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 1wdr_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDSNMLLNYV PVYVMLPLGV VNVDNVFEDP DGLKEQLLQL RAAGVDGVMV DATA SEQUENCE DVWWGIIELK GPKQYDWRAY RSLLQLVQEC GLTLQAIMSF HQCGGNVGDI DATA SEQUENCE VNIPIPQWVL DIGESNHDIF YTNRSGTRNK EYLTVGVDNE PIFHGRTAIE DATA SEQUENCE IYSDYMKSFR ENMSDFLESG LIIDIEVGLG PAGELRYPSY PQSQGWEFPG DATA SEQUENCE IGEFQCYDKY LKADFKAAVA RAGHPEWELP DDAGKYNDVP ESTGFFKSNG DATA SEQUENCE TYVTEKGKFF LTWYSNKLLN HGDQILDEAN KAFLGXKVKL AIKVSGIHWW DATA SEQUENCE YKVENHAAEL TAGYYNLNDR DGYRPIARML SRHHAILNFS CLEMRDSEQP DATA SEQUENCE SDAKSGPQEL VQQVLSGGWR EDIRVAGENA LPRYDATAYN QIILNARPQG DATA SEQUENCE VNNNGPPKLS MFGVTYLRLS DDLLQKSNFN IFKKFVLKMH ADQDYCANPQ DATA SEQUENCE KYNHAITPLK PSAPKIPIEV LLEATKPTLP FPWLPETDMK VDG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.584 174.600 -0.026 0.000 1.055 3 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 3 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 4 D N 2.075 122.460 120.400 -0.026 0.000 2.242 4 D HA -0.168 4.473 4.640 0.002 0.000 0.193 4 D C 2.206 178.489 176.300 -0.029 0.000 1.005 4 D CA 2.306 56.290 54.000 -0.027 0.000 0.856 4 D CB -0.421 40.363 40.800 -0.028 0.000 1.001 4 D HN 0.678 nan 8.370 nan 0.000 0.452 5 S N 0.499 116.181 115.700 -0.030 0.000 2.402 5 S HA -0.119 4.352 4.470 0.002 0.000 0.229 5 S C 1.650 176.235 174.600 -0.026 0.000 1.021 5 S CA 0.962 59.143 58.200 -0.031 0.000 0.974 5 S CB -0.135 63.046 63.200 -0.032 0.000 0.800 5 S HN 0.108 nan 8.310 nan 0.000 0.484 6 N N 1.323 120.008 118.700 -0.025 0.000 2.244 6 N HA 0.082 4.823 4.740 0.002 0.000 0.183 6 N C 1.694 177.189 175.510 -0.024 0.000 1.016 6 N CA 1.259 54.295 53.050 -0.023 0.000 0.866 6 N CB -0.433 38.039 38.487 -0.025 0.000 0.980 6 N HN 0.389 nan 8.380 nan 0.000 0.430 7 M N 0.189 119.774 119.600 -0.026 0.000 2.159 7 M HA -0.069 4.413 4.480 0.002 0.000 0.263 7 M C 1.940 178.231 176.300 -0.014 0.000 1.063 7 M CA 0.774 56.058 55.300 -0.026 0.000 1.110 7 M CB -1.033 31.549 32.600 -0.030 0.000 1.374 7 M HN 0.092 nan 8.290 nan 0.000 0.411 8 L N 0.566 121.780 121.223 -0.014 0.000 2.131 8 L HA -0.088 4.253 4.340 0.002 0.000 0.210 8 L C 2.073 178.947 176.870 0.007 0.000 1.092 8 L CA 1.454 56.287 54.840 -0.012 0.000 0.759 8 L CB -0.756 41.272 42.059 -0.051 0.000 0.903 8 L HN 0.226 nan 8.230 nan 0.000 0.435 9 L N -0.554 120.674 121.223 0.008 0.000 2.456 9 L HA -0.139 4.202 4.340 0.002 0.000 0.224 9 L C 1.694 178.581 176.870 0.029 0.000 1.148 9 L CA 0.612 55.470 54.840 0.030 0.000 0.825 9 L CB -0.534 41.532 42.059 0.011 0.000 0.937 9 L HN 0.393 nan 8.230 nan 0.000 0.450 10 N N -1.236 117.466 118.700 0.005 0.000 2.336 10 N HA -0.059 4.682 4.740 0.002 0.000 0.189 10 N C 0.180 175.676 175.510 -0.023 0.000 1.113 10 N CA -0.043 52.996 53.050 -0.018 0.000 0.858 10 N CB 0.379 38.838 38.487 -0.047 0.000 0.970 10 N HN 0.184 nan 8.380 nan 0.000 0.471 11 Y N 1.991 122.161 120.300 -0.218 0.000 2.620 11 Y HA 0.008 4.559 4.550 0.002 0.000 0.330 11 Y C -0.097 175.557 175.900 -0.409 0.000 1.186 11 Y CA 0.187 58.057 58.100 -0.383 0.000 1.467 11 Y CB 0.523 38.562 38.460 -0.702 0.000 1.262 11 Y HN -0.290 nan 8.280 nan 0.000 0.550 12 V N 9.263 129.002 119.914 -0.291 0.000 2.378 12 V HA 0.335 4.456 4.120 0.002 0.000 0.288 12 V C -2.147 173.757 176.094 -0.317 0.000 1.016 12 V CA -2.046 60.130 62.300 -0.207 0.000 0.840 12 V CB 1.363 33.122 31.823 -0.106 0.000 0.994 12 V HN 0.698 nan 8.190 nan 0.000 0.431 13 P HA 0.263 nan 4.420 nan 0.000 0.274 13 P C -0.856 176.242 177.300 -0.338 0.000 1.231 13 P CA -0.095 62.861 63.100 -0.241 0.000 0.790 13 P CB 1.441 33.059 31.700 -0.137 0.000 0.951 14 V N 3.355 122.991 119.914 -0.465 0.000 2.487 14 V HA 0.363 4.484 4.120 0.002 0.000 0.298 14 V C -0.527 175.290 176.094 -0.461 0.000 1.028 14 V CA -0.390 61.685 62.300 -0.375 0.000 0.860 14 V CB 0.904 32.467 31.823 -0.434 0.000 0.991 14 V HN 0.417 nan 8.190 nan 0.000 0.427 15 Y N 2.677 123.090 120.300 0.189 0.000 2.549 15 Y HA 0.781 5.332 4.550 0.002 0.000 0.339 15 Y C -0.068 176.000 175.900 0.280 0.000 1.053 15 Y CA -1.164 57.059 58.100 0.206 0.000 1.105 15 Y CB 2.105 40.668 38.460 0.171 0.000 1.258 15 Y HN 0.321 nan 8.280 nan 0.000 0.478 16 V N 3.246 123.401 119.914 0.402 0.000 2.531 16 V HA 0.325 4.446 4.120 0.002 0.000 0.301 16 V C -0.247 176.007 176.094 0.266 0.000 1.034 16 V CA -1.149 61.373 62.300 0.370 0.000 0.865 16 V CB 1.658 33.668 31.823 0.312 0.000 0.995 16 V HN 0.742 nan 8.190 nan 0.000 0.424 17 M N 5.006 124.741 119.600 0.225 0.000 2.239 17 M HA 0.294 4.775 4.480 0.002 0.000 0.348 17 M C -0.209 176.169 176.300 0.129 0.000 1.239 17 M CA 0.292 55.679 55.300 0.144 0.000 1.114 17 M CB 0.268 32.926 32.600 0.098 0.000 1.641 17 M HN 0.433 nan 8.290 nan 0.000 0.453 18 L N 3.823 125.110 121.223 0.106 0.000 2.466 18 L HA 0.303 4.644 4.340 0.002 0.000 0.257 18 L C -2.018 174.915 176.870 0.104 0.000 1.189 18 L CA -1.996 52.903 54.840 0.098 0.000 0.813 18 L CB -0.102 42.005 42.059 0.079 0.000 1.118 18 L HN 0.351 nan 8.230 nan 0.000 0.471 19 P HA 0.076 nan 4.420 nan 0.000 0.268 19 P C -0.655 176.728 177.300 0.139 0.000 1.205 19 P CA -0.165 62.998 63.100 0.104 0.000 0.771 19 P CB 0.377 32.130 31.700 0.088 0.000 0.858 20 L N 2.192 123.509 121.223 0.156 0.000 2.490 20 L HA 0.221 4.562 4.340 0.002 0.000 0.274 20 L C 1.705 178.673 176.870 0.163 0.000 1.201 20 L CA 0.809 55.781 54.840 0.220 0.000 0.869 20 L CB -0.706 41.470 42.059 0.195 0.000 1.123 20 L HN 0.798 nan 8.230 nan 0.000 0.484 21 G N 1.924 110.849 108.800 0.207 0.000 2.143 21 G HA2 -0.258 3.704 3.960 0.002 0.000 0.249 21 G HA3 -0.258 3.704 3.960 0.002 0.000 0.249 21 G C 0.728 175.701 174.900 0.120 0.000 0.981 21 G CA 0.198 45.369 45.100 0.119 0.000 0.665 21 G HN 0.465 nan 8.290 nan 0.000 0.528 22 V N -0.506 119.488 119.914 0.133 0.000 2.324 22 V HA -0.138 3.983 4.120 0.002 0.000 0.250 22 V C 1.797 177.948 176.094 0.095 0.000 1.060 22 V CA 2.133 64.501 62.300 0.113 0.000 1.042 22 V CB -0.109 31.743 31.823 0.049 0.000 0.650 22 V HN 0.410 nan 8.190 nan 0.000 0.450 23 V N 2.071 121.977 119.914 -0.014 0.000 2.370 23 V HA 0.326 4.447 4.120 0.002 0.000 0.279 23 V C 0.143 176.284 176.094 0.078 0.000 1.029 23 V CA -0.912 61.366 62.300 -0.037 0.000 0.870 23 V CB 1.368 32.977 31.823 -0.356 0.000 0.984 23 V HN 0.710 nan 8.190 nan 0.000 0.451 24 N N 4.551 123.297 118.700 0.077 0.000 2.364 24 N HA 0.174 4.915 4.740 0.002 0.000 0.264 24 N C 0.776 176.311 175.510 0.041 0.000 1.263 24 N CA -0.576 52.504 53.050 0.049 0.000 0.959 24 N CB 0.687 39.197 38.487 0.039 0.000 1.204 24 N HN 0.140 nan 8.380 nan 0.000 0.550 25 V N -0.421 119.490 119.914 -0.004 0.000 2.720 25 V HA -0.135 3.986 4.120 0.002 0.000 0.256 25 V C 0.595 176.700 176.094 0.018 0.000 1.082 25 V CA 1.645 63.934 62.300 -0.018 0.000 1.101 25 V CB -0.821 30.967 31.823 -0.058 0.000 0.693 25 V HN 0.628 nan 8.190 nan 0.000 0.479 26 D N -0.100 120.318 120.400 0.030 0.000 2.328 26 D HA 0.045 4.686 4.640 0.002 0.000 0.226 26 D C 0.808 177.148 176.300 0.067 0.000 1.066 26 D CA 0.084 54.109 54.000 0.041 0.000 0.861 26 D CB -0.288 40.531 40.800 0.031 0.000 0.912 26 D HN 0.358 nan 8.370 nan 0.000 0.521 27 N N 0.302 119.057 118.700 0.093 0.000 2.756 27 N HA -0.171 4.571 4.740 0.002 0.000 0.248 27 N C -1.385 174.193 175.510 0.115 0.000 1.062 27 N CA 0.212 53.339 53.050 0.129 0.000 0.696 27 N CB -1.280 37.288 38.487 0.135 0.000 0.946 27 N HN -0.038 nan 8.380 nan 0.000 0.548 28 V N 1.942 121.917 119.914 0.102 0.000 2.540 28 V HA 0.422 4.543 4.120 0.002 0.000 0.302 28 V C 0.124 176.315 176.094 0.161 0.000 1.035 28 V CA -0.943 61.425 62.300 0.113 0.000 0.873 28 V CB 1.491 33.360 31.823 0.077 0.000 0.992 28 V HN 0.206 nan 8.190 nan 0.000 0.428 29 F N 3.952 123.892 119.950 -0.017 0.000 2.509 29 F HA 0.351 4.879 4.527 0.002 0.000 0.350 29 F C 1.192 176.983 175.800 -0.016 0.000 1.220 29 F CA -0.547 57.430 58.000 -0.038 0.000 1.151 29 F CB 0.270 39.243 39.000 -0.045 0.000 1.379 29 F HN 0.727 nan 8.300 nan 0.000 0.610 30 E N 1.886 122.172 120.200 0.144 0.000 2.107 30 E HA -0.159 4.192 4.350 0.002 0.000 0.191 30 E C -0.038 176.481 176.600 -0.136 0.000 0.982 30 E CA 1.017 57.413 56.400 -0.008 0.000 0.809 30 E CB 0.233 29.950 29.700 0.029 0.000 0.756 30 E HN 0.493 nan 8.360 nan 0.000 0.459 31 D N -0.997 119.291 120.400 -0.186 0.000 2.552 31 D HA 0.091 4.732 4.640 0.002 0.000 0.285 31 D C -2.051 174.038 176.300 -0.351 0.000 1.206 31 D CA -1.898 51.974 54.000 -0.212 0.000 0.826 31 D CB 0.891 41.648 40.800 -0.070 0.000 1.179 31 D HN -0.124 nan 8.370 nan 0.000 0.508 32 P HA -0.065 nan 4.420 nan 0.000 0.218 32 P C 0.787 177.960 177.300 -0.212 0.000 1.149 32 P CA 0.778 63.464 63.100 -0.690 0.000 0.817 32 P CB 0.652 31.859 31.700 -0.823 0.000 0.785 33 D N -0.083 120.216 120.400 -0.168 0.000 2.117 33 D HA -0.083 4.558 4.640 0.002 0.000 0.198 33 D C 2.333 178.605 176.300 -0.047 0.000 0.982 33 D CA 1.693 55.645 54.000 -0.081 0.000 0.828 33 D CB -1.097 39.660 40.800 -0.072 0.000 0.967 33 D HN 0.178 nan 8.370 nan 0.000 0.464 34 G N 0.742 109.510 108.800 -0.052 0.000 2.408 34 G HA2 -0.196 3.766 3.960 0.002 0.000 0.217 34 G HA3 -0.196 3.766 3.960 0.002 0.000 0.217 34 G C 1.605 176.506 174.900 0.001 0.000 1.150 34 G CA 0.401 45.486 45.100 -0.026 0.000 0.776 34 G HN 0.228 nan 8.290 nan 0.000 0.542 35 L N 0.775 122.017 121.223 0.031 0.000 2.093 35 L HA 0.131 4.472 4.340 0.002 0.000 0.208 35 L C 2.652 179.564 176.870 0.070 0.000 1.085 35 L CA 2.248 57.138 54.840 0.084 0.000 0.755 35 L CB -0.457 41.724 42.059 0.204 0.000 0.904 35 L HN 0.253 nan 8.230 nan 0.000 0.435 36 K N -0.289 120.146 120.400 0.059 0.000 2.044 36 K HA -0.305 4.016 4.320 0.002 0.000 0.210 36 K C 2.133 178.749 176.600 0.027 0.000 1.049 36 K CA 2.108 58.425 56.287 0.050 0.000 0.927 36 K CB -0.241 32.280 32.500 0.034 0.000 0.713 36 K HN 0.544 nan 8.250 nan 0.000 0.443 37 E N 0.262 120.466 120.200 0.007 0.000 2.110 37 E HA -0.233 4.118 4.350 0.002 0.000 0.193 37 E C 2.042 178.631 176.600 -0.018 0.000 0.988 37 E CA 1.415 57.810 56.400 -0.007 0.000 0.804 37 E CB 0.091 29.778 29.700 -0.021 0.000 0.745 37 E HN 0.433 nan 8.360 nan 0.000 0.458 38 Q N 0.096 119.884 119.800 -0.020 0.000 2.079 38 Q HA -0.124 4.217 4.340 0.002 0.000 0.200 38 Q C 2.450 178.443 176.000 -0.011 0.000 0.974 38 Q CA 1.302 57.077 55.803 -0.047 0.000 0.840 38 Q CB -0.054 28.662 28.738 -0.037 0.000 0.898 38 Q HN 0.372 nan 8.270 nan 0.000 0.430 39 L N 0.380 121.619 121.223 0.027 0.000 2.083 39 L HA -0.194 4.147 4.340 0.002 0.000 0.209 39 L C 2.283 179.181 176.870 0.047 0.000 1.083 39 L CA 0.886 55.755 54.840 0.049 0.000 0.752 39 L CB -0.397 41.700 42.059 0.062 0.000 0.899 39 L HN 0.263 nan 8.230 nan 0.000 0.433 40 L N -0.790 120.456 121.223 0.037 0.000 2.141 40 L HA -0.218 4.123 4.340 0.002 0.000 0.209 40 L C 2.686 179.589 176.870 0.055 0.000 1.094 40 L CA 1.121 55.984 54.840 0.037 0.000 0.763 40 L CB -0.439 41.638 42.059 0.030 0.000 0.908 40 L HN 0.346 nan 8.230 nan 0.000 0.437 41 Q N -0.108 119.724 119.800 0.055 0.000 2.084 41 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 41 Q C 2.376 178.543 176.000 0.278 0.000 0.978 41 Q CA 1.300 57.179 55.803 0.127 0.000 0.844 41 Q CB -0.158 28.554 28.738 -0.043 0.000 0.898 41 Q HN 0.523 nan 8.270 nan 0.000 0.426 42 L N 0.222 121.572 121.223 0.211 0.000 2.046 42 L HA -0.211 4.130 4.340 0.002 0.000 0.208 42 L C 2.600 179.533 176.870 0.104 0.000 1.077 42 L CA 1.130 56.114 54.840 0.240 0.000 0.747 42 L CB -0.442 41.717 42.059 0.166 0.000 0.896 42 L HN 0.159 nan 8.230 nan 0.000 0.432 43 R N 0.989 121.510 120.500 0.034 0.000 2.083 43 R HA -0.150 4.192 4.340 0.002 0.000 0.237 43 R C 2.228 178.476 176.300 -0.088 0.000 1.137 43 R CA 1.895 57.950 56.100 -0.075 0.000 0.951 43 R CB -0.770 29.504 30.300 -0.042 0.000 0.851 43 R HN 0.301 nan 8.270 nan 0.000 0.434 44 A N 0.038 122.860 122.820 0.003 0.000 1.972 44 A HA 0.013 4.334 4.320 0.002 0.000 0.219 44 A C 2.221 179.799 177.584 -0.010 0.000 1.169 44 A CA 1.620 53.664 52.037 0.012 0.000 0.635 44 A CB -0.840 18.195 19.000 0.058 0.000 0.810 44 A HN 0.497 nan 8.150 nan 0.000 0.446 45 A N -1.972 120.851 122.820 0.004 0.000 2.206 45 A HA 0.390 4.711 4.320 0.002 0.000 0.211 45 A C 1.833 179.335 177.584 -0.136 0.000 1.158 45 A CA 1.296 53.270 52.037 -0.105 0.000 0.761 45 A CB -0.821 18.085 19.000 -0.156 0.000 0.801 45 A HN 1.858 nan 8.150 nan 0.000 0.473 46 G N -1.773 106.951 108.800 -0.127 0.000 2.175 46 G HA2 -0.196 3.765 3.960 0.002 0.000 0.244 46 G HA3 -0.196 3.765 3.960 0.002 0.000 0.244 46 G C 0.234 175.078 174.900 -0.092 0.000 0.982 46 G CA 0.017 45.052 45.100 -0.109 0.000 0.641 46 G HN 0.742 nan 8.290 nan 0.000 0.527 47 V N 1.584 121.435 119.914 -0.105 0.000 2.694 47 V HA 0.091 4.212 4.120 0.002 0.000 0.306 47 V C 1.524 177.584 176.094 -0.056 0.000 1.054 47 V CA 1.031 63.308 62.300 -0.038 0.000 1.161 47 V CB 1.012 32.894 31.823 0.099 0.000 0.916 47 V HN 0.383 nan 8.190 nan 0.000 0.490 48 D N 2.761 123.160 120.400 -0.003 0.000 2.137 48 D HA 0.136 4.777 4.640 0.002 0.000 0.202 48 D C 0.736 177.124 176.300 0.146 0.000 0.970 48 D CA 1.475 55.540 54.000 0.109 0.000 0.837 48 D CB 0.667 41.459 40.800 -0.014 0.000 0.981 48 D HN 0.737 nan 8.370 nan 0.000 0.475 49 G N -0.219 108.685 108.800 0.173 0.000 2.619 49 G HA2 0.468 4.429 3.960 0.002 0.000 0.305 49 G HA3 0.468 4.429 3.960 0.002 0.000 0.305 49 G C -1.384 173.751 174.900 0.392 0.000 1.330 49 G CA -0.203 45.121 45.100 0.373 0.000 0.789 49 G HN 0.082 nan 8.290 nan 0.000 0.487 50 V N -2.702 117.397 119.914 0.308 0.000 3.102 50 V HA 0.907 5.028 4.120 0.002 0.000 0.312 50 V C -0.336 175.850 176.094 0.152 0.000 1.135 50 V CA -1.077 61.360 62.300 0.228 0.000 1.022 50 V CB 1.993 33.906 31.823 0.150 0.000 1.056 50 V HN 1.068 nan 8.190 nan 0.000 0.436 51 M N 2.789 122.461 119.600 0.121 0.000 2.383 51 M HA 0.850 5.332 4.480 0.002 0.000 0.325 51 M C -1.939 174.381 176.300 0.034 0.000 1.092 51 M CA -0.684 54.643 55.300 0.046 0.000 0.961 51 M CB 1.958 34.582 32.600 0.040 0.000 1.672 51 M HN 0.825 nan 8.290 nan 0.000 0.438 52 V N 3.938 123.849 119.914 -0.005 0.000 2.971 52 V HA 0.433 4.554 4.120 0.002 0.000 0.309 52 V C -1.262 174.769 176.094 -0.105 0.000 1.130 52 V CA -0.703 61.596 62.300 -0.001 0.000 0.964 52 V CB 2.614 34.474 31.823 0.062 0.000 1.029 52 V HN 0.899 nan 8.190 nan 0.000 0.427 53 D N 3.691 123.965 120.400 -0.211 0.000 2.348 53 D HA 0.231 4.872 4.640 0.002 0.000 0.253 53 D C -0.417 175.593 176.300 -0.484 0.000 1.161 53 D CA 0.195 53.827 54.000 -0.614 0.000 0.876 53 D CB 1.903 41.876 40.800 -1.378 0.000 1.160 53 D HN 0.312 nan 8.370 nan 0.000 0.459 54 V N 4.065 123.688 119.914 -0.486 0.000 2.270 54 V HA 0.101 4.223 4.120 0.002 0.000 0.263 54 V C -0.254 175.685 176.094 -0.257 0.000 1.066 54 V CA -0.873 61.156 62.300 -0.453 0.000 0.857 54 V CB -0.348 31.236 31.823 -0.398 0.000 1.099 54 V HN 0.429 nan 8.190 nan 0.000 0.476 55 W N 3.557 124.870 121.300 0.021 0.000 2.419 55 W HA 0.195 4.857 4.660 0.004 0.000 0.312 55 W C 1.017 177.623 176.519 0.146 0.000 1.323 55 W CA -0.292 57.077 57.345 0.039 0.000 1.293 55 W CB 0.475 29.976 29.460 0.067 0.000 1.324 55 W HN 0.758 nan 8.180 nan 0.000 0.512 56 W N 3.382 124.722 121.300 0.067 0.000 2.321 56 W HA -0.178 4.485 4.660 0.005 0.000 0.306 56 W C 1.925 178.547 176.519 0.171 0.000 1.217 56 W CA 2.402 59.755 57.345 0.012 0.000 1.257 56 W CB -0.867 28.508 29.460 -0.142 0.000 1.145 56 W HN 0.412 nan 8.180 nan 0.000 0.509 57 G N 0.131 108.954 108.800 0.038 0.000 2.559 57 G HA2 -0.145 3.816 3.960 0.002 0.000 0.216 57 G HA3 -0.145 3.816 3.960 0.002 0.000 0.216 57 G C 1.481 176.372 174.900 -0.015 0.000 1.126 57 G CA 1.004 46.001 45.100 -0.172 0.000 0.778 57 G HN 0.371 nan 8.290 nan 0.000 0.543 58 I N 0.352 121.009 120.570 0.145 0.000 2.364 58 I HA -0.000 4.171 4.170 0.002 0.000 0.241 58 I C 2.373 178.589 176.117 0.166 0.000 1.082 58 I CA 0.268 61.673 61.300 0.174 0.000 1.401 58 I CB -0.091 38.093 38.000 0.307 0.000 1.126 58 I HN -0.006 nan 8.210 nan 0.000 0.429 59 I N 0.668 121.363 120.570 0.208 0.000 2.202 59 I HA -0.217 3.954 4.170 0.002 0.000 0.242 59 I C 1.857 178.050 176.117 0.125 0.000 1.091 59 I CA 1.611 62.949 61.300 0.063 0.000 1.368 59 I CB -0.940 36.981 38.000 -0.131 0.000 1.058 59 I HN 0.330 nan 8.210 nan 0.000 0.410 60 E N 0.816 121.206 120.200 0.316 0.000 2.405 60 E HA 0.021 4.372 4.350 0.002 0.000 0.214 60 E C 1.536 178.304 176.600 0.279 0.000 1.101 60 E CA -0.247 56.361 56.400 0.346 0.000 1.254 60 E CB 0.203 30.333 29.700 0.717 0.000 1.240 60 E HN 0.141 nan 8.360 nan 0.000 0.439 61 L N 0.941 122.252 121.223 0.147 0.000 2.056 61 L HA -0.084 4.257 4.340 0.002 0.000 0.207 61 L C 2.076 179.062 176.870 0.194 0.000 1.078 61 L CA 1.779 56.696 54.840 0.128 0.000 0.749 61 L CB -0.202 41.892 42.059 0.058 0.000 0.901 61 L HN 0.021 nan 8.230 nan 0.000 0.433 62 K N -0.190 120.268 120.400 0.097 0.000 2.097 62 K HA 0.156 4.477 4.320 0.002 0.000 0.206 62 K C 0.624 177.211 176.600 -0.022 0.000 1.049 62 K CA 0.998 57.306 56.287 0.035 0.000 0.933 62 K CB -0.234 32.255 32.500 -0.018 0.000 0.717 62 K HN 0.509 nan 8.250 nan 0.000 0.442 63 G N -1.623 107.088 