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 2qfy_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFSKIKVKQP VVELDGDEMT RIIWDKIKKK LILPYLDVDL KYYDLSVESR DATA SEQUENCE DATSDKITQD AAEAIKKYGV GIKCATITPD EARVKEFNLH KMWKSPNGTI DATA SEQUENCE RNILGGTVFR EPIVIPRIPR LVPRWEKPII IGRHAHGDQY KATDTLIPGP DATA SEQUENCE GSLELVYKPS DPTTAQPQTL KVYDYKGSGV AMAMYNTDES IEGFAHSSFK DATA SEQUENCE LAIDKKLNLF LSTKNTILKK YDGRFKDIFQ EVYEAQYKSK FEQLGIHYEH DATA SEQUENCE RLIDDMVAQM IKSKGGFIMA LKNYDGDVQS DIVAQGFGSL GLMTSILVTP DATA SEQUENCE DGKTFESEAA HGTVTRHYRK YQKGEETSTN SIASIFAWSR GLLKRGELDN DATA SEQUENCE TPALCKFANI LESATLNTVQ QDGIMTKDLA LACGNNERSA YVTTEEFLDA DATA SEQUENCE VEKRLQKEIK S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.762 19.000 -0.397 0.000 0.831 2 F N 1.104 121.070 119.950 0.027 0.000 2.558 2 F HA 0.291 4.818 4.527 0.001 0.000 0.298 2 F C 1.108 176.868 175.800 -0.066 0.000 1.119 2 F CA 0.573 58.545 58.000 -0.047 0.000 1.451 2 F CB -1.026 37.956 39.000 -0.030 0.000 1.091 2 F HN 0.511 nan 8.300 nan 0.000 0.563 3 S N 0.235 115.831 115.700 -0.174 0.000 2.666 3 S HA 0.531 5.001 4.470 0.001 0.000 0.279 3 S C -0.442 174.085 174.600 -0.123 0.000 1.149 3 S CA -0.958 57.218 58.200 -0.039 0.000 1.020 3 S CB 1.354 64.488 63.200 -0.110 0.000 1.127 3 S HN 0.255 nan 8.310 nan 0.000 0.537 4 K N -0.183 120.150 120.400 -0.111 0.000 2.375 4 K HA 0.518 4.838 4.320 0.001 0.000 0.249 4 K C -1.075 175.448 176.600 -0.128 0.000 0.942 4 K CA -0.617 55.591 56.287 -0.132 0.000 0.806 4 K CB 1.745 34.179 32.500 -0.110 0.000 1.227 4 K HN 0.563 nan 8.250 nan 0.000 0.430 5 I N 2.459 122.937 120.570 -0.153 0.000 2.496 5 I HA 0.066 4.236 4.170 0.001 0.000 0.285 5 I C 0.242 176.303 176.117 -0.093 0.000 1.080 5 I CA -0.355 60.871 61.300 -0.124 0.000 1.404 5 I CB 0.544 38.458 38.000 -0.143 0.000 1.403 5 I HN 0.232 nan 8.210 nan 0.000 0.539 6 K N 6.491 126.855 120.400 -0.061 0.000 2.284 6 K HA 0.271 4.592 4.320 0.001 0.000 0.287 6 K C -1.022 175.564 176.600 -0.024 0.000 1.081 6 K CA -0.292 55.971 56.287 -0.039 0.000 0.910 6 K CB 0.551 33.035 32.500 -0.028 0.000 1.088 6 K HN 0.369 nan 8.250 nan 0.000 0.478 7 V N 6.795 126.699 119.914 -0.017 0.000 2.455 7 V HA 0.078 4.198 4.120 0.001 0.000 0.273 7 V C 1.647 177.749 176.094 0.013 0.000 1.045 7 V CA -0.233 62.070 62.300 0.004 0.000 0.976 7 V CB 1.051 32.885 31.823 0.017 0.000 0.993 7 V HN 0.873 nan 8.190 nan 0.000 0.475 8 K N 3.409 123.821 120.400 0.021 0.000 2.002 8 K HA -0.108 4.212 4.320 0.001 0.000 0.209 8 K C 0.864 177.490 176.600 0.043 0.000 1.048 8 K CA 1.238 57.542 56.287 0.029 0.000 0.930 8 K CB 0.209 32.728 32.500 0.031 0.000 0.714 8 K HN 0.608 nan 8.250 nan 0.000 0.438 9 Q N 0.347 120.182 119.800 0.057 0.000 2.226 9 Q HA 0.333 4.673 4.340 0.001 0.000 0.256 9 Q C -2.532 173.501 176.000 0.055 0.000 0.962 9 Q CA -2.465 53.387 55.803 0.082 0.000 0.887 9 Q CB 1.719 30.527 28.738 0.116 0.000 1.282 9 Q HN 0.016 nan 8.270 nan 0.000 0.449 10 P HA 0.068 nan 4.420 nan 0.000 0.269 10 P C -1.134 176.132 177.300 -0.057 0.000 1.215 10 P CA -0.153 62.886 63.100 -0.103 0.000 0.780 10 P CB 0.659 32.127 31.700 -0.387 0.000 0.898 11 V N 3.028 122.926 119.914 -0.026 0.000 2.513 11 V HA 0.235 4.356 4.120 0.001 0.000 0.299 11 V C 0.026 176.139 176.094 0.032 0.000 1.035 11 V CA -0.696 61.628 62.300 0.040 0.000 0.889 11 V CB 2.110 33.991 31.823 0.097 0.000 0.988 11 V HN 0.197 nan 8.190 nan 0.000 0.440 12 V N 4.148 124.098 119.914 0.059 0.000 2.432 12 V HA 0.356 4.476 4.120 0.001 0.000 0.275 12 V C 0.179 176.323 176.094 0.084 0.000 1.043 12 V CA -0.313 62.047 62.300 0.099 0.000 0.925 12 V CB 1.306 33.190 31.823 0.102 0.000 0.985 12 V HN 0.935 nan 8.190 nan 0.000 0.466 13 E N 5.210 125.499 120.200 0.148 0.000 2.158 13 E HA 0.499 4.849 4.350 0.001 0.000 0.271 13 E C -1.458 175.164 176.600 0.036 0.000 0.911 13 E CA -0.673 55.805 56.400 0.130 0.000 0.767 13 E CB 1.422 31.319 29.700 0.328 0.000 1.120 13 E HN 0.624 nan 8.360 nan 0.000 0.405 14 L N 4.218 125.387 121.223 -0.091 0.000 2.295 14 L HA 0.344 4.685 4.340 0.001 0.000 0.281 14 L C 0.066 176.684 176.870 -0.419 0.000 1.018 14 L CA -0.919 53.781 54.840 -0.233 0.000 0.841 14 L CB 1.056 42.981 42.059 -0.223 0.000 1.218 14 L HN 0.507 nan 8.230 nan 0.000 0.424 15 D N 1.807 121.937 120.400 -0.450 0.000 2.339 15 D HA 0.428 5.068 4.640 0.001 0.000 0.245 15 D C 0.307 176.344 176.300 -0.438 0.000 1.115 15 D CA 0.243 53.973 54.000 -0.450 0.000 0.917 15 D CB 2.077 42.788 40.800 -0.148 0.000 1.192 15 D HN 0.601 nan 8.370 nan 0.000 0.428 16 G N 1.256 109.781 108.800 -0.460 0.000 3.175 16 G HA2 0.322 4.282 3.960 0.001 0.000 0.153 16 G HA3 0.322 4.282 3.960 0.001 0.000 0.153 16 G C -0.690 174.067 174.900 -0.238 0.000 1.216 16 G CA -0.349 44.543 45.100 -0.346 0.000 0.943 16 G HN 0.490 nan 8.290 nan 0.000 0.611 17 D N -0.202 120.054 120.400 -0.240 0.000 2.419 17 D HA 0.352 4.992 4.640 0.001 0.000 0.234 17 D C 0.191 176.290 176.300 -0.335 0.000 1.014 17 D CA -0.222 53.622 54.000 -0.259 0.000 0.919 17 D CB 2.261 42.912 40.800 -0.248 0.000 1.366 17 D HN 0.584 nan 8.370 nan 0.000 0.490 18 E N -0.259 119.611 120.200 -0.549 0.000 3.551 18 E HA -0.366 3.984 4.350 0.001 0.000 0.403 18 E C 1.183 177.414 176.600 -0.615 0.000 1.596 18 E CA 1.139 56.895 56.400 -1.073 0.000 1.713 18 E CB -0.680 28.499 29.700 -0.868 0.000 1.618 18 E HN 0.358 nan 8.360 nan 0.000 0.429 19 M N 1.201 120.616 119.600 -0.308 0.000 2.106 19 M HA -0.154 4.327 4.480 0.001 0.000 0.259 19 M C 2.427 178.682 176.300 -0.076 0.000 1.068 19 M CA 2.936 58.202 55.300 -0.057 0.000 1.100 19 M CB -0.671 31.958 32.600 0.048 0.000 1.351 19 M HN 0.612 nan 8.290 nan 0.000 0.404 20 T N -2.257 112.240 114.554 -0.095 0.000 2.833 20 T HA -0.172 4.178 4.350 0.001 0.000 0.269 20 T C 1.995 176.732 174.700 0.062 0.000 1.054 20 T CA 1.469 63.562 62.100 -0.011 0.000 1.135 20 T CB -0.599 68.234 68.868 -0.059 0.000 0.869 20 T HN 0.510 nan 8.240 nan 0.000 0.466 21 R N 0.885 121.362 120.500 -0.038 0.000 2.075 21 R HA 0.044 4.385 4.340 0.001 0.000 0.232 21 R C 2.425 178.805 176.300 0.133 0.000 1.126 21 R CA 1.229 57.347 56.100 0.031 0.000 0.963 21 R CB -0.460 29.799 30.300 -0.067 0.000 0.858 21 R HN 0.469 nan 8.270 nan 0.000 0.435 22 I N 0.533 121.114 120.570 0.018 0.000 2.179 22 I HA -0.313 3.858 4.170 0.001 0.000 0.242 22 I C 2.300 178.461 176.117 0.073 0.000 1.088 22 I CA 1.397 62.682 61.300 -0.024 0.000 1.357 22 I CB -0.237 37.572 38.000 -0.319 0.000 1.051 22 I HN 0.210 nan 8.210 nan 0.000 0.409 23 I N -0.312 120.320 120.570 0.103 0.000 2.286 23 I HA -0.321 3.849 4.170 0.001 0.000 0.248 23 I C 2.473 178.735 176.117 0.243 0.000 1.115 23 I CA 1.331 62.727 61.300 0.160 0.000 1.392 23 I CB -0.400 37.700 38.000 0.167 0.000 1.065 23 I HN 0.509 nan 8.210 nan 0.000 0.418 24 W N 2.157 123.529 121.300 0.121 0.000 2.335 24 W HA -0.310 4.351 4.660 0.001 0.000 0.311 24 W C 2.133 178.768 176.519 0.192 0.000 1.213 24 W CA 2.376 59.853 57.345 0.220 0.000 1.274 24 W CB -0.317 29.275 29.460 0.220 0.000 1.148 24 W HN 0.226 nan 8.180 nan 0.000 0.498 25 D N -0.153 120.452 120.400 0.342 0.000 2.144 25 D HA -0.171 4.469 4.640 0.001 0.000 0.200 25 D C 2.169 178.499 176.300 0.050 0.000 0.978 25 D CA 1.811 55.926 54.000 0.191 0.000 0.833 25 D CB -0.079 40.840 40.800 0.199 0.000 0.961 25 D HN 0.048 nan 8.370 nan 0.000 0.470 26 K N -0.047 120.392 120.400 0.065 0.000 2.026 26 K HA -0.104 4.217 4.320 0.001 0.000 0.208 26 K C 2.285 178.852 176.600 -0.055 0.000 1.048 26 K CA 1.013 57.317 56.287 0.027 0.000 0.929 26 K CB -0.144 32.398 32.500 0.069 0.000 0.713 26 K HN 0.281 nan 8.250 nan 0.000 0.439 27 I N 1.461 121.967 120.570 -0.106 0.000 2.163 27 I HA -0.332 3.838 4.170 0.001 0.000 0.243 27 I C 2.678 178.523 176.117 -0.452 0.000 1.085 27 I CA 1.351 62.494 61.300 -0.261 0.000 1.347 27 I CB -0.302 37.490 38.000 -0.346 0.000 1.044 27 I HN 0.213 nan 8.210 nan 0.000 0.408 28 K N 1.185 121.259 120.400 -0.543 0.000 2.002 28 K HA -0.211 4.109 4.320 0.001 0.000 0.209 28 K C 2.201 178.618 176.600 -0.305 0.000 1.048 28 K CA 1.419 57.346 56.287 -0.598 0.000 0.930 28 K CB 0.066 32.339 32.500 -0.379 0.000 0.714 28 K HN 0.100 nan 8.250 nan 0.000 0.438 29 K N 0.827 121.127 120.400 -0.167 0.000 2.097 29 K HA -0.130 4.190 4.320 0.001 0.000 0.206 29 K C 2.012 178.565 176.600 -0.080 0.000 1.049 29 K CA 1.522 57.751 56.287 -0.097 0.000 0.933 29 K CB -0.037 32.436 32.500 -0.045 0.000 0.717 29 K HN 0.256 nan 8.250 nan 0.000 0.442 30 K N -0.073 120.286 120.400 -0.069 0.000 2.276 30 K HA 0.199 4.519 4.320 0.001 0.000 0.198 30 K C 1.932 178.569 176.600 0.061 0.000 1.052 30 K CA 0.212 56.491 56.287 -0.013 0.000 0.984 30 K CB 0.401 32.898 32.500 -0.004 0.000 0.836 30 K HN -0.028 nan 8.250 nan 0.000 0.490 31 L N -0.188 121.027 121.223 -0.012 0.000 2.638 31 L HA 0.186 4.526 4.340 0.001 0.000 0.232 31 L C 1.120 178.056 176.870 0.111 0.000 1.099 31 L CA 0.055 54.923 54.840 0.047 0.000 0.883 31 L CB 0.281 42.278 42.059 -0.103 0.000 1.136 31 L HN 0.035 nan 8.230 nan 0.000 0.492 32 I N -0.836 119.692 120.570 -0.069 0.000 3.518 32 I HA 0.013 4.183 4.170 0.001 0.000 0.260 32 I C 1.982 178.039 176.117 -0.101 0.000 1.148 32 I CA 0.624 61.852 61.300 -0.120 0.000 1.440 32 I CB -0.230 37.457 38.000 -0.522 0.000 1.485 32 I HN -0.084 nan 8.210 nan 0.000 0.456 33 L N 1.079 122.210 121.223 -0.153 0.000 2.127 33 L HA -0.128 4.213 4.340 0.001 0.000 0.211 33 L C -0.524 176.260 176.870 -0.144 0.000 1.089 33 L CA 1.493 56.255 54.840 -0.129 0.000 0.757 33 L CB -1.750 40.238 42.059 -0.119 0.000 0.899 33 L HN 0.214 nan 8.230 nan 0.000 0.434 34 P HA -0.131 nan 4.420 nan 0.000 0.223 34 P C 0.646 177.627 177.300 -0.532 0.000 1.151 34 P CA 1.347 64.227 63.100 -0.367 0.000 0.787 34 P CB 0.053 31.460 31.700 -0.489 0.000 0.788 35 Y N -2.124 118.026 120.300 -0.250 0.000 2.462 35 Y HA 0.289 4.840 4.550 0.001 0.000 0.253 35 Y C 0.972 176.597 175.900 -0.459 0.000 1.095 35 Y CA -0.185 57.683 58.100 -0.387 0.000 1.283 35 Y CB 0.183 38.257 38.460 -0.645 0.000 1.138 35 Y HN -0.223 nan 8.280 nan 0.000 0.522 36 L N 0.712 121.790 121.223 -0.242 0.000 2.365 36 L HA 0.368 4.708 4.340 0.001 0.000 0.273 36 L C -1.097 175.698 176.870 -0.125 0.000 1.000 36 L CA -0.941 53.771 54.840 -0.212 0.000 0.819 36 L CB 1.827 43.760 42.059 -0.210 0.000 1.284 36 L HN -0.119 nan 8.230 nan 0.000 0.418 37 D N 3.330 123.673 120.400 -0.096 0.000 2.441 37 D HA 0.390 5.030 4.640 0.001 0.000 0.221 37 D C -0.765 175.513 176.300 -0.038 0.000 1.156 37 D CA -0.208 53.755 54.000 -0.062 0.000 0.896 37 D CB 0.928 41.696 40.800 -0.053 0.000 1.028 37 D HN 0.261 nan 8.370 nan 0.000 0.509 38 V N 1.079 120.979 119.914 -0.022 0.000 2.735 38 V HA 0.579 4.699 4.120 0.001 0.000 0.310 38 V C -0.446 175.658 176.094 0.018 0.000 1.061 38 V CA -1.117 61.188 62.300 0.009 0.000 0.913 38 V CB 1.947 33.795 31.823 0.042 0.000 1.005 38 V HN 0.295 nan 8.190 nan 0.000 0.428 39 D N 3.751 124.160 120.400 0.014 0.000 2.396 39 D HA 0.431 5.071 4.640 0.001 0.000 0.225 39 D C -0.504 175.802 176.300 0.010 0.000 1.121 39 D CA -0.061 53.940 54.000 0.001 0.000 0.853 39 D CB 0.793 41.579 40.800 -0.024 0.000 1.043 39 D HN 0.685 nan 8.370 nan 0.000 0.500 40 L N 4.429 125.684 121.223 0.053 0.000 2.257 40 L HA 0.322 4.662 4.340 0.001 0.000 0.290 40 L C 0.484 177.408 176.870 0.089 0.000 1.044 40 L CA -0.822 54.084 54.840 0.110 0.000 0.810 40 L CB 0.926 43.114 42.059 0.214 0.000 1.193 40 L HN 0.078 nan 8.230 nan 0.000 0.425 41 K N 4.139 124.571 120.400 0.054 0.000 2.250 41 K HA 0.150 4.470 4.320 0.001 0.000 0.285 41 K C -0.742 175.963 176.600 0.175 0.000 1.097 41 K CA -0.299 56.024 56.287 0.059 0.000 0.913 41 K CB 0.357 32.875 32.500 0.031 0.000 1.179 41 K HN 0.300 nan 8.250 nan 0.000 0.462 42 Y N 2.923 123.185 120.300 -0.062 0.000 2.336 42 Y HA 0.135 4.685 4.550 0.001 0.000 0.335 42 Y C -0.974 174.754 175.900 -0.286 0.000 1.046 42 Y CA -0.290 57.784 58.100 -0.043 0.000 1.198 42 Y CB 0.496 38.947 38.460 -0.016 0.000 1.182 42 Y HN 0.395 nan 8.280 nan 0.000 0.502 43 Y N 4.546 124.532 120.300 -0.523 0.000 2.326 43 Y HA 0.191 4.741 4.550 0.001 0.000 0.329 43 Y C -0.484 175.017 175.900 -0.666 0.000 0.973 43 Y CA -1.343 56.505 58.100 -0.419 0.000 1.162 43 Y CB 1.108 39.434 38.460 -0.224 0.000 1.147 43 Y HN 0.539 nan 8.280 nan 0.000 0.456 44 D N 4.613 124.762 120.400 -0.418 0.000 2.352 44 D HA 0.182 4.822 4.640 0.001 0.000 0.245 44 D C -0.034 176.162 176.300 -0.174 0.000 1.224 44 D CA 0.229 54.047 54.000 -0.303 0.000 0.879 44 D CB 0.803 41.582 40.800 -0.035 0.000 1.057 44 D HN 0.652 nan 8.370 nan 0.000 0.491 45 L N 3.251 124.351 121.223 -0.205 0.000 2.912 45 L HA 0.095 4.435 4.340 0.001 0.000 0.240 45 L C 1.039 177.809 176.870 -0.166 0.000 1.262 45 L CA -0.368 54.367 54.840 -0.174 0.000 1.058 45 L CB -0.284 41.662 42.059 -0.188 0.000 1.383 45 L HN 0.258 nan 8.230 nan 0.000 0.512 46 S N -1.409 114.207 115.700 -0.140 0.000 2.589 46 S HA 0.141 4.611 4.470 0.001 0.000 0.265 46 S C 1.458 175.986 174.600 -0.120 0.000 1.342 46 S CA -0.741 57.383 58.200 -0.128 0.000 1.005 46 S CB 1.791 64.942 63.200 -0.082 0.000 0.909 46 S HN -0.007 nan 8.310 nan 0.000 0.555 47 V N 1.200 121.039 119.914 -0.125 0.000 2.332 47 V HA -0.138 3.982 4.120 0.001 0.000 0.248 47 V C 2.895 178.950 176.094 -0.065 0.000 1.055 47 V CA 2.153 64.391 62.300 -0.104 0.000 1.038 47 V CB -1.033 30.698 31.823 -0.154 0.000 0.651 47 V HN 0.896 nan 8.190 nan 0.000 0.450 48 E N -0.167 120.008 120.200 -0.042 0.000 2.106 48 E HA -0.175 4.175 4.350 0.001 0.000 0.192 48 E C 2.544 179.132 176.600 -0.020 0.000 0.984 48 E CA 1.525 57.927 56.400 0.004 0.000 0.806 48 E CB -0.200 29.524 29.700 0.041 0.000 0.750 48 E HN 0.562 nan 8.360 nan 0.000 0.458 49 S N 0.210 115.883 115.700 -0.045 0.000 2.355 49 S HA -0.109 4.361 4.470 0.001 0.000 0.222 49 S C 1.989 176.515 174.600 -0.123 0.000 1.031 49 S CA 0.914 59.079 58.200 -0.057 0.000 0.993 49 S CB 0.027 63.195 63.200 -0.054 0.000 0.859 49 S HN 0.172 nan 8.310 nan 0.000 0.453 50 R N 0.369 120.758 120.500 -0.186 0.000 2.081 50 R HA -0.093 4.248 4.340 0.001 0.000 0.235 50 R C 2.157 178.142 176.300 -0.524 0.000 1.131 50 R CA 1.742 57.634 56.100 -0.347 0.000 0.960 50 R CB -0.525 29.561 30.300 -0.356 0.000 0.856 50 R HN 0.513 nan 8.270 nan 0.000 0.436 51 D N 0.201 120.412 120.400 -0.314 0.000 2.117 51 D HA -0.116 4.525 4.640 0.001 0.000 0.197 51 D C 1.776 178.090 176.300 0.023 0.000 0.987 51 D CA 1.481 55.428 54.000 -0.087 0.000 0.829 51 D CB 0.005 40.904 40.800 0.165 