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 1wor_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRTPLFEKH VELGAKMVDF AGWEMPLYYT SIFEEVMAVR KSVGMFDVSH DATA SEQUENCE MGEFLVKGPE AVSFIDFLIT NDFSSLPDGK AIYSVMCNEN GGIIDDLVVY DATA SEQUENCE KVSPDEALMV VNAANIEKDF NWIKSHSKNF DVEVSNISDT TALIAFQGPK DATA SEQUENCE AQETLQELVE DGLEEIAYYS FRKSIVAGVE TLVSRTGYTG EDGFELMLEA DATA SEQUENCE KNAPKVWDAL MNLLRKIDGR PAGLGARDVC RLEATYLLYG QDMDENTNPF DATA SEQUENCE EVGLSWVVKL NKDFVGKEAL LKAKEKVERK LVALELSGKR IARKGYEVLK DATA SEQUENCE NGERVGEITS GNFSPTLGKS IALALVSKSV KIGDQLGVVF PGGKLVEALV DATA SEQUENCE VKKPFYRGSV RR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.119 176.300 -0.301 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.203 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 K N 1.339 121.469 120.400 -0.451 0.000 2.237 2 K HA 0.558 4.868 4.320 -0.016 0.000 0.270 2 K C -0.778 175.624 176.600 -0.330 0.000 1.015 2 K CA -0.288 55.616 56.287 -0.638 0.000 0.949 2 K CB 0.806 32.401 32.500 -1.509 0.000 0.976 2 K HN 0.472 nan 8.250 nan 0.000 0.472 3 R N 0.903 121.287 120.500 -0.194 0.000 2.561 3 R HA 0.186 4.517 4.340 -0.016 0.000 0.297 3 R C -0.127 176.348 176.300 0.292 0.000 0.969 3 R CA -0.635 55.461 56.100 -0.006 0.000 0.879 3 R CB 1.855 31.934 30.300 -0.367 0.000 1.178 3 R HN 0.757 nan 8.270 nan 0.000 0.445 4 T N -1.063 113.749 114.554 0.430 0.000 2.788 4 T HA 0.200 4.540 4.350 -0.016 0.000 0.287 4 T C -1.313 173.508 174.700 0.201 0.000 1.007 4 T CA -1.330 60.974 62.100 0.340 0.000 1.005 4 T CB 0.798 69.801 68.868 0.225 0.000 1.012 4 T HN 0.372 nan 8.240 nan 0.000 0.530 5 P HA 0.090 nan 4.420 nan 0.000 0.234 5 P C 0.891 178.172 177.300 -0.031 0.000 1.167 5 P CA 0.601 63.733 63.100 0.054 0.000 0.763 5 P CB -0.018 31.706 31.700 0.040 0.000 0.835 6 L N -2.477 118.685 121.223 -0.102 0.000 2.728 6 L HA 0.197 4.527 4.340 -0.016 0.000 0.238 6 L C 1.976 178.531 176.870 -0.526 0.000 1.143 6 L CA -0.333 54.240 54.840 -0.444 0.000 0.937 6 L CB -0.527 41.079 42.059 -0.756 0.000 1.225 6 L HN -0.175 nan 8.230 nan 0.000 0.507 7 F N 1.940 121.771 119.950 -0.199 0.000 2.065 7 F HA -0.303 4.215 4.527 -0.014 0.000 0.298 7 F C 2.541 178.272 175.800 -0.115 0.000 1.112 7 F CA 2.170 60.147 58.000 -0.039 0.000 1.212 7 F CB -0.017 39.007 39.000 0.040 0.000 0.975 7 F HN 0.147 nan 8.300 nan 0.000 0.476 8 E N 0.732 120.814 120.200 -0.196 0.000 2.130 8 E HA -0.240 4.100 4.350 -0.016 0.000 0.196 8 E C 2.055 178.479 176.600 -0.294 0.000 0.998 8 E CA 1.435 57.681 56.400 -0.257 0.000 0.806 8 E CB -0.140 29.512 29.700 -0.079 0.000 0.738 8 E HN 0.351 nan 8.360 nan 0.000 0.459 9 K N 0.083 120.261 120.400 -0.371 0.000 2.057 9 K HA -0.134 4.176 4.320 -0.016 0.000 0.207 9 K C 2.081 178.559 176.600 -0.204 0.000 1.049 9 K CA 1.131 57.221 56.287 -0.328 0.000 0.931 9 K CB -0.741 31.384 32.500 -0.624 0.000 0.714 9 K HN 0.388 nan 8.250 nan 0.000 0.440 10 H N 0.490 119.463 119.070 -0.161 0.000 2.353 10 H HA -0.033 4.513 4.556 -0.016 0.000 0.300 10 H C 2.336 177.594 175.328 -0.117 0.000 1.090 10 H CA 1.026 57.063 56.048 -0.018 0.000 1.327 10 H CB -0.592 29.095 29.762 -0.125 0.000 1.383 10 H HN -0.114 nan 8.280 nan 0.000 0.508 11 V N 1.126 120.896 119.914 -0.239 0.000 2.343 11 V HA -0.212 3.898 4.120 -0.016 0.000 0.247 11 V C 2.535 178.570 176.094 -0.099 0.000 1.051 11 V CA 1.996 64.139 62.300 -0.262 0.000 1.036 11 V CB -0.380 31.164 31.823 -0.464 0.000 0.654 11 V HN 0.270 nan 8.190 nan 0.000 0.451 12 E N 0.295 120.450 120.200 -0.075 0.000 2.110 12 E HA -0.155 4.186 4.350 -0.016 0.000 0.193 12 E C 1.863 178.495 176.600 0.053 0.000 0.988 12 E CA 1.148 57.542 56.400 -0.010 0.000 0.804 12 E CB -0.352 29.344 29.700 -0.007 0.000 