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 2h6r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEPP XXXXXXXXXX DATA SEQUENCE XANPEVVEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 V N 2.200 122.126 119.914 0.019 0.000 2.962 2 V HA 0.720 4.840 4.120 0.001 0.000 0.313 2 V C -0.704 175.400 176.094 0.018 0.000 1.099 2 V CA -0.596 61.718 62.300 0.023 0.000 0.971 2 V CB 2.451 34.288 31.823 0.024 0.000 1.028 2 V HN 0.332 nan 8.190 nan 0.000 0.430 3 I N 2.312 122.898 120.570 0.027 0.000 2.512 3 I HA 0.516 4.687 4.170 0.001 0.000 0.287 3 I C -1.103 175.036 176.117 0.037 0.000 1.069 3 I CA -0.809 60.505 61.300 0.024 0.000 1.056 3 I CB 2.149 40.164 38.000 0.026 0.000 1.229 3 I HN 0.234 nan 8.210 nan 0.000 0.429 4 V N 6.918 126.842 119.914 0.017 0.000 2.357 4 V HA 0.438 4.559 4.120 0.001 0.000 0.284 4 V C 0.066 176.195 176.094 0.058 0.000 1.018 4 V CA -0.396 61.915 62.300 0.018 0.000 0.841 4 V CB 1.785 33.552 31.823 -0.094 0.000 0.991 4 V HN 0.495 nan 8.190 nan 0.000 0.437 5 I N 4.635 125.276 120.570 0.120 0.000 2.297 5 I HA 0.294 4.464 4.170 0.001 0.000 0.291 5 I C 0.284 176.559 176.117 0.263 0.000 1.033 5 I CA -0.196 61.202 61.300 0.163 0.000 1.253 5 I CB 0.863 38.977 38.000 0.189 0.000 1.396 5 I HN 0.513 nan 8.210 nan 0.000 0.476 6 N N 5.144 123.963 118.700 0.197 0.000 2.458 6 N HA 0.093 4.834 4.740 0.001 0.000 0.270 6 N C 0.184 175.890 175.510 0.326 0.000 1.102 6 N CA 0.183 53.365 53.050 0.219 0.000 0.967 6 N CB 0.636 39.199 38.487 0.127 0.000 1.078 6 N HN 0.297 nan 8.380 nan 0.000 0.471 7 Y N 3.251 123.571 120.300 0.033 0.000 2.490 7 Y HA 0.143 4.694 4.550 0.001 0.000 0.285 7 Y C 1.441 177.414 175.900 0.121 0.000 1.117 7 Y CA 0.090 58.237 58.100 0.080 0.000 1.262 7 Y CB -0.164 38.309 38.460 0.021 0.000 1.043 7 Y HN 0.570 nan 8.280 nan 0.000 0.553 8 K N -0.573 119.911 120.400 0.138 0.000 1.699 8 K HA -0.290 4.031 4.320 0.001 0.000 0.127 8 K C 0.438 176.979 176.600 -0.099 0.000 1.157 8 K CA 2.146 58.395 56.287 -0.063 0.000 0.341 8 K CB -1.656 30.753 32.500 -0.152 0.000 0.645 8 K HN 0.350 nan 8.250 nan 0.000 0.848 9 T N -1.618 112.774 114.554 -0.270 0.000 3.697 9 T HA 0.461 4.811 4.350 0.001 0.000 0.260 9 T C -0.664 173.891 174.700 -0.242 0.000 0.998 9 T CA -0.629 61.354 62.100 -0.195 0.000 1.128 9 T CB -0.363 68.402 68.868 -0.172 0.000 1.082 9 T HN 0.316 nan 8.240 nan 0.000 0.541 10 Y N 1.126 121.419 120.300 -0.011 0.000 2.316 10 Y HA 0.415 4.965 4.550 0.001 0.000 0.324 10 Y C 1.662 177.553 175.900 -0.015 0.000 1.267 10 Y CA -0.898 57.189 58.100 -0.022 0.000 1.311 10 Y CB 0.748 39.179 38.460 -0.048 0.000 1.267 10 Y HN 0.164 nan 8.280 nan 0.000 0.516 11 N N 0.412 119.205 118.700 0.156 0.000 2.459 11 N HA -0.105 4.636 4.740 0.001 0.000 0.181 11 N C 0.160 175.708 175.510 0.064 0.000 1.046 11 N CA 0.582 53.682 53.050 0.082 0.000 0.904 11 N CB 0.081 38.604 38.487 0.059 0.000 0.964 11 N HN 0.640 nan 8.380 nan 0.000 0.444 12 E N -0.449 119.789 120.200 0.064 0.000 2.403 12 E HA 0.164 4.515 4.350 0.001 0.000 0.188 12 E C 0.097 176.672 176.600 -0.041 0.000 1.056 12 E CA 0.048 56.442 56.400 -0.011 0.000 0.892 12 E CB 0.591 30.246 29.700 -0.076 0.000 1.049 12 E HN 0.078 nan 8.360 nan 0.000 0.465 13 S N -0.421 115.297 115.700 0.030 0.000 2.817 13 S HA 0.277 4.748 4.470 0.001 0.000 0.262 13 S C 0.369 175.066 174.600 0.163 0.000 1.051 13 S CA -0.458 57.775 58.200 0.054 0.000 1.185 13 S CB 0.606 63.843 63.200 0.062 0.000 1.152 13 S HN 0.130 nan 8.310 nan 0.000 0.653 14 I N 2.624 123.255 120.570 0.102 0.000 2.371 14 I HA 0.457 4.628 4.170 0.001 0.000 0.290 14 I C 1.387 177.548 176.117 0.074 0.000 1.028 14 I CA 0.033 61.386 61.300 0.088 0.000 1.345 14 I CB 0.458 38.495 38.000 0.062 0.000 1.407 14 I HN 0.393 nan 8.210 nan 0.000 0.501 15 G N 5.684 114.527 108.800 0.072 0.000 2.591 15 G HA2 -0.409 3.551 3.960 0.001 0.000 0.298 15 G HA3 -0.409 3.551 3.960 0.001 0.000 0.298 15 G C 0.707 175.644 174.900 0.061 0.000 1.195 15 G CA 0.914 46.047 45.100 0.056 0.000 0.989 15 G HN 0.668 nan 8.290 nan 0.000 0.551 16 N N 0.652 119.379 118.700 0.045 0.000 2.223 16 N HA -0.041 4.700 4.740 0.001 0.000 0.185 16 N C 2.386 177.924 175.510 0.046 0.000 1.016 16 N CA 1.531 54.605 53.050 0.041 0.000 0.863 16 N CB -0.135 38.368 38.487 0.027 0.000 0.983 16 N HN 0.443 nan 8.380 nan 0.000 0.429 17 R N -0.476 120.049 120.500 0.042 0.000 2.139 17 R HA -0.051 4.289 4.340 0.001 0.000 0.243 17 R C 1.865 178.188 176.300 0.038 0.000 1.145 17 R CA 1.358 57.474 56.100 0.026 0.000 0.976 17 R CB -0.684 29.628 30.300 0.019 0.000 0.866 17 R HN 0.319 nan 8.270 nan 0.000 0.449 18 G N 0.015 108.884 108.800 0.115 0.000 2.719 18 G HA2 -0.052 3.909 3.960 0.001 0.000 0.211 18 G HA3 -0.052 3.909 3.960 0.001 0.000 0.211 18 G C 1.420 176.489 174.900 0.282 0.000 1.140 18 G CA -0.360 44.909 45.100 0.282 0.000 0.790 18 G HN 0.170 nan 8.290 nan 0.000 0.529 19 L N 0.031 121.339 121.223 0.142 0.000 2.109 19 L HA 0.087 4.427 4.340 0.001 0.000 0.207 19 L C 2.592 179.508 176.870 0.076 0.000 1.086 19 L CA 0.904 55.800 54.840 0.094 0.000 0.760 19 L CB 0.020 42.112 42.059 0.055 0.000 0.910 19 L HN 0.082 nan 8.230 nan 0.000 0.437 20 E N 0.178 120.413 120.200 0.058 0.000 2.150 20 E HA -0.159 4.192 4.350 0.001 0.000 0.193 20 E C 2.192 178.812 176.600 0.033 0.000 0.985 20 E CA 1.079 57.499 56.400 0.033 0.000 0.814 20 E CB 0.029 29.738 29.700 0.014 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 I N 0.560 121.157 120.570 0.046 0.000 2.546 21 I HA -0.146 4.025 4.170 0.001 0.000 0.255 21 I C 2.348 178.524 176.117 0.098 0.000 1.163 21 I CA 0.686 62.004 61.300 0.030 0.000 1.457 21 I CB -0.520 37.442 38.000 -0.064 0.000 1.092 21 I HN -0.045 nan 8.210 nan 0.000 0.434 22 A N 2.450 125.358 122.820 0.146 0.000 1.854 22 A HA -0.176 4.144 4.320 0.001 0.000 0.214 22 A C 2.335 179.958 177.584 0.064 0.000 1.192 22 A CA 1.397 53.508 52.037 0.123 0.000 0.611 22 A CB -0.430 18.629 19.000 0.098 0.000 0.832 22 A HN 0.450 nan 8.150 nan 0.000 0.442 23 K N -0.499 119.929 120.400 0.046 0.000 2.283 23 K HA 0.012 4.332 4.320 0.001 0.000 0.202 23 K C 1.518 178.131 176.600 0.021 0.000 1.048 23 K CA 1.030 57.334 56.287 0.027 0.000 0.948 23 K CB -0.286 32.226 32.500 0.020 0.000 0.742 23 K HN 0.353 nan 8.250 nan 0.000 0.458 24 I N 2.045 122.629 120.570 0.023 0.000 2.353 24 I HA -0.108 4.062 4.170 0.001 0.000 0.248 24 I C 2.519 178.644 176.117 0.014 0.000 1.119 24 I CA 1.073 62.380 61.300 0.011 0.000 1.417 24 I CB -1.134 36.867 38.000 0.002 0.000 1.078 24 I HN 0.193 nan 8.210 nan 0.000 0.421 25 A N 0.007 122.844 122.820 0.028 0.000 2.014 25 A HA -0.177 4.144 4.320 0.001 0.000 0.218 25 A C 2.316 179.917 177.584 0.027 0.000 1.163 25 A CA 1.166 53.222 52.037 0.032 0.000 0.652 25 A CB -0.476 18.559 19.000 0.058 0.000 0.808 25 A HN 0.467 nan 8.150 nan 0.000 0.449 26 E N 0.085 120.300 120.200 0.026 0.000 2.107 26 E HA -0.197 4.153 4.350 0.001 0.000 0.191 26 E C 2.011 178.618 176.600 0.012 0.000 0.982 26 E CA 1.279 57.690 56.400 0.018 0.000 0.809 26 E CB -0.103 29.607 29.700 0.016 0.000 0.756 26 E HN 0.631 nan 8.360 nan 0.000 0.459 27 K N 0.565 120.970 120.400 0.009 0.000 2.026 