan 8.290 nan 0.000 0.515 168 M N 1.665 121.265 119.600 0.000 0.000 2.080 168 M HA 0.584 5.064 4.480 -0.001 0.000 0.350 168 M C -2.173 174.124 176.300 -0.005 0.000 1.173 168 M CA -2.604 52.694 55.300 -0.004 0.000 1.052 168 M CB 1.059 33.654 32.600 -0.008 0.000 1.577 168 M HN -0.039 nan 8.290 nan 0.000 0.455 169 P HA 0.185 nan 4.420 nan 0.000 0.269 169 P C -1.078 176.221 177.300 -0.002 0.000 1.209 169 P CA -0.171 62.933 63.100 0.006 0.000 0.776 169 P CB 0.450 32.168 31.700 0.029 0.000 0.876 170 T N 2.856 117.408 114.554 -0.003 0.000 2.823 170 T HA 0.534 4.884 4.350 -0.001 0.000 0.279 170 T C -0.152 174.542 174.700 -0.009 0.000 0.998 170 T CA -0.435 61.657 62.100 -0.014 0.000 0.994 170 T CB 0.655 69.510 68.868 -0.021 0.000 0.960 170 T HN 0.358 nan 8.240 nan 0.000 0.448 171 M N 3.410 122.998 119.600 -0.020 0.000 2.149 171 M HA 0.680 5.159 4.480 -0.001 0.000 0.342 171 M C -0.698 175.579 176.300 -0.038 0.000 1.068 171 M CA -0.772 54.518 55.300 -0.018 0.000 0.991 171 M CB 0.621 33.211 32.600 -0.017 0.000 1.596 171 M HN 0.687 nan 8.290 nan 0.000 0.439 172 A N 5.225 128.024 122.820 -0.036 0.000 2.274 172 A HA 0.659 4.979 4.320 -0.001 0.000 0.309 172 A C -0.931 176.619 177.584 -0.056 0.000 1.226 172 A CA -0.619 51.388 52.037 -0.049 0.000 0.853 172 A CB 0.681 19.656 19.000 -0.042 0.000 1.146 172 A HN 0.672 nan 8.150 nan 0.000 0.518 173 V N 2.673 122.541 119.914 -0.076 0.000 2.417 173 V HA 0.403 4.522 4.120 -0.001 0.000 0.291 173 V C 0.674 176.719 176.094 -0.081 0.000 1.024 173 V CA -0.242 62.008 62.300 -0.083 0.000 0.861 173 V CB 1.529 33.299 31.823 -0.088 0.000 0.985 173 V HN 0.975 nan 8.190 nan 0.000 0.436 174 T N 1.507 116.053 114.554 -0.015 0.000 2.987 174 T HA 0.467 4.816 4.350 -0.001 0.000 0.288 174 T C 0.501 175.328 174.700 0.212 0.000 0.981 174 T CA -0.202 61.959 62.100 0.101 0.000 1.031 174 T CB 0.262 69.285 68.868 0.259 0.000 0.976 174 T HN 0.875 nan 8.240 nan 0.000 0.612 175 G N 2.413 111.207 108.800 -0.010 0.000 2.395 175 G HA2 0.549 4.508 3.960 -0.001 0.000 0.283 175 G HA3 0.549 4.508 3.960 -0.001 0.000 0.283 175 G C -0.364 174.702 174.900 0.277 0.000 1.178 175 G CA -0.628 44.508 45.100 0.060 0.000 0.837 175 G HN 0.719 nan 8.290 nan 0.000 0.518 182 R N 4.630 125.009 120.500 -0.201 0.000 2.937 182 R HA 0.480 4.819 4.340 -0.001 0.000 0.264 182 R C -0.582 175.738 176.300 0.034 0.000 1.334 182 R CA -0.565 55.434 56.100 -0.168 0.000 1.516 182 R CB 0.365 30.738 30.300 0.122 0.000 1.187 182 R HN 0.818 nan 8.270 nan 0.000 0.609 183 D N -0.659 119.720 120.400 -0.036 0.000 2.494 183 D HA -0.024 4.616 4.640 -0.001 0.000 0.259 183 D C 0.632 177.041 176.300 0.181 0.000 1.109 183 D CA -0.769 53.284 54.000 0.089 0.000 1.040 183 D CB 0.784 41.606 40.800 0.037 0.000 1.175 183 D HN 0.034 nan 8.370 nan 0.000 0.584 184 Q N 0.306 120.203 119.800 0.162 0.000 2.084 184 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 184 Q C 2.000 178.069 176.000 0.115 0.000 0.978 184 Q CA 1.666 57.570 55.803 0.169 0.000 0.844 184 Q CB -0.114 28.683 28.738 0.098 0.000 0.898 184 Q HN 0.703 nan 8.270 nan 0.000 0.426 185 R N -0.955 119.587 120.500 0.070 0.000 2.120 185 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 185 R C 2.208 178.521 176.300 0.021 0.000 1.123 185 R CA 1.521 57.643 56.100 0.036 0.000 0.975 185 R CB -1.093 29.224 30.300 0.029 0.000 0.866 185 R HN 0.302 nan 8.270 nan 0.000 0.446 186 Y N 1.180 121.419 120.300 -0.101 0.000 2.133 186 Y HA -0.114 4.435 4.550 -0.001 0.000 0.287 186 Y C 1.713 177.517 175.900 -0.159 0.000 1.134 186 Y CA 1.413 59.395 58.100 -0.198 0.000 1.133 186 Y CB -0.337 37.891 38.460 -0.387 0.000 0.987 186 Y HN -0.082 nan 8.280 nan 0.000 0.502 187 F N -0.085 119.850 119.950 -0.026 0.000 2.293 187 F HA -0.141 4.386 4.527 -0.001 0.000 0.300 187 F C 2.666 178.374 175.800 -0.154 0.000 1.086 187 F CA 1.436 59.374 58.000 -0.103 0.000 1.375 187 F CB -1.061 38.001 39.000 0.102 0.000 1.045 187 F HN -0.006 nan 8.300 nan 0.000 0.516 188 S N 0.353 116.079 115.700 0.043 0.000 2.359 188 S HA -0.197 4.273 4.470 -0.001 0.000 0.224 188 S C 2.071 176.621 174.600 -0.083 0.000 1.035 188 S CA 1.251 59.434 58.200 -0.027 