0.745 12 E HN 0.582 nan 8.360 nan 0.000 0.458 13 L N -0.892 120.405 121.223 0.123 0.000 2.622 13 L HA 0.106 4.437 4.340 -0.016 0.000 0.233 13 L C 1.287 178.277 176.870 0.200 0.000 1.156 13 L CA 0.423 55.386 54.840 0.206 0.000 0.866 13 L CB -0.383 41.900 42.059 0.373 0.000 0.980 13 L HN 0.382 nan 8.230 nan 0.000 0.448 14 G N 0.347 109.211 108.800 0.107 0.000 2.198 14 G HA2 -0.288 3.663 3.960 -0.016 0.000 0.260 14 G HA3 -0.288 3.663 3.960 -0.016 0.000 0.260 14 G C 0.412 175.331 174.900 0.031 0.000 1.025 14 G CA 0.146 45.282 45.100 0.061 0.000 0.769 14 G HN 0.533 nan 8.290 nan 0.000 0.507 15 A N -0.363 122.449 122.820 -0.012 0.000 2.425 15 A HA 0.579 4.890 4.320 -0.016 0.000 0.242 15 A C 0.794 178.199 177.584 -0.299 0.000 1.077 15 A CA 0.570 52.460 52.037 -0.245 0.000 0.781 15 A CB 0.441 19.086 19.000 -0.591 0.000 1.020 15 A HN 0.651 nan 8.150 nan 0.000 0.494 16 K N 2.596 122.693 120.400 -0.505 0.000 2.276 16 K HA 0.328 4.638 4.320 -0.016 0.000 0.285 16 K C -0.467 175.898 176.600 -0.392 0.000 1.062 16 K CA -0.426 55.572 56.287 -0.481 0.000 0.918 16 K CB 0.251 32.246 32.500 -0.842 0.000 1.055 16 K HN 0.668 nan 8.250 nan 0.000 0.477 17 M N 3.357 122.834 119.600 -0.205 0.000 2.291 17 M HA 0.336 4.807 4.480 -0.016 0.000 0.324 17 M C -0.234 176.024 176.300 -0.070 0.000 1.148 17 M CA -0.736 54.497 55.300 -0.112 0.000 1.104 17 M CB 1.107 33.713 32.600 0.010 0.000 1.483 17 M HN 0.463 nan 8.290 nan 0.000 0.467 18 V N 0.912 120.814 119.914 -0.022 0.000 3.087 18 V HA 0.378 4.489 4.120 -0.016 0.000 0.306 18 V C -1.589 174.556 176.094 0.086 0.000 1.187 18 V CA -0.809 61.507 62.300 0.026 0.000 0.999 18 V CB 2.466 34.303 31.823 0.024 0.000 1.049 18 V HN 0.870 nan 8.190 nan 0.000 0.431 19 D N 4.085 124.545 120.400 0.101 0.000 2.339 19 D HA 0.257 4.888 4.640 -0.016 0.000 0.241 19 D C -1.361 175.062 176.300 0.206 0.000 1.183 19 D CA 0.099 54.173 54.000 0.123 0.000 0.859 19 D CB 0.931 41.772 40.800 0.067 0.000 1.067 19 D HN 0.377 nan 8.370 nan 0.000 0.484 20 F N 3.411 123.415 119.950 0.090 0.000 2.460 20 F HA 0.458 4.977 4.527 -0.013 0.000 0.341 20 F C 0.502 176.430 175.800 0.214 0.000 1.130 20 F CA -0.575 57.488 58.000 0.106 0.000 0.962 20 F CB 1.169 40.192 39.000 0.037 0.000 1.171 20 F HN 0.503 nan 8.300 nan 0.000 0.436 21 A N 3.994 126.523 122.820 -0.484 0.000 2.783 21 A HA 0.084 4.394 4.320 -0.016 0.000 0.292 21 A C 1.666 179.288 177.584 0.064 0.000 1.495 21 A CA 1.475 53.348 52.037 -0.273 0.000 0.787 21 A CB -2.171 16.589 19.000 -0.400 0.000 1.017 21 A HN 2.641 nan 8.150 nan 0.000 0.516 22 G N -4.353 104.452 108.800 0.009 0.000 2.179 22 G HA2 -0.309 3.641 3.960 -0.016 0.000 0.260 22 G HA3 -0.309 3.641 3.960 -0.016 0.000 0.260 22 G C -0.104 174.703 174.900 -0.155 0.000 0.977 22 G CA 0.645 45.694 45.100 -0.084 0.000 0.641 22 G HN 1.475 nan 8.290 nan 0.000 0.533 23 W N 0.540 121.834 121.300 -0.010 0.000 2.551 23 W HA 0.641 5.291 4.660 -0.017 0.000 0.330 23 W C 0.415 176.944 176.519 0.016 0.000 1.063 23 W CA -1.044 56.308 57.345 0.012 0.000 1.222 23 W CB 1.047 30.548 29.460 0.069 0.000 1.349 23 W HN 0.171 nan 8.180 nan 0.000 0.536 24 E N 3.630 123.946 120.200 0.193 0.000 1.996 24 E HA 0.193 4.534 4.350 -0.016 0.000 0.280 24 E C -0.470 176.269 176.600 0.231 0.000 1.092 24 E CA -0.082 56.404 56.400 0.144 0.000 0.862 24 E CB 0.151 29.852 29.700 0.002 0.000 1.066 24 E HN 0.215 nan 8.360 nan 0.000 0.396 25 M N 4.936 124.625 119.600 0.149 0.000 2.662 25 M HA 0.423 4.894 4.480 -0.016 0.000 0.310 25 M C -2.481 173.753 176.300 -0.109 0.000 1.204 25 M CA -2.878 52.434 55.300 0.022 0.000 0.891 25 M CB 1.580 34.154 32.600 -0.043 0.000 1.732 25 M HN 0.310 nan 8.290 nan 0.000 0.467 26 P HA 0.125 nan 4.420 nan 0.000 