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 3gkf_1_K 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 XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.916 174.900 0.027 0.000 0.946 10 G CA 0.000 45.119 45.100 0.031 0.000 0.502 11 K N 0.707 121.142 120.400 0.058 0.000 2.164 11 K HA 0.501 4.821 4.320 -0.000 0.000 0.258 11 K C -1.606 175.024 176.600 0.050 0.000 0.951 11 K CA -0.762 55.538 56.287 0.023 0.000 0.844 11 K CB 1.942 34.494 32.500 0.086 0.000 1.099 11 K HN 0.058 nan 8.250 nan 0.000 0.435 12 D N 2.487 122.840 120.400 -0.079 0.000 2.440 12 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 12 D C -0.444 175.781 176.300 -0.124 0.000 1.084 12 D CA -0.443 53.550 54.000 -0.011 0.000 0.843 12 D CB 0.512 41.304 40.800 -0.012 0.000 1.097 12 D HN 0.361 nan 8.370 nan 0.000 0.531 13 F N 2.035 121.986 119.950 0.002 0.000 2.765 13 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 13 F C 1.373 177.175 175.800 0.003 0.000 1.111 13 F CA -0.493 57.508 58.000 0.002 0.000 1.359 13 F CB 0.060 39.061 39.000 0.001 0.000 1.097 13 F HN 0.322 nan 8.300 nan 0.000 0.577 14 R N 1.382 121.968 120.500 0.144 0.000 3.188 14 R HA -0.224 4.116 4.340 -0.000 0.000 0.247 14 R C 0.656 177.011 176.300 0.093 0.000 0.918 14 R CA 0.842 56.993 56.100 0.085 0.000 0.629 14 R CB -2.181 28.147 30.300 0.047 0.000 1.087 14 R HN 0.424 nan 8.270 nan 0.000 0.462 15 T N -2.184 112.431 114.554 0.101 0.000 2.962 15 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 15 T C 1.270 175.997 174.700 0.044 0.000 1.088 15 T CA 1.005 63.147 62.100 0.070 0.000 1.127 15 T CB -0.253 68.642 68.868 0.046 0.000 0.883 15 T HN 0.631 nan 8.240 nan 0.000 0.493 16 D N 0.730 121.154 120.400 0.041 0.000 2.312 16 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 16 D C 0.942 177.259 176.300 0.027 0.000 0.964 16 D CA 0.459 54.476 54.000 0.029 0.000 0.877 16 D CB -0.175 40.640 40.800 0.025 0.000 0.924 16 D HN 0.422 nan 8.370 nan 0.000 0.515 17 Q N 1.198 121.018 119.800 0.033 0.000 2.357 17 Q HA 0.330 4.670 4.340 -0.000 0.000 0.266 17 Q C -2.628 173.391 176.000 0.033 0.000 1.021 17 Q CA -1.904 53.917 55.803 0.029 0.000 0.784 17 Q CB 2.505 31.259 28.738 0.027 0.000 1.243 17 Q HN 0.045 nan 8.270 nan 0.000 0.465 18 P HA 0.071 nan 4.420 nan 0.000 0.290 18 P C -1.082 176.235 177.300 0.029 0.000 1.276 18 P CA -0.491 62.626 63.100 0.029 0.000 0.808 18 P CB 1.090 32.803 31.700 0.023 0.000 0.966 19 Q N 2.736 122.555 119.800 0.032 0.000 2.315 19 Q HA 0.044 4.384 4.340 -0.000 0.000 0.289 19 Q C -0.761 175.256 176.000 0.029 0.000 1.044 19 Q CA 0.597 56.419 55.803 0.032 0.000 0.920 19 Q CB 0.414 29.173 28.738 0.034 0.000 1.214 19 Q HN 0.334 nan 8.270 nan 0.000 0.392 20 K N 2.994 123.412 120.400 0.029 0.000 2.426 20 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 20 K C -1.293 175.327 176.600 0.034 0.000 0.941 20 K CA -0.880 55.424 56.287 0.028 0.000 0.808 20 K CB 1.326 33.841 32.500 0.025 0.000 1.265 20 K HN 0.605 nan 8.250 nan 0.000 0.432 21 N N 2.360 121.081 118.700 0.034 0.000 2.444 21 N HA 0.231 4.971 4.740 -0.000 0.000 0.271 21 N C -0.781 174.756 175.510 0.046 0.000 1.069 21 N CA -0.247 52.828 53.050 0.043 0.000 0.965 21 N CB 0.484 38.996 38.487 0.041 0.000 1.092 21 N HN 0.396 nan 8.380 nan 0.000 0.476 22 I N 4.092 124.697 120.570 0.058 0.000 2.452 22 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 22 I C -1.507 174.656 176.117 0.075 0.000 1.079 22 I CA -1.185 60.151 61.300 0.060 0.000 1.387 22 I CB 0.035 38.076 38.000 0.069 0.000 1.404 22 I HN 0.366 nan 8.210 nan 0.000 0.522 23 P HA 0.074 nan 4.420 nan 0.000 0.269 23 P C -0.965 176.398 177.300 0.105 0.000 1.215 23 P CA -0.176 62.965 63.100 0.067 0.000 0.780 23 P CB 0.334 32.048 31.700 0.024 0.000 0.898 24 F N 1.802 121.726 119.950 -0.044 0.000 2.361 24 F HA 0.258 4.785 4.527 0.000 0.000 0.364 24 F C 1.229 176.987 175.800 -0.070 0.000 1.117 24 F CA -0.243 57.718 58.000 -0.064 0.000 1.071 24 F CB 0.994 39.945 39.000 -0.080 0.000 1.188 24 F HN 0.305 nan 8.300 nan 0.000 0.464 25 T N 2.827 117.111 114.554 -0.449 0.000 3.037 25 T HA 0.111 4.461 4.350 -0.000 0.000 0.251 25 T C 0.676 175.171 174.700 -0.342 0.000 1.079 25 T CA -0.178 61.747 62.100 -0.291 0.000 1.067 25 T CB -0.182 68.552 68.868 -0.224 0.000 0.948 25 T HN 0.369 nan 8.240 nan 0.000 0.496 26 L N 2.905 123.772 121.223 -0.593 0.000 2.593 26 L HA 0.151 4.491 4.340 -0.000 0.000 0.287 26 L C 0.541 177.267 176.870 -0.241 0.000 1.243 26 L CA 0.005 54.581 54.840 -0.439 0.000 0.890 26 L CB -0.016 41.750 42.059 -0.488 0.000 1.134 26 L HN 0.212 nan 8.230 nan 0.000 0.502 27 K N 4.618 124.869 120.400 -0.248 0.000 2.402 27 K HA 0.295 4.615 4.320 -0.000 0.000 0.285 27 K C 0.974 177.495 176.600 -0.132 0.000 1.054 27 K CA 0.740 56.923 56.287 -0.174 0.000 1.001 27 K CB -0.200 32.190 32.500 -0.183 0.000 0.946 27 K HN 0.969 nan 8.250 nan 0.000 0.473 28 G N 3.181 111.933 108.800 -0.080 0.000 2.148 28 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 28 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 28 G C 0.333 175.216 174.900 -0.029 0.000 0.981 28 G CA 0.212 45.278 45.100 -0.056 0.000 0.670 28 G HN 0.677 nan 8.290 nan 0.000 0.528 29 C N 0.689 119.996 119.300 0.013 0.000 2.742 29 C HA 0.593 5.053 4.460 -0.000 0.000 0.283 29 C C 2.277 177.356 174.990 0.148 0.000 1.451 29 C CA 0.113 59.176 59.018 0.076 0.000 1.785 29 C CB -0.323 27.508 27.740 0.151 0.000 2.664 29 C HN 0.746 nan 8.230 nan 0.000 0.544 30 G N 0.442 109.304 108.800 0.103 0.000 2.813 30 G HA2 0.282 4.242 3.960 -0.000 0.000 0.209 30 G HA3 0.282 4.242 3.960 -0.000 0.000 0.209 30 G C 0.962 175.873 174.900 0.019 0.000 1.150 30 G CA 0.931 46.096 45.100 0.109 0.000 0.785 30 G HN 0.619 nan 8.290 nan 0.000 0.535 31 A N 0.366 123.178 122.820 -0.014 0.000 2.749 31 A HA 0.689 5.009 4.320 -0.000 0.000 0.299 31 A C 0.038 177.588 177.584 -0.055 0.000 1.105 31 A CA -0.410 51.609 52.037 -0.031 0.000 0.987 31 A CB -0.002 18.986 19.000 -0.019 0.000 1.180 31 A HN 0.198 nan 8.150 nan 0.000 0.528 32 L N -0.489 120.672 121.223 -0.104 0.000 2.330 32 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 32 L C 0.000 176.791 176.870 -0.132 0.000 1.013 32 L CA -1.082 53.688 54.840 -0.117 0.000 0.816 32 L CB 1.483 43.455 42.059 -0.145 0.000 1.287 32 L HN 0.337 nan 8.230 nan 0.000 0.435 33 D N -0.071 120.284 120.400 -0.076 0.000 2.362 33 D HA -0.094 4.546 4.640 -0.000 0.000 0.238 33 D C 0.641 176.924 176.300 -0.028 0.000 1.212 33 D CA 0.251 54.239 54.000 -0.020 0.000 0.902 33 D CB 0.874 41.684 40.800 0.016 0.000 1.180 33 D HN 0.442 nan 8.370 nan 0.000 0.445 34 W N 2.120 123.347 121.300 -0.122 0.000 2.318 34 W HA -0.115 4.545 4.660 -0.000 0.000 0.313 34 W C 2.119 178.567 176.519 -0.119 0.000 1.221 34 W CA 1.904 59.169 57.345 -0.133 0.000 1.266 34 W CB -0.495 28.913 29.460 -0.086 0.000 1.150 34 W HN 0.560 nan 8.180 nan 0.000 0.496 35 G N 0.231 109.254 108.800 0.372 0.000 2.418 35 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 35 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 35 G C 1.441 176.337 174.900 -0.007 0.000 1.158 35 G CA 1.170 46.434 45.100 0.273 0.000 0.771 35 G HN 0.391 nan 8.290 nan 0.000 0.545 36 M N 0.007 119.578 119.600 -0.049 0.000 2.117 36 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 36 M C 2.711 178.900 176.300 -0.185 0.000 1.065 36 M CA 1.589 56.834 55.300 -0.090 0.000 1.114 36 M CB -0.141 32.414 32.600 -0.074 0.000 1.361 36 M HN 0.245 nan 8.290 nan 0.000 0.408 37 Q N -0.942 118.642 119.800 -0.360 0.000 2.170 37 Q HA -0.181 4.159 4.340 -0.000 0.000 0.203 37 Q C 2.196 177.924 176.000 -0.454 0.000 0.976 37 Q CA 1.775 57.221 55.803 -0.595 0.000 0.858 37 Q CB -0.228 27.815 28.738 -1.158 0.000 0.907 37 Q HN 0.586 nan 8.270 nan 0.000 0.433 38 S N 0.332 115.694 115.700 -0.565 0.000 2.368 38 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 38 S C 1.840 176.339 174.600 -0.168 0.000 1.029 38 S CA 0.974 58.875 58.200 -0.498 0.000 0.988 38 S CB 0.063 62.876 63.200 -0.645 0.000 0.838 38 S HN 0.272 nan 8.310 nan 0.000 0.462 39 R N 0.328 120.769 120.500 -0.098 0.000 2.073 39 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 39 R C 2.370 178.683 176.300 0.022 0.000 1.134 39 R CA 1.530 57.616 56.100 -0.023 0.000 0.952 39 R CB -0.503 29.790 30.300 -0.011 0.000 0.850 39 R HN 0.400 nan 8.270 nan 0.000 0.433 40 L N 0.085 121.338 121.223 0.050 0.000 2.083 40 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 40 L C 2.275 179.283 176.870 0.229 0.000 1.083 40 L CA 1.119 56.067 54.840 0.180 0.000 0.752 40 L CB -0.312 41.858 42.059 0.186 0.000 0.899 40 L HN 0.167 nan 8.230 nan 0.000 0.433 41 S N -0.751 115.043 115.700 0.156 0.000 2.423 41 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 41 S C 2.011 176.657 174.600 0.078 0.000 1.014 41 S CA 0.804 59.088 58.200 0.139 0.000 0.965 41 S CB -0.116 63.147 63.200 0.105 0.000 0.785 41 S HN 0.352 nan 8.310 nan 0.000 0.495 42 R N 0.577 121.104 120.500 0.044 0.000 2.075 42 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 42 R C 2.077 178.375 176.300 -0.003 0.000 1.126 42 R CA 1.140 57.251 56.100 0.018 0.000 0.963 42 R CB -0.385 29.918 30.300 0.004 0.000 0.858 42 R HN 0.421 nan 8.270 nan 0.000 0.435 43 I N -0.286 120.276 120.570 -0.012 0.000 2.162 43 I HA -0.138 4.032 4.170 -0.000 0.000 0.238 43 I C 0.389 176.345 176.117 -0.268 0.000 1.076 43 I CA 0.913 62.116 61.300 -0.161 0.000 1.353 43 I CB -0.085 37.787 38.000 -0.214 0.000 1.063 43 I HN -0.084 nan 8.210 nan 0.000 0.408 44 F N 2.135 122.077 119.950 -0.014 0.000 2.405 44 F HA 0.224 4.751 4.527 -0.000 0.000 0.355 44 F C 0.789 176.549 175.800 -0.066 0.000 1.121 44 F CA -0.746 57.228 58.000 -0.044 0.000 1.112 44 F CB 0.100 39.061 39.000 -0.065 0.000 1.126 44 F HN 0.017 nan 8.300 nan 0.000 0.481 45 N N 5.720 124.448 