0.000 1.018 188 S CB -0.655 62.529 63.200 -0.025 0.000 0.876 188 S HN 0.279 nan 8.310 nan 0.000 0.448 189 L N 1.840 122.978 121.223 -0.143 0.000 1.989 189 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 189 L C 2.370 179.128 176.870 -0.187 0.000 1.071 189 L CA 2.203 56.943 54.840 -0.166 0.000 0.749 189 L CB -1.193 40.744 42.059 -0.204 0.000 0.890 189 L HN 0.252 nan 8.230 nan 0.000 0.431 190 A N -1.230 121.407 122.820 -0.305 0.000 1.858 190 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 190 A C 2.364 179.896 177.584 -0.087 0.000 1.190 190 A CA 2.739 54.646 52.037 -0.217 0.000 0.617 190 A CB -1.463 17.373 19.000 -0.272 0.000 0.827 190 A HN 0.645 nan 8.150 nan 0.000 0.443 191 T N -1.967 112.558 114.554 -0.049 0.000 2.746 191 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 191 T C 1.981 176.651 174.700 -0.051 0.000 1.039 191 T CA 1.647 63.726 62.100 -0.035 0.000 1.142 191 T CB -0.296 68.552 68.868 -0.033 0.000 0.866 191 T HN 0.379 nan 8.240 nan 0.000 0.444 192 R N 1.344 121.809 120.500 -0.059 0.000 2.075 192 R HA 0.207 4.546 4.340 -0.001 0.000 0.232 192 R C 2.382 178.654 176.300 -0.047 0.000 1.126 192 R CA 1.240 57.308 56.100 -0.054 0.000 0.963 192 R CB -1.054 29.213 30.300 -0.054 0.000 0.858 192 R HN 0.577 nan 8.270 nan 0.000 0.435 193 I N 0.391 120.931 120.570 -0.050 0.000 2.163 193 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 193 I C 2.282 178.378 176.117 -0.035 0.000 1.085 193 I CA 1.447 62.723 61.300 -0.040 0.000 1.347 193 I CB -0.539 37.437 38.000 -0.040 0.000 1.044 193 I HN 0.335 nan 8.210 nan 0.000 0.408 194 A N 0.815 123.612 122.820 -0.038 0.000 1.883 194 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 194 A C 2.554 180.118 177.584 -0.033 0.000 1.186 194 A CA 2.089 54.105 52.037 -0.034 0.000 0.624 194 A CB -0.934 18.045 19.000 -0.036 0.000 0.822 194 A HN 0.454 nan 8.150 nan 0.000 0.444 195 A N -0.529 122.270 122.820 -0.036 0.000 1.908 195 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 195 A C 1.963 179.529 177.584 -0.031 0.000 1.181 195 A CA 2.136 54.151 52.037 -0.035 0.000 0.627 195 A CB -0.574 18.400 19.000 -0.042 0.000 0.818 195 A HN 0.586 nan 8.150 nan 0.000 0.445 196 E N -0.944 119.238 120.200 -0.031 0.000 2.118 196 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 196 E C 1.929 178.515 176.600 -0.023 0.000 0.992 196 E CA 1.474 57.858 56.400 -0.026 0.000 0.804 196 E CB -0.152 29.532 29.700 -0.026 0.000 0.741 196 E HN 0.456 nan 8.360 nan 0.000 0.458 197 M N -1.797 117.789 119.600 -0.024 0.000 2.394 197 M HA 0.133 4.612 4.480 -0.001 0.000 0.264 197 M C 1.582 177.869 176.300 -0.021 0.000 1.073 197 M CA 1.482 56.769 55.300 -0.022 0.000 1.111 197 M CB 0.256 32.841 32.600 -0.026 0.000 1.401 197 M HN 0.375 nan 8.290 nan 0.000 0.448 198 G N -1.079 107.707 108.800 -0.022 0.000 2.672 198 G HA2 0.004 3.963 3.960 -0.001 0.000 0.197 198 G HA3 0.004 3.963 3.960 -0.001 0.000 0.197 198 G C 0.291 175.180 174.900 -0.019 0.000 0.995 198 G CA -0.138 44.951 45.100 -0.020 0.000 0.754 198 G HN 0.683 nan 8.290 nan 0.000 0.505 199 A N 0.315 123.122 122.820 -0.021 0.000 2.567 199 A HA 0.496 4.816 4.320 -0.001 0.000 0.240 199 A C 1.224 178.799 177.584 -0.015 0.000 1.053 199 A CA 1.353 53.379 52.037 -0.018 0.000 0.755 199 A CB 0.337 19.324 19.000 -0.023 0.000 0.978 199 A HN 0.392 nan 8.150 nan 0.000 0.507 200 Q N 0.967 120.765 119.800 -0.004 0.000 2.354 200 Q HA 0.298 4.637 4.340 -0.001 0.000 0.203 200 Q C -0.209 175.798 176.000 0.011 0.000 0.933 200 Q CA 0.962 56.766 55.803 0.002 0.000 0.901 200 Q CB 0.220 28.968 28.738 0.017 0.000 1.007 200 Q HN 0.789 nan 8.270 nan 0.000 0.495 201 I N 0.588 121.176 120.570 0.031 0.000 2.545 201 I HA 0.342 4.511 4.170 -0.001 0.000 0.292 201 I C -0.958 175.173 176.117 0.023 0.000 1.040 201 I CA -0.980 60.357 61.300 0.061 0.000 1.068 201 I CB 2.077 40.164 38.000 0.146 0.000 1.251 201 I HN -0.100 nan 8.210 nan 0.000 0.424 202 I N 5.058 125.636 120.570 0.014 0.000 2.465 202 I HA 0.386 4.556 4.170 -0.001 0.000 0.291 202 I C -0.312 175.799 176.117 -0.011 0.000 1.014 202 I CA -0.670 60.622 61.300 -0.012 0.000 1.093 202 I CB 1.809 39.790 38.000 -0.031 