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 3pto_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDXXX XXLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 3 V N 1.146 121.059 119.914 -0.002 0.000 0.690 3 V HA -0.279 3.841 4.120 0.000 0.000 0.092 3 V C 0.143 176.236 176.094 -0.001 0.000 0.776 3 V CA 1.589 63.888 62.300 -0.001 0.000 3.098 3 V CB -1.828 29.994 31.823 -0.001 0.000 0.186 3 V HN 0.709 nan 8.190 nan 0.000 0.079 4 T N 0.858 115.412 114.554 -0.001 0.000 3.335 4 T HA 0.574 4.924 4.350 0.000 0.000 0.321 4 T C -0.826 173.874 174.700 -0.000 0.000 0.960 4 T CA -0.120 61.980 62.100 -0.001 0.000 1.034 4 T CB 1.443 70.311 68.868 -0.001 0.000 1.040 4 T HN 0.812 nan 8.240 nan 0.000 0.454 5 V N 5.403 125.317 119.914 -0.000 0.000 2.383 5 V HA 0.527 4.647 4.120 0.000 0.000 0.275 5 V C 0.145 176.239 176.094 0.000 0.000 1.036 5 V CA -0.752 61.548 62.300 0.000 0.000 0.889 5 V CB 0.971 32.794 31.823 0.000 0.000 0.985 5 V HN 0.814 nan 8.190 nan 0.000 0.459 6 K N 3.961 124.362 120.400 0.000 0.000 2.316 6 K HA 0.720 5.040 4.320 0.000 0.000 0.251 6 K C -0.457 176.144 176.600 0.001 0.000 0.934 6 K CA -1.039 55.248 56.287 0.000 0.000 0.802 6 K CB 2.289 34.789 32.500 0.000 0.000 1.171 6 K HN 0.501 nan 8.250 nan 0.000 0.426 7 R N 4.027 124.527 120.500 0.001 0.000 2.248 7 R HA 0.107 4.447 4.340 0.000 0.000 0.328 7 R C 1.189 177.490 176.300 0.001 0.000 1.067 7 R CA -0.342 55.758 56.100 0.001 0.000 0.924 7 R CB 0.259 30.559 30.300 0.001 0.000 1.013 7 R HN 1.012 nan 8.270 nan 0.000 0.454 8 I N 4.096 124.666 120.570 0.001 0.000 2.113 8 I HA -0.217 3.953 4.170 0.000 0.000 0.238 8 I C 1.594 177.712 176.117 0.001 0.000 1.070 8 I CA 1.271 62.572 61.300 0.001 0.000 1.332 8 I CB -0.313 37.688 38.000 0.001 0.000 1.044 8 I HN 0.712 nan 8.210 nan 0.000 0.402 9 I N 3.213 123.783 120.570 0.001 0.000 2.147 9 I HA -0.354 3.816 4.170 0.000 0.000 0.245 9 I C 1.517 177.634 176.117 0.001 0.000 1.059 9 I CA 2.549 63.849 61.300 0.001 0.000 1.320 9 I CB -0.853 37.148 38.000 0.001 0.000 1.021 9 I HN 0.817 nan 8.210 nan 0.000 0.415 10 D N -2.026 118.375 120.400 0.001 0.000 2.535 10 D HA 0.040 4.680 4.640 0.000 0.000 0.229 10 D C 0.407 176.708 176.300 0.000 0.000 1.238 10 D CA -0.278 53.722 54.000 0.001 0.000 0.824 10 D CB -1.153 39.647 40.800 0.001 0.000 1.045 10 D HN 0.324 nan 8.370 nan 0.000 0.500 11 N N 1.082 119.782 118.700 0.000 0.000 2.689 11 N HA -0.162 4.578 4.740 0.000 0.000 0.263 11 N C -0.830 174.681 175.510 0.000 0.000 0.987 11 N CA 1.404 54.455 53.050 0.000 0.000 0.782 11 N CB -0.743 37.744 38.487 0.000 0.000 0.903 11 N HN 0.611 nan 8.380 nan 0.000 0.547 12 T N -3.167 111.387 114.554 0.000 0.000 2.918 12 T HA 0.570 4.920 4.350 0.000 0.000 0.286 12 T C 0.590 175.290 174.700 0.000 0.000 1.026 12 T CA -0.891 61.209 62.100 0.000 0.000 1.031 12 T CB 2.405 71.273 68.868 0.000 0.000 1.046 12 T HN -0.059 nan 8.240 nan 0.000 0.479 13 V N 2.327 122.241 119.914 0.000 0.000 2.686 13 V HA 0.414 4.534 4.120 0.000 0.000 0.295 13 V C 0.237 176.331 176.094 0.000 0.000 1.055 13 V CA -0.577 61.723 62.300 0.000 0.000 1.050 13 V CB 1.003 32.826 31.823 0.000 0.000 0.984 13 V HN 0.867 nan 8.190 nan 0.000 0.482 14 I N 3.806 124.376 120.570 0.000 0.000 2.608 14 I HA 0.496 4.666 4.170 0.000 0.000 0.295 14 I C -0.753 175.364 176.117 0.000 0.000 1.049 14 I CA -0.631 60.669 61.300 0.000 0.000 1.063 14 I CB 2.236 40.237 38.000 0.001 0.000 1.248 14 I HN 0.352 nan 8.210 nan 0.000 0.424 15 V N 7.913 127.827 119.914 0.000 0.000 2.233 15 V HA 0.279 4.399 4.120 0.000 0.000 0.261 15 V C -2.135 173.959 176.094 -0.000 0.000 1.076 15 V CA -1.344 60.956 62.300 -0.000 0.000 1.001 15 V CB 0.104 31.927 31.823 -0.000 0.000 1.206 15 V HN 0.607 nan 8.190 nan 0.000 0.468 16 P HA 0.127 nan 4.420 nan 0.000 0.261 16 P C -0.501 176.799 177.300 -0.001 0.000 1.183 16 P CA 0.475 63.575 63.100 -0.001 0.000 0.761 16 P CB 0.496 32.196 31.700 -0.001 0.000 0.785 17 K N 2.561 122.961 120.400 -0.001 0.000 2.509 17 K HA 0.774 5.094 4.320 0.000 0.000 0.266 17 K C -0.901 175.698 176.600 -0.001 0.000 0.987 17 K CA -1.230 55.056 56.287 -0.001 0.000 0.868 17 K CB 1.599 34.098 32.500 -0.001 0.000 1.421 17 K HN 0.255 nan 8.250 nan 0.000 0.444 18 L N -2.737 118.484 121.223 -0.002 0.000 2.469 18 L HA 0.626 4.966 4.340 0.000 0.000 0.256 18 L C -2.819 174.050 176.870 -0.002 0.000 1.006 18 L CA -1.828 53.011 54.840 -0.002 0.000 0.832 18 L CB -0.405 41.652 42.059 -0.003 0.000 1.421 18 L HN 0.481 nan 8.230 nan 0.000 0.410 19 P HA 0.323 nan 4.420 nan 0.000 0.264 19 P C -0.425 176.873 177.300 -0.002 0.000 1.173 19 P CA 0.331 63.431 63.100 -0.001 0.000 0.761 19 P CB 0.195 31.895 31.700 -0.001 0.000 0.794 20 A N 2.672 125.491 122.820 -0.002 0.000 2.445 20 A HA 0.280 4.600 4.320 0.000 0.000 0.242 20 A C 0.379 177.961 177.584 -0.003 0.000 1.075 20 A CA -0.004 52.031 52.037 -0.002 0.000 0.777 20 A CB -0.057 18.942 19.000 -0.002 0.000 1.013 20 A HN 0.617 nan 8.150 nan 0.000 0.493 21 N N -0.126 118.571 118.700 -0.004 0.000 2.312 21 N HA 0.544 5.284 4.740 0.000 0.000 0.296 21 N C -0.157 175.350 175.510 -0.005 0.000 1.193 21 N CA -0.293 52.754 53.050 -0.005 0.000 0.773 21 N CB 2.258 40.741 38.487 -0.007 0.000 1.435 21 N HN 0.755 nan 8.380 nan 0.000 0.484 22 E N -0.351 119.845 120.200 -0.006 0.000 4.003 22 E HA 0.128 4.478 4.350 0.000 0.000 0.198 22 E C -1.473 175.122 176.600 -0.008 0.000 1.192 22 E CA 0.044 56.441 56.400 -0.005 0.000 0.769 22 E CB -0.297 29.401 29.700 -0.003 0.000 2.961 22 E HN 0.725 nan 8.360 nan 0.000 0.546 23 D N 1.991 122.386 120.400 -0.008 0.000 6.046 23 D HA -0.144 4.496 4.640 0.000 0.000 0.178 23 D C -2.332 173.957 176.300 -0.019 0.000 1.205 23 D CA 0.132 54.125 54.000 -0.011 0.000 0.863 23 D CB -1.115 39.678 40.800 -0.012 0.000 1.299 23 D HN -0.033 nan 8.370 nan 0.000 0.724 24 P HA 0.143 nan 4.420 nan 0.000 0.271 24 P C 0.371 177.644 177.300 -0.045 0.000 1.218 24 P CA -0.763 62.324 63.100 -0.020 0.000 0.780 24 P CB 0.883 32.583 31.700 0.001 0.000 0.901 25 V N -0.226 119.636 119.914 -0.086 0.000 3.185 25 V HA 0.315 4.435 4.120 0.000 0.000 0.305 25 V C -0.062 175.945 176.094 -0.146 0.000 1.090 25 V CA -0.146 62.053 62.300 -0.169 0.000 1.107 25 V CB 0.331 31.956 31.823 -0.330 0.000 1.061 25 V HN 0.437 nan 8.190 nan 0.000 0.480 26 E N 1.924 122.024 120.200 -0.167 0.000 2.216 26 E HA 0.459 4.809 4.350 0.000 0.000 0.260 26 E C -1.635 174.913 176.600 -0.087 0.000 0.880 26 E CA -0.434 55.931 56.400 -0.058 0.000 0.765 26 E CB 1.704 31.401 29.700 -0.006 0.000 1.174 26 E HN 0.758 nan 8.360 nan 0.000 0.417 27 Y N 2.891 123.218 120.300 0.045 0.000 2.300 27 Y HA 0.102 4.652 4.550 0.000 0.000 0.328 27 Y C -1.088 174.879 175.900 0.111 0.000 1.270 27 Y CA -1.634 56.527 58.100 0.101 0.000 1.352 27 Y CB 0.303 38.836 38.460 0.122 0.000 1.286 27 Y HN 0.491 nan 8.280 nan 0.000 0.536 28 P HA -0.173 nan 4.420 nan 0.000 0.215 28 P C 1.081 178.430 177.300 0.081 0.000 1.157 28 P CA 2.041 65.192 63.100 0.086 0.000 0.859 28 P CB -0.039 31.717 31.700 0.093 0.000 0.786 29 A N 1.150 124.143 122.820 0.288 0.000 1.873 29 A HA -0.205 4.115 4.320 0.000 0.000 0.218 29 A C 1.569 179.335 177.584 0.303 0.000 1.193 29 A CA 2.261 54.541 52.037 0.403 0.000 0.629 29 A CB -1.781 17.537 19.000 0.530 0.000 0.826 29 A HN 0.116 nan 8.150 nan 0.000 0.447 30 D N -2.139 118.412 120.400 0.252 0.000 2.387 30 D HA 0.015 4.655 4.640 0.000 0.000 0.257 30 D C 0.667 177.062 176.300 0.159 0.000 1.198 30 D CA 0.668 54.778 54.000 0.182 0.000 0.945 30 D CB -0.275 40.622 40.800 0.162 0.000 0.907 30 D HN 0.744 nan 8.370 nan 0.000 0.518 31 Y N -1.266 119.026 120.300 -0.013 0.000 2.585 31 Y HA 0.191 4.741 4.550 0.000 0.000 0.272 31 Y C 0.965 176.719 175.900 -0.244 0.000 1.119 31 Y CA -0.071 57.931 58.100 -0.163 0.000 1.255 31 Y CB -0.017 38.259 38.460 -0.307 0.000 1.284 31 Y HN -0.170 nan 8.280 nan 0.000 0.499 32 F N 0.671 120.670 119.950 0.082 0.000 2.816 32 F HA 0.177 4.704 4.527 0.000 0.000 0.302 32 F C 1.889 177.654 175.800 -0.057 0.000 1.178 32 F CA 0.322 58.304 58.000 -0.031 0.000 1.421 32 F CB -0.049 38.997 39.000 0.077 0.000 1.114 32 F HN -0.052 nan 8.300 nan 0.000 0.573 33 R N 0.284 120.823 120.500 0.065 0.000 2.075 33 R HA -0.016 4.324 4.340 0.000 0.000 0.226 33 R C 1.917 178.182 176.300 -0.059 0.000 1.114 33 R CA 1.127 57.245 56.100 0.030 0.000 0.972 33 R CB -0.112 30.211 30.300 0.038 0.000 0.869 33 R HN -0.037 nan 8.270 nan 0.000 0.437 34 K N -0.330 119.965 120.400 -0.175 0.000 2.005 34 K HA 0.124 4.444 4.320 0.000 0.000 0.214 34 K C 1.038 177.490 176.600 -0.247 0.000 1.030 34 K CA 0.956 57.114 56.287 -0.215 0.000 0.955 34 K CB -0.763 31.576 32.500 -0.268 0.000 0.767 34 K HN 0.018 nan 8.250 nan 0.000 0.446 35 S N -0.217 115.217 115.700 -0.444 0.000 2.681 35 S HA 0.289 4.759 4.470 0.000 0.000 0.270 35 S C 0.123 174.595 174.600 -0.214 0.000 1.209 35 S CA -0.237 57.755 58.200 -0.348 0.000 0.988 35 S CB 0.623 63.559 63.200 -0.440 0.000 1.006 35 S HN 0.149 nan 8.310 nan 0.000 0.558 36 K N 0.533 120.888 120.400 -0.074 0.000 2.734 36 K HA 0.300 4.620 4.320 0.000 0.000 0.200 36 K C -0.978 175.683 176.600 0.100 0.000 1.120 36 K CA -0.188 56.154 56.287 0.091 0.000 1.067 36 K CB 0.372 32.913 32.500 0.067 0.000 0.771 36 K HN 0.743 nan 8.250 nan 0.000 0.481 37 E N -0.359 119.856 120.200 0.026 0.000 2.423 37 E HA 0.330 4.680 4.350 0.000 0.000 0.280 37 E C -0.930 175.627 176.600 -0.072 0.000 1.030 37 E CA -0.971 55.424 56.400 -0.009 0.000 0.812 37 E CB 1.202 30.881 29.700 -0.036 0.000 1.313 37 E HN -0.063 nan 8.360 nan 0.000 0.456 38 I N 0.627 121.108 120.570 -0.149 0.000 2.390 38 I HA 0.342 4.512 4.170 0.000 0.000 0.283 38 I C -2.408 173.577 176.117 -0.220 0.000 1.016 38 I CA -2.420 58.751 61.300 -0.215 0.000 1.151 38 I CB 0.989 38.742 38.000 -0.413 0.000 1.293 38 I HN 0.307 nan 8.210 nan 0.000 0.458 39 P HA 0.117 nan 4.420 nan 0.000 0.266 39 P C -0.626 176.352 177.300 -0.537 0.000 1.215 39 P CA -0.020 62.809 63.100 -0.452 0.000 0.763 39 P CB 1.565 32.922 31.700 -0.571 0.000 0.806 40 L N 5.643 126.599 121.223 -0.446 0.000 2.313 40 L HA 0.305 4.645 4.340 0.000 0.000 0.273 40 L C -0.529 176.152 176.870 -0.315 0.000 1.028 40 L CA -1.088 53.576 54.840 -0.293 0.000 0.871 40 L CB 0.234 42.245 42.059 -0.079 0.000 1.242 40 L HN 0.287 nan 8.230 nan 0.000 0.434 41 Y N 5.355 125.640 120.300 -0.025 0.000 2.624 41 Y HA 0.174 4.724 4.550 0.000 0.000 0.354 41 Y C 0.987 176.842 175.900 -0.074 0.000 1.051 41 Y CA -0.362 57.707 58.100 -0.052 0.000 1.377 41 Y CB 0.154 38.589 38.460 -0.042 0.000 1.168 41 Y HN 0.422 nan 8.280 nan 0.000 0.525 42 I N 3.145 123.712 120.570 -0.004 0.000 3.531 42 I HA 0.027 4.197 4.170 0.000 0.000 0.341 42 I C 0.459 176.510 176.117 -0.110 0.000 1.550 42 I CA -0.243 61.001 61.300 -0.094 0.000 1.087 42 I CB -0.303 37.556 38.000 -0.235 0.000 1.408 42 I HN 0.639 nan 8.210 nan 0.000 0.484 43 N N 1.629 120.307 118.700 -0.037 0.000 1.200 43 N HA -0.280 4.460 4.740 0.000 0.000 0.113 43 N C 1.047 176.506 175.510 -0.086 0.000 0.317 43 N CA 2.475 55.494 53.050 -0.052 0.000 0.854 43 N CB -1.666 36.791 38.487 -0.050 0.000 0.794 43 N HN 0.545 nan 8.380 nan 0.000 1.352 44 T N -0.678 113.828 114.554 -0.081 0.000 2.871 44 T HA 0.311 4.661 4.350 0.000 0.000 0.296 44 T C -0.085 174.547 174.700 -0.114 0.000 0.998 44 T CA -0.137 61.914 62.100 -0.082 0.000 1.162 44 T CB 0.262 69.093 68.868 -0.061 0.000 0.947 44 T HN 0.311 nan 8.240 nan 0.000 0.536 45 T N 3.993 118.478 114.554 -0.114 0.000 2.930 45 T HA 0.533 4.883 4.350 0.000 0.000 0.313 45 T C -0.558 174.094 174.700 -0.080 0.000 1.019 45 T CA -0.960 61.062 62.100 -0.131 0.000 1.004 45 T CB 0.870 69.633 68.868 -0.176 0.000 0.987 45 T HN 0.572 nan 8.240 nan 0.000 0.456 46 K N 1.922 122.284 120.400 -0.063 0.000 2.790 46 K HA 0.515 4.835 4.320 0.000 0.000 0.253 46 K C -0.764 175.833 176.600 -0.005 0.000 1.082 46 K CA -0.457 55.810 56.287 -0.033 0.000 1.067 46 K CB 1.213 33.690 32.500 -0.039 0.000 1.284 46 K HN 0.602 nan 8.250 nan 0.000 0.529 47 S N 1.798 117.504 115.700 0.010 0.000 3.232 47 S HA -0.129 4.341 4.470 0.000 0.000 0.706 47 S C 0.593 175.226 174.600 0.054 0.000 0.765 47 S CA -0.263 57.959 58.200 0.036 0.000 1.402 47 S CB -0.538 62.695 63.200 0.056 0.000 1.062 47 S HN 0.476 nan 8.310 nan 0.000 0.744 48 L N 2.234 123.492 121.223 0.058 0.000 2.450 48 L HA 0.006 4.346 4.340 0.000 0.000 0.224 48 L C 2.195 179.139 176.870 0.123 0.000 1.149 48 L CA 2.131 57.026 54.840 0.092 0.000 0.816 48 L CB -0.589 41.515 42.059 0.074 0.000 0.932 48 L HN 0.817 nan 8.230 nan 0.000 0.449 49 S N -1.959 113.795 115.700 0.089 0.000 2.514 49 S HA -0.007 4.463 4.470 0.000 0.000 0.223 49 S C 1.592 176.228 174.600 0.061 0.000 1.046 49 S CA -0.070 58.175 58.200 0.075 0.000 0.914 49 S CB 0.039 63.272 63.200 0.055 0.000 0.807 49 S HN 0.313 nan 8.310 nan 0.000 0.497 50 D N 1.923 122.372 120.400 0.082 0.000 2.117 50 D HA -0.007 4.633 4.640 0.000 0.000 0.198 50 D C 1.898 178.323 176.300 0.209 0.000 0.982 50 D CA 0.949 55.017 54.000 0.112 0.000 0.828 50 D CB -0.283 40.646 40.800 0.214 0.000 0.967 50 D HN 0.374 nan 8.370 nan 0.000 0.464 51 L N 0.512 121.848 121.223 0.189 0.000 2.017 51 L HA -0.140 4.200 4.340 0.000 0.000 0.208 51 L C 2.622 179.473 176.870 -0.031 0.000 1.073 51 L CA 0.958 55.868 54.840 0.118 0.000 0.745 51 L CB -0.351 41.763 42.059 0.092 0.000 0.894 51 L HN -0.030 nan 8.230 nan 0.000 0.432 52 R N 0.091 120.546 120.500 -0.075 0.000 2.153 52 R HA -0.219 4.121 4.340 0.000 0.000 0.252 52 R C 2.060 178.254 176.300 -0.177 0.000 1.158 52 R CA 1.795 57.723 56.100 -0.287 0.000 0.975 52 R CB -0.433 29.827 30.300 -0.067 0.000 0.871 52 R HN 0.477 nan 8.270 nan 0.000 0.450 53 G N -1.113 107.650 108.800 -0.063 0.000 2.408 53 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 53 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 53 G C 0.952 175.810 174.900 -0.070 0.000 1.177 53 G CA 0.315 45.385 45.100 -0.051 0.000 0.802 53 G HN 0.319 nan 8.290 nan 0.000 0.533 54 Y N 1.278 121.504 120.300 -0.124 0.000 2.139 54 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 54 Y C 3.130 178.999 175.900 -0.051 0.000 1.179 54 Y CA 1.884 59.911 58.100 -0.123 0.000 1.161 54 Y CB -0.556 37.699 38.460 -0.342 0.000 0.970 54 Y HN 0.152 nan 8.280 nan 0.000 0.511 55 V N -2.717 117.238 119.914 0.069 0.000 2.346 55 V HA -0.260 3.860 4.120 0.000 0.000 0.244 55 V C 1.987 178.147 176.094 0.111 0.000 1.037 55 V CA 1.580 63.909 62.300 0.049 0.000 1.029 55 V CB -1.581 30.178 31.823 -0.107 0.000 