27 K HA -0.124 4.197 4.320 0.001 0.000 0.208 27 K C 2.113 178.714 176.600 0.002 0.000 1.048 27 K CA 1.613 57.903 56.287 0.004 0.000 0.929 27 K CB -0.080 32.422 32.500 0.002 0.000 0.713 27 K HN 0.182 nan 8.250 nan 0.000 0.439 28 V N -1.228 118.687 119.914 0.002 0.000 3.217 28 V HA -0.038 4.082 4.120 0.001 0.000 0.264 28 V C 1.935 178.030 176.094 0.001 0.000 1.135 28 V CA 1.739 64.037 62.300 -0.002 0.000 1.142 28 V CB 0.042 31.862 31.823 -0.006 0.000 0.754 28 V HN 0.311 nan 8.190 nan 0.000 0.484 29 S N 0.386 116.090 115.700 0.007 0.000 2.395 29 S HA -0.100 4.370 4.470 0.001 0.000 0.225 29 S C 1.877 176.482 174.600 0.007 0.000 1.027 29 S CA 1.524 59.730 58.200 0.010 0.000 0.965 29 S CB -0.112 63.098 63.200 0.016 0.000 0.812 29 S HN 0.705 nan 8.310 nan 0.000 0.482 30 E N 1.304 121.507 120.200 0.005 0.000 2.076 30 E HA -0.053 4.297 4.350 0.001 0.000 0.190 30 E C 1.630 178.231 176.600 0.002 0.000 0.979 30 E CA 1.230 57.632 56.400 0.004 0.000 0.807 30 E CB -0.046 29.656 29.700 0.003 0.000 0.761 30 E HN 0.805 nan 8.360 nan 0.000 0.454 31 E N -0.612 119.588 120.200 0.000 0.000 2.359 31 E HA 0.124 4.475 4.350 0.001 0.000 0.187 31 E C 0.972 177.571 176.600 -0.003 0.000 1.081 31 E CA 0.218 56.617 56.400 -0.001 0.000 0.929 31 E CB 0.660 30.358 29.700 -0.003 0.000 1.086 31 E HN -0.005 nan 8.360 nan 0.000 0.462 32 S N -0.552 115.148 115.700 -0.001 0.000 2.918 32 S HA 0.319 4.790 4.470 0.001 0.000 0.264 32 S C 1.319 175.921 174.600 0.002 0.000 1.078 32 S CA 0.588 58.787 58.200 -0.002 0.000 0.918 32 S CB 0.555 63.752 63.200 -0.005 0.000 0.882 32 S HN 0.561 nan 8.310 nan 0.000 0.466 33 G N 1.908 110.711 108.800 0.005 0.000 2.141 33 G HA2 -0.140 3.820 3.960 0.001 0.000 0.231 33 G HA3 -0.140 3.820 3.960 0.001 0.000 0.231 33 G C -0.035 174.871 174.900 0.011 0.000 0.984 33 G CA 0.218 45.322 45.100 0.008 0.000 0.660 33 G HN 1.025 nan 8.290 nan 0.000 0.525 34 I N -0.893 119.684 120.570 0.011 0.000 2.530 34 I HA 0.720 4.890 4.170 0.001 0.000 0.297 34 I C 0.175 176.304 176.117 0.021 0.000 1.011 34 I CA -1.100 60.209 61.300 0.016 0.000 1.107 34 I CB 0.869 38.877 38.000 0.014 0.000 1.285 34 I HN -0.040 nan 8.210 nan 0.000 0.436 35 T N 7.371 121.942 114.554 0.028 0.000 2.853 35 T HA 0.461 4.812 4.350 0.001 0.000 0.298 35 T C 0.307 175.036 174.700 0.047 0.000 0.978 35 T CA 0.368 62.492 62.100 0.039 0.000 1.152 35 T CB 0.051 68.948 68.868 0.048 0.000 0.914 35 T HN 0.470 nan 8.240 nan 0.000 0.539 36 I N 2.780 123.382 120.570 0.054 0.000 2.468 36 I HA 0.482 4.652 4.170 0.001 0.000 0.284 36 I C 0.709 176.880 176.117 0.091 0.000 1.038 36 I CA -0.758 60.580 61.300 0.064 0.000 1.083 36 I CB 1.797 39.825 38.000 0.047 0.000 1.223 36 I HN 0.722 nan 8.210 nan 0.000 0.443 37 G N 4.842 113.724 108.800 0.136 0.000 2.552 37 G HA2 0.801 4.762 3.960 0.001 0.000 0.324 37 G HA3 0.801 4.762 3.960 0.001 0.000 0.324 37 G C -0.734 174.280 174.900 0.190 0.000 1.217 37 G CA -0.591 44.631 45.100 0.204 0.000 0.989 37 G HN 0.479 nan 8.290 nan 0.000 0.490 38 V N -3.456 116.568 119.914 0.184 0.000 2.962 38 V HA 0.892 5.012 4.120 0.001 0.000 0.313 38 V C -0.164 175.953 176.094 0.038 0.000 1.099 38 V CA -0.942 61.424 62.300 0.110 0.000 0.971 38 V CB 1.720 33.544 31.823 0.002 0.000 1.028 38 V HN 1.523 nan 8.190 nan 0.000 0.430 39 A N 3.378 126.157 122.820 -0.068 0.000 2.938 39 A HA 0.867 5.188 4.320 0.001 0.000 0.344 39 A C -2.698 174.681 177.584 -0.341 0.000 1.142 39 A CA -1.617 50.362 52.037 -0.097 0.000 0.841 39 A CB 0.089 19.098 19.000 0.015 0.000 1.083 39 A HN 0.726 nan 8.150 nan 0.000 0.479 40 P HA 0.215 nan 4.420 nan 0.000 0.275 40 P C -0.061 177.032 177.300 -0.346 0.000 1.266 40 P CA -0.286 62.430 63.100 -0.641 0.000 0.793 40 P CB 0.514 31.865 31.700 -0.582 0.000 1.074 41 Q N -0.431 119.236 119.800 -0.222 0.000 2.417 41 Q HA 0.156 4.496 4.340 0.001 0.000 0.241 41 Q C 0.847 176.697 176.000 -0.250 0.000 1.008 41 Q CA 0.004 55.645 55.803 -0.270 0.000 0.901 41 Q CB 0.021 28.716 28.738 -0.073 0.000 1.259 41 Q HN 0.372 nan 8.270 nan 0.000 0.489 42 F N 0.180 120.132 119.950 0.004 0.000 2.147 42 F HA -0.262 4.265 4.527 0.000 0.000 0.301 42 F C 2.023 177.822 175.800 -0.001 0.000 1.084 42 F CA 1.178 59.179 58.000 0.002 0.000 1.268 42 F CB -0.510 38.498 39.000 0.013 0.000 1.009 42 F HN 0.453 nan 8.300 nan 0.000 0.486 43 V N -3.154 116.861 119.914 0.168 0.000 3.041 43 V HA -0.076 4.044 4.120 0.001 0.000 0.260 43 V C 0.930 177.055 176.094 0.051 0.000 1.105 43 V CA 1.606 63.966 62.300 0.100 0.000 1.125 43 V CB -0.456 31.419 31.823 0.087 0.000 0.730 43 V HN 0.152 nan 8.190 nan 0.000 0.479 44 D N -0.152 120.260 120.400 0.021 0.000 2.369 44 D HA 0.259 4.900 4.640 0.001 0.000 0.211 44 D C 1.907 178.184 176.300 -0.039 0.000 1.077 44 D CA 0.182 54.180 54.000 -0.004 0.000 0.842 44 D CB 0.430 41.229 40.800 -0.002 0.000 0.947 44 D HN 0.397 nan 8.370 nan 0.000 0.509 45 L N 1.205 122.404 121.223 -0.040 0.000 1.944 45 L HA -0.205 4.136 4.340 0.001 0.000 0.218 45 L C 2.473 179.316 176.870 -0.044 0.000 1.075 45 L CA 1.665 56.470 54.840 -0.057 0.000 0.767 45 L CB -0.440 41.609 42.059 -0.017 0.000 0.890 45 L HN 0.101 nan 8.230 nan 0.000 0.434 46 R N 0.898 121.389 120.500 -0.016 0.000 2.339 46 R HA -0.121 4.220 4.340 0.001 0.000 0.199 46 R C 1.944 178.236 176.300 -0.014 0.000 1.018 46 R CA 1.183 57.274 56.100 -0.016 0.000 1.036 46 R CB -0.441 29.857 30.300 -0.003 0.000 0.899 46 R HN 0.559 nan 8.270 nan 0.000 0.473 47 M N 0.192 119.785 119.600 -0.012 0.000 2.476 47 M HA 0.134 4.614 4.480 0.001 0.000 0.262 47 M C 1.612 177.906 176.300 -0.010 0.000 1.111 47 M CA 1.201 56.497 55.300 -0.005 0.000 1.127 47 M CB -0.018 32.584 32.600 0.004 0.000 1.376 47 M HN 0.172 nan 8.290 nan 0.000 0.465 48 I N -1.869 118.687 120.570 -0.024 0.000 3.462 48 I HA 0.099 4.269 4.170 0.001 0.000 0.290 48 I C 1.813 177.910 176.117 -0.035 0.000 1.236 48 I CA -0.061 61.224 61.300 -0.025 0.000 1.418 48 I CB -0.444 37.534 38.000 -0.038 0.000 1.102 48 I HN 0.049 nan 8.210 nan 0.000 0.441 49 V N 2.203 122.090 119.914 -0.044 0.000 2.427 49 V HA -0.185 3.935 4.120 0.001 0.000 0.248 49 V C 2.397 178.471 176.094 -0.033 0.000 1.051 49 V CA 1.943 64.213 62.300 -0.049 0.000 1.048 49 V CB -0.670 31.120 31.823 -0.055 0.000 0.666 49 V HN 0.459 nan 8.190 nan 0.000 0.456 50 E N 0.024 120.210 120.200 -0.024 0.000 2.216 50 E HA -0.087 4.264 4.350 0.001 0.000 0.192 50 E C 1.698 178.291 176.600 -0.012 0.000 0.988 50 E CA 0.828 57.218 56.400 -0.016 0.000 0.834 50 E CB -0.051 29.643 29.700 -0.011 0.000 0.772 50 E HN 0.603 nan 8.360 nan 0.000 0.479 51 N N 0.142 118.836 118.700 -0.010 0.000 2.482 51 N HA 0.032 4.772 4.740 0.001 0.000 0.179 51 N C 0.182 175.689 175.510 -0.005 0.000 1.039 51 N CA 0.388 53.435 53.050 -0.005 0.000 0.884 51 N CB 0.988 39.475 38.487 0.001 0.000 1.113 51 N HN -0.089 nan 8.380 nan 0.000 0.440 52 V N 1.934 121.843 119.914 -0.008 0.000 2.547 52 V HA 0.261 4.382 4.120 0.001 0.000 0.299 52 V C 0.015 176.100 176.094 -0.015 0.000 1.040 52 V CA -0.901 61.396 62.300 -0.006 0.000 0.913 52 V CB 1.799 33.622 31.823 0.000 0.000 0.992 52 V HN 0.075 nan 8.190 nan 0.000 0.449 53 N N 3.529 122.222 118.700 -0.011 0.000 3.301 53 N HA 0.495 5.235 4.740 0.001 0.000 0.289 53 N C -0.925 174.577 175.510 -0.015 0.000 1.343 53 N CA -0.344 52.697 53.050 -0.016 0.000 1.136 53 N CB -0.276 38.205 38.487 -0.011 0.000 1.402 53 N HN 0.666 nan 8.380 nan 0.000 0.516 54 I N -2.552 118.003 120.570 -0.024 0.000 3.006 54 I HA 0.643 4.814 4.170 0.001 0.000 0.306 54 I C -2.786 173.297 176.117 -0.057 0.000 1.250 54 I CA -2.820 58.469 61.300 -0.019 0.000 0.996 54 I CB 0.874 38.879 38.000 0.008 0.000 1.261 54 I HN -0.040 nan 8.210 nan 0.000 0.442 55 P HA 0.224 nan 4.420 nan 0.000 0.261 55 P C -0.896 176.244 177.300 -0.268 0.000 1.203 55 P CA 0.086 63.073 63.100 -0.187 0.000 0.767 55 P CB 0.379 32.054 31.700 -0.042 0.000 0.785 56 V N 5.918 125.592 119.914 -0.399 0.000 2.398 56 V HA 0.344 4.464 4.120 0.001 0.000 0.286 56 V C -0.374 175.447 176.094 -0.456 0.000 1.026 56 V CA -0.403 61.715 62.300 -0.303 0.000 0.868 56 V CB 0.447 32.153 31.823 -0.196 0.000 0.982 56 V HN 0.395 nan 8.190 nan 0.000 0.443 57 Y N 2.100 122.348 120.300 -0.086 0.000 2.468 57 Y HA 0.757 5.308 4.550 0.001 0.000 0.342 57 Y C 0.526 176.369 175.900 -0.095 0.000 1.021 57 Y CA -0.776 57.286 58.100 -0.064 0.000 1.079 57 Y CB 1.756 40.193 38.460 -0.039 0.000 1.226 57 Y HN 0.704 nan 8.280 nan 0.000 0.460 58 A N 1.439 124.320 122.820 0.101 0.000 2.322 58 A HA 0.266 4.586 4.320 0.001 0.000 0.269 58 A C 0.523 178.106 177.584 -0.002 0.000 1.094 58 A CA -0.523 51.525 52.037 0.019 0.000 0.807 58 A CB 0.574 19.648 19.000 0.124 0.000 1.047 58 A HN 0.973 nan 8.150 nan 0.000 0.487 59 Q N -0.673 119.014 119.800 -0.189 0.000 2.432 59 Q HA 0.071 4.411 4.340 0.001 0.000 0.205 59 Q C -0.305 175.798 176.000 0.172 0.000 0.945 59 Q CA 0.942 56.673 55.803 -0.120 0.000 0.924 59 Q CB 0.127 28.655 28.738 -0.351 0.000 1.016 59 Q HN 0.814 nan 8.270 nan 0.000 0.503 60 H N -1.416 117.796 119.070 0.238 0.000 3.020 60 H HA 0.395 4.952 4.556 0.001 0.000 0.303 60 H C -2.022 173.491 175.328 0.308 0.000 1.332 60 H CA -0.634 55.596 56.048 0.304 0.000 1.282 60 H CB 0.762 30.738 29.762 0.358 0.000 1.928 60 H HN -0.039 nan 8.280 nan 0.000 0.519 61 I N 3.651 123.785 120.570 -0.727 0.000 2.534 61 I HA 0.178 4.349 4.170 0.001 0.000 0.286 61 I C -0.824 174.903 176.117 -0.649 0.000 1.094 61 I CA -0.806 60.193 61.300 -0.503 0.000 1.055 61 I CB 1.729 39.628 38.000 -0.168 0.000 1.225 61 I HN 0.550 nan 8.210 nan 0.000 0.435 62 D N 4.132 124.271 120.400 -0.434 0.000 2.399 62 D HA 0.003 4.643 4.640 0.001 0.000 0.241 62 D C 0.170 176.409 176.300 -0.102 0.000 1.133 62 D CA 0.206 54.125 54.000 -0.134 0.000 0.890 62 D CB 1.052 41.891 40.800 0.065 0.000 1.201 62 D HN 0.375 nan 8.370 nan 0.000 0.432 63 N N 2.202 120.870 118.700 -0.053 0.000 2.739 63 N HA 0.178 4.918 4.740 0.001 0.000 0.266 63 N C -0.875 174.558 175.510 -0.129 0.000 1.168 63 N CA -0.180 52.831 53.050 -0.066 0.000 1.055 63 N CB -0.629 37.842 38.487 -0.027 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.444 119.021 120.570 -0.174 0.000 2.894 64 I HA 0.582 4.752 4.170 0.001 0.000 0.302 64 I C -0.952 175.080 176.117 -0.143 0.000 1.188 64 I CA -1.159 59.958 61.300 -0.305 0.000 1.014 64 I CB 2.031 39.625 38.000 -0.677 0.000 1.242 64 I HN -0.040 nan 8.210 nan 0.000 0.430 65 N N 3.028 121.694 118.700 -0.055 0.000 2.443 65 N HA 0.453 5.194 4.740 0.001 0.000 0.295 65 N C -2.619 172.945 175.510 0.090 0.000 1.076 65 N CA -1.389 51.675 53.050 0.024 0.000 0.919 65 N CB 1.398 39.908 38.487 0.038 0.000 1.176 65 N HN 0.433 nan 8.380 nan 0.000 0.487 66 P HA 0.042 nan 4.420 nan 0.000 0.255 66 P C 0.215 177.546 177.300 0.052 0.000 1.173 66 P CA 0.560 63.693 63.100 0.056 0.000 0.780 66 P CB 0.115 31.829 31.700 0.024 0.000 0.758 67 G N 1.489 110.323 108.800 0.056 0.000 2.725 67 G HA2 0.148 4.108 3.960 0.001 0.000 0.098 67 G HA3 0.148 4.108 3.960 0.001 0.000 0.098 67 G C -1.024 173.786 174.900 -0.151 0.000 1.188 67 G CA -0.373 44.696 45.100 -0.052 0.000 1.237 67 G HN 0.193 nan 8.290 nan 0.000 0.596 68 S N 1.792 117.272 115.700 -0.367 0.000 2.835 68 S HA 0.561 5.031 4.470 0.001 0.000 0.286 68 S C -1.061 173.137 174.600 -0.671 0.000 1.194 68 S CA -0.361 57.612 58.200 -0.378 0.000 1.031 68 S CB -0.200 62.832 63.200 -0.280 0.000 1.216 68 S HN 0.449 nan 8.310 nan 0.000 0.502 69 H N 1.613 120.626 119.070 -0.095 0.000 2.808 69 H HA 0.184 4.740 4.556 0.001 0.000 0.268 69 H C -0.479 174.863 175.328 0.024 0.000 1.306 69 H CA -0.507 55.434 56.048 -0.178 0.000 1.565 69 H CB 0.464 30.011 29.762 -0.360 0.000 1.632 69 H HN 0.295 nan 8.280 nan 0.000 0.525 70 T N 0.655 115.306 114.554 0.162 0.000 2.870 70 T HA 0.292 4.643 4.350 0.001 0.000 0.300 70 T C 1.332 176.180 174.700 0.247 0.000 0.989 70 T CA 0.832 63.027 62.100 0.158 0.000 1.139 70 T CB 0.789 69.706 68.868 0.082 0.000 0.920 70 T HN 0.858 nan 8.240 nan 0.000 0.537 71 G N 2.307 111.181 108.800 0.123 0.000 2.143 71 G HA2 -0.203 3.758 3.960 0.001 0.000 0.248 71 G HA3 -0.203 3.758 3.960 0.001 0.000 0.248 71 G C -0.170 174.660 174.900 -0.117 0.000 0.991 71 G CA -0.023 45.076 45.100 -0.001 0.000 0.689 71 G HN 0.845 nan 8.290 nan 0.000 0.522 72 H N -1.320 117.725 119.070 -0.043 0.000 2.616 72 H HA 0.699 5.255 4.556 0.000 0.000 0.353 72 H C -0.033 175.215 175.328 -0.134 0.000 1.170 72 H CA -0.938 55.065 56.048 -0.074 0.000 1.212 72 H CB 1.155 30.891 29.762 -0.043 0.000 1.653 72 H HN 0.093 nan 8.280 nan 0.000 0.537 73 I N 2.525 123.045 120.570 -0.083 0.000 2.301 73 I HA 0.032 4.203 4.170 0.001 0.000 0.292 73 I C -0.547 175.520 176.117 -0.084 0.000 1.046 73 I CA -0.064 61.132 61.300 -0.174 0.000 1.282 73 I CB 0.383 38.188 38.000 -0.324 0.000 1.409 73 I HN 0.279 nan 8.210 nan 0.000 0.484 74 L N 6.821 128.017 121.223 -0.046 0.000 2.305 74 L HA 0.426 4.766 4.340 0.001 0.000 0.281 74 L C 1.346 178.202 176.870 -0.025 0.000 1.085 74 L CA -0.011 54.812 54.840 -0.028 0.000 0.813 74 L CB 1.476 43.535 42.059 -0.001 0.000 1.157 74 L HN 0.770 nan 8.230 nan 0.000 0.436 75 A N 4.407 127.209 122.820 -0.030 0.000 1.883 75 A HA -0.193 4.128 4.320 0.001 0.000 0.217 75 A C 1.668 179.249 177.584 -0.005 0.000 1.186 75 A CA 1.801 53.827 52.037 -0.018 0.000 0.624 75 A CB -0.283 18.704 19.000 -0.022 0.000 0.822 75 A HN 0.873 nan 8.150 nan 0.000 0.444 76 E N -0.175 120.023 120.200 -0.004 0.000 2.338 76 E HA 0.076 4.427 4.350 0.001 0.000 0.197 76 E C 1.988 178.590 176.600 0.003 0.000 1.007 76 E CA 0.931 57.331 56.400 0.000 0.000 0.849 76 E CB -0.305 29.396 29.700 0.001 0.000 0.774 76 E HN 0.619 nan 8.360 nan 0.000 0.506 77 A N 0.235 123.058 122.820 0.005 0.000 1.970 77 A HA -0.073 4.247 4.320 0.001 0.000 0.216 77 A C 1.832 179.428 177.584 0.019 0.000 1.170 77 A CA 0.674 52.718 52.037 0.011 0.000 0.645 77 A CB -0.149 18.857 19.000 0.010 0.000 0.816 77 A HN 0.110 nan 8.150 nan 0.000 0.447 78 I N 0.141 120.725 120.570 0.023 0.000 2.252 78 I HA -0.127 4.043 4.170 0.001 0.000 0.245 78 I C 2.242 178.365 176.117 0.011 0.000 1.102 78 I CA 1.239 62.559 61.300 0.034 0.000 1.385 78 I CB -0.568 37.459 38.000 0.045 0.000 1.064 78 I HN 0.216 nan 8.210 nan 0.000 0.414 79 K N 0.324 120.726 120.400 0.003 0.000 2.211 79 K HA -0.203 4.118 4.320 0.001 0.000 