0.000 1.267 202 I HN 0.592 nan 8.210 nan 0.000 0.431 203 K N 4.331 124.709 120.400 -0.038 0.000 2.323 203 K HA 0.646 4.965 4.320 -0.001 0.000 0.259 203 K C -0.830 175.693 176.600 -0.129 0.000 0.947 203 K CA -0.140 56.104 56.287 -0.071 0.000 0.819 203 K CB 2.064 34.514 32.500 -0.083 0.000 1.109 203 K HN 0.766 nan 8.250 nan 0.000 0.429 204 T N 1.949 116.403 114.554 -0.167 0.000 2.669 204 T HA 0.437 4.787 4.350 -0.001 0.000 0.283 204 T C -1.470 172.977 174.700 -0.423 0.000 1.019 204 T CA -0.505 61.434 62.100 -0.269 0.000 1.039 204 T CB 0.385 69.140 68.868 -0.188 0.000 1.374 204 T HN 0.407 nan 8.240 nan 0.000 0.523 205 Y N 0.450 120.489 120.300 -0.436 0.000 2.376 205 Y HA 0.540 5.090 4.550 -0.001 0.000 0.325 205 Y C -0.174 175.624 175.900 -0.170 0.000 1.199 205 Y CA -0.603 57.319 58.100 -0.296 0.000 1.206 205 Y CB 0.736 39.009 38.460 -0.312 0.000 1.229 205 Y HN 0.605 nan 8.280 nan 0.000 0.480 206 Y N 1.424 121.710 120.300 -0.023 0.000 2.346 206 Y HA 0.489 5.039 4.550 -0.001 0.000 0.330 206 Y C -0.804 175.095 175.900 -0.002 0.000 1.178 206 Y CA -0.590 57.382 58.100 -0.213 0.000 1.331 206 Y CB 0.565 38.794 38.460 -0.384 0.000 1.253 206 Y HN 0.337 nan 8.280 nan 0.000 0.529 207 V N 6.496 125.920 119.914 -0.817 0.000 2.680 207 V HA 0.167 4.287 4.120 -0.001 0.000 0.309 207 V C 0.675 176.360 176.094 -0.682 0.000 1.052 207 V CA -0.817 61.218 62.300 -0.441 0.000 0.908 207 V CB 1.859 33.693 31.823 0.018 0.000 1.001 207 V HN 0.879 nan 8.190 nan 0.000 0.431 208 E N 2.708 122.750 120.200 -0.264 0.000 2.086 208 E HA -0.188 4.162 4.350 -0.001 0.000 0.200 208 E C 0.446 177.008 176.600 -0.064 0.000 1.012 208 E CA 1.478 57.817 56.400 -0.102 0.000 0.812 208 E CB 0.021 29.722 29.700 0.002 0.000 0.743 208 E HN 0.771 nan 8.360 nan 0.000 0.453 209 K N -2.524 117.852 120.400 -0.039 0.000 2.501 209 K HA 0.556 4.876 4.320 -0.001 0.000 0.252 209 K C 0.418 177.040 176.600 0.038 0.000 0.934 209 K CA -0.238 56.059 56.287 0.017 0.000 0.797 209 K CB 2.317 34.837 32.500 0.034 0.000 1.270 209 K HN 0.024 nan 8.250 nan 0.000 0.431 210 G N 1.715 110.554 108.800 0.065 0.000 2.195 210 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.224 210 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.224 210 G C 0.383 175.331 174.900 0.081 0.000 0.990 210 G CA 0.107 45.246 45.100 0.065 0.000 0.639 210 G HN 0.628 nan 8.290 nan 0.000 0.514 211 F N 1.745 121.662 119.950 -0.056 0.000 2.115 211 F HA -0.063 4.463 4.527 -0.000 0.000 0.300 211 F C 2.397 178.201 175.800 0.007 0.000 1.092 211 F CA 2.736 60.708 58.000 -0.047 0.000 1.245 211 F CB -0.064 38.883 39.000 -0.088 0.000 0.995 211 F HN 0.416 nan 8.300 nan 0.000 0.481 212 E N -0.336 119.919 120.200 0.093 0.000 2.130 212 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 212 E C 2.208 178.747 176.600 -0.100 0.000 0.998 212 E CA 1.541 57.943 56.400 0.004 0.000 0.806 212 E CB -0.182 29.553 29.700 0.058 0.000 0.738 212 E HN 0.486 nan 8.360 nan 0.000 0.459 213 R N 0.165 120.616 120.500 -0.081 0.000 2.115 213 R HA -0.023 4.316 4.340 -0.001 0.000 0.226 213 R C 2.320 178.538 176.300 -0.136 0.000 1.100 213 R CA 0.764 56.816 56.100 -0.081 0.000 0.980 213 R CB -0.122 30.156 30.300 -0.037 0.000 0.875 213 R HN 0.195 nan 8.270 nan 0.000 0.445 214 I N 0.002 120.437 120.570 -0.226 0.000 2.202 214 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 214 I C 2.084 178.015 176.117 -0.309 0.000 1.091 214 I CA 1.119 62.256 61.300 -0.272 0.000 1.368 214 I CB -0.262 37.500 38.000 -0.396 0.000 1.058 214 I HN -0.031 nan 8.210 nan 0.000 0.410 215 V N 1.173 120.833 119.914 -0.422 0.000 2.295 215 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 215 V C 2.741 178.731 176.094 -0.173 0.000 1.049 215 V CA 2.088 64.209 62.300 -0.297 0.000 1.024 215 V CB -1.020 30.641 31.823 -0.270 0.000 0.648 215 V HN 0.496 nan 8.190 nan 0.000 0.447 216 A N 0.397 123.131 122.820 -0.142 0.000 1.972 216 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 216 A C 2.270 179.803 177.584 -0.085 0.000 1.169 216 A CA 1.806 53.786 52.037 -0.095 0.000 0.635 216 A CB -0.973 17.985 19.000 -0.070 0.000 0.810 216 A HN 0.569 nan 8.150 nan 0.000 0.446 217 