0.663 55 V HN 0.495 nan 8.190 nan 0.000 0.454 56 Y N 0.938 121.175 120.300 -0.106 0.000 2.114 56 Y HA -0.379 4.171 4.550 0.000 0.000 0.282 56 Y C 2.903 178.804 175.900 0.002 0.000 1.165 56 Y CA 2.287 60.353 58.100 -0.057 0.000 1.148 56 Y CB 0.114 38.532 38.460 -0.071 0.000 0.972 56 Y HN 0.332 nan 8.280 nan 0.000 0.504 57 Q N -0.097 119.677 119.800 -0.043 0.000 2.033 57 Q HA 0.016 4.356 4.340 0.000 0.000 0.196 57 Q C 2.388 178.388 176.000 0.001 0.000 0.970 57 Q CA 1.485 57.210 55.803 -0.129 0.000 0.828 57 Q CB -0.754 27.897 28.738 -0.145 0.000 0.895 57 Q HN 0.531 nan 8.270 nan 0.000 0.440 58 G N 0.195 109.034 108.800 0.064 0.000 2.516 58 G HA2 -0.231 3.729 3.960 0.000 0.000 0.221 58 G HA3 -0.231 3.729 3.960 0.000 0.000 0.221 58 G C 1.162 176.140 174.900 0.130 0.000 1.107 58 G CA 0.711 45.877 45.100 0.110 0.000 0.747 58 G HN 0.343 nan 8.290 nan 0.000 0.567 59 L N -0.682 120.629 121.223 0.147 0.000 2.375 59 L HA 0.149 4.489 4.340 0.000 0.000 0.215 59 L C 1.851 178.791 176.870 0.118 0.000 1.108 59 L CA 0.474 55.426 54.840 0.185 0.000 0.830 59 L CB 0.118 42.339 42.059 0.269 0.000 0.959 59 L HN 0.141 nan 8.230 nan 0.000 0.457 60 K N 0.322 120.767 120.400 0.076 0.000 2.627 60 K HA 0.144 4.464 4.320 0.000 0.000 0.212 60 K C -0.340 176.281 176.600 0.034 0.000 1.041 60 K CA 0.003 56.318 56.287 0.046 0.000 1.205 60 K CB -0.044 32.465 32.500 0.014 0.000 0.936 60 K HN 0.199 nan 8.250 nan 0.000 0.489 61 S N -1.815 113.910 115.700 0.041 0.000 2.606 61 S HA 0.216 4.686 4.470 0.000 0.000 0.290 61 S C -0.200 174.425 174.600 0.041 0.000 1.103 61 S CA -1.211 57.009 58.200 0.033 0.000 0.870 61 S CB 0.917 64.135 63.200 0.029 0.000 1.077 61 S HN 0.182 nan 8.310 nan 0.000 0.448 62 G N 1.474 110.289 108.800 0.025 0.000 2.821 62 G HA2 0.421 4.381 3.960 0.000 0.000 0.289 62 G HA3 0.421 4.381 3.960 0.000 0.000 0.289 62 G C 0.561 175.489 174.900 0.047 0.000 0.771 62 G CA -0.027 45.087 45.100 0.024 0.000 1.908 62 G HN 1.120 nan 8.290 nan 0.000 0.539 63 N N 0.087 118.833 118.700 0.077 0.000 1.850 63 N HA -0.122 4.618 4.740 0.000 0.000 0.225 63 N C -0.215 175.355 175.510 0.100 0.000 1.455 63 N CA -0.248 52.848 53.050 0.077 0.000 0.689 63 N CB -0.314 38.207 38.487 0.056 0.000 1.034 63 N HN 0.254 nan 8.380 nan 0.000 0.581 64 V N 1.762 121.762 119.914 0.143 0.000 2.585 64 V HA 0.306 4.426 4.120 0.000 0.000 0.296 64 V C 0.369 176.532 176.094 0.114 0.000 1.035 64 V CA 0.082 62.480 62.300 0.163 0.000 1.084 64 V CB 0.793 32.742 31.823 0.211 0.000 0.953 64 V HN 0.419 nan 8.190 nan 0.000 0.483 65 S N 5.374 121.094 115.700 0.032 0.000 2.505 65 S HA 0.136 4.606 4.470 0.000 0.000 0.276 65 S C 0.915 175.438 174.600 -0.129 0.000 1.274 65 S CA -0.344 57.795 58.200 -0.102 0.000 1.053 65 S CB 0.688 63.679 63.200 -0.349 0.000 0.919 65 S HN 0.820 nan 8.310 nan 0.000 0.490 66 I N 6.542 127.021 120.570 -0.152 0.000 2.530 66 I HA -0.120 4.050 4.170 0.000 0.000 0.257 66 I C 1.590 177.578 176.117 -0.215 0.000 1.179 66 I CA 1.388 62.507 61.300 -0.302 0.000 1.440 66 I CB -0.214 37.636 38.000 -0.250 0.000 1.087 66 I HN 0.799 nan 8.210 nan 0.000 0.440 67 I N -0.856 119.613 120.570 -0.168 0.000 2.614 67 I HA -0.261 3.909 4.170 0.000 0.000 0.258 67 I C 2.094 178.178 176.117 -0.056 0.000 1.189 67 I CA 1.208 62.430 61.300 -0.131 0.000 1.462 67 I CB -0.949 36.946 38.000 -0.174 0.000 1.092 67 I HN 0.377 nan 8.210 nan 0.000 0.442 68 H N 0.247 119.238 119.070 -0.132 0.000 2.384 68 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 68 H C 2.415 177.705 175.328 -0.062 0.000 1.057 68 H CA 1.227 57.203 56.048 -0.120 0.000 1.370 68 H CB 0.414 30.104 29.762 -0.120 0.000 1.417 68 H HN 0.209 nan 8.280 nan 0.000 0.527 69 V N -0.382 119.533 119.914 0.002 0.000 2.295 69 V HA -0.243 3.877 4.120 0.000 0.000 0.246 69 V C 1.479 177.593 176.094 0.033 0.000 1.049 69 V CA 2.104 64.390 62.300 -0.024 0.000 1.024 69 V CB -0.785 30.838 31.823 -0.333 0.000 0.648 69 V HN 0.418 nan 8.190 nan 0.000 0.447 70 N N 1.082 119.773 118.700 -0.014 0.000 2.060 70 N HA -0.195 4.545 4.740 0.000 0.000 0.195 70 N C 2.035 177.560 175.510 0.025 0.000 1.028 70 N CA 1.855 54.922 53.050 0.029 0.000 0.861 70 N CB -0.317 38.180 38.487 0.016 0.000 1.029 70 N HN 0.531 nan 8.380 nan 0.000 0.428 71 S N 0.039 115.752 115.700 0.021 0.000 2.368 71 S HA -0.143 4.328 4.470 0.000 0.000 0.224 71 S C 1.687 176.319 174.600 0.054 0.000 1.029 71 S CA 0.680 58.879 58.200 -0.002 0.000 0.988 71 S CB -0.384 62.809 63.200 -0.011 0.000 0.838 71 S HN 0.435 nan 8.310 nan 0.000 0.462 72 Y N 2.258 122.542 120.300 -0.027 0.000 2.133 72 Y HA -0.121 4.429 4.550 0.000 0.000 0.287 72 Y C 1.980 177.881 175.900 0.002 0.000 1.134 72 Y CA 1.301 59.390 58.100 -0.019 0.000 1.133 72 Y CB -0.387 38.055 38.460 -0.030 0.000 0.987 72 Y HN 0.092 nan 8.280 nan 0.000 0.502 73 L N -0.627 120.463 121.223 -0.222 0.000 1.978 73 L HA -0.327 4.013 4.340 0.000 0.000 0.218 73 L C 2.434 179.212 176.870 -0.154 0.000 1.075 73 L CA 2.081 56.761 54.840 -0.268 0.000 0.767 73 L CB -1.071 40.952 42.059 -0.059 0.000 0.890 73 L HN 0.378 nan 8.230 nan 0.000 0.434 74 Y N 0.827 120.986 120.300 -0.234 0.000 2.069 74 Y HA -0.314 4.236 4.550 -0.000 0.000 0.278 74 Y C 2.321 178.057 175.900 -0.273 0.000 1.175 74 Y CA 1.900 59.741 58.100 -0.432 0.000 1.134 74 Y CB -0.864 37.288 38.460 -0.514 0.000 0.965 74 Y HN 0.132 nan 8.280 nan 0.000 0.498 75 G N -0.985 107.855 108.800 0.067 0.000 2.422 75 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 75 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 75 G C 1.630 176.478 174.900 -0.087 0.000 1.146 75 G CA 0.791 45.915 45.100 0.039 0.000 0.769 75 G HN 0.620 nan 8.290 nan 0.000 0.547 76 A N -0.461 122.191 122.820 -0.280 0.000 2.218 76 A HA 0.500 4.820 4.320 0.000 0.000 0.209 76 A C 1.974 179.466 177.584 -0.153 0.000 1.168 76 A CA 0.271 52.142 52.037 -0.276 0.000 0.804 76 A CB -0.016 18.626 19.000 -0.598 0.000 0.834 76 A HN 0.342 nan 8.150 nan 0.000 0.482 77 L N -1.525 119.629 121.223 -0.115 0.000 2.731 77 L HA 0.118 4.458 4.340 0.000 0.000 0.240 77 L C 0.593 177.439 176.870 -0.040 0.000 1.120 77 L CA 0.036 54.843 54.840 -0.056 0.000 0.913 77 L CB 0.221 42.252 42.059 -0.047 0.000 1.213 77 L HN 0.124 nan 8.230 nan 0.000 0.515 78 K N 0.852 121.232 120.400 -0.035 0.000 2.878 78 K HA -0.022 4.298 4.320 0.000 0.000 0.242 78 K C -0.020 176.540 176.600 -0.067 0.000 0.985 78 K CA -0.084 56.166 56.287 -0.062 0.000 1.168 78 K CB -1.046 31.392 32.500 -0.102 0.000 0.993 78 K HN 0.226 nan 8.250 nan 0.000 0.476 79 D N 0.589 120.948 120.400 -0.068 0.000 2.433 79 D HA -0.148 4.492 4.640 0.000 0.000 0.274 79 D C 0.270 176.503 176.300 -0.111 0.000 1.344 79 D CA 0.045 54.019 54.000 -0.043 0.000 0.989 79 D CB 0.178 40.992 40.800 0.024 0.000 1.116 79 D HN 0.309 nan 8.370 nan 0.000 0.533 80 I N 2.114 122.648 120.570 -0.061 0.000 3.600 80 I HA 0.001 4.171 4.170 0.000 0.000 0.300 80 I C 0.512 176.606 176.117 -0.037 0.000 1.284 80 I CA -0.324 60.935 61.300 -0.067 0.000 1.259 80 I CB -0.519 37.463 38.000 -0.029 0.000 1.081 80 I HN 0.270 nan 8.210 nan 0.000 0.465 81 R N 1.116 121.604 120.500 -0.020 0.000 2.580 81 R HA 0.597 4.937 4.340 0.000 0.000 0.267 81 R C 0.179 176.462 176.300 -0.028 0.000 1.125 81 R CA 0.186 56.333 56.100 0.079 0.000 1.188 81 R CB 0.414 30.944 30.300 0.384 0.000 1.155 81 R HN 0.409 nan 8.270 nan 0.000 0.586 82 G N 1.313 110.038 108.800 -0.125 0.000 3.409 82 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 82 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 82 G C -1.013 173.618 174.900 -0.448 0.000 1.017 82 G CA -0.650 43.995 45.100 -0.757 0.000 0.854 82 G HN 0.444 nan 8.290 nan 0.000 0.508 83 K N 2.247 122.559 120.400 -0.146 0.000 2.358 83 K HA 0.626 4.946 4.320 0.000 0.000 0.260 83 K C 0.727 177.515 176.600 0.313 0.000 0.956 83 K CA -0.951 55.398 56.287 0.102 0.000 0.834 83 K CB 0.789 33.324 32.500 0.060 0.000 1.102 83 K HN 0.476 nan 8.250 nan 0.000 0.431 84 L N 5.227 126.631 121.223 0.303 0.000 2.361 84 L HA 0.045 4.385 4.340 0.000 0.000 0.278 84 L C 1.176 178.106 176.870 0.101 0.000 1.113 84 L CA -0.275 54.699 54.840 0.222 0.000 0.849 84 L CB 0.638 42.817 42.059 0.199 0.000 1.155 84 L HN 0.868 nan 8.230 nan 0.000 0.452 85 D N 2.760 123.184 120.400 0.040 0.000 2.149 85 D HA -0.048 4.592 4.640 0.000 0.000 0.206 85 D C 0.767 177.060 176.300 -0.012 0.000 0.967 85 D CA 0.890 54.894 54.000 0.007 0.000 0.848 85 D CB 0.381 41.171 40.800 -0.017 0.000 0.998 85 D HN 0.428 nan 8.370 nan 0.000 0.474 86 K N 0.194 120.566 120.400 -0.045 0.000 2.842 86 K HA 0.251 4.571 4.320 0.000 0.000 0.310 86 K C -0.469 176.127 176.600 -0.007 0.000 0.992 86 K CA -0.671 55.591 56.287 -0.042 0.000 1.207 86 K CB 0.311 32.760 32.500 -0.084 0.000 1.478 86 K HN -0.119 nan 8.250 nan 0.000 0.601 87 D N -0.805 119.595 120.400 -0.001 0.000 2.228 87 D HA 0.261 4.901 4.640 0.000 0.000 0.247 87 D C -1.465 174.897 176.300 0.104 0.000 0.995 87 D CA -0.228 53.804 54.000 0.054 0.000 0.903 87 D CB 0.833 41.657 40.800 0.041 0.000 1.205 87 D HN 0.213 nan 8.370 nan 0.000 0.459 88 W N 1.896 123.157 121.300 -0.065 0.000 2.538 88 W HA 0.582 5.242 4.660 -0.000 0.000 0.322 88 W C -1.162 175.309 176.519 -0.079 0.000 1.028 88 W CA -0.979 56.310 57.345 -0.093 0.000 1.228 88 W CB 1.145 30.538 29.460 -0.112 0.000 1.356 88 W HN 0.131 nan 8.180 nan 0.000 0.452 89 S N 3.738 119.629 115.700 0.318 0.000 2.543 89 S HA 0.640 5.110 4.470 0.000 0.000 0.273 89 S C -1.641 172.976 174.600 0.028 0.000 1.152 89 S CA -0.329 57.907 58.200 0.060 0.000 0.910 89 S CB 1.488 64.710 63.200 0.037 0.000 1.105 89 S HN 0.412 nan 8.310 nan 0.000 0.465 90 S N 3.095 118.757 115.700 -0.063 0.000 2.649 90 S HA 0.635 5.105 4.470 0.000 0.000 0.274 90 S C -0.678 173.918 174.600 -0.007 0.000 1.176 90 S CA -0.339 57.817 58.200 -0.074 0.000 0.988 90 S CB -0.098 63.064 63.200 -0.063 0.000 1.071 90 S HN 1.067 nan 8.310 nan 0.000 0.478 91 F N 3.119 122.998 119.950 -0.118 0.000 2.988 91 F HA -0.214 4.313 4.527 0.000 0.000 0.287 91 F C 1.560 177.235 175.800 -0.207 0.000 0.781 91 F CA 1.291 59.165 58.000 -0.209 0.000 1.221 91 F CB -1.336 37.325 39.000 -0.565 0.000 1.392 91 F HN 1.251 nan 8.300 nan 0.000 0.425 92 G N -0.731 108.062 108.800 -0.012 0.000 2.358 92 G HA2 -0.336 3.624 3.960 0.000 0.000 0.224 92 G HA3 -0.336 3.624 3.960 0.000 0.000 0.224 92 G C 0.112 175.001 174.900 -0.018 0.000 1.073 92 G CA -0.187 44.911 45.100 -0.003 0.000 0.635 92 G HN 0.292 nan 8.290 nan 0.000 0.509 93 I N 2.945 123.485 120.570 -0.052 0.000 2.671 93 I HA 0.216 4.386 4.170 0.000 0.000 0.285 93 I C 0.009 176.103 176.117 -0.039 0.000 1.148 93 I CA -0.561 60.722 61.300 -0.028 0.000 1.386 93 I CB 0.429 38.427 38.000 -0.004 0.000 1.406 93 I HN 0.135 nan 8.210 nan 0.000 0.540 94 N N 7.400 126.082 118.700 -0.030 0.000 2.408 94 N HA 0.243 4.983 4.740 0.000 0.000 0.257 94 N C 0.855 176.325 175.510 -0.067 0.000 1.064 94 N CA -0.214 52.813 53.050 -0.039 0.000 0.952 94 N CB 0.978 39.458 38.487 -0.012 0.000 1.093 94 N HN 0.638 nan 8.380 nan 0.000 0.490 95 I N -1.213 119.275 120.570 -0.136 0.000 4.025 95 I HA 0.512 4.682 4.170 0.000 0.000 0.336 95 I C 0.345 176.407 176.117 -0.092 0.000 1.390 95 I CA -0.296 60.890 61.300 -0.190 0.000 1.099 95 I CB 0.059 37.783 38.000 -0.461 0.000 1.049 95 I HN 0.371 nan 8.210 nan 0.000 0.394 96 G N 1.350 110.148 108.800 -0.004 0.000 2.343 96 G HA2 0.231 4.191 3.960 0.000 0.000 0.298 96 G HA3 0.231 4.191 3.960 0.000 0.000 0.298 96 G C -1.623 173.334 174.900 0.095 0.000 1.644 96 G CA -0.910 44.232 45.100 0.070 0.000 0.958 96 G HN 0.227 nan 8.290 nan 0.000 0.702 97 K N 0.029 120.478 120.400 0.081 0.000 2.137 97 K HA 0.826 5.146 4.320 0.000 0.000 0.251 97 K C 0.567 177.206 176.600 0.065 0.000 1.048 97 K CA -0.436 55.892 56.287 0.069 0.000 0.873 97 K CB 1.479 34.006 32.500 0.045 0.000 1.442 97 K HN 1.769 nan 8.250 nan 0.000 0.467 98 A N 0.898 123.746 122.820 0.046 0.000 2.116 98 A HA 0.094 4.414 4.320 0.000 0.000 0.327 98 A C 1.175 178.787 177.584 0.047 0.000 0.883 98 A CA 1.624 53.684 52.037 0.038 0.000 1.423 98 A CB -2.095 16.921 19.000 0.027 0.000 0.662 98 A HN 1.040 nan 8.150 nan 0.000 0.285 99 G N 2.093 110.927 108.800 0.057 0.000 2.217 99 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 99 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 99 G C 0.021 174.961 174.900 0.067 0.000 0.990 99 G CA 0.493 45.626 45.100 0.055 0.000 0.627 99 G HN 0.943 nan 8.290 nan 0.000 0.522 100 D N 1.174 121.620 120.400 0.076 0.000 2.346 100 D HA 0.452 5.092 4.640 0.000 0.000 0.236 100 D C 1.222 177.575 176.300 0.089 0.000 1.259 100 D CA 1.178 55.223 54.000 0.074 0.000 0.898 100 D CB 0.348 41.195 40.800 0.078 0.000 1.178 100 D HN 0.599 nan 8.370 nan 0.000 0.457 101 T N -2.313 112.281 114.554 0.068 0.000 2.902 101 T HA 0.688 5.038 4.350 0.000 0.000 0.283 101 T C 0.200 174.946 174.700 0.077 0.000 1.009 101 T CA -0.950 61.187 62.100 0.061 0.000 1.051 101 T CB 0.523 69.407 68.868 0.026 0.000 0.999 101 T HN 0.429 nan 8.240 nan 0.000 0.474 102 I N -1.080 119.549 120.570 0.100 0.000 2.865 102 I HA 0.889 5.059 4.170 0.000 0.000 0.302 102 I C -0.036 176.133 176.117 0.085 0.000 1.140 102 I CA -1.475 59.898 61.300 0.123 0.000 1.021 102 I CB 2.110 40.252 38.000 0.236 0.000 1.233 102 I HN 0.868 nan 8.210 nan 0.000 0.427 103 G N 2.525 111.310 108.800 -0.025 0.000 2.489 103 G HA2 0.555 4.515 3.960 0.000 0.000 0.327 103 G HA3 0.555 4.515 3.960 0.000 0.000 0.327 103 G C 0.536 175.153 174.900 -0.471 0.000 1.189 103 G CA -0.959 43.984 45.100 -0.262 0.000 0.962 103 G HN 0.786 nan 8.290 nan 0.000 0.486 104 I N -0.487 119.431 120.570 -1.086 0.000 2.181 104 I HA -0.270 3.900 4.170 0.000 0.000 0.247 104 I C 1.635 177.285 176.117 -0.778 0.000 1.081 104 I CA 1.688 62.277 61.300 -1.185 0.000 1.340 104 I CB -0.221 36.868 38.000 -1.518 0.000 1.036 104 I HN 0.372 nan 8.210 nan 0.000 0.417 105 F N 0.450 120.193 119.950 -0.344 0.000 2.693 105 F HA 0.038 4.565 4.527 -0.000 0.000 0.303 105 F C 0.896 176.598 175.800 -0.163 0.000 1.143 105 F CA -0.072 57.775 58.000 -0.255 0.000 1.389 105 F CB -0.367 38.415 39.000 -0.363 0.000 1.060 105 F HN -0.008 nan 8.300 nan 0.000 0.535 106 D N 1.460 121.830 120.400 -0.050 0.000 2.826 106 D HA 0.090 4.730 4.640 0.000 0.000 0.247 106 D C 0.464 176.729 176.300 -0.059 0.000 1.238 106 D CA 0.701 54.678 54.000 -0.037 0.000 0.894 106 D CB -0.110 40.668 40.800 -0.037 0.000 1.100 106 D HN 0.356 nan 8.370 nan 0.000 0.453 107 L N -0.706 120.494 121.223 -0.038 0.000 2.980 107 L HA 0.120 