108.800 -0.148 0.000 2.320 63 G HA2 0.182 4.143 3.960 0.002 0.000 0.297 63 G HA3 0.182 4.143 3.960 0.002 0.000 0.297 63 G C -3.035 171.348 174.900 -0.862 0.000 1.344 63 G CA -1.133 43.578 45.100 -0.649 0.000 0.851 63 G HN -0.183 nan 8.290 nan 0.000 0.567 64 P HA 0.202 nan 4.420 nan 0.000 0.261 64 P C 0.112 177.135 177.300 -0.462 0.000 1.183 64 P CA 0.599 63.190 63.100 -0.849 0.000 0.761 64 P CB 0.326 31.566 31.700 -0.768 0.000 0.785 65 K N 0.633 120.779 120.400 -0.423 0.000 3.274 65 K HA -0.227 4.094 4.320 0.002 0.000 0.300 65 K C -0.205 175.972 176.600 -0.705 0.000 1.230 65 K CA 0.756 56.657 56.287 -0.643 0.000 0.884 65 K CB -1.303 31.084 32.500 -0.188 0.000 1.242 65 K HN 0.629 nan 8.250 nan 0.000 0.467 66 Q N 0.931 120.387 119.800 -0.574 0.000 2.810 66 Q HA 0.145 4.486 4.340 0.002 0.000 0.236 66 Q C -0.880 174.950 176.000 -0.284 0.000 1.278 66 Q CA 0.020 55.629 55.803 -0.325 0.000 1.065 66 Q CB 0.087 28.699 28.738 -0.211 0.000 1.364 66 Q HN 0.155 nan 8.270 nan 0.000 0.570 67 Y N 0.522 120.796 120.300 -0.044 0.000 2.308 67 Y HA 0.224 4.775 4.550 0.002 0.000 0.329 67 Y C 0.425 176.145 175.900 -0.301 0.000 1.111 67 Y CA -1.153 56.794 58.100 -0.255 0.000 1.179 67 Y CB 0.883 39.117 38.460 -0.378 0.000 1.201 67 Y HN 0.261 nan 8.280 nan 0.000 0.483 68 D N 2.474 122.745 120.400 -0.216 0.000 2.462 68 D HA 0.182 4.823 4.640 0.002 0.000 0.245 68 D C -0.836 175.401 176.300 -0.105 0.000 1.122 68 D CA -0.789 53.163 54.000 -0.079 0.000 0.864 68 D CB 0.326 41.139 40.800 0.022 0.000 1.098 68 D HN 0.584 nan 8.370 nan 0.000 0.541 69 W N 2.801 124.211 121.300 0.182 0.000 3.278 69 W HA 0.233 4.895 4.660 0.004 0.000 0.308 69 W C 1.961 178.595 176.519 0.192 0.000 1.253 69 W CA -0.540 56.907 57.345 0.169 0.000 1.759 69 W CB 0.466 29.972 29.460 0.077 0.000 1.093 69 W HN 0.261 nan 8.180 nan 0.000 0.648 70 R N 0.646 121.348 120.500 0.337 0.000 2.066 70 R HA -0.109 4.232 4.340 0.002 0.000 0.232 70 R C 2.413 178.864 176.300 0.252 0.000 1.131 70 R CA 1.632 57.891 56.100 0.265 0.000 0.955 70 R CB -0.758 29.657 30.300 0.191 0.000 0.851 70 R HN 0.148 nan 8.270 nan 0.000 0.432 71 A N 0.285 123.248 122.820 0.239 0.000 1.933 71 A HA -0.169 4.152 4.320 0.002 0.000 0.218 71 A C 1.831 179.457 177.584 0.069 0.000 1.175 71 A CA 1.142 53.282 52.037 0.172 0.000 0.628 71 A CB -0.650 18.429 19.000 0.131 0.000 0.814 71 A HN 0.322 nan 8.150 nan 0.000 0.444 72 Y N -0.164 120.224 120.300 0.146 0.000 2.242 72 Y HA -0.151 4.401 4.550 0.002 0.000 0.291 72 Y C 2.669 178.597 175.900 0.048 0.000 1.137 72 Y CA 1.640 59.797 58.100 0.096 0.000 1.181 72 Y CB -0.166 38.445 38.460 0.253 0.000 0.989 72 Y HN 0.224 nan 8.280 nan 0.000 0.527 73 R N -0.953 119.714 120.500 0.277 0.000 2.091 73 R HA -0.194 4.147 4.340 0.002 0.000 0.238 73 R C 2.599 179.003 176.300 0.172 0.000 1.136 73 R CA 1.546 57.797 56.100 0.251 0.000 0.959 73 R CB -0.648 29.843 30.300 0.317 0.000 0.856 73 R HN 0.193 nan 8.270 nan 0.000 0.437 74 S N 0.845 116.647 115.700 0.170 0.000 2.382 74 S HA -0.115 4.356 4.470 0.002 0.000 0.228 74 S C 1.890 176.555 174.600 0.109 0.000 1.027 74 S CA 0.899 59.226 58.200 0.211 0.000 0.991 74 S CB -0.124 63.273 63.200 0.328 0.000 0.823 74 S HN 0.223 nan 8.310 nan 0.000 0.469 75 L N 1.262 122.349 121.223 -0.225 0.000 1.994 75 L HA 0.044 4.385 4.340 0.002 0.000 0.208 75 L C 2.020 178.738 176.870 -0.254 0.000 1.071 75 L CA 1.715 56.238 54.840 -0.528 0.000 0.745 75 L CB -0.898 40.681 42.059 -0.799 0.000 0.892 75 L HN 0.297 nan 8.230 nan 0.000 0.431 76 L N -0.470 120.576 121.223 -0.294 0.000 2.042 76 L HA -0.233 4.108 4.340 0.002 0.000 0.210 76 L C 2.675 179.256 176.870 -0.482 0.000 1.076 76 L CA 1.942 56.466 54.840 -0.527 0.000 0.749 76 L CB -1.145 40.289 42.059 -1.043 0.000 0.893 76 L HN 0.463 nan 8.230 nan 0.000 0.432 77 Q N -0.522 119.128 119.800 -0.249 0.000 2.096 77 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 77 Q C 2.146 178.199 176.000 0.088 0.000 0.982 77 Q CA 1.837 57.702 55.803 0.104 0.000 0.850 77 Q CB -0.540 28.356 28.738 0.263 0.000 0.901 77 Q HN 0.385 nan 8.270 nan 0.000 0.422 78 L N -0.678 120.597 121.223 0.086 0.000 2.056 78 L HA -0.090 4.252 4.340 0.002 0.000 0.207 78 L C 2.118 179.030 176.870 0.070 0.000 1.078 78 L CA 1.474 56.383 54.840 0.115 0.000 0.749 78 L CB -0.714 41.473 42.059 0.213 0.000 0.901 78 L HN 0.170 nan 8.230 nan 0.000 0.433 79 V N -0.164 119.759 119.914 0.016 0.000 2.332 79 V HA -0.369 3.752 4.120 0.002 0.000 0.248 79 V C 2.605 178.723 176.094 0.039 0.000 1.055 79 V CA 2.182 64.492 62.300 0.017 0.000 1.038 79 V CB -0.769 31.040 31.823 -0.023 0.000 0.651 79 V HN 0.679 nan 8.190 nan 0.000 0.450 80 Q N -0.052 119.768 119.800 0.033 0.000 2.050 80 Q HA -0.266 4.075 4.340 0.002 0.000 0.202 80 Q C 2.239 178.295 176.000 0.095 0.000 0.980 80 Q CA 2.111 57.966 55.803 0.086 0.000 0.840 80 Q CB -0.128 28.700 28.738 0.150 0.000 0.898 80 Q HN 0.731 nan 8.270 nan 0.000 0.424 81 E N -0.587 119.669 120.200 0.094 0.000 2.118 81 E HA -0.188 4.163 4.350 0.002 0.000 0.195 81 E C 1.770 178.413 176.600 0.072 0.000 0.992 81 E CA 1.265 57.716 56.400 0.085 0.000 0.804 81 E CB -0.013 29.738 29.700 0.086 0.000 0.741 81 E HN 0.405 nan 8.360 nan 0.000 0.458 82 C N 0.199 119.540 119.300 0.068 0.000 2.576 82 C HA 0.248 4.709 4.460 0.002 0.000 0.267 82 C C 1.511 176.532 174.990 0.052 0.000 1.364 82 C CA 0.358 59.410 59.018 0.057 0.000 1.723 82 C CB -1.082 26.692 27.740 0.057 0.000 1.778 82 C HN 0.681 nan 8.230 nan 0.000 0.572 83 G N 0.744 109.585 108.800 0.068 0.000 2.160 83 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 83 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 83 G C -0.276 174.674 174.900 0.083 0.000 1.022 83 G CA -0.077 45.069 45.100 0.078 0.000 0.741 83 G HN 0.519 nan 8.290 nan 0.000 0.508 84 L N 0.678 121.953 121.223 0.088 0.000 2.342 84 L HA 0.742 5.083 4.340 0.002 0.000 0.271 84 L C 1.192 178.144 176.870 0.138 0.000 1.008 84 L CA -0.526 54.380 54.840 0.109 0.000 0.818 84 L CB 2.022 44.138 42.059 0.095 0.000 1.296 84 L HN 0.341 nan 8.230 nan 0.000 0.427 85 T N -0.340 114.328 114.554 0.190 0.000 2.810 85 T HA 0.646 4.997 4.350 0.002 0.000 0.277 85 T C -0.649 174.151 174.700 0.166 0.000 0.973 85 T CA -0.658 61.553 62.100 0.185 0.000 0.949 85 T CB 1.632 70.645 68.868 0.242 0.000 1.075 85 T HN 0.307 nan 8.240 nan 0.000 0.537 86 L N 0.284 121.570 121.223 0.104 0.000 2.431 86 L HA 0.441 4.782 4.340 0.002 0.000 0.266 86 L C -1.047 175.811 176.870 -0.019 0.000 0.978 86 L CA -0.507 54.363 54.840 0.050 0.000 0.822 86 L CB 2.236 44.311 42.059 0.026 0.000 1.310 86 L HN 0.786 nan 8.230 nan 0.000 0.409 87 Q N 4.029 123.787 119.800 -0.070 0.000 2.368 87 Q HA 0.716 5.058 4.340 0.002 0.000 0.256 87 Q C -0.688 175.248 176.000 -0.107 0.000 0.980 87 Q CA -0.576 55.144 55.803 -0.138 0.000 0.887 87 Q CB 1.675 30.285 28.738 -0.214 0.000 1.221 87 Q HN 0.766 nan 8.270 nan 0.000 0.458 88 A N 4.416 127.155 122.820 -0.134 0.000 2.252 88 A HA 0.491 4.813 4.320 0.002 0.000 0.309 88 A C -0.275 177.145 177.584 -0.272 0.000 1.285 88 A CA -0.583 51.349 52.037 -0.175 0.000 0.900 88 A CB 0.174 19.067 19.000 -0.179 0.000 1.157 88 A HN 0.773 nan 8.150 nan 0.000 0.536 89 I N 3.572 123.982 120.570 -0.267 0.000 2.342 89 I HA 0.148 4.320 4.170 0.002 0.000 0.291 89 I C 0.116 176.000 176.117 -0.388 0.000 1.010 89 I CA -0.324 60.800 61.300 -0.292 0.000 1.308 89 I CB 1.167 39.010 38.000 -0.261 0.000 1.400 89 I HN 0.504 nan 8.210 nan 0.000 0.488 90 M N 5.295 124.660 119.600 -0.392 0.000 2.618 90 M HA 0.121 4.602 4.480 0.002 0.000 0.322 90 M C -0.055 175.783 176.300 -0.770 0.000 1.471 90 M CA 0.364 55.327 55.300 -0.561 0.000 1.450 90 M CB -0.526 31.839 32.600 -0.392 0.000 1.444 90 M HN 0.427 nan 8.290 nan 0.000 0.471 91 S N 3.415 118.701 115.700 -0.691 0.000 2.955 91 S HA 0.314 4.785 4.470 0.002 0.000 0.294 91 S C 0.321 174.723 174.600 -0.329 0.000 1.198 91 S CA -0.449 57.465 58.200 -0.477 0.000 1.008 91 S CB -0.453 62.215 63.200 -0.888 0.000 1.279 91 S HN 0.398 nan 8.310 nan 0.000 0.508 92 F N 3.546 123.560 119.950 0.106 0.000 2.696 92 F HA 0.182 4.710 4.527 0.002 0.000 0.296 92 F C 1.473 177.592 175.800 0.531 0.000 1.181 92 F CA -0.441 57.632 58.000 0.121 0.000 1.411 92 F CB -0.356 38.368 39.000 -0.460 0.000 1.014 92 F HN 0.563 nan 8.300 nan 0.000 0.512 93 H N -1.731 117.680 119.070 0.568 0.000 2.949 93 H HA 0.382 4.939 4.556 0.003 0.000 0.356 93 H C -0.958 174.662 175.328 0.486 0.000 1.212 93 H CA -1.219 55.160 56.048 0.552 0.000 1.136 93 H CB 0.965 30.990 29.762 0.439 0.000 1.869 93 H HN 0.133 nan 8.280 nan 0.000 0.556 94 Q N 0.783 120.805 119.800 0.370 0.000 2.293 94 Q HA 0.335 4.676 4.340 0.002 0.000 0.251 94 Q C -0.919 175.138 176.000 0.094 0.000 0.930 94 Q CA -0.557 55.320 55.803 0.123 0.000 0.893 94 Q CB 1.003 29.794 28.738 0.089 0.000 1.215 94 Q HN 0.580 nan 8.270 nan 0.000 0.425 95 C N 3.120 122.253 119.300 -0.278 0.000 2.330 95 C HA 0.804 5.265 4.460 0.002 0.000 0.344 95 C C 1.096 175.999 174.990 -0.146 0.000 1.273 95 C CA 0.943 59.814 59.018 -0.245 0.000 1.879 95 C CB -0.163 27.161 27.740 -0.692 0.000 2.376 95 C HN 1.061 nan 8.230 nan 0.000 0.534 96 G N 3.344 112.122 108.800 -0.037 0.000 3.611 96 G HA2 0.009 3.970 3.960 0.002 0.000 0.217 96 G HA3 0.009 3.970 3.960 0.002 0.000 0.217 96 G C 0.846 175.743 174.900 -0.004 0.000 1.023 96 G CA 0.393 45.471 45.100 -0.037 0.000 0.887 96 G HN 1.191 nan 8.290 nan 0.000 0.420 97 G N 0.448 109.256 108.800 0.014 0.000 3.277 97 G HA2 0.387 4.348 3.960 0.002 0.000 0.243 97 G HA3 0.387 4.348 3.960 0.002 0.000 0.243 97 G C 0.154 175.074 174.900 0.034 0.000 1.107 97 G CA 0.071 45.181 45.100 0.016 0.000 0.771 97 G HN 0.323 nan 8.290 nan 0.000 0.544 98 N N -0.180 118.553 118.700 0.054 0.000 2.432 98 N HA 0.271 5.012 4.740 0.002 0.000 0.292 98 N C -0.372 175.192 175.510 0.090 0.000 1.193 98 N CA -0.574 52.520 53.050 0.073 0.000 0.878 98 N CB 2.368 40.898 38.487 0.071 0.000 1.252 98 N HN -0.138 nan 8.380 nan 0.000 0.520 99 V N 0.944 120.927 119.914 0.116 0.000 2.644 99 V HA 0.184 4.305 4.120 0.002 0.000 0.305 99 V C 1.372 177.503 176.094 0.062 0.000 1.053 99 V CA 1.959 64.312 62.300 0.089 0.000 1.186 99 V CB -0.351 31.528 31.823 0.093 0.000 0.895 99 V HN 0.994 nan 8.190 nan 0.000 0.490 100 G N 4.622 113.446 108.800 0.041 0.000 2.199 100 G HA2 -0.212 3.750 3.960 0.002 0.000 0.254 100 G HA3 -0.212 3.750 3.960 0.002 0.000 0.254 100 G C -0.066 174.862 174.900 0.046 0.000 0.982 100 G CA 0.218 45.339 45.100 0.034 0.000 0.632 100 G HN 0.808 nan 8.290 nan 0.000 0.529 101 D N 0.720 121.152 120.400 0.055 0.000 2.346 101 D HA 0.416 5.057 4.640 0.002 0.000 0.260 101 D C 1.734 178.048 176.300 0.024 0.000 1.252 101 D CA 0.284 54.316 54.000 0.053 0.000 0.895 101 D CB 0.383 41.215 40.800 0.053 0.000 1.097 101 D HN 0.619 nan 8.370 nan 0.000 0.489 102 I N -0.087 120.496 120.570 0.022 0.000 3.976 102 I HA 0.148 4.319 4.170 0.002 0.000 0.337 102 I C 0.066 176.176 176.117 -0.011 0.000 1.359 102 I CA -0.428 60.877 61.300 0.008 0.000 1.098 102 I CB 0.318 38.328 38.000 0.017 0.000 1.027 102 I HN 0.034 nan 8.210 nan 0.000 0.394 103 V N -1.744 118.151 119.914 -0.032 0.000 2.962 103 V HA 0.615 4.736 4.120 0.002 0.000 0.313 103 V C -1.168 174.851 176.094 -0.125 0.000 1.099 103 V CA -0.714 61.544 62.300 -0.071 0.000 0.971 103 V CB 1.876 33.654 31.823 -0.075 0.000 1.028 103 V HN 0.148 nan 8.190 nan 0.000 0.430 104 N N 3.237 121.855 118.700 -0.136 0.000 2.469 104 N HA 0.622 5.363 4.740 0.002 0.000 0.253 104 N C -0.995 174.378 175.510 -0.229 0.000 0.970 104 N CA -0.062 52.893 53.050 -0.159 0.000 0.940 104 N CB 1.507 39.931 38.487 -0.105 0.000 1.128 104 N HN 0.783 nan 8.380 nan 0.000 0.503 105 I N 3.845 124.212 120.570 -0.339 0.000 2.521 105 I HA 0.268 4.439 4.170 0.002 0.000 0.277 105 I C -2.238 173.687 176.117 -0.320 0.000 1.054 105 I CA -1.794 59.257 61.300 -0.416 0.000 1.117 105 I CB 2.245 39.748 38.000 -0.827 0.000 1.217 105 I HN 0.127 nan 8.210 nan 0.000 0.469 106 P HA 0.252 nan 4.420 nan 0.000 0.274 106 P C 0.080 177.280 177.300 -0.166 0.000 1.256 106 P CA -0.334 62.675 63.100 -0.152 0.000 0.795 106 P CB 1.085 32.706 31.700 -0.132 0.000 1.038 107 I N -2.750 117.725 120.570 -0.160 0.000 3.194 107 I HA 0.292 4.463 4.170 0.002 0.000 0.283 107 I C -2.360 173.436 176.117 -0.536 0.000 1.199 107 I CA -2.400 58.685 61.300 -0.358 0.000 1.328 107 I CB -0.973 36.855 38.000 -0.286 0.000 1.404 107 I HN 0.084 nan 8.210 nan 0.000 0.618 108 P HA -0.013 nan 4.420 nan 0.000 0.265 108 P C -0.154 176.825 177.300 -0.535 0.000 1.193 108 P CA 0.179 62.842 63.100 -0.729 0.000 0.765 108 P CB 0.623 31.644 31.700 -1.132 0.000 0.823 109 Q N 4.225 123.884 119.800 -0.235 0.000 2.181 109 Q HA -0.159 4.182 4.340 0.002 0.000 0.205 109 Q C 1.547 177.538 176.000 -0.015 0.000 0.980 109 Q CA 1.841 57.590 55.803 -0.091 0.000 0.862 109 Q CB -0.596 28.144 28.738 0.004 0.000 0.905 109 Q HN 0.679 nan 8.270 nan 0.000 0.429 110 W N -1.229 120.069 121.300 -0.003 0.000 2.425 110 W HA -0.038 4.622 4.660 -0.000 0.000 0.277 110 W C 1.146 177.733 176.519 0.112 0.000 1.231 110 W CA 0.863 58.252 57.345 0.073 0.000 1.248 110 W CB -0.735 28.778 29.460 0.089 0.000 1.117 110 W HN -0.007 nan 8.180 nan 0.000 0.568 111 V N 2.373 121.935 119.914 -0.586 0.000 2.407 111 V HA -0.273 3.848 4.120 0.002 0.000 0.245 111 V C 2.739 178.795 176.094 -0.064 0.000 1.041 111 V CA 1.572 63.623 62.300 -0.417 0.000 1.040 111 V CB -0.917 30.433 31.823 -0.788 0.000 0.671 111 V HN 0.101 nan 8.190 nan 0.000 0.455 112 L N -0.041 121.150 121.223 -0.054 0.000 2.127 112 L HA -0.206 4.136 4.340 0.002 0.000 0.211 112 L C 2.340 179.302 176.870 0.154 0.000 1.089 112 L CA 1.453 56.370 54.840 0.128 0.000 0.757 112 L CB -0.774 41.320 42.059 0.059 0.000 0.899 112 L HN 0.349 nan 8.230 nan 0.000 0.434 113 D N 0.362 120.836 120.400 0.124 0.000 2.117 113 D HA -0.153 4.488 4.640 0.002 0.000 0.197 113 D C 2.283 178.667 176.300 0.140 0.000 0.987 113 D CA 1.282 55.370 54.000 0.146 0.000 0.829 113 D CB -0.093 40.814 40.800 0.179 0.000 0.961 113 D HN 0.323 nan 8.370 nan 0.000 0.460 114 I N 0.937 121.588 120.570 0.134 0.000 2.286 114 I HA -0.169 4.002 4.170 0.002 0.000 0.248 114 I C 2.493 178.637 176.117 0.045 0.000 1.115 114 I CA 1.266 62.602 61.300 0.060 0.000 1.392 114 I CB -0.400 37.622 38.000 0.037 0.000 1.065 114 I HN 0.015 nan 8.210 nan 0.000 0.418 115 G N 0.144 108.996 108.800 0.086 0.000 2.448 115 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 115 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 115 G C 1.501 176.602 174.900 0.334 0.000 1.127 115 G CA 0.457 45.624 45.100 0.112 0.000 0.766 115 G HN 0.423 nan 8.290 nan 0.000 0.552 116 E N 0.476 120.841 120.200 0.276 0.000 2.150 116 E HA -0.103 4.248 4.350 0.002 0.000 0.193 116 E C 2.792 179.511 176.600 0.198 0.000 0.985 116 E CA 1.182 57.761 56.400 0.297 0.000 0.814 116 E CB 0.009 29.824 29.700 0.192 0.000 0.752 116 E HN 0.606 nan 8.360 nan 0.000 0.466 117 S N -0.089 115.661 115.700 0.083 0.000 2.458 117 S HA -0.058 4.413 4.470 0.002 0.000 0.223 117 S C 0.792 175.337 174.600 -0.091 0.000 1.019 117 S CA 0.155 58.344 58.200 -0.019 0.000 0.937 117 S CB 0.075 63.269 63.200 -0.010 0.000 0.788 117 S HN 0.117 nan 8.310 nan 0.000 0.511 118 N N -0.188 118.489 118.700 -0.039 0.000 2.675 118 N HA 0.302 5.043 4.740 0.002 0.000 0.254 118 N C -0.118 175.431 175.510 0.065 0.000 1.224 118 N CA -0.414 52.609 53.050 -0.044 0.000 0.777 118 N CB 0.526 38.977 38.487 -0.060 0.000 1.256 118 N HN 0.296 nan 8.380 nan 0.000 0.531 119 H N 0.480 119.594 119.070 0.072 0.000 2.521 119 H HA -0.034 4.523 4.556 0.002 0.000 0.286 119 H C 0.325 175.746 175.328 0.154 0.000 1.034 119 H CA 0.443 56.589 56.048 0.164 0.000 1.278 119 H CB 0.542 30.415 29.762 0.185 0.000 1.386 119 H HN 0.544 nan 8.280 nan 0.000 0.567 120 D N 1.288 121.816 120.400 0.213 0.000 2.349 120 D HA -0.038 4.603 4.640 0.002 0.000 0.224 120 D C 1.824 178.253 176.300 0.215 0.000 1.029 120 D CA 0.341 54.475 54.000 0.224 0.000 0.879 120 D CB 0.180 41.059 40.800 0.132 0.000 0.906 120 D HN 0.650 nan 8.370 nan 0.000 0.528 121 I N -2.908 117.627 120.570 -0.059 0.000 3.291 121 I HA 0.042 4.213 4.170 0.002 0.000 0.279 121 I C -0.234 175.690 176.117 -0.321 0.000 1.294 121 I CA 0.309 61.469 61.300 -0.234 0.000 1.428 121 I CB -0.195 37.590 38.000 -0.358 0.000 1.070 121 I HN -0.332 nan 8.210 nan 0.000 0.478 122 F N 0.326 120.355 119.950 0.133 0.000 2.492 122 F HA 0.503 5.031 4.527 0.002 0.000 0.327 122 F C 0.014 175.914 175.800 0.165 0.000 1.079 122 F CA -1.303 56.762 58.000 0.108 0.000 0.967 122 F CB 0.330 39.416 39.000 0.142 0.000 1.169 122 F HN -0.223 nan 8.300 nan 0.000 0.472 123 Y N 0.898 121.454 120.300 0.427 0.000 2.712 123 Y HA 0.231 4.782 4.550 0.002 0.000 0.333 123 Y C 0.725 176.826 175.900 0.334 0.000 1.225 123 Y CA 0.212 58.529 58.100 0.362 0.000 1.499 123 Y CB -0.020 38.644 38.460 0.339 0.000 1.288 123 Y HN 0.428 nan 8.280 nan 0.000 0.575 124 T N 4.861 119.723 114.554 0.513 0.000 2.881 124 T HA 0.276 4.627 4.350 0.002 0.000 0.290 124 T C -0.355 174.581 174.700 0.393 0.000 1.000 124 T CA -1.231 61.102 62.100 0.388 0.000 0.978 124 T CB 0.948 70.029 68.868 0.355 0.000 0.997 124 T HN 0.624 