0.000 0.961 51 D HN 0.232 nan 8.370 nan 0.000 0.460 52 A N -0.523 122.298 122.820 0.003 0.000 1.933 52 A HA -0.120 4.200 4.320 0.001 0.000 0.218 52 A C 2.207 179.796 177.584 0.008 0.000 1.175 52 A CA 2.297 54.365 52.037 0.051 0.000 0.628 52 A CB -0.979 18.041 19.000 0.033 0.000 0.814 52 A HN 0.441 nan 8.150 nan 0.000 0.444 53 T N -4.436 110.065 114.554 -0.089 0.000 3.163 53 T HA 0.298 4.648 4.350 0.001 0.000 0.252 53 T C 0.488 175.078 174.700 -0.183 0.000 1.056 53 T CA 0.719 62.758 62.100 -0.102 0.000 0.947 53 T CB -0.349 68.458 68.868 -0.101 0.000 1.016 53 T HN 0.534 nan 8.240 nan 0.000 0.554 54 S N 1.801 117.334 115.700 -0.280 0.000 3.614 54 S HA -0.180 4.291 4.470 0.001 0.000 0.360 54 S C 0.542 174.681 174.600 -0.768 0.000 1.023 54 S CA 0.881 58.798 58.200 -0.471 0.000 1.114 54 S CB -2.073 61.128 63.200 0.001 0.000 0.907 54 S HN 0.906 nan 8.310 nan 0.000 0.470 55 D N -1.005 118.843 120.400 -0.921 0.000 3.046 55 D HA -0.212 4.429 4.640 0.001 0.000 0.210 55 D C 0.841 176.976 176.300 -0.275 0.000 1.124 55 D CA 1.981 55.614 54.000 -0.612 0.000 0.986 55 D CB -0.606 39.858 40.800 -0.559 0.000 1.118 55 D HN 0.616 nan 8.370 nan 0.000 0.416 56 K N 0.399 120.674 120.400 -0.207 0.000 2.148 56 K HA 0.013 4.333 4.320 0.001 0.000 0.204 56 K C 1.935 178.493 176.600 -0.070 0.000 1.050 56 K CA 1.341 57.569 56.287 -0.099 0.000 0.942 56 K CB -0.493 31.971 32.500 -0.061 0.000 0.724 56 K HN 0.409 nan 8.250 nan 0.000 0.446 57 I N 0.796 121.318 120.570 -0.080 0.000 2.335 57 I HA -0.253 3.918 4.170 0.001 0.000 0.251 57 I C 1.492 177.583 176.117 -0.044 0.000 1.129 57 I CA 1.709 63.000 61.300 -0.015 0.000 1.402 57 I CB -0.535 37.448 38.000 -0.029 0.000 1.069 57 I HN 0.238 nan 8.210 nan 0.000 0.424 58 T N -0.277 114.214 114.554 -0.105 0.000 2.777 58 T HA -0.232 4.118 4.350 0.001 0.000 0.266 58 T C 1.750 176.378 174.700 -0.119 0.000 1.040 58 T CA 1.704 63.732 62.100 -0.120 0.000 1.141 58 T CB -0.238 68.559 68.868 -0.118 0.000 0.868 58 T HN 0.422 nan 8.240 nan 0.000 0.444 59 Q N 1.275 121.021 119.800 -0.091 0.000 2.050 59 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 59 Q C 1.841 177.781 176.000 -0.099 0.000 0.980 59 Q CA 1.703 57.460 55.803 -0.076 0.000 0.840 59 Q CB -0.339 28.372 28.738 -0.044 0.000 0.898 59 Q HN 0.388 nan 8.270 nan 0.000 0.424 60 D N 0.090 120.442 120.400 -0.081 0.000 2.123 60 D HA -0.182 4.458 4.640 0.001 0.000 0.196 60 D C 1.708 177.790 176.300 -0.362 0.000 0.992 60 D CA 1.540 55.492 54.000 -0.079 0.000 0.833 60 D CB -0.441 40.427 40.800 0.114 0.000 0.954 60 D HN 0.440 nan 8.370 nan 0.000 0.455 61 A N 1.314 123.806 122.820 -0.546 0.000 1.883 61 A HA -0.091 4.229 4.320 0.001 0.000 0.217 61 A C 2.374 179.667 177.584 -0.484 0.000 1.186 61 A CA 2.461 53.949 52.037 -0.915 0.000 0.624 61 A CB -0.783 17.902 19.000 -0.524 0.000 0.822 61 A HN 0.253 nan 8.150 nan 0.000 0.444 62 A N -0.374 122.281 122.820 -0.275 0.000 1.933 62 A HA -0.180 4.141 4.320 0.001 0.000 0.218 62 A C 1.908 179.407 177.584 -0.141 0.000 1.175 62 A CA 1.765 53.701 52.037 -0.168 0.000 0.628 62 A CB -0.516 18.416 19.000 -0.114 0.000 0.814 62 A HN 0.639 nan 8.150 nan 0.000 0.444 63 E N -0.435 119.679 120.200 -0.143 0.000 2.152 63 E HA -0.006 4.344 4.350 0.001 0.000 0.192 63 E C 2.204 178.750 176.600 -0.089 0.000 0.983 63 E CA 0.757 57.099 56.400 -0.097 0.000 0.818 63 E CB -0.214 29.444 29.700 -0.070 0.000 0.758 63 E HN 0.632 nan 8.360 nan 0.000 0.467 64 A N 0.886 123.629 122.820 -0.128 0.000 1.930 64 A HA -0.129 4.191 4.320 0.001 0.000 0.217 64 A C 2.112 179.755 177.584 0.099 0.000 1.175 64 A CA 0.827 52.882 52.037 0.029 0.000 0.627 64 A CB -0.425 18.553 19.000 -0.037 0.000 0.815 64 A HN 0.138 nan 8.150 nan 0.000 0.443 65 I N -0.599 119.961 120.570 -0.017 0.000 2.226 65 I HA -0.255 3.916 4.170 0.001 0.000 0.245 65 I C 2.527 178.659 176.117 0.024 0.000 1.100 65 I CA 1.831 63.149 61.300 0.029 0.000 1.374 65 I CB -0.196 37.788 38.000 -0.026 0.000 1.057 65 I HN 0.343 nan 8.210 nan 0.000 0.413 66 K N 1.299 121.681 120.400 -0.030 0.000 2.148 66 K HA -0.215 4.105 4.320 0.001 0.000 0.204 66 K C 2.209 178.768 176.600 -0.068 0.000 1.050 66 K CA 1.255 57.514 56.287 -0.047 0.000 0.942 66 K CB 0.048 32.512 32.500 -0.060 0.000 0.724 66 K HN 0.120 nan 8.250 nan 0.000 0.446 67 K N -0.499 119.831 120.400 -0.116 0.000 2.025 67 K HA -0.149 4.171 4.320 0.001 0.000 0.207 67 K C 1.446 177.834 176.600 -0.354 0.000 1.049 67 K CA 1.505 57.623 56.287 -0.280 0.000 0.933 67 K CB -0.051 32.181 32.500 -0.447 0.000 0.714 67 K HN 0.199 nan 8.250 nan 0.000 0.438 68 Y N -1.244 119.075 120.300 0.032 0.000 2.510 68 Y HA 0.170 4.720 4.550 0.001 0.000 0.273 68 Y C 1.672 177.610 175.900 0.063 0.000 1.119 68 Y CA 0.434 58.564 58.100 0.051 0.000 1.286 68 Y CB 1.104 39.604 38.460 0.066 0.000 1.061 68 Y HN 0.432 nan 8.280 nan 0.000 0.542 69 G N -0.272 108.631 108.800 0.171 0.000 2.399 69 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 69 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 69 G C -0.253 174.779 174.900 0.221 0.000 1.096 69 G CA 0.012 45.212 45.100 0.166 0.000 0.650 69 G HN 0.065 nan 8.290 nan 0.000 0.512 70 V N 1.125 121.167 119.914 0.213 0.000 2.638 70 V HA 0.800 4.920 4.120 0.001 0.000 0.306 70 V C 0.451 176.621 176.094 0.126 0.000 1.052 70 V CA -0.009 62.408 62.300 0.196 0.000 0.885 70 V CB 1.598 33.519 31.823 0.163 0.000 0.999 70 V HN 1.192 nan 8.190 nan 0.000 0.424 71 G N 3.887 112.743 108.800 0.094 0.000 2.542 71 G HA2 0.813 4.774 3.960 0.001 0.000 0.311 71 G HA3 0.813 4.774 3.960 0.001 0.000 0.311 71 G C -1.303 173.594 174.900 -0.006 0.000 1.298 71 G CA -0.583 44.537 45.100 0.032 0.000 0.973 71 G HN 0.596 nan 8.290 nan 0.000 0.487 72 I N 1.208 121.739 120.570 -0.065 0.000 2.418 72 I HA 0.395 4.565 4.170 0.001 0.000 0.287 72 I C -0.168 175.902 176.117 -0.079 0.000 1.008 72 I CA -0.692 60.534 61.300 -0.124 0.000 1.104 72 I CB 2.226 39.985 38.000 -0.402 0.000 1.264 72 I HN 0.294 nan 8.210 nan 0.000 0.438 73 K N 5.883 126.233 120.400 -0.084 0.000 2.270 73 K HA 0.510 4.830 4.320 0.001 0.000 0.255 73 K C -1.006 175.282 176.600 -0.521 0.000 0.936 73 K CA -0.488 55.634 56.287 -0.275 0.000 0.809 73 K CB 2.091 34.473 32.500 -0.197 0.000 1.131 73 K HN 0.740 nan 8.250 nan 0.000 0.427 74 C N 3.400 122.038 119.300 -1.102 0.000 2.459 74 C HA 0.662 5.122 4.460 0.001 0.000 0.374 74 C C 0.584 175.271 174.990 -0.504 0.000 1.241 74 C CA -0.490 57.810 59.018 -1.196 0.000 2.352 74 C CB -0.108 26.546 27.740 -1.809 0.000 2.490 74 C HN 0.919 nan 8.230 nan 0.000 0.583 75 A N 4.303 126.954 122.820 -0.281 0.000 2.540 75 A HA 0.498 4.818 4.320 0.001 0.000 0.239 75 A C 0.629 178.083 177.584 -0.218 0.000 1.061 75 A CA 0.791 52.717 52.037 -0.186 0.000 0.758 75 A CB -0.125 18.802 19.000 -0.121 0.000 0.991 75 A HN 1.212 nan 8.150 nan 0.000 0.502 76 T N -0.044 114.402 114.554 -0.179 0.000 2.930 76 T HA 0.712 5.063 4.350 0.001 0.000 0.290 76 T C -0.219 174.400 174.700 -0.135 0.000 1.052 76 T CA -0.651 61.346 62.100 -0.172 0.000 1.017 76 T CB 1.044 69.815 68.868 -0.162 0.000 1.137 76 T HN 0.409 nan 8.240 nan 0.000 0.511 77 I N 1.468 121.958 120.570 -0.134 0.000 2.359 77 I HA 0.300 4.470 4.170 0.001 0.000 0.294 77 I C 0.074 176.147 176.117 -0.072 0.000 0.987 77 I CA -0.660 60.572 61.300 -0.112 0.000 1.225 77 I CB 1.727 39.638 38.000 -0.148 0.000 1.366 77 I HN 0.679 nan 8.210 nan 0.000 0.466 78 T N 7.707 122.234 114.554 -0.045 0.000 2.762 78 T HA 0.266 4.617 4.350 0.001 0.000 0.303 78 T C -2.174 172.521 174.700 -0.008 0.000 0.977 78 T CA -1.113 60.982 62.100 -0.007 0.000 0.961 78 T CB 0.478 69.348 68.868 0.004 0.000 0.944 78 T HN 0.407 nan 8.240 nan 0.000 0.481 79 P HA 0.129 nan 4.420 nan 0.000 0.266 79 P C -0.700 176.597 177.300 -0.005 0.000 1.195 79 P CA -0.139 62.958 63.100 -0.005 0.000 0.768 79 P CB 0.794 32.512 31.700 0.031 0.000 0.838 80 D N 1.364 121.759 120.400 -0.008 0.000 2.650 80 D HA 0.137 4.777 4.640 0.001 0.000 0.255 80 D C 0.905 177.204 176.300 -0.002 0.000 1.135 80 D CA -0.510 53.487 54.000 -0.006 0.000 1.099 80 D CB 0.124 40.923 40.800 -0.001 0.000 1.273 80 D HN 0.096 nan 8.370 nan 0.000 0.628 81 E N 0.187 120.385 120.200 -0.002 0.000 2.033 81 E HA -0.118 4.233 4.350 0.001 0.000 0.199 81 E C 2.001 178.615 176.600 0.023 0.000 1.011 81 E CA 2.404 58.804 56.400 0.001 0.000 0.815 81 E CB -0.919 28.780 29.700 -0.002 0.000 0.755 81 E HN 0.540 nan 8.360 nan 0.000 0.451 82 A N 1.115 123.955 122.820 0.034 0.000 1.883 82 A HA -0.238 4.082 4.320 0.001 0.000 0.217 82 A C 2.153 179.802 177.584 0.109 0.000 1.186 82 A CA 1.887 53.961 52.037 0.061 0.000 0.624 82 A CB -0.494 18.542 19.000 0.060 0.000 0.822 82 A HN 0.091 nan 8.150 nan 0.000 0.444 83 R N -0.808 119.753 120.500 0.101 0.000 2.081 83 R HA -0.096 4.245 4.340 0.001 0.000 0.235 83 R C 2.087 178.497 176.300 0.184 0.000 1.131 83 R CA 1.479 57.667 56.100 0.146 0.000 0.960 83 R CB -0.688 29.606 30.300 -0.010 0.000 0.856 83 R HN 0.404 nan 8.270 nan 0.000 0.436 84 V N 1.733 121.699 119.914 0.086 0.000 2.332 84 V HA -0.314 3.806 4.120 0.001 0.000 0.248 84 V C 2.484 178.633 176.094 0.092 0.000 1.055 84 V CA 1.967 64.306 62.300 0.064 0.000 1.038 84 V CB -0.490 31.329 31.823 -0.006 0.000 0.651 84 V HN 0.370 nan 8.190 nan 0.000 0.450 85 K N 0.215 120.665 120.400 0.083 0.000 1.984 85 K HA -0.250 4.071 4.320 0.001 0.000 0.209 85 K C 2.262 178.905 176.600 0.071 0.000 1.046 85 K CA 2.080 58.404 56.287 0.062 0.000 0.934 85 K CB -0.274 32.252 32.500 0.043 0.000 0.717 85 K HN 0.514 nan 8.250 nan 0.000 0.438 86 E N -0.867 119.404 120.200 0.119 0.000 2.153 86 E HA -0.158 4.192 4.350 0.001 0.000 0.194 86 E C 0.462 176.955 176.600 -0.178 0.000 0.988 86 E CA 1.017 57.416 56.400 -0.001 0.000 0.811 86 E CB 0.098 29.834 29.700 0.061 0.000 0.746 86 E HN 0.332 nan 8.360 nan 0.000 0.466 87 F N 0.553 120.509 119.950 0.011 0.000 2.708 87 F HA 0.282 4.809 4.527 0.001 0.000 0.300 87 F C 0.056 175.848 175.800 -0.013 0.000 1.118 87 F CA -0.569 57.437 58.000 0.010 0.000 1.307 87 F CB 0.161 39.175 39.000 0.022 0.000 0.986 87 F HN -0.161 nan 8.300 nan 0.000 0.522 88 N N 1.936 120.697 118.700 0.101 0.000 2.698 88 N HA -0.220 4.520 4.740 0.001 0.000 0.258 88 N C -0.321 175.173 175.510 -0.026 0.000 0.978 88 N CA 0.565 53.633 53.050 0.029 0.000 0.777 88 N CB -1.040 37.449 38.487 0.003 0.000 0.907 88 N HN 0.376 nan 8.380 nan 0.000 0.543 89 L N 0.528 121.760 121.223 0.015 0.000 2.417 89 L HA 0.099 4.439 4.340 0.001 0.000 0.268 89 L C 2.109 178.933 176.870 -0.076 0.000 1.158 89 L CA -0.620 54.209 54.840 -0.018 0.000 0.819 89 L CB 0.486 42.593 42.059 0.079 0.000 1.112 89 L HN 0.225 nan 8.230 nan 0.000 0.458 90 H N 1.131 120.271 119.070 0.117 0.000 2.423 90 H HA 0.133 4.689 4.556 0.001 0.000 0.297 90 H C 0.100 175.279 175.328 -0.249 0.000 1.075 90 H CA 0.955 57.010 56.048 0.011 0.000 1.342 90 H CB 0.238 30.099 29.762 0.166 0.000 1.395 90 H HN 0.462 nan 8.280 nan 0.000 0.530 91 K N -0.680 119.422 120.400 -0.496 0.000 2.548 91 K HA 0.266 4.587 4.320 0.001 0.000 0.282 91 K C -0.754 175.361 176.600 -0.809 0.000 1.006 91 K CA -0.713 55.095 56.287 -0.798 0.000 0.892 91 K CB 2.510 34.224 32.500 -1.310 0.000 1.499 91 K HN -0.110 nan 8.250 nan 0.000 0.433 92 M N 2.616 121.914 119.600 -0.502 0.000 3.213 92 M HA 0.193 4.673 4.480 0.001 0.000 0.275 92 M C -1.286 174.876 176.300 -0.230 0.000 1.424 92 M CA -0.368 54.770 55.300 -0.271 0.000 1.561 92 M CB -0.057 32.455 32.600 -0.147 0.000 1.109 92 M HN 0.389 nan 8.290 nan 0.000 0.552 93 W N 3.973 125.272 121.300 -0.002 0.000 2.293 93 W HA 0.001 4.662 4.660 0.001 0.000 0.342 93 W C 0.639 177.149 176.519 -0.014 0.000 1.274 93 W CA -0.284 57.058 57.345 -0.005 0.000 1.290 93 W CB 0.201 29.656 29.460 -0.010 0.000 1.176 93 W HN 0.390 nan 8.180 nan 0.000 0.570 94 K N 1.757 122.306 120.400 0.248 0.000 2.230 94 K HA 0.108 4.428 4.320 0.001 0.000 0.253 94 K C 0.553 177.217 176.600 0.107 0.000 1.008 94 K CA -0.558 55.807 56.287 0.131 0.000 0.910 94 K CB 0.570 33.135 32.500 0.108 0.000 0.994 94 K HN 0.410 nan 8.250 nan 0.000 0.495 95 S N 1.479 117.219 115.700 0.067 0.000 2.544 95 S HA 0.034 4.504 4.470 0.001 0.000 0.290 95 S C -1.791 172.820 174.600 0.018 0.000 1.276 95 S CA -1.196 57.027 58.200 0.039 0.000 1.075 95 S CB 0.416 63.642 63.200 0.044 0.000 0.849 95 S HN 0.287 nan 8.310 nan 0.000 0.494 96 P HA -0.049 nan 4.420 nan 0.000 0.218 96 P C 1.076 178.346 177.300 -0.050 0.000 1.149 96 P CA 0.819 63.891 63.100 -0.046 0.000 0.817 96 P CB 0.084 31.735 31.700 -0.083 0.000 0.785 97 N N -0.414 118.257 118.700 -0.048 0.000 2.120 97 N HA -0.096 4.644 4.740 0.001 0.000 0.188 97 N C 2.018 177.500 175.510 -0.047 0.000 1.024 97 N CA 1.774 54.790 53.050 -0.056 0.000 0.852 97 N CB -1.229 37.224 38.487 -0.057 0.000 1.003 97 N HN 0.167 nan 8.380 nan 0.000 0.424 98 G N 0.207 109.000 108.800 -0.012 0.000 2.408 98 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 98 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 98 G C 1.609 176.510 174.900 0.002 0.000 1.150 98 G CA 1.247 46.352 45.100 0.009 0.000 0.776 98 G HN 0.265 nan 8.290 nan 0.000 0.542 99 T N 1.280 115.835 114.554 0.001 0.000 2.737 99 T HA -0.007 4.344 4.350 0.001 0.000 0.265 99 T C 2.401 177.089 174.700 -0.021 0.000 1.038 99 T CA 0.857 62.956 62.100 -0.001 0.000 1.144 99 T CB -0.138 68.727 68.868 -0.005 0.000 0.866 99 T HN 0.228 nan 8.240 nan 0.000 0.434 100 I N 0.705 121.249 120.570 -0.043 0.000 2.226 100 I HA -0.183 3.987 4.170 0.001 0.000 0.245 100 I C 2.780 178.869 176.117 -0.047 0.000 1.100 100 I CA 1.359 62.625 61.300 -0.058 0.000 1.374 100 I CB -0.298 37.656 38.000 -0.077 0.000 1.057 100 I HN 0.120 nan 8.210 nan 0.000 0.413 101 R N 0.440 120.910 120.500 -0.050 0.000 2.096 101 R HA -0.163 4.177 4.340 0.001 0.000 0.235 101 R C 2.218 178.510 176.300 -0.013 0.000 1.127 101 R CA 1.476 57.544 56.100 -0.054 0.000 0.968 101 R CB -0.505 29.736 30.300 -0.099 0.000 0.861 101 R HN 0.464 nan 8.270 nan 0.000 0.440 102 N N 0.944 119.649 118.700 0.008 0.000 2.188 102 N HA -0.139 4.602 4.740 0.001 0.000 0.184 102 N C 1.719 177.276 175.510 0.079 0.000 1.018 102 N CA 1.113 54.207 53.050 0.074 0.000 0.858 102 N CB 0.111 38.632 38.487 0.058 0.000 0.989 102 N HN 0.176 nan 8.380 nan 0.000 0.426 103 I N 0.905 121.491 120.570 0.027 0.000 2.233 103 I HA -0.214 3.956 4.170 0.001 0.000 0.243 103 I C 2.074 178.186 176.117 -0.008 0.000 1.093 103 I CA 0.767 62.073 61.300 0.009 0.000 1.380 103 I CB -0.083 37.907 38.000 -0.017 0.000 1.067 103 I HN 0.128 