0.281 26 P C 0.393 177.484 177.300 -0.348 0.000 1.286 26 P CA -0.268 62.559 63.100 -0.455 0.000 0.772 26 P CB 1.080 32.281 31.700 -0.832 0.000 0.862 27 L N 5.536 126.570 121.223 -0.315 0.000 2.072 27 L HA 0.049 4.379 4.340 -0.016 0.000 0.205 27 L C 0.320 177.156 176.870 -0.057 0.000 1.079 27 L CA 1.696 56.436 54.840 -0.166 0.000 0.752 27 L CB -0.734 41.231 42.059 -0.156 0.000 0.906 27 L HN 0.507 nan 8.230 nan 0.000 0.436 28 Y N -6.467 113.711 120.300 -0.204 0.000 2.687 28 Y HA 0.331 4.872 4.550 -0.015 0.000 0.338 28 Y C -0.582 175.177 175.900 -0.235 0.000 1.189 28 Y CA -1.748 56.268 58.100 -0.140 0.000 1.097 28 Y CB -0.331 38.126 38.460 -0.005 0.000 1.342 28 Y HN -0.051 nan 8.280 nan 0.000 0.461 29 Y N 0.308 120.765 120.300 0.261 0.000 2.422 29 Y HA 0.125 4.666 4.550 -0.016 0.000 0.291 29 Y C 2.102 178.158 175.900 0.259 0.000 1.144 29 Y CA 1.749 59.954 58.100 0.176 0.000 1.208 29 Y CB 0.219 38.754 38.460 0.125 0.000 1.195 29 Y HN 0.848 nan 8.280 nan 0.000 0.535 30 T N -2.937 111.873 114.554 0.426 0.000 3.286 30 T HA 0.317 4.657 4.350 -0.016 0.000 0.237 30 T C 0.549 175.329 174.700 0.132 0.000 0.969 30 T CA 0.464 62.715 62.100 0.251 0.000 1.298 30 T CB -0.166 68.792 68.868 0.150 0.000 1.053 30 T HN 0.139 nan 8.240 nan 0.000 0.402 31 S N -0.718 114.997 115.700 0.026 0.000 2.537 31 S HA 0.546 5.006 4.470 -0.016 0.000 0.271 31 S C 0.544 175.083 174.600 -0.102 0.000 1.148 31 S CA -0.913 57.141 58.200 -0.243 0.000 0.868 31 S CB 0.800 63.940 63.200 -0.101 0.000 1.115 31 S HN 0.247 nan 8.310 nan 0.000 0.461 32 I N 0.899 121.359 120.570 -0.182 0.000 2.208 32 I HA -0.114 4.047 4.170 -0.016 0.000 0.245 32 I C 2.206 178.356 176.117 0.055 0.000 1.097 32 I CA 1.767 63.072 61.300 0.007 0.000 1.363 32 I CB -0.363 37.651 38.000 0.022 0.000 1.051 32 I HN 0.760 nan 8.210 nan 0.000 0.413 33 F N 1.848 121.760 119.950 -0.064 0.000 2.075 33 F HA -0.271 4.247 4.527 -0.016 0.000 0.297 33 F C 2.572 178.354 175.800 -0.031 0.000 1.113 33 F CA 2.135 60.114 58.000 -0.034 0.000 1.218 33 F CB -0.309 38.668 39.000 -0.039 0.000 0.984 33 F HN 0.030 nan 8.300 nan 0.000 0.472 34 E N 0.027 120.275 120.200 0.079 0.000 2.118 34 E HA -0.264 4.077 4.350 -0.016 0.000 0.195 34 E C 2.012 178.537 176.600 -0.125 0.000 0.992 34 E CA 1.766 58.148 56.400 -0.030 0.000 0.804 34 E CB -0.188 29.560 29.700 0.081 0.000 0.741 34 E HN 0.636 nan 8.360 nan 0.000 0.458 35 E N -0.393 119.767 120.200 -0.066 0.000 2.152 35 E HA -0.123 4.218 4.350 -0.016 0.000 0.192 35 E C 2.113 178.650 176.600 -0.104 0.000 0.983 35 E CA 0.937 57.294 56.400 -0.071 0.000 0.818 35 E CB 0.253 29.958 29.700 0.009 0.000 0.758 35 E HN 0.127 nan 8.360 nan 0.000 0.467 36 V N 0.747 120.583 119.914 -0.131 0.000 2.358 36 V HA -0.243 3.868 4.120 -0.016 0.000 0.246 36 V C 2.141 178.098 176.094 -0.228 0.000 1.047 36 V CA 1.451 63.666 62.300 -0.142 0.000 1.035 36 V CB -0.244 31.479 31.823 -0.167 0.000 0.658 36 V HN 0.271 nan 8.190 nan 0.000 0.452 37 M N 0.078 119.450 119.600 -0.379 0.000 2.296 37 M HA -0.004 4.467 4.480 -0.016 0.000 0.265 37 M C 2.078 178.254 176.300 -0.206 0.000 1.064 37 M CA 1.637 56.727 55.300 -0.350 0.000 1.109 37 M CB -0.809 31.493 32.600 -0.497 0.000 1.396 37 M HN 0.326 nan 8.290 nan 0.000 0.430 38 A N -1.093 121.619 122.820 -0.179 0.000 1.898 38 A HA -0.086 4.225 4.320 -0.016 0.000 0.216 38 A C 2.234 179.745 177.584 -0.120 0.000 1.181 38 A CA 1.688 53.640 52.037 -0.142 0.000 0.620 38 A CB -0.952 17.958 19.000 -0.151 0.000 0.819 38 A HN 0.281 nan 8.150 nan 0.000 0.442 39 V N 0.099 119.959 119.914 -0.091 0.000 2.427 39 V HA -0.175 3.936 4.120 -0.016 0.000 0.248 39 V C 2.620 178.698 176.094 -0.027 0.000 1.051 39 V CA 1.799 64.085 62.300 -0.023 0.000 