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 1hx0_1_A DATA FIRST_RESID 2 DATA SEQUENCE YAPQTQSGRT SIVHLFEWRW VDIALEcERY LGPKGFGGVQ VSPPNENIVV DATA SEQUENCE TNPSRPWWER YQPVSYKLCT RSGNENEFRD MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGSGAAAGT GTTCGSYCNP GNREFPAVPY SAWDFNDGKC KTASGGIESY DATA SEQUENCE NDPYQVRDCQ LVGLLDLALE KDYVRSMIAD YLNKLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAVL DKLHNLNTNW FPAGSRPFIF QEVIDLGGEA IKSSEYFGNG DATA SEQUENCE RVTEFKYGAK LGTVVRKWSG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGSS ILTFWDARLY KIAVGFMLAH PYGFTRVMSS YRWARNFVNG DATA SEQUENCE EDVNDWIGPP NNNGVIKEVT INADTTcGND WVcEHRWREI RNMVWFRNVV DATA SEQUENCE DGQPFANWWD NGSNQVAFGR GNRGFIVFNN DDWQLSSTLQ TGLPGGTYCD DATA SEQUENCE VISGDKVGNS CTGIKVYVSS DGTAQFSISN SAEDPFIAIH AESKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.961 175.900 0.101 0.000 1.272 2 Y CA 0.000 58.200 58.100 0.166 0.000 1.940 2 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 3 A N 3.540 126.430 122.820 0.116 0.000 2.409 3 A HA 0.436 4.755 4.320 -0.001 0.000 0.267 3 A C -1.442 175.869 177.584 -0.456 0.000 1.127 3 A CA -0.927 51.033 52.037 -0.130 0.000 0.795 3 A CB 0.141 19.107 19.000 -0.058 0.000 1.061 3 A HN 0.090 nan 8.150 nan 0.000 0.502 4 P HA -0.139 nan 4.420 nan 0.000 0.223 4 P C -0.048 176.945 177.300 -0.512 0.000 1.151 4 P CA 0.732 62.896 63.100 -1.560 0.000 0.787 4 P CB 0.125 30.708 31.700 -1.860 0.000 0.788 5 Q N -1.112 118.551 119.800 -0.229 0.000 2.489 5 Q HA -0.126 4.213 4.340 -0.001 0.000 0.259 5 Q C 0.268 176.361 176.000 0.155 0.000 0.934 5 Q CA 1.352 57.178 55.803 0.037 0.000 1.131 5 Q CB -3.231 25.549 28.738 0.069 0.000 1.472 5 Q HN 0.488 nan 8.270 nan 0.000 0.560 6 T N -2.332 112.250 114.554 0.047 0.000 2.813 6 T HA 0.243 4.592 4.350 -0.001 0.000 0.297 6 T C 0.542 175.266 174.700 0.040 0.000 1.036 6 T CA -0.509 61.642 62.100 0.085 0.000 1.044 6 T CB 1.536 70.455 68.868 0.085 0.000 0.993 6 T HN 0.278 nan 8.240 nan 0.000 0.535 7 Q N 1.587 121.395 119.800 0.012 0.000 2.296 7 Q HA 0.143 4.483 4.340 -0.001 0.000 0.263 7 Q C 0.215 176.199 176.000 -0.027 0.000 1.026 7 Q CA -0.350 55.443 55.803 -0.018 0.000 0.912 7 Q CB 0.378 29.094 28.738 -0.038 0.000 1.198 7 Q HN 0.845 nan 8.270 nan 0.000 0.407 8 S N 3.428 119.112 115.700 -0.027 0.000 3.129 8 S HA -0.002 4.467 4.470 -0.001 0.000 0.371 8 S C 1.109 175.671 174.600 -0.064 0.000 1.196 8 S CA 1.511 59.689 58.200 -0.038 0.000 0.989 8 S CB -0.493 62.687 63.200 -0.033 0.000 0.695 8 S HN 1.195 nan 8.310 nan 0.000 0.499 9 G N 4.738 113.493 108.800 -0.075 0.000 2.213 9 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.236 9 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.236 9 G C 0.028 174.835 174.900 -0.155 0.000 0.991 9 G CA 0.150 45.176 45.100 -0.124 0.000 0.629 9 G HN 0.843 nan 8.290 nan 0.000 0.517 10 R N 0.787 121.225 120.500 -0.103 0.000 2.294 10 R HA 0.549 4.889 4.340 -0.001 0.000 0.319 10 R C 1.036 177.319 176.300 -0.029 0.000 0.984 10 R CA 0.345 56.385 56.100 -0.100 0.000 0.861 10 R CB 0.987 31.259 30.300 -0.047 0.000 1.104 10 R HN 0.323 nan 8.270 nan 0.000 0.451 11 T N -2.628 111.863 114.554 -0.104 0.000 3.091 11 T HA 0.231 4.581 4.350 -0.001 0.000 0.277 11 T C 0.325 174.744 174.700 -0.469 0.000 0.996 11 T CA -0.273 61.748 62.100 -0.132 0.000 0.897 11 T CB 0.478 69.243 68.868 -0.170 0.000 1.109 11 T HN 0.285 nan 8.240 nan 0.000 0.534 12 S N 0.787 116.285 115.700 -0.337 0.000 2.595 12 S HA 0.768 5.237 4.470 -0.001 0.000 0.281 12 S C -1.254 173.306 174.600 -0.067 0.000 1.117 12 S CA -0.925 57.016 58.200 -0.430 0.000 0.873 12 S CB 2.215 65.223 63.200 -0.320 0.000 1.108 12 S HN 0.528 nan 8.310 nan 0.000 0.477 13 I N 1.063 121.614 120.570 -0.032 0.000 2.693 13 I HA 0.817 4.987 4.170 -0.001 0.000 0.303 13 I C -1.204 174.998 176.117 0.142 0.000 1.025 13 I CA -0.839 60.542 61.300 0.135 0.000 1.086 13 I CB 1.631 39.688 38.000 0.095 0.000 1.268 13 I HN 0.460 nan 8.210 nan 0.000 0.440 14 V N 6.039 126.058 119.914 0.175 0.000 2.555 14 V HA 0.413 4.533 4.120 -0.001 0.000 0.302 14 V C -0.974 175.165 176.094 0.074 0.000 1.038 14 V CA -0.444 61.916 62.300 0.100 0.000 0.887 14 V CB 1.403 33.209 31.823 -0.027 0.000 0.991 14 V HN 0.824 nan 8.190 nan 0.000 0.434 15 H N 6.849 125.903 119.070 -0.027 0.000 2.846 15 H HA 0.371 4.926 4.556 -0.001 0.000 0.278 15 H C -0.302 174.964 175.328 -0.104 0.000 1.117 15 H CA -0.397 55.651 56.048 -0.001 0.000 1.406 15 H CB 0.371 30.166 29.762 0.056 0.000 1.445 15 H HN 0.606 nan 8.280 nan 0.000 0.469 16 L N 7.686 128.815 121.223 -0.156 0.000 2.422 16 L HA 0.128 4.467 4.340 -0.001 0.000 0.256 16 L C 0.235 176.980 176.870 -0.209 0.000 1.202 16 L CA -0.467 53.983 54.840 -0.650 0.000 1.119 16 L CB -0.605 40.735 42.059 -1.198 0.000 1.383 16 L HN 0.522 nan 8.230 nan 0.000 0.411 17 F N 4.227 123.965 119.950 -0.354 0.000 2.557 17 F HA -0.025 4.501 4.527 -0.001 0.000 0.384 17 F C 1.181 177.187 175.800 0.344 0.000 1.057 17 F CA 0.269 58.117 58.000 -0.254 0.000 1.169 17 F CB 0.193 38.921 39.000 -0.454 0.000 1.070 17 F HN 0.526 nan 8.300 nan 0.000 0.554 18 E N 2.570 122.773 120.200 0.005 0.000 3.496 18 E HA -0.284 4.065 4.350 -0.001 0.000 0.300 18 E C -0.665 176.066 176.600 0.219 0.000 0.877 18 E CA 0.804 57.203 56.400 -0.001 0.000 1.050 18 E CB -1.530 28.036 29.700 -0.222 0.000 1.532 18 E HN 0.629 nan 8.360 nan 0.000 0.447 19 W N 1.742 122.984 121.300 -0.097 0.000 2.137 19 W HA 0.177 4.837 4.660 -0.001 0.000 0.344 19 W C 1.535 177.896 176.519 -0.264 0.000 1.286 19 W CA -0.004 57.168 57.345 -0.288 0.000 1.240 19 W CB 0.224 29.507 29.460 -0.295 0.000 1.141 19 W HN -0.092 nan 8.180 nan 0.000 0.579 20 R N 1.682 122.113 120.500 -0.115 0.000 2.539 20 R HA 0.060 4.399 4.340 -0.001 0.000 0.275 20 R C 1.039 177.371 176.300 0.054 0.000 1.077 20 R CA -0.313 55.656 56.100 -0.219 0.000 1.097 20 R CB 0.526 30.720 30.300 -0.177 0.000 1.018 20 R HN 0.694 nan 8.270 nan 0.000 0.483 21 W N 0.671 122.024 121.300 0.088 0.000 2.358 21 W HA -0.200 4.459 4.660 -0.001 0.000 0.303 21 W C 1.956 178.493 176.519 0.030 0.000 1.208 21 W CA 0.058 57.443 57.345 0.068 0.000 1.274 21 W CB -0.259 29.257 29.460 0.092 0.000 1.138 21 W HN 0.421 nan 8.180 nan 0.000 0.515 22 V N 1.076 121.126 119.914 0.227 0.000 2.490 22 V HA -0.251 3.869 4.120 -0.001 0.000 0.250 22 V C 1.683 177.832 176.094 0.091 0.000 1.061 22 V CA 2.224 64.599 62.300 0.125 0.000 1.064 22 V CB -0.501 31.366 31.823 0.075 0.000 0.670 22 V HN 0.075 nan 8.190 nan 0.000 0.461 23 D N -0.127 120.318 120.400 0.075 0.000 2.149 23 D HA -0.066 4.573 4.640 -0.001 0.000 0.201 23 D C 2.066 178.509 176.300 0.239 0.000 0.972 23 D CA 1.546 55.581 54.000 0.058 0.000 0.835 23 D CB -0.042 40.656 40.800 -0.171 0.000 0.966 23 D HN 0.483 nan 8.370 nan 0.000 0.476 24 I N 1.383 122.130 120.570 0.296 0.000 2.252 24 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 24 I C 2.571 178.743 176.117 0.092 0.000 1.102 24 I CA 0.811 62.234 61.300 0.206 0.000 1.385 24 I CB -0.253 37.856 38.000 0.181 0.000 1.064 24 I HN -0.096 nan 8.210 nan 0.000 0.414 25 A N 1.222 124.089 122.820 0.079 0.000 1.883 25 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 25 A C 2.308 179.915 177.584 0.037 0.000 1.186 25 A CA 1.583 53.633 52.037 0.022 0.000 0.624 25 A CB -0.915 18.098 19.000 0.021 0.000 0.822 25 A HN 0.380 nan 8.150 nan 0.000 0.444 26 L N -1.181 120.080 121.223 0.063 0.000 2.046 26 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 26 L C 2.659 179.582 176.870 0.089 0.000 1.077 26 L CA 1.706 56.584 54.840 0.064 0.000 0.747 26 L CB -0.417 41.675 42.059 0.054 0.000 0.896 26 L HN 0.454 nan 8.230 nan 0.000 0.432 27 E N -0.350 119.926 120.200 0.127 0.000 2.110 27 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 27 E C 2.254 178.919 176.600 0.109 0.000 0.988 27 E CA 1.393 57.886 56.400 0.156 0.000 0.804 27 E CB -0.242 29.582 29.700 0.207 0.000 0.745 27 E HN 0.427 nan 8.360 nan 0.000 0.458 28 c N 0.586 119.211 118.600 0.043 0.000 2.413 28 c HA -0.131 4.439 4.570 -0.001 0.000 0.276 28 c C 2.405 176.518 174.090 0.039 0.000 1.236 28 c CA 1.248 57.586 56.329 0.014 0.000 1.735 28 c CB -0.911 41.578 42.510 -0.035 0.000 2.031 28 c HN 0.542 nan 8.230 nan 0.000 0.474 29 E N 0.263 120.489 120.200 0.043 0.000 2.072 29 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 29 E C 2.385 179.027 176.600 0.069 0.000 0.982 29 E CA 0.999 57.425 56.400 0.044 0.000 0.803 29 E CB -0.195 29.526 29.700 0.036 0.000 0.755 29 E HN 0.703 nan 8.360 nan 0.000 0.453 30 R N -1.070 119.490 120.500 0.101 0.000 2.246 30 R HA 0.001 4.340 4.340 -0.001 0.000 0.199 30 R C 1.158 177.577 176.300 0.197 0.000 0.984 30 R CA 0.911 57.086 56.100 0.125 0.000 1.015 30 R CB 0.127 30.499 30.300 0.119 0.000 0.930 30 R HN 0.258 nan 8.270 nan 0.000 0.475 31 Y N -0.097 120.232 120.300 0.049 0.000 3.260 31 Y HA 0.251 4.801 4.550 -0.001 0.000 0.202 31 Y C 1.626 177.569 175.900 0.072 0.000 0.962 31 Y CA -0.255 57.880 58.100 0.058 0.000 1.582 31 Y CB 0.194 38.680 38.460 0.044 0.000 1.478 31 Y HN -0.149 nan 8.280 nan 0.000 0.384 32 L N 0.413 121.682 121.223 0.076 0.000 2.093 32 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 32 L C 2.454 179.381 176.870 0.094 0.000 1.085 32 L CA 1.485 56.317 54.840 -0.014 0.000 0.755 32 L CB -0.924 41.104 42.059 -0.052 0.000 0.904 32 L HN 0.492 nan 8.230 nan 0.000 0.435 33 G N 0.842 109.678 108.800 0.060 0.000 2.484 33 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 33 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 33 G C -0.636 174.318 174.900 0.090 0.000 1.219 33 G CA 0.693 45.833 45.100 0.067 0.000 0.791 33 G HN 0.294 nan 8.290 nan 0.000 0.550 34 P HA -0.029 nan 4.420 nan 0.000 0.218 34 P C 1.482 178.861 177.300 0.132 0.000 1.148 34 P CA 1.110 64.254 63.100 0.074 0.000 0.822 34 P CB 0.134 31.846 31.700 0.020 0.000 0.784 35 K N -1.544 118.902 120.400 0.076 0.000 2.417 35 K HA 0.278 4.597 4.320 -0.001 0.000 0.196 35 K C 1.227 178.107 176.600 0.465 0.000 1.023 35 K CA 0.535 56.938 56.287 0.195 0.000 1.122 35 K CB -0.668 31.737 32.500 -0.158 0.000 0.850 35 K HN 0.194 nan 8.250 nan 0.000 0.521 36 G N 1.356 110.364 108.800 0.348 0.000 2.136 36 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 36 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 36 G C -0.144 174.765 174.900 0.015 0.000 0.989 36 G CA -0.391 44.773 45.100 0.107 0.000 0.682 36 G HN 0.195 nan 8.290 nan 0.000 0.522 37 F N 0.694 120.659 119.950 0.025 0.000 2.484 37 F HA 0.495 5.021 4.527 -0.001 0.000 0.360 37 F C 1.831 177.644 175.800 0.021 0.000 1.101 37 F CA 0.917 58.934 58.000 0.027 0.000 1.251 37 F CB 1.299 40.331 39.000 0.053 0.000 1.132 37 F HN -0.006 nan 8.300 nan 0.000 0.570 38 G N 1.380 110.280 108.800 0.166 0.000 2.464 38 G HA2 0.390 4.350 3.960 -0.001 0.000 0.217 38 G HA3 0.390 4.350 3.960 -0.001 0.000 0.217 38 G C 0.486 175.522 174.900 0.226 0.000 1.138 38 G CA 0.672 45.871 45.100 0.164 0.000 0.793 38 G HN 1.042 nan 8.290 nan 0.000 0.539 39 G N -2.139 106.827 108.800 0.277 0.000 2.349 39 G HA2 0.438 4.397 3.960 -0.001 0.000 0.294 39 G HA3 0.438 4.397 3.960 -0.001 0.000 0.294 39 G C -2.193 172.864 174.900 0.262 0.000 1.380 39 G CA -0.321 44.965 45.100 0.309 0.000 0.811 39 G HN 0.473 nan 8.290 nan 0.000 0.519 40 V N 0.616 120.672 119.914 0.237 0.000 2.531 40 V HA 0.525 4.645 4.120 -0.001 0.000 0.301 40 V C 0.027 176.285 176.094 0.273 0.000 1.034 40 V CA -0.635 61.751 62.300 0.143 0.000 0.865 40 V CB 1.574 33.387 31.823 -0.016 0.000 0.995 40 V HN 0.852 nan 8.190 nan 0.000 0.424 41 Q N 3.623 123.587 119.800 0.273 0.000 2.294 41 Q HA 0.551 4.891 4.340 -0.001 0.000 0.257 41 Q C -0.548 175.648 176.000 0.327 0.000 0.955 41 Q CA -0.393 55.592 55.803 0.304 0.000 0.936 41 Q CB 1.647 30.503 28.738 0.197 0.000 1.188 41 Q HN 0.798 nan 8.270 nan 0.000 0.420 42 V N 1.281 121.380 119.914 0.309 0.000 2.713 42 V HA 0.560 4.680 4.120 -0.001 0.000 0.307 42 V C 0.123 176.501 176.094 0.473 0.000 1.052 42 V CA -0.860 61.687 62.300 0.411 0.000 0.967 42 V CB 1.676 33.715 31.823 0.360 0.000 1.019 42 V HN 0.772 nan 8.190 nan 0.000 0.459 43 S N 3.320 119.357 115.700 0.561 0.000 2.580 43 S HA 0.287 4.756 4.470 -0.001 0.000 0.266 43 S C -2.328 172.523 174.600 0.419 0.000 1.354 43 S CA -0.220 58.255 58.200 0.458 0.000 1.008 43 S CB 0.056 63.458 63.200 0.337 0.000 0.898 43 S HN 0.850 nan 8.310 nan 0.000 0.555 44 P HA 0.052 nan 4.420 nan 0.000 0.260 44 P C -1.911 175.559 177.300 0.284 0.000 1.185 44 P CA -0.681 62.531 63.100 0.186 0.000 0.763 44 P CB 0.095 31.781 31.700 -0.023 0.000 0.776 45 P HA -0.016 nan 4.420 nan 0.000 0.261 45 P C -0.284 177.124 177.300 0.179 0.000 1.268 45 P CA 0.405 63.698 63.100 0.322 0.000 0.833 45 P CB 0.271 31.912 31.700 -0.099 0.000 1.231 46 N N 0.480 119.268 118.700 0.148 0.000 2.508 46 N HA 0.059 4.799 4.740 -0.001 0.000 0.285 46 N C -0.248 175.266 175.510 0.006 0.000 1.144 46 N CA -0.412 52.661 53.050 0.040 0.000 0.978 46 N CB 1.397 39.822 38.487 -0.103 0.000 1.180 46 N HN -0.048 nan 8.380 nan 0.000 0.484 47 E N 0.396 120.580 120.200 -0.027 0.000 2.452 47 E HA -0.074 4.275 4.350 -0.001 0.000 0.261 47 E C -0.348 176.231 176.600 -0.035 0.000 0.987 47 E CA -0.015 56.372 56.400 -0.021 0.000 0.926 47 E CB 0.334 30.017 29.700 -0.028 0.000 0.934 47 E HN 0.731 nan 8.360 nan 0.000 0.452 48 N N 4.350 123.044 118.700 -0.009 0.000 2.469 48 N HA 0.296 5.036 4.740 -0.001 0.000 0.286 48 N C -0.439 175.081 175.510 0.018 0.000 1.275 48 N CA -0.774 52.279 53.050 0.005 0.000 0.790 48 N CB 1.036 39.527 38.487 0.007 0.000 1.446 48 N HN 0.415 nan 8.380 nan 0.000 0.501 49 I N 0.995 121.589 120.570 0.041 0.000 2.638 49 I HA 0.064 4.233 4.170 -0.001 0.000 0.286 49 I C -0.176 175.949 176.117 0.013 0.000 1.088 49 I CA -0.636 60.684 61.300 0.033 0.000 1.397 49 I CB 1.011 39.046 38.000 0.058 0.000 1.414 49 I HN 0.243 nan 8.210 nan 0.000 0.566 50 V N 7.782 127.692 119.914 -0.007 0.000 2.488 50 V HA 0.128 4.248 4.120 -0.001 0.000 0.277 50 V C 0.018 176.091 176.094 -0.034 0.000 1.046 50 V CA -0.364 61.919 62.300 -0.029 0.000 0.986 50 V CB 1.163 32.967 31.823 -0.031 0.000 0.989 50 V HN 0.389 nan 8.190 nan 0.000 0.475 51 V N 5.037 124.909 119.914 -0.068 0.000 2.370 51 V HA 0.294 4.413 4.120 -0.001 0.000 0.283 51 V C 1.034 177.052 176.094 -0.128 0.000 1.023 51 V CA 0.175 62.422 62.300 -0.088 0.000 0.857 51 V CB 1.522 33.261 31.823 -0.140 0.000 0.985 51 V HN 1.059 nan 8.190 nan 0.000 0.443 52 T N 0.056 114.550 114.554 -0.099 0.000 3.022 52 T HA 0.142 4.492 4.350 -0.001 0.000 0.250 52 T C 0.606 175.221 174.700 -0.141 0.000 1.060 52 T CA 0.034 62.071 62.100 -0.106 0.000 1.013 52 T CB -0.033 68.793 68.868 -0.070 0.000 0.982 52 T HN 0.446 nan 8.240 nan 0.000 0.508 53 N N 2.932 121.544 118.700 -0.147 0.000 2.576 53 N HA 0.410 5.149 4.740 -0.001 0.000 0.269 53 N C -2.906 172.481 175.510 -0.205 0.000 1.058 53 N CA -1.888 51.053 53.050 -0.182 0.000 0.860 53 N CB 1.836 40.257 38.487 -0.110 0.000 1.249 53 N HN 0.115 nan 8.380 nan 0.000 0.525 54 P HA 0.245 nan 4.420 nan 0.000 0.279 54 P C -0.669 176.318 177.300 -0.520 0.000 1.282 54 P CA -0.446 62.213 63.100 -0.735 0.000 0.788 54 P CB 0.549 31.224 31.700 -1.708 0.000 1.139 55 S N 1.604 117.063 115.700 -0.403 0.000 2.416 55 S HA 0.149 4.618 4.470 -0.001 0.000 0.302 55 S C -0.041 174.539 174.600 -0.033 0.000 1.120 55 S CA -0.410 57.711 58.200 -0.132 0.000 1.067 55 S CB -0.627 62.560 63.200 -0.021 0.000 1.057 55 S HN 0.350 nan 8.310 nan 0.000 0.518 56 R N 0.166 120.591 120.500 -0.125 0.000 3.152 56 R HA -0.111 4.229 4.340 -0.001 0.000 0.252 56 R C -2.880 173.340 176.300 -0.134 0.000 0.930 56 R CA 0.065 56.088 56.100 -0.128 0.000 0.642 56 R CB -2.754 27.501 30.300 -0.075 0.000 1.205 56 R HN 0.416 nan 8.270 nan 0.000 0.452 57 P HA -0.011 nan 4.420 nan 0.000 0.274 57 P C 1.578 178.620 177.300 -0.431 0.000 1.237 57 P CA -0.499 62.316 63.100 -0.474 0.000 0.793 57 P CB 0.182 30.964 31.700 -1.529 0.000 0.977 58 W N 2.702 123.896 121.300 -0.176 0.000 2.342 58 W HA -0.133 4.527 4.660 -0.001 0.000 0.297 58 W C 1.560 178.194 176.519 0.191 0.000 1.213 58 W CA 0.996 58.358 57.345 0.029 0.000 1.251 58 W CB -1.803 27.808 29.460 0.252 0.000 1.136 58 W HN 0.478 nan 8.180 nan 0.000 0.526 59 W N 3.373 124.272 121.300 -0.668 0.000 3.077 59 W HA 0.053 4.712 4.660 -0.001 0.000 0.245 59 W C 1.620 178.092 176.519 -0.079 0.000 1.316 59 W CA 0.780 57.809 57.345 -0.526 0.000 1.537 59 W CB -1.307 27.431 29.460 -1.203 0.000 1.131 59 W HN 0.204 nan 8.180 nan 0.000 0.695 60 E N 1.942 122.152 120.200 0.016 0.000 2.265 60 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 60 E C 1.797 178.470 176.600 0.121 0.000 0.996 60 E CA 0.982 57.443 56.400 0.101 0.000 0.832 60 E CB -0.564 29.095 29.700 -0.069 0.000 0.756 60 E HN 0.272 nan 8.360 nan 0.000 0.491 61 R N -0.380 120.170 120.500 0.084 0.000 2.316 61 R HA -0.030 4.310 4.340 -0.001 0.000 0.202 61 R C 0.488 176.646 176.300 -0.236 0.000 1.029 61 R CA 0.721 56.776 56.100 -0.074 0.000 1.018 61 R CB -0.066 30.159 30.300 -0.126 0.000 0.888 61 R HN 0.352 nan 8.270 nan 0.000 0.471 62 Y N 0.310 120.772 120.300 0.271 0.000 2.532 62 Y HA 0.170 4.719 4.550 -0.001 0.000 0.283 62 Y C 0.280 176.366 175.900 0.311 0.000 1.181 62 Y CA -0.038 58.248 58.100 0.309 0.000 1.256 62 Y CB 0.514 39.188 38.460 0.357 0.000 1.112 62 Y HN -0.092 nan 8.280 nan 0.000 0.521 63 Q N 1.272 121.231 119.800 0.265 0.000 2.788 63 Q HA 0.267 4.606 4.340 -0.001 0.000 0.261 63 Q C -2.693 173.373 176.000 0.111 0.000 1.029 63 Q CA -2.083 53.849 55.803 0.215 0.000 0.848 63 Q CB 1.110 29.962 28.738 0.191 0.000 1.185 63 Q HN 0.082 nan 8.270 nan 0.000 0.482 64 P HA -0.072 nan 4.420 nan 0.000 0.269 