nan 8.210 nan 0.000 0.413 104 L N 0.124 121.333 121.223 -0.023 0.000 2.209 104 L HA 0.189 4.529 4.340 0.001 0.000 0.207 104 L C 1.349 178.197 176.870 -0.037 0.000 1.094 104 L CA 0.448 55.264 54.840 -0.040 0.000 0.790 104 L CB -1.029 40.998 42.059 -0.053 0.000 0.932 104 L HN 0.456 nan 8.230 nan 0.000 0.447 105 G N -0.412 108.378 108.800 -0.016 0.000 2.752 105 G HA2 0.109 4.070 3.960 0.001 0.000 0.234 105 G HA3 0.109 4.070 3.960 0.001 0.000 0.234 105 G C 0.264 175.151 174.900 -0.020 0.000 1.367 105 G CA -0.223 44.868 45.100 -0.014 0.000 0.879 105 G HN 0.851 nan 8.290 nan 0.000 0.563 106 G N -2.853 105.956 108.800 0.016 0.000 2.418 106 G HA2 0.507 4.467 3.960 0.001 0.000 0.206 106 G HA3 0.507 4.467 3.960 0.001 0.000 0.206 106 G C -0.184 174.738 174.900 0.037 0.000 1.202 106 G CA 0.534 45.648 45.100 0.023 0.000 1.061 106 G HN 2.373 nan 8.290 nan 0.000 0.563 107 T N -0.204 114.311 114.554 -0.065 0.000 2.912 107 T HA 0.594 4.945 4.350 0.001 0.000 0.299 107 T C -0.549 173.935 174.700 -0.359 0.000 1.052 107 T CA -0.259 61.716 62.100 -0.209 0.000 0.996 107 T CB 2.206 70.899 68.868 -0.291 0.000 1.070 107 T HN 1.090 nan 8.240 nan 0.000 0.465 108 V N 3.606 123.313 119.914 -0.346 0.000 2.347 108 V HA 0.450 4.570 4.120 0.001 0.000 0.280 108 V C -0.895 175.036 176.094 -0.272 0.000 1.021 108 V CA -0.705 61.450 62.300 -0.242 0.000 0.847 108 V CB 0.209 31.943 31.823 -0.148 0.000 0.990 108 V HN 0.744 nan 8.190 nan 0.000 0.444 109 F N 5.294 125.283 119.950 0.065 0.000 2.404 109 F HA 0.569 5.097 4.527 0.001 0.000 0.358 109 F C 0.811 176.624 175.800 0.021 0.000 1.120 109 F CA -0.611 57.422 58.000 0.056 0.000 1.144 109 F CB 0.900 39.941 39.000 0.068 0.000 1.133 109 F HN 0.292 nan 8.300 nan 0.000 0.495 110 R N 2.918 123.524 120.500 0.177 0.000 2.393 110 R HA 0.491 4.831 4.340 0.001 0.000 0.310 110 R C -0.693 175.615 176.300 0.012 0.000 0.968 110 R CA -0.628 55.512 56.100 0.066 0.000 0.867 110 R CB 2.096 32.409 30.300 0.021 0.000 1.124 110 R HN 0.721 nan 8.270 nan 0.000 0.450 111 E N 3.760 123.931 120.200 -0.047 0.000 2.343 111 E HA 0.381 4.731 4.350 0.001 0.000 0.278 111 E C -2.617 173.850 176.600 -0.223 0.000 0.910 111 E CA -2.148 54.159 56.400 -0.154 0.000 0.757 111 E CB 2.994 32.622 29.700 -0.120 0.000 1.218 111 E HN 0.190 nan 8.360 nan 0.000 0.435 112 P HA 0.147 nan 4.420 nan 0.000 0.272 112 P C -0.347 176.760 177.300 -0.322 0.000 1.223 112 P CA 0.047 62.905 63.100 -0.404 0.000 0.784 112 P CB 0.819 32.041 31.700 -0.796 0.000 0.923 113 I N 2.265 122.662 120.570 -0.290 0.000 2.306 113 I HA 0.142 4.313 4.170 0.001 0.000 0.288 113 I C 0.159 176.145 176.117 -0.219 0.000 1.036 113 I CA -0.898 60.197 61.300 -0.342 0.000 1.221 113 I CB 1.214 38.865 38.000 -0.582 0.000 1.385 113 I HN -0.014 nan 8.210 nan 0.000 0.472 114 V N 8.039 127.866 119.914 -0.144 0.000 2.432 114 V HA 0.289 4.410 4.120 0.001 0.000 0.271 114 V C 0.313 176.398 176.094 -0.015 0.000 1.046 114 V CA -0.122 62.152 62.300 -0.043 0.000 0.945 114 V CB 1.077 32.901 31.823 0.001 0.000 0.992 114 V HN 0.477 nan 8.190 nan 0.000 0.471 115 I N 7.353 127.926 120.570 0.004 0.000 2.405 115 I HA 0.277 4.447 4.170 0.001 0.000 0.280 115 I C -1.589 174.550 176.117 0.036 0.000 1.027 115 I CA -1.795 59.515 61.300 0.016 0.000 1.161 115 I CB 1.886 39.889 38.000 0.005 0.000 1.300 115 I HN 0.427 nan 8.210 nan 0.000 0.463 116 P HA -0.229 nan 4.420 nan 0.000 0.218 116 P C 1.632 178.954 177.300 0.037 0.000 1.152 116 P CA 1.398 64.525 63.100 0.045 0.000 0.857 116 P CB 0.084 31.808 31.700 0.039 0.000 0.787 117 R N -0.697 119.823 120.500 0.033 0.000 2.092 117 R HA -0.065 4.275 4.340 0.001 0.000 0.231 117 R C 0.644 176.958 176.300 0.025 0.000 1.119 117 R CA 0.724 56.841 56.100 0.029 0.000 0.970 117 R CB -0.348 29.972 30.300 0.032 0.000 0.864 117 R HN 0.058 nan 8.270 nan 0.000 0.440 118 I N 3.092 123.676 120.570 0.024 0.000 2.556 118 I HA 0.123 4.293 4.170 0.001 0.000 0.284 118 I C -1.991 174.137 176.117 0.018 0.000 1.114 118 I CA -2.587 58.723 61.300 0.017 0.000 1.418 118 I CB 0.414 38.422 38.000 0.012 0.000 1.394 118 I HN 0.005 nan 8.210 nan 0.000 0.552 119 P HA 0.247 nan 4.420 nan 0.000 0.271 119 P C -0.538 176.755 177.300 -0.011 0.000 1.218 119 P CA -0.264 62.833 63.100 -0.006 0.000 0.780 119 P CB 0.576 32.268 31.700 -0.014 0.000 0.901 120 R N 1.618 122.097 120.500 -0.034 0.000 2.428 120 R HA 0.368 4.708 4.340 0.001 0.000 0.294 120 R C 1.018 177.244 176.300 -0.125 0.000 1.000 120 R CA -0.647 55.411 56.100 -0.070 0.000 0.960 120 R CB 0.722 30.961 30.300 -0.101 0.000 1.076 120 R HN 0.445 nan 8.270 nan 0.000 0.475 121 L N 1.481 122.608 121.223 -0.159 0.000 2.418 121 L HA 0.098 4.439 4.340 0.001 0.000 0.218 121 L C 0.187 176.870 176.870 -0.312 0.000 1.125 121 L CA 0.517 55.244 54.840 -0.188 0.000 0.835 121 L CB 0.481 42.452 42.059 -0.148 0.000 0.953 121 L HN 0.294 nan 8.230 nan 0.000 0.454 122 V N 0.460 120.083 119.914 -0.486 0.000 2.276 122 V HA 0.189 4.309 4.120 0.001 0.000 0.268 122 V C -1.512 174.250 176.094 -0.553 0.000 1.032 122 V CA -1.016 60.840 62.300 -0.740 0.000 0.810 122 V CB 0.996 31.839 31.823 -1.633 0.000 1.060 122 V HN -0.020 nan 8.190 nan 0.000 0.446 123 P HA -0.219 nan 4.420 nan 0.000 0.219 123 P C 1.552 178.775 177.300 -0.127 0.000 1.158 123 P CA 1.678 64.669 63.100 -0.182 0.000 0.895 123 P CB 0.108 31.726 31.700 -0.135 0.000 0.792 124 R N -2.486 117.935 120.500 -0.131 0.000 2.285 124 R HA -0.085 4.255 4.340 0.001 0.000 0.213 124 R C 0.210 176.585 176.300 0.125 0.000 1.068 124 R CA 0.337 56.434 56.100 -0.005 0.000 1.004 124 R CB -0.373 29.939 30.300 0.021 0.000 0.873 124 R HN 0.274 nan 8.270 nan 0.000 0.467 125 W N 3.213 124.389 121.300 -0.207 0.000 2.160 125 W HA 0.026 4.686 4.660 0.001 0.000 0.464 125 W C 1.044 177.445 176.519 -0.197 0.000 0.914 125 W CA -0.618 56.537 57.345 -0.317 0.000 1.742 125 W CB -0.648 28.319 29.460 -0.821 0.000 1.780 125 W HN 0.299 nan 8.180 nan 0.000 0.307 126 E N 0.650 120.937 120.200 0.146 0.000 2.340 126 E HA 0.034 4.384 4.350 0.001 0.000 0.194 126 E C 0.041 176.735 176.600 0.158 0.000 0.996 126 E CA 0.455 56.934 56.400 0.132 0.000 0.869 126 E CB 0.346 30.101 29.700 0.092 0.000 0.835 126 E HN 0.154 nan 8.360 nan 0.000 0.493 127 K N 1.763 122.252 120.400 0.149 0.000 2.259 127 K HA 0.394 4.715 4.320 0.001 0.000 0.252 127 K C -2.720 173.938 176.600 0.097 0.000 0.936 127 K CA -2.759 53.584 56.287 0.093 0.000 0.810 127 K CB 1.893 34.416 32.500 0.038 0.000 1.143 127 K HN -0.140 nan 8.250 nan 0.000 0.427 128 P HA 0.007 nan 4.420 nan 0.000 0.265 128 P C -0.756 176.327 177.300 -0.361 0.000 1.193 128 P CA 0.347 63.271 63.100 -0.293 0.000 0.765 128 P CB 0.415 31.941 31.700 -0.290 0.000 0.823 129 I N 4.269 124.534 120.570 -0.509 0.000 2.339 129 I HA 0.329 4.499 4.170 0.001 0.000 0.290 129 I C 0.191 176.078 176.117 -0.382 0.000 0.994 129 I CA -0.548 60.399 61.300 -0.587 0.000 1.191 129 I CB 0.892 38.477 38.000 -0.691 0.000 1.343 129 I HN 0.131 nan 8.210 nan 0.000 0.458 130 I N 6.807 127.236 120.570 -0.235 0.000 2.336 130 I HA 0.340 4.510 4.170 0.001 0.000 0.292 130 I C -0.327 175.819 176.117 0.048 0.000 0.991 130 I CA -0.680 60.568 61.300 -0.087 0.000 1.227 130 I CB 1.458 39.421 38.000 -0.061 0.000 1.366 130 I HN 0.291 nan 8.210 nan 0.000 0.466 131 I N 5.234 125.857 120.570 0.088 0.000 2.321 131 I HA 0.291 4.462 4.170 0.001 0.000 0.291 131 I C 0.743 177.020 176.117 0.267 0.000 0.998 131 I CA -0.231 61.157 61.300 0.147 0.000 1.227 131 I CB 1.196 39.239 38.000 0.072 0.000 1.368 131 I HN 0.621 nan 8.210 nan 0.000 0.466 132 G N 6.713 115.713 108.800 0.332 0.000 2.607 132 G HA2 0.354 4.315 3.960 0.001 0.000 0.332 132 G HA3 0.354 4.315 3.960 0.001 0.000 0.332 132 G C 0.047 175.076 174.900 0.214 0.000 1.046 132 G CA -0.626 44.660 45.100 0.310 0.000 1.099 132 G HN 0.607 nan 8.290 nan 0.000 0.451 133 R N 2.330 122.822 120.500 -0.014 0.000 2.221 133 R HA 0.177 4.517 4.340 0.001 0.000 0.327 133 R C -0.291 175.854 176.300 -0.259 0.000 1.033 133 R CA -0.682 55.361 56.100 -0.096 0.000 0.887 133 R CB 0.286 30.509 30.300 -0.128 0.000 1.057 133 R HN 0.691 nan 8.270 nan 0.000 0.455 134 H N 3.265 121.903 119.070 -0.721 0.000 3.046 134 H HA 0.009 4.565 4.556 0.001 0.000 0.303 134 H C 0.396 175.467 175.328 -0.428 0.000 1.002 134 H CA 0.344 55.828 56.048 -0.940 0.000 1.460 134 H CB 1.100 30.134 29.762 -1.214 0.000 1.493 134 H HN 0.818 nan 8.280 nan 0.000 0.559 135 A N 5.518 128.187 122.820 -0.250 0.000 2.251 135 A HA -0.035 4.285 4.320 0.001 0.000 0.209 135 A C 1.353 178.773 177.584 -0.272 0.000 1.187 135 A CA 0.046 51.922 52.037 -0.269 0.000 0.823 135 A CB -0.319 18.582 19.000 -0.166 0.000 0.846 135 A HN 0.913 nan 8.150 nan 0.000 0.486 136 H N -0.549 118.186 119.070 -0.558 0.000 3.441 136 H HA 0.261 4.817 4.556 0.001 0.000 0.214 136 H C 1.786 176.930 175.328 -0.307 0.000 1.455 136 H CA 0.629 56.431 56.048 -0.410 0.000 1.762 136 H CB -0.084 29.449 29.762 -0.382 0.000 1.361 136 H HN 0.267 nan 8.280 nan 0.000 0.736 137 G N -0.272 107.888 108.800 -1.068 0.000 2.781 137 G HA2 -0.043 3.917 3.960 0.001 0.000 0.157 137 G HA3 -0.043 3.917 3.960 0.001 0.000 0.157 137 G C -0.410 174.276 174.900 -0.356 0.000 1.823 137 G CA 0.779 45.358 45.100 -0.868 0.000 0.932 137 G HN 0.804 nan 8.290 nan 0.000 0.398 138 D N -1.379 118.870 120.400 -0.253 0.000 3.307 138 D HA -0.212 4.428 4.640 0.001 0.000 0.197 138 D C 1.989 178.210 176.300 -0.132 0.000 1.363 138 D CA 1.602 55.573 54.000 -0.048 0.000 1.100 138 D CB -0.813 40.039 40.800 0.088 0.000 0.616 138 D HN 0.486 nan 8.370 nan 0.000 0.719 139 Q N -0.076 119.648 119.800 -0.127 0.000 2.439 139 Q HA -0.157 4.183 4.340 0.001 0.000 0.211 139 Q C 1.774 177.534 176.000 -0.400 0.000 0.978 139 Q CA 1.459 57.083 55.803 -0.299 0.000 0.897 139 Q CB -0.449 28.025 28.738 -0.441 0.000 0.956 139 Q HN 0.718 nan 8.270 nan 0.000 0.483 140 Y N 0.813 121.021 120.300 -0.152 0.000 2.529 140 Y HA 0.111 4.661 4.550 0.001 0.000 0.290 140 Y C 1.066 176.880 175.900 -0.143 0.000 1.177 140 Y CA 0.453 58.476 58.100 -0.129 0.000 1.305 140 Y CB 0.504 38.888 38.460 -0.127 0.000 1.047 140 Y HN -0.036 nan 8.280 nan 0.000 0.522 141 K N -0.496 119.837 120.400 -0.113 0.000 2.761 141 K HA 0.423 4.743 4.320 0.001 0.000 0.196 141 K C 0.010 176.587 176.600 -0.039 0.000 1.134 141 K CA 0.018 56.254 56.287 -0.085 0.000 1.082 141 K CB 0.436 32.822 32.500 -0.190 0.000 0.768 141 K HN 0.050 nan 8.250 nan 0.000 0.475 142 A N 0.659 123.431 122.820 -0.079 0.000 2.287 142 A HA 0.566 4.887 4.320 0.001 0.000 0.273 142 A C -0.046 177.544 177.584 0.009 0.000 1.091 142 A CA 0.213 52.229 52.037 -0.035 0.000 0.817 142 A CB 0.369 19.305 19.000 -0.106 0.000 1.069 142 A HN 0.078 nan 8.150 nan 0.000 0.492 143 T N 1.873 116.445 114.554 0.031 0.000 2.786 143 T HA 0.533 4.884 4.350 0.001 0.000 0.283 143 T C -1.110 173.590 174.700 -0.000 0.000 0.992 143 T CA -0.505 61.611 62.100 0.026 0.000 0.954 143 T CB 0.801 69.701 68.868 0.053 0.000 0.934 143 T HN 0.772 nan 8.240 nan 0.000 0.440 144 D N 1.173 121.563 120.400 -0.017 0.000 2.547 144 D HA 0.710 5.350 4.640 0.001 0.000 0.231 144 D C -0.670 175.616 176.300 -0.022 0.000 1.099 144 D CA -0.628 53.357 54.000 -0.026 0.000 0.901 144 D CB 2.244 43.013 40.800 -0.051 0.000 1.478 144 D HN 0.436 nan 8.370 nan 0.000 0.471 145 T N -0.173 114.368 114.554 -0.022 0.000 2.786 145 T HA 0.445 4.796 4.350 0.001 0.000 0.316 145 T C -1.747 172.929 174.700 -0.041 0.000 1.503 145 T CA -0.608 61.474 62.100 -0.030 0.000 1.019 145 T CB 0.988 69.840 68.868 -0.026 0.000 1.415 145 T HN 0.252 nan 8.240 nan 0.000 0.496 146 L N 2.805 123.995 121.223 -0.054 0.000 2.357 146 L HA 0.613 4.954 4.340 0.001 0.000 0.273 146 L C -0.273 176.525 176.870 -0.119 0.000 1.080 146 L CA -0.531 54.266 54.840 -0.071 0.000 0.803 146 L CB 1.163 43.187 42.059 -0.058 0.000 1.174 146 L HN 0.532 nan 8.230 nan 0.000 0.443 147 I N 5.213 125.668 120.570 -0.191 0.000 2.355 147 I HA 0.262 4.433 4.170 0.001 0.000 0.288 147 I C -1.409 174.571 176.117 -0.230 0.000 0.999 147 I CA -1.856 59.250 61.300 -0.324 0.000 1.163 147 I CB 1.545 39.067 38.000 -0.797 0.000 1.316 147 I HN 0.459 nan 8.210 nan 0.000 0.454 148 P HA 0.016 nan 4.420 nan 0.000 0.221 148 P C 0.584 177.837 177.300 -0.079 0.000 1.150 148 P CA 0.963 64.005 63.100 -0.096 0.000 0.800 148 P CB 1.170 32.826 31.700 -0.073 0.000 0.787 149 G N -1.165 107.575 108.800 -0.100 0.000 2.427 149 G HA2 0.363 4.324 3.960 0.001 0.000 0.306 149 G HA3 0.363 4.324 3.960 0.001 0.000 0.306 149 G C -3.313 171.568 174.900 -0.031 0.000 1.280 149 G CA -0.883 44.190 45.100 -0.046 0.000 0.837 149 G HN -0.246 nan 8.290 nan 0.000 0.482 150 P HA 0.418 nan 4.420 nan 0.000 0.264 150 P C 0.446 177.759 177.300 0.021 0.000 1.173 150 P CA 1.588 64.709 63.100 0.035 0.000 0.761 150 P CB 0.883 32.591 31.700 0.014 0.000 0.794 151 G N 0.577 109.410 108.800 0.054 0.000 2.321 151 G HA2 0.407 4.368 3.960 0.001 0.000 0.298 151 G HA3 0.407 4.368 3.960 0.001 0.000 0.298 151 G C -1.205 173.751 174.900 0.094 0.000 1.385 151 G CA -0.443 44.684 45.100 0.045 0.000 0.856 151 G HN 0.546 nan 8.290 nan 0.000 0.584 152 S N -0.568 115.172 115.700 0.067 0.000 2.578 152 S HA 0.812 5.282 4.470 0.001 0.000 0.283 152 S C -0.293 174.384 174.600 0.129 0.000 1.195 152 S CA -0.794 57.450 58.200 0.073 0.000 1.050 152 S CB 1.864 65.084 63.200 0.033 0.000 1.012 152 S HN 1.002 nan 8.310 nan 0.000 0.511 153 L N 1.771 123.088 121.223 0.157 0.000 2.376 153 L HA 0.593 4.934 4.340 0.001 0.000 0.275 153 L C -1.039 175.905 176.870 0.124 0.000 0.987 153 L CA -0.266 54.687 54.840 0.188 0.000 0.828 153 L CB 1.736 44.002 42.059 0.345 0.000 1.249 153 L HN 0.932 nan 8.230 nan 0.000 0.409 154 E N 4.374 124.632 120.200 0.097 0.000 2.317 154 E HA 0.444 4.794 4.350 0.001 0.000 0.270 154 E C -1.281 175.367 176.600 0.080 0.000 0.885 154 E CA -0.758 55.690 56.400 0.080 0.000 0.760 154 E CB 3.436 33.174 29.700 0.062 0.000 1.227 154 E HN 0.434 nan 8.360 nan 0.000 0.434 155 L N 2.991 124.263 121.223 0.081 0.000 2.280 155 L HA 0.443 4.783 4.340 0.001 0.000 0.287 155 L C -1.287 175.642 176.870 0.098 0.000 1.023 155 L CA -0.752 54.141 54.840 0.089 0.000 0.819 155 L CB 1.159 43.272 42.059 0.090 0.000 1.212 155 L HN 0.338 nan 8.230 nan 0.000 0.420 156 V N 5.245 125.218 119.914 0.100 0.000 2.409 156 V HA 0.286 4.407 4.120 0.001 0.000 0.291 156 V C -0.882 175.303 176.094 0.152 0.000 1.020 156 V CA -0.666 61.697 62.300 0.104 0.000 0.848 156 V CB 1.680 33.540 31.823 0.061 0.000 0.990 156 V HN 0.518 nan 