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 2c3l_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRXXXXXXX DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.522 177.584 -0.104 0.000 1.274 2 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 2 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 3 V N 3.159 123.006 119.914 -0.112 0.000 2.508 3 V HA 0.232 4.131 4.120 -0.369 0.000 0.281 3 V C -0.986 174.964 176.094 -0.241 0.000 1.041 3 V CA -0.406 61.795 62.300 -0.165 0.000 1.016 3 V CB 0.609 32.356 31.823 -0.126 0.000 0.984 3 V HN 0.428 nan 8.190 nan 0.000 0.478 4 P HA -0.084 nan 4.420 nan 0.000 0.202 4 P C 0.923 177.950 177.300 -0.456 0.000 1.149 4 P CA 1.477 64.210 63.100 -0.611 0.000 0.931 4 P CB 0.003 30.938 31.700 -1.275 0.000 0.762 5 F N -2.056 117.867 119.950 -0.044 0.000 2.732 5 F HA 0.203 4.505 4.527 -0.375 0.000 0.303 5 F C 1.907 177.655 175.800 -0.086 0.000 1.110 5 F CA -0.303 57.666 58.000 -0.052 0.000 1.355 5 F CB -1.536 37.431 39.000 -0.055 0.000 1.081 5 F HN -0.265 nan 8.300 nan 0.000 0.565 6 V N 1.738 121.642 119.914 -0.016 0.000 2.708 6 V HA -0.327 3.572 4.120 -0.369 0.000 0.264 6 V C 1.411 177.468 176.094 -0.061 0.000 1.124 6 V CA 2.425 64.683 62.300 -0.069 0.000 1.138 6 V CB -0.550 31.226 31.823 -0.078 0.000 0.706 6 V HN 0.523 nan 8.190 nan 0.000 0.493 7 E N -1.102 119.117 120.200 0.031 0.000 2.465 7 E HA 0.170 4.298 4.350 -0.369 0.000 0.195 7 E C -0.097 176.632 176.600 0.214 0.000 1.028 7 E CA -0.169 56.326 56.400 0.158 0.000 0.899 7 E CB 0.170 29.948 29.700 0.129 0.000 1.032 7 E HN 0.558 nan 8.360 nan 0.000 0.468 8 D N 0.552 120.982 120.400 0.050 0.000 2.193 8 D HA 0.192 4.610 4.640 -0.369 0.000 0.244 8 D C -0.893 175.330 176.300 -0.128 0.000 1.064 8 D CA -0.272 53.772 54.000 0.073 0.000 0.845 8 D CB 0.908 41.740 40.800 0.053 0.000 1.148 8 D HN 0.046 nan 8.370 nan 0.000 0.464 9 W N 1.099 122.401 121.300 0.004 0.000 2.702 9 W HA 0.233 4.675 4.660 -0.363 0.000 0.331 9 W C -0.288 176.198 176.519 -0.054 0.000 1.049 9 W CA -0.730 56.597 57.345 -0.029 0.000 1.230 9 W CB 1.281 30.721 29.460 -0.034 0.000 1.408 9 W HN 0.052 nan 8.180 nan 0.000 0.492 10 D N 2.959 123.425 120.400 0.111 0.000 2.274 10 D HA 0.200 4.618 4.640 -0.369 0.000 0.239 10 D C -0.197 176.129 176.300 0.043 0.000 1.104 10 D CA -0.464 53.563 54.000 0.046 0.000 0.840 10 D CB 1.245 42.041 40.800 -0.007 0.000 1.100 10 D HN -0.064 nan 8.370 nan 0.000 0.477 11 L N 3.002 124.233 121.223 0.014 0.000 2.477 11 L HA 0.029 4.147 4.340 -0.369 0.000 0.272 11 L C 1.325 178.181 176.870 -0.022 0.000 1.157 11 L CA 0.259 55.085 54.840 -0.022 0.000 0.889 11 L CB 0.755 42.795 42.059 -0.032 0.000 1.158 11 L HN 0.287 nan 8.230 nan 0.000 0.473 12 V N 3.192 123.083 119.914 -0.038 0.000 3.212 12 V HA 0.122 4.020 4.120 -0.369 0.000 0.244 12 V C 0.362 176.437 176.094 -0.031 0.000 1.151 12 V CA 0.554 62.833 62.300 -0.036 0.000 1.119 12 V CB 0.448 32.240 31.823 -0.051 0.000 0.838 12 V HN 1.014 nan 8.190 nan 0.000 0.470 13 Q N -2.182 117.597 119.800 -0.035 0.000 2.903 13 Q HA 0.242 4.360 4.340 -0.369 0.000 0.277 13 Q C -0.690 175.302 176.000 -0.013 0.000 0.933 13 Q CA -0.534 55.259 55.803 -0.017 0.000 0.822 13 Q CB 1.039 29.772 28.738 -0.008 0.000 1.693 13 Q HN -0.036 nan 8.270 nan 0.000 0.447 14 T N 0.578 115.133 114.554 0.003 0.000 2.926 14 T HA 0.295 4.424 4.350 -0.369 0.000 0.307 14 T C 0.028 174.743 174.700 0.024 0.000 1.059 14 T CA 0.038 62.146 62.100 0.013 0.000 1.122 14 T CB 0.393 69.270 68.868 0.015 0.000 0.972 14 T HN 0.475 nan 8.240 nan 0.000 0.545 15 L N 3.356 124.600 121.223 0.036 0.000 2.624 15 L HA 0.570 4.689 4.340 -0.369 0.000 0.222 15 L C 1.084 177.983 176.870 0.050 0.000 1.046 15 L CA 0.806 55.684 54.840 0.062 0.000 0.872 15 L CB 0.249 42.362 42.059 0.091 0.000 1.190 15 L HN 0.853 nan 8.230 nan 0.000 0.487 16 G N -0.529 108.294 108.800 0.038 0.000 2.657 16 G HA2 0.284 4.022 3.960 -0.369 0.000 0.303 16 G HA3 0.284 4.022 3.960 -0.369 0.000 0.303 16 G C -1.097 173.815 174.900 0.020 0.000 1.457 16 G CA -0.551 44.562 45.100 0.021 0.000 0.982 16 G HN -0.094 nan 8.290 nan 0.000 0.583 17 E N 1.348 121.546 120.200 -0.003 0.000 2.127 17 E HA 0.395 4.523 4.350 -0.369 0.000 0.262 17 E C 1.349 177.921 176.600 -0.047 0.000 1.144 17 E CA -0.132 56.263 56.400 -0.009 0.000 1.144 17 E CB 0.560 30.251 29.700 -0.015 0.000 1.297 17 E HN 0.726 nan 8.360 nan 0.000 0.469 18 G N 0.658 109.439 108.800 -0.031 0.000 2.825 18 G HA2 -0.044 3.694 3.960 -0.369 0.000 0.241 18 G HA3 -0.044 3.694 3.960 -0.369 0.000 0.241 18 G C 1.064 175.744 174.900 -0.366 0.000 1.239 18 G CA 0.151 45.162 45.100 -0.147 0.000 0.859 18 G HN 0.514 nan 8.290 nan 0.000 0.598 19 A N -0.120 122.185 122.820 -0.859 0.000 2.015 19 A HA 0.025 4.123 4.320 -0.369 0.000 0.219 19 A C 1.729 179.021 177.584 -0.486 0.000 1.163 19 A CA 1.752 53.370 52.037 -0.699 0.000 0.646 19 A CB -0.371 18.173 19.000 -0.760 0.000 0.806 19 A HN 0.803 nan 8.150 nan 0.000 0.448 20 Y N -2.124 118.173 120.300 -0.004 0.000 2.458 20 Y HA 0.508 4.838 4.550 -0.367 0.000 0.256 20 Y C 1.251 177.154 175.900 0.005 0.000 1.159 20 Y CA -0.475 57.625 58.100 -0.001 0.000 1.261 20 Y CB -0.407 38.053 38.460 0.000 0.000 1.119 20 Y HN 0.368 nan 8.280 nan 0.000 0.524 21 G N 0.720 109.597 108.800 0.128 0.000 2.470 21 G HA2 0.291 4.029 3.960 -0.369 0.000 0.145 21 G HA3 0.291 4.029 3.960 -0.369 0.000 0.145 21 G C -1.629 173.324 174.900 0.088 0.000 1.223 21 G CA -0.473 44.691 45.100 0.107 0.000 1.058 21 G HN 0.263 nan 8.290 nan 0.000 0.469 22 E N -1.272 118.990 120.200 0.103 0.000 2.393 22 E HA 0.703 4.832 4.350 -0.369 0.000 0.273 22 E C -1.365 175.292 176.600 0.096 0.000 0.918 22 E CA -1.083 55.367 56.400 0.084 0.000 0.773 22 E CB 2.804 32.538 29.700 0.055 0.000 1.275 22 E HN 0.514 nan 8.360 nan 0.000 0.451 23 V N 1.753 121.713 119.914 0.077 0.000 2.459 23 V HA 0.347 4.245 4.120 -0.369 0.000 0.295 23 V C -0.515 175.597 176.094 0.030 0.000 1.029 23 V CA -0.721 61.616 62.300 0.062 0.000 0.874 23 V CB 1.431 33.300 31.823 0.076 0.000 0.985 23 V HN 0.606 nan 8.190 nan 0.000 0.438 24 Q N 3.288 123.083 119.800 -0.009 0.000 2.356 24 Q HA 0.447 4.565 4.340 -0.369 0.000 0.270 24 Q C -0.793 175.149 176.000 -0.096 0.000 1.058 24 Q CA -0.728 55.051 55.803 -0.039 0.000 0.802 24 Q CB 3.163 31.877 28.738 -0.040 0.000 1.303 24 Q HN 0.672 nan 8.270 nan 0.000 0.444 25 L N 2.450 123.606 121.223 -0.111 0.000 2.565 25 L HA 0.269 4.387 4.340 -0.369 0.000 0.275 25 L C -0.441 176.320 176.870 -0.183 0.000 1.137 25 L CA 0.083 54.783 54.840 -0.234 0.000 0.915 25 L CB 0.106 41.991 42.059 -0.291 0.000 1.232 25 L HN 0.686 nan 8.230 nan 0.000 0.473 26 A N 5.388 128.099 122.820 -0.181 0.000 2.295 26 A HA 0.706 4.805 4.320 -0.369 0.000 0.318 26 A C -0.754 176.905 177.584 0.126 0.000 1.134 26 A CA -0.478 51.536 52.037 -0.039 0.000 0.827 26 A CB 1.590 20.532 19.000 -0.097 0.000 1.136 26 A HN 0.517 nan 8.150 nan 0.000 0.493 27 V N 2.734 122.761 119.914 0.189 0.000 2.638 27 V HA 0.263 4.162 4.120 -0.369 0.000 0.306 27 V C -0.039 175.979 176.094 -0.127 0.000 1.052 27 V CA -1.079 61.268 62.300 0.079 0.000 0.885 27 V CB 1.824 33.627 31.823 -0.033 0.000 0.999 27 V HN 0.965 nan 8.190 nan 0.000 0.424 28 N N 3.942 122.301 118.700 -0.568 0.000 2.475 28 N HA 0.084 4.602 4.740 -0.369 0.000 0.267 28 N C 1.388 176.620 175.510 -0.462 0.000 1.169 28 N CA -0.173 52.270 53.050 -1.012 0.000 0.947 28 N CB 1.107 38.749 38.487 -1.409 0.000 1.061 28 N HN 0.829 nan 8.380 nan 0.000 0.466 29 R N 3.145 123.426 120.500 -0.364 0.000 2.148 29 R HA -0.047 4.071 4.340 -0.369 0.000 0.227 29 R C 0.662 176.878 176.300 -0.141 0.000 1.103 29 R CA 1.151 57.133 56.100 -0.196 0.000 0.983 29 R CB -0.118 30.092 30.300 -0.151 0.000 0.874 29 R HN 0.376 nan 8.270 nan 0.000 0.451 30 V N 1.078 120.905 119.914 -0.145 0.000 2.374 30 V HA -0.119 3.780 4.120 -0.369 0.000 0.241 30 V C 2.445 178.477 176.094 -0.103 0.000 1.034 30 V CA 2.032 64.291 62.300 -0.069 0.000 1.037 30 V CB 0.125 31.932 31.823 -0.027 0.000 0.682 30 V HN 0.663 nan 8.190 nan 0.000 0.463 31 T N -3.436 111.019 114.554 -0.166 0.000 3.057 31 T HA 0.064 4.192 4.350 -0.369 0.000 0.254 31 T C 0.963 175.586 174.700 -0.127 0.000 1.094 31 T CA 0.811 62.830 62.100 -0.135 0.000 1.088 31 T CB 0.002 68.781 68.868 -0.149 0.000 0.934 31 T HN 0.517 nan 8.240 nan 0.000 0.497 32 E N 0.111 120.210 120.200 -0.169 0.000 3.496 32 E HA -0.177 3.951 4.350 -0.369 0.000 0.300 32 E C -0.286 176.259 176.600 -0.092 0.000 0.877 32 E CA 0.577 56.902 56.400 -0.125 0.000 1.050 32 E CB -1.611 28.047 29.700 -0.070 0.000 1.532 32 E HN 0.727 nan 8.360 nan 0.000 0.447 33 E N 0.124 120.251 120.200 -0.122 0.000 2.502 33 E HA 0.171 4.299 4.350 -0.369 0.000 0.261 33 E C -0.162 176.493 176.600 0.091 0.000 0.974 33 E CA 0.752 57.141 56.400 -0.020 0.000 0.936 33 E CB 0.566 30.254 29.700 -0.021 0.000 0.926 33 E HN 0.326 nan 8.360 nan 0.000 0.459 34 A N 3.102 126.015 122.820 0.156 0.000 2.324 34 A HA 0.648 4.747 4.320 -0.369 0.000 0.330 34 A C -0.787 176.910 177.584 0.189 0.000 1.165 34 A CA -0.618 51.498 52.037 0.131 0.000 0.813 34 A CB 0.941 19.915 19.000 -0.044 0.000 1.197 34 A HN 0.477 nan 8.150 nan 0.000 