G N -2.029 106.715 108.800 -0.093 0.000 2.813 217 G HA2 0.157 4.116 3.960 -0.001 0.000 0.209 217 G HA3 0.157 4.116 3.960 -0.001 0.000 0.209 217 G C 0.446 175.300 174.900 -0.076 0.000 1.150 217 G CA 0.761 45.816 45.100 -0.075 0.000 0.785 217 G HN 0.523 nan 8.290 nan 0.000 0.535 218 C N 1.276 120.521 119.300 -0.093 0.000 2.281 218 C HA 0.628 5.087 4.460 -0.001 0.000 0.325 218 C C -1.382 173.559 174.990 -0.082 0.000 1.282 218 C CA -2.025 56.941 59.018 -0.087 0.000 1.640 218 C CB 1.681 29.359 27.740 -0.104 0.000 2.288 218 C HN 0.168 nan 8.230 nan 0.000 0.507 219 P HA 0.043 nan 4.420 nan 0.000 0.241 219 P C 0.117 177.373 177.300 -0.073 0.000 1.191 219 P CA 0.802 63.864 63.100 -0.064 0.000 0.771 219 P CB -0.171 31.500 31.700 -0.049 0.000 0.929 220 V N -5.981 113.885 119.914 -0.080 0.000 3.126 220 V HA 0.728 4.848 4.120 -0.001 0.000 0.314 220 V C -3.012 173.008 176.094 -0.123 0.000 1.138 220 V CA -3.371 58.871 62.300 -0.096 0.000 1.034 220 V CB 1.140 32.921 31.823 -0.070 0.000 1.075 220 V HN -0.367 nan 8.190 nan 0.000 0.442 221 P HA 0.352 nan 4.420 nan 0.000 0.265 221 P C -0.681 176.568 177.300 -0.086 0.000 1.193 221 P CA 0.433 63.399 63.100 -0.224 0.000 0.765 221 P CB 0.222 31.601 31.700 -0.536 0.000 0.823 222 I N 2.750 123.291 120.570 -0.049 0.000 2.493 222 I HA 0.381 4.551 4.170 -0.001 0.000 0.298 222 I C -0.320 175.846 176.117 0.081 0.000 0.998 222 I CA -0.948 60.357 61.300 0.007 0.000 1.137 222 I CB 2.027 40.007 38.000 -0.033 0.000 1.310 222 I HN -0.017 nan 8.210 nan 0.000 0.445 223 V N 6.371 126.333 119.914 0.080 0.000 2.656 223 V HA 0.455 4.574 4.120 -0.001 0.000 0.307 223 V C -0.210 175.900 176.094 0.028 0.000 1.051 223 V CA -0.664 61.681 62.300 0.076 0.000 0.893 223 V CB 2.324 34.191 31.823 0.073 0.000 0.999 223 V HN 0.547 nan 8.190 nan 0.000 0.426 224 I N 2.160 122.741 120.570 0.019 0.000 2.428 224 I HA 0.905 5.074 4.170 -0.001 0.000 0.296 224 I C 0.375 176.438 176.117 -0.091 0.000 0.985 224 I CA -0.405 60.876 61.300 -0.031 0.000 1.260 224 I CB 1.634 39.623 38.000 -0.019 0.000 1.389 224 I HN 0.626 nan 8.210 nan 0.000 0.484 225 A N 4.238 126.941 122.820 -0.195 0.000 2.371 225 A HA 0.510 4.830 4.320 -0.001 0.000 0.257 225 A C 1.315 178.887 177.584 -0.021 0.000 1.089 225 A CA 0.152 52.090 52.037 -0.165 0.000 0.794 225 A CB 0.529 19.283 19.000 -0.410 0.000 1.029 225 A HN 1.075 nan 8.150 nan 0.000 0.488 226 G N 0.933 109.749 108.800 0.026 0.000 2.418 226 G HA2 0.378 4.337 3.960 -0.001 0.000 0.217 226 G HA3 0.378 4.337 3.960 -0.001 0.000 0.217 226 G C 1.189 176.144 174.900 0.093 0.000 1.158 226 G CA 1.005 46.126 45.100 0.036 0.000 0.771 226 G HN 2.396 nan 8.290 nan 0.000 0.545 227 G N -0.316 108.593 108.800 0.181 0.000 2.796 227 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.571 227 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.571 227 G C 0.088 175.061 174.900 0.123 0.000 1.370 227 G CA 0.010 45.248 45.100 0.230 0.000 0.856 227 G HN 1.083 nan 8.290 nan 0.000 0.538 228 K N -0.132 120.328 120.400 0.101 0.000 2.397 228 K HA 0.433 4.753 4.320 -0.001 0.000 0.265 228 K C 0.533 177.139 176.600 0.010 0.000 0.982 228 K CA 0.220 56.538 56.287 0.052 0.000 0.931 228 K CB 0.459 32.986 32.500 0.045 0.000 0.943 228 K HN 0.577 nan 8.250 nan 0.000 0.501 229 K N 1.844 122.234 120.400 -0.017 0.000 2.484 229 K HA 0.054 4.373 4.320 -0.001 0.000 0.280 229 K C -0.910 175.675 176.600 -0.026 0.000 1.013 229 K CA 0.477 56.739 56.287 -0.041 0.000 1.029 229 K CB 0.031 32.505 32.500 -0.042 0.000 0.902 229 K HN 0.594 nan 8.250 nan 0.000 0.481 230 L N 5.653 126.853 121.223 -0.039 0.000 2.309 230 L HA 0.543 4.882 4.340 -0.001 0.000 0.261 230 L C -2.132 174.710 176.870 -0.047 0.000 1.021 230 L CA -2.834 51.984 54.840 -0.037 0.000 0.823 230 L CB 2.011 44.045 42.059 -0.040 0.000 1.366 230 L HN 0.562 nan 8.230 nan 0.000 0.423 231 P HA 0.027 nan 4.420 nan 0.000 0.265 231 P C -0.123 177.119 177.300 -0.097 0.000 1.193 231 P CA 0.077 63.146 63.100 -0.053 0.000 0.765 231 P CB 0.645 32.307 31.700 -0.063 0.000 0.823 232 E N 2.069 122.211 120.200 -0.097 0.000 2.147 232 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 232 E C 