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 2i2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGNGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG HLGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYG XXKKEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIED 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 2.673 123.047 120.400 -0.043 0.000 2.368 2 K HA 0.519 4.842 4.320 0.005 0.000 0.282 2 K C -1.368 175.160 176.600 -0.120 0.000 1.035 2 K CA 0.049 56.284 56.287 -0.086 0.000 0.973 2 K CB 0.577 32.999 32.500 -0.129 0.000 0.957 2 K HN 0.631 nan 8.250 nan 0.000 0.474 3 Y N 0.150 120.230 120.300 -0.367 0.000 2.625 3 Y HA 0.626 5.179 4.550 0.005 0.000 0.338 3 Y C -1.094 174.418 175.900 -0.646 0.000 1.123 3 Y CA -1.688 56.131 58.100 -0.468 0.000 1.046 3 Y CB 1.132 39.283 38.460 -0.515 0.000 1.299 3 Y HN 0.513 nan 8.280 nan 0.000 0.464 4 M N 1.699 120.917 119.600 -0.637 0.000 2.618 4 M HA 0.800 5.284 4.480 0.005 0.000 0.281 4 M C -2.254 173.957 176.300 -0.149 0.000 1.267 4 M CA -0.926 53.868 55.300 -0.844 0.000 0.845 4 M CB 2.337 34.511 32.600 -0.709 0.000 1.732 4 M HN 0.552 nan 8.290 nan 0.000 0.461 5 I N 1.285 121.910 120.570 0.091 0.000 2.466 5 I HA 0.586 4.759 4.170 0.005 0.000 0.289 5 I C -0.544 175.705 176.117 0.220 0.000 1.026 5 I CA -0.781 60.660 61.300 0.236 0.000 1.078 5 I CB 2.476 40.692 38.000 0.360 0.000 1.249 5 I HN 0.948 nan 8.210 nan 0.000 0.429 6 T N 1.342 116.006 114.554 0.183 0.000 2.867 6 T HA 0.548 4.901 4.350 0.005 0.000 0.282 6 T C -0.260 174.534 174.700 0.157 0.000 1.000 6 T CA -0.696 61.505 62.100 0.169 0.000 1.042 6 T CB 1.918 70.883 68.868 0.161 0.000 0.973 6 T HN 0.513 nan 8.240 nan 0.000 0.465 7 S N 0.700 116.479 115.700 0.132 0.000 2.536 7 S HA 0.359 4.832 4.470 0.005 0.000 0.298 7 S C 1.064 175.722 174.600 0.097 0.000 1.083 7 S CA -0.961 57.307 58.200 0.114 0.000 0.995 7 S CB 1.615 64.873 63.200 0.096 0.000 1.058 7 S HN 0.908 nan 8.310 nan 0.000 0.488 8 K N 2.537 122.993 120.400 0.093 0.000 2.211 8 K HA -0.055 4.269 4.320 0.005 0.000 0.204 8 K C 1.229 177.863 176.600 0.057 0.000 1.047 8 K CA 1.681 58.013 56.287 0.076 0.000 0.935 8 K CB -0.661 31.883 32.500 0.074 0.000 0.728 8 K HN 1.189 nan 8.250 nan 0.000 0.452 9 G N 1.667 110.500 108.800 0.054 0.000 2.176 9 G HA2 -0.223 3.740 3.960 0.005 0.000 0.232 9 G HA3 -0.223 3.740 3.960 0.005 0.000 0.232 9 G C -0.282 174.638 174.900 0.033 0.000 0.986 9 G CA 0.326 45.451 45.100 0.043 0.000 0.643 9 G HN 0.623 nan 8.290 nan 0.000 0.522 10 D N 0.222 120.641 120.400 0.032 0.000 2.383 10 D HA 0.349 4.992 4.640 0.005 0.000 0.248 10 D C 1.165 177.479 176.300 0.022 0.000 1.170 10 D CA -0.097 53.917 54.000 0.024 0.000 0.977 10 D CB 0.601 41.414 40.800 0.021 0.000 1.120 10 D HN 0.214 nan 8.370 nan 0.000 0.481 11 E N -0.250 119.959 120.200 0.016 0.000 2.077 11 E HA -0.265 4.088 4.350 0.005 0.000 0.193 11 E C 1.779 178.387 176.600 0.013 0.000 0.989 11 E CA 1.197 57.605 56.400 0.013 0.000 0.800 11 E CB 0.064 29.768 29.700 0.008 0.000 0.746 11 E HN 0.522 nan 8.360 nan 0.000 0.452 12 K N 0.062 120.469 120.400 0.011 0.000 2.020 12 K HA -0.170 4.153 4.320 0.005 0.000 0.212 12 K C 2.220 178.830 176.600 0.017 0.000 1.050 12 K CA 2.025 58.317 56.287 0.008 0.000 0.929 12 K CB -0.121 32.381 32.500 0.003 0.000 0.714 12 K HN -0.010 nan 8.250 nan 0.000 0.443 13 S N 1.000 116.717 115.700 0.028 0.000 2.383 13 S HA -0.106 4.367 4.470 0.005 0.000 0.227 13 S C 1.388 176.017 174.600 0.048 0.000 1.026 13 S CA 1.365 59.591 58.200 0.044 0.000 0.981 13 S CB -0.339 62.896 63.200 0.059 0.000 0.818 13 S HN 0.384 nan 8.310 nan 0.000 0.472 14 D N 1.673 122.097 120.400 0.040 0.000 2.097 14 D HA -0.035 4.608 4.640 0.005 0.000 0.195 14 D C 1.865 178.184 176.300 0.032 0.000 0.989 14 D CA 0.835 54.858 54.000 0.039 0.000 0.827 14 D CB -0.372 40.445 40.800 0.029 0.000 0.966 14 D HN 0.286 nan 8.370 nan 0.000 0.456 15 L N -0.081 121.155 121.223 0.021 0.000 2.093 15 L HA -0.130 4.213 4.340 0.005 0.000 0.208 15 L C 2.327 179.203 176.870 0.011 0.000 1.085 15 L CA 0.310 55.157 54.840 0.012 0.000 0.755 15 L CB -0.229 41.832 42.059 0.004 0.000 0.904 15 L HN 0.060 nan 8.230 nan 0.000 0.435 16 L N 0.112 121.344 121.223 0.014 0.000 2.046 16 L HA -0.211 4.132 4.340 0.005 0.000 0.208 16 L C 2.760 179.645 176.870 0.025 0.000 1.077 16 L CA 1.664 56.509 54.840 0.008 0.000 0.747 16 L CB -0.573 41.494 42.059 0.013 0.000 0.896 16 L HN 0.156 nan 8.230 nan 0.000 0.432 17 R N -0.785 119.749 120.500 0.056 0.000 2.073 17 R HA -0.158 4.185 4.340 0.005 0.000 0.234 17 R C 2.289 178.643 176.300 0.090 0.000 1.134 17 R CA 1.754 57.914 56.100 0.100 0.000 0.952 17 R CB -0.386 29.984 30.300 0.118 0.000 0.850 17 R HN 0.395 nan 8.270 nan 0.000 0.433 18 L N 0.897 122.151 121.223 0.051 0.000 2.042 18 L HA -0.209 4.134 4.340 0.005 0.000 0.210 18 L C 2.188 179.072 176.870 0.024 0.000 1.076 18 L CA 1.268 56.128 54.840 0.034 0.000 0.749 18 L CB -0.632 41.435 42.059 0.013 0.000 0.893 18 L HN 0.297 nan 8.230 nan 0.000 0.432 19 N N -0.158 118.543 118.700 0.001 0.000 2.166 19 N HA -0.152 4.592 4.740 0.005 0.000 0.186 19 N C 1.889 177.356 175.510 -0.071 0.000 1.019 19 N CA 1.364 54.396 53.050 -0.031 0.000 0.856 19 N CB -0.142 38.319 38.487 -0.044 0.000 0.993 19 N HN 0.291 nan 8.380 nan 0.000 0.426 20 M N -0.197 119.358 119.600 -0.074 0.000 2.132 20 M HA -0.056 4.427 4.480 0.005 0.000 0.263 20 M C 1.893 178.138 176.300 -0.092 0.000 1.065 20 M CA 1.099 56.274 55.300 -0.209 0.000 1.122 20 M CB -0.261 32.265 32.600 -0.123 0.000 1.365 20 M HN 0.076 nan 8.290 nan 0.000 0.411 21 I N 0.313 120.996 120.570 0.189 0.000 2.226 21 I HA -0.267 3.906 4.170 0.005 0.000 0.245 21 I C 2.743 178.987 176.117 0.212 0.000 1.100 21 I CA 1.296 62.811 61.300 0.359 0.000 1.374 21 I CB -0.609 37.548 38.000 0.262 0.000 1.057 21 I HN 0.250 nan 8.210 nan 0.000 0.413 22 A N 0.899 123.769 122.820 0.083 0.000 1.908 22 A HA -0.145 4.178 4.320 0.005 0.000 0.218 22 A C 2.441 180.037 177.584 0.020 0.000 1.181 22 A CA 2.006 54.068 52.037 0.041 0.000 0.627 22 A CB -1.444 17.558 19.000 0.004 0.000 0.818 22 A HN 0.472 nan 8.150 nan 0.000 0.445 23 G N -1.503 107.265 108.800 -0.053 0.000 2.402 23 G HA2 -0.146 3.817 3.960 0.005 0.000 0.216 23 G HA3 -0.146 3.817 3.960 0.005 0.000 0.216 23 G C 1.419 176.345 174.900 0.044 0.000 1.162 23 G CA 0.887 45.935 45.100 -0.087 0.000 0.777 23 G HN 0.501 nan 8.290 nan 0.000 0.539 24 F N 1.432 121.448 119.950 0.110 0.000 2.269 24 F HA 0.023 4.552 4.527 0.005 0.000 0.301 24 F C 2.852 178.761 175.800 0.182 0.000 1.082 24 F CA 0.244 58.321 58.000 0.127 0.000 1.360 24 F CB 0.034 38.969 39.000 -0.108 0.000 1.041 24 F HN 0.231 nan 8.300 nan 0.000 0.512 25 G N -0.213 108.761 108.800 0.288 0.000 2.479 25 G HA2 -0.204 3.759 3.960 0.005 0.000 0.220 25 G HA3 -0.204 3.759 3.960 0.005 0.000 0.220 25 G C 1.284 176.231 174.900 0.078 0.000 1.115 25 G CA 0.588 45.791 45.100 0.173 0.000 0.757 25 G HN 0.268 nan 8.290 nan 0.000 0.560 26 E N -0.499 119.695 120.200 -0.010 0.000 2.445 26 E HA 0.176 4.530 4.350 0.005 0.000 0.189 26 E C -0.400 175.949 176.600 -0.417 0.000 1.069 26 E CA 0.107 56.360 56.400 -0.245 0.000 0.871 26 E CB 0.066 29.526 29.700 -0.399 0.000 0.991 26 E HN 0.549 nan 8.360 nan 0.000 0.481 27 Y N -0.514 119.836 120.300 0.085 0.000 2.965 27 Y HA 0.339 4.892 4.550 0.005 0.000 0.310 27 Y C -0.179 175.771 175.900 0.083 0.000 1.480 27 Y CA -1.323 56.827 58.100 0.084 0.000 1.094 27 Y CB 1.086 39.615 38.460 0.116 0.000 1.377 27 Y HN -0.255 nan 8.280 nan 0.000 0.514 28 D N 1.426 121.990 120.400 0.273 0.000 2.473 28 D HA 0.434 5.078 4.640 0.005 0.000 0.253 28 D C -1.353 175.005 176.300 0.096 0.000 1.233 28 D CA -0.281 53.811 54.000 0.152 0.000 0.908 28 D CB 0.682 41.549 40.800 0.112 0.000 1.170 28 D HN 0.551 nan 8.370 nan 0.000 0.558 29 M N 2.624 122.273 119.600 0.081 0.000 3.774 29 M HA -0.066 4.417 4.480 0.005 0.000 0.181 29 M C -1.023 175.420 176.300 0.238 0.000 1.372 29 M CA -0.160 55.209 55.300 0.114 0.000 1.029 29 M CB -1.248 31.430 32.600 0.130 0.000 1.847 29 M HN 0.541 nan 8.290 nan 0.000 0.382 30 E N 0.835 121.158 120.200 0.205 0.000 2.158 30 E HA 0.441 4.794 4.350 0.005 0.000 0.271 30 E C -1.371 175.197 176.600 -0.053 0.000 0.911 30 E CA -0.609 55.865 56.400 0.123 0.000 0.767 30 E CB 1.635 31.360 29.700 0.041 0.000 1.120 30 E HN 0.391 nan 8.360 nan 0.000 0.405 31 Y N 4.071 124.206 120.300 -0.275 0.000 2.496 31 Y HA 0.155 4.707 4.550 0.005 0.000 0.334 31 Y C -0.658 175.035 175.900 -0.345 0.000 1.080 31 Y CA 0.515 58.238 58.100 -0.628 0.000 1.355 31 Y CB 0.627 38.816 38.460 -0.452 0.000 1.193 31 Y HN 0.422 nan 8.280 nan 0.000 0.523 32 D N 5.015 125.064 120.400 -0.584 0.000 2.470 32 D HA 0.070 4.713 4.640 0.005 0.000 0.233 32 D C -0.664 175.408 176.300 -0.381 0.000 1.372 32 D CA -0.464 53.358 54.000 -0.296 0.000 0.994 32 D CB 0.778 41.459 40.800 -0.199 0.000 1.377 32 D HN 0.729 nan 8.370 nan 0.000 0.586 33 D N 1.919 122.194 120.400 -0.209 0.000 2.349 33 D HA 0.002 4.645 4.640 0.005 0.000 0.214 33 D C 1.290 177.638 176.300 0.080 0.000 1.063 