0.203 79 K C 1.527 178.122 176.600 -0.009 0.000 1.050 79 K CA 1.241 57.523 56.287 -0.007 0.000 0.945 79 K CB -0.145 32.351 32.500 -0.005 0.000 0.732 79 K HN 0.267 nan 8.250 nan 0.000 0.451 80 D N -0.309 120.089 120.400 -0.002 0.000 2.219 80 D HA -0.108 4.532 4.640 0.001 0.000 0.205 80 D C 1.516 177.813 176.300 -0.005 0.000 0.970 80 D CA 0.800 54.798 54.000 -0.003 0.000 0.851 80 D CB 0.135 40.937 40.800 0.002 0.000 0.943 80 D HN 0.184 nan 8.370 nan 0.000 0.488 81 C N -0.880 118.417 119.300 -0.005 0.000 2.464 81 C HA 0.380 4.841 4.460 0.001 0.000 0.278 81 C C 1.951 176.926 174.990 -0.025 0.000 1.375 81 C CA 0.668 59.681 59.018 -0.009 0.000 1.761 81 C CB -0.810 26.928 27.740 -0.003 0.000 1.944 81 C HN 0.614 nan 8.230 nan 0.000 0.509 82 G N -1.017 107.764 108.800 -0.032 0.000 2.138 82 G HA2 -0.198 3.762 3.960 0.001 0.000 0.193 82 G HA3 -0.198 3.762 3.960 0.001 0.000 0.193 82 G C -0.030 174.825 174.900 -0.075 0.000 0.998 82 G CA -0.108 44.964 45.100 -0.046 0.000 0.668 82 G HN 0.481 nan 8.290 nan 0.000 0.516 83 C N 0.222 119.475 119.300 -0.079 0.000 2.652 83 C HA 0.471 4.931 4.460 0.001 0.000 0.412 83 C C 2.034 176.925 174.990 -0.166 0.000 1.294 83 C CA 0.581 59.521 59.018 -0.130 0.000 2.127 83 C CB 1.398 29.083 27.740 -0.091 0.000 2.691 83 C HN 0.626 nan 8.230 nan 0.000 0.615 84 K N 1.216 121.427 120.400 -0.315 0.000 2.062 84 K HA 0.182 4.502 4.320 0.001 0.000 0.205 84 K C 0.991 177.469 176.600 -0.203 0.000 1.051 84 K CA 1.690 57.778 56.287 -0.332 0.000 0.941 84 K CB -0.187 31.955 32.500 -0.598 0.000 0.719 84 K HN 0.980 nan 8.250 nan 0.000 0.440 85 G N -2.452 106.234 108.800 -0.191 0.000 2.635 85 G HA2 0.352 4.313 3.960 0.001 0.000 0.194 85 G HA3 0.352 4.313 3.960 0.001 0.000 0.194 85 G C -1.199 173.851 174.900 0.250 0.000 1.198 85 G CA 0.091 45.287 45.100 0.161 0.000 0.972 85 G HN 0.121 nan 8.290 nan 0.000 0.520 86 T N -1.187 113.562 114.554 0.325 0.000 2.830 86 T HA 0.536 4.886 4.350 0.001 0.000 0.322 86 T C -2.085 172.689 174.700 0.125 0.000 1.501 86 T CA -0.377 61.846 62.100 0.205 0.000 1.036 86 T CB 1.484 70.424 68.868 0.120 0.000 1.379 86 T HN 0.471 nan 8.240 nan 0.000 0.493 87 L N 4.217 125.499 121.223 0.097 0.000 2.295 87 L HA 0.770 5.110 4.340 0.001 0.000 0.285 87 L C -0.088 176.858 176.870 0.127 0.000 1.035 87 L CA -0.488 54.395 54.840 0.072 0.000 0.806 87 L CB 1.390 43.486 42.059 0.062 0.000 1.214 87 L HN 0.625 nan 8.230 nan 0.000 0.426 88 I N -0.629 120.012 120.570 0.119 0.000 2.969 88 I HA 0.462 4.633 4.170 0.001 0.000 0.307 88 I C 0.176 176.374 176.117 0.135 0.000 1.149 88 I CA -0.973 60.420 61.300 0.156 0.000 1.008 88 I CB 1.991 40.057 38.000 0.110 0.000 1.232 88 I HN 0.721 nan 8.210 nan 0.000 0.435 89 N N 2.284 121.075 118.700 0.152 0.000 2.740 89 N HA -0.226 4.514 4.740 0.001 0.000 0.248 89 N C -0.440 175.123 175.510 0.089 0.000 1.062 89 N CA 0.352 53.462 53.050 0.101 0.000 0.704 89 N CB -0.727 37.796 38.487 0.059 0.000 0.968 89 N HN 0.844 nan 8.380 nan 0.000 0.547 90 H N 0.730 119.821 119.070 0.036 0.000 2.615 90 H HA 0.115 4.672 4.556 0.001 0.000 0.363 90 H C 1.535 176.867 175.328 0.007 0.000 1.148 90 H CA 1.179 57.238 56.048 0.019 0.000 1.401 90 H CB 1.265 31.039 29.762 0.021 0.000 1.461 90 H HN 0.367 nan 8.280 nan 0.000 0.588 91 S N 2.282 117.884 115.700 -0.164 0.000 2.462 91 S HA -0.163 4.307 4.470 0.001 0.000 0.243 91 S C 1.275 175.968 174.600 0.155 0.000 1.003 91 S CA 1.596 59.793 58.200 -0.005 0.000 0.970 91 S CB -0.084 63.061 63.200 -0.093 0.000 0.762 91 S HN 0.730 nan 8.310 nan 0.000 0.510 92 E N 0.505 120.929 120.200 0.373 0.000 2.400 92 E HA 0.243 4.593 4.350 0.001 0.000 0.195 92 E C 0.318 176.950 176.600 0.053 0.000 1.012 92 E CA 0.312 56.802 56.400 0.151 0.000 0.875 92 E CB 0.304 30.038 29.700 0.056 0.000 0.859 92 E HN 0.352 nan 8.360 nan 0.000 0.498 93 K N 1.116 121.561 120.400 0.075 0.000 3.050 93 K HA 0.252 4.573 4.320 0.001 0.000 0.185 93 K C -1.166 175.446 176.600 0.019 0.000 1.147 93 K CA -0.188 56.090 56.287 -0.015 0.000 0.916 93 K CB 0.847 33.276 32.500 -0.118 0.000 1.119 93 K HN -0.105 nan 8.250 nan 0.000 0.605 94 R N 1.805 122.320 120.500 0.025 0.000 2.340 94 R HA 0.337 4.678 4.340 0.001 0.000 0.300 94 R C 0.395 176.714 176.300 0.031 0.000 1.069 94 R CA 0.153 56.273 56.100 0.034 0.000 0.984 94 R CB 0.889 31.202 30.300 0.022 0.000 1.003 94 R HN 0.207 nan 8.270 nan 0.000 0.459 95 M N 2.213 121.847 119.600 0.056 0.000 2.679 95 M HA 0.375 4.856 4.480 0.001 0.000 0.287 95 M C 0.075 176.403 176.300 0.046 0.000 1.202 95 M CA -0.896 54.443 55.300 0.066 0.000 0.911 95 M CB 0.879 33.548 32.600 0.115 0.000 1.556 95 M HN 0.276 nan 8.290 nan 0.000 0.511 96 L N 0.791 122.041 121.223 0.045 0.000 2.466 96 L HA 0.126 4.467 4.340 0.001 0.000 0.257 96 L C 1.339 178.226 176.870 0.029 0.000 1.189 96 L CA -0.220 54.639 54.840 0.032 0.000 0.813 96 L CB 0.278 42.355 42.059 0.029 0.000 1.118 96 L HN 0.707 nan 8.230 nan 0.000 0.471 97 L N 1.353 122.589 121.223 0.022 0.000 2.017 97 L HA -0.200 4.141 4.340 0.001 0.000 0.208 97 L C 2.482 179.363 176.870 0.018 0.000 1.073 97 L CA 1.751 56.602 54.840 0.018 0.000 0.745 97 L CB -0.141 41.926 42.059 0.013 0.000 0.894 97 L HN 0.910 nan 8.230 nan 0.000 0.432 98 A N -0.843 121.987 122.820 0.016 0.000 2.067 98 A HA -0.214 4.106 4.320 0.001 0.000 0.219 98 A C 1.644 179.237 177.584 0.014 0.000 1.158 98 A CA 1.789 53.834 52.037 0.013 0.000 0.661 98 A CB -0.470 18.537 19.000 0.011 0.000 0.801 98 A HN 0.481 nan 8.150 nan 0.000 0.452 99 D N 0.081 120.494 120.400 0.021 0.000 2.137 99 D HA -0.094 4.546 4.640 0.001 0.000 0.202 99 D C 1.931 178.246 176.300 0.024 0.000 0.970 99 D CA 1.525 55.540 54.000 0.024 0.000 0.837 99 D CB -0.308 40.518 40.800 0.043 0.000 0.981 99 D HN 0.678 nan 8.370 nan 0.000 0.475 100 I N -1.187 119.402 120.570 0.032 0.000 2.546 100 I HA -0.054 4.116 4.170 0.001 0.000 0.255 100 I C 2.024 178.152 176.117 0.019 0.000 1.163 100 I CA 1.185 62.504 61.300 0.031 0.000 1.457 100 I CB -0.104 37.919 38.000 0.038 0.000 1.092 100 I HN -0.158 nan 8.210 nan 0.000 0.434 101 E N 2.248 122.457 120.200 0.015 0.000 2.106 101 E HA -0.162 4.188 4.350 0.001 0.000 0.192 101 E C 2.192 178.796 176.600 0.007 0.000 0.984 101 E CA 1.494 57.901 56.400 0.011 0.000 0.806 101 E CB 0.064 29.770 29.700 0.010 0.000 0.750 101 E HN 0.636 nan 8.360 nan 0.000 0.458 102 A N 0.441 123.263 122.820 0.005 0.000 1.970 102 A HA -0.030 4.290 4.320 0.001 0.000 0.216 102 A C 2.461 180.042 177.584 -0.005 0.000 1.170 102 A CA 0.925 52.961 52.037 -0.001 0.000 0.645 102 A CB -0.307 18.690 19.000 -0.006 0.000 0.816 102 A HN 0.165 nan 8.150 nan 0.000 0.447 103 V N -0.145 119.767 119.914 -0.004 0.000 2.358 103 V HA -0.210 3.910 4.120 0.001 0.000 0.246 103 V C 2.329 178.423 176.094 0.000 0.000 1.047 103 V CA 1.827 64.121 62.300 -0.010 0.000 1.035 103 V CB -0.622 31.194 31.823 -0.012 0.000 0.658 103 V HN 0.493 nan 8.190 nan 0.000 0.452 104 I N 0.590 121.165 120.570 0.008 0.000 2.286 104 I HA -0.206 3.964 4.170 0.001 0.000 0.248 104 I C 2.162 178.285 176.117 0.010 0.000 1.115 104 I CA 1.533 62.841 61.300 0.013 0.000 1.392 104 I CB -0.848 37.161 38.000 0.014 0.000 1.065 