118.700 0.046 0.000 2.411 45 N HA -0.030 4.710 4.740 -0.000 0.000 0.261 45 N C -1.862 173.621 175.510 -0.044 0.000 1.248 45 N CA -0.911 52.130 53.050 -0.015 0.000 0.885 45 N CB 1.251 39.675 38.487 -0.104 0.000 1.062 45 N HN 0.229 nan 8.380 nan 0.000 0.471 46 P HA -0.107 nan 4.420 nan 0.000 0.217 46 P C 1.092 178.329 177.300 -0.104 0.000 1.150 46 P CA 1.268 64.310 63.100 -0.095 0.000 0.832 46 P CB 0.340 32.007 31.700 -0.054 0.000 0.787 47 K N -0.490 119.868 120.400 -0.070 0.000 2.002 47 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 47 K C 2.102 178.645 176.600 -0.095 0.000 1.048 47 K CA 2.326 58.575 56.287 -0.064 0.000 0.930 47 K CB -1.612 30.873 32.500 -0.025 0.000 0.714 47 K HN 0.310 nan 8.250 nan 0.000 0.438 48 T N -2.914 111.555 114.554 -0.142 0.000 3.044 48 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 48 T C 1.228 175.827 174.700 -0.167 0.000 1.081 48 T CA 0.774 62.766 62.100 -0.179 0.000 1.040 48 T CB 0.189 68.867 68.868 -0.318 0.000 0.962 48 T HN 0.369 nan 8.240 nan 0.000 0.506 49 G N 1.329 110.043 108.800 -0.145 0.000 2.249 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 49 G C -0.172 174.734 174.900 0.009 0.000 1.036 49 G CA 0.580 45.618 45.100 -0.102 0.000 0.824 49 G HN 0.754 nan 8.290 nan 0.000 0.504 50 K N -1.451 118.944 120.400 -0.009 0.000 2.495 50 K HA 0.803 5.123 4.320 -0.000 0.000 0.268 50 K C -0.697 175.908 176.600 0.008 0.000 1.008 50 K CA -0.567 55.758 56.287 0.064 0.000 0.882 50 K CB 2.236 34.677 32.500 -0.097 0.000 1.443 50 K HN 0.119 nan 8.250 nan 0.000 0.447 51 T N 0.172 114.747 114.554 0.035 0.000 2.916 51 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 51 T C -1.718 173.014 174.700 0.052 0.000 1.119 51 T CA -0.576 61.513 62.100 -0.019 0.000 1.008 51 T CB 1.347 69.961 68.868 -0.424 0.000 1.129 51 T HN 0.175 nan 8.240 nan 0.000 0.480 52 V N 5.621 125.572 119.914 0.062 0.000 2.328 52 V HA 0.507 4.627 4.120 -0.000 0.000 0.278 52 V C 0.124 176.220 176.094 0.003 0.000 1.021 52 V CA -0.650 61.659 62.300 0.015 0.000 0.838 52 V CB 1.185 32.987 31.823 -0.034 0.000 0.999 52 V HN 0.872 nan 8.190 nan 0.000 0.447 53 M N 6.129 125.735 119.600 0.010 0.000 2.205 53 M HA 0.573 5.053 4.480 -0.000 0.000 0.344 53 M C -1.415 174.946 176.300 0.102 0.000 1.085 53 M CA -0.918 54.395 55.300 0.022 0.000 1.001 53 M CB 1.533 34.120 32.600 -0.021 0.000 1.626 53 M HN 0.576 nan 8.290 nan 0.000 0.442 54 L N 5.788 127.108 121.223 0.161 0.000 2.272 54 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 54 L C -0.915 176.169 176.870 0.357 0.000 1.045 54 L CA 0.077 55.086 54.840 0.282 0.000 0.842 54 L CB 0.724 42.979 42.059 0.327 0.000 1.224 54 L HN 0.748 nan 8.230 nan 0.000 0.430 55 A N 5.350 128.356 122.820 0.310 0.000 2.276 55 A HA 0.644 4.964 4.320 -0.000 0.000 0.316 55 A C -0.536 177.214 177.584 0.276 0.000 1.229 55 A CA -0.491 51.645 52.037 0.164 0.000 0.851 55 A CB -0.053 18.986 19.000 0.066 0.000 1.165 55 A HN 0.749 nan 8.150 nan 0.000 0.513 56 F N 1.300 121.237 119.950 -0.022 0.000 2.688 56 F HA 0.312 4.839 4.527 0.000 0.000 0.376 56 F C 0.321 176.114 175.800 -0.011 0.000 1.428 56 F CA -0.885 57.077 58.000 -0.064 0.000 1.156 56 F CB 0.563 39.474 39.000 -0.148 0.000 1.141 56 F HN 0.459 nan 8.300 nan 0.000 0.521 57 D N -0.971 119.293 120.400 -0.226 0.000 2.349 57 D HA -0.094 4.546 4.640 -0.000 0.000 0.214 57 D C 1.248 177.636 176.300 0.147 0.000 1.063 57 D CA 0.165 54.105 54.000 -0.100 0.000 0.847 57 D CB -0.660 40.058 40.800 -0.137 0.000 0.933 57 D HN 0.516 nan 8.370 nan 0.000 0.513 58 H N 1.212 120.397 119.070 0.191 0.000 2.457 58 H HA -0.041 4.515 4.556 0.000 0.000 0.297 58 H C 2.193 177.478 175.328 -0.072 0.000 1.092 58 H CA 1.258 57.379 56.048 0.122 0.000 1.309 58 H CB -0.361 29.433 29.762 0.054 0.000 1.382 58 H HN 0.334 nan 8.280 nan 0.000 0.535 59 G N 1.578 110.462 108.800 0.140 0.000 2.516 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.221 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.221 59 G C 1.560 176.508 174.900 0.079 0.000 1.107 59 G CA 0.949 46.083 45.100 0.057 0.000 0.747 59 G HN 0.649 nan 8.290 nan 0.000 0.567 60 Y N 1.028 121.408 120.300 0.133 0.000 2.274 60 Y HA 0.016 4.566 4.550 -0.000 0.000 0.290 60 Y C 1.883 177.950 175.900 0.279 0.000 1.145 60 Y CA 1.248 59.460 58.100 0.187 0.000 1.203 60 Y CB -0.592 37.975 38.460 0.178 0.000 0.984 60 Y HN 0.315 nan 8.280 nan 0.000 0.533 61 F N -1.859 117.873 119.950 -0.363 0.000 2.798 61 F HA 0.465 4.992 4.527 0.000 0.000 0.328 61 F C 1.353 177.079 175.800 -0.125 0.000 1.098 61 F CA -0.425 57.438 58.000 -0.228 0.000 1.172 61 F CB -0.051 38.728 39.000 -0.369 0.000 1.072 61 F HN -0.025 nan 8.300 nan 0.000 0.555 62 Q N 1.348 120.728 119.800 -0.701 0.000 2.280 62 Q HA 0.382 4.722 4.340 -0.000 0.000 0.228 62 Q C 1.171 177.020 176.000 -0.253 0.000 0.857 62 Q CA 0.317 55.756 55.803 -0.606 0.000 0.939 62 Q CB 1.283 29.557 28.738 -0.773 0.000 1.114 62 Q HN 0.607 nan 8.270 nan 0.000 0.514 63 G N 2.085 110.797 108.800 -0.147 0.000 2.593 63 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 63 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 63 G C -2.542 172.330 174.900 -0.048 0.000 1.312 63 G CA -0.740 44.323 45.100 -0.062 0.000 0.896 63 G HN 0.098 nan 8.290 nan 0.000 0.574 64 P HA 0.345 nan 4.420 nan 0.000 0.241 64 P C 0.490 177.779 177.300 -0.018 0.000 1.760 64 P CA 0.114 63.209 63.100 -0.009 0.000 1.081 64 P CB 0.205 31.904 31.700 -0.001 0.000 1.975 65 T N 1.636 116.173 114.554 -0.029 0.000 2.855 65 T HA 0.058 4.408 4.350 -0.000 0.000 0.322 65 T C 0.585 175.294 174.700 0.015 0.000 1.088 65 T CA 0.408 62.492 62.100 -0.027 0.000 1.104 65 T CB -0.007 68.833 68.868 -0.047 0.000 0.996 65 T HN 0.229 nan 8.240 nan 0.000 0.549 66 T N 2.427 116.995 114.554 0.022 0.000 2.867 66 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 66 T C 1.528 176.296 174.700 0.113 0.000 0.989 66 T CA 0.461 62.587 62.100 0.043 0.000 1.159 66 T CB 0.274 69.154 68.868 0.021 0.000 0.928 66 T HN 0.967 nan 8.240 nan 0.000 0.538 67 G N 2.431 111.296 108.800 0.108 0.000 2.253 67 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 67 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 67 G C 0.573 175.568 174.900 0.159 0.000 0.998 67 G CA 0.155 45.371 45.100 0.193 0.000 0.621 67 G HN 0.680 nan 8.290 nan 0.000 0.524 68 L N 0.353 121.621 121.223 0.075 0.000 2.769 68 L HA 0.423 4.763 4.340 -0.000 0.000 0.240 68 L C 1.965 178.842 176.870 0.012 0.000 1.163 68 L CA 0.233 55.069 54.840 -0.007 0.000 0.962 68 L CB 0.381 42.430 42.059 -0.017 0.000 1.258 68 L HN 0.101 nan 8.230 nan 0.000 0.513 69 E N 0.932 121.143 120.200 0.018 0.000 2.058 69 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 69 E C 0.578 177.183 176.600 0.008 0.000 0.997 69 E CA 1.128 57.535 56.400 0.011 0.000 0.801 69 E CB 0.126 29.831 29.700 0.008 0.000 0.746 69 E HN 0.163 nan 8.360 nan 0.000 0.450 70 R N 0.799 121.297 120.500 -0.003 0.000 2.443 70 R HA 0.196 4.536 4.340 -0.000 0.000 0.287 70 R C 0.453 176.734 176.300 -0.032 0.000 1.425 70 R CA -0.197 55.897 56.100 -0.009 0.000 1.300 70 R CB 0.633 30.924 30.300 -0.015 0.000 1.129 70 R HN 0.119 nan 8.270 nan 0.000 0.577 71 I N 1.576 122.134 120.570 -0.019 0.000 2.194 71 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 71 I C 1.860 177.923 176.117 -0.089 0.000 1.093 71 I CA 1.685 62.947 61.300 -0.065 0.000 1.355 71 I CB -0.593 37.430 38.000 0.039 0.000 1.046 71 I HN 0.477 nan 8.210 nan 0.000 0.413 72 D N 0.502 120.885 120.400 -0.028 0.000 2.218 72 D HA -0.177 4.463 4.640 -0.000 0.000 0.204 72 D C 2.105 178.361 176.300 -0.075 0.000 0.976 72 D CA 1.237 55.223 54.000 -0.023 0.000 0.853 72 D CB -0.234 40.571 40.800 0.009 0.000 0.939 72 D HN 0.387 nan 8.370 nan 0.000 0.481 73 I N -0.200 120.321 120.570 -0.081 0.000 2.899 73 I HA -0.053 4.117 4.170 -0.000 0.000 0.257 73 I C 2.119 178.165 176.117 -0.120 0.000 1.115 73 I CA 0.088 61.337 61.300 -0.086 0.000 1.451 73 I CB 0.030 37.998 38.000 -0.053 0.000 1.251 73 I HN -0.176 nan 8.210 nan 0.000 0.456 74 N N 0.870 119.503 118.700 -0.111 0.000 2.058 74 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 74 N C 1.603 177.002 175.510 -0.186 0.000 1.037 74 N CA 1.606 54.590 53.050 -0.111 0.000 0.848 74 N CB 0.094 38.539 38.487 -0.069 0.000 1.021 74 N HN 0.147 nan 8.380 nan 0.000 0.422 75 I N -0.186 120.208 120.570 -0.292 0.000 3.035 75 I HA 0.141 4.311 4.170 -0.000 0.000 0.271 75 I C 2.041 177.613 176.117 -0.908 0.000 1.190 75 I CA 0.383 61.392 61.300 -0.486 0.000 1.472 75 I CB -1.389 36.254 38.000 -0.595 0.000 1.116 75 I HN 0.056 nan 8.210 nan 0.000 0.443 76 A N 2.684 125.008 122.820 -0.827 0.000 1.917 76 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 76 A C 0.063 177.127 177.584 -0.865 0.000 1.182 76 A CA 1.892 53.283 52.037 -1.076 0.000 0.633 76 A CB -2.085 16.688 19.000 -0.378 0.000 0.819 76 A HN 0.284 nan 8.150 nan 0.000 0.448 77 P HA -0.114 nan 4.420 nan 0.000 0.219 77 P C 1.300 178.511 177.300 -0.147 0.000 1.146 77 P CA 0.828 63.799 63.100 -0.216 0.000 0.808 77 P CB -0.186 31.438 31.700 -0.127 0.000 0.779 78 L N -2.766 118.287 121.223 -0.283 0.000 2.341 78 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 78 L C 2.296 179.222 176.870 0.094 0.000 1.115 78 L CA 0.686 55.503 54.840 -0.038 0.000 0.820 78 L CB -0.803 41.201 42.059 -0.092 0.000 0.944 78 L HN -0.113 nan 8.230 nan 0.000 0.452 79 F N 1.447 121.396 119.950 -0.003 0.000 2.095 79 F HA -0.244 4.283 4.527 0.000 0.000 0.298 79 F C 2.526 178.292 175.800 -0.057 0.000 1.104 79 F CA 1.324 59.315 58.000 -0.015 0.000 1.232 79 F CB -1.107 37.877 39.000 -0.026 0.000 0.987 79 F HN 0.265 nan 8.300 nan 0.000 0.475 80 E N -0.826 119.381 120.200 0.012 0.000 2.267 80 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 80 E C 1.036 177.470 176.600 -0.276 0.000 