4.460 4.340 0.000 0.000 0.314 107 L C -0.451 176.376 176.870 -0.073 0.000 1.303 107 L CA -0.425 54.367 54.840 -0.079 0.000 0.785 107 L CB 1.045 43.031 42.059 -0.123 0.000 1.190 107 L HN -0.249 nan 8.230 nan 0.000 0.567 108 V N -0.801 119.091 119.914 -0.036 0.000 5.592 108 V HA -0.202 3.918 4.120 0.000 0.000 0.366 108 V C 0.302 176.354 176.094 -0.070 0.000 0.528 108 V CA 0.647 62.912 62.300 -0.058 0.000 1.340 108 V CB -1.501 30.266 31.823 -0.094 0.000 1.573 108 V HN 0.617 nan 8.190 nan 0.000 0.537 109 S N 3.647 119.333 115.700 -0.024 0.000 2.499 109 S HA 0.789 5.259 4.470 0.000 0.000 0.275 109 S C -0.113 174.447 174.600 -0.067 0.000 1.257 109 S CA -0.345 57.835 58.200 -0.032 0.000 1.050 109 S CB 0.455 63.691 63.200 0.059 0.000 0.937 109 S HN 0.528 nan 8.310 nan 0.000 0.490 110 L N 3.928 125.086 121.223 -0.108 0.000 2.257 110 L HA 0.721 5.061 4.340 0.000 0.000 0.257 110 L C -0.309 176.588 176.870 0.044 0.000 1.033 110 L CA -1.171 53.655 54.840 -0.023 0.000 0.835 110 L CB 1.874 43.949 42.059 0.027 0.000 1.398 110 L HN 0.483 nan 8.230 nan 0.000 0.429 111 K N -0.440 120.028 120.400 0.113 0.000 2.466 111 K HA 0.898 5.218 4.320 0.000 0.000 0.260 111 K C -0.854 175.785 176.600 0.065 0.000 1.011 111 K CA -0.591 55.743 56.287 0.080 0.000 0.871 111 K CB 2.708 35.190 32.500 -0.031 0.000 1.404 111 K HN 0.723 nan 8.250 nan 0.000 0.450 112 A N 0.483 123.297 122.820 -0.010 0.000 4.431 112 A HA 0.555 4.876 4.320 0.000 0.000 0.247 112 A C -0.878 176.657 177.584 -0.082 0.000 0.974 112 A CA -0.773 51.212 52.037 -0.087 0.000 0.633 112 A CB -0.093 18.773 19.000 -0.223 0.000 1.698 112 A HN 0.524 nan 8.150 nan 0.000 0.843 113 L N 0.328 121.490 121.223 -0.102 0.000 2.428 113 L HA 0.154 4.494 4.340 0.000 0.000 0.266 113 L C 0.055 176.883 176.870 -0.069 0.000 1.269 113 L CA 0.451 55.242 54.840 -0.082 0.000 0.821 113 L CB 0.020 42.027 42.059 -0.087 0.000 1.095 113 L HN 0.706 nan 8.230 nan 0.000 0.559 114 D N -0.070 120.294 120.400 -0.061 0.000 2.552 114 D HA 0.219 4.859 4.640 0.000 0.000 0.285 114 D C -0.215 176.054 176.300 -0.052 0.000 1.206 114 D CA -0.082 53.885 54.000 -0.055 0.000 0.826 114 D CB 0.963 41.736 40.800 -0.045 0.000 1.179 114 D HN 0.705 nan 8.370 nan 0.000 0.508 115 G N 1.679 110.442 108.800 -0.062 0.000 4.403 115 G HA2 0.357 4.317 3.960 0.000 0.000 0.297 115 G HA3 0.357 4.317 3.960 0.000 0.000 0.297 115 G C 0.589 175.441 174.900 -0.079 0.000 1.325 115 G CA -0.172 44.891 45.100 -0.061 0.000 1.378 115 G HN 0.188 nan 8.290 nan 0.000 0.595 116 V N 0.886 120.757 119.914 -0.072 0.000 3.185 116 V HA 0.322 4.442 4.120 0.000 0.000 0.305 116 V C 0.875 176.921 176.094 -0.080 0.000 1.090 116 V CA -0.679 61.566 62.300 -0.091 0.000 1.107 116 V CB 1.164 32.958 31.823 -0.048 0.000 1.061 116 V HN 0.198 nan 8.190 nan 0.000 0.480 117 L N 0.960 122.111 121.223 -0.119 0.000 2.970 117 L HA 0.533 4.873 4.340 0.000 0.000 0.214 117 L C -1.849 175.096 176.870 0.125 0.000 1.317 117 L CA -1.495 53.322 54.840 -0.039 0.000 1.187 117 L CB -0.701 41.265 42.059 -0.155 0.000 2.155 117 L HN 0.458 nan 8.230 nan 0.000 0.554 118 P HA -0.145 nan 4.420 nan 0.000 0.273 118 P C -0.844 176.694 177.300 0.396 0.000 1.177 118 P CA 0.580 63.874 63.100 0.323 0.000 0.765 118 P CB 0.206 32.156 31.700 0.417 0.000 0.780 119 D N 0.138 120.687 120.400 0.248 0.000 2.304 119 D HA 0.316 4.956 4.640 0.000 0.000 0.247 119 D C 1.507 177.930 176.300 0.205 0.000 1.089 119 D CA 0.999 55.106 54.000 0.179 0.000 0.910 119 D CB 0.737 41.591 40.800 0.089 0.000 1.199 119 D HN 0.497 nan 8.370 nan 0.000 0.426 120 G N 1.978 110.877 108.800 0.165 0.000 2.669 120 G HA2 -0.320 3.640 3.960 0.000 0.000 0.365 120 G HA3 -0.320 3.640 3.960 0.000 0.000 0.365 120 G C 0.166 175.142 174.900 0.127 0.000 1.119 120 G CA 0.915 46.088 45.100 0.122 0.000 0.908 120 G HN 0.563 nan 8.290 nan 0.000 0.615 121 V N 1.447 121.384 119.914 0.037 0.000 2.270 121 V HA 0.543 4.663 4.120 0.000 0.000 0.263 121 V C 0.979 177.000 176.094 -0.122 0.000 1.066 121 V CA 0.503 62.792 62.300 -0.018 0.000 0.857 121 V CB 0.423 32.239 31.823 -0.012 0.000 1.099 121 V HN 0.800 nan 8.190 nan 0.000 0.476 122 S N 3.047 118.562 115.700 -0.308 0.000 2.184 122 S HA 0.003 4.473 4.470 0.000 0.000 0.202 122 S C 0.634 175.046 174.600 -0.313 0.000 1.373 122 S CA 0.165 58.047 58.200 -0.530 0.000 1.117 122 S CB 0.098 62.446 63.200 -1.421 0.000 0.715 122 S HN 0.834 nan 8.310 nan 0.000 0.427 123 D N 1.624 121.823 120.400 -0.334 0.000 2.745 123 D HA 0.319 4.959 4.640 0.000 0.000 0.229 123 D C -0.130 176.097 176.300 -0.123 0.000 1.088 123 D CA 0.128 54.012 54.000 -0.193 0.000 1.054 123 D CB -0.489 40.199 40.800 -0.188 0.000 1.132 123 D HN 0.480 nan 8.370 nan 0.000 0.464 124 A N 0.824 123.586 122.820 -0.098 0.000 2.711 124 A HA 0.088 4.408 4.320 0.000 0.000 0.242 124 A C 1.723 179.302 177.584 -0.008 0.000 1.607 124 A CA -0.126 51.883 52.037 -0.047 0.000 1.370 124 A CB -0.533 18.443 19.000 -0.041 0.000 0.934 124 A HN 0.318 nan 8.150 nan 0.000 0.628 125 S N -0.635 115.070 115.700 0.008 0.000 2.458 125 S HA 0.089 4.559 4.470 0.000 0.000 0.223 125 S C 1.064 175.724 174.600 0.100 0.000 1.019 125 S CA 0.121 58.347 58.200 0.043 0.000 0.937 125 S CB -0.073 63.143 63.200 0.025 0.000 0.788 125 S HN 0.589 nan 8.310 nan 0.000 0.511 126 R N 2.148 122.731 120.500 0.139 0.000 2.404 126 R HA 0.591 4.931 4.340 0.000 0.000 0.291 126 R C 0.121 176.474 176.300 0.088 0.000 1.025 126 R CA -0.109 56.090 56.100 0.163 0.000 0.991 126 R CB 0.763 31.209 30.300 0.244 0.000 1.053 126 R HN 0.136 nan 8.270 nan 0.000 0.479 127 T N 0.508 115.112 114.554 0.084 0.000 2.920 127 T HA 0.218 4.568 4.350 0.000 0.000 0.292 127 T C 0.133 174.875 174.700 0.068 0.000 1.093 127 T CA -0.455 61.688 62.100 0.071 0.000 0.944 127 T CB 0.568 69.481 68.868 0.076 0.000 1.605 127 T HN 0.531 nan 8.240 nan 0.000 0.590 128 S N 1.165 116.910 115.700 0.075 0.000 3.033 128 S HA 0.298 4.768 4.470 0.000 0.000 0.258 128 S C 1.538 176.206 174.600 0.114 0.000 1.207 128 S CA 0.076 58.326 58.200 0.082 0.000 1.248 128 S CB -1.040 62.206 63.200 0.078 0.000 0.932 128 S HN 0.671 nan 8.310 nan 0.000 0.472 129 A N 1.559 124.460 122.820 0.136 0.000 1.851 129 A HA -0.075 4.245 4.320 0.000 0.000 0.216 129 A C 1.206 178.843 177.584 0.089 0.000 1.195 129 A CA 1.355 53.562 52.037 0.283 0.000 0.622 129 A CB -0.664 18.602 19.000 0.443 0.000 0.831 129 A HN 0.529 nan 8.150 nan 0.000 0.444 130 D N -1.758 118.566 120.400 -0.126 0.000 3.229 130 D HA -0.276 4.364 4.640 0.000 0.000 0.210 130 D C 0.948 177.216 176.300 -0.052 0.000 1.549 130 D CA 1.674 55.645 54.000 -0.050 0.000 1.062 130 D CB -0.855 39.984 40.800 0.064 0.000 0.665 130 D HN 0.367 nan 8.370 nan 0.000 0.766 131 D N -0.010 120.421 120.400 0.053 0.000 2.569 131 D HA -0.329 4.311 4.640 0.000 0.000 0.191 131 D C 1.608 178.047 176.300 0.232 0.000 1.042 131 D CA 3.073 57.149 54.000 0.126 0.000 0.873 131 D CB -0.215 40.667 40.800 0.136 0.000 0.946 131 D HN 0.447 nan 8.370 nan 0.000 0.467 132 K N -0.421 120.108 120.400 0.215 0.000 2.207 132 K HA -0.192 4.128 4.320 0.000 0.000 0.208 132 K C 2.009 178.873 176.600 0.441 0.000 1.046 132 K CA 1.944 58.409 56.287 0.297 0.000 0.929 132 K CB -0.449 32.253 32.500 0.336 0.000 0.720 132 K HN 0.696 nan 8.250 nan 0.000 0.463 133 W N -2.811 118.623 121.300 0.223 0.000 1.767 133 W HA 0.123 4.783 4.660 0.000 0.000 0.154 133 W C 1.043 177.716 176.519 0.256 0.000 0.743 133 W CA -0.439 57.047 57.345 0.235 0.000 0.867 133 W CB -0.641 28.900 29.460 0.135 0.000 0.673 133 W HN -0.187 nan 8.180 nan 0.000 0.612 134 L N 2.521 123.287 121.223 -0.761 0.000 2.017 134 L HA -0.057 4.283 4.340 0.000 0.000 0.208 134 L C -0.484 176.390 176.870 0.006 0.000 1.073 134 L CA 2.323 56.760 54.840 -0.673 0.000 0.745 134 L CB -1.708 39.905 42.059 -0.743 0.000 0.894 134 L HN -0.201 nan 8.230 nan 0.000 0.432 135 P HA -0.192 nan 4.420 nan 0.000 0.217 135 P C 1.951 179.220 177.300 -0.053 0.000 1.150 135 P CA 1.207 64.250 63.100 -0.095 0.000 0.832 135 P CB -0.036 31.422 31.700 -0.404 0.000 0.787 136 L N -2.349 118.967 121.223 0.155 0.000 2.265 136 L HA -0.190 4.150 4.340 0.000 0.000 0.215 136 L C 2.327 179.434 176.870 0.395 0.000 1.117 136 L CA 1.412 56.487 54.840 0.392 0.000 0.782 136 L CB -0.438 42.035 42.059 0.691 0.000 0.914 136 L HN -0.058 nan 8.230 nan 0.000 0.441 137 Y N -0.196 120.274 120.300 0.283 0.000 2.231 137 Y HA -0.115 4.435 4.550 0.000 0.000 0.294 137 Y C 2.155 178.247 175.900 0.319 0.000 1.120 137 Y CA 1.402 59.690 58.100 0.314 0.000 1.141 137 Y CB -0.116 38.560 38.460 0.360 0.000 1.022 137 Y HN 0.033 nan 8.280 nan 0.000 0.523 138 L N -0.430 120.999 121.223 0.344 0.000 2.042 138 L HA -0.271 4.069 4.340 0.000 0.000 0.210 138 L C 2.372 179.484 176.870 0.402 0.000 1.076 138 L CA 1.475 56.548 54.840 0.388 0.000 0.749 138 L CB -0.702 41.543 42.059 0.310 0.000 0.893 138 L HN 0.270 nan 8.230 nan 0.000 0.432 139 L N -0.752 120.622 121.223 0.251 0.000 2.093 139 L HA -0.089 4.251 4.340 0.000 0.000 0.208 139 L C 2.684 179.699 176.870 0.242 0.000 1.085 139 L CA 1.107 56.077 54.840 0.217 0.000 0.755 139 L CB -1.035 41.068 42.059 0.074 0.000 0.904 139 L HN 0.303 nan 8.230 nan 0.000 0.435 140 G N 0.555 109.464 108.800 0.183 0.000 2.476 140 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 140 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 140 G C 1.551 176.457 174.900 0.010 0.000 1.164 140 G CA 0.873 46.042 45.100 0.115 0.000 0.768 140 G HN 0.297 nan 8.290 nan 0.000 0.560 141 L N -0.788 120.387 121.223 -0.080 0.000 2.191 141 L HA -0.069 4.271 4.340 0.000 0.000 0.212 141 L C 2.532 179.249 176.870 -0.256 0.000 1.103 141 L CA 1.076 55.689 54.840 -0.379 0.000 0.769 141 L CB -0.620 41.125 42.059 -0.524 0.000 0.908 141 L HN 0.391 nan 8.230 nan 0.000 0.438 142 Y N 1.218 121.541 120.300 0.039 0.000 2.193 142 Y HA -0.343 4.207 4.550 0.000 0.000 0.285 142 Y C 2.943 178.847 175.900 0.007 0.000 1.166 142 Y CA 1.691 59.880 58.100 0.148 0.000 1.181 142 Y CB -0.021 38.584 38.460 0.242 0.000 0.976 142 Y HN 0.062 nan 8.280 nan 0.000 0.520 143 R N -0.153 120.236 120.500 -0.185 0.000 2.062 143 R HA -0.100 4.240 4.340 0.000 0.000 0.226 143 R C 1.933 178.112 176.300 -0.203 0.000 1.125 143 R CA 1.625 57.570 56.100 -0.258 0.000 0.966 143 R CB -0.464 29.788 30.300 -0.080 0.000 0.861 143 R HN 0.314 nan 8.270 nan 0.000 0.433 144 V N 0.732 120.533 119.914 -0.189 0.000 2.688 144 V HA -0.132 3.988 4.120 0.000 0.000 0.256 144 V C 2.279 178.273 176.094 -0.166 0.000 1.084 144 V CA 1.818 64.037 62.300 -0.134 0.000 1.103 144 V CB -0.866 30.865 31.823 -0.154 0.000 0.688 144 V HN 0.630 nan 8.190 nan 0.000 0.480 145 G N -0.397 108.211 108.800 -0.320 0.000 2.484 145 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 145 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 145 G C 1.706 176.528 174.900 -0.128 0.000 1.130 145 G CA 0.379 45.339 45.100 -0.233 0.000 0.784 145 G HN 0.386 nan 8.290 nan 0.000 0.543 146 R N 0.385 120.789 120.500 -0.160 0.000 2.066 146 R HA -0.037 4.303 4.340 0.000 0.000 0.232 146 R C 0.844 177.113 176.300 -0.051 0.000 1.131 146 R CA 1.147 57.177 56.100 -0.115 0.000 0.955 146 R CB -0.833 29.372 30.300 -0.160 0.000 0.851 146 R HN 0.268 nan 8.270 nan 0.000 0.432 147 T N 0.806 115.343 114.554 -0.028 0.000 2.851 147 T HA 0.047 4.397 4.350 0.000 0.000 0.298 147 T C 0.868 175.573 174.700 0.008 0.000 0.977 147 T CA -0.413 61.694 62.100 0.013 0.000 1.126 147 T CB 1.326 70.226 68.868 0.054 0.000 0.916 147 T HN 0.181 nan 8.240 nan 0.000 0.529 148 Q N 3.551 123.354 119.800 0.005 0.000 2.036 148 Q HA 0.064 4.404 4.340 0.000 0.000 0.195 148 Q C 1.454 177.454 176.000 0.000 0.000 0.971 148 Q CA 0.964 56.758 55.803 -0.015 0.000 0.826 148 Q CB -0.236 28.500 28.738 -0.004 0.000 0.896 148 Q HN 0.859 nan 8.270 nan 0.000 0.449 149 M N 0.418 120.041 119.600 0.038 0.000 2.081 149 M HA 0.036 4.516 4.480 0.000 0.000 0.259 149 M C -1.601 174.778 176.300 0.132 0.000 1.274 149 M CA -0.640 54.698 55.300 0.063 0.000 1.103 149 M CB -0.977 31.657 32.600 0.058 0.000 1.349 149 M HN -0.241 nan 8.290 nan 0.000 0.435 150 P HA -0.061 nan 4.420 nan 0.000 0.239 150 P C 0.810 178.221 177.300 0.185 0.000 1.184 150 P CA 0.906 64.142 63.100 0.226 0.000 0.760 150 P CB -0.292 31.489 31.700 0.136 0.000 0.884 151 E N -0.322 119.965 120.200 0.145 0.000 2.401 151 E HA -0.206 4.144 4.350 0.000 0.000 0.199 151 E C 1.463 178.138 176.600 0.125 0.000 1.023 151 E CA 0.618 57.078 56.400 0.100 0.000 0.859 151 E CB -0.245 29.500 29.700 0.076 0.000 0.780 151 E HN 0.412 nan 8.360 nan 0.000 0.523 152 Y N -0.088 120.234 120.300 0.037 0.000 2.109 152 Y HA -0.103 4.446 4.550 -0.000 0.000 0.285 152 Y C 2.166 178.110 175.900 0.073 0.000 1.131 152 Y CA 1.208 59.335 58.100 0.046 0.000 1.121 152 Y CB -0.441 38.053 38.460 0.058 0.000 0.987 152 Y HN -0.150 nan 8.280 nan 0.000 0.495 153 R N 1.138 121.206 120.500 -0.720 0.000 2.189 153 R HA -0.050 4.290 4.340 0.000 0.000 0.223 153 R C 2.263 178.453 176.300 -0.184 0.000 1.092 153 R CA 1.150 56.917 56.100 -0.554 0.000 0.989 153 R CB -0.408 29.567 30.300 -0.541 0.000 0.876 153 R HN 0.510 nan 8.270 nan 0.000 0.457 154 K N -0.047 120.295 120.400 -0.097 0.000 2.147 154 K HA -0.155 4.165 4.320 0.000 0.000 0.205 154 K C 1.246 177.836 176.600 -0.018 0.000 1.049 154 K CA 1.530 57.798 56.287 -0.032 0.000 0.936 154 K CB 0.099 32.599 32.500 0.001 0.000 0.722 154 K HN -0.070 nan 8.250 nan 0.000 0.446 155 K N -0.063 120.329 120.400 -0.014 0.000 2.353 155 K HA 0.171 4.491 4.320 0.000 0.000 0.195 155 K C 1.395 178.008 176.600 0.020 0.000 1.031 155 K CA -0.119 56.174 56.287 0.010 0.000 1.079 155 K CB 0.391 32.906 32.500 0.026 0.000 0.857 155 K HN 0.065 nan 8.250 nan 0.000 0.535 156 L N 0.600 121.825 121.223 0.002 0.000 2.492 156 L HA 0.063 4.403 4.340 0.000 0.000 0.223 156 L C 1.482 178.421 176.870 0.114 0.000 1.132 156 L CA 0.560 55.440 54.840 0.068 0.000 0.850 156 L CB 0.099 42.202 42.059 0.073 0.000 0.966 156 L HN 0.277 nan 8.230 nan 0.000 0.454 157 M N -1.333 118.304 119.600 0.061 0.000 2.492 157 M HA -0.121 4.359 4.480 0.000 0.000 0.262 157 M C 1.550 177.887 176.300 0.062 0.000 1.090 157 M CA 0.832 56.171 55.300 0.065 0.000 1.110 157 M CB -0.460 32.154 32.600 0.024 0.000 1.407 157 M HN 0.154 nan 8.290 nan 0.000 0.470 158 D N 1.095 121.526 120.400 0.051 0.000 2.127 158 D HA -0.163 4.477 4.640 0.000 0.000 0.190 158 D C 1.942 178.300 176.300 0.097 0.000 1.000 158 D CA 2.237 56.264 54.000 0.046 0.000 0.839 158 D CB -0.354 40.470 40.800 0.040 0.000 