64 P C 0.467 177.724 177.300 -0.072 0.000 1.209 64 P CA 0.111 63.174 63.100 -0.061 0.000 0.776 64 P CB 0.997 32.605 31.700 -0.153 0.000 0.876 65 V N -0.734 119.142 119.914 -0.063 0.000 3.548 65 V HA 0.327 4.447 4.120 -0.001 0.000 0.279 65 V C 0.290 176.366 176.094 -0.030 0.000 1.446 65 V CA 0.787 63.135 62.300 0.079 0.000 1.023 65 V CB -0.106 31.809 31.823 0.155 0.000 0.820 65 V HN 0.654 nan 8.190 nan 0.000 0.438 66 S N -1.363 114.184 115.700 -0.254 0.000 2.661 66 S HA 0.608 5.077 4.470 -0.001 0.000 0.268 66 S C -0.730 173.487 174.600 -0.638 0.000 1.162 66 S CA -0.284 57.676 58.200 -0.399 0.000 0.817 66 S CB 0.918 64.025 63.200 -0.155 0.000 1.141 66 S HN 0.081 nan 8.310 nan 0.000 0.477 67 Y N 0.827 120.985 120.300 -0.237 0.000 2.524 67 Y HA 0.445 4.995 4.550 -0.001 0.000 0.266 67 Y C 0.701 176.498 175.900 -0.171 0.000 1.180 67 Y CA -0.757 57.101 58.100 -0.403 0.000 1.244 67 Y CB -0.219 37.930 38.460 -0.518 0.000 1.125 67 Y HN 0.393 nan 8.280 nan 0.000 0.524 68 K N 1.202 121.597 120.400 -0.008 0.000 2.436 68 K HA 0.134 4.454 4.320 -0.001 0.000 0.275 68 K C -0.121 176.505 176.600 0.044 0.000 0.999 68 K CA 0.084 56.391 56.287 0.033 0.000 0.980 68 K CB 0.568 33.081 32.500 0.022 0.000 0.919 68 K HN 0.198 nan 8.250 nan 0.000 0.484 69 L N 3.709 124.966 121.223 0.057 0.000 2.536 69 L HA 0.172 4.511 4.340 -0.001 0.000 0.242 69 L C -0.353 176.588 176.870 0.119 0.000 1.280 69 L CA -0.551 54.315 54.840 0.044 0.000 1.221 69 L CB -0.010 42.008 42.059 -0.068 0.000 1.449 69 L HN 0.567 nan 8.230 nan 0.000 0.405 70 C N 1.598 120.964 119.300 0.110 0.000 2.522 70 C HA 0.727 5.187 4.460 -0.001 0.000 0.344 70 C C 0.398 175.435 174.990 0.078 0.000 1.104 70 C CA -0.128 58.957 59.018 0.111 0.000 1.317 70 C CB 0.789 28.574 27.740 0.075 0.000 1.896 70 C HN 0.790 nan 8.230 nan 0.000 0.443 71 T N 2.184 116.780 114.554 0.071 0.000 2.778 71 T HA 0.493 4.843 4.350 -0.001 0.000 0.293 71 T C 0.873 175.527 174.700 -0.077 0.000 1.144 71 T CA -0.711 61.391 62.100 0.004 0.000 1.010 71 T CB 1.100 69.983 68.868 0.025 0.000 1.325 71 T HN 0.566 nan 8.240 nan 0.000 0.515 72 R N 0.157 120.591 120.500 -0.110 0.000 2.285 72 R HA 0.034 4.373 4.340 -0.001 0.000 0.213 72 R C 1.978 178.124 176.300 -0.257 0.000 1.068 72 R CA 0.911 56.924 56.100 -0.144 0.000 1.004 72 R CB -0.390 29.838 30.300 -0.120 0.000 0.873 72 R HN 0.558 nan 8.270 nan 0.000 0.467 73 S N -0.396 115.032 115.700 -0.455 0.000 2.489 73 S HA 0.122 4.591 4.470 -0.001 0.000 0.228 73 S C 0.793 174.836 174.600 -0.928 0.000 0.995 73 S CA 0.668 58.337 58.200 -0.887 0.000 0.934 73 S CB 0.654 62.738 63.200 -1.860 0.000 0.771 73 S HN 0.648 nan 8.310 nan 0.000 0.522 74 G N 1.479 109.993 108.800 -0.477 0.000 2.369 74 G HA2 0.132 4.092 3.960 -0.001 0.000 0.307 74 G HA3 0.132 4.092 3.960 -0.001 0.000 0.307 74 G C -1.301 173.731 174.900 0.219 0.000 1.327 74 G CA -0.628 44.423 45.100 -0.082 0.000 0.963 74 G HN 0.318 nan 8.290 nan 0.000 0.590 75 N N -0.748 118.115 118.700 0.271 0.000 2.566 75 N HA 0.414 5.153 4.740 -0.001 0.000 0.299 75 N C 1.074 176.779 175.510 0.324 0.000 1.277 75 N CA 0.101 53.300 53.050 0.249 0.000 0.965 75 N CB 0.885 39.464 38.487 0.153 0.000 1.142 75 N HN 0.777 nan 8.380 nan 0.000 0.596 76 E N -0.664 119.668 120.200 0.220 0.000 2.106 76 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 76 E C 1.051 177.785 176.600 0.224 0.000 0.984 76 E CA 1.038 57.563 56.400 0.208 0.000 0.806 76 E CB -0.129 29.651 29.700 0.133 0.000 0.750 76 E HN 0.609 nan 8.360 nan 0.000 0.458 77 N N 0.652 119.459 118.700 0.179 0.000 2.120 77 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 77 N C 1.452 177.062 175.510 0.167 0.000 1.024 77 N CA 1.663 54.802 53.050 0.149 0.000 0.852 77 N CB 0.050 38.606 38.487 0.115 0.000 1.003 77 N HN 0.243 nan 8.380 nan 0.000 0.424 78 E N -1.195 119.145 120.200 0.232 0.000 2.106 78 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 78 E C 1.504 178.255 176.600 0.253 0.000 0.984 78 E CA 0.683 57.244 56.400 0.269 0.000 0.806 78 E CB -0.196 29.721 29.700 0.362 0.000 0.750 78 E HN 0.396 nan 8.360 nan 0.000 0.458 79 F N 1.799 121.800 119.950 0.085 0.000 2.113 79 F HA -0.127 4.400 4.527 -0.001 0.000 0.297 79 F C 2.202 177.876 175.800 -0.210 0.000 1.103 79 F CA 1.456 59.248 58.000 -0.347 0.000 1.248 79 F CB 0.082 38.849 39.000 -0.389 0.000 0.999 79 F HN -0.215 nan 8.300 nan 0.000 0.475 80 R N 0.010 120.535 120.500 0.042 0.000 2.091 80 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 80 R C 1.973 178.217 176.300 -0.094 0.000 1.136 80 R CA 1.876 57.964 56.100 -0.021 0.000 0.959 80 R CB -0.841 29.516 30.300 0.095 0.000 0.856 80 R HN 0.382 nan 8.270 nan 0.000 0.437 81 D N 0.274 120.653 120.400 -0.036 0.000 2.123 81 D HA -0.206 4.434 4.640 -0.001 0.000 0.196 81 D C 1.957 178.197 176.300 -0.100 0.000 0.992 81 D CA 1.155 55.139 54.000 -0.027 0.000 0.833 81 D CB 0.058 40.875 40.800 0.028 0.000 0.954 81 D HN 0.031 nan 8.370 nan 0.000 0.455 82 M N 0.264 119.762 119.600 -0.169 0.000 2.086 82 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 82 M C 1.978 178.063 176.300 -0.359 0.000 1.067 82 M CA 1.249 56.409 55.300 -0.233 0.000 1.116 82 M CB -0.454 31.983 32.600 -0.271 0.000 1.348 82 M HN 0.059 nan 8.290 nan 0.000 0.407 83 V N 0.361 119.959 119.914 -0.528 0.000 2.343 83 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 83 V C 2.377 178.158 176.094 -0.521 0.000 1.051 83 V CA 2.196 64.158 62.300 -0.562 0.000 1.036 83 V CB -1.261 30.199 31.823 -0.605 0.000 0.654 83 V HN 0.537 nan 8.190 nan 0.000 0.451 84 T N -0.270 114.090 114.554 -0.324 0.000 2.708 84 T HA -0.213 4.136 4.350 -0.001 0.000 0.266 84 T C 2.094 176.691 174.700 -0.170 0.000 1.037 84 T CA 1.714 63.712 62.100 -0.171 0.000 1.146 84 T CB -0.228 68.681 68.868 0.070 0.000 0.865 84 T HN 0.420 nan 8.240 nan 0.000 0.435 85 R N -0.094 120.323 120.500 -0.138 0.000 2.092 85 R HA 0.007 4.346 4.340 -0.001 0.000 0.231 85 R C 2.782 178.999 176.300 -0.139 0.000 1.119 85 R CA 1.181 57.226 56.100 -0.091 0.000 0.970 85 R CB -0.616 29.651 30.300 -0.054 0.000 0.864 85 R HN 0.377 nan 8.270 nan 0.000 0.440 86 c N 0.616 119.086 118.600 -0.217 0.000 2.453 86 c HA 0.003 4.572 4.570 -0.001 0.000 0.277 86 c C 2.277 176.184 174.090 -0.304 0.000 1.262 86 c CA 0.393 56.588 56.329 -0.223 0.000 1.718 86 c CB -0.891 41.473 42.510 -0.243 0.000 2.031 86 c HN 0.510 nan 8.230 nan 0.000 0.480 87 N N 1.644 120.022 118.700 -0.537 0.000 2.205 87 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 87 N C 1.258 176.506 175.510 -0.438 0.000 1.015 87 N CA 1.086 53.671 53.050 -0.775 0.000 0.862 87 N CB -0.612 36.740 38.487 -1.891 0.000 0.986 87 N HN 0.517 nan 8.380 nan 0.000 0.429 88 N N 0.330 118.902 118.700 -0.213 0.000 2.453 88 N HA -0.071 4.669 4.740 -0.001 0.000 0.183 88 N C 1.232 176.742 175.510 -0.000 0.000 1.041 88 N CA 0.439 53.513 53.050 0.039 0.000 0.900 88 N CB 0.169 38.716 38.487 0.099 0.000 0.961 88 N HN 0.244 nan 8.380 nan 0.000 0.443 89 V N -4.330 115.553 119.914 -0.052 0.000 3.214 89 V HA 0.569 4.688 4.120 -0.001 0.000 0.330 89 V C 1.034 177.106 176.094 -0.038 0.000 1.403 89 V CA 0.059 62.344 62.300 -0.025 0.000 1.143 89 V CB -0.031 31.786 31.823 -0.011 0.000 1.098 89 V HN 0.146 nan 8.190 nan 0.000 0.463 90 G N 0.233 108.985 108.800 -0.080 0.000 2.147 90 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.244 90 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.244 90 G C -0.067 174.789 174.900 -0.072 0.000 1.005 90 G CA 0.119 45.171 45.100 -0.080 0.000 0.713 90 G HN 0.996 nan 8.290 nan 0.000 0.515 91 V N 1.980 121.835 119.914 -0.099 0.000 2.384 91 V HA 0.590 4.709 4.120 -0.001 0.000 0.287 91 V C 0.585 176.596 176.094 -0.138 0.000 1.020 91 V CA -1.277 60.987 62.300 -0.060 0.000 0.850 91 V CB 1.470 33.273 31.823 -0.033 0.000 0.987 91 V HN 0.329 nan 8.190 nan 0.000 0.436 92 R N 3.978 124.430 120.500 -0.080 0.000 2.543 92 R HA 0.564 4.903 4.340 -0.001 0.000 0.268 92 R C -0.713 175.415 176.300 -0.286 0.000 1.067 92 R CA -0.680 55.295 56.100 -0.207 0.000 1.142 92 R CB 1.224 31.439 30.300 -0.141 0.000 1.110 92 R HN 0.421 nan 8.270 nan 0.000 0.549 93 I N 2.516 122.796 120.570 -0.483 0.000 2.406 93 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 93 I C -0.711 175.033 176.117 -0.621 0.000 0.999 93 I CA -0.905 60.148 61.300 -0.412 0.000 1.124 93 I CB 1.037 38.803 38.000 -0.390 0.000 1.289 93 I HN 0.424 nan 8.210 nan 0.000 0.441 94 Y N 4.834 125.123 120.300 -0.018 0.000 2.341 94 Y HA 0.483 5.033 4.550 -0.001 0.000 0.338 94 Y C 0.214 176.114 175.900 0.001 0.000 0.965 94 Y CA -0.926 57.167 58.100 -0.012 0.000 1.108 94 Y CB 1.958 40.553 38.460 0.226 0.000 1.180 94 Y HN 0.188 nan 8.280 nan 0.000 0.458 95 V N 3.116 123.049 119.914 0.032 0.000 2.481 95 V HA 0.105 4.224 4.120 -0.001 0.000 0.286 95 V C -0.178 176.035 176.094 0.198 0.000 1.042 95 V CA -0.747 61.650 62.300 0.161 0.000 0.928 95 V CB 1.467 33.417 31.823 0.213 0.000 0.986 95 V HN 0.666 nan 8.190 nan 0.000 0.462 96 D N 4.335 124.854 120.400 0.198 0.000 2.359 96 D HA 0.283 4.922 4.640 -0.001 0.000 0.250 96 D C 0.146 176.570 176.300 0.206 0.000 1.264 96 D CA -0.001 54.106 54.000 0.178 0.000 0.911 96 D CB 1.078 42.019 40.800 0.234 0.000 1.056 96 D HN 0.677 nan 8.370 nan 0.000 0.499 97 A N 4.216 127.131 122.820 0.158 0.000 2.316 97 A HA 0.392 4.712 4.320 -0.001 0.000 0.311 97 A C -0.159 177.495 177.584 0.116 0.000 1.339 97 A CA -0.650 51.464 52.037 0.128 0.000 0.960 97 A CB 0.536 19.498 19.000 -0.063 0.000 1.152 97 A HN 0.371 nan 8.150 nan 0.000 0.547 98 V N 5.468 125.467 119.914 0.142 0.000 2.288 98 V HA 0.220 4.340 4.120 -0.001 0.000 0.266 98 V C 0.819 176.895 176.094 -0.031 0.000 1.048 98 V CA 0.255 62.587 62.300 0.053 0.000 0.842 98 V CB -0.175 31.691 31.823 0.072 0.000 1.064 98 V HN 0.891 nan 8.190 nan 0.000 0.472 99 I N 0.875 121.404 120.570 -0.069 0.000 4.439 99 I HA 0.342 4.512 4.170 -0.001 0.000 0.331 99 I C 1.516 177.594 176.117 -0.065 0.000 1.345 99 I CA 0.264 61.541 61.300 -0.040 0.000 1.193 99 I CB 0.288 38.263 38.000 -0.042 0.000 1.221 99 I HN 0.470 nan 8.210 nan 0.000 0.429 100 N N 1.702 120.344 118.700 -0.096 0.000 2.354 100 N HA -0.078 4.662 4.740 -0.001 0.000 0.179 100 N C 0.462 176.020 175.510 0.080 0.000 1.021 100 N CA 1.088 54.161 53.050 0.038 0.000 0.887 100 N CB 0.127 38.737 38.487 0.206 0.000 0.974 100 N HN 0.698 nan 8.380 nan 0.000 0.437 101 H N -3.506 115.593 119.070 0.048 0.000 2.990 101 H HA 0.285 4.840 4.556 -0.001 0.000 0.336 101 H C -0.480 174.860 175.328 0.020 0.000 1.306 101 H CA -0.925 55.150 56.048 0.046 0.000 1.118 101 H CB 0.550 30.339 29.762 0.045 0.000 1.856 101 H HN -0.195 nan 8.280 nan 0.000 0.538 102 M N 0.826 120.513 119.600 0.146 0.000 2.330 102 M HA 0.296 4.776 4.480 -0.001 0.000 0.218 102 M C 1.175 177.547 176.300 0.118 0.000 0.801 102 M CA -0.385 54.885 55.300 -0.050 0.000 1.764 102 M CB 0.034 32.317 32.600 -0.529 0.000 1.138 102 M HN 0.850 nan 8.290 nan 0.000 0.873 103 C N -0.013 119.341 119.300 0.089 0.000 2.574 103 C HA 0.746 5.206 4.460 -0.001 0.000 0.335 103 C C 1.052 176.104 174.990 0.102 0.000 1.493 103 C CA -0.959 58.147 59.018 0.147 0.000 2.217 103 C CB -0.760 27.090 27.740 0.183 0.000 2.056 103 C HN 0.840 nan 8.230 nan 0.000 0.607 104 G N 0.908 109.748 108.800 0.067 0.000 2.305 104 G HA2 0.349 4.309 3.960 -0.001 0.000 0.243 104 G HA3 0.349 4.309 3.960 -0.001 0.000 0.243 104 G C 0.945 175.847 174.900 0.004 0.000 1.288 104 G CA 0.424 45.531 45.100 0.011 0.000 0.901 104 G HN 1.491 nan 8.290 nan 0.000 0.516 105 S N 1.391 117.075 115.700 -0.027 0.000 2.474 105 S HA -0.033 4.436 4.470 -0.001 0.000 0.235 105 S C 1.982 176.554 174.600 -0.047 0.000 0.997 105 S CA 0.937 59.109 58.200 -0.046 0.000 0.949 105 S CB 0.178 63.344 63.200 -0.057 0.000 0.766 105 S HN 0.847 nan 8.310 nan 0.000 0.517 106 G N 0.466 109.243 108.800 -0.038 0.000 3.189 106 G HA2 0.569 4.529 3.960 -0.001 0.000 0.225 106 G HA3 0.569 4.529 3.960 -0.001 0.000 0.225 106 G C 0.334 175.213 174.900 -0.035 0.000 1.159 106 G CA 0.070 45.147 45.100 -0.038 0.000 0.763 106 G HN 0.750 nan 8.290 nan 0.000 0.549 107 A N 0.295 123.096 122.820 -0.031 0.000 2.386 107 A HA 0.740 5.060 4.320 -0.001 0.000 0.248 107 A C 0.851 178.400 177.584 -0.058 0.000 1.082 107 A CA 0.264 52.283 52.037 -0.030 0.000 0.789 107 A CB 0.423 19.419 19.000 -0.008 0.000 1.025 107 A HN 0.854 nan 8.150 nan 0.000 0.490 108 A N 0.555 123.340 122.820 -0.058 0.000 2.366 108 A HA 0.582 4.901 4.320 -0.001 0.000 0.249 108 A C 0.738 178.249 177.584 -0.121 0.000 1.084 108 A CA 0.226 52.219 52.037 -0.073 0.000 0.794 108 A CB -0.117 18.852 19.000 -0.052 0.000 1.034 108 A HN 2.108 nan 8.150 nan 0.000 0.491 109 A N 0.276 123.015 122.820 -0.134 0.000 2.340 109 A HA 0.764 5.084 4.320 -0.001 0.000 0.268 109 A C 0.767 178.252 177.584 -0.165 0.000 1.100 109 A CA 0.509 52.410 52.037 -0.227 0.000 0.803 109 A CB 0.195 19.105 19.000 -0.150 0.000 1.043 109 A HN 2.672 nan 8.150 nan 0.000 0.488 110 G N -0.501 108.108 108.800 -0.318 0.000 2.339 110 G HA2 0.386 4.346 3.960 -0.001 0.000 0.275 110 G HA3 0.386 4.346 3.960 -0.001 0.000 0.275 110 G C 0.031 174.887 174.900 -0.074 0.000 1.323 110 G CA 0.438 45.505 45.100 -0.054 0.000 0.927 110 G HN 1.619 nan 8.290 nan 0.000 0.486 111 T N -2.002 112.579 114.554 0.045 0.000 3.266 111 T HA 0.496 4.845 4.350 -0.001 0.000 0.278 111 T C 1.185 175.892 174.700 0.011 0.000 1.010 111 T CA 1.052 63.181 62.100 0.048 0.000 0.909 111 T CB 0.631 69.555 68.868 0.094 0.000 1.122 111 T HN 1.676 nan 8.240 nan 0.000 0.536 112 G N 2.581 111.373 108.800 -0.014 0.000 3.008 112 G HA2 0.439 4.399 3.960 -0.001 0.000 0.272 112 G HA3 0.439 4.399 3.960 -0.001 0.000 0.272 112 G C 0.163 175.053 174.900 -0.017 0.000 0.764 112 G CA -0.136 44.954 45.100 -0.016 0.000 2.029 112 G HN 0.696 nan 8.290 nan 0.000 0.587 113 T N -3.052 111.498 114.554 -0.007 0.000 2.864 113 T HA 0.484 4.833 4.350 -0.001 0.000 0.299 113 T C 1.229 175.930 174.700 0.001 0.000 1.166 113 T CA 0.092 62.192 62.100 -0.001 0.000 1.007 113 T CB 1.610 70.481 68.868 0.005 0.000 1.219 113 T HN 0.168 nan 8.240 nan 0.000 0.506 114 T N -2.614 111.941 114.554 0.001 0.000 3.085 114 T HA 0.010 4.359 4.350 -0.001 0.000 0.263 114 T C 1.497 176.202 174.700 0.009 0.000 1.127 114 T CA 0.692 62.791 62.100 -0.001 0.000 1.103 114 T CB -0.555 68.310 68.868 -0.006 0.000 0.921 114 T HN 0.694 nan 8.240 nan 0.000 0.510 115 C N 0.596 119.905 119.300 0.016 0.000 3.336 115 C HA 0.672 5.131 4.460 -0.001 0.000 0.291 115 C C 2.060 177.066 174.990 0.027 0.000 1.363 115 C CA 0.097 59.129 59.018 0.024 0.000 1.737 115 C CB -1.009 26.749 27.740 0.030 0.000 2.274 115 C HN 0.880 nan 8.230 nan 0.000 0.663 116 G N 1.527 110.342 108.800 0.025 0.000 2.157 116 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.248 116 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.248 116 G C 0.185 175.116 174.900 0.051 0.000 0.979 116 G CA 0.519 45.639 45.100 0.033 0.000 0.650 116 G HN 0.588 nan 8.290 nan 0.000 0.529 117 S N -0.447 115.283 115.700 0.049 0.000 2.579 117 S HA 0.441 4.911 4.470 -0.001 0.000 0.275 117 S C 0.038 174.695 174.600 0.094 0.000 1.345 117 S CA -0.286 57.958 58.200 0.073 0.000 1.031 117 S CB 0.897 64.131 63.200 0.057 0.000 0.892 117 S HN 0.539 nan 8.310 nan 0.000 0.529 118 Y N 1.880 122.175 120.300 -0.008 0.000 2.304 118 Y HA 0.457 5.007 4.550 -0.001 0.000 0.327 118 Y C 0.256 176.119 175.900 -0.061 0.000 1.209 118 Y CA -0.858 57.222 58.100 -0.033 0.000 1.299 118 Y CB 0.344 38.781 38.460 -0.039 0.000 1.249 118 Y HN 0.875 nan 8.280 nan 0.000 0.519 119 C N 4.232 122.999 119.300 -0.889 0.000 3.173 119 C HA 0.581 5.040 4.460 -0.001 0.000 0.310 119 C C -1.142 173.146 174.990 -1.170 0.000 1.306 119 C CA -1.120 57.366 59.018 -0.886 0.000 1.426 119 C CB 1.698 29.065 27.740 -0.621 0.000 1.800 119 C HN 0.879 nan 8.230 nan 0.000 0.470 120 N N 1.269 119.455 118.700 -0.857 0.000 2.727 120 N HA 0.398 5.137 4.740 -0.001 0.000 0.252 120 N C -2.200 173.028 175.510 -0.471 0.000 1.283 120 N CA -1.555 51.181 53.050 -0.523 0.000 0.782 120 N CB 1.502 39.855 38.487 -0.224 0.000 1.199 120 N HN 0.439 nan 8.380 nan 0.000 0.520 121 P HA -0.031 nan 4.420 nan 0.000 0.216 121 P C 1.299 178.486 177.300 -0.188 0.000 1.150 121 P CA 1.141 64.083 63.100 -0.264 0.000 0.837 121 P CB 0.197 31.828 31.700 -0.116 0.000 0.786 122 G N -0.795 107.914 108.800 -0.152 0.000 2.448 122 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 122 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 122 G C 1.369 176.208 174.900 -0.102 0.000 1.127 122 G CA 0.628 45.664 45.100 -0.107 0.000 0.766 122 G HN 0.247 nan 8.290 nan 0.000 0.552 123 N N 0.061 118.688 118.700 -0.121 0.000 2.205 123 N HA 0.098 4.837 4.740 -0.001 0.000 0.201 123 N C 0.388 175.845 175.510 -0.088 0.000 1.128 123 N CA -0.203 52.794 53.050 -0.088 0.000 0.867 123 N CB 0.259 38.707 38.487 -0.065 0.000 0.996 123 N HN 0.254 nan 8.380 nan 0.000 0.503 124 R N 0.664 121.072 120.500 -0.154 0.000 3.422 124 R HA -0.173 4.166 4.340 -0.001 0.000 0.267 124 R C -1.034 175.310 176.300 0.074 0.000 1.074 124 R CA 0.647 56.668 56.100 -0.131 0.000 0.718 124 R CB -2.287 27.924 30.300 -0.149 0.000 1.157 124 R HN 0.405 nan 8.270 nan 0.000 0.440 125 E N 0.347 120.428 120.200 -0.199 0.000 2.113 125 E HA 0.312 4.661 4.350 -0.001 0.000 0.273 125 E C -0.701 175.645 176.600 -0.425 0.000 0.924 125 E CA -0.408 55.937 56.400 -0.093 0.000 0.764 125 E CB 0.649 30.319 29.700 -0.050 0.000 1.104 125 E HN 0.104 nan 8.360 nan 0.000 0.406 126 F N 4.120 124.199 119.950 0.215 0.000 2.550 126 F HA 0.248 4.775 4.527 -0.001 0.000 0.348 126 F C -1.627 174.251 175.800 0.129 0.000 1.219 126 F CA -1.859 56.239 58.000 0.162 