0.998 80 E CA 1.591 57.874 56.400 -0.195 0.000 0.830 80 E CB -0.687 28.800 29.700 -0.355 0.000 0.751 80 E HN 0.558 nan 8.360 nan 0.000 0.491 81 H N 0.267 119.378 119.070 0.068 0.000 2.517 81 H HA 0.487 5.043 4.556 -0.000 0.000 0.282 81 H C 0.176 175.523 175.328 0.031 0.000 1.023 81 H CA 0.277 56.346 56.048 0.036 0.000 1.169 81 H CB 0.316 30.094 29.762 0.026 0.000 1.454 81 H HN 0.151 nan 8.280 nan 0.000 0.556 82 A N 0.660 123.554 122.820 0.122 0.000 2.340 82 A HA 0.265 4.585 4.320 -0.000 0.000 0.331 82 A C 0.455 178.064 177.584 0.042 0.000 1.140 82 A CA -0.666 51.429 52.037 0.096 0.000 0.801 82 A CB 1.418 20.510 19.000 0.153 0.000 1.234 82 A HN 0.006 nan 8.150 nan 0.000 0.469 83 D N -0.153 120.256 120.400 0.015 0.000 2.137 83 D HA 0.064 4.704 4.640 -0.000 0.000 0.202 83 D C 0.314 176.604 176.300 -0.018 0.000 0.970 83 D CA 1.685 55.685 54.000 0.000 0.000 0.837 83 D CB 0.446 41.249 40.800 0.004 0.000 0.981 83 D HN 0.291 nan 8.370 nan 0.000 0.475 84 V N 0.638 120.538 119.914 -0.023 0.000 2.888 84 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 84 V C -1.507 174.588 176.094 0.001 0.000 1.114 84 V CA -0.812 61.462 62.300 -0.043 0.000 0.940 84 V CB 2.150 33.908 31.823 -0.109 0.000 1.021 84 V HN -0.111 nan 8.190 nan 0.000 0.426 85 L N 5.812 127.027 121.223 -0.013 0.000 2.344 85 L HA 0.690 5.030 4.340 -0.000 0.000 0.272 85 L C -0.308 176.500 176.870 -0.104 0.000 1.035 85 L CA -0.568 54.291 54.840 0.031 0.000 0.807 85 L CB 1.765 43.832 42.059 0.012 0.000 1.237 85 L HN 0.738 nan 8.230 nan 0.000 0.442 86 M N 4.048 123.523 119.600 -0.209 0.000 2.151 86 M HA 0.569 5.049 4.480 -0.000 0.000 0.290 86 M C -0.975 174.904 176.300 -0.702 0.000 0.965 86 M CA -0.236 54.862 55.300 -0.338 0.000 0.930 86 M CB 1.239 33.716 32.600 -0.205 0.000 1.560 86 M HN 0.915 nan 8.290 nan 0.000 0.438 87 C N 0.072 119.007 119.300 -0.610 0.000 3.316 87 C HA 0.905 5.365 4.460 -0.000 0.000 0.360 87 C C 0.361 175.161 174.990 -0.316 0.000 1.560 87 C CA -0.242 58.379 59.018 -0.662 0.000 1.229 87 C CB 1.367 28.540 27.740 -0.946 0.000 1.823 87 C HN 0.908 nan 8.230 nan 0.000 0.440 88 T N -1.020 113.414 114.554 -0.199 0.000 2.847 88 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 88 T C 1.089 175.735 174.700 -0.090 0.000 0.984 88 T CA -0.039 61.992 62.100 -0.115 0.000 0.988 88 T CB 0.765 69.614 68.868 -0.031 0.000 1.040 88 T HN 1.106 nan 8.240 nan 0.000 0.528 89 R N 0.315 120.773 120.500 -0.070 0.000 2.115 89 R HA 0.091 4.431 4.340 -0.000 0.000 0.226 89 R C 2.255 178.542 176.300 -0.021 0.000 1.100 89 R CA 1.189 57.258 56.100 -0.050 0.000 0.980 89 R CB -1.170 29.102 30.300 -0.047 0.000 0.875 89 R HN 0.704 nan 8.270 nan 0.000 0.445 90 G N 2.097 110.893 108.800 -0.007 0.000 2.433 90 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 90 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 90 G C 1.492 176.410 174.900 0.030 0.000 1.186 90 G CA 0.721 45.830 45.100 0.015 0.000 0.779 90 G HN 0.151 nan 8.290 nan 0.000 0.543 91 I N 0.492 121.086 120.570 0.041 0.000 2.179 91 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 91 I C 2.724 178.893 176.117 0.086 0.000 1.088 91 I CA 0.810 62.160 61.300 0.084 0.000 1.357 91 I CB -0.932 37.142 38.000 0.124 0.000 1.051 91 I HN 0.155 nan 8.210 nan 0.000 0.409 92 L N 1.139 122.384 121.223 0.036 0.000 1.990 92 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 92 L C 2.770 179.651 176.870 0.018 0.000 1.072 92 L CA 1.946 56.794 54.840 0.014 0.000 0.755 92 L CB -0.556 41.477 42.059 -0.043 0.000 0.889 92 L HN 0.109 nan 8.230 nan 0.000 0.432 93 R N -0.826 119.681 120.500 0.011 0.000 2.081 93 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 93 R C 2.322 178.639 176.300 0.028 0.000 1.131 93 R CA 1.650 57.758 56.100 0.013 0.000 0.960 93 R CB -0.429 29.875 30.300 0.007 0.000 0.856 93 R HN 0.663 nan 8.270 nan 0.000 0.436 94 S N -0.139 115.585 115.700 0.040 0.000 2.406 94 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 94 S C 1.796 176.431 174.600 0.059 0.000 1.030 94 S CA 0.948 59.175 58.200 0.045 0.000 0.958 94 S CB 0.158 63.385 63.200 0.046 0.000 0.811 94 S HN 0.264 nan 8.310 nan 0.000 0.489 95 V N -1.781 118.184 119.914 0.085 0.000 3.372 95 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 95 V C -0.299 175.893 176.094 0.163 0.000 1.530 95 V CA -0.651 61.714 62.300 0.109 0.000 1.080 95 V CB 0.186 32.075 31.823 0.110 0.000 0.929 95 V HN 0.228 nan 8.190 nan 0.000 0.455 96 V N 2.665 122.660 119.914 0.135 0.000 2.350 96 V HA 0.496 4.616 4.120 -0.000 0.000 0.276 96 V C -2.432 173.694 176.094 0.054 0.000 1.028 96 V CA -1.779 60.584 62.300 0.104 0.000 0.860 96 V CB 1.137 32.942 31.823 -0.030 0.000 0.990 96 V HN 0.269 nan 8.190 nan 0.000 0.453 97 P HA 0.219 nan 4.420 nan 0.000 0.271 97 P C -2.071 175.236 177.300 0.012 0.000 1.226 97 P CA -1.353 61.782 63.100 0.058 0.000 0.765 97 P CB 0.462 32.217 31.700 0.092 0.000 0.835 98 P HA -0.231 nan 4.420 nan 0.000 0.217 98 P C 1.075 178.370 177.300 -0.008 0.000 1.148 98 P CA 1.642 64.735 63.100 -0.011 0.000 0.828 98 P CB -0.257 31.441 31.700 -0.003 0.000 0.783 99 A N -1.167 121.659 122.820 0.009 0.000 2.209 99 A HA -0.082 4.237 4.320 -0.000 0.000 0.212 99 A C 1.882 179.477 177.584 0.017 0.000 1.158 99 A CA 1.451 53.496 52.037 0.013 0.000 0.742 99 A CB -1.621 17.391 19.000 0.020 0.000 0.790 99 A HN 0.191 nan 8.150 nan 0.000 0.472 100 T N 0.231 114.794 114.554 0.016 0.000 2.946 100 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 100 T C 1.056 175.753 174.700 -0.004 0.000 1.104 100 T CA 1.040 63.156 62.100 0.025 0.000 1.114 100 T CB -0.567 68.275 68.868 -0.043 0.000 0.867 100 T HN 0.675 nan 8.240 nan 0.000 0.513 101 N N 0.773 119.463 118.700 -0.017 0.000 2.701 101 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 101 N C -0.246 175.252 175.510 -0.020 0.000 1.046 101 N CA 0.483 53.525 53.050 -0.014 0.000 0.733 101 N CB -0.701 37.786 38.487 -0.000 0.000 0.973 101 N HN 0.433 nan 8.380 nan 0.000 0.541 102 R N -0.211 120.263 120.500 -0.044 0.000 2.740 102 R HA 0.600 4.940 4.340 -0.000 0.000 0.282 102 R C -2.457 173.809 176.300 -0.056 0.000 0.969 102 R CA -1.943 54.132 56.100 -0.042 0.000 0.918 102 R CB 1.141 31.415 30.300 -0.045 0.000 1.175 102 R HN -0.044 nan 8.270 nan 0.000 0.464 103 P HA 0.037 nan 4.420 nan 0.000 0.271 103 P C -1.164 176.094 177.300 -0.070 0.000 1.216 103 P CA -0.388 62.683 63.100 -0.049 0.000 0.771 103 P CB 0.843 32.517 31.700 -0.044 0.000 0.864 104 V N 1.502 121.370 119.914 -0.077 0.000 2.715 104 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 104 V C -0.730 175.305 176.094 -0.098 0.000 1.054 104 V CA -0.872 61.367 62.300 -0.101 0.000 0.928 104 V CB 2.329 34.081 31.823 -0.119 0.000 1.007 104 V HN 0.171 nan 8.190 nan 0.000 0.437 105 V N 6.105 125.948 119.914 -0.119 0.000 2.334 105 V HA 0.401 4.521 4.120 -0.000 0.000 0.281 105 V C 0.138 176.147 176.094 -0.143 0.000 1.016 105 V CA -0.407 61.824 62.300 -0.114 0.000 0.832 105 V CB 1.187 32.944 31.823 -0.110 0.000 0.999 105 V HN 0.842 nan 8.190 nan 0.000 0.439 106 L N 5.118 126.265 121.223 -0.127 0.000 2.367 106 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 106 L C 0.721 177.496 176.870 -0.160 0.000 1.129 106 L CA -0.412 54.343 54.840 -0.143 0.000 0.839 106 L CB 0.876 42.867 42.059 -0.113 0.000 1.133 106 L HN 0.644 nan 8.230 nan 0.000 0.453 107 R N 3.908 124.289 120.500 -0.198 0.000 2.316 107 R HA 0.286 4.626 4.340 -0.000 0.000 0.314 107 R C -0.016 176.140 176.300 -0.239 0.000 1.069 107 R CA 0.390 56.343 56.100 -0.245 0.000 0.959 107 R CB 0.918 31.038 30.300 -0.300 0.000 0.987 107 R HN 0.639 nan 8.270 nan 0.000 0.446 108 A N 3.359 126.044 122.820 -0.226 0.000 2.589 108 A HA 0.272 4.592 4.320 -0.000 0.000 0.283 108 A C -0.393 177.081 177.584 -0.183 0.000 1.187 108 A CA 0.070 52.003 52.037 -0.174 0.000 0.957 108 A CB -0.117 18.810 19.000 -0.123 0.000 1.175 108 A HN 0.805 nan 8.150 nan 0.000 0.532 109 S N -1.641 113.891 115.700 -0.280 0.000 2.634 109 S HA 0.947 5.417 4.470 -0.000 0.000 0.296 109 S C 0.053 174.473 174.600 -0.300 0.000 1.104 109 S CA -0.148 57.920 58.200 -0.221 0.000 0.920 109 S CB 1.999 65.096 63.200 -0.171 0.000 1.111 109 S HN 1.536 nan 8.310 nan 0.000 0.493 110 G N -0.628 108.129 108.800 -0.072 0.000 2.356 110 G HA2 0.625 4.585 3.960 -0.000 0.000 0.281 110 G HA3 0.625 4.585 3.960 -0.000 0.000 0.281 110 G C -0.005 174.971 174.900 0.127 0.000 1.246 110 G CA 0.240 45.408 45.100 0.114 0.000 0.889 110 G HN 2.122 nan 8.290 nan 0.000 0.486 111 A N -1.133 121.775 122.820 0.147 0.000 3.168 111 A HA -0.076 4.244 4.320 -0.000 0.000 0.249 111 A C 0.405 178.029 177.584 0.068 0.000 1.280 111 A CA 1.786 53.870 52.037 0.078 0.000 1.128 111 A CB -2.520 16.494 19.000 0.023 0.000 1.160 111 A HN 2.468 nan 8.150 nan 0.000 0.900 112 N N 0.199 118.977 118.700 0.130 0.000 2.459 112 N HA 0.802 5.542 4.740 -0.000 0.000 0.288 112 N C -0.337 175.270 175.510 0.162 0.000 1.186 112 N CA 0.045 53.152 53.050 0.096 0.000 0.917 112 N CB 1.379 39.897 38.487 0.050 0.000 1.219 112 N HN 0.594 nan 8.380 nan 0.000 0.525 113 S N -0.843 114.938 115.700 0.134 0.000 2.632 113 S HA 0.415 4.885 4.470 -0.000 0.000 0.289 113 S C 1.224 175.919 174.600 0.159 0.000 1.115 113 S CA -0.991 57.290 58.200 0.136 0.000 0.889 113 S CB 0.990 64.232 63.200 0.071 0.000 1.116 113 S HN 0.680 nan 8.310 nan 0.000 0.486 114 I N -1.277 119.359 120.570 0.109 0.000 3.334 114 I HA 0.127 4.297 4.170 -0.000 0.000 0.282 114 I C 0.665 176.819 176.117 0.062 0.000 1.313 114 I CA 0.931 62.289 61.300 0.096 0.000 1.396 114 I CB -0.549 37.453 38.000 0.004 0.000 1.054 114 I HN 0.459 nan 8.210 nan 0.000 0.495 115 L N 1.123 122.376 121.223 0.051 0.000 2.567 115 L HA 0.427 4.767 4.340 -0.000 0.000 0.225 115 L C 1.097 177.990 176.870 0.040 0.000 1.119 115 L CA 0.092 54.954 54.840 