104 I HN 0.349 nan 8.210 nan 0.000 0.418 105 N N 0.064 118.767 118.700 0.006 0.000 2.142 105 N HA -0.184 4.556 4.740 0.001 0.000 0.186 105 N C 1.760 177.271 175.510 0.003 0.000 1.023 105 N CA 0.963 54.016 53.050 0.004 0.000 0.852 105 N CB -0.013 38.476 38.487 0.002 0.000 0.998 105 N HN 0.355 nan 8.380 nan 0.000 0.424 106 K N 0.359 120.758 120.400 -0.001 0.000 2.097 106 K HA -0.044 4.277 4.320 0.001 0.000 0.205 106 K C 2.151 178.752 176.600 0.001 0.000 1.050 106 K CA 0.871 57.156 56.287 -0.003 0.000 0.938 106 K CB -0.039 32.454 32.500 -0.011 0.000 0.718 106 K HN 0.289 nan 8.250 nan 0.000 0.442 107 C N 1.592 120.895 119.300 0.005 0.000 2.466 107 C HA -0.053 4.407 4.460 0.001 0.000 0.278 107 C C 2.436 177.435 174.990 0.014 0.000 1.288 107 C CA 0.802 59.828 59.018 0.013 0.000 1.722 107 C CB -0.575 27.179 27.740 0.022 0.000 2.017 107 C HN 0.525 nan 8.230 nan 0.000 0.488 108 K N 1.187 121.595 120.400 0.013 0.000 2.365 108 K HA -0.037 4.283 4.320 0.001 0.000 0.199 108 K C 1.230 177.835 176.600 0.009 0.000 1.045 108 K CA 1.546 57.841 56.287 0.013 0.000 0.962 108 K CB -0.510 31.997 32.500 0.013 0.000 0.759 108 K HN 0.596 nan 8.250 nan 0.000 0.469 109 N N 0.611 119.315 118.700 0.006 0.000 2.333 109 N HA 0.059 4.800 4.740 0.001 0.000 0.178 109 N C 1.622 177.134 175.510 0.003 0.000 1.018 109 N CA 0.434 53.486 53.050 0.004 0.000 0.882 109 N CB 0.081 38.570 38.487 0.002 0.000 0.984 109 N HN 0.090 nan 8.380 nan 0.000 0.434 110 L N -0.642 120.583 121.223 0.003 0.000 2.249 110 L HA 0.185 4.525 4.340 0.001 0.000 0.207 110 L C 0.962 177.833 176.870 0.002 0.000 1.090 110 L CA 0.438 55.279 54.840 0.002 0.000 0.802 110 L CB 0.101 42.160 42.059 0.001 0.000 0.947 110 L HN 0.250 nan 8.230 nan 0.000 0.453 111 G N 0.685 109.488 108.800 0.005 0.000 2.237 111 G HA2 -0.154 3.807 3.960 0.001 0.000 0.153 111 G HA3 -0.154 3.807 3.960 0.001 0.000 0.153 111 G C -0.365 174.539 174.900 0.007 0.000 1.039 111 G CA -0.635 44.468 45.100 0.006 0.000 0.719 111 G HN 0.088 nan 8.290 nan 0.000 0.491 112 L N 0.473 121.706 121.223 0.016 0.000 2.317 112 L HA 0.565 4.906 4.340 0.001 0.000 0.281 112 L C 0.711 177.615 176.870 0.057 0.000 1.024 112 L CA -0.884 53.973 54.840 0.028 0.000 0.810 112 L CB 1.814 43.890 42.059 0.028 0.000 1.240 112 L HN 0.317 nan 8.230 nan 0.000 0.427 113 E N 1.797 122.054 120.200 0.095 0.000 2.360 113 E HA 0.136 4.486 4.350 0.001 0.000 0.269 113 E C -0.729 175.958 176.600 0.145 0.000 1.022 113 E CA -0.417 56.069 56.400 0.144 0.000 0.887 113 E CB 0.920 30.778 29.700 0.263 0.000 0.990 113 E HN 0.584 nan 8.360 nan 0.000 0.426 114 T N 2.664 117.269 114.554 0.086 0.000 2.756 114 T HA 0.476 4.826 4.350 0.001 0.000 0.290 114 T C 0.135 174.847 174.700 0.020 0.000 0.985 114 T CA -0.722 61.412 62.100 0.056 0.000 0.955 114 T CB 0.236 69.127 68.868 0.039 0.000 0.930 114 T HN 0.355 nan 8.240 nan 0.000 0.451 115 I N 3.905 124.471 120.570 -0.007 0.000 2.557 115 I HA 0.260 4.430 4.170 0.001 0.000 0.277 115 I C 0.156 176.264 176.117 -0.016 0.000 1.106 115 I CA -1.082 60.184 61.300 -0.056 0.000 1.180 115 I CB 1.231 39.124 38.000 -0.178 0.000 1.392 115 I HN 0.464 nan 8.210 nan 0.000 0.506 116 V N 5.923 125.837 119.914 -0.001 0.000 2.455 116 V HA 0.224 4.345 4.120 0.001 0.000 0.273 116 V C 0.373 176.466 176.094 -0.002 0.000 1.045 116 V CA -0.171 62.137 62.300 0.014 0.000 0.976 116 V CB 0.720 32.553 31.823 0.016 0.000 0.993 116 V HN 0.770 nan 8.190 nan 0.000 0.475 117 C N 5.480 124.781 119.300 0.001 0.000 2.605 117 C HA 0.626 5.086 4.460 0.001 0.000 0.404 117 C C 0.696 175.658 174.990 -0.047 0.000 1.284 117 C CA -0.081 58.911 59.018 -0.045 0.000 2.199 117 C CB 0.506 28.186 27.740 -0.101 0.000 2.647 117 C HN 1.013 nan 8.230 nan 0.000 0.604 118 T N 0.182 114.699 114.554 -0.061 0.000 2.883 118 T HA 0.408 4.758 4.350 0.001 0.000 0.296 118 T C 0.491 175.156 174.700 -0.058 0.000 1.117 118 T CA -0.532 61.540 62.100 -0.046 0.000 1.006 118 T CB 1.061 69.912 68.868 -0.028 0.000 1.191 118 T HN 0.888 nan 8.240 nan 0.000 0.508 119 N N 1.505 120.179 118.700 -0.043 0.000 2.460 119 N HA 0.234 4.974 4.740 0.001 0.000 0.193 119 N C 0.355 175.848 175.510 -0.027 0.000 1.080 119 N CA -0.321 52.704 53.050 -0.042 0.000 0.869 119 N CB 0.375 38.839 38.487 -0.037 0.000 1.201 119 N HN 0.420 nan 8.380 nan 0.000 0.457 120 N N -0.232 118.456 118.700 -0.021 0.000 2.531 120 N HA 0.315 5.056 4.740 0.001 0.000 0.290 120 N C 0.531 176.033 175.510 -0.013 0.000 1.257 120 N CA -0.783 52.258 53.050 -0.014 0.000 0.863 120 N CB 2.075 40.556 38.487 -0.011 0.000 1.320 120 N HN 0.053 nan 8.380 nan 0.000 0.538 121 I N -1.198 119.366 120.570 -0.010 0.000 2.716 121 I HA 0.014 4.185 4.170 0.001 0.000 0.259 121 I C 0.543 176.656 176.117 -0.006 0.000 1.172 121 I CA 1.308 62.604 61.300 -0.008 0.000 1.478 121 I CB -0.312 37.685 38.000 -0.006 0.000 1.104 121 I HN 0.422 nan 8.210 nan 0.000 0.439 122 N N 2.026 120.723 118.700 -0.006 0.000 2.270 122 N HA -0.111 4.629 4.740 0.001 0.000 0.181 122 N C 1.886 177.393 175.510 -0.004 0.000 1.016 122 N CA 2.169 55.216 53.050 -0.004 0.000 0.870 122 N CB -0.334 38.151 38.487 -0.003 0.000 0.979 122 N HN 0.606 nan 8.380 nan 0.000 0.431 123 T N -2.545 112.005 114.554 -0.005 0.000 3.067 123 T HA 0.154 4.504 4.350 0.001 0.000 0.261 123 T C 2.017 176.713 174.700 -0.006 0.000 1.110 123 T CA 0.476 62.573 62.100 -0.005 0.000 1.113 123 T CB -0.008 68.855 68.868 -0.007 0.000 0.917 123 T HN -0.074 nan 8.240 nan 0.000 0.499 124 S N 2.296 117.991 115.700 -0.007 0.000 2.357 124 S HA -0.028 4.442 4.470 0.001 0.000 0.221 124 S C 2.097 176.694 174.600 -0.004 0.000 1.031 124 S CA 1.099 59.295 58.200 -0.007 0.000 0.982 124 S CB -0.215 62.979 63.200 -0.009 0.000 0.853 124 S HN 0.799 nan 8.310 nan 0.000 0.458 125 K N 1.810 122.208 120.400 -0.003 0.000 2.288 125 K HA 0.150 4.470 4.320 0.001 0.000 0.201 125 K C 2.054 178.654 176.600 -0.000 0.000 1.048 125 K CA 1.083 57.369 56.287 -0.001 0.000 0.956 125 K CB -0.304 32.196 32.500 -0.001 0.000 0.746 125 K HN 0.260 nan 8.250 nan 0.000 0.461 126 A N 1.858 124.678 122.820 -0.000 0.000 1.873 126 A HA -0.047 4.273 4.320 0.001 0.000 0.215 126 A C 2.347 179.933 177.584 0.003 0.000 1.186 126 A CA 1.495 53.533 52.037 0.002 0.000 0.616 126 A CB -0.598 18.403 19.000 0.002 0.000 0.823 126 A HN 0.134 nan 8.150 nan 0.000 0.442 127 V N -0.113 119.802 119.914 0.002 0.000 2.809 127 V HA -0.102 4.019 4.120 0.001 0.000 0.256 127 V C 2.856 178.953 176.094 0.004 0.000 1.080 127 V CA 1.312 63.615 62.300 0.004 0.000 1.102 127 V CB -1.132 30.693 31.823 0.004 0.000 0.705 127 V HN 0.579 nan 8.190 nan 0.000 0.475 128 A N 0.402 123.223 122.820 0.002 0.000 2.076 128 A HA -0.066 4.254 4.320 0.001 0.000 0.220 128 A C 2.349 179.936 177.584 0.004 0.000 1.160 128 A CA 1.834 53.872 52.037 0.002 0.000 0.653 128 A CB -0.449 18.552 19.000 0.001 0.000 0.801 128 A HN 0.566 nan 8.150 nan 0.000 0.455 129 A N -0.921 121.902 122.820 0.004 0.000 2.016 129 A HA 0.198 4.519 4.320 0.001 0.000 0.217 129 A C 1.725 179.312 177.584 0.005 0.000 1.162 129 A CA 1.082 53.121 52.037 0.004 0.000 0.662 129 A CB -0.312 18.690 19.000 0.004 0.000 0.812 129 A HN 0.377 nan 