0.000 1.203 126 F CB 1.355 40.498 39.000 0.238 0.000 1.436 126 F HN 0.377 nan 8.300 nan 0.000 0.541 127 P HA -0.138 nan 4.420 nan 0.000 0.226 127 P C 1.321 178.694 177.300 0.122 0.000 1.153 127 P CA 0.958 64.157 63.100 0.166 0.000 0.777 127 P CB 0.303 32.092 31.700 0.148 0.000 0.794 128 A N -0.480 122.407 122.820 0.112 0.000 2.167 128 A HA 0.040 4.360 4.320 -0.001 0.000 0.214 128 A C 2.172 179.758 177.584 0.002 0.000 1.151 128 A CA 0.790 52.860 52.037 0.056 0.000 0.735 128 A CB -1.054 17.972 19.000 0.044 0.000 0.802 128 A HN 0.068 nan 8.150 nan 0.000 0.467 129 V N 0.594 120.488 119.914 -0.034 0.000 2.341 129 V HA 0.033 4.153 4.120 -0.001 0.000 0.240 129 V C -1.321 174.719 176.094 -0.090 0.000 1.035 129 V CA 1.120 63.313 62.300 -0.177 0.000 1.033 129 V CB -1.011 30.474 31.823 -0.564 0.000 0.678 129 V HN 0.499 nan 8.190 nan 0.000 0.464 130 P HA 0.400 nan 4.420 nan 0.000 0.293 130 P C -1.896 175.506 177.300 0.170 0.000 1.291 130 P CA -0.198 62.961 63.100 0.098 0.000 0.867 130 P CB 1.460 33.270 31.700 0.182 0.000 1.074 131 Y N -0.578 119.953 120.300 0.384 0.000 2.524 131 Y HA 0.545 5.094 4.550 -0.001 0.000 0.344 131 Y C 0.767 176.954 175.900 0.478 0.000 1.012 131 Y CA -0.567 57.797 58.100 0.440 0.000 1.068 131 Y CB 2.331 41.034 38.460 0.405 0.000 1.249 131 Y HN 0.329 nan 8.280 nan 0.000 0.468 132 S N -0.340 115.757 115.700 0.662 0.000 2.811 132 S HA 0.630 5.099 4.470 -0.001 0.000 0.311 132 S C 0.837 175.770 174.600 0.555 0.000 1.152 132 S CA -0.228 58.246 58.200 0.456 0.000 0.864 132 S CB 1.480 64.770 63.200 0.151 0.000 1.226 132 S HN 0.765 nan 8.310 nan 0.000 0.541 133 A N 0.782 123.783 122.820 0.303 0.000 1.986 133 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 133 A C 1.601 179.466 177.584 0.468 0.000 1.171 133 A CA 1.997 54.238 52.037 0.341 0.000 0.640 133 A CB -0.876 18.195 19.000 0.117 0.000 0.811 133 A HN 0.914 nan 8.150 nan 0.000 0.451 134 W N 0.036 121.438 121.300 0.169 0.000 3.077 134 W HA 0.220 4.880 4.660 -0.001 0.000 0.245 134 W C -0.327 176.227 176.519 0.058 0.000 1.316 134 W CA -0.043 57.361 57.345 0.099 0.000 1.537 134 W CB -0.980 28.505 29.460 0.043 0.000 1.131 134 W HN 0.261 nan 8.180 nan 0.000 0.695 135 D N -0.053 120.571 120.400 0.374 0.000 2.328 135 D HA 0.091 4.731 4.640 -0.001 0.000 0.221 135 D C -0.555 175.443 176.300 -0.503 0.000 1.072 135 D CA 0.339 54.286 54.000 -0.088 0.000 0.850 135 D CB -0.197 40.534 40.800 -0.114 0.000 0.922 135 D HN 0.026 nan 8.370 nan 0.000 0.516 136 F N 0.607 120.605 119.950 0.080 0.000 2.556 136 F HA 0.296 4.822 4.527 -0.001 0.000 0.327 136 F C 0.886 176.723 175.800 0.063 0.000 1.059 136 F CA -1.244 56.779 58.000 0.039 0.000 0.953 136 F CB 0.915 39.948 39.000 0.054 0.000 1.227 136 F HN -0.376 nan 8.300 nan 0.000 0.478 137 N N 1.425 120.265 118.700 0.233 0.000 2.518 137 N HA 0.099 4.838 4.740 -0.001 0.000 0.266 137 N C -0.137 175.475 175.510 0.171 0.000 1.196 137 N CA 0.334 53.487 53.050 0.172 0.000 0.947 137 N CB 1.329 39.906 38.487 0.150 0.000 1.098 137 N HN 0.763 nan 8.380 nan 0.000 0.450 138 D N 0.119 120.599 120.400 0.133 0.000 2.662 138 D HA 0.137 4.777 4.640 -0.001 0.000 0.132 138 D C 1.568 177.916 176.300 0.080 0.000 1.465 138 D CA 0.467 54.528 54.000 0.102 0.000 1.524 138 D CB -0.665 40.197 40.800 0.103 0.000 1.871 138 D HN 0.419 nan 8.370 nan 0.000 0.213 139 G N 1.000 109.844 108.800 0.075 0.000 2.475 139 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.220 139 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.220 139 G C 1.543 176.479 174.900 0.060 0.000 1.125 139 G CA 1.387 46.522 45.100 0.058 0.000 0.755 139 G HN 0.341 nan 8.290 nan 0.000 0.565 140 K N -0.352 120.094 120.400 0.078 0.000 2.063 140 K HA -0.092 4.228 4.320 -0.001 0.000 0.208 140 K C 1.391 178.052 176.600 0.102 0.000 1.048 140 K CA 0.772 57.115 56.287 0.093 0.000 0.928 140 K CB -0.346 32.226 32.500 0.119 0.000 0.713 140 K HN 0.362 nan 8.250 nan 0.000 0.442 141 C N 2.204 121.561 119.300 0.094 0.000 2.632 141 C HA 0.217 4.677 4.460 -0.001 0.000 0.415 141 C C 0.764 175.788 174.990 0.057 0.000 1.332 141 C CA -0.623 58.445 59.018 0.083 0.000 1.874 141 C CB 0.205 27.986 27.740 0.069 0.000 2.596 141 C HN 0.316 nan 8.230 nan 0.000 0.590 142 K N 3.575 124.006 120.400 0.051 0.000 2.373 142 K HA 0.133 4.453 4.320 -0.001 0.000 0.202 142 K C 0.937 177.549 176.600 0.020 0.000 1.025 142 K CA 0.205 56.509 56.287 0.028 0.000 1.115 142 K CB -0.064 32.445 32.500 0.016 0.000 0.858 142 K HN 0.933 nan 8.250 nan 0.000 0.525 143 T N -2.667 111.900 114.554 0.021 0.000 2.913 143 T HA 0.478 4.827 4.350 -0.001 0.000 0.287 143 T C 1.427 176.132 174.700 0.008 0.000 1.008 143 T CA -0.205 61.902 62.100 0.012 0.000 1.067 143 T CB 1.951 70.823 68.868 0.006 0.000 0.996 143 T HN 0.006 nan 8.240 nan 0.000 0.513 144 A N 1.772 124.595 122.820 0.004 0.000 1.972 144 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 144 A C 2.476 180.060 177.584 0.000 0.000 1.169 144 A CA 1.693 53.731 52.037 0.003 0.000 0.635 144 A CB -1.157 17.843 19.000 0.001 0.000 0.810 144 A HN 1.120 nan 8.150 nan 0.000 0.446 145 S N -2.372 113.327 115.700 -0.002 0.000 2.528 145 S HA 0.361 4.831 4.470 -0.001 0.000 0.219 145 S C 1.565 176.160 174.600 -0.007 0.000 0.985 145 S CA 1.106 59.302 58.200 -0.007 0.000 0.914 145 S CB -0.198 62.996 63.200 -0.010 0.000 0.776 145 S HN 1.862 nan 8.310 nan 0.000 0.526 146 G N 0.485 109.285 108.800 -0.002 0.000 2.184 146 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.264 146 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.264 146 G C 0.387 175.283 174.900 -0.006 0.000 0.975 146 G CA 0.057 45.159 45.100 0.002 0.000 0.642 146 G HN 1.118 nan 8.290 nan 0.000 0.536 147 G N -0.873 107.916 108.800 -0.017 0.000 2.521 147 G HA2 0.653 4.612 3.960 -0.001 0.000 0.323 147 G HA3 0.653 4.612 3.960 -0.001 0.000 0.323 147 G C 0.079 174.955 174.900 -0.040 0.000 1.211 147 G CA -1.027 44.053 45.100 -0.033 0.000 0.979 147 G HN 0.612 nan 8.290 nan 0.000 0.490 148 I N 0.723 121.252 120.570 -0.068 0.000 2.505 148 I HA 0.075 4.244 4.170 -0.001 0.000 0.287 148 I C 0.869 176.945 176.117 -0.067 0.000 1.104 148 I CA 0.306 61.539 61.300 -0.112 0.000 1.387 148 I CB 1.015 38.877 38.000 -0.230 0.000 1.404 148 I HN 0.691 nan 8.210 nan 0.000 0.528 149 E N 2.940 123.111 120.200 -0.049 0.000 2.340 149 E HA 0.066 4.415 4.350 -0.001 0.000 0.198 149 E C 0.328 176.938 176.600 0.016 0.000 0.961 149 E CA 0.177 56.573 56.400 -0.007 0.000 0.905 149 E CB 0.676 30.375 29.700 -0.002 0.000 0.884 149 E HN 0.516 nan 8.360 nan 0.000 0.491 150 S N -0.672 115.021 115.700 -0.013 0.000 2.677 150 S HA 0.228 4.698 4.470 -0.001 0.000 0.283 150 S C -0.597 173.994 174.600 -0.015 0.000 1.159 150 S CA -0.623 57.597 58.200 0.033 0.000 1.001 150 S CB 0.420 63.639 63.200 0.032 0.000 1.032 150 S HN 0.145 nan 8.310 nan 0.000 0.487 151 Y N 3.421 123.723 120.300 0.004 0.000 2.578 151 Y HA 0.087 4.636 4.550 -0.001 0.000 0.297 151 Y C 2.118 178.011 175.900 -0.012 0.000 1.176 151 Y CA 0.495 58.589 58.100 -0.010 0.000 1.315 151 Y CB 0.057 38.505 38.460 -0.019 0.000 1.031 151 Y HN 0.664 nan 8.280 nan 0.000 0.524 152 N N 0.176 118.941 118.700 0.108 0.000 2.494 152 N HA -0.108 4.632 4.740 -0.001 0.000 0.182 152 N C -0.518 175.023 175.510 0.052 0.000 1.076 152 N CA 0.458 53.551 53.050 0.072 0.000 0.908 152 N CB 0.077 38.601 38.487 0.061 0.000 0.967 152 N HN 0.064 nan 8.380 nan 0.000 0.449 153 D N -0.613 119.808 120.400 0.035 0.000 2.460 153 D HA 0.268 4.908 4.640 -0.001 0.000 0.232 153 D C -2.071 174.242 176.300 0.021 0.000 1.079 153 D CA -2.440 51.598 54.000 0.064 0.000 0.864 153 D CB 1.448 42.293 40.800 0.075 0.000 1.048 153 D HN 0.003 nan 8.370 nan 0.000 0.523 154 P HA -0.114 nan 4.420 nan 0.000 0.219 154 P C 0.753 177.890 177.300 -0.272 0.000 1.146 154 P CA 0.947 63.930 63.100 -0.195 0.000 0.808 154 P CB 0.077 31.637 31.700 -0.233 0.000 0.779 155 Y N -0.090 120.231 120.300 0.036 0.000 2.200 155 Y HA -0.178 4.371 4.550 -0.001 0.000 0.290 155 Y C 2.576 178.498 175.900 0.037 0.000 1.137 155 Y CA 1.441 59.639 58.100 0.163 0.000 1.163 155 Y CB -0.903 37.684 38.460 0.213 0.000 0.988 155 Y HN 0.017 nan 8.280 nan 0.000 0.518 156 Q N -0.668 119.209 119.800 0.127 0.000 2.119 156 Q HA -0.134 4.206 4.340 -0.001 0.000 0.201 156 Q C 2.341 178.293 176.000 -0.080 0.000 0.972 156 Q CA 1.508 57.328 55.803 0.028 0.000 0.847 156 Q CB -0.265 28.458 28.738 -0.026 0.000 0.903 156 Q HN 0.329 nan 8.270 nan 0.000 0.433 157 V N 0.951 120.751 119.914 -0.189 0.000 2.469 157 V HA -0.271 3.848 4.120 -0.001 0.000 0.251 157 V C 1.989 177.994 176.094 -0.149 0.000 1.064 157 V CA 1.874 64.016 62.300 -0.263 0.000 1.066 157 V CB -0.387 31.204 31.823 -0.387 0.000 0.667 157 V HN 0.288 nan 8.190 nan 0.000 0.461 158 R N -0.640 119.697 120.500 -0.272 0.000 2.189 158 R HA 0.027 4.366 4.340 -0.001 0.000 0.203 158 R C 1.424 177.702 176.300 -0.036 0.000 1.012 158 R CA 0.889 56.801 56.100 -0.312 0.000 1.015 158 R CB 0.016 29.695 30.300 -1.035 0.000 0.938 158 R HN 0.456 nan 8.270 nan 0.000 0.472 159 D N -0.888 119.554 120.400 0.071 0.000 2.417 159 D HA 0.090 4.729 4.640 -0.001 0.000 0.207 159 D C 0.247 176.612 176.300 0.109 0.000 1.075 159 D CA 0.239 54.338 54.000 0.166 0.000 0.851 159 D CB 0.398 41.358 40.800 0.266 0.000 0.976 159 D HN 0.080 nan 8.370 nan 0.000 0.505 160 C N 0.707 120.043 119.300 0.059 0.000 2.354 160 C HA 0.427 4.886 4.460 -0.001 0.000 0.381 160 C C 0.448 175.442 174.990 0.007 0.000 1.240 160 C CA -0.897 58.140 59.018 0.031 0.000 2.089 160 C CB 1.221 28.963 27.740 0.003 0.000 2.234 160 C HN 0.115 nan 8.230 nan 0.000 0.544 161 Q N 0.899 120.691 119.800 -0.013 0.000 2.296 161 Q HA 0.353 4.693 4.340 -0.001 0.000 0.262 161 Q C -0.657 175.279 176.000 -0.106 0.000 0.981 161 Q CA -0.285 55.490 55.803 -0.046 0.000 0.905 161 Q CB 0.759 29.472 28.738 -0.041 0.000 1.186 161 Q HN 0.466 nan 8.270 nan 0.000 0.399 162 L N 4.616 125.729 121.223 -0.183 0.000 2.369 162 L HA 0.056 4.395 4.340 -0.001 0.000 0.279 162 L C 0.207 176.935 176.870 -0.238 0.000 1.108 162 L CA 0.093 54.765 54.840 -0.280 0.000 0.852 162 L CB 0.681 42.421 42.059 -0.531 0.000 1.169 162 L HN 0.610 nan 8.230 nan 0.000 0.452 163 V N 3.180 122.991 119.914 -0.171 0.000 5.257 163 V HA -0.207 3.912 4.120 -0.001 0.000 0.265 163 V C 1.179 177.178 176.094 -0.158 0.000 0.646 163 V CA 1.005 63.208 62.300 -0.161 0.000 0.650 163 V CB -2.758 28.946 31.823 -0.198 0.000 0.424 163 V HN 2.126 nan 8.190 nan 0.000 0.862 164 G N -0.421 108.304 108.800 -0.124 0.000 2.162 164 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 164 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 164 G C 0.037 174.881 174.900 -0.094 0.000 0.976 164 G CA 0.307 45.349 45.100 -0.097 0.000 0.655 164 G HN 1.337 nan 8.290 nan 0.000 0.533 165 L N 0.678 121.820 121.223 -0.135 0.000 2.349 165 L HA 0.435 4.775 4.340 -0.001 0.000 0.275 165 L C 1.296 178.152 176.870 -0.023 0.000 1.115 165 L CA -0.875 53.898 54.840 -0.112 0.000 0.820 165 L CB 0.944 42.812 42.059 -0.317 0.000 1.135 165 L HN 0.051 nan 8.230 nan 0.000 0.445 166 L N 2.951 124.190 121.223 0.026 0.000 2.534 166 L HA -0.019 4.321 4.340 -0.001 0.000 0.271 166 L C 0.051 177.073 176.870 0.254 0.000 1.178 166 L CA 0.238 55.109 54.840 0.050 0.000 0.907 166 L CB 0.030 41.998 42.059 -0.151 0.000 1.164 166 L HN 0.558 nan 8.230 nan 0.000 0.482 167 D N 3.897 124.456 120.400 0.266 0.000 2.313 167 D HA 0.329 4.968 4.640 -0.001 0.000 0.239 167 D C -0.227 176.218 176.300 0.243 0.000 1.142 167 D CA -0.323 53.817 54.000 0.232 0.000 0.847 167 D CB 0.803 41.691 40.800 0.146 0.000 1.082 167 D HN 0.254 nan 8.370 nan 0.000 0.480 168 L N 2.420 123.683 121.223 0.067 0.000 2.461 168 L HA 0.257 4.596 4.340 -0.001 0.000 0.272 168 L C 0.739 177.532 176.870 -0.128 0.000 1.197 168 L CA -0.584 54.105 54.840 -0.252 0.000 0.836 168 L CB 0.774 42.626 42.059 -0.344 0.000 1.105 168 L HN 0.508 nan 8.230 nan 0.000 0.477 169 A N 4.412 127.111 122.820 -0.201 0.000 2.990 169 A HA 0.153 4.473 4.320 -0.001 0.000 0.282 169 A C 1.097 178.655 177.584 -0.044 0.000 1.688 169 A CA -0.356 51.644 52.037 -0.062 0.000 1.391 169 A CB -0.380 18.590 19.000 -0.050 0.000 1.112 169 A HN 0.682 nan 8.150 nan 0.000 0.588 170 L N 0.622 121.847 121.223 0.004 0.000 2.549 170 L HA -0.094 4.246 4.340 -0.001 0.000 0.229 170 L C 2.074 178.963 176.870 0.031 0.000 1.158 170 L CA 1.553 56.406 54.840 0.021 0.000 0.842 170 L CB -0.756 41.343 42.059 0.066 0.000 0.952 170 L HN 0.848 nan 8.230 nan 0.000 0.452 171 E N 0.112 120.329 120.200 0.029 0.000 2.285 171 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 171 E C 0.368 176.957 176.600 -0.018 0.000 0.997 171 E CA 0.282 56.682 56.400 -0.000 0.000 0.845 171 E CB 0.391 30.082 29.700 -0.015 0.000 0.782 171 E HN 0.343 nan 8.360 nan 0.000 0.491 172 K N 1.286 121.675 120.400 -0.019 0.000 2.276 172 K HA 0.033 4.353 4.320 -0.001 0.000 0.283 172 K C 0.069 176.665 176.600 -0.006 0.000 1.044 172 K CA -0.461 55.812 56.287 -0.023 0.000 0.944 172 K CB 1.109 33.590 32.500 -0.031 0.000 1.012 172 K HN -0.060 nan 8.250 nan 0.000 0.472 173 D N 1.340 121.735 120.400 -0.007 0.000 2.158 173 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 173 D C 1.453 177.762 176.300 0.016 0.000 0.995 173 D CA 1.456 55.454 54.000 -0.004 0.000 0.846 173 D CB -0.116 40.681 40.800 -0.005 0.000 0.941 173 D HN 0.572 nan 8.370 nan 0.000 0.456 174 Y N 1.009 121.266 120.300 -0.072 0.000 2.145 174 Y HA -0.228 4.322 4.550 -0.001 0.000 0.286 174 Y C 2.205 178.112 175.900 0.012 0.000 1.145 174 Y CA 1.263 59.336 58.100 -0.046 0.000 1.148 174 Y CB -0.323 38.082 38.460 -0.092 0.000 0.981 174 Y HN -0.171 nan 8.280 nan 0.000 0.507 175 V N 0.639 120.592 119.914 0.065 0.000 2.307 175 V HA -0.282 3.837 4.120 -0.001 0.000 0.245 175 V C 2.345 178.415 176.094 -0.040 0.000 1.045 175 V CA 2.222 64.550 62.300 0.047 0.000 1.024 175 V CB -0.601 31.215 31.823 -0.011 0.000 0.651 175 V HN 0.324 nan 8.190 nan 0.000 0.449 176 R N 0.115 120.583 120.500 -0.054 0.000 2.105 176 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 176 R C 2.525 178.755 176.300 -0.117 0.000 1.135 176 R CA 1.796 57.852 56.100 -0.073 0.000 0.967 176 R CB -0.489 29.779 30.300 -0.054 0.000 0.861 176 R HN 0.453 nan 8.270 nan 0.000 0.442 177 S N 0.146 115.759 115.700 -0.145 0.000 2.387 177 S HA -0.040 4.429 4.470 -0.001 0.000 0.226 177 S C 1.877 176.339 174.600 -0.230 0.000 1.026 177 S CA 0.891 58.986 58.200 -0.176 0.000 0.972 177 S CB 0.008 63.105 63.200 -0.172 0.000 0.814 177 S HN 0.175 nan 8.310 nan 0.000 0.477 178 M N 1.076 120.500 119.600 -0.293 0.000 2.117 178 M HA 0.003 4.482 4.480 -0.001 0.000 0.262 178 M C 2.062 178.195 176.300 -0.279 0.000 1.065 178 M CA 1.358 56.493 55.300 -0.275 0.000 1.114 178 M CB -1.274 31.174 32.600 -0.253 0.000 1.361 178 M HN 0.300 nan 8.290 nan 0.000 0.408 179 I N 0.093 120.521 120.570 -0.236 0.000 2.179 179 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 179 I C 2.606 178.548 176.117 -0.292 0.000 1.088 179 I CA 1.257 62.367 61.300 -0.317 0.000 1.357 179 I CB -0.631 37.255 38.000 -0.190 0.000 1.051 179 I HN 0.210 nan 8.210 nan 0.000 0.409 180 A N 0.460 123.138 122.820 -0.237 0.000 1.933 180 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 180 A C 1.913 179.345 177.584 -0.253 0.000 1.175 180 A CA 2.123 54.015 52.037 -0.241 0.000 0.628 180 A CB -0.610 18.282 19.000 -0.179 0.000 0.814 180 A HN 0.354 nan 8.150 nan 0.000 0.444 181 D N -1.680 118.593 120.400 -0.213 0.000 2.117 181 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 181 D C 1.653 177.857 176.300 -0.158 0.000 0.987 181 D CA 1.569 55.465 54.000 -0.174 0.000 0.829 181 D CB -0.483 40.240 40.800 -0.129 0.000 0.961 181 D HN 0.716 nan 8.370 nan 0.000 0.460 182 Y N 1.228 121.316 120.300 -0.352 0.000 2.114 182 Y HA -0.183 4.366 4.550 -0.001 0.000 0.284 182 Y C 2.165 177.895 175.900 -0.284 0.000 1.143 182 Y CA 1.292 59.181 58.100 -0.351 0.000 1.135 182 Y CB -0.210 37.849 38.460 -0.669 0.000 0.980 182 Y HN -0.104 nan 8.280 nan 0.000 0.499 183 L N 0.485 121.359 121.223 -0.582 0.000 2.083 183 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 183 L C 2.083 178.759 176.870 -0.324 0.000 1.083 183 L CA 1.217 55.653 54.840 -0.674 0.000 0.752 183 L CB -0.705 40.869 42.059 -0.809 0.000 0.899 183 L HN 0.335 nan 8.230 nan 0.000 0.433 184 N N 0.346 118.842 118.700 -0.340 0.000 2.244 184 N HA -0.182 4.557 4.740 -0.001 0.000 0.183 184 N C 1.757 177.129 175.510 -0.229 0.000 1.016 184 N CA 1.014 53.820 53.050 -0.408 0.000 0.866 184 N CB -0.126 37.902 38.487 -0.764 0.000 0.980 184 N HN 0.326 nan 8.380 nan 0.000 0.430 185 K N 1.094 121.396 120.400 -0.164 0.000 2.063 185 K HA -0.071 4.249 4.320 -0.001 0.000 0.208 185 K C 1.963 178.549 176.600 -0.022 0.000 1.048 185 K CA 0.888 57.141 56.287 -0.056 0.000 0.928 185 K CB -0.102 32.383 32.500 -0.025 0.000 0.713 185 K HN 0.089 nan 8.250 nan 0.000 0.442 186 L N 0.757 121.932 121.223 -0.080 0.000 2.046 186 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 186 L C 2.451 179.353 176.870 0.052 0.000 1.077 186 L CA 1.087 55.930 54.840 0.006 0.000 0.747 186 L CB -0.376 41.667 42.059 -0.027 0.000 0.896 186 L HN 0.221 nan 8.230 nan 0.000 0.432 187 I N -0.012 120.588 120.570 0.050 0.000 2.163 187 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 187 I C 2.030 178.199 176.117 0.088 0.000 1.085 187 I CA 1.354 62.675 61.300 0.034 0.000 1.347 187 I CB -0.401 37.627 38.000 0.048 0.000 1.044 187 I HN 0.268 nan 8.210 nan 0.000 0.408 188 D N 0.775 121.242 120.400 0.112 0.000 2.178 188 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 188 D C 2.198 178.598 176.300 0.167 0.000 0.974 188 D CA 1.131 55.224 54.000 