nan 8.240 nan 0.000 0.443 125 N N 1.844 120.696 118.700 0.252 0.000 2.448 125 N HA 0.276 5.017 4.740 0.002 0.000 0.274 125 N C 1.058 176.420 175.510 -0.247 0.000 1.239 125 N CA -0.936 52.177 53.050 0.105 0.000 0.982 125 N CB 0.782 39.301 38.487 0.053 0.000 1.199 125 N HN 0.501 nan 8.380 nan 0.000 0.576 126 R N -0.438 119.604 120.500 -0.763 0.000 2.120 126 R HA -0.006 4.335 4.340 0.002 0.000 0.234 126 R C 1.442 177.482 176.300 -0.432 0.000 1.123 126 R CA 1.371 56.811 56.100 -1.100 0.000 0.975 126 R CB -0.214 29.425 30.300 -1.101 0.000 0.866 126 R HN 0.645 nan 8.270 nan 0.000 0.446 127 S N -1.084 114.463 115.700 -0.256 0.000 2.474 127 S HA 0.035 4.506 4.470 0.002 0.000 0.235 127 S C 1.167 175.738 174.600 -0.049 0.000 0.997 127 S CA 0.960 59.088 58.200 -0.120 0.000 0.949 127 S CB 0.507 63.666 63.200 -0.067 0.000 0.766 127 S HN 0.726 nan 8.310 nan 0.000 0.517 128 G N 0.829 109.614 108.800 -0.024 0.000 2.179 128 G HA2 -0.215 3.746 3.960 0.002 0.000 0.220 128 G HA3 -0.215 3.746 3.960 0.002 0.000 0.220 128 G C 0.126 175.074 174.900 0.079 0.000 0.990 128 G CA 0.050 45.178 45.100 0.047 0.000 0.646 128 G HN 0.452 nan 8.290 nan 0.000 0.517 129 T N 2.905 117.507 114.554 0.079 0.000 2.870 129 T HA 0.491 4.842 4.350 0.002 0.000 0.300 129 T C 0.482 175.257 174.700 0.125 0.000 0.989 129 T CA -0.091 62.061 62.100 0.088 0.000 1.139 129 T CB 0.929 69.858 68.868 0.102 0.000 0.920 129 T HN 0.262 nan 8.240 nan 0.000 0.537 130 R N 3.474 124.024 120.500 0.083 0.000 2.265 130 R HA 0.301 4.642 4.340 0.002 0.000 0.319 130 R C -0.019 176.283 176.300 0.003 0.000 1.006 130 R CA -0.712 55.456 56.100 0.114 0.000 0.880 130 R CB 0.274 30.633 30.300 0.097 0.000 1.077 130 R HN 0.488 nan 8.270 nan 0.000 0.454 131 N N 2.417 121.173 118.700 0.094 0.000 2.426 131 N HA 0.076 4.817 4.740 0.002 0.000 0.257 131 N C -0.094 175.353 175.510 -0.106 0.000 1.002 131 N CA -0.143 52.927 53.050 0.032 0.000 0.942 131 N CB 0.865 39.455 38.487 0.172 0.000 1.112 131 N HN 0.374 nan 8.380 nan 0.000 0.499 132 K N 2.014 122.219 120.400 -0.324 0.000 2.476 132 K HA -0.003 4.318 4.320 0.002 0.000 0.196 132 K C 0.944 177.513 176.600 -0.051 0.000 1.025 132 K CA 0.141 56.102 56.287 -0.544 0.000 1.138 132 K CB 0.367 32.491 32.500 -0.627 0.000 0.860 132 K HN 0.682 nan 8.250 nan 0.000 0.515 133 E N -0.172 120.095 120.200 0.111 0.000 2.371 133 E HA -0.107 4.244 4.350 0.002 0.000 0.194 133 E C -0.181 176.672 176.600 0.422 0.000 1.012 133 E CA 0.430 56.963 56.400 0.222 0.000 0.860 133 E CB 0.087 29.908 29.700 0.200 0.000 0.811 133 E HN 0.196 nan 8.360 nan 0.000 0.502 134 Y N -0.122 120.358 120.300 0.300 0.000 2.573 134 Y HA 0.295 4.846 4.550 0.002 0.000 0.328 134 Y C -1.671 174.379 175.900 0.251 0.000 1.170 134 Y CA -1.099 57.191 58.100 0.318 0.000 1.078 134 Y CB 1.205 39.850 38.460 0.309 0.000 1.341 134 Y HN -0.120 nan 8.280 nan 0.000 0.459 135 L N 4.299 125.274 121.223 -0.415 0.000 2.367 135 L HA 0.265 4.606 4.340 0.002 0.000 0.275 135 L C 0.763 177.379 176.870 -0.424 0.000 1.129 135 L CA -0.319 54.335 54.840 -0.310 0.000 0.839 135 L CB 1.064 42.920 42.059 -0.339 0.000 1.133 135 L HN 0.764 nan 8.230 nan 0.000 0.453 136 T N 1.785 116.050 114.554 -0.482 0.000 2.946 136 T HA 0.005 4.356 4.350 0.002 0.000 0.312 136 T C 1.434 175.919 174.700 -0.357 0.000 1.066 136 T CA -0.482 61.134 62.100 -0.808 0.000 1.138 136 T CB 0.770 69.416 68.868 -0.369 0.000 1.014 136 T HN 0.383 nan 8.240 nan 0.000 0.544 137 V N 5.194 124.949 119.914 -0.266 0.000 2.439 137 V HA -0.182 3.939 4.120 0.002 0.000 0.253 137 V C 2.738 178.820 176.094 -0.021 0.000 1.074 137 V CA 2.385 64.602 62.300 -0.138 0.000 1.076 137 V CB -1.356 30.352 31.823 -0.190 0.000 0.664 137 V HN 1.091 nan 8.190 nan 0.000 0.461 138 G N 0.211 109.027 108.800 0.027 0.000 2.485 138 G HA2 -0.210 3.752 3.960 0.002 0.000 0.221 138 G HA3 -0.210 3.752 3.960 0.002 0.000 0.221 138 G C 1.352 176.169 174.900 -0.137 0.000 1.115 138 G CA 1.504 46.652 45.100 0.079 0.000 0.751 138 G HN 0.798 nan 8.290 nan 0.000 0.567 139 V N -2.736 117.050 119.914 -0.213 0.000 3.376 139 V HA 0.273 4.394 4.120 0.002 0.000 0.313 139 V C 1.355 177.376 176.094 -0.121 0.000 1.393 139 V CA 0.417 62.539 62.300 -0.296 0.000 1.125 139 V CB 0.390 32.053 31.823 -0.268 0.000 1.037 139 V HN -0.052 nan 8.190 nan 0.000 0.440 140 D N 3.049 123.408 120.400 -0.069 0.000 2.149 140 D HA -0.182 4.459 4.640 0.002 0.000 0.194 140 D C 1.197 177.458 176.300 -0.065 0.000 1.001 140 D CA 2.343 56.320 54.000 -0.038 0.000 0.849 140 D CB -0.188 40.656 40.800 0.073 0.000 0.939 140 D HN 0.732 nan 8.370 nan 0.000 0.449 141 N N -0.106 118.565 118.700 -0.048 0.000 2.351 141 N HA 0.073 4.814 4.740 0.002 0.000 0.254 141 N C -0.778 174.704 175.510 -0.046 0.000 1.241 141 N CA -0.172 52.856 53.050 -0.035 0.000 0.883 141 N CB 1.041 39.524 38.487 -0.007 0.000 1.202 141 N HN -0.071 nan 8.380 nan 0.000 0.512 142 E N 1.898 122.044 120.200 -0.089 0.000 2.115 142 E HA 0.162 4.513 4.350 0.002 0.000 0.282 142 E C -2.282 174.259 176.600 -0.099 0.000 0.987 142 E CA -1.881 54.440 56.400 -0.132 0.000 0.797 142 E CB 1.606 31.112 29.700 -0.322 0.000 1.086 142 E HN 0.124 nan 8.360 nan 0.000 0.397 143 P HA 0.152 nan 4.420 nan 0.000 0.214 143 P C 0.592 177.829 177.300 -0.105 0.000 1.826 143 P CA 0.079 63.157 63.100 -0.038 0.000 0.977 143 P CB -0.675 31.017 31.700 -0.013 0.000 1.930 144 I N -4.781 115.624 120.570 -0.276 0.000 4.018 144 I HA 0.347 4.518 4.170 0.002 0.000 0.337 144 I C -0.297 175.425 176.117 -0.659 0.000 1.327 144 I CA -0.332 60.679 61.300 -0.481 0.000 1.100 144 I CB -0.175 37.461 38.000 -0.606 0.000 1.025 144 I HN -0.262 nan 8.210 nan 0.000 0.396 145 F N 3.720 123.645 119.950 -0.042 0.000 2.344 145 F HA 0.456 4.984 4.527 0.001 0.000 0.344 145 F C 0.383 176.239 175.800 0.094 0.000 1.140 145 F CA -0.812 57.209 58.000 0.034 0.000 1.256 145 F CB -0.585 38.511 39.000 0.160 0.000 1.573 145 F HN 0.135 nan 8.300 nan 0.000 0.547 146 H N 0.935 120.109 119.070 0.174 0.000 2.626 146 H HA -0.210 4.347 4.556 0.002 0.000 0.317 146 H C 1.549 176.913 175.328 0.060 0.000 1.140 146 H CA 0.847 56.945 56.048 0.083 0.000 1.134 146 H CB -1.219 28.563 29.762 0.034 0.000 1.486 146 H HN 0.949 nan 8.280 nan 0.000 0.417 147 G N -0.631 108.232 108.800 0.105 0.000 2.241 147 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 147 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 147 G C 0.500 175.451 174.900 0.084 0.000 0.998 147 G CA 0.353 45.498 45.100 0.074 0.000 0.621 147 G HN 0.546 nan 8.290 nan 0.000 0.519 148 R N 1.206 121.794 120.500 0.147 0.000 2.536 148 R HA 0.582 4.923 4.340 0.002 0.000 0.279 148 R C 0.930 177.342 176.300 0.186 0.000 1.001 148 R CA 0.193 56.379 56.100 0.143 0.000 1.027 148 R CB 0.936 31.338 30.300 0.171 0.000 1.096 148 R HN 0.385 nan 8.270 nan 0.000 0.502 149 T N -1.620 112.988 114.554 0.091 0.000 2.816 149 T HA 0.264 4.615 4.350 0.002 0.000 0.282 149 T C 1.349 176.007 174.700 -0.070 0.000 0.993 149 T CA -0.288 61.856 62.100 0.075 0.000 0.994 149 T CB 1.464 70.317 68.868 -0.024 0.000 1.025 149 T HN 0.600 nan 8.240 nan 0.000 0.529 150 A N 0.691 123.386 122.820 -0.209 0.000 1.902 150 A HA 0.050 4.372 4.320 0.002 0.000 0.217 150 A C 2.334 179.255 177.584 -1.104 0.000 1.181 150 A CA 1.226 52.786 52.037 -0.793 0.000 0.623 150 A CB -1.047 17.514 19.000 -0.731 0.000 0.818 150 A HN 0.874 nan 8.150 nan 0.000 0.443 151 I N -0.483 119.728 120.570 -0.598 0.000 2.286 151 I HA -0.253 3.918 4.170 0.002 0.000 0.248 151 I C 2.444 178.355 176.117 -0.344 0.000 1.115 151 I CA 1.485 62.523 61.300 -0.437 0.000 1.392 151 I CB -0.439 37.464 38.000 -0.161 0.000 1.065 151 I HN 0.453 nan 8.210 nan 0.000 0.418 152 E N 1.011 121.066 120.200 -0.241 0.000 2.077 152 E HA -0.213 4.138 4.350 0.002 0.000 0.193 152 E C 2.274 178.802 176.600 -0.121 0.000 0.989 152 E CA 1.289 57.619 56.400 -0.115 0.000 0.800 152 E CB -0.089 29.588 29.700 -0.038 0.000 0.746 152 E HN 0.474 nan 8.360 nan 0.000 0.452 153 I N 0.529 120.943 120.570 -0.260 0.000 2.118 153 I HA -0.319 3.852 4.170 0.002 0.000 0.241 153 I C 2.157 178.145 176.117 -0.215 0.000 1.070 153 I CA 1.266 62.447 61.300 -0.200 0.000 1.327 153 I CB -0.411 37.364 38.000 -0.375 0.000 1.034 153 I HN 0.141 nan 8.210 nan 0.000 0.405 154 Y N 0.209 120.180 120.300 -0.549 0.000 2.181 154 Y HA -0.215 4.336 4.550 0.001 0.000 0.288 154 Y C 3.016 178.821 175.900 -0.157 0.000 1.146 154 Y CA 1.127 58.746 58.100 -0.802 0.000 1.164 154 Y CB -1.416 36.388 38.460 -1.093 0.000 0.982 154 Y HN 0.127 nan 8.280 nan 0.000 0.515 155 S N -0.078 115.641 115.700 0.032 0.000 2.359 155 S HA -0.187 4.284 4.470 0.002 0.000 0.224 155 S C 1.762 176.437 174.600 0.125 0.000 1.035 155 S CA 1.720 59.965 58.200 0.075 0.000 1.018 155 S CB -0.391 62.822 63.200 0.022 0.000 0.876 155 S HN 0.418 nan 8.310 nan 0.000 0.448 156 D N -0.377 120.118 120.400 0.158 0.000 2.123 156 D HA -0.106 4.535 4.640 0.002 0.000 0.196 156 D C 1.592 178.059 176.300 0.278 0.000 0.992 156 D CA 1.220 55.357 54.000 0.229 0.000 0.833 156 D CB -0.522 40.462 40.800 0.307 0.000 0.954 156 D HN 0.622 nan 8.370 nan 0.000 0.455 157 Y N 0.815 121.254 120.300 0.231 0.000 2.145 157 Y HA -0.166 4.385 4.550 0.001 0.000 0.286 157 Y C 2.423 178.438 175.900 0.191 0.000 1.145 157 Y CA 1.499 59.737 58.100 0.229 0.000 1.148 157 Y CB -0.140 38.609 38.460 0.481 0.000 0.981 157 Y HN -0.136 nan 8.280 nan 0.000 0.507 158 M N 0.032 119.868 119.600 0.392 0.000 2.117 158 M HA -0.224 4.257 4.480 0.002 0.000 0.262 158 M C 2.341 178.544 176.300 -0.162 0.000 1.065 158 M CA 1.910 57.314 55.300 0.172 0.000 1.114 158 M CB -0.351 32.393 32.600 0.239 0.000 1.361 158 M HN 0.162 nan 8.290 nan 0.000 0.408 159 K N -0.194 120.133 120.400 -0.123 0.000 2.057 159 K HA -0.169 4.152 4.320 0.002 0.000 0.207 159 K C 2.192 178.679 176.600 -0.188 0.000 1.049 159 K CA 1.726 57.899 56.287 -0.190 0.000 0.931 159 K CB -0.116 32.337 32.500 -0.078 0.000 0.714 159 K HN 0.139 nan 8.250 nan 0.000 0.440 160 S N -0.164 115.446 115.700 -0.150 0.000 2.383 160 S HA -0.147 4.324 4.470 0.002 0.000 0.227 160 S C 1.689 176.013 174.600 -0.460 0.000 1.026 160 S CA 0.946 59.036 58.200 -0.182 0.000 0.981 160 S CB -0.425 62.615 63.200 -0.267 0.000 0.818 160 S HN 0.456 nan 8.310 nan 0.000 0.472 161 F N 3.077 122.583 119.950 -0.740 0.000 2.102 161 F HA -0.042 4.486 4.527 0.001 0.000 0.298 161 F C 2.560 177.991 175.800 -0.614 0.000 1.105 161 F CA 1.959 59.295 58.000 -1.107 0.000 1.239 161 F CB -0.440 38.125 39.000 -0.724 0.000 0.991 161 F HN 0.108 nan 8.300 nan 0.000 0.474 162 R N 0.924 121.257 120.500 -0.278 0.000 2.083 162 R HA -0.202 4.139 4.340 0.002 0.000 0.237 162 R C 2.016 178.145 176.300 -0.285 0.000 1.137 162 R CA 2.353 58.298 56.100 -0.259 0.000 0.951 162 R CB -0.652 29.366 30.300 -0.470 0.000 0.851 162 R HN 0.461 nan 8.270 nan 0.000 0.434 163 E N -0.100 119.925 120.200 -0.292 0.000 2.047 163 E HA -0.095 4.256 4.350 0.002 0.000 0.191 163 E C 1.906 178.347 176.600 -0.266 0.000 0.987 163 E CA 0.995 57.265 56.400 -0.217 0.000 0.799 163 E CB -0.118 29.496 29.700 -0.143 0.000 0.752 163 E HN 0.436 nan 8.360 nan 0.000 0.449 164 N N 0.102 118.557 118.700 -0.409 0.000 2.396 164 N HA -0.058 4.683 4.740 0.002 0.000 0.180 164 N C 0.966 176.227 175.510 -0.414 0.000 1.028 164 N CA 0.798 53.605 53.050 -0.405 0.000 0.893 164 N CB 0.192 38.349 38.487 -0.551 0.000 0.967 164 N HN 0.168 nan 8.380 nan 0.000 0.440 165 M N 0.367 119.635 119.600 -0.553 0.000 2.560 165 M HA 0.138 4.619 4.480 0.002 0.000 0.297 165 M C 1.611 177.782 176.300 -0.214 0.000 1.201 165 M CA 0.037 55.106 55.300 -0.384 0.000 0.973 165 M CB -0.598 31.526 32.600 -0.794 0.000 1.401 165 M HN -0.011 nan 8.290 nan 0.000 0.497 166 S N 1.170 116.743 115.700 -0.211 0.000 2.382 166 S HA -0.180 4.291 4.470 0.002 0.000 0.228 166 S C 1.392 175.917 174.600 -0.125 0.000 1.027 166 S CA 1.672 59.791 58.200 -0.135 0.000 0.991 166 S CB -0.491 62.636 63.200 -0.122 0.000 0.823 166 S HN 0.532 nan 8.310 nan 0.000 0.469 167 D N 1.546 121.816 120.400 -0.216 0.000 2.117 167 D HA -0.127 4.514 4.640 0.002 0.000 0.198 167 D C 1.557 177.721 176.300 -0.228 0.000 0.982 167 D CA 0.914 54.753 54.000 -0.268 0.000 0.828 167 D CB -0.982 39.567 40.800 -0.419 0.000 0.967 167 D HN 0.473 nan 8.370 nan 0.000 0.464 168 F N 0.759 120.670 119.950 -0.064 0.000 2.171 168 F HA 0.052 4.580 4.527 0.001 0.000 0.300 168 F C 2.563 178.352 175.800 -0.019 0.000 1.090 168 F CA 0.503 58.480 58.000 -0.038 0.000 1.293 168 F CB -0.749 38.217 39.000 -0.056 0.000 1.013 168 F HN -0.080 nan 8.300 nan 0.000 0.486 169 L N -0.162 121.144 121.223 0.138 0.000 2.046 169 L HA -0.221 4.120 4.340 0.002 0.000 0.208 169 L C 2.496 179.409 176.870 0.072 0.000 1.077 169 L CA 1.809 56.713 54.840 0.107 0.000 0.747 169 L CB -0.662 41.459 42.059 0.103 0.000 0.896 169 L HN 0.148 nan 8.230 nan 0.000 0.432 170 E N -0.193 120.025 120.200 0.032 0.000 2.110 170 E HA -0.190 4.162 4.350 0.002 0.000 0.193 170 E C 1.948 178.563 176.600 0.025 0.000 0.988 170 E CA 1.483 57.892 56.400 0.015 0.000 0.804 170 E CB 0.054 29.744 29.700 -0.016 0.000 0.745 170 E HN 0.278 nan 8.360 nan 0.000 0.458 171 S N -0.815 114.907 115.700 0.037 0.000 2.607 171 S HA 0.143 4.614 4.470 0.002 0.000 0.224 171 S C 1.231 175.874 174.600 0.073 0.000 0.969 171 S CA 0.589 58.820 58.200 0.051 0.000 0.927 171 S CB 0.315 63.554 63.200 0.065 0.000 0.772 171 S HN 0.639 nan 8.310 nan 0.000 0.533 172 G N 1.078 109.926 108.800 0.081 0.000 2.136 172 G HA2 -0.248 3.714 3.960 0.002 0.000 0.242 172 G HA3 -0.248 3.714 3.960 0.002 0.000 0.242 172 G C 0.638 175.599 174.900 0.102 0.000 0.989 172 G CA 0.387 45.536 45.100 0.081 0.000 0.682 172 G HN 0.451 nan 8.290 nan 0.000 0.522 173 L N 0.265 121.565 121.223 0.129 0.000 2.083 173 L HA 0.311 4.652 4.340 0.002 0.000 0.209 173 L C 1.504 178.433 176.870 0.099 0.000 1.083 173 L CA 1.634 56.549 54.840 0.125 0.000 0.752 173 L CB -0.019 42.130 42.059 0.150 0.000 0.899 173 L HN 0.428 nan 8.230 nan 0.000 0.433 174 I N 0.410 121.037 120.570 0.095 0.000 2.315 174 I HA 0.108 4.279 4.170 0.002 0.000 0.291 174 I C 1.110 177.256 176.117 0.048 0.000 1.006 174 I CA -0.236 61.103 61.300 0.066 0.000 1.265 174 I CB 1.348 39.399 38.000 0.084 0.000 1.387 174 I HN 0.172 nan 8.210 nan 0.000 0.475 175 I N 2.134 122.724 120.570 0.033 0.000 2.867 175 I HA 0.191 4.362 4.170 0.002 0.000 0.265 175 I C 0.006 176.127 176.117 0.007 0.000 1.162 175 I CA 0.474 61.803 61.300 0.049 0.000 1.471 175 I CB 0.054 38.111 38.000 0.095 0.000 1.123 175 I HN 0.594 nan 8.210 nan 0.000 0.440 176 D N 0.004 120.365 120.400 -0.065 0.000 2.655 176 D HA 0.438 5.079 4.640 0.002 0.000 0.229 176 D C -0.945 175.240 176.300 -0.192 0.000 1.229 176 D CA -0.599 53.338 54.000 -0.106 0.000 0.807 176 D CB 1.486 42.251 40.800 -0.058 0.000 1.514 176 D HN -0.085 nan 8.370 nan 0.000 0.444 177 I N 1.375 121.775 120.570 -0.283 0.000 2.312 177 I HA 0.219 4.390 4.170 0.002 0.000 0.290 177 I C -0.092 175.872 176.117 -0.255 0.000 1.008 177 I CA -0.587 60.482 61.300 -0.385 0.000 1.226 177 I CB 1.058 38.622 38.000 -0.727 0.000 1.371 177 I HN 0.454 nan 8.210 nan 0.000 0.468 178 E N 6.138 126.206 120.200 -0.220 0.000 2.044 178 E HA 0.229 4.580 4.350 0.002 0.000 0.282 178 E C -0.533 175.972 176.600 -0.157 0.000 1.031 178 E CA -0.498 55.807 56.400 -0.158 0.000 0.824 178 E CB 2.138 31.755 29.700 -0.138 0.000 1.076 178 E HN 0.233 nan 8.360 nan 0.000 0.395 179 V N 3.068 122.913 119.914 -0.116 0.000 2.387 179 V HA 0.153 4.275 4.120 0.002 0.000 0.260 179 V C 1.022 177.079 176.094 -0.061 0.000 1.054 179 V CA -0.486 61.771 62.300 -0.071 0.000 0.967 179 V CB 0.768 32.559 31.823 -0.054 0.000 1.036 179 V HN 0.679 nan 8.190 nan 0.000 0.481 180 G N 4.456 113.228 108.800 -0.045 0.000 2.365 180 G HA2 0.375 4.336 3.960 0.002 0.000 0.249 180 G HA3 0.375 4.336 3.960 0.002 0.000 0.249 180 G C 0.282 175.191 174.900 0.015 0.000 1.288 180 G CA -0.249 44.841 45.100 -0.016 0.000 0.887 180 G HN 0.752 nan 8.290 nan 0.000 0.524 181 L N 2.103 123.275 121.223 -0.085 0.000 3.135 181 L HA 0.435 4.777 4.340 0.002 0.000 0.279 181 L C 1.093 177.799 176.870 -0.274 0.000 1.200 181 L CA 0.310 55.111 54.840 -0.065 0.000 1.016 181 L CB 0.194 42.217 42.059 -0.060 0.000 1.391 181 L HN 0.851 nan 8.230 nan 0.000 0.588 182 G N -0.761 107.571 108.800 -0.780 0.000 2.335 182 G HA2 0.186 4.147 3.960 0.002 0.000 0.291 182 G HA3 0.186 4.147 3.960 0.002 0.000 0.291 182 G C -3.151 171.249 174.900 -0.833 0.000 1.261 182 G CA -0.737 43.514 45.100 -1.415 0.000 0.871 182 G HN -0.344 nan 8.290 nan 0.000 0.491 183 P HA 0.344 nan 4.420 nan 0.000 0.264 183 P C 0.662 177.763 177.300 -0.332 0.000 1.183 183 P CA 1.937 64.906 63.100 -0.217 0.000 0.763 183 P CB 1.064 32.656 31.700 -0.180 0.000 0.807 184 A N 3.678 126.285 122.820 -0.356 0.000 2.816 184 A HA -0.103 4.218 4.320 0.002 0.000 0.270 184 A C 1.582 178.773 177.584 -0.656 0.000 1.413 184 A CA 1.530 53.349 52.037 -0.364 0.000 0.866 184 A CB -2.434 16.512 19.000 -0.090 0.000 1.032 184 A HN 1.063 nan 8.150 nan 0.000 0.642 185 G N -2.158 105.939 108.800 -1.173 0.000 2.184 185 G HA2 -0.268 3.693 3.960 0.002 0.000 0.264 185 G HA3 -0.268 3.693 3.960 0.002 0.000 0.264 185 G C -0.123 174.596 