1.048 39 V CB -0.721 31.152 31.823 0.083 0.000 0.666 39 V HN 0.443 nan 8.190 nan 0.000 0.456 40 R N -0.034 120.426 120.500 -0.067 0.000 2.153 40 R HA -0.002 4.329 4.340 -0.016 0.000 0.218 40 R C 2.116 178.391 176.300 -0.042 0.000 1.072 40 R CA 0.965 57.031 56.100 -0.058 0.000 0.990 40 R CB -0.156 30.057 30.300 -0.145 0.000 0.889 40 R HN 0.467 nan 8.270 nan 0.000 0.452 41 K N -0.194 120.167 120.400 -0.066 0.000 2.399 41 K HA 0.023 4.334 4.320 -0.016 0.000 0.196 41 K C 1.139 177.711 176.600 -0.047 0.000 1.117 41 K CA 0.742 56.998 56.287 -0.051 0.000 0.965 41 K CB 0.552 33.014 32.500 -0.063 0.000 0.983 41 K HN 0.121 nan 8.250 nan 0.000 0.531 42 S N -1.276 114.383 115.700 -0.067 0.000 4.002 42 S HA 0.279 4.740 4.470 -0.016 0.000 0.167 42 S C -0.279 174.253 174.600 -0.114 0.000 0.914 42 S CA -0.060 58.096 58.200 -0.074 0.000 1.110 42 S CB 0.959 64.113 63.200 -0.078 0.000 1.714 42 S HN -0.027 nan 8.310 nan 0.000 0.858 43 V N 0.765 120.574 119.914 -0.176 0.000 2.924 43 V HA 0.747 4.857 4.120 -0.016 0.000 0.300 43 V C -1.124 174.778 176.094 -0.321 0.000 1.227 43 V CA 0.351 62.471 62.300 -0.301 0.000 0.954 43 V CB 1.432 32.940 31.823 -0.525 0.000 1.055 43 V HN 1.186 nan 8.190 nan 0.000 0.429 44 G N 5.257 113.875 108.800 -0.303 0.000 2.530 44 G HA2 0.650 4.600 3.960 -0.016 0.000 0.316 44 G HA3 0.650 4.600 3.960 -0.016 0.000 0.316 44 G C -1.052 173.638 174.900 -0.351 0.000 1.298 44 G CA -0.682 44.215 45.100 -0.338 0.000 0.948 44 G HN 1.011 nan 8.290 nan 0.000 0.486 45 M N 2.609 121.981 119.600 -0.379 0.000 2.205 45 M HA 0.707 5.177 4.480 -0.016 0.000 0.344 45 M C -1.641 174.619 176.300 -0.068 0.000 1.085 45 M CA -0.676 54.564 55.300 -0.099 0.000 1.001 45 M CB 0.943 33.479 32.600 -0.106 0.000 1.626 45 M HN 0.333 nan 8.290 nan 0.000 0.442 46 F N 2.261 122.383 119.950 0.287 0.000 2.495 46 F HA 0.358 4.876 4.527 -0.015 0.000 0.327 46 F C -0.072 175.984 175.800 0.427 0.000 1.103 46 F CA -0.853 57.354 58.000 0.345 0.000 0.949 46 F CB 1.217 40.353 39.000 0.228 0.000 1.142 46 F HN 0.473 nan 8.300 nan 0.000 0.457 47 D N 2.385 123.146 120.400 0.602 0.000 2.339 47 D HA 0.306 4.936 4.640 -0.016 0.000 0.241 47 D C -0.030 176.453 176.300 0.304 0.000 1.183 47 D CA -0.165 54.087 54.000 0.419 0.000 0.859 47 D CB 1.156 42.147 40.800 0.320 0.000 1.067 47 D HN 0.345 nan 8.370 nan 0.000 0.484 48 V N 1.418 121.495 119.914 0.272 0.000 2.854 48 V HA 0.273 4.383 4.120 -0.016 0.000 0.366 48 V C 0.973 177.119 176.094 0.087 0.000 1.322 48 V CA -0.473 61.984 62.300 0.262 0.000 1.243 48 V CB 0.042 31.942 31.823 0.129 0.000 1.337 48 V HN 0.331 nan 8.190 nan 0.000 0.585 49 S N 1.705 117.456 115.700 0.085 0.000 2.603 49 S HA -0.058 4.403 4.470 -0.016 0.000 0.229 49 S C 1.726 176.138 174.600 -0.315 0.000 0.972 49 S CA 1.141 59.300 58.200 -0.069 0.000 0.935 49 S CB -0.528 62.672 63.200 -0.000 0.000 0.769 49 S HN 1.003 nan 8.310 nan 0.000 0.536 50 H N 0.024 118.702 119.070 -0.654 0.000 2.529 50 H HA 0.207 4.753 4.556 -0.016 0.000 0.277 50 H C 0.569 175.467 175.328 -0.717 0.000 0.999 50 H CA 0.070 55.302 56.048 -1.360 0.000 1.256 50 H CB -0.486 28.430 29.762 -1.410 0.000 1.402 50 H HN 0.280 nan 8.280 nan 0.000 0.566 51 M N 1.856 120.945 119.600 -0.851 0.000 2.248 51 M HA 0.242 4.712 4.480 -0.016 0.000 0.337 51 M C 1.006 177.078 176.300 -0.380 0.000 1.121 51 M CA 0.152 55.089 55.300 -0.606 0.000 1.155 51 M CB 0.710 33.005 32.600 -0.509 0.000 1.514 51 M HN 0.305 nan 8.290 nan 0.000 0.452 52 G N 1.648 110.237 108.800 -0.353 0.000 2.437 52 G HA2 0.585 4.535 3.960 -0.016 0.000 0.319 52 G HA3 0.585 4.535 3.960 -0.016 0.000 0.319 52 G C -1.106 173.501 174.900 -0.489 0.000 1.158 52 G CA -0.408 44.478 45.100 -0.356 0.000 0.899 52 G HN 