0.484 35 V N -1.452 118.497 119.914 0.060 0.000 3.049 35 V HA 0.915 4.813 4.120 -0.369 0.000 0.309 35 V C -0.045 175.955 176.094 -0.157 0.000 1.148 35 V CA -0.534 61.751 62.300 -0.025 0.000 0.990 35 V CB 1.200 32.847 31.823 -0.292 0.000 1.039 35 V HN 1.759 nan 8.190 nan 0.000 0.430 36 A N 2.482 125.286 122.820 -0.026 0.000 2.309 36 A HA 0.831 4.929 4.320 -0.369 0.000 0.298 36 A C -0.369 177.098 177.584 -0.195 0.000 1.165 36 A CA -0.577 51.427 52.037 -0.055 0.000 0.821 36 A CB 1.095 20.163 19.000 0.112 0.000 1.102 36 A HN 1.541 nan 8.150 nan 0.000 0.500 37 V N 3.286 123.049 119.914 -0.251 0.000 2.378 37 V HA 0.345 4.243 4.120 -0.369 0.000 0.288 37 V C 0.152 176.213 176.094 -0.054 0.000 1.016 37 V CA -0.708 61.402 62.300 -0.316 0.000 0.840 37 V CB 1.269 32.751 31.823 -0.569 0.000 0.994 37 V HN 0.924 nan 8.190 nan 0.000 0.431 38 K N 4.718 125.148 120.400 0.051 0.000 2.227 38 K HA 0.615 4.713 4.320 -0.369 0.000 0.280 38 K C -1.232 175.468 176.600 0.167 0.000 1.041 38 K CA -0.593 55.760 56.287 0.109 0.000 0.905 38 K CB 0.976 33.543 32.500 0.111 0.000 1.068 38 K HN 0.570 nan 8.250 nan 0.000 0.470 39 I N 5.304 125.973 120.570 0.166 0.000 2.328 39 I HA 0.142 4.091 4.170 -0.369 0.000 0.287 39 I C -0.851 175.329 176.117 0.105 0.000 1.012 39 I CA -0.633 60.773 61.300 0.178 0.000 1.195 39 I CB 1.681 39.812 38.000 0.220 0.000 1.350 39 I HN 0.255 nan 8.210 nan 0.000 0.464 40 V N 2.123 122.066 119.914 0.048 0.000 2.407 40 V HA 0.461 4.359 4.120 -0.369 0.000 0.291 40 V C -0.547 175.536 176.094 -0.018 0.000 1.018 40 V CA -0.754 61.566 62.300 0.033 0.000 0.842 40 V CB 1.499 33.334 31.823 0.019 0.000 0.996 40 V HN 0.638 nan 8.190 nan 0.000 0.426 41 D N 4.239 124.639 120.400 0.000 0.000 2.441 41 D HA 0.381 4.799 4.640 -0.369 0.000 0.221 41 D C 1.156 177.453 176.300 -0.005 0.000 1.156 41 D CA -0.162 53.827 54.000 -0.019 0.000 0.896 41 D CB 1.144 41.942 40.800 -0.004 0.000 1.028 41 D HN 0.597 nan 8.370 nan 0.000 0.509 42 M N 2.496 122.086 119.600 -0.017 0.000 2.331 42 M HA -0.224 4.035 4.480 -0.369 0.000 0.260 42 M C 2.108 178.408 176.300 0.001 0.000 1.072 42 M CA 1.778 57.074 55.300 -0.007 0.000 1.065 42 M CB -0.147 32.445 32.600 -0.014 0.000 1.392 42 M HN 0.403 nan 8.290 nan 0.000 0.427 43 K N 0.593 120.993 120.400 -0.000 0.000 2.444 43 K HA 0.314 4.413 4.320 -0.369 0.000 0.193 43 K C 0.916 177.521 176.600 0.008 0.000 1.024 43 K CA 1.020 57.308 56.287 0.002 0.000 1.077 43 K CB -0.872 31.627 32.500 -0.001 0.000 0.833 43 K HN 0.551 nan 8.250 nan 0.000 0.517 53 K N 1.330 121.683 120.400 -0.079 0.000 2.217 53 K HA -0.008 4.090 4.320 -0.369 0.000 0.202 53 K C 1.772 178.303 176.600 -0.115 0.000 1.051 53 K CA 1.189 57.421 56.287 -0.092 0.000 0.952 53 K CB -0.425 32.038 32.500 -0.062 0.000 0.736 53 K HN 0.374 nan 8.250 nan 0.000 0.453 54 K N 1.642 121.983 120.400 -0.100 0.000 2.031 54 K HA -0.122 3.976 4.320 -0.369 0.000 0.205 54 K C 2.160 178.686 176.600 -0.124 0.000 1.049 54 K CA 1.173 57.400 56.287 -0.101 0.000 0.939 54 K CB 0.061 32.517 32.500 -0.074 0.000 0.717 54 K HN 0.212 nan 8.250 nan 0.000 0.438 55 E N 0.569 120.698 120.200 -0.118 0.000 2.118 55 E HA -0.207 3.922 4.350 -0.369 0.000 0.195 55 E C 1.925 178.390 176.600 -0.226 0.000 0.992 55 E CA 1.259 57.585 56.400 -0.123 0.000 0.804 55 E CB -0.032 29.604 29.700 -0.107 0.000 0.741 55 E HN 0.341 nan 8.360 nan 0.000 0.458 56 I N 0.195 120.606 120.570 -0.266 0.000 2.233 56 I HA -0.289 3.659 4.170 -0.369 0.000 0.243 56 I C 2.743 178.560 176.117 -0.500 0.000 1.093 56 I CA 0.631 61.661 61.300 -0.450 0.000 1.380 56 I CB -0.294 37.455 38.000 -0.419 0.000 1.067 56 I HN 0.379 nan 8.210 nan 0.000 0.413 57 C N 1.336 120.449 119.300 -0.311 0.000 2.386 57 C HA -0.229 4.009 4.460 -0.369 0.000 0.279 57 C C 2.769 177.608 174.990 -0.252 0.000 1.208 57 C CA 1.286 60.162 59.018 -0.236 0.000 1.747 57 C CB -0.906 26.744 27.740 -0.150 0.000 2.046 57 C HN 0.416 nan 8.230 nan 0.000 0.453 58 I N 1.128 121.562 120.570 -0.227 0.000 2.151 58 I HA -0.247 3.701 4.170 -0.369 0.000 0.243 58 I C 2.465 178.353 176.117 -0.382 0.000 1.080 58 I CA 2.002 63.161 61.300 -0.234 0.000 1.339 58 I CB -0.779 37.136 38.000 -0.141 0.000 1.039 58 I HN 0.507 nan 8.210 nan 0.000 0.409 59 N N 1.043 119.442 118.700 -0.502 0.000 2.094 59 N HA -0.231 4.287 4.740 -0.369 0.000 0.191 59 N C 1.771 176.941 175.510 -0.567 0.000 1.023 59 N CA 1.580 54.239 53.050 -0.653 0.000 0.857 59 N CB -0.182 37.751 38.487 -0.924 0.000 1.013 59 N HN 0.441 nan 8.380 nan 0.000 0.426 60 K N 0.446 120.505 120.400 -0.568 0.000 2.209 60 K HA -0.010 4.089 4.320 -0.369 0.000 0.204 60 K C 2.043 178.583 176.600 -0.099 0.000 1.048 60 K CA 0.860 57.010 56.287 -0.229 0.000 0.940 60 K CB -0.077 32.345 32.500 -0.131 0.000 0.729 60 K HN 0.199 nan 8.250 nan 0.000 0.451 61 M N 0.746 120.265 119.600 -0.134 0.000 2.374 61 M HA -0.072 4.187 4.480 -0.369 0.000 0.264 61 M C 0.251 176.550 176.300 -0.002 0.000 1.067 61 M CA 0.948 56.211 55.300 -0.062 0.000 1.103 61 M CB -0.037 32.514 32.600 -0.082 0.000 1.402 61 M HN 0.031 nan 8.290 nan 0.000 0.444 62 L N 0.848 122.048 121.223 -0.038 0.000 2.276 62 L HA 0.277 4.395 4.340 -0.369 0.000 0.286 62 L C -0.337 176.568 176.870 0.059 0.000 1.061 62 L CA -0.450 54.423 54.840 0.056 0.000 0.807 62 L CB 0.461 42.439 42.059 -0.135 0.000 1.177 62 L HN 0.083 nan 8.230 nan 0.000 0.429 63 N N 2.641 121.386 118.700 0.075 0.000 2.594 63 N HA 0.350 4.868 4.740 -0.369 0.000 0.280 63 N C -1.347 173.980 175.510 -0.304 0.000 1.156 63 N CA -0.418 52.593 53.050 -0.064 0.000 0.831 63 N CB 0.768 39.268 38.487 0.022 0.000 1.379 63 N HN 0.605 nan 8.380 nan 0.000 0.536 64 H N 2.081 120.892 119.070 -0.432 0.000 3.121 64 H HA 0.111 4.444 4.556 -0.371 0.000 0.337 64 H C -0.011 175.173 175.328 -0.239 0.000 1.198 64 H CA -0.356 55.381 56.048 -0.519 0.000 1.274 64 H CB 1.593 30.686 29.762 -1.115 0.000 1.954 64 H HN 0.653 nan 8.280 nan 0.000 0.531 65 E N 2.621 122.447 120.200 -0.624 0.000 2.401 65 E HA -0.137 3.991 4.350 -0.369 0.000 0.199 65 E C -0.350 176.247 176.600 -0.005 0.000 1.023 65 E CA 1.185 57.432 56.400 -0.255 0.000 0.859 65 E CB -0.061 29.470 29.700 -0.282 0.000 0.780 65 E HN 0.507 nan 8.360 nan 0.000 0.523 66 N N 0.164 119.030 118.700 0.277 0.000 2.275 66 N HA 0.158 4.676 4.740 -0.369 0.000 0.236 66 N C -1.194 174.442 175.510 0.209 0.000 1.154 66 N CA -0.168 53.031 53.050 0.249 0.000 0.866 66 N CB 1.580 40.225 38.487 0.263 0.000 1.093 66 N HN -0.102 nan 8.380 nan 0.000 0.515 67 V N 0.938 120.973 119.914 0.201 0.000 2.588 67 V HA 0.310 4.208 4.120 -0.369 0.000 0.304 67 V C 0.292 176.475 176.094 0.149 0.000 1.042 67 V CA -1.095 61.329 62.300 0.207 0.000 0.877 67 V CB 2.186 34.129 31.823 0.198 0.000 0.996 67 V HN -0.179 nan 8.190 nan 0.000 0.425 68 V N 4.049 124.078 119.914 0.192 0.000 2.509 68 V HA 0.028 3.927 4.120 -0.369 0.000 0.297 68 V C 0.628 176.761 176.094 0.065 0.000 1.014 68 V CA 0.143 62.520 62.300 0.129 0.000 1.127 68 V CB 0.294 32.221 31.823 0.173 0.000 0.925 68 V HN 0.820 nan 8.190 nan 0.000 0.480 69 K N 4.229 124.600 120.400 -0.049 0.000 2.270 69 K HA 0.337 4.435 4.320 -0.369 0.000 0.276 69 K C -0.595 175.823 176.600 -0.304 0.000 1.023 69 K CA -0.237 55.940 56.287 -0.185 0.000 0.955 69 K CB 0.555 32.883 32.500 -0.286 0.000 0.975 69 K HN 0.574 nan 8.250 nan 0.000 0.471 70 F N 4.345 124.077 119.950 -0.364 0.000 2.444 70 F HA 0.267 4.598 4.527 -0.327 0.000 0.342 70 F C -0.529 175.123 175.800 -0.247 0.000 1.121 70 F CA -0.491 57.347 58.000 -0.269 0.000 0.997 70 F CB 0.696 39.634 39.000 -0.104 0.000 1.130 70 F HN 0.606 nan 8.300 nan 0.000 0.454 71 Y N 4.045 124.054 120.300 -0.485 0.000 2.396 71 Y HA 0.572 4.891 4.550 -0.385 0.000 0.292 71 Y C 1.354 176.887 175.900 -0.612 0.000 1.128 71 Y CA 0.161 58.048 58.100 -0.355 0.000 1.194 71 Y CB -0.082 38.301 38.460 -0.128 0.000 1.124 71 Y HN 0.738 nan 8.280 nan 0.000 0.543 72 G N -1.206 107.059 108.800 -0.893 0.000 2.320 72 G HA2 0.392 4.130 3.960 -0.369 0.000 0.296 72 G HA3 0.392 4.130 3.960 -0.369 0.000 0.296 72 G C -2.080 172.630 174.900 -0.316 0.000 1.306 72 G CA -0.945 43.781 45.100 -0.624 0.000 0.836 72 G HN 0.347 nan 8.290 nan 0.000 0.517 73 H N -1.354 117.630 119.070 -0.143 0.000 2.658 73 H HA 0.804 5.166 4.556 -0.323 0.000 0.337 73 H C -0.321 174.976 175.328 -0.052 0.000 1.009 73 H CA -1.007 55.056 56.048 0.024 0.000 1.231 73 H CB 1.743 31.636 29.762 0.219 0.000 1.508 73 H HN 0.380 nan 8.280 nan 0.000 0.517 74 R N 2.599 123.093 120.500 -0.010 0.000 2.221 74 R HA 0.203 4.322 4.340 -0.369 0.000 0.327 74 R C 1.078 177.453 176.300 0.126 0.000 1.033 74 R CA -0.711 55.406 56.100 0.028 0.000 0.887 74 R CB 0.896 31.242 30.300 0.078 0.000 1.057 74 R HN 0.750 nan 8.270 nan 0.000 0.455 75 R N 2.169 122.690 120.500 0.036 0.000 2.093 75 R HA -0.093 4.025 4.340 -0.369 0.000 0.224 75 R C 0.306 176.598 176.300 -0.015 0.000 1.101 75 R CA 0.396 56.511 56.100 0.026 0.000 0.979 75 R CB -0.346 29.963 30.300 0.016 0.000 0.877 75 R HN 0.675 nan 8.270 nan 0.000 0.441 76 E N 0.740 120.948 120.200 0.012 0.000 2.282 76 E HA -0.297 3.831 4.350 -0.369 0.000 0.228 76 E C 0.751 177.341 176.600 -0.018 0.000 1.314 76 E CA 0.862 57.270 56.400 