0.156 0.000 0.841 188 D CB -0.172 40.724 40.800 0.161 0.000 0.953 188 D HN 0.340 nan 8.370 nan 0.000 0.478 189 I N -0.405 120.255 120.570 0.149 0.000 2.361 189 I HA -0.109 4.061 4.170 -0.001 0.000 0.251 189 I C 1.661 177.894 176.117 0.193 0.000 1.133 189 I CA 1.389 62.791 61.300 0.169 0.000 1.413 189 I CB 0.055 38.163 38.000 0.181 0.000 1.073 189 I HN 0.191 nan 8.210 nan 0.000 0.424 190 G N 0.355 109.250 108.800 0.159 0.000 2.321 190 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.174 190 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.174 190 G C 0.265 175.152 174.900 -0.022 0.000 1.008 190 G CA -0.078 45.129 45.100 0.177 0.000 0.739 190 G HN 0.219 nan 8.290 nan 0.000 0.502 191 V N -0.439 119.409 119.914 -0.111 0.000 2.843 191 V HA 0.709 4.829 4.120 -0.001 0.000 0.305 191 V C 1.268 177.138 176.094 -0.374 0.000 1.065 191 V CA 1.053 63.187 62.300 -0.277 0.000 1.116 191 V CB 1.441 33.081 31.823 -0.305 0.000 0.968 191 V HN 1.297 nan 8.190 nan 0.000 0.487 192 A N 3.077 125.587 122.820 -0.516 0.000 2.147 192 A HA 0.749 5.068 4.320 -0.001 0.000 0.211 192 A C 1.235 178.587 177.584 -0.387 0.000 1.160 192 A CA 0.759 52.473 52.037 -0.538 0.000 0.781 192 A CB -0.427 18.284 19.000 -0.481 0.000 0.842 192 A HN 2.148 nan 8.150 nan 0.000 0.475 193 G N -2.096 106.393 108.800 -0.518 0.000 2.321 193 G HA2 0.460 4.419 3.960 -0.001 0.000 0.296 193 G HA3 0.460 4.419 3.960 -0.001 0.000 0.296 193 G C -1.625 172.846 174.900 -0.714 0.000 1.287 193 G CA -0.758 44.116 45.100 -0.377 0.000 0.846 193 G HN 0.221 nan 8.290 nan 0.000 0.508 194 F N -0.103 119.835 119.950 -0.020 0.000 2.581 194 F HA 0.626 5.153 4.527 -0.001 0.000 0.311 194 F C 0.320 175.656 175.800 -0.774 0.000 1.113 194 F CA -0.881 56.967 58.000 -0.253 0.000 0.935 194 F CB 2.561 41.426 39.000 -0.224 0.000 1.232 194 F HN 0.455 nan 8.300 nan 0.000 0.445 195 R N 4.137 124.204 120.500 -0.720 0.000 2.216 195 R HA 0.474 4.814 4.340 -0.001 0.000 0.332 195 R C -0.988 175.119 176.300 -0.322 0.000 1.056 195 R CA -0.242 55.262 56.100 -0.995 0.000 0.901 195 R CB 0.312 30.205 30.300 -0.678 0.000 1.039 195 R HN 0.736 nan 8.270 nan 0.000 0.456 196 I N 4.648 125.065 120.570 -0.254 0.000 2.294 196 I HA 0.024 4.193 4.170 -0.001 0.000 0.295 196 I C 0.252 176.359 176.117 -0.016 0.000 1.098 196 I CA -0.467 60.777 61.300 -0.093 0.000 1.277 196 I CB 0.641 38.593 38.000 -0.080 0.000 1.434 196 I HN 0.620 nan 8.210 nan 0.000 0.498 197 D N 5.790 126.226 120.400 0.060 0.000 2.472 197 D HA 0.184 4.823 4.640 -0.001 0.000 0.237 197 D C 0.976 177.363 176.300 0.144 0.000 1.141 197 D CA 0.696 54.785 54.000 0.149 0.000 0.875 197 D CB 0.750 41.710 40.800 0.266 0.000 1.192 197 D HN 0.786 nan 8.370 nan 0.000 0.450 198 A N 2.682 125.606 122.820 0.173 0.000 2.822 198 A HA -0.239 4.080 4.320 -0.001 0.000 0.287 198 A C 1.842 179.524 177.584 0.164 0.000 1.479 198 A CA 1.178 53.362 52.037 0.245 0.000 0.779 198 A CB -2.117 17.071 19.000 0.314 0.000 1.022 198 A HN 0.446 nan 8.150 nan 0.000 0.532 199 S N -0.701 115.011 115.700 0.019 0.000 2.399 199 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 199 S C 1.795 176.276 174.600 -0.197 0.000 1.022 199 S CA 1.501 59.645 58.200 -0.092 0.000 0.983 199 S CB -0.148 62.907 63.200 -0.240 0.000 0.803 199 S HN 0.836 nan 8.310 nan 0.000 0.480 200 K N 0.698 120.926 120.400 -0.287 0.000 2.211 200 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 200 K C 1.142 177.508 176.600 -0.391 0.000 1.047 200 K CA 1.206 57.279 56.287 -0.358 0.000 0.935 200 K CB -0.117 32.136 32.500 -0.413 0.000 0.728 200 K HN 0.477 nan 8.250 nan 0.000 0.452 201 H N -0.681 118.357 119.070 -0.053 0.000 2.533 201 H HA 0.165 4.721 4.556 -0.001 0.000 0.271 201 H C 0.050 175.317 175.328 -0.102 0.000 1.000 201 H CA 0.349 56.348 56.048 -0.083 0.000 1.149 201 H CB 0.107 29.861 29.762 -0.013 0.000 1.375 201 H HN 0.181 nan 8.280 nan 0.000 0.582 202 M N -0.344 119.247 119.600 -0.015 0.000 2.602 202 M HA 0.194 4.674 4.480 -0.001 0.000 0.312 202 M C -0.968 175.295 176.300 -0.063 0.000 1.181 202 M CA -0.870 54.430 55.300 0.000 0.000 0.910 202 M CB 2.378 35.043 32.600 0.108 0.000 1.723 202 M HN 0.000 nan 8.290 nan 0.000 0.459 203 W N 2.277 123.598 121.300 0.036 0.000 2.253 203 W HA 0.205 4.865 4.660 -0.001 0.000 0.322 203 W C -1.761 174.719 176.519 -0.064 0.000 1.342 203 W CA -0.936 56.382 57.345 -0.046 0.000 1.218 203 W CB -0.249 29.171 29.460 -0.068 0.000 1.205 203 W HN 0.489 nan 8.180 nan 0.000 0.551 204 P HA -0.225 nan 4.420 nan 0.000 0.216 204 P C 1.671 178.979 177.300 0.013 0.000 1.154 204 P CA 2.518 65.531 63.100 -0.144 0.000 0.865 204 P CB 0.087 31.539 31.700 -0.413 0.000 0.789 205 G N -1.046 107.784 108.800 0.050 0.000 2.484 205 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 205 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 205 G C 1.142 176.068 174.900 0.044 0.000 1.130 205 G CA 0.488 45.605 45.100 0.029 0.000 0.784 205 G HN 0.179 nan 8.290 nan 0.000 0.543 206 D N 0.796 121.257 120.400 0.101 0.000 2.123 206 D HA -0.031 4.609 4.640 -0.001 0.000 0.200 206 D C 2.569 178.904 176.300 0.058 0.000 0.976 206 D CA 0.291 54.342 54.000 0.084 0.000 0.831 206 D CB -0.103 40.784 40.800 0.144 0.000 0.974 206 D HN 0.341 nan 8.370 nan 0.000 0.469 207 I N 1.037 121.655 120.570 0.080 0.000 2.163 207 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 207 I C 2.468 178.598 176.117 0.023 0.000 1.085 207 I CA 1.130 62.464 61.300 0.055 0.000 1.347 207 I CB -0.233 37.833 38.000 0.109 0.000 1.044 207 I HN -0.032 nan 8.210 nan 0.000 0.408 208 K N 1.334 121.752 120.400 0.029 0.000 2.063 208 K HA -0.228 4.091 4.320 -0.001 0.000 0.208 208 K C 2.183 178.780 176.600 -0.004 0.000 1.048 208 K CA 1.683 57.977 56.287 0.012 0.000 0.928 208 K CB -0.133 32.376 32.500 0.015 0.000 0.713 208 K HN 0.328 nan 8.250 nan 0.000 0.442 209 A N 0.485 123.302 122.820 -0.004 0.000 1.969 209 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 209 A C 2.183 179.748 177.584 -0.032 0.000 1.169 209 A CA 1.424 53.451 52.037 -0.016 0.000 0.635 209 A CB -0.394 18.597 19.000 -0.015 0.000 0.810 209 A HN 0.184 nan 8.150 nan 0.000 0.445 210 V N 0.103 119.993 119.914 -0.040 0.000 2.323 210 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 210 V C 2.502 178.547 176.094 -0.082 0.000 1.041 210 V CA 1.759 64.015 62.300 -0.073 0.000 1.025 210 V CB -0.705 31.062 31.823 -0.093 0.000 0.656 210 V HN 0.575 nan 8.190 nan 0.000 0.451 211 L N -0.109 121.076 121.223 -0.063 0.000 2.191 211 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 211 L C 2.131 178.979 176.870 -0.037 0.000 1.103 211 L CA 1.283 56.089 54.840 -0.057 0.000 0.769 211 L CB -0.706 41.329 42.059 -0.039 0.000 0.908 211 L HN 0.353 nan 8.230 nan 0.000 0.438 212 D N 0.247 120.630 120.400 -0.028 0.000 2.350 212 D HA -0.113 4.527 4.640 -0.001 0.000 0.216 212 D C 1.806 178.098 176.300 -0.012 0.000 0.968 212 D CA 0.963 54.953 54.000 -0.015 0.000 0.894 212 D CB 0.075 40.868 40.800 -0.012 0.000 0.909 212 D HN 0.326 nan 8.370 nan 0.000 0.520 213 K N -0.190 120.194 120.400 -0.028 0.000 2.404 213 K HA 0.159 4.479 4.320 -0.001 0.000 0.194 213 K C 0.548 177.143 176.600 -0.009 0.000 1.023 213 K CA -0.042 56.232 56.287 -0.022 0.000 1.094 213 K CB 0.688 33.155 32.500 -0.055 0.000 0.841 213 K HN 0.078 nan 8.250 nan 0.000 0.523 214 L N 1.666 122.880 121.223 -0.015 0.000 2.349 214 L HA 0.159 4.498 4.340 -0.001 0.000 0.275 214 L C 0.568 177.506 176.870 0.113 0.000 1.115 214 L CA -0.437 54.398 54.840 -0.009 0.000 0.820 214 L CB 0.470 42.519 42.059 -0.016 0.000 1.135 214 L HN 0.216 nan 8.230 nan 0.000 0.445 215 H N 1.716 120.775 119.070 -0.018 0.000 2.836 215 H HA 0.041 4.596 4.556 -0.001 0.000 0.368 215 H C -0.111 175.204 175.328 -0.021 0.000 1.164 215 H CA -0.831 55.208 56.048 -0.015 0.000 1.425 215 H CB 0.637 30.394 29.762 -0.009 0.000 1.414 215 H HN 0.528 nan 8.280 nan 0.000 0.614 216 N N 1.092 119.846 118.700 0.090 0.000 2.444 216 N HA 0.049 4.789 4.740 -0.001 0.000 0.255 216 N C 0.033 175.551 175.510 0.012 0.000 1.255 216 N CA -0.242 52.821 53.050 0.022 0.000 0.933 216 N CB 0.590 39.078 38.487 0.001 0.000 1.143 216 N HN 0.320 nan 8.380 nan 0.000 0.453 217 L N 1.005 122.180 121.223 -0.080 0.000 2.473 217 L HA 0.065 4.404 4.340 -0.001 0.000 0.268 217 L C 1.201 178.114 176.870 0.072 0.000 1.215 217 L CA -0.317 54.425 54.840 -0.164 0.000 0.823 217 L CB 0.131 41.782 42.059 -0.680 0.000 1.099 217 L HN 0.491 nan 8.230 nan 0.000 0.483 218 N N 0.853 119.695 118.700 0.237 0.000 2.452 218 N HA -0.037 4.703 4.740 -0.001 0.000 0.266 218 N C 0.835 176.530 175.510 0.309 0.000 1.175 218 N CA 0.105 53.325 53.050 0.283 0.000 0.945 218 N CB 1.217 39.935 38.487 0.385 0.000 1.063 218 N HN 0.667 nan 8.380 nan 0.000 0.472 219 T N 0.507 115.127 114.554 0.110 0.000 3.160 219 T HA 0.020 4.369 4.350 -0.001 0.000 0.257 219 T C 1.152 175.794 174.700 -0.097 0.000 1.147 219 T CA 0.226 62.358 62.100 0.054 0.000 1.064 219 T CB -0.036 68.837 68.868 0.008 0.000 0.949 219 T HN 0.359 nan 8.240 nan 0.000 0.526 220 N N 0.524 119.061 118.700 -0.272 0.000 2.309 220 N HA -0.025 4.715 4.740 -0.001 0.000 0.182 220 N C 0.776 175.862 175.510 -0.707 0.000 1.018 220 N CA 1.003 53.665 53.050 -0.646 0.000 0.876 220 N CB -0.107 37.661 38.487 -1.197 0.000 0.972 220 N HN 0.661 nan 8.380 nan 0.000 0.434 221 W N -1.305 119.921 121.300 -0.124 0.000 2.661 221 W HA 0.298 4.958 4.660 0.000 0.000 0.288 221 W C -0.310 175.868 176.519 -0.568 0.000 1.014 221 W CA -0.258 56.849 57.345 -0.397 0.000 1.396 221 W CB 0.099 29.181 29.460 -0.630 0.000 0.963 221 W HN -0.181 nan 8.180 nan 0.000 0.584 222 F N 1.003 121.041 119.950 0.146 0.000 2.561 222 F HA 0.500 5.027 4.527 -0.001 0.000 0.321 222 F C -1.961 173.858 175.800 0.032 0.000 1.065 222 F CA -2.605 55.443 58.000 0.080 0.000 0.934 222 F CB 0.317 39.362 39.000 0.075 0.000 1.215 222 F HN -0.475 nan 8.300 nan 0.000 0.471 223 P HA 0.129 nan 4.420 nan 0.000 0.268 223 P C -0.792 176.571 177.300 0.105 0.000 1.208 223 P CA -0.309 62.858 63.100 0.111 0.000 0.777 223 P CB 0.390 32.142 31.700 0.087 0.000 0.875 224 A N 2.081 124.935 122.820 0.058 0.000 2.520 224 A HA 0.409 4.729 4.320 -0.001 0.000 0.235 224 A C 1.476 179.080 177.584 0.034 0.000 1.065 224 A CA 0.703 52.763 52.037 0.039 0.000 0.764 224 A CB -1.342 17.668 19.000 0.017 0.000 1.002 224 A HN 0.909 nan 8.150 nan 0.000 0.502 225 G N 1.146 109.959 108.800 0.022 0.000 2.143 225 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.249 225 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.249 225 G C 0.357 175.264 174.900 0.012 0.000 0.981 225 G CA 0.360 45.468 45.100 0.014 0.000 0.665 225 G HN 1.200 nan 8.290 nan 0.000 0.528 226 S N 0.727 116.434 115.700 0.013 0.000 2.499 226 S HA 0.543 5.012 4.470 -0.001 0.000 0.275 226 S C 0.730 175.297 174.600 -0.054 0.000 1.257 226 S CA -0.429 57.764 58.200 -0.012 0.000 1.050 226 S CB 0.972 64.168 63.200 -0.006 0.000 0.937 226 S HN 0.493 nan 8.310 nan 0.000 0.490 227 R N 2.909 123.383 120.500 -0.042 0.000 2.404 227 R HA 0.373 4.712 4.340 -0.001 0.000 0.291 227 R C -2.608 173.658 176.300 -0.057 0.000 1.025 227 R CA -2.133 53.944 56.100 -0.040 0.000 0.991 227 R CB 0.197 30.485 30.300 -0.020 0.000 1.053 227 R HN 0.351 nan 8.270 nan 0.000 0.479 228 P HA -0.119 nan 4.420 nan 0.000 0.266 228 P C -0.598 176.752 177.300 0.084 0.000 1.195 228 P CA 0.261 63.342 63.100 -0.032 0.000 0.768 228 P CB 0.319 32.038 31.700 0.032 0.000 0.838 229 F N 3.947 123.875 119.950 -0.038 0.000 2.538 229 F HA 0.188 4.715 4.527 -0.001 0.000 0.371 229 F C 0.036 175.892 175.800 0.093 0.000 1.087 229 F CA -0.292 57.725 58.000 0.027 0.000 1.250 229 F CB 0.314 39.374 39.000 0.101 0.000 1.110 229 F HN 0.099 nan 8.300 nan 0.000 0.570 230 I N 8.364 128.794 120.570 -0.234 0.000 2.436 230 I HA 0.271 4.441 4.170 -0.001 0.000 0.289 230 I C -0.869 175.012 176.117 -0.393 0.000 1.010 230 I CA -0.685 60.453 61.300 -0.270 0.000 1.098 230 I CB 1.234 39.165 38.000 -0.114 0.000 1.266 230 I HN 0.513 nan 8.210 nan 0.000 0.434 231 F N 3.396 123.034 119.950 -0.520 0.000 2.536 231 F HA 0.670 5.196 4.527 -0.001 0.000 0.322 231 F C -0.358 175.361 175.800 -0.136 0.000 1.144 231 F CA -0.890 56.897 58.000 -0.355 0.000 0.924 231 F CB 1.117 39.855 39.000 -0.438 0.000 1.181 231 F HN 0.349 nan 8.300 nan 0.000 0.438 232 Q N 2.702 122.526 119.800 0.041 0.000 2.257 232 Q HA 0.179 4.518 4.340 -0.001 0.000 0.255 232 Q C -0.510 175.515 176.000 0.042 0.000 0.920 232 Q CA -0.691 55.106 55.803 -0.011 0.000 0.927 232 Q CB 2.109 30.839 28.738 -0.013 0.000 1.229 232 Q HN 0.690 nan 8.270 nan 0.000 0.433 233 E N 3.192 123.415 120.200 0.038 0.000 2.070 233 E HA 0.181 4.531 4.350 -0.001 0.000 0.282 233 E C -1.374 175.254 176.600 0.047 0.000 1.104 233 E CA -0.193 56.296 56.400 0.149 0.000 0.876 233 E CB 0.473 30.280 29.700 0.178 0.000 1.055 233 E HN 0.307 nan 8.360 nan 0.000 0.401 234 V N 7.075 127.040 119.914 0.085 0.000 2.482 234 V HA 0.316 4.436 4.120 -0.001 0.000 0.295 234 V C 0.074 176.219 176.094 0.085 0.000 1.026 234 V CA -0.703 61.556 62.300 -0.068 0.000 0.856 234 V CB 1.592 33.259 31.823 -0.260 0.000 1.001 234 V HN 0.608 nan 8.190 nan 0.000 0.424 235 I N 4.368 124.875 120.570 -0.105 0.000 2.322 235 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 235 I C -0.492 175.573 176.117 -0.087 0.000 1.060 235 I CA 0.300 61.456 61.300 -0.240 0.000 1.309 235 I CB 0.852 38.536 38.000 -0.526 0.000 1.415 235 I HN 0.633 nan 8.210 nan 0.000 0.492 236 D N 7.373 127.790 120.400 0.027 0.000 2.336 236 D HA 0.233 4.873 4.640 -0.001 0.000 0.248 236 D C 0.039 176.373 176.300 0.056 0.000 1.326 236 D CA -0.389 53.627 54.000 0.027 0.000 0.973 236 D CB 1.023 41.851 40.800 0.046 0.000 1.255 236 D HN 0.389 nan 8.370 nan 0.000 0.558 237 L N 2.642 123.882 121.223 0.028 0.000 2.612 237 L HA 0.439 4.779 4.340 -0.001 0.000 0.230 237 L C 1.232 178.135 176.870 0.056 0.000 1.140 237 L CA 0.355 55.225 54.840 0.051 0.000 0.896 237 L CB -0.671 41.410 42.059 0.038 0.000 1.065 237 L HN 0.683 nan 8.230 nan 0.000 0.447 238 G N -0.870 107.958 108.800 0.046 0.000 2.707 238 G HA2 0.083 4.042 3.960 -0.001 0.000 0.686 238 G HA3 0.083 4.042 3.960 -0.001 0.000 0.686 238 G C 0.452 175.368 174.900 0.027 0.000 1.315 238 G CA -0.503 44.624 45.100 0.044 0.000 0.832 238 G HN 0.477 nan 8.290 nan 0.000 0.573 239 G N -0.479 108.335 108.800 0.024 0.000 2.305 239 G HA2 0.196 4.155 3.960 -0.001 0.000 0.287 239 G HA3 0.196 4.155 3.960 -0.001 0.000 0.287 239 G C 0.356 175.265 174.900 0.015 0.000 1.036 239 G CA 2.102 47.212 45.100 0.017 0.000 0.887 239 G HN 2.058 nan 8.290 nan 0.000 0.505 240 E N -2.450 117.760 120.200 0.016 0.000 2.450 240 E HA 0.776 5.126 4.350 -0.001 0.000 0.272 240 E C 1.080 177.695 176.600 0.024 0.000 0.967 240 E CA -0.444 55.969 56.400 0.021 0.000 0.818 240 E CB 0.713 30.422 29.700 0.014 0.000 1.401 240 E HN 0.646 nan 8.360 nan 0.000 0.450 241 A N 0.588 123.428 122.820 0.033 0.000 1.968 241 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 241 A C 1.132 178.719 177.584 0.004 0.000 1.169 241 A CA 0.671 52.722 52.037 0.024 0.000 0.638 241 A CB -0.416 18.602 19.000 0.031 0.000 0.812 241 A HN 0.469 nan 8.150 nan 0.000 0.446 242 I N 0.339 120.912 120.570 0.006 0.000 2.377 242 I HA 0.241 4.410 4.170 -0.001 0.000 0.293 242 I C -0.440 175.690 176.117 0.022 0.000 0.987 242 I CA -0.450 60.851 61.300 0.002 0.000 1.185 242 I CB 1.860 39.853 38.000 -0.013 0.000 1.341 242 I HN 0.053 nan 8.210 nan 0.000 0.455 243 K N 3.662 124.075 120.400 0.020 0.000 2.182 243 K HA 0.279 4.599 4.320 -0.001 0.000 0.262 243 K C 1.003 177.623 176.600 0.034 0.000 0.957 243 K CA -0.405 55.888 56.287 0.009 0.000 0.842 243 K CB 1.841 34.321 32.500 -0.034 0.000 1.099 243 K HN 0.714 nan 8.250 nan 0.000 0.438 244 S N 0.426 116.142 115.700 0.026 0.000 2.400 244 S HA -0.222 4.248 4.470 -0.001 0.000 0.232 244 S C 1.875 176.309 174.600 -0.276 0.000 1.025 244 S CA 1.750 59.975 58.200 0.041 0.000 0.993 244 S CB -0.445 62.834 63.200 0.131 0.000 0.808 244 S HN 0.704 nan 8.310 nan 0.000 0.478 245 S N 1.951 117.267 115.700 -0.640 0.000 2.469 245 S HA -0.110 4.360 4.470 -0.001 0.000 0.238 245 S C 1.526 175.683 174.600 -0.738 0.000 0.998 245 S CA 0.967 58.299 58.200 -1.447 0.000 0.957 245 S CB -0.645 62.111 63.200 -0.739 0.000 0.764 245 S HN 0.686 nan 8.310 nan 0.000 0.514 246 E N -0.013 119.990 120.200 -0.328 0.000 2.333 246 E HA -0.105 4.245 4.350 -0.001 0.000 0.198 246 E C 0.660 177.033 176.600 -0.379 0.000 1.007 246 E CA 1.095 57.307 56.400 -0.313 0.000 0.845 246 E CB -0.227 29.263 29.700 -0.350 0.000 0.766 246 E HN 0.818 nan 8.360 nan 0.000 0.507 247 Y N -1.783 118.441 120.300 -0.127 0.000 2.458 247 Y HA 0.084 4.634 4.550 -0.001 0.000 0.256 247 Y C 1.192 177.223 175.900 0.219 0.000 1.159 247 Y CA -0.411 57.714 58.100 0.042 0.000 1.261 247 Y CB 0.398 38.893 38.460 0.058 0.000 1.119 247 Y HN 0.006 nan 8.280 nan 0.000 0.524 248 F N -0.240 119.836 119.950 0.211 0.000 2.365 248 F HA -0.030 4.497 4.527 -0.001 0.000 0.300 248 F C 2.262 178.226 175.800 0.273 0.000 1.090 248 F CA 0.851 58.986 58.000 0.225 0.000 1.408 248 F CB -1.199 37.888 39.000 0.144 0.000 1.060 248 F HN 0.084 nan 8.300 nan 0.000 0.534 249 G N -0.571 108.444 108.800 0.358 0.000 2.534 249 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 249 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 249 G C 1.541 176.563 174.900 0.204 0.000 1.128 249 G CA 0.457 45.718 45.100 0.268 0.000 0.784 249 G HN 0.248 nan 8.290 nan 0.000 0.542 250 N N 0.236 119.050 118.700 0.190 0.000 2.388 250 N HA 0.249 4.989 4.740 -0.001 0.000 0.176 250 N C 1.074 176.557 175.510 -0.044 0.000 1.062 250 N CA 0.979 54.073 53.050 0.074 0.000 