0.036 0.000 0.871 115 L CB -0.163 41.913 42.059 0.027 0.000 1.036 115 L HN 0.431 nan 8.230 nan 0.000 0.459 116 A N -0.316 122.534 122.820 0.050 0.000 2.507 116 A HA 0.462 4.782 4.320 -0.000 0.000 0.284 116 A C -0.850 176.763 177.584 0.048 0.000 1.281 116 A CA -0.504 51.560 52.037 0.045 0.000 0.744 116 A CB 0.816 19.838 19.000 0.037 0.000 1.332 116 A HN 0.039 nan 8.150 nan 0.000 0.454 117 E N -0.207 120.025 120.200 0.054 0.000 2.585 117 E HA 0.084 4.434 4.350 -0.000 0.000 0.252 117 E C 0.630 177.228 176.600 -0.003 0.000 0.981 117 E CA 0.124 56.558 56.400 0.056 0.000 0.943 117 E CB 0.335 30.129 29.700 0.157 0.000 0.923 117 E HN 0.654 nan 8.360 nan 0.000 0.486 118 L N 4.074 125.273 121.223 -0.039 0.000 2.083 118 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 118 L C 1.888 178.529 176.870 -0.382 0.000 1.083 118 L CA 2.371 57.143 54.840 -0.113 0.000 0.752 118 L CB -0.549 41.478 42.059 -0.052 0.000 0.899 118 L HN 0.705 nan 8.230 nan 0.000 0.433 119 S N -1.180 114.193 115.700 -0.545 0.000 2.607 119 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 119 S C 1.099 175.480 174.600 -0.364 0.000 0.969 119 S CA 0.086 57.644 58.200 -1.071 0.000 0.927 119 S CB -1.014 61.757 63.200 -0.715 0.000 0.772 119 S HN 0.518 nan 8.310 nan 0.000 0.533 120 N N 2.941 121.481 118.700 -0.268 0.000 2.895 120 N HA 0.173 4.913 4.740 -0.000 0.000 0.277 120 N C -0.748 174.622 175.510 -0.235 0.000 1.185 120 N CA 0.121 52.880 53.050 -0.486 0.000 1.106 120 N CB -0.223 37.915 38.487 -0.582 0.000 1.422 120 N HN 0.557 nan 8.380 nan 0.000 0.521 121 E N 0.189 120.333 120.200 -0.094 0.000 2.221 121 E HA 0.746 5.096 4.350 -0.000 0.000 0.268 121 E C -0.976 175.619 176.600 -0.009 0.000 0.933 121 E CA -1.073 55.339 56.400 0.019 0.000 0.809 121 E CB 1.774 31.571 29.700 0.161 0.000 1.190 121 E HN 0.452 nan 8.360 nan 0.000 0.406 122 A N 1.303 124.118 122.820 -0.008 0.000 2.485 122 A HA 0.532 4.852 4.320 -0.000 0.000 0.292 122 A C -0.782 176.786 177.584 -0.026 0.000 1.147 122 A CA -0.653 51.373 52.037 -0.019 0.000 0.750 122 A CB 1.125 20.110 19.000 -0.025 0.000 1.331 122 A HN 0.361 nan 8.150 nan 0.000 0.419 123 V N 0.920 120.815 119.914 -0.031 0.000 2.585 123 V HA 0.312 4.432 4.120 -0.000 0.000 0.296 123 V C 1.255 177.322 176.094 -0.046 0.000 1.035 123 V CA 1.124 63.396 62.300 -0.045 0.000 1.084 123 V CB 0.933 32.731 31.823 -0.041 0.000 0.953 123 V HN 1.187 nan 8.190 nan 0.000 0.483 124 A N 5.822 128.602 122.820 -0.066 0.000 2.390 124 A HA 0.599 4.919 4.320 -0.000 0.000 0.232 124 A C 0.027 177.579 177.584 -0.054 0.000 1.233 124 A CA 0.190 52.192 52.037 -0.058 0.000 0.907 124 A CB -0.033 18.917 19.000 -0.083 0.000 0.967 124 A HN 0.907 nan 8.150 nan 0.000 0.512 125 L N -3.754 117.436 121.223 -0.056 0.000 2.710 125 L HA 0.655 4.995 4.340 -0.000 0.000 0.260 125 L C -0.427 176.418 176.870 -0.041 0.000 0.993 125 L CA -1.052 53.761 54.840 -0.045 0.000 0.877 125 L CB 0.703 42.731 42.059 -0.052 0.000 1.461 125 L HN 0.080 nan 8.230 nan 0.000 0.413 126 S N 0.539 116.220 115.700 -0.032 0.000 2.584 126 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 126 S C 1.041 175.623 174.600 -0.030 0.000 1.311 126 S CA -0.066 58.118 58.200 -0.028 0.000 1.034 126 S CB 0.908 64.095 63.200 -0.021 0.000 0.939 126 S HN 0.921 nan 8.310 nan 0.000 0.513 127 M N 1.508 121.091 119.600 -0.028 0.000 2.202 127 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 127 M C 1.459 177.745 176.300 -0.024 0.000 1.063 127 M CA 2.045 57.328 55.300 -0.028 0.000 1.097 127 M CB -1.141 31.445 32.600 -0.024 0.000 1.382 127 M HN 0.965 nan 8.290 nan 0.000 0.413 128 D N -0.426 119.961 120.400 -0.020 0.000 2.106 128 D HA -0.251 4.389 4.640 -0.000 0.000 0.191 128 D C 1.669 177.958 176.300 -0.018 0.000 0.997 128 D CA 2.029 56.019 54.000 -0.017 0.000 0.834 128 D CB -0.302 40.489 40.800 -0.014 0.000 0.956 128 D HN 0.501 nan 8.370 nan 0.000 0.448 129 D N -0.992 119.396 120.400 -0.021 0.000 2.183 129 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 129 D C 1.981 178.265 176.300 -0.027 0.000 0.969 129 D CA 1.275 55.261 54.000 -0.022 0.000 0.842 129 D CB -0.391 40.394 40.800 -0.024 0.000 0.957 129 D HN 0.302 nan 8.370 nan 0.000 0.484 130 A N -0.105 122.695 122.820 -0.032 0.000 1.908 130 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 130 A C 2.486 180.052 177.584 -0.029 0.000 1.181 130 A CA 1.509 53.523 52.037 -0.037 0.000 0.627 130 A CB -0.786 18.189 19.000 -0.041 0.000 0.818 130 A HN 0.195 nan 8.150 nan 0.000 0.445 131 V N -0.125 119.776 119.914 -0.022 0.000 2.427 131 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 131 V C 2.608 178.694 176.094 -0.013 0.000 1.051 131 V CA 2.111 64.402 62.300 -0.015 0.000 1.048 131 V CB -0.761 31.056 31.823 -0.011 0.000 0.666 131 V HN 0.674 nan 8.190 nan 0.000 0.456 132 R N -0.180 120.311 120.500 -0.015 0.000 2.152 132 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 132 R C 1.798 178.089 176.300 -0.015 0.000 1.117 132 R CA 1.347 57.440 56.100 -0.013 0.000 0.981 132 R CB -0.119 30.173 30.300 -0.013 0.000 0.870 132 R HN 0.451 nan 8.270 nan 0.000 0.451 133 L N 0.621 121.831 121.223 -0.021 0.000 2.628 133 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 133 L C 0.159 177.013 176.870 -0.026 0.000 1.137 133 L CA -0.192 54.633 54.840 -0.026 0.000 0.909 133 L CB -0.048 41.990 42.059 -0.035 0.000 1.137 133 L HN 0.287 nan 8.230 nan 0.000 0.470 134 N N 0.429 119.117 118.700 -0.019 0.000 2.740 134 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 134 N C -0.196 175.300 175.510 -0.022 0.000 1.062 134 N CA 0.598 53.639 53.050 -0.015 0.000 0.704 134 N CB -0.989 37.490 38.487 -0.012 0.000 0.968 134 N HN 0.206 nan 8.380 nan 0.000 0.547 135 S N -0.673 115.009 115.700 -0.029 0.000 2.593 135 S HA 0.146 4.616 4.470 -0.000 0.000 0.269 135 S C 1.504 176.087 174.600 -0.029 0.000 1.334 135 S CA -0.180 57.996 58.200 -0.040 0.000 1.015 135 S CB 1.260 64.431 63.200 -0.049 0.000 0.912 135 S HN 0.465 nan 8.310 nan 0.000 0.541 136 C N 1.323 120.602 119.300 -0.035 0.000 2.533 136 C HA 0.598 5.058 4.460 -0.000 0.000 0.272 136 C C 1.211 176.188 174.990 -0.021 0.000 1.371 136 C CA 0.304 59.308 59.018 -0.024 0.000 1.758 136 C CB -1.495 26.228 27.740 -0.028 0.000 1.972 136 C HN 0.921 nan 8.230 nan 0.000 0.522 137 A N -0.365 122.434 122.820 -0.036 0.000 2.566 137 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 137 A C -1.290 176.261 177.584 -0.054 0.000 1.071 137 A CA -0.149 51.868 52.037 -0.034 0.000 0.658 137 A CB 0.451 19.439 19.000 -0.020 0.000 1.285 137 A HN 0.605 nan 8.150 nan 0.000 0.427 138 V N -2.029 117.851 119.914 -0.055 0.000 2.680 138 V HA 0.985 5.105 4.120 -0.000 0.000 0.309 138 V C 0.075 176.120 176.094 -0.081 0.000 1.052 138 V CA -0.245 62.011 62.300 -0.074 0.000 0.908 138 V CB 1.085 32.867 31.823 -0.068 0.000 1.001 138 V HN 2.292 nan 8.190 nan 0.000 0.431 139 A N 2.769 125.524 122.820 -0.108 0.000 2.365 139 A HA 1.072 5.392 4.320 -0.000 0.000 0.318 139 A C -0.118 177.381 177.584 -0.142 0.000 1.091 139 A CA -0.156 51.812 52.037 -0.115 0.000 0.763 139 A CB 1.683 20.609 19.000 -0.123 0.000 1.248 139 A HN 2.384 nan 8.150 nan 0.000 0.442 140 A N 1.187 123.930 122.820 -0.128 0.000 2.594 140 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 140 A C -1.227 176.274 177.584 -0.138 0.000 1.105 140 A CA -0.610 51.344 52.037 -0.139 0.000 0.694 140 A CB 1.229 20.165 19.000 -0.108 0.000 1.291 140 A HN 0.711 nan 8.150 nan 0.000 0.410 141 Q N 0.337 120.044 119.800 -0.155 0.000 2.230 141 Q HA 0.486 4.826 4.340 -0.000 0.000 0.253 141 Q C -0.806 175.018 176.000 -0.294 0.000 0.919 141 Q CA -0.435 55.206 55.803 -0.271 0.000 0.908 141 Q CB 2.098 30.603 28.738 -0.387 0.000 1.245 141 Q HN 0.677 nan 8.270 nan 0.000 0.437 142 V N 3.379 123.102 119.914 -0.317 0.000 2.581 142 V HA 0.405 4.525 4.120 -0.000 0.000 0.303 142 V C -1.581 174.339 176.094 -0.290 0.000 1.041 142 V CA -0.445 61.738 62.300 -0.195 0.000 0.907 142 V CB 1.096 32.871 31.823 -0.081 0.000 0.994 142 V HN 0.719 nan 8.190 nan 0.000 0.442 143 Y N 6.492 126.853 120.300 0.101 0.000 2.658 143 Y HA 0.482 5.032 4.550 -0.000 0.000 0.362 143 Y C 0.378 176.366 175.900 0.146 0.000 1.017 143 Y CA -1.042 57.142 58.100 0.139 0.000 1.134 143 Y CB 0.482 39.020 38.460 0.130 0.000 1.144 143 Y HN 0.391 nan 8.280 nan 0.000 0.655 144 I N 1.054 121.778 120.570 0.256 0.000 2.775 144 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 144 I C 1.480 177.771 176.117 0.291 0.000 1.203 144 I CA 1.126 62.558 61.300 0.221 0.000 1.433 144 I CB -0.045 38.027 38.000 0.120 0.000 1.354 144 I HN 0.841 nan 8.210 nan 0.000 0.579 145 G N 4.474 113.394 108.800 0.200 0.000 2.267 145 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 145 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 145 G C 0.531 175.490 174.900 0.098 0.000 0.998 145 G CA 0.431 45.618 45.100 0.146 0.000 0.620 145 G HN 0.609 nan 8.290 nan 0.000 0.529 146 S N -0.480 115.303 115.700 0.138 0.000 2.681 146 S HA 0.463 4.933 4.470 -0.000 0.000 0.270 146 S C 1.249 175.855 174.600 0.011 0.000 1.209 146 S CA 0.345 58.589 58.200 0.073 0.000 0.988 146 S CB 1.734 64.986 63.200 0.087 0.000 1.006 146 S HN 0.473 nan 8.310 nan 0.000 0.558 147 E N -0.251 119.902 120.200 -0.079 0.000 2.153 147 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 147 E C -0.197 176.183 176.600 -0.367 0.000 0.988 147 E CA 1.387 57.635 56.400 -0.254 0.000 0.811 147 E CB -0.045 29.428 29.700 -0.379 0.000 0.746 147 E HN 0.705 nan 8.360 nan 0.000 0.466 148 Y N 0.564 120.868 120.300 0.008 0.000 2.801 148 Y HA 0.186 4.736 4.550 -0.000 0.000 0.318 148 Y C 1.339 177.308 175.900 0.114 0.000 1.073 148 Y CA -0.288 57.839 58.100 0.046 0.000 1.360 148 Y CB 0.252 38.711 38.460 -0.001 0.000 1.220 148 Y HN 0.133 nan 8.280 nan 0.000 0.536 149 E N -0.176 