8.190 nan 0.000 0.430 157 Y N 5.047 125.363 120.300 0.026 0.000 2.364 157 Y HA 0.622 5.172 4.550 0.001 0.000 0.340 157 Y C -0.239 175.669 175.900 0.014 0.000 0.975 157 Y CA -1.192 56.920 58.100 0.020 0.000 1.089 157 Y CB 1.585 40.061 38.460 0.027 0.000 1.192 157 Y HN 0.553 nan 8.280 nan 0.000 0.454 158 K N 8.578 128.622 120.400 -0.594 0.000 2.483 158 K HA 0.347 4.667 4.320 0.001 0.000 0.256 158 K C -2.758 173.374 176.600 -0.781 0.000 0.961 158 K CA -1.940 54.003 56.287 -0.574 0.000 0.873 158 K CB 1.567 33.922 32.500 -0.243 0.000 1.107 158 K HN 0.510 nan 8.250 nan 0.000 0.432 159 P HA 0.061 nan 4.420 nan 0.000 0.271 159 P C 0.032 177.220 177.300 -0.187 0.000 1.216 159 P CA -0.114 62.720 63.100 -0.444 0.000 0.776 159 P CB 1.409 32.980 31.700 -0.214 0.000 0.881 160 S N 0.203 115.856 115.700 -0.079 0.000 2.406 160 S HA -0.082 4.389 4.470 0.001 0.000 0.228 160 S C 0.785 175.365 174.600 -0.032 0.000 1.020 160 S CA 1.101 59.274 58.200 -0.044 0.000 0.965 160 S CB -0.297 62.896 63.200 -0.011 0.000 0.798 160 S HN 0.620 nan 8.310 nan 0.000 0.488 161 D N 0.571 120.960 120.400 -0.018 0.000 2.464 161 D HA 0.316 4.957 4.640 0.001 0.000 0.243 161 D C -2.204 174.089 176.300 -0.012 0.000 1.104 161 D CA -2.424 51.571 54.000 -0.010 0.000 0.883 161 D CB 1.462 42.265 40.800 0.006 0.000 1.050 161 D HN -0.087 nan 8.370 nan 0.000 0.524 162 P HA -0.136 nan 4.420 nan 0.000 0.217 162 P C 1.301 178.598 177.300 -0.005 0.000 1.148 162 P CA 1.050 64.137 63.100 -0.022 0.000 0.828 162 P CB 0.363 32.048 31.700 -0.025 0.000 0.783 163 T N -1.890 112.664 114.554 -0.000 0.000 2.942 163 T HA -0.063 4.287 4.350 0.001 0.000 0.265 163 T C 1.530 176.238 174.700 0.014 0.000 1.062 163 T CA 1.860 63.963 62.100 0.006 0.000 1.139 163 T CB -0.761 68.109 68.868 0.004 0.000 0.883 163 T HN 0.215 nan 8.240 nan 0.000 0.468 164 T N -1.048 113.517 114.554 0.019 0.000 3.081 164 T HA 0.700 5.050 4.350 0.001 0.000 0.250 164 T C 0.365 175.093 174.700 0.045 0.000 1.100 164 T CA 0.184 62.301 62.100 0.028 0.000 1.038 164 T CB 0.178 69.063 68.868 0.028 0.000 0.962 164 T HN 0.410 nan 8.240 nan 0.000 0.516 165 A N 0.517 123.368 122.820 0.052 0.000 2.604 165 A HA 0.645 4.966 4.320 0.001 0.000 0.295 165 A C -1.367 176.258 177.584 0.069 0.000 1.067 165 A CA -1.046 51.043 52.037 0.087 0.000 0.683 165 A CB 1.313 20.410 19.000 0.161 0.000 1.281 165 A HN 0.226 nan 8.150 nan 0.000 0.407 166 Q N 1.480 121.337 119.800 0.095 0.000 2.235 166 Q HA 0.500 4.841 4.340 0.001 0.000 0.256 166 Q C -2.336 173.713 176.000 0.081 0.000 0.951 166 Q CA -1.831 54.010 55.803 0.064 0.000 0.890 166 Q CB 2.005 30.780 28.738 0.062 0.000 1.279 166 Q HN 0.611 nan 8.270 nan 0.000 0.444 167 P HA 0.050 nan 4.420 nan 0.000 0.274 167 P C -1.158 176.200 177.300 0.098 0.000 1.237 167 P CA -0.131 62.955 63.100 -0.024 0.000 0.793 167 P CB 0.856 32.514 31.700 -0.070 0.000 0.977 168 Q N -0.039 119.860 119.800 0.164 0.000 2.323 168 Q HA 0.473 4.813 4.340 0.001 0.000 0.271 168 Q C -0.971 175.103 176.000 0.123 0.000 1.048 168 Q CA -0.466 55.436 55.803 0.166 0.000 0.792 168 Q CB 2.255 31.129 28.738 0.227 0.000 1.280 168 Q HN 0.308 nan 8.270 nan 0.000 0.441 169 T N 3.326 117.930 114.554 0.085 0.000 2.963 169 T HA 0.422 4.772 4.350 0.001 0.000 0.328 169 T C -0.622 174.116 174.700 0.064 0.000 1.048 169 T CA -0.455 61.687 62.100 0.069 0.000 1.033 169 T CB 0.171 69.067 68.868 0.047 0.000 1.010 169 T HN 0.313 nan 8.240 nan 0.000 0.469 170 L N 2.639 123.905 121.223 0.071 0.000 2.282 170 L HA 0.577 4.917 4.340 0.001 0.000 0.288 170 L C 0.328 177.234 176.870 0.060 0.000 1.033 170 L CA -1.260 53.618 54.840 0.063 0.000 0.807 170 L CB 1.207 43.306 42.059 0.068 0.000 1.209 170 L HN 0.284 nan 8.230 nan 0.000 0.423 171 K N 2.428 122.859 120.400 0.052 0.000 2.363 171 K HA 0.158 4.478 4.320 0.001 0.000 0.289 171 K C 0.252 176.890 176.600 0.063 0.000 1.063 171 K CA -0.002 56.316 56.287 0.052 0.000 0.967 171 K CB 0.949 33.471 32.500 0.035 0.000 0.987 171 K HN 0.443 nan 8.250 nan 0.000 0.473 172 V N 4.433 124.396 119.914 0.082 0.000 2.379 172 V HA 0.057 4.178 4.120 0.001 0.000 0.243 172 V C 0.060 176.239 176.094 0.142 0.000 1.035 172 V CA 0.745 63.100 62.300 0.091 0.000 1.035 172 V CB -0.711 31.172 31.823 0.100 0.000 0.673 172 V HN 0.801 nan 8.190 nan 0.000 0.457 173 Y N -0.902 119.361 120.300 -0.061 0.000 2.638 173 Y HA 0.396 4.947 4.550 0.001 0.000 0.334 173 Y C -2.063 173.762 175.900 -0.126 0.000 1.182 173 Y CA -1.828 56.172 58.100 -0.167 0.000 1.102 173 Y CB 1.454 39.684 38.460 -0.384 0.000 1.343 173 Y HN 0.028 nan 8.280 nan 0.000 0.463 174 D N 4.054 123.971 120.400 -0.807 0.000 2.461 174 D HA 0.211 4.851 4.640 0.001 0.000 0.240 174 D C -1.119 174.588 176.300 -0.988 0.000 1.094 174 D CA -0.047 53.602 54.000 -0.586 0.000 0.868 174 D CB 0.496 41.093 40.800 -0.338 0.000 1.062 174 D HN 0.364 nan 8.370 nan 0.000 0.530 175 Y N 1.091 121.059 120.300 -0.554 0.000 2.411 175 Y HA 0.057 4.607 4.550 0.001 0.000 0.333 175 Y C 1.845 177.638 175.900 -0.179 0.000 1.186 175 Y CA 0.298 58.218 58.100 -0.299 0.000 1.381 175 Y CB 1.032 39.482 38.460 -0.016 0.000 1.273 175 Y HN 0.137 nan 8.280 nan 0.000 0.546 176 K N 1.329 121.762 120.400 0.055 0.000 2.374 176 K HA 0.341 4.662 4.320 0.001 0.000 0.202 176 K C 0.444 177.092 176.600 0.081 0.000 1.040 176 K CA 0.144 56.452 56.287 0.036 0.000 1.085 176 K CB 0.925 33.429 32.500 0.008 0.000 0.873 176 K HN 0.846 nan 8.250 nan 0.000 0.539 177 G N 0.268 109.160 108.800 0.154 0.000 2.600 177 G HA2 0.237 4.198 3.960 0.001 0.000 0.293 177 G HA3 0.237 4.198 3.960 0.001 0.000 0.293 177 G C -0.975 174.015 174.900 0.149 0.000 1.408 177 G CA -0.747 44.426 45.100 0.122 0.000 0.782 177 G HN 0.033 nan 8.290 nan 0.000 0.482 178 S N -1.324 114.419 115.700 0.071 0.000 2.589 178 S HA 0.792 5.263 4.470 0.001 0.000 0.265 178 S C 0.684 175.331 174.600 0.079 0.000 1.342 178 S CA 0.632 58.840 58.200 0.013 0.000 1.005 178 S CB 1.406 64.600 63.200 -0.011 0.000 0.909 178 S HN 2.234 nan 8.310 nan 0.000 0.555 179 G N -0.589 108.211 108.800 -0.000 0.000 2.450 179 G HA2 0.528 4.488 3.960 0.001 0.000 0.273 179 G HA3 0.528 4.488 3.960 0.001 0.000 0.273 179 G C -0.907 174.007 174.900 0.023 0.000 1.221 179 G CA -0.129 45.032 45.100 0.103 0.000 0.900 179 G HN 1.860 nan 8.290 nan 0.000 0.483 180 V N -3.092 116.888 119.914 0.109 0.000 3.130 180 V HA 1.032 5.152 4.120 0.001 0.000 0.310 180 V C -0.183 175.986 176.094 0.126 0.000 1.158 180 V CA -0.338 61.992 62.300 0.050 0.000 1.029 180 V CB 1.197 33.029 31.823 0.015 0.000 1.057 180 V HN 2.523 nan 8.190 nan 0.000 0.436 181 A N 3.724 126.584 122.820 0.068 0.000 2.594 181 A HA 1.012 5.333 4.320 0.001 0.000 0.295 181 A C -0.826 176.773 177.584 0.025 0.000 1.071 181 A CA -0.238 51.854 52.037 0.092 0.000 0.685 181 A CB 2.149 21.241 19.000 0.153 0.000 1.285 181 A HN 2.274 nan 8.150 nan 0.000 0.405 182 M N 0.171 119.778 119.600 0.011 0.000 2.603 182 M HA 0.877 5.358 4.480 0.001 0.000 0.275 182 M C -1.003 175.293 176.300 -0.006 0.000 1.226 182 M CA -0.558 54.734 55.300 -0.014 0.000 0.870 182 M CB 2.037 34.602 32.600 -0.059 0.000 1.716 182 M HN 1.855 nan 8.290 nan 0.000 0.482 183 A N 3.078 125.903 122.820 0.008 0.000 2.515 183 A HA 0.975 5.296 4.320 0.001 0.000 0.298 183 A C -0.960 176.659 177.584 0.059 0.000 1.059 183 A CA -0.811 51.248 52.037 0.037 0.000 0.698 183 A CB 1.999 21.046 19.000 0.077 0.000 1.289 183 A HN 1.179 nan 8.150 nan 0.000 0.404 184 M N 0.447 120.095 119.600 0.080 0.000 2.664 184 M HA 0.931 5.411 4.480 0.001 0.000 0.279 184 M C -1.188 175.293 176.300 0.301 0.000 1.275 184 M CA -0.808 54.553 55.300 0.103 0.000 0.829 184 M CB 2.069 34.634 32.600 -0.059 0.000 1.727 184 M HN 1.144 nan 8.290 nan 0.000 0.459 185 Y N -2.063 118.368 120.300 0.218 0.000 2.670 185 Y HA 0.834 5.385 4.550 0.001 0.000 0.334 185 Y C -1.790 174.247 175.900 0.228 0.000 1.185 185 Y CA -0.894 57.362 58.100 0.260 0.000 1.053 185 Y CB 1.537 40.079 38.460 0.138 0.000 1.298 185 Y HN 0.896 nan 8.280 nan 0.000 0.459 186 N N -0.746 118.122 118.700 0.281 0.000 2.927 186 N HA 0.547 5.288 4.740 0.001 0.000 0.248 186 N C -1.802 173.834 175.510 0.210 0.000 1.443 186 N CA -0.068 53.123 53.050 0.236 0.000 0.870 186 N CB 2.668 41.260 38.487 0.175 0.000 1.444 186 N HN 1.010 nan 8.380 nan 0.000 0.519 187 T N -2.074 112.594 114.554 0.190 0.000 2.924 187 T HA 0.413 4.764 4.350 0.001 0.000 0.291 187 T C 0.235 174.917 174.700 -0.031 0.000 1.045 187 T CA -0.462 61.679 62.100 0.070 0.000 1.015 187 T CB 1.569 70.490 68.868 0.088 0.000 1.103 187 T HN 0.203 nan 8.240 nan 0.000 0.496 188 D N 0.229 120.596 120.400 -0.054 0.000 2.144 188 D HA -0.075 4.566 4.640 0.001 0.000 0.199 188 D C 1.779 178.049 176.300 -0.050 0.000 0.984 188 D CA 1.272 55.226 54.000 -0.076 0.000 0.834 188 D CB -0.013 40.753 40.800 -0.056 0.000 0.955 188 D HN 0.849 nan 8.370 nan 0.000 0.465 189 E N 0.051 120.234 120.200 -0.029 0.000 2.051 189 E HA -0.180 4.171 4.350 0.001 0.000 0.192 189 E C 1.937 178.527 176.600 -0.016 0.000 0.991 189 E CA 1.101 57.489 56.400 -0.020 0.000 0.799 189 E CB -0.017 29.667 29.700 -0.026 0.000 0.748 189 E HN 0.055 nan 8.360 nan 0.000 0.449 190 S N -0.059 115.625 115.700 -0.026 0.000 2.368 190 S HA -0.107 4.363 4.470 0.001 0.000 0.224 190 S C 1.982 176.629 174.600 0.079 0.000 1.029 190 S CA 1.024 59.244 58.200 0.033 0.000 0.988 190 S CB -0.245 62.943 63.200 -0.021 0.000 0.838 190 S HN 0.308 nan 8.310 nan 0.000 0.462 191 I N 1.228 121.781 120.570 -0.028 0.000 2.286 191 I HA -0.165 4.005 4.170 0.001 0.000 0.248 191 I C 2.509 178.594 176.117 -0.053 0.000 1.115 191 I CA 1.387 62.600 61.300 -0.145 0.000 1.392 191 I CB -0.374 37.391 38.000 -0.392 0.000 1.065 191 I HN 0.382 nan 8.210 nan 0.000 0.418 192 E N 0.725 120.893 120.200 -0.052 0.000 2.077 192 E HA -0.164 4.187 4.350 0.001 0.000 0.193 192 E C 2.325 178.944 176.600 0.031 0.000 0.989 192 E CA 1.181 57.553 56.400 -0.047 0.000 0.800 192 E CB -0.324 29.392 29.700 0.026 0.000 0.746 192 E HN 0.597 nan 8.360 nan 0.000 0.452 193 G N 0.914 109.762 108.800 0.081 0.000 2.421 193 G HA2 -0.289 3.672 3.960 0.001 0.000 0.216 193 G HA3 -0.289 3.672 3.960 0.001 0.000 0.216 193 G C 1.385 176.353 174.900 0.113 0.000 1.171 193 G CA 0.501 45.675 45.100 0.122 0.000 0.775 193 G HN 0.310 nan 8.290 nan 0.000 0.543 194 F N 2.095 121.972 119.950 -0.121 0.000 2.091 194 F HA -0.120 4.407 4.527 0.001 0.000 0.299 194 F C 2.857 178.504 175.800 -0.255 0.000 1.103 194 F CA 1.405 59.317 58.000 -0.147 0.000 1.228 194 F CB 0.072 38.872 39.000 -0.333 0.000 0.984 194 F HN 0.263 nan 8.300 nan 0.000 0.477 195 A N 0.079 122.452 122.820 -0.744 0.000 1.873 195 A HA -0.220 4.101 4.320 0.001 0.000 0.215 195 A C 2.039 179.150 177.584 -0.789 0.000 1.186 195 A CA 1.727 52.813 52.037 -1.584 0.000 0.616 195 A CB -1.361 16.675 19.000 -1.605 0.000 0.823 195 A HN 0.581 nan 8.150 nan 0.000 0.442 196 H N -0.000 118.918 119.070 -0.253 0.000 2.319 196 H HA -0.091 4.465 4.556 0.001 0.000 0.299 196 H C 2.605 177.896 175.328 -0.061 0.000 1.092 196 H CA 1.814 57.842 56.048 -0.034 0.000 1.302 196 H CB -0.434 29.378 29.762 0.084 0.000 1.373 196 H HN 0.466 nan 8.280 nan 0.000 0.497 197 S N 0.218 115.990 115.700 0.120 0.000 2.382 197 S HA -0.120 4.350 4.470 0.001 0.000 0.228 197 S C 2.475 177.223 174.600 0.247 0.000 1.027 197 S CA 1.210 59.544 58.200 0.223 0.000 0.991 197 S CB -0.082 63.289 63.200 0.285 0.000 0.823 197 S HN 0.358 nan 8.310 nan 0.000 0.469 198 S N 1.044 116.760 115.700 0.026 0.000 2.355 198 S HA 0.005 4.476 4.470 0.001 0.000 0.222 198 S C 1.522 176.008 174.600 -0.190 0.000 1.031 198 S CA 1.048 59.224 58.200 -0.040 0.000 0.993 198 S CB -0.420 62.584 63.200 -0.326 0.000 0.859 198 S HN 0.453 nan 8.310 nan 0.000 0.453 199 F N 1.984 121.767 119.950 -0.279 0.000 2.186 199 F HA 0.009 4.536 4.527 0.001 0.000 0.299 199 F C 2.215 177.901 175.800 -0.190 0.000 1.090 199 F CA 0.788 58.583 58.000 -0.342 0.000 1.307 199 F CB -0.465 37.836 39.000 -1.165 0.000 1.019 199 F HN 0.101 nan 8.300 nan 0.000 0.489 200 K N -0.009 120.376 120.400 -0.024 0.000 2.057 200 K HA -0.142 4.179 4.320 0.001 0.000 0.206 200 K C 2.185 178.805 176.600 0.032 0.000 1.050 200 K CA 0.978 57.314 56.287 0.081 0.000 0.935 200 K CB -0.489 32.095 32.500 0.139 0.000 0.715 200 K HN 0.258 nan 8.250 nan 0.000 0.439 201 L N 0.721 121.922 121.223 -0.036 0.000 2.056 201 L HA -0.166 4.175 4.340 0.001 0.000 0.207 201 L C 2.391 179.189 176.870 -0.120 0.000 1.078 201 L CA 1.304 56.037 54.840 -0.179 0.000 0.749 201 L CB -0.504 41.246 42.059 -0.516 0.000 0.901 201 L HN 0.189 nan 8.230 nan 0.000 0.433 202 A N 0.264 123.059 122.820 -0.041 0.000 1.883 202 A HA -0.238 4.083 4.320 0.001 0.000 0.217 202 A C 2.089 179.576 177.584 -0.162 0.000 1.186 202 A CA 1.762 53.767 52.037 -0.053 0.000 0.624 202 A CB -0.658 18.412 19.000 0.116 0.000 0.822 202 A HN 0.457 nan 8.150 nan 0.000 0.444 203 I N -0.458 120.051 120.570 -0.102 0.000 2.252 203 I HA -0.234 3.936 4.170 0.001 0.000 0.245 203 I C 2.269 178.341 176.117 -0.075 0.000 1.102 203 I CA 1.826 63.057 61.300 -0.115 0.000 1.385 203 I CB -0.327 37.709 38.000 0.060 0.000 1.064 203 I HN 0.427 nan 8.210 nan 0.000 0.414 204 D N 1.004 121.376 120.400 -0.046 0.000 2.097 204 D HA -0.202 4.438 4.640 0.001 0.000 0.195 204 D C 2.004 178.263 176.300 -0.069 0.000 0.989 204 D CA 1.541 55.513 54.000 -0.046 0.000 0.827 204 D CB 0.104 40.877 40.800 -0.045 0.000 0.966 204 D HN 0.119 nan 8.370 nan 0.000 0.456 205 K N -0.354 119.991 120.400 -0.092 0.000 2.393 205 K HA 0.115 4.436 4.320 0.001 0.000 0.193 205 K C -0.234 176.316 176.600 -0.084 0.000 1.026 205 K CA 0.013 56.248 56.287 -0.088 0.000 1.064 205 K CB 0.341 32.779 32.500 -0.103 0.000 0.833 205 K HN 0.014 nan 8.250 nan 0.000 0.521 206 K N 1.140 121.474 120.400 -0.110 0.000 3.393 206 K HA -0.182 4.139 4.320 0.001 0.000 0.272 206 K C -1.060 175.480 176.600 -0.100 0.000 1.004 206 K CA 0.368 56.580 56.287 -0.126 0.000 0.764 206 K CB -1.558 30.891 32.500 -0.086 0.000 1.373 206 K HN 0.154 nan 8.250 nan 0.000 0.458 207 L N 0.219 121.377 121.223 -0.109 0.000 2.371 207 L HA 0.421 4.762 4.340 0.001 0.000 0.262 207 L C 0.498 177.350 176.870 -0.030 0.000 1.006 207 L CA -1.388 53.436 54.840 -0.028 0.000 0.818 207 L CB 1.538 43.603 42.059 0.010 0.000 1.354 207 L HN 0.088 nan 8.230 nan 0.000 0.415 208 N N 1.680 120.410 118.700 0.051 0.000 2.415 208 N HA 0.323 5.063 4.740 0.001 0.000 0.248 208 N C -0.956 174.531 175.510 -0.037 0.000 1.271 208 N CA -0.038 53.002 53.050 -0.016 0.000 