0.895 250 N CB 1.118 39.675 38.487 0.116 0.000 1.018 250 N HN 0.435 nan 8.380 nan 0.000 0.456 251 G N -0.405 108.413 108.800 0.029 0.000 2.351 251 G HA2 0.133 4.092 3.960 -0.001 0.000 0.279 251 G HA3 0.133 4.092 3.960 -0.001 0.000 0.279 251 G C -1.269 173.802 174.900 0.286 0.000 1.297 251 G CA -0.915 44.120 45.100 -0.108 0.000 0.886 251 G HN -0.048 nan 8.290 nan 0.000 0.493 252 R N -1.275 119.364 120.500 0.231 0.000 2.649 252 R HA 0.616 4.955 4.340 -0.001 0.000 0.270 252 R C -0.570 175.868 176.300 0.230 0.000 1.105 252 R CA -0.319 55.933 56.100 0.253 0.000 1.193 252 R CB 1.032 31.454 30.300 0.204 0.000 1.120 252 R HN 0.338 nan 8.270 nan 0.000 0.561 253 V N 0.378 120.437 119.914 0.242 0.000 2.709 253 V HA 0.150 4.270 4.120 -0.001 0.000 0.308 253 V C -0.047 176.173 176.094 0.210 0.000 1.062 253 V CA -1.066 61.382 62.300 0.247 0.000 0.901 253 V CB 2.037 34.067 31.823 0.345 0.000 1.003 253 V HN 0.971 nan 8.190 nan 0.000 0.425 254 T N 0.401 115.090 114.554 0.224 0.000 2.871 254 T HA 0.198 4.548 4.350 -0.001 0.000 0.296 254 T C -0.068 174.716 174.700 0.141 0.000 0.998 254 T CA -0.126 62.102 62.100 0.214 0.000 1.162 254 T CB 0.669 69.683 68.868 0.243 0.000 0.947 254 T HN 0.704 nan 8.240 nan 0.000 0.536 255 E N 2.418 122.590 120.200 -0.048 0.000 2.079 255 E HA 0.318 4.667 4.350 -0.001 0.000 0.252 255 E C -0.314 176.070 176.600 -0.361 0.000 0.992 255 E CA -0.984 55.336 56.400 -0.133 0.000 0.829 255 E CB -0.577 29.035 29.700 -0.148 0.000 1.158 255 E HN 0.672 nan 8.360 nan 0.000 0.435 256 F N 2.358 122.237 119.950 -0.118 0.000 2.502 256 F HA 0.004 4.531 4.527 -0.001 0.000 0.298 256 F C 1.715 177.398 175.800 -0.195 0.000 1.111 256 F CA 0.723 58.647 58.000 -0.127 0.000 1.445 256 F CB 0.155 39.180 39.000 0.041 0.000 1.081 256 F HN 0.375 nan 8.300 nan 0.000 0.558 257 K N -0.911 119.412 120.400 -0.129 0.000 2.209 257 K HA -0.227 4.092 4.320 -0.001 0.000 0.204 257 K C 1.745 178.091 176.600 -0.423 0.000 1.048 257 K CA 1.207 57.358 56.287 -0.226 0.000 0.940 257 K CB -0.379 31.944 32.500 -0.296 0.000 0.729 257 K HN 0.277 nan 8.250 nan 0.000 0.451 258 Y N 1.104 120.924 120.300 -0.801 0.000 2.070 258 Y HA -0.205 4.344 4.550 -0.001 0.000 0.279 258 Y C 2.426 178.209 175.900 -0.195 0.000 1.134 258 Y CA 2.055 59.743 58.100 -0.685 0.000 1.113 258 Y CB -0.703 37.357 38.460 -0.667 0.000 0.981 258 Y HN 0.033 nan 8.280 nan 0.000 0.487 259 G N -0.738 108.047 108.800 -0.024 0.000 2.422 259 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.218 259 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.218 259 G C 1.746 176.664 174.900 0.029 0.000 1.140 259 G CA 0.772 45.888 45.100 0.026 0.000 0.775 259 G HN 0.619 nan 8.290 nan 0.000 0.545 260 A N 0.989 123.835 122.820 0.044 0.000 1.858 260 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 260 A C 2.386 180.021 177.584 0.084 0.000 1.190 260 A CA 1.792 53.879 52.037 0.083 0.000 0.617 260 A CB -0.260 18.804 19.000 0.107 0.000 0.827 260 A HN 0.202 nan 8.150 nan 0.000 0.443 261 K N -0.790 119.682 120.400 0.120 0.000 2.062 261 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 261 K C 1.914 178.519 176.600 0.008 0.000 1.051 261 K CA 1.017 57.424 56.287 0.200 0.000 0.941 261 K CB -0.740 32.020 32.500 0.433 0.000 0.719 261 K HN 0.416 nan 8.250 nan 0.000 0.440 262 L N 1.029 122.192 121.223 -0.099 0.000 2.046 262 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 262 L C 2.143 178.819 176.870 -0.324 0.000 1.077 262 L CA 2.065 56.649 54.840 -0.426 0.000 0.747 262 L CB -1.103 40.664 42.059 -0.487 0.000 0.896 262 L HN 0.217 nan 8.230 nan 0.000 0.432 263 G N -1.812 106.878 108.800 -0.183 0.000 2.446 263 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 263 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 263 G C 1.438 176.172 174.900 -0.277 0.000 1.168 263 G CA 1.298 46.278 45.100 -0.200 0.000 0.771 263 G HN 0.431 nan 8.290 nan 0.000 0.551 264 T N 0.835 115.300 114.554 -0.149 0.000 2.720 264 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 264 T C 2.517 177.141 174.700 -0.128 0.000 1.037 264 T CA 1.300 63.351 62.100 -0.081 0.000 1.144 264 T CB -0.330 68.609 68.868 0.118 0.000 0.864 264 T HN 0.064 nan 8.240 nan 0.000 0.444 265 V N 1.150 120.970 119.914 -0.158 0.000 2.295 265 V HA -0.140 3.980 4.120 -0.001 0.000 0.246 265 V C 2.681 178.590 176.094 -0.307 0.000 1.049 265 V CA 1.380 63.553 62.300 -0.212 0.000 1.024 265 V CB -0.661 30.955 31.823 -0.346 0.000 0.648 265 V HN 0.317 nan 8.190 nan 0.000 0.447 266 V N -0.181 119.503 119.914 -0.382 0.000 2.515 266 V HA -0.195 3.924 4.120 -0.001 0.000 0.250 266 V C 2.422 178.318 176.094 -0.331 0.000 1.058 266 V CA 1.747 63.823 62.300 -0.374 0.000 1.064 266 V CB -0.816 30.778 31.823 -0.382 0.000 0.675 266 V HN 0.475 nan 8.190 nan 0.000 0.461 267 R N -0.035 120.210 120.500 -0.424 0.000 2.276 267 R HA 0.035 4.374 4.340 -0.001 0.000 0.203 267 R C 0.665 176.769 176.300 -0.327 0.000 1.017 267 R CA 0.127 55.892 56.100 -0.559 0.000 1.010 267 R CB -0.108 29.426 30.300 -1.278 0.000 0.900 267 R HN 0.437 nan 8.270 nan 0.000 0.469 268 K N -0.588 119.697 120.400 -0.192 0.000 3.096 268 K HA -0.169 4.151 4.320 -0.001 0.000 0.266 268 K C -0.986 175.736 176.600 0.203 0.000 1.043 268 K CA 0.423 56.694 56.287 -0.026 0.000 0.758 268 K CB -1.057 31.421 32.500 -0.036 0.000 1.260 268 K HN 0.140 nan 8.250 nan 0.000 0.481 269 W N 0.334 121.618 121.300 -0.027 0.000 2.359 269 W HA 0.283 4.943 4.660 -0.001 0.000 0.344 269 W C 1.252 177.779 176.519 0.013 0.000 1.170 269 W CA -0.874 56.467 57.345 -0.007 0.000 1.296 269 W CB 0.878 30.336 29.460 -0.003 0.000 1.197 269 W HN 0.193 nan 8.180 nan 0.000 0.618 270 S N 0.654 116.485 115.700 0.219 0.000 3.587 270 S HA -0.119 4.351 4.470 -0.001 0.000 0.337 270 S C 1.015 175.692 174.600 0.129 0.000 1.119 270 S CA 1.699 59.980 58.200 0.136 0.000 0.976 270 S CB -1.556 61.735 63.200 0.152 0.000 0.922 270 S HN 1.622 nan 8.310 nan 0.000 0.503 271 G N -0.379 108.495 108.800 0.124 0.000 2.162 271 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 271 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 271 G C -0.218 174.769 174.900 0.145 0.000 0.976 271 G CA 0.510 45.681 45.100 0.120 0.000 0.655 271 G HN 0.622 nan 8.290 nan 0.000 0.533 272 E N 0.480 120.764 120.200 0.139 0.000 2.373 272 E HA 0.531 4.880 4.350 -0.001 0.000 0.263 272 E C 0.434 176.952 176.600 -0.138 0.000 1.073 272 E CA 0.209 56.685 56.400 0.127 0.000 0.894 272 E CB 0.903 30.706 29.700 0.172 0.000 1.008 272 E HN 0.509 nan 8.360 nan 0.000 0.420 273 K N 1.621 121.754 120.400 -0.446 0.000 2.469 273 K HA 0.329 4.648 4.320 -0.001 0.000 0.254 273 K C 0.916 177.241 176.600 -0.457 0.000 0.939 273 K CA -0.586 55.354 56.287 -0.579 0.000 0.812 273 K CB 1.848 33.818 32.500 -0.884 0.000 1.301 273 K HN 0.271 nan 8.250 nan 0.000 0.433 274 M N 0.942 120.336 119.600 -0.344 0.000 2.296 274 M HA -0.155 4.325 4.480 -0.001 0.000 0.265 274 M C 1.805 178.052 176.300 -0.089 0.000 1.064 274 M CA 1.707 56.825 55.300 -0.303 0.000 1.109 274 M CB -0.101 32.295 32.600 -0.340 0.000 1.396 274 M HN 0.765 nan 8.290 nan 0.000 0.430 275 S N -0.584 115.069 115.700 -0.079 0.000 2.442 275 S HA -0.170 4.300 4.470 -0.001 0.000 0.236 275 S C 1.535 176.337 174.600 0.338 0.000 1.007 275 S CA 0.877 59.187 58.200 0.183 0.000 0.965 275 S CB -1.003 62.239 63.200 0.070 0.000 0.773 275 S HN 0.616 nan 8.310 nan 0.000 0.504 276 Y N 1.167 121.547 120.300 0.132 0.000 2.571 276 Y HA 0.191 4.740 4.550 -0.001 0.000 0.294 276 Y C 1.730 177.797 175.900 0.278 0.000 1.141 276 Y CA -0.056 58.148 58.100 0.173 0.000 1.308 276 Y CB -0.296 38.289 38.460 0.208 0.000 1.002 276 Y HN 0.275 nan 8.280 nan 0.000 0.551 277 L N 0.478 121.834 121.223 0.221 0.000 2.610 277 L HA -0.114 4.226 4.340 -0.001 0.000 0.232 277 L C 2.277 179.001 176.870 -0.242 0.000 1.149 277 L CA 0.562 55.359 54.840 -0.072 0.000 0.872 277 L CB -0.321 41.455 42.059 -0.471 0.000 0.992 277 L HN 0.173 nan 8.230 nan 0.000 0.447 278 K N 1.735 121.800 120.400 -0.558 0.000 2.113 278 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 278 K C 1.308 177.590 176.600 -0.531 0.000 1.047 278 K CA 1.796 57.312 56.287 -1.285 0.000 0.928 278 K CB 0.056 31.894 32.500 -1.103 0.000 0.716 278 K HN 0.430 nan 8.250 nan 0.000 0.446 279 N N -0.299 118.290 118.700 -0.185 0.000 2.321 279 N HA -0.085 4.654 4.740 -0.001 0.000 0.242 279 N C -0.499 175.027 175.510 0.027 0.000 1.141 279 N CA -0.459 52.536 53.050 -0.091 0.000 0.864 279 N CB -0.547 37.905 38.487 -0.059 0.000 1.100 279 N HN 0.252 nan 8.380 nan 0.000 0.510 280 W N 1.436 122.510 121.300 -0.377 0.000 2.377 280 W HA 0.242 4.902 4.660 -0.001 0.000 0.341 280 W C 0.671 176.809 176.519 -0.635 0.000 1.240 280 W CA 2.242 59.134 57.345 -0.755 0.000 1.311 280 W CB 0.387 29.302 29.460 -0.908 0.000 1.175 280 W HN 0.469 nan 8.180 nan 0.000 0.571 281 G N 3.316 111.339 108.800 -1.295 0.000 2.395 281 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.201 281 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.201 281 G C 0.508 174.919 174.900 -0.815 0.000 1.206 281 G CA 0.080 44.495 45.100 -1.143 0.000 1.210 281 G HN 0.536 nan 8.290 nan 0.000 0.557 282 E N 0.833 120.859 120.200 -0.290 0.000 2.265 282 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 282 E C 2.488 178.964 176.600 -0.207 0.000 0.996 282 E CA 0.978 57.290 56.400 -0.148 0.000 0.832 282 E CB -0.401 29.298 29.700 -0.002 0.000 0.756 282 E HN 0.657 nan 8.360 nan 0.000 0.491 283 G N 0.123 108.795 108.800 -0.212 0.000 2.470 283 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.220 283 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.220 283 G C 0.639 175.400 174.900 -0.232 0.000 1.121 283 G CA 0.149 45.149 45.100 -0.168 0.000 0.766 283 G HN 0.268 nan 8.290 nan 0.000 0.553 284 W N -0.022 120.868 121.300 -0.683 0.000 3.353 284 W HA 0.436 5.095 4.660 -0.001 0.000 0.304 284 W C 1.660 177.820 176.519 -0.599 0.000 1.273 284 W CA -0.148 56.734 57.345 -0.771 0.000 1.773 284 W CB 0.083 28.767 29.460 -1.292 0.000 1.095 284 W HN 0.297 nan 8.180 nan 0.000 0.676 285 G N -0.510 108.147 108.800 -0.238 0.000 2.141 285 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.242 285 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.242 285 G C 0.267 175.263 174.900 0.159 0.000 0.982 285 G CA -0.535 44.546 45.100 -0.032 0.000 0.662 285 G HN 0.247 nan 8.290 nan 0.000 0.527 286 F N 0.902 120.801 119.950 -0.084 0.000 2.399 286 F HA 0.540 5.066 4.527 -0.001 0.000 0.313 286 F C 1.801 177.650 175.800 0.081 0.000 1.202 286 F CA -0.807 57.158 58.000 -0.058 0.000 1.192 286 F CB 0.429 39.248 39.000 -0.302 0.000 1.256 286 F HN 0.252 nan 8.300 nan 0.000 0.558 287 M N 0.902 120.737 119.600 0.391 0.000 2.167 287 M HA 0.323 4.802 4.480 -0.001 0.000 0.300 287 M C -2.701 173.744 176.300 0.243 0.000 1.171 287 M CA -1.546 53.955 55.300 0.334 0.000 1.171 287 M CB -0.575 32.251 32.600 0.377 0.000 1.396 287 M HN 0.073 nan 8.290 nan 0.000 0.466 288 P HA 0.007 nan 4.420 nan 0.000 0.266 288 P C 0.250 177.460 177.300 -0.150 0.000 1.195 288 P CA 0.118 63.190 63.100 -0.048 0.000 0.768 288 P CB 0.790 32.370 31.700 -0.200 0.000 0.838 289 S N 2.137 117.728 115.700 -0.183 0.000 2.387 289 S HA -0.201 4.269 4.470 -0.001 0.000 0.230 289 S C 1.241 175.610 174.600 -0.386 0.000 1.035 289 S CA 1.684 59.547 58.200 -0.561 0.000 1.014 289 S CB -0.779 62.191 63.200 -0.384 0.000 0.836 289 S HN 0.413 nan 8.310 nan 0.000 0.466 290 D N 0.239 120.481 120.400 -0.265 0.000 2.363 290 D HA 0.083 4.723 4.640 -0.001 0.000 0.226 290 D C 1.500 177.644 176.300 -0.260 0.000 1.020 290 D CA 0.294 54.156 54.000 -0.229 0.000 0.892 290 D CB 0.075 40.742 40.800 -0.222 0.000 0.900 290 D HN 0.306 nan 8.370 nan 0.000 0.531 291 R N -0.267 120.049 120.500 -0.307 0.000 2.437 291 R HA 0.322 4.661 4.340 -0.001 0.000 0.257 291 R C 0.270 176.511 176.300 -0.099 0.000 0.927 291 R CA -0.133 55.803 56.100 -0.274 0.000 1.078 291 R CB 0.717 30.581 30.300 -0.726 0.000 1.161 291 R HN -0.053 nan 8.270 nan 0.000 0.529 292 A N 1.753 124.492 122.820 -0.136 0.000 2.301 292 A HA 0.498 4.818 4.320 -0.001 0.000 0.312 292 A C -0.537 177.028 177.584 -0.031 0.000 1.182 292 A CA -0.465 51.523 52.037 -0.082 0.000 0.826 292 A CB 0.929 19.797 19.000 -0.219 0.000 1.134 292 A HN 0.103 nan 8.150 nan 0.000 0.501 293 L N 4.762 125.999 121.223 0.023 0.000 2.287 293 L HA 0.661 5.000 4.340 -0.001 0.000 0.287 293 L C -0.421 176.443 176.870 -0.010 0.000 1.022 293 L CA -0.302 54.555 54.840 0.028 0.000 0.814 293 L CB 0.965 43.025 42.059 0.002 0.000 1.217 293 L HN 0.697 nan 8.230 nan 0.000 0.420 294 V N 3.214 123.045 119.914 -0.139 0.000 2.919 294 V HA 0.839 4.958 4.120 -0.001 0.000 0.316 294 V C -0.840 175.113 176.094 -0.234 0.000 1.077 294 V CA -0.701 61.311 62.300 -0.480 0.000 0.977 294 V CB 1.948 33.191 31.823 -0.968 0.000 1.039 294 V HN 0.751 nan 8.190 nan 0.000 0.441 295 F N -0.662 119.063 119.950 -0.375 0.000 2.746 295 F HA 0.721 5.247 4.527 -0.001 0.000 0.311 295 F C -0.074 175.728 175.800 0.003 0.000 1.135 295 F CA -0.864 57.039 58.000 -0.162 0.000 0.954 295 F CB 0.755 39.677 39.000 -0.130 0.000 1.276 295 F HN 0.265 nan 8.300 nan 0.000 0.440 296 V N 0.057 120.091 119.914 0.201 0.000 2.379 296 V HA 0.015 4.134 4.120 -0.001 0.000 0.243 296 V C 0.196 176.468 176.094 0.296 0.000 1.035 296 V CA 1.987 64.405 62.300 0.197 0.000 1.035 296 V CB -0.524 31.365 31.823 0.110 0.000 0.673 296 V HN 0.903 nan 8.190 nan 0.000 0.457 297 D N -0.411 120.243 120.400 0.423 0.000 2.552 297 D HA 0.340 4.979 4.640 -0.001 0.000 0.239 297 D C -0.889 175.627 176.300 0.359 0.000 1.139 297 D CA -0.670 53.569 54.000 0.398 0.000 0.914 297 D CB 1.692 42.680 40.800 0.313 0.000 1.461 297 D HN 0.287 nan 8.370 nan 0.000 0.462 298 N N -1.710 117.113 118.700 0.204 0.000 3.038 298 N HA 0.103 4.842 4.740 -0.001 0.000 0.307 298 N C 1.088 176.516 175.510 -0.136 0.000 1.441 298 N CA -0.524 52.508 53.050 -0.030 0.000 0.772 298 N CB 0.368 38.694 38.487 -0.269 0.000 1.651 298 N HN 0.595 nan 8.380 nan 0.000 0.593 299 H N -1.195 117.709 119.070 -0.276 0.000 2.457 299 H HA 0.015 4.571 4.556 -0.001 0.000 0.294 299 H C -0.172 174.779 175.328 -0.630 0.000 1.064 299 H CA 1.181 56.793 56.048 -0.727 0.000 1.330 299 H CB -0.070 28.936 29.762 -1.260 0.000 1.395 299 H HN 0.474 nan 8.280 nan 0.000 0.541 300 D N 1.623 121.468 120.400 -0.925 0.000 2.085 300 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 300 D C 1.967 178.201 176.300 -0.108 0.000 0.981 300 D CA 1.603 55.328 54.000 -0.458 0.000 0.834 300 D CB -0.285 40.344 40.800 -0.284 0.000 0.992 300 D HN 0.582 nan 8.370 nan 0.000 0.457 301 N N 1.014 119.708 118.700 -0.009 0.000 2.463 301 N HA -0.141 4.598 4.740 -0.001 0.000 0.181 301 N C 1.470 177.069 175.510 0.149 0.000 1.078 301 N CA 0.550 53.676 53.050 0.126 0.000 0.902 301 N CB -0.704 37.906 38.487 0.205 0.000 0.970 301 N HN 0.364 nan 8.380 nan 0.000 0.451 302 Q N 0.694 120.556 119.800 0.103 0.000 2.437 302 Q HA -0.072 4.267 4.340 -0.001 0.000 0.210 302 Q C 0.811 177.007 176.000 0.327 0.000 0.972 302 Q CA 0.825 56.743 55.803 0.192 0.000 0.903 302 Q CB -0.186 28.654 28.738 0.169 0.000 0.967 302 Q HN 0.606 nan 8.270 nan 0.000 0.486 303 R N -1.210 119.424 120.500 0.222 0.000 2.629 303 R HA 0.441 4.780 4.340 -0.001 0.000 0.408 303 R C 0.605 177.120 176.300 0.358 0.000 1.057 303 R CA 0.059 56.353 56.100 0.323 0.000 1.119 303 R CB 0.482 30.755 30.300 -0.045 0.000 1.403 303 R HN 0.190 nan 8.270 nan 0.000 0.576 304 G N 0.755 109.732 108.800 0.296 0.000 2.159 304 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.256 304 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.256 304 G C -0.084 174.938 174.900 0.203 0.000 0.977 304 G CA 0.202 45.452 45.100 0.250 0.000 0.652 304 G HN 0.558 nan 8.290 nan 0.000 0.531 305 H N 0.036 119.181 119.070 0.125 0.000 2.534 305 H HA 0.452 5.007 4.556 -0.001 0.000 0.364 305 H C 1.487 176.829 175.328 0.023 0.000 1.328 305 H CA 0.356 56.468 56.048 0.106 0.000 1.415 305 H CB 0.989 30.880 29.762 0.215 0.000 1.573 305 H HN 1.034 nan 8.280 nan 0.000 0.601 306 G N -0.028 108.823 108.800 0.086 0.000 2.583 306 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.292 306 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.292 306 G C -0.441 174.408 174.900 -0.085 0.000 1.203 306 G CA 0.358 45.425 45.100 -0.055 0.000 0.987 306 G HN 0.934 nan 8.290 nan 0.000 0.554 307 A N -2.085 120.664 122.820 -0.119 0.000 2.527 307 A HA 0.961 5.280 4.320 -0.001 0.000 0.293 307 A C 1.156 178.779 177.584 0.066 0.000 1.117 307 A CA 1.150 53.148 52.037 -0.066 0.000 0.723 307 A CB 1.093 19.986 19.000 -0.178 0.000 1.313 307 A HN 2.880 nan 8.150 nan 0.000 0.411 308 G N -0.796 108.056 108.800 0.086 0.000 2.352 308 G HA2 0.407 4.367 3.960 -0.001 0.000 0.204 308 G HA3 0.407 4.367 3.960 -0.001 0.000 0.204 308 G C 1.787 176.766 174.900 0.132 0.000 1.004 308 G CA 0.923 46.102 45.100 0.130 0.000 0.648 308 G HN 2.987 nan 8.290 nan 0.000 0.491 309 G N -0.075 108.800 108.800 0.124 0.000 2.569 309 G HA2 0.068 4.027 3.960 -0.001 0.000 0.259 309 G HA3 0.068 4.027 3.960 -0.001 0.000 0.259 309 G C 1.395 176.399 174.900 0.174 0.000 1.263 309 G CA 2.131 47.313 45.100 0.137 0.000 0.928 309 G HN 2.016 nan 8.290 nan 0.000 0.572 310 S N -0.945 114.878 115.700 0.204 0.000 2.507 310 S HA 0.069 4.539 4.470 -0.001 0.000 0.235 310 S C 2.235 177.007 174.600 0.286 0.000 0.988 310 S CA 1.841 60.193 58.200 0.254 0.000 0.944 310 S CB -0.048 63.319 63.200 0.279 0.000 0.762 310 S HN 1.099 nan 8.310 nan 0.000 0.526 311 S N 1.393 117.260 115.700 0.277 0.000 2.453 311 S HA 0.198 4.668 4.470 -0.001 0.000 0.231 311 S C 0.770 175.345 174.600 -0.042 0.000 1.005 311 S CA 0.166 