0.014 0.000 0.716 76 E CB -1.268 28.465 29.700 0.055 0.000 1.167 76 E HN 0.677 nan 8.360 nan 0.000 0.372 77 G N -0.776 108.017 108.800 -0.013 0.000 5.347 77 G HA2 -0.484 3.254 3.960 -0.369 0.000 0.299 77 G HA3 -0.484 3.254 3.960 -0.369 0.000 0.299 77 G C 0.866 175.752 174.900 -0.024 0.000 1.492 77 G CA 0.369 45.462 45.100 -0.011 0.000 0.991 77 G HN 0.353 nan 8.290 nan 0.000 0.749 78 N N 0.351 119.027 118.700 -0.039 0.000 2.646 78 N HA 0.298 4.816 4.740 -0.369 0.000 0.214 78 N C 1.122 176.578 175.510 -0.090 0.000 1.042 78 N CA 0.239 53.261 53.050 -0.047 0.000 0.925 78 N CB 0.070 38.539 38.487 -0.030 0.000 1.383 78 N HN 0.510 nan 8.380 nan 0.000 0.439 79 I N 2.908 123.392 120.570 -0.143 0.000 3.022 79 I HA -0.147 3.802 4.170 -0.369 0.000 0.290 79 I C 0.106 175.982 176.117 -0.401 0.000 1.212 79 I CA 0.542 61.665 61.300 -0.295 0.000 1.377 79 I CB 0.134 37.901 38.000 -0.387 0.000 1.417 79 I HN 0.144 nan 8.210 nan 0.000 0.540 80 Q N 6.533 126.176 119.800 -0.262 0.000 2.279 80 Q HA 0.259 4.377 4.340 -0.369 0.000 0.256 80 Q C -1.205 174.696 176.000 -0.165 0.000 0.937 80 Q CA -0.262 55.448 55.803 -0.155 0.000 0.933 80 Q CB 1.471 30.195 28.738 -0.022 0.000 1.189 80 Q HN 0.329 nan 8.270 nan 0.000 0.417 81 Y N 2.506 122.904 120.300 0.164 0.000 2.331 81 Y HA 0.417 4.733 4.550 -0.391 0.000 0.338 81 Y C 0.139 176.223 175.900 0.307 0.000 0.992 81 Y CA -0.628 57.605 58.100 0.221 0.000 1.121 81 Y CB 1.084 39.727 38.460 0.304 0.000 1.184 81 Y HN 0.310 nan 8.280 nan 0.000 0.469 82 L N 4.022 125.503 121.223 0.431 0.000 2.341 82 L HA 0.475 4.593 4.340 -0.369 0.000 0.278 82 L C -1.194 175.876 176.870 0.333 0.000 1.005 82 L CA -0.744 54.347 54.840 0.419 0.000 0.818 82 L CB 1.562 43.834 42.059 0.354 0.000 1.259 82 L HN 0.465 nan 8.230 nan 0.000 0.418 83 F N 4.025 123.954 119.950 -0.035 0.000 2.308 83 F HA 0.557 5.053 4.527 -0.051 0.000 0.370 83 F C -0.097 175.692 175.800 -0.018 0.000 1.100 83 F CA -0.200 57.745 58.000 -0.091 0.000 1.108 83 F CB 0.975 39.855 39.000 -0.199 0.000 1.293 83 F HN 0.206 nan 8.300 nan 0.000 0.478 84 L N 1.766 123.052 121.223 0.106 0.000 2.309 84 L HA 0.437 4.555 4.340 -0.369 0.000 0.261 84 L C 0.015 176.969 176.870 0.140 0.000 1.021 84 L CA -1.234 53.635 54.840 0.050 0.000 0.823 84 L CB 1.936 44.060 42.059 0.108 0.000 1.366 84 L HN 0.358 nan 8.230 nan 0.000 0.423 85 E N 0.932 121.139 120.200 0.011 0.000 2.417 85 E HA -0.081 4.047 4.350 -0.369 0.000 0.261 85 E C -1.458 175.287 176.600 0.242 0.000 1.000 85 E CA -0.171 56.340 56.400 0.184 0.000 0.919 85 E CB 0.528 30.262 29.700 0.057 0.000 0.955 85 E HN 0.363 nan 8.360 nan 0.000 0.455 86 Y N 4.876 125.264 120.300 0.147 0.000 2.359 86 Y HA 0.233 4.561 4.550 -0.370 0.000 0.334 86 Y C -0.844 175.106 175.900 0.084 0.000 1.058 86 Y CA -1.270 56.886 58.100 0.095 0.000 1.244 86 Y CB 0.618 39.133 38.460 0.091 0.000 1.187 86 Y HN 0.504 nan 8.280 nan 0.000 0.510 87 C N 5.685 124.646 119.300 -0.566 0.000 2.335 87 C HA 0.229 4.467 4.460 -0.369 0.000 0.318 87 C C 1.328 175.835 174.990 -0.806 0.000 1.150 87 C CA -0.194 58.525 59.018 -0.498 0.000 1.466 87 C CB -0.400 27.226 27.740 -0.191 0.000 2.024 87 C HN 0.960 nan 8.230 nan 0.000 0.429 88 S N 1.635 116.872 115.700 -0.773 0.000 2.489 88 S HA -0.028 4.221 4.470 -0.369 0.000 0.228 88 S C 1.783 176.263 174.600 -0.201 0.000 0.995 88 S CA 1.115 58.988 58.200 -0.545 0.000 0.934 88 S CB -0.234 62.844 63.200 -0.204 0.000 0.771 88 S HN 0.922 nan 8.310 nan 0.000 0.522 89 G N 1.284 109.987 108.800 -0.162 0.000 2.498 89 G HA2 0.354 4.092 3.960 -0.369 0.000 0.219 89 G HA3 0.354 4.092 3.960 -0.369 0.000 0.219 89 G C 1.044 175.906 174.900 -0.064 0.000 1.119 89 G CA 0.277 45.332 45.100 -0.076 0.000 0.766 89 G HN 1.240 nan 8.290 nan 0.000 0.552 90 G N 0.060 108.807 108.800 -0.088 0.000 2.645 90 G HA2 -0.211 3.528 3.960 -0.369 0.000 0.239 90 G HA3 -0.211 3.528 3.960 -0.369 0.000 0.239 90 G C -0.236 174.638 174.900 -0.043 0.000 1.331 90 G CA -0.080 44.997 45.100 -0.039 0.000 0.890 90 G HN 0.655 nan 8.290 nan 0.000 0.572 91 E N 0.235 120.429 120.200 -0.010 0.000 2.227 91 E HA 0.452 4.581 4.350 -0.369 0.000 0.282 91 E C 1.292 177.882 176.600 -0.018 0.000 1.015 91 E CA -0.732 55.662 56.400 -0.009 0.000 0.823 91 E CB 1.893 31.618 29.700 0.042 0.000 1.081 91 E HN 0.515 nan 8.360 nan 0.000 0.396 92 L N 3.114 124.273 121.223 -0.108 0.000 2.171 92 L HA -0.278 3.841 4.340 -0.369 0.000 0.216 92 L C 1.760 178.601 176.870 -0.049 0.000 1.084 92 L CA 1.769 56.501 54.840 -0.181 0.000 0.771 92 L CB -0.733 41.179 42.059 -0.245 0.000 0.890 92 L HN 0.775 nan 8.230 nan 0.000 0.437 93 F N 0.273 120.163 119.950 -0.100 0.000 2.154 93 F HA -0.285 4.020 4.527 -0.369 0.000 0.301 93 F C 2.104 177.877 175.800 -0.045 0.000 1.087 93 F CA 2.168 60.132 58.000 -0.059 0.000 1.274 93 F CB -0.223 38.749 39.000 -0.047 0.000 1.009 93 F HN 0.248 nan 8.300 nan 0.000 0.485 94 D N -0.379 120.065 120.400 0.074 0.000 2.347 94 D HA -0.013 4.405 4.640 -0.369 0.000 0.213 94 D C 1.574 177.845 176.300 -0.048 0.000 0.985 94 D CA 0.455 54.466 54.000 0.018 0.000 0.879 94 D CB -0.126 40.727 40.800 0.087 0.000 0.919 94 D HN 0.381 nan 8.370 nan 0.000 0.526 95 R N 0.416 120.878 120.500 -0.063 0.000 2.388 95 R HA 0.262 4.381 4.340 -0.369 0.000 0.247 95 R C 0.312 176.579 176.300 -0.056 0.000 0.931 95 R CA -0.047 56.035 56.100 -0.030 0.000 1.082 95 R CB 0.794 31.102 30.300 0.012 0.000 1.135 95 R HN 0.158 nan 8.270 nan 0.000 0.525 96 I N 1.510 121.990 120.570 -0.150 0.000 2.330 96 I HA 0.171 4.120 4.170 -0.369 0.000 0.286 96 I C -0.129 175.871 176.117 -0.194 0.000 1.025 96 I CA -0.670 60.526 61.300 -0.173 0.000 1.197 96 I CB 1.467 39.310 38.000 -0.262 0.000 1.358 96 I HN -0.201 nan 8.210 nan 0.000 0.467 97 E N 8.168 128.293 120.200 -0.126 0.000 2.289 97 E HA 0.254 4.383 4.350 -0.369 0.000 0.278 97 E C -2.349 174.170 176.600 -0.135 0.000 1.032 97 E CA -1.545 54.785 56.400 -0.116 0.000 0.854 97 E CB 0.793 30.450 29.700 -0.072 0.000 1.046 97 E HN 0.246 nan 8.360 nan 0.000 0.409 98 P HA -0.078 nan 4.420 nan 0.000 0.263 98 P C -0.375 176.858 177.300 -0.112 0.000 1.175 98 P CA 0.787 63.807 63.100 -0.134 0.000 0.761 98 P CB 0.395 32.034 31.700 -0.102 0.000 0.794 99 D N 1.601 121.925 120.400 -0.126 0.000 2.978 99 D HA -0.180 4.238 4.640 -0.369 0.000 0.205 99 D C 0.544 176.776 176.300 -0.114 0.000 1.093 99 D CA 1.312 55.240 54.000 -0.119 0.000 1.006 99 D CB -0.807 39.938 40.800 -0.092 0.000 1.116 99 D HN 0.197 nan 8.370 nan 0.000 0.419 100 I N -2.621 117.882 120.570 -0.111 0.000 3.878 100 I HA 0.447 4.395 4.170 -0.369 0.000 0.273 100 I C 2.169 178.226 176.117 -0.099 0.000 1.165 100 I CA 1.402 62.646 61.300 -0.094 0.000 1.360 100 I CB -0.311 37.646 38.000 -0.071 0.000 1.539 100 I HN 0.326 nan 8.210 nan 0.000 0.447 101 G N 2.908 111.646 108.800 -0.103 0.000 2.964 101 G HA2 -0.142 3.596 3.960 -0.369 0.000 0.229 101 G HA3 -0.142 3.596 3.960 -0.369 0.000 0.229 101 G C -0.129 174.739 174.900 -0.053 0.000 1.395 101 G CA 0.194 45.238 45.100 -0.094 0.000 1.060 101 G HN 0.439 nan 8.290 nan 0.000 0.568 102 M N -1.830 117.756 119.600 -0.025 0.000 2.790 102 M HA 0.640 4.899 4.480 -0.369 0.000 0.272 102 M C -3.276 173.028 176.300 0.006 0.000 1.168 102 M CA -1.495 53.809 55.300 0.007 0.000 0.829 102 M CB 1.196 33.833 32.600 0.060 0.000 1.675 102 M HN 0.341 nan 8.290 nan 0.000 0.505 103 P HA 0.070 nan 4.420 nan 0.000 0.262 103 P C 0.111 177.422 177.300 0.019 0.000 1.182 103 P CA 0.392 63.494 63.100 0.004 0.000 0.761 103 P CB 0.562 32.256 31.700 -0.009 0.000 0.795 104 E N 4.685 124.909 120.200 0.041 0.000 2.108 104 E HA -0.250 3.879 4.350 -0.369 0.000 0.203 104 E C -0.782 175.884 176.600 0.109 0.000 1.022 104 E CA 2.025 58.491 56.400 0.109 0.000 0.823 104 E CB -0.933 28.860 29.700 0.155 0.000 0.744 104 E HN 0.465 nan 8.360 nan 0.000 0.456 105 P HA -0.097 nan 4.420 nan 0.000 0.217 105 P C 0.428 177.637 177.300 -0.152 0.000 1.150 105 P CA 1.454 64.512 63.100 -0.070 0.000 0.832 105 P CB 0.021 31.681 31.700 -0.066 0.000 0.787 106 D N -0.489 119.819 120.400 -0.153 0.000 2.097 106 D HA -0.142 4.277 4.640 -0.369 0.000 0.195 106 D C 2.062 178.148 176.300 -0.357 0.000 0.989 106 D CA 1.648 55.451 54.000 -0.327 0.000 0.827 106 D CB -0.974 39.711 40.800 -0.191 0.000 0.966 106 D HN 0.022 nan 8.370 nan 0.000 0.456 107 A N 0.572 123.365 122.820 -0.046 0.000 1.865 107 A HA -0.276 3.822 4.320 -0.369 0.000 0.217 107 A C 2.125 179.786 177.584 0.128 0.000 1.191 107 A CA 1.926 54.042 52.037 0.133 0.000 0.623 107 A CB -0.809 18.292 19.000 0.169 0.000 0.826 107 A HN 0.252 nan 8.150 nan 0.000 0.444 108 Q N -0.735 119.082 119.800 0.027 0.000 2.124 108 Q HA -0.221 3.897 4.340 -0.369 0.000 0.202 108 Q C 2.376 178.025 176.000 -0.585 0.000 0.977 108 Q CA 1.709 57.318 55.803 -0.323 0.000 0.850 108 Q CB -0.152 28.213 28.738 -0.621 0.000 0.901 108 Q HN 0.688 nan 8.270 nan 0.000 0.429 109 R N -0.684 119.565 120.500 -0.419 0.000 2.073 109 R HA -0.148 3.970 4.340 -0.369 0.000 0.234 109 R C 1.988 178.202 176.300 -0.143 0.000 1.134 109 R CA 1.593 57.496 56.100 -0.328 0.000 0.952 109 R CB -0.199 29.898 30.300 -0.339 0.000 0.850 109 R HN 0.222 nan 8.270 nan 0.000 0.433 110 F