0.913 208 N CB 1.196 39.637 38.487 -0.076 0.000 1.129 208 N HN 0.395 nan 8.380 nan 0.000 0.444 209 L N 1.946 123.099 121.223 -0.116 0.000 2.385 209 L HA 0.492 4.833 4.340 0.001 0.000 0.273 209 L C -1.486 175.189 176.870 -0.324 0.000 0.990 209 L CA -0.622 54.223 54.840 0.009 0.000 0.821 209 L CB 0.815 43.078 42.059 0.340 0.000 1.279 209 L HN 0.401 nan 8.230 nan 0.000 0.412 210 F N 4.764 124.772 119.950 0.097 0.000 2.529 210 F HA 0.441 4.968 4.527 0.001 0.000 0.320 210 F C -0.199 175.577 175.800 -0.040 0.000 1.118 210 F CA -0.601 57.356 58.000 -0.072 0.000 0.915 210 F CB 2.011 40.926 39.000 -0.143 0.000 1.161 210 F HN 0.206 nan 8.300 nan 0.000 0.445 211 L N 2.880 124.130 121.223 0.046 0.000 2.307 211 L HA 0.633 4.974 4.340 0.001 0.000 0.284 211 L C -0.844 175.905 176.870 -0.202 0.000 1.023 211 L CA -0.037 54.745 54.840 -0.097 0.000 0.810 211 L CB 1.508 43.438 42.059 -0.216 0.000 1.231 211 L HN 0.624 nan 8.230 nan 0.000 0.423 212 S N 2.812 118.412 115.700 -0.166 0.000 2.500 212 S HA 0.714 5.185 4.470 0.001 0.000 0.301 212 S C -0.424 174.087 174.600 -0.148 0.000 1.092 212 S CA -0.363 57.697 58.200 -0.233 0.000 1.030 212 S CB 2.135 65.255 63.200 -0.134 0.000 1.031 212 S HN 0.757 nan 8.310 nan 0.000 0.483 213 T N 0.918 115.398 114.554 -0.122 0.000 2.754 213 T HA 0.520 4.871 4.350 0.001 0.000 0.296 213 T C -1.300 173.427 174.700 0.045 0.000 1.205 213 T CA -0.520 61.595 62.100 0.025 0.000 1.009 213 T CB 1.315 70.325 68.868 0.236 0.000 1.368 213 T HN 0.377 nan 8.240 nan 0.000 0.509 214 K N 1.777 122.211 120.400 0.057 0.000 3.167 214 K HA 0.305 4.626 4.320 0.001 0.000 0.208 214 K C 1.172 177.817 176.600 0.076 0.000 1.159 214 K CA -0.294 56.023 56.287 0.049 0.000 1.018 214 K CB -0.432 32.078 32.500 0.017 0.000 0.927 214 K HN 0.492 nan 8.250 nan 0.000 0.476 215 N N -0.553 118.221 118.700 0.122 0.000 2.585 215 N HA -0.142 4.599 4.740 0.001 0.000 0.188 215 N C 0.622 176.175 175.510 0.071 0.000 1.102 215 N CA 1.412 54.524 53.050 0.104 0.000 0.920 215 N CB -0.175 38.361 38.487 0.082 0.000 0.963 215 N HN 0.318 nan 8.380 nan 0.000 0.447 216 T N -1.958 112.634 114.554 0.063 0.000 2.985 216 T HA 0.132 4.483 4.350 0.001 0.000 0.266 216 T C 1.766 176.485 174.700 0.032 0.000 1.076 216 T CA 0.281 62.407 62.100 0.042 0.000 1.135 216 T CB 0.124 69.013 68.868 0.035 0.000 0.890 216 T HN 0.027 nan 8.240 nan 0.000 0.480 217 I N 0.515 121.104 120.570 0.031 0.000 2.947 217 I HA 0.336 4.507 4.170 0.001 0.000 0.263 217 I C 1.042 177.174 176.117 0.025 0.000 1.130 217 I CA 0.338 61.648 61.300 0.017 0.000 1.448 217 I CB -0.574 37.427 38.000 0.000 0.000 1.222 217 I HN 0.237 nan 8.210 nan 0.000 0.453 218 L N 1.933 123.182 121.223 0.044 0.000 2.556 218 L HA 0.247 4.588 4.340 0.001 0.000 0.245 218 L C 1.428 178.368 176.870 0.115 0.000 1.174 218 L CA -0.164 54.720 54.840 0.074 0.000 1.117 218 L CB 0.194 42.298 42.059 0.075 0.000 1.409 218 L HN 0.091 nan 8.230 nan 0.000 0.411 219 K N 0.564 121.016 120.400 0.085 0.000 2.074 219 K HA -0.192 4.128 4.320 0.001 0.000 0.209 219 K C 1.564 178.224 176.600 0.099 0.000 1.048 219 K CA 1.550 57.885 56.287 0.079 0.000 0.926 219 K CB 0.121 32.653 32.500 0.054 0.000 0.713 219 K HN 0.459 nan 8.250 nan 0.000 0.444 220 K N -0.557 119.915 120.400 0.121 0.000 2.078 220 K HA -0.068 4.253 4.320 0.001 0.000 0.203 220 K C 2.117 178.826 176.600 0.182 0.000 1.043 220 K CA 0.760 57.121 56.287 0.123 0.000 0.960 220 K CB -0.262 32.301 32.500 0.105 0.000 0.761 220 K HN 0.039 nan 8.250 nan 0.000 0.448 221 Y N 2.657 123.021 120.300 0.108 0.000 2.070 221 Y HA -0.262 4.288 4.550 0.001 0.000 0.279 221 Y C 1.803 177.874 175.900 0.285 0.000 1.134 221 Y CA 1.907 60.111 58.100 0.175 0.000 1.113 221 Y CB -0.118 38.428 38.460 0.145 0.000 0.981 221 Y HN 0.064 nan 8.280 nan 0.000 0.487 222 D N -0.938 119.746 120.400 0.473 0.000 2.183 222 D HA -0.069 4.571 4.640 0.001 0.000 0.203 222 D C 2.280 178.757 176.300 0.294 0.000 0.969 222 D CA 1.235 55.460 54.000 0.375 0.000 0.842 222 D CB -0.775 40.150 40.800 0.209 0.000 0.957 222 D HN 0.511 nan 8.370 nan 0.000 0.484 223 G N 0.363 109.279 108.800 0.193 0.000 2.448 223 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 223 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 223 G C 1.802 176.767 174.900 0.108 0.000 1.127 223 G CA 0.502 45.663 45.100 0.100 0.000 0.766 223 G HN 0.153 nan 8.290 nan 0.000 0.552 224 R N -0.223 120.361 120.500 0.139 0.000 2.092 224 R HA 0.092 4.433 4.340 0.001 0.000 0.231 224 R C 2.120 178.464 176.300 0.073 0.000 1.119 224 R CA 0.937 57.068 56.100 0.052 0.000 0.970 224 R CB -0.667 29.601 30.300 -0.054 0.000 0.864 224 R HN 0.354 nan 8.270 nan 0.000 0.440 225 F N 0.840 120.836 119.950 0.076 0.000 2.102 225 F HA -0.102 4.426 4.527 0.001 0.000 0.298 225 F C 2.315 178.174 175.800 0.099 0.000 1.105 225 F CA 1.813 59.887 58.000 0.124 0.000 1.239 225 F CB -0.434 38.629 39.000 0.105 0.000 0.991 225 F HN 0.053 nan 8.300 nan 0.000 0.474 226 K N 0.360 120.893 120.400 0.221 0.000 2.032 226 K HA -0.206 4.114 4.320 0.001 0.000 0.209 226 K C 1.655 178.331 176.600 0.127 0.000 1.048 226 K CA 2.079 58.406 56.287 0.066 0.000 0.927 226 K CB -0.245 32.088 32.500 -0.278 0.000 0.712 226 K HN 0.115 nan 8.250 nan 0.000 0.441 227 D N 0.671 121.126 120.400 0.092 0.000 2.144 227 D HA -0.127 4.513 4.640 0.001 0.000 0.200 227 D C 1.972 178.337 176.300 0.107 0.000 0.978 227 D CA 1.071 55.120 54.000 0.082 0.000 0.833 227 D CB -0.107 40.720 40.800 0.044 0.000 0.961 227 D HN 0.317 nan 8.370 nan 0.000 0.470 228 I N -0.064 120.578 120.570 0.120 0.000 2.315 228 I HA -0.231 3.940 4.170 0.001 0.000 0.248 228 I C 2.039 178.236 176.117 0.134 0.000 1.117 228 I CA 0.592 61.945 61.300 0.088 0.000 1.404 228 I CB -0.118 37.903 38.000 0.035 0.000 1.071 228 I HN -0.131 nan 8.210 nan 0.000 0.419 229 F N 1.009 120.962 119.950 0.006 0.000 2.134 229 F HA -0.263 4.265 4.527 0.001 0.000 0.299 229 F C 2.729 178.561 175.800 0.053 0.000 1.097 229 F CA 1.637 59.641 58.000 0.007 0.000 1.264 229 F CB -0.656 38.319 39.000 -0.041 0.000 1.001 229 F HN 0.056 nan 8.300 nan 0.000 0.479 230 Q N 0.685 120.659 119.800 0.289 0.000 2.084 230 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 230 Q C 1.980 178.055 176.000 0.125 0.000 0.978 230 Q CA 1.947 57.892 55.803 0.236 0.000 0.844 230 Q CB -0.323 28.544 28.738 0.215 0.000 0.898 230 Q HN 0.485 nan 8.270 nan 0.000 0.426 231 E N -1.049 119.192 120.200 0.069 0.000 2.038 231 E HA -0.165 4.185 4.350 0.001 0.000 0.195 231 E C 1.993 178.558 176.600 -0.059 0.000 1.000 231 E CA 1.576 57.979 56.400 0.005 0.000 0.803 231 E CB -0.133 29.566 29.700 -0.001 0.000 0.750 231 E HN 0.170 nan 8.360 nan 0.000 0.448 232 V N 0.799 120.662 119.914 -0.085 0.000 2.392 232 V HA -0.279 3.841 4.120 0.001 0.000 0.249 232 V C 2.044 177.976 176.094 -0.270 0.000 1.059 232 V CA 1.906 64.101 62.300 -0.174 0.000 1.051 232 V CB -0.571 31.093 31.823 -0.265 0.000 0.658 232 V HN 0.317 nan 8.190 nan 0.000 0.455 233 Y N 1.523 121.496 120.300 -0.544 0.000 2.089 233 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 233 Y C 2.554 178.182 175.900 -0.455 0.000 1.139 233 Y CA 2.176 59.750 58.100 -0.877 0.000 1.123 233 Y CB -0.340 37.640 38.460 -0.800 0.000 0.980 233 Y HN 0.366 nan 8.280 nan 0.000 0.493 234 E N -0.132 119.879 120.200 -0.315 0.000 2.150 234 E HA -0.156 4.194 4.350 0.001 0.000 0.193 234 E C 2.282 178.705 176.600 -0.294 0.000 0.985 234 E CA 0.816 57.029 56.400 -0.311 0.000 0.814 234 E CB -0.284 29.361 29.700 -0.092 0.000 0.752 234 E HN 0.574 nan 8.360 nan 0.000 0.466 235 A N 1.498 124.166 122.820 -0.253 0.000 1.929 235 A HA -0.175 4.146 4.320 0.001 0.000 0.216 235 A C 1.945 179.349 177.584 -0.300 0.000 1.176 235 A CA 1.548 53.452 52.037 -0.221 0.000 0.628 235 A CB -0.056 18.848 19.000 -0.159 0.000 0.816 235 A HN 0.336 nan 8.150 nan 0.000 0.444 236 Q N -3.837 115.695 119.800 -0.447 0.000 1.985 236 Q HA 0.271 4.612 4.340 0.001 0.000 0.199 236 Q C -0.192 175.303 176.000 -0.841 0.000 0.776 236 Q CA -0.133 55.310 55.803 -0.599 0.000 0.988 236 Q CB -0.038 28.327 28.738 -0.622 0.000 1.224 236 Q HN 0.603 nan 8.270 nan 0.000 0.432 237 Y N -0.138 119.866 120.300 -0.494 0.000 2.435 237 Y HA 0.283 4.833 4.550 0.001 0.000 0.270 237 Y C 2.011 177.554 175.900 -0.595 0.000 1.093 237 Y CA -0.337 57.486 58.100 -0.462 0.000 1.226 237 Y CB 0.856 38.938 38.460 -0.631 0.000 1.289 237 Y HN -0.047 nan 8.280 nan 0.000 0.529 238 K N 0.739 120.565 120.400 -0.958 0.000 2.034 238 K HA -0.257 4.064 4.320 0.001 0.000 0.214 238 K C 2.397 178.826 176.600 -0.286 0.000 1.051 238 K CA 1.924 57.594 56.287 -1.029 0.000 0.931 238 K CB -0.306 31.631 32.500 -0.937 0.000 0.715 238 K HN 0.189 nan 8.250 nan 0.000 0.446 239 S N 0.530 116.100 115.700 -0.217 0.000 2.359 239 S HA -0.225 4.245 4.470 0.001 0.000 0.223 239 S C 1.953 176.550 174.600 -0.004 0.000 1.039 239 S CA 2.114 60.260 58.200 -0.089 0.000 1.042 239 S CB -0.339 62.800 63.200 -0.101 0.000 0.915 239 S HN 0.337 nan 8.310 nan 0.000 0.439 240 K N 0.231 120.651 120.400 0.033 0.000 2.057 240 K HA 0.009 4.330 4.320 0.001 0.000 0.207 240 K C 1.674 178.372 176.600 0.162 0.000 1.049 240 K CA 1.565 57.912 56.287 0.100 0.000 0.931 240 K CB -0.885 31.705 32.500 0.150 0.000 0.714 240 K HN 0.415 nan 8.250 nan 0.000 0.440 241 F N 1.794 121.748 119.950 0.006 0.000 2.102 241 F HA -0.127 4.401 4.527 0.001 0.000 0.298 241 F C 2.013 177.792 175.800 -0.035 0.000 1.105 241 F CA 1.771 59.795 58.000 0.041 0.000 1.239 241 F CB -0.432 38.682 39.000 0.191 0.000 0.991 241 F HN 0.199 nan 8.300 nan 0.000 0.474 242 E N -0.578 119.718 120.200 0.161 0.000 2.118 242 E HA -0.297 4.053 4.350 0.001 0.000 0.195 242 E C 2.148 178.754 176.600 0.010 0.000 0.992 242 E CA 1.278 57.709 56.400 0.051 0.000 0.804 242 E CB -0.411 29.318 29.700 0.049 0.000 0.741 242 E HN 0.526 nan 8.360 nan 0.000 0.458 243 Q N 0.737 120.546 119.800 0.014 0.000 2.119 243 Q HA -0.126 4.215 4.340 0.001 0.000 0.201 243 Q C 2.131 178.119 176.000 -0.021 0.000 0.972 243 Q CA 0.875 56.676 55.803 -0.002 0.000 0.847 243 Q CB 0.102 28.839 28.738 -0.000 0.000 0.903 243 Q HN 0.316 nan 8.270 nan 0.000 0.433 244 L N -0.874 120.323 121.223 -0.043 0.000 2.478 244 L HA 0.100 4.441 4.340 0.001 0.000 0.223 244 L C 1.249 178.068 176.870 -0.086 0.000 1.140 244 L CA 0.589 55.384 54.840 -0.076 0.000 0.842 244 L CB -0.023 41.957 42.059 -0.133 0.000 0.953 244 L HN 0.540 nan 8.230 nan 0.000 0.452 245 G N 1.373 110.114 108.800 -0.098 0.000 2.137 245 G HA2 -0.267 3.693 3.960 0.001 0.000 0.237 245 G HA3 -0.267 3.693 3.960 0.001 0.000 0.237 245 G C 0.227 175.003 174.900 -0.207 0.000 1.002 245 G CA 0.444 45.479 45.100 -0.109 0.000 0.702 245 G HN 0.451 nan 8.290 nan 0.000 0.515 246 I N -2.888 117.504 120.570 -0.297 0.000 2.822 246 I HA 0.928 5.099 4.170 0.001 0.000 0.312 246 I C 0.043 175.965 176.117 -0.325 0.000 1.011 246 I CA -1.639 59.498 61.300 -0.272 0.000 1.105 246 I CB 1.486 39.278 38.000 -0.346 0.000 1.291 246 I HN 0.016 nan 8.210 nan 0.000 0.474 247 H N 1.142 120.326 119.070 0.190 0.000 2.747 247 H HA 0.529 5.086 4.556 0.001 0.000 0.371 247 H C -1.639 173.843 175.328 0.257 0.000 1.161 247 H CA -0.537 55.681 56.048 0.284 0.000 1.167 247 H CB 1.770 31.571 29.762 0.064 0.000 1.732 247 H HN 0.639 nan 8.280 nan 0.000 0.544 248 Y N 0.864 121.215 120.300 0.085 0.000 2.393 248 Y HA 0.526 5.076 4.550 0.001 0.000 0.341 248 Y C -0.773 174.976 175.900 -0.251 0.000 0.988 248 Y CA -0.810 57.151 58.100 -0.231 0.000 1.078 248 Y CB 1.575 39.550 38.460 -0.809 0.000 1.203 248 Y HN 0.802 nan 8.280 nan 0.000 0.453 249 E N 4.451 123.802 120.200 -1.415 0.000 2.375 249 E HA 0.169 4.519 4.350 0.001 0.000 0.280 249 E C -2.040 174.109 176.600 -0.752 0.000 0.972 249 E CA -0.800 55.053 56.400 -0.912 0.000 0.782 249 E CB 1.271 30.780 29.700 -0.318 0.000 1.229 249 E HN 0.863 nan 8.360 nan 0.000 0.439 250 H N 4.222 123.012 119.070 -0.467 0.000 2.467 250 H HA 0.537 5.093 4.556 0.001 0.000 0.331 250 H C -0.961 174.312 175.328 -0.092 0.000 1.120 250 H CA -0.122 55.808 56.048 -0.198 0.000 1.270 250 H CB 1.036 30.757 29.762 -0.068 0.000 1.466 250 H HN 0.514 nan 8.280 nan 0.000 0.504 251 R N 3.607 123.665 120.500 -0.738 0.000 2.771 251 R HA 0.305 4.645 4.340 0.001 0.000 0.274 251 R C -0.635 175.367 176.300 -0.496 0.000 0.987 251 R CA -1.089 54.754 56.100 -0.428 0.000 0.908 251 R CB 2.494 32.641 30.300 -0.255 0.000 1.213 251 R HN 0.503 nan 8.270 nan 0.000 0.468 252 L N 2.557 123.658 121.223 -0.203 0.000 2.416 252 L HA 0.024 4.364 4.340 0.001 0.000 0.272 252 L C 1.515 178.310 176.870 -0.126 0.000 1.161 252 L CA 0.168 54.947 54.840 -0.102 0.000 0.845 252 L CB 0.668 42.708 42.059 -0.032 0.000 1.119 252 L HN 0.711 nan 8.230 nan 0.000 0.464 253 I N 2.370 122.885 120.570 -0.093 0.000 2.335 253 I HA -0.283 3.887 4.170 0.001 0.000 0.251 253 I C 1.525 177.604 176.117 -0.063 0.000 1.129 253 I CA 1.808 63.061 61.300 -0.078 0.000 1.402 253 I CB -0.220 37.755 38.000 -0.042 0.000 1.069 253 I HN 0.746 nan 8.210 nan 0.000 0.424 254 D N 0.675 121.045 120.400 -0.050 0.000 2.084 254 D HA -0.191 4.449 4.640 0.001 0.000 0.194 254 D C 1.843 178.109 176.300 -0.057 0.000 0.990 254 D CA 1.753 55.728 54.000 -0.041 0.000 0.826 254 D CB -0.419 40.363 40.800 -0.031 0.000 0.971 254 D HN 0.401 nan 8.370 nan 0.000 0.453 255 D N -0.176 120.178 120.400 -0.076 0.000 2.117 255 D HA -0.129 4.512 4.640 0.001 0.000 0.198 255 D C 1.968 178.185 176.300 -0.139 0.000 0.982 255 D CA 0.638 54.579 54.000 -0.097 0.000 0.828 255 D CB -0.298 40.441 40.800 -0.102 0.000 0.967 255 D HN 0.128 nan 8.370 nan 0.000 0.464 256 M N 1.280 120.780 119.600 -0.166 0.000 2.086 256 M HA -0.152 4.329 4.480 0.001 0.000 0.261 256 M C 2.140 178.353 176.300 -0.145 0.000 1.067 256 M CA 1.236 56.401 55.300 -0.225 0.000 1.116 256 M CB -0.390 32.083 32.600 -0.212 0.000 1.348 256 M HN 0.009 nan 8.290 nan 0.000 0.407 257 V N -1.527 118.345 119.914 -0.070 0.000 2.626 257 V HA -0.021 4.099 4.120 0.001 0.000 0.252 257 V C 2.278 178.378 176.094 0.010 0.000 1.067 257 V CA 1.505 63.802 62.300 -0.005 0.000 1.081 257 V CB -2.319 29.509 31.823 0.009 0.000 0.686 257 V HN 0.480 nan 8.190 nan 0.000 0.468 258 A N -0.255 122.548 122.820 -0.029 0.000 1.897 258 A HA -0.108 4.212 4.320 0.001 0.000 0.215 258 A C 2.269 179.838 177.584 -0.025 0.000 1.181 258 A CA 1.482 53.507 52.037 -0.021 0.000 0.620 258 A CB -0.507 18.470 19.000 -0.038 0.000 0.821 258 A HN 0.577 nan 8.150 nan 0.000 0.443 259 Q N -1.021 118.727 119.800 -0.088 0.000 2.124 