0.955 158 D HN 0.271 nan 8.370 nan 0.000 0.446 159 G N 0.842 109.732 108.800 0.149 0.000 2.587 159 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 159 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 159 G C 1.891 176.939 174.900 0.247 0.000 1.240 159 G CA 1.452 46.698 45.100 0.243 0.000 0.794 159 G HN 0.397 nan 8.290 nan 0.000 0.580 160 L N 0.920 122.280 121.223 0.229 0.000 1.976 160 L HA -0.214 4.126 4.340 0.000 0.000 0.223 160 L C 3.271 180.204 176.870 0.103 0.000 1.081 160 L CA 2.392 57.334 54.840 0.171 0.000 0.784 160 L CB -1.588 40.560 42.059 0.148 0.000 0.896 160 L HN 0.516 nan 8.230 nan 0.000 0.438 161 T N -4.136 110.465 114.554 0.077 0.000 3.051 161 T HA -0.140 4.210 4.350 0.000 0.000 0.269 161 T C 1.388 176.115 174.700 0.045 0.000 1.127 161 T CA 1.531 63.656 62.100 0.041 0.000 1.107 161 T CB -0.501 68.378 68.868 0.019 0.000 0.898 161 T HN 0.330 nan 8.240 nan 0.000 0.517 162 N N -0.315 118.434 118.700 0.082 0.000 2.373 162 N HA 0.132 4.872 4.740 0.000 0.000 0.181 162 N C 1.926 177.526 175.510 0.149 0.000 1.082 162 N CA -0.046 53.066 53.050 0.104 0.000 0.885 162 N CB 0.090 38.653 38.487 0.128 0.000 0.977 162 N HN 0.254 nan 8.380 nan 0.000 0.462 163 Q N -0.406 119.482 119.800 0.146 0.000 2.123 163 Q HA 0.098 4.438 4.340 0.000 0.000 0.196 163 Q C 1.696 177.704 176.000 0.014 0.000 0.958 163 Q CA 0.869 56.752 55.803 0.133 0.000 0.841 163 Q CB -0.201 28.596 28.738 0.100 0.000 0.915 163 Q HN 0.368 nan 8.270 nan 0.000 0.455 164 C N 1.306 120.597 119.300 -0.016 0.000 2.393 164 C HA -0.124 4.336 4.460 0.000 0.000 0.292 164 C C 1.227 176.203 174.990 -0.023 0.000 1.347 164 C CA 0.139 59.128 59.018 -0.049 0.000 1.810 164 C CB -1.213 26.508 27.740 -0.031 0.000 1.899 164 C HN 0.304 nan 8.230 nan 0.000 0.532 165 K N 0.830 121.239 120.400 0.016 0.000 2.046 165 K HA 0.094 4.414 4.320 0.000 0.000 0.248 165 K C 0.319 176.934 176.600 0.025 0.000 1.123 165 K CA 0.325 56.628 56.287 0.027 0.000 1.145 165 K CB -0.402 32.130 32.500 0.053 0.000 1.028 165 K HN 0.317 nan 8.250 nan 0.000 0.354 166 M N 2.951 122.554 119.600 0.004 0.000 2.503 166 M HA -0.237 4.243 4.480 0.000 0.000 0.208 166 M C -0.069 176.229 176.300 -0.003 0.000 0.434 166 M CA 0.765 56.069 55.300 0.006 0.000 0.551 166 M CB -1.412 31.203 32.600 0.024 0.000 2.025 166 M HN 0.713 nan 8.290 nan 0.000 0.827 167 I N -4.100 116.435 120.570 -0.059 0.000 5.457 167 I HA 0.043 4.214 4.170 0.000 0.000 0.343 167 I C -0.022 175.940 176.117 -0.257 0.000 1.073 167 I CA 0.192 61.406 61.300 -0.143 0.000 1.649 167 I CB -0.549 37.350 38.000 -0.169 0.000 2.101 167 I HN 0.496 nan 8.210 nan 0.000 0.707 168 N N 3.891 122.449 118.700 -0.237 0.000 2.639 168 N HA -0.253 4.488 4.740 0.000 0.000 0.305 168 N C -0.380 174.959 175.510 -0.285 0.000 1.282 168 N CA 1.437 54.351 53.050 -0.226 0.000 0.691 168 N CB -0.035 38.380 38.487 -0.120 0.000 1.022 168 N HN 0.786 nan 8.380 nan 0.000 0.531 169 E N 1.410 121.388 120.200 -0.371 0.000 3.508 169 E HA 0.419 4.770 4.350 0.000 0.000 0.199 169 E C -0.166 176.335 176.600 -0.164 0.000 0.811 169 E CA -0.088 56.134 56.400 -0.296 0.000 1.314 169 E CB 0.856 30.278 29.700 -0.464 0.000 1.856 169 E HN 0.616 nan 8.360 nan 0.000 0.373 170 Q N -1.170 118.565 119.800 -0.108 0.000 2.707 170 Q HA 0.224 4.564 4.340 0.000 0.000 0.408 170 Q C -0.366 175.693 176.000 0.098 0.000 0.609 170 Q CA -0.734 55.079 55.803 0.016 0.000 0.944 170 Q CB 0.050 28.822 28.738 0.057 0.000 1.086 170 Q HN 0.385 nan 8.270 nan 0.000 0.409 171 F N 1.384 121.340 119.950 0.010 0.000 2.472 171 F HA -0.127 4.400 4.527 0.000 0.000 0.285 171 F C 1.486 177.329 175.800 0.072 0.000 1.249 171 F CA 1.786 59.826 58.000 0.066 0.000 1.314 171 F CB 0.368 39.410 39.000 0.070 0.000 1.341 171 F HN 0.661 nan 8.300 nan 0.000 0.517 172 E N -1.038 118.967 120.200 -0.325 0.000 3.072 172 E HA 0.152 4.502 4.350 0.000 0.000 0.281 172 E C -2.411 174.089 176.600 -0.167 0.000 1.161 172 E CA -0.049 56.272 56.400 -0.133 0.000 2.012 172 E CB -0.159 29.521 29.700 -0.034 0.000 2.263 172 E HN 0.376 nan 8.360 nan 0.000 1.016 173 P HA 0.237 nan 4.420 nan 0.000 0.337 173 P C 0.265 177.544 177.300 -0.035 0.000 1.340 173 P CA -0.029 62.943 63.100 -0.215 0.000 0.764 173 P CB 1.237 32.740 31.700 -0.328 0.000 1.718 174 L N -1.936 119.302 121.223 0.026 0.000 2.376 174 L HA 0.216 4.556 4.340 0.000 0.000 0.153 174 L C 0.603 177.540 176.870 0.112 0.000 1.272 174 L CA 0.016 54.948 54.840 0.153 0.000 1.005 174 L CB -0.072 42.032 42.059 0.076 0.000 2.027 174 L HN -0.006 nan 8.230 nan 0.000 0.495 175 V N 3.044 122.960 119.914 0.004 0.000 2.529 175 V HA 0.139 4.259 4.120 0.000 0.000 0.292 175 V C -1.301 174.783 176.094 -0.015 0.000 1.028 175 V CA -1.255 61.039 62.300 -0.009 0.000 1.074 175 V CB 0.780 32.575 31.823 -0.046 0.000 0.958 175 V HN 0.164 nan 8.190 nan 0.000 0.481 176 P HA -0.211 nan 4.420 nan 0.000 0.229 176 P C 0.493 177.830 177.300 0.061 0.000 0.791 176 P CA 1.742 64.924 63.100 0.137 0.000 1.091 176 P CB 0.159 31.894 31.700 0.058 0.000 0.715 177 E N -4.725 115.403 120.200 -0.120 0.000 1.418 177 E HA 0.241 4.591 4.350 0.000 0.000 0.203 177 E C -0.265 176.201 176.600 -0.223 0.000 2.199 177 E CA 0.364 56.649 56.400 -0.191 0.000 1.323 177 E CB -0.647 28.667 29.700 -0.643 0.000 1.159 177 E HN 0.480 nan 8.360 nan 0.000 0.743 178 G N 0.836 109.487 108.800 -0.248 0.000 2.132 178 G HA2 -0.275 3.685 3.960 0.000 0.000 0.234 178 G HA3 -0.275 3.685 3.960 0.000 0.000 0.234 178 G C -0.217 174.638 174.900 -0.075 0.000 0.989 178 G CA 0.785 45.799 45.100 -0.143 0.000 0.676 178 G HN 0.473 nan 8.290 nan 0.000 0.522 179 R N -1.645 118.822 120.500 -0.056 0.000 2.318 179 R HA -0.103 4.237 4.340 0.000 0.000 0.352 179 R C -0.230 176.062 176.300 -0.013 0.000 1.046 179 R CA 0.995 57.087 56.100 -0.014 0.000 0.745 179 R CB -1.490 28.807 30.300 -0.006 0.000 2.292 179 R HN 0.450 nan 8.270 nan 0.000 0.475 180 D N -0.351 120.040 120.400 -0.014 0.000 2.061 180 D HA 0.107 4.747 4.640 0.000 0.000 0.314 180 D C 0.973 177.244 176.300 -0.049 0.000 1.237 180 D CA 0.490 54.472 54.000 -0.029 0.000 1.206 180 D CB 0.073 40.846 40.800 -0.045 0.000 1.911 180 D HN 0.204 nan 8.370 nan 0.000 0.481 181 I N 0.928 121.431 120.570 -0.111 0.000 3.716 181 I HA 0.106 4.276 4.170 0.000 0.000 0.229 181 I C 1.827 177.791 176.117 -0.254 0.000 1.022 181 I CA 0.418 61.587 61.300 -0.218 0.000 1.503 181 I CB -1.012 36.694 38.000 -0.491 0.000 1.378 181 I HN 0.011 nan 8.210 nan 0.000 0.449 182 F N 1.514 121.100 119.950 -0.607 0.000 2.619 182 F HA 0.190 4.717 4.527 0.000 0.000 0.293 182 F C 1.213 176.324 175.800 -1.149 0.000 1.119 182 F CA -0.525 56.574 58.000 -1.502 0.000 1.445 182 F CB -2.126 35.918 39.000 -1.593 0.000 1.119 182 F HN 0.263 nan 8.300 nan 0.000 0.573 183 D N 0.614 121.042 120.400 0.046 0.000 2.344 183 D HA 0.048 4.688 4.640 0.000 0.000 0.242 183 D C 1.249 177.555 176.300 0.010 0.000 1.159 183 D CA 0.226 54.194 54.000 -0.054 0.000 0.859 183 D CB -0.646 40.160 40.800 0.010 0.000 0.925 183 D HN 0.276 nan 8.370 nan 0.000 0.510 184 V N -1.286 118.627 119.914 -0.001 0.000 3.644 184 V HA 0.025 4.145 4.120 0.000 0.000 0.267 184 V C 1.408 177.638 176.094 0.226 0.000 1.277 184 V CA -0.233 62.131 62.300 0.106 0.000 1.096 184 V CB -0.572 31.315 31.823 0.107 0.000 0.828 184 V HN 0.217 nan 8.190 nan 0.000 0.446 185 W N 1.966 123.261 121.300 -0.008 0.000 2.392 185 W HA 0.022 4.682 4.660 0.000 0.000 0.279 185 W C 2.365 178.912 176.519 0.047 0.000 1.225 185 W CA 0.837 58.075 57.345 -0.179 0.000 1.233 185 W CB -1.490 27.613 29.460 -0.595 0.000 1.122 185 W HN 0.353 nan 8.180 nan 0.000 0.561 186 G N 0.641 109.682 108.800 0.401 0.000 2.491 186 G HA2 -0.382 3.578 3.960 0.000 0.000 0.218 186 G HA3 -0.382 3.578 3.960 0.000 0.000 0.218 186 G C 1.438 176.507 174.900 0.281 0.000 1.180 186 G CA 1.460 46.808 45.100 0.413 0.000 0.774 186 G HN 0.321 nan 8.290 nan 0.000 0.562 187 N N 0.259 119.084 118.700 0.208 0.000 2.573 187 N HA -0.011 4.729 4.740 0.000 0.000 0.187 187 N C 0.119 175.710 175.510 0.134 0.000 1.107 187 N CA 0.189 53.328 53.050 0.149 0.000 0.918 187 N CB -0.021 38.534 38.487 0.114 0.000 0.966 187 N HN 0.291 nan 8.380 nan 0.000 0.448 188 D N -0.821 119.674 120.400 0.159 0.000 2.383 188 D HA 0.030 4.670 4.640 0.000 0.000 0.245 188 D C 1.080 177.460 176.300 0.134 0.000 1.263 188 D CA -0.075 54.003 54.000 0.129 0.000 0.936 188 D CB 0.421 41.286 40.800 0.107 0.000 1.053 188 D HN 0.059 nan 8.370 nan 0.000 0.507 189 S N 3.926 119.688 115.700 0.104 0.000 2.421 189 S HA -0.296 4.174 4.470 0.000 0.000 0.239 189 S C 1.510 176.165 174.600 0.090 0.000 1.054 189 S CA 1.630 59.886 58.200 0.094 0.000 1.035 189 S CB -0.168 63.090 63.200 0.097 0.000 0.840 189 S HN 0.556 nan 8.310 nan 0.000 0.475 190 N N -0.741 118.021 118.700 0.104 0.000 2.409 190 N HA 0.070 4.810 4.740 0.000 0.000 0.174 190 N C 1.343 176.904 175.510 0.085 0.000 1.037 190 N CA 0.967 54.069 53.050 0.087 0.000 0.898 190 N CB -0.573 37.971 38.487 0.095 0.000 1.010 190 N HN 0.691 nan 8.380 nan 0.000 0.445 191 Y N 2.342 122.619 120.300 -0.038 0.000 2.133 191 Y HA -0.247 4.303 4.550 0.000 0.000 0.287 191 Y C 2.722 178.541 175.900 -0.135 0.000 1.134 191 Y CA 2.311 60.360 58.100 -0.085 0.000 1.133 191 Y CB -0.483 37.925 38.460 -0.087 0.000 0.987 191 Y HN 0.119 nan 8.280 nan 0.000 0.502 192 T N -1.476 112.962 114.554 -0.193 0.000 2.699 192 T HA -0.261 4.089 4.350 0.000 0.000 0.268 192 T C 1.741 176.271 174.700 -0.282 0.000 1.036 192 T CA 1.962 63.838 62.100 -0.373 0.000 1.147 192 T CB -0.495 68.276 68.868 -0.161 0.000 0.862 192 T HN 0.351 nan 8.240 nan 0.000 0.446 193 K N 0.564 120.910 120.400 -0.089 0.000 2.097 193 K HA 0.098 4.418 4.320 0.000 0.000 0.206 193 K C 2.283 178.915 176.600 0.055 0.000 1.049 193 K CA 1.526 57.856 56.287 0.072 0.000 0.933 193 K CB -0.349 32.234 32.500 0.139 0.000 0.717 193 K HN 0.465 nan 8.250 nan 0.000 0.442 194 I N 0.323 120.867 120.570 -0.045 0.000 2.252 194 I HA -0.253 3.917 4.170 0.000 0.000 0.245 194 I C 2.098 178.104 176.117 -0.185 0.000 1.102 194 I CA 0.862 62.151 61.300 -0.018 0.000 1.385 194 I CB -0.325 37.681 38.000 0.010 0.000 1.064 194 I HN -0.068 nan 8.210 nan 0.000 0.414 195 V N 1.419 121.114 119.914 -0.365 0.000 2.233 195 V HA -0.347 3.773 4.120 0.000 0.000 0.247 195 V C 2.838 178.750 176.094 -0.302 0.000 1.050 195 V CA 2.215 64.291 62.300 -0.374 0.000 1.010 195 V CB -1.247 30.208 31.823 -0.615 0.000 0.637 195 V HN 0.506 nan 8.190 nan 0.000 0.444 196 A N 0.117 122.678 122.820 -0.432 0.000 1.892 196 A HA -0.247 4.074 4.320 0.000 0.000 0.218 196 A C 2.440 179.647 177.584 -0.628 0.000 1.188 196 A CA 2.799 54.362 52.037 -0.791 0.000 0.631 196 A CB -1.063 17.038 19.000 -1.497 0.000 0.822 196 A HN 0.665 nan 8.150 nan 0.000 0.447 197 A N -0.891 121.844 122.820 -0.142 0.000 1.908 197 A HA -0.017 4.303 4.320 0.000 0.000 0.218 197 A C 2.281 179.789 177.584 -0.126 0.000 1.181 197 A CA 1.899 53.966 52.037 0.050 0.000 0.627 197 A CB -0.998 18.020 19.000 0.031 0.000 0.818 197 A HN 0.422 nan 8.150 nan 0.000 0.445 198 V N 0.263 120.074 119.914 -0.172 0.000 2.261 198 V HA -0.286 3.834 4.120 0.000 0.000 0.246 198 V C 2.353 178.534 176.094 0.146 0.000 1.047 198 V CA 2.624 64.893 62.300 -0.051 0.000 1.015 198 V CB -0.797 31.028 31.823 0.003 0.000 0.642 198 V HN 0.749 nan 8.190 nan 0.000 0.446 199 D N -0.789 119.640 120.400 0.048 0.000 2.123 199 D HA -0.256 4.384 4.640 0.000 0.000 0.196 199 D C 2.176 178.552 176.300 0.128 0.000 0.992 199 D CA 1.845 55.922 54.000 0.128 0.000 0.833 199 D CB -0.136 40.722 40.800 0.097 0.000 0.954 199 D HN 0.397 nan 8.370 nan 0.000 0.455 200 M N -0.931 118.591 119.600 -0.130 0.000 2.175 200 M HA -0.092 4.388 4.480 0.000 0.000 0.264 200 M C 1.699 178.164 176.300 0.275 0.000 1.063 200 M CA 1.150 56.471 55.300 0.036 0.000 1.119 200 M CB -0.157 32.360 32.600 -0.138 0.000 1.377 200 M HN 0.171 nan 8.290 nan 0.000 0.415 201 F N 0.269 120.246 119.950 0.046 0.000 2.163 201 F HA -0.048 4.479 4.527 0.000 0.000 0.297 201 F C 1.070 176.860 175.800 -0.017 0.000 1.094 201 F CA 1.476 59.495 58.000 0.031 0.000 1.290 201 F CB -0.305 38.538 39.000 -0.261 0.000 1.017 201 F HN 0.077 nan 8.300 nan 0.000 0.483 202 F N -1.134 118.966 119.950 0.249 0.000 2.797 202 F HA 0.030 4.557 4.527 0.000 0.000 0.302 202 F C 1.844 177.669 175.800 0.041 0.000 1.130 202 F CA 0.472 58.536 58.000 0.106 0.000 1.387 202 F CB -0.472 38.636 39.000 0.180 0.000 1.107 202 F HN 0.121 nan 8.300 nan 0.000 0.577 203 H N -0.582 118.536 119.070 0.080 0.000 2.548 203 H HA 0.026 4.582 4.556 0.000 0.000 0.265 203 H C 1.882 177.087 175.328 -0.204 0.000 0.969 203 H CA 0.784 56.833 56.048 0.001 0.000 1.155 203 H CB 0.303 30.113 29.762 0.079 0.000 1.394 203 H HN 0.209 nan 8.280 nan 0.000 0.570 204 M N -0.666 118.666 119.600 -0.446 0.000 2.553 204 M HA 0.189 4.669 4.480 0.000 0.000 0.255 204 M C -0.207 175.564 176.300 -0.882 0.000 1.181 204 M CA 1.183 55.921 55.300 -0.938 0.000 1.210 204 M CB -0.032 31.648 32.600 -1.534 0.000 1.280 204 M HN 0.064 nan 8.290 nan 0.000 0.495 205 F N 1.552 121.247 119.950 -0.425 0.000 2.752 205 F HA 0.352 4.879 4.527 0.000 0.000 0.332 205 F C 0.997 176.763 175.800 -0.057 0.000 1.188 205 F CA -0.273 57.575 58.000 -0.255 0.000 1.296 205 F CB -0.914 37.894 39.000 -0.320 0.000 1.526 205 F HN 0.127 nan 8.300 nan 0.000 0.576 206 K N 0.410 120.797 120.400 -0.021 0.000 2.442 206 K HA -0.217 4.103 4.320 0.000 0.000 0.200 206 K C 1.724 178.362 176.600 0.064 0.000 1.045 206 K CA 1.181 57.476 56.287 0.012 0.000 0.937 206 K CB 0.052 32.498 32.500 -0.090 0.000 0.757 206 K HN 0.329 nan 8.250 nan 0.000 0.474 207 K N 0.081 120.543 120.400 0.102 0.000 2.413 207 K HA 0.015 4.335 4.320 0.000 0.000 0.204 207 K C -0.074 176.594 176.600 0.113 0.000 1.041 207 K CA -0.202 56.131 56.287 0.076 0.000 1.082 207 K CB 0.397 32.917 32.500 0.033 0.000 0.871 207 K HN 0.090 nan 8.250 nan 0.000 0.535 208 H N 1.530 120.675 119.070 0.125 0.000 2.852 208 H HA -0.050 4.506 4.556 0.000 0.000 0.362 208 H C 0.449 175.794 175.328 0.028 0.000 1.122 208 H CA 1.340 57.472 56.048 0.139 0.000 1.419 208 H CB 1.175 31.161 29.762 0.374 0.000 1.401 208 H HN 0.302 nan 8.280 nan 0.000 0.609 209 E N 1.845 121.965 120.200 -0.134 0.000 2.110 209 E HA -0.119 4.231 4.350 0.000 0.000 0.193 209 E C 1.696 178.278 176.600 -0.029 0.000 0.988 209 E CA 1.280 57.640 56.400 -0.068 0.000 0.804 209 E CB -0.090 29.536 29.700 -0.123 0.000 0.745 209 E HN 0.332 nan 8.360 nan 0.000 0.458 210 C N 0.968 120.366 119.300 0.163 0.000 2.673 