120.151 120.200 0.212 0.000 2.110 149 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 149 E C 1.542 178.270 176.600 0.214 0.000 0.988 149 E CA 1.469 58.007 56.400 0.229 0.000 0.804 149 E CB 0.089 29.894 29.700 0.175 0.000 0.745 149 E HN 0.696 nan 8.360 nan 0.000 0.458 150 H N 0.447 119.584 119.070 0.112 0.000 2.270 150 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 150 H C 2.193 177.583 175.328 0.103 0.000 1.077 150 H CA 2.400 58.501 56.048 0.088 0.000 1.294 150 H CB -0.212 29.591 29.762 0.068 0.000 1.371 150 H HN 0.068 nan 8.280 nan 0.000 0.491 151 Q N 0.543 120.435 119.800 0.153 0.000 2.112 151 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 151 Q C 2.621 178.649 176.000 0.047 0.000 0.987 151 Q CA 2.327 58.176 55.803 0.076 0.000 0.858 151 Q CB -0.752 28.083 28.738 0.162 0.000 0.905 151 Q HN 0.635 nan 8.270 nan 0.000 0.420 152 S N -0.796 114.983 115.700 0.132 0.000 2.370 152 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 152 S C 2.005 176.620 174.600 0.025 0.000 1.033 152 S CA 1.515 59.792 58.200 0.128 0.000 1.011 152 S CB -0.654 62.702 63.200 0.260 0.000 0.852 152 S HN 0.457 nan 8.310 nan 0.000 0.457 153 I N 1.536 122.101 120.570 -0.008 0.000 2.286 153 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 153 I C 2.752 178.818 176.117 -0.084 0.000 1.104 153 I CA 1.047 62.318 61.300 -0.047 0.000 1.397 153 I CB -0.278 37.694 38.000 -0.047 0.000 1.072 153 I HN 0.218 nan 8.210 nan 0.000 0.417 154 K N 0.785 121.099 120.400 -0.145 0.000 2.113 154 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 154 K C 1.902 178.458 176.600 -0.073 0.000 1.047 154 K CA 1.608 57.813 56.287 -0.136 0.000 0.928 154 K CB -0.275 32.118 32.500 -0.178 0.000 0.716 154 K HN 0.301 nan 8.250 nan 0.000 0.446 155 N N 0.983 119.652 118.700 -0.052 0.000 2.069 155 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 155 N C 1.730 177.213 175.510 -0.046 0.000 1.031 155 N CA 1.028 54.055 53.050 -0.039 0.000 0.852 155 N CB -0.250 38.222 38.487 -0.024 0.000 1.018 155 N HN 0.083 nan 8.380 nan 0.000 0.423 156 I N 1.376 121.918 120.570 -0.048 0.000 2.163 156 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 156 I C 2.265 178.355 176.117 -0.045 0.000 1.085 156 I CA 0.754 62.024 61.300 -0.049 0.000 1.347 156 I CB -0.981 36.990 38.000 -0.049 0.000 1.044 156 I HN 0.099 nan 8.210 nan 0.000 0.408 157 I N 0.457 120.999 120.570 -0.047 0.000 2.163 157 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 157 I C 2.761 178.856 176.117 -0.037 0.000 1.085 157 I CA 1.705 62.980 61.300 -0.042 0.000 1.347 157 I CB -0.316 37.655 38.000 -0.047 0.000 1.044 157 I HN 0.362 nan 8.210 nan 0.000 0.408 158 Q N 1.080 120.857 119.800 -0.038 0.000 2.124 158 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 158 Q C 2.291 178.271 176.000 -0.032 0.000 0.977 158 Q CA 1.635 57.419 55.803 -0.032 0.000 0.850 158 Q CB -0.154 28.564 28.738 -0.032 0.000 0.901 158 Q HN 0.524 nan 8.270 nan 0.000 0.429 159 L N 0.030 121.230 121.223 -0.037 0.000 2.141 159 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 159 L C 2.355 179.205 176.870 -0.034 0.000 1.094 159 L CA 0.629 55.445 54.840 -0.039 0.000 0.763 159 L CB -0.179 41.852 42.059 -0.047 0.000 0.908 159 L HN 0.182 nan 8.230 nan 0.000 0.437 160 V N -0.713 119.181 119.914 -0.033 0.000 2.453 160 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 160 V C 2.034 178.114 176.094 -0.025 0.000 1.048 160 V CA 1.523 63.805 62.300 -0.029 0.000 1.049 160 V CB -0.433 31.372 31.823 -0.029 0.000 0.672 160 V HN 0.380 nan 8.190 nan 0.000 0.457 161 D N 0.725 121.110 120.400 -0.024 0.000 2.123 161 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 161 D C 2.175 178.464 176.300 -0.019 0.000 0.992 161 D CA 1.803 55.791 54.000 -0.020 0.000 0.833 161 D CB -0.184 40.605 40.800 -0.019 0.000 0.954 161 D HN 0.453 nan 8.370 nan 0.000 0.455 162 A N 0.267 123.075 122.820 -0.021 0.000 1.930 162 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 162 A C 2.336 179.909 177.584 -0.019 0.000 1.176 162 A CA 1.656 53.682 52.037 -0.019 0.000 0.632 162 A CB -0.779 18.208 19.000 -0.022 0.000 0.819 162 A HN 0.287 nan 8.150 nan 0.000 0.445 163 G N -0.880 107.907 108.800 -0.021 0.000 2.422 163 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 163 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 163 G C 1.443 176.334 174.900 -0.016 0.000 1.140 163 G CA 1.132 46.220 45.100 -0.020 0.000 0.775 163 G HN 0.308 nan 8.290 nan 0.000 0.545 164 M N 0.606 120.196 119.600 -0.017 0.000 2.229 164 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 164 M C 2.303 178.597 176.300 -0.011 0.000 1.063 164 M CA 0.888 56.179 55.300 -0.015 0.000 1.114 164 M CB -0.723 31.867 32.600 -0.016 0.000 1.387 164 M HN 0.221 nan 8.290 nan 0.000 0.420 165 K N -0.894 119.499 120.400 -0.011 0.000 2.209 165 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 165 K C 1.732 178.329 176.600 -0.005 0.000 1.048 165 K CA 0.967 57.249 56.287 -0.008 0.000 0.940 165 K CB 0.138 32.632 32.500 -0.009 0.000 0.729 165 K HN 0.164 nan 8.250 nan 0.000 0.451 166 V N -0.731 119.180 119.914 -0.005 0.000 3.398 166 V HA 0.164 4.284 4.120 -0.000 0.000 0.298 166 V C 0.508 176.604 176.094 0.004 0.000 1.496 166 V CA 0.723 63.022 62.300 -0.002 0.000 1.044 166 V CB 0.965 32.785 31.823 -0.005 0.000 0.880 166 V HN 0.528 nan 8.190 nan 0.000 0.443 167 G N 1.231 110.032 108.800 0.001 0.000 2.132 167 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 167 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 167 G C -0.068 174.829 174.900 -0.004 0.000 0.989 167 G CA 0.453 45.555 45.100 0.003 0.000 0.676 167 G HN 0.445 nan 8.290 nan 0.000 0.522 168 M N 1.626 121.221 119.600 -0.010 0.000 2.088 168 M HA 0.604 5.084 4.480 -0.000 0.000 0.346 168 M C -2.334 173.956 176.300 -0.017 0.000 1.111 168 M CA -2.867 52.425 55.300 -0.013 0.000 1.017 168 M CB 1.172 33.762 32.600 -0.018 0.000 1.568 168 M HN -0.059 nan 8.290 nan 0.000 0.445 169 P HA 0.246 nan 4.420 nan 0.000 0.272 169 P C -1.064 176.227 177.300 -0.014 0.000 1.223 169 P CA -0.237 62.859 63.100 -0.008 0.000 0.784 169 P CB 0.603 32.311 31.700 0.014 0.000 0.923 170 T N 2.698 117.242 114.554 -0.017 0.000 2.807 170 T HA 0.503 4.852 4.350 -0.000 0.000 0.279 170 T C -0.293 174.393 174.700 -0.023 0.000 0.993 170 T CA -0.399 61.685 62.100 -0.028 0.000 0.970 170 T CB 0.551 69.398 68.868 -0.035 0.000 0.950 170 T HN 0.310 nan 8.240 nan 0.000 0.441 171 M N 3.223 122.803 119.600 -0.033 0.000 2.180 171 M HA 0.650 5.130 4.480 -0.000 0.000 0.350 171 M C -0.612 175.655 176.300 -0.056 0.000 1.125 171 M CA -0.794 54.486 55.300 -0.033 0.000 1.031 171 M CB 0.770 33.350 32.600 -0.034 0.000 1.623 171 M HN 0.705 nan 8.290 nan 0.000 0.451 172 A N 5.190 127.977 122.820 -0.054 0.000 2.276 172 A HA 0.668 4.988 4.320 -0.000 0.000 0.316 172 A C -0.906 176.630 177.584 -0.080 0.000 1.229 172 A CA -0.615 51.379 52.037 -0.071 0.000 0.851 172 A CB 0.643 19.606 19.000 -0.062 0.000 1.165 172 A HN 0.644 nan 8.150 nan 0.000 0.513 173 V N 2.360 122.211 119.914 -0.106 0.000 2.435 173 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 173 V C 0.611 176.630 176.094 -0.125 0.000 1.030 173 V CA -0.347 61.883 62.300 -0.117 0.000 0.881 173 V CB 1.589 33.340 31.823 -0.120 0.000 0.983 173 V HN 0.967 nan 8.190 nan 0.000 0.445 174 T N 1.298 115.811 114.554 -0.068 0.000 2.747 174 T HA 0.591 4.941 4.350 -0.000 0.000 0.301 174 T C 0.367 175.151 174.700 0.140 0.000 0.952 174 T CA -0.246 61.876 62.100 0.037 0.000 0.983 174 T CB 0.699 69.680 68.868 0.189 0.000 0.930 174 T HN 0.947 nan 8.240 nan 0.000 0.494 175 G N 2.242 111.022 108.800 -0.034 0.000 2.412 175 G HA2 0.610 4.570 3.960 -0.000 0.000 0.318 175 G HA3 0.610 4.570 3.960 -0.000 0.000 0.318 175 G C -0.680 174.446 174.900 0.377 0.000 1.146 175 G CA -0.727 44.445 45.100 0.121 0.000 0.882 175 G HN 0.798 nan 8.290 nan 0.000 0.501 183 D N -1.388 118.964 120.400 -0.080 0.000 2.506 183 D HA 0.024 4.664 4.640 -0.000 0.000 0.254 183 D C 0.714 177.113 176.300 0.165 0.000 1.089 183 D CA -0.630 53.423 54.000 0.088 0.000 1.050 183 D CB 0.661 41.490 40.800 0.049 0.000 1.221 183 D HN -0.078 nan 8.370 nan 0.000 0.589 184 Q N 0.362 120.274 119.800 0.187 0.000 2.030 184 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 184 Q C 2.070 178.146 176.000 0.128 0.000 0.986 184 Q CA 2.082 58.005 55.803 0.199 0.000 0.843 184 Q CB -0.210 28.600 28.738 0.120 0.000 0.904 184 Q HN 0.688 nan 8.270 nan 0.000 0.420 185 R N -0.773 119.775 120.500 0.079 0.000 2.103 185 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 185 R C 2.260 178.577 176.300 0.027 0.000 1.142 185 R CA 1.833 57.959 56.100 0.044 0.000 0.960 185 R CB -1.176 29.148 30.300 0.040 0.000 0.858 185 R HN 0.401 nan 8.270 nan 0.000 0.439 186 Y N 0.985 121.229 120.300 -0.094 0.000 2.089 186 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 186 Y C 1.783 177.595 175.900 -0.148 0.000 1.139 186 Y CA 1.753 59.744 58.100 -0.182 0.000 1.123 186 Y CB -0.523 37.725 38.460 -0.353 0.000 0.980 186 Y HN -0.008 nan 8.280 nan 0.000 0.493 187 F N -0.096 119.806 119.950 -0.079 0.000 2.333 187 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 187 F C 2.672 178.360 175.800 -0.188 0.000 1.083 187 F CA 1.439 59.340 58.000 -0.164 0.000 1.395 187 F CB -1.051 37.996 39.000 0.078 0.000 1.056 187 F HN 0.017 nan 8.300 nan 0.000 0.529 188 S N 0.313 116.024 115.700 0.018 0.000 2.356 188 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 188 S C 2.107 176.653 174.600 -0.089 0.000 1.032 188 S CA 1.169 59.349 58.200 -0.034 0.000 1.005 188 S CB -0.623 62.561 63.200 -0.026 0.000 0.867 188 S HN 0.325 nan 8.310 nan 0.000 0.449 189 L N 1.686 122.823 121.223 -0.144 0.000 1.989 189 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 189 L C 2.363 179.126 176.870 -0.177 0.000 1.071 189 L CA 2.137 56.886 54.840 -0.153 0.000 0.749 189 L CB -0.895 41.060 42.059 -0.173 0.000 0.890 189 L HN 0.263 nan 8.230 nan 0.000 0.431 190 A N -1.038 121.598 122.820 -0.306 0.000 1.858 190 A HA -0.242 4.077 4.320 -0.000 0.000 0.216 190 A C 2.353 179.878 177.584 -0.099 0.000 1.190 190 A CA 2.743 54.645 52.037 -0.226 0.000 0.617 190 A CB -1.507 17.297 19.000 -0.328 0.000 0.827 190 A HN 0.642 nan 8.150 nan 0.000 0.443 191 T N -1.685 112.830 114.554 -0.064 0.000 2.746 191 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 191 T C 1.965 176.630 174.700 -0.057 0.000 1.039 191 T CA 1.592 63.664 62.100 -0.046 0.000 1.142 191 T CB -0.307 68.536 68.868 -0.042 0.000 0.866 191 T HN 0.399 nan 8.240 nan 0.000 0.444 192 R N 1.487 121.949 120.500 -0.064 0.000 2.075 192 R HA 0.160 4.500 4.340 -0.000 0.000 0.232 192 R C 2.375 178.645 176.300 -0.050 0.000 1.126 192 R CA 1.239 57.304 56.100 -0.058 0.000 0.963 192 R CB -1.015 29.251 30.300 -0.057 0.000 0.858 192 R HN 0.553 nan 8.270 nan 0.000 0.435 193 I N 0.351 120.890 120.570 -0.051 0.000 2.226 193 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 193 I C 2.276 178.370 176.117 -0.037 0.000 1.100 193 I CA 1.414 62.691 61.300 -0.039 0.000 1.374 193 I CB -0.643 37.336 38.000 -0.036 0.000 1.057 193 I HN 0.324 nan 8.210 nan 0.000 0.413 194 A N 0.970 123.764 122.820 -0.042 0.000 1.877 194 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 194 A C 2.581 180.140 177.584 -0.041 0.000 1.186 194 A CA 1.994 54.006 52.037 -0.042 0.000 0.620 194 A CB -0.869 18.103 19.000 -0.046 0.000 0.822 194 A HN 0.439 nan 8.150 nan 0.000 0.443 195 A N -0.487 122.307 122.820 -0.044 0.000 1.908 195 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 195 A C 1.988 179.549 177.584 -0.039 0.000 1.181 195 A CA 2.154 54.165 52.037 -0.044 0.000 0.627 195 A CB -0.519 18.451 19.000 -0.050 0.000 0.818 195 A HN 0.613 nan 8.150 nan 0.000 0.445 196 E N -1.144 119.034 120.200 -0.037 0.000 2.072 196 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 196 E C 1.956 178.540 176.600 -0.028 0.000 0.985 196 E CA 1.329 57.710 56.400 -0.031 0.000 0.801 196 E CB -0.197 29.486 29.700 -0.029 0.000 0.750 196 E HN 0.370 nan 8.360 nan 0.000 0.452 197 M N -1.107 118.476 119.600 -0.029 0.000 2.202 197 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 197 M C 1.630 177.913 176.300 -0.028 0.000 1.063 197 M CA 1.853 57.136 55.300 -0.027 0.000 1.097 197 M CB -0.439 32.142 32.600 -0.031 0.000 1.382 197 M HN 0.398 nan 8.290 nan 0.000 0.413 198 G N -1.998 106.783 108.800 -0.031 0.000 2.870 198 G HA2 0.087 4.047 3.960 -0.000 0.000 0.216 198 G HA3 0.087 4.047 3.960 -0.000 0.000 0.216 198 G C 0.173 175.054 174.900 -0.031 0.000 0.973 198 G CA -0.093 44.989 45.100 -0.030 0.000 0.807 198 G HN 0.735 nan 8.290 nan 0.000 0.573 199 A N 0.208 123.008 122.820 -0.034 0.000 2.477 199 A HA 0.602 4.922 4.320 -0.000 0.000 0.246 199 A C 1.186 178.752 177.584 -0.030 0.000 1.078 199 A CA 0.897 52.915 52.037 -0.033 0.000 0.770 199 A CB 0.509 19.487 19.000 -0.037 0.000 1.011 199 A HN 0.299 nan 8.150 nan 0.000 0.494 200 Q N 0.865 120.652 119.800 -0.022 0.000 2.302 200 Q HA 0.252 4.592 4.340 -0.000 0.000 0.202 200 Q C -0.191 175.801 176.000 -0.014 0.000 0.936 200 Q CA 1.073 56.864 55.803 -0.021 0.000 0.886 200 Q CB 0.134 28.866 28.738 -0.010 0.000 0.986 200 Q HN 0.794 nan 8.270 nan 0.000 0.487 201 I N 0.515 121.092 120.570 0.011 0.000 2.545 201 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 201 I C -0.859 175.265 176.117 0.012 0.000 1.040 201 I CA -1.024 60.303 61.300 0.045 0.000 1.068 201 I CB 2.021 40.102 38.000 0.135 0.000 1.251 201 I HN -0.112 nan 8.210 nan 0.000 0.424 202 I N 4.706 125.280 120.570 0.006 0.000 2.433 202 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 202 I C -0.242 175.865 176.117 -0.017 0.000 1.001 202 I CA -0.643 60.645 61.300 -0.021 0.000 1.119 202 I CB 1.756 39.733 38.000 -0.039 0.000 1.289 202 I HN 0.603 nan 8.210 nan 0.000 0.438 203 K N 3.627 123.996 120.400 -0.051 0.000 2.292 203 K HA 0.697 5.017 4.320 -0.000 0.000 0.257 203 K C -0.767 175.737 176.600 -0.160 0.000 0.940 203 K CA -0.203 56.036 56.287 -0.082 0.000 0.811 203 K CB 2.047 34.494 32.500 -0.089 0.000 1.120 203 K HN 0.777 nan 8.250 nan 0.000 0.428 204 T N 1.643 116.070 114.554 -0.213 0.000 2.665 204 T HA 0.388 4.738 4.350 -0.000 0.000 0.303 204 T C -1.750 172.673 174.700 -0.463 0.000 1.334 204 T CA -0.542 61.346 62.100 -0.352 0.000 1.011 204 T CB 0.275 69.017 68.868 -0.211 0.000 1.573 204 T HN 0.370 nan 8.240 nan 0.000 0.492 205 Y N 0.648 120.719 120.300 -0.381 0.000 2.376 205 Y HA 0.574 5.124 4.550 -0.000 0.000 0.325 205 Y C -0.055 175.710 175.900 -0.224 0.000 1.199 205 Y CA -0.711 57.213 58.100 -0.293 0.000 1.206 205 Y CB 0.707 38.976 38.460 -0.317 0.000 1.229 205 Y HN 0.627 nan 8.280 nan 0.000 0.480 206 Y N 1.125 121.399 120.300 -0.044 0.000 2.336 206 Y HA 0.513 5.063 4.550 0.000 0.000 0.331 206 Y C -0.851 175.022 175.900 -0.045 0.000 1.211 206 Y CA -0.392 57.551 58.100 -0.261 0.000 1.346 206 Y CB 0.720 38.955 38.460 -0.375 0.000 1.271 206 Y HN 0.359 nan 8.280 nan 0.000 0.538 207 V N 6.491 125.842 119.914 -0.938 0.000 2.638 207 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 207 V C 0.280 176.043 176.094 -0.552 0.000 1.052 207 V CA -0.584 61.501 62.300 -0.359 0.000 0.885 207 V CB 1.834 33.697 31.823 0.067 0.000 0.999 207 V HN 0.962 nan 8.190 nan 0.000 0.424 208 E N 2.582 122.744 120.200 -0.064 0.000 2.150 208 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 208 E C 0.833 177.473 176.600 0.068 0.000 0.985 208 E CA 0.931 57.398 56.400 0.111 0.000 0.814 208 E CB 0.306 30.107 29.700 0.169 0.000 0.752 208 E HN 0.409 nan 8.360 nan 0.000 0.466 209 K N -0.814 119.613 120.400 0.045 0.000 2.394 209 K HA 0.305 4.625 4.320 -0.000 0.000 0.260 209 K C -0.368 176.270 176.600 0.062 0.000 0.967 209 K CA 0.297 56.622 56.287 0.062 0.000 0.855 209 K CB 1.390 33.929 32.500 0.065 0.000 1.101 209 K HN 0.187 nan 8.250 nan 0.000 0.433 210 G N 4.053 112.896 108.800 0.072 0.000 2.141 210 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 210 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 210 G C 0.326 175.268 174.900 0.070 0.000 0.984 210 G CA 0.146 45.285 45.100 0.066 0.000 0.660 210 G HN 0.691 nan 8.290 nan 0.000 0.525 211 F N 1.557 121.443 119.950 -0.107 0.000 2.202 211 F HA -0.036 4.491 4.527 0.000 0.000 0.301 211 F C 2.390 178.159 175.800 -0.053 0.000 1.082 211 F CA 2.419 60.334 58.000 -0.141 0.000 1.313 211 F CB 0.056 38.880 39.000 -0.293 0.000 1.024 211 F HN 0.431 nan 8.300 nan 0.000 0.495 212 E N -0.086 120.118 120.200 0.006 0.000 2.085 212 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 212 E C 2.283 178.804 176.600 -0.130 0.000 0.994 212 E CA 1.472 57.836 56.400 -0.059 0.000 0.801 212 E CB -0.332 29.381 29.700 0.021 0.000 0.743 212 E HN 0.479 nan 8.360 nan 0.000 0.453 213 R N 0.456 120.900 120.500 -0.093 0.000 2.092 213 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 213 R C 2.466 178.684 176.300 -0.138 0.000 1.119 213 R CA 0.880 56.929 56.100 -0.085 0.000 0.970 213 R CB -0.193 30.083 30.300 -0.039 0.000 0.864 213 R HN 0.194 nan 8.270 nan 0.000 0.440 214 I N -0.133 120.307 120.570 -0.217 0.000 2.142 214 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 214 I C 2.161 178.088 176.117 -0.316 0.000 1.078 214 I CA 1.229 62.373 61.300 -0.260 0.000 1.343 214 I CB -0.316 37.475 38.000 -0.349 0.000 1.046 214 I HN 0.005 nan 8.210 nan 0.000 0.405 215 V N 1.168 120.803 119.914 -0.465 0.000 2.295 215 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 215 V C 2.729 178.705 176.094 -0.198 0.000 1.049 215 V CA 2.113 64.206 62.300 -0.346 0.000 1.024 215 V CB -0.909 30.711 31.823 -0.339 0.000 0.648 215 V HN 0.504 nan 8.190 nan 0.000 0.447 216 A N 0.207 122.928 122.820 -0.164 0.000 1.933 216 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 216 A C 2.325 179.852 177.584 -0.094 0.000 1.175 216 A CA 1.897 53.870 52.037 -0.107 0.000 0.628 216 A CB -1.041 17.911 19.000 -0.081 0.000 0.814 216 A HN 0.566 nan 8.150 nan 0.000 0.444 217 G N -1.870 106.869 108.800 -0.102 0.000 2.572 217 G HA2 0.056 4.016 3.960 -0.000 0.000 0.216 217 G HA3 0.056 4.016 3.960 -0.000 0.000 0.216 217 G C 0.616 175.466 174.900 -0.084 0.000 1.133 217 G CA 0.812 45.863 45.100 -0.082 0.000 0.791 217 G HN 0.504 nan 8.290 nan 0.000 0.538 218 C N 2.221 121.459 119.300 -0.103 0.000 2.347 218 C HA 0.525 4.985 4.460 -0.000 0.000 0.353 218 C C -0.908 174.029 174.990 -0.088 0.000 1.273 218 C CA -1.873 57.089 59.018 -0.095 0.000 1.861 218 C CB 1.445 29.118 27.740 -0.111 0.000 2.420 218 C HN 0.243 nan 8.230 nan 0.000 0.542 219 P HA 0.066 nan 4.420 nan 0.000 0.255 219 P C -0.098 177.153 177.300 -0.082 0.000 1.248 219 P CA 0.706 63.763 63.100 -0.072 0.000 0.807 219 P CB -0.103 31.562 31.700 -0.058 0.000 1.150 220 V N -5.381 114.479 119.914 -0.091 0.000 3.160 220 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 220 V C -3.176 172.842 176.094 -0.127 0.000 1.181 220 V CA -3.402 58.833 62.300 -0.107 0.000 1.047 220 V CB 1.239 33.011 31.823 -0.084 0.000 1.068 220 V HN -0.367 nan 8.190 nan 0.000 0.441 221 P HA 0.354 nan 4.420 nan 0.000 0.266 221 P C -0.726 176.542 177.300 -0.054 0.000 1.195 221 P CA 0.437 63.414 63.100 -0.206 0.000 0.768 221 P CB 0.322 31.703 31.700 -0.532 0.000 0.838 222 I N 2.539 123.105 120.570 -0.007 0.000 2.474 222 I HA 0.319 4.489 4.170 -0.000 0.000 0.294 222 I C -0.491 175.700 176.117 0.123 0.000 1.005 222 I CA -0.861 60.462 61.300 0.039 0.000 1.113 222 I CB 1.924 39.919 38.000 -0.007 0.000 1.289 222 I HN -0.027 nan 8.210 nan 0.000 0.436 223 V N 6.833 126.812 119.914 0.109 0.000 2.628 223 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 223 V C -0.278 175.847 