N -0.352 119.604 119.950 0.010 0.000 2.234 110 F HA -0.086 4.220 4.527 -0.369 0.000 0.299 110 F C 1.997 177.864 175.800 0.112 0.000 1.087 110 F CA 0.610 58.646 58.000 0.061 0.000 1.340 110 F CB -0.806 38.237 39.000 0.072 0.000 1.031 110 F HN 0.013 nan 8.300 nan 0.000 0.500 111 F N 0.579 120.627 119.950 0.164 0.000 2.134 111 F HA -0.211 4.095 4.527 -0.368 0.000 0.299 111 F C 2.571 178.488 175.800 0.195 0.000 1.097 111 F CA 1.840 59.940 58.000 0.166 0.000 1.264 111 F CB -0.797 38.331 39.000 0.213 0.000 1.001 111 F HN 0.076 nan 8.300 nan 0.000 0.479 112 H N -1.002 118.160 119.070 0.153 0.000 2.387 112 H HA -0.193 4.141 4.556 -0.370 0.000 0.299 112 H C 2.076 177.431 175.328 0.046 0.000 1.099 112 H CA 1.564 57.633 56.048 0.036 0.000 1.315 112 H CB -0.188 29.504 29.762 -0.116 0.000 1.380 112 H HN 0.409 nan 8.280 nan 0.000 0.513 113 Q N -0.053 119.854 119.800 0.178 0.000 2.245 113 Q HA -0.070 4.048 4.340 -0.369 0.000 0.201 113 Q C 2.058 178.110 176.000 0.086 0.000 0.955 113 Q CA 0.513 56.407 55.803 0.150 0.000 0.870 113 Q CB 0.142 28.987 28.738 0.177 0.000 0.945 113 Q HN 0.313 nan 8.270 nan 0.000 0.461 114 L N 0.099 121.337 121.223 0.024 0.000 2.023 114 L HA -0.125 3.993 4.340 -0.369 0.000 0.205 114 L C 1.998 178.786 176.870 -0.136 0.000 1.073 114 L CA 1.645 56.449 54.840 -0.060 0.000 0.745 114 L CB -0.434 41.574 42.059 -0.084 0.000 0.900 114 L HN 0.178 nan 8.230 nan 0.000 0.435 115 M N -0.036 119.422 119.600 -0.237 0.000 2.089 115 M HA -0.259 4.000 4.480 -0.369 0.000 0.257 115 M C 2.425 178.683 176.300 -0.070 0.000 1.071 115 M CA 2.098 57.285 55.300 -0.188 0.000 1.096 115 M CB -1.944 30.576 32.600 -0.134 0.000 1.330 115 M HN 0.477 nan 8.290 nan 0.000 0.403 116 A N 0.044 122.875 122.820 0.017 0.000 1.865 116 A HA -0.049 4.050 4.320 -0.369 0.000 0.217 116 A C 2.477 180.023 177.584 -0.064 0.000 1.191 116 A CA 2.217 54.290 52.037 0.060 0.000 0.623 116 A CB -1.504 17.603 19.000 0.178 0.000 0.826 116 A HN 0.538 nan 8.150 nan 0.000 0.444 117 G N -0.906 107.852 108.800 -0.070 0.000 2.408 117 G HA2 -0.043 3.695 3.960 -0.369 0.000 0.217 117 G HA3 -0.043 3.695 3.960 -0.369 0.000 0.217 117 G C 1.475 176.318 174.900 -0.095 0.000 1.150 117 G CA 1.204 46.212 45.100 -0.154 0.000 0.776 117 G HN 0.329 nan 8.290 nan 0.000 0.542 118 V N 0.507 120.343 119.914 -0.130 0.000 2.323 118 V HA -0.139 3.760 4.120 -0.369 0.000 0.244 118 V C 2.990 178.892 176.094 -0.322 0.000 1.041 118 V CA 1.256 63.408 62.300 -0.246 0.000 1.025 118 V CB -0.378 31.268 31.823 -0.294 0.000 0.656 118 V HN 0.226 nan 8.190 nan 0.000 0.451 119 V N -0.406 119.393 119.914 -0.191 0.000 2.324 119 V HA -0.351 3.547 4.120 -0.369 0.000 0.250 119 V C 2.268 178.334 176.094 -0.048 0.000 1.060 119 V CA 2.771 65.018 62.300 -0.089 0.000 1.042 119 V CB -0.832 30.984 31.823 -0.013 0.000 0.650 119 V HN 0.711 nan 8.190 nan 0.000 0.450 120 Y N 0.358 120.543 120.300 -0.191 0.000 2.181 120 Y HA -0.199 4.128 4.550 -0.371 0.000 0.288 120 Y C 2.121 177.989 175.900 -0.053 0.000 1.146 120 Y CA 1.724 59.715 58.100 -0.183 0.000 1.164 120 Y CB -0.185 37.965 38.460 -0.517 0.000 0.982 120 Y HN 0.183 nan 8.280 nan 0.000 0.515 121 L N -1.053 120.114 121.223 -0.093 0.000 2.044 121 L HA -0.179 3.940 4.340 -0.369 0.000 0.205 121 L C 2.416 179.380 176.870 0.157 0.000 1.075 121 L CA 1.553 56.390 54.840 -0.005 0.000 0.747 121 L CB -0.938 41.268 42.059 0.245 0.000 0.903 121 L HN 0.286 nan 8.230 nan 0.000 0.435 122 H N -0.371 118.782 119.070 0.139 0.000 2.387 122 H HA -0.108 4.226 4.556 -0.370 0.000 0.299 122 H C 2.292 177.725 175.328 0.175 0.000 1.090 122 H CA 0.585 56.833 56.048 0.333 0.000 1.332 122 H CB -0.105 29.817 29.762 0.266 0.000 1.386 122 H HN 0.420 nan 8.280 nan 0.000 0.516 123 G N 1.323 110.193 108.800 0.118 0.000 2.471 123 G HA2 -0.152 3.586 3.960 -0.369 0.000 0.219 123 G HA3 -0.152 3.586 3.960 -0.369 0.000 0.219 123 G C 1.469 176.291 174.900 -0.129 0.000 1.125 123 G CA 0.826 45.925 45.100 -0.001 0.000 0.775 123 G HN 0.561 nan 8.290 nan 0.000 0.548 124 I N -3.363 117.072 120.570 -0.226 0.000 3.904 124 I HA 0.551 4.500 4.170 -0.369 0.000 0.333 124 I C 1.290 177.263 176.117 -0.240 0.000 1.361 124 I CA 0.193 61.341 61.300 -0.254 0.000 1.116 124 I CB 0.228 38.020 38.000 -0.346 0.000 1.028 124 I HN 0.077 nan 8.210 nan 0.000 0.398 125 G N 2.656 111.279 108.800 -0.295 0.000 2.137 125 G HA2 -0.291 3.447 3.960 -0.369 0.000 0.237 125 G HA3 -0.291 3.447 3.960 -0.369 0.000 0.237 125 G C -0.057 174.544 174.900 -0.500 0.000 1.002 125 G CA 0.385 45.025 45.100 -0.767 0.000 0.702 125 G HN 0.722 nan 8.290 nan 0.000 0.515 126 I N -0.320 120.275 120.570 0.042 0.000 2.460 126 I HA 0.856 4.805 4.170 -0.369 0.000 0.298 126 I C -0.013 176.463 176.117 0.597 0.000 0.989 126 I CA -0.464 61.004 61.300 0.280 0.000 1.173 126 I CB 2.371 40.462 38.000 0.150 0.000 1.338 126 I HN 0.105 nan 8.210 nan 0.000 0.456 127 T N 4.489 119.351 114.554 0.513 0.000 2.797 127 T HA 0.279 4.408 4.350 -0.369 0.000 0.279 127 T C 0.534 175.429 174.700 0.325 0.000 0.991 127 T CA -0.238 62.088 62.100 0.378 0.000 0.979 127 T CB 0.532 69.494 68.868 0.157 0.000 0.943 127 T HN 0.808 nan 8.240 nan 0.000 0.444 128 H N 4.865 124.069 119.070 0.223 0.000 2.384 128 H HA 0.148 4.482 4.556 -0.370 0.000 0.300 128 H C 1.326 176.682 175.328 0.046 0.000 1.057 128 H CA 1.663 57.774 56.048 0.105 0.000 1.370 128 H CB 0.209 29.971 29.762 -0.001 0.000 1.417 128 H HN 0.845 nan 8.280 nan 0.000 0.527 129 R N -0.665 120.003 120.500 0.280 0.000 3.785 129 R HA -0.174 3.944 4.340 -0.369 0.000 0.476 129 R C -0.461 175.949 176.300 0.184 0.000 0.905 129 R CA 1.320 57.528 56.100 0.180 0.000 1.412 129 R CB -1.667 28.692 30.300 0.099 0.000 2.077 129 R HN 0.337 nan 8.270 nan 0.000 0.504 130 D N 0.472 121.074 120.400 0.335 0.000 2.952 130 D HA 0.323 4.741 4.640 -0.369 0.000 0.373 130 D C -0.481 175.901 176.300 0.136 0.000 1.360 130 D CA -0.251 53.876 54.000 0.213 0.000 0.788 130 D CB 0.241 41.111 40.800 0.117 0.000 1.192 130 D HN 0.139 nan 8.370 nan 0.000 0.462 131 I N 2.043 122.619 120.570 0.010 0.000 2.471 131 I HA 0.182 4.130 4.170 -0.369 0.000 0.286 131 I C 0.430 176.400 176.117 -0.246 0.000 1.079 131 I CA 0.481 61.646 61.300 -0.225 0.000 1.398 131 I CB 0.335 38.236 38.000 -0.164 0.000 1.403 131 I HN 0.075 nan 8.210 nan 0.000 0.530 132 K N 4.939 125.145 120.400 -0.324 0.000 2.658 132 K HA 0.411 4.509 4.320 -0.369 0.000 0.293 132 K C -2.897 173.566 176.600 -0.229 0.000 1.026 132 K CA -1.329 54.657 56.287 -0.503 0.000 0.871 132 K CB 0.984 32.847 32.500 -1.063 0.000 1.524 132 K HN -0.083 nan 8.250 nan 0.000 0.400 133 P HA -0.124 nan 4.420 nan 0.000 0.218 133 P C 0.207 177.541 177.300 0.056 0.000 1.149 133 P CA 1.250 64.378 63.100 0.047 0.000 0.817 133 P CB 0.143 31.954 31.700 0.186 0.000 0.785 134 E N -0.759 119.450 120.200 0.015 0.000 2.204 134 E HA -0.130 3.998 4.350 -0.369 0.000 0.195 134 E C 1.144 177.698 176.600 -0.077 0.000 0.990 134 E CA 0.926 57.276 56.400 -0.083 0.000 0.821 134 E CB -0.741 28.829 29.700 -0.217 0.000 0.750 134 E HN 0.250 nan 8.360 nan 0.000 0.477 135 N N 0.029 118.670 118.700 -0.099 0.000 2.268 135 N HA 0.118 4.636 4.740 -0.369 0.000 0.204 135 N C -0.726 174.722 175.510 -0.103 0.000 1.124 135 N CA 0.189 53.188 53.050 -0.085 0.000 0.838 135 N CB 0.542 38.978 38.487 -0.085 0.000 0.994 135 N HN 0.124 nan 8.380 nan 0.000 0.489 136 L N 1.437 122.603 121.223 -0.095 0.000 2.318 136 L HA 0.459 4.577 4.340 -0.369 0.000 0.277 136 L C -0.362 176.446 176.870 -0.102 0.000 1.008 136 L CA -0.302 54.475 54.840 -0.105 0.000 0.846 136 L CB 1.586 43.570 42.059 -0.124 0.000 1.220 136 L HN -0.229 nan 8.230 nan 0.000 0.423 137 L N 3.645 124.822 121.223 -0.076 0.000 2.352 137 L HA 0.595 4.714 4.340 -0.369 0.000 0.269 137 L C -0.866 175.954 176.870 -0.084 0.000 1.034 137 L CA -0.997 53.801 54.840 -0.070 0.000 0.806 137 L CB 2.130 44.168 42.059 -0.035 0.000 1.244 137 L HN 0.325 nan 8.230 nan 0.000 0.447 138 L N 1.488 122.655 121.223 -0.092 0.000 2.410 138 L HA 0.356 4.474 4.340 -0.369 0.000 0.270 138 L C -0.266 176.562 176.870 -0.070 0.000 0.983 138 L CA -0.539 54.257 54.840 -0.074 0.000 0.822 138 L CB 1.580 43.578 42.059 -0.101 0.000 1.285 138 L HN 0.589 nan 8.230 nan 0.000 0.409 139 D N 2.048 122.427 120.400 -0.035 0.000 2.453 139 D HA 0.121 4.539 4.640 -0.369 0.000 0.282 139 D C 0.947 177.226 176.300 -0.034 0.000 1.222 139 D CA -0.141 53.824 54.000 -0.058 0.000 1.079 139 D CB 0.406 41.193 40.800 -0.022 0.000 1.128 139 D HN 0.521 nan 8.370 nan 0.000 0.568 140 E N 0.322 120.507 120.200 -0.024 0.000 2.106 140 E HA -0.228 3.900 4.350 -0.369 0.000 0.192 140 E C 1.715 178.328 176.600 0.022 0.000 0.984 140 E CA 0.970 57.371 56.400 0.000 0.000 0.806 140 E CB -0.476 29.233 29.700 0.014 0.000 0.750 140 E HN 0.480 nan 8.360 nan 0.000 0.458 141 R N 0.450 120.967 120.500 0.029 0.000 2.323 141 R HA -0.030 4.088 4.340 -0.369 0.000 0.198 141 R C -0.135 176.203 176.300 0.064 0.000 0.988 141 R CA 0.702 56.825 56.100 0.038 0.000 1.041 141 R CB -0.009 30.310 30.300 0.033 0.000 0.926 141 R HN 0.080 nan 8.270 nan 0.000 0.476 142 D N -0.649 119.799 120.400 0.081 0.000 3.091 142 D HA -0.141 4.277 4.640 -0.369 0.000 