210 C HA 0.419 4.879 4.460 0.000 0.000 0.274 210 C C 2.292 176.733 174.990 -0.914 0.000 1.276 210 C CA -0.082 58.728 59.018 -0.347 0.000 1.701 210 C CB -1.168 26.474 27.740 -0.163 0.000 1.836 210 C HN 0.537 nan 8.230 nan 0.000 0.596 211 A N 1.355 123.775 122.820 -0.666 0.000 2.259 211 A HA -0.092 4.228 4.320 0.000 0.000 0.212 211 A C 2.171 179.320 177.584 -0.725 0.000 1.178 211 A CA 1.616 53.089 52.037 -0.941 0.000 0.734 211 A CB -0.450 18.416 19.000 -0.222 0.000 0.774 211 A HN 0.705 nan 8.150 nan 0.000 0.481 212 S N -0.980 114.350 115.700 -0.616 0.000 2.500 212 S HA -0.107 4.363 4.470 0.000 0.000 0.239 212 S C 1.520 175.904 174.600 -0.360 0.000 0.989 212 S CA 0.858 58.779 58.200 -0.465 0.000 0.951 212 S CB -0.972 62.126 63.200 -0.169 0.000 0.759 212 S HN 0.581 nan 8.310 nan 0.000 0.523 213 F N 2.123 121.862 119.950 -0.351 0.000 2.269 213 F HA 0.017 4.544 4.527 -0.000 0.000 0.301 213 F C 2.648 178.388 175.800 -0.099 0.000 1.082 213 F CA 0.208 58.112 58.000 -0.159 0.000 1.360 213 F CB -0.138 38.774 39.000 -0.147 0.000 1.041 213 F HN 0.114 nan 8.300 nan 0.000 0.512 214 R N 0.017 120.476 120.500 -0.068 0.000 2.316 214 R HA -0.188 4.152 4.340 0.000 0.000 0.232 214 R C 0.554 176.893 176.300 0.066 0.000 1.137 214 R CA 0.799 56.889 56.100 -0.017 0.000 1.012 214 R CB -1.243 28.980 30.300 -0.128 0.000 0.859 214 R HN 0.450 nan 8.270 nan 0.000 0.474 215 Y N -0.084 120.304 120.300 0.147 0.000 2.706 215 Y HA 0.082 4.632 4.550 0.000 0.000 0.362 215 Y C 1.575 177.552 175.900 0.129 0.000 1.107 215 Y CA -0.207 57.967 58.100 0.124 0.000 1.477 215 Y CB 0.280 38.803 38.460 0.106 0.000 1.326 215 Y HN 0.201 nan 8.280 nan 0.000 0.499 216 G N -1.836 107.125 108.800 0.269 0.000 4.276 216 G HA2 -0.166 3.794 3.960 0.000 0.000 0.178 216 G HA3 -0.166 3.794 3.960 0.000 0.000 0.178 216 G C 0.910 175.935 174.900 0.209 0.000 0.785 216 G CA 0.104 45.324 45.100 0.201 0.000 0.853 216 G HN 0.232 nan 8.290 nan 0.000 0.428 217 T N 0.772 115.455 114.554 0.215 0.000 3.081 217 T HA 0.263 4.613 4.350 0.000 0.000 0.255 217 T C 2.048 176.874 174.700 0.210 0.000 1.113 217 T CA 0.761 62.990 62.100 0.215 0.000 1.082 217 T CB -0.132 68.833 68.868 0.161 0.000 0.939 217 T HN 0.287 nan 8.240 nan 0.000 0.506 218 I N 1.525 122.209 120.570 0.189 0.000 2.546 218 I HA -0.056 4.114 4.170 0.000 0.000 0.255 218 I C 1.991 178.199 176.117 0.152 0.000 1.163 218 I CA 0.974 62.379 61.300 0.176 0.000 1.457 218 I CB 0.104 38.208 38.000 0.173 0.000 1.092 218 I HN 0.167 nan 8.210 nan 0.000 0.434 219 V N -2.361 117.626 119.914 0.121 0.000 3.510 219 V HA -0.062 4.058 4.120 0.000 0.000 0.270 219 V C 2.002 178.160 176.094 0.107 0.000 1.201 219 V CA 1.419 63.763 62.300 0.072 0.000 1.166 219 V CB -0.486 31.322 31.823 -0.025 0.000 0.825 219 V HN 0.361 nan 8.190 nan 0.000 0.484 220 S N 0.859 116.680 115.700 0.201 0.000 2.395 220 S HA -0.003 4.467 4.470 0.000 0.000 0.225 220 S C 1.454 176.120 174.600 0.110 0.000 1.027 220 S CA 0.196 58.540 58.200 0.240 0.000 0.965 220 S CB -0.365 63.005 63.200 0.284 0.000 0.812 220 S HN 0.812 nan 8.310 nan 0.000 0.482 221 R N 0.002 120.535 120.500 0.055 0.000 2.404 221 R HA 0.093 4.433 4.340 0.000 0.000 0.315 221 R C -0.736 175.459 176.300 -0.174 0.000 1.032 221 R CA 0.371 56.265 56.100 -0.342 0.000 0.992 221 R CB -0.791 29.372 30.300 -0.230 0.000 0.959 221 R HN 0.410 nan 8.270 nan 0.000 0.428 222 F N 0.917 120.692 119.950 -0.292 0.000 2.965 222 F HA -0.289 4.238 4.527 -0.000 0.000 0.287 222 F C 0.409 176.172 175.800 -0.061 0.000 0.790 222 F CA 1.030 58.934 58.000 -0.161 0.000 1.279 222 F CB -1.087 37.835 39.000 -0.130 0.000 1.409 222 F HN 0.614 nan 8.300 nan 0.000 0.446 223 K N 1.563 121.992 120.400 0.047 0.000 2.484 223 K HA 0.055 4.375 4.320 0.000 0.000 0.280 223 K C 0.733 177.388 176.600 0.091 0.000 1.013 223 K CA 0.803 57.136 56.287 0.077 0.000 1.029 223 K CB 0.291 32.836 32.500 0.076 0.000 0.902 223 K HN 0.260 nan 8.250 nan 0.000 0.481 224 D N 2.011 122.469 120.400 0.097 0.000 2.945 224 D HA -0.172 4.468 4.640 0.000 0.000 0.225 224 D C -0.758 175.627 176.300 0.141 0.000 1.158 224 D CA 0.928 54.987 54.000 0.097 0.000 0.805 224 D CB -1.714 39.131 40.800 0.075 0.000 1.098 224 D HN 0.505 nan 8.370 nan 0.000 0.426 225 C N -0.034 119.372 119.300 0.177 0.000 2.751 225 C HA 0.649 5.109 4.460 0.000 0.000 0.248 225 C C 2.002 177.107 174.990 0.192 0.000 1.710 225 C CA -0.139 59.021 59.018 0.237 0.000 1.676 225 C CB -0.313 27.603 27.740 0.294 0.000 3.106 225 C HN 0.509 nan 8.230 nan 0.000 0.502 226 A N 1.059 123.983 122.820 0.174 0.000 1.929 226 A HA 0.170 4.490 4.320 0.000 0.000 0.216 226 A C 2.356 180.092 177.584 0.254 0.000 1.176 226 A CA 1.774 53.922 52.037 0.185 0.000 0.628 226 A CB -0.503 18.606 19.000 0.181 0.000 0.816 226 A HN 0.670 nan 8.150 nan 0.000 0.444 227 A N 0.408 123.401 122.820 0.289 0.000 1.896 227 A HA -0.223 4.097 4.320 0.000 0.000 0.220 227 A C 2.152 179.936 177.584 0.333 0.000 1.206 227 A CA 1.832 54.092 52.037 0.372 0.000 0.647 227 A CB -0.854 18.290 19.000 0.241 0.000 0.828 227 A HN 0.509 nan 8.150 nan 0.000 0.455 228 L N -1.153 120.205 121.223 0.224 0.000 2.013 228 L HA -0.289 4.051 4.340 0.000 0.000 0.212 228 L C 3.135 180.072 176.870 0.111 0.000 1.073 228 L CA 1.479 56.422 54.840 0.172 0.000 0.753 228 L CB -0.806 41.261 42.059 0.013 0.000 0.890 228 L HN 0.504 nan 8.230 nan 0.000 0.432 229 A N -0.059 122.774 122.820 0.021 0.000 1.902 229 A HA -0.238 4.082 4.320 0.000 0.000 0.217 229 A C 2.460 180.048 177.584 0.006 0.000 1.181 229 A CA 2.320 54.294 52.037 -0.106 0.000 0.623 229 A CB -0.975 17.984 19.000 -0.069 0.000 0.818 229 A HN 0.522 nan 8.150 nan 0.000 0.443 230 T N -2.534 112.180 114.554 0.268 0.000 2.788 230 T HA -0.181 4.169 4.350 0.000 0.000 0.268 230 T C 1.712 176.648 174.700 0.392 0.000 1.044 230 T CA 1.687 63.992 62.100 0.341 0.000 1.139 230 T CB -0.478 68.569 68.868 0.299 0.000 0.867 230 T HN 0.283 nan 8.240 nan 0.000 0.454 231 F N 2.749 122.903 119.950 0.340 0.000 2.046 231 F HA 0.105 4.632 4.527 0.000 0.000 0.297 231 F C 2.583 178.466 175.800 0.139 0.000 1.123 231 F CA 1.233 59.452 58.000 0.364 0.000 1.199 231 F CB -1.266 37.916 39.000 0.304 0.000 0.972 231 F HN 0.301 nan 8.300 nan 0.000 0.474 232 G N -0.829 107.946 108.800 -0.042 0.000 2.450 232 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 232 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 232 G C 1.652 176.459 174.900 -0.155 0.000 1.130 232 G CA 1.074 46.020 45.100 -0.256 0.000 0.760 232 G HN 0.462 nan 8.290 nan 0.000 0.557 233 H N -0.468 118.601 119.070 -0.001 0.000 2.333 233 H HA 0.020 4.576 4.556 0.000 0.000 0.302 233 H C 2.531 177.831 175.328 -0.047 0.000 1.075 233 H CA 1.107 57.137 56.048 -0.031 0.000 1.348 233 H CB -0.637 29.108 29.762 -0.028 0.000 1.393 233 H HN 0.263 nan 8.280 nan 0.000 0.509 234 L N 0.713 122.009 121.223 0.121 0.000 2.081 234 L HA -0.183 4.157 4.340 0.000 0.000 0.212 234 L C 2.455 179.336 176.870 0.019 0.000 1.080 234 L CA 1.354 56.208 54.840 0.024 0.000 0.754 234 L CB -0.876 41.237 42.059 0.090 0.000 0.893 234 L HN 0.235 nan 8.230 nan 0.000 0.433 235 C N -0.652 118.673 119.300 0.041 0.000 2.453 235 C HA -0.100 4.360 4.460 0.000 0.000 0.277 235 C C 2.678 177.648 174.990 -0.034 0.000 1.262 235 C CA 0.417 59.432 59.018 -0.005 0.000 1.718 235 C CB -0.853 26.825 27.740 -0.104 0.000 2.031 235 C HN 0.449 nan 8.230 nan 0.000 0.480 236 K N 0.630 121.008 120.400 -0.036 0.000 2.097 236 K HA -0.005 4.315 4.320 0.000 0.000 0.206 236 K C 1.833 178.405 176.600 -0.046 0.000 1.049 236 K CA 0.973 57.241 56.287 -0.032 0.000 0.933 236 K CB -0.566 31.931 32.500 -0.003 0.000 0.717 236 K HN 0.439 nan 8.250 nan 0.000 0.442 237 I N 1.681 122.214 120.570 -0.061 0.000 2.761 237 I HA -0.141 4.029 4.170 0.000 0.000 0.261 237 I C 1.565 177.590 176.117 -0.153 0.000 1.198 237 I CA 1.370 62.606 61.300 -0.106 0.000 1.482 237 I CB -0.357 37.566 38.000 -0.129 0.000 1.100 237 I HN 0.190 nan 8.210 nan 0.000 0.445 238 T N -3.577 110.880 114.554 -0.161 0.000 3.023 238 T HA 0.248 4.598 4.350 0.000 0.000 0.253 238 T C 1.535 176.165 174.700 -0.118 0.000 1.038 238 T CA 0.544 62.522 62.100 -0.204 0.000 0.962 238 T CB 0.406 69.097 68.868 -0.294 0.000 1.018 238 T HN 0.388 nan 8.240 nan 0.000 0.521 239 G N 1.791 110.546 108.800 -0.075 0.000 2.196 239 G HA2 -0.309 3.651 3.960 0.000 0.000 0.268 239 G HA3 -0.309 3.651 3.960 0.000 0.000 0.268 239 G C 0.147 175.039 174.900 -0.013 0.000 0.975 239 G CA 0.745 45.818 45.100 -0.044 0.000 0.648 239 G HN 0.594 nan 8.290 nan 0.000 0.538 240 M N 1.026 120.630 119.600 0.008 0.000 2.163 240 M HA 0.466 4.946 4.480 0.000 0.000 0.305 240 M C 1.405 177.743 176.300 0.064 0.000 1.166 240 M CA 0.282 55.621 55.300 0.065 0.000 1.132 240 M CB 0.845 33.529 32.600 0.140 0.000 1.413 240 M HN 0.456 nan 8.290 nan 0.000 0.478 241 S N -0.994 114.758 115.700 0.086 0.000 2.669 241 S HA 0.160 4.630 4.470 0.000 0.000 0.270 241 S C 1.008 175.664 174.600 0.095 0.000 1.225 241 S CA -0.161 58.077 58.200 0.063 0.000 0.991 241 S CB 1.249 64.488 63.200 0.066 0.000 0.987 241 S HN 0.847 nan 8.310 nan 0.000 0.552 242 T N -0.205 114.380 114.554 0.052 0.000 2.821 242 T HA -0.130 4.220 4.350 0.000 0.000 0.267 242 T C 1.413 176.247 174.700 0.223 0.000 1.046 242 T CA 1.500 63.647 62.100 0.079 0.000 1.139 242 T CB -0.755 68.096 68.868 -0.028 0.000 0.871 242 T HN 0.749 nan 8.240 nan 0.000 0.454 243 E N 0.874 121.169 120.200 0.158 0.000 2.216 243 E HA -0.062 4.288 4.350 0.000 0.000 0.192 243 E C 1.661 178.365 176.600 0.173 0.000 0.988 243 E CA 0.838 57.333 56.400 0.158 0.000 0.834 243 E CB -0.287 29.475 29.700 0.104 0.000 0.772 243 E HN 0.563 nan 8.360 nan 0.000 0.479 244 D N 1.485 121.996 120.400 0.185 0.000 2.123 244 D HA -0.060 4.580 4.640 0.000 0.000 0.200 244 D C 2.279 178.773 176.300 0.323 0.000 0.976 244 D CA 0.711 54.846 54.000 0.225 0.000 0.831 244 D CB -0.065 40.867 40.800 0.220 0.000 0.974 244 D HN 0.000 nan 8.370 nan 0.000 0.469 245 V N 1.443 121.573 119.914 0.360 0.000 2.252 245 V HA -0.296 3.825 4.120 0.000 0.000 0.249 245 V C 2.546 178.901 176.094 0.436 0.000 1.056 245 V CA 2.143 64.726 62.300 0.472 0.000 1.022 245 V CB -1.030 31.147 31.823 0.589 0.000 0.641 245 V HN 0.229 nan 8.190 nan 0.000 0.445 246 T N 0.326 115.103 114.554 0.371 0.000 2.685 246 T HA -0.274 4.076 4.350 0.000 0.000 0.268 246 T C 1.966 176.740 174.700 0.124 0.000 1.034 246 T CA 2.446 64.680 62.100 0.223 0.000 1.149 246 T CB -0.614 68.362 68.868 0.179 0.000 0.860 246 T HN 0.827 nan 8.240 nan 0.000 0.449 247 T N -1.757 112.867 114.554 0.117 0.000 2.915 247 T HA -0.115 4.235 4.350 0.000 0.000 0.269 247 T C 1.521 176.171 174.700 -0.084 0.000 1.071 247 T CA 0.646 62.746 62.100 -0.000 0.000 1.132 247 T CB -0.668 68.181 68.868 -0.030 0.000 0.878 247 T HN 0.562 nan 8.240 nan 0.000 0.479 248 W N 1.363 122.595 121.300 -0.113 0.000 3.077 248 W HA 0.449 5.109 4.660 0.000 0.000 0.245 248 W C 0.316 176.739 176.519 -0.160 0.000 1.316 248 W CA -0.954 56.238 57.345 -0.256 0.000 1.537 248 W CB -0.274 28.698 29.460 -0.813 0.000 1.131 248 W HN 0.212 nan 8.180 nan 0.000 0.695 249 I N 1.839 122.388 120.570 -0.034 0.000 2.668 249 I HA -0.130 4.040 4.170 0.000 0.000 0.285 249 I C 0.802 176.767 176.117 -0.253 0.000 1.168 249 I CA 0.869 61.936 61.300 -0.388 0.000 1.424 249 I CB 0.491 38.271 38.000 -0.368 0.000 1.377 249 I HN -0.095 nan 8.210 nan 0.000 0.560 250 L N 6.070 127.121 121.223 -0.287 0.000 3.333 250 L HA 0.277 4.617 4.340 0.000 0.000 0.299 250 L C -0.838 175.965 176.870 -0.110 0.000 1.256 250 L CA -0.142 54.623 54.840 -0.125 0.000 1.037 250 L CB -0.110 41.948 42.059 -0.002 0.000 1.423 250 L HN 0.631 nan 8.230 nan 0.000 0.605 251 N N -0.693 117.902 118.700 -0.174 0.000 2.260 251 N HA 0.330 5.070 4.740 0.000 0.000 0.293 251 N C 0.533 175.982 175.510 -0.102 0.000 1.058 251 N CA -0.865 52.121 53.050 -0.106 0.000 0.824 251 N CB 1.437 39.870 38.487 -0.091 0.000 1.551 251 N HN -0.221 nan 8.380 nan 0.000 0.475 252 R N 1.175 121.637 120.500 -0.063 0.000 2.191 252 R HA -0.245 4.095 4.340 0.000 0.000 0.248 252 R C 0.538 176.803 176.300 -0.058 0.000 1.127 252 R CA 2.074 58.142 56.100 -0.054 0.000 0.943 252 R CB -0.231 30.048 30.300 -0.036 0.000 0.891 252 R HN 0.667 nan 8.270 nan 0.000 0.439 253 E N -0.539 119.630 120.200 -0.052 0.000 2.208 253 E HA -0.067 4.283 4.350 0.000 0.000 0.193 253 E C 1.994 178.575 176.600 -0.032 0.000 0.988 253 E CA 0.703 57.080 56.400 -0.038 0.000 0.828 253 E CB -0.053 29.628 29.700 -0.032 0.000 0.763 253 E HN 0.142 nan 8.360 nan 0.000 0.478 254 V N 0.726 120.602 119.914 -0.062 0.000 2.453 254 V HA -0.191 3.929 4.120 0.000 0.000 0.247 254 V C 2.178 178.224 176.094 -0.079 0.000 1.048 254 V CA 1.654 63.924 62.300 -0.050 0.000 1.049 254 V CB -0.755 30.930 31.823 -0.231 0.000 0.672 254 V HN 0.330 nan 8.190 nan 0.000 0.457 255 A N 0.016 122.765 122.820 -0.118 0.000 1.873 255 A HA -0.237 4.083 4.320 0.000 0.000 0.215 255 A C 1.979 179.516 177.584 -0.078 0.000 1.186 255 A CA 1.942 53.915 52.037 -0.108 0.000 0.616 255 A CB -0.688 18.251 19.000 -0.100 0.000 0.823 255 A HN 0.495 nan 8.150 nan 0.000 0.442 256 D N -0.070 120.295 120.400 -0.059 0.000 2.133 256 D HA -0.178 4.462 4.640 0.000 0.000 0.192 256 D C 1.955 178.226 176.300 -0.049 0.000 1.001 256 D CA 1.825 55.798 54.000 -0.043 0.000 0.844 256 D CB -0.339 40.441 40.800 -0.032 0.000 0.944 256 D HN 0.687 nan 8.370 nan 0.000 0.447 257 E N -0.683 119.486 120.200 -0.051 0.000 2.107 257 E HA -0.131 4.219 4.350 0.000 0.000 0.191 257 E C 1.918 178.428 176.600 -0.150 0.000 0.982 257 E CA 0.543 56.902 56.400 -0.069 0.000 0.809 257 E CB -0.079 29.613 29.700 -0.013 0.000 0.756 257 E HN 0.163 nan 8.360 nan 0.000 0.459 258 M N 0.851 120.337 119.600 -0.190 0.000 2.132 258 M HA -0.112 4.368 4.480 0.000 0.000 0.263 258 M C 2.031 178.236 176.300 -0.158 0.000 1.065 258 M CA 1.323 56.449 55.300 -0.291 0.000 1.122 258 M CB -0.179 32.250 32.600 -0.284 0.000 1.365 258 M HN -0.068 nan 8.290 nan 0.000 0.411 259 V N 0.604 120.463 119.914 -0.091 0.000 2.332 259 V HA -0.329 3.791 4.120 0.000 0.000 0.248 259 V C 2.530 178.618 176.094 -0.010 0.000 1.055 259 V CA 2.381 64.658 62.300 -0.039 0.000 1.038 259 V CB -1.030 30.775 31.823 -0.030 0.000 0.651 259 V HN 0.696 nan 8.190 nan 0.000 0.450 260 Q N -0.413 119.377 119.800 -0.017 0.000 2.077 260 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 260 Q C 2.148 178.184 176.000 0.061 0.000 0.989 260 Q CA 2.294 58.117 55.803 0.032 0.000 0.853 260 Q CB -0.132 