33 D CA 0.093 54.042 54.000 -0.085 0.000 0.847 33 D CB 0.438 41.269 40.800 0.052 0.000 0.933 33 D HN 0.163 nan 8.370 nan 0.000 0.513 34 V N 0.208 120.132 119.914 0.017 0.000 2.374 34 V HA 0.082 4.205 4.120 0.005 0.000 0.241 34 V C 0.989 177.105 176.094 0.036 0.000 1.034 34 V CA 0.890 63.217 62.300 0.045 0.000 1.037 34 V CB -0.336 31.493 31.823 0.010 0.000 0.682 34 V HN 0.104 nan 8.190 nan 0.000 0.463 35 E N 1.125 121.298 120.200 -0.046 0.000 3.786 35 E HA 0.247 4.600 4.350 0.005 0.000 0.215 35 E C -2.640 173.858 176.600 -0.170 0.000 1.188 35 E CA -1.717 54.634 56.400 -0.082 0.000 1.248 35 E CB 1.133 30.797 29.700 -0.061 0.000 1.260 35 E HN 0.460 nan 8.360 nan 0.000 0.426 36 P HA 0.054 nan 4.420 nan 0.000 0.275 36 P C -0.039 177.063 177.300 -0.330 0.000 1.228 36 P CA 0.070 62.952 63.100 -0.362 0.000 0.786 36 P CB 1.306 32.675 31.700 -0.553 0.000 0.927 37 E N 0.836 120.878 120.200 -0.264 0.000 2.276 37 E HA 0.122 4.475 4.350 0.005 0.000 0.193 37 E C 0.295 176.722 176.600 -0.289 0.000 0.983 37 E CA 0.484 56.746 56.400 -0.230 0.000 0.861 37 E CB 0.207 29.824 29.700 -0.137 0.000 0.817 37 E HN 0.355 nan 8.360 nan 0.000 0.485 38 I N 1.763 122.149 120.570 -0.306 0.000 2.436 38 I HA 0.260 4.434 4.170 0.005 0.000 0.289 38 I C -0.618 175.270 176.117 -0.380 0.000 1.010 38 I CA -0.807 60.297 61.300 -0.325 0.000 1.098 38 I CB 1.920 39.778 38.000 -0.238 0.000 1.266 38 I HN -0.245 nan 8.210 nan 0.000 0.434 39 V N 7.382 127.008 119.914 -0.478 0.000 2.357 39 V HA 0.465 4.588 4.120 0.005 0.000 0.284 39 V C 0.121 176.159 176.094 -0.093 0.000 1.018 39 V CA -0.475 61.584 62.300 -0.402 0.000 0.841 39 V CB 2.012 33.422 31.823 -0.689 0.000 0.991 39 V HN 0.436 nan 8.190 nan 0.000 0.437 40 I N 3.947 124.532 120.570 0.025 0.000 2.321 40 I HA 0.394 4.567 4.170 0.005 0.000 0.291 40 I C 0.344 176.580 176.117 0.198 0.000 0.998 40 I CA 0.056 61.448 61.300 0.153 0.000 1.227 40 I CB 1.780 39.879 38.000 0.165 0.000 1.368 40 I HN 0.572 nan 8.210 nan 0.000 0.466 41 S N 7.523 123.391 115.700 0.279 0.000 2.442 41 S HA 0.660 5.133 4.470 0.005 0.000 0.297 41 S C -0.590 174.183 174.600 0.287 0.000 1.131 41 S CA -0.538 57.833 58.200 0.285 0.000 1.092 41 S CB 0.461 63.874 63.200 0.355 0.000 0.998 41 S HN 0.450 nan 8.310 nan 0.000 0.478 42 I N 5.030 125.734 120.570 0.222 0.000 2.420 42 I HA 0.668 4.841 4.170 0.005 0.000 0.282 42 I C 0.734 176.952 176.117 0.168 0.000 1.019 42 I CA -0.355 61.057 61.300 0.187 0.000 1.130 42 I CB 1.101 39.184 38.000 0.139 0.000 1.262 42 I HN 0.900 nan 8.210 nan 0.000 0.454 43 G N 3.974 112.884 108.800 0.183 0.000 2.513 43 G HA2 0.360 4.323 3.960 0.005 0.000 0.182 43 G HA3 0.360 4.323 3.960 0.005 0.000 0.182 43 G C -0.579 174.431 174.900 0.183 0.000 1.190 43 G CA -0.077 45.116 45.100 0.154 0.000 0.987 43 G HN 0.707 nan 8.290 nan 0.000 0.479 44 G N -0.949 107.949 108.800 0.165 0.000 2.531 44 G HA2 0.436 4.400 3.960 0.005 0.000 0.281 44 G HA3 0.436 4.400 3.960 0.005 0.000 0.281 44 G C 0.721 175.755 174.900 0.223 0.000 1.382 44 G CA 0.324 45.526 45.100 0.169 0.000 1.045 44 G HN 0.531 nan 8.290 nan 0.000 0.533 45 N N -0.004 118.816 118.700 0.200 0.000 2.309 45 N HA -0.120 4.623 4.740 0.005 0.000 0.182 45 N C 2.271 177.959 175.510 0.296 0.000 1.018 45 N CA 1.141 54.351 53.050 0.267 0.000 0.876 45 N CB -0.036 38.580 38.487 0.215 0.000 0.972 45 N HN 0.511 nan 8.380 nan 0.000 0.434 46 G N 0.801 109.717 108.800 0.193 0.000 2.408 46 G HA2 -0.203 3.761 3.960 0.005 0.000 0.217 46 G HA3 -0.203 3.761 3.960 0.005 0.000 0.217 46 G C 1.597 176.585 174.900 0.147 0.000 1.150 46 G CA 1.076 46.253 45.100 0.129 0.000 0.776 46 G HN 0.227 nan 8.290 nan 0.000 0.542 47 T N 0.646 115.303 114.554 0.172 0.000 2.746 47 T HA -0.126 4.227 4.350 0.005 0.000 0.267 47 T C 1.931 176.770 174.700 0.232 0.000 1.039 47 T CA 1.107 63.314 62.100 0.178 0.000 1.142 47 T CB -0.288 68.689 68.868 0.182 0.000 0.866 47 T HN 0.253 nan 8.240 nan 0.000 0.444 48 F N 1.431 121.490 119.950 0.181 0.000 2.146 48 F HA 0.018 4.548 4.527 0.004 0.000 0.298 48 F C 1.957 177.839 175.800 0.137 0.000 1.096 48 F CA 1.019 59.131 58.000 0.186 0.000 1.275 48 F CB -0.338 38.800 39.000 0.231 0.000 1.008 48 F HN 0.031 nan 8.300 nan 0.000 0.480 49 L N -0.741 120.690 121.223 0.346 0.000 2.042 49 L HA -0.270 4.073 4.340 0.005 0.000 0.210 49 L C 2.545 179.592 176.870 0.295 0.000 1.076 49 L CA 1.529 56.551 54.840 0.304 0.000 0.749 49 L CB -0.930 41.342 42.059 0.355 0.000 0.893 49 L HN 0.074 nan 8.230 nan 0.000 0.432 50 S N -0.274 115.548 115.700 0.205 0.000 2.368 50 S HA -0.183 4.290 4.470 0.005 0.000 0.225 50 S C 2.179 176.846 174.600 0.113 0.000 1.030 50 S CA 1.195 59.491 58.200 0.160 0.000 0.999 50 S CB -0.286 62.974 63.200 0.100 0.000 0.844 50 S HN 0.514 nan 8.310 nan 0.000 0.459 51 A N 1.162 124.021 122.820 0.065 0.000 1.877 51 A HA -0.099 4.224 4.320 0.005 0.000 0.216 51 A C 1.899 179.568 177.584 0.141 0.000 1.186 51 A CA 1.610 53.709 52.037 0.104 0.000 0.620 51 A CB -0.959 18.053 19.000 0.021 0.000 0.822 51 A HN 0.515 nan 8.150 nan 0.000 0.443 52 F N 0.472 120.204 119.950 -0.363 0.000 2.095 52 F HA -0.249 4.280 4.527 0.003 0.000 0.298 52 F C 2.385 178.034 175.800 -0.251 0.000 1.104 52 F CA 2.355 60.011 58.000 -0.574 0.000 1.232 52 F CB -0.436 38.062 39.000 -0.837 0.000 0.987 52 F HN 0.392 nan 8.300 nan 0.000 0.475 53 H N -0.347 118.596 119.070 -0.211 0.000 2.502 53 H HA -0.080 4.481 4.556 0.009 0.000 0.283 53 H C 2.194 177.388 175.328 -0.224 0.000 1.015 53 H CA 1.308 57.193 56.048 -0.271 0.000 1.298 53 H CB -0.390 29.356 29.762 -0.026 0.000 1.411 53 H HN 0.506 nan 8.280 nan 0.000 0.556 54 Q N 0.269 120.012 119.800 -0.095 0.000 2.170 54 Q HA -0.158 4.185 4.340 0.005 0.000 0.203 54 Q C 0.291 175.958 176.000 -0.555 0.000 0.976 54 Q CA 1.316 56.926 55.803 -0.322 0.000 0.858 54 Q CB 0.238 28.744 28.738 -0.387 0.000 0.907 54 Q HN 0.442 nan 8.270 nan 0.000 0.433 55 Y N -0.215 120.033 120.300 -0.086 0.000 2.720 55 Y HA 0.149 4.703 4.550 0.006 0.000 0.268 55 Y C 0.772 176.582 175.900 -0.150 0.000 1.142 55 Y CA -0.218 57.833 58.100 -0.081 0.000 1.193 55 Y CB 0.419 38.863 38.460 -0.027 0.000 1.176 55 Y HN 0.270 nan 8.280 nan 0.000 0.542 56 E N -0.758 119.320 120.200 -0.204 0.000 2.418 56 E HA -0.142 4.211 4.350 0.005 0.000 0.197 56 E C 0.819 177.342 176.600 -0.128 0.000 1.026 56 E CA 1.039 57.243 56.400 -0.327 0.000 0.862 56 E CB 0.088 29.471 29.700 -0.528 0.000 0.799 56 E HN 0.280 nan 8.360 nan 0.000 0.518 57 E N 0.981 121.143 120.200 -0.064 0.000 2.478 57 E HA 0.006 4.359 4.350 0.005 0.000 0.194 57 E C 0.650 177.251 176.600 0.003 0.000 1.045 57 E CA 0.386 56.769 56.400 -0.027 0.000 0.868 57 E CB 0.300 29.983 29.700 -0.029 0.000 0.885 57 E HN 0.384 nan 8.360 nan 0.000 0.505 58 R N -0.019 120.498 120.500 0.027 0.000 2.698 58 R HA 0.290 4.633 4.340 0.005 0.000 0.422 58 R C 0.525 176.846 176.300 0.035 0.000 1.073 58 R CA -0.086 56.031 56.100 0.027 0.000 1.054 58 R CB -0.382 29.931 30.300 0.021 0.000 1.373 58 R HN 0.043 nan 8.270 nan 0.000 0.593 59 L N 0.108 121.370 121.223 0.065 0.000 2.191 59 L HA -0.111 4.232 4.340 0.005 0.000 0.212 59 L C 1.758 178.740 176.870 0.187 0.000 1.103 59 L CA 1.204 56.127 54.840 0.138 0.000 0.769 59 L CB -0.241 41.889 42.059 0.118 0.000 0.908 59 L HN 0.396 nan 8.230 nan 0.000 0.438 60 D N 0.061 120.539 120.400 0.130 0.000 2.347 60 D HA -0.118 4.525 4.640 0.005 0.000 0.215 60 D C 1.358 177.671 176.300 0.022 0.000 0.976 60 D CA 0.833 54.913 54.000 0.134 0.000 0.884 60 D CB 0.422 41.272 40.800 0.083 0.000 0.915 60 D HN 0.357 nan 8.370 nan 0.000 0.526 61 E N -0.738 119.456 120.200 -0.011 0.000 2.498 61 E HA 0.278 4.631 4.350 0.005 0.000 0.203 61 E C 0.016 176.535 176.600 -0.134 0.000 1.013 61 E CA 0.004 56.359 56.400 -0.075 0.000 0.927 61 E CB 1.343 30.999 29.700 -0.073 0.000 1.012 61 E HN 0.215 nan 8.360 nan 0.000 0.482 62 I N 0.711 121.194 120.570 -0.145 0.000 2.530 62 I HA 0.550 4.723 4.170 0.005 0.000 0.297 62 I C -0.670 175.290 176.117 -0.263 0.000 1.011 62 I CA -1.242 59.862 61.300 -0.326 0.000 1.107 62 I CB 1.954 39.604 38.000 -0.583 0.000 1.285 62 I HN -0.118 nan 8.210 nan 0.000 0.436 63 A N 6.068 128.693 122.820 -0.324 0.000 2.303 63 A HA 0.752 5.075 4.320 0.005 0.000 0.320 63 A C -1.065 176.334 177.584 -0.309 0.000 1.192 63 A CA -0.319 51.599 52.037 -0.199 0.000 0.821 63 A CB 0.406 19.318 19.000 -0.146 0.000 1.188 63 A HN 0.512 nan 8.150 nan 0.000 0.492 64 F N 1.527 121.413 119.950 -0.107 0.000 2.379 64 F HA 0.643 5.173 4.527 0.006 0.000 0.332 64 F C 0.353 176.310 175.800 0.262 0.000 1.096 64 F CA -0.099 57.905 58.000 0.007 0.000 1.105 64 F CB 1.468 40.435 39.000 -0.055 0.000 1.189 64 F HN 0.335 nan 8.300 nan 0.000 0.515 65 I N 1.525 122.394 120.570 0.499 0.000 2.569 65 I HA 0.529 4.702 4.170 0.005 0.000 0.290 65 I C -0.159 176.322 176.117 0.606 0.000 1.088 65 I CA -0.706 60.917 61.300 0.539 0.000 1.047 65 I CB 2.177 40.384 38.000 0.345 0.000 1.237 65 I HN 0.657 nan 8.210 nan 0.000 0.421 66 G N 6.252 115.439 108.800 0.645 0.000 2.461 66 G HA2 0.795 4.759 3.960 0.005 0.000 0.323 66 G HA3 0.795 