58.392 58.200 0.045 0.000 0.949 311 S CB -0.400 62.873 63.200 0.122 0.000 0.774 311 S HN 0.462 nan 8.310 nan 0.000 0.510 312 I N 2.786 123.399 120.570 0.071 0.000 2.752 312 I HA 0.019 4.189 4.170 -0.001 0.000 0.289 312 I C 0.226 176.388 176.117 0.074 0.000 1.197 312 I CA 0.282 61.638 61.300 0.094 0.000 1.432 312 I CB -0.501 37.595 38.000 0.159 0.000 1.359 312 I HN 0.155 nan 8.210 nan 0.000 0.571 313 L N 6.800 128.084 121.223 0.102 0.000 2.334 313 L HA 0.435 4.775 4.340 -0.001 0.000 0.277 313 L C 0.625 177.661 176.870 0.277 0.000 1.075 313 L CA -0.185 54.754 54.840 0.165 0.000 0.804 313 L CB 1.544 43.713 42.059 0.184 0.000 1.174 313 L HN 0.784 nan 8.230 nan 0.000 0.438 314 T N -1.830 112.761 114.554 0.062 0.000 2.778 314 T HA 0.320 4.670 4.350 -0.001 0.000 0.293 314 T C 0.757 175.058 174.700 -0.666 0.000 1.144 314 T CA -0.628 61.263 62.100 -0.348 0.000 1.010 314 T CB 0.739 69.494 68.868 -0.188 0.000 1.325 314 T HN 0.423 nan 8.240 nan 0.000 0.515 315 F N -1.020 118.469 119.950 -0.768 0.000 2.307 315 F HA 0.135 4.661 4.527 -0.001 0.000 0.301 315 F C 1.623 177.344 175.800 -0.132 0.000 1.076 315 F CA 0.197 57.940 58.000 -0.428 0.000 1.383 315 F CB -1.020 37.727 39.000 -0.422 0.000 1.055 315 F HN 0.562 nan 8.300 nan 0.000 0.526 316 W N 1.262 122.129 121.300 -0.721 0.000 2.465 316 W HA -0.067 4.593 4.660 -0.001 0.000 0.268 316 W C 0.703 177.145 176.519 -0.129 0.000 1.242 316 W CA 0.713 57.815 57.345 -0.407 0.000 1.248 316 W CB -0.178 28.980 29.460 -0.504 0.000 1.118 316 W HN -0.044 nan 8.180 nan 0.000 0.587 317 D N -0.060 120.411 120.400 0.118 0.000 3.133 317 D HA 0.235 4.874 4.640 -0.001 0.000 0.288 317 D C 1.327 177.745 176.300 0.196 0.000 1.346 317 D CA 0.109 54.187 54.000 0.129 0.000 0.934 317 D CB 0.502 41.352 40.800 0.083 0.000 1.042 317 D HN 0.027 nan 8.370 nan 0.000 0.506 318 A N 0.947 123.899 122.820 0.221 0.000 1.908 318 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 318 A C 2.178 179.942 177.584 0.300 0.000 1.181 318 A CA 1.203 53.438 52.037 0.329 0.000 0.627 318 A CB -0.191 18.889 19.000 0.133 0.000 0.818 318 A HN 0.288 nan 8.150 nan 0.000 0.445 319 R N -0.387 120.214 120.500 0.169 0.000 2.070 319 R HA -0.066 4.274 4.340 -0.001 0.000 0.233 319 R C 2.015 178.410 176.300 0.158 0.000 1.137 319 R CA 1.743 57.932 56.100 0.148 0.000 0.945 319 R CB -0.407 29.946 30.300 0.089 0.000 0.845 319 R HN 0.517 nan 8.270 nan 0.000 0.430 320 L N -0.447 120.845 121.223 0.115 0.000 2.141 320 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 320 L C 2.355 179.277 176.870 0.087 0.000 1.094 320 L CA 0.993 55.860 54.840 0.045 0.000 0.763 320 L CB -0.565 41.483 42.059 -0.019 0.000 0.908 320 L HN 0.302 nan 8.230 nan 0.000 0.437 321 Y N 1.335 121.681 120.300 0.077 0.000 2.181 321 Y HA -0.277 4.272 4.550 -0.001 0.000 0.288 321 Y C 2.555 178.548 175.900 0.154 0.000 1.146 321 Y CA 1.627 59.799 58.100 0.119 0.000 1.164 321 Y CB -0.091 38.497 38.460 0.213 0.000 0.982 321 Y HN -0.009 nan 8.280 nan 0.000 0.515 322 K N -0.016 120.557 120.400 0.287 0.000 2.057 322 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 322 K C 2.053 178.630 176.600 -0.039 0.000 1.049 322 K CA 1.936 58.381 56.287 0.263 0.000 0.931 322 K CB -0.314 32.479 32.500 0.489 0.000 0.714 322 K HN 0.376 nan 8.250 nan 0.000 0.440 323 I N 0.834 121.295 120.570 -0.182 0.000 2.226 323 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 323 I C 2.489 178.390 176.117 -0.359 0.000 1.100 323 I CA 1.185 62.180 61.300 -0.509 0.000 1.374 323 I CB -0.351 37.482 38.000 -0.279 0.000 1.057 323 I HN 0.168 nan 8.210 nan 0.000 0.413 324 A N 0.288 122.940 122.820 -0.280 0.000 1.898 324 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 324 A C 2.409 179.895 177.584 -0.164 0.000 1.181 324 A CA 1.532 53.409 52.037 -0.267 0.000 0.620 324 A CB -0.911 17.947 19.000 -0.237 0.000 0.819 324 A HN 0.227 nan 8.150 nan 0.000 0.442 325 V N 0.001 119.772 119.914 -0.239 0.000 2.407 325 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 325 V C 2.780 178.866 176.094 -0.013 0.000 1.055 325 V CA 1.913 64.116 62.300 -0.163 0.000 1.049 325 V CB -1.383 30.262 31.823 -0.297 0.000 0.662 325 V HN 0.614 nan 8.190 nan 0.000 0.455 326 G N -1.062 107.730 108.800 -0.012 0.000 2.402 326 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 326 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 326 G C 1.568 176.561 174.900 0.154 0.000 1.162 326 G CA 0.874 46.021 45.100 0.079 0.000 0.777 326 G HN 0.475 nan 8.290 nan 0.000 0.539 327 F N 0.876 120.845 119.950 0.030 0.000 2.095 327 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 327 F C 2.685 178.582 175.800 0.162 0.000 1.104 327 F CA 2.189 60.212 58.000 0.040 0.000 1.232 327 F CB -0.074 38.649 39.000 -0.463 0.000 0.987 327 F HN 0.151 nan 8.300 nan 0.000 0.475 328 M N -0.113 119.667 119.600 0.301 0.000 2.108 328 M HA -0.228 4.251 4.480 -0.001 0.000 0.261 328 M C 1.934 178.362 176.300 0.213 0.000 1.066 328 M CA 1.881 57.399 55.300 0.362 0.000 1.107 328 M CB -0.388 32.402 32.600 0.317 0.000 1.356 328 M HN 0.301 nan 8.290 nan 0.000 0.406 329 L N -0.199 121.090 121.223 0.110 0.000 2.291 329 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 329 L C 2.570 179.500 176.870 0.101 0.000 1.120 329 L CA 0.700 55.578 54.840 0.062 0.000 0.799 329 L CB -0.646 41.427 42.059 0.024 0.000 0.925 329 L HN 0.396 nan 8.230 nan 0.000 0.446 330 A N -1.941 120.917 122.820 0.063 0.000 1.975 330 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 330 A C 1.197 179.040 177.584 0.432 0.000 1.170 330 A CA 0.312 52.428 52.037 0.132 0.000 0.656 330 A CB -0.372 18.494 19.000 -0.224 0.000 0.821 330 A HN 0.295 nan 8.150 nan 0.000 0.449 331 H N 0.788 120.022 119.070 0.274 0.000 2.610 331 H HA 0.181 4.736 4.556 -0.001 0.000 0.336 331 H C -1.739 173.719 175.328 0.216 0.000 1.087 331 H CA -1.414 54.759 56.048 0.208 0.000 1.405 331 H CB 1.503 31.252 29.762 -0.022 0.000 1.460 331 H HN 0.094 nan 8.280 nan 0.000 0.538 332 P HA -0.141 nan 4.420 nan 0.000 0.226 332 P C 0.231 177.630 177.300 0.165 0.000 1.153 332 P CA 0.565 63.704 63.100 0.065 0.000 0.777 332 P CB -0.193 31.498 31.700 -0.015 0.000 0.794 333 Y N 2.347 122.801 120.300 0.257 0.000 2.632 333 Y HA 0.317 4.866 4.550 -0.001 0.000 0.329 333 Y C 1.157 177.114 175.900 0.095 0.000 1.174 333 Y CA 1.465 59.686 58.100 0.201 0.000 1.469 333 Y CB -0.359 38.245 38.460 0.241 0.000 1.242 333 Y HN 0.311 nan 8.280 nan 0.000 0.540 334 G N 4.650 113.123 108.800 -0.545 0.000 2.829 334 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.628 334 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.628 334 G C -1.470 173.339 174.900 -0.152 0.000 1.412 334 G CA -0.448 44.389 45.100 -0.439 0.000 0.864 334 G HN 0.877 nan 8.290 nan 0.000 0.544 335 F N 1.969 121.787 119.950 -0.219 0.000 2.415 335 F HA 0.655 5.181 4.527 -0.001 0.000 0.348 335 F C 1.193 176.888 175.800 -0.174 0.000 1.119 335 F CA 0.162 58.056 58.000 -0.176 0.000 1.069 335 F CB 1.503 40.406 39.000 -0.162 0.000 1.124 335 F HN 0.812 nan 8.300 nan 0.000 0.472 336 T N 4.218 118.292 114.554 -0.801 0.000 2.837 336 T HA 0.444 4.793 4.350 -0.001 0.000 0.285 336 T C -0.418 174.034 174.700 -0.413 0.000 0.984 336 T CA -0.913 60.907 62.100 -0.468 0.000 1.049 336 T CB 1.465 70.122 68.868 -0.352 0.000 0.947 336 T HN 0.784 nan 8.240 nan 0.000 0.472 337 R N 2.144 122.548 120.500 -0.160 0.000 2.480 337 R HA 0.599 4.939 4.340 -0.001 0.000 0.306 337 R C -0.740 175.583 176.300 0.039 0.000 0.958 337 R CA -0.854 55.211 56.100 -0.059 0.000 0.861 337 R CB 1.382 31.648 30.300 -0.058 0.000 1.171 337 R HN 0.751 nan 8.270 nan 0.000 0.445 338 V N 2.342 122.302 119.914 0.075 0.000 2.532 338 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 338 V C -0.120 176.069 176.094 0.160 0.000 1.041 338 V CA -1.089 61.293 62.300 0.137 0.000 0.926 338 V CB 1.433 33.361 31.823 0.175 0.000 0.992 338 V HN 0.815 nan 8.190 nan 0.000 0.457 339 M N 3.858 123.573 119.600 0.192 0.000 2.314 339 M HA 0.627 5.107 4.480 -0.001 0.000 0.342 339 M C -0.044 176.316 176.300 0.101 0.000 1.171 339 M CA 0.362 55.759 55.300 0.162 0.000 1.098 339 M CB 1.411 34.131 32.600 0.201 0.000 1.559 339 M HN 0.994 nan 8.290 nan 0.000 0.459 340 S N 2.387 118.110 115.700 0.038 0.000 2.605 340 S HA 0.825 5.294 4.470 -0.001 0.000 0.308 340 S C -1.197 173.483 174.600 0.133 0.000 1.113 340 S CA -0.558 57.671 58.200 0.049 0.000 1.049 340 S CB 0.764 63.935 63.200 -0.047 0.000 1.001 340 S HN 0.816 nan 8.310 nan 0.000 0.480 341 S N 2.550 118.311 115.700 0.101 0.000 2.715 341 S HA 0.772 5.242 4.470 -0.001 0.000 0.307 341 S C -1.466 173.231 174.600 0.162 0.000 1.119 341 S CA -0.700 57.545 58.200 0.075 0.000 0.937 341 S CB 0.939 64.021 63.200 -0.196 0.000 1.150 341 S HN 0.754 nan 8.310 nan 0.000 0.521 342 Y N -0.287 120.096 120.300 0.138 0.000 2.562 342 Y HA 0.787 5.336 4.550 -0.001 0.000 0.343 342 Y C -0.196 175.726 175.900 0.036 0.000 1.025 342 Y CA -1.490 56.578 58.100 -0.053 0.000 1.082 342 Y CB 0.721 39.016 38.460 -0.275 0.000 1.264 342 Y HN 0.691 nan 8.280 nan 0.000 0.478 343 R N 1.422 121.997 120.500 0.125 0.000 2.428 343 R HA 0.683 5.022 4.340 -0.001 0.000 0.294 343 R C -1.582 175.050 176.300 0.553 0.000 1.000 343 R CA -0.487 55.760 56.100 0.244 0.000 0.960 343 R CB 1.176 31.461 30.300 -0.026 0.000 1.076 343 R HN 1.007 nan 8.270 nan 0.000 0.475 344 W N 0.229 121.807 121.300 0.463 0.000 3.032 344 W HA 0.701 5.360 4.660 -0.001 0.000 0.341 344 W C -1.505 175.170 176.519 0.260 0.000 1.202 344 W CA -1.521 55.998 57.345 0.290 0.000 1.132 344 W CB 1.146 30.749 29.460 0.238 0.000 1.465 344 W HN 0.696 nan 8.180 nan 0.000 0.576 345 A N 3.339 126.250 122.820 0.152 0.000 2.539 345 A HA 0.419 4.738 4.320 -0.001 0.000 0.306 345 A C 0.205 177.702 177.584 -0.145 0.000 1.392 345 A CA -0.581 51.433 52.037 -0.038 0.000 1.060 345 A CB -0.321 18.693 19.000 0.023 0.000 1.134 345 A HN 0.624 nan 8.150 nan 0.000 0.542 346 R N 1.767 121.987 120.500 -0.466 0.000 2.543 346 R HA 0.170 4.510 4.340 -0.001 0.000 0.277 346 R C -0.486 175.617 176.300 -0.328 0.000 1.074 346 R CA -0.119 55.685 56.100 -0.493 0.000 1.076 346 R CB 0.450 30.250 30.300 -0.833 0.000 0.993 346 R HN 0.693 nan 8.270 nan 0.000 0.459 347 N N 2.761 121.253 118.700 -0.347 0.000 2.607 347 N HA 0.150 4.890 4.740 -0.001 0.000 0.271 347 N C -1.708 173.671 175.510 -0.218 0.000 1.142 347 N CA -0.358 52.585 53.050 -0.178 0.000 0.810 347 N CB 0.447 38.908 38.487 -0.043 0.000 1.306 347 N HN 0.283 nan 8.380 nan 0.000 0.536 348 F N 1.706 121.651 119.950 -0.008 0.000 2.438 348 F HA 0.382 4.908 4.527 -0.001 0.000 0.356 348 F C 0.513 176.325 175.800 0.020 0.000 1.099 348 F CA -0.424 57.582 58.000 0.009 0.000 1.185 348 F CB 1.085 40.073 39.000 -0.020 0.000 1.115 348 F HN 0.020 nan 8.300 nan 0.000 0.526 349 V N 3.663 123.697 119.914 0.199 0.000 2.407 349 V HA 0.232 4.351 4.120 -0.001 0.000 0.291 349 V C -0.132 176.040 176.094 0.130 0.000 1.018 349 V CA -1.528 60.852 62.300 0.133 0.000 0.842 349 V CB 1.204 33.085 31.823 0.096 0.000 0.996 349 V HN 0.866 nan 8.190 nan 0.000 0.426 350 N N 4.138 122.897 118.700 0.098 0.000 2.707 350 N HA -0.254 4.486 4.740 -0.001 0.000 0.253 350 N C 1.192 176.757 175.510 0.092 0.000 0.998 350 N CA 0.671 53.764 53.050 0.072 0.000 0.751 350 N CB -0.646 37.874 38.487 0.055 0.000 0.920 350 N HN 1.382 nan 8.380 nan 0.000 0.539 351 G N -0.562 108.314 108.800 0.128 0.000 2.205 351 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.261 351 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.261 351 G C -0.102 174.989 174.900 0.319 0.000 0.980 351 G CA 0.697 45.878 45.100 0.136 0.000 0.632 351 G HN 0.670 nan 8.290 nan 0.000 0.533 352 E N 1.013 121.397 120.200 0.307 0.000 2.156 352 E HA 0.512 4.861 4.350 -0.001 0.000 0.279 352 E C -0.607 176.099 176.600 0.177 0.000 0.965 352 E CA -0.811 55.744 56.400 0.257 0.000 0.789 352 E CB 0.992 30.778 29.700 0.143 0.000 1.098 352 E HN 0.065 nan 8.360 nan 0.000 0.397 353 D N 4.217 124.623 120.400 0.010 0.000 2.352 353 D HA -0.011 4.629 4.640 -0.001 0.000 0.245 353 D C 0.883 177.182 176.300 -0.001 0.000 1.224 353 D CA -0.237 53.563 54.000 -0.332 0.000 0.879 353 D CB 1.095 41.654 40.800 -0.402 0.000 1.057 353 D HN 0.357 nan 8.370 nan 0.000 0.491 354 V N 1.745 121.681 119.914 0.036 0.000 3.510 354 V HA 0.089 4.209 4.120 -0.001 0.000 0.270 354 V C 0.665 176.929 176.094 0.283 0.000 1.201 354 V CA 0.531 62.937 62.300 0.176 0.000 1.166 354 V CB -0.470 31.448 31.823 0.158 0.000 0.825 354 V HN 0.291 nan 8.190 nan 0.000 0.484 355 N N 1.900 120.687 118.700 0.146 0.000 2.279 355 N HA 0.074 4.813 4.740 -0.001 0.000 0.226 355 N C 0.928 176.392 175.510 -0.077 0.000 1.126 355 N CA 0.731 53.781 53.050 -0.001 0.000 0.846 355 N CB 0.089 38.583 38.487 0.012 0.000 1.050 355 N HN 0.795 nan 8.380 nan 0.000 0.502 356 D N -0.446 120.065 120.400 0.186 0.000 2.392 356 D HA -0.152 4.488 4.640 -0.001 0.000 0.228 356 D C 1.415 177.986 176.300 0.451 0.000 1.003 356 D CA 0.234 54.398 54.000 0.274 0.000 0.917 356 D CB -0.482 40.607 40.800 0.482 0.000 0.890 356 D HN 0.528 nan 8.370 nan 0.000 0.532 357 W N 0.528 122.070 121.300 0.403 0.000 2.942 357 W HA 0.304 4.963 4.660 -0.001 0.000 0.263 357 W C 0.236 176.840 176.519 0.143 0.000 1.296 357 W CA -0.790 56.738 57.345 0.304 0.000 1.504 357 W CB -0.552 29.055 29.460 0.244 0.000 1.096 357 W HN -0.219 nan 8.180 nan 0.000 0.639 358 I N 2.759 122.970 120.570 -0.598 0.000 2.752 358 I HA 0.067 4.237 4.170 -0.001 0.000 0.289 358 I C 1.458 177.586 176.117 0.018 0.000 1.197 358 I CA 0.676 61.604 61.300 -0.621 0.000 1.432 358 I CB 0.237 37.872 38.000 -0.608 0.000 1.359 358 I HN -0.105 nan 8.210 nan 0.000 0.571 359 G N 7.514 116.316 108.800 0.004 0.000 2.563 359 G HA2 0.416 4.375 3.960 -0.001 0.000 0.283 359 G HA3 0.416 4.375 3.960 -0.001 0.000 0.283 359 G C -2.500 172.109 174.900 -0.486 0.000 1.309 359 G CA -0.971 44.115 45.100 -0.023 0.000 1.022 359 G HN 0.393 nan 8.290 nan 0.000 0.501 360 P HA 0.184 nan 4.420 nan 0.000 0.271 360 P C -2.657 174.090 177.300 -0.922 0.000 1.233 360 P CA -1.075 61.151 63.100 -1.457 0.000 0.789 360 P CB -0.099 31.132 31.700 -0.782 0.000 0.951 361 P HA 0.025 nan 4.420 nan 0.000 0.261 361 P C -0.402 176.655 177.300 -0.405 0.000 1.173 361 P CA 0.816 63.509 63.100 -0.679 0.000 0.760 361 P CB -0.279 30.851 31.700 -0.949 0.000 0.783 362 N N 0.508 119.056 118.700 -0.255 0.000 2.598 362 N HA 0.323 5.062 4.740 -0.001 0.000 0.263 362 N C -1.616 173.831 175.510 -0.105 0.000 1.254 362 N CA -1.049 51.907 53.050 -0.157 0.000 0.863 362 N CB 1.053 39.451 38.487 -0.148 0.000 1.586 362 N HN 0.054 nan 8.380 nan 0.000 0.491 363 N N 1.063 119.718 118.700 -0.075 0.000 2.546 363 N HA 0.340 5.079 4.740 -0.001 0.000 0.238 363 N C -0.966 174.518 175.510 -0.043 0.000 0.984 363 N CA -0.807 52.212 53.050 -0.052 0.000 0.935 363 N CB 0.590 39.053 38.487 -0.040 0.000 1.122 363 N HN 0.564 nan 8.380 nan 0.000 0.510 364 N N 2.088 120.766 118.700 -0.036 0.000 2.735 364 N HA -0.225 4.514 4.740 -0.001 0.000 0.248 364 N C 0.889 176.379 175.510 -0.034 0.000 1.083 364 N CA 1.256 54.289 53.050 -0.028 0.000 0.703 364 N CB -1.243 37.231 38.487 -0.021 0.000 1.005 364 N HN 1.012 nan 8.380 nan 0.000 0.550 365 G N -2.567 106.205 108.800 -0.046 0.000 2.217 365 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.246 365 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.246 365 G C 0.007 174.868 174.900 -0.064 0.000 0.990 365 G CA 0.238 45.305 45.100 -0.055 0.000 0.627 365 G HN 0.471 nan 8.290 nan 0.000 0.522 366 V N 2.863 122.742 119.914 -0.059 0.000 2.406 366 V HA 0.442 4.561 4.120 -0.001 0.000 0.272 366 V C 1.218 177.272 176.094 -0.068 0.000 1.043 366 V CA -0.650 61.614 62.300 -0.059 0.000 0.915 366 V CB 1.299 33.096 31.823 -0.044 0.000 0.988 366 V HN 0.338 nan 8.190 nan 0.000 0.466 367 I N 5.066 125.593 120.570 -0.072 0.000 2.710 367 I HA 0.085 4.254 4.170 -0.001 0.000 0.286 367 I C 0.862 176.973 176.117 -0.011 0.000 1.181 367 I CA 0.114 61.381 61.300 -0.055 0.000 1.430 367 I CB 0.248 38.223 38.000 -0.041 0.000 1.367 367 I HN 0.571 nan 8.210 nan 0.000 0.577 368 K N 5.358 125.772 120.400 0.023 0.000 2.237 368 K HA 0.127 4.447 4.320 -0.001 0.000 0.270 368 K C 0.128 176.817 176.600 0.147 0.000 1.015 368 K CA -0.492 55.833 56.287 0.063 0.000 0.949 368 K CB 0.628 33.146 32.500 0.029 0.000 0.976 368 K HN 0.525 nan 8.250 nan 0.000 0.472 369 E N 1.235 121.456 120.200 0.035 0.000 2.467 369 E HA -0.069 4.281 4.350 -0.001 0.000 0.264 369 E C -0.892 175.651 176.600 -0.095 0.000 1.020 369 E CA -0.218 56.143 56.400 -0.065 0.000 0.945 369 E CB 0.622 30.290 29.700 -0.053 0.000 0.942 369 E HN 0.145 nan 8.360 nan 0.000 0.449 370 V N 4.780 124.413 119.914 -0.470 0.000 2.368 370 V HA 0.125 4.245 4.120 -0.001 0.000 0.266 370 V C 0.327 176.261 176.094 -0.267 0.000 1.045 370 V CA -0.303 61.617 62.300 -0.633 0.000 0.899 370 V CB 0.533 31.583 31.823 -1.288 0.000 1.006 370 V HN 0.776 nan 8.190 nan 0.000 0.470 371 T N 4.042 118.536 114.554 -0.100 0.000 2.882 371 T HA 0.668 5.017 4.350 -0.001 0.000 0.287 371 T C -0.442 174.233 174.700 -0.041 0.000 0.992 371 T CA -0.710 61.359 62.100 -0.052 0.000 1.076 371 T CB 1.425 70.287 68.868 -0.010 0.000 0.961 371 T HN 0.232 nan 8.240 nan 0.000 0.490 372 I N 2.931 123.482 120.570 -0.032 0.000 2.354 372 I HA 0.336 4.506 4.170 -0.001 0.000 0.292 372 I C 0.417 176.531 176.117 -0.005 0.000 0.989 372 I CA -0.989 60.299 61.300 -0.021 0.000 1.188 372 I CB 0.806 38.795 38.000 -0.018 0.000 1.342 372 I HN 0.782 nan 8.210 nan 0.000 0.457 373 N N 3.205 121.905 118.700 0.001 0.000 2.445 373 N HA 0.370 5.110 4.740 -0.001 0.000 0.264 373 N C 1.191 176.707 175.510 0.009 0.000 