8.150 nan 0.000 0.450 130 L N -0.141 121.086 121.223 0.006 0.000 2.478 130 L HA 0.080 4.420 4.340 0.001 0.000 0.223 130 L C 0.688 177.563 176.870 0.008 0.000 1.140 130 L CA 0.934 55.778 54.840 0.007 0.000 0.842 130 L CB -0.665 41.400 42.059 0.009 0.000 0.953 130 L HN 0.291 nan 8.230 nan 0.000 0.452 131 S N -0.514 115.190 115.700 0.007 0.000 3.625 131 S HA -0.087 4.384 4.470 0.001 0.000 0.426 131 S C -1.895 172.711 174.600 0.010 0.000 0.884 131 S CA 0.060 58.264 58.200 0.008 0.000 1.322 131 S CB -1.383 61.821 63.200 0.008 0.000 0.905 131 S HN 0.331 nan 8.310 nan 0.000 0.586 132 P HA 0.475 nan 4.420 nan 0.000 0.306 132 P C 0.436 177.744 177.300 0.014 0.000 1.309 132 P CA -0.338 62.770 63.100 0.013 0.000 0.759 132 P CB 0.911 32.617 31.700 0.011 0.000 1.314 133 D N -1.230 119.181 120.400 0.018 0.000 2.269 133 D HA 0.090 4.731 4.640 0.001 0.000 0.220 133 D C 0.158 176.463 176.300 0.009 0.000 0.962 133 D CA 1.089 55.101 54.000 0.020 0.000 0.884 133 D CB 0.012 40.834 40.800 0.038 0.000 1.023 133 D HN 0.304 nan 8.370 nan 0.000 0.484 134 C N 0.811 120.109 119.300 -0.002 0.000 2.797 134 C HA 0.675 5.136 4.460 0.001 0.000 0.306 134 C C -0.390 174.587 174.990 -0.022 0.000 1.207 134 C CA -1.048 57.959 59.018 -0.019 0.000 1.507 134 C CB 2.216 29.929 27.740 -0.046 0.000 2.028 134 C HN 0.231 nan 8.230 nan 0.000 0.475 135 I N 2.250 122.807 120.570 -0.022 0.000 2.468 135 I HA 0.646 4.817 4.170 0.001 0.000 0.285 135 I C -0.187 175.913 176.117 -0.028 0.000 1.039 135 I CA -0.077 61.210 61.300 -0.021 0.000 1.074 135 I CB 1.084 39.076 38.000 -0.013 0.000 1.228 135 I HN 0.867 nan 8.210 nan 0.000 0.436 136 A N 7.469 130.268 122.820 -0.035 0.000 2.289 136 A HA 0.687 5.007 4.320 0.001 0.000 0.298 136 A C -0.662 176.895 177.584 -0.046 0.000 1.208 136 A CA -0.402 51.611 52.037 -0.040 0.000 0.845 136 A CB 0.886 19.861 19.000 -0.042 0.000 1.125 136 A HN 0.505 nan 8.150 nan 0.000 0.517 137 V N 2.101 121.992 119.914 -0.039 0.000 2.612 137 V HA 0.428 4.548 4.120 0.001 0.000 0.301 137 V C 0.397 176.462 176.094 -0.048 0.000 1.046 137 V CA -0.444 61.832 62.300 -0.041 0.000 0.946 137 V CB 1.523 33.331 31.823 -0.026 0.000 1.003 137 V HN 0.970 nan 8.190 nan 0.000 0.459 138 E N 2.869 123.037 120.200 -0.053 0.000 3.666 138 E HA 0.311 4.662 4.350 0.001 0.000 0.230 138 E C -2.661 173.918 176.600 -0.036 0.000 1.235 138 E CA -1.615 54.753 56.400 -0.053 0.000 1.096 138 E CB 1.500 31.148 29.700 -0.087 0.000 1.287 138 E HN 0.560 nan 8.360 nan 0.000 0.406 139 P HA 0.025 nan 4.420 nan 0.000 0.268 139 P C -2.204 175.088 177.300 -0.015 0.000 1.208 139 P CA -0.620 62.470 63.100 -0.018 0.000 0.777 139 P CB -0.074 31.618 31.700 -0.013 0.000 0.875 153 N N 1.380 120.084 118.700 0.006 0.000 2.314 153 N HA 0.629 5.370 4.740 0.001 0.000 0.304 153 N C -2.773 172.739 175.510 0.002 0.000 1.073 153 N CA -0.958 52.095 53.050 0.005 0.000 0.822 153 N CB 1.269 39.760 38.487 0.007 0.000 1.280 153 N HN 0.217 nan 8.380 nan 0.000 0.489 154 P HA 0.022 nan 4.420 nan 0.000 0.269 154 P C 0.280 177.580 177.300 -0.001 0.000 1.211 154 P CA 0.058 63.157 63.100 -0.001 0.000 0.781 154 P CB 0.575 32.275 31.700 -0.001 0.000 0.877 155 E N 1.050 121.248 120.200 -0.002 0.000 2.651 155 E HA 0.076 4.427 4.350 0.001 0.000 0.213 155 E C 0.382 176.981 176.600 -0.002 0.000 1.028 155 E CA -0.184 56.214 56.400 -0.002 0.000 1.183 155 E CB -0.589 29.109 29.700 -0.003 0.000 1.188 155 E HN 0.277 nan 8.360 nan 0.000 0.444 156 V N -2.085 117.828 119.914 -0.002 0.000 3.605 156 V HA 0.112 4.232 4.120 0.001 0.000 0.284 156 V C 1.691 177.783 176.094 -0.003 0.000 1.386 156 V CA 0.380 62.678 62.300 -0.002 0.000 1.053 156 V CB -0.082 31.740 31.823 -0.003 0.000 0.857 156 V HN 0.139 nan 8.190 nan 0.000 0.436 157 V N -1.698 118.214 119.914 -0.002 0.000 3.444 157 V HA 0.043 4.164 4.120 0.001 0.000 0.271 157 V C 2.045 178.138 176.094 -0.003 0.000 1.188 157 V CA 1.559 63.857 62.300 -0.003 0.000 1.168 157 V CB -1.393 30.428 31.823 -0.003 0.000 0.810 157 V HN 0.619 nan 8.190 nan 0.000 0.500 158 E N 1.872 122.070 120.200 -0.002 0.000 2.333 158 E HA -0.070 4.281 4.350 0.001 0.000 0.198 158 E C 2.251 178.850 176.600 -0.002 0.000 1.007 158 E CA 1.027 57.426 56.400 -0.002 0.000 0.845 158 E CB -0.344 29.355 29.700 -0.001 0.000 0.766 158 E HN 0.741 nan 8.360 nan 0.000 0.507 159 G N 0.766 109.565 108.800 -0.003 0.000 2.443 159 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 159 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 159 G C 1.581 176.479 174.900 -0.003 0.000 1.131 159 G CA 1.043 46.142 45.100 -0.003 0.000 0.775 159 G HN 0.183 nan 8.290 nan 0.000 0.547 160 T N 0.507 115.059 114.554 -0.004 0.000 2.896 160 T HA -0.012 4.338 4.350 0.001 0.000 0.263 160 T C 2.559 177.257 174.700 -0.004 0.000 1.050 160 T CA 0.885 62.982 62.100 -0.005 0.000 1.140 160 T CB 0.004 68.868 68.868 -0.007 0.000 0.877 160 T HN 0.077 nan 8.240 nan 0.000 0.457 161 V N 2.740 122.652 119.914 -0.003 0.000 2.379 161 V HA -0.157 3.964 4.120 0.001 0.000 0.245 161 V C 2.650 178.743 176.094 -0.001 0.000 1.044 161 V CA 1.844 64.143 62.300 -0.002 0.000 1.036 161 V CB -0.644 31.178 31.823 -0.001 0.000 0.664 161 V HN 0.524 nan 8.190 nan 0.000 0.453 162 R N 1.378 121.877 120.500 -0.001 0.000 2.148 162 R HA 0.044 4.385 4.340 0.001 0.000 0.223 162 R C 2.097 178.397 176.300 -0.001 0.000 1.088 162 R CA 1.412 57.512 56.100 -0.001 0.000 0.985 162 R CB -0.566 29.734 30.300 -0.001 0.000 0.880 162 R HN 0.374 nan 8.270 nan 0.000 0.451 163 A N 1.218 124.037 122.820 -0.002 0.000 1.929 163 A HA 0.030 4.351 4.320 0.001 0.000 0.216 163 A C 2.259 179.843 177.584 -0.001 0.000 1.176 163 A CA 1.120 53.156 52.037 -0.002 0.000 0.628 163 A CB -0.216 18.782 19.000 -0.002 0.000 0.816 163 A HN 0.167 nan 8.150 nan 0.000 0.444 164 V N 0.322 120.235 119.914 -0.002 0.000 2.488 164 V HA -0.114 4.007 4.120 0.001 0.000 0.246 164 V C 1.915 178.009 176.094 0.000 0.000 1.046 164 V CA 1.655 63.955 62.300 -0.001 0.000 1.053 164 V CB -0.455 31.366 31.823 -0.002 0.000 0.679 164 V HN 0.347 nan 8.190 nan 0.000 0.458 165 K N 0.245 120.646 120.400 0.000 0.000 2.525 165 K HA -0.029 4.292 4.320 0.001 0.000 0.192 165 K C 1.745 178.345 176.600 0.001 0.000 1.029 165 K CA 0.470 56.758 56.287 0.001 0.000 1.029 165 K CB 0.060 32.561 32.500 0.001 0.000 0.814 165 K HN 0.489 nan 8.250 nan 0.000 0.503 166 E N 0.430 120.631 120.200 0.001 0.000 2.190 166 E HA 0.029 4.379 4.350 0.001 0.000 0.191 166 E C 1.380 177.981 176.600 0.001 0.000 0.978 166 E CA 0.510 56.911 56.400 0.001 0.000 0.839 166 E CB 0.137 29.838 29.700 0.000 0.000 0.787 166 E HN 0.050 nan 8.360 nan 0.000 0.473 167 I N 0.245 120.815 120.570 0.001 0.000 2.494 167 I HA 0.114 4.285 4.170 0.001 0.000 0.250 167 I C 0.135 176.253 176.117 0.002 0.000 1.112 167 I CA 0.648 61.949 61.300 0.002 0.000 1.438 167 I CB 0.052 38.053 38.000 0.002 0.000 1.111 167 I HN -0.019 nan 8.210 nan 0.000 0.431 168 N N -0.607 118.094 118.700 0.003 0.000 2.572 168 N HA 0.148 4.888 4.740 0.001 0.000 0.287 168 N C 0.370 175.882 175.510 0.003 0.000 1.136 168 N CA -0.276 52.776 53.050 0.003 0.000 0.900 168 N CB 0.839 39.328 38.487 0.004 0.000 1.484 168 