0.216 142 D C -1.128 175.309 176.300 0.228 0.000 1.129 142 D CA 0.755 54.853 54.000 0.164 0.000 0.913 142 D CB -1.553 39.361 40.800 0.190 0.000 1.101 142 D HN 0.339 nan 8.370 nan 0.000 0.426 143 N N 0.560 119.340 118.700 0.133 0.000 2.475 143 N HA 0.265 4.783 4.740 -0.369 0.000 0.267 143 N C 0.297 175.878 175.510 0.119 0.000 1.169 143 N CA -0.326 52.806 53.050 0.135 0.000 0.947 143 N CB 0.891 39.427 38.487 0.081 0.000 1.061 143 N HN 0.247 nan 8.380 nan 0.000 0.466 144 L N 2.568 123.889 121.223 0.163 0.000 2.490 144 L HA 0.096 4.214 4.340 -0.369 0.000 0.274 144 L C -0.406 176.499 176.870 0.058 0.000 1.201 144 L CA 0.310 55.194 54.840 0.073 0.000 0.869 144 L CB 0.205 42.327 42.059 0.104 0.000 1.123 144 L HN 0.463 nan 8.230 nan 0.000 0.484 145 K N 6.726 127.139 120.400 0.022 0.000 2.471 145 K HA 0.404 4.503 4.320 -0.369 0.000 0.252 145 K C -0.877 175.743 176.600 0.034 0.000 0.938 145 K CA -0.676 55.644 56.287 0.054 0.000 0.796 145 K CB 2.038 34.575 32.500 0.062 0.000 1.161 145 K HN 0.523 nan 8.250 nan 0.000 0.425 146 I N 1.812 122.416 120.570 0.058 0.000 2.668 146 I HA -0.053 3.895 4.170 -0.369 0.000 0.285 146 I C 0.790 176.962 176.117 0.092 0.000 1.168 146 I CA 0.571 61.880 61.300 0.016 0.000 1.424 146 I CB 0.508 38.525 38.000 0.028 0.000 1.377 146 I HN 0.523 nan 8.210 nan 0.000 0.560 147 S N 5.018 120.706 115.700 -0.019 0.000 2.570 147 S HA 0.496 4.744 4.470 -0.369 0.000 0.286 147 S C -0.911 173.641 174.600 -0.080 0.000 1.099 147 S CA -0.491 57.733 58.200 0.041 0.000 0.913 147 S CB 1.347 64.575 63.200 0.048 0.000 1.085 147 S HN 0.775 nan 8.310 nan 0.000 0.480 148 D N 1.399 121.756 120.400 -0.072 0.000 4.535 148 D HA -0.151 4.267 4.640 -0.369 0.000 0.236 148 D C -0.807 175.174 176.300 -0.532 0.000 1.142 148 D CA 0.390 54.306 54.000 -0.140 0.000 1.102 148 D CB -1.398 39.365 40.800 -0.062 0.000 0.703 148 D HN 0.463 nan 8.370 nan 0.000 0.331 149 F N 1.496 121.359 119.950 -0.144 0.000 2.639 149 F HA 0.363 4.668 4.527 -0.369 0.000 0.300 149 F C 2.294 177.965 175.800 -0.214 0.000 1.109 149 F CA 0.152 58.022 58.000 -0.216 0.000 1.335 149 F CB 0.554 39.478 39.000 -0.125 0.000 1.014 149 F HN 0.422 nan 8.300 nan 0.000 0.537 150 G N 0.623 109.337 108.800 -0.142 0.000 2.505 150 G HA2 -0.227 3.511 3.960 -0.369 0.000 0.220 150 G HA3 -0.227 3.511 3.960 -0.369 0.000 0.220 150 G C 1.525 176.343 174.900 -0.136 0.000 1.145 150 G CA 0.831 45.820 45.100 -0.184 0.000 0.761 150 G HN 0.366 nan 8.290 nan 0.000 0.571 151 L N 0.291 121.419 121.223 -0.159 0.000 2.585 151 L HA 0.359 4.477 4.340 -0.369 0.000 0.226 151 L C 1.715 178.536 176.870 -0.081 0.000 1.113 151 L CA -0.050 54.731 54.840 -0.099 0.000 0.876 151 L CB -0.254 41.758 42.059 -0.078 0.000 1.072 151 L HN 0.278 nan 8.230 nan 0.000 0.468 152 A N -0.046 122.713 122.820 -0.103 0.000 2.313 152 A HA 0.521 4.619 4.320 -0.369 0.000 0.261 152 A C 0.199 177.814 177.584 0.052 0.000 1.090 152 A CA 0.247 52.283 52.037 -0.002 0.000 0.807 152 A CB 1.078 20.146 19.000 0.112 0.000 1.055 152 A HN 0.135 nan 8.150 nan 0.000 0.492 153 T N -1.195 113.419 114.554 0.101 0.000 2.718 153 T HA 0.432 4.561 4.350 -0.369 0.000 0.306 153 T C -1.342 173.432 174.700 0.124 0.000 1.485 153 T CA -0.372 61.775 62.100 0.077 0.000 0.997 153 T CB 0.762 69.657 68.868 0.046 0.000 1.504 153 T HN 0.753 nan 8.240 nan 0.000 0.497 154 V N 3.793 123.747 119.914 0.067 0.000 2.530 154 V HA 0.428 4.327 4.120 -0.369 0.000 0.282 154 V C 0.572 176.718 176.094 0.088 0.000 1.048 154 V CA 0.177 62.501 62.300 0.039 0.000 0.997 154 V CB 0.589 32.403 31.823 -0.016 0.000 0.987 154 V HN 0.834 nan 8.190 nan 0.000 0.477 155 F N 2.673 122.635 119.950 0.020 0.000 2.817 155 F HA 0.542 4.847 4.527 -0.370 0.000 0.333 155 F C 0.478 176.289 175.800 0.018 0.000 1.085 155 F CA -0.532 57.468 58.000 -0.001 0.000 1.170 155 F CB 0.338 39.327 39.000 -0.018 0.000 1.066 155 F HN 0.322 nan 8.300 nan 0.000 0.564 156 R N 0.732 120.818 120.500 -0.689 0.000 2.575 156 R HA 0.452 4.570 4.340 -0.369 0.000 0.293 156 R C -2.440 173.761 176.300 -0.164 0.000 0.983 156 R CA -0.677 55.203 56.100 -0.367 0.000 0.887 156 R CB 2.005 32.009 30.300 -0.492 0.000 1.184 156 R HN 0.261 nan 8.270 nan 0.000 0.445 157 Y N 3.448 123.643 120.300 -0.174 0.000 2.433 157 Y HA 0.206 4.533 4.550 -0.371 0.000 0.337 157 Y C -0.298 175.548 175.900 -0.090 0.000 1.026 157 Y CA -0.480 57.543 58.100 -0.129 0.000 1.037 157 Y CB 1.643 40.042 38.460 -0.102 0.000 1.245 157 Y HN 0.965 nan 8.280 nan 0.000 0.443 158 N N 4.129 122.544 118.700 -0.476 0.000 2.708 158 N HA -0.356 4.162 4.740 -0.369 0.000 0.249 158 N C -0.140 175.291 175.510 -0.133 0.000 1.097 158 N CA 1.011 53.897 53.050 -0.273 0.000 0.710 158 N CB -0.809 37.609 38.487 -0.114 0.000 1.032 158 N HN 0.789 nan 8.380 nan 0.000 0.551 159 N N -1.221 117.396 118.700 -0.139 0.000 2.829 159 N HA -0.197 4.321 4.740 -0.369 0.000 0.250 159 N C -0.942 174.547 175.510 -0.034 0.000 1.090 159 N CA 1.055 54.055 53.050 -0.083 0.000 0.781 159 N CB -0.199 38.246 38.487 -0.070 0.000 1.124 159 N HN 0.373 nan 8.380 nan 0.000 0.559 160 R N 1.278 121.768 120.500 -0.017 0.000 2.480 160 R HA 0.415 4.534 4.340 -0.369 0.000 0.306 160 R C -0.797 175.521 176.300 0.030 0.000 0.958 160 R CA -0.641 55.468 56.100 0.016 0.000 0.861 160 R CB 1.021 31.335 30.300 0.024 0.000 1.171 160 R HN 0.320 nan 8.270 nan 0.000 0.445 161 E N 3.174 123.414 120.200 0.067 0.000 2.383 161 E HA 0.124 4.253 4.350 -0.369 0.000 0.264 161 E C -0.456 176.191 176.600 0.080 0.000 1.050 161 E CA -0.413 56.061 56.400 0.123 0.000 0.896 161 E CB 0.635 30.458 29.700 0.204 0.000 0.982 161 E HN 0.422 nan 8.360 nan 0.000 0.424 162 R N 4.399 124.949 120.500 0.084 0.000 2.514 162 R HA 0.367 4.485 4.340 -0.369 0.000 0.301 162 R C -0.426 175.854 176.300 -0.033 0.000 0.962 162 R CA -0.783 55.325 56.100 0.013 0.000 0.882 162 R CB 0.447 30.742 30.300 -0.010 0.000 1.143 162 R HN 0.421 nan 8.270 nan 0.000 0.452 163 L N 2.924 124.064 121.223 -0.139 0.000 2.461 163 L HA 0.247 4.365 4.340 -0.369 0.000 0.272 163 L C 0.551 177.240 176.870 -0.303 0.000 1.197 163 L CA -0.314 54.364 54.840 -0.269 0.000 0.836 163 L CB 0.185 42.053 42.059 -0.317 0.000 1.105 163 L HN 0.362 nan 8.230 nan 0.000 0.477 164 L N 2.509 123.441 121.223 -0.485 0.000 2.399 164 L HA 0.322 4.440 4.340 -0.369 0.000 0.265 164 L C 0.930 177.278 176.870 -0.871 0.000 1.089 164 L CA -0.322 54.172 54.840 -0.576 0.000 0.802 164 L CB 1.064 42.812 42.059 -0.518 0.000 1.180 164 L HN 0.804 nan 8.230 nan 0.000 0.454 165 N N 0.281 118.668 118.700 -0.521 0.000 2.218 165 N HA -0.022 4.497 4.740 -0.369 0.000 0.224 165 N C 0.297 175.768 175.510 -0.065 0.000 1.248 165 N CA -0.398 52.447 53.050 -0.341 0.000 0.875 165 N CB 0.726 39.103 38.487 -0.183 0.000 1.165 165 N HN 0.440 nan 8.380 nan 0.000 0.485 166 K N 1.757 122.133 120.400 -0.041 0.000 2.447 166 K HA 0.093 4.191 4.320 -0.369 0.000 0.281 166 K C -0.032 176.664 176.600 0.159 0.000 1.031 166 K CA -0.062 56.252 56.287 0.044 0.000 1.019 166 K CB 0.666 33.178 32.500 0.019 0.000 0.918 166 K HN 0.107 nan 8.250 nan 0.000 0.476 167 M N 5.514 125.197 119.600 0.138 0.000 2.251 167 M HA 0.077 4.336 4.480 -0.369 0.000 0.346 167 M C -0.039 176.311 176.300 0.083 0.000 1.499 167 M CA -0.260 55.113 55.300 0.122 0.000 1.128 167 M CB -0.245 32.394 32.600 0.064 0.000 1.809 167 M HN 0.823 nan 8.290 nan 0.000 0.464 168 C N 0.952 120.303 119.300 0.085 0.000 3.276 168 C HA 1.004 5.243 4.460 -0.369 0.000 0.370 168 C C 0.493 175.520 174.990 0.062 0.000 1.624 168 C CA 0.065 59.120 59.018 0.063 0.000 1.179 168 C CB 0.835 28.609 27.740 0.058 0.000 1.909 168 C HN 1.099 nan 8.230 nan 0.000 0.434 169 G N 0.299 109.136 108.800 0.062 0.000 2.481 169 G HA2 0.278 4.017 3.960 -0.369 0.000 0.230 169 G HA3 0.278 4.017 3.960 -0.369 0.000 0.230 169 G C -0.465 174.478 174.900 0.072 0.000 1.210 169 G CA 0.192 45.336 45.100 0.073 0.000 0.936 169 G HN 1.910 nan 8.290 nan 0.000 0.583 170 T N 1.227 115.845 114.554 0.108 0.000 3.186 170 T HA 0.445 4.574 4.350 -0.369 0.000 0.320 170 T C 1.174 176.003 174.700 0.215 0.000 0.955 170 T CA -0.343 61.846 62.100 0.147 0.000 1.030 170 T CB 1.466 70.417 68.868 0.138 0.000 1.013 170 T HN 0.648 nan 8.240 nan 0.000 0.454 171 L N 4.256 125.565 121.223 0.142 0.000 2.030 171 L HA -0.089 4.029 4.340 -0.369 0.000 0.222 171 L C -0.577 176.387 176.870 0.157 0.000 1.082 171 L CA 2.105 57.015 54.840 0.116 0.000 0.785 171 L CB -1.706 40.398 42.059 0.076 0.000 0.895 171 L HN 0.442 nan 8.230 nan 0.000 0.439 172 P HA -0.143 nan 4.420 nan 0.000 0.225 172 P C 1.020 178.278 177.300 -0.071 0.000 1.148 172 P CA 1.315 64.426 63.100 0.017 0.000 0.779 172 P CB -0.107 31.486 31.700 -0.178 0.000 0.780 173 Y N -2.144 118.269 120.300 0.188 0.000 2.457 173 Y HA 0.182 4.511 4.550 -0.368 0.000 0.263 173 Y C 1.176 177.281 175.900 0.343 0.000 1.164 173 Y CA -0.249 57.996 58.100 0.242 0.000 1.274 173 Y CB 0.174 38.724 38.460 0.150 0.000 1.097 173 Y HN -0.251 nan 8.280 nan 0.000 0.523 174 V N 1.087 121.195 119.914 0.324 0.000 2.567 174 V HA 0.651 4.549 4.120 -0.369 0.000 0.289 174 V C 0.265 176.181 176.094 -0.298 0.000 1.049 174 V CA -1.057 61.294 62.300 0.086 0.000 0.969 174 V