176.094 0.052 0.000 1.045 223 V CA -0.662 61.698 62.300 0.100 0.000 0.905 223 V CB 2.227 34.092 31.823 0.070 0.000 0.997 223 V HN 0.553 nan 8.190 nan 0.000 0.436 224 I N 1.833 122.437 120.570 0.056 0.000 2.460 224 I HA 0.947 5.117 4.170 -0.000 0.000 0.298 224 I C 0.142 176.246 176.117 -0.023 0.000 0.989 224 I CA -0.477 60.831 61.300 0.014 0.000 1.173 224 I CB 1.779 39.814 38.000 0.058 0.000 1.338 224 I HN 0.600 nan 8.210 nan 0.000 0.456 225 A N 4.000 126.753 122.820 -0.112 0.000 2.316 225 A HA 0.634 4.954 4.320 -0.000 0.000 0.284 225 A C 1.158 178.825 177.584 0.138 0.000 1.115 225 A CA -0.005 52.015 52.037 -0.028 0.000 0.812 225 A CB 0.805 19.689 19.000 -0.193 0.000 1.064 225 A HN 1.056 nan 8.150 nan 0.000 0.489 226 G N 0.548 109.450 108.800 0.170 0.000 2.394 226 G HA2 0.413 4.373 3.960 -0.000 0.000 0.215 226 G HA3 0.413 4.373 3.960 -0.000 0.000 0.215 226 G C 1.144 176.165 174.900 0.201 0.000 1.165 226 G CA 1.011 46.199 45.100 0.148 0.000 0.784 226 G HN 2.318 nan 8.290 nan 0.000 0.535 227 G N 0.025 108.998 108.800 0.288 0.000 2.568 227 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.222 227 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.222 227 G C 0.094 175.058 174.900 0.106 0.000 1.321 227 G CA 0.048 45.281 45.100 0.222 0.000 0.893 227 G HN 1.078 nan 8.290 nan 0.000 0.569 228 K N 0.277 120.706 120.400 0.049 0.000 2.380 228 K HA 0.492 4.812 4.320 -0.000 0.000 0.267 228 K C 0.462 177.050 176.600 -0.021 0.000 0.990 228 K CA 0.242 56.535 56.287 0.010 0.000 0.946 228 K CB 0.631 33.133 32.500 0.003 0.000 0.937 228 K HN 0.674 nan 8.250 nan 0.000 0.491 229 K N 2.362 122.728 120.400 -0.057 0.000 2.489 229 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 229 K C -0.969 175.598 176.600 -0.056 0.000 1.000 229 K CA 0.261 56.497 56.287 -0.086 0.000 1.012 229 K CB 0.208 32.641 32.500 -0.110 0.000 0.903 229 K HN 0.599 nan 8.250 nan 0.000 0.485 230 L N 5.518 126.705 121.223 -0.061 0.000 2.283 230 L HA 0.584 4.924 4.340 -0.000 0.000 0.259 230 L C -2.133 174.707 176.870 -0.050 0.000 1.027 230 L CA -2.782 52.033 54.840 -0.042 0.000 0.828 230 L CB 2.052 44.089 42.059 -0.036 0.000 1.380 230 L HN 0.680 nan 8.230 nan 0.000 0.425 231 P HA 0.040 nan 4.420 nan 0.000 0.268 231 P C -0.334 176.940 177.300 -0.044 0.000 1.204 231 P CA 0.003 63.097 63.100 -0.011 0.000 0.768 231 P CB 0.952 32.667 31.700 0.025 0.000 0.842 232 E N 2.367 122.504 120.200 -0.105 0.000 2.070 232 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 232 E C 2.080 178.607 176.600 -0.121 0.000 1.004 232 E CA 1.340 57.580 56.400 -0.268 0.000 0.805 232 E CB -0.494 28.769 29.700 -0.728 0.000 0.744 232 E HN 0.396 nan 8.360 nan 0.000 0.451 233 R N 0.945 121.511 120.500 0.109 0.000 2.119 233 R HA -0.237 4.103 4.340 -0.000 0.000 0.246 233 R C 1.838 178.179 176.300 0.069 0.000 1.146 233 R CA 1.970 58.231 56.100 0.268 0.000 0.962 233 R CB -0.195 30.271 30.300 0.276 0.000 0.863 233 R HN 0.360 nan 8.270 nan 0.000 0.442 234 E N -0.655 119.557 120.200 0.021 0.000 2.107 234 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 234 E C 1.965 178.540 176.600 -0.041 0.000 0.982 234 E CA 0.882 57.275 56.400 -0.012 0.000 0.809 234 E CB -0.067 29.627 29.700 -0.011 0.000 0.756 234 E HN 0.428 nan 8.360 nan 0.000 0.459 235 A N 1.470 124.254 122.820 -0.059 0.000 1.877 235 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 235 A C 2.212 179.752 177.584 -0.073 0.000 1.186 235 A CA 1.015 53.005 52.037 -0.079 0.000 0.620 235 A CB -0.685 18.253 19.000 -0.103 0.000 0.822 235 A HN 0.118 nan 8.150 nan 0.000 0.443 236 L N -0.780 120.405 121.223 -0.063 0.000 2.042 236 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 236 L C 2.758 179.647 176.870 0.032 0.000 1.076 236 L CA 1.621 56.451 54.840 -0.017 0.000 0.749 236 L CB -0.601 41.456 42.059 -0.003 0.000 0.893 236 L HN 0.421 nan 8.230 nan 0.000 0.432 237 E N 0.246 120.450 120.200 0.006 0.000 2.085 237 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 237 E C 2.157 178.746 176.600 -0.018 0.000 0.994 237 E CA 1.750 58.156 56.400 0.011 0.000 0.801 237 E CB -0.145 29.535 29.700 -0.034 0.000 0.743 237 E HN 0.484 nan 8.360 nan 0.000 0.453 238 M N -0.118 119.403 119.600 -0.131 0.000 2.080 238 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 238 M C 2.494 178.600 176.300 -0.324 0.000 1.068 238 M CA 1.746 56.838 55.300 -0.347 0.000 1.109 238 M CB -0.373 32.053 32.600 -0.289 0.000 1.342 238 M HN 0.123 nan 8.290 nan 0.000 0.405 239 C N 0.007 119.225 119.300 -0.136 0.000 2.388 239 C HA -0.228 4.232 4.460 -0.000 0.000 0.277 239 C C 2.323 177.291 174.990 -0.037 0.000 1.210 239 C CA 1.413 60.384 59.018 -0.077 0.000 1.743 239 C CB -1.623 26.112 27.740 -0.008 0.000 2.047 239 C HN 0.927 nan 8.230 nan 0.000 0.458 240 W N 0.991 122.222 121.300 -0.114 0.000 2.338 240 W HA -0.204 4.456 4.660 0.000 0.000 0.304 240 W C 2.545 179.021 176.519 -0.071 0.000 1.212 240 W CA 1.699 59.005 57.345 -0.064 0.000 1.264 240 W CB -0.304 29.130 29.460 -0.043 0.000 1.142 240 W HN 0.347 nan 8.180 nan 0.000 0.512 241 Q N 0.002 119.899 119.800 0.161 0.000 2.079 241 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 241 Q C 2.403 178.353 176.000 -0.083 0.000 0.974 241 Q CA 1.822 57.665 55.803 0.066 0.000 0.840 241 Q CB -1.318 27.385 28.738 -0.058 0.000 0.898 241 Q HN 0.429 nan 8.270 nan 0.000 0.430 242 A N 1.496 124.174 122.820 -0.237 0.000 1.865 242 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 242 A C 2.089 179.689 177.584 0.026 0.000 1.191 242 A CA 1.403 53.374 52.037 -0.111 0.000 0.623 242 A CB -0.598 18.288 19.000 -0.189 0.000 0.826 242 A HN 0.257 nan 8.150 nan 0.000 0.444 243 I N 0.450 120.957 120.570 -0.104 0.000 2.127 243 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 243 I C 2.196 178.187 176.117 -0.210 0.000 1.075 243 I CA 2.236 63.455 61.300 -0.136 0.000 1.334 243 I CB -1.676 36.198 38.000 -0.210 0.000 1.040 243 I HN 0.440 nan 8.210 nan 0.000 0.405 244 D N 0.713 120.850 120.400 -0.438 0.000 2.190 244 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 244 D C 1.856 178.069 176.300 -0.144 0.000 0.992 244 D CA 1.265 54.977 54.000 -0.480 0.000 0.854 244 D CB 0.023 40.262 40.800 -0.935 0.000 0.936 244 D HN 0.424 nan 8.370 nan 0.000 0.462 245 Q N -1.429 118.380 119.800 0.014 0.000 2.280 245 Q HA 0.310 4.650 4.340 -0.000 0.000 0.202 245 Q C 0.846 176.942 176.000 0.160 0.000 0.903 245 Q CA 0.356 56.258 55.803 0.164 0.000 0.948 245 Q CB 0.937 29.908 28.738 0.388 0.000 1.058 245 Q HN 0.368 nan 8.270 nan 0.000 0.493 246 G N 0.251 109.101 108.800 0.083 0.000 2.163 246 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 246 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 246 G C 0.231 175.167 174.900 0.059 0.000 0.991 246 G CA -0.205 44.914 45.100 0.031 0.000 0.653 246 G HN 0.491 nan 8.290 nan 0.000 0.518 247 A N 0.185 123.110 122.820 0.176 0.000 2.425 247 A HA 0.691 5.011 4.320 -0.000 0.000 0.242 247 A C 1.418 179.059 177.584 0.095 0.000 1.077 247 A CA 1.159 53.308 52.037 0.186 0.000 0.781 247 A CB 0.478 19.654 19.000 0.293 0.000 1.020 247 A HN 1.012 nan 8.150 nan 0.000 0.494 248 S N 0.035 115.805 115.700 0.117 0.000 2.524 248 S HA 0.459 4.929 4.470 -0.000 0.000 0.215 248 S C 0.673 175.421 174.600 0.247 0.000 0.986 248 S CA 0.370 58.662 58.200 0.154 0.000 0.911 248 S CB 0.192 63.463 63.200 0.119 0.000 0.805 248 S HN 1.516 nan 8.310 nan 0.000 0.501 249 G N 0.904 109.810 108.800 0.176 0.000 2.466 249 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 249 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 249 G C -1.601 173.343 174.900 0.074 0.000 1.460 249 G CA -0.304 44.859 45.100 0.106 0.000 0.791 249 G HN 0.522 nan 8.290 nan 0.000 0.505 250 V N -1.704 118.236 119.914 0.044 0.000 2.823 250 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 250 V C -1.540 174.573 176.094 0.033 0.000 1.072 250 V CA -0.972 61.349 62.300 0.034 0.000 0.937 250 V CB 2.152 33.986 31.823 0.019 0.000 1.013 250 V HN 0.810 nan 8.190 nan 0.000 0.430 251 D N 4.952 125.376 120.400 0.041 0.000 2.471 251 D HA 0.458 5.098 4.640 -0.000 0.000 0.245 251 D C -0.503 175.857 176.300 0.101 0.000 1.116 251 D CA -0.480 53.564 54.000 0.073 0.000 0.853 251 D CB 1.464 42.306 40.800 0.069 0.000 1.123 251 D HN 0.548 nan 8.370 nan 0.000 0.540 252 M N 3.744 123.408 119.600 0.106 0.000 2.111 252 M HA 0.344 4.824 4.480 -0.000 0.000 0.351 252 M C 1.090 177.507 176.300 0.195 0.000 1.214 252 M CA -0.498 54.861 55.300 0.098 0.000 1.120 252 M CB 0.753 33.370 32.600 0.029 0.000 1.443 252 M HN 0.543 nan 8.290 nan 0.000 0.429 253 G N 2.907 111.881 108.800 0.288 0.000 2.648 253 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 253 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 253 G C 1.399 176.236 174.900 -0.106 0.000 1.386 253 G CA 0.143 45.657 45.100 0.690 0.000 0.920 253 G HN 0.529 nan 8.290 nan 0.000 0.540 254 R N 0.572 120.804 120.500 -0.447 0.000 2.117 254 R HA -0.040 4.300 4.340 -0.000 0.000 0.243 254 R C 2.285 178.120 176.300 -0.775 0.000 1.143 254 R CA 1.331 56.778 56.100 -1.089 0.000 0.968 254 R CB -0.353 29.715 30.300 -0.385 0.000 0.863 254 R HN 0.279 nan 8.270 nan 0.000 0.444 255 N N -0.092 118.390 118.700 -0.363 0.000 2.585 255 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 255 N C 1.120 176.490 175.510 -0.232 0.000 1.102 255 N CA 0.982 53.890 53.050 -0.237 0.000 0.920 255 N CB 0.227 38.636 38.487 -0.129 0.000 0.963 255 N HN 0.321 nan 8.380 nan 0.000 0.447 256 I N -0.806 119.598 120.570 -0.276 0.000 3.393 256 I HA -0.050 4.120 4.170 -0.000 0.000 0.250 256 I C 1.622 177.666 176.117 -0.121 0.000 1.122 256 I CA 0.214 61.442 61.300 -0.120 0.000 1.484 256 I CB -0.540 37.495 38.000 0.058 0.000 1.468 256 I HN -0.092 nan 8.210 nan 0.000 0.461 257 F N 1.206 121.159 119.950 0.005 0.000 2.333 