174.900 -0.301 0.000 0.975 185 G CA 1.106 45.838 45.100 -0.614 0.000 0.642 185 G HN 1.218 nan 8.290 nan 0.000 0.536 186 E N -0.674 119.363 120.200 -0.272 0.000 2.277 186 E HA 0.536 4.888 4.350 0.002 0.000 0.274 186 E C 0.006 176.523 176.600 -0.139 0.000 1.022 186 E CA -1.074 55.248 56.400 -0.130 0.000 0.853 186 E CB 1.550 31.223 29.700 -0.045 0.000 1.086 186 E HN 0.143 nan 8.360 nan 0.000 0.397 187 L N 4.751 125.958 121.223 -0.026 0.000 2.448 187 L HA 0.139 4.480 4.340 0.002 0.000 0.278 187 L C -0.370 176.485 176.870 -0.025 0.000 1.201 187 L CA 0.799 55.630 54.840 -0.014 0.000 1.036 187 L CB -1.069 41.031 42.059 0.069 0.000 1.325 187 L HN 0.530 nan 8.230 nan 0.000 0.441 188 R N 2.081 122.433 120.500 -0.246 0.000 2.728 188 R HA 0.368 4.709 4.340 0.002 0.000 0.274 188 R C -1.518 174.453 176.300 -0.548 0.000 1.030 188 R CA -0.987 54.877 56.100 -0.393 0.000 0.876 188 R CB 0.490 30.653 30.300 -0.228 0.000 1.259 188 R HN 0.116 nan 8.270 nan 0.000 0.468 189 Y N 0.600 120.617 120.300 -0.472 0.000 2.316 189 Y HA 0.341 4.892 4.550 0.002 0.000 0.324 189 Y C -1.582 174.054 175.900 -0.439 0.000 1.267 189 Y CA -2.211 55.540 58.100 -0.582 0.000 1.311 189 Y CB 0.963 39.139 38.460 -0.473 0.000 1.267 189 Y HN 0.409 nan 8.280 nan 0.000 0.516 190 P HA 0.037 nan 4.420 nan 0.000 0.220 190 P C 0.074 177.272 177.300 -0.170 0.000 1.806 190 P CA 0.085 63.032 63.100 -0.255 0.000 0.976 190 P CB -0.177 31.464 31.700 -0.099 0.000 1.952 191 S N -0.088 115.530 115.700 -0.137 0.000 2.527 191 S HA -0.081 4.390 4.470 0.002 0.000 0.222 191 S C 0.706 175.329 174.600 0.039 0.000 0.985 191 S CA 0.048 58.282 58.200 0.057 0.000 0.921 191 S CB -0.952 62.309 63.200 0.102 0.000 0.772 191 S HN 0.385 nan 8.310 nan 0.000 0.529 192 Y N 0.317 120.399 120.300 -0.365 0.000 2.495 192 Y HA 0.626 5.177 4.550 0.002 0.000 0.362 192 Y C -3.213 172.308 175.900 -0.631 0.000 0.956 192 Y CA -3.952 53.544 58.100 -1.006 0.000 1.127 192 Y CB -0.078 37.330 38.460 -1.752 0.000 1.173 192 Y HN 0.008 nan 8.280 nan 0.000 0.639 193 P HA 0.156 nan 4.420 nan 0.000 0.286 193 P C 0.045 177.313 177.300 -0.052 0.000 1.321 193 P CA -0.021 62.934 63.100 -0.241 0.000 0.790 193 P CB 1.864 33.413 31.700 -0.251 0.000 0.897 194 Q N 1.854 121.714 119.800 0.099 0.000 2.181 194 Q HA -0.145 4.196 4.340 0.002 0.000 0.205 194 Q C 1.987 178.009 176.000 0.037 0.000 0.980 194 Q CA 2.137 58.035 55.803 0.158 0.000 0.862 194 Q CB -0.320 28.516 28.738 0.163 0.000 0.905 194 Q HN 0.597 nan 8.270 nan 0.000 0.429 195 S N 0.239 115.933 115.700 -0.010 0.000 2.469 195 S HA -0.167 4.304 4.470 0.002 0.000 0.238 195 S C 1.352 175.928 174.600 -0.040 0.000 0.998 195 S CA 0.934 59.118 58.200 -0.025 0.000 0.957 195 S CB -0.012 63.169 63.200 -0.032 0.000 0.764 195 S HN 0.389 nan 8.310 nan 0.000 0.514 196 Q N 0.216 119.962 119.800 -0.089 0.000 2.157 196 Q HA 0.438 4.779 4.340 0.002 0.000 0.229 196 Q C 0.884 176.836 176.000 -0.081 0.000 0.827 196 Q CA 0.114 55.862 55.803 -0.092 0.000 1.055 196 Q CB 0.868 29.519 28.738 -0.146 0.000 1.157 196 Q HN 0.673 nan 8.270 nan 0.000 0.482 197 G N 0.875 109.654 108.800 -0.034 0.000 2.175 197 G HA2 -0.271 3.691 3.960 0.002 0.000 0.244 197 G HA3 -0.271 3.691 3.960 0.002 0.000 0.244 197 G C -0.264 174.661 174.900 0.042 0.000 0.982 197 G CA -0.214 44.892 45.100 0.011 0.000 0.641 197 G HN 0.486 nan 8.290 nan 0.000 0.527 198 W N 1.879 123.078 121.300 -0.169 0.000 2.170 198 W HA 0.557 5.218 4.660 0.001 0.000 0.342 198 W C 0.209 176.721 176.519 -0.012 0.000 1.294 198 W CA 0.445 57.746 57.345 -0.073 0.000 1.246 198 W CB 0.484 29.885 29.460 -0.099 0.000 1.156 198 W HN 0.225 nan 8.180 nan 0.000 0.572 199 E N 5.997 125.580 120.200 -1.029 0.000 2.278 199 E HA 0.113 4.464 4.350 0.002 0.000 0.272 199 E C -1.361 174.249 176.600 -1.650 0.000 0.890 199 E CA -1.184 54.592 56.400 -1.041 0.000 0.770 199 E CB 1.556 30.974 29.700 -0.471 0.000 1.212 199 E HN 0.368 nan 8.360 nan 0.000 0.415 200 F N 5.405 124.282 119.950 -1.788 0.000 2.629 200 F HA 0.052 4.580 4.527 0.002 0.000 0.377 200 F C -1.452 173.949 175.800 -0.666 0.000 1.101 200 F CA -0.738 56.535 58.000 -1.212 0.000 1.301 200 F CB 0.736 39.238 39.000 -0.830 0.000 1.062 200 F HN 0.273 nan 8.300 nan 0.000 0.583 201 P HA 0.224 nan 4.420 nan 0.000 0.228 201 P C -0.084 177.131 177.300 -0.141 0.000 1.873 201 P CA -0.196 62.105 63.100 -1.332 0.000 1.033 201 P CB 0.025 30.794 31.700 -1.552 0.000 1.707 202 G N 1.382 110.133 108.800 -0.082 0.000 2.484 202 G HA2 0.085 4.046 3.960 0.002 0.000 0.235 202 G HA3 0.085 4.046 3.960 0.002 0.000 0.235 202 G C 1.211 176.548 174.900 0.728 0.000 1.282 202 G CA -0.577 44.713 45.100 0.317 0.000 0.857 202 G HN 0.368 nan 8.290 nan 0.000 0.571 203 I N 0.253 121.046 120.570 0.372 0.000 2.700 203 I HA 0.219 4.390 4.170 0.002 0.000 0.261 203 I C 1.264 177.484 176.117 0.173 0.000 1.219 203 I CA 0.637 61.998 61.300 0.101 0.000 1.463 203 I CB -0.910 36.858 38.000 -0.386 0.000 1.092 203 I HN 0.975 nan 8.210 nan 0.000 0.452 204 G N 1.285 110.310 108.800 0.375 0.000 2.760 204 G HA2 -0.185 3.776 3.960 0.002 0.000 0.246 204 G HA3 -0.185 3.776 3.960 0.002 0.000 0.246 204 G C -0.760 174.161 174.900 0.036 0.000 1.359 204 G CA -0.216 45.080 45.100 0.327 0.000 0.861 204 G HN 0.602 nan 8.290 nan 0.000 0.541 205 E N -1.177 119.010 120.200 -0.021 0.000 2.340 205 E HA 0.530 4.881 4.350 0.002 0.000 0.273 205 E C -0.783 175.715 176.600 -0.169 0.000 0.891 205 E CA -0.914 55.320 56.400 -0.277 0.000 0.757 205 E CB 1.478 30.851 29.700 -0.545 0.000 1.231 205 E HN 0.326 nan 8.360 nan 0.000 0.439 206 F N 1.585 121.495 119.950 -0.066 0.000 2.563 206 F HA 0.011 4.539 4.527 0.002 0.000 0.363 206 F C 1.342 177.206 175.800 0.107 0.000 1.123 206 F CA 0.221 58.156 58.000 -0.107 0.000 1.307 206 F CB 0.418 39.225 39.000 -0.322 0.000 1.115 206 F HN 0.233 nan 8.300 nan 0.000 0.592 207 Q N 2.701 122.684 119.800 0.305 0.000 2.233 207 Q HA 0.189 4.530 4.340 0.002 0.000 0.340 207 Q C 0.131 176.363 176.000 0.387 0.000 0.899 207 Q CA 0.069 56.064 55.803 0.320 0.000 1.139 207 Q CB 0.646 29.482 28.738 0.163 0.000 1.273 207 Q HN 0.801 nan 8.270 nan 0.000 0.431 208 C N -2.412 117.062 119.300 0.289 0.000 2.742 208 C HA 0.448 4.910 4.460 0.002 0.000 0.283 208 C C 0.831 175.818 174.990 -0.005 0.000 1.451 208 C CA -0.633 58.526 59.018 0.235 0.000 1.785 208 C CB -1.584 26.351 27.740 0.324 0.000 2.664 208 C HN 0.307 nan 8.230 nan 0.000 0.544 209 Y N 2.021 122.458 120.300 0.229 0.000 2.457 209 Y HA 0.167 4.718 4.550 0.002 0.000 0.263 209 Y C 1.138 177.144 175.900 0.176 0.000 1.164 209 Y CA -0.271 57.916 58.100 0.145 0.000 1.274 209 Y CB -0.293 38.214 38.460 0.077 0.000 1.097 209 Y HN 0.520 nan 8.280 nan 0.000 0.523 210 D N 0.440 121.043 120.400 0.338 0.000 2.378 210 D HA -0.050 4.591 4.640 0.002 0.000 0.238 210 D C 1.263 177.681 176.300 0.198 0.000 1.180 210 D CA -0.251 53.920 54.000 0.284 0.000 0.895 210 D CB 0.807 41.809 40.800 0.336 0.000 1.192 210 D HN 0.308 nan 8.370 nan 0.000 0.438 211 K N 0.492 120.929 120.400 0.061 0.000 2.209 211 K HA -0.235 4.086 4.320 0.002 0.000 0.204 211 K C 1.219 177.757 176.600 -0.104 0.000 1.048 211 K CA 0.971 57.209 56.287 -0.080 0.000 0.940 211 K CB -0.441 31.911 32.500 -0.247 0.000 0.729 211 K HN 0.542 nan 8.250 nan 0.000 0.451 212 Y N 1.684 122.065 120.300 0.136 0.000 2.153 212 Y HA -0.039 4.512 4.550 0.002 0.000 0.289 212 Y C 2.293 178.328 175.900 0.226 0.000 1.127 212 Y CA 0.956 59.143 58.100 0.145 0.000 1.131 212 Y CB -0.359 38.168 38.460 0.112 0.000 0.995 212 Y HN -0.109 nan 8.280 nan 0.000 0.505 213 L N 0.036 121.523 121.223 0.439 0.000 2.056 213 L HA -0.228 4.113 4.340 0.002 0.000 0.207 213 L C 2.520 179.666 176.870 0.460 0.000 1.078 213 L CA 1.516 56.679 54.840 0.538 0.000 0.749 213 L CB -0.488 41.909 42.059 0.564 0.000 0.901 213 L HN 0.192 nan 8.230 nan 0.000 0.433 214 K N 0.361 120.919 120.400 0.262 0.000 2.032 214 K HA -0.206 4.115 4.320 0.002 0.000 0.209 214 K C 2.141 178.845 176.600 0.172 0.000 1.048 214 K CA 1.467 57.841 56.287 0.144 0.000 0.927 214 K CB -0.085 32.469 32.500 0.090 0.000 0.712 214 K HN 0.270 nan 8.250 nan 0.000 0.441 215 A N 1.486 124.398 122.820 0.154 0.000 1.902 215 A HA -0.217 4.104 4.320 0.002 0.000 0.217 215 A C 1.933 179.612 177.584 0.157 0.000 1.181 215 A CA 2.005 54.115 52.037 0.122 0.000 0.623 215 A CB -0.704 18.347 19.000 0.086 0.000 0.818 215 A HN 0.543 nan 8.150 nan 0.000 0.443 216 D N -0.856 119.708 120.400 0.272 0.000 2.104 216 D HA -0.199 4.442 4.640 0.002 0.000 0.194 216 D C 1.750 178.200 176.300 0.251 0.000 0.994 216 D CA 1.606 55.818 54.000 0.353 0.000 0.830 216 D CB -0.387 40.739 40.800 0.544 0.000 0.959 216 D HN 0.381 nan 8.370 nan 0.000 0.452 217 F N 1.621 121.494 119.950 -0.129 0.000 2.069 217 F HA -0.179 4.349 4.527 0.002 0.000 0.298 217 F C 2.110 177.737 175.800 -0.287 0.000 1.113 217 F CA 1.511 59.042 58.000 -0.781 0.000 1.214 217 F CB -0.149 38.145 39.000 -1.176 0.000 0.978 217 F HN -0.169 nan 8.300 nan 0.000 0.474 218 K N 0.788 121.085 120.400 -0.171 0.000 2.097 218 K HA -0.093 4.228 4.320 0.002 0.000 0.206 218 K C 2.307 178.782 176.600 -0.209 0.000 1.049 218 K CA 1.225 57.384 56.287 -0.214 0.000 0.933 218 K CB -1.148 31.346 32.500 -0.011 0.000 0.717 218 K HN 0.429 nan 8.250 nan 0.000 0.442 219 A N 1.258 124.019 122.820 -0.098 0.000 1.930 219 A HA -0.026 4.296 4.320 0.002 0.000 0.217 219 A C 2.406 179.948 177.584 -0.071 0.000 1.175 219 A CA 1.828 53.833 52.037 -0.053 0.000 0.627 219 A CB -0.502 18.514 19.000 0.026 0.000 0.815 219 A HN 0.281 nan 8.150 nan 0.000 0.443 220 A N 0.094 122.878 122.820 -0.061 0.000 1.902 220 A HA -0.023 4.298 4.320 0.002 0.000 0.217 220 A C 2.320 179.837 177.584 -0.111 0.000 1.181 220 A CA 2.217 54.285 52.037 0.053 0.000 0.623 220 A CB -1.271 17.866 19.000 0.228 0.000 0.818 220 A HN 1.140 nan 8.150 nan 0.000 0.443 221 V N -2.364 117.300 119.914 -0.417 0.000 2.515 221 V HA -0.034 4.087 4.120 0.002 0.000 0.250 221 V C 2.496 178.306 176.094 -0.473 0.000 1.058 221 V CA 1.724 63.661 62.300 -0.604 0.000 1.064 221 V CB -1.516 29.953 31.823 -0.590 0.000 0.675 221 V HN 0.508 nan 8.190 nan 0.000 0.461 222 A N 0.933 123.558 122.820 -0.325 0.000 1.877 222 A HA -0.163 4.158 4.320 0.002 0.000 0.216 222 A C 2.430 179.878 177.584 -0.227 0.000 1.186 222 A CA 1.973 53.855 52.037 -0.259 0.000 0.620 222 A CB -0.616 18.280 19.000 -0.174 0.000 0.822 222 A HN 0.561 nan 8.150 nan 0.000 0.443 223 R N -0.621 119.788 120.500 -0.152 0.000 2.152 223 R HA -0.027 4.314 4.340 0.002 0.000 0.232 223 R C 2.029 178.258 176.300 -0.118 0.000 1.117 223 R CA 0.955 57.001 56.100 -0.091 0.000 0.981 223 R CB -0.340 29.958 30.300 -0.004 0.000 0.870 223 R HN 0.498 nan 8.270 nan 0.000 0.451 224 A N 0.016 122.713 122.820 -0.204 0.000 2.238 224 A HA 0.206 4.527 4.320 0.002 0.000 0.208 224 A C 1.367 178.742 177.584 -0.347 0.000 1.177 224 A CA 0.786 52.691 52.037 -0.221 0.000 0.804 224 A CB 0.023 18.762 19.000 -0.436 0.000 0.823 224 A HN 0.433 nan 8.150 nan 0.000 0.482 225 G N -1.178 107.346 108.800 -0.461 0.000 2.141 225 G HA2 -0.186 3.775 3.960 0.002 0.000 0.231 225 G HA3 -0.186 3.775 3.960 0.002 0.000 0.231 225 G C -0.018 174.242 174.900 -1.067 0.000 0.984 225 G CA 0.257 44.971 45.100 -0.644 0.000 0.660 225 G HN 0.739 nan 8.290 nan 0.000 0.525 226 H N -0.381 118.242 119.070 -0.744 0.000 2.439 226 H HA 0.207 4.764 4.556 0.002 0.000 0.230 226 H C -1.911 172.971 175.328 -0.743 0.000 1.420 226 H CA -0.719 54.722 56.048 -1.011 0.000 1.305 226 H CB 1.499 29.900 29.762 -2.269 0.000 1.667 226 H HN 0.244 nan 8.280 nan 0.000 0.515 227 P HA -0.173 nan 4.420 nan 0.000 0.222 227 P C 1.427 178.633 177.300 -0.157 0.000 1.147 227 P CA 1.095 64.043 63.100 -0.253 0.000 0.790 227 P CB 0.432 32.014 31.700 -0.196 0.000 0.780 228 E N -1.353 118.764 120.200 -0.139 0.000 2.427 228 E HA -0.123 4.228 4.350 0.002 0.000 0.196 228 E C 0.283 176.969 176.600 0.144 0.000 1.028 228 E CA 0.117 56.512 56.400 -0.009 0.000 0.864 228 E CB -0.817 28.885 29.700 0.004 0.000 0.813 228 E HN 0.164 nan 8.360 nan 0.000 0.514 229 W N 2.606 123.884 121.300 -0.035 0.000 2.223 229 W HA 0.130 4.791 4.660 0.002 0.000 0.334 229 W C 0.788 177.375 176.519 0.114 0.000 1.334 229 W CA -0.348 57.001 57.345 0.006 0.000 1.246 229 W CB 0.229 29.659 29.460 -0.050 0.000 1.184 229 W HN -0.050 nan 8.180 nan 0.000 0.563 230 E N 2.195 122.600 120.200 0.342 0.000 2.249 230 E HA 0.382 4.733 4.350 0.002 0.000 0.263 230 E C -0.094 176.494 176.600 -0.019 0.000 0.950 230 E CA -1.241 55.294 56.400 0.224 0.000 0.827 230 E CB 1.636 31.383 29.700 0.079 0.000 1.220 230 E HN 0.213 nan 8.360 nan 0.000 0.411 231 L N 1.910 122.913 121.223 -0.366 0.000 2.499 231 L HA 0.056 4.397 4.340 0.002 0.000 0.281 231 L C -1.934 174.565 176.870 -0.618 0.000 1.234 231 L CA -1.298 53.011 54.840 -0.884 0.000 0.839 231 L CB -0.382 41.146 42.059 -0.885 0.000 1.104 231 L HN 0.141 nan 8.230 nan 0.000 0.500 232 P HA -0.027 nan 4.420 nan 0.000 0.265 232 P C -0.673 176.461 177.300 -0.277 0.000 1.193 232 P CA 0.145 62.881 63.100 -0.606 0.000 0.765 232 P CB 0.403 31.486 31.700 -1.029 0.000 0.823 233 D N 0.429 120.721 120.400 -0.179 0.000 2.503 233 D HA -0.002 4.639 4.640 0.002 0.000 0.218 233 D C -0.030 176.217 176.300 -0.088 0.000 1.183 233 D CA 0.011 53.941 54.000 -0.116 0.000 0.827 233 D CB -0.262 40.487 40.800 -0.084 0.000 1.034 233 D HN 0.262 nan 8.370 nan 0.000 0.510 234 D N -0.208 120.151 120.400 -0.070 0.000 2.650 234 D HA 0.276 4.918 4.640 0.002 0.000 0.265 234 D C 0.811 177.114 176.300 0.006 0.000 1.339 234 D CA -0.424 53.563 54.000 -0.021 0.000 0.816 234 D CB 0.064 40.868 40.800 0.006 0.000 1.091 234 D HN 0.127 nan 8.370 nan 0.000 0.483 235 A N 0.201 122.983 122.820 -0.064 0.000 2.345 235 A HA 0.643 4.964 4.320 0.002 0.000 0.225 235 A C 1.422 178.998 177.584 -0.013 0.000 1.243 235 A CA 0.370 52.372 52.037 -0.060 0.000 0.875 235 A CB -0.469 18.386 19.000 -0.242 0.000 0.929 235 A HN 0.619 nan 8.150 nan 0.000 0.502 236 G N -0.064 108.709 108.800 -0.046 0.000 2.598 236 G HA2 -0.226 3.735 3.960 0.002 0.000 0.244 236 G HA3 -0.226 3.735 3.960 0.002 0.000 0.244 236 G C -0.220 174.611 174.900 -0.115 0.000 1.302 236 G CA 0.249 45.316 45.100 -0.054 0.000 0.903 236 G HN 0.606 nan 8.290 nan 0.000 0.575 237 K N -1.424 118.917 120.400 -0.100 0.000 2.378 237 K HA 0.573 4.894 4.320 0.002 0.000 0.244 237 K C 0.929 177.499 176.600 -0.050 0.000 1.039 237 K CA -0.857 55.339 56.287 -0.151 0.000 0.863 237 K CB 1.278 33.734 32.500 -0.074 0.000 1.326 237 K HN 0.379 nan 8.250 nan 0.000 0.460 238 Y N 0.926 121.278 120.300 0.087 0.000 2.096 238 Y HA -0.273 4.278 4.550 0.002 0.000 0.278 238 Y C 1.298 177.342 175.900 0.240 0.000 1.192 238 Y CA 1.959 60.187 58.100 0.213 0.000 1.143 238 Y CB -0.459 38.173 38.460 0.285 0.000 0.963 238 Y HN 0.601 nan 8.280 nan 0.000 0.505 239 N N -0.366 118.492 118.700 0.264 0.000 2.268 239 N HA 0.008 4.749 4.740 0.002 0.000 0.204 239 N C -0.566 174.982 175.510 0.064 0.000 1.124 239 N CA -0.260 52.862 53.050 0.120 0.000 0.838 239 N CB 0.181 38.691 38.487 0.038 0.000 0.994 239 N HN 0.182 nan 8.380 nan 0.000 0.489 240 D N 0.922 121.352 120.400 0.050 0.000 2.360 240 D HA 0.064 4.705 4.640 0.002 0.000 0.242 240 D C 0.382 176.645 176.300 -0.061 0.000 1.184 240 D CA -0.099 53.895 54.000 -0.010 0.000 0.930 240 D CB 1.319 42.100 40.800 -0.031 0.000 1.161 240 D HN -0.105 nan 8.370 nan 0.000 0.447 241 V N -1.165 118.679 119.914 -0.117 0.000 2.713 241 V HA 0.353 4.474 4.120 0.002 0.000 0.307 241 V C -1.974 173.866 176.094 -0.423 0.000 1.052 241 V CA -1.476 60.632 62.300 -0.320 0.000 0.967 241 V CB 1.547 33.299 31.823 -0.119 0.000 1.019 241 V HN 0.298 nan 8.190 nan 0.000 0.459 242 P HA -0.137 nan 4.420 nan 0.000 0.217 242 P C 1.329 178.529 177.300 -0.167 0.000 1.150 242 P CA 1.612 64.434 63.100 -0.463 0.000 0.832 242 P CB 0.065 31.388 31.700 -0.628 0.000 0.787 243 E N 0.469 120.575 120.200 -0.156 0.000 2.418 243 E HA -0.085 4.266 4.350 0.002 0.000 0.197 243 E C 1.394 177.978 176.600 -0.026 0.000 1.026 243 E CA 1.204 57.575 56.400 -0.050 0.000 0.862 243 E CB -0.872 28.812 29.700 -0.027 0.000 0.799 243 E HN 0.318 nan 8.360 nan 0.000 0.518 244 S N 0.531 116.206 115.700 -0.042 0.000 2.603 244 S HA -0.010 4.461 4.470 0.002 0.000 0.220 244 S C 0.909 175.509 174.600 0.001 0.000 0.967 244 S CA 0.236 58.424 58.200 -0.019 0.000 0.920 244 S CB -0.499 62.684 63.200 -0.028 0.000 0.773 244 S HN 0.361 nan 8.310 nan 0.000 0.529 245 T N -2.958 111.611 114.554 0.025 0.000 2.885 245 T HA 0.692 5.044 4.350 0.002 0.000 0.285 245 T C 1.251 175.984 174.700 0.057 0.000 1.019 245 T CA -0.239 61.895 62.100 0.058 0.000 1.010 245 T CB 1.399 70.351 68.868 0.139 0.000 1.022 245 T HN 0.046 nan 8.240 nan 0.000 0.466 246 G N 0.630 109.452 108.800 0.038 0.000 2.432 246 G HA2 -0.101 3.860 3.960 0.002 0.000 0.219 246 G HA3 -0.101 3.860 3.960 0.002 0.000 0.219 246 G C 0.961 175.863 174.900 0.004 0.000 1.135 246 G CA 0.239 45.350 45.100 0.018 0.000 0.767 246 G HN 0.712 nan 8.290 nan 0.000 0.550 247 F N 0.160 120.018 119.950 -0.153 0.000 2.163 247 F HA 0.183 4.711 4.527 0.002 0.000 0.297 247 F C 1.731 177.345 175.800 -0.310 0.000 1.094 247 F CA 1.059 58.872 58.000 -0.312 