259 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 259 Q C 2.152 178.123 176.000 -0.049 0.000 0.977 259 Q CA 1.517 57.243 55.803 -0.129 0.000 0.850 259 Q CB -0.348 28.214 28.738 -0.293 0.000 0.901 259 Q HN 0.814 nan 8.270 nan 0.000 0.429 260 M N 0.420 120.022 119.600 0.003 0.000 2.065 260 M HA -0.190 4.290 4.480 0.001 0.000 0.259 260 M C 1.873 178.438 176.300 0.442 0.000 1.069 260 M CA 1.457 56.906 55.300 0.248 0.000 1.110 260 M CB -0.018 32.725 32.600 0.238 0.000 1.328 260 M HN 0.110 nan 8.290 nan 0.000 0.405 261 I N 0.619 121.378 120.570 0.314 0.000 2.335 261 I HA -0.280 3.891 4.170 0.001 0.000 0.251 261 I C 2.294 178.498 176.117 0.146 0.000 1.129 261 I CA 1.544 62.990 61.300 0.242 0.000 1.402 261 I CB -1.282 36.763 38.000 0.074 0.000 1.069 261 I HN 0.463 nan 8.210 nan 0.000 0.424 262 K N 0.847 121.322 120.400 0.124 0.000 2.365 262 K HA -0.033 4.288 4.320 0.001 0.000 0.197 262 K C 1.343 178.021 176.600 0.130 0.000 1.042 262 K CA 0.211 56.541 56.287 0.073 0.000 0.987 262 K CB 0.318 32.832 32.500 0.024 0.000 0.779 262 K HN 0.376 nan 8.250 nan 0.000 0.484 263 S N 0.076 115.919 115.700 0.240 0.000 2.640 263 S HA 0.109 4.579 4.470 0.001 0.000 0.262 263 S C 0.585 175.398 174.600 0.354 0.000 1.232 263 S CA -0.355 58.011 58.200 0.277 0.000 0.988 263 S CB 0.972 64.389 63.200 0.361 0.000 1.034 263 S HN 0.187 nan 8.310 nan 0.000 0.569 264 K N 0.205 120.782 120.400 0.295 0.000 2.373 264 K HA 0.366 4.687 4.320 0.001 0.000 0.202 264 K C 0.959 177.664 176.600 0.174 0.000 1.025 264 K CA 0.292 56.727 56.287 0.246 0.000 1.115 264 K CB 0.039 32.636 32.500 0.162 0.000 0.858 264 K HN 0.943 nan 8.250 nan 0.000 0.525 265 G N 0.688 109.556 108.800 0.112 0.000 2.681 265 G HA2 -0.038 3.923 3.960 0.001 0.000 0.220 265 G HA3 -0.038 3.923 3.960 0.001 0.000 0.220 265 G C 0.286 175.094 174.900 -0.153 0.000 1.353 265 G CA -0.354 44.565 45.100 -0.302 0.000 0.872 265 G HN 0.522 nan 8.290 nan 0.000 0.557 266 G N -2.166 106.435 108.800 -0.330 0.000 2.325 266 G HA2 0.450 4.411 3.960 0.001 0.000 0.248 266 G HA3 0.450 4.411 3.960 0.001 0.000 0.248 266 G C 0.079 175.048 174.900 0.115 0.000 1.108 266 G CA 0.931 45.992 45.100 -0.065 0.000 0.881 266 G HN 2.453 nan 8.290 nan 0.000 0.494 267 F N -2.549 117.435 119.950 0.056 0.000 2.807 267 F HA 0.773 5.300 4.527 0.001 0.000 0.316 267 F C -0.757 175.102 175.800 0.097 0.000 1.162 267 F CA -2.345 55.728 58.000 0.121 0.000 0.910 267 F CB 0.815 40.002 39.000 0.311 0.000 1.314 267 F HN 0.080 nan 8.300 nan 0.000 0.454 268 I N 2.469 123.277 120.570 0.397 0.000 2.412 268 I HA 0.494 4.664 4.170 0.001 0.000 0.296 268 I C -0.738 175.638 176.117 0.431 0.000 0.987 268 I CA -0.748 60.721 61.300 0.281 0.000 1.180 268 I CB 1.902 40.006 38.000 0.172 0.000 1.340 268 I HN 0.541 nan 8.210 nan 0.000 0.455 269 M N 5.535 125.346 119.600 0.352 0.000 2.072 269 M HA 0.483 4.964 4.480 0.001 0.000 0.331 269 M C -0.335 176.122 176.300 0.263 0.000 1.004 269 M CA -0.495 55.001 55.300 0.326 0.000 0.952 269 M CB 1.763 34.526 32.600 0.271 0.000 1.511 269 M HN 0.668 nan 8.290 nan 0.000 0.422 270 A N 5.712 128.675 122.820 0.237 0.000 2.320 270 A HA 0.806 5.127 4.320 0.001 0.000 0.287 270 A C -0.784 176.969 177.584 0.282 0.000 1.181 270 A CA -0.322 51.880 52.037 0.274 0.000 0.831 270 A CB 0.327 19.360 19.000 0.056 0.000 1.102 270 A HN 0.895 nan 8.150 nan 0.000 0.513 271 L N 2.134 123.596 121.223 0.399 0.000 2.388 271 L HA 0.422 4.763 4.340 0.001 0.000 0.264 271 L C 0.090 177.031 176.870 0.120 0.000 0.998 271 L CA -0.910 54.051 54.840 0.201 0.000 0.817 271 L CB 2.295 44.404 42.059 0.082 0.000 1.338 271 L HN 0.720 nan 8.230 nan 0.000 0.414 272 K N 0.892 121.283 120.400 -0.014 0.000 2.336 272 K HA 0.010 4.330 4.320 0.001 0.000 0.262 272 K C 0.808 177.360 176.600 -0.079 0.000 0.992 272 K CA -0.297 55.916 56.287 -0.124 0.000 0.927 272 K CB 0.366 32.721 32.500 -0.243 0.000 0.956 272 K HN 0.457 nan 8.250 nan 0.000 0.495 273 N N 1.153 119.798 118.700 -0.092 0.000 2.064 273 N HA -0.282 4.458 4.740 0.001 0.000 0.200 273 N C 1.659 177.172 175.510 0.006 0.000 1.028 273 N CA 1.898 54.861 53.050 -0.146 0.000 0.880 273 N CB -0.380 38.010 38.487 -0.162 0.000 1.062 273 N HN 0.592 nan 8.380 nan 0.000 0.454 274 Y N 1.634 122.005 120.300 0.118 0.000 2.145 274 Y HA -0.139 4.411 4.550 0.001 0.000 0.286 274 Y C 2.022 177.959 175.900 0.061 0.000 1.145 274 Y CA 1.848 60.061 58.100 0.188 0.000 1.148 274 Y CB -0.513 38.015 38.460 0.113 0.000 0.981 274 Y HN 0.131 nan 8.280 nan 0.000 0.507 275 D N -0.539 119.835 120.400 -0.043 0.000 2.144 275 D HA -0.136 4.504 4.640 0.001 0.000 0.199 275 D C 2.329 178.551 176.300 -0.130 0.000 0.984 275 D CA 1.473 55.391 54.000 -0.137 0.000 0.834 275 D CB -0.746 40.034 40.800 -0.033 0.000 0.955 275 D HN 0.537 nan 8.370 nan 0.000 0.465 276 G N 0.788 109.538 108.800 -0.084 0.000 2.422 276 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 276 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 276 G C 1.459 176.299 174.900 -0.100 0.000 1.146 276 G CA 0.916 45.974 45.100 -0.069 0.000 0.769 276 G HN 0.174 nan 8.290 nan 0.000 0.547 277 D N 0.154 120.470 120.400 -0.141 0.000 2.097 277 D HA -0.092 4.548 4.640 0.001 0.000 0.197 277 D C 2.683 178.902 176.300 -0.135 0.000 0.984 277 D CA 0.945 54.871 54.000 -0.123 0.000 0.826 277 D CB -0.266 40.500 40.800 -0.057 0.000 0.973 277 D HN 0.163 nan 8.370 nan 0.000 0.460 278 V N 0.737 120.503 119.914 -0.247 0.000 2.307 278 V HA -0.169 3.951 4.120 0.001 0.000 0.245 278 V C 2.500 178.534 176.094 -0.100 0.000 1.045 278 V CA 1.352 63.523 62.300 -0.214 0.000 1.024 278 V CB -0.521 31.083 31.823 -0.365 0.000 0.651 278 V HN 0.227 nan 8.190 nan 0.000 0.449 279 Q N 0.509 120.259 119.800 -0.083 0.000 2.224 279 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 279 Q C 2.575 178.586 176.000 0.018 0.000 0.970 279 Q CA 1.771 57.567 55.803 -0.012 0.000 0.865 279 Q CB -0.660 28.079 28.738 0.001 0.000 0.922 279 Q HN 0.829 nan 8.270 nan 0.000 0.445 280 S N 0.694 116.391 115.700 -0.005 0.000 2.382 280 S HA -0.144 4.326 4.470 0.001 0.000 0.228 280 S C 1.345 175.962 174.600 0.030 0.000 1.027 280 S CA 1.276 59.481 58.200 0.008 0.000 0.991 280 S CB -0.099 63.094 63.200 -0.011 0.000 0.823 280 S HN 0.149 nan 8.310 nan 0.000 0.469 281 D N 1.632 122.045 120.400 0.022 0.000 2.149 281 D HA 0.122 4.762 4.640 0.001 0.000 0.201 281 D C 1.858 178.204 176.300 0.077 0.000 0.972 281 D CA 0.791 54.815 54.000 0.039 0.000 0.835 281 D CB -0.359 40.453 40.800 0.020 0.000 0.966 281 D HN 0.444 nan 8.370 nan 0.000 0.476 282 I N 0.178 120.800 120.570 0.086 0.000 2.179 282 I HA -0.225 3.946 4.170 0.001 0.000 0.242 282 I C 2.297 178.576 176.117 0.271 0.000 1.088 282 I CA 0.611 61.995 61.300 0.140 0.000 1.357 282 I CB -0.053 38.026 38.000 0.131 0.000 1.051 282 I HN -0.100 nan 8.210 nan 0.000 0.409 283 V N 0.963 121.033 119.914 0.260 0.000 2.295 283 V HA -0.299 3.821 4.120 0.001 0.000 0.246 283 V C 2.710 179.057 176.094 0.422 0.000 1.049 283 V CA 2.002 64.511 62.300 0.348 0.000 1.024 283 V CB -1.034 30.841 31.823 0.086 0.000 0.648 283 V HN 0.495 nan 8.190 nan 0.000 0.447 284 A N -0.538 122.409 122.820 0.211 0.000 1.883 284 A HA -0.332 3.988 4.320 0.001 0.000 0.217 284 A C 2.180 179.883 177.584 0.199 0.000 1.186 284 A CA 2.395 54.526 52.037 0.157 0.000 0.624 284 A CB -0.597 18.438 19.000 0.059 0.000 0.822 284 A HN 0.541 nan 8.150 nan 0.000 0.444 285 Q N -0.312 119.587 119.800 0.166 0.000 2.079 285 Q HA -0.015 4.325 4.340 0.001 0.000 0.200 285 Q C 1.980 178.057 176.000 0.128 0.000 0.974 285 Q CA 2.029 57.900 55.803 0.113 0.000 0.840 285 Q CB -0.972 27.808 28.738 0.069 0.000 0.898 285 Q HN 0.518 nan 8.270 nan 0.000 0.430 286 G N -0.988 107.943 108.800 0.217 0.000 2.442 286 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 286 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 286 G C 0.981 175.940 174.900 0.098 0.000 1.141 286 G CA 0.712 45.848 45.100 0.060 0.000 0.763 286 G HN 0.407 nan 8.290 nan 0.000 0.554 287 F N 0.596 120.726 119.950 0.300 0.000 2.558 287 F HA 0.277 4.805 4.527 0.001 0.000 0.298 287 F C 2.203 178.045 175.800 0.070 0.000 1.119 287 F CA 1.090 59.214 58.000 0.206 0.000 1.451 287 F CB 0.652 39.732 39.000 0.133 0.000 1.091 287 F HN 0.329 nan 8.300 nan 0.000 0.563 288 G N -1.655 107.248 108.800 0.171 0.000 3.675 288 G HA2 0.016 3.977 3.960 0.001 0.000 0.206 288 G HA3 0.016 3.977 3.960 0.001 0.000 0.206 288 G C -0.011 174.907 174.900 0.030 0.000 1.086 288 G CA 0.151 45.295 45.100 0.072 0.000 0.894 288 G HN 0.317 nan 8.290 nan 0.000 0.412 289 S N -0.803 114.913 115.700 0.026 0.000 2.542 289 S HA 0.516 4.986 4.470 0.001 0.000 0.276 289 S C 0.798 175.371 174.600 -0.045 0.000 1.148 289 S CA -0.228 57.955 58.200 -0.028 0.000 0.886 289 S CB 0.966 64.115 63.200 -0.084 0.000 1.109 289 S HN 0.474 nan 8.310 nan 0.000 0.458 290 L N 3.337 124.539 121.223 -0.035 0.000 2.191 290 L HA 0.071 4.411 4.340 0.001 0.000 0.212 290 L C 2.420 179.216 176.870 -0.123 0.000 1.103 290 L CA 1.578 56.406 54.840 -0.020 0.000 0.769 290 L CB -0.431 41.658 42.059 0.049 0.000 0.908 290 L HN 0.893 nan 8.230 nan 0.000 0.438 291 G N -0.454 108.138 108.800 -0.348 0.000 2.848 291 G HA2 0.094 4.054 3.960 0.001 0.000 0.208 291 G HA3 0.094 4.054 3.960 0.001 0.000 0.208 291 G C 0.748 175.409 174.900 -0.398 0.000 1.152 291 G CA -0.128 44.517 45.100 -0.758 0.000 0.789 291 G HN 0.233 nan 8.290 nan 0.000 0.531 292 L N 0.597 121.673 121.223 -0.245 0.000 2.581 292 L HA 0.617 4.957 4.340 0.001 0.000 0.241 292 L C -0.486 176.270 176.870 -0.190 0.000 1.265 292 L CA -0.361 54.343 54.840 -0.226 0.000 0.954 292 L CB 0.935 42.886 42.059 -0.179 0.000 1.269 292 L HN 0.064 nan 8.230 nan 0.000 0.475 293 M N 1.304 120.801 119.600 -0.172 0.000 2.365 293 M HA 0.416 4.897 4.480 0.001 0.000 0.288 293 M C -0.447 175.808 176.300 -0.076 0.000 1.152 293 M CA -0.158 55.067 55.300 -0.125 0.000 0.948 293 M CB 2.342 34.900 32.600 -0.070 0.000 1.729 293 M HN 0.211 nan 8.290 nan 0.000 0.487 294 T N -0.062 114.462 114.554 -0.050 0.000 2.943 294 T HA 0.858 5.208 4.350 0.001 0.000 0.284 294 T C -0.562 174.167 174.700 0.048 0.000 1.015 294 T CA -0.792 61.328 62.100 0.034 0.000 1.042 294 T CB 1.595 70.516 68.868 0.088 0.000 1.055 294 T HN 0.665 nan 8.240 nan 0.000 0.500 295 S N 1.275 117.019 115.700 0.074 0.000 2.736 295 S HA 0.596 5.066 4.470 0.001 0.000 0.285 295 S C -1.312 173.342 174.600 0.089 0.000 1.163 295 S CA -0.874 57.367 58.200 0.068 0.000 1.025 295 S CB 0.226 63.446 63.200 0.034 0.000 1.030 295 S HN 0.846 nan 8.310 nan 0.000 0.486 296 I N 5.711 126.357 120.570 0.126 0.000 2.499 296 I HA 0.539 4.709 4.170 0.001 0.000 0.288 296 I C -1.093 175.113 176.117 0.148 0.000 1.048 296 I CA -0.961 60.433 61.300 0.157 0.000 1.062 296 I CB 1.324 39.451 38.000 0.212 0.000 1.238 296 I HN 0.723 nan 8.210 nan 0.000 0.426 297 L N 8.465 129.747 121.223 0.098 0.000 2.305 297 L HA 0.621 4.961 4.340 0.001 0.000 0.281 297 L C -1.350 175.566 176.870 0.076 0.000 1.085 297 L CA -0.342 54.517 54.840 0.032 0.000 0.813 297 L CB 1.215 43.266 42.059 -0.013 0.000 1.157 297 L HN 0.427 nan 8.230 nan 0.000 0.436 298 V N 3.122 123.051 119.914 0.026 0.000 2.656 298 V HA 0.439 4.560 4.120 0.001 0.000 0.307 298 V C 0.158 176.186 176.094 -0.110 0.000 1.051 298 V CA -0.575 61.708 62.300 -0.029 0.000 0.893 298 V CB 2.264 34.227 31.823 0.232 0.000 0.999 298 V HN 0.882 nan 8.190 nan 0.000 0.426 299 T N 1.907 116.318 114.554 -0.239 0.000 2.922 299 T HA 0.411 4.761 4.350 0.001 0.000 0.285 299 T C -1.909 172.733 174.700 -0.096 0.000 1.005 299 T CA -1.898 60.112 62.100 -0.149 0.000 1.061 299 T CB 1.749 70.511 68.868 -0.177 0.000 1.007 299 T HN 0.411 nan 8.240 nan 0.000 0.502 300 P HA -0.131 nan 4.420 nan 0.000 0.216 300 P C 1.127 178.413 177.300 -0.023 0.000 1.153 300 P CA 1.278 64.384 63.100 0.011 0.000 0.858 300 P CB -0.110 31.603 31.700 0.021 0.000 0.789 301 D N -1.324 119.041 120.400 -0.058 0.000 2.351 301 D HA -0.035 4.605 4.640 0.001 0.000 0.216 301 D C 1.429 177.703 176.300 -0.043 0.000 0.968 301 D CA 1.147 55.112 54.000 -0.057 0.000 0.899 301 D CB -1.332 39.431 40.800 -0.062 0.000 0.907 301 D HN 0.268 nan 8.370 nan 0.000 0.514 302 G N 0.937 109.692 108.800 -0.076 0.000 2.153 302 G HA2 -0.361 3.600 3.960 0.001 0.000 0.252 302 G HA3 -0.361 3.600 3.960 0.001 0.000 0.252 302 G C 0.822 175.694 174.900 -0.047 0.000 0.994 302 G CA 0.679 45.756 45.100 -0.039 0.000 0.698 302 G HN 0.626 nan 8.290 nan 0.000 0.521 303 K N -0.804 119.505 120.400 -0.153 0.000 2.402 303 K HA 0.243 4.564 4.320 0.001 0.000 0.204 303 K C 0.074 176.601 176.600 -0.121 0.000 1.056 303 K CA 0.410 56.677 56.287 -0.033 0.000 1.069 303 K CB 0.741 33.243 32.500 0.003 0.000 0.888 303 K HN 0.243 nan 8.250 nan 0.000 0.546 304 T N 1.462 115.740 114.554 -0.460 0.000 2.841 304 T HA 0.623 4.974 4.350 0.001 0.000 0.283 304 T C -1.257 173.014 174.700 -0.715 0.000 1.000 304 T CA -0.432 61.457 62.100 -0.351 0.000 0.977 304 T CB 0.791 69.543 68.868 -0.193 0.000 0.979 304 T HN 0.048 nan 8.240 nan 0.000 0.446 305 F N 0.953 120.925 119.950 0.037 0.000 2.591 305 F HA 0.508 5.035 4.527 0.001 0.000 0.309 305 F C 0.077 175.890 175.800 0.022 0.000 1.098 305 F CA -0.911 57.113 58.000 0.040 0.000 0.937 305 F CB 2.083 41.114 39.000 0.052 0.000 1.250 305 F HN 0.424 nan 8.300 nan 0.000 0.447 306 E N 1.837 122.149 120.200 0.187 0.000 2.279 306 E HA 0.271 4.621 4.350 0.001 0.000 0.252 306 E C -1.547 175.108 176.600 0.092 0.000 0.894 306 E CA -0.244 56.211 56.400 0.092 0.000 0.785 306 E CB 1.784 31.496 29.700 0.021 0.000 1.237 306 E HN 0.531 nan 8.360 nan 0.000 0.418 307 S N 4.216 119.963 115.700 0.079 0.000 2.430 307 S HA 0.196 4.667 4.470 0.001 0.000 0.289 307 S C -0.488 174.138 174.600 0.044 0.000 1.143 307 S CA -0.528 57.716 58.200 0.072 0.000 1.067 307 S CB 0.478 63.714 63.200 0.061 0.000 0.964 307 S HN 0.556 nan 8.310 nan 0.000 0.485 308 E N 3.195 123.425 120.200 0.050 0.000 2.256 308 E HA 0.706 5.057 4.350 0.001 0.000 0.267 308 E C -0.877 175.767 176.600 0.073 0.000 0.892 308 E CA -1.340 55.077 56.400 0.028 0.000 0.775 308 E CB 1.609 31.300 29.700 -0.014 0.000 1.207 308 E HN 0.507 nan 8.360 nan 0.000 0.420 309 A N 2.047 124.919 122.820 0.086 0.000 2.395 309 A HA 0.472 4.792 4.320 0.001 0.000 0.286 309 A C 0.844 178.474 177.584 0.076 0.000 1.193 309 A CA 0.160 52.282 52.037 0.141 0.000 0.852 309 A CB 0.175 19.301 19.000 0.210 0.000 1.118 309 A HN 0.787 nan 8.150 nan 0.000 0.524 310 A N 2.087 124.957 122.820 