N HN 0.005 nan 8.380 nan 0.000 0.526 169 K N 0.985 121.387 120.400 0.004 0.000 2.525 169 K HA 0.123 4.443 4.320 0.001 0.000 0.192 169 K C -0.045 176.558 176.600 0.005 0.000 1.029 169 K CA 0.931 57.220 56.287 0.004 0.000 1.029 169 K CB 0.383 32.885 32.500 0.004 0.000 0.814 169 K HN 0.392 nan 8.250 nan 0.000 0.503 170 D N 0.671 121.074 120.400 0.005 0.000 2.366 170 D HA 0.018 4.659 4.640 0.001 0.000 0.205 170 D C -0.266 176.038 176.300 0.007 0.000 1.022 170 D CA 0.238 54.242 54.000 0.007 0.000 0.868 170 D CB 0.540 41.345 40.800 0.008 0.000 0.953 170 D HN -0.002 nan 8.370 nan 0.000 0.514 171 V N 3.563 123.480 119.914 0.006 0.000 2.387 171 V HA 0.014 4.134 4.120 0.001 0.000 0.260 171 V C 0.184 176.279 176.094 0.003 0.000 1.054 171 V CA -0.440 61.862 62.300 0.005 0.000 0.967 171 V CB 0.116 31.941 31.823 0.004 0.000 1.036 171 V HN 0.050 nan 8.190 nan 0.000 0.481 172 K N 4.570 124.971 120.400 0.003 0.000 2.298 172 K HA 0.535 4.856 4.320 0.001 0.000 0.280 172 K C -0.662 175.935 176.600 -0.004 0.000 1.032 172 K CA -0.485 55.803 56.287 0.001 0.000 0.958 172 K CB 0.731 33.233 32.500 0.003 0.000 0.978 172 K HN 0.295 nan 8.250 nan 0.000 0.472 173 V N 4.180 124.091 119.914 -0.005 0.000 2.509 173 V HA 0.336 4.456 4.120 0.001 0.000 0.284 173 V C -0.093 175.995 176.094 -0.010 0.000 1.047 173 V CA -0.820 61.475 62.300 -0.008 0.000 0.952 173 V CB 0.539 32.358 31.823 -0.006 0.000 0.988 173 V HN 0.594 nan 8.190 nan 0.000 0.469 174 L N 3.837 125.050 121.223 -0.016 0.000 2.362 174 L HA 0.571 4.912 4.340 0.001 0.000 0.271 174 L C -0.454 176.406 176.870 -0.016 0.000 1.002 174 L CA -0.359 54.470 54.840 -0.018 0.000 0.818 174 L CB 1.967 44.009 42.059 -0.029 0.000 1.298 174 L HN 0.679 nan 8.230 nan 0.000 0.420 175 C N 1.762 121.055 119.300 -0.011 0.000 2.295 175 C HA 0.783 5.243 4.460 0.001 0.000 0.331 175 C C 0.924 175.909 174.990 -0.008 0.000 1.280 175 C CA -0.101 58.912 59.018 -0.009 0.000 1.746 175 C CB -0.055 27.683 27.740 -0.002 0.000 2.328 175 C HN 0.990 nan 8.230 nan 0.000 0.521 176 G N 3.539 112.332 108.800 -0.012 0.000 4.885 176 G HA2 0.561 4.522 3.960 0.001 0.000 0.263 176 G HA3 0.561 4.522 3.960 0.001 0.000 0.263 176 G C 0.205 175.103 174.900 -0.003 0.000 1.168 176 G CA 0.606 45.703 45.100 -0.004 0.000 0.906 176 G HN 1.230 nan 8.290 nan 0.000 0.575 177 A N -0.556 122.263 122.820 -0.001 0.000 1.621 177 A HA 0.554 4.875 4.320 0.001 0.000 0.212 177 A C 1.653 179.240 177.584 0.005 0.000 1.760 177 A CA 0.878 52.916 52.037 0.001 0.000 1.251 177 A CB -0.185 18.810 19.000 -0.008 0.000 1.168 177 A HN 0.799 nan 8.150 nan 0.000 0.463 178 G N 1.001 109.803 108.800 0.003 0.000 3.741 178 G HA2 0.478 4.438 3.960 0.001 0.000 0.263 178 G HA3 0.478 4.438 3.960 0.001 0.000 0.263 178 G C -0.321 174.585 174.900 0.009 0.000 1.175 178 G CA 0.134 45.237 45.100 0.006 0.000 1.642 178 G HN 0.190 nan 8.290 nan 0.000 0.644 179 I N 0.379 120.954 120.570 0.009 0.000 2.466 179 I HA 0.414 4.585 4.170 0.001 0.000 0.289 179 I C 0.362 176.482 176.117 0.005 0.000 1.026 179 I CA -0.523 60.783 61.300 0.009 0.000 1.078 179 I CB 1.468 39.473 38.000 0.009 0.000 1.249 179 I HN 0.148 nan 8.210 nan 0.000 0.429 180 S N 5.040 120.743 115.700 0.005 0.000 3.330 180 S HA 0.267 4.738 4.470 0.001 0.000 0.259 180 S C 0.292 174.888 174.600 -0.007 0.000 1.095 180 S CA 0.074 58.273 58.200 -0.002 0.000 0.841 180 S CB 0.592 63.792 63.200 0.001 0.000 0.890 180 S HN 0.631 nan 8.310 nan 0.000 0.446 181 K N 0.068 120.469 120.400 0.001 0.000 2.349 181 K HA 0.597 4.918 4.320 0.001 0.000 0.243 181 K C 1.395 177.994 176.600 -0.002 0.000 1.058 181 K CA -0.148 56.135 56.287 -0.006 0.000 0.871 181 K CB -0.200 32.301 32.500 0.002 0.000 1.337 181 K HN 0.125 nan 8.250 nan 0.000 0.469 182 G N 0.897 109.676 108.800 -0.035 0.000 2.469 182 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 182 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 182 G C 0.806 175.751 174.900 0.075 0.000 1.150 182 G CA 1.096 46.163 45.100 -0.055 0.000 0.763 182 G HN 0.766 nan 8.290 nan 0.000 0.561 183 E N 0.554 120.837 120.200 0.138 0.000 2.510 183 E HA -0.009 4.342 4.350 0.001 0.000 0.202 183 E C 0.730 177.397 176.600 0.112 0.000 1.072 183 E CA 0.762 57.285 56.400 0.206 0.000 0.883 183 E CB 0.100 29.905 29.700 0.177 0.000 0.818 183 E HN 0.406 nan 8.360 nan 0.000 0.548 184 D N -0.249 120.196 120.400 0.074 0.000 2.479 184 D HA 0.035 4.675 4.640 0.001 0.000 0.216 184 D C 1.645 177.971 176.300 0.043 0.000 1.110 184 D CA 0.148 54.177 54.000 0.048 0.000 0.841 184 D CB 0.796 41.614 40.800 0.029 0.000 1.040 184 D HN 0.062 nan 8.370 nan 0.000 0.505 185 V N 1.561 121.505 119.914 0.051 0.000 2.379 185 V HA -0.165 3.955 4.120 0.001 0.000 0.243 185 V C 2.462 178.587 176.094 0.053 0.000 1.035 185 V CA 1.578 63.903 62.300 0.041 0.000 1.035 185 V CB -0.221 31.620 31.823 0.030 0.000 0.673 185 V HN 0.068 nan 8.190 nan 0.000 0.457 186 K N 1.361 121.812 120.400 0.085 0.000 2.167 186 K HA 0.042 4.363 4.320 0.001 0.000 0.203 186 K C 2.027 178.658 176.600 0.053 0.000 1.052 186 K CA 1.429 57.765 56.287 0.083 0.000 0.956 186 K CB -0.392 32.191 32.500 0.139 0.000 0.735 186 K HN 0.304 nan 8.250 nan 0.000 0.451 187 A N 0.911 123.762 122.820 0.051 0.000 2.019 187 A HA -0.040 4.281 4.320 0.001 0.000 0.219 187 A C 2.329 179.926 177.584 0.020 0.000 1.164 187 A CA 1.717 53.770 52.037 0.027 0.000 0.644 187 A CB -0.783 18.232 19.000 0.026 0.000 0.805 187 A HN 0.515 nan 8.150 nan 0.000 0.449 188 A N 0.176 123.011 122.820 0.024 0.000 1.874 188 A HA 0.152 4.472 4.320 0.001 0.000 0.214 188 A C 1.981 179.574 177.584 0.015 0.000 1.189 188 A CA 1.343 53.390 52.037 0.017 0.000 0.615 188 A CB -0.627 18.382 19.000 0.016 0.000 0.830 188 A HN 0.966 nan 8.150 nan 0.000 0.443 189 L N -2.512 118.723 121.223 0.020 0.000 2.478 189 L HA 0.138 4.479 4.340 0.001 0.000 0.223 189 L C 0.833 177.712 176.870 0.016 0.000 1.140 189 L CA 1.637 56.488 54.840 0.018 0.000 0.842 189 L CB -0.562 41.511 42.059 0.023 0.000 0.953 189 L HN 0.059 nan 8.230 nan 0.000 0.452 190 D N 0.428 120.838 120.400 0.015 0.000 2.355 190 D HA 0.082 4.722 4.640 0.001 0.000 0.218 190 D C 1.866 178.170 176.300 0.005 0.000 1.004 190 D CA 0.872 54.878 54.000 0.010 0.000 0.880 190 D CB 0.312 41.116 40.800 0.006 0.000 0.911 190 D HN 0.469 nan 8.370 nan 0.000 0.528 191 L N -1.132 120.094 121.223 0.006 0.000 2.640 191 L HA 0.289 4.629 4.340 0.001 0.000 0.230 191 L C 1.483 178.355 176.870 0.003 0.000 1.123 191 L CA 0.239 55.081 54.840 0.003 0.000 0.900 191 L CB 0.620 42.681 42.059 0.003 0.000 1.146 191 L HN 0.062 nan 8.230 nan 0.000 0.484 192 G N -0.125 108.678 108.800 0.004 0.000 2.260 192 G HA2 -0.166 3.795 3.960 0.001 0.000 0.179 192 G HA3 -0.166 3.795 3.960 0.001 0.000 0.179 192 G C 0.381 175.283 174.900 0.004 0.000 1.002 192 G CA -0.208 44.894 45.100 0.004 0.000 0.677 192 G HN 0.346 nan 8.290 nan 0.000 0.486 193 A N 0.387 123.210 122.820 0.005 0.000 2.477 193 A HA 0.630 4.951 4.320 0.001 0.000 0.246 193 A C 0.667 178.255 177.584 0.006 0.000 1.078 193 A CA 0.854 52.893 52.037 0.004 0.000 0.770 193 A CB 0.186 19.188 19.000 0.004 0.000 1.011 193 A HN 0.439 nan 8.150 nan 