257 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 257 F C 2.248 178.031 175.800 -0.029 0.000 1.083 257 F CA 0.834 58.824 58.000 -0.017 0.000 1.395 257 F CB -0.986 38.011 39.000 -0.004 0.000 1.056 257 F HN 0.073 nan 8.300 nan 0.000 0.529 258 Q N 0.455 120.021 119.800 -0.390 0.000 2.354 258 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 258 Q C 1.094 177.012 176.000 -0.137 0.000 0.933 258 Q CA 0.203 55.870 55.803 -0.228 0.000 0.901 258 Q CB 0.152 28.703 28.738 -0.311 0.000 1.007 258 Q HN 0.384 nan 8.270 nan 0.000 0.495 259 S N 0.858 116.477 115.700 -0.134 0.000 2.563 259 S HA -0.076 4.394 4.470 -0.000 0.000 0.284 259 S C 0.561 175.141 174.600 -0.033 0.000 1.331 259 S CA -0.342 57.825 58.200 -0.056 0.000 1.047 259 S CB 0.482 63.659 63.200 -0.039 0.000 0.859 259 S HN 0.184 nan 8.310 nan 0.000 0.514 260 D N 1.202 121.595 120.400 -0.012 0.000 2.264 260 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 260 D C 0.215 176.289 176.300 -0.376 0.000 0.966 260 D CA 1.164 55.054 54.000 -0.182 0.000 0.864 260 D CB -0.053 40.624 40.800 -0.206 0.000 0.933 260 D HN 0.628 nan 8.370 nan 0.000 0.499 261 H N -0.649 118.446 119.070 0.041 0.000 2.336 261 H HA 0.191 4.747 4.556 -0.000 0.000 0.230 261 H C -1.743 173.617 175.328 0.054 0.000 1.426 261 H CA -1.401 54.671 56.048 0.041 0.000 1.359 261 H CB 1.532 31.314 29.762 0.033 0.000 1.555 261 H HN -0.017 nan 8.280 nan 0.000 0.512 262 P HA -0.191 nan 4.420 nan 0.000 0.213 262 P C 1.929 179.227 177.300 -0.003 0.000 1.170 262 P CA 0.805 63.918 63.100 0.022 0.000 0.902 262 P CB 0.421 32.120 31.700 -0.001 0.000 0.789 263 V N 0.090 119.969 119.914 -0.057 0.000 2.324 263 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 263 V C 2.478 178.491 176.094 -0.134 0.000 1.060 263 V CA 2.343 64.520 62.300 -0.204 0.000 1.042 263 V CB -1.816 29.832 31.823 -0.291 0.000 0.650 263 V HN 0.118 nan 8.190 nan 0.000 0.450 264 A N -0.700 122.116 122.820 -0.006 0.000 1.908 264 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 264 A C 2.161 179.827 177.584 0.136 0.000 1.181 264 A CA 2.470 54.546 52.037 0.065 0.000 0.627 264 A CB -0.569 18.480 19.000 0.081 0.000 0.818 264 A HN 0.469 nan 8.150 nan 0.000 0.445 265 M N -0.143 119.529 119.600 0.119 0.000 2.080 265 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 265 M C 2.120 178.392 176.300 -0.047 0.000 1.068 265 M CA 1.912 57.181 55.300 -0.053 0.000 1.109 265 M CB -0.709 31.820 32.600 -0.118 0.000 1.342 265 M HN 0.455 nan 8.290 nan 0.000 0.405 266 M N -0.260 119.322 119.600 -0.031 0.000 2.108 266 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 266 M C 1.875 178.168 176.300 -0.012 0.000 1.066 266 M CA 1.740 57.031 55.300 -0.016 0.000 1.107 266 M CB -0.759 31.843 32.600 0.003 0.000 1.356 266 M HN 0.238 nan 8.290 nan 0.000 0.406 267 K N 0.613 121.001 120.400 -0.019 0.000 2.147 267 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 267 K C 2.166 178.788 176.600 0.036 0.000 1.049 267 K CA 1.414 57.709 56.287 0.013 0.000 0.936 267 K CB -0.453 32.050 32.500 0.005 0.000 0.722 267 K HN 0.299 nan 8.250 nan 0.000 0.446 268 A N 1.774 124.611 122.820 0.027 0.000 1.865 268 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 268 A C 2.528 180.128 177.584 0.027 0.000 1.191 268 A CA 1.721 53.776 52.037 0.030 0.000 0.623 268 A CB -0.853 18.128 19.000 -0.031 0.000 0.826 268 A HN 0.077 nan 8.150 nan 0.000 0.444 269 V N 0.476 120.388 119.914 -0.004 0.000 2.343 269 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 269 V C 2.667 178.758 176.094 -0.005 0.000 1.051 269 V CA 2.086 64.385 62.300 -0.002 0.000 1.036 269 V CB -1.062 30.752 31.823 -0.015 0.000 0.654 269 V HN 0.612 nan 8.190 nan 0.000 0.451 270 Q N 0.285 120.065 119.800 -0.032 0.000 2.077 270 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 270 Q C 2.477 178.453 176.000 -0.041 0.000 0.989 270 Q CA 2.081 57.812 55.803 -0.119 0.000 0.853 270 Q CB -0.566 28.120 28.738 -0.087 0.000 0.907 270 Q HN 0.672 nan 8.270 nan 0.000 0.418 271 A N 0.802 123.677 122.820 0.093 0.000 1.858 271 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 271 A C 2.466 180.147 177.584 0.161 0.000 1.190 271 A CA 1.589 53.745 52.037 0.199 0.000 0.617 271 A CB -0.862 18.244 19.000 0.176 0.000 0.827 271 A HN 0.202 nan 8.150 nan 0.000 0.443 272 V N -0.360 119.633 119.914 0.131 0.000 2.287 272 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 272 V C 2.584 178.722 176.094 0.074 0.000 1.053 272 V CA 2.126 64.515 62.300 0.148 0.000 1.027 272 V CB -0.806 31.108 31.823 0.152 0.000 0.646 272 V HN 0.384 nan 8.190 nan 0.000 0.447 273 V N -0.539 119.411 119.914 0.060 0.000 2.229 273 V HA -0.245 3.875 4.120 -0.000 0.000 0.243 273 V C 2.240 178.389 176.094 0.093 0.000 1.042 273 V CA 2.264 64.612 62.300 0.080 0.000 1.000 273 V CB -0.851 31.068 31.823 0.159 0.000 0.637 273 V HN 0.611 nan 8.190 nan 0.000 0.446 274 H N -1.299 117.652 119.070 -0.200 0.000 2.415 274 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 274 H C 2.017 177.180 175.328 -0.274 0.000 1.048 274 H CA 1.330 57.185 56.048 -0.321 0.000 1.365 274 H CB 0.227 29.635 29.762 -0.591 0.000 1.421 274 H HN 0.497 nan 8.280 nan 0.000 0.533 275 H N -0.585 118.585 119.070 0.167 0.000 2.622 275 H HA 0.094 4.650 4.556 0.000 0.000 0.269 275 H C 0.736 176.118 175.328 0.091 0.000 0.977 275 H CA -0.034 56.079 56.048 0.109 0.000 1.179 275 H CB 0.618 30.439 29.762 0.098 0.000 1.458 275 H HN 0.354 nan 8.280 nan 0.000 0.531 276 N N 0.536 119.339 118.700 0.172 0.000 2.994 276 N HA -0.160 4.580 4.740 -0.000 0.000 0.221 276 N C -0.238 175.406 175.510 0.224 0.000 0.900 276 N CA 0.463 53.601 53.050 0.147 0.000 1.008 276 N CB -0.582 37.980 38.487 0.125 0.000 1.053 276 N HN 0.356 nan 8.380 nan 0.000 0.580 277 E N 1.343 121.681 120.200 0.231 0.000 2.467 277 E HA -0.022 4.328 4.350 -0.000 0.000 0.264 277 E C 0.879 177.675 176.600 0.327 0.000 1.020 277 E CA 0.634 57.168 56.400 0.225 0.000 0.945 277 E CB 0.499 30.307 29.700 0.180 0.000 0.942 277 E HN 0.362 nan 8.360 nan 0.000 0.449 278 T N -0.305 114.384 114.554 0.225 0.000 2.868 278 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 278 T C 1.333 176.010 174.700 -0.038 0.000 1.028 278 T CA -0.013 62.128 62.100 0.068 0.000 1.059 278 T CB 1.209 70.038 68.868 -0.066 0.000 0.991 278 T HN 0.409 nan 8.240 nan 0.000 0.531 279 A N 2.601 125.217 122.820 -0.339 0.000 1.892 279 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 279 A C 2.023 179.594 177.584 -0.022 0.000 1.188 279 A CA 2.326 54.285 52.037 -0.128 0.000 0.631 279 A CB -1.242 17.615 19.000 -0.239 0.000 0.822 279 A HN 0.946 nan 8.150 nan 0.000 0.447 280 D N -0.656 119.694 120.400 -0.085 0.000 2.087 280 D HA -0.145 4.495 4.640 -0.000 0.000 0.192 280 D C 2.192 178.522 176.300 0.050 0.000 0.993 280 D CA 1.406 55.388 54.000 -0.030 0.000 0.828 280 D CB -0.451 40.297 40.800 -0.088 0.000 0.968 280 D HN 0.438 nan 8.370 nan 0.000 0.448 281 R N 0.662 121.183 120.500 0.035 0.000 2.096 281 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 281 R C 2.314 178.682 176.300 0.113 0.000 1.139 281 R CA 1.394 57.534 56.100 0.067 0.000 0.952 281 R CB -0.529 29.807 30.300 0.061 0.000 0.854 281 R HN 0.158 nan 8.270 nan 0.000 0.436 282 A N 0.871 123.763 122.820 0.121 0.000 1.869 282 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 282 A C 2.060 179.746 177.584 0.170 0.000 1.203 282 A CA 1.760 53.877 52.037 0.133 0.000 0.638 282 A CB -1.163 17.915 19.000 0.131 0.000 0.831 282 A HN 0.557 nan 8.150 nan 0.000 0.450 283 Y N 0.631 120.966 120.300 0.058 0.000 2.151 283 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 283 Y C 2.384 178.374 175.900 0.151 0.000 1.166 283 Y CA 2.312 60.478 58.100 0.110 0.000 1.163 283 Y CB -0.159 38.336 38.460 0.058 0.000 0.974 283 Y HN 0.509 nan 8.280 nan 0.000 0.511 284 E N 0.146 120.604 120.200 0.431 0.000 2.051 284 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 284 E C 2.225 178.909 176.600 0.139 0.000 0.991 284 E CA 1.384 57.952 56.400 0.279 0.000 0.799 284 E CB -0.368 29.413 29.700 0.135 0.000 0.748 284 E HN 0.519 nan 8.360 nan 0.000 0.449 285 L N 0.708 121.994 121.223 0.105 0.000 2.362 285 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 285 L C 2.135 179.023 176.870 0.030 0.000 1.134 285 L CA 1.591 56.461 54.840 0.049 0.000 0.807 285 L CB -1.325 40.765 42.059 0.051 0.000 0.927 285 L HN 0.138 nan 8.230 nan 0.000 0.447 286 Y N 1.493 121.738 120.300 -0.091 0.000 2.070 286 Y HA -0.255 4.295 4.550 0.000 0.000 0.280 286 Y C 2.474 178.241 175.900 -0.221 0.000 1.148 286 Y CA 2.233 60.202 58.100 -0.219 0.000 1.125 286 Y CB -0.828 37.352 38.460 -0.467 0.000 0.975 286 Y HN 0.167 nan 8.280 nan 0.000 0.492 287 L N -0.253 120.663 121.223 -0.511 0.000 2.046 287 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 287 L C 2.956 179.650 176.870 -0.294 0.000 1.077 287 L CA 1.754 56.299 54.840 -0.491 0.000 0.747 287 L CB -0.943 41.049 42.059 -0.112 0.000 0.896 287 L HN 0.391 nan 8.230 nan 0.000 0.432 288 S N -0.213 115.398 115.700 -0.149 0.000 2.368 288 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 288 S C 1.927 176.452 174.600 -0.125 0.000 1.044 288 S CA 1.887 60.028 58.200 -0.098 0.000 1.062 288 S CB -0.215 62.961 63.200 -0.041 0.000 0.931 288 S HN 0.425 nan 8.310 nan 0.000 0.440 289 E N 1.236 121.350 120.200 -0.144 0.000 2.358 289 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 289 E C 0.886 177.403 176.600 -0.138 0.000 1.010 289 E CA 0.290 56.623 56.400 -0.112 0.000 0.856 289 E CB -0.177 29.483 29.700 -0.068 0.000 0.795 289 E HN 0.635 nan 8.360 nan 0.000 0.504 290 K N 0.000 120.240 120.400 -0.267 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.144 56.287 -0.238 0.000 0.838 290 K CB 0.000 32.148 32.500 -0.587 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543