0.000 1.290 247 F CB 0.188 38.847 39.000 -0.568 0.000 1.017 247 F HN 0.115 nan 8.300 nan 0.000 0.483 248 F N 0.332 120.320 119.950 0.063 0.000 2.704 248 F HA 0.179 4.707 4.527 0.002 0.000 0.304 248 F C 0.958 176.688 175.800 -0.116 0.000 1.094 248 F CA -0.489 57.406 58.000 -0.175 0.000 1.275 248 F CB -0.701 38.168 39.000 -0.219 0.000 1.073 248 F HN -0.259 nan 8.300 nan 0.000 0.586 249 K N 0.425 120.901 120.400 0.127 0.000 2.286 249 K HA 0.153 4.475 4.320 0.002 0.000 0.256 249 K C 0.665 177.374 176.600 0.183 0.000 0.999 249 K CA -0.292 56.057 56.287 0.103 0.000 0.908 249 K CB 0.479 33.013 32.500 0.057 0.000 0.981 249 K HN -0.053 nan 8.250 nan 0.000 0.500 250 S N 1.579 117.362 115.700 0.139 0.000 2.593 250 S HA -0.072 4.399 4.470 0.002 0.000 0.300 250 S C -0.003 174.638 174.600 0.070 0.000 1.267 250 S CA 0.309 58.588 58.200 0.132 0.000 1.065 250 S CB -0.664 62.582 63.200 0.078 0.000 0.807 250 S HN 0.850 nan 8.310 nan 0.000 0.499 251 N N 1.437 120.147 118.700 0.017 0.000 2.753 251 N HA -0.140 4.601 4.740 0.002 0.000 0.251 251 N C 0.305 175.765 175.510 -0.083 0.000 1.097 251 N CA 1.262 54.273 53.050 -0.064 0.000 0.786 251 N CB -1.788 36.674 38.487 -0.040 0.000 1.137 251 N HN 0.741 nan 8.380 nan 0.000 0.566 252 G N -0.707 108.074 108.800 -0.032 0.000 2.508 252 G HA2 0.286 4.247 3.960 0.002 0.000 0.278 252 G HA3 0.286 4.247 3.960 0.002 0.000 0.278 252 G C 1.073 175.844 174.900 -0.216 0.000 1.389 252 G CA 0.562 45.624 45.100 -0.064 0.000 1.050 252 G HN 0.124 nan 8.290 nan 0.000 0.522 253 T N -0.107 114.254 114.554 -0.322 0.000 2.881 253 T HA -0.167 4.185 4.350 0.002 0.000 0.270 253 T C 2.014 176.284 174.700 -0.717 0.000 1.068 253 T CA 1.961 63.778 62.100 -0.472 0.000 1.131 253 T CB -0.414 68.223 68.868 -0.385 0.000 0.871 253 T HN 0.596 nan 8.240 nan 0.000 0.479 254 Y N 1.940 121.518 120.300 -1.204 0.000 2.384 254 Y HA 0.003 4.554 4.550 0.002 0.000 0.289 254 Y C 1.931 177.636 175.900 -0.325 0.000 1.152 254 Y CA 0.263 57.810 58.100 -0.921 0.000 1.258 254 Y CB -1.101 36.977 38.460 -0.636 0.000 0.979 254 Y HN 0.186 nan 8.280 nan 0.000 0.549 255 V N -1.532 117.963 119.914 -0.698 0.000 3.621 255 V HA 0.235 4.356 4.120 0.002 0.000 0.285 255 V C 0.800 176.722 176.094 -0.285 0.000 1.346 255 V CA 0.104 62.094 62.300 -0.517 0.000 1.104 255 V CB -1.290 30.160 31.823 -0.622 0.000 0.913 255 V HN 0.479 nan 8.190 nan 0.000 0.432 256 T N -2.494 111.896 114.554 -0.273 0.000 2.828 256 T HA 0.281 4.632 4.350 0.002 0.000 0.290 256 T C 0.979 175.584 174.700 -0.159 0.000 1.019 256 T CA -0.052 61.930 62.100 -0.197 0.000 1.031 256 T CB 1.256 69.992 68.868 -0.220 0.000 1.001 256 T HN 0.241 nan 8.240 nan 0.000 0.531 257 E N 0.662 120.797 120.200 -0.109 0.000 2.097 257 E HA -0.176 4.175 4.350 0.002 0.000 0.196 257 E C 1.964 178.412 176.600 -0.253 0.000 1.000 257 E CA 1.465 57.836 56.400 -0.049 0.000 0.804 257 E CB -0.349 29.392 29.700 0.068 0.000 0.740 257 E HN 0.842 nan 8.360 nan 0.000 0.454 258 K N 0.166 120.180 120.400 -0.644 0.000 2.026 258 K HA -0.117 4.204 4.320 0.002 0.000 0.208 258 K C 2.185 178.476 176.600 -0.514 0.000 1.048 258 K CA 1.631 57.119 56.287 -1.333 0.000 0.929 258 K CB -0.399 31.248 32.500 -1.422 0.000 0.713 258 K HN 0.157 nan 8.250 nan 0.000 0.439 259 G N 0.945 109.571 108.800 -0.290 0.000 2.408 259 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 259 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 259 G C 1.267 176.205 174.900 0.063 0.000 1.150 259 G CA 0.592 45.651 45.100 -0.069 0.000 0.776 259 G HN 0.281 nan 8.290 nan 0.000 0.542 260 K N -0.585 119.830 120.400 0.026 0.000 2.097 260 K HA -0.002 4.319 4.320 0.002 0.000 0.205 260 K C 2.106 178.809 176.600 0.172 0.000 1.050 260 K CA 0.882 57.252 56.287 0.139 0.000 0.938 260 K CB -0.275 32.316 32.500 0.153 0.000 0.718 260 K HN 0.341 nan 8.250 nan 0.000 0.442 261 F N 1.068 121.059 119.950 0.069 0.000 2.102 261 F HA -0.246 4.282 4.527 0.002 0.000 0.298 261 F C 2.090 178.030 175.800 0.232 0.000 1.105 261 F CA 1.318 59.424 58.000 0.177 0.000 1.239 261 F CB -0.322 38.827 39.000 0.248 0.000 0.991 261 F HN -0.031 nan 8.300 nan 0.000 0.474 262 F N 0.923 121.036 119.950 0.272 0.000 2.095 262 F HA -0.240 4.289 4.527 0.002 0.000 0.298 262 F C 1.857 177.702 175.800 0.075 0.000 1.104 262 F CA 1.975 60.108 58.000 0.222 0.000 1.232 262 F CB -0.832 38.134 39.000 -0.056 0.000 0.987 262 F HN -0.024 nan 8.300 nan 0.000 0.475 263 L N -0.416 120.575 121.223 -0.388 0.000 2.093 263 L HA -0.209 4.132 4.340 0.002 0.000 0.208 263 L C 2.364 178.939 176.870 -0.492 0.000 1.085 263 L CA 1.721 56.133 54.840 -0.714 0.000 0.755 263 L CB -1.125 40.294 42.059 -1.067 0.000 0.904 263 L HN 0.179 nan 8.230 nan 0.000 0.435 264 T N -1.317 113.128 114.554 -0.181 0.000 2.708 264 T HA -0.258 4.093 4.350 0.002 0.000 0.266 264 T C 1.344 176.002 174.700 -0.069 0.000 1.037 264 T CA 1.628 63.747 62.100 0.031 0.000 1.146 264 T CB -0.420 68.464 68.868 0.026 0.000 0.865 264 T HN 0.535 nan 8.240 nan 0.000 0.435 265 W N 0.815 121.921 121.300 -0.323 0.000 2.355 265 W HA -0.203 4.458 4.660 0.002 0.000 0.309 265 W C 2.112 178.562 176.519 -0.115 0.000 1.206 265 W CA 0.899 58.115 57.345 -0.215 0.000 1.284 265 W CB -0.611 28.775 29.460 -0.124 0.000 1.145 265 W HN 0.264 nan 8.180 nan 0.000 0.502 266 Y N 1.836 121.859 120.300 -0.460 0.000 2.163 266 Y HA -0.229 4.322 4.550 0.002 0.000 0.288 266 Y C 2.931 178.631 175.900 -0.333 0.000 1.136 266 Y CA 2.880 60.588 58.100 -0.653 0.000 1.147 266 Y CB -0.959 36.994 38.460 -0.846 0.000 0.987 266 Y HN 0.068 nan 8.280 nan 0.000 0.509 267 S N -0.665 114.939 115.700 -0.160 0.000 2.387 267 S HA -0.183 4.288 4.470 0.002 0.000 0.226 267 S C 1.718 176.246 174.600 -0.120 0.000 1.026 267 S CA 1.298 59.449 58.200 -0.082 0.000 0.972 267 S CB -0.975 62.280 63.200 0.092 0.000 0.814 267 S HN 0.637 nan 8.310 nan 0.000 0.477 268 N N 1.588 120.198 118.700 -0.150 0.000 2.223 268 N HA -0.067 4.674 4.740 0.002 0.000 0.185 268 N C 1.557 176.950 175.510 -0.195 0.000 1.016 268 N CA 1.020 53.984 53.050 -0.144 0.000 0.863 268 N CB -0.076 38.335 38.487 -0.127 0.000 0.983 268 N HN 0.262 nan 8.380 nan 0.000 0.429 269 K N 1.271 121.466 120.400 -0.341 0.000 2.063 269 K HA -0.104 4.218 4.320 0.002 0.000 0.208 269 K C 1.982 178.462 176.600 -0.200 0.000 1.048 269 K CA 0.893 56.995 56.287 -0.309 0.000 0.928 269 K CB -0.591 31.656 32.500 -0.423 0.000 0.713 269 K HN 0.316 nan 8.250 nan 0.000 0.442 270 L N 0.393 121.474 121.223 -0.237 0.000 2.109 270 L HA -0.107 4.234 4.340 0.002 0.000 0.207 270 L C 2.463 179.315 176.870 -0.031 0.000 1.086 270 L CA 0.658 55.392 54.840 -0.176 0.000 0.760 270 L CB -0.474 41.444 42.059 -0.236 0.000 0.910 270 L HN 0.075 nan 8.230 nan 0.000 0.437 271 L N -0.076 121.128 121.223 -0.032 0.000 2.012 271 L HA -0.255 4.086 4.340 0.002 0.000 0.210 271 L C 2.400 179.279 176.870 0.015 0.000 1.073 271 L CA 1.303 56.144 54.840 0.002 0.000 0.748 271 L CB -0.616 41.441 42.059 -0.004 0.000 0.891 271 L HN 0.385 nan 8.230 nan 0.000 0.431 272 N N -1.169 117.534 118.700 0.006 0.000 2.216 272 N HA -0.194 4.547 4.740 0.002 0.000 0.183 272 N C 1.791 177.334 175.510 0.055 0.000 1.017 272 N CA 1.112 54.177 53.050 0.024 0.000 0.861 272 N CB -0.390 38.103 38.487 0.009 0.000 0.986 272 N HN 0.416 nan 8.380 nan 0.000 0.428 273 H N 0.322 119.362 119.070 -0.049 0.000 2.290 273 H HA -0.044 4.513 4.556 0.002 0.000 0.298 273 H C 2.025 177.335 175.328 -0.030 0.000 1.087 273 H CA 2.301 58.328 56.048 -0.034 0.000 1.291 273 H CB -0.614 29.115 29.762 -0.054 0.000 1.369 273 H HN 0.205 nan 8.280 nan 0.000 0.492 274 G N -0.547 108.235 108.800 -0.030 0.000 2.418 274 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 274 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 274 G C 1.569 176.397 174.900 -0.120 0.000 1.158 274 G CA 0.973 46.005 45.100 -0.112 0.000 0.771 274 G HN 0.515 nan 8.290 nan 0.000 0.545 275 D N 0.227 120.611 120.400 -0.027 0.000 2.097 275 D HA -0.084 4.557 4.640 0.002 0.000 0.195 275 D C 2.647 178.951 176.300 0.006 0.000 0.989 275 D CA 1.101 55.135 54.000 0.057 0.000 0.827 275 D CB -0.166 40.700 40.800 0.110 0.000 0.966 275 D HN 0.417 nan 8.370 nan 0.000 0.456 276 Q N -0.566 119.222 119.800 -0.021 0.000 2.119 276 Q HA -0.015 4.326 4.340 0.002 0.000 0.201 276 Q C 2.410 178.369 176.000 -0.069 0.000 0.972 276 Q CA 0.830 56.621 55.803 -0.020 0.000 0.847 276 Q CB 0.118 28.851 28.738 -0.009 0.000 0.903 276 Q HN 0.404 nan 8.270 nan 0.000 0.433 277 I N 0.250 120.734 120.570 -0.143 0.000 2.406 277 I HA -0.225 3.946 4.170 0.002 0.000 0.249 277 I C 1.946 177.975 176.117 -0.146 0.000 1.122 277 I CA 0.755 61.967 61.300 -0.146 0.000 1.431 277 I CB -0.066 37.791 38.000 -0.238 0.000 1.087 277 I HN 0.181 nan 8.210 nan 0.000 0.424 278 L N 0.339 121.406 121.223 -0.259 0.000 2.131 278 L HA -0.234 4.107 4.340 0.002 0.000 0.210 278 L C 2.082 178.787 176.870 -0.275 0.000 1.092 278 L CA 1.098 55.692 54.840 -0.410 0.000 0.759 278 L CB -0.642 40.852 42.059 -0.943 0.000 0.903 278 L HN 0.269 nan 8.230 nan 0.000 0.435 279 D N -0.088 120.249 120.400 -0.106 0.000 2.123 279 D HA -0.184 4.457 4.640 0.002 0.000 0.196 279 D C 2.156 178.488 176.300 0.053 0.000 0.992 279 D CA 1.128 55.181 54.000 0.089 0.000 0.833 279 D CB -0.008 40.854 40.800 0.105 0.000 0.954 279 D HN 0.302 nan 8.370 nan 0.000 0.455 280 E N 0.515 120.725 120.200 0.017 0.000 2.152 280 E HA -0.045 4.307 4.350 0.002 0.000 0.192 280 E C 2.081 178.719 176.600 0.063 0.000 0.983 280 E CA 0.611 57.030 56.400 0.032 0.000 0.818 280 E CB -0.255 29.455 29.700 0.017 0.000 0.758 280 E HN 0.217 nan 8.360 nan 0.000 0.467 281 A N 1.622 124.489 122.820 0.078 0.000 1.898 281 A HA -0.200 4.121 4.320 0.002 0.000 0.216 281 A C 1.957 179.683 177.584 0.237 0.000 1.181 281 A CA 1.725 53.878 52.037 0.194 0.000 0.620 281 A CB -0.687 18.395 19.000 0.137 0.000 0.819 281 A HN 0.216 nan 8.150 nan 0.000 0.442 282 N N -0.121 118.670 118.700 0.152 0.000 2.120 282 N HA -0.119 4.622 4.740 0.002 0.000 0.188 282 N C 1.663 177.255 175.510 0.137 0.000 1.024 282 N CA 1.628 54.783 53.050 0.174 0.000 0.852 282 N CB -0.195 38.406 38.487 0.191 0.000 1.003 282 N HN 0.529 nan 8.380 nan 0.000 0.424 283 K N 0.411 120.865 120.400 0.091 0.000 2.057 283 K HA -0.004 4.317 4.320 0.002 0.000 0.207 283 K C 2.078 178.679 176.600 0.002 0.000 1.049 283 K CA 1.239 57.554 56.287 0.047 0.000 0.931 283 K CB -0.162 32.358 32.500 0.032 0.000 0.714 283 K HN 0.169 nan 8.250 nan 0.000 0.440 284 A N 0.457 123.253 122.820 -0.040 0.000 1.933 284 A HA -0.102 4.220 4.320 0.002 0.000 0.218 284 A C 1.491 178.832 177.584 -0.405 0.000 1.175 284 A CA 1.273 53.158 52.037 -0.253 0.000 0.628 284 A CB -0.379 18.384 19.000 -0.395 0.000 0.814 284 A HN 0.243 nan 8.150 nan 0.000 0.444 285 F N -1.162 118.813 119.950 0.042 0.000 2.664 285 F HA 0.331 4.858 4.527 0.001 0.000 0.303 285 F C 0.422 176.242 175.800 0.034 0.000 1.092 285 F CA -1.029 56.995 58.000 0.040 0.000 1.305 285 F CB -0.060 38.967 39.000 0.045 0.000 1.054 285 F HN 0.070 nan 8.300 nan 0.000 0.565 286 L N 1.524 122.823 121.223 0.127 0.000 2.601 286 L HA 0.353 4.694 4.340 0.002 0.000 0.277 286 L C 0.735 177.650 176.870 0.075 0.000 1.219 286 L CA 0.831 55.728 54.840 0.095 0.000 0.915 286 L CB -0.680 41.414 42.059 0.059 0.000 1.160 286 L HN 0.431 nan 8.230 nan 0.000 0.494 290 V N 0.821 120.759 119.914 0.041 0.000 3.147 290 V HA 0.504 4.625 4.120 0.002 0.000 0.306 290 V C -1.373 174.719 176.094 -0.003 0.000 1.209 290 V CA -0.742 61.560 62.300 0.003 0.000 1.023 290 V CB 2.464 34.252 31.823 -0.058 0.000 1.059 290 V HN 0.377 nan 8.190 nan 0.000 0.435 291 K N 3.357 123.751 120.400 -0.010 0.000 2.166 291 K HA 0.682 5.003 4.320 0.002 0.000 0.245 291 K C -1.232 175.325 176.600 -0.070 0.000 0.967 291 K CA -0.674 55.606 56.287 -0.012 0.000 0.863 291 K CB 1.864 34.377 32.500 0.021 0.000 1.107 291 K HN 0.482 nan 8.250 nan 0.000 0.436 292 L N 1.252 122.445 121.223 -0.050 0.000 2.343 292 L HA 0.643 4.984 4.340 0.002 0.000 0.275 292 L C -0.212 176.624 176.870 -0.058 0.000 1.056 292 L CA -0.690 54.103 54.840 -0.079 0.000 0.804 292 L CB 1.600 43.636 42.059 -0.038 0.000 1.203 292 L HN 0.717 nan 8.230 nan 0.000 0.440 293 A N 2.934 125.709 122.820 -0.075 0.000 2.539 293 A HA 0.865 5.186 4.320 0.002 0.000 0.296 293 A C -0.967 176.582 177.584 -0.058 0.000 1.073 293 A CA -0.534 51.473 52.037 -0.050 0.000 0.700 293 A CB 1.948 20.926 19.000 -0.036 0.000 1.296 293 A HN 0.714 nan 8.150 nan 0.000 0.405 294 I N -1.973 118.576 120.570 -0.036 0.000 3.002 294 I HA 0.726 4.897 4.170 0.002 0.000 0.310 294 I C -0.818 175.295 176.117 -0.006 0.000 1.087 294 I CA -0.997 60.283 61.300 -0.034 0.000 1.017 294 I CB 2.320 40.301 38.000 -0.031 0.000 1.226 294 I HN 0.469 nan 8.210 nan 0.000 0.443 295 K N 2.953 123.349 120.400 -0.008 0.000 2.244 295 K HA 0.663 4.984 4.320 0.002 0.000 0.260 295 K C -1.410 175.227 176.600 0.062 0.000 0.951 295 K CA -0.831 55.466 56.287 0.017 0.000 0.826 295 K CB 2.640 35.127 32.500 -0.021 0.000 1.108 295 K HN 0.443 nan 8.250 nan 0.000 0.433 296 V N 1.781 121.766 119.914 0.118 0.000 2.417 296 V HA 0.170 4.291 4.120 0.002 0.000 0.291 296 V C 0.159 176.351 176.094 0.163 0.000 1.024 296 V CA -0.698 61.719 62.300 0.196 0.000 0.861 296 V CB 1.683 33.617 31.823 0.185 0.000 0.985 296 V HN 0.799 nan 8.190 nan 0.000 0.436 297 S N 3.341 119.187 115.700 0.243 0.000 2.576 297 S HA 0.446 4.917 4.470 0.002 0.000 0.276 297 S C 0.604 175.232 174.600 0.046 0.000 1.339 297 S CA -0.015 58.278 58.200 0.155 0.000 1.039 297 S CB 0.798 64.188 63.200 0.316 0.000 0.902 297 S HN 1.080 nan 8.310 nan 0.000 0.516 298 G N 4.448 113.118 108.800 -0.216 0.000 2.546 298 G HA2 0.448 4.409 3.960 0.002 0.000 0.320 298 G HA3 0.448 4.409 3.960 0.002 0.000 0.320 298 G C -0.216 174.666 174.900 -0.029 0.000 0.984 298 G CA -0.495 44.447 45.100 -0.263 0.000 1.183 298 G HN 0.678 nan 8.290 nan 0.000 0.443 299 I N 4.204 124.735 120.570 -0.066 0.000 2.268 299 I HA 0.129 4.300 4.170 0.002 0.000 0.290 299 I C 1.032 176.919 176.117 -0.383 0.000 1.125 299 I CA -0.611 60.342 61.300 -0.578 0.000 1.236 299 I CB -0.137 37.586 38.000 -0.462 0.000 1.469 299 I HN 0.751 nan 8.210 nan 0.000 0.512 300 H N 2.999 121.997 119.070 -0.120 0.000 2.544 300 H HA 0.041 4.598 4.556 0.002 0.000 0.269 300 H C 0.264 175.698 175.328 0.176 0.000 0.970 300 H CA -0.649 55.448 56.048 0.082 0.000 1.219 300 H CB -0.451 29.381 29.762 0.117 0.000 1.421 300 H HN 0.519 nan 8.280 nan 0.000 0.555 301 W N -0.121 121.069 121.300 -0.184 0.000 2.238 301 W HA 0.301 4.962 4.660 0.002 0.000 0.321 301 W C -0.513 175.883 176.519 -0.205 0.000 1.293 301 W CA -1.270 55.886 57.345 -0.315 0.000 1.204 301 W CB 0.217 29.352 29.460 -0.541 0.000 1.167 301 W HN 0.333 nan 8.180 nan 0.000 0.553 302 W N 0.393 121.739 121.300 0.077 0.000 2.303 302 W HA -0.382 4.279 4.660 0.002 0.000 0.267 302 W C 1.413 177.842 176.519 -0.149 0.000 1.054 302 W CA 0.658 57.962 57.345 -0.067 0.000 0.501 302 W CB -2.431 26.938 29.460 -0.153 0.000 2.076 302 W HN 0.695 nan 8.180 nan 0.000 1.317 303 Y N 1.401 121.665 120.300 -0.060 0.000 2.256 303 Y HA -0.154 4.397 4.550 0.002 0.000 0.288 303 Y C 2.071 177.794 175.900 -0.295 0.000 1.155 303 Y CA 2.377 60.384 58.100 -0.155 0.000 1.203 303 Y CB -0.093 38.402 38.460 0.058 0.000 0.980 303 Y HN -0.017 nan 8.280 nan 0.000 0.530 304 K N 0.403 120.806 120.400 0.004 0.000 2.458 304 K HA 0.121 4.442 4.320 0.002 0.000 0.194 304 K C -0.209 176.365 176.600 -0.043 0.000 1.024 304 K CA 0.356 56.642 56.287 -0.003 0.000 1.108 304 K CB 0.090 32.632 32.500 0.070 0.000 0.846 304 K HN 0.163 nan 8.250 nan 0.000 0.518 305 V N -1.787 118.074 119.914 -0.089 0.000 2.919 305 V HA 0.194 4.315 4.120 0.002 0.000 0.316 305 V C 1.077 177.117 176.094 -0.090 0.000 1.077 305 V CA -0.927 61.365 62.300 -0.012 0.000 0.977 305 V CB 1.871 33.767 31.823 0.122 0.000 1.039 305 V HN 0.222 nan 8.190 nan 0.000 0.441 306 E N 1.741 121.972 120.200 0.051 0.000 2.268 306 E HA -0.189 4.162 4.350 0.002 0.000 0.195 306 E C 1.135 177.900 176.600 0.276 0.000 0.995 306 E CA 1.525 58.026 56.400 0.170 0.000 0.836 306 E CB -0.344 29.471 29.700 0.190 0.000 0.763 306 E HN 0.883 nan 8.360 nan 0.000 0.491 307 N N 0.748 119.510 118.700 0.102 0.000 2.422 307 N HA -0.147 4.594 4.740 0.002 0.000 0.181 307 N C -0.116 175.436 175.510 0.070 0.000 1.080 307 N CA 0.415 53.409 53.050 -0.094 0.000 0.893 307 N CB -0.506 37.726 38.487 -0.425 0.000 0.973 307 N HN 0.217 nan 8.380 nan 0.000 0.456 308 H N 0.065 119.119 119.070 -0.026 0.000 2.594 308 H HA -0.161 4.396 4.556 0.002 0.000 0.316 308 H C 1.314 176.593 175.328 -0.081 0.000 1.107 308 H CA 0.431 56.486 56.048 0.011 0.000 1.133 308 H CB -1.147 28.640 29.762 0.043 0.000 1.459 308 H HN 0.542 nan 8.280 nan 0.000 0.411 309 A N 0.572 123.226 122.820 -0.277 0.000 1.902 309 A HA -0.014 4.307 4.320 0.002 0.000 0.217 309 A C 2.501 179.793 177.584 -0.486 0.000 1.181 309 A CA 1.792 53.317 52.037 -0.853 0.000 0.623 309 A CB -0.455 17.559 19.000 -1.644 0.000 0.818 309 A HN 0.601 nan 8.150 nan 0.000 0.443 310 A N -0.409 122.276 122.820 -0.226 0.000 1.968 310 A HA -0.089 4.233 4.320 0.002 0.000 0.217 310 A C 1.872 179.360 177.584 -0.160 0.000 1.169 310 A