28.592 28.738 -0.024 0.000 0.907 260 Q HN 0.652 nan 8.270 nan 0.000 0.418 261 M N -0.915 118.679 119.600 -0.010 0.000 2.492 261 M HA -0.023 4.457 4.480 0.000 0.000 0.262 261 M C 1.212 177.656 176.300 0.240 0.000 1.090 261 M CA 0.515 55.862 55.300 0.078 0.000 1.110 261 M CB 0.226 32.839 32.600 0.021 0.000 1.407 261 M HN 0.196 nan 8.290 nan 0.000 0.470 262 M N 0.238 119.918 119.600 0.134 0.000 2.371 262 M HA 0.261 4.741 4.480 0.000 0.000 0.246 262 M C 0.115 176.486 176.300 0.117 0.000 1.103 262 M CA -0.334 55.051 55.300 0.141 0.000 1.010 262 M CB -0.634 32.017 32.600 0.084 0.000 1.457 262 M HN 0.199 nan 8.290 nan 0.000 0.486 263 L N 3.272 124.554 121.223 0.098 0.000 2.628 263 L HA -0.042 4.298 4.340 0.000 0.000 0.292 263 L C -1.407 175.480 176.870 0.029 0.000 1.250 263 L CA 0.277 55.109 54.840 -0.012 0.000 0.892 263 L CB 0.330 42.245 42.059 -0.240 0.000 1.138 263 L HN 0.021 nan 8.230 nan 0.000 0.502 264 P HA 0.111 nan 4.420 nan 0.000 0.230 264 P C 0.696 178.024 177.300 0.046 0.000 1.168 264 P CA 0.665 63.785 63.100 0.033 0.000 0.793 264 P CB 0.315 32.023 31.700 0.014 0.000 0.851 265 G N 0.044 108.872 108.800 0.046 0.000 3.562 265 G HA2 -0.000 3.960 3.960 0.000 0.000 0.279 265 G HA3 -0.000 3.960 3.960 0.000 0.000 0.279 265 G C 0.740 175.748 174.900 0.180 0.000 1.314 265 G CA -0.079 45.073 45.100 0.086 0.000 1.189 265 G HN 0.108 nan 8.290 nan 0.000 0.562 266 Q N -0.068 119.848 119.800 0.194 0.000 2.185 266 Q HA 0.114 4.454 4.340 0.000 0.000 0.234 266 Q C 0.420 176.557 176.000 0.228 0.000 0.819 266 Q CA -0.037 55.978 55.803 0.354 0.000 0.961 266 Q CB 0.679 29.694 28.738 0.462 0.000 1.140 266 Q HN 0.736 nan 8.270 nan 0.000 0.492 267 E N 0.747 120.970 120.200 0.038 0.000 2.868 267 E HA -0.223 4.127 4.350 0.000 0.000 0.278 267 E C 1.076 177.705 176.600 0.047 0.000 1.009 267 E CA 0.635 57.010 56.400 -0.042 0.000 0.856 267 E CB -2.073 27.476 29.700 -0.252 0.000 1.428 267 E HN 0.546 nan 8.360 nan 0.000 0.423 268 I N -0.651 119.969 120.570 0.082 0.000 2.179 268 I HA -0.223 3.947 4.170 0.000 0.000 0.242 268 I C 1.778 177.941 176.117 0.076 0.000 1.088 268 I CA 2.232 63.575 61.300 0.072 0.000 1.357 268 I CB -0.363 37.660 38.000 0.039 0.000 1.051 268 I HN -0.002 nan 8.210 nan 0.000 0.409 269 D N 0.734 121.163 120.400 0.049 0.000 2.336 269 D HA 0.001 4.641 4.640 0.000 0.000 0.229 269 D C 0.790 177.104 176.300 0.022 0.000 1.061 269 D CA 0.192 54.209 54.000 0.029 0.000 0.875 269 D CB -0.285 40.525 40.800 0.016 0.000 0.904 269 D HN 0.282 nan 8.370 nan 0.000 0.525 270 K N 0.297 120.712 120.400 0.025 0.000 2.168 270 K HA 0.390 4.711 4.320 0.000 0.000 0.258 270 K C 0.979 177.595 176.600 0.026 0.000 1.010 270 K CA 0.089 56.378 56.287 0.004 0.000 0.929 270 K CB 1.482 33.966 32.500 -0.026 0.000 0.998 270 K HN 0.061 nan 8.250 nan 0.000 0.479 271 A N 2.643 125.462 122.820 -0.003 0.000 1.819 271 A HA -0.109 4.211 4.320 0.000 0.000 0.215 271 A C -0.116 177.497 177.584 0.048 0.000 1.226 271 A CA 1.507 53.540 52.037 -0.007 0.000 0.608 271 A CB -0.290 18.654 19.000 -0.094 0.000 0.877 271 A HN 0.756 nan 8.150 nan 0.000 0.452 272 D N -0.703 119.689 120.400 -0.012 0.000 2.432 272 D HA 0.463 5.103 4.640 0.000 0.000 0.265 272 D C -0.310 176.136 176.300 0.243 0.000 1.160 272 D CA 0.077 54.131 54.000 0.089 0.000 0.911 272 D CB 1.291 41.947 40.800 -0.240 0.000 1.052 272 D HN 0.365 nan 8.370 nan 0.000 0.508 273 S N 0.871 116.687 115.700 0.193 0.000 2.786 273 S HA 0.361 4.831 4.470 0.000 0.000 0.307 273 S C 0.347 175.106 174.600 0.265 0.000 1.121 273 S CA -0.571 57.736 58.200 0.179 0.000 0.975 273 S CB 0.728 63.992 63.200 0.107 0.000 1.220 273 S HN 0.396 nan 8.310 nan 0.000 0.550 274 Y N 0.422 121.011 120.300 0.481 0.000 2.519 274 Y HA 0.062 4.612 4.550 0.000 0.000 0.287 274 Y C 2.459 178.606 175.900 0.412 0.000 1.128 274 Y CA 0.559 58.979 58.100 0.532 0.000 1.282 274 Y CB 0.039 38.805 38.460 0.509 0.000 1.027 274 Y HN 0.563 nan 8.280 nan 0.000 0.551 275 M N 1.451 121.353 119.600 0.504 0.000 2.149 275 M HA -0.123 4.357 4.480 0.000 0.000 0.261 275 M C -1.243 174.994 176.300 -0.106 0.000 1.064 275 M CA 1.826 57.290 55.300 0.273 0.000 1.102 275 M CB -1.483 31.304 32.600 0.312 0.000 1.369 275 M HN 0.028 nan 8.290 nan 0.000 0.408 276 P HA -0.148 nan 4.420 nan 0.000 0.218 276 P C 0.185 176.956 177.300 -0.881 0.000 1.146 276 P CA 1.470 63.844 63.100 -1.211 0.000 0.813 276 P CB -0.370 30.233 31.700 -1.828 0.000 0.778 277 Y N -1.054 119.131 120.300 -0.191 0.000 2.625 277 Y HA 0.213 4.763 4.550 0.000 0.000 0.285 277 Y C 1.837 177.682 175.900 -0.092 0.000 1.168 277 Y CA -0.557 57.417 58.100 -0.209 0.000 1.250 277 Y CB -1.264 36.943 38.460 -0.422 0.000 1.130 277 Y HN -0.101 nan 8.280 nan 0.000 0.526 278 L N -2.080 119.166 121.223 0.038 0.000 2.129 278 L HA -0.198 4.142 4.340 0.000 0.000 0.212 278 L C 1.508 178.377 176.870 -0.002 0.000 1.087 278 L CA 1.619 56.480 54.840 0.035 0.000 0.757 278 L CB -0.275 41.818 42.059 0.058 0.000 0.896 278 L HN 0.144 nan 8.230 nan 0.000 0.434 279 I N 0.442 121.016 120.570 0.007 0.000 2.339 279 I HA -0.107 4.063 4.170 0.000 0.000 0.245 279 I C 1.910 178.031 176.117 0.007 0.000 1.096 279 I CA 1.101 62.408 61.300 0.011 0.000 1.408 279 I CB -1.002 37.018 38.000 0.034 0.000 1.092 279 I HN 0.299 nan 8.210 nan 0.000 0.423 280 D N 0.355 120.746 120.400 -0.016 0.000 2.277 280 D HA -0.085 4.556 4.640 0.000 0.000 0.208 280 D C 1.794 178.066 176.300 -0.046 0.000 0.962 280 D CA 0.791 54.758 54.000 -0.056 0.000 0.865 280 D CB -0.020 40.709 40.800 -0.118 0.000 0.939 280 D HN 0.144 nan 8.370 nan 0.000 0.510 281 F N 0.389 120.314 119.950 -0.043 0.000 2.811 281 F HA 0.223 4.750 4.527 0.000 0.000 0.301 281 F C 1.805 177.498 175.800 -0.179 0.000 1.151 281 F CA 0.059 57.990 58.000 -0.116 0.000 1.412 281 F CB -0.406 38.509 39.000 -0.141 0.000 1.113 281 F HN -0.045 nan 8.300 nan 0.000 0.579 282 G N 0.905 109.715 108.800 0.018 0.000 2.273 282 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 282 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 282 G C 0.985 175.738 174.900 -0.245 0.000 1.047 282 G CA 0.545 45.607 45.100 -0.063 0.000 0.869 282 G HN 0.453 nan 8.290 nan 0.000 0.502 283 L N -0.889 120.098 121.223 -0.392 0.000 2.492 283 L HA 0.375 4.715 4.340 0.000 0.000 0.223 283 L C 1.267 177.906 176.870 -0.385 0.000 1.132 283 L CA 1.028 55.367 54.840 -0.834 0.000 0.850 283 L CB 0.102 41.652 42.059 -0.849 0.000 0.966 283 L HN 0.408 nan 8.230 nan 0.000 0.454 284 S N -0.701 114.896 115.700 -0.172 0.000 2.533 284 S HA 0.384 4.854 4.470 0.000 0.000 0.271 284 S C 0.219 174.798 174.600 -0.035 0.000 1.143 284 S CA -0.259 57.898 58.200 -0.070 0.000 0.891 284 S CB 1.804 64.979 63.200 -0.042 0.000 1.105 284 S HN 0.149 nan 8.310 nan 0.000 0.468 285 S N 2.276 117.964 115.700 -0.019 0.000 2.650 285 S HA 0.445 4.915 4.470 0.000 0.000 0.240 285 S C -0.158 174.435 174.600 -0.011 0.000 1.007 285 S CA -0.410 57.786 58.200 -0.005 0.000 0.984 285 S CB -0.017 63.186 63.200 0.004 0.000 0.910 285 S HN 0.557 nan 8.310 nan 0.000 0.509 286 K N 1.750 122.133 120.400 -0.028 0.000 2.729 286 K HA 0.356 4.676 4.320 0.000 0.000 0.269 286 K C -0.981 175.572 176.600 -0.078 0.000 1.065 286 K CA 0.015 56.275 56.287 -0.044 0.000 1.000 286 K CB 1.572 34.041 32.500 -0.052 0.000 1.283 286 K HN 0.044 nan 8.250 nan 0.000 0.491 287 S N 5.138 120.810 115.700 -0.047 0.000 2.510 287 S HA 0.241 4.711 4.470 0.000 0.000 0.279 287 S C -1.360 173.137 174.600 -0.172 0.000 1.284 287 S CA -1.201 56.974 58.200 -0.042 0.000 1.059 287 S CB 0.612 63.859 63.200 0.078 0.000 0.901 287 S HN 0.573 nan 8.310 nan 0.000 0.491 288 P HA -0.031 nan 4.420 nan 0.000 0.230 288 P C -0.032 176.917 177.300 -0.585 0.000 1.158 288 P CA 0.947 63.646 63.100 -0.670 0.000 0.769 288 P CB -0.140 30.808 31.700 -1.253 0.000 0.807 289 Y N -0.100 120.176 120.300 -0.040 0.000 2.524 289 Y HA 0.150 4.700 4.550 0.000 0.000 0.266 289 Y C 1.579 177.503 175.900 0.040 0.000 1.180 289 Y CA -0.496 57.616 58.100 0.020 0.000 1.244 289 Y CB -0.470 38.036 38.460 0.076 0.000 1.125 289 Y HN -0.052 nan 8.280 nan 0.000 0.524 290 S N -0.440 115.319 115.700 0.097 0.000 2.617 290 S HA 0.143 4.613 4.470 0.000 0.000 0.269 290 S C 1.310 175.946 174.600 0.060 0.000 1.292 290 S CA -0.086 58.162 58.200 0.080 0.000 1.010 290 S CB 1.506 64.727 63.200 0.035 0.000 0.944 290 S HN 0.305 nan 8.310 nan 0.000 0.536 291 S N 0.746 116.457 115.700 0.019 0.000 2.527 291 S HA 0.001 4.471 4.470 0.000 0.000 0.222 291 S C 1.403 175.953 174.600 -0.084 0.000 0.985 291 S CA 0.371 58.537 58.200 -0.057 0.000 0.921 291 S CB -0.659 62.279 63.200 -0.436 0.000 0.772 291 S HN 0.598 nan 8.310 nan 0.000 0.529 292 V N 1.161 121.044 119.914 -0.051 0.000 2.488 292 V HA 0.124 4.244 4.120 0.000 0.000 0.246 292 V C 2.396 178.484 176.094 -0.011 0.000 1.046 292 V CA 1.132 63.413 62.300 -0.033 0.000 1.053 292 V CB -0.505 31.304 31.823 -0.022 0.000 0.679 292 V HN 0.320 nan 8.190 nan 0.000 0.458 293 K N 0.528 120.921 120.400 -0.011 0.000 2.404 293 K HA 0.171 4.491 4.320 0.000 0.000 0.194 293 K C 0.347 176.946 176.600 -0.002 0.000 1.023 293 K CA 0.167 56.441 56.287 -0.021 0.000 1.094 293 K CB 0.078 32.543 32.500 -0.058 0.000 0.841 293 K HN 0.405 nan 8.250 nan 0.000 0.523 294 N N 0.883 119.611 118.700 0.048 0.000 2.610 294 N HA 0.098 4.838 4.740 0.000 0.000 0.307 294 N C -2.195 173.445 175.510 0.216 0.000 1.813 294 N CA -0.939 52.183 53.050 0.120 0.000 0.901 294 N CB 1.367 39.941 38.487 0.145 0.000 1.354 294 N HN 0.004 nan 8.380 nan 0.000 0.491 295 P HA -0.131 nan 4.420 nan 0.000 0.215 295 P C 1.332 178.771 177.300 0.231 0.000 1.157 295 P CA 1.212 64.412 63.100 0.166 0.000 0.868 295 P CB 0.458 32.195 31.700 0.060 0.000 0.788 296 A N -0.371 122.548 122.820 0.164 0.000 1.877 296 A HA -0.177 4.143 4.320 0.000 0.000 0.216 296 A C 2.209 179.974 177.584 0.301 0.000 1.186 296 A CA 1.478 53.615 52.037 0.166 0.000 0.620 296 A CB -1.900 17.143 19.000 0.071 0.000 0.822 296 A HN 0.170 nan 8.150 nan 0.000 0.443 297 F N 0.033 120.088 119.950 0.175 0.000 2.171 297 F HA -0.189 4.338 4.527 0.000 0.000 0.300 297 F C 2.145 178.156 175.800 0.351 0.000 1.090 297 F CA 2.251 60.401 58.000 0.249 0.000 1.293 297 F CB -0.385 38.701 39.000 0.144 0.000 1.013 297 F HN 0.492 nan 8.300 nan 0.000 0.486 298 H N -0.738 118.518 119.070 0.311 0.000 2.293 298 H HA -0.216 4.340 4.556 0.000 0.000 0.300 298 H C 2.112 177.511 175.328 0.117 0.000 1.082 298 H CA 2.449 58.616 56.048 0.199 0.000 1.308 298 H CB -0.790 29.112 29.762 0.234 0.000 1.375 298 H HN 0.361 nan 8.280 nan 0.000 0.495 299 F N -0.486 119.508 119.950 0.073 0.000 2.046 299 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 299 F C 2.313 178.102 175.800 -0.019 0.000 1.123 299 F CA 2.050 60.053 58.000 0.005 0.000 1.199 299 F CB -0.676 38.363 39.000 0.066 0.000 0.972 299 F HN 0.385 nan 8.300 nan 0.000 0.474 300 W N 1.207 122.503 121.300 -0.006 0.000 2.335 300 W HA -0.087 4.573 4.660 0.000 0.000 0.311 300 W C 2.348 178.703 176.519 -0.274 0.000 1.213 300 W CA 2.334 59.619 57.345 -0.099 0.000 1.274 300 W CB -1.093 28.355 29.460 -0.021 0.000 1.148 300 W HN 0.073 nan 8.180 nan 0.000 0.498 301 G N -0.438 108.106 108.800 -0.427 0.000 2.402 301 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 301 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 301 G C 1.350 175.924 174.900 -0.542 0.000 1.162 301 G CA 1.229 45.900 45.100 -0.714 0.000 0.777 301 G HN 0.345 nan 8.290 nan 0.000 0.539 302 Q N -0.531 118.981 119.800 -0.480 0.000 2.083 302 Q HA 0.090 4.430 4.340 0.000 0.000 0.198 302 Q C 2.378 178.129 176.000 -0.415 0.000 0.969 302 Q CA 0.665 56.217 55.803 -0.420 0.000 0.838 302 Q CB -0.396 28.059 28.738 -0.472 0.000 0.900 302 Q HN 0.403 nan 8.270 nan 0.000 0.436 303 L N -0.193 120.719 121.223 -0.517 0.000 1.989 303 L HA -0.171 4.169 4.340 0.000 0.000 0.211 303 L C 1.936 178.582 176.870 -0.372 0.000 1.071 303 L CA 2.313 56.876 54.840 -0.462 0.000 0.749 303 L CB -1.182 40.502 42.059 -0.626 0.000 0.890 303 L HN 0.192 nan 8.230 nan 0.000 0.431 304 T N 0.117 114.378 114.554 -0.487 0.000 2.699 304 T HA -0.203 4.147 4.350 0.000 0.000 0.268 304 T C 1.830 176.264 174.700 -0.444 0.000 1.036 304 T CA 1.521 63.309 62.100 -0.519 0.000 1.147 304 T CB -0.593 67.798 68.868 -0.795 0.000 0.862 304 T HN 0.562 nan 8.240 nan 0.000 0.446 305 A N 0.621 123.196 122.820 -0.408 0.000 2.066 305 A HA 0.121 4.441 4.320 0.000 0.000 0.218 305 A C 2.177 179.607 177.584 -0.256 0.000 1.157 305 A CA 0.846 52.693 52.037 -0.318 0.000 0.670 305 A CB -0.517 18.323 19.000 -0.266 0.000 0.804 305 A HN 0.445 nan 8.150 nan 0.000 0.453 306 L N -1.149 119.927 121.223 -0.245 0.000 2.095 306 L HA 0.023 4.363 4.340 0.000 0.000 0.204 306 L C 1.909 178.670 176.870 -0.181 0.000 1.080 306 L CA 1.377 56.104 54.840 -0.188 0.000 0.759 306 L CB -0.353 41.612 42.059 -0.157 0.000 0.914 306 L HN 0.199 nan 8.230 nan 0.000 0.439 307 L N -0.498 120.606 121.223 -0.199 0.000 2.141 307 L HA -0.100 4.240 4.340 0.000 0.000 0.209 307 L C 1.861 178.615 176.870 -0.194 0.000 1.094 307 L CA 1.217 55.936 54.840 -0.202 0.000 0.763 307 L CB -1.076 40.876 42.059 -0.179 0.000 0.908 307 L HN 0.266 nan 8.230 nan 0.000 0.437 308 L N -1.024 120.075 121.223 -0.206 0.000 2.627 308 L HA 0.099 4.439 4.340 0.000 0.000 0.232 308 L C 1.048 177.817 176.870 -0.169 0.000 1.150 308 L CA 0.508 55.235 54.840 -0.189 0.000 0.917 308 L CB -0.889 41.016 42.059 -0.258 0.000 1.104 308 L HN 0.299 nan 8.230 nan 0.000 0.445 309 R N -1.916 118.484 120.500 -0.167 0.000 3.643 309 R HA -0.136 4.204 4.340 0.000 0.000 0.466 309 R C 0.602 176.822 176.300 -0.132 0.000 0.985 309 R CA 0.733 56.748 56.100 -0.143 0.000 1.148 309 R CB -1.848 28.377 30.300 -0.126 0.000 1.841 309 R HN 0.290 nan 8.270 nan 0.000 0.510 310 S N -0.343 115.267 115.700 -0.150 0.000 2.568 310 S HA 0.110 4.580 4.470 0.000 0.000 0.282 310 S C 1.655 176.178 174.600 -0.129 0.000 1.338 310 S CA 0.579 58.690 58.200 -0.149 0.000 1.045 310 S CB 0.978 64.070 63.200 -0.179 0.000 0.873 310 S HN 0.334 nan 8.310 nan 0.000 0.516 311 T N 3.026 117.507 114.554 -0.121 0.000 3.033 311 T HA 0.070 4.420 4.350 0.000 0.000 0.248 311 T C 1.736 176.375 174.700 -0.101 0.000 1.040 311 T CA 0.059 62.100 62.100 -0.098 0.000 1.133 311 T CB -0.238 68.582 68.868 -0.079 0.000 0.895 311 T HN 0.735 nan 8.240 nan 0.000 0.465 312 R N 2.326 122.746 120.500 -0.133 0.000 2.103 312 R HA 0.057 4.397 4.340 0.000 0.000 0.242 312 R C 2.811 179.045 176.300 -0.110 0.000 1.142 312 R CA 1.433 57.455 56.100 -0.130 0.000 0.960 312 R CB -1.005 29.170 30.300 -0.209 0.000 0.858 312 R HN 0.469 nan 8.270 nan 0.000 0.439 313 A N 1.832 124.569 122.820 -0.138 0.000 2.076 313 A HA -0.150 4.170 4.320 0.000 0.000 0.220 313 A C 2.058 179.587 177.584 -0.092 0.000 1.160 313 A CA 1.106 53.062 52.037 -0.135 0.000 0.653 313 A CB -0.433 18.461 19.000 -0.176 0.000 0.801 313 A HN 0.281 nan 8.150 nan 0.000 0.455 314 R N -0.455 120.000 120.500 -0.074 0.000 2.159 314 R HA -0.101 4.239 4.340 0.000 0.000 0.237 314 R C 0.585 176.874 176.300 -0.017 0.000 1.131 314 R CA 1.402 57.475 56.100 -0.044 0.000 0.982 314 R CB -0.195 30.080 30.300 -0.042 0.000 0.868 314 R HN 0.460 nan 8.270 nan 0.000 0.453 315 N N -0.455 118.238 118.700 -0.013 0.000 2.171 315 N HA 0.141 4.881 4.740 0.000 0.000 0.212 315 N C -0.286 175.249 175.510 0.041 0.000 1.184 315 N CA 0.055 53.114 53.050 0.015 0.000 0.888 315 N CB 0.844 39.339 38.487 0.014 0.000 1.038 315 N HN 0.097 nan 8.380 nan 0.000 0.517 316 A N 1.778 124.620 122.820 0.036 0.000 2.492 316 A HA 0.242 4.562 4.320 0.000 0.000 0.236 316 A C 0.669 178.340 177.584 0.145 0.000 1.078 316 A CA -0.078 52.020 52.037 0.102 0.000 0.773 316 A CB 0.312 19.341 19.000 0.049 0.000 1.023 316 A HN 0.189 nan 8.150 nan 0.000 0.504 317 R N 1.456 122.095 120.500 0.232 0.000 2.404 317 R HA 0.299 4.639 4.340 0.000 0.000 0.291 317 R C -0.394 176.063 176.300 0.262 0.000 1.025 317 R CA -0.596 55.621 56.100 0.195 0.000 0.991 317 R CB 0.205 30.586 30.300 0.135 0.000 1.053 317 R HN 0.767 nan 8.270 nan 0.000 0.479 318 Q N 3.542 123.478 119.800 0.226 0.000 2.389 318 Q HA 0.282 4.622 4.340 0.000 0.000 0.244 318 Q C -2.045 174.109 176.000 0.258 0.000 1.056 318 Q CA -1.861 54.118 55.803 0.293 0.000 0.908 318 Q CB 0.694 29.574 28.738 0.237 0.000 1.273 318 Q HN 0.389 nan 8.270 nan 0.000 0.471 319 P HA 0.025 nan 4.420 nan 0.000 0.269 319 P C -0.837 176.556 177.300 0.154 0.000 1.215 319 P CA -0.027 63.171 63.100 0.164 0.000 0.780 319 P CB 0.663 32.447 31.700 0.140 0.000 0.898 320 D N 0.902 121.361 120.400 0.099 0.000 2.387 320 D HA 0.077 4.717 4.640 0.000 0.000 0.251 320 D C 0.161 176.434 176.300 -0.045 0.000 1.141 320 D CA 0.166 54.220 54.000 0.090 0.000 0.987 320 D CB 0.155 40.999 40.800 0.075 0.000 1.116 320 D HN 0.373 nan 8.370 nan 0.000 0.491 321 D N -0.080 120.273 120.400 -0.079 0.000 2.723 321 D HA -0.163 4.477 4.640 0.000 0.000 0.236 321 D C 0.044 176.202 176.300 -0.237 0.000 1.138 321 D CA 0.679 54.599 54.000 -0.132 0.000 0.676 321 D CB -1.198 39.564 40.800 -0.062 0.000 1.069 321 D HN 0.418 nan 8.370 nan 0.000 0.430 322 I N -3.856 116.422 120.570 -0.488 0.000 3.436 322 I HA 0.497 4.667 4.170 0.000 0.000 0.296 322 I C 0.275 175.998 176.117 -0.657 0.000 1.143 322 I CA -1.007 59.984 61.300 -0.515 0.000 1.009 322 I CB 1.756 39.438 38.000 -0.528 0.000 1.301 322 I HN -0.257 nan 8.210 nan 0.000 0.503 323 E N 0.672 120.604 120.200 -0.446 0.000 2.136 323 E HA 0.224 4.574 4.350 0.000 0.000 0.246 323 E C -0.208 176.240 176.600 -0.254 0.000 1.017 323 E CA -0.370 55.858 56.400 -0.288 0.000 0.883 323 E CB 0.214 29.840 29.700 -0.125 0.000 1.199 323 E HN 0.652 nan 8.360 nan 0.000 0.447 324 Y N 0.629 120.812 120.300 -0.195 0.000 2.128 324 Y HA -0.307 4.244 4.550 0.000 0.000 0.284 324 Y C 2.915 178.814 175.900 -0.002 0.000 1.154 324 Y CA 1.833 59.764 58.100 -0.281 0.000 1.149 324 Y CB -0.301 38.012 38.460 -0.246 0.000 0.976 324 Y HN 0.492 nan 8.280 nan 0.000 0.505 325 T N -3.423 111.257 114.554 0.210 0.000 2.777 325 T HA -0.146 4.204 4.350 0.000 0.000 0.266 325 T C 1.956 176.783 174.700 0.212 0.000 1.040 325 T CA 1.576 63.806 62.100 0.217 0.000 1.141 325 T CB -0.714 68.251 68.868 0.161 0.000 0.868 325 T HN 0.212 nan 8.240 nan 0.000 0.444 326 S N 1.261 117.056 115.700 0.159 0.000 2.414 326 S HA 0.174 4.644 4.470 0.000 0.000 0.227 326 S C 1.853 176.575 174.600 0.203 0.000 1.022 326 S CA 0.280 58.577 58.200 0.163 0.000 0.958 326 S CB -0.405 62.859 63.200 0.107 0.000 0.797 326 S HN 0.195 nan 8.310 nan 0.000 0.493 327 L N 2.079 123.425 121.223 0.206 0.000 2.083 327 L HA -0.069 4.271 4.340 0.000 0.000 0.209 327 L C 2.875 180.037 176.870 0.487 0.000 1.083 327 L CA 2.046 57.081 54.840 0.324 0.000 0.752 327 L CB -1.726 40.501 42.059 0.279 0.000 0.899 327 L HN 0.529 nan 8.230 nan 0.000 0.433 328 T N -5.345 109.507 114.554 0.496 0.000 2.896 328 T HA -0.119 4.231 4.350 0.000 0.000 0.263 328 T C 1.857 176.797 174.700 0.399 0.000 1.050 328 T CA 1.425 63.826 62.100 0.502 0.000 1.140 328 T CB -0.477 68.750 68.868 0.599 0.000 0.877 328 T HN 0.191 nan 8.240 nan 0.000 0.457 329 T N 2.172 116.929 114.554 0.339 0.000 2.720 329 T HA 0.020 4.371 4.350 0.000 0.000 0.268 329 T C 2.386 177.222 174.700 0.227 0.000 1.037 329 T CA 1.532 63.803 62.100 0.286 0.000 1.144 329 T CB -0.891 68.140 68.868 0.272 0.000 0.864 329 T HN 0.624 nan 8.240 nan 0.000 0.444 330 A N 1.221 124.201 122.820 0.266 0.000 1.902 330 A HA 0.127 4.447 4.320 0.000 0.000 0.217 330 A C 2.624 180.451 177.584 0.406 0.000 1.181 330 A CA 1.853 54.075 52.037 0.310 0.000 0.623 330 A CB -1.312 17.892 19.000 0.342 0.000 0.818 330 A HN 0.517 nan 8.150 nan 0.000 0.443 331 G N -0.394 108.634 108.800 0.381 0.000 2.418 331 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 331 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 331 G C 1.560 176.502 174.900 0.070 0.000 1.158 331 G CA 0.889 46.072 45.100 0.139 0.000 0.771 331 G HN 0.401 nan 8.290 nan 0.000 0.545 332 L N -0.346 120.960 121.223 0.138 0.000 2.042 332 L HA -0.079 4.261 4.340 0.000 0.000 0.210 332 L C 2.778 179.683 176.870 0.058 0.000 1.076 332 L CA 1.353 56.242 54.840 0.083 0.000 0.749 332 L CB -0.257 41.898 42.059 0.160 0.000 0.893 332 L HN 0.289 nan 8.230 nan 0.000 0.432 333 L N -1.036 120.236 121.223 0.081 0.000 2.017 333 L HA -0.283 4.057 4.340 0.000 0.000 0.208 333 L C 2.401 179.251 176.870 -0.034 0.000 1.073 333 L CA 1.826 56.711 54.840 0.076 0.000 0.745 333 L CB -0.945 41.145 42.059 0.052 0.000 0.894 333 L HN 0.267 nan 8.230 nan 0.000 0.432 334 Y N 0.198 120.358 120.300 -0.234 0.000 2.242 334 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 334 Y C 2.316 177.793 175.900 -0.706 0.000 1.137 334 Y CA 1.055 58.713 58.100 -0.737 0.000 1.181 334 Y CB -0.763 37.437 38.460 -0.433 0.000 0.989 334 Y HN 0.251 nan 8.280 nan 0.000 0.527 335 A N -1.201 121.368 122.820 -0.417 0.000 2.016 335 A HA -0.162 4.158 4.320 0.000 0.000 0.217 335 A C 2.149 179.521 177.584 -0.353 0.000 1.162 335 A CA 1.082 52.859 52.037 -0.435 0.000 0.662 335 A CB -1.279 17.569 19.000 -0.255 0.000 0.812 335 A HN 0.634 nan 8.150 nan 0.000 0.450 336 Y N 0.296 120.318 120.300 -0.463 0.000 2.286 336 Y HA 0.066 4.616 4.550 0.000 0.000 0.293 336 Y C 2.544 178.013 175.900 -0.718 0.000 1.124 336 Y CA 0.915 58.632 58.100 -0.640 0.000 1.178 336 Y CB -0.235 38.002 38.460 -0.372 0.000 1.010 336 Y HN 0.335 nan 8.280 nan 0.000 0.536 337 A N -0.028 122.233 122.820 -0.931 0.000 1.829 337 A HA -0.228 4.092 4.320 0.000 0.000 0.216 337 A C 2.249 179.369 177.584 -0.774 0.000 1.207 337 A CA 2.403 53.627 52.037 -1.355 0.000 0.622 337 A CB -1.477 16.498 19.000 -1.709 0.000 0.846 337 A HN 0.291 nan 8.150 nan 0.000 0.447 338 V N 0.100 119.598 119.914 -0.694 0.000 2.439 338 V HA -0.260 3.860 4.120 0.000 0.000 0.253 338 V C 2.678 178.530 176.094 -0.404 0.000 1.074 338 V CA 2.182 64.189 62.300 -0.488 0.000 1.076 338 V CB -1.395 30.090 31.823 -0.565 0.000 0.664 338 V HN 0.707 nan 8.190 nan 0.000 0.461 339 G N -0.473 108.028 108.800 -0.499 0.000 2.403 339 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 339 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 339 G C 1.765 176.424 174.900 -0.402 0.000 1.154 339 G CA 1.098 45.963 45.100 -0.392 0.000 0.784 339 G HN 0.643 nan 8.290 nan 0.000 0.538 340 S N 0.482 115.825 115.700 -0.596 0.000 2.412 340 S HA 0.054 4.524 4.470 0.000 0.000 0.223 340 S C 1.528 175.989 174.600 -0.233 0.000 1.048 340 S CA 0.591 58.532 58.200 -0.432 0.000 0.954 340 S CB -0.274 62.550 63.200 -0.627 0.000 0.840 340 S HN 0.478 nan 8.310 nan 0.000 0.503 341 S N 2.560 118.142 115.700 -0.197 0.000 2.701 341 S HA 0.715 5.185 4.470 0.000 0.000 0.317 341 S C 0.207 174.756 174.600 -0.084 0.000 1.149 341 S CA -0.644 57.504 58.200 -0.087 0.000 1.052 341 S CB 0.039 63.244 63.200 0.009 0.000 1.257 341 S HN 0.626 nan 8.310 nan 0.000 0.532 342 A N 3.717 126.493 122.820 -0.073 0.000 2.386 342 A HA 0.266 4.586 4.320 0.000 0.000 0.246 342 A C 1.030 178.591 177.584 -0.039 0.000 1.089 342 A CA -0.396 51.603 52.037 -0.062 0.000 0.790 342 A CB 0.047 19.017 19.000 -0.050 0.000 1.042 342 A HN 0.831 nan 8.150 nan 0.000 0.497 343 D N 0.039 120.416 120.400 -0.037 0.000 2.084 343 D HA -0.052 4.588 4.640 0.000 0.000 0.231 343 D C 0.098 176.388 176.300 -0.016 0.000 1.023 343 D CA 0.932 54.919 54.000 -0.022 0.000 0.934 343 D CB -0.300 40.487 40.800 -0.023 0.000 1.205 343 D HN 0.346 nan 8.370 nan 0.000 0.485 344 L N -0.062 121.152 121.223 -0.016 0.000 2.626 344 L HA -0.105 4.235 4.340 0.000 0.000 0.619 344 L C -0.855 176.011 176.870 -0.007 0.000 1.001 344 L CA 0.113 54.946 54.840 -0.011 0.000 1.326 344 L CB -1.804 40.248 42.059 -0.011 0.000 1.890 344 L HN 0.532 nan 8.230 nan 0.000 0.909 345 A N 4.143 126.958 122.820 -0.008 0.000 2.566 345 A HA 0.592 4.912 4.320 0.000 0.000 0.297 345 A C -0.220 177.356 177.584 -0.013 0.000 1.059 345 A CA -0.426 51.607 52.037 -0.007 0.000 0.691 345 A CB 1.614 20.607 19.000 -0.011 0.000 1.282 345 A HN 0.635 nan 8.150 nan 0.000 0.401 346 Q N 0.579 120.375 119.800 -0.005 0.000 2.349 346 Q HA 0.174 4.514 4.340 0.000 0.000 0.287 346 Q C 0.046 176.011 176.000 -0.058 0.000 1.044 346 Q CA 0.431 56.229 55.803 -0.009 0.000 0.918 346 Q CB 0.535 29.276 28.738 0.005 0.000 1.242 346 Q HN 0.691 nan 8.270 nan 0.000 0.405 347 Q N 2.615 122.359 119.800 -0.094 0.000 2.477 347 Q HA 0.205 4.545 4.340 0.000 0.000 0.252 347 Q C -0.532 175.129 176.000 -0.565 0.000 0.869 347 Q CA 0.603 56.210 55.803 -0.326 0.000 0.969 347 Q CB 0.869 29.388 28.738 -0.365 0.000 1.144 347 Q HN 0.554 nan 8.270 nan 0.000 0.577 348 F N 0.357 120.309 119.950 0.003 0.000 2.577 348 F HA 0.520 5.047 4.527 0.000 0.000 0.318 348 F C 0.243 176.042 175.800 -0.003 0.000 1.065 348 F CA -1.076 56.925 58.000 0.001 0.000 0.929 348 F CB 1.793 40.792 39.000 -0.002 0.000 1.237 348 F HN 0.037 nan 8.300 nan 0.000 0.468 349 C N -0.881 118.527 119.300 0.180 0.000 3.340 349 C HA 0.883 5.343 4.460 0.000 0.000 0.333 349 C C -0.865 174.165 174.990 0.067 0.000 1.464 349 C CA -0.922 58.149 59.018 0.088 0.000 1.337 349 C CB 1.494 29.257 27.740 0.037 0.000 1.740 349 C HN 0.616 nan 8.230 nan 0.000 0.450 350 V N 1.833 121.766 119.914 0.032 0.000 2.572 350 V HA 0.635 4.755 4.120 0.000 0.000 0.274 350 V C 1.275 177.371 176.094 0.004 0.000 1.075 350 V CA 0.676 62.988 62.300 0.019 0.000 1.237 350 V CB -0.312 31.518 31.823 0.011 0.000 1.517 350 V HN 2.120 nan 8.190 nan 0.000 0.616 351 G N 2.083 110.884 108.800 0.002 0.000 2.212 351 G HA2 -0.274 3.686 3.960 0.000 0.000 0.266 351 G HA3 -0.274 3.686 3.960 0.000 0.000 0.266 351 G C -0.007 174.871 174.900 -0.036 0.000 0.978 351 G CA 0.525 45.618 45.100 -0.012 0.000 0.632 351 G HN 0.796 nan 8.290 nan 0.000 0.537 352 D N 0.659 121.035 120.400 -0.038 0.000 2.440 352 D HA 0.526 5.166 4.640 0.000 0.000 0.252 352 D C 0.088 176.345 176.300 -0.073 0.000 1.180 352 D CA -0.362 53.600 54.000 -0.063 0.000 0.894 352 D CB 0.298 41.073 40.800 -0.043 0.000 1.111 352 D HN 0.401 nan 8.370 nan 0.000 0.544 353 N N 1.763 120.381 118.700 -0.135 0.000 2.577 353 N HA 0.370 5.110 4.740 0.000 0.000 0.285 353 N C -1.190 174.210 175.510 -0.184 0.000 1.309 353 N CA -0.968 52.003 53.050 -0.131 0.000 0.798 353 N CB 1.162 39.587 38.487 -0.104 0.000 1.463 353 N HN 0.155 nan 8.380 nan 0.000 0.518 354 K N 1.114 121.457 120.400 -0.095 0.000 2.404 354 K HA 0.213 4.533 4.320 0.000 0.000 0.257 354 K C -1.187 175.453 176.600 0.068 0.000 1.026 354 K CA -0.358 55.898 56.287 -0.051 0.000 0.951 354 K CB -0.008 32.486 32.500 -0.008 0.000 1.203 354 K HN 0.655 nan 8.250 nan 0.000 0.446 355 Y N 2.920 123.217 120.300 -0.005 0.000 2.584 355 Y HA -0.097 4.453 4.550 0.000 0.000 0.351 355 Y C 2.057 177.954 175.900 -0.005 0.000 1.030 355 Y CA -0.412 57.684 58.100 -0.006 0.000 1.332 355 Y CB 1.079 39.536 38.460 -0.005 0.000 1.148 355 Y HN 0.687 nan 8.280 nan 0.000 0.528 356 T N 2.845 117.487 114.554 0.147 0.000 2.701 356 T HA -0.040 4.310 4.350 0.000 0.000 0.263 356 T C -1.260 173.474 174.700 0.056 0.000 1.040 356 T CA 0.139 62.285 62.100 0.076 0.000 1.147 356 T CB -0.921 67.975 68.868 0.047 0.000 0.865 356 T HN 0.281 nan 8.240 nan 0.000 0.426 357 P HA 0.215 nan 4.420 nan 0.000 0.248 357 P C -1.108 176.206 177.300 0.025 0.000 1.550 357 P CA 0.134 63.246 63.100 0.020 0.000 1.252 357 P CB -0.685 31.015 31.700 -0.001 0.000 1.869 365 T N -0.610 113.962 114.554 0.031 0.000 14.209 365 T HA -0.328 4.022 4.350 0.000 0.000 0.419 365 T C 1.148 175.880 174.700 0.053 0.000 1.441 365 T CA 2.121 64.242 62.100 0.034 0.000 2.331 365 T CB -1.152 67.735 68.868 0.031 0.000 2.756 365 T HN 0.306 nan 8.240 nan 0.000 0.215 366 T N 1.788 116.379 114.554 0.061 0.000 2.735 366 T HA 0.064 4.414 4.350 0.000 0.000 0.256 366 T C 1.699 176.484 174.700 0.140 0.000 1.042 366 T CA 1.335 63.480 62.100 0.075 0.000 1.147 366 T CB -0.484 68.409 68.868 0.041 0.000 0.865 366 T HN 0.568 nan 8.240 nan 0.000 0.421 367 N N 1.754 120.536 118.700 0.137 0.000 2.571 367 N HA 0.188 4.928 4.740 0.000 0.000 0.189 367 N C 0.298 176.046 175.510 0.397 0.000 1.154 367 N CA -0.045 53.139 53.050 0.223 0.000 0.907 367 N CB -0.292 38.274 38.487 0.131 0.000 0.977 367 N HN 0.431 nan 8.380 nan 0.000 0.449 368 A N 2.117 125.083 122.820 0.244 0.000 2.409 368 A HA 0.333 4.653 4.320 0.000 0.000 0.267 368 A C -2.038 175.545 177.584 -0.002 0.000 1.127 368 A CA -1.099 51.020 52.037 0.136 0.000 0.795 368 A CB 0.172 19.201 19.000 0.048 0.000 1.061 368 A HN 0.008 nan 8.150 nan 0.000 0.502 369 P HA 0.273 nan 4.420 nan 0.000 0.274 369 P C -2.545 174.247 177.300 -0.847 0.000 1.231 369 P CA -1.140 61.240 63.100 -1.200 0.000 0.790 369 P CB -0.384 30.567 31.700 -1.249 0.000 0.951 370 P HA -0.055 nan 4.420 nan 0.000 0.269 370 P C 0.693 177.761 177.300 -0.386 0.000 1.200 370 P CA 0.516 63.186 63.100 -0.717 0.000 0.779 370 P CB 0.219 31.251 31.700 -1.113 0.000 0.841 371 Q N 0.023 119.722 119.800 -0.167 0.000 2.376 371 Q HA 0.196 4.537 4.340 0.000 0.000 0.206 371 Q C 1.311 177.338 176.000 0.045 