CB 0.883 32.713 31.823 0.011 0.000 0.995 174 V HN 0.208 nan 8.190 nan 0.000 0.471 175 A N 8.285 130.754 122.820 -0.585 0.000 2.445 175 A HA 0.455 4.554 4.320 -0.369 0.000 0.242 175 A C -1.231 175.744 177.584 -1.016 0.000 1.075 175 A CA -0.797 50.443 52.037 -1.329 0.000 0.777 175 A CB 0.025 18.567 19.000 -0.763 0.000 1.013 175 A HN 0.768 nan 8.150 nan 0.000 0.493 176 P HA -0.179 nan 4.420 nan 0.000 0.220 176 P C 0.964 177.968 177.300 -0.494 0.000 1.148 176 P CA 1.375 64.037 63.100 -0.729 0.000 0.803 176 P CB 0.077 31.365 31.700 -0.686 0.000 0.782 177 E N 0.799 120.715 120.200 -0.474 0.000 2.265 177 E HA -0.151 3.977 4.350 -0.369 0.000 0.196 177 E C 1.824 178.110 176.600 -0.524 0.000 0.996 177 E CA 0.970 57.157 56.400 -0.355 0.000 0.832 177 E CB -1.099 28.453 29.700 -0.247 0.000 0.756 177 E HN 0.230 nan 8.360 nan 0.000 0.491 178 L N 0.019 120.786 121.223 -0.761 0.000 2.395 178 L HA 0.117 4.235 4.340 -0.369 0.000 0.218 178 L C 1.913 178.537 176.870 -0.410 0.000 1.130 178 L CA 1.123 55.391 54.840 -0.954 0.000 0.826 178 L CB -0.798 40.536 42.059 -1.209 0.000 0.941 178 L HN 0.052 nan 8.230 nan 0.000 0.451 179 L N -0.933 120.095 121.223 -0.326 0.000 2.375 179 L HA 0.096 4.215 4.340 -0.369 0.000 0.215 179 L C 2.107 178.894 176.870 -0.139 0.000 1.108 179 L CA 0.568 55.291 54.840 -0.195 0.000 0.830 179 L CB -0.328 41.617 42.059 -0.191 0.000 0.959 179 L HN 0.198 nan 8.230 nan 0.000 0.457 180 K N -0.471 119.839 120.400 -0.150 0.000 2.354 180 K HA 0.201 4.299 4.320 -0.369 0.000 0.194 180 K C 0.185 176.765 176.600 -0.034 0.000 1.045 180 K CA 0.073 56.311 56.287 -0.083 0.000 1.026 180 K CB 0.602 33.054 32.500 -0.080 0.000 0.866 180 K HN 0.098 nan 8.250 nan 0.000 0.530 181 R N 0.306 120.800 120.500 -0.009 0.000 2.740 181 R HA 0.286 4.404 4.340 -0.369 0.000 0.282 181 R C 0.371 176.756 176.300 0.141 0.000 0.969 181 R CA -0.547 55.593 56.100 0.066 0.000 0.918 181 R CB 1.555 31.912 30.300 0.095 0.000 1.175 181 R HN -0.023 nan 8.270 nan 0.000 0.464 182 R N 0.908 121.464 120.500 0.095 0.000 2.092 182 R HA -0.031 4.088 4.340 -0.369 0.000 0.231 182 R C -0.150 176.186 176.300 0.060 0.000 1.119 182 R CA 1.485 57.627 56.100 0.070 0.000 0.970 182 R CB 0.495 30.807 30.300 0.020 0.000 0.864 182 R HN 0.569 nan 8.270 nan 0.000 0.440 183 E N -0.615 119.614 120.200 0.048 0.000 2.293 183 E HA 0.306 4.435 4.350 -0.369 0.000 0.270 183 E C -1.515 175.080 176.600 -0.007 0.000 0.879 183 E CA -0.772 55.544 56.400 -0.140 0.000 0.756 183 E CB 1.992 31.604 29.700 -0.145 0.000 1.208 183 E HN 0.120 nan 8.360 nan 0.000 0.428 184 F N -1.752 118.135 119.950 -0.104 0.000 2.668 184 F HA 0.412 4.717 4.527 -0.370 0.000 0.309 184 F C -0.303 175.402 175.800 -0.159 0.000 1.117 184 F CA -1.251 56.688 58.000 -0.102 0.000 0.951 184 F CB 0.741 39.706 39.000 -0.059 0.000 1.323 184 F HN 0.284 nan 8.300 nan 0.000 0.451 185 H N 1.328 120.470 119.070 0.120 0.000 2.848 185 H HA 0.283 4.617 4.556 -0.370 0.000 0.341 185 H C 0.834 176.159 175.328 -0.005 0.000 1.060 185 H CA 0.822 56.878 56.048 0.015 0.000 1.444 185 H CB 1.853 31.616 29.762 0.002 0.000 1.446 185 H HN 0.956 nan 8.280 nan 0.000 0.583 186 A N 4.000 126.765 122.820 -0.091 0.000 1.933 186 A HA -0.161 3.937 4.320 -0.369 0.000 0.218 186 A C 2.128 179.506 177.584 -0.342 0.000 1.175 186 A CA 1.485 53.383 52.037 -0.232 0.000 0.628 186 A CB -0.146 18.555 19.000 -0.498 0.000 0.814 186 A HN 0.795 nan 8.150 nan 0.000 0.444 187 E N -0.525 119.370 120.200 -0.507 0.000 2.072 187 E HA -0.095 4.033 4.350 -0.369 0.000 0.190 187 E C -0.711 175.851 176.600 -0.062 0.000 0.982 187 E CA 1.050 57.111 56.400 -0.565 0.000 0.803 187 E CB -0.806 28.532 29.700 -0.604 0.000 0.755 187 E HN 0.458 nan 8.360 nan 0.000 0.453 188 P HA -0.141 nan 4.420 nan 0.000 0.221 188 P C 1.242 178.646 177.300 0.173 0.000 1.145 188 P CA 0.883 64.057 63.100 0.124 0.000 0.795 188 P CB 0.081 31.850 31.700 0.115 0.000 0.775 189 V N 0.301 120.285 119.914 0.118 0.000 2.307 189 V HA -0.213 3.686 4.120 -0.369 0.000 0.245 189 V C 2.001 178.229 176.094 0.224 0.000 1.045 189 V CA 2.104 64.480 62.300 0.127 0.000 1.024 189 V CB -1.135 30.736 31.823 0.079 0.000 0.651 189 V HN 0.096 nan 8.190 nan 0.000 0.449 190 D N 0.028 120.550 120.400 0.202 0.000 2.144 190 D HA -0.113 4.305 4.640 -0.369 0.000 0.200 190 D C 2.189 178.639 176.300 0.251 0.000 0.978 190 D CA 1.081 55.229 54.000 0.247 0.000 0.833 190 D CB -0.223 40.788 40.800 0.350 0.000 0.961 190 D HN 0.298 nan 8.370 nan 0.000 0.470 191 V N 1.011 121.084 119.914 0.266 0.000 2.295 191 V HA -0.209 3.689 4.120 -0.369 0.000 0.246 191 V C 2.219 178.477 176.094 0.273 0.000 1.049 191 V CA 1.428 63.873 62.300 0.241 0.000 1.024 191 V CB -0.514 31.443 31.823 0.224 0.000 0.648 191 V HN 0.405 nan 8.190 nan 0.000 0.447 192 W N 1.675 123.060 121.300 0.143 0.000 2.338 192 W HA -0.257 4.180 4.660 -0.370 0.000 0.304 192 W C 2.687 179.306 176.519 0.166 0.000 1.212 192 W CA 2.656 60.089 57.345 0.148 0.000 1.264 192 W CB -0.538 28.989 29.460 0.112 0.000 1.142 192 W HN 0.516 nan 8.180 nan 0.000 0.512 193 S N 0.045 116.004 115.700 0.433 0.000 2.387 193 S HA -0.188 4.060 4.470 -0.369 0.000 0.226 193 S C 2.036 176.782 174.600 0.244 0.000 1.026 193 S CA 1.349 59.777 58.200 0.380 0.000 0.972 193 S CB -1.264 62.151 63.200 0.359 0.000 0.814 193 S HN 0.262 nan 8.310 nan 0.000 0.477 194 C N 2.188 121.610 119.300 0.204 0.000 2.391 194 C HA -0.018 4.220 4.460 -0.369 0.000 0.276 194 C C 3.035 178.195 174.990 0.283 0.000 1.217 194 C CA 0.815 59.973 59.018 0.234 0.000 1.766 194 C CB -1.938 25.916 27.740 0.190 0.000 2.046 194 C HN 0.779 nan 8.230 nan 0.000 0.475 195 G N 0.112 108.992 108.800 0.133 0.000 2.448 195 G HA2 -0.064 3.674 3.960 -0.369 0.000 0.218 195 G HA3 -0.064 3.674 3.960 -0.369 0.000 0.218 195 G C 1.360 176.172 174.900 -0.147 0.000 1.135 195 G CA 0.456 45.538 45.100 -0.029 0.000 0.784 195 G HN 0.410 nan 8.290 nan 0.000 0.543 196 I N 1.057 121.541 120.570 -0.142 0.000 2.252 196 I HA -0.075 3.873 4.170 -0.369 0.000 0.245 196 I C 2.861 178.932 176.117 -0.077 0.000 1.102 196 I CA 0.660 61.842 61.300 -0.198 0.000 1.385 196 I CB -1.059 36.845 38.000 -0.159 0.000 1.064 196 I HN 0.019 nan 8.210 nan 0.000 0.414 197 V N 0.861 120.847 119.914 0.119 0.000 2.594 197 V HA -0.222 3.676 4.120 -0.369 0.000 0.253 197 V C 2.516 178.658 176.094 0.079 0.000 1.069 197 V CA 1.138 63.535 62.300 0.162 0.000 1.082 197 V CB -0.379 31.562 31.823 0.198 0.000 0.680 197 V HN 0.369 nan 8.190 nan 0.000 0.469 198 L N -0.460 120.793 121.223 0.049 0.000 2.056 198 L HA -0.163 3.955 4.340 -0.369 0.000 0.207 198 L C 2.574 179.348 176.870 -0.160 0.000 1.078 198 L CA 1.984 56.792 54.840 -0.054 0.000 0.749 198 L CB -0.419 41.493 42.059 -0.245 0.000 0.901 198 L HN 0.362 nan 8.230 nan 0.000 0.433 199 T N -0.037 114.390 114.554 -0.212 0.000 2.708 199 T HA -0.174 3.955 4.350 -0.369 0.000 0.266 199 T C 1.870 176.387 174.700 -0.305 0.000 1.037 199 T CA 1.327 63.245 62.100 -0.303 0.000 1.146 199 T CB -0.288 68.336 68.868 -0.407 0.000 0.865 199 T HN 0.522 nan 8.240 nan 0.000 0.435 200 A N 1.368 124.041 122.820 -0.245 0.000 1.940 200 A HA -0.062 4.037 4.320 -0.369 0.000 0.219 200 A C 2.334 179.830 177.584 -0.147 0.000 1.176 200 A CA 1.503 53.420 52.037 -0.201 0.000 0.631 200 A CB -0.684 18.238 19.000 -0.129 0.000 0.814 200 A HN 0.455 nan 8.150 nan 0.000 0.446 201 M N -1.045 118.505 119.600 -0.083 0.000 2.213 201 M HA -0.039 4.219 4.480 -0.369 0.000 0.263 201 M C 1.592 177.854 176.300 -0.064 0.000 1.062 201 M CA 1.195 56.477 55.300 -0.030 0.000 1.105 201 M CB -0.265 32.376 32.600 0.068 0.000 1.385 201 M HN 0.365 nan 8.290 nan 0.000 0.417 202 L N -1.480 119.668 121.223 -0.125 0.000 2.554 202 L HA 0.136 4.254 4.340 -0.369 0.000 0.225 202 L C 1.894 178.662 176.870 -0.169 0.000 1.104 202 L CA 0.067 54.820 54.840 -0.146 0.000 0.866 202 L CB -0.070 41.867 42.059 -0.203 0.000 1.047 202 L HN 0.185 nan 8.230 nan 0.000 0.468 203 A N -1.429 121.267 122.820 -0.208 0.000 2.377 203 A HA 0.455 4.553 4.320 -0.369 0.000 0.209 203 A C 1.608 179.065 177.584 -0.212 0.000 1.359 203 A CA 0.579 52.475 52.037 -0.235 0.000 1.026 203 A CB 0.356 19.147 19.000 -0.348 0.000 1.224 203 A HN 0.291 nan 8.150 nan 0.000 0.528 204 G N 0.240 108.920 108.800 -0.200 0.000 2.166 204 G HA2 -0.287 3.451 3.960 -0.369 0.000 0.260 204 G HA3 -0.287 3.451 3.960 -0.369 0.000 0.260 204 G C 0.016 174.787 174.900 -0.215 0.000 0.986 204 G CA 1.047 46.032 45.100 -0.192 0.000 0.683 204 G HN 1.213 nan 8.290 nan 0.000 0.527 205 E N -0.640 119.401 120.200 -0.264 0.000 2.367 205 E HA 0.652 4.780 4.350 -0.369 0.000 0.273 205 E C -1.026 175.350 176.600 -0.374 0.000 0.903 205 E CA -1.331 54.900 56.400 -0.282 0.000 0.764 205 E CB 1.179 30.715 29.700 -0.274 0.000 1.252 205 E HN -0.008 nan 8.360 nan 0.000 0.446 206 L N 3.677 124.682 121.223 -0.364 0.000 2.334 206 L HA 0.320 4.438 4.340 -0.369 0.000 0.277 206 L C -1.333 175.166 176.870 -0.618 0.000 1.075 206 L CA -2.397 52.145 54.840 -0.495 0.000 0.804 206 L CB 0.531 42.349 42.059 -0.400 0.000 1.174 206 L HN 0.633 nan 8.230 nan 0.000 0.438 207 P HA -0.050 nan 4.420 nan 0.000 0.218 207 P C -0.781 176.229 177.300 -0.485 0.000 1.152 