0.084 0.000 2.119 310 A HA 0.021 4.341 4.320 0.001 0.000 0.216 310 A C 1.123 178.767 177.584 0.099 0.000 1.152 310 A CA 0.756 52.829 52.037 0.060 0.000 0.708 310 A CB -0.443 18.582 19.000 0.043 0.000 0.805 310 A HN 0.909 nan 8.150 nan 0.000 0.460 311 H N 1.045 120.114 119.070 -0.002 0.000 3.157 311 H HA 0.434 4.990 4.556 0.001 0.000 0.260 311 H C 1.011 176.323 175.328 -0.026 0.000 1.232 311 H CA -0.483 55.555 56.048 -0.016 0.000 1.488 311 H CB -0.550 29.203 29.762 -0.015 0.000 1.548 311 H HN 0.247 nan 8.280 nan 0.000 0.487 312 G N 3.575 112.298 108.800 -0.128 0.000 2.647 312 G HA2 0.057 4.017 3.960 0.001 0.000 0.234 312 G HA3 0.057 4.017 3.960 0.001 0.000 0.234 312 G C 0.159 174.866 174.900 -0.322 0.000 1.252 312 G CA -0.054 44.936 45.100 -0.184 0.000 0.846 312 G HN 0.652 nan 8.290 nan 0.000 0.589 313 T N -0.818 113.603 114.554 -0.221 0.000 2.913 313 T HA 0.417 4.767 4.350 0.001 0.000 0.287 313 T C -0.025 174.583 174.700 -0.153 0.000 1.008 313 T CA -0.515 61.457 62.100 -0.214 0.000 1.067 313 T CB 0.808 69.571 68.868 -0.175 0.000 0.996 313 T HN 0.319 nan 8.240 nan 0.000 0.513 314 V N 5.064 124.913 119.914 -0.107 0.000 2.384 314 V HA 0.254 4.374 4.120 0.001 0.000 0.287 314 V C 1.409 177.587 176.094 0.140 0.000 1.020 314 V CA -0.515 61.804 62.300 0.032 0.000 0.850 314 V CB 1.430 33.331 31.823 0.129 0.000 0.987 314 V HN 1.112 nan 8.190 nan 0.000 0.436 315 T N 4.154 118.783 114.554 0.125 0.000 2.788 315 T HA -0.177 4.174 4.350 0.001 0.000 0.268 315 T C 1.948 176.776 174.700 0.214 0.000 1.044 315 T CA 2.088 64.296 62.100 0.181 0.000 1.139 315 T CB -0.191 68.760 68.868 0.138 0.000 0.867 315 T HN 0.827 nan 8.240 nan 0.000 0.454 316 R N 0.847 121.444 120.500 0.161 0.000 2.091 316 R HA -0.153 4.188 4.340 0.001 0.000 0.238 316 R C 2.024 178.366 176.300 0.070 0.000 1.136 316 R CA 1.999 58.147 56.100 0.081 0.000 0.959 316 R CB -0.808 29.493 30.300 0.001 0.000 0.856 316 R HN 0.405 nan 8.270 nan 0.000 0.437 317 H N -0.865 118.270 119.070 0.108 0.000 2.353 317 H HA -0.119 4.437 4.556 0.001 0.000 0.300 317 H C 1.752 177.202 175.328 0.203 0.000 1.090 317 H CA 2.020 58.144 56.048 0.127 0.000 1.327 317 H CB -0.379 29.442 29.762 0.099 0.000 1.383 317 H HN 0.324 nan 8.280 nan 0.000 0.508 318 Y N 1.142 121.564 120.300 0.203 0.000 2.200 318 Y HA -0.244 4.306 4.550 0.001 0.000 0.290 318 Y C 2.819 178.838 175.900 0.198 0.000 1.137 318 Y CA 1.369 59.573 58.100 0.175 0.000 1.163 318 Y CB 0.079 38.604 38.460 0.109 0.000 0.988 318 Y HN 0.008 nan 8.280 nan 0.000 0.518 319 R N 0.774 121.333 120.500 0.099 0.000 2.091 319 R HA -0.183 4.157 4.340 0.001 0.000 0.238 319 R C 2.095 178.381 176.300 -0.022 0.000 1.136 319 R CA 1.954 58.049 56.100 -0.008 0.000 0.959 319 R CB -0.129 30.203 30.300 0.053 0.000 0.856 319 R HN 0.295 nan 8.270 nan 0.000 0.437 320 K N -0.819 119.601 120.400 0.032 0.000 2.057 320 K HA -0.200 4.121 4.320 0.001 0.000 0.206 320 K C 1.987 178.609 176.600 0.036 0.000 1.050 320 K CA 1.538 57.840 56.287 0.025 0.000 0.935 320 K CB -0.326 32.191 32.500 0.029 0.000 0.715 320 K HN 0.226 nan 8.250 nan 0.000 0.439 321 Y N 2.485 122.766 120.300 -0.031 0.000 2.181 321 Y HA -0.276 4.274 4.550 0.001 0.000 0.288 321 Y C 2.359 178.197 175.900 -0.103 0.000 1.146 321 Y CA 1.525 59.611 58.100 -0.025 0.000 1.164 321 Y CB 0.016 38.498 38.460 0.037 0.000 0.982 321 Y HN 0.067 nan 8.280 nan 0.000 0.515 322 Q N 0.696 120.423 119.800 -0.122 0.000 2.030 322 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 322 Q C 1.987 177.893 176.000 -0.157 0.000 0.986 322 Q CA 1.959 57.648 55.803 -0.191 0.000 0.843 322 Q CB -0.496 28.098 28.738 -0.240 0.000 0.904 322 Q HN 0.520 nan 8.270 nan 0.000 0.420 323 K N -0.406 119.925 120.400 -0.114 0.000 2.574 323 K HA -0.006 4.315 4.320 0.001 0.000 0.193 323 K C 0.961 177.500 176.600 -0.101 0.000 1.035 323 K CA 0.537 56.773 56.287 -0.085 0.000 0.982 323 K CB -0.041 32.427 32.500 -0.053 0.000 0.795 323 K HN 0.468 nan 8.250 nan 0.000 0.491 324 G N 1.803 110.505 108.800 -0.163 0.000 2.159 324 G HA2 -0.287 3.673 3.960 0.001 0.000 0.256 324 G HA3 -0.287 3.673 3.960 0.001 0.000 0.256 324 G C -0.295 174.544 174.900 -0.101 0.000 0.977 324 G CA 0.072 45.069 45.100 -0.173 0.000 0.652 324 G HN 0.412 nan 8.290 nan 0.000 0.531 325 E N 0.355 120.517 120.200 -0.063 0.000 2.374 325 E HA 0.364 4.714 4.350 0.001 0.000 0.260 325 E C 0.549 177.163 176.600 0.022 0.000 1.101 325 E CA -0.417 55.975 56.400 -0.014 0.000 0.907 325 E CB 0.771 30.470 29.700 -0.003 0.000 1.014 325 E HN 0.461 nan 8.360 nan 0.000 0.427 326 E N 0.959 121.187 120.200 0.047 0.000 2.414 326 E HA -0.024 4.327 4.350 0.001 0.000 0.263 326 E C -0.799 175.876 176.600 0.126 0.000 1.000 326 E CA 0.335 56.788 56.400 0.090 0.000 0.914 326 E CB 0.773 30.530 29.700 0.095 0.000 0.948 326 E HN 0.302 nan 8.360 nan 0.000 0.444 327 T N 1.805 116.464 114.554 0.175 0.000 2.907 327 T HA 0.381 4.731 4.350 0.001 0.000 0.292 327 T C -1.018 173.809 174.700 0.211 0.000 1.043 327 T CA -0.614 61.616 62.100 0.216 0.000 1.003 327 T CB 1.536 70.581 68.868 0.295 0.000 1.084 327 T HN 0.237 nan 8.240 nan 0.000 0.483 328 S N 2.825 118.645 115.700 0.200 0.000 2.440 328 S HA 0.429 4.899 4.470 0.001 0.000 0.142 328 S C -0.695 173.937 174.600 0.054 0.000 1.578 328 S CA -0.494 57.764 58.200 0.096 0.000 1.260 328 S CB 0.011 63.164 63.200 -0.078 0.000 1.407 328 S HN 0.818 nan 8.310 nan 0.000 0.392 329 T N 3.064 117.654 114.554 0.060 0.000 2.867 329 T HA 0.385 4.736 4.350 0.001 0.000 0.282 329 T C 0.040 174.705 174.700 -0.058 0.000 1.000 329 T CA -0.593 61.465 62.100 -0.071 0.000 1.042 329 T CB 0.971 69.772 68.868 -0.112 0.000 0.973 329 T HN 0.485 nan 8.240 nan 0.000 0.465 330 N N 1.247 119.898 118.700 -0.082 0.000 2.518 330 N HA 0.105 4.845 4.740 0.001 0.000 0.266 330 N C 0.741 176.256 175.510 0.007 0.000 1.196 330 N CA -0.192 52.775 53.050 -0.139 0.000 0.947 330 N CB 0.820 39.195 38.487 -0.187 0.000 1.098 330 N HN 0.659 nan 8.380 nan 0.000 0.450 331 S N 2.004 117.714 115.700 0.017 0.000 2.666 331 S HA 0.235 4.705 4.470 0.001 0.000 0.239 331 S C 1.765 176.494 174.600 0.215 0.000 1.031 331 S CA -0.477 57.828 58.200 0.174 0.000 1.015 331 S CB -0.254 63.096 63.200 0.249 0.000 0.981 331 S HN 0.564 nan 8.310 nan 0.000 0.547 332 I N 2.225 122.871 120.570 0.127 0.000 2.163 332 I HA -0.197 3.973 4.170 0.001 0.000 0.243 332 I C 3.019 179.242 176.117 0.178 0.000 1.085 332 I CA 1.536 62.938 61.300 0.170 0.000 1.347 332 I CB -0.592 37.405 38.000 -0.006 0.000 1.044 332 I HN 0.485 nan 8.210 nan 0.000 0.408 333 A N 0.123 122.993 122.820 0.084 0.000 1.902 333 A HA -0.199 4.121 4.320 0.001 0.000 0.217 333 A C 2.481 180.226 177.584 0.268 0.000 1.181 333 A CA 2.249 54.357 52.037 0.119 0.000 0.623 333 A CB -0.688 18.370 19.000 0.097 0.000 0.818 333 A HN 0.401 nan 8.150 nan 0.000 0.443 334 S N -0.362 115.527 115.700 0.315 0.000 2.383 334 S HA -0.041 4.429 4.470 0.001 0.000 0.227 334 S C 1.771 176.625 174.600 0.425 0.000 1.026 334 S CA 1.232 59.691 58.200 0.433 0.000 0.981 334 S CB -0.425 63.063 63.200 0.480 0.000 0.818 334 S HN 0.543 nan 8.310 nan 0.000 0.472 335 I N 0.283 121.067 120.570 0.357 0.000 2.202 335 I HA -0.162 4.009 4.170 0.001 0.000 0.242 335 I C 1.784 178.075 176.117 0.290 0.000 1.091 335 I CA 1.268 62.741 61.300 0.287 0.000 1.368 335 I CB -0.301 37.851 38.000 0.253 0.000 1.058 335 I HN 0.206 nan 8.210 nan 0.000 0.410 336 F N 0.953 120.978 119.950 0.124 0.000 2.293 336 F HA -0.125 4.402 4.527 0.001 0.000 0.300 336 F C 2.528 178.392 175.800 0.106 0.000 1.086 336 F CA 1.031 59.083 58.000 0.086 0.000 1.375 336 F CB -0.818 38.212 39.000 0.050 0.000 1.045 336 F HN -0.002 nan 8.300 nan 0.000 0.516 337 A N -0.793 122.209 122.820 0.304 0.000 1.902 337 A HA -0.215 4.105 4.320 0.001 0.000 0.217 337 A C 2.058 179.702 177.584 0.100 0.000 1.181 337 A CA 1.581 53.734 52.037 0.193 0.000 0.623 337 A CB -1.361 17.785 19.000 0.244 0.000 0.818 337 A HN 0.504 nan 8.150 nan 0.000 0.443 338 W N 0.912 122.231 121.300 0.033 0.000 2.378 338 W HA -0.181 4.479 4.660 0.001 0.000 0.313 338 W C 3.113 179.598 176.519 -0.056 0.000 1.197 338 W CA 2.304 59.620 57.345 -0.048 0.000 1.304 338 W CB -0.499 28.864 29.460 -0.162 0.000 1.148 338 W HN 0.476 nan 8.180 nan 0.000 0.494 339 S N 0.430 116.200 115.700 0.117 0.000 2.359 339 S HA -0.211 4.259 4.470 0.001 0.000 0.224 339 S C 1.951 176.514 174.600 -0.060 0.000 1.035 339 S CA 1.126 59.282 58.200 -0.073 0.000 1.018 339 S CB -0.605 62.382 63.200 -0.354 0.000 0.876 339 S HN 0.107 nan 8.310 nan 0.000 0.448 340 R N 1.585 122.063 120.500 -0.037 0.000 2.096 340 R HA 0.061 4.401 4.340 0.001 0.000 0.235 340 R C 2.651 178.939 176.300 -0.021 0.000 1.127 340 R CA 1.375 57.464 56.100 -0.018 0.000 0.968 340 R CB -1.797 28.533 30.300 0.050 0.000 0.861 340 R HN 0.634 nan 8.270 nan 0.000 0.440 341 G N 0.771 109.579 108.800 0.014 0.000 2.394 341 G HA2 -0.159 3.801 3.960 0.001 0.000 0.215 341 G HA3 -0.159 3.801 3.960 0.001 0.000 0.215 341 G C 1.613 176.520 174.900 0.013 0.000 1.165 341 G CA 0.140 45.245 45.100 0.008 0.000 0.784 341 G HN 0.193 nan 8.290 nan 0.000 0.535 342 L N -0.102 121.157 121.223 0.060 0.000 2.083 342 L HA 0.024 4.365 4.340 0.001 0.000 0.209 342 L C 2.863 179.741 176.870 0.013 0.000 1.083 342 L CA 0.370 55.257 54.840 0.079 0.000 0.752 342 L CB -0.362 41.789 42.059 0.154 0.000 0.899 342 L HN 0.178 nan 8.230 nan 0.000 0.433 343 L N -0.452 120.751 121.223 -0.033 0.000 2.017 343 L HA -0.210 4.130 4.340 0.001 0.000 0.208 343 L C 2.796 179.591 176.870 -0.126 0.000 1.073 343 L CA 1.150 55.945 54.840 -0.074 0.000 0.745 343 L CB -0.410 41.592 42.059 -0.096 0.000 0.894 343 L HN 0.197 nan 8.230 nan 0.000 0.432 344 K N -0.169 120.110 120.400 -0.201 0.000 2.026 344 K HA -0.209 4.111 4.320 0.001 0.000 0.208 344 K C 2.144 178.629 176.600 -0.192 0.000 1.048 344 K CA 1.233 57.290 56.287 -0.383 0.000 0.929 344 K CB -0.433 31.678 32.500 -0.648 0.000 0.713 344 K HN 0.076 nan 8.250 nan 0.000 0.439 345 R N 0.674 121.130 120.500 -0.073 0.000 2.083 345 R HA -0.092 4.248 4.340 0.001 0.000 0.237 345 R C 2.288 178.591 176.300 0.004 0.000 1.137 345 R CA 2.054 58.158 56.100 0.006 0.000 0.951 345 R CB -1.158 29.168 30.300 0.043 0.000 0.851 345 R HN 0.317 nan 8.270 nan 0.000 0.434 346 G N -0.104 108.691 108.800 -0.007 0.000 2.418 346 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 346 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 346 G C 1.220 176.113 174.900 -0.013 0.000 1.158 346 G CA 0.913 46.011 45.100 -0.002 0.000 0.771 346 G HN 0.481 nan 8.290 nan 0.000 0.545 347 E N -0.021 120.155 120.200 -0.040 0.000 2.072 347 E HA -0.015 4.336 4.350 0.001 0.000 0.191 347 E C 2.572 179.170 176.600 -0.003 0.000 0.985 347 E CA 0.507 56.887 56.400 -0.034 0.000 0.801 347 E CB -0.181 29.474 29.700 -0.074 0.000 0.750 347 E HN 0.376 nan 8.360 nan 0.000 0.452 348 L N 1.054 122.281 121.223 0.007 0.000 2.093 348 L HA -0.178 4.162 4.340 0.001 0.000 0.208 348 L C 1.451 178.351 176.870 0.050 0.000 1.085 348 L CA 0.873 55.746 54.840 0.056 0.000 0.755 348 L CB -0.156 41.963 42.059 0.099 0.000 0.904 348 L HN 0.074 nan 8.230 nan 0.000 0.435 349 D N -0.806 119.617 120.400 0.038 0.000 2.349 349 D HA -0.046 4.595 4.640 0.001 0.000 0.215 349 D C 0.371 176.685 176.300 0.024 0.000 1.016 349 D CA 0.196 54.217 54.000 0.036 0.000 0.870 349 D CB -0.268 40.554 40.800 0.036 0.000 0.917 349 D HN 0.191 nan 8.370 nan 0.000 0.524 350 N N 0.493 119.203 118.700 0.017 0.000 2.708 350 N HA -0.168 4.572 4.740 0.001 0.000 0.255 350 N C -1.348 174.166 175.510 0.007 0.000 1.046 350 N CA 0.612 53.668 53.050 0.010 0.000 0.715 350 N CB -1.470 37.024 38.487 0.012 0.000 0.895 350 N HN -0.108 nan 8.380 nan 0.000 0.545 351 T N 1.575 116.132 114.554 0.005 0.000 3.155 351 T HA 0.280 4.630 4.350 0.001 0.000 0.384 351 T C -1.385 173.315 174.700 0.001 0.000 1.351 351 T CA -0.830 61.272 62.100 0.003 0.000 1.198 351 T CB 1.611 70.483 68.868 0.007 0.000 1.106 351 T HN 0.163 nan 8.240 nan 0.000 0.564 352 P HA -0.164 nan 4.420 nan 0.000 0.217 352 P C 1.553 178.853 177.300 -0.001 0.000 1.148 352 P CA 0.870 63.967 63.100 -0.005 0.000 0.828 352 P CB 0.233 31.929 31.700 -0.008 0.000 0.783 353 A N 0.202 123.021 122.820 -0.001 0.000 1.933 353 A HA -0.137 4.183 4.320 0.001 0.000 0.218 353 A C 2.426 180.031 177.584 0.035 0.000 1.175 353 A CA 1.132 53.171 52.037 0.003 0.000 0.628 353 A CB -1.560 17.429 19.000 -0.019 0.000 0.814 353 A HN 0.168 nan 8.150 nan 0.000 0.444 354 L N -0.560 120.683 121.223 0.033 0.000 2.056 354 L HA -0.217 4.124 4.340 0.001 0.000 0.207 354 L C 2.562 179.485 176.870 0.090 0.000 1.078 354 L CA 1.744 56.627 54.840 0.073 0.000 0.749 354 L CB -0.418 41.668 42.059 0.046 0.000 0.901 354 L HN 0.541 nan 8.230 nan 0.000 0.433 355 C N -0.089 119.229 119.300 0.031 0.000 2.429 355 C HA -0.154 4.306 4.460 0.001 0.000 0.277 355 C C 2.675 177.654 174.990 -0.018 0.000 1.262 355 C CA 0.606 59.621 59.018 -0.005 0.000 1.733 355 C CB -0.803 26.923 27.740 -0.023 0.000 2.010 355 C HN 0.458 nan 8.230 nan 0.000 0.483 356 K N 0.251 120.652 120.400 0.001 0.000 2.026 356 K HA -0.181 4.139 4.320 0.001 0.000 0.208 356 K C 1.873 178.456 176.600 -0.028 0.000 1.048 356 K CA 1.600 57.877 56.287 -0.017 0.000 0.929 356 K CB -0.521 31.979 32.500 -0.000 0.000 0.713 356 K HN 0.520 nan 8.250 nan 0.000 0.439 357 F N 2.040 121.929 119.950 -0.101 0.000 2.095 357 F HA -0.221 4.306 4.527 0.001 0.000 0.298 357 F C 2.270 177.978 175.800 -0.153 0.000 1.104 357 F CA 1.438 59.357 58.000 -0.135 0.000 1.232 357 F CB -0.520 38.407 39.000 -0.121 0.000 0.987 357 F HN -0.005 nan 8.300 nan 0.000 0.475 358 A N 0.605 123.292 122.820 -0.222 0.000 1.908 358 A HA -0.244 4.076 4.320 0.001 0.000 0.218 358 A C 2.134 179.489 177.584 -0.382 0.000 1.181 358 A CA 2.011 53.856 52.037 -0.320 0.000 0.627 358 A CB -0.999 17.929 19.000 -0.120 0.000 0.818 358 A HN 0.557 nan 8.150 nan 0.000 0.445 359 N N 0.352 118.891 118.700 -0.269 0.000 2.142 359 N HA -0.131 4.610 4.740 0.001 0.000 0.186 359 N C 1.837 177.185 175.510 -0.269 0.000 1.023 359 N CA 1.784 54.693 53.050 -0.236 0.000 0.852 359 N CB -0.531 37.869 38.487 -0.145 0.000 0.998 359 N HN 0.802 nan 8.380 nan 0.000 0.424 360 I N -1.503 118.883 120.570 -0.306 0.000 2.394 360 I HA -0.112 4.058 4.170 0.001 0.000 0.251 360 I C 2.267 178.151 176.117 -0.388 0.000 1.136 360 I CA 0.897 62.022 61.300 -0.292 0.000 1.425 360 I CB -0.412 37.432 38.000 -0.259 0.000 1.079 360 I HN -0.018 nan 8.210 nan 0.000 0.425 361 L N 