CA 1.482 53.402 52.037 -0.196 0.000 0.638 310 A CB -0.434 18.347 19.000 -0.366 0.000 0.812 310 A HN 0.629 nan 8.150 nan 0.000 0.446 311 E N -0.416 119.765 120.200 -0.032 0.000 2.051 311 E HA -0.196 4.155 4.350 0.002 0.000 0.192 311 E C 1.804 178.512 176.600 0.181 0.000 0.991 311 E CA 1.275 57.775 56.400 0.166 0.000 0.799 311 E CB -0.276 29.622 29.700 0.329 0.000 0.748 311 E HN 0.435 nan 8.360 nan 0.000 0.449 312 L N 0.719 122.062 121.223 0.201 0.000 2.012 312 L HA -0.201 4.140 4.340 0.002 0.000 0.210 312 L C 2.747 179.816 176.870 0.331 0.000 1.073 312 L CA 2.229 57.267 54.840 0.331 0.000 0.748 312 L CB -1.197 41.157 42.059 0.493 0.000 0.891 312 L HN 0.312 nan 8.230 nan 0.000 0.431 313 T N -3.799 110.780 114.554 0.042 0.000 2.915 313 T HA -0.063 4.288 4.350 0.002 0.000 0.269 313 T C 1.817 176.617 174.700 0.166 0.000 1.071 313 T CA 0.776 62.801 62.100 -0.126 0.000 1.132 313 T CB -0.481 68.115 68.868 -0.453 0.000 0.878 313 T HN 0.240 nan 8.240 nan 0.000 0.479 314 A N 1.086 123.957 122.820 0.085 0.000 2.119 314 A HA 0.499 4.820 4.320 0.002 0.000 0.217 314 A C 2.151 179.663 177.584 -0.120 0.000 1.153 314 A CA 0.981 53.005 52.037 -0.022 0.000 0.692 314 A CB -1.088 17.837 19.000 -0.126 0.000 0.799 314 A HN 1.432 nan 8.150 nan 0.000 0.458 315 G N -3.124 105.708 108.800 0.052 0.000 2.163 315 G HA2 -0.198 3.764 3.960 0.002 0.000 0.213 315 G HA3 -0.198 3.764 3.960 0.002 0.000 0.213 315 G C -0.277 174.589 174.900 -0.057 0.000 0.991 315 G CA 0.057 45.142 45.100 -0.025 0.000 0.653 315 G HN 0.368 nan 8.290 nan 0.000 0.518 316 Y N 0.736 121.111 120.300 0.125 0.000 2.504 316 Y HA 0.456 5.008 4.550 0.002 0.000 0.339 316 Y C 0.485 176.409 175.900 0.040 0.000 0.974 316 Y CA -2.053 56.033 58.100 -0.024 0.000 1.232 316 Y CB 0.291 38.704 38.460 -0.078 0.000 1.108 316 Y HN 0.296 nan 8.280 nan 0.000 0.509 317 Y N 4.487 124.801 120.300 0.024 0.000 2.667 317 Y HA 0.216 4.767 4.550 0.002 0.000 0.340 317 Y C -0.257 175.595 175.900 -0.081 0.000 1.303 317 Y CA -0.571 57.547 58.100 0.031 0.000 1.769 317 Y CB -0.108 38.379 38.460 0.045 0.000 1.804 317 Y HN 0.588 nan 8.280 nan 0.000 0.451 318 N N 4.716 123.421 118.700 0.009 0.000 2.446 318 N HA 0.448 5.189 4.740 0.002 0.000 0.265 318 N C -1.613 173.651 175.510 -0.409 0.000 0.975 318 N CA -0.246 52.658 53.050 -0.244 0.000 0.928 318 N CB 0.942 39.272 38.487 -0.263 0.000 1.160 318 N HN 0.561 nan 8.380 nan 0.000 0.495 319 L N 1.833 122.793 121.223 -0.439 0.000 2.230 319 L HA 0.516 4.857 4.340 0.002 0.000 0.255 319 L C 1.035 177.687 176.870 -0.364 0.000 1.039 319 L CA -1.068 53.508 54.840 -0.440 0.000 0.846 319 L CB 1.060 43.081 42.059 -0.063 0.000 1.419 319 L HN 0.420 nan 8.230 nan 0.000 0.435 320 N N 0.707 119.343 118.700 -0.107 0.000 2.381 320 N HA -0.119 4.622 4.740 0.002 0.000 0.182 320 N C 0.297 175.781 175.510 -0.043 0.000 1.025 320 N CA 0.959 53.993 53.050 -0.026 0.000 0.888 320 N CB -0.210 38.319 38.487 0.069 0.000 0.965 320 N HN 0.606 nan 8.380 nan 0.000 0.438 321 D N -1.352 119.012 120.400 -0.059 0.000 2.571 321 D HA 0.110 4.751 4.640 0.002 0.000 0.239 321 D C -0.028 176.209 176.300 -0.105 0.000 1.267 321 D CA -0.229 53.735 54.000 -0.061 0.000 0.823 321 D CB 0.228 41.006 40.800 -0.036 0.000 1.056 321 D HN -0.029 nan 8.370 nan 0.000 0.494 322 R N 0.760 121.165 120.500 -0.157 0.000 2.518 322 R HA 0.162 4.503 4.340 0.002 0.000 0.287 322 R C -1.817 174.350 176.300 -0.222 0.000 1.135 322 R CA -0.484 55.483 56.100 -0.220 0.000 0.967 322 R CB 1.192 31.274 30.300 -0.363 0.000 1.212 322 R HN -0.135 nan 8.270 nan 0.000 0.422 323 D N 2.960 123.263 120.400 -0.162 0.000 2.336 323 D HA 0.142 4.784 4.640 0.002 0.000 0.249 323 D C 0.730 176.919 176.300 -0.185 0.000 1.213 323 D CA 0.308 54.230 54.000 -0.129 0.000 0.870 323 D CB 1.493 42.256 40.800 -0.062 0.000 1.076 323 D HN 0.812 nan 8.370 nan 0.000 0.483 324 G N 2.664 111.285 108.800 -0.298 0.000 2.985 324 G HA2 -0.134 3.827 3.960 0.002 0.000 0.209 324 G HA3 -0.134 3.827 3.960 0.002 0.000 0.209 324 G C 0.622 175.213 174.900 -0.515 0.000 1.165 324 G CA 0.265 45.130 45.100 -0.391 0.000 0.776 324 G HN 0.465 nan 8.290 nan 0.000 0.541 325 Y N -0.768 119.477 120.300 -0.091 0.000 2.559 325 Y HA 0.300 4.852 4.550 0.002 0.000 0.279 325 Y C 2.585 178.409 175.900 -0.127 0.000 1.117 325 Y CA -0.136 57.871 58.100 -0.156 0.000 1.263 325 Y CB -0.032 38.267 38.460 -0.269 0.000 1.230 325 Y HN 0.040 nan 8.280 nan 0.000 0.528 326 R N 0.684 121.199 120.500 0.026 0.000 2.120 326 R HA -0.103 4.239 4.340 0.002 0.000 0.234 326 R C -1.044 175.250 176.300 -0.010 0.000 1.123 326 R CA 1.385 57.484 56.100 -0.000 0.000 0.975 326 R CB -1.060 29.238 30.300 -0.002 0.000 0.866 326 R HN 0.217 nan 8.270 nan 0.000 0.446 327 P HA -0.142 nan 4.420 nan 0.000 0.218 327 P C 0.941 178.240 177.300 -0.003 0.000 1.148 327 P CA 1.294 64.384 63.100 -0.017 0.000 0.822 327 P CB -0.009 31.675 31.700 -0.027 0.000 0.784 328 I N -0.611 119.962 120.570 0.004 0.000 2.179 328 I HA -0.249 3.922 4.170 0.002 0.000 0.242 328 I C 2.375 178.497 176.117 0.008 0.000 1.088 328 I CA 1.513 62.825 61.300 0.019 0.000 1.357 328 I CB -0.997 37.027 38.000 0.040 0.000 1.051 328 I HN -0.086 nan 8.210 nan 0.000 0.409 329 A N 0.922 123.738 122.820 -0.007 0.000 1.883 329 A HA -0.272 4.049 4.320 0.002 0.000 0.217 329 A C 2.456 180.035 177.584 -0.008 0.000 1.186 329 A CA 2.043 54.070 52.037 -0.017 0.000 0.624 329 A CB -0.730 18.252 19.000 -0.032 0.000 0.822 329 A HN 0.369 nan 8.150 nan 0.000 0.444 330 R N -1.151 119.345 120.500 -0.006 0.000 2.081 330 R HA -0.141 4.200 4.340 0.002 0.000 0.235 330 R C 2.264 178.553 176.300 -0.018 0.000 1.131 330 R CA 1.740 57.834 56.100 -0.011 0.000 0.960 330 R CB -0.302 29.992 30.300 -0.010 0.000 0.856 330 R HN 0.526 nan 8.270 nan 0.000 0.436 331 M N 0.811 120.411 119.600 0.000 0.000 2.108 331 M HA -0.167 4.314 4.480 0.002 0.000 0.261 331 M C 1.816 178.149 176.300 0.055 0.000 1.066 331 M CA 1.702 57.015 55.300 0.022 0.000 1.107 331 M CB -0.393 32.233 32.600 0.043 0.000 1.356 331 M HN 0.304 nan 8.290 nan 0.000 0.406 332 L N -0.504 120.748 121.223 0.048 0.000 2.191 332 L HA -0.172 4.170 4.340 0.002 0.000 0.212 332 L C 2.642 179.505 176.870 -0.011 0.000 1.103 332 L CA 1.210 56.089 54.840 0.065 0.000 0.769 332 L CB -0.813 41.259 42.059 0.023 0.000 0.908 332 L HN 0.395 nan 8.230 nan 0.000 0.438 333 S N 0.817 116.479 115.700 -0.063 0.000 2.383 333 S HA -0.225 4.246 4.470 0.002 0.000 0.229 333 S C 2.164 176.584 174.600 -0.299 0.000 1.030 333 S CA 1.591 59.717 58.200 -0.123 0.000 1.002 333 S CB -0.149 63.005 63.200 -0.078 0.000 0.829 333 S HN 0.546 nan 8.310 nan 0.000 0.467 334 R N -0.521 119.773 120.500 -0.343 0.000 2.189 334 R HA -0.014 4.327 4.340 0.002 0.000 0.223 334 R C 1.420 177.281 176.300 -0.732 0.000 1.092 334 R CA 1.590 57.379 56.100 -0.518 0.000 0.989 334 R CB -0.784 29.245 30.300 -0.450 0.000 0.876 334 R HN 0.521 nan 8.270 nan 0.000 0.457 335 H N 0.292 119.170 119.070 -0.320 0.000 2.539 335 H HA 0.084 4.641 4.556 0.002 0.000 0.269 335 H C -0.245 174.982 175.328 -0.169 0.000 0.980 335 H CA 0.529 56.456 56.048 -0.201 0.000 1.152 335 H CB -0.067 29.648 29.762 -0.079 0.000 1.407 335 H HN 0.498 nan 8.280 nan 0.000 0.564 336 H N -0.933 118.160 119.070 0.038 0.000 2.820 336 H HA -0.111 4.446 4.556 0.002 0.000 0.295 336 H C 0.355 175.672 175.328 -0.019 0.000 1.187 336 H CA 0.291 56.336 56.048 -0.005 0.000 1.144 336 H CB -1.499 28.256 29.762 -0.012 0.000 1.354 336 H HN 0.500 nan 8.280 nan 0.000 0.395 337 A N 0.370 123.216 122.820 0.044 0.000 2.295 337 A HA 0.674 4.995 4.320 0.002 0.000 0.318 337 A C 0.393 177.958 177.584 -0.032 0.000 1.134 337 A CA -0.661 51.385 52.037 0.013 0.000 0.827 337 A CB 0.888 19.903 19.000 0.025 0.000 1.136 337 A HN 0.302 nan 8.150 nan 0.000 0.493 338 I N 1.163 121.706 120.570 -0.046 0.000 2.428 338 I HA 0.201 4.372 4.170 0.002 0.000 0.289 338 I C -0.043 176.070 176.117 -0.007 0.000 1.019 338 I CA -0.050 61.225 61.300 -0.042 0.000 1.351 338 I CB 1.180 39.172 38.000 -0.013 0.000 1.412 338 I HN 0.552 nan 8.210 nan 0.000 0.513 339 L N 7.511 128.732 121.223 -0.004 0.000 2.261 339 L HA 0.304 4.645 4.340 0.002 0.000 0.289 339 L C -0.020 176.880 176.870 0.051 0.000 1.059 339 L CA -0.039 54.804 54.840 0.005 0.000 0.816 339 L CB 0.109 42.142 42.059 -0.042 0.000 1.191 339 L HN 0.671 nan 8.230 nan 0.000 0.431 340 N N 4.205 122.948 118.700 0.072 0.000 2.439 340 N HA 0.185 4.926 4.740 0.002 0.000 0.249 340 N C -0.808 174.793 175.510 0.151 0.000 1.003 340 N CA -0.541 52.572 53.050 0.106 0.000 0.942 340 N CB 0.699 39.226 38.487 0.067 0.000 1.115 340 N HN 0.406 nan 8.380 nan 0.000 0.505 341 F N 2.040 121.973 119.950 -0.028 0.000 2.456 341 F HA 0.576 5.104 4.527 0.002 0.000 0.364 341 F C 0.459 176.243 175.800 -0.027 0.000 1.092 341 F CA -0.545 57.416 58.000 -0.066 0.000 1.125 341 F CB 1.410 40.332 39.000 -0.130 0.000 1.543 341 F HN 0.292 nan 8.300 nan 0.000 0.504 342 S N -1.684 113.517 115.700 -0.831 0.000 2.794 342 S HA 0.461 4.932 4.470 0.002 0.000 0.299 342 S C -0.644 173.655 174.600 -0.501 0.000 1.179 342 S CA 0.051 57.915 58.200 -0.561 0.000 0.838 342 S CB 0.749 63.642 63.200 -0.511 0.000 1.206 342 S HN 0.937 nan 8.310 nan 0.000 0.523 343 C N 0.985 120.113 119.300 -0.286 0.000 4.417 343 C HA -0.120 4.341 4.460 0.002 0.000 0.284 343 C C 1.605 176.527 174.990 -0.114 0.000 1.379 343 C CA 0.585 59.484 59.018 -0.199 0.000 1.918 343 C CB -2.929 24.684 27.740 -0.212 0.000 1.280 343 C HN 0.715 nan 8.230 nan 0.000 0.783 344 L N 1.085 122.273 121.223 -0.057 0.000 2.362 344 L HA -0.121 4.220 4.340 0.002 0.000 0.219 344 L C 2.592 179.472 176.870 0.016 0.000 1.134 344 L CA 2.073 56.933 54.840 0.033 0.000 0.807 344 L CB -0.350 41.767 42.059 0.097 0.000 0.927 344 L HN 0.685 nan 8.230 nan 0.000 0.447 345 E N 0.093 120.260 120.200 -0.056 0.000 2.447 345 E HA -0.003 4.348 4.350 0.002 0.000 0.195 345 E C 0.759 177.294 176.600 -0.108 0.000 1.028 345 E CA 0.093 56.438 56.400 -0.092 0.000 0.876 345 E CB 0.149 29.750 29.700 -0.164 0.000 0.885 345 E HN 0.375 nan 8.360 nan 0.000 0.500 346 M N 1.538 121.064 119.600 -0.123 0.000 2.249 346 M HA 0.359 4.840 4.480 0.002 0.000 0.351 346 M C 0.202 176.428 176.300 -0.124 0.000 1.180 346 M CA -0.169 55.034 55.300 -0.161 0.000 1.127 346 M CB 1.463 33.912 32.600 -0.253 0.000 1.546 346 M HN -0.227 nan 8.290 nan 0.000 0.461 347 R N 0.933 121.363 120.500 -0.117 0.000 2.711 347 R HA 0.241 4.582 4.340 0.002 0.000 0.284 347 R C -0.164 176.080 176.300 -0.093 0.000 0.968 347 R CA -0.913 55.138 56.100 -0.083 0.000 0.924 347 R CB 1.419 31.688 30.300 -0.051 0.000 1.162 347 R HN 0.622 nan 8.270 nan 0.000 0.465 348 D N 0.397 120.755 120.400 -0.070 0.000 2.178 348 D HA -0.158 4.483 4.640 0.002 0.000 0.201 348 D C 1.662 177.940 176.300 -0.037 0.000 0.980 348 D CA 1.826 55.794 54.000 -0.053 0.000 0.842 348 D CB -0.024 40.758 40.800 -0.030 0.000 0.948 348 D HN 0.527 nan 8.370 nan 0.000 0.472 349 S N 0.072 115.752 115.700 -0.033 0.000 2.474 349 S HA -0.113 4.359 4.470 0.002 0.000 0.235 349 S C 1.550 176.129 174.600 -0.033 0.000 0.997 349 S CA 0.611 58.797 58.200 -0.025 0.000 0.949 349 S CB -0.285 62.904 63.200 -0.019 0.000 0.766 349 S HN 0.297 nan 8.310 nan 0.000 0.517 350 E N 0.729 120.898 120.200 -0.052 0.000 2.481 350 E HA 0.074 4.425 4.350 0.002 0.000 0.195 350 E C 0.191 176.755 176.600 -0.061 0.000 1.047 350 E CA 0.261 56.621 56.400 -0.066 0.000 0.867 350 E CB 0.146 29.788 29.700 -0.096 0.000 0.858 350 E HN 0.586 nan 8.360 nan 0.000 0.513 351 Q N 0.935 120.713 119.800 -0.036 0.000 2.226 351 Q HA 0.335 4.676 4.340 0.002 0.000 0.256 351 Q C -2.339 173.678 176.000 0.029 0.000 0.962 351 Q CA -2.550 53.261 55.803 0.013 0.000 0.887 351 Q CB 0.299 29.082 28.738 0.075 0.000 1.282 351 Q HN -0.058 nan 8.270 nan 0.000 0.449 352 P HA 0.135 nan 4.420 nan 0.000 0.271 352 P C 0.319 177.610 177.300 -0.015 0.000 1.216 352 P CA 0.045 63.157 63.100 0.020 0.000 0.776 352 P CB 0.714 32.435 31.700 0.035 0.000 0.881 353 S N 1.530 117.215 115.700 -0.024 0.000 2.387 353 S HA -0.192 4.279 4.470 0.002 0.000 0.230 353 S C 1.226 175.782 174.600 -0.074 0.000 1.035 353 S CA 1.938 60.117 58.200 -0.035 0.000 1.014 353 S CB -0.737 62.453 63.200 -0.017 0.000 0.836 353 S HN 0.733 nan 8.310 nan 0.000 0.466 354 D N 1.257 121.607 120.400 -0.084 0.000 2.363 354 D HA 0.128 4.770 4.640 0.002 0.000 0.220 354 D C 1.260 177.368 176.300 -0.320 0.000 0.994 354 D CA 0.721 54.656 54.000 -0.109 0.000 0.890 354 D CB -0.268 40.504 40.800 -0.047 0.000 0.906 354 D HN 0.368 nan 8.370 nan 0.000 0.530 355 A N 0.459 123.046 122.820 -0.387 0.000 2.218 355 A HA 0.037 4.358 4.320 0.002 0.000 0.209 355 A C 0.806 177.908 177.584 -0.802 0.000 1.168 355 A CA -0.147 51.454 52.037 -0.727 0.000 0.804 355 A CB -0.284 18.448 19.000 -0.447 0.000 0.834 355 A HN 0.010 nan 8.150 nan 0.000 0.482 356 K N 0.573 120.709 120.400 -0.441 0.000 3.156 356 K HA -0.124 4.197 4.320 0.002 0.000 0.266 356 K C -0.443 176.087 176.600 -0.117 0.000 0.966 356 K CA 0.803 56.951 56.287 -0.233 0.000 0.719 356 K CB -2.275 30.113 32.500 -0.186 0.000 1.333 356 K HN 0.422 nan 8.250 nan 0.000 0.468 357 S N -0.387 115.298 115.700 -0.025 0.000 2.457 357 S HA 0.513 4.984 4.470 0.002 0.000 0.289 357 S C 0.889 175.564 174.600 0.124 0.000 1.163 357 S CA -0.027 58.259 58.200 0.143 0.000 1.078 357 S CB 1.589 64.955 63.200 0.278 0.000 0.987 357 S HN 0.455 nan 8.310 nan 0.000 0.482 358 G N 4.063 112.947 108.800 0.139 0.000 4.959 358 G HA2 0.298 4.259 3.960 0.002 0.000 0.297 358 G HA3 0.298 4.259 3.960 0.002 0.000 0.297 358 G C -1.834 172.948 174.900 -0.196 0.000 1.351 358 G CA -0.995 44.105 45.100 0.001 0.000 1.016 358 G HN 0.472 nan 8.290 nan 0.000 0.592 359 P HA -0.190 nan 4.420 nan 0.000 0.216 359 P C 1.525 178.697 177.300 -0.213 0.000 1.150 359 P CA 1.069 64.055 63.100 -0.190 0.000 0.837 359 P CB 0.463 31.982 31.700 -0.302 0.000 0.786 360 Q N 0.074 119.760 119.800 -0.189 0.000 2.050 360 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 360 Q C 2.209 178.024 176.000 -0.307 0.000 0.980 360 Q CA 1.647 57.332 55.803 -0.197 0.000 0.840 360 Q CB -0.450 28.206 28.738 -0.137 0.000 0.898 360 Q HN 0.316 nan 8.270 nan 0.000 0.424 361 E N 0.593 120.614 120.200 -0.299 0.000 2.106 361 E HA -0.159 4.192 4.350 0.002 0.000 0.192 361 E C 1.738 178.075 176.600 -0.439 0.000 0.984 361 E CA 0.530 56.748 56.400 -0.303 0.000 0.806 361 E CB -0.142 29.508 29.700 -0.083 0.000 0.750 361 E HN 0.153 nan 8.360 nan 0.000 0.458 362 L N 0.254 121.039 121.223 -0.730 0.000 2.017 362 L HA -0.163 4.179 4.340 0.002 0.000 0.208 362 L C 2.052 178.715 176.870 -0.345 0.000 1.073 362 L CA 1.497 55.944 54.840 -0.655 0.000 0.745 362 L CB -0.512 41.181 42.059 -0.611 0.000 0.894 362 L HN 0.017 nan 8.230 nan 0.000 0.432 363 V N -0.262 119.539 119.914 -0.189 0.000 2.332 363 V HA -0.358 3.763 4.120 0.002 0.000 0.248 363 V C 2.616 178.518 176.094 -0.319 0.000 1.055 363 V CA 2.170 64.420 62.300 -0.084 0.000 1.038 363 V CB -0.742 31.096 31.823 0.026 0.000 0.651 363 V HN 0.584 nan 8.190 nan 0.000 0.450 364 Q N -0.597 118.863 119.800 -0.567 0.000 2.096 364 Q HA -0.300 4.041 4.340 0.002 0.000 0.204 364 Q C 2.384 178.132 176.000 -0.420 0.000 0.982 364 Q CA 2.083 57.336 55.803 -0.917 0.000 0.850 364 Q CB -0.237 27.822 28.738 -1.132 0.000 0.901 364 Q HN 0.699 nan 8.270 nan 0.000 0.422 365 Q N 0.230 119.849 119.800 -0.301 0.000 2.020 365 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 365 Q C 2.107 177.958 176.000 -0.249 0.000 0.982 365 Q CA 1.620 57.324 55.803 -0.165 0.000 0.838 365 Q CB 0.116 28.833 28.738 -0.035 0.000 0.899 365 Q HN 0.260 nan 8.270 nan 0.000 0.423 366 V N 0.863 120.479 119.914 -0.497 0.000 2.307 366 V HA -0.256 3.866 4.120 0.002 0.000 0.245 366 V C 2.339 178.114 176.094 -0.532 0.000 1.045 366 V CA 1.226 63.112 62.300 -0.689 0.000 1.024 366 V CB -0.523 30.394 31.823 -1.510 0.000 0.651 366 V HN 0.303 nan 8.190 nan 0.000 0.449 367 L N 0.118 121.034 121.223 -0.513 0.000 2.042 367 L HA -0.141 4.200 4.340 0.002 0.000 0.210 367 L C 2.639 179.081 176.870 -0.713 0.000 1.076 367 L CA 1.961 56.368 54.840 -0.723 0.000 0.749 367 L CB -1.138 40.548 42.059 -0.621 0.000 0.893 367 L HN 0.250 nan 8.230 nan 0.000 0.432 368 S N -0.445 115.175 115.700 -0.134 0.000 2.370 368 S HA -0.156 4.315 4.470 0.002 0.000 0.226 368 S C 2.063 176.801 174.600 0.229 0.000 1.033 368 S CA 1.215 59.626 58.200 0.352 0.000 1.011 368 S CB -0.839 62.620 63.200 0.432 0.000 0.852 368 S HN 0.608 nan 8.310 nan 0.000 0.457 369 G N 1.084 109.892 108.800 0.013 0.000 2.422 369 G HA2 -0.058 3.903 3.960 0.002 0.000 0.218 369 G HA3 -0.058 3.903 3.960 0.002 0.000 0.218 369 G C 1.418 176.319 174.900 0.002 0.000 1.146 369 G CA 0.949 46.057 45.100 0.013 0.000 0.769 369 G HN 0.563 nan 8.290 nan 0.000 0.547 370 G N -0.009 108.711 108.800 -0.134 0.000 2.402 370 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 370 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 370 G C 1.577 176.507 174.900 0.049 0.000 1.162 370 G CA 0.859 45.887 45.100 -0.120 0.000 0.777 370 G HN 0.385 nan 8.290 nan 0.000 0.539 371 W N 0.754 122.115 121.300 0.102 0.000 2.388 371 W HA 0.074 4.736 4.660 0.002 0.000 0.294 371 