0.641 nan 8.290 nan 0.000 0.502 53 E N -0.269 119.677 120.200 -0.424 0.000 2.246 53 E HA 0.474 4.815 4.350 -0.016 0.000 0.266 53 E C -1.209 175.297 176.600 -0.157 0.000 0.880 53 E CA -0.318 55.861 56.400 -0.370 0.000 0.762 53 E CB 2.238 31.796 29.700 -0.238 0.000 1.180 53 E HN 0.405 nan 8.360 nan 0.000 0.416 54 F N 2.267 122.178 119.950 -0.065 0.000 2.508 54 F HA 0.537 5.061 4.527 -0.006 0.000 0.325 54 F C -0.259 175.546 175.800 0.008 0.000 1.090 54 F CA -1.483 56.525 58.000 0.015 0.000 0.945 54 F CB 1.520 40.596 39.000 0.127 0.000 1.156 54 F HN 0.221 nan 8.300 nan 0.000 0.463 55 L N 3.859 125.231 121.223 0.249 0.000 2.341 55 L HA 0.768 5.098 4.340 -0.016 0.000 0.278 55 L C -1.629 175.341 176.870 0.166 0.000 1.005 55 L CA -0.633 54.294 54.840 0.146 0.000 0.818 55 L CB 1.657 43.769 42.059 0.087 0.000 1.259 55 L HN 0.401 nan 8.230 nan 0.000 0.418 56 V N 5.032 125.038 119.914 0.154 0.000 2.378 56 V HA 0.487 4.598 4.120 -0.016 0.000 0.288 56 V C -0.370 175.800 176.094 0.128 0.000 1.016 56 V CA -0.566 61.830 62.300 0.160 0.000 0.840 56 V CB 1.437 33.402 31.823 0.236 0.000 0.994 56 V HN 0.744 nan 8.190 nan 0.000 0.431 57 K N 3.237 123.690 120.400 0.087 0.000 2.378 57 K HA 0.874 5.185 4.320 -0.016 0.000 0.252 57 K C -0.004 176.629 176.600 0.055 0.000 0.931 57 K CA -0.585 55.748 56.287 0.077 0.000 0.794 57 K CB 2.467 35.005 32.500 0.063 0.000 1.181 57 K HN 0.986 nan 8.250 nan 0.000 0.425 58 G N 2.024 110.865 108.800 0.067 0.000 2.333 58 G HA2 -0.022 3.929 3.960 -0.016 0.000 0.330 58 G HA3 -0.022 3.929 3.960 -0.016 0.000 0.330 58 G C -2.820 172.125 174.900 0.075 0.000 1.465 58 G CA -1.063 44.069 45.100 0.053 0.000 0.996 58 G HN 0.268 nan 8.290 nan 0.000 0.655 59 P HA -0.023 nan 4.420 nan 0.000 0.217 59 P C 0.894 178.256 177.300 0.104 0.000 1.148 59 P CA 1.442 64.585 63.100 0.072 0.000 0.828 59 P CB 0.197 31.927 31.700 0.049 0.000 0.783 60 E N -1.411 118.865 120.200 0.126 0.000 2.499 60 E HA 0.290 4.630 4.350 -0.016 0.000 0.207 60 E C 1.364 178.116 176.600 0.253 0.000 1.034 60 E CA -0.277 56.243 56.400 0.200 0.000 1.098 60 E CB 0.023 29.868 29.700 0.242 0.000 1.148 60 E HN 0.116 nan 8.360 nan 0.000 0.447 61 A N 0.636 123.585 122.820 0.215 0.000 1.908 61 A HA -0.166 4.144 4.320 -0.016 0.000 0.218 61 A C 2.306 180.089 177.584 0.332 0.000 1.181 61 A CA 1.263 53.455 52.037 0.258 0.000 0.627 61 A CB -0.438 18.698 19.000 0.228 0.000 0.818 61 A HN 0.198 nan 8.150 nan 0.000 0.445 62 V N 0.879 120.996 119.914 0.338 0.000 2.270 62 V HA -0.241 3.870 4.120 -0.016 0.000 0.245 62 V C 3.005 179.324 176.094 0.376 0.000 1.043 62 V CA 2.421 64.977 62.300 0.427 0.000 1.014 62 V CB -1.013 30.962 31.823 0.255 0.000 0.645 62 V HN 0.813 nan 8.190 nan 0.000 0.447 63 S N 0.009 115.901 115.700 0.320 0.000 2.399 63 S HA -0.215 4.246 4.470 -0.016 0.000 0.231 63 S C 1.952 176.728 174.600 0.294 0.000 1.022 63 S CA 1.536 59.943 58.200 0.345 0.000 0.983 63 S CB -0.726 62.707 63.200 0.390 0.000 0.803 63 S HN 0.497 nan 8.310 nan 0.000 0.480 64 F N 2.983 122.899 119.950 -0.055 0.000 2.084 64 F HA 0.055 4.570 4.527 -0.020 0.000 0.296 64 F C 2.020 177.649 175.800 -0.286 0.000 1.111 64 F CA 0.755 58.385 58.000 -0.617 0.000 1.224 64 F CB -0.509 38.201 39.000 -0.484 0.000 0.991 64 F HN 0.086 nan 8.300 nan 0.000 0.471 65 I N 0.572 120.986 120.570 -0.259 0.000 2.163 65 I HA -0.295 3.866 4.170 -0.016 0.000 0.243 65 I C 2.144 178.091 176.117 -0.282 0.000 1.085 65 I CA 1.891 62.916 61.300 -0.458 0.000 1.347 65 I CB -1.506 36.084 38.000 -0.683 0.000 1.044 65 I HN 0.178 nan 8.210 nan 0.000 0.408 66 D N 0.315 120.717 120.400 0.004 0.000 2.218 66 D HA -0.240 4.391 4.640 -0.016 0.000 0.204 66 D C 2.025 178.398 176.300 0.121 0.000 0.976 66 