1.897 178.371 176.600 -0.211 0.000 1.005 232 E CA 1.377 57.658 56.400 -0.198 0.000 0.810 232 E CB -0.278 29.171 29.700 -0.418 0.000 0.736 232 E HN 0.355 nan 8.360 nan 0.000 0.460 233 R N 0.431 120.747 120.500 -0.307 0.000 2.092 233 R HA -0.125 4.215 4.340 -0.001 0.000 0.231 233 R C 1.885 178.019 176.300 -0.276 0.000 1.119 233 R CA 1.386 57.185 56.100 -0.502 0.000 0.970 233 R CB 0.005 29.768 30.300 -0.895 0.000 0.864 233 R HN 0.294 nan 8.270 nan 0.000 0.440 234 E N -0.256 119.822 120.200 -0.203 0.000 2.072 234 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 234 E C 1.956 178.488 176.600 -0.113 0.000 0.982 234 E CA 0.937 57.255 56.400 -0.137 0.000 0.803 234 E CB -0.072 29.569 29.700 -0.099 0.000 0.755 234 E HN 0.349 nan 8.360 nan 0.000 0.453 235 A N 1.470 124.223 122.820 -0.111 0.000 1.908 235 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 235 A C 2.205 179.731 177.584 -0.097 0.000 1.181 235 A CA 1.240 53.219 52.037 -0.097 0.000 0.627 235 A CB -0.718 18.223 19.000 -0.100 0.000 0.818 235 A HN 0.141 nan 8.150 nan 0.000 0.445 236 L N -0.993 120.173 121.223 -0.096 0.000 2.141 236 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 236 L C 2.652 179.503 176.870 -0.032 0.000 1.094 236 L CA 1.068 55.876 54.840 -0.052 0.000 0.763 236 L CB -0.526 41.517 42.059 -0.027 0.000 0.908 236 L HN 0.345 nan 8.230 nan 0.000 0.437 237 E N 0.128 120.282 120.200 -0.076 0.000 2.077 237 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 237 E C 2.135 178.690 176.600 -0.074 0.000 0.989 237 E CA 1.345 57.707 56.400 -0.064 0.000 0.800 237 E CB -0.145 29.494 29.700 -0.103 0.000 0.746 237 E HN 0.441 nan 8.360 nan 0.000 0.452 238 M N -0.049 119.457 119.600 -0.158 0.000 2.080 238 M HA -0.219 4.261 4.480 -0.001 0.000 0.260 238 M C 2.422 178.474 176.300 -0.414 0.000 1.068 238 M CA 1.561 56.650 55.300 -0.352 0.000 1.109 238 M CB -0.201 32.254 32.600 -0.242 0.000 1.342 238 M HN 0.179 nan 8.290 nan 0.000 0.405 239 C N -0.560 118.614 119.300 -0.210 0.000 2.413 239 C HA -0.223 4.236 4.460 -0.001 0.000 0.276 239 C C 2.285 177.193 174.990 -0.137 0.000 1.236 239 C CA 1.044 59.960 59.018 -0.171 0.000 1.735 239 C CB -1.625 26.066 27.740 -0.081 0.000 2.031 239 C HN 0.889 nan 8.230 nan 0.000 0.474 240 W N 1.168 122.345 121.300 -0.206 0.000 2.355 240 W HA -0.179 4.480 4.660 -0.001 0.000 0.309 240 W C 2.549 178.964 176.519 -0.174 0.000 1.206 240 W CA 1.561 58.816 57.345 -0.150 0.000 1.284 240 W CB -0.321 29.076 29.460 -0.106 0.000 1.145 240 W HN 0.289 nan 8.180 nan 0.000 0.502 241 Q N 0.365 120.227 119.800 0.104 0.000 2.030 241 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 241 Q C 2.383 178.204 176.000 -0.297 0.000 0.986 241 Q CA 2.109 57.881 55.803 -0.051 0.000 0.843 241 Q CB -1.532 27.107 28.738 -0.165 0.000 0.904 241 Q HN 0.445 nan 8.270 nan 0.000 0.420 242 A N 1.435 123.925 122.820 -0.550 0.000 1.851 242 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 242 A C 2.120 179.611 177.584 -0.156 0.000 1.195 242 A CA 1.604 53.371 52.037 -0.450 0.000 0.622 242 A CB -0.700 17.985 19.000 -0.524 0.000 0.831 242 A HN 0.287 nan 8.150 nan 0.000 0.444 243 I N 0.434 120.861 120.570 -0.238 0.000 2.118 243 I HA -0.251 3.918 4.170 -0.001 0.000 0.241 243 I C 2.219 178.162 176.117 -0.290 0.000 1.070 243 I CA 2.331 63.492 61.300 -0.232 0.000 1.327 243 I CB -1.626 36.201 38.000 -0.289 0.000 1.034 243 I HN 0.464 nan 8.210 nan 0.000 0.405 244 D N 0.614 120.700 120.400 -0.524 0.000 2.182 244 D HA -0.222 4.417 4.640 -0.001 0.000 0.201 244 D C 1.954 178.116 176.300 -0.231 0.000 0.986 244 D CA 1.248 54.903 54.000 -0.575 0.000 0.847 244 D CB 0.027 40.147 40.800 -1.134 0.000 0.942 244 D HN 0.433 nan 8.370 nan 0.000 0.467 245 Q N -1.466 118.289 119.800 -0.076 0.000 2.320 245 Q HA 0.298 4.638 4.340 -0.001 0.000 0.201 245 Q C 0.974 177.048 176.000 0.124 0.000 0.910 245 Q CA 0.441 56.306 55.803 0.103 0.000 0.946 245 Q CB 0.971 29.900 28.738 0.319 0.000 1.062 245 Q HN 0.370 nan 8.270 nan 0.000 0.503 246 G N 0.101 108.936 108.800 0.057 0.000 2.205 246 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.180 246 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.180 