207 P CA 0.951 63.479 63.100 -0.954 0.000 0.826 207 P CB 0.249 31.024 31.700 -1.543 0.000 0.790 208 W N -2.158 119.104 121.300 -0.062 0.000 3.075 208 W HA 0.461 4.899 4.660 -0.370 0.000 0.334 208 W C 0.214 176.713 176.519 -0.035 0.000 1.243 208 W CA -0.830 56.519 57.345 0.007 0.000 1.170 208 W CB -0.415 29.113 29.460 0.113 0.000 1.452 208 W HN -0.427 nan 8.180 nan 0.000 0.572 209 D N 0.324 120.886 120.400 0.271 0.000 2.183 209 D HA -0.081 4.338 4.640 -0.369 0.000 0.203 209 D C 0.305 176.724 176.300 0.197 0.000 0.969 209 D CA 1.530 55.625 54.000 0.158 0.000 0.842 209 D CB 0.371 41.237 40.800 0.110 0.000 0.957 209 D HN 0.538 nan 8.370 nan 0.000 0.484 210 Q N -1.198 118.755 119.800 0.256 0.000 2.545 210 Q HA 0.263 4.381 4.340 -0.369 0.000 0.273 210 Q C -3.098 172.788 176.000 -0.190 0.000 0.975 210 Q CA -1.450 54.419 55.803 0.111 0.000 0.876 210 Q CB 2.075 30.821 28.738 0.013 0.000 1.472 210 Q HN -0.229 nan 8.270 nan 0.000 0.389 211 P HA 0.111 nan 4.420 nan 0.000 0.220 211 P C -0.779 176.000 177.300 -0.870 0.000 1.806 211 P CA 0.053 62.358 63.100 -1.327 0.000 0.976 211 P CB 0.053 31.006 31.700 -1.245 0.000 1.952 212 S N 1.058 116.506 115.700 -0.419 0.000 2.462 212 S HA 0.148 4.397 4.470 -0.369 0.000 0.294 212 S C 1.019 175.647 174.600 0.047 0.000 1.144 212 S CA -0.454 57.659 58.200 -0.145 0.000 1.088 212 S CB 0.927 64.078 63.200 -0.081 0.000 1.009 212 S HN 0.171 nan 8.310 nan 0.000 0.484 213 D N 2.020 122.467 120.400 0.079 0.000 2.332 213 D HA -0.130 4.288 4.640 -0.369 0.000 0.209 213 D C 1.660 177.993 176.300 0.056 0.000 0.988 213 D CA 1.485 55.535 54.000 0.083 0.000 0.912 213 D CB -0.185 40.639 40.800 0.040 0.000 0.899 213 D HN 0.580 nan 8.370 nan 0.000 0.477 214 S N -1.417 114.305 115.700 0.038 0.000 2.577 214 S HA 0.081 4.329 4.470 -0.369 0.000 0.219 214 S C 0.631 175.265 174.600 0.057 0.000 0.962 214 S CA -0.694 57.528 58.200 0.037 0.000 0.921 214 S CB -0.143 63.068 63.200 0.019 0.000 0.789 214 S HN 0.193 nan 8.310 nan 0.000 0.497 215 C N 2.518 121.869 119.300 0.084 0.000 2.239 215 C HA 0.497 4.735 4.460 -0.369 0.000 0.325 215 C C 1.692 176.775 174.990 0.156 0.000 1.231 215 C CA -0.480 58.612 59.018 0.124 0.000 1.652 215 C CB 0.454 28.281 27.740 0.146 0.000 2.284 215 C HN 0.674 nan 8.230 nan 0.000 0.499 216 Q N 2.770 122.650 119.800 0.133 0.000 2.045 216 Q HA -0.192 3.926 4.340 -0.369 0.000 0.206 216 Q C 1.665 177.778 176.000 0.188 0.000 0.991 216 Q CA 2.323 58.204 55.803 0.129 0.000 0.851 216 Q CB 0.028 28.828 28.738 0.103 0.000 0.911 216 Q HN 0.851 nan 8.270 nan 0.000 0.418 217 E N -1.225 119.128 120.200 0.256 0.000 2.204 217 E HA -0.137 3.991 4.350 -0.369 0.000 0.194 217 E C 1.531 178.452 176.600 0.536 0.000 0.989 217 E CA 0.894 57.512 56.400 0.363 0.000 0.824 217 E CB -0.454 29.468 29.700 0.371 0.000 0.756 217 E HN 0.468 nan 8.360 nan 0.000 0.477 218 Y N 0.873 121.347 120.300 0.290 0.000 2.263 218 Y HA -0.136 4.193 4.550 -0.369 0.000 0.292 218 Y C 2.034 177.988 175.900 0.090 0.000 1.130 218 Y CA 1.278 59.399 58.100 0.035 0.000 1.179 218 Y CB -0.149 38.057 38.460 -0.422 0.000 0.998 218 Y HN -0.053 nan 8.280 nan 0.000 0.532 219 S N 0.123 115.826 115.700 0.004 0.000 2.383 219 S HA -0.159 4.089 4.470 -0.369 0.000 0.227 219 S C 1.476 176.047 174.600 -0.048 0.000 1.026 219 S CA 1.261 59.413 58.200 -0.081 0.000 0.981 219 S CB -0.300 62.901 63.200 0.002 0.000 0.818 219 S HN 0.509 nan 8.310 nan 0.000 0.472 220 D N 0.817 121.259 120.400 0.070 0.000 2.104 220 D HA -0.127 4.291 4.640 -0.369 0.000 0.194 220 D C 1.482 177.841 176.300 0.097 0.000 0.994 220 D CA 0.755 54.808 54.000 0.088 0.000 0.830 220 D CB -0.416 40.480 40.800 0.158 0.000 0.959 220 D HN 0.516 nan 8.370 nan 0.000 0.452 221 W N 2.132 123.432 121.300 0.001 0.000 2.333 221 W HA -0.232 4.206 4.660 -0.369 0.000 0.316 221 W C 1.744 178.117 176.519 -0.243 0.000 1.215 221 W CA 1.287 58.555 57.345 -0.127 0.000 1.278 221 W CB -0.063 29.453 29.460 0.094 0.000 1.154 221 W HN -0.025 nan 8.180 nan 0.000 0.486 222 K N 0.259 120.448 120.400 -0.351 0.000 2.152 222 K HA -0.231 3.867 4.320 -0.369 0.000 0.206 222 K C 1.697 178.099 176.600 -0.330 0.000 1.048 222 K CA 1.828 57.846 56.287 -0.447 0.000 0.933 222 K CB -0.428 31.807 32.500 -0.440 0.000 0.721 222 K HN 0.241 nan 8.250 nan 0.000 0.447 223 E N 0.446 120.508 120.200 -0.230 0.000 2.427 223 E HA -0.074 4.054 4.350 -0.369 0.000 0.196 223 E C -0.084 176.398 176.600 -0.195 0.000 1.028 223 E CA 0.365 56.664 56.400 -0.168 0.000 0.864 223 E CB 0.181 29.829 29.700 -0.086 0.000 0.813 223 E HN 0.101 nan 8.360 nan 0.000 0.514 224 K N -0.582 119.642 120.400 -0.294 0.000 3.470 224 K HA -0.150 3.948 4.320 -0.369 0.000 0.305 224 K C -0.891 175.600 176.600 -0.183 0.000 1.363 224 K CA 0.528 56.634 56.287 -0.301 0.000 0.927 224 K CB -1.002 31.340 32.500 -0.263 0.000 1.355 224 K HN 0.021 nan 8.250 nan 0.000 0.466 225 K N 1.361 121.649 120.400 -0.188 0.000 2.243 225 K HA 0.038 4.136 4.320 -0.369 0.000 0.232 225 K C 0.617 176.971 176.600 -0.409 0.000 1.237 225 K CA 0.780 56.842 56.287 -0.375 0.000 1.161 225 K CB -0.157 32.071 32.500 -0.452 0.000 1.505 225 K HN 0.243 nan 8.250 nan 0.000 0.271 226 T N -2.102 112.365 114.554 -0.145 0.000 3.380 226 T HA -0.021 4.107 4.350 -0.369 0.000 0.250 226 T C 1.006 175.793 174.700 0.144 0.000 1.082 226 T CA -0.134 62.018 62.100 0.086 0.000 0.968 226 T CB -0.658 68.292 68.868 0.136 0.000 1.027 226 T HN 0.546 nan 8.240 nan 0.000 0.575 227 Y N -0.148 120.255 120.300 0.171 0.000 2.457 227 Y HA 0.599 4.927 4.550 -0.369 0.000 0.263 227 Y C 0.362 176.334 175.900 0.120 0.000 1.164 227 Y CA -1.481 56.689 58.100 0.117 0.000 1.274 227 Y CB -0.507 37.998 38.460 0.074 0.000 1.097 227 Y HN 0.140 nan 8.280 nan 0.000 0.523 228 L N 0.909 122.109 121.223 -0.037 0.000 2.387 228 L HA 0.351 4.469 4.340 -0.369 0.000 0.266 228 L C 0.046 176.933 176.870 0.029 0.000 1.059 228 L CA -1.100 53.761 54.840 0.034 0.000 0.801 228 L CB 0.438 42.481 42.059 -0.027 0.000 1.223 228 L HN 0.037 nan 8.230 nan 0.000 0.456 229 N N 1.621 120.283 118.700 -0.063 0.000 2.444 229 N HA 0.136 4.655 4.740 -0.369 0.000 0.255 229 N C -1.728 173.514 175.510 -0.446 0.000 1.255 229 N CA -1.325 51.597 53.050 -0.212 0.000 0.933 229 N CB 0.704 39.087 38.487 -0.173 0.000 1.143 229 N HN 0.384 nan 8.380 nan 0.000 0.453 230 P HA 0.040 nan 4.420 nan 0.000 0.245 230 P C 0.620 177.554 177.300 -0.610 0.000 1.206 230 P CA 0.630 63.281 63.100 -0.749 0.000 0.781 230 P CB 0.025 31.160 31.700 -0.941 0.000 0.994 231 W N 2.836 124.069 121.300 -0.111 0.000 2.363 231 W HA -0.102 4.336 4.660 -0.370 0.000 0.296 231 W C 2.342 178.832 176.519 -0.047 0.000 1.212 231 W CA 0.944 58.244 57.345 -0.075 0.000 1.260 231 W CB -1.067 28.408 29.460 0.024 0.000 1.131 231 W HN 0.037 nan 8.180 nan 0.000 0.530 232 K N 1.441 121.902 120.400 0.101 0.000 2.147 232 K HA -0.119 3.979 4.320 -0.369 0.000 0.205 232 K C 1.467 178.075 176.600 0.013 0.000 1.049 232 K CA 1.479 57.812 56.287 0.077 0.000 0.936 232 K CB -0.650 31.900 32.500 0.084 0.000 0.722 232 K HN 0.127 nan 8.250 nan 0.000 0.446 233 K N 0.495 120.863 120.400 -0.052 0.000 2.519 233 K HA 0.007 4.105 4.320 -0.369 0.000 0.196 233 K C 1.666 178.226 176.600 -0.068 0.000 1.041 233 K CA 0.772 57.015 56.287 -0.073 0.000 0.954 233 K CB -0.069 32.358 32.500 -0.122 0.000 0.774 233 K HN 0.306 nan 8.250 nan 0.000 0.480 234 I N -0.368 120.176 120.570 -0.044 0.000 2.900 234 I HA -0.011 3.937 4.170 -0.369 0.000 0.251 234 I C -0.336 175.737 176.117 -0.073 0.000 1.102 234 I CA 0.057 61.313 61.300 -0.073 0.000 1.457 234 I CB 0.364 38.324 38.000 -0.066 0.000 1.285 234 I HN 0.139 nan 8.210 nan 0.000 0.459 235 D N -0.814 119.568 120.400 -0.029 0.000 10.326 235 D HA -0.157 4.261 4.640 -0.369 0.000 0.284 235 D C 0.857 177.126 176.300 -0.051 0.000 2.932 235 D CA 0.613 54.592 54.000 -0.034 0.000 2.784 235 D CB 0.117 40.889 40.800 -0.047 0.000 1.095 235 D HN 0.246 nan 8.370 nan 0.000 0.831 236 S N 2.591 118.289 115.700 -0.004 0.000 2.383 236 S HA -0.054 4.194 4.470 -0.369 0.000 0.227 236 S C 2.177 176.779 174.600 0.003 0.000 1.026 236 S CA 1.608 59.818 58.200 0.018 0.000 0.981 236 S CB -0.321 62.901 63.200 0.037 0.000 0.818 236 S HN 0.818 nan 8.310 nan 0.000 0.472 237 A N 3.668 126.492 122.820 0.006 0.000 1.834 237 A HA 0.053 4.151 4.320 -0.369 0.000 0.216 237 A C 0.334 177.821 177.584 -0.161 0.000 1.203 237 A CA 1.578 53.640 52.037 0.042 0.000 0.621 237 A CB -1.893 17.247 19.000 0.234 0.000 0.841 237 A HN 0.571 nan 8.150 nan 0.000 0.446 238 P HA -0.153 nan 4.420 nan 0.000 0.218 238 P C 1.655 178.667 177.300 -0.480 0.000 1.146 238 P CA 0.905 63.379 63.100 -1.044 0.000 0.813 238 P CB -0.156 30.727 31.700 -1.362 0.000 0.778 239 L N -1.090 119.981 121.223 -0.253 0.000 2.179 239 L HA 0.015 4.133 4.340 -0.369 0.000 0.208 239 L C 2.271 179.129 176.870 -0.020 0.000 1.096 239 L CA 1.281 56.054 54.840 -0.112 0.000 0.779 239 L CB -0.666 41.384 42.059 -0.014 0.000 0.922 239 L HN -0.066 nan 8.230 nan 0.000 0.443 240 A N -0.036 122.803 122.820 0.031 0.000 1.930 240 A HA -0.230 3.868 4.320 -0.369 0.000 0.217 240 A C 2.073 179.718 177.584 0.102 0.000 1.175 240 A CA 1.487 53.596 52.037 0.121 