D CA 0.845 54.911 54.000 0.110 0.000 0.853 66 D CB -0.112 40.830 40.800 0.237 0.000 0.939 66 D HN 0.250 nan 8.370 nan 0.000 0.481 67 F N 0.204 120.113 119.950 -0.068 0.000 2.293 67 F HA 0.100 4.614 4.527 -0.021 0.000 0.297 67 F C 1.700 177.446 175.800 -0.090 0.000 1.089 67 F CA 0.865 58.861 58.000 -0.007 0.000 1.377 67 F CB -0.054 38.939 39.000 -0.010 0.000 1.051 67 F HN -0.039 nan 8.300 nan 0.000 0.511 68 L N 0.331 121.335 121.223 -0.365 0.000 2.127 68 L HA 0.038 4.369 4.340 -0.016 0.000 0.203 68 L C 1.064 177.756 176.870 -0.297 0.000 1.080 68 L CA 0.486 55.063 54.840 -0.438 0.000 0.768 68 L CB -0.506 41.215 42.059 -0.562 0.000 0.924 68 L HN 0.089 nan 8.230 nan 0.000 0.444 69 I N -3.556 116.831 120.570 -0.305 0.000 2.664 69 I HA 0.191 4.352 4.170 -0.016 0.000 0.308 69 I C 1.473 177.302 176.117 -0.480 0.000 0.984 69 I CA -0.416 60.680 61.300 -0.341 0.000 1.213 69 I CB 1.542 39.338 38.000 -0.340 0.000 1.379 69 I HN -0.001 nan 8.210 nan 0.000 0.501 70 T N -0.008 114.176 114.554 -0.617 0.000 2.904 70 T HA -0.008 4.333 4.350 -0.016 0.000 0.267 70 T C 0.993 175.255 174.700 -0.729 0.000 1.059 70 T CA 0.428 61.922 62.100 -1.010 0.000 1.137 70 T CB -0.451 67.972 68.868 -0.742 0.000 0.879 70 T HN 0.658 nan 8.240 nan 0.000 0.467 71 N N 2.184 120.614 118.700 -0.449 0.000 2.445 71 N HA 0.166 4.897 4.740 -0.016 0.000 0.264 71 N C -0.982 174.448 175.510 -0.134 0.000 1.227 71 N CA -0.335 52.555 53.050 -0.267 0.000 0.963 71 N CB 1.057 39.414 38.487 -0.217 0.000 1.188 71 N HN 0.241 nan 8.380 nan 0.000 0.491 72 D N 1.176 121.553 120.400 -0.038 0.000 2.402 72 D HA 0.021 4.651 4.640 -0.016 0.000 0.235 72 D C 0.346 176.718 176.300 0.120 0.000 1.226 72 D CA -0.021 54.003 54.000 0.041 0.000 0.918 72 D CB -0.498 40.324 40.800 0.037 0.000 1.043 72 D HN 0.348 nan 8.370 nan 0.000 0.506 73 F N 2.495 122.434 119.950 -0.018 0.000 2.619 73 F HA -0.001 4.518 4.527 -0.013 0.000 0.293 73 F C 2.342 178.166 175.800 0.040 0.000 1.119 73 F CA 0.733 58.738 58.000 0.009 0.000 1.445 73 F CB -0.016 38.983 39.000 -0.001 0.000 1.119 73 F HN 0.409 nan 8.300 nan 0.000 0.573 74 S N -0.641 115.114 115.700 0.091 0.000 2.399 74 S HA -0.193 4.267 4.470 -0.016 0.000 0.231 74 S C 2.114 176.683 174.600 -0.053 0.000 1.022 74 S CA 1.392 59.608 58.200 0.027 0.000 0.983 74 S CB -1.109 62.145 63.200 0.090 0.000 0.803 74 S HN 0.443 nan 8.310 nan 0.000 0.480 75 S N 1.324 116.994 115.700 -0.050 0.000 2.458 75 S HA 0.279 4.740 4.470 -0.016 0.000 0.223 75 S C 0.782 175.324 174.600 -0.097 0.000 1.019 75 S CA -0.390 57.780 58.200 -0.050 0.000 0.937 75 S CB -0.860 62.333 63.200 -0.010 0.000 0.788 75 S HN 0.490 nan 8.310 nan 0.000 0.511 76 L N 3.972 125.092 121.223 -0.172 0.000 2.601 76 L HA 0.156 4.487 4.340 -0.016 0.000 0.277 76 L C -1.867 174.891 176.870 -0.186 0.000 1.219 76 L CA -0.994 53.731 54.840 -0.191 0.000 0.915 76 L CB 0.048 41.922 42.059 -0.309 0.000 1.160 76 L HN 0.262 nan 8.230 nan 0.000 0.494 77 P HA 0.179 nan 4.420 nan 0.000 0.280 77 P C -1.052 176.199 177.300 -0.081 0.000 1.272 77 P CA -0.810 62.240 63.100 -0.084 0.000 0.819 77 P CB 0.823 32.489 31.700 -0.057 0.000 1.122 78 D N -0.314 120.047 120.400 -0.065 0.000 2.478 78 D HA 0.209 4.839 4.640 -0.016 0.000 0.234 78 D C 1.566 177.763 176.300 -0.171 0.000 1.154 78 D CA 1.797 55.760 54.000 -0.062 0.000 0.874 78 D CB -0.408 40.365 40.800 -0.045 0.000 1.198 78 D HN 0.735 nan 8.370 nan 0.000 0.455 79 G N 0.651 109.244 108.800 -0.345 0.000 2.148 79 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.254 79 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.254 79 G C 0.311 174.786 174.900 -0.708 0.000 0.981 79 G CA 0.220 44.763 45.100 -0.928 0.000 0.670 79 G HN 0.400 nan 8.290 