W C 2.598 179.234 176.519 0.194 0.000 1.212 371 W CA 0.676 58.075 57.345 0.091 0.000 1.271 371 W CB -0.733 28.693 29.460 -0.057 0.000 1.126 371 W HN 0.198 nan 8.180 nan 0.000 0.535 372 R N 1.267 122.047 120.500 0.467 0.000 2.120 372 R HA -0.136 4.205 4.340 0.002 0.000 0.234 372 R C 1.522 177.932 176.300 0.182 0.000 1.123 372 R CA 1.528 57.815 56.100 0.312 0.000 0.975 372 R CB -0.542 29.881 30.300 0.205 0.000 0.866 372 R HN -0.109 nan 8.270 nan 0.000 0.446 373 E N 0.494 120.778 120.200 0.140 0.000 2.489 373 E HA -0.012 4.339 4.350 0.002 0.000 0.193 373 E C -0.340 176.311 176.600 0.086 0.000 1.057 373 E CA 0.347 56.797 56.400 0.084 0.000 0.866 373 E CB -0.101 29.626 29.700 0.044 0.000 0.916 373 E HN 0.283 nan 8.360 nan 0.000 0.500 374 D N 0.675 121.155 120.400 0.132 0.000 2.699 374 D HA -0.191 4.451 4.640 0.002 0.000 0.239 374 D C -0.410 175.940 176.300 0.084 0.000 1.136 374 D CA 0.508 54.578 54.000 0.116 0.000 0.668 374 D CB -1.528 39.322 40.800 0.082 0.000 1.060 374 D HN 0.431 nan 8.370 nan 0.000 0.429 375 I N -3.357 117.270 120.570 0.095 0.000 2.910 375 I HA 0.622 4.793 4.170 0.002 0.000 0.310 375 I C 0.262 176.419 176.117 0.067 0.000 1.043 375 I CA -1.347 59.977 61.300 0.041 0.000 1.053 375 I CB 1.579 39.582 38.000 0.004 0.000 1.242 375 I HN -0.200 nan 8.210 nan 0.000 0.452 376 R N 2.184 122.660 120.500 -0.040 0.000 2.438 376 R HA 0.559 4.900 4.340 0.002 0.000 0.287 376 R C -0.740 175.577 176.300 0.028 0.000 1.077 376 R CA -0.602 55.463 56.100 -0.059 0.000 1.034 376 R CB 1.465 31.470 30.300 -0.492 0.000 0.993 376 R HN 0.641 nan 8.270 nan 0.000 0.459 377 V N -0.635 119.380 119.914 0.168 0.000 2.531 377 V HA 0.887 5.008 4.120 0.002 0.000 0.301 377 V C -0.466 175.774 176.094 0.244 0.000 1.034 377 V CA -0.683 61.672 62.300 0.092 0.000 0.865 377 V CB 1.551 33.269 31.823 -0.175 0.000 0.995 377 V HN 0.901 nan 8.190 nan 0.000 0.424 378 A N 3.496 126.446 122.820 0.217 0.000 2.389 378 A HA 1.127 5.448 4.320 0.002 0.000 0.293 378 A C 0.245 177.955 177.584 0.211 0.000 1.186 378 A CA -0.399 51.797 52.037 0.266 0.000 0.828 378 A CB 1.717 20.892 19.000 0.291 0.000 1.369 378 A HN 2.309 nan 8.150 nan 0.000 0.446 379 G N -1.163 107.763 108.800 0.210 0.000 2.506 379 G HA2 0.571 4.532 3.960 0.002 0.000 0.292 379 G HA3 0.571 4.532 3.960 0.002 0.000 0.292 379 G C -1.815 173.173 174.900 0.146 0.000 1.425 379 G CA -0.590 44.608 45.100 0.163 0.000 0.788 379 G HN 0.717 nan 8.290 nan 0.000 0.490 380 E N 0.014 120.259 120.200 0.074 0.000 2.369 380 E HA 0.325 4.677 4.350 0.002 0.000 0.270 380 E C -0.624 175.972 176.600 -0.007 0.000 0.909 380 E CA -1.136 55.297 56.400 0.054 0.000 0.775 380 E CB 2.042 31.750 29.700 0.012 0.000 1.270 380 E HN 0.631 nan 8.360 nan 0.000 0.445 381 N N 0.651 119.332 118.700 -0.032 0.000 2.518 381 N HA 0.065 4.807 4.740 0.002 0.000 0.266 381 N C 0.235 175.660 175.510 -0.141 0.000 1.196 381 N CA 0.115 53.098 53.050 -0.111 0.000 0.947 381 N CB 1.488 39.867 38.487 -0.180 0.000 1.098 381 N HN 0.551 nan 8.380 nan 0.000 0.450 382 A N 2.627 125.361 122.820 -0.143 0.000 1.929 382 A HA 0.119 4.441 4.320 0.002 0.000 0.216 382 A C 0.984 178.495 177.584 -0.122 0.000 1.176 382 A CA 0.673 52.642 52.037 -0.114 0.000 0.628 382 A CB -0.120 18.832 19.000 -0.080 0.000 0.816 382 A HN 0.676 nan 8.150 nan 0.000 0.444 383 L N -1.157 119.963 121.223 -0.171 0.000 2.333 383 L HA 0.414 4.755 4.340 0.002 0.000 0.263 383 L C -2.757 173.952 176.870 -0.268 0.000 1.014 383 L CA -2.572 52.157 54.840 -0.185 0.000 0.820 383 L CB 2.044 43.999 42.059 -0.174 0.000 1.352 383 L HN -0.130 nan 8.230 nan 0.000 0.421 384 P HA 0.151 nan 4.420 nan 0.000 0.264 384 P C -1.198 175.829 177.300 -0.456 0.000 1.193 384 P CA -0.035 62.824 63.100 -0.402 0.000 0.763 384 P CB 0.441 31.986 31.700 -0.259 0.000 0.810 385 R N 2.793 122.899 120.500 -0.656 0.000 2.584 385 R HA 0.284 4.625 4.340 0.002 0.000 0.276 385 R C -0.650 175.230 176.300 -0.699 0.000 1.046 385 R CA -0.494 55.271 56.100 -0.558 0.000 0.906 385 R CB 1.291 31.337 30.300 -0.423 0.000 1.215 385 R HN 0.468 nan 8.270 nan 0.000 0.449 386 Y N -0.473 119.765 120.300 -0.104 0.000 2.527 386 Y HA 0.113 4.664 4.550 0.002 0.000 0.247 386 Y C 0.485 176.383 175.900 -0.004 0.000 1.138 386 Y CA -0.654 57.455 58.100 0.015 0.000 1.228 386 Y CB 0.821 39.341 38.460 0.101 0.000 1.252 386 Y HN 0.450 nan 8.280 nan 0.000 0.531 387 D N -0.241 120.107 120.400 -0.087 0.000 2.268 387 D HA 0.363 5.004 4.640 0.002 0.000 0.249 387 D C 1.099 177.376 176.300 -0.038 0.000 1.008 387 D CA -0.021 53.976 54.000 -0.005 0.000 0.939 387 D CB 2.220 43.005 40.800 -0.025 0.000 1.170 387 D HN 0.049 nan 8.370 nan 0.000 0.468 388 A N 1.765 124.651 122.820 0.110 0.000 1.940 388 A HA -0.172 4.149 4.320 0.002 0.000 0.219 388 A C 2.093 179.715 177.584 0.064 0.000 1.176 388 A CA 1.948 54.079 52.037 0.156 0.000 0.631 388 A CB -0.998 18.068 19.000 0.111 0.000 0.814 388 A HN 0.708 nan 8.150 nan 0.000 0.446 389 T N 0.293 114.846 114.554 -0.000 0.000 2.684 389 T HA -0.069 4.282 4.350 0.002 0.000 0.267 389 T C 2.245 176.911 174.700 -0.057 0.000 1.036 389 T CA 1.721 63.809 62.100 -0.019 0.000 1.148 389 T CB -0.506 68.342 68.868 -0.032 0.000 0.863 389 T HN 0.634 nan 8.240 nan 0.000 0.436 390 A N 0.706 123.433 122.820 -0.154 0.000 1.865 390 A HA -0.126 4.195 4.320 0.002 0.000 0.217 390 A C 2.079 179.535 177.584 -0.214 0.000 1.191 390 A CA 1.665 53.553 52.037 -0.248 0.000 0.623 390 A CB -1.148 17.599 19.000 -0.422 0.000 0.826 390 A HN 0.546 nan 8.150 nan 0.000 0.444 391 Y N 0.624 120.846 120.300 -0.130 0.000 2.224 391 Y HA -0.166 4.385 4.550 0.002 0.000 0.289 391 Y C 2.454 178.359 175.900 0.009 0.000 1.146 391 Y CA 1.302 59.286 58.100 -0.194 0.000 1.182 391 Y CB -0.609 37.731 38.460 -0.199 0.000 0.983 391 Y HN 0.314 nan 8.280 nan 0.000 0.524 392 N N -0.056 118.742 118.700 0.163 0.000 2.166 392 N HA -0.178 4.563 4.740 0.002 0.000 0.186 392 N C 1.864 177.438 175.510 0.107 0.000 1.019 392 N CA 1.255 54.379 53.050 0.123 0.000 0.856 392 N CB -0.419 38.117 38.487 0.081 0.000 0.993 392 N HN 0.355 nan 8.380 nan 0.000 0.426 393 Q N 0.886 120.731 119.800 0.076 0.000 2.119 393 Q HA 0.096 4.437 4.340 0.002 0.000 0.201 393 Q C 1.919 177.994 176.000 0.125 0.000 0.972 393 Q CA 1.005 56.858 55.803 0.084 0.000 0.847 393 Q CB -0.234 28.522 28.738 0.031 0.000 0.903 393 Q HN 0.401 nan 8.270 nan 0.000 0.433 394 I N -0.323 120.325 120.570 0.129 0.000 2.179 394 I HA -0.265 3.906 4.170 0.002 0.000 0.242 394 I C 1.984 178.243 176.117 0.236 0.000 1.088 394 I CA 1.087 62.507 61.300 0.200 0.000 1.357 394 I CB -0.289 37.857 38.000 0.243 0.000 1.051 394 I HN 0.210 nan 8.210 nan 0.000 0.409 395 I N 0.088 120.801 120.570 0.238 0.000 2.286 395 I HA -0.285 3.886 4.170 0.002 0.000 0.248 395 I C 2.474 178.639 176.117 0.081 0.000 1.115 395 I CA 0.959 62.345 61.300 0.142 0.000 1.392 395 I CB -0.314 37.749 38.000 0.106 0.000 1.065 395 I HN 0.236 nan 8.210 nan 0.000 0.418 396 L N 1.249 122.530 121.223 0.097 0.000 1.989 396 L HA -0.243 4.098 4.340 0.002 0.000 0.211 396 L C 2.181 179.090 176.870 0.064 0.000 1.071 396 L CA 1.996 56.878 54.840 0.069 0.000 0.749 396 L CB -1.028 41.111 42.059 0.134 0.000 0.890 396 L HN 0.231 nan 8.230 nan 0.000 0.431 397 N N 0.051 118.880 118.700 0.215 0.000 2.205 397 N HA -0.143 4.598 4.740 0.002 0.000 0.186 397 N C 1.778 177.416 175.510 0.213 0.000 1.015 397 N CA 1.452 54.696 53.050 0.323 0.000 0.862 397 N CB -0.368 38.343 38.487 0.373 0.000 0.986 397 N HN 0.568 nan 8.380 nan 0.000 0.429 398 A N 0.688 123.599 122.820 0.152 0.000 1.930 398 A HA -0.012 4.309 4.320 0.002 0.000 0.217 398 A C 1.075 178.687 177.584 0.047 0.000 1.175 398 A CA 1.059 53.174 52.037 0.131 0.000 0.627 398 A CB 0.083 19.133 19.000 0.083 0.000 0.815 398 A HN 0.182 nan 8.150 nan 0.000 0.443 399 R N -0.909 119.558 120.500 -0.055 0.000 2.718 399 R HA 0.206 4.547 4.340 0.002 0.000 0.266 399 R C -2.489 173.650 176.300 -0.268 0.000 1.776 399 R CA -1.355 54.649 56.100 -0.159 0.000 1.567 399 R CB 1.281 31.503 30.300 -0.130 0.000 1.336 399 R HN 0.201 nan 8.270 nan 0.000 0.619 400 P HA -0.099 nan 4.420 nan 0.000 0.230 400 P C 0.351 177.360 177.300 -0.485 0.000 1.158 400 P CA 1.013 63.638 63.100 -0.792 0.000 0.769 400 P CB 0.449 31.030 31.700 -1.866 0.000 0.807 401 Q N -0.593 119.005 119.800 -0.337 0.000 2.172 401 Q HA 0.393 4.735 4.340 0.002 0.000 0.217 401 Q C 0.726 176.641 176.000 -0.143 0.000 0.832 401 Q CA -0.008 55.681 55.803 -0.191 0.000 1.010 401 Q CB 0.602 29.245 28.738 -0.158 0.000 1.133 401 Q HN 0.132 nan 8.270 nan 0.000 0.489 402 G N 0.355 109.064 108.800 -0.151 0.000 2.725 402 G HA2 -0.242 3.720 3.960 0.002 0.000 0.220 402 G HA3 -0.242 3.720 3.960 0.002 0.000 0.220 402 G C -0.456 174.380 174.900 -0.107 0.000 1.357 402 G CA -0.721 44.314 45.100 -0.108 0.000 0.866 402 G HN 0.087 nan 8.290 nan 0.000 0.548 403 V N 1.184 121.048 119.914 -0.083 0.000 2.775 403 V HA 0.415 4.536 4.120 0.002 0.000 0.299 403 V C 0.713 176.765 176.094 -0.069 0.000 1.062 403 V CA -0.008 62.246 62.300 -0.077 0.000 1.063 403 V CB 1.580 33.364 31.823 -0.065 0.000 0.994 403 V HN 0.855 nan 8.190 nan 0.000 0.483 404 N N 3.294 121.954 118.700 -0.067 0.000 2.439 404 N HA 0.221 4.962 4.740 0.002 0.000 0.249 404 N C 0.506 175.989 175.510 -0.044 0.000 1.003 404 N CA -0.134 52.882 53.050 -0.056 0.000 0.942 404 N CB 0.616 39.066 38.487 -0.061 0.000 1.115 404 N HN 0.569 nan 8.380 nan 0.000 0.505 405 N N 2.053 120.730 118.700 -0.038 0.000 2.494 405 N HA 0.026 4.767 4.740 0.002 0.000 0.182 405 N C 0.050 175.543 175.510 -0.029 0.000 1.076 405 N CA 0.501 53.532 53.050 -0.032 0.000 0.908 405 N CB 0.186 38.656 38.487 -0.029 0.000 0.967 405 N HN 0.529 nan 8.380 nan 0.000 0.449 406 N N -0.172 118.510 118.700 -0.029 0.000 2.203 406 N HA 0.210 4.952 4.740 0.002 0.000 0.207 406 N C 0.498 175.993 175.510 -0.026 0.000 1.130 406 N CA 0.197 53.232 53.050 -0.025 0.000 0.861 406 N CB 1.482 39.955 38.487 -0.023 0.000 1.005 406 N HN 0.196 nan 8.380 nan 0.000 0.507 407 G N 0.749 109.532 108.800 -0.029 0.000 2.333 407 G HA2 0.122 4.083 3.960 0.002 0.000 0.288 407 G HA3 0.122 4.083 3.960 0.002 0.000 0.288 407 G C -3.299 171.583 174.900 -0.031 0.000 1.286 407 G CA -0.761 44.323 45.100 -0.027 0.000 0.865 407 G HN -0.194 nan 8.290 nan 0.000 0.506 408 P HA 0.298 nan 4.420 nan 0.000 0.269 408 P C -2.438 174.825 177.300 -0.061 0.000 1.215 408 P CA -0.984 62.098 63.100 -0.030 0.000 0.780 408 P CB 0.070 31.759 31.700 -0.018 0.000 0.898 409 P HA 0.070 nan 4.420 nan 0.000 0.271 409 P C 0.735 177.926 177.300 -0.181 0.000 1.218 409 P CA -0.129 62.893 63.100 -0.131 0.000 0.780 409 P CB 0.958 32.568 31.700 -0.150 0.000 0.901 410 K N 2.050 122.330 120.400 -0.200 0.000 2.097 410 K HA -0.041 4.280 4.320 0.002 0.000 0.206 410 K C 0.253 176.583 176.600 -0.449 0.000 1.049 410 K CA 1.074 57.212 56.287 -0.247 0.000 0.933 410 K CB -0.084 32.298 32.500 -0.197 0.000 0.717 410 K HN 0.464 nan 8.250 nan 0.000 0.442 411 L N 1.154 122.049 121.223 -0.547 0.000 2.356 411 L HA 0.306 4.647 4.340 0.002 0.000 0.277 411 L C -0.879 175.565 176.870 -0.711 0.000 0.996 411 L CA -0.844 53.421 54.840 -0.959 0.000 0.822 411 L CB 2.039 43.407 42.059 -1.151 0.000 1.256 411 L HN 0.057 nan 8.230 nan 0.000 0.413 412 S N 2.321 117.603 115.700 -0.697 0.000 2.537 412 S HA 0.629 5.101 4.470 0.002 0.000 0.271 412 S C -0.765 173.932 174.600 0.161 0.000 1.148 412 S CA -1.063 57.017 58.200 -0.200 0.000 0.868 412 S CB 1.618 64.777 63.200 -0.069 0.000 1.115 412 S HN 0.503 nan 8.310 nan 0.000 0.461 413 M N 1.938 121.763 119.600 0.375 0.000 2.245 413 M HA 0.294 4.775 4.480 0.002 0.000 0.330 413 M C 0.421 176.988 176.300 0.445 0.000 1.098 413 M CA -0.224 55.373 55.300 0.495 0.000 1.172 413 M CB 0.098 32.931 32.600 0.388 0.000 1.467 413 M HN 0.850 nan 8.290 nan 0.000 0.454 414 F N 0.569 120.709 119.950 0.317 0.000 2.615 414 F HA 0.292 4.820 4.527 0.002 0.000 0.297 414 F C 0.882 176.946 175.800 0.441 0.000 1.124 414 F CA 0.690 58.896 58.000 0.343 0.000 1.451 414 F CB 0.342 39.472 39.000 0.216 0.000 1.103 414 F HN 0.563 nan 8.300 nan 0.000 0.569 415 G N -0.566 108.460 108.800 0.376 0.000 2.355 415 G HA2 0.454 4.415 3.960 0.002 0.000 0.296 415 G HA3 0.454 4.415 3.960 0.002 0.000 0.296 415 G C -2.319 172.781 174.900 0.333 0.000 1.507 415 G CA -0.602 44.704 45.100 0.343 0.000 0.823 415 G HN -0.037 nan 8.290 nan 0.000 0.569 416 V N 0.273 120.378 119.914 0.320 0.000 2.638 416 V HA 0.726 4.847 4.120 0.002 0.000 0.306 416 V C -0.242 176.097 176.094 0.408 0.000 1.052 416 V CA -0.686 61.807 62.300 0.321 0.000 0.885 416 V CB 2.196 34.199 31.823 0.299 0.000 0.999 416 V HN 0.926 nan 8.190 nan 0.000 0.424 417 T N 4.108 118.882 114.554 0.368 0.000 2.770 417 T HA 0.427 4.778 4.350 0.002 0.000 0.283 417 T C -0.865 174.035 174.700 0.333 0.000 0.988 417 T CA -0.232 62.092 62.100 0.374 0.000 0.957 417 T CB 0.711 69.733 68.868 0.257 0.000 0.930 417 T HN 0.534 nan 8.240 nan 0.000 0.443 418 Y N 4.047 124.513 120.300 0.277 0.000 2.350 418 Y HA 0.515 5.066 4.550 0.002 0.000 0.340 418 Y C -0.340 175.649 175.900 0.149 0.000 1.006 418 Y CA -1.167 57.077 58.100 0.240 0.000 1.166 418 Y CB 0.555 39.260 38.460 0.408 0.000 1.168 418 Y HN 0.610 nan 8.280 nan 0.000 0.502 419 L N 8.841 129.810 121.223 -0.423 0.000 2.261 419 L HA 0.540 4.881 4.340 0.002 0.000 0.289 419 L C -0.703 175.749 176.870 -0.697 0.000 1.059 419 L CA -0.193 54.427 54.840 -0.367 0.000 0.816 419 L CB 0.027 41.940 42.059 -0.244 0.000 1.191 419 L HN 0.858 nan 8.230 nan 0.000 0.431 420 R N 4.004 124.309 120.500 -0.323 0.000 2.710 420 R HA 0.350 4.691 4.340 0.002 0.000 0.270 420 R C -1.641 174.756 176.300 0.162 0.000 1.021 420 R CA -1.007 55.093 56.100 0.001 0.000 0.889 420 R CB 1.371 31.674 30.300 0.005 0.000 1.243 420 R HN 0.546 nan 8.270 nan 0.000 0.464 421 L N 2.746 124.066 121.223 0.160 0.000 2.559 421 L HA 0.243 4.585 4.340 0.002 0.000 0.274 421 L C -0.924 175.998 176.870 0.087 0.000 1.205 421 L CA 1.310 56.217 54.840 0.112 0.000 0.907 421 L CB 0.525 42.633 42.059 0.082 0.000 1.153 421 L HN 0.763 nan 8.230 nan 0.000 0.490 422 S N 1.707 117.448 115.700 0.068 0.000 2.615 422 S HA 0.429 4.901 4.470 0.002 0.000 0.269 422 S C 0.199 174.787 174.600 -0.021 0.000 1.161 422 S CA -0.651 57.575 58.200 0.045 0.000 0.817 422 S CB 0.856 64.114 63.200 0.096 0.000 1.131 422 S HN 0.548 nan 8.310 nan 0.000 0.467 423 D N 1.001 121.378 120.400 -0.037 0.000 2.182 423 D HA -0.070 4.571 4.640 0.002 0.000 0.201 423 D C 0.975 177.202 176.300 -0.121 0.000 0.986 423 D CA 1.427 55.377 54.000 -0.083 0.000 0.847 423 D CB -0.332 40.429 40.800 -0.064 0.000 0.942 423 D HN 0.575 nan 8.370 nan 0.000 0.467 424 D N 0.115 120.443 120.400 -0.120 0.000 2.144 424 D HA -0.110 4.531 4.640 0.002 0.000 0.199 424 D C 2.110 178.213 176.300 -0.328 0.000 0.984 424 D CA 0.219 54.062 54.000 -0.262 0.000 0.834 424 D CB -0.301 40.295 40.800 -0.341 0.000 0.955 424 D HN 0.134 nan 8.370 nan 0.000 0.465 425 L N 0.346 121.492 121.223 -0.128 0.000 2.079 425 L HA -0.086 4.255 4.340 0.002 0.000 0.210 425 L C 1.776 178.594 176.870 -0.086 0.000 1.081 425 L CA 1.478 56.339 54.840 0.034 0.000 0.752 425 L CB -0.282 41.856 42.059 0.131 0.000 0.896 425 L HN 0.031 nan 8.230 nan 0.000 0.433 426 L N -0.433 120.628 121.223 -0.270 0.000 2.591 426 L HA 0.066 4.407 4.340 0.002 0.000 0.228 426 L C 0.811 177.530 176.870 -0.252 0.000 1.133 426 L CA -0.278 54.248 54.840 -0.523 0.000 0.880 426 L CB -0.471 41.256 42.059 -0.552 0.000 1.033 426 L HN 0.354 nan 8.230 nan 0.000 0.450 427 Q N 0.586 120.307 119.800 -0.131 0.000 2.421 427 Q HA -0.036 4.305 4.340 0.002 0.000 0.255 427 Q C 0.758 176.772 176.000 0.023 0.000 1.013 427 Q CA -0.104 55.660 55.803 -0.066 0.000 0.895 427 Q CB 1.189 29.874 28.738 -0.088 0.000 1.271 427 Q HN 0.095 nan 8.270 nan 0.000 0.460 428 K N 1.318 121.736 120.400 0.030 0.000 2.015 428 K HA -0.252 4.069 4.320 0.002 0.000 0.216 428 K C 1.940 178.599 176.600 0.099 0.000 1.052 428 K CA 2.234 58.566 56.287 0.074 0.000 0.937 428 K CB -0.059 32.466 32.500 0.041 0.000 0.719 428 K HN 0.550 nan 8.250 nan 0.000 0.446 429 S N 0.835 116.574 115.700 0.065 0.000 2.355 429 S HA -0.093 4.378 4.470 0.002 0.000 0.222 429 S C 1.624 176.292 174.600 0.113 0.000 1.031 429 S CA 1.302 59.545 58.200 0.071 0.000 0.993 429 S CB -0.452 62.777 63.200 0.048 0.000 0.859 429 S HN 0.365 nan 8.310 nan 0.000 0.453 430 N N 0.986 119.750 118.700 0.108 0.000 2.104 430 N HA -0.068 4.673 4.740 0.002 0.000 0.190 430 N C 1.364 177.050 175.510 0.292 0.000 1.024 430 N CA 1.026 54.184 53.050 0.180 0.000 0.853 430 N CB -0.556 37.960 38.487 0.048 0.000 1.008 430 N HN 0.315 nan 8.380 nan 0.000 0.424 431 F N 2.002 121.989 119.950 0.062 0.000 2.259 431 F HA 0.034 4.563 4.527 0.003 0.000 0.298 431 F C 1.871 177.733 175.800 0.104 0.000 1.088 431 F CA 0.675 58.726 58.000 0.086 0.000 1.358 431 F CB -0.325 38.689 39.000 0.024 0.000 1.040 431 F HN -0.027 nan 8.300 nan 0.000 0.505 432 N N 0.767 119.534 118.700 0.113 0.000 2.120 432 N HA -0.171 4.570 4.740 0.002 0.000 0.188 432 N C 2.039 177.520 175.510 -0.047 0.000 1.024 432 N CA 1.760 54.806 53.050 -0.007 0.000 0.852 432 N CB -0.431 38.071 38.487 0.025 0.000 1.003 432 N HN 