246 G C 0.213 175.139 174.900 0.042 0.000 1.004 246 G CA -0.319 44.791 45.100 0.017 0.000 0.670 246 G HN 0.455 nan 8.290 nan 0.000 0.496 247 A N 0.415 123.323 122.820 0.147 0.000 2.483 247 A HA 0.633 4.952 4.320 -0.001 0.000 0.238 247 A C 1.375 178.977 177.584 0.031 0.000 1.070 247 A CA 1.212 53.335 52.037 0.144 0.000 0.770 247 A CB 0.412 19.534 19.000 0.203 0.000 1.008 247 A HN 0.960 nan 8.150 nan 0.000 0.497 248 S N 0.374 116.099 115.700 0.041 0.000 2.597 248 S HA 0.480 4.950 4.470 -0.001 0.000 0.224 248 S C 0.678 175.361 174.600 0.138 0.000 0.955 248 S CA 0.495 58.724 58.200 0.048 0.000 0.933 248 S CB -0.419 62.765 63.200 -0.027 0.000 0.788 248 S HN 1.789 nan 8.310 nan 0.000 0.488 249 G N 0.653 109.490 108.800 0.062 0.000 2.368 249 G HA2 0.302 4.261 3.960 -0.001 0.000 0.302 249 G HA3 0.302 4.261 3.960 -0.001 0.000 0.302 249 G C -1.397 173.498 174.900 -0.008 0.000 1.329 249 G CA -0.307 44.794 45.100 0.002 0.000 0.935 249 G HN 0.694 nan 8.290 nan 0.000 0.590 250 V N -2.560 117.330 119.914 -0.039 0.000 2.914 250 V HA 0.895 5.014 4.120 -0.001 0.000 0.314 250 V C -1.117 174.965 176.094 -0.020 0.000 1.084 250 V CA -0.685 61.595 62.300 -0.034 0.000 0.963 250 V CB 2.312 34.105 31.823 -0.050 0.000 1.025 250 V HN 0.780 nan 8.190 nan 0.000 0.432 251 D N 3.894 124.285 120.400 -0.016 0.000 2.551 251 D HA 0.363 5.002 4.640 -0.001 0.000 0.294 251 D C 0.071 176.395 176.300 0.039 0.000 1.201 251 D CA -0.349 53.654 54.000 0.005 0.000 0.941 251 D CB 0.330 41.117 40.800 -0.020 0.000 0.995 251 D HN 0.576 nan 8.370 nan 0.000 0.502 252 M N 0.744 120.377 119.600 0.054 0.000 2.245 252 M HA 0.311 4.791 4.480 -0.001 0.000 0.344 252 M C 1.177 177.560 176.300 0.138 0.000 1.170 252 M CA 0.248 55.584 55.300 0.059 0.000 1.135 252 M CB 1.422 34.041 32.600 0.032 0.000 1.574 252 M HN 0.376 nan 8.290 nan 0.000 0.452 253 G N 2.583 111.436 108.800 0.087 0.000 2.465 253 G HA2 0.134 4.094 3.960 -0.001 0.000 0.178 253 G HA3 0.134 4.094 3.960 -0.001 0.000 0.178 253 G C 1.209 175.583 174.900 -0.876 0.000 1.591 253 G CA -0.264 44.906 45.100 0.117 0.000 0.689 253 G HN 0.642 nan 8.290 nan 0.000 0.708 254 R N 0.944 120.937 120.500 -0.845 0.000 2.091 254 R HA -0.013 4.327 4.340 -0.001 0.000 0.238 254 R C 1.858 177.790 176.300 -0.613 0.000 1.136 254 R CA 1.335 56.810 56.100 -1.042 0.000 0.959 254 R CB -0.315 29.751 30.300 -0.389 0.000 0.856 254 R HN 0.219 nan 8.270 nan 0.000 0.437 255 N N 0.483 118.987 118.700 -0.328 0.000 2.609 255 N HA -0.057 4.683 4.740 -0.001 0.000 0.190 255 N C 1.356 176.764 175.510 -0.171 0.000 1.157 255 N CA 0.938 53.873 53.050 -0.192 0.000 0.918 255 N CB 0.227 38.644 38.487 -0.116 0.000 0.978 255 N HN 0.358 nan 8.380 nan 0.000 0.448 256 I N -0.770 119.655 120.570 -0.241 0.000 3.393 256 I HA -0.039 4.130 4.170 -0.001 0.000 0.250 256 I C 1.483 177.562 176.117 -0.063 0.000 1.122 256 I CA 0.164 61.404 61.300 -0.100 0.000 1.484 256 I CB -0.256 37.739 38.000 -0.007 0.000 1.468 256 I HN -0.093 nan 8.210 nan 0.000 0.461 257 F N 1.051 121.009 119.950 0.013 0.000 2.604 257 F HA 0.095 4.622 4.527 -0.001 0.000 0.298 257 F C 1.877 177.659 175.800 -0.030 0.000 1.131 257 F CA 0.528 58.517 58.000 -0.018 0.000 1.457 257 F CB -1.063 37.919 39.000 -0.030 0.000 1.095 257 F HN 0.038 nan 8.300 nan 0.000 0.574 258 Q N 0.473 120.238 119.800 -0.058 0.000 2.280 258 Q HA 0.155 4.494 4.340 -0.001 0.000 0.201 258 Q C 0.629 176.624 176.000 -0.009 0.000 0.890 258 Q CA -0.178 55.631 55.803 0.009 0.000 0.947 258 Q CB 0.316 29.018 28.738 -0.061 0.000 1.081 258 Q HN 0.393 nan 8.270 nan 0.000 0.502 259 S N 0.002 115.699 115.700 -0.004 0.000 2.632 259 S HA 0.052 4.522 4.470 -0.001 0.000 0.271 259 S C 0.527 175.134 174.600 0.012 0.000 1.260 259 S CA -0.622 57.596 58.200 0.030 0.000 1.010 259 S CB 0.860 64.101 63.200 0.070 0.000 0.965 259 S HN 0.120 nan 8.310 nan 0.000 0.534 260 D N 0.762 121.156 120.400 -0.010 0.000 2.347 260 D HA 0.038 4.677 4.640 -0.001 0.000 0.215 260 D C -0.032 175.964 176.300 -0.506 0.000 0.976 260 D CA 0.950 54.808 54.000 -0.237 0.000 0.884 260 D CB -0.048 40.581 40.800 -0.284 0.000 0.915 260 D HN 0.572 nan 8.370 nan 0.000 0.526 