nan 0.000 0.528 80 K N 0.084 120.393 120.400 -0.152 0.000 2.259 80 K HA 0.861 5.172 4.320 -0.016 0.000 0.249 80 K C 0.125 176.918 176.600 0.322 0.000 0.942 80 K CA 0.151 56.483 56.287 0.076 0.000 0.816 80 K CB 1.978 34.496 32.500 0.029 0.000 1.155 80 K HN 0.630 nan 8.250 nan 0.000 0.428 81 A N 2.710 125.670 122.820 0.233 0.000 2.350 81 A HA 0.839 5.150 4.320 -0.016 0.000 0.318 81 A C -1.078 176.688 177.584 0.303 0.000 1.132 81 A CA -0.769 51.356 52.037 0.145 0.000 0.811 81 A CB 1.120 19.909 19.000 -0.352 0.000 1.313 81 A HN 0.721 nan 8.150 nan 0.000 0.454 82 I N -0.303 120.450 120.570 0.304 0.000 2.692 82 I HA 0.453 4.614 4.170 -0.016 0.000 0.293 82 I C -1.834 174.418 176.117 0.225 0.000 1.200 82 I CA -0.707 60.742 61.300 0.249 0.000 1.036 82 I CB 1.840 39.962 38.000 0.203 0.000 1.258 82 I HN 0.791 nan 8.210 nan 0.000 0.421 83 Y N 6.960 127.255 120.300 -0.009 0.000 2.299 83 Y HA 0.698 5.240 4.550 -0.014 0.000 0.326 83 Y C -0.164 175.612 175.900 -0.207 0.000 1.164 83 Y CA 0.346 58.407 58.100 -0.064 0.000 1.234 83 Y CB 1.290 39.681 38.460 -0.115 0.000 1.219 83 Y HN 0.611 nan 8.280 nan 0.000 0.497 84 S N 3.294 118.427 115.700 -0.945 0.000 2.683 84 S HA 0.745 5.205 4.470 -0.016 0.000 0.269 84 S C -2.150 171.955 174.600 -0.825 0.000 1.165 84 S CA -0.606 57.100 58.200 -0.822 0.000 0.840 84 S CB 0.587 63.506 63.200 -0.469 0.000 1.169 84 S HN 0.592 nan 8.310 nan 0.000 0.490 85 V N 2.028 121.585 119.914 -0.596 0.000 3.046 85 V HA 0.698 4.809 4.120 -0.016 0.000 0.316 85 V C -0.486 175.385 176.094 -0.371 0.000 1.104 85 V CA -0.724 61.308 62.300 -0.446 0.000 1.006 85 V CB 1.975 33.569 31.823 -0.381 0.000 1.058 85 V HN 0.882 nan 8.190 nan 0.000 0.440 86 M N 2.347 121.763 119.600 -0.307 0.000 2.197 86 M HA 0.543 5.014 4.480 -0.016 0.000 0.301 86 M C -1.386 174.747 176.300 -0.277 0.000 0.987 86 M CA -0.052 55.087 55.300 -0.269 0.000 0.921 86 M CB 1.073 33.529 32.600 -0.241 0.000 1.569 86 M HN 0.731 nan 8.290 nan 0.000 0.431 87 C N 3.250 122.424 119.300 -0.212 0.000 2.399 87 C HA 0.648 5.099 4.460 -0.016 0.000 0.348 87 C C 0.232 175.080 174.990 -0.237 0.000 1.183 87 C CA -0.798 58.098 59.018 -0.204 0.000 2.023 87 C CB 1.362 29.047 27.740 -0.092 0.000 2.361 87 C HN 0.947 nan 8.230 nan 0.000 0.521 88 N N 0.993 119.523 118.700 -0.283 0.000 2.418 88 N HA 0.169 4.899 4.740 -0.016 0.000 0.283 88 N C 0.654 176.162 175.510 -0.004 0.000 1.267 88 N CA -0.404 52.493 53.050 -0.256 0.000 0.975 88 N CB 0.215 38.505 38.487 -0.329 0.000 1.167 88 N HN 0.534 nan 8.380 nan 0.000 0.581 89 E N -0.497 119.772 120.200 0.115 0.000 2.160 89 E HA -0.139 4.201 4.350 -0.016 0.000 0.195 89 E C 0.223 176.843 176.600 0.033 0.000 0.991 89 E CA 1.019 57.476 56.400 0.094 0.000 0.810 89 E CB -0.367 29.414 29.700 0.135 0.000 0.742 89 E HN 0.537 nan 8.360 nan 0.000 0.466 90 N N -0.368 118.342 118.700 0.017 0.000 2.322 90 N HA 0.031 4.761 4.740 -0.016 0.000 0.194 90 N C 0.942 176.450 175.510 -0.004 0.000 1.126 90 N CA 0.796 53.850 53.050 0.008 0.000 0.845 90 N CB 1.043 39.535 38.487 0.007 0.000 0.976 90 N HN 0.248 nan 8.380 nan 0.000 0.475 91 G N -0.042 108.747 108.800 -0.019 0.000 2.159 91 G HA2 -0.227 3.724 3.960 -0.016 0.000 0.256 91 G HA3 -0.227 3.724 3.960 -0.016 0.000 0.256 91 G C 0.482 175.343 174.900 -0.065 0.000 0.977 91 G CA 0.085 45.168 45.100 -0.028 0.000 0.652 91 G HN 0.570 nan 8.290 nan 0.000 0.531 92 G N -0.458 108.298 108.800 -0.075 0.000 2.467 92 G HA2 0.549 4.499 3.960 -0.016 0.000 0.257 92 G HA3 0.549 4.499 3.960 -0.016 0.000 0.257 92 G C 0.291 175.121 174.900 -0.116 0.000 1.227 92 G CA -0.668 44.382 45.100 -0.083 0.000 0.835 92 G HN 0.646 nan 8.290 nan 0.000 0.556 93 I N 2.119 122.643 120.570 -0.076 0.000 2.379 