4.759 3.960 0.005 0.000 0.323 66 G C -0.965 174.236 174.900 0.501 0.000 1.229 66 G CA -0.475 44.976 45.100 0.584 0.000 0.941 66 G HN 0.466 nan 8.290 nan 0.000 0.477 67 I N 1.881 122.688 120.570 0.395 0.000 2.362 67 I HA 0.250 4.423 4.170 0.005 0.000 0.289 67 I C -0.380 175.902 176.117 0.275 0.000 0.994 67 I CA -1.027 60.463 61.300 0.316 0.000 1.158 67 I CB 1.836 39.952 38.000 0.194 0.000 1.315 67 I HN 0.748 nan 8.210 nan 0.000 0.451 68 H N 2.073 121.245 119.070 0.171 0.000 2.519 68 H HA 0.350 4.909 4.556 0.005 0.000 0.316 68 H C 0.731 176.107 175.328 0.080 0.000 1.065 68 H CA -0.682 55.441 56.048 0.124 0.000 1.264 68 H CB 1.166 30.988 29.762 0.101 0.000 1.413 68 H HN 0.632 nan 8.280 nan 0.000 0.465 69 T N 0.330 114.925 114.554 0.068 0.000 3.054 69 T HA 0.180 4.533 4.350 0.005 0.000 0.259 69 T C 1.298 175.997 174.700 -0.003 0.000 1.092 69 T CA 0.131 62.228 62.100 -0.004 0.000 1.121 69 T CB -0.178 68.703 68.868 0.022 0.000 0.912 69 T HN 0.722 nan 8.240 nan 0.000 0.489 70 G N 0.236 109.085 108.800 0.082 0.000 2.485 70 G HA2 0.218 4.181 3.960 0.005 0.000 0.260 70 G HA3 0.218 4.181 3.960 0.005 0.000 0.260 70 G C 0.614 175.565 174.900 0.085 0.000 1.459 70 G CA -0.301 44.816 45.100 0.029 0.000 1.060 70 G HN 0.312 nan 8.290 nan 0.000 0.546 71 H N -1.522 117.624 119.070 0.127 0.000 2.389 71 H HA 0.066 4.625 4.556 0.005 0.000 0.299 71 H C 0.071 175.470 175.328 0.117 0.000 1.081 71 H CA 1.247 57.347 56.048 0.087 0.000 1.345 71 H CB 0.316 30.077 29.762 -0.002 0.000 1.393 71 H HN 0.072 nan 8.280 nan 0.000 0.520 72 L N -0.322 120.924 121.223 0.037 0.000 4.815 72 L HA 0.176 4.519 4.340 0.005 0.000 0.229 72 L C -0.452 176.220 176.870 -0.331 0.000 1.113 72 L CA 0.158 54.922 54.840 -0.126 0.000 1.359 72 L CB -0.028 42.041 42.059 0.017 0.000 1.779 72 L HN 0.154 nan 8.230 nan 0.000 0.674 73 G N 0.637 109.092 108.800 -0.575 0.000 3.114 73 G HA2 0.376 4.339 3.960 0.005 0.000 0.320 73 G HA3 0.376 4.339 3.960 0.005 0.000 0.320 73 G C -0.000 174.762 174.900 -0.230 0.000 1.453 73 G CA -0.311 44.476 45.100 -0.522 0.000 1.084 73 G HN 0.305 nan 8.290 nan 0.000 0.516 74 F N 2.240 121.938 119.950 -0.419 0.000 2.473 74 F HA 0.254 4.783 4.527 0.004 0.000 0.294 74 F C 1.118 176.449 175.800 -0.781 0.000 1.103 74 F CA 0.359 58.003 58.000 -0.593 0.000 1.442 74 F CB 0.457 39.047 39.000 -0.683 0.000 1.097 74 F HN 0.460 nan 8.300 nan 0.000 0.547 75 Y N -0.432 119.592 120.300 -0.459 0.000 2.467 75 Y HA 0.520 5.073 4.550 0.004 0.000 0.259 75 Y C 1.263 176.830 175.900 -0.554 0.000 1.084 75 Y CA -0.307 57.291 58.100 -0.837 0.000 1.275 75 Y CB -0.964 36.601 38.460 -1.492 0.000 1.208 75 Y HN -0.091 nan 8.280 nan 0.000 0.511 76 A N 1.326 124.078 122.820 -0.113 0.000 2.491 76 A HA 0.067 4.390 4.320 0.005 0.000 0.261 76 A C 0.750 178.387 177.584 0.087 0.000 1.101 76 A CA -0.077 52.050 52.037 0.149 0.000 0.772 76 A CB -0.003 19.182 19.000 0.308 0.000 1.043 76 A HN 0.360 nan 8.150 nan 0.000 0.501 77 D N 1.404 121.876 120.400 0.120 0.000 2.271 77 D HA -0.125 4.519 4.640 0.005 0.000 0.207 77 D C -0.203 175.904 176.300 -0.322 0.000 0.983 77 D CA 1.358 55.308 54.000 -0.083 0.000 0.878 77 D CB -0.044 40.614 40.800 -0.236 0.000 0.920 77 D HN 0.695 nan 8.370 nan 0.000 0.479 78 W N 0.168 121.564 121.300 0.160 0.000 2.761 78 W HA 0.461 5.124 4.660 0.004 0.000 0.340 78 W C 0.497 177.000 176.519 -0.027 0.000 1.072 78 W CA -0.993 56.383 57.345 0.052 0.000 1.215 78 W CB 1.247 30.718 29.460 0.018 0.000 1.420 78 W HN -0.519 nan 8.180 nan 0.000 0.519 79 R N 1.732 122.303 120.500 0.119 0.000 2.536 79 R HA 0.281 4.624 4.340 0.005 0.000 0.279 79 R C -1.577 174.721 176.300 -0.004 0.000 1.001 79 R CA -1.484 54.563 56.100 -0.089 0.000 1.027 79 R CB 0.938 31.186 30.300 -0.086 0.000 1.096 79 R HN 0.116 nan 8.270 nan 0.000 0.502 80 P HA -0.244 nan 4.420 nan 0.000 0.217 80 P C 0.692 177.981 177.300 -0.019 0.000 1.151 80 P CA 1.557 64.640 63.100 -0.029 0.000 0.849 80 P CB 0.165 31.839 31.700 -0.044 0.000 0.787 81 A N -0.424 122.386 122.820 -0.017 0.000 2.121 81 A HA -0.160 4.163 4.320 0.005 0.000 0.218 81 A C 1.833 179.419 177.584 0.003 0.000 1.154 81 A CA 1.212 53.242 52.037 -0.012 0.000 0.679 81 A CB -0.897 18.095 19.000 -0.012 0.000 0.795 81 A HN 0.245 nan 8.150 nan 0.000 0.458 82 E N -0.338 119.888 120.200 0.044 0.000 2.479 82 E HA 0.218 4.571 4.350 0.005 0.000 0.193 82 E C 1.875 178.461 176.600 -0.024 0.000 1.049 82 E CA 0.272 56.730 56.400 0.096 0.000 0.870 82 E CB -0.004 29.890 29.700 0.324 0.000 0.944 82 E HN 0.615 nan 8.360 nan 0.000 0.492 83 A N 1.767 124.539 122.820 -0.080 0.000 1.940 83 A HA -0.238 4.085 4.320 0.005 0.000 0.219 83 A C 1.626 179.050 177.584 -0.266 0.000 1.176 83 A CA 1.655 53.579 52.037 -0.188 0.000 0.631 83 A CB -0.191 18.731 19.000 -0.131 0.000 0.814 83 A HN 0.095 nan 8.150 nan 0.000 0.446 84 D N -0.261 120.026 120.400 -0.188 0.000 2.144 84 D HA -0.040 4.604 4.640 0.005 0.000 0.200 84 D C 2.363 178.536 176.300 -0.211 0.000 0.978 84 D CA 2.069 55.956 54.000 -0.189 0.000 0.833 84 D CB -0.335 40.398 40.800 -0.112 0.000 0.961 84 D HN 0.558 nan 8.370 nan 0.000 0.470 85 K N 0.986 121.276 120.400 -0.184 0.000 2.057 85 K HA -0.073 4.250 4.320 0.005 0.000 0.207 85 K C 2.061 178.429 176.600 -0.387 0.000 1.049 85 K CA 1.133 57.312 56.287 -0.181 0.000 0.931 85 K CB -1.186 31.289 32.500 -0.041 0.000 0.714 85 K HN 0.139 nan 8.250 nan 0.000 0.440 86 L N 0.671 121.493 121.223 -0.668 0.000 2.046 86 L HA -0.078 4.265 4.340 0.005 0.000 0.208 86 L C 2.456 178.941 176.870 -0.642 0.000 1.077 86 L CA 1.538 55.746 54.840 -1.053 0.000 0.747 86 L CB -0.377 40.840 42.059 -1.403 0.000 0.896 86 L HN 0.187 nan 8.230 nan 0.000 0.432 87 V N 0.455 120.047 119.914 -0.537 0.000 2.287 87 V HA -0.358 3.766 4.120 0.005 0.000 0.248 87 V C 3.079 178.930 176.094 -0.405 0.000 1.053 87 V CA 2.742 64.688 62.300 -0.588 0.000 1.027 87 V CB -1.364 30.014 31.823 -0.742 0.000 0.646 87 V HN 0.654 nan 8.190 nan 0.000 0.447 88 K N -0.467 119.730 120.400 -0.338 0.000 2.057 88 K HA -0.097 4.226 4.320 0.005 0.000 0.207 88 K C 2.028 178.487 176.600 -0.236 0.000 1.049 88 K CA 1.880 57.993 56.287 -0.290 0.000 0.931 88 K CB -0.860 31.575 32.500 -0.107 0.000 0.714 88 K HN 0.507 nan 8.250 nan 0.000 0.440 89 L N -0.364 120.728 121.223 -0.218 0.000 2.027 89 L HA -0.032 4.311 4.340 0.005 0.000 0.206 89 L C 2.775 179.736 176.870 0.151 0.000 1.074 89 L CA 1.023 55.820 54.840 -0.073 0.000 0.745 89 L CB -0.245 41.628 42.059 -0.311 0.000 0.898 89 L HN 0.356 nan 8.230 nan 0.000 0.433 90 L N -0.431 120.814 121.223 0.037 0.000 2.017 90 L HA -0.229 4.114 4.340 0.005 0.000 0.208 90 L C 2.738 179.663 176.870 0.093 0.000 1.073 90 L CA 1.510 56.490 54.840 0.234 0.000 0.745 90 L CB -0.337 41.791 42.059 0.115 0.000 0.894 90 L HN 0.242 nan 8.230 nan 0.000 0.432 91 A N -0.177 122.588 122.820 -0.093 0.000 1.978 91 A HA -0.253 4.070 4.320 0.005 0.000 0.220 91 A C 2.449 179.960 177.584 -0.121 0.000 1.170 91 A CA 2.242 54.130 52.037 -0.247 0.000 0.636 91 A CB -0.774 nan 19.000 nan 0.000 0.810 91 A HN 0.423 nan 8.150 nan 0.000 0.448 92 K N -1.553 118.808 120.400 -0.064 0.000 2.366 92 K HA 0.335 4.658 4.320 0.005 0.000 0.198 92 K C 1.686 178.318 176.600 0.053 0.000 1.044 92 K CA 1.370 57.666 56.287 0.015 0.000 0.973 92 K CB -1.284 31.237 32.500 0.035 0.000 0.767 92 K HN 1.977 nan 8.250 nan 0.000 0.475 93 G N 0.531 109.401 108.800 0.117 0.000 2.160 93 G HA2 -0.251 3.712 3.960 0.005 0.000 0.244 93 G HA3 -0.251 3.712 3.960 0.005 0.000 0.244 93 G C 0.056 174.928 174.900 -0.047 0.000 1.022 93 G CA 0.324 45.452 45.100 0.046 0.000 0.741 93 G HN 0.620 nan 8.290 nan 0.000 0.508 94 E N 0.012 120.329 120.200 0.195 0.000 2.392 94 E HA 0.486 4.839 4.350 0.005 0.000 0.307 94 E C 0.118 176.843 176.600 0.208 0.000 1.505 94 E CA -0.702 55.812 56.400 0.190 0.000 1.716 94 E CB -0.180 29.686 29.700 0.278 0.000 1.450 94 E HN 0.705 nan 8.360 nan 0.000 0.484 95 Y N -3.252 116.960 120.300 -0.146 0.000 2.571 95 Y HA 0.645 5.199 4.550 0.006 0.000 0.341 95 Y C -0.602 175.169 175.900 -0.215 0.000 1.076 95 Y CA -1.198 56.666 58.100 -0.395 0.000 1.029 95 Y CB 0.244 38.050 38.460 -1.090 0.000 1.308 95 Y HN -0.087 nan 8.280 nan 0.000 0.461 96 Q N 1.924 121.729 119.800 0.010 0.000 2.248 96 Q HA 0.688 5.031 4.340 0.005 0.000 0.263 96 Q C -1.414 174.666 176.000 0.133 0.000 1.007 96 Q CA -1.289 54.532 55.803 0.031 0.000 0.877 96 Q CB 1.733 30.495 28.738 0.040 0.000 1.315 96 Q HN 0.736 nan 8.270 nan 0.000 0.454 97 K N 0.327 120.794 120.400 0.112 0.000 2.206 97 K HA 0.706 5.029 4.320 0.005 0.000 0.264 97 K C -1.174 175.518 176.600 0.153 0.000 0.967 97 K CA -0.702 55.672 56.287 0.146 0.000 0.844 97 K CB 2.099 34.662 32.500 0.105 0.000 1.099 97 K HN 0.469 nan 8.250 nan 0.000 0.441 98 V N 1.777 121.810 119.914 0.198 0.000 2.628 98 V HA 0.366 4.489 4.120 0.005 0.000 0.306 98 V C -0.569 175.671 176.094 0.242 0.000 1.045 98 V CA -0.744 61.676 62.300 0.200 0.000 0.905 98 V CB 2.067 33.983 31.823 0.156 0.000 0.997 98 V HN 0.758 nan 8.190 nan 0.000 0.436 99 S N 3.189 119.026 115.700 0.229 0.000 2.500 99 S HA 