1.203 122.064 121.223 -0.604 0.000 2.012 361 L HA -0.213 4.127 4.340 0.001 0.000 0.210 361 L C 2.717 179.344 176.870 -0.405 0.000 1.073 361 L CA 1.966 56.443 54.840 -0.605 0.000 0.748 361 L CB -0.306 41.278 42.059 -0.793 0.000 0.891 361 L HN 0.355 nan 8.230 nan 0.000 0.431 362 E N -0.710 119.218 120.200 -0.455 0.000 2.077 362 E HA -0.195 4.156 4.350 0.001 0.000 0.193 362 E C 2.177 178.707 176.600 -0.116 0.000 0.989 362 E CA 1.521 57.651 56.400 -0.450 0.000 0.800 362 E CB -0.005 29.319 29.700 -0.627 0.000 0.746 362 E HN 0.465 nan 8.360 nan 0.000 0.452 363 S N 0.792 116.414 115.700 -0.129 0.000 2.356 363 S HA -0.193 4.277 4.470 0.001 0.000 0.223 363 S C 2.162 176.735 174.600 -0.045 0.000 1.032 363 S CA 1.068 59.234 58.200 -0.056 0.000 1.005 363 S CB -0.272 62.881 63.200 -0.079 0.000 0.867 363 S HN 0.396 nan 8.310 nan 0.000 0.449 364 A N 1.293 124.052 122.820 -0.101 0.000 1.908 364 A HA -0.140 4.180 4.320 0.001 0.000 0.218 364 A C 2.335 179.883 177.584 -0.059 0.000 1.181 364 A CA 2.149 54.129 52.037 -0.095 0.000 0.627 364 A CB -1.383 17.526 19.000 -0.151 0.000 0.818 364 A HN 0.491 nan 8.150 nan 0.000 0.445 365 T N 0.508 115.046 114.554 -0.027 0.000 2.708 365 T HA -0.081 4.270 4.350 0.001 0.000 0.266 365 T C 1.817 176.622 174.700 0.175 0.000 1.037 365 T CA 1.526 63.675 62.100 0.080 0.000 1.146 365 T CB -0.359 68.635 68.868 0.210 0.000 0.865 365 T HN 0.380 nan 8.240 nan 0.000 0.435 366 L N 1.020 122.352 121.223 0.181 0.000 2.109 366 L HA -0.037 4.303 4.340 0.001 0.000 0.207 366 L C 2.500 179.431 176.870 0.103 0.000 1.086 366 L CA 0.901 55.835 54.840 0.157 0.000 0.760 366 L CB -0.678 41.472 42.059 0.151 0.000 0.910 366 L HN 0.213 nan 8.230 nan 0.000 0.437 367 N N -0.256 118.481 118.700 0.063 0.000 2.223 367 N HA -0.134 4.606 4.740 0.001 0.000 0.185 367 N C 1.789 177.325 175.510 0.044 0.000 1.016 367 N CA 1.512 54.586 53.050 0.040 0.000 0.863 367 N CB -0.405 38.089 38.487 0.012 0.000 0.983 367 N HN 0.256 nan 8.380 nan 0.000 0.429 368 T N 0.575 115.151 114.554 0.037 0.000 2.803 368 T HA -0.048 4.303 4.350 0.001 0.000 0.269 368 T C 2.035 176.809 174.700 0.124 0.000 1.052 368 T CA 0.801 62.914 62.100 0.022 0.000 1.136 368 T CB 0.043 68.839 68.868 -0.120 0.000 0.864 368 T HN 0.013 nan 8.240 nan 0.000 0.467 369 V N 0.405 120.425 119.914 0.177 0.000 2.403 369 V HA -0.023 4.097 4.120 0.001 0.000 0.239 369 V C 2.471 178.626 176.094 0.102 0.000 1.041 369 V CA 1.054 63.460 62.300 0.178 0.000 1.051 369 V CB -0.596 31.329 31.823 0.170 0.000 0.704 369 V HN 0.231 nan 8.190 nan 0.000 0.472 370 Q N 0.528 120.377 119.800 0.081 0.000 2.045 370 Q HA -0.254 4.086 4.340 0.001 0.000 0.206 370 Q C 2.162 178.191 176.000 0.047 0.000 0.991 370 Q CA 2.329 58.166 55.803 0.057 0.000 0.851 370 Q CB -0.249 28.518 28.738 0.049 0.000 0.911 370 Q HN 0.704 nan 8.270 nan 0.000 0.418 371 Q N -0.991 118.835 119.800 0.044 0.000 2.200 371 Q HA -0.011 4.329 4.340 0.001 0.000 0.197 371 Q C 1.192 177.213 176.000 0.036 0.000 0.953 371 Q CA 1.050 56.873 55.803 0.033 0.000 0.851 371 Q CB 0.345 29.097 28.738 0.024 0.000 0.938 371 Q HN 0.421 nan 8.270 nan 0.000 0.488 372 D N -0.277 120.147 120.400 0.041 0.000 2.349 372 D HA 0.048 4.688 4.640 0.001 0.000 0.224 372 D C 0.844 177.180 176.300 0.059 0.000 1.029 372 D CA 0.837 54.862 54.000 0.042 0.000 0.879 372 D CB 0.251 41.069 40.800 0.031 0.000 0.906 372 D HN 0.417 nan 8.370 nan 0.000 0.528 373 G N 1.583 110.426 108.800 0.072 0.000 2.233 373 G HA2 -0.320 3.640 3.960 0.001 0.000 0.270 373 G HA3 -0.320 3.640 3.960 0.001 0.000 0.270 373 G C 0.309 175.276 174.900 0.113 0.000 1.011 373 G CA 0.005 45.154 45.100 0.082 0.000 0.762 373 G HN 0.406 nan 8.290 nan 0.000 0.511 374 I N 1.049 121.707 120.570 0.147 0.000 2.301 374 I HA 0.567 4.737 4.170 0.001 0.000 0.292 374 I C 0.778 177.105 176.117 0.349 0.000 1.046 374 I CA -0.219 61.206 61.300 0.209 0.000 1.282 374 I CB 0.650 38.749 38.000 0.165 0.000 1.409 374 I HN 0.385 nan 8.210 nan 0.000 0.484 375 M N 3.997 123.761 119.600 0.274 0.000 2.721 375 M HA 0.570 5.050 4.480 0.001 0.000 0.271 375 M C -0.625 175.716 176.300 0.068 0.000 1.259 375 M CA -0.809 54.570 55.300 0.131 0.000 0.835 375 M CB 2.179 34.807 32.600 0.047 0.000 1.689 375 M HN 0.354 nan 8.290 nan 0.000 0.470 376 T N -1.847 112.607 114.554 -0.167 0.000 2.874 376 T HA 0.318 4.668 4.350 0.001 0.000 0.281 376 T C 0.822 175.396 174.700 -0.211 0.000 0.994 376 T CA -0.558 61.452 62.100 -0.149 0.000 1.015 376 T CB 1.840 70.560 68.868 -0.247 0.000 1.028 376 T HN 0.945 nan 8.240 nan 0.000 0.523 377 K N 0.973 121.059 120.400 -0.523 0.000 2.049 377 K HA -0.311 4.009 4.320 0.001 0.000 0.219 377 K C 1.970 178.412 176.600 -0.263 0.000 1.056 377 K CA 2.610 58.451 56.287 -0.743 0.000 0.946 377 K CB -0.576 31.410 32.500 -0.856 0.000 0.723 377 K HN 0.876 nan 8.250 nan 0.000 0.453 378 D N 0.643 120.938 120.400 -0.175 0.000 2.116 378 D HA -0.245 4.395 4.640 0.001 0.000 0.193 378 D C 2.142 178.396 176.300 -0.077 0.000 0.998 378 D CA 1.555 55.499 54.000 -0.092 0.000 0.836 378 D CB -0.621 40.135 40.800 -0.074 0.000 0.951 378 D HN 0.387 nan 8.370 nan 0.000 0.449 379 L N 0.603 121.768 121.223 -0.097 0.000 2.056 379 L HA -0.070 4.271 4.340 0.001 0.000 0.207 379 L C 3.033 179.895 176.870 -0.014 0.000 1.078 379 L CA 1.098 55.900 54.840 -0.065 0.000 0.749 379 L CB -0.574 41.432 42.059 -0.088 0.000 0.901 379 L HN 0.082 nan 8.230 nan 0.000 0.433 380 A N 0.466 123.294 122.820 0.014 0.000 1.883 380 A HA -0.186 4.135 4.320 0.001 0.000 0.217 380 A C 2.234 179.855 177.584 0.063 0.000 1.186 380 A CA 1.486 53.570 52.037 0.078 0.000 0.624 380 A CB -0.751 18.367 19.000 0.198 0.000 0.822 380 A HN 0.370 nan 8.150 nan 0.000 0.444 381 L N -0.900 120.348 121.223 0.042 0.000 2.131 381 L HA -0.189 4.151 4.340 0.001 0.000 0.210 381 L C 3.026 179.906 176.870 0.018 0.000 1.092 381 L CA 0.947 55.808 54.840 0.035 0.000 0.759 381 L CB -0.613 41.458 42.059 0.020 0.000 0.903 381 L HN 0.456 nan 8.230 nan 0.000 0.435 382 A N -0.957 121.865 122.820 0.004 0.000 1.969 382 A HA -0.187 4.133 4.320 0.001 0.000 0.218 382 A C 2.111 179.698 177.584 0.004 0.000 1.169 382 A CA 1.477 53.513 52.037 -0.002 0.000 0.635 382 A CB -0.886 18.106 19.000 -0.013 0.000 0.810 382 A HN 0.563 nan 8.150 nan 0.000 0.445 383 C N -0.674 118.635 119.300 0.014 0.000 2.613 383 C HA 0.439 4.899 4.460 0.001 0.000 0.273 383 C C 1.880 176.882 174.990 0.021 0.000 1.304 383 C CA 0.035 59.063 59.018 0.018 0.000 1.702 383 C CB -1.447 26.310 27.740 0.027 0.000 1.792 383 C HN 1.028 nan 8.230 nan 0.000 0.588 384 G N 1.945 110.757 108.800 0.021 0.000 2.179 384 G HA2 -0.269 3.691 3.960 0.001 0.000 0.257 384 G HA3 -0.269 3.691 3.960 0.001 0.000 0.257 384 G C -0.361 174.558 174.900 0.031 0.000 1.010 384 G CA 0.030 45.143 45.100 0.021 0.000 0.736 384 G HN 0.746 nan 8.290 nan 0.000 0.513 385 N N 0.115 118.842 118.700 0.046 0.000 2.501 385 N HA 0.444 5.184 4.740 0.001 0.000 0.245 385 N C 0.246 175.805 175.510 0.082 0.000 0.974 385 N CA -0.690 52.394 53.050 0.056 0.000 0.941 385 N CB 0.652 39.176 38.487 0.062 0.000 1.122 385 N HN 0.163 nan 8.380 nan 0.000 0.507 386 N N 0.790 119.529 118.700 0.066 0.000 2.236 386 N HA -0.052 4.689 4.740 0.001 0.000 0.196 386 N C -0.370 175.181 175.510 0.069 0.000 1.114 386 N CA 0.011 53.111 53.050 0.083 0.000 0.859 386 N CB 0.373 38.895 38.487 0.059 0.000 0.982 386 N HN 0.638 nan 8.380 nan 0.000 0.493 387 E N 0.677 120.897 120.200 0.033 0.000 2.343 387 E HA 0.110 4.460 4.350 0.001 0.000 0.269 387 E C 0.632 177.173 176.600 -0.099 0.000 1.047 387 E CA -0.470 55.920 56.400 -0.017 0.000 0.874 387 E CB 1.542 31.227 29.700 -0.024 0.000 1.033 387 E HN -0.111 nan 8.360 nan 0.000 0.409 388 R N 2.157 122.563 120.500 -0.158 0.000 2.096 388 R HA -0.169 4.171 4.340 0.001 0.000 0.240 388 R C 2.060 178.060 176.300 -0.501 0.000 1.139 388 R CA 2.239 58.111 56.100 -0.379 0.000 0.952 388 R CB -1.134 29.035 30.300 -0.218 0.000 0.854 388 R HN 0.768 nan 8.270 nan 0.000 0.436 389 S N -0.068 115.484 115.700 -0.246 0.000 2.465 389 S HA -0.079 4.391 4.470 0.001 0.000 0.241 389 S C 2.034 176.550 174.600 -0.141 0.000 1.000 389 S CA 1.043 59.139 58.200 -0.172 0.000 0.964 389 S CB -0.316 62.833 63.200 -0.085 0.000 0.763 389 S HN 0.404 nan 8.310 nan 0.000 0.512 390 A N 0.616 123.357 122.820 -0.132 0.000 2.125 390 A HA 0.240 4.561 4.320 0.001 0.000 0.219 390 A C 0.778 178.416 177.584 0.089 0.000 1.156 390 A CA 0.797 52.831 52.037 -0.004 0.000 0.671 390 A CB -0.652 18.382 19.000 0.056 0.000 0.794 390 A HN 0.931 nan 8.150 nan 0.000 0.459 391 Y N -3.392 116.935 120.300 0.045 0.000 2.638 391 Y HA 0.647 5.197 4.550 0.001 0.000 0.339 391 Y C -0.473 175.469 175.900 0.071 0.000 1.084 391 Y CA -1.706 56.428 58.100 0.056 0.000 1.068 391 Y CB 0.672 39.159 38.460 0.045 0.000 1.294 391 Y HN 0.282 nan 8.280 nan 0.000 0.480 392 V N -1.779 118.378 119.914 0.406 0.000 3.204 392 V HA 0.742 4.862 4.120 0.001 0.000 0.316 392 V C 0.056 176.367 176.094 0.362 0.000 1.160 392 V CA -0.441 62.041 62.300 0.303 0.000 1.044 392 V CB 1.227 33.194 31.823 0.241 0.000 1.136 392 V HN 1.102 nan 8.190 nan 0.000 0.455 393 T N -0.242 114.472 114.554 0.266 0.000 2.816 393 T HA 0.256 4.606 4.350 0.001 0.000 0.282 393 T C 1.301 176.140 174.700 0.231 0.000 0.993 393 T CA 0.681 62.925 62.100 0.240 0.000 0.994 393 T CB 0.946 69.930 68.868 0.194 0.000 1.025 393 T HN 1.002 nan 8.240 nan 0.000 0.529 394 T N 2.651 117.331 114.554 0.209 0.000 2.635 394 T HA -0.134 4.216 4.350 0.001 0.000 0.267 394 T C 1.733 176.573 174.700 0.234 0.000 1.040 394 T CA 1.967 64.192 62.100 0.208 0.000 1.156 394 T CB -0.373 68.610 68.868 0.192 0.000 0.863 394 T HN 0.663 nan 8.240 nan 0.000 0.430 395 E N 1.134 121.455 120.200 0.202 0.000 2.072 395 E HA -0.078 4.273 4.350 0.001 0.000 0.191 395 E C 2.283 178.971 176.600 0.148 0.000 0.985 395 E CA 0.989 57.489 56.400 0.166 0.000 0.801 395 E CB -0.250 29.539 29.700 0.149 0.000 0.750 395 E HN 0.587 nan 8.360 nan 0.000 0.452 396 E N -0.251 120.045 120.200 0.161 0.000 2.085 396 E HA -0.191 4.160 4.350 0.001 0.000 0.194 396 E C 1.748 178.433 176.600 0.141 0.000 0.994 396 E CA 0.935 57.416 56.400 0.136 0.000 0.801 396 E CB -0.221 29.567 29.700 0.147 0.000 0.743 396 E HN 0.200 nan 8.360 nan 0.000 0.453 397 F N 1.306 121.304 119.950 0.081 0.000 2.069 397 F HA -0.198 4.329 4.527 0.001 0.000 0.298 397 F C 1.906 177.740 175.800 0.057 0.000 1.113 397 F CA 1.399 59.441 58.000 0.070 0.000 1.214 397 F CB -0.262 38.783 39.000 0.074 0.000 0.978 397 F HN -0.077 nan 8.300 nan 0.000 0.474 398 L N -0.080 121.179 121.223 0.060 0.000 2.079 398 L HA -0.252 4.088 4.340 0.001 0.000 0.210 398 L C 2.227 179.043 176.870 -0.090 0.000 1.081 398 L CA 1.498 56.316 54.840 -0.036 0.000 0.752 398 L CB -0.839 41.270 42.059 0.084 0.000 0.896 398 L HN 0.144 nan 8.230 nan 0.000 0.433 399 D N 0.043 120.421 120.400 -0.036 0.000 2.117 399 D HA -0.149 4.491 4.640 0.001 0.000 0.198 399 D C 2.240 178.494 176.300 -0.077 0.000 0.982 399 D CA 1.510 55.492 54.000 -0.031 0.000 0.828 399 D CB 0.048 40.852 40.800 0.008 0.000 0.967 399 D HN 0.330 nan 8.370 nan 0.000 0.464 400 A N 0.784 123.529 122.820 -0.126 0.000 1.902 400 A HA -0.145 4.176 4.320 0.001 0.000 0.217 400 A C 2.573 180.030 177.584 -0.212 0.000 1.181 400 A CA 1.242 53.187 52.037 -0.153 0.000 0.623 400 A CB -0.766 18.131 19.000 -0.171 0.000 0.818 400 A HN 0.140 nan 8.150 nan 0.000 0.443 401 V N 0.185 119.892 119.914 -0.346 0.000 2.295 401 V HA -0.283 3.837 4.120 0.001 0.000 0.246 401 V C 2.568 178.564 176.094 -0.163 0.000 1.049 401 V CA 2.353 64.472 62.300 -0.301 0.000 1.024 401 V CB -0.747 30.853 31.823 -0.372 0.000 0.648 401 V HN 0.834 nan 8.190 nan 0.000 0.447 402 E N 0.594 120.725 120.200 -0.115 0.000 2.058 402 E HA -0.323 4.027 4.350 0.001 0.000 0.194 402 E C 2.301 178.895 176.600 -0.011 0.000 0.997 402 E CA 1.962 58.341 56.400 -0.035 0.000 0.801 402 E CB -0.192 29.509 29.700 0.002 0.000 0.746 402 E HN 0.580 nan 8.360 nan 0.000 0.450 403 K N 0.571 120.953 120.400 -0.029 0.000 2.026 403 K HA -0.208 4.112 4.320 0.001 0.000 0.208 403 K C 2.464 179.053 176.600 -0.019 0.000 1.048 403 K CA 1.599 57.879 56.287 -0.011 0.000 0.929 403 K CB -0.153 32.335 32.500 -0.020 0.000 0.713 403 K HN 0.009 nan 8.250 nan 0.000 0.439 404 R N 0.724 121.192 120.500 -0.053 0.000 2.148 404 R HA -0.049 4.291 4.340 0.001 0.000 0.227 404 R C 2.359 178.620 176.300 -0.064 0.000 1.103 404 R CA 0.815 56.882 56.100 -0.055 0.000 0.983 404 R CB -0.161 30.094 30.300 -0.076 0.000 0.874 404 R HN 0.312 nan 8.270 nan 0.000 0.451 405 L N 0.641 121.814 121.223 -0.084 0.000 2.017 405 L HA -0.220 4.120 4.340 0.001 0.000 0.208 405 L C 2.073 178.911 176.870 -0.052 0.000 1.073 405 L CA 1.646 56.409 54.840 -0.128 0.000 0.745 405 L CB -0.183 41.764 42.059 -0.186 0.000 0.894 405 L HN 0.373 nan 8.230 nan 0.000 0.432 406 Q N -0.589 119.234 119.800 0.040 0.000 2.079 406 Q HA -0.197 4.143 4.340 0.001 0.000 0.200 406 Q C 2.175 178.218 176.000 0.071 0.000 0.974 406 Q CA 1.208 57.082 55.803 0.120 0.000 0.840 406 Q CB 0.062 28.883 28.738 0.138 0.000 0.898 406 Q HN 0.380 nan 8.270 nan 0.000 0.430 407 K N 1.197 121.616 120.400 0.031 0.000 1.985 407 K HA -0.143 4.177 4.320 0.001 0.000 0.210 407 K C 1.721 178.328 176.600 0.012 0.000 1.047 407 K CA 1.286 57.585 56.287 0.020 0.000 0.932 407 K CB -0.310 32.191 32.500 0.003 0.000 0.716 407 K HN 0.308 nan 8.250 nan 0.000 0.439 408 E N 0.507 120.699 120.200 -0.014 0.000 2.515 408 E HA -0.062 4.288 4.350 0.001 0.000 0.201 408 E C 1.674 178.259 176.600 -0.025 0.000 1.071 408 E CA 0.104 56.486 56.400 -0.029 0.000 0.880 408 E CB -0.068 29.596 29.700 -0.060 0.000 0.828 408 E HN 0.251 nan 8.360 nan 0.000 0.540 409 I N 0.071 120.642 120.570 0.002 0.000 3.783 409 I HA -0.079 4.092 4.170 0.001 0.000 0.310 409 I C 1.554 177.706 176.117 0.059 0.000 1.274 409 I CA 0.451 61.767 61.300 0.027 0.000 1.294 409 I CB 0.286 38.326 38.000 0.066 0.000 1.051 409 I HN -0.083 nan 8.210 nan 0.000 0.435 410 K N -0.258 120.181 120.400 0.066 0.000 2.276 410 K HA 0.118 4.438 4.320 0.001 0.000 0.198 410 K C 1.260 177.889 176.600 0.048 0.000 1.052 410 K CA 0.031 56.366 56.287 0.080 0.000 0.984 410 K CB 0.320 32.874 32.500 0.089 0.000 0.836 410 K HN 0.131 nan 8.250 nan 0.000 0.490 411 S N 0.000 115.717 115.700 0.029 0.000 2.498 411 S HA 0.000 4.470 4.470 0.001 0.000 0.327 411 S CA 0.000 58.209 58.200 0.016 0.000 1.107 411 S CB 0.000 63.203 63.200 0.005 0.000 0.593 411 S HN 0.000 nan 8.310 nan 0.000 0.517