0.000 0.921 371 Q CA 0.903 56.674 55.803 -0.053 0.000 0.911 371 Q CB -0.014 28.699 28.738 -0.041 0.000 1.032 371 Q HN 0.606 nan 8.270 nan 0.000 0.510 372 G N 0.260 109.129 108.800 0.116 0.000 3.039 372 G HA2 0.414 4.374 3.960 0.000 0.000 0.159 372 G HA3 0.414 4.374 3.960 0.000 0.000 0.159 372 G C -0.428 174.728 174.900 0.426 0.000 1.284 372 G CA -0.805 44.416 45.100 0.202 0.000 0.996 372 G HN 0.019 nan 8.290 nan 0.000 0.592 373 R N 0.346 121.079 120.500 0.389 0.000 2.776 373 R HA 0.241 4.581 4.340 0.000 0.000 0.391 373 R C -0.925 175.742 176.300 0.613 0.000 1.116 373 R CA -0.305 56.069 56.100 0.457 0.000 1.056 373 R CB 0.758 31.192 30.300 0.223 0.000 1.369 373 R HN 0.462 nan 8.270 nan 0.000 0.590 374 D N 0.485 121.236 120.400 0.586 0.000 2.198 374 D HA 0.070 4.710 4.640 0.000 0.000 0.245 374 D C 1.309 177.753 176.300 0.240 0.000 1.079 374 D CA -0.274 53.939 54.000 0.354 0.000 0.854 374 D CB 2.044 42.960 40.800 0.194 0.000 1.148 374 D HN -0.156 nan 8.370 nan 0.000 0.456 375 V N 3.688 123.457 119.914 -0.243 0.000 2.282 375 V HA -0.260 3.860 4.120 0.000 0.000 0.249 375 V C 2.405 178.355 176.094 -0.241 0.000 1.057 375 V CA 1.506 63.370 62.300 -0.726 0.000 1.032 375 V CB -0.580 30.750 31.823 -0.821 0.000 0.645 375 V HN 0.587 nan 8.190 nan 0.000 0.447 376 V N -0.418 119.435 119.914 -0.102 0.000 2.270 376 V HA -0.269 3.851 4.120 0.000 0.000 0.245 376 V C 2.379 178.503 176.094 0.050 0.000 1.043 376 V CA 2.100 64.386 62.300 -0.023 0.000 1.014 376 V CB -0.843 30.969 31.823 -0.017 0.000 0.645 376 V HN 0.539 nan 8.190 nan 0.000 0.447 377 E N -0.852 119.387 120.200 0.065 0.000 2.086 377 E HA -0.284 4.066 4.350 0.000 0.000 0.200 377 E C 2.026 178.668 176.600 0.071 0.000 1.012 377 E CA 2.280 58.700 56.400 0.033 0.000 0.812 377 E CB -0.219 29.464 29.700 -0.029 0.000 0.743 377 E HN 0.738 nan 8.360 nan 0.000 0.453 378 W N 0.513 121.887 121.300 0.123 0.000 2.443 378 W HA -0.010 4.650 4.660 0.000 0.000 0.296 378 W C 2.149 178.853 176.519 0.309 0.000 1.202 378 W CA 0.291 57.788 57.345 0.254 0.000 1.312 378 W CB -0.310 29.335 29.460 0.308 0.000 1.120 378 W HN 0.063 nan 8.180 nan 0.000 0.536 379 L N -0.158 121.269 121.223 0.340 0.000 2.012 379 L HA -0.182 4.158 4.340 0.000 0.000 0.210 379 L C 2.632 179.679 176.870 0.296 0.000 1.073 379 L CA 1.682 56.686 54.840 0.273 0.000 0.748 379 L CB -1.301 40.813 42.059 0.092 0.000 0.891 379 L HN 0.144 nan 8.230 nan 0.000 0.431 380 G N -1.106 107.822 108.800 0.213 0.000 2.421 380 G HA2 -0.343 3.617 3.960 0.000 0.000 0.216 380 G HA3 -0.343 3.617 3.960 0.000 0.000 0.216 380 G C 1.254 176.269 174.900 0.191 0.000 1.171 380 G CA 0.625 45.819 45.100 0.157 0.000 0.775 380 G HN 0.557 nan 8.290 nan 0.000 0.543 381 W N 0.501 121.844 121.300 0.072 0.000 2.350 381 W HA -0.030 4.630 4.660 0.000 0.000 0.289 381 W C 1.972 178.600 176.519 0.182 0.000 1.215 381 W CA 1.215 58.596 57.345 0.060 0.000 1.236 381 W CB -0.280 29.142 29.460 -0.063 0.000 1.130 381 W HN 0.112 nan 8.180 nan 0.000 0.541 382 F N 1.475 121.515 119.950 0.150 0.000 2.163 382 F HA -0.103 4.424 4.527 0.000 0.000 0.297 382 F C 2.400 178.135 175.800 -0.108 0.000 1.094 382 F CA 2.071 60.065 58.000 -0.010 0.000 1.290 382 F CB -0.723 38.434 39.000 0.262 0.000 1.017 382 F HN -0.210 nan 8.300 nan 0.000 0.483 383 E N 0.321 120.507 120.200 -0.024 0.000 2.065 383 E HA -0.281 4.069 4.350 0.000 0.000 0.201 383 E C 1.971 178.441 176.600 -0.217 0.000 1.016 383 E CA 1.730 58.056 56.400 -0.123 0.000 0.818 383 E CB -0.736 28.951 29.700 -0.021 0.000 0.749 383 E HN 0.421 nan 8.360 nan 0.000 0.453 384 D N 0.348 120.627 120.400 -0.202 0.000 2.191 384 D HA -0.184 4.456 4.640 0.000 0.000 0.195 384 D C 1.576 177.671 176.300 -0.342 0.000 1.003 384 D CA 1.222 55.077 54.000 -0.242 0.000 0.867 384 D CB -0.075 40.579 40.800 -0.243 0.000 0.926 384 D HN 0.078 nan 8.370 nan 0.000 0.450 385 Q N -0.259 119.232 119.800 -0.515 0.000 2.247 385 Q HA 0.127 4.467 4.340 0.000 0.000 0.205 385 Q C -0.501 175.241 176.000 -0.430 0.000 0.896 385 Q CA 0.022 55.511 55.803 -0.524 0.000 0.950 385 Q CB -0.378 27.901 28.738 -0.765 0.000 1.054 385 Q HN 0.281 nan 8.270 nan 0.000 0.482 386 N N -0.157 118.316 118.700 -0.378 0.000 2.882 386 N HA -0.217 4.523 4.740 0.000 0.000 0.249 386 N C -0.867 174.405 175.510 -0.397 0.000 1.079 386 N CA 0.522 53.391 53.050 -0.301 0.000 0.800 386 N CB -0.706 37.658 38.487 -0.205 0.000 1.124 386 N HN 0.252 nan 8.380 nan 0.000 0.557 387 R N -1.331 118.743 120.500 -0.711 0.000 3.722 387 R HA -0.234 4.106 4.340 0.000 0.000 0.284 387 R C -0.893 174.987 176.300 -0.700 0.000 1.165 387 R CA 1.317 56.788 56.100 -1.049 0.000 0.779 387 R CB -1.487 28.609 30.300 -0.340 0.000 1.179 387 R HN 0.468 nan 8.270 nan 0.000 0.491 388 K N 0.729 120.794 120.400 -0.558 0.000 2.378 388 K HA 0.361 4.681 4.320 0.000 0.000 0.252 388 K C -2.398 174.217 176.600 0.026 0.000 0.931 388 K CA -2.054 54.170 56.287 -0.105 0.000 0.794 388 K CB 2.286 34.747 32.500 -0.065 0.000 1.181 388 K HN -0.202 nan 8.250 nan 0.000 0.425 389 P HA -0.074 nan 4.420 nan 0.000 0.264 389 P C -0.099 177.289 177.300 0.147 0.000 1.193 389 P CA 0.000 63.281 63.100 0.302 0.000 0.763 389 P CB 0.239 32.105 31.700 0.277 0.000 0.810 390 T N 0.959 115.598 114.554 0.142 0.000 2.898 390 T HA 0.159 4.509 4.350 0.000 0.000 0.301 390 T C -1.228 173.522 174.700 0.082 0.000 1.049 390 T CA -1.419 60.742 62.100 0.102 0.000 1.095 390 T CB 0.150 69.133 68.868 0.193 0.000 0.976 390 T HN 0.289 nan 8.240 nan 0.000 0.539 391 P HA -0.084 nan 4.420 nan 0.000 0.222 391 P C 0.920 178.268 177.300 0.080 0.000 1.147 391 P CA 1.122 64.268 63.100 0.076 0.000 0.790 391 P CB 0.110 31.851 31.700 0.069 0.000 0.780 392 D N 0.869 121.324 120.400 0.092 0.000 2.097 392 D HA -0.156 4.485 4.640 0.000 0.000 0.197 392 D C 2.166 178.506 176.300 0.067 0.000 0.984 392 D CA 1.393 55.464 54.000 0.118 0.000 0.826 392 D CB -0.742 40.172 40.800 0.190 0.000 0.973 392 D HN 0.120 nan 8.370 nan 0.000 0.460 393 M N -1.400 118.089 119.600 -0.185 0.000 2.319 393 M HA -0.001 4.479 4.480 0.000 0.000 0.265 393 M C 1.902 178.160 176.300 -0.070 0.000 1.068 393 M CA 1.006 56.035 55.300 -0.451 0.000 1.118 393 M CB -0.292 31.655 32.600 -1.088 0.000 1.395 393 M HN -0.027 nan 8.290 nan 0.000 0.435 394 M N 1.200 120.806 119.600 0.011 0.000 2.254 394 M HA -0.096 4.384 4.480 0.000 0.000 0.265 394 M C 2.196 178.537 176.300 0.068 0.000 1.066 394 M CA 1.783 57.130 55.300 0.078 0.000 1.123 394 M CB -0.420 32.255 32.600 0.124 0.000 1.388 394 M HN 0.423 nan 8.290 nan 0.000 0.425 395 Q N -1.334 118.515 119.800 0.082 0.000 2.172 395 Q HA -0.163 4.178 4.340 0.000 0.000 0.200 395 Q C 1.925 177.973 176.000 0.079 0.000 0.964 395 Q CA 1.642 57.493 55.803 0.081 0.000 0.855 395 Q CB -0.620 28.175 28.738 0.096 0.000 0.918 395 Q HN 0.666 nan 8.270 nan 0.000 0.444 396 Y N -0.205 120.099 120.300 0.005 0.000 2.181 396 Y HA -0.146 4.405 4.550 0.000 0.000 0.288 396 Y C 1.948 177.793 175.900 -0.092 0.000 1.146 396 Y CA 1.747 59.857 58.100 0.016 0.000 1.164 396 Y CB -0.337 38.222 38.460 0.164 0.000 0.982 396 Y HN 0.195 nan 8.280 nan 0.000 0.515 397 A N 0.441 123.175 122.820 -0.144 0.000 1.930 397 A HA -0.181 4.139 4.320 0.000 0.000 0.217 397 A C 2.277 179.661 177.584 -0.334 0.000 1.175 397 A CA 1.744 53.497 52.037 -0.473 0.000 0.627 397 A CB -0.719 17.642 19.000 -1.065 0.000 0.815 397 A HN 0.517 nan 8.150 nan 0.000 0.443 398 K N -0.362 119.953 120.400 -0.142 0.000 2.032 398 K HA -0.159 4.161 4.320 0.000 0.000 0.209 398 K C 2.275 178.824 176.600 -0.086 0.000 1.048 398 K CA 1.448 57.715 56.287 -0.033 0.000 0.927 398 K CB -0.216 32.298 32.500 0.023 0.000 0.712 398 K HN 0.403 nan 8.250 nan 0.000 0.441 399 R N -0.288 120.132 120.500 -0.134 0.000 2.127 399 R HA -0.112 4.228 4.340 0.000 0.000 0.238 399 R C 2.232 178.415 176.300 -0.195 0.000 1.134 399 R CA 1.232 57.243 56.100 -0.148 0.000 0.975 399 R CB -0.211 29.997 30.300 -0.154 0.000 0.865 399 R HN 0.265 nan 8.270 nan 0.000 0.447 400 A N 0.321 122.966 122.820 -0.291 0.000 2.016 400 A HA -0.062 4.258 4.320 0.000 0.000 0.217 400 A C 2.104 179.590 177.584 -0.163 0.000 1.162 400 A CA 1.318 53.189 52.037 -0.276 0.000 0.662 400 A CB -0.006 18.758 19.000 -0.394 0.000 0.812 400 A HN 0.251 nan 8.150 nan 0.000 0.450 401 V N -2.464 117.382 119.914 -0.113 0.000 3.212 401 V HA 0.223 4.343 4.120 0.000 0.000 0.244 401 V C 1.320 177.398 176.094 -0.027 0.000 1.151 401 V CA 0.407 62.683 62.300 -0.041 0.000 1.119 401 V CB -1.312 30.534 31.823 0.039 0.000 0.838 401 V HN 0.579 nan 8.190 nan 0.000 0.470 402 M N 2.231 121.813 119.600 -0.029 0.000 2.252 402 M HA 0.277 4.757 4.480 0.000 0.000 0.321 402 M C 1.085 177.364 176.300 -0.034 0.000 1.070 402 M CA 1.339 56.626 55.300 -0.023 0.000 1.143 402 M CB 0.495 33.083 32.600 -0.021 0.000 1.498 402 M HN 1.050 nan 8.290 nan 0.000 0.445 403 S N 0.533 116.217 115.700 -0.027 0.000 3.084 403 S HA -0.148 4.322 4.470 0.000 0.000 0.277 403 S C -0.312 174.269 174.600 -0.032 0.000 1.295 403 S CA 0.946 59.129 58.200 -0.029 0.000 1.170 403 S CB -2.408 60.771 63.200 -0.035 0.000 1.412 403 S HN 0.801 nan 8.310 nan 0.000 0.669 404 L N 1.020 122.225 121.223 -0.031 0.000 2.436 404 L HA 0.685 5.025 4.340 0.000 0.000 0.265 404 L C 0.615 177.473 176.870 -0.020 0.000 1.168 404 L CA -0.057 54.766 54.840 -0.028 0.000 0.815 404 L CB 0.935 42.978 42.059 -0.027 0.000 1.109 404 L HN 0.459 nan 8.230 nan 0.000 0.462 405 Q N -0.429 119.360 119.800 -0.018 0.000 2.511 405 Q HA 0.528 4.868 4.340 0.000 0.000 0.289 405 Q C -0.077 175.918 176.000 -0.010 0.000 1.021 405 Q CA 0.077 55.873 55.803 -0.013 0.000 0.785 405 Q CB 2.197 30.928 28.738 -0.012 0.000 1.472 405 Q HN 0.725 nan 8.270 nan 0.000 0.411 406 G N 0.896 109.693 108.800 -0.005 0.000 2.171 406 G HA2 -0.219 3.741 3.960 0.000 0.000 0.238 406 G HA3 -0.219 3.741 3.960 0.000 0.000 0.238 406 G C -0.578 174.323 174.900 0.002 0.000 1.039 406 G CA -0.042 45.057 45.100 -0.002 0.000 0.759 406 G HN 0.348 nan 8.290 nan 0.000 0.501 407 L N 0.921 122.146 121.223 0.003 0.000 2.361 407 L HA 0.346 4.686 4.340 0.000 0.000 0.278 407 L C 1.444 178.323 176.870 0.015 0.000 1.113 407 L CA -0.610 54.235 54.840 0.009 0.000 0.849 407 L CB 0.435 42.499 42.059 0.009 0.000 1.155 407 L HN 0.220 nan 8.230 nan 0.000 0.452 408 R N 2.321 122.833 120.500 0.020 0.000 2.641 408 R HA 0.125 4.465 4.340 0.000 0.000 0.269 408 R C 0.129 176.448 176.300 0.032 0.000 1.074 408 R CA -0.591 55.524 56.100 0.025 0.000 1.133 408 R CB 0.749 31.066 30.300 0.028 0.000 1.029 408 R HN 0.545 nan 8.270 nan 0.000 0.488 409 E N 2.059 122.277 120.200 0.030 0.000 2.360 409 E HA -0.079 4.271 4.350 0.000 0.000 0.269 409 E C -0.262 176.366 176.600 0.047 0.000 1.022 409 E CA 0.007 56.427 56.400 0.033 0.000 0.887 409 E CB 0.404 30.119 29.700 0.026 0.000 0.990 409 E HN 0.364 nan 8.360 nan 0.000 0.426 410 K N 1.106 121.540 120.400 0.058 0.000 3.339 410 K HA -0.118 4.202 4.320 0.000 0.000 0.299 410 K C -0.380 176.279 176.600 0.098 0.000 1.270 410 K CA 1.139 57.472 56.287 0.077 0.000 0.875 410 K CB -2.393 30.147 32.500 0.068 0.000 1.298 410 K HN 0.802 nan 8.250 nan 0.000 0.485 411 T N -1.630 112.982 114.554 0.096 0.000 2.934 411 T HA 0.544 4.894 4.350 0.000 0.000 0.283 411 T C 1.669 176.447 174.700 0.131 0.000 1.005 411 T CA -0.427 61.733 62.100 0.100 0.000 1.041 411 T CB 1.393 70.301 68.868 0.066 0.000 1.042 411 T HN 0.169 nan 8.240 nan 0.000 0.505 412 I N -0.412 120.222 120.570 0.107 0.000 2.756 412 I HA 0.232 4.402 4.170 0.000 0.000 0.262 412 I C 2.040 178.211 176.117 0.090 0.000 1.225 412 I CA 0.972 62.323 61.300 0.085 0.000 1.472 412 I CB -0.910 37.031 38.000 -0.099 0.000 1.094 412 I HN 0.728 nan 8.210 nan 0.000 0.454 413 G N 1.038 109.872 108.800 0.057 0.000 2.414 413 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 413 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 413 G C 1.692 176.633 174.900 0.069 0.000 1.188 413 G CA 0.804 45.930 45.100 0.044 0.000 0.783 413 G HN 0.471 nan 8.290 nan 0.000 0.537 414 K N -0.678 119.765 120.400 0.073 0.000 2.147 414 K HA -0.139 4.181 4.320 0.000 0.000 0.205 414 K C 2.138 178.773 176.600 0.058 0.000 1.049 414 K CA 1.104 57.422 56.287 0.053 0.000 0.936 414 K CB -0.316 32.211 32.500 0.045 0.000 0.722 414 K HN 0.406 nan 8.250 nan 0.000 0.446 415 Y N 0.540 120.848 120.300 0.013 0.000 2.181 415 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 415 Y C 1.913 177.814 175.900 0.002 0.000 1.146 415 Y CA 1.642 59.748 58.100 0.011 0.000 1.164 415 Y CB -0.349 38.164 38.460 0.088 0.000 0.982 415 Y HN 0.109 nan 8.280 nan 0.000 0.515 416 A N 0.255 123.179 122.820 0.173 0.000 1.929 416 A HA -0.141 4.179 4.320 0.000 0.000 0.216 416 A C 2.280 179.912 177.584 0.080 0.000 1.176 416 A CA 1.701 53.844 52.037 0.176 0.000 0.628 416 A CB -0.676 18.463 19.000 0.232 0.000 0.816 416 A HN 0.519 nan 8.150 nan 0.000 0.444 417 K N -0.458 119.958 120.400 0.027 0.000 2.025 417 K HA -0.097 4.223 4.320 0.000 0.000 0.207 417 K C 2.307 178.874 176.600 -0.056 0.000 1.049 417 K CA 1.440 57.735 56.287 0.013 0.000 0.933 417 K CB -0.251 32.250 32.500 0.002 0.000 0.714 417 K HN 0.371 nan 8.250 nan 0.000 0.438 418 S N 0.421 116.045 115.700 -0.126 0.000 2.399 418 S HA -0.187 4.284 4.470 0.000 0.000 0.231 418 S C 1.817 176.255 174.600 -0.270 0.000 1.022 418 S CA 1.796 59.892 58.200 -0.174 0.000 0.983 418 S CB -0.196 62.896 63.200 -0.181 0.000 0.803 418 S HN 0.467 nan 8.310 nan 0.000 0.480 419 E N -0.874 119.061 120.200 -0.442 0.000 2.190 419 E HA 0.117 4.467 4.350 0.000 0.000 0.191 419 E C 1.226 177.465 176.600 -0.603 0.000 0.978 419 E CA 0.990 57.002 56.400 -0.646 0.000 0.839 419 E CB -0.108 28.966 29.700 -1.042 0.000 0.787 419 E HN 0.692 nan 8.360 nan 0.000 0.473 420 F N -0.595 119.301 119.950 -0.090 0.000 2.557 420 F HA 0.216 4.743 4.527 0.000 0.000 0.278 420 F C 0.664 176.440 175.800 -0.039 0.000 1.051 420 F CA -0.469 57.505 58.000 -0.043 0.000 1.357 420 F CB 0.428 39.412 39.000 -0.028 0.000 1.104 420 F HN -0.157 nan 8.300 nan 0.000 0.654 421 D N 2.320 122.792 120.400 0.120 0.000 2.416 421 D HA 0.055 4.695 4.640 0.000 0.000 0.240 421 D C 0.179 176.489 176.300 0.017 0.000 1.250 421 D CA 0.061 54.094 54.000 0.054 0.000 0.967 421 D CB 0.221 41.037 40.800 0.027 0.000 1.059 421 D HN -0.196 nan 8.370 nan 0.000 0.512 422 K N 0.000 120.414 120.400 0.023 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.289 56.287 0.004 0.000 0.838 422 K CB 0.000 32.509 32.500 0.016 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543