0.771 5.244 4.470 0.005 0.000 0.301 99 S C -1.427 173.346 174.600 0.288 0.000 1.092 99 S CA -0.517 57.778 58.200 0.159 0.000 1.030 99 S CB 1.189 64.474 63.200 0.141 0.000 1.031 99 S HN 0.507 nan 8.310 nan 0.000 0.483 100 Y N 1.441 121.761 120.300 0.033 0.000 2.446 100 Y HA 0.522 5.075 4.550 0.004 0.000 0.338 100 Y C -2.509 173.346 175.900 -0.076 0.000 1.055 100 Y CA -3.118 54.969 58.100 -0.021 0.000 1.101 100 Y CB 0.353 38.840 38.460 0.045 0.000 1.221 100 Y HN 0.374 nan 8.280 nan 0.000 0.460 101 P HA 0.286 nan 4.420 nan 0.000 0.272 101 P C -0.776 176.527 177.300 0.003 0.000 1.223 101 P CA -0.009 63.094 63.100 0.005 0.000 0.784 101 P CB 0.785 32.464 31.700 -0.035 0.000 0.923 102 L N 1.070 122.296 121.223 0.005 0.000 2.309 102 L HA 0.597 4.940 4.340 0.005 0.000 0.261 102 L C -0.514 176.381 176.870 0.042 0.000 1.021 102 L CA -1.203 53.651 54.840 0.023 0.000 0.823 102 L CB 1.587 43.684 42.059 0.064 0.000 1.366 102 L HN 0.181 nan 8.230 nan 0.000 0.423 103 L N 2.009 123.275 121.223 0.071 0.000 2.296 103 L HA 0.437 4.780 4.340 0.005 0.000 0.286 103 L C -0.322 176.630 176.870 0.136 0.000 1.023 103 L CA -0.063 54.827 54.840 0.084 0.000 0.812 103 L CB 1.144 43.242 42.059 0.064 0.000 1.223 103 L HN 0.455 nan 8.230 nan 0.000 0.421 104 K N 3.448 123.921 120.400 0.122 0.000 2.201 104 K HA 0.472 4.795 4.320 0.005 0.000 0.278 104 K C -1.040 175.658 176.600 0.162 0.000 1.027 104 K CA -0.282 56.081 56.287 0.128 0.000 0.909 104 K CB 0.762 33.307 32.500 0.074 0.000 1.062 104 K HN 0.752 nan 8.250 nan 0.000 0.465 105 T N 2.919 117.576 114.554 0.172 0.000 2.792 105 T HA 0.265 4.618 4.350 0.005 0.000 0.280 105 T C -0.960 173.761 174.700 0.034 0.000 0.990 105 T CA -0.532 61.630 62.100 0.104 0.000 0.960 105 T CB 1.586 70.584 68.868 0.217 0.000 0.939 105 T HN 0.498 nan 8.240 nan 0.000 0.439 106 T N 2.845 117.328 114.554 -0.119 0.000 2.792 106 T HA 0.513 4.866 4.350 0.005 0.000 0.280 106 T C -0.257 174.312 174.700 -0.219 0.000 0.990 106 T CA -0.557 61.467 62.100 -0.127 0.000 0.960 106 T CB 1.104 69.897 68.868 -0.126 0.000 0.939 106 T HN 0.341 nan 8.240 nan 0.000 0.439 107 V N 5.082 124.877 119.914 -0.199 0.000 2.357 107 V HA 0.429 4.552 4.120 0.005 0.000 0.284 107 V C 0.048 175.814 176.094 -0.547 0.000 1.018 107 V CA -0.948 61.117 62.300 -0.393 0.000 0.841 107 V CB 1.089 32.664 31.823 -0.414 0.000 0.991 107 V HN 0.668 nan 8.190 nan 0.000 0.437 108 K N 4.234 124.319 120.400 -0.525 0.000 2.138 108 K HA 0.650 4.973 4.320 0.005 0.000 0.263 108 K C -1.268 175.021 176.600 -0.519 0.000 0.965 108 K CA -0.439 55.603 56.287 -0.407 0.000 0.868 108 K CB 2.220 34.603 32.500 -0.195 0.000 1.083 108 K HN 0.552 nan 8.250 nan 0.000 0.443 109 Y N -1.019 119.298 120.300 0.029 0.000 2.662 109 Y HA 0.434 4.985 4.550 0.001 0.000 0.335 109 Y C 1.142 177.063 175.900 0.036 0.000 1.066 109 Y CA -0.969 57.160 58.100 0.049 0.000 1.116 109 Y CB 0.875 39.373 38.460 0.064 0.000 1.308 109 Y HN 0.716 nan 8.280 nan 0.000 0.502 114 K N 2.013 122.477 120.400 0.107 0.000 2.276 114 K HA 0.532 4.855 4.320 0.005 0.000 0.283 114 K C 0.490 177.232 176.600 0.236 0.000 1.044 114 K CA 0.293 56.652 56.287 0.119 0.000 0.944 114 K CB -0.038 32.495 32.500 0.055 0.000 1.012 114 K HN 1.155 nan 8.250 nan 0.000 0.472 115 E N 0.853 121.153 120.200 0.166 0.000 2.437 115 E HA 0.350 4.703 4.350 0.005 0.000 0.263 115 E C -0.022 176.647 176.600 0.115 0.000 1.030 115 E CA -0.055 56.419 56.400 0.123 0.000 0.934 115 E CB 0.780 30.478 29.700 -0.003 0.000 0.943 115 E HN 0.627 nan 8.360 nan 0.000 0.444 116 A N 3.211 126.100 122.820 0.116 0.000 2.330 116 A HA 0.483 4.806 4.320 0.005 0.000 0.327 116 A C -0.562 176.884 177.584 -0.230 0.000 1.155 116 A CA -0.693 51.324 52.037 -0.034 0.000 0.803 116 A CB 1.715 20.806 19.000 0.151 0.000 1.208 116 A HN 0.619 nan 8.150 nan 0.000 0.477 117 T N 2.057 116.375 114.554 -0.393 0.000 2.829 117 T HA 0.628 4.981 4.350 0.005 0.000 0.280 117 T C -1.316 173.085 174.700 -0.499 0.000 0.999 117 T CA 0.113 62.030 62.100 -0.304 0.000 0.983 117 T CB 0.502 69.288 68.868 -0.136 0.000 0.968 117 T HN 0.441 nan 8.240 nan 0.000 0.446 118 Y N 1.326 121.658 120.300 0.053 0.000 2.499 118 Y HA 0.707 5.262 4.550 0.009 0.000 0.347 118 Y C -0.574 175.400 175.900 0.124 0.000 0.987 118 Y CA -1.366 56.790 58.100 0.093 0.000 1.044 118 Y CB 1.440 39.961 38.460 0.102 0.000 1.245 118 Y HN 0.380 nan 8.280 nan 0.000 0.461 119 L N 2.443 123.867 121.223 0.334 0.000 2.322 119 L HA 0.889 5.232 4.340 0.005 0.000 0.281 119 L C -0.663 176.479 176.870 0.454 0.000 1.014 119 L CA -0.704 54.324 54.840 0.313 0.000 0.815 119 L CB 1.114 43.312 42.059 0.232 0.000 1.247 119 L HN 0.749 nan 8.230 nan 0.000 0.421 120 A N 4.061 127.090 122.820 0.347 0.000 2.342 120 A HA 0.566 4.889 4.320 0.005 0.000 0.323 120 A C 0.068 177.734 177.584 0.136 0.000 1.125 120 A CA -0.458 51.772 52.037 0.322 0.000 0.785 120 A CB 1.203 20.335 19.000 0.220 0.000 1.221 120 A HN 0.825 nan 8.150 nan 0.000 0.463 121 L N 1.729 122.934 121.223 -0.028 0.000 2.298 121 L HA 0.178 4.521 4.340 0.005 0.000 0.209 121 L C 1.238 178.093 176.870 -0.026 0.000 1.084 121 L CA 1.719 56.349 54.840 -0.350 0.000 0.816 121 L CB -0.379 41.091 42.059 -0.980 0.000 0.967 121 L HN 0.731 nan 8.230 nan 0.000 0.460 122 N N -0.411 118.357 118.700 0.114 0.000 2.523 122 N HA 0.093 4.836 4.740 0.005 0.000 0.209 122 N C -0.026 175.563 175.510 0.133 0.000 1.039 122 N CA 0.993 54.163 53.050 0.200 0.000 1.002 122 N CB 0.321 38.965 38.487 0.262 0.000 1.270 122 N HN 0.479 nan 8.380 nan 0.000 0.481 123 E N -0.969 119.307 120.200 0.126 0.000 2.422 123 E HA 0.286 4.639 4.350 0.005 0.000 0.280 123 E C -1.511 175.125 176.600 0.060 0.000 1.091 123 E CA -0.632 55.801 56.400 0.054 0.000 0.849 123 E CB 1.307 31.025 29.700 0.031 0.000 1.353 123 E HN -0.083 nan 8.360 nan 0.000 0.449 124 S N 0.063 115.748 115.700 -0.026 0.000 2.521 124 S HA 0.730 5.203 4.470 0.005 0.000 0.295 124 S C -0.835 173.719 174.600 -0.076 0.000 1.098 124 S CA 0.170 58.379 58.200 0.015 0.000 0.999 124 S CB 0.998 64.301 63.200 0.172 0.000 1.034 124 S HN 0.746 nan 8.310 nan 0.000 0.483 125 T N 0.596 115.133 114.554 -0.029 0.000 2.924 125 T HA 0.819 5.172 4.350 0.005 0.000 0.291 125 T C -1.035 173.641 174.700 -0.041 0.000 1.045 125 T CA -0.688 61.351 62.100 -0.101 0.000 1.015 125 T CB 1.342 70.113 68.868 -0.162 0.000 1.103 125 T HN 0.474 nan 8.240 nan 0.000 0.496 126 V N 1.811 121.659 119.914 -0.111 0.000 2.577 126 V HA 0.643 4.766 4.120 0.005 0.000 0.303 126 V C -0.428 175.453 176.094 -0.355 0.000 1.042 126 V CA -0.867 61.377 62.300 -0.094 0.000 0.872 126 V CB 1.717 33.537 31.823 -0.005 0.000 0.998 126 V HN 1.004 nan 8.190 nan 0.000 0.423 127 K N 1.492 121.775 120.400 -0.195 0.000 2.433 127 K HA 0.709 5.032 4.320 0.005 0.000 0.252 127 K C -0.151 176.525 176.600 0.127 0.000 1.015 127 K CA -0.709 55.393 56.287 -0.308 0.000 0.860 127 K CB 2.254 34.678 32.500 -0.127 0.000 1.359 127 K HN 0.774 nan 8.250 nan 0.000 0.452 128 S N -0.587 115.240 115.700 0.213 0.000 2.624 128 S HA 0.033 4.506 4.470 0.005 0.000 0.263 128 S C 0.922 175.592 174.600 0.117 0.000 1.287 128 S CA -0.050 58.315 58.200 0.275 0.000 0.990 128 S CB 1.121 64.478 63.200 0.261 0.000 0.950 128 S HN 0.672 nan 8.310 nan 0.000 0.561 129 S N -0.184 115.540 115.700 0.039 0.000 2.575 129 S HA 0.360 4.834 4.470 0.005 0.000 0.215 129 S C 0.934 175.546 174.600 0.020 0.000 0.966 129 S CA 0.062 58.277 58.200 0.025 0.000 0.911 129 S CB -0.488 62.708 63.200 -0.007 0.000 0.780 129 S HN 1.035 nan 8.310 nan 0.000 0.514 130 G N 0.472 109.290 108.800 0.029 0.000 2.844 130 G HA2 0.646 4.609 3.960 0.005 0.000 0.204 130 G HA3 0.646 4.609 3.960 0.005 0.000 0.204 130 G C 0.334 175.257 174.900 0.037 0.000 1.815 130 G CA -0.140 44.974 45.100 0.023 0.000 0.739 130 G HN 1.409 nan 8.290 nan 0.000 0.807 131 G N -0.640 108.186 108.800 0.044 0.000 2.627 131 G HA2 0.314 4.277 3.960 0.005 0.000 0.680 131 G HA3 0.314 4.277 3.960 0.005 0.000 0.680 131 G C -3.334 171.610 174.900 0.074 0.000 1.341 131 G CA -0.563 44.561 45.100 0.041 0.000 0.835 131 G HN 0.500 nan 8.290 nan 0.000 0.643 132 P HA 0.396 nan 4.420 nan 0.000 0.267 132 P C -0.495 176.890 177.300 0.141 0.000 1.205 132 P CA -0.111 63.037 63.100 0.081 0.000 0.765 132 P CB 0.371 32.084 31.700 0.022 0.000 0.828 133 F N 5.369 125.354 119.950 0.058 0.000 2.404 133 F HA 0.434 4.963 4.527 0.003 0.000 0.358 133 F C -0.821 175.059 175.800 0.133 0.000 1.120 133 F CA -0.398 57.685 58.000 0.139 0.000 1.144 133 F CB 0.652 39.777 39.000 0.208 0.000 1.133 133 F HN 0.014 nan 8.300 nan 0.000 0.495 134 V N 7.358 127.019 119.914 -0.421 0.000 2.612 134 V HA 0.571 4.694 4.120 0.005 0.000 0.301 134 V C -0.888 174.985 176.094 -0.368 0.000 1.059 134 V CA -0.787 61.303 62.300 -0.349 0.000 0.886 134 V CB 1.474 33.183 31.823 -0.191 0.000 1.007 134 V HN 0.737 nan 8.190 nan 0.000 0.426 135 V N -0.032 119.692 119.914 -0.316 0.000 3.007 135 V HA 0.745 4.869 4.120 0.005 0.000 0.311 135 V C -1.068 175.016 176.094 -0.018 0.000 1.120 135 V CA -0.761 61.437 62.300 -0.169 0.000 0.980 135 V CB 2.501 34.177 