0.329 nan 8.380 nan 0.000 0.424 433 I N -0.403 120.187 120.570 0.033 0.000 2.252 433 I HA -0.229 3.943 4.170 0.002 0.000 0.245 433 I C 2.030 178.032 176.117 -0.193 0.000 1.102 433 I CA 0.737 62.042 61.300 0.009 0.000 1.385 433 I CB -0.334 37.772 38.000 0.176 0.000 1.064 433 I HN -0.024 nan 8.210 nan 0.000 0.414 434 F N 2.278 122.048 119.950 -0.301 0.000 2.126 434 F HA -0.220 4.309 4.527 0.003 0.000 0.299 434 F C 2.414 177.926 175.800 -0.479 0.000 1.096 434 F CA 1.721 59.407 58.000 -0.523 0.000 1.255 434 F CB -0.225 38.614 39.000 -0.269 0.000 0.997 434 F HN -0.151 nan 8.300 nan 0.000 0.479 435 K N 0.197 120.329 120.400 -0.446 0.000 2.097 435 K HA -0.187 4.134 4.320 0.002 0.000 0.206 435 K C 2.023 178.348 176.600 -0.459 0.000 1.049 435 K CA 1.685 57.669 56.287 -0.505 0.000 0.933 435 K CB -0.157 32.103 32.500 -0.400 0.000 0.717 435 K HN 0.300 nan 8.250 nan 0.000 0.442 436 K N 0.086 120.274 120.400 -0.354 0.000 2.097 436 K HA -0.141 4.181 4.320 0.002 0.000 0.205 436 K C 1.975 178.362 176.600 -0.354 0.000 1.050 436 K CA 1.216 57.331 56.287 -0.287 0.000 0.938 436 K CB -0.238 32.157 32.500 -0.174 0.000 0.718 436 K HN 0.076 nan 8.250 nan 0.000 0.442 437 F N 1.939 121.491 119.950 -0.664 0.000 2.095 437 F HA -0.246 4.282 4.527 0.002 0.000 0.298 437 F C 1.852 177.215 175.800 -0.729 0.000 1.104 437 F CA 1.257 58.820 58.000 -0.727 0.000 1.232 437 F CB -0.509 37.764 39.000 -1.212 0.000 0.987 437 F HN -0.285 nan 8.300 nan 0.000 0.475 438 V N 0.643 119.871 119.914 -1.144 0.000 2.343 438 V HA -0.275 3.846 4.120 0.002 0.000 0.247 438 V C 2.443 177.892 176.094 -1.075 0.000 1.051 438 V CA 1.779 63.304 62.300 -1.291 0.000 1.036 438 V CB -0.954 30.237 31.823 -1.054 0.000 0.654 438 V HN 0.490 nan 8.190 nan 0.000 0.451 439 L N 0.225 121.051 121.223 -0.663 0.000 2.012 439 L HA -0.165 4.176 4.340 0.002 0.000 0.210 439 L C 2.422 179.058 176.870 -0.390 0.000 1.073 439 L CA 2.020 56.605 54.840 -0.424 0.000 0.748 439 L CB -0.705 41.185 42.059 -0.282 0.000 0.891 439 L HN 0.150 nan 8.230 nan 0.000 0.431 440 K N -0.952 119.208 120.400 -0.400 0.000 2.103 440 K HA -0.037 4.284 4.320 0.002 0.000 0.204 440 K C 2.057 178.439 176.600 -0.364 0.000 1.052 440 K CA 1.184 57.290 56.287 -0.302 0.000 0.945 440 K CB -0.507 31.870 32.500 -0.206 0.000 0.722 440 K HN 0.344 nan 8.250 nan 0.000 0.443 441 M N 0.289 119.535 119.600 -0.589 0.000 2.149 441 M HA -0.145 4.336 4.480 0.002 0.000 0.261 441 M C 1.477 177.465 176.300 -0.520 0.000 1.064 441 M CA 1.607 56.548 55.300 -0.598 0.000 1.102 441 M CB -1.091 30.962 32.600 -0.912 0.000 1.369 441 M HN 0.299 nan 8.290 nan 0.000 0.408 442 H N -0.133 118.504 119.070 -0.721 0.000 2.547 442 H HA 0.283 4.840 4.556 0.002 0.000 0.274 442 H C 0.820 175.900 175.328 -0.412 0.000 1.024 442 H CA -0.003 55.531 56.048 -0.858 0.000 1.155 442 H CB 0.032 29.289 29.762 -0.843 0.000 1.344 442 H HN 0.501 nan 8.280 nan 0.000 0.598 443 A N 1.513 124.214 122.820 -0.199 0.000 2.791 443 A HA -0.282 4.039 4.320 0.002 0.000 0.292 443 A C 0.563 178.093 177.584 -0.091 0.000 1.487 443 A CA 0.818 52.781 52.037 -0.124 0.000 0.760 443 A CB -1.916 17.032 19.000 -0.086 0.000 1.031 443 A HN 0.731 nan 8.150 nan 0.000 0.503 444 D N -2.648 117.688 120.400 -0.108 0.000 3.028 444 D HA -0.158 4.483 4.640 0.002 0.000 0.207 444 D C 0.242 176.511 176.300 -0.051 0.000 1.100 444 D CA 2.017 55.967 54.000 -0.084 0.000 0.995 444 D CB -0.635 40.123 40.800 -0.070 0.000 1.108 444 D HN 0.886 nan 8.370 nan 0.000 0.421 445 Q N 0.771 120.555 119.800 -0.027 0.000 2.227 445 Q HA 0.333 4.674 4.340 0.002 0.000 0.245 445 Q C 0.234 176.254 176.000 0.034 0.000 0.926 445 Q CA -0.310 55.497 55.803 0.006 0.000 0.895 445 Q CB 0.761 29.523 28.738 0.041 0.000 1.230 445 Q HN 0.105 nan 8.270 nan 0.000 0.450 446 D N 0.629 121.047 120.400 0.030 0.000 2.378 446 D HA -0.046 4.595 4.640 0.002 0.000 0.238 446 D C -0.201 176.163 176.300 0.107 0.000 1.180 446 D CA 0.015 54.053 54.000 0.064 0.000 0.895 446 D CB 0.168 40.991 40.800 0.038 0.000 1.192 446 D HN 0.333 nan 8.370 nan 0.000 0.438 447 Y N 0.951 121.280 120.300 0.047 0.000 2.895 447 Y HA -0.039 4.512 4.550 0.002 0.000 0.334 447 Y C -0.217 175.673 175.900 -0.017 0.000 1.261 447 Y CA -0.438 57.679 58.100 0.028 0.000 1.560 447 Y CB 0.296 38.792 38.460 0.061 0.000 1.253 447 Y HN 0.263 nan 8.280 nan 0.000 0.582 448 C N 8.256 127.078 119.300 -0.796 0.000 2.294 448 C HA 0.683 5.145 4.460 0.002 0.000 0.319 448 C C 1.298 175.746 174.990 -0.905 0.000 1.164 448 C CA -0.158 58.401 59.018 -0.765 0.000 1.497 448 C CB -1.262 26.060 27.740 -0.697 0.000 2.061 448 C HN 1.087 nan 8.230 nan 0.000 0.438 449 A N 4.461 126.765 122.820 -0.859 0.000 1.969 449 A HA -0.041 4.280 4.320 0.002 0.000 0.218 449 A C 1.229 178.681 177.584 -0.219 0.000 1.169 449 A CA 1.286 53.045 52.037 -0.463 0.000 0.635 449 A CB -0.297 18.612 19.000 -0.151 0.000 0.810 449 A HN 0.801 nan 8.150 nan 0.000 0.445 450 N N -0.026 118.527 118.700 -0.244 0.000 2.500 450 N HA 0.297 5.038 4.740 0.002 0.000 0.236 450 N C -2.410 172.880 175.510 -0.366 0.000 1.022 450 N CA -2.304 50.615 53.050 -0.218 0.000 0.935 450 N CB 1.193 39.575 38.487 -0.175 0.000 1.147 450 N HN -0.053 nan 8.380 nan 0.000 0.512 451 P HA -0.092 nan 4.420 nan 0.000 0.226 451 P C 1.096 177.913 177.300 -0.805 0.000 1.153 451 P CA 0.715 63.235 63.100 -0.967 0.000 0.777 451 P CB 0.346 31.731 31.700 -0.525 0.000 0.794 452 Q N 0.617 120.174 119.800 -0.404 0.000 2.181 452 Q HA -0.213 4.128 4.340 0.002 0.000 0.205 452 Q C 1.714 177.548 176.000 -0.277 0.000 0.980 452 Q CA 1.543 57.187 55.803 -0.265 0.000 0.862 452 Q CB -0.224 28.418 28.738 -0.159 0.000 0.905 452 Q HN 0.207 nan 8.270 nan 0.000 0.429 453 K N -0.179 120.027 120.400 -0.324 0.000 2.147 453 K HA -0.168 4.154 4.320 0.002 0.000 0.205 453 K C 0.984 177.484 176.600 -0.167 0.000 1.049 453 K CA 1.417 57.573 56.287 -0.217 0.000 0.936 453 K CB -0.019 32.362 32.500 -0.198 0.000 0.722 453 K HN 0.477 nan 8.250 nan 0.000 0.446 454 Y N -1.270 118.882 120.300 -0.246 0.000 2.708 454 Y HA 0.377 4.928 4.550 0.002 0.000 0.287 454 Y C -0.169 175.714 175.900 -0.028 0.000 1.145 454 Y CA -1.124 56.846 58.100 -0.216 0.000 1.249 454 Y CB -0.387 37.818 38.460 -0.425 0.000 1.152 454 Y HN -0.050 nan 8.280 nan 0.000 0.532 455 N N 1.504 120.173 118.700 -0.053 0.000 2.758 455 N HA -0.265 4.476 4.740 0.002 0.000 0.248 455 N C -1.270 174.350 175.510 0.183 0.000 1.076 455 N CA 0.872 53.953 53.050 0.052 0.000 0.696 455 N CB -1.961 36.582 38.487 0.094 0.000 0.979 455 N HN 0.719 nan 8.380 nan 0.000 0.550 456 H N -1.039 117.888 119.070 -0.238 0.000 2.534 456 H HA 0.599 5.156 4.556 0.002 0.000 0.250 456 H C 0.400 175.644 175.328 -0.141 0.000 1.256 456 H CA 0.042 56.005 56.048 -0.142 0.000 1.000 456 H CB 0.174 29.773 29.762 -0.271 0.000 1.801 456 H HN 0.464 nan 8.280 nan 0.000 0.569 457 A N 1.067 123.881 122.820 -0.011 0.000 2.498 457 A HA 0.379 4.701 4.320 0.002 0.000 0.239 457 A C 0.116 177.717 177.584 0.027 0.000 1.068 457 A CA -0.020 52.003 52.037 -0.023 0.000 0.766 457 A CB 0.045 19.025 19.000 -0.035 0.000 1.003 457 A HN 0.480 nan 8.150 nan 0.000 0.497 458 I N 1.764 122.349 120.570 0.025 0.000 2.433 458 I HA 0.440 4.611 4.170 0.002 0.000 0.292 458 I C 0.423 176.551 176.117 0.018 0.000 1.001 458 I CA -0.451 60.874 61.300 0.042 0.000 1.119 458 I CB 2.191 40.229 38.000 0.064 0.000 1.289 458 I HN 0.776 nan 8.210 nan 0.000 0.438 459 T N 2.283 116.844 114.554 0.011 0.000 2.942 459 T HA 0.575 4.927 4.350 0.002 0.000 0.289 459 T C -2.784 171.918 174.700 0.004 0.000 1.044 459 T CA -2.424 59.675 62.100 -0.001 0.000 1.023 459 T CB 1.592 70.450 68.868 -0.018 0.000 1.123 459 T HN 0.185 nan 8.240 nan 0.000 0.512 460 P HA 0.193 nan 4.420 nan 0.000 0.265 460 P C -0.420 176.887 177.300 0.011 0.000 1.193 460 P CA -0.613 62.496 63.100 0.016 0.000 0.765 460 P CB 0.162 31.869 31.700 0.012 0.000 0.823 461 L N 4.442 125.687 121.223 0.038 0.000 2.534 461 L HA 0.043 4.384 4.340 0.002 0.000 0.271 461 L C 0.455 177.349 176.870 0.040 0.000 1.178 461 L CA 0.778 55.646 54.840 0.047 0.000 0.907 461 L CB -0.329 41.789 42.059 0.099 0.000 1.164 461 L HN 0.197 nan 8.230 nan 0.000 0.482 462 K N 5.860 126.266 120.400 0.009 0.000 2.090 462 K HA 0.486 4.807 4.320 0.002 0.000 0.249 462 K C -2.327 174.321 176.600 0.080 0.000 0.995 462 K CA -2.102 54.191 56.287 0.009 0.000 0.914 462 K CB 0.067 32.520 32.500 -0.077 0.000 1.057 462 K HN 0.358 nan 8.250 nan 0.000 0.462 463 P HA 0.028 nan 4.420 nan 0.000 0.267 463 P C -0.460 176.932 177.300 0.154 0.000 1.200 463 P CA 0.235 63.396 63.100 0.101 0.000 0.772 463 P CB 0.379 32.119 31.700 0.067 0.000 0.855 464 S N 1.034 116.815 115.700 0.134 0.000 2.568 464 S HA 0.322 4.793 4.470 0.002 0.000 0.282 464 S C 0.620 175.226 174.600 0.009 0.000 1.338 464 S CA -0.329 57.907 58.200 0.060 0.000 1.045 464 S CB 0.171 63.370 63.200 -0.002 0.000 0.873 464 S HN 0.590 nan 8.310 nan 0.000 0.516 465 A N 3.737 126.515 122.820 -0.070 0.000 2.327 465 A HA 0.492 4.813 4.320 0.002 0.000 0.255 465 A C -2.304 175.224 177.584 -0.093 0.000 1.099 465 A CA -1.298 50.705 52.037 -0.058 0.000 0.801 465 A CB -0.780 18.172 19.000 -0.079 0.000 1.062 465 A HN 0.532 nan 8.150 nan 0.000 0.496 466 P HA 0.050 nan 4.420 nan 0.000 0.268 466 P C -0.253 177.004 177.300 -0.072 0.000 1.208 466 P CA -0.079 62.993 63.100 -0.047 0.000 0.777 466 P CB 0.363 32.048 31.700 -0.025 0.000 0.875 467 K N 2.473 122.843 120.400 -0.049 0.000 2.485 467 K HA 0.072 4.393 4.320 0.002 0.000 0.277 467 K C -0.202 176.375 176.600 -0.039 0.000 0.990 467 K CA 0.182 56.442 56.287 -0.046 0.000 0.994 467 K CB -0.025 32.467 32.500 -0.013 0.000 0.906 467 K HN 0.400 nan 8.250 nan 0.000 0.488 468 I N 7.015 127.560 120.570 -0.042 0.000 2.321 468 I HA 0.213 4.384 4.170 0.002 0.000 0.291 468 I C -1.914 174.196 176.117 -0.012 0.000 0.998 468 I CA -2.535 58.747 61.300 -0.030 0.000 1.227 468 I CB 1.327 39.303 38.000 -0.040 0.000 1.368 468 I HN 0.490 nan 8.210 nan 0.000 0.466 469 P HA 0.070 nan 4.420 nan 0.000 0.269 469 P C 0.820 178.124 177.300 0.006 0.000 1.215 469 P CA -0.300 62.803 63.100 0.005 0.000 0.780 469 P CB 1.119 32.824 31.700 0.008 0.000 0.898 470 I N 1.776 122.352 120.570 0.011 0.000 2.264 470 I HA -0.292 3.880 4.170 0.002 0.000 0.248 470 I C 1.534 177.657 176.117 0.009 0.000 1.111 470 I CA 1.888 63.194 61.300 0.010 0.000 1.382 470 I CB -0.601 37.408 38.000 0.014 0.000 1.060 470 I HN 0.292 nan 8.210 nan 0.000 0.418 471 E N -0.209 119.999 120.200 0.014 0.000 2.110 471 E HA -0.156 4.195 4.350 0.002 0.000 0.193 471 E C 2.228 178.832 176.600 0.006 0.000 0.988 471 E CA 1.485 57.893 56.400 0.013 0.000 0.804 471 E CB -0.827 28.884 29.700 0.018 0.000 0.745 471 E HN 0.392 nan 8.360 nan 0.000 0.458 472 V N 0.927 120.843 119.914 0.003 0.000 2.379 472 V HA -0.176 3.946 4.120 0.002 0.000 0.245 472 V C 2.211 178.301 176.094 -0.006 0.000 1.044 472 V CA 1.220 63.519 62.300 -0.002 0.000 1.036 472 V CB -0.507 31.314 31.823 -0.004 0.000 0.664 472 V HN 0.228 nan 8.190 nan 0.000 0.453 473 L N -0.477 120.743 121.223 -0.006 0.000 2.042 473 L HA -0.198 4.143 4.340 0.002 0.000 0.210 473 L C 2.280 179.143 176.870 -0.012 0.000 1.076 473 L CA 1.625 56.460 54.840 -0.008 0.000 0.749 473 L CB -0.504 41.553 42.059 -0.005 0.000 0.893 473 L HN 0.307 nan 8.230 nan 0.000 0.432 474 L N -0.728 120.489 121.223 -0.010 0.000 2.552 474 L HA -0.089 4.252 4.340 0.002 0.000 0.227 474 L C 2.210 179.067 176.870 -0.021 0.000 1.146 474 L CA 0.366 55.195 54.840 -0.018 0.000 0.858 474 L CB -0.425 41.628 42.059 -0.010 0.000 0.969 474 L HN 0.310 nan 8.230 nan 0.000 0.451 475 E N 0.949 121.141 120.200 -0.014 0.000 2.160 475 E HA -0.210 4.142 4.350 0.002 0.000 0.195 475 E C 2.138 178.726 176.600 -0.020 0.000 0.991 475 E CA 1.138 57.530 56.400 -0.014 0.000 0.810 475 E CB -0.082 29.613 29.700 -0.007 0.000 0.742 475 E HN 0.505 nan 8.360 nan 0.000 0.466 476 A N 1.167 123.975 122.820 -0.021 0.000 2.239 476 A HA -0.093 4.228 4.320 0.002 0.000 0.209 476 A C 2.202 179.763 177.584 -0.039 0.000 1.171 476 A CA 1.335 53.358 52.037 -0.022 0.000 0.768 476 A CB -0.745 18.245 19.000 -0.016 0.000 0.790 476 A HN 0.352 nan 8.150 nan 0.000 0.478 477 T N -1.981 112.540 114.554 -0.054 0.000 3.072 477 T HA -0.031 4.320 4.350 0.002 0.000 0.266 477 T C 0.905 175.559 174.700 -0.075 0.000 1.127 477 T CA 0.665 62.714 62.100 -0.086 0.000 1.107 477 T CB -0.498 68.299 68.868 -0.118 0.000 0.910 477 T HN 0.468 nan 8.240 nan 0.000 0.513 478 K N 3.060 123.430 120.400 -0.051 0.000 2.453 478 K HA 0.111 4.432 4.320 0.002 0.000 0.280 478 K C -2.570 174.006 176.600 -0.040 0.000 1.045 478 K CA -1.475 54.787 56.287 -0.042 0.000 1.059 478 K CB 0.123 32.606 32.500 -0.028 0.000 0.901 478 K HN 0.127 nan 8.250 nan 0.000 0.475 479 P HA -0.024 nan 4.420 nan 0.000 0.266 479 P C -1.069 176.215 177.300 -0.026 0.000 1.195 479 P CA 0.062 63.142 63.100 -0.034 0.000 0.768 479 P CB 0.860 32.540 31.700 -0.033 0.000 0.838 480 T N -0.068 114.471 114.554 -0.023 0.000 2.906 480 T HA 0.566 4.917 4.350 0.002 0.000 0.295 480 T C -0.242 174.439 174.700 -0.032 0.000 1.061 480 T CA -1.052 61.029 62.100 -0.032 0.000 1.000 480 T CB 0.649 69.494 68.868 -0.038 0.000 1.103 480 T HN 0.063 nan 8.240 nan 0.000 0.486 481 L N 3.024 124.218 121.223 -0.049 0.000 2.416 481 L HA 0.369 4.710 4.340 0.002 0.000 0.272 481 L C -1.496 175.335 176.870 -0.065 0.000 1.161 481 L CA -1.736 53.079 54.840 -0.042 0.000 0.845 481 L CB 0.131 42.162 42.059 -0.046 0.000 1.119 481 L HN 0.566 nan 8.230 nan 0.000 0.464 482 P HA 0.110 nan 4.420 nan 0.000 0.274 482 P C -0.691 176.670 177.300 0.102 0.000 1.246 482 P CA -0.361 62.776 63.100 0.061 0.000 0.795 482 P CB 0.480 32.216 31.700 0.061 0.000 1.006 483 F N 0.731 120.867 119.950 0.310 0.000 2.518 483 F HA 0.187 4.716 4.527 0.002 0.000 0.359 483 F C -1.444 174.612 175.800 0.427 0.000 1.118 483 F CA -1.386 56.824 58.000 0.351 0.000 1.287 483 F CB -0.802 38.452 39.000 0.423 0.000 1.132 483 F HN 0.168 nan 8.300 nan 0.000 0.587 484 P HA -0.047 nan 4.420 nan 0.000 0.268 484 P C -0.784 176.821 177.300 0.508 0.000 1.205 484 P CA -0.096 63.245 63.100 0.401 0.000 0.771 484 P CB 0.455 32.300 31.700 0.241 0.000 0.858 485 W N 3.539 124.918 121.300 0.132 0.000 2.520 485 W HA 0.342 5.003 4.660 0.002 0.000 0.323 485 W C -0.058 176.508 176.519 0.080 0.000 1.062 485 W CA -0.865 56.548 57.345 0.113 0.000 1.215 485 W CB 1.331 30.854 29.460 0.105 0.000 1.340 485 W HN 0.213 nan 8.180 nan 0.000 0.516 486 L N 5.398 126.711 121.223 0.149 0.000 2.483 486 L HA -0.026 4.315 4.340 0.002 0.000 0.275 486 L C -0.825 176.149 176.870 0.174 0.000 1.220 486 L CA -0.869 54.038 54.840 0.113 0.000 0.833 486 L CB 0.334 42.408 42.059 0.025 0.000 1.102 486 L HN 0.251 nan 8.230 nan 0.000 0.490 487 P HA -0.059 nan 4.420 nan 0.000 0.227 487 P C -0.410 176.952 177.300 0.103 0.000 1.161 487 P CA 0.896 64.068 63.100 0.119 0.000 0.788 487 P CB 0.244 31.994 31.700 0.083 0.000 0.822 488 E N -2.367 117.883 120.200 0.082 0.000 2.392 488 E HA 0.357 4.709 4.350 0.002 0.000 0.279 488 E C -1.089 175.537 176.600 0.042 0.000 0.964 488 E CA -0.880 55.558 56.400 0.064 0.000 0.777 488 E CB 0.933 30.661 29.700 0.046 0.000 1.249 488 E HN -0.342 nan 8.360 nan 0.000 0.449 489 T N 0.188 114.764 114.554 0.037 0.000 2.860 489 T HA 0.024 4.375 4.350 0.002 0.000 0.299 489 T C 0.661 175.360 174.700 -0.001 0.000 1.045 489 T CA 0.394 62.500 62.100 0.009 0.000 1.071 489 T CB 0.447 69.324 68.868 0.014 0.000 0.985 489 T HN 0.629 nan 8.240 nan 0.000 0.537 490 D N 2.419 122.807 120.400 -0.019 0.000 2.340 490 D HA 0.005 4.646 4.640 0.002 0.000 0.220 490 D C 0.457 176.740 176.300 -0.030 0.000 1.039 490 D CA 0.339 54.326 54.000 -0.023 0.000 0.866 490 D CB 0.084 40.865 40.800 -0.032 0.000 0.913 490 D HN 0.336 nan 8.370 nan 0.000 0.523 491 M N 1.088 120.668 119.600 -0.032 0.000 2.944 491 M HA 0.254 4.735 4.480 0.002 0.000 0.235 491 M C -0.469 175.813 176.300 -0.030 0.000 1.188 491 M CA -0.381 54.893 55.300 -0.044 0.000 0.688 491 M CB 0.904 33.462 32.600 -0.070 0.000 1.406 491 M HN -0.190 nan 8.290 nan 0.000 0.479 492 K N 0.392 120.784 120.400 -0.013 0.000 2.319 492 K HA 0.165 4.486 4.320 0.002 0.000 0.265 492 K C 1.497 178.093 176.600 -0.007 0.000 1.000 492 K CA -0.230 56.060 56.287 0.005 0.000 0.943 492 K CB 1.706 34.213 32.500 0.012 0.000 0.950 492 K HN 0.298 nan 8.250 nan 0.000 0.485 493 V N -1.611 118.311 119.914 0.014 0.000 2.490 493 V HA -0.167 3.954 4.120 0.002 0.000 0.250 493 V C 0.083 176.165 176.094 -0.019 0.000 1.061 493 V CA 1.331 63.624 62.300 -0.011 0.000 1.064 493 V CB -0.630 31.201 31.823 0.014 0.000 0.670 493 V HN 0.936 nan 8.190 nan 0.000 0.461 494 D N 0.095 120.495 120.400 -0.000 0.000 3.062 494 D HA -0.019 4.623 4.640 0.002 0.000 0.216 494 D C 0.260 176.562 176.300 0.003 0.000 1.097 494 D CA 1.181 55.179 54.000 -0.004 0.000 0.858 494 D CB -1.467 39.322 40.800 -0.018 0.000 1.092 494 D HN 0.967 nan 8.370 nan 0.000 0.438 495 G N 0.000 108.811 108.800 0.018 0.000 5.446 495 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 495 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 495 G CA 0.000 45.115 45.100 0.025 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925