0.000 0.627 240 A CB -0.582 18.474 19.000 0.093 0.000 0.815 240 A HN 0.429 nan 8.150 nan 0.000 0.443 241 L N -0.935 120.310 121.223 0.038 0.000 2.056 241 L HA -0.049 4.070 4.340 -0.369 0.000 0.207 241 L C 1.986 178.869 176.870 0.022 0.000 1.078 241 L CA 1.621 56.496 54.840 0.058 0.000 0.749 241 L CB -0.640 41.457 42.059 0.063 0.000 0.901 241 L HN 0.230 nan 8.230 nan 0.000 0.433 242 L N -0.725 120.464 121.223 -0.057 0.000 2.201 242 L HA -0.145 3.974 4.340 -0.369 0.000 0.212 242 L C 2.433 179.343 176.870 0.067 0.000 1.105 242 L CA 1.574 56.368 54.840 -0.077 0.000 0.775 242 L CB -1.245 40.716 42.059 -0.164 0.000 0.913 242 L HN 0.435 nan 8.230 nan 0.000 0.440 243 H N -0.900 118.250 119.070 0.134 0.000 2.456 243 H HA -0.111 4.223 4.556 -0.369 0.000 0.296 243 H C 1.897 177.271 175.328 0.077 0.000 1.079 243 H CA 1.264 57.371 56.048 0.099 0.000 1.322 243 H CB 0.312 30.035 29.762 -0.066 0.000 1.388 243 H HN 0.282 nan 8.280 nan 0.000 0.538 244 K N -0.257 120.255 120.400 0.186 0.000 2.243 244 K HA 0.043 4.141 4.320 -0.369 0.000 0.201 244 K C 1.664 178.352 176.600 0.147 0.000 1.051 244 K CA 0.646 57.019 56.287 0.143 0.000 0.970 244 K CB 0.491 33.060 32.500 0.114 0.000 0.755 244 K HN 0.282 nan 8.250 nan 0.000 0.465 245 I N 0.927 121.569 120.570 0.121 0.000 2.400 245 I HA -0.125 3.823 4.170 -0.369 0.000 0.248 245 I C 0.923 177.077 176.117 0.062 0.000 1.109 245 I CA 0.821 62.178 61.300 0.094 0.000 1.425 245 I CB 0.105 38.120 38.000 0.027 0.000 1.094 245 I HN 0.027 nan 8.210 nan 0.000 0.425 246 L N 2.186 123.413 121.223 0.008 0.000 2.796 246 L HA 0.215 4.334 4.340 -0.369 0.000 0.235 246 L C -0.428 176.728 176.870 0.477 0.000 1.344 246 L CA -0.277 54.493 54.840 -0.117 0.000 1.245 246 L CB -0.325 41.518 42.059 -0.360 0.000 1.556 246 L HN -0.075 nan 8.230 nan 0.000 0.423 247 V N 0.457 120.656 119.914 0.475 0.000 2.481 247 V HA 0.061 3.959 4.120 -0.369 0.000 0.286 247 V C 1.332 177.723 176.094 0.495 0.000 1.042 247 V CA -0.275 62.267 62.300 0.404 0.000 0.928 247 V CB 2.099 34.072 31.823 0.250 0.000 0.986 247 V HN 0.543 nan 8.190 nan 0.000 0.462 248 E N 3.866 124.287 120.200 0.368 0.000 2.107 248 E HA -0.140 3.988 4.350 -0.369 0.000 0.191 248 E C 0.991 177.673 176.600 0.137 0.000 0.982 248 E CA 0.428 57.005 56.400 0.294 0.000 0.809 248 E CB 0.140 29.982 29.700 0.236 0.000 0.756 248 E HN 0.701 nan 8.360 nan 0.000 0.459 249 N N 1.192 119.966 118.700 0.124 0.000 2.401 249 N HA 0.023 4.541 4.740 -0.369 0.000 0.255 249 N C -1.852 173.719 175.510 0.101 0.000 1.110 249 N CA -1.912 51.187 53.050 0.082 0.000 0.949 249 N CB 1.417 39.942 38.487 0.064 0.000 1.110 249 N HN -0.011 nan 8.380 nan 0.000 0.490 250 P HA -0.059 nan 4.420 nan 0.000 0.222 250 P C 0.701 178.050 177.300 0.082 0.000 1.147 250 P CA 0.883 64.042 63.100 0.099 0.000 0.790 250 P CB 0.338 32.086 31.700 0.081 0.000 0.780 251 S N 0.170 115.909 115.700 0.065 0.000 2.428 251 S HA 0.026 4.274 4.470 -0.369 0.000 0.230 251 S C 2.082 176.705 174.600 0.038 0.000 1.014 251 S CA 1.146 59.366 58.200 0.034 0.000 0.957 251 S CB -0.565 62.655 63.200 0.034 0.000 0.784 251 S HN 0.223 nan 8.310 nan 0.000 0.499 252 A N 1.068 123.923 122.820 0.059 0.000 2.147 252 A HA 0.223 4.321 4.320 -0.369 0.000 0.211 252 A C 1.114 178.747 177.584 0.083 0.000 1.160 252 A CA -0.217 51.855 52.037 0.060 0.000 0.781 252 A CB -0.137 18.897 19.000 0.056 0.000 0.842 252 A HN 0.348 nan 8.150 nan 0.000 0.475 253 R N 0.550 121.118 120.500 0.114 0.000 2.570 253 R HA 0.213 4.332 4.340 -0.369 0.000 0.277 253 R C 0.001 176.372 176.300 0.119 0.000 1.039 253 R CA -0.212 55.979 56.100 0.152 0.000 1.065 253 R CB 0.101 30.529 30.300 0.214 0.000 0.964 253 R HN 0.432 nan 8.270 nan 0.000 0.428 254 I N 3.513 124.156 120.570 0.121 0.000 2.932 254 I HA -0.115 3.833 4.170 -0.369 0.000 0.295 254 I C 0.382 176.557 176.117 0.098 0.000 1.227 254 I CA 0.878 62.237 61.300 0.099 0.000 1.429 254 I CB 0.680 38.741 38.000 0.102 0.000 1.339 254 I HN 0.837 nan 8.210 nan 0.000 0.589 255 T N 4.326 118.924 114.554 0.073 0.000 2.937 255 T HA 0.411 4.540 4.350 -0.369 0.000 0.283 255 T C 1.335 176.069 174.700 0.057 0.000 1.012 255 T CA -0.777 61.366 62.100 0.072 0.000 0.997 255 T CB 1.418 70.318 68.868 0.053 0.000 1.136 255 T HN 0.515 nan 8.240 nan 0.000 0.551 256 I N 0.826 121.429 120.570 0.055 0.000 2.179 256 I HA -0.035 3.913 4.170 -0.369 0.000 0.242 256 I C -0.715 175.388 176.117 -0.024 0.000 1.088 256 I CA 0.882 62.188 61.300 0.010 0.000 1.357 256 I CB -1.411 36.594 38.000 0.009 0.000 1.051 256 I HN 0.488 nan 8.210 nan 0.000 0.409 257 P HA -0.177 nan 4.420 nan 0.000 0.217 257 P C 0.949 178.241 177.300 -0.013 0.000 1.148 257 P CA 1.529 64.628 63.100 -0.003 0.000 0.828 257 P CB -0.051 31.660 31.700 0.020 0.000 0.783 258 D N -1.463 118.937 120.400 0.001 0.000 2.277 258 D HA 0.012 4.430 4.640 -0.369 0.000 0.208 258 D C 1.909 178.206 176.300 -0.006 0.000 0.962 258 D CA 0.621 54.628 54.000 0.011 0.000 0.865 258 D CB -0.300 40.520 40.800 0.033 0.000 0.939 258 D HN 0.214 nan 8.370 nan 0.000 0.510 259 I N 0.941 121.482 120.570 -0.049 0.000 2.439 259 I HA -0.169 3.780 4.170 -0.369 0.000 0.251 259 I C 2.077 177.955 176.117 -0.398 0.000 1.139 259 I CA 0.717 61.956 61.300 -0.102 0.000 1.438 259 I CB -0.027 37.941 38.000 -0.053 0.000 1.085 259 I HN -0.125 nan 8.210 nan 0.000 0.427 260 K N 1.203 121.354 120.400 -0.414 0.000 2.280 260 K HA -0.166 3.933 4.320 -0.369 0.000 0.202 260 K C 1.611 178.219 176.600 0.013 0.000 1.047 260 K CA 1.116 57.196 56.287 -0.345 0.000 0.942 260 K CB -0.177 32.261 32.500 -0.105 0.000 0.739 260 K HN 0.307 nan 8.250 nan 0.000 0.457 261 K N 0.841 121.254 120.400 0.022 0.000 2.367 261 K HA 0.009 4.107 4.320 -0.369 0.000 0.194 261 K C 0.124 176.800 176.600 0.126 0.000 1.027 261 K CA -0.111 56.227 56.287 0.084 0.000 1.075 261 K CB 0.265 32.798 32.500 0.056 0.000 0.845 261 K HN 0.131 nan 8.250 nan 0.000 0.529 262 D N 0.267 120.761 120.400 0.157 0.000 2.382 262 D HA -0.013 4.405 4.640 -0.369 0.000 0.240 262 D C 1.212 177.663 176.300 0.251 0.000 1.146 262 D CA -0.008 54.115 54.000 0.205 0.000 0.897 262 D CB 0.943 41.896 40.800 0.256 0.000 1.197 262 D HN -0.059 nan 8.370 nan 0.000 0.432 263 R N 2.502 123.136 120.500 0.222 0.000 2.066 263 R HA -0.130 3.989 4.340 -0.369 0.000 0.232 263 R C 1.804 178.251 176.300 0.244 0.000 1.131 263 R CA 1.162 57.381 56.100 0.198 0.000 0.955 263 R CB -0.442 29.952 30.300 0.157 0.000 0.851 263 R HN 0.774 nan 8.270 nan 0.000 0.432 264 W N 0.525 121.896 121.300 0.118 0.000 2.402 264 W HA -0.216 4.222 4.660 -0.370 0.000 0.286 264 W C 1.784 178.397 176.519 0.157 0.000 1.221 264 W CA 1.373 58.778 57.345 0.099 0.000 1.257 264 W CB -0.538 28.958 29.460 0.059 0.000 1.120 264 W HN 0.189 nan 8.180 nan 0.000 0.551 265 Y N 1.328 121.721 120.300 0.154 0.000 2.193 265 Y HA -0.280 4.048 4.550 -0.370 0.000 0.285 265 Y C 1.878 177.767 175.900 -0.019 0.000 1.166 265 Y CA 2.355 60.484 58.100 0.048 0.000 1.181 265 Y CB -0.438 38.183 38.460 0.270 0.000 0.976 265 Y HN -0.068 nan 8.280 nan 0.000 0.520 266 N N 0.129 118.855 118.700 0.043 0.000 2.236 266 N HA 0.003 4.521 4.740 -0.369 0.000 0.196 266 N C -0.324 175.133 175.510 -0.087 0.000 1.114 266 N CA 0.085 53.119 53.050 -0.026 0.000 0.859 266 N CB 0.196 38.728 38.487 0.075 0.000 0.982 266 N HN 0.215 nan 8.380 nan 0.000 0.493 267 K N 2.577 122.887 120.400 -0.151 0.000 2.383 267 K HA 0.149 4.248 4.320 -0.369 0.000 0.286 267 K C -2.507 174.000 176.600 -0.155 0.000 1.051 267 K CA -1.408 54.799 56.287 -0.133 0.000 0.974 267 K CB 0.636 33.059 32.500 -0.129 0.000 0.968 267 K HN -0.114 nan 8.250 nan 0.000 0.475 268 P HA 0.033 nan 4.420 nan 0.000 0.271 268 P C -0.236 177.021 177.300 -0.071 0.000 1.226 268 P CA 0.168 63.221 63.100 -0.078 0.000 0.765 268 P CB 0.659 32.330 31.700 -0.049 0.000 0.835 269 L N 1.511 122.685 121.223 -0.082 0.000 2.885 269 L HA 0.284 4.402 4.340 -0.369 0.000 0.263 269 L C 0.739 177.573 176.870 -0.059 0.000 1.033 269 L CA 0.102 54.901 54.840 -0.068 0.000 1.051 269 L CB 0.242 42.244 42.059 -0.095 0.000 1.860 269 L HN 0.212 nan 8.230 nan 0.000 0.544 270 K N 1.496 121.853 120.400 -0.071 0.000 2.345 270 K HA 0.336 4.435 4.320 -0.369 0.000 0.255 270 K C -0.776 175.791 176.600 -0.054 0.000 0.934 270 K CA -0.623 55.624 56.287 -0.067 0.000 0.801 270 K CB 1.385 33.829 32.500 -0.093 0.000 1.137 270 K HN -0.231 nan 8.250 nan 0.000 0.424 271 K N 2.483 122.856 120.400 -0.044 0.000 2.349 271 K HA 0.110 4.208 4.320 -0.369 0.000 0.289 271 K C 0.424 177.002 176.600 -0.038 0.000 1.064 271 K CA -0.261 56.005 56.287 -0.035 0.000 0.947 271 K CB 0.818 33.302 32.500 -0.027 0.000 1.007 271 K HN 0.877 nan 8.250 nan 0.000 0.478 272 G N 2.175 110.954 108.800 -0.035 0.000 2.583 272 G HA2 0.089 3.827 3.960 -0.369 0.000 0.230 272 G HA3 0.089 3.827 3.960 -0.369 0.000 0.230 272 G C 0.499 175.383 174.900 -0.027 0.000 1.249 272 G CA 0.087 45.168 45.100 -0.032 0.000 0.857 272 G HN 0.792 nan 8.290 nan 0.000 0.569 273 A N 0.000 122.806 122.820 -0.024 0.000 2.254 273 A HA 0.000 4.098 4.320 -0.369 0.000 0.244 273 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 273 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486