31.823 -0.246 0.000 1.033 135 V HN 0.643 nan 8.190 nan 0.000 0.429 136 D N 2.029 122.435 120.400 0.011 0.000 2.277 136 D HA 0.500 5.143 4.640 0.005 0.000 0.249 136 D C -0.360 175.963 176.300 0.039 0.000 1.134 136 D CA 0.094 54.137 54.000 0.072 0.000 0.863 136 D CB 1.952 42.833 40.800 0.135 0.000 1.143 136 D HN 0.533 nan 8.370 nan 0.000 0.458 137 V N 3.245 123.218 119.914 0.098 0.000 2.364 137 V HA 0.248 4.371 4.120 0.005 0.000 0.272 137 V C 0.270 176.394 176.094 0.050 0.000 1.036 137 V CA -0.637 61.716 62.300 0.087 0.000 0.880 137 V CB 1.582 33.532 31.823 0.211 0.000 0.991 137 V HN 0.222 nan 8.190 nan 0.000 0.460 138 V N 7.030 126.894 119.914 -0.083 0.000 2.409 138 V HA 0.512 4.635 4.120 0.005 0.000 0.291 138 V C -0.237 175.779 176.094 -0.129 0.000 1.020 138 V CA -0.367 61.830 62.300 -0.172 0.000 0.848 138 V CB 1.754 33.368 31.823 -0.348 0.000 0.990 138 V HN 0.695 nan 8.190 nan 0.000 0.430 139 I N 4.986 125.512 120.570 -0.074 0.000 2.355 139 I HA 0.445 4.618 4.170 0.005 0.000 0.288 139 I C 0.213 176.272 176.117 -0.096 0.000 0.999 139 I CA -0.619 60.618 61.300 -0.106 0.000 1.163 139 I CB 1.354 39.326 38.000 -0.047 0.000 1.316 139 I HN 0.623 nan 8.210 nan 0.000 0.454 140 N N 5.322 123.939 118.700 -0.138 0.000 2.714 140 N HA -0.234 4.509 4.740 0.005 0.000 0.252 140 N C -0.182 175.279 175.510 -0.082 0.000 1.014 140 N CA 1.225 54.197 53.050 -0.130 0.000 0.735 140 N CB -0.898 37.470 38.487 -0.198 0.000 0.924 140 N HN 0.791 nan 8.380 nan 0.000 0.540 141 D N -2.521 117.830 120.400 -0.083 0.000 2.946 141 D HA -0.208 4.435 4.640 0.005 0.000 0.202 141 D C 0.461 176.748 176.300 -0.022 0.000 1.068 141 D CA 1.513 55.477 54.000 -0.059 0.000 1.011 141 D CB -1.443 39.339 40.800 -0.030 0.000 1.105 141 D HN 0.832 nan 8.370 nan 0.000 0.425 142 I N -1.352 119.213 120.570 -0.009 0.000 2.336 142 I HA 0.316 4.489 4.170 0.005 0.000 0.292 142 I C 0.366 176.530 176.117 0.079 0.000 0.991 142 I CA -0.703 60.639 61.300 0.071 0.000 1.227 142 I CB 1.148 39.205 38.000 0.095 0.000 1.366 142 I HN -0.161 nan 8.210 nan 0.000 0.466 143 H N 5.698 124.818 119.070 0.084 0.000 3.082 143 H HA 0.004 4.563 4.556 0.005 0.000 0.275 143 H C -0.210 175.209 175.328 0.152 0.000 1.032 143 H CA 0.710 56.817 56.048 0.099 0.000 1.477 143 H CB 1.128 30.922 29.762 0.053 0.000 1.520 143 H HN 0.820 nan 8.280 nan 0.000 0.521 144 F N 3.019 123.026 119.950 0.095 0.000 2.274 144 F HA 0.046 4.575 4.527 0.004 0.000 0.288 144 F C 0.677 176.544 175.800 0.113 0.000 1.069 144 F CA 0.362 58.422 58.000 0.099 0.000 1.343 144 F CB 0.802 39.861 39.000 0.097 0.000 1.089 144 F HN 0.666 nan 8.300 nan 0.000 0.517 145 E N -0.255 120.011 120.200 0.110 0.000 2.401 145 E HA 0.252 4.605 4.350 0.005 0.000 0.280 145 E C -1.283 175.397 176.600 0.134 0.000 1.039 145 E CA -1.075 55.341 56.400 0.025 0.000 0.814 145 E CB 1.331 31.049 29.700 0.030 0.000 1.275 145 E HN 0.093 nan 8.360 nan 0.000 0.448 146 R N 1.971 122.524 120.500 0.089 0.000 2.215 146 R HA 0.328 4.671 4.340 0.005 0.000 0.336 146 R C -1.446 174.906 176.300 0.086 0.000 0.996 146 R CA -0.520 55.628 56.100 0.080 0.000 0.847 146 R CB 0.492 30.807 30.300 0.025 0.000 1.127 146 R HN 0.520 nan 8.270 nan 0.000 0.465 147 F N 4.551 124.499 119.950 -0.004 0.000 2.411 147 F HA 0.400 4.928 4.527 0.002 0.000 0.355 147 F C -0.400 175.375 175.800 -0.042 0.000 1.117 147 F CA -0.287 57.728 58.000 0.025 0.000 1.139 147 F CB 0.649 39.714 39.000 0.108 0.000 1.120 147 F HN 0.410 nan 8.300 nan 0.000 0.493 148 R N 4.385 124.482 120.500 -0.673 0.000 2.599 148 R HA 0.808 5.151 4.340 0.005 0.000 0.295 148 R C -0.218 175.645 176.300 -0.728 0.000 0.963 148 R CA -0.730 55.057 56.100 -0.521 0.000 0.883 148 R CB 1.807 31.824 30.300 -0.472 0.000 1.171 148 R HN 0.947 nan 8.270 nan 0.000 0.450 149 G N 1.116 109.799 108.800 -0.196 0.000 2.398 149 G HA2 -0.095 3.868 3.960 0.005 0.000 0.251 149 G HA3 -0.095 3.868 3.960 0.005 0.000 0.251 149 G C -0.725 174.351 174.900 0.293 0.000 1.277 149 G CA -0.502 44.589 45.100 -0.015 0.000 0.927 149 G HN 0.448 nan 8.290 nan 0.000 0.477 150 D N 0.106 120.672 120.400 0.277 0.000 2.240 150 D HA 0.439 5.082 4.640 0.005 0.000 0.206 150 D C 1.230 177.493 176.300 -0.061 0.000 0.963 150 D CA 2.059 56.146 54.000 0.146 0.000 0.863 150 D CB 0.721 41.577 40.800 0.093 0.000 0.973 150 D HN 1.105 nan 8.370 nan 0.000 0.501 151 G N -1.089 107.693 108.800 -0.031 0.000 2.327 151 G HA2 0.392 4.355 3.960 0.005 0.000 0.291 151 G HA3 0.392 4.355 3.960 0.005 0.000 0.291 151 G C -1.996 172.678 174.900 -0.376 0.000 1.290 151 G CA -0.884 43.845 45.100 -0.617 0.000 0.857 151 G HN 0.037 nan 8.290 nan 0.000 0.520 152 L N -0.714 120.240 121.223 -0.449 0.000 2.409 152 L HA 0.729 5.072 4.340 0.005 0.000 0.262 152 L C -0.666 175.998 176.870 -0.343 0.000 0.992 152 L CA -0.912 53.690 54.840 -0.396 0.000 0.817 152 L CB 2.498 44.345 42.059 -0.352 0.000 1.350 152 L HN 0.819 nan 8.230 nan 0.000 0.411 153 C N 3.448 122.536 119.300 -0.352 0.000 2.396 153 C HA 0.772 5.235 4.460 0.005 0.000 0.321 153 C C -0.460 174.320 174.990 -0.350 0.000 1.233 153 C CA -0.551 58.239 59.018 -0.381 0.000 1.440 153 C CB 1.199 28.644 27.740 -0.493 0.000 2.110 153 C HN 0.807 nan 8.230 nan 0.000 0.473 154 M N 5.537 124.872 119.600 -0.441 0.000 2.114 154 M HA 0.530 5.013 4.480 0.005 0.000 0.332 154 M C -0.244 175.883 176.300 -0.289 0.000 1.014 154 M CA 0.395 55.409 55.300 -0.477 0.000 0.956 154 M CB 1.329 33.318 32.600 -1.019 0.000 1.551 154 M HN 0.760 nan 8.290 nan 0.000 0.427 155 S N 2.693 118.294 115.700 -0.166 0.000 2.501 155 S HA 0.788 5.261 4.470 0.005 0.000 0.301 155 S C -0.094 174.480 174.600 -0.045 0.000 1.096 155 S CA -0.486 57.669 58.200 -0.073 0.000 1.063 155 S CB 0.826 63.998 63.200 -0.045 0.000 1.042 155 S HN 0.847 nan 8.310 nan 0.000 0.494 156 T N 2.791 117.341 114.554 -0.007 0.000 2.766 156 T HA 0.358 4.711 4.350 0.005 0.000 0.295 156 T C -1.965 172.720 174.700 -0.024 0.000 1.024 156 T CA -1.166 60.928 62.100 -0.010 0.000 1.018 156 T CB 0.048 68.925 68.868 0.015 0.000 1.002 156 T HN 0.360 nan 8.240 nan 0.000 0.532 157 P HA -0.123 nan 4.420 nan 0.000 0.215 157 P C 2.040 179.262 177.300 -0.129 0.000 1.157 157 P CA 1.700 64.698 63.100 -0.170 0.000 0.868 157 P CB -0.194 31.319 31.700 -0.312 0.000 0.788 158 S N -1.045 114.604 115.700 -0.085 0.000 2.423 158 S HA -0.047 4.426 4.470 0.005 0.000 0.231 158 S C 2.274 177.191 174.600 0.528 0.000 1.014 158 S CA 1.235 59.577 58.200 0.236 0.000 0.965 158 S CB -1.914 61.421 63.200 0.225 0.000 0.785 158 S HN 0.198 nan 8.310 nan 0.000 0.495 159 G N 1.851 110.827 108.800 0.294 0.000 2.559 159 G HA2 -0.097 3.867 3.960 0.005 0.000 0.216 159 G HA3 -0.097 3.867 3.960 0.005 0.000 0.216 159 G C 1.525 176.494 174.900 0.115 0.000 1.126 159 G CA 1.211 46.451 45.100 0.234 0.000 0.778 159 G HN 0.730 nan 8.290 nan 0.000 0.543 160 T N -0.932 113.667 114.554 0.075 0.000 2.962 160 T HA -0.145 4.208 4.350 0.005 0.000 0.270 160 T C 2.267 176.938 174.700 -0.048 0.000 1.088 160 T CA 1.868 63.976 62.100 0.013 0.000 1.127 160 T CB -0.629 68.246 68.868 0.013 0.000 0.883 160 T HN 0.323 nan 8.240 nan 0.000 0.493 161 T N -1.233 113.241 114.554 -0.132 0.000 3.113 161 T HA 0.610 4.964 4.350 0.005 0.000 0.256 161 T C 1.275 175.925 174.700 -0.084 0.000 1.131 161 T CA 0.153 62.110 62.100 -0.238 0.000 1.074 161 T CB -0.156 68.361 68.868 -0.585 0.000 0.944 161 T HN 0.597 nan 8.240 nan 0.000 0.516 162 A N 0.626 123.426 122.820 -0.033 0.000 3.711 162 A HA 0.550 4.873 4.320 0.005 0.000 0.185 162 A C 1.409 179.068 177.584 0.124 0.000 1.697 162 A CA -0.371 51.697 52.037 0.052 0.000 1.787 162 A CB -1.096 17.962 19.000 0.097 0.000 1.545 162 A HN 0.119 nan 8.150 nan 0.000 0.553 163 Y N 1.366 121.675 120.300 0.015 0.000 2.139 163 Y HA -0.280 4.270 4.550 0.001 0.000 0.282 163 Y C 2.366 178.257 175.900 -0.016 0.000 1.179 163 Y CA 2.167 60.270 58.100 0.005 0.000 1.161 163 Y CB -1.029 37.436 38.460 0.009 0.000 0.970 163 Y HN 0.744 nan 8.280 nan 0.000 0.511 164 N N 0.175 118.949 118.700 0.124 0.000 2.060 164 N HA -0.265 4.478 4.740 0.005 0.000 0.195 164 N C 2.042 177.556 175.510 0.006 0.000 1.028 164 N CA 2.199 55.253 53.050 0.007 0.000 0.861 164 N CB -0.381 38.098 38.487 -0.013 0.000 1.029 164 N HN 0.354 nan 8.380 nan 0.000 0.428 165 K N -0.280 120.120 120.400 -0.000 0.000 2.057 165 K HA -0.050 4.273 4.320 0.005 0.000 0.207 165 K C 1.799 178.390 176.600 -0.015 0.000 1.049 165 K CA 1.558 57.810 56.287 -0.057 0.000 0.931 165 K CB -0.114 32.298 32.500 -0.147 0.000 0.714 165 K HN 0.178 nan 8.250 nan 0.000 0.440 166 S N 1.042 116.775 115.700 0.055 0.000 2.419 166 S HA -0.069 4.404 4.470 0.005 0.000 0.233 166 S C 1.495 176.143 174.600 0.080 0.000 1.016 166 S CA 0.861 59.109 58.200 0.079 0.000 0.974 166 S CB -0.053 63.227 63.200 0.133 0.000 0.786 166 S HN 0.288 nan 8.310 nan 0.000 0.492 167 L N 0.618 121.884 121.223 0.073 0.000 2.611 167 L HA 0.288 4.631 4.340 0.005 0.000 0.229 167 L C 1.530 178.406 176.870 0.010 0.000 1.137 167 L CA 0.231 55.093 54.840 0.035 0.000 0.901 167 L CB -0.263 41.784 42.059 -0.020 0.000 1.098 167 