1.227 373 N CA -0.337 52.717 53.050 0.007 0.000 0.963 373 N CB 1.205 39.698 38.487 0.011 0.000 1.188 373 N HN 0.702 nan 8.380 nan 0.000 0.491 374 A N 0.638 123.464 122.820 0.010 0.000 2.019 374 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 374 A C 1.189 178.782 177.584 0.015 0.000 1.164 374 A CA 1.702 53.746 52.037 0.013 0.000 0.644 374 A CB -0.495 18.511 19.000 0.010 0.000 0.805 374 A HN 0.863 nan 8.150 nan 0.000 0.449 375 D N -1.649 118.759 120.400 0.014 0.000 2.328 375 D HA 0.016 4.656 4.640 -0.001 0.000 0.226 375 D C 0.901 177.215 176.300 0.023 0.000 1.066 375 D CA 1.239 55.249 54.000 0.016 0.000 0.861 375 D CB -0.886 39.920 40.800 0.010 0.000 0.912 375 D HN 0.683 nan 8.370 nan 0.000 0.521 376 T N -4.603 109.962 114.554 0.020 0.000 5.979 376 T HA -0.271 4.079 4.350 -0.001 0.000 0.273 376 T C 0.571 175.263 174.700 -0.012 0.000 2.195 376 T CA 1.266 63.372 62.100 0.010 0.000 3.693 376 T CB -3.118 65.774 68.868 0.040 0.000 0.944 376 T HN 0.584 nan 8.240 nan 0.000 1.117 377 T N -0.797 113.765 114.554 0.014 0.000 2.754 377 T HA 0.607 4.957 4.350 -0.001 0.000 0.286 377 T C 0.811 175.521 174.700 0.016 0.000 0.997 377 T CA -0.201 61.918 62.100 0.032 0.000 0.982 377 T CB 1.113 70.013 68.868 0.053 0.000 1.027 377 T HN 0.652 nan 8.240 nan 0.000 0.529 378 c N 0.792 119.417 118.600 0.043 0.000 2.391 378 c HA 0.857 5.426 4.570 -0.001 0.000 0.339 378 c C 1.359 175.491 174.090 0.071 0.000 1.205 378 c CA -0.453 55.905 56.329 0.048 0.000 1.937 378 c CB 0.700 43.261 42.510 0.085 0.000 2.341 378 c HN 1.181 nan 8.230 nan 0.000 0.516 379 G N 0.657 109.497 108.800 0.066 0.000 2.568 379 G HA2 0.441 4.400 3.960 -0.001 0.000 0.293 379 G HA3 0.441 4.400 3.960 -0.001 0.000 0.293 379 G C 0.068 175.033 174.900 0.108 0.000 1.347 379 G CA -0.142 44.997 45.100 0.065 0.000 1.039 379 G HN 0.802 nan 8.290 nan 0.000 0.523 380 N N -0.106 118.614 118.700 0.033 0.000 2.714 380 N HA -0.153 4.586 4.740 -0.001 0.000 0.250 380 N C 0.047 175.420 175.510 -0.229 0.000 1.117 380 N CA 1.330 54.352 53.050 -0.045 0.000 0.719 380 N CB -0.611 37.902 38.487 0.043 0.000 1.081 380 N HN 0.652 nan 8.380 nan 0.000 0.557 381 D N -3.591 116.724 120.400 -0.142 0.000 3.090 381 D HA -0.219 4.420 4.640 -0.001 0.000 0.215 381 D C -0.451 175.704 176.300 -0.241 0.000 1.140 381 D CA 0.997 54.891 54.000 -0.178 0.000 0.937 381 D CB -1.499 39.193 40.800 -0.181 0.000 1.108 381 D HN 0.553 nan 8.370 nan 0.000 0.420 382 W N 0.213 121.480 121.300 -0.054 0.000 2.311 382 W HA 0.352 5.012 4.660 -0.000 0.000 0.310 382 W C 1.721 178.211 176.519 -0.048 0.000 1.274 382 W CA -0.954 56.368 57.345 -0.038 0.000 1.215 382 W CB 0.679 30.055 29.460 -0.141 0.000 1.227 382 W HN -0.258 nan 8.180 nan 0.000 0.523 383 V N 2.461 122.430 119.914 0.092 0.000 2.488 383 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 383 V C 1.244 177.358 176.094 0.033 0.000 1.046 383 V CA 0.507 62.754 62.300 -0.089 0.000 1.053 383 V CB -0.820 30.648 31.823 -0.592 0.000 0.679 383 V HN 0.885 nan 8.190 nan 0.000 0.458 384 c N 1.202 119.868 118.600 0.109 0.000 4.056 384 c HA -0.159 4.411 4.570 -0.001 0.000 0.302 384 c C 1.675 175.588 174.090 -0.296 0.000 1.356 384 c CA 0.498 56.861 56.329 0.056 0.000 2.074 384 c CB -2.570 39.947 42.510 0.012 0.000 1.328 384 c HN 0.682 nan 8.230 nan 0.000 0.684 385 E N 0.443 120.356 120.200 -0.478 0.000 2.160 385 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 385 E C 1.945 178.267 176.600 -0.462 0.000 0.991 385 E CA 1.701 57.447 56.400 -1.090 0.000 0.810 385 E CB -0.168 29.088 29.700 -0.739 0.000 0.742 385 E HN 0.975 nan 8.360 nan 0.000 0.466 386 H N -0.156 118.820 119.070 -0.157 0.000 2.545 386 H HA 0.099 4.654 4.556 -0.001 0.000 0.282 386 H C 1.285 176.737 175.328 0.206 0.000 1.020 386 H CA 0.848 56.959 56.048 0.104 0.000 1.243 386 H CB -0.008 29.763 29.762 0.015 0.000 1.377 386 H HN 0.093 nan 8.280 nan 0.000 0.581 387 R N -0.607 119.621 120.500 -0.452 0.000 2.312 387 R HA 0.051 4.390 4.340 -0.001 0.000 0.205 387 R C -0.132 176.292 176.300 0.207 0.000 0.904 387 R CA -0.393 55.566 56.100 -0.235 0.000 1.052 387 R CB 0.234 30.234 30.300 -0.501 0.000 1.014 387 R HN 0.112 nan 8.270 nan 0.000 0.503 388 W N 1.958 123.290 121.300 0.055 0.000 2.264 388 W HA 0.091 4.750 4.660 -0.001 0.000 0.331 388 W C 1.584 178.186 176.519 0.138 0.000 1.364 388 W CA -0.940 56.465 57.345 0.100 0.000 1.253 388 W CB 0.007 29.552 29.460 0.141 0.000 1.215 388 W HN 0.093 nan 8.180 nan 0.000 0.561 389 R N 1.649 122.328 120.500 0.297 0.000 2.103 389 R HA -0.258 4.082 4.340 -0.001 0.000 0.242 389 R C 1.423 177.852 176.300 0.216 0.000 1.142 389 R CA 2.350 58.575 56.100 0.209 0.000 0.960 389 R CB 0.115 30.481 30.300 0.109 0.000 0.858 389 R HN 0.457 nan 8.270 nan 0.000 0.439 390 E N 0.061 120.399 120.200 0.230 0.000 2.204 390 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 390 E C 1.817 178.594 176.600 0.295 0.000 0.990 390 E CA 1.398 57.926 56.400 0.213 0.000 0.821 390 E CB 0.001 29.845 29.700 0.239 0.000 0.750 390 E HN 0.483 nan 8.360 nan 0.000 0.477 391 I N -0.155 120.630 120.570 0.359 0.000 2.429 391 I HA -0.073 4.097 4.170 -0.001 0.000 0.247 391 I C 2.524 178.815 176.117 0.291 0.000 1.099 391 I CA 0.253 61.739 61.300 0.309 0.000 1.422 391 I CB -0.180 38.006 38.000 0.309 0.000 1.112 391 I HN -0.011 nan 8.210 nan 0.000 0.430 392 R N 1.514 122.231 120.500 0.362 0.000 2.113 392 R HA -0.240 4.100 4.340 -0.001 0.000 0.244 392 R C 1.886 178.347 176.300 0.269 0.000 1.142 392 R CA 2.292 58.628 56.100 0.393 0.000 0.953 392 R CB -0.222 30.335 30.300 0.428 0.000 0.860 392 R HN 0.333 nan 8.270 nan 0.000 0.438 393 N N -0.453 118.392 118.700 0.241 0.000 2.409 393 N HA -0.068 4.671 4.740 -0.001 0.000 0.179 393 N C 1.467 177.154 175.510 0.296 0.000 1.032 393 N CA 0.922 54.121 53.050 0.249 0.000 0.898 393 N CB -0.000 38.597 38.487 0.184 0.000 0.971 393 N HN 0.242 nan 8.380 nan 0.000 0.441 394 M N -0.137 119.593 119.600 0.218 0.000 2.388 394 M HA 0.071 4.550 4.480 -0.001 0.000 0.265 394 M C 1.839 178.221 176.300 0.137 0.000 1.088 394 M CA 0.393 55.795 55.300 0.169 0.000 1.134 394 M CB -0.574 32.084 32.600 0.098 0.000 1.384 394 M HN -0.121 nan 8.290 nan 0.000 0.447 395 V N -0.676 119.272 119.914 0.057 0.000 2.343 395 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 395 V C 2.160 178.219 176.094 -0.058 0.000 1.051 395 V CA 1.677 63.898 62.300 -0.133 0.000 1.036 395 V CB -0.613 30.918 31.823 -0.486 0.000 0.654 395 V HN 0.592 nan 8.190 nan 0.000 0.451 396 W N -0.158 121.081 121.300 -0.101 0.000 2.379 396 W HA -0.233 4.426 4.660 -0.001 0.000 0.307 396 W C 2.528 178.971 176.519 -0.128 0.000 1.200 396 W CA 1.836 59.124 57.345 -0.095 0.000 1.297 396 W CB -0.590 28.858 29.460 -0.021 0.000 1.140 396 W HN 0.371 nan 8.180 nan 0.000 0.507 397 F N 1.552 121.502 119.950 0.000 0.000 2.087 397 F HA -0.320 4.206 4.527 -0.001 0.000 0.299 397 F C 2.822 178.512 175.800 -0.184 0.000 1.100 397 F CA 3.006 60.910 58.000 -0.160 0.000 1.226 397 F CB -0.685 38.356 39.000 0.068 0.000 0.983 397 F HN -0.228 nan 8.300 nan 0.000 0.479 398 R N 0.295 120.911 120.500 0.194 0.000 2.096 398 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 398 R C 1.949 178.167 176.300 -0.137 0.000 1.127 398 R CA 1.806 57.946 56.100 0.067 0.000 0.968 398 R CB -0.336 29.969 30.300 0.008 0.000 0.861 398 R HN 0.325 nan 8.270 nan 0.000 0.440 399 N N -0.025 118.515 118.700 -0.267 0.000 2.106 399 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 399 N C 1.766 177.050 175.510 -0.377 0.000 1.029 399 N CA 1.292 54.121 53.050 -0.368 0.000 0.848 399 N CB -0.413 37.725 38.487 -0.583 0.000 1.007 399 N HN 0.023 nan 8.380 nan 0.000 0.423 400 V N 1.084 120.717 119.914 -0.470 0.000 2.392 400 V HA -0.150 3.969 4.120 -0.001 0.000 0.249 400 V C 2.094 178.010 176.094 -0.297 0.000 1.059 400 V CA 1.643 63.702 62.300 -0.402 0.000 1.051 400 V CB -0.582 30.929 31.823 -0.520 0.000 0.658 400 V HN 0.329 nan 8.190 nan 0.000 0.455 401 V N -1.955 117.769 119.914 -0.317 0.000 3.596 401 V HA 0.233 4.352 4.120 -0.001 0.000 0.289 401 V C 0.645 176.672 176.094 -0.111 0.000 1.336 401 V CA -0.140 62.028 62.300 -0.221 0.000 1.137 401 V CB -0.431 31.226 31.823 -0.277 0.000 0.966 401 V HN 0.467 nan 8.190 nan 0.000 0.428 402 D N 1.589 121.918 120.400 -0.117 0.000 2.531 402 D HA 0.371 5.011 4.640 -0.001 0.000 0.239 402 D C 1.481 177.751 176.300 -0.050 0.000 1.144 402 D CA 2.062 56.017 54.000 -0.075 0.000 0.869 402 D CB 0.477 41.219 40.800 -0.096 0.000 1.160 402 D HN 0.613 nan 8.370 nan 0.000 0.484 403 G N 3.046 111.831 108.800 -0.024 0.000 2.217 403 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.246 403 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.246 403 G C 0.180 175.081 174.900 0.003 0.000 0.990 403 G CA 0.042 45.135 45.100 -0.013 0.000 0.627 403 G HN 0.581 nan 8.290 nan 0.000 0.522 404 Q N 1.495 121.299 119.800 0.007 0.000 2.261 404 Q HA 0.430 4.769 4.340 -0.001 0.000 0.252 404 Q C -2.215 173.824 176.000 0.065 0.000 0.915 404 Q CA -1.507 54.312 55.803 0.027 0.000 0.915 404 Q CB 1.903 30.651 28.738 0.016 0.000 1.204 404 Q HN 0.386 nan 8.270 nan 0.000 0.421 405 P HA 0.106 nan 4.420 nan 0.000 0.277 405 P C -0.409 177.002 177.300 0.184 0.000 1.240 405 P CA -0.502 62.669 63.100 0.118 0.000 0.798 405 P CB 0.509 32.270 31.700 0.103 0.000 0.979 406 F N 1.741 121.707 119.950 0.026 0.000 2.623 406 F HA 0.248 4.774 4.527 -0.001 0.000 0.383 406 F C 0.082 175.959 175.800 0.129 0.000 1.077 406 F CA 0.834 58.860 58.000 0.044 0.000 1.268 406 F CB 0.080 39.017 39.000 -0.104 0.000 1.053 406 F HN 0.520 nan 8.300 nan 0.000 0.571 407 A N 4.233 126.948 122.820 -0.175 0.000 2.609 407 A HA 0.452 4.771 4.320 -0.001 0.000 0.291 407 A C -0.061 177.504 177.584 -0.032 0.000 1.096 407 A CA -0.564 51.438 52.037 -0.059 0.000 0.684 407 A CB 0.941 19.978 19.000 0.060 0.000 1.282 407 A HN 0.863 nan 8.150 nan 0.000 0.412 408 N N -0.212 118.535 118.700 0.079 0.000 2.727 408 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 408 N C -0.268 175.411 175.510 0.282 0.000 1.048 408 N CA 1.276 54.440 53.050 0.189 0.000 0.714 408 N CB -0.842 37.769 38.487 0.207 0.000 0.959 408 N HN 0.694 nan 8.380 nan 0.000 0.544 409 W N 0.681 121.991 121.300 0.016 0.000 2.193 409 W HA 0.256 4.916 4.660 -0.001 0.000 0.338 409 W C -0.013 176.683 176.519 0.296 0.000 1.310 409 W CA 0.001 57.419 57.345 0.123 0.000 1.243 409 W CB 0.290 29.792 29.460 0.070 0.000 1.165 409 W HN 0.317 nan 8.180 nan 0.000 0.566 410 W N 7.781 128.710 121.300 -0.619 0.000 3.138 410 W HA 0.363 5.022 4.660 -0.001 0.000 0.331 410 W C -1.611 174.482 176.519 -0.710 0.000 1.166 410 W CA -0.658 56.440 57.345 -0.412 0.000 1.212 410 W CB 1.062 30.432 29.460 -0.151 0.000 1.399 410 W HN 0.467 nan 8.180 nan 0.000 0.514 411 D N 1.727 121.365 120.400 -1.270 0.000 2.583 411 D HA 0.271 4.911 4.640 -0.001 0.000 0.248 411 D C -0.137 175.282 176.300 -1.469 0.000 1.209 411 D CA -0.696 52.509 54.000 -1.326 0.000 0.848 411 D CB 1.297 41.883 40.800 -0.358 0.000 1.431 411 D HN 0.288 nan 8.370 nan 0.000 0.436 412 N N 0.285 118.384 118.700 -1.002 0.000 2.268 412 N HA 0.167 4.906 4.740 -0.001 0.000 0.204 412 N C 1.312 176.742 175.510 -0.132 0.000 1.124 412 N CA 0.263 53.066 53.050 -0.412 0.000 0.838 412 N CB 0.294 38.725 38.487 -0.092 0.000 0.994 412 N HN 1.003 nan 8.380 nan 0.000 0.489 413 G N -1.346 107.375 108.800 -0.131 0.000 2.162 413 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 413 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 413 G C 0.345 175.248 174.900 0.005 0.000 0.976 413 G CA 0.764 45.859 45.100 -0.009 0.000 0.655 413 G HN 0.670 nan 8.290 nan 0.000 0.533 414 S N -1.221 114.457 115.700 -0.037 0.000 3.756 414 S HA 0.437 4.906 4.470 -0.001 0.000 0.183 414 S C 0.773 175.273 174.600 -0.166 0.000 1.093 414 S CA 0.576 58.747 58.200 -0.049 0.000 1.303 414 S CB 0.288 63.564 63.200 0.126 0.000 1.593 414 S HN 0.214 nan 8.310 nan 0.000 0.841 415 N N 1.314 119.889 118.700 -0.208 0.000 2.299 415 N HA 0.287 5.026 4.740 -0.001 0.000 0.246 415 N C -1.264 174.120 175.510 -0.209 0.000 1.254 415 N CA 0.058 52.961 53.050 -0.244 0.000 0.879 415 N CB 1.150 39.468 38.487 -0.283 0.000 1.214 415 N HN 0.458 nan 8.380 nan 0.000 0.510 416 Q N 1.367 121.061 119.800 -0.177 0.000 2.333 416 Q HA 0.516 4.855 4.340 -0.001 0.000 0.265 416 Q C -0.363 175.540 176.000 -0.161 0.000 0.989 416 Q CA -0.626 55.142 55.803 -0.059 0.000 0.842 416 Q CB 2.650 31.452 28.738 0.107 0.000 1.262 416 Q HN 0.061 nan 8.270 nan 0.000 0.451 417 V N -1.328 118.583 119.914 -0.005 0.000 3.159 417 V HA 1.044 5.163 4.120 -0.001 0.000 0.308 417 V C -1.461 174.635 176.094 0.003 0.000 1.190 417 V CA -0.846 61.332 62.300 -0.202 0.000 1.037 417 V CB 1.960 33.594 31.823 -0.314 0.000 1.060 417 V HN 0.803 nan 8.190 nan 0.000 0.437 418 A N 2.313 124.986 122.820 -0.246 0.000 2.604 418 A HA 1.045 5.364 4.320 -0.001 0.000 0.295 418 A C -1.180 176.225 177.584 -0.298 0.000 1.067 418 A CA -0.255 51.582 52.037 -0.334 0.000 0.683 418 A CB 1.766 20.536 19.000 -0.382 0.000 1.281 418 A HN 2.394 nan 8.150 nan 0.000 0.407 419 F N -1.025 118.595 119.950 -0.549 0.000 2.773 419 F HA 0.878 5.404 4.527 -0.001 0.000 0.314 419 F C 0.031 175.656 175.800 -0.291 0.000 1.160 419 F CA -0.351 57.488 58.000 -0.268 0.000 0.920 419 F CB 0.843 39.821 39.000 -0.036 0.000 1.323 419 F HN 1.073 nan 8.300 nan 0.000 0.457 420 G N 0.206 109.169 108.800 0.272 0.000 2.816 420 G HA2 0.699 4.658 3.960 -0.001 0.000 0.288 420 G HA3 0.699 4.658 3.960 -0.001 0.000 0.288 420 G C -1.631 173.465 174.900 0.326 0.000 1.334 420 G CA -1.308 43.991 45.100 0.332 0.000 0.978 420 G HN 0.571 nan 8.290 nan 0.000 0.493 421 R N 0.173 120.817 120.500 0.240 0.000 2.407 421 R HA 0.474 4.814 4.340 -0.001 0.000 0.298 421 R C 0.896 177.250 176.300 0.089 0.000 1.166 421 R CA -0.034 56.172 56.100 0.177 0.000 1.006 421 R CB 0.416 30.811 30.300 0.158 0.000 1.145 421 R HN 1.230 nan 8.270 nan 0.000 0.538 422 G N 3.705 112.557 108.800 0.088 0.000 2.684 422 G HA2 -0.457 3.503 3.960 -0.001 0.000 0.332 422 G HA3 -0.457 3.503 3.960 -0.001 0.000 0.332 422 G C 0.449 175.370 174.900 0.036 0.000 1.306 422 G CA 0.922 46.054 45.100 0.053 0.000 1.002 422 G HN 0.681 nan 8.290 nan 0.000 0.545 423 N N 0.784 119.493 118.700 0.015 0.000 2.279 423 N HA 0.187 4.927 4.740 -0.001 0.000 0.226 423 N C 1.381 176.892 175.510 0.001 0.000 1.126 423 N CA 0.325 53.377 53.050 0.003 0.000 0.846 423 N CB 0.437 38.927 38.487 0.005 0.000 1.050 423 N HN 0.690 nan 8.380 nan 0.000 0.502 424 R N -1.158 119.334 120.500 -0.014 0.000 2.446 424 R HA 0.346 4.686 4.340 -0.001 0.000 0.254 424 R C 0.117 176.360 176.300 -0.094 0.000 0.918 424 R CA 0.251 56.329 56.100 -0.036 0.000 1.069 424 R CB 1.213 31.470 30.300 -0.072 0.000 1.194 424 R HN 0.240 nan 8.270 nan 0.000 0.534 425 G N 0.408 109.153 108.800 -0.092 0.000 2.673 425 G HA2 0.499 4.459 3.960 -0.001 0.000 0.292 425 G HA3 0.499 4.459 3.960 -0.001 0.000 0.292 425 G C -2.124 172.896 174.900 0.200 0.000 1.450 425 G CA -0.404 44.628 45.100 -0.114 0.000 0.837 425 G HN 0.002 nan 8.290 nan 0.000 0.505 426 F N 0.289 120.307 119.950 0.114 0.000 2.628 426 F HA 0.810 5.337 4.527 -0.001 0.000 0.309 426 F C -1.243 174.509 175.800 -0.079 0.000 1.108 426 F CA -1.032 56.955 58.000 -0.022 0.000 0.971 426 F CB 2.052 40.977 39.000 -0.125 0.000 1.279 426 F HN 0.537 nan 8.300 nan 0.000 0.441 427 I N 4.997 125.022 120.570 -0.909 0.000 2.769 427 I HA 0.767 4.936 4.170 -0.001 0.000 0.298 427 I C -1.825 173.617 176.117 -1.125 0.000 1.128 427 I CA -0.765 59.998 61.300 -0.896 0.000 1.031 427 I CB 2.056 39.530 38.000 -0.877 0.000 1.235 427 I HN 0.388 nan 8.210 nan 0.000 0.423 428 V N 6.707 126.067 119.914 -0.923 0.000 2.686 428 V HA 0.520 4.640 4.120 -0.001 0.000 0.306 428 V C -1.196 174.571 176.094 -0.545 0.000 1.065 428 V CA -0.514 61.363 62.300 -0.704 0.000 0.894 428 V CB 1.854 33.181 31.823 -0.828 0.000 1.004 428 V HN 0.470 nan 8.190 nan 0.000 0.424 429 F N 2.496 122.376 119.950 -0.117 0.000 2.520 429 F HA 0.577 5.104 4.527 -0.001 0.000 0.322 429 F C 0.146 175.926 175.800 -0.033 0.000 1.103 429 F CA -0.659 57.318 58.000 -0.039 0.000 0.926 429 F CB 1.995 40.943 39.000 -0.087 0.000 1.154 429 F HN 0.455 nan 8.300 nan 0.000 0.453 430 N N 1.983 120.769 118.700 0.142 0.000 2.564 430 N HA 0.191 4.930 4.740 -0.001 0.000 0.248 430 N C -0.695 174.795 175.510 -0.035 0.000 0.986 430 N CA -0.213 52.854 53.050 0.027 0.000 0.921 430 N CB 0.475 38.966 38.487 0.006 0.000 1.136 430 N HN 0.550 nan 8.380 nan 0.000 0.509 431 N N 1.964 120.595 118.700 -0.115 0.000 2.275 431 N HA 0.161 4.900 4.740 -0.001 0.000 0.236 431 N C -1.061 174.285 175.510 -0.273 0.000 1.154 431 N CA -0.173 52.778 53.050 -0.166 0.000 0.866 431 N CB 0.325 38.703 38.487 -0.182 0.000 1.093 431 N HN 0.498 nan 8.380 nan 0.000 0.515 432 D N -0.483 119.661 120.400 -0.426 0.000 2.332 432 D HA 0.142 4.781 4.640 -0.001 0.000 0.252 432 D C -0.280 175.686 176.300 -0.557 0.000 1.050 432 D CA -0.163 53.390 54.000 -0.744 0.000 0.970 432 D CB 0.998 40.822 40.800 -1.627 0.000 1.141 432 D HN 0.070 nan 8.370 nan 0.000 0.485 433 D N 0.999 121.139 120.400 -0.434 0.000 2.676 433 D HA 0.154 4.794 4.640 -0.001 0.000 0.239 433 D C -0.159 176.261 176.300 0.201 0.000 1.213 433 D CA -0.032 53.944 54.000 -0.040 0.000 0.835 433 D CB -0.215 40.654 40.800 0.113 0.000 1.009 433 D HN 0.307 nan 8.370 nan 0.000 0.479 434 W N -1.021 120.299 121.300 0.035 0.000 2.988 434 W HA 0.410 5.069 4.660 -0.001 0.000 0.355 434 W C -0.551 175.998 176.519 0.051 0.000 1.233 434 W CA -1.354 56.015 57.345 0.039 0.000 1.176 434 W CB 0.153 29.636 29.460 0.038 0.000 1.477 434 W HN -0.369 nan 8.180 nan 0.000 0.582 