261 H N -0.863 118.266 119.070 0.098 0.000 2.429 261 H HA 0.180 4.735 4.556 -0.001 0.000 0.231 261 H C -1.844 173.547 175.328 0.105 0.000 1.416 261 H CA -1.266 54.823 56.048 0.068 0.000 1.443 261 H CB 1.626 31.389 29.762 0.003 0.000 1.591 261 H HN -0.053 nan 8.280 nan 0.000 0.507 262 P HA -0.187 nan 4.420 nan 0.000 0.213 262 P C 1.888 179.222 177.300 0.057 0.000 1.170 262 P CA 0.834 63.983 63.100 0.082 0.000 0.902 262 P CB 0.456 32.184 31.700 0.046 0.000 0.789 263 V N 0.210 120.117 119.914 -0.013 0.000 2.282 263 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 263 V C 2.521 178.560 176.094 -0.092 0.000 1.057 263 V CA 2.401 64.606 62.300 -0.158 0.000 1.032 263 V CB -1.880 29.777 31.823 -0.277 0.000 0.645 263 V HN 0.121 nan 8.190 nan 0.000 0.447 264 A N -0.465 122.362 122.820 0.012 0.000 1.883 264 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 264 A C 2.186 179.894 177.584 0.207 0.000 1.186 264 A CA 2.578 54.654 52.037 0.065 0.000 0.624 264 A CB -0.604 18.387 19.000 -0.015 0.000 0.822 264 A HN 0.486 nan 8.150 nan 0.000 0.444 265 M N -0.278 119.487 119.600 0.276 0.000 2.108 265 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 265 M C 2.097 178.450 176.300 0.089 0.000 1.066 265 M CA 1.924 57.326 55.300 0.169 0.000 1.107 265 M CB -0.657 31.996 32.600 0.089 0.000 1.356 265 M HN 0.451 nan 8.290 nan 0.000 0.406 266 M N -0.514 119.130 119.600 0.074 0.000 2.080 266 M HA -0.273 4.206 4.480 -0.001 0.000 0.260 266 M C 2.078 178.432 176.300 0.089 0.000 1.068 266 M CA 1.910 57.255 55.300 0.076 0.000 1.109 266 M CB -0.654 31.995 32.600 0.082 0.000 1.342 266 M HN 0.225 nan 8.290 nan 0.000 0.405 267 K N 0.364 120.807 120.400 0.071 0.000 2.103 267 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 267 K C 2.129 178.797 176.600 0.114 0.000 1.048 267 K CA 1.472 57.815 56.287 0.092 0.000 0.930 267 K CB -0.326 32.206 32.500 0.055 0.000 0.716 267 K HN 0.318 nan 8.250 nan 0.000 0.444 268 A N 1.139 124.026 122.820 0.111 0.000 1.858 268 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 268 A C 2.405 180.047 177.584 0.096 0.000 1.190 268 A CA 1.613 53.717 52.037 0.112 0.000 0.617 268 A CB -0.843 18.225 19.000 0.113 0.000 0.827 268 A HN 0.068 nan 8.150 nan 0.000 0.443 269 V N 0.409 120.366 119.914 0.071 0.000 2.324 269 V HA -0.329 3.791 4.120 -0.001 0.000 0.250 269 V C 2.734 178.865 176.094 0.061 0.000 1.060 269 V CA 2.204 64.533 62.300 0.048 0.000 1.042 269 V CB -0.909 30.933 31.823 0.032 0.000 0.650 269 V HN 0.577 nan 8.190 nan 0.000 0.450 270 Q N -0.286 119.581 119.800 0.111 0.000 2.084 270 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 270 Q C 2.520 178.615 176.000 0.158 0.000 0.978 270 Q CA 1.881 57.784 55.803 0.166 0.000 0.844 270 Q CB -0.544 28.320 28.738 0.211 0.000 0.898 270 Q HN 0.669 nan 8.270 nan 0.000 0.426 271 A N 0.628 123.568 122.820 0.201 0.000 1.883 271 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 271 A C 2.434 180.124 177.584 0.176 0.000 1.186 271 A CA 1.763 53.961 52.037 0.269 0.000 0.624 271 A CB -0.770 18.353 19.000 0.205 0.000 0.822 271 A HN 0.214 nan 8.150 nan 0.000 0.444 272 V N -0.670 119.314 119.914 0.117 0.000 2.358 272 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 272 V C 2.547 178.631 176.094 -0.017 0.000 1.047 272 V CA 1.916 64.275 62.300 0.098 0.000 1.035 272 V CB -0.645 31.241 31.823 0.106 0.000 0.658 272 V HN 0.371 nan 8.190 nan 0.000 0.452 273 V N -0.644 119.211 119.914 -0.097 0.000 2.323 273 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 273 V C 2.327 178.206 176.094 -0.359 0.000 1.041 273 V CA 1.863 64.008 62.300 -0.258 0.000 1.025 273 V CB -0.724 30.888 31.823 -0.351 0.000 0.656 273 V HN 0.598 nan 8.190 nan 0.000 0.451 274 H N -1.188 117.736 119.070 -0.243 0.000 2.497 274 H HA 0.121 4.676 4.556 -0.001 0.000 0.282 274 H C 1.361 176.447 175.328 -0.403 0.000 1.003 274 H CA 1.124 56.926 56.048 -0.410 0.000 1.307 274 H CB 0.262 29.627 29.762 -0.662 0.000 1.437 274 H HN 0.515 nan 8.280 nan 0.000 0.544 275 H N 0.136 119.283 119.070 0.128 0.000 2.674 275 H HA 0.134 4.690 4.556 -0.001 0.000 0.274 275 H C 0.249 175.621 175.328 0.073 0.000 1.121 275 