L HN 0.463 nan 8.230 nan 0.000 0.456 168 G N -0.185 108.615 108.800 -0.001 0.000 2.141 168 G HA2 -0.213 3.750 3.960 0.005 0.000 0.231 168 G HA3 -0.213 3.750 3.960 0.005 0.000 0.231 168 G C 0.548 175.433 174.900 -0.025 0.000 0.984 168 G CA -0.228 44.865 45.100 -0.013 0.000 0.660 168 G HN 0.502 nan 8.290 nan 0.000 0.525 169 G N -0.046 108.735 108.800 -0.032 0.000 2.569 169 G HA2 0.696 4.659 3.960 0.005 0.000 0.249 169 G HA3 0.696 4.659 3.960 0.005 0.000 0.249 169 G C 0.607 175.482 174.900 -0.042 0.000 1.216 169 G CA 0.598 45.675 45.100 -0.038 0.000 0.845 169 G HN 1.544 nan 8.290 nan 0.000 0.568 170 A N 0.334 123.134 122.820 -0.033 0.000 2.351 170 A HA 0.569 4.892 4.320 0.005 0.000 0.257 170 A C 0.344 177.932 177.584 0.007 0.000 1.087 170 A CA -0.417 51.610 52.037 -0.016 0.000 0.798 170 A CB 0.302 19.296 19.000 -0.009 0.000 1.033 170 A HN 0.635 nan 8.150 nan 0.000 0.488 171 L N 2.003 123.260 121.223 0.056 0.000 2.290 171 L HA 0.402 4.745 4.340 0.005 0.000 0.284 171 L C -0.150 176.867 176.870 0.245 0.000 1.078 171 L CA 0.200 55.127 54.840 0.145 0.000 0.815 171 L CB 0.667 42.856 42.059 0.218 0.000 1.162 171 L HN 0.693 nan 8.230 nan 0.000 0.435 172 M N 2.660 122.331 119.600 0.119 0.000 2.321 172 M HA 0.365 4.848 4.480 0.005 0.000 0.315 172 M C -0.252 175.872 176.300 -0.292 0.000 1.052 172 M CA -0.686 54.633 55.300 0.031 0.000 0.936 172 M CB 1.981 34.551 32.600 -0.050 0.000 1.639 172 M HN 0.448 nan 8.290 nan 0.000 0.433 173 H N 5.284 124.122 119.070 -0.386 0.000 2.964 173 H HA 0.081 4.640 4.556 0.006 0.000 0.328 173 H C -1.708 173.152 175.328 -0.781 0.000 1.030 173 H CA -0.472 55.045 56.048 -0.885 0.000 1.445 173 H CB 1.176 30.679 29.762 -0.432 0.000 1.449 173 H HN 0.431 nan 8.280 nan 0.000 0.581 174 P HA -0.119 nan 4.420 nan 0.000 0.234 174 P C 1.223 178.232 177.300 -0.485 0.000 1.167 174 P CA 0.834 63.325 63.100 -1.014 0.000 0.763 174 P CB 0.034 30.712 31.700 -1.704 0.000 0.835 175 S N -0.892 114.669 115.700 -0.233 0.000 2.515 175 S HA -0.025 4.448 4.470 0.005 0.000 0.231 175 S C 0.920 175.514 174.600 -0.010 0.000 0.987 175 S CA 0.100 58.313 58.200 0.022 0.000 0.936 175 S CB -1.101 62.217 63.200 0.196 0.000 0.766 175 S HN 0.077 nan 8.310 nan 0.000 0.528 176 I N 2.329 122.864 120.570 -0.059 0.000 2.325 176 I HA 0.211 4.384 4.170 0.005 0.000 0.291 176 I C -0.025 176.044 176.117 -0.079 0.000 1.019 176 I CA -0.263 61.003 61.300 -0.056 0.000 1.302 176 I CB 0.981 38.950 38.000 -0.051 0.000 1.401 176 I HN 0.154 nan 8.210 nan 0.000 0.485 177 E N 6.834 126.999 120.200 -0.059 0.000 1.865 177 E HA 0.496 4.849 4.350 0.005 0.000 0.269 177 E C -0.338 176.221 176.600 -0.070 0.000 1.177 177 E CA -0.274 56.088 56.400 -0.064 0.000 0.932 177 E CB 0.609 30.275 29.700 -0.057 0.000 1.066 177 E HN 0.705 nan 8.360 nan 0.000 0.405 178 A N 3.136 125.916 122.820 -0.065 0.000 2.602 178 A HA 0.776 5.099 4.320 0.005 0.000 0.290 178 A C -0.911 176.658 177.584 -0.026 0.000 1.114 178 A CA -0.960 51.049 52.037 -0.047 0.000 0.683 178 A CB 1.420 20.385 19.000 -0.060 0.000 1.281 178 A HN 0.492 nan 8.150 nan 0.000 0.416 179 M N -0.368 119.245 119.600 0.023 0.000 2.572 179 M HA 0.780 5.263 4.480 0.005 0.000 0.299 179 M C -1.012 175.336 176.300 0.079 0.000 1.205 179 M CA -0.501 54.816 55.300 0.027 0.000 0.876 179 M CB 2.135 34.744 32.600 0.016 0.000 1.728 179 M HN 0.696 nan 8.290 nan 0.000 0.458 180 Q N 2.268 122.079 119.800 0.019 0.000 2.321 180 Q HA 0.615 4.958 4.340 0.005 0.000 0.270 180 Q C -2.235 173.756 176.000 -0.015 0.000 1.032 180 Q CA -0.878 54.929 55.803 0.007 0.000 0.784 180 Q CB 2.577 31.290 28.738 -0.042 0.000 1.264 180 Q HN 0.871 nan 8.270 nan 0.000 0.448 181 L N 4.223 125.475 121.223 0.048 0.000 2.265 181 L HA 0.537 4.881 4.340 0.005 0.000 0.289 181 L C -0.777 176.062 176.870 -0.052 0.000 1.033 181 L CA 0.185 55.018 54.840 -0.011 0.000 0.814 181 L CB 1.459 43.595 42.059 0.128 0.000 1.203 181 L HN 0.757 nan 8.230 nan 0.000 0.423 182 T N 0.916 115.400 114.554 -0.116 0.000 2.918 182 T HA 0.607 4.960 4.350 0.005 0.000 0.286 182 T C -0.251 174.370 174.700 -0.132 0.000 1.026 182 T CA -0.929 61.113 62.100 -0.096 0.000 1.031 182 T CB 1.389 70.198 68.868 -0.099 0.000 1.046 182 T HN 0.605 nan 8.240 nan 0.000 0.479 183 E N 1.456 121.633 120.200 -0.038 0.000 2.266 183 E HA 0.403 4.756 4.350 0.005 0.000 0.277 183 E C -0.570 176.071 176.600 0.069 0.000 1.018 183 E CA -0.600 55.820 56.400 0.033 0.000 0.840 183 E CB 1.281 31.168 29.700 0.313 0.000 1.082 183 E HN 0.577 nan 8.360 nan 0.000 0.395 184 M N 1.634 121.311 119.600 0.127 0.000 2.101 184 M HA 0.364 4.847 4.480 0.005 0.000 0.340 184 M C -0.093 176.350 176.300 0.240 0.000 1.057 184 M CA -0.571 54.804 55.300 0.126 0.000 0.984 184 M CB 1.563 34.179 32.600 0.027 0.000 1.560 184 M HN 0.730 nan 8.290 nan 0.000 0.435 185 A N 2.284 125.202 122.820 0.163 0.000 2.511 185 A HA -0.128 4.195 4.320 0.005 0.000 0.297 185 A C 0.540 178.186 177.584 0.104 0.000 1.476 185 A CA 0.696 52.807 52.037 0.122 0.000 0.757 185 A CB -2.194 16.863 19.000 0.095 0.000 1.072 185 A HN 0.958 nan 8.150 nan 0.000 0.413 186 S N -0.543 115.227 115.700 0.117 0.000 2.560 186 S HA 0.532 5.005 4.470 0.005 0.000 0.284 186 S C 0.158 174.706 174.600 -0.087 0.000 1.327 186 S CA -0.103 58.044 58.200 -0.089 0.000 1.055 186 S CB 0.802 64.020 63.200 0.030 0.000 0.868 186 S HN 0.706 nan 8.310 nan 0.000 0.506 187 I N 3.280 123.747 120.570 -0.172 0.000 2.325 187 I HA 0.275 4.448 4.170 0.005 0.000 0.291 187 I C 0.235 176.349 176.117 -0.005 0.000 1.019 187 I CA -0.223 61.047 61.300 -0.051 0.000 1.302 187 I CB 0.417 38.399 38.000 -0.029 0.000 1.401 187 I HN 0.639 nan 8.210 nan 0.000 0.485 188 N N 6.355 125.073 118.700 0.031 0.000 2.461 188 N HA 0.374 5.117 4.740 0.005 0.000 0.284 188 N C -1.320 174.209 175.510 0.032 0.000 1.049 188 N CA -0.572 52.502 53.050 0.040 0.000 0.889 188 N CB 2.079 40.583 38.487 0.027 0.000 1.365 188 N HN 0.705 nan 8.380 nan 0.000 0.499 189 N N -0.127 118.585 118.700 0.021 0.000 3.418 189 N HA 0.251 4.994 4.740 0.005 0.000 0.316 189 N C 0.623 176.099 175.510 -0.056 0.000 1.601 189 N CA -0.750 52.283 53.050 -0.030 0.000 0.805 189 N CB 0.980 39.431 38.487 -0.061 0.000 1.873 189 N HN 0.311 nan 8.380 nan 0.000 0.615 190 R N -0.628 119.822 120.500 -0.084 0.000 2.189 190 R HA -0.015 4.328 4.340 0.005 0.000 0.223 190 R C 0.989 177.224 176.300 -0.107 0.000 1.092 190 R CA 1.746 57.799 56.100 -0.079 0.000 0.989 190 R CB -0.631 29.627 30.300 -0.071 0.000 0.876 190 R HN 0.449 nan 8.270 nan 0.000 0.457 191 V N -2.751 117.043 119.914 -0.200 0.000 2.922 191 V HA 0.252 4.375 4.120 0.005 0.000 0.242 191 V C -0.046 175.964 176.094 -0.140 0.000 1.094 191 V CA -0.240 61.908 62.300 -0.253 0.000 1.106 191 V CB -0.396 31.164 31.823 -0.438 0.000 0.799 191 V HN 0.058 nan 8.190 nan 0.000 0.474 192 Y N 1.686 121.965 120.300 -0.035 0.000 2.341 192 Y HA 0.881 5.435 4.550 0.007 0.000 0.337 192 Y C 0.601 176.472 175.900 -0.049 0.000 1.014 192 Y CA -0.846 57.226 58.100 -0.047 0.000 1.111 192 Y CB 0.795 39.218 38.460 -0.061 0.000 1.194 192 Y HN 0.458 nan 8.280 nan 0.000 0.462 193 R N 0.399 120.967 120.500 0.113 0.000 2.621 193 R HA 0.856 5.199 4.340 0.005 0.000 0.284 193 R C -0.406 175.912 176.300 0.029 0.000 0.998 193 R CA -0.542 55.585 56.100 0.045 0.000 0.895 193 R CB 0.844 31.154 30.300 0.016 0.000 1.195 193 R HN 0.799 nan 8.270 nan 0.000 0.450 194 T N -1.656 112.923 114.554 0.043 0.000 2.910 194 T HA 0.486 4.839 4.350 0.005 0.000 0.287 194 T C 0.938 175.704 174.700 0.110 0.000 1.050 194 T CA -0.140 62.025 62.100 0.107 0.000 1.011 194 T CB 1.278 70.263 68.868 0.195 0.000 1.195 194 T HN 0.558 nan 8.240 nan 0.000 0.540 195 I N 1.474 122.155 120.570 0.185 0.000 2.361 195 I HA 0.183 4.356 4.170 0.005 0.000 0.251 195 I C 2.015 178.224 176.117 0.154 0.000 1.133 195 I CA 1.866 63.280 61.300 0.190 0.000 1.413 195 I CB -1.107 37.123 38.000 0.382 0.000 1.073 195 I HN 1.239 nan 8.210 nan 0.000 0.424 196 G N 0.507 109.410 108.800 0.171 0.000 2.225 196 G HA2 -0.258 3.705 3.960 0.005 0.000 0.267 196 G HA3 -0.258 3.705 3.960 0.005 0.000 0.267 196 G C 0.358 175.317 174.900 0.099 0.000 1.024 196 G CA 0.529 45.707 45.100 0.129 0.000 0.784 196 G HN 0.568 nan 8.290 nan 0.000 0.507 197 S N -0.254 115.509 115.700 0.104 0.000 2.564 197 S HA 0.691 5.164 4.470 0.005 0.000 0.274 197 S C -2.715 171.913 174.600 0.047 0.000 1.124 197 S CA -1.006 57.230 58.200 0.061 0.000 0.869 197 S CB 2.788 66.016 63.200 0.048 0.000 1.105 197 S HN 0.124 nan 8.310 nan 0.000 0.472 198 P HA 0.344 nan 4.420 nan 0.000 0.269 198 P C -1.239 176.017 177.300 -0.074 0.000 1.215 198 P CA -0.234 62.850 63.100 -0.026 0.000 0.780 198 P CB 0.341 32.017 31.700 -0.040 0.000 0.898 199 L N 1.586 122.735 121.223 -0.123 0.000 2.362 199 L HA 0.502 4.845 4.340 0.005 0.000 0.275 199 L C -0.642 175.945 176.870 -0.471 0.000 0.998 199 L CA -1.102 53.533 54.840 -0.342 0.000 0.820 199 L CB 2.126 43.933 42.059 -0.421 0.000 1.270 199 L HN 0.029 nan 8.230 nan 0.000 0.415 200 V N 3.218 122.796 119.914 -0.558 0.000 2.384 200 V HA 0.447 4.570 4.120 0.005 