0.000 0.494 194 E N 0.983 121.185 120.200 0.004 0.000 2.685 194 E HA 0.426 4.777 4.350 0.001 0.000 0.208 194 E C 0.337 176.940 176.600 0.005 0.000 0.996 194 E CA 0.335 56.739 56.400 0.006 0.000 1.054 194 E CB 0.743 30.447 29.700 0.006 0.000 1.075 194 E HN 0.958 nan 8.360 nan 0.000 0.460 195 G N -0.235 108.567 108.800 0.002 0.000 2.338 195 G HA2 0.346 4.306 3.960 0.001 0.000 0.295 195 G HA3 0.346 4.306 3.960 0.001 0.000 0.295 195 G C -1.682 173.216 174.900 -0.003 0.000 1.461 195 G CA -0.642 44.458 45.100 -0.001 0.000 0.817 195 G HN -0.014 nan 8.290 nan 0.000 0.556 196 V N 0.345 120.257 119.914 -0.003 0.000 2.760 196 V HA 0.742 4.862 4.120 0.001 0.000 0.309 196 V C -0.590 175.502 176.094 -0.003 0.000 1.077 196 V CA -0.718 61.581 62.300 -0.001 0.000 0.910 196 V CB 1.912 33.738 31.823 0.006 0.000 1.008 196 V HN 0.849 nan 8.190 nan 0.000 0.424 197 L N 6.090 127.313 121.223 0.000 0.000 2.381 197 L HA 0.822 5.162 4.340 0.001 0.000 0.274 197 L C -1.476 175.412 176.870 0.030 0.000 0.988 197 L CA -0.452 54.394 54.840 0.010 0.000 0.824 197 L CB 1.521 43.581 42.059 0.001 0.000 1.263 197 L HN 0.708 nan 8.230 nan 0.000 0.410 198 L N 3.356 124.604 121.223 0.042 0.000 2.502 198 L HA 1.018 5.359 4.340 0.001 0.000 0.253 198 L C -0.348 176.556 176.870 0.056 0.000 1.070 198 L CA -0.115 54.752 54.840 0.044 0.000 0.871 198 L CB 1.153 43.223 42.059 0.018 0.000 1.487 198 L HN 0.482 nan 8.230 nan 0.000 0.408 199 A N -0.048 122.797 122.820 0.041 0.000 1.761 199 A HA 0.322 4.642 4.320 0.001 0.000 0.168 199 A C 1.649 179.171 177.584 -0.103 0.000 1.884 199 A CA 0.807 52.860 52.037 0.027 0.000 1.217 199 A CB -0.884 18.200 19.000 0.140 0.000 0.934 199 A HN 1.023 nan 8.150 nan 0.000 0.682 200 S N 0.516 116.144 115.700 -0.120 0.000 2.400 200 S HA -0.028 4.442 4.470 0.001 0.000 0.232 200 S C 1.920 176.417 174.600 -0.171 0.000 1.025 200 S CA 1.754 59.807 58.200 -0.245 0.000 0.993 200 S CB -1.161 61.952 63.200 -0.145 0.000 0.808 200 S HN 1.178 nan 8.310 nan 0.000 0.478 201 G N 0.439 109.181 108.800 -0.096 0.000 2.501 201 G HA2 -0.019 3.941 3.960 0.001 0.000 0.220 201 G HA3 -0.019 3.941 3.960 0.001 0.000 0.220 201 G C 1.201 176.048 174.900 -0.089 0.000 1.114 201 G CA 1.115 46.170 45.100 -0.075 0.000 0.757 201 G HN 0.558 nan 8.290 nan 0.000 0.559 202 V N -0.906 118.940 119.914 -0.114 0.000 3.219 202 V HA 0.056 4.176 4.120 0.001 0.000 0.240 202 V C 2.610 178.603 176.094 -0.169 0.000 1.222 202 V CA 0.373 62.604 62.300 -0.116 0.000 1.181 202 V CB 0.698 32.468 31.823 -0.088 0.000 0.941 202 V HN 0.158 nan 8.190 nan 0.000 0.471 203 V N 2.042 121.809 119.914 -0.245 0.000 2.307 203 V HA -0.251 3.869 4.120 0.001 0.000 0.245 203 V C 2.533 178.462 176.094 -0.274 0.000 1.045 203 V CA 2.654 64.761 62.300 -0.320 0.000 1.024 203 V CB -0.801 30.737 31.823 -0.475 0.000 0.651 203 V HN 0.748 nan 8.190 nan 0.000 0.449 204 K N 1.713 121.945 120.400 -0.281 0.000 2.057 204 K HA 0.056 4.377 4.320 0.001 0.000 0.206 204 K C 1.214 177.734 176.600 -0.133 0.000 1.050 204 K CA 1.050 57.213 56.287 -0.206 0.000 0.935 204 K CB -0.542 31.842 32.500 -0.194 0.000 0.715 204 K HN 0.327 nan 8.250 nan 0.000 0.439 205 A N 2.523 125.270 122.820 -0.121 0.000 2.610 205 A HA -0.127 4.194 4.320 0.001 0.000 0.250 205 A C 0.870 178.410 177.584 -0.074 0.000 0.978 205 A CA 0.309 52.294 52.037 -0.086 0.000 0.827 205 A CB 0.135 19.087 19.000 -0.081 0.000 0.867 205 A HN 0.380 nan 8.150 nan 0.000 0.495 206 K N 1.143 121.509 120.400 -0.057 0.000 2.074 206 K HA -0.195 4.126 4.320 0.001 0.000 0.209 206 K C 0.588 177.161 176.600 -0.045 0.000 1.048 206 K CA 1.997 58.256 56.287 -0.046 0.000 0.926 206 K CB -0.246 32.233 32.500 -0.036 0.000 0.713 206 K HN 0.995 nan 8.250 nan 0.000 0.444 207 N N -1.227 117.446 118.700 -0.045 0.000 2.491 207 N HA 0.101 4.842 4.740 0.001 0.000 0.274 207 N C 0.477 175.959 175.510 -0.046 0.000 1.023 207 N CA -0.317 52.709 53.050 -0.040 0.000 0.902 207 N CB 1.830 40.297 38.487 -0.032 0.000 1.267 207 N HN -0.345 nan 8.380 nan 0.000 0.503 208 V N 2.441 122.325 119.914 -0.050 0.000 2.343 208 V HA -0.189 3.931 4.120 0.001 0.000 0.247 208 V C 2.208 178.277 176.094 -0.041 0.000 1.051 208 V CA 1.833 64.101 62.300 -0.054 0.000 1.036 208 V CB -0.839 30.949 31.823 -0.057 0.000 0.654 208 V HN 0.788 nan 8.190 nan 0.000 0.451 209 E N 0.085 120.266 120.200 -0.033 0.000 2.058 209 E HA -0.302 4.049 4.350 0.001 0.000 0.194 209 E C 2.233 178.814 176.600 -0.031 0.000 0.997 209 E CA 1.683 58.067 56.400 -0.027 0.000 0.801 209 E CB -0.077 29.610 29.700 -0.022 0.000 0.746 209 E HN 0.685 nan 8.360 nan 0.000 0.450 210 E N 0.199 120.379 120.200 -0.034 0.000 2.106 210 E HA -0.148 4.202 4.350 0.001 0.000 0.192 210 E C 1.712 178.287 176.600 -0.042 0.000 0.984 210 E CA 1.312 57.689 56.400 -0.037 0.000 0.806 210 E CB -0.215 29.464 29.700 -0.035 0.000 0.750 210 E HN 0.280 nan 8.360 nan 0.000 0.458 211 A N 0.619 123.413 122.820 -0.043 0.000 1.902 211 A HA -0.124 4.197 4.320 0.001 0.000 0.217 211 A C 2.285 179.843 177.584 -0.044 0.000 1.181 211 A CA 1.567 53.576 52.037 -0.046 0.000 0.623 211 A CB -0.618 18.350 19.000 -0.054 0.000 0.818 211 A HN 0.389 nan 8.150 nan 0.000 0.443 212 I N -1.427 119.120 120.570 -0.039 0.000 2.406 212 I HA -0.155 4.016 4.170 0.001 0.000 0.249 212 I C 2.644 178.737 176.117 -0.039 0.000 1.122 212 I CA 0.827 62.108 61.300 -0.032 0.000 1.431 212 I CB -0.319 37.668 38.000 -0.021 0.000 1.087 212 I HN 0.252 nan 8.210 nan 0.000 0.424 213 R N 0.544 121.018 120.500 -0.045 0.000 2.148 213 R HA -0.166 4.174 4.340 0.001 0.000 0.223 213 R C 2.141 178.391 176.300 -0.082 0.000 1.088 213 R CA 0.993 57.058 56.100 -0.057 0.000 0.985 213 R CB -0.147 30.122 30.300 -0.052 0.000 0.880 213 R HN 0.231 nan 8.270 nan 0.000 0.451 214 E N 1.353 121.508 120.200 -0.075 0.000 2.110 214 E HA -0.136 4.215 4.350 0.001 0.000 0.193 214 E C 1.756 178.295 176.600 -0.102 0.000 0.988 214 E CA 1.171 57.516 56.400 -0.091 0.000 0.804 214 E CB -0.180 29.482 29.700 -0.064 0.000 0.745 214 E HN 0.247 nan 8.360 nan 0.000 0.458 215 L N 0.987 122.167 121.223 -0.071 0.000 2.093 215 L HA -0.037 4.303 4.340 0.001 0.000 0.208 215 L C 1.322 178.155 176.870 -0.061 0.000 1.085 215 L CA 0.581 55.389 54.840 -0.054 0.000 0.755 215 L CB -0.757 41.283 42.059 -0.031 0.000 0.904 215 L HN 0.253 nan 8.230 nan 0.000 0.435 216 I N 0.098 120.624 120.570 -0.073 0.000 2.668 216 I HA 0.112 4.282 4.170 0.001 0.000 0.309 216 I C -0.294 175.762 176.117 -0.103 0.000 1.195 216 I CA 0.018 61.278 61.300 -0.067 0.000 1.919 216 I CB -0.916 37.051 38.000 -0.055 0.000 1.551 216 I HN 0.171 nan 8.210 nan 0.000 0.908 217 K N 4.999 125.361 120.400 -0.064 0.000 3.733 217 K HA 0.058 4.379 4.320 0.001 0.000 0.880 217 K C -0.846 175.744 176.600 -0.017 0.000 1.933 217 K CA -0.035 56.248 56.287 -0.008 0.000 1.500 217 K CB -0.392 32.118 32.500 0.016 0.000 3.255 217 K HN 0.689 nan 8.250 nan 0.000 0.118 218 F N 0.000 119.950 119.950 -0.001 0.000 2.286 218 F HA 0.000 4.527 4.527 0.001 0.000 0.279 218 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 218 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 218 F HN 0.000 nan 8.300 nan 0.000 0.574