H CA -0.339 55.766 56.048 0.094 0.000 1.132 275 H CB 0.415 30.233 29.762 0.094 0.000 1.606 275 H HN 0.150 nan 8.280 nan 0.000 0.558 276 N N 1.456 120.225 118.700 0.114 0.000 2.708 276 N HA -0.173 4.566 4.740 -0.001 0.000 0.251 276 N C 0.081 175.705 175.510 0.190 0.000 1.123 276 N CA 0.717 53.828 53.050 0.102 0.000 0.739 276 N CB -0.618 37.919 38.487 0.083 0.000 1.113 276 N HN 0.477 nan 8.380 nan 0.000 0.561 277 E N 0.356 120.681 120.200 0.208 0.000 2.438 277 E HA 0.066 4.416 4.350 -0.001 0.000 0.261 277 E C 0.949 177.736 176.600 0.312 0.000 1.103 277 E CA 0.438 56.966 56.400 0.214 0.000 0.959 277 E CB 0.468 30.277 29.700 0.182 0.000 0.958 277 E HN 0.426 nan 8.360 nan 0.000 0.447 278 T N -2.069 112.600 114.554 0.192 0.000 2.918 278 T HA 0.473 4.823 4.350 -0.001 0.000 0.283 278 T C 1.211 175.882 174.700 -0.048 0.000 1.001 278 T CA -0.259 61.851 62.100 0.016 0.000 1.041 278 T CB 1.536 70.342 68.868 -0.103 0.000 1.028 278 T HN 0.377 nan 8.240 nan 0.000 0.511 279 A N 1.448 124.105 122.820 -0.272 0.000 1.917 279 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 279 A C 1.982 179.539 177.584 -0.044 0.000 1.182 279 A CA 1.941 53.897 52.037 -0.135 0.000 0.633 279 A CB -1.035 17.821 19.000 -0.241 0.000 0.819 279 A HN 0.907 nan 8.150 nan 0.000 0.448 280 D N -0.840 119.513 120.400 -0.078 0.000 2.084 280 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 280 D C 2.190 178.533 176.300 0.072 0.000 0.985 280 D CA 0.823 54.828 54.000 0.009 0.000 0.826 280 D CB -0.384 40.395 40.800 -0.035 0.000 0.978 280 D HN 0.118 nan 8.370 nan 0.000 0.456 281 R N 0.870 121.391 120.500 0.035 0.000 2.113 281 R HA -0.105 4.234 4.340 -0.001 0.000 0.244 281 R C 2.150 178.496 176.300 0.077 0.000 1.142 281 R CA 1.370 57.501 56.100 0.050 0.000 0.953 281 R CB -1.045 29.282 30.300 0.046 0.000 0.860 281 R HN 0.197 nan 8.270 nan 0.000 0.438 282 A N -0.223 122.655 122.820 0.097 0.000 1.877 282 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 282 A C 2.122 179.799 177.584 0.155 0.000 1.186 282 A CA 1.449 53.557 52.037 0.119 0.000 0.620 282 A CB -0.892 18.182 19.000 0.123 0.000 0.822 282 A HN 0.439 nan 8.150 nan 0.000 0.443 283 Y N 1.054 121.376 120.300 0.036 0.000 2.256 283 Y HA -0.206 4.343 4.550 -0.001 0.000 0.288 283 Y C 2.137 178.109 175.900 0.120 0.000 1.155 283 Y CA 2.110 60.252 58.100 0.070 0.000 1.203 283 Y CB -0.283 38.187 38.460 0.018 0.000 0.980 283 Y HN 0.523 nan 8.280 nan 0.000 0.530 284 E N -0.647 119.569 120.200 0.028 0.000 2.152 284 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 284 E C 2.134 178.691 176.600 -0.072 0.000 0.983 284 E CA 0.613 56.974 56.400 -0.066 0.000 0.818 284 E CB -0.231 29.464 29.700 -0.008 0.000 0.758 284 E HN 0.335 nan 8.360 nan 0.000 0.467 285 L N 0.574 121.794 121.223 -0.006 0.000 2.131 285 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 285 L C 2.057 178.915 176.870 -0.020 0.000 1.092 285 L CA 1.744 56.583 54.840 -0.001 0.000 0.759 285 L CB -0.494 41.594 42.059 0.048 0.000 0.903 285 L HN 0.225 nan 8.230 nan 0.000 0.435 286 Y N 0.190 120.394 120.300 -0.160 0.000 2.286 286 Y HA -0.104 4.445 4.550 -0.001 0.000 0.293 286 Y C 2.329 178.042 175.900 -0.313 0.000 1.124 286 Y CA 1.298 59.275 58.100 -0.206 0.000 1.178 286 Y CB -0.129 38.221 38.460 -0.182 0.000 1.010 286 Y HN 0.099 nan 8.280 nan 0.000 0.536 287 L N 0.008 120.954 121.223 -0.463 0.000 2.313 287 L HA -0.099 4.241 4.340 -0.001 0.000 0.214 287 L C 2.443 179.089 176.870 -0.372 0.000 1.119 287 L CA 1.170 55.702 54.840 -0.513 0.000 0.809 287 L CB -0.622 41.195 42.059 -0.402 0.000 0.933 287 L HN 0.331 nan 8.230 nan 0.000 0.449 288 S N -1.616 113.921 115.700 -0.271 0.000 2.461 288 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 288 S C 0.751 175.221 174.600 -0.217 0.000 1.005 288 S CA 0.081 58.162 58.200 -0.197 0.000 0.942 288 S CB 0.080 63.205 63.200 -0.124 0.000 0.776 288 S HN 0.356 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.027 120.200 -0.289 0.000 2.725 289 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 289 E CA 0.000 56.227 56.400 -0.289 0.000 0.976 289 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440