0.000 0.287 200 V C -0.549 175.199 176.094 -0.576 0.000 1.020 200 V CA -0.316 61.743 62.300 -0.403 0.000 0.850 200 V CB 1.355 33.048 31.823 -0.218 0.000 0.987 200 V HN 0.380 nan 8.190 nan 0.000 0.436 201 F N 6.781 126.661 119.950 -0.117 0.000 2.469 201 F HA 0.618 5.148 4.527 0.005 0.000 0.332 201 F C -1.858 173.827 175.800 -0.192 0.000 1.103 201 F CA -2.431 55.480 58.000 -0.147 0.000 0.979 201 F CB 1.938 40.898 39.000 -0.066 0.000 1.137 201 F HN 0.316 nan 8.300 nan 0.000 0.463 202 P HA 0.115 nan 4.420 nan 0.000 0.277 202 P C -0.807 176.432 177.300 -0.102 0.000 1.271 202 P CA -0.674 62.323 63.100 -0.172 0.000 0.795 202 P CB 0.879 32.410 31.700 -0.281 0.000 1.101 203 K N 0.287 120.612 120.400 -0.124 0.000 2.527 203 K HA -0.102 4.221 4.320 0.005 0.000 0.278 203 K C 0.548 177.055 176.600 -0.154 0.000 0.981 203 K CA 0.698 56.842 56.287 -0.239 0.000 1.009 203 K CB -0.238 32.007 32.500 -0.426 0.000 0.895 203 K HN 0.667 nan 8.250 nan 0.000 0.493 204 H N -1.180 117.944 119.070 0.090 0.000 4.089 204 H HA -0.198 4.362 4.556 0.005 0.000 0.142 204 H C -0.141 175.295 175.328 0.180 0.000 0.778 204 H CA 1.042 57.158 56.048 0.114 0.000 1.258 204 H CB -1.396 28.431 29.762 0.108 0.000 0.810 204 H HN 0.725 nan 8.280 nan 0.000 0.487 205 H N 0.574 119.702 119.070 0.096 0.000 2.683 205 H HA 0.398 4.957 4.556 0.005 0.000 0.339 205 H C 0.185 175.486 175.328 -0.046 0.000 1.081 205 H CA -0.086 55.992 56.048 0.050 0.000 1.432 205 H CB 1.404 31.241 29.762 0.125 0.000 1.462 205 H HN -0.139 nan 8.280 nan 0.000 0.557 206 V N 4.985 124.879 119.914 -0.033 0.000 2.409 206 V HA 0.123 4.246 4.120 0.005 0.000 0.291 206 V C -0.146 175.822 176.094 -0.210 0.000 1.020 206 V CA -0.691 61.546 62.300 -0.104 0.000 0.848 206 V CB 1.718 33.495 31.823 -0.077 0.000 0.990 206 V HN 0.433 nan 8.190 nan 0.000 0.430 207 V N 4.006 123.761 119.914 -0.266 0.000 2.347 207 V HA 0.483 4.606 4.120 0.005 0.000 0.280 207 V C 0.249 176.233 176.094 -0.184 0.000 1.021 207 V CA -0.147 61.970 62.300 -0.305 0.000 0.847 207 V CB 1.746 33.272 31.823 -0.494 0.000 0.990 207 V HN 0.857 nan 8.190 nan 0.000 0.444 208 S N 6.233 121.824 115.700 -0.181 0.000 2.449 208 S HA 0.712 5.185 4.470 0.005 0.000 0.310 208 S C -0.755 173.746 174.600 -0.166 0.000 1.096 208 S CA -0.624 57.462 58.200 -0.189 0.000 1.095 208 S CB 0.612 63.706 63.200 -0.176 0.000 1.007 208 S HN 0.569 nan 8.310 nan 0.000 0.474 209 L N 4.760 125.865 121.223 -0.196 0.000 2.282 209 L HA 0.527 4.870 4.340 0.005 0.000 0.288 209 L C -0.061 176.692 176.870 -0.195 0.000 1.033 209 L CA -0.500 54.234 54.840 -0.175 0.000 0.807 209 L CB 1.402 43.344 42.059 -0.195 0.000 1.209 209 L HN 0.615 nan 8.230 nan 0.000 0.423 210 Q N 4.294 124.019 119.800 -0.124 0.000 2.330 210 Q HA 0.412 4.755 4.340 0.005 0.000 0.269 210 Q C -2.437 173.554 176.000 -0.014 0.000 1.022 210 Q CA -1.992 53.768 55.803 -0.071 0.000 0.796 210 Q CB 2.471 31.191 28.738 -0.030 0.000 1.271 210 Q HN 0.322 nan 8.270 nan 0.000 0.450 211 P HA -0.088 nan 4.420 nan 0.000 0.267 211 P C -0.174 177.178 177.300 0.087 0.000 1.200 211 P CA 0.133 63.345 63.100 0.186 0.000 0.772 211 P CB 0.877 32.741 31.700 0.274 0.000 0.855 212 V N 2.020 121.969 119.914 0.058 0.000 2.908 212 V HA -0.009 4.114 4.120 0.005 0.000 0.240 212 V C 1.419 177.520 176.094 0.012 0.000 1.117 212 V CA 1.405 63.716 62.300 0.019 0.000 1.133 212 V CB -0.791 31.023 31.823 -0.015 0.000 0.857 212 V HN 0.460 nan 8.190 nan 0.000 0.478 213 N N -0.305 118.395 118.700 0.000 0.000 2.129 213 N HA 0.102 4.845 4.740 0.005 0.000 0.224 213 N C -0.375 175.129 175.510 -0.011 0.000 1.039 213 N CA 0.606 53.648 53.050 -0.014 0.000 1.101 213 N CB 0.251 38.718 38.487 -0.034 0.000 1.401 213 N HN 0.229 nan 8.380 nan 0.000 0.582 214 D N -0.704 119.673 120.400 -0.038 0.000 3.653 214 D HA -0.077 4.567 4.640 0.005 0.000 0.247 214 D C -0.914 175.269 176.300 -0.196 0.000 1.025 214 D CA 0.175 54.108 54.000 -0.112 0.000 1.053 214 D CB -0.516 40.213 40.800 -0.118 0.000 0.932 214 D HN 0.336 nan 8.370 nan 0.000 0.414 215 K N 0.444 120.744 120.400 -0.167 0.000 2.387 215 K HA 0.178 4.501 4.320 0.005 0.000 0.203 215 K C -0.162 176.340 176.600 -0.164 0.000 1.030 215 K CA -0.290 55.965 56.287 -0.052 0.000 1.099 215 K CB 0.800 33.349 32.500 0.082 0.000 0.863 215 K HN 0.163 nan 8.250 nan 0.000 0.529 216 D N 0.910 121.050 120.400 -0.433 0.000 2.193 216 D HA 0.416 5.059 4.640 0.005 0.000 0.244 216 D C -0.670 175.289 176.300 -0.568 0.000 1.064 216 D CA -0.156 53.678 54.000 -0.276 0.000 0.845 216 D CB 0.696 41.422 40.800 -0.124 0.000 1.148 216 D HN -0.144 nan 8.370 nan 0.000 0.464 217 F N 0.408 120.457 119.950 0.165 0.000 2.578 217 F HA 0.256 4.788 4.527 0.008 0.000 0.311 217 F C 0.199 176.096 175.800 0.161 0.000 1.094 217 F CA -1.122 56.983 58.000 0.175 0.000 0.923 217 F CB 1.823 40.929 39.000 0.177 0.000 1.230 217 F HN -0.048 nan 8.300 nan 0.000 0.450 218 Q N 2.929 122.907 119.800 0.297 0.000 2.349 218 Q HA 0.577 4.920 4.340 0.005 0.000 0.254 218 Q C -1.304 174.802 176.000 0.176 0.000 0.980 218 Q CA 0.226 56.145 55.803 0.193 0.000 0.924 218 Q CB 0.505 29.308 28.738 0.108 0.000 1.209 218 Q HN 0.559 nan 8.270 nan 0.000 0.445 219 I N 2.873 123.558 120.570 0.192 0.000 2.378 219 I HA 0.367 4.540 4.170 0.005 0.000 0.291 219 I C -0.214 175.919 176.117 0.028 0.000 0.992 219 I CA -0.740 60.612 61.300 0.087 0.000 1.154 219 I CB 1.792 39.786 38.000 -0.010 0.000 1.315 219 I HN 0.634 nan 8.210 nan 0.000 0.448 220 S N 5.748 121.450 115.700 0.004 0.000 2.549 220 S HA 0.777 5.250 4.470 0.005 0.000 0.297 220 S C -0.694 173.891 174.600 -0.025 0.000 1.115 220 S CA -0.615 57.578 58.200 -0.011 0.000 1.059 220 S CB 2.072 65.296 63.200 0.041 0.000 1.046 220 S HN 0.321 nan 8.310 nan 0.000 0.506 221 V N 3.421 123.309 119.914 -0.043 0.000 2.462 221 V HA 0.368 4.491 4.120 0.005 0.000 0.288 221 V C -0.304 175.830 176.094 0.066 0.000 1.020 221 V CA -0.432 61.877 62.300 0.014 0.000 0.857 221 V CB 0.384 32.179 31.823 -0.046 0.000 1.013 221 V HN 1.126 nan 8.190 nan 0.000 0.431 222 D N 2.047 122.540 120.400 0.156 0.000 3.771 222 D HA -0.352 4.292 4.640 0.005 0.000 0.145 222 D C 1.343 177.750 176.300 0.177 0.000 0.892 222 D CA 2.273 56.405 54.000 0.220 0.000 1.080 222 D CB -0.393 40.628 40.800 0.369 0.000 0.498 222 D HN 0.880 nan 8.370 nan 0.000 0.499 223 H N 1.160 120.283 119.070 0.088 0.000 2.428 223 H HA 0.215 4.778 4.556 0.012 0.000 0.296 223 H C 0.992 176.331 175.328 0.017 0.000 1.062 223 H CA 0.791 56.874 56.048 0.058 0.000 1.350 223 H CB -0.124 29.681 29.762 0.071 0.000 1.403 223 H HN 0.231 nan 8.280 nan 0.000 0.533 224 L N 1.225 122.390 121.223 -0.097 0.000 2.455 224 L HA 0.099 4.443 4.340 0.005 0.000 0.272 224 L C -0.373 176.412 176.870 -0.140 0.000 1.174 224 L CA 0.303 55.051 54.840 -0.153 0.000 0.869 224 L CB 0.500 42.489 42.059 -0.116 0.000 1.130 224 L HN 0.250 nan 8.230 nan 0.000 0.474 225 S N 5.692 121.308 115.700 -0.140 0.000 2.672 225 S HA 0.650 5.123 4.470 0.005 0.000 0.291 225 S C -0.801 173.766 174.600 -0.054 0.000 1.145 225 S CA -0.604 57.549 58.200 -0.079 0.000 1.013 225 S CB 0.914 64.069 63.200 -0.075 0.000 1.017 225 S HN 0.496 nan 8.310 nan 0.000 0.487 226 I N 3.928 124.488 120.570 -0.016 0.000 2.582 226 I HA 0.413 4.586 4.170 0.005 0.000 0.292 226 I C -0.932 175.190 176.117 0.008 0.000 1.066 226 I CA -1.054 60.216 61.300 -0.051 0.000 1.053 226 I CB 2.046 39.958 38.000 -0.146 0.000 1.241 226 I HN 0.470 nan 8.210 nan 0.000 0.421 227 L N 6.533 127.737 121.223 -0.032 0.000 2.325 227 L HA 0.295 4.639 4.340 0.005 0.000 0.284 227 L C -0.682 176.181 176.870 -0.013 0.000 1.089 227 L CA 0.339 55.198 54.840 0.032 0.000 0.836 227 L CB -0.354 41.717 42.059 0.019 0.000 1.184 227 L HN 0.403 nan 8.230 nan 0.000 0.444 228 H N 4.520 123.686 119.070 0.160 0.000 2.517 228 H HA 0.537 5.097 4.556 0.008 0.000 0.317 228 H C -0.351 175.116 175.328 0.233 0.000 1.080 228 H CA -0.223 55.970 56.048 0.242 0.000 1.301 228 H CB 0.788 30.747 29.762 0.327 0.000 1.425 228 H HN 0.527 nan 8.280 nan 0.000 0.471 229 R N 1.442 122.111 120.500 0.281 0.000 2.604 229 R HA 0.194 4.537 4.340 0.005 0.000 0.287 229 R C -0.458 176.006 176.300 0.274 0.000 0.970 229 R CA -0.782 55.437 56.100 0.197 0.000 0.946 229 R CB 1.007 31.356 30.300 0.082 0.000 1.127 229 R HN 0.819 nan 8.270 nan 0.000 0.473 230 D N 0.592 121.118 120.400 0.209 0.000 2.746 230 D HA -0.139 4.504 4.640 0.005 0.000 0.236 230 D C -1.090 175.400 176.300 0.317 0.000 1.129 230 D CA 0.433 54.561 54.000 0.213 0.000 0.691 230 D CB -0.533 40.364 40.800 0.162 0.000 1.077 230 D HN 0.149 nan 8.370 nan 0.000 0.432 231 V N 0.476 120.581 119.914 0.318 0.000 2.614 231 V HA 0.530 4.653 4.120 0.005 0.000 0.291 231 V C 1.705 177.883 176.094 0.141 0.000 1.049 231 V CA 1.086 63.519 62.300 0.222 0.000 1.038 231 V CB 1.056 33.069 31.823 0.317 0.000 0.980 231 V HN 0.460 nan 8.190 nan 0.000 0.481 232 Q N 3.253 123.061 119.800 0.013 0.000 2.396 232 Q HA 0.306 4.649 4.340 0.005 0.000 0.220 232 Q C 0.748 176.711 176.000 -0.061 0.000 0.900 232 Q CA 0.964 56.769 55.803 0.003 0.000 0.925 232 Q CB 0.549 