435 Q N 1.659 121.660 119.800 0.336 0.000 2.361 435 Q HA 0.314 4.653 4.340 -0.001 0.000 0.276 435 Q C -0.977 175.163 176.000 0.233 0.000 1.022 435 Q CA -0.047 55.883 55.803 0.212 0.000 0.898 435 Q CB 0.797 29.649 28.738 0.190 0.000 1.246 435 Q HN 0.601 nan 8.270 nan 0.000 0.410 436 L N 3.037 124.343 121.223 0.139 0.000 2.275 436 L HA 0.588 4.927 4.340 -0.001 0.000 0.288 436 L C -1.005 175.946 176.870 0.134 0.000 1.046 436 L CA 0.526 55.462 54.840 0.161 0.000 0.805 436 L CB 1.702 43.837 42.059 0.127 0.000 1.193 436 L HN 0.594 nan 8.230 nan 0.000 0.426 437 S N 3.335 119.117 115.700 0.136 0.000 2.423 437 S HA 0.710 5.180 4.470 -0.001 0.000 0.213 437 S C -1.276 173.359 174.600 0.058 0.000 1.131 437 S CA -0.350 57.902 58.200 0.086 0.000 1.155 437 S CB 0.204 63.451 63.200 0.078 0.000 1.202 437 S HN 0.745 nan 8.310 nan 0.000 0.441 438 S N 2.021 117.725 115.700 0.006 0.000 2.564 438 S HA 0.602 5.071 4.470 -0.001 0.000 0.274 438 S C -0.829 173.716 174.600 -0.090 0.000 1.124 438 S CA -0.701 57.450 58.200 -0.082 0.000 0.869 438 S CB 2.062 65.091 63.200 -0.286 0.000 1.105 438 S HN 0.542 nan 8.310 nan 0.000 0.472 439 T N 3.008 117.496 114.554 -0.109 0.000 2.743 439 T HA 0.575 4.924 4.350 -0.001 0.000 0.292 439 T C -0.589 174.022 174.700 -0.149 0.000 0.972 439 T CA -0.292 61.749 62.100 -0.099 0.000 0.967 439 T CB -0.126 68.695 68.868 -0.079 0.000 0.926 439 T HN 0.322 nan 8.240 nan 0.000 0.459 440 L N 2.618 123.779 121.223 -0.103 0.000 2.354 440 L HA 0.552 4.892 4.340 -0.001 0.000 0.269 440 L C -0.030 176.735 176.870 -0.175 0.000 1.005 440 L CA -1.373 53.367 54.840 -0.167 0.000 0.819 440 L CB 1.964 43.938 42.059 -0.141 0.000 1.311 440 L HN 0.389 nan 8.230 nan 0.000 0.423 441 Q N 0.879 120.566 119.800 -0.188 0.000 2.296 441 Q HA 0.114 4.454 4.340 -0.001 0.000 0.263 441 Q C 0.689 176.357 176.000 -0.553 0.000 1.026 441 Q CA 0.203 55.857 55.803 -0.249 0.000 0.912 441 Q CB 1.217 29.887 28.738 -0.114 0.000 1.198 441 Q HN 0.716 nan 8.270 nan 0.000 0.407 442 T N 0.391 114.488 114.554 -0.762 0.000 3.057 442 T HA 0.238 4.587 4.350 -0.001 0.000 0.254 442 T C 1.326 175.666 174.700 -0.600 0.000 1.094 442 T CA 0.429 61.717 62.100 -1.354 0.000 1.088 442 T CB -0.089 68.194 68.868 -0.974 0.000 0.934 442 T HN 0.978 nan 8.240 nan 0.000 0.497 443 G N 1.351 109.962 108.800 -0.315 0.000 2.189 443 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.267 443 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.267 443 G C -0.035 174.792 174.900 -0.122 0.000 0.975 443 G CA 0.504 45.517 45.100 -0.144 0.000 0.644 443 G HN 0.650 nan 8.290 nan 0.000 0.537 444 L N 0.836 121.950 121.223 -0.183 0.000 2.360 444 L HA 0.494 4.833 4.340 -0.001 0.000 0.271 444 L C -1.760 175.080 176.870 -0.051 0.000 1.057 444 L CA -2.383 52.382 54.840 -0.125 0.000 0.803 444 L CB 1.063 42.949 42.059 -0.288 0.000 1.207 444 L HN -0.150 nan 8.230 nan 0.000 0.445 445 P HA 0.022 nan 4.420 nan 0.000 0.267 445 P C -0.040 177.321 177.300 0.102 0.000 1.200 445 P CA -0.182 62.954 63.100 0.059 0.000 0.772 445 P CB 0.419 32.169 31.700 0.083 0.000 0.855 446 G N 1.050 109.862 108.800 0.019 0.000 2.484 446 G HA2 0.447 4.406 3.960 -0.001 0.000 0.235 446 G HA3 0.447 4.406 3.960 -0.001 0.000 0.235 446 G C 0.217 175.133 174.900 0.027 0.000 1.282 446 G CA 0.511 45.599 45.100 -0.021 0.000 0.857 446 G HN 0.798 nan 8.290 nan 0.000 0.571 447 G N -0.635 108.167 108.800 0.003 0.000 2.356 447 G HA2 0.442 4.402 3.960 -0.001 0.000 0.288 447 G HA3 0.442 4.402 3.960 -0.001 0.000 0.288 447 G C -0.824 174.100 174.900 0.039 0.000 1.302 447 G CA -0.366 44.728 45.100 -0.010 0.000 0.887 447 G HN 0.830 nan 8.290 nan 0.000 0.521 448 T N 0.792 115.320 114.554 -0.043 0.000 2.779 448 T HA 0.661 5.010 4.350 -0.001 0.000 0.280 448 T C -1.240 173.378 174.700 -0.136 0.000 0.987 448 T CA 0.074 62.205 62.100 0.051 0.000 0.966 448 T CB 0.862 69.771 68.868 0.069 0.000 0.933 448 T HN 0.391 nan 8.240 nan 0.000 0.442 449 Y N 0.736 121.026 120.300 -0.016 0.000 2.446 449 Y HA 0.471 5.020 4.550 -0.001 0.000 0.345 449 Y C 0.739 176.613 175.900 -0.044 0.000 0.984 449 Y CA -1.169 56.909 58.100 -0.037 0.000 1.058 449 Y CB 1.188 39.627 38.460 -0.035 0.000 1.220 449 Y HN 0.731 nan 8.280 nan 0.000 0.455 450 C N 2.992 122.332 119.300 0.067 0.000 2.585 450 C HA 0.224 4.684 4.460 -0.001 0.000 0.406 450 C C 0.332 175.332 174.990 0.016 0.000 1.312 450 C CA -0.558 58.469 59.018 0.014 0.000 1.924 450 C CB -0.818 26.903 27.740 -0.031 0.000 2.578 450 C HN 0.899 nan 8.230 nan 0.000 0.580 451 D N 3.426 123.830 120.400 0.007 0.000 2.358 451 D HA 0.138 4.778 4.640 -0.001 0.000 0.258 451 D C 1.085 177.360 176.300 -0.042 0.000 1.223 451 D CA 0.022 54.014 54.000 -0.013 0.000 0.886 451 D CB 1.033 41.815 40.800 -0.030 0.000 1.120 451 D HN 0.640 nan 8.370 nan 0.000 0.482 452 V N 2.668 122.564 119.914 -0.030 0.000 3.573 452 V HA 0.014 4.134 4.120 -0.001 0.000 0.270 452 V C 1.523 177.589 176.094 -0.046 0.000 1.221 452 V CA 0.240 62.537 62.300 -0.005 0.000 1.163 452 V CB -0.616 31.267 31.823 0.098 0.000 0.847 452 V HN 0.506 nan 8.190 nan 0.000 0.468 453 I N 2.309 122.785 120.570 -0.157 0.000 2.400 453 I HA -0.038 4.132 4.170 -0.001 0.000 0.248 453 I C 2.657 178.662 176.117 -0.187 0.000 1.109 453 I CA 1.947 63.081 61.300 -0.277 0.000 1.425 453 I CB -1.114 36.484 38.000 -0.670 0.000 1.094 453 I HN 0.614 nan 8.210 nan 0.000 0.425 454 S N -0.497 115.111 115.700 -0.153 0.000 2.528 454 S HA 0.367 4.836 4.470 -0.001 0.000 0.219 454 S C 0.997 175.560 174.600 -0.061 0.000 0.985 454 S CA 0.312 58.451 58.200 -0.102 0.000 0.914 454 S CB 0.244 63.390 63.200 -0.090 0.000 0.776 454 S HN 0.441 nan 8.310 nan 0.000 0.526 455 G N -0.163 108.607 108.800 -0.051 0.000 2.578 455 G HA2 0.511 4.470 3.960 -0.001 0.000 0.302 455 G HA3 0.511 4.470 3.960 -0.001 0.000 0.302 455 G C -2.391 172.492 174.900 -0.028 0.000 1.243 455 G CA -0.633 44.447 45.100 -0.033 0.000 0.843 455 G HN 0.183 nan 8.290 nan 0.000 0.486 456 D N -0.171 120.210 120.400 -0.032 0.000 2.661 456 D HA 0.315 4.954 4.640 -0.001 0.000 0.228 456 D C -0.948 175.323 176.300 -0.048 0.000 1.183 456 D CA -0.586 53.389 54.000 -0.042 0.000 0.844 456 D CB 2.949 43.724 40.800 -0.042 0.000 1.555 456 D HN 0.411 nan 8.370 nan 0.000 0.453 457 K N 1.149 121.512 120.400 -0.061 0.000 2.312 457 K HA 0.359 4.678 4.320 -0.001 0.000 0.287 457 K C -1.194 175.370 176.600 -0.059 0.000 1.062 457 K CA -0.270 55.981 56.287 -0.058 0.000 0.934 457 K CB 0.603 33.065 32.500 -0.063 0.000 1.027 457 K HN 0.103 nan 8.250 nan 0.000 0.478 458 V N 5.387 125.273 119.914 -0.047 0.000 2.409 458 V HA 0.325 4.445 4.120 -0.001 0.000 0.290 458 V C 0.916 176.988 176.094 -0.036 0.000 1.017 458 V CA -0.032 62.243 62.300 -0.042 0.000 0.841 458 V CB 0.523 32.325 31.823 -0.035 0.000 1.003 458 V HN 1.193 nan 8.190 nan 0.000 0.426 459 G N 5.931 114.710 108.800 -0.036 0.000 2.685 459 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.329 459 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.329 459 G C 0.780 175.659 174.900 -0.035 0.000 1.271 459 G CA 1.238 46.320 45.100 -0.031 0.000 1.003 459 G HN 1.119 nan 8.290 nan 0.000 0.549 460 N N 1.080 119.760 118.700 -0.033 0.000 2.571 460 N HA 0.279 5.018 4.740 -0.001 0.000 0.189 460 N C 0.785 176.273 175.510 -0.038 0.000 1.154 460 N CA 1.600 54.629 53.050 -0.035 0.000 0.907 460 N CB 0.113 38.583 38.487 -0.030 0.000 0.977 460 N HN 1.090 nan 8.380 nan 0.000 0.449 461 S N -1.751 113.927 115.700 -0.037 0.000 2.705 461 S HA 0.651 5.120 4.470 -0.001 0.000 0.280 461 S C -1.092 173.486 174.600 -0.037 0.000 1.174 461 S CA -1.145 57.033 58.200 -0.036 0.000 0.823 461 S CB 1.147 64.328 63.200 -0.031 0.000 1.162 461 S HN 0.102 nan 8.310 nan 0.000 0.487 462 C N 1.478 120.757 119.300 -0.034 0.000 2.382 462 C HA 0.732 5.192 4.460 -0.001 0.000 0.327 462 C C 1.948 176.920 174.990 -0.029 0.000 1.250 462 C CA -0.019 58.979 59.018 -0.032 0.000 1.707 462 C CB 0.943 28.667 27.740 -0.027 0.000 2.272 462 C HN 1.082 nan 8.230 nan 0.000 0.506 463 T N -0.963 113.573 114.554 -0.030 0.000 3.065 463 T HA 0.303 4.652 4.350 -0.001 0.000 0.252 463 T C 0.832 175.516 174.700 -0.027 0.000 1.099 463 T CA 0.684 62.768 62.100 -0.027 0.000 1.063 463 T CB 0.185 69.038 68.868 -0.025 0.000 0.948 463 T HN 0.862 nan 8.240 nan 0.000 0.506 464 G N 0.958 109.741 108.800 -0.030 0.000 3.234 464 G HA2 0.654 4.613 3.960 -0.001 0.000 0.159 464 G HA3 0.654 4.613 3.960 -0.001 0.000 0.159 464 G C -0.684 174.198 174.900 -0.030 0.000 1.175 464 G CA -1.270 43.811 45.100 -0.033 0.000 0.900 464 G HN 0.401 nan 8.290 nan 0.000 0.621 465 I N 1.084 121.634 120.570 -0.033 0.000 2.752 465 I HA 0.140 4.310 4.170 -0.001 0.000 0.287 465 I C 0.029 176.136 176.117 -0.017 0.000 1.188 465 I CA 0.499 61.783 61.300 -0.027 0.000 1.427 465 I CB 0.770 38.752 38.000 -0.030 0.000 1.365 465 I HN 0.185 nan 8.210 nan 0.000 0.585 466 K N 4.994 125.387 120.400 -0.013 0.000 2.207 466 K HA 0.639 4.959 4.320 -0.001 0.000 0.255 466 K C -1.275 175.326 176.600 0.001 0.000 0.941 466 K CA -0.723 55.567 56.287 0.005 0.000 0.825 466 K CB 2.321 34.823 32.500 0.004 0.000 1.119 466 K HN 0.249 nan 8.250 nan 0.000 0.430 467 V N 3.204 123.137 119.914 0.030 0.000 2.409 467 V HA 0.165 4.285 4.120 -0.001 0.000 0.291 467 V C -1.217 174.912 176.094 0.059 0.000 1.020 467 V CA -0.899 61.380 62.300 -0.035 0.000 0.848 467 V CB 0.729 32.509 31.823 -0.072 0.000 0.990 467 V HN 0.638 nan 8.190 nan 0.000 0.430 468 Y N 5.652 125.895 120.300 -0.096 0.000 2.425 468 Y HA 0.586 5.136 4.550 -0.001 0.000 0.347 468 Y C -0.232 175.622 175.900 -0.075 0.000 0.976 468 Y CA -0.639 57.429 58.100 -0.052 0.000 1.190 468 Y CB 1.274 39.693 38.460 -0.068 0.000 1.136 468 Y HN 0.420 nan 8.280 nan 0.000 0.517 469 V N 6.764 126.308 119.914 -0.617 0.000 2.383 469 V HA 0.233 4.352 4.120 -0.001 0.000 0.275 469 V C 0.453 176.056 176.094 -0.818 0.000 1.036 469 V CA -0.564 61.406 62.300 -0.550 0.000 0.889 469 V CB 1.018 32.707 31.823 -0.225 0.000 0.985 469 V HN 0.898 nan 8.190 nan 0.000 0.459 470 S N 3.669 119.002 115.700 -0.612 0.000 2.596 470 S HA 0.056 4.525 4.470 -0.001 0.000 0.260 470 S C 1.758 176.235 174.600 -0.205 0.000 1.336 470 S CA 0.222 58.196 58.200 -0.376 0.000 0.993 470 S CB 0.998 64.085 63.200 -0.189 0.000 0.923 470 S HN 1.109 nan 8.310 nan 0.000 0.567 471 S N 1.012 116.657 115.700 -0.092 0.000 2.399 471 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 471 S C 1.150 175.715 174.600 -0.059 0.000 1.022 471 S CA 1.389 59.558 58.200 -0.051 0.000 0.983 471 S CB -0.794 62.399 63.200 -0.012 0.000 0.803 471 S HN 0.902 nan 8.310 nan 0.000 0.480 472 D N 0.591 120.950 120.400 -0.068 0.000 2.349 472 D HA 0.234 4.873 4.640 -0.001 0.000 0.224 472 D C 1.388 177.630 176.300 -0.095 0.000 1.029 472 D CA 0.636 54.597 54.000 -0.066 0.000 0.879 472 D CB -0.736 40.032 40.800 -0.053 0.000 0.906 472 D HN 0.647 nan 8.370 nan 0.000 0.528 473 G N -0.138 108.584 108.800 -0.131 0.000 2.157 473 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 473 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 473 G C 0.391 175.157 174.900 -0.225 0.000 0.979 473 G CA 0.456 45.453 45.100 -0.171 0.000 0.650 473 G HN 0.803 nan 8.290 nan 0.000 0.529 474 T N -1.731 112.702 114.554 -0.201 0.000 2.928 474 T HA 0.925 5.274 4.350 -0.001 0.000 0.284 474 T C -0.029 174.526 174.700 -0.242 0.000 1.008 474 T CA 0.411 62.391 62.100 -0.201 0.000 1.057 474 T CB 2.494 71.277 68.868 -0.141 0.000 1.018 474 T HN 1.908 nan 8.240 nan 0.000 0.493 475 A N 1.510 124.193 122.820 -0.229 0.000 2.574 475 A HA 0.629 4.949 4.320 -0.001 0.000 0.297 475 A C -0.702 176.657 177.584 -0.375 0.000 1.062 475 A CA -0.978 50.851 52.037 -0.347 0.000 0.686 475 A CB 1.678 20.369 19.000 -0.515 0.000 1.285 475 A HN 0.945 nan 8.150 nan 0.000 0.403 476 Q N 0.632 120.199 119.800 -0.389 0.000 2.288 476 Q HA 0.585 4.924 4.340 -0.001 0.000 0.254 476 Q C -1.791 173.844 176.000 -0.608 0.000 0.932 476 Q CA 0.029 55.643 55.803 -0.316 0.000 0.902 476 Q CB 0.437 29.072 28.738 -0.171 0.000 1.203 476 Q HN 0.518 nan 8.270 nan 0.000 0.415 477 F N 1.500 121.398 119.950 -0.085 0.000 2.449 477 F HA 0.353 4.879 4.527 -0.001 0.000 0.342 477 F C -0.300 175.470 175.800 -0.050 0.000 1.127 477 F CA -0.661 57.299 58.000 -0.067 0.000 0.975 477 F CB 2.211 41.163 39.000 -0.080 0.000 1.146 477 F HN 0.334 nan 8.300 nan 0.000 0.444 478 S N 5.120 120.872 115.700 0.087 0.000 2.669 478 S HA 0.684 5.154 4.470 -0.001 0.000 0.315 478 S C -0.612 174.028 174.600 0.066 0.000 1.106 478 S CA -0.479 57.759 58.200 0.063 0.000 1.107 478 S CB 0.539 63.753 63.200 0.024 0.000 0.990 478 S HN 0.427 nan 8.310 nan 0.000 0.471 479 I N 2.055 122.669 120.570 0.074 0.000 2.468 479 I HA 0.308 4.478 4.170 -0.001 0.000 0.285 479 I C 0.169 176.317 176.117 0.052 0.000 1.039 479 I CA -0.466 60.868 61.300 0.056 0.000 1.074 479 I CB 1.986 40.021 38.000 0.057 0.000 1.228 479 I HN 0.485 nan 8.210 nan 0.000 0.436 480 S N 4.259 119.985 115.700 0.043 0.000 2.576 480 S HA 0.081 4.550 4.470 -0.001 0.000 0.276 480 S C 1.446 176.064 174.600 0.030 0.000 1.339 480 S CA -0.550 57.677 58.200 0.044 0.000 1.039 480 S CB 0.550 63.773 63.200 0.039 0.000 0.902 480 S HN 0.773 nan 8.310 nan 0.000 0.516 481 N N 2.849 121.565 118.700 0.026 0.000 2.573 481 N HA -0.061 4.678 4.740 -0.001 0.000 0.187 481 N C 0.676 176.197 175.510 0.017 0.000 1.107 481 N CA 0.565 53.616 53.050 0.002 0.000 0.918 481 N CB -0.224 38.253 38.487 -0.015 0.000 0.966 481 N HN 0.366 nan 8.380 nan 0.000 0.448 482 S N -0.240 115.477 115.700 0.027 0.000 2.577 482 S HA 0.336 4.806 4.470 -0.001 0.000 0.219 482 S C 0.803 175.416 174.600 0.022 0.000 0.962 482 S CA -0.409 57.806 58.200 0.025 0.000 0.921 482 S CB 0.150 63.367 63.200 0.028 0.000 0.789 482 S HN 0.609 nan 8.310 nan 0.000 0.497 483 A N 1.746 124.580 122.820 0.023 0.000 2.498 483 A HA 0.179 4.498 4.320 -0.001 0.000 0.239 483 A C 1.270 178.868 177.584 0.023 0.000 1.068 483 A CA -0.170 51.879 52.037 0.019 0.000 0.766 483 A CB 0.255 19.267 19.000 0.020 0.000 1.003 483 A HN 0.305 nan 8.150 nan 0.000 0.497 484 E N 0.793 120.999 120.200 0.011 0.000 2.110 484 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 484 E C -0.465 176.158 176.600 0.038 0.000 0.988 484 E CA 1.144 57.551 56.400 0.013 0.000 0.804 484 E CB 0.083 29.776 29.700 -0.010 0.000 0.745 484 E HN 0.668 nan 8.360 nan 0.000 0.458 485 D N 0.791 121.209 120.400 0.029 0.000 2.440 485 D HA 0.137 4.777 4.640 -0.001 0.000 0.252 485 D C -2.294 174.064 176.300 0.095 0.000 1.180 485 D CA -1.432 52.618 54.000 0.084 0.000 0.894 485 D CB 1.795 42.570 40.800 -0.042 0.000 1.111 485 D HN -0.002 nan 8.370 nan 0.000 0.544 486 P HA 0.146 nan 4.420 nan 0.000 0.220 486 P C -0.820 176.631 177.300 0.253 0.000 1.778 486 P CA -0.255 62.941 63.100 0.159 0.000 0.912 486 P CB -0.886 30.882 31.700 0.113 0.000 1.861 487 F N -1.272 118.613 119.950 -0.109 0.000 2.654 487 F HA 0.675 5.202 4.527 -0.001 0.000 0.308 487 F C -1.657 173.986 175.800 -0.262 0.000 1.108 487 F CA -1.630 56.190 58.000 -0.300 0.000 0.957 487 F CB 1.176 39.855 39.000 -0.535 0.000 1.309 487 F HN -0.313 nan 8.300 nan 0.000 0.446 488 I N 2.374 122.760 120.570 -0.307 0.000 2.608 488 I HA 0.802 4.972 4.170 -0.001 0.000 0.295 488 I C -0.858 175.097 176.117 -0.270 0.000 1.049 488 I CA -1.143 60.006 61.300 -0.251 0.000 1.063 488 I CB 2.179 40.179 38.000 0.001 0.000 1.248 488 I HN 0.982 nan 8.210 nan 0.000 0.424 489 A N 7.285 129.998 122.820 -0.179 0.000 2.398 489 A HA 0.897 5.217 4.320 -0.001 0.000 0.301 489 A C -0.957 176.692 177.584 0.107 0.000 1.041 489 A CA -0.473 51.518 52.037 -0.077 0.000 0.711 489 A CB 1.372 20.269 19.000 -0.172 0.000 1.240 489 A HN 0.699 nan 8.150 nan 0.000 0.420 490 I N -0.001 120.698 120.570 0.215 0.000 2.730 490 I HA 0.947 5.117 4.170 -0.001 0.000 0.298 490 I C -0.635 175.588 176.117 0.176 0.000 1.089 490 I CA -0.939 60.433 61.300 0.120 0.000 1.041 490 I CB 2.417 40.431 38.000 0.023 0.000 1.235 490 I HN 0.960 nan 8.210 nan 0.000 0.423 491 H N 2.670 121.838 119.070 0.164 0.000 2.960 491 H HA 0.740 5.295 4.556 -0.001 0.000 0.323 491 H C 0.268 175.721 175.328 0.208 0.000 1.326 491 H CA -0.360 55.710 56.048 0.038 0.000 1.124 491 H CB 1.103 30.750 29.762 -0.191 0.000 1.853 491 H HN 0.636 nan 8.280 nan 0.000 0.536 492 A N 0.063 123.098 122.820 0.358 0.000 1.940 492 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 492 A C 1.479 179.224 177.584 0.268 0.000 1.176 492 A CA 1.871 54.086 52.037 0.296 0.000 0.631 492 A CB -0.844 18.248 19.000 0.154 0.000 0.814 492 A HN 0.794 nan 8.150 nan 0.000 0.446 493 E N -0.038 120.414 120.200 0.420 0.000 2.502 493 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 493 E C 1.409 178.131 176.600 0.204 0.000 1.062 493 E CA 0.601 57.211 56.400 0.349 0.000 0.867 493 E CB -0.012 29.987 29.700 0.498 0.000 0.888 493 E HN 0.730 nan 8.360 nan 0.000 0.510 494 S N 0.241 115.933 115.700 -0.013 0.000 2.540 494 S HA 0.092 4.561 4.470 -0.001 0.000 0.218 494 S C 0.609 175.162 174.600 -0.079 0.000 0.977 494 S CA -0.445 57.677 58.200 -0.130 0.000 0.918 494 S CB 0.134 63.122 63.200 -0.355 0.000 0.806 494 S HN -0.032 nan 8.310 nan 0.000 0.496 495 K N 1.734 122.050 120.400 -0.140 0.000 2.350 495 K HA 0.297 4.616 4.320 -0.001 0.000 0.279 495 K C -0.078 176.366 176.600 -0.261 0.000 1.027 495 K CA -0.376 55.629 56.287 -0.471 0.000 0.969 495 K CB 0.414 32.540 32.500 -0.623 0.000 0.954 495 K HN 0.347 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.074 121.223 -0.249 0.000 2.949 496 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 496 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 496 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502