29.287 28.738 0.000 0.000 1.065 232 Q HN 0.848 nan 8.270 nan 0.000 0.535 233 E N -1.273 118.836 120.200 -0.152 0.000 2.378 233 E HA 0.562 4.915 4.350 0.005 0.000 0.283 233 E C -1.873 174.540 176.600 -0.312 0.000 0.979 233 E CA -0.556 55.720 56.400 -0.207 0.000 0.795 233 E CB 1.740 31.337 29.700 -0.172 0.000 1.221 233 E HN 0.346 nan 8.360 nan 0.000 0.428 234 I N 3.244 123.592 120.570 -0.370 0.000 2.389 234 I HA 0.467 4.641 4.170 0.005 0.000 0.288 234 I C -0.211 175.591 176.117 -0.526 0.000 0.999 234 I CA -0.592 60.415 61.300 -0.488 0.000 1.129 234 I CB 1.712 39.373 38.000 -0.564 0.000 1.288 234 I HN 0.267 nan 8.210 nan 0.000 0.444 235 R N 5.252 125.442 120.500 -0.517 0.000 2.387 235 R HA 0.529 4.872 4.340 0.005 0.000 0.314 235 R C -1.755 174.274 176.300 -0.452 0.000 0.958 235 R CA -0.601 55.259 56.100 -0.400 0.000 0.846 235 R CB 1.119 31.277 30.300 -0.237 0.000 1.147 235 R HN 0.392 nan 8.270 nan 0.000 0.447 236 Y N 2.567 122.780 120.300 -0.146 0.000 2.352 236 Y HA 0.329 4.880 4.550 0.003 0.000 0.339 236 Y C -0.046 175.774 175.900 -0.134 0.000 0.992 236 Y CA -0.753 57.267 58.100 -0.133 0.000 1.100 236 Y CB 1.768 40.127 38.460 -0.168 0.000 1.192 236 Y HN 0.558 nan 8.280 nan 0.000 0.458 237 E N 0.114 120.370 120.200 0.093 0.000 2.390 237 E HA 0.503 4.856 4.350 0.005 0.000 0.280 237 E C -1.861 174.760 176.600 0.035 0.000 0.992 237 E CA -1.088 55.332 56.400 0.033 0.000 0.790 237 E CB 1.750 31.461 29.700 0.019 0.000 1.248 237 E HN 0.243 nan 8.360 nan 0.000 0.447 238 V N 1.854 121.771 119.914 0.004 0.000 2.540 238 V HA 0.026 4.149 4.120 0.005 0.000 0.297 238 V C 0.702 176.790 176.094 -0.010 0.000 1.024 238 V CA 0.229 62.521 62.300 -0.014 0.000 1.105 238 V CB 0.980 32.769 31.823 -0.057 0.000 0.938 238 V HN 0.720 nan 8.190 nan 0.000 0.482 239 S N 3.976 119.684 115.700 0.014 0.000 2.579 239 S HA 0.346 4.819 4.470 0.005 0.000 0.275 239 S C 1.316 175.922 174.600 0.010 0.000 1.345 239 S CA -0.037 58.179 58.200 0.026 0.000 1.031 239 S CB 1.238 64.469 63.200 0.052 0.000 0.892 239 S HN 0.984 nan 8.310 nan 0.000 0.529 240 A N 4.173 127.007 122.820 0.023 0.000 2.119 240 A HA 0.154 4.477 4.320 0.005 0.000 0.217 240 A C 0.802 178.406 177.584 0.034 0.000 1.153 240 A CA 0.745 52.799 52.037 0.029 0.000 0.692 240 A CB -0.196 18.831 19.000 0.045 0.000 0.799 240 A HN 0.788 nan 8.150 nan 0.000 0.458 241 K N 0.660 121.081 120.400 0.036 0.000 2.144 241 K HA 0.455 4.778 4.320 0.005 0.000 0.270 241 K C -0.467 176.140 176.600 0.012 0.000 1.005 241 K CA -0.034 56.275 56.287 0.037 0.000 0.932 241 K CB 0.975 33.505 32.500 0.049 0.000 1.021 241 K HN 0.196 nan 8.250 nan 0.000 0.462 242 K N 1.627 122.003 120.400 -0.041 0.000 2.395 242 K HA 0.421 4.744 4.320 0.005 0.000 0.247 242 K C -0.794 175.630 176.600 -0.294 0.000 0.973 242 K CA -0.890 55.305 56.287 -0.153 0.000 0.828 242 K CB 2.187 34.568 32.500 -0.197 0.000 1.272 242 K HN 0.474 nan 8.250 nan 0.000 0.439 243 I N 2.194 122.588 120.570 -0.293 0.000 2.385 243 I HA 0.193 4.366 4.170 0.005 0.000 0.294 243 I C -0.643 175.120 176.117 -0.590 0.000 0.988 243 I CA -0.518 60.559 61.300 -0.371 0.000 1.265 243 I CB 0.573 38.295 38.000 -0.462 0.000 1.388 243 I HN 0.522 nan 8.210 nan 0.000 0.480 244 H N 7.196 126.163 119.070 -0.172 0.000 2.469 244 H HA 0.376 4.935 4.556 0.006 0.000 0.342 244 H C -1.302 173.846 175.328 -0.300 0.000 1.115 244 H CA -0.294 55.663 56.048 -0.153 0.000 1.204 244 H CB 1.423 31.167 29.762 -0.029 0.000 1.492 244 H HN 0.398 nan 8.280 nan 0.000 0.499 245 F N 0.536 120.555 119.950 0.115 0.000 2.480 245 F HA 0.493 5.023 4.527 0.004 0.000 0.329 245 F C 0.522 176.350 175.800 0.046 0.000 1.091 245 F CA -0.946 57.108 58.000 0.089 0.000 0.972 245 F CB 1.500 40.474 39.000 -0.045 0.000 1.150 245 F HN 0.525 nan 8.300 nan 0.000 0.467 246 A N 4.448 127.361 122.820 0.155 0.000 2.289 246 A HA 0.852 5.175 4.320 0.005 0.000 0.298 246 A C -0.182 177.400 177.584 -0.002 0.000 1.208 246 A CA -0.560 51.390 52.037 -0.145 0.000 0.845 246 A CB 0.411 18.984 19.000 -0.712 0.000 1.125 246 A HN 0.768 nan 8.150 nan 0.000 0.517 247 R N 1.297 121.753 120.500 -0.074 0.000 2.710 247 R HA 0.715 5.058 4.340 0.005 0.000 0.270 247 R C -1.102 175.224 176.300 0.044 0.000 1.021 247 R CA -0.517 55.660 56.100 0.130 0.000 0.889 247 R CB 1.328 31.736 30.300 0.181 0.000 1.243 247 R HN 0.876 nan 8.270 nan 0.000 0.464 248 F N -1.425 118.672 119.950 0.246 0.000 1.669 248 F HA 0.036 4.566 4.527 0.005 0.000 0.393 248 F C 0.303 176.220 175.800 0.195 0.000 1.071 248 F CA 0.215 58.390 58.000 0.291 0.000 1.115 248 F CB 0.394 39.676 39.000 0.470 0.000 1.677 248 F HN 0.635 nan 8.300 nan 0.000 0.266 249 R N 0.581 121.272 120.500 0.319 0.000 2.692 249 R HA 0.652 4.995 4.340 0.005 0.000 0.269 249 R C -0.919 175.469 176.300 0.145 0.000 1.030 249 R CA 0.014 56.215 56.100 0.169 0.000 0.882 249 R CB 0.949 31.290 30.300 0.069 0.000 1.250 249 R HN 0.105 nan 8.270 nan 0.000 0.465 250 S N 0.684 116.459 115.700 0.126 0.000 2.516 250 S HA 0.554 5.027 4.470 0.005 0.000 0.282 250 S C -0.808 173.918 174.600 0.210 0.000 1.286 250 S CA 0.049 58.335 58.200 0.145 0.000 1.066 250 S CB -0.180 63.091 63.200 0.118 0.000 0.884 250 S HN 1.101 nan 8.310 nan 0.000 0.491 251 F N 7.362 127.316 119.950 0.007 0.000 3.050 251 F HA 0.458 4.988 4.527 0.005 0.000 0.382 251 F C -2.709 173.101 175.800 0.015 0.000 1.246 251 F CA -2.471 55.518 58.000 -0.019 0.000 1.217 251 F CB 0.537 39.488 39.000 -0.083 0.000 1.795 251 F HN 0.405 nan 8.300 nan 0.000 0.622 252 P HA 0.054 nan 4.420 nan 0.000 0.266 252 P C 1.084 178.270 177.300 -0.190 0.000 1.195 252 P CA 0.070 63.166 63.100 -0.006 0.000 0.768 252 P CB 0.503 32.270 31.700 0.112 0.000 0.838 253 F N 1.832 121.598 119.950 -0.307 0.000 2.087 253 F HA -0.218 4.312 4.527 0.004 0.000 0.299 253 F C 1.606 177.213 175.800 -0.322 0.000 1.100 253 F CA 1.595 59.317 58.000 -0.463 0.000 1.226 253 F CB -0.571 37.984 39.000 -0.742 0.000 0.983 253 F HN 0.404 nan 8.300 nan 0.000 0.479 254 W N 0.104 121.440 121.300 0.060 0.000 2.402 254 W HA -0.079 4.584 4.660 0.005 0.000 0.286 254 W C 2.730 179.207 176.519 -0.070 0.000 1.221 254 W CA 0.874 58.206 57.345 -0.022 0.000 1.257 254 W CB -0.450 29.064 29.460 0.091 0.000 1.120 254 W HN -0.081 nan 8.180 nan 0.000 0.551 255 R N 1.255 121.824 120.500 0.115 0.000 2.092 255 R HA -0.124 4.219 4.340 0.005 0.000 0.231 255 R C 2.318 178.634 176.300 0.026 0.000 1.119 255 R CA 1.417 57.579 56.100 0.103 0.000 0.970 255 R CB -0.375 30.017 30.300 0.152 0.000 0.864 255 R HN 0.072 nan 8.270 nan 0.000 0.440 256 R N 0.108 120.394 120.500 -0.357 0.000 2.096 256 R HA -0.096 4.247 4.340 0.005 0.000 0.235 256 R C 2.004 178.177 176.300 -0.212 0.000 1.127 256 R CA 1.624 57.469 56.100 -0.425 0.000 0.968 256 R CB -0.108 29.734 30.300 -0.764 0.000 0.861 256 R HN 0.149 nan 8.270 nan 0.000 0.440 257 V N 0.668 120.435 119.914 -0.246 0.000 2.295 257 V HA -0.281 3.842 4.120 0.005 0.000 0.246 257 V C 2.481 178.663 176.094 0.148 0.000 1.049 257 V CA 2.139 64.418 62.300 -0.035 0.000 1.024 257 V CB -0.896 30.906 31.823 -0.034 0.000 0.648 257 V HN 0.528 nan 8.190 nan 0.000 0.447 258 H N 0.581 119.692 119.070 0.068 0.000 2.289 258 H HA -0.218 4.342 4.556 0.005 0.000 0.296 258 H C 2.053 177.406 175.328 0.043 0.000 1.091 258 H CA 2.328 58.420 56.048 0.074 0.000 1.274 258 H CB -0.194 29.609 29.762 0.069 0.000 1.364 258 H HN 0.394 nan 8.280 nan 0.000 0.490 259 D N -0.224 120.222 120.400 0.078 0.000 2.178 259 D HA -0.084 4.559 4.640 0.005 0.000 0.201 259 D C 2.258 178.468 176.300 -0.149 0.000 0.980 259 D CA 1.134 55.138 54.000 0.008 0.000 0.842 259 D CB -0.108 40.784 40.800 0.154 0.000 0.948 259 D HN 0.289 nan 8.370 nan 0.000 0.472 260 S N -1.176 114.387 115.700 -0.227 0.000 2.458 260 S HA 0.104 4.577 4.470 0.005 0.000 0.223 260 S C 1.227 175.393 174.600 -0.723 0.000 1.019 260 S CA 0.221 58.110 58.200 -0.518 0.000 0.937 260 S CB 0.206 62.962 63.200 -0.740 0.000 0.788 260 S HN 0.221 nan 8.310 nan 0.000 0.511 261 F N -0.523 119.315 119.950 -0.186 0.000 2.747 261 F HA 0.392 4.921 4.527 0.004 0.000 0.305 261 F C 1.516 177.208 175.800 -0.180 0.000 1.065 261 F CA -0.160 57.740 58.000 -0.166 0.000 1.230 261 F CB 0.260 39.173 39.000 -0.144 0.000 1.027 261 F HN 0.085 nan 8.300 nan 0.000 0.607 262 I N 0.460 120.957 120.570 -0.120 0.000 3.098 262 I HA 0.238 4.411 4.170 0.005 0.000 0.241 262 I C 0.696 176.653 176.117 -0.266 0.000 1.081 262 I CA 1.164 62.338 61.300 -0.210 0.000 1.487 262 I CB -0.881 36.941 38.000 -0.295 0.000 1.366 262 I HN -0.008 nan 8.210 nan 0.000 0.463 263 E N 0.741 120.662 120.200 -0.464 0.000 2.354 263 E HA 0.489 4.842 4.350 0.005 0.000 0.283 263 E C -0.173 176.329 176.600 -0.163 0.000 0.938 263 E CA 0.056 56.311 56.400 -0.241 0.000 0.777 263 E CB -0.146 29.496 29.700 -0.098 0.000 1.222 263 E HN 0.492 nan 8.360 nan 0.000 0.423 264 D N 0.000 120.356 120.400 -0.073 0.000 6.856 264 D HA 0.000 4.643 4.640 0.005 0.000 0.175 264 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 264 D CB 0.000 40.810 40.800 0.017 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683