93 I HA 0.077 4.237 4.170 -0.016 0.000 0.290 93 I C 1.063 177.197 176.117 0.027 0.000 1.063 93 I CA -0.147 61.126 61.300 -0.044 0.000 1.351 93 I CB 1.071 39.089 38.000 0.030 0.000 1.410 93 I HN 0.466 nan 8.210 nan 0.000 0.505 94 I N 3.815 124.273 120.570 -0.186 0.000 2.406 94 I HA -0.021 4.139 4.170 -0.016 0.000 0.249 94 I C 0.469 176.295 176.117 -0.484 0.000 1.122 94 I CA 1.151 62.259 61.300 -0.319 0.000 1.431 94 I CB 0.040 37.683 38.000 -0.595 0.000 1.087 94 I HN 0.657 nan 8.210 nan 0.000 0.424 95 D N -0.636 119.501 120.400 -0.440 0.000 2.798 95 D HA 0.100 4.730 4.640 -0.016 0.000 0.265 95 D C -1.988 174.133 176.300 -0.299 0.000 1.223 95 D CA -0.563 53.057 54.000 -0.634 0.000 0.743 95 D CB 1.278 41.731 40.800 -0.578 0.000 1.276 95 D HN 0.030 nan 8.370 nan 0.000 0.421 96 D N 0.986 121.267 120.400 -0.198 0.000 2.326 96 D HA 0.721 5.352 4.640 -0.016 0.000 0.251 96 D C 0.116 176.286 176.300 -0.216 0.000 1.023 96 D CA -0.526 53.343 54.000 -0.219 0.000 0.966 96 D CB 1.573 42.336 40.800 -0.062 0.000 1.156 96 D HN 0.583 nan 8.370 nan 0.000 0.494 97 L N -3.660 117.391 121.223 -0.285 0.000 2.933 97 L HA 0.734 5.064 4.340 -0.016 0.000 0.271 97 L C -1.780 175.033 176.870 -0.095 0.000 1.071 97 L CA -1.189 53.549 54.840 -0.169 0.000 0.938 97 L CB 1.713 43.654 42.059 -0.196 0.000 1.534 97 L HN 0.206 nan 8.230 nan 0.000 0.396 98 V N 1.264 121.171 119.914 -0.012 0.000 2.531 98 V HA 0.618 4.728 4.120 -0.016 0.000 0.301 98 V C -0.430 175.716 176.094 0.087 0.000 1.034 98 V CA -0.494 61.859 62.300 0.088 0.000 0.865 98 V CB 1.903 33.796 31.823 0.117 0.000 0.995 98 V HN 0.532 nan 8.190 nan 0.000 0.424 99 V N 5.110 125.076 119.914 0.087 0.000 2.417 99 V HA 0.478 4.589 4.120 -0.016 0.000 0.291 99 V C -0.912 175.370 176.094 0.314 0.000 1.024 99 V CA -0.788 61.575 62.300 0.105 0.000 0.861 99 V CB 1.584 33.285 31.823 -0.204 0.000 0.985 99 V HN 0.745 nan 8.190 nan 0.000 0.436 100 Y N 3.175 123.495 120.300 0.033 0.000 2.326 100 Y HA 0.417 4.958 4.550 -0.015 0.000 0.337 100 Y C 0.716 176.836 175.900 0.367 0.000 1.023 100 Y CA -0.759 57.374 58.100 0.055 0.000 1.143 100 Y CB 1.474 39.615 38.460 -0.531 0.000 1.183 100 Y HN 0.372 nan 8.280 nan 0.000 0.485 101 K N 4.336 125.145 120.400 0.682 0.000 2.206 101 K HA 0.181 4.491 4.320 -0.016 0.000 0.268 101 K C 0.211 177.116 176.600 0.509 0.000 1.111 101 K CA 0.052 56.639 56.287 0.500 0.000 0.955 101 K CB 0.494 33.026 32.500 0.054 0.000 1.406 101 K HN 0.678 nan 8.250 nan 0.000 0.427 102 V N 1.726 121.935 119.914 0.491 0.000 2.323 102 V HA -0.120 3.990 4.120 -0.016 0.000 0.244 102 V C 1.033 177.267 176.094 0.233 0.000 1.041 102 V CA 1.706 64.267 62.300 0.434 0.000 1.025 102 V CB -0.272 31.740 31.823 0.314 0.000 0.656 102 V HN 0.885 nan 8.190 nan 0.000 0.451 103 S N -3.028 112.786 115.700 0.189 0.000 2.636 103 S HA 0.396 4.857 4.470 -0.016 0.000 0.268 103 S C -2.704 171.967 174.600 0.118 0.000 1.159 103 S CA -0.670 57.601 58.200 0.118 0.000 0.815 103 S CB 1.103 64.363 63.200 0.100 0.000 1.130 103 S HN -0.027 nan 8.310 nan 0.000 0.471 104 P HA 0.019 nan 4.420 nan 0.000 0.219 104 P C -0.060 177.312 177.300 0.121 0.000 1.146 104 P CA 1.445 64.599 63.100 0.090 0.000 0.808 104 P CB -0.142 31.596 31.700 0.063 0.000 0.779 105 D N -1.678 118.790 120.400 0.112 0.000 2.368 105 D HA 0.096 4.726 4.640 -0.016 0.000 0.218 105 D C 0.206 176.582 176.300 0.127 0.000 1.112 105 D CA 0.238 54.305 54.000 0.111 0.000 0.834 105 D CB 0.247 41.096 40.800 0.082 0.000 0.953 105 D HN 0.192 nan 8.370 nan 0.000 0.505 106 E N 0.494 120.789 120.200 0.158 0.000 2.321 106 E HA 0.637 4.977 4.350 -0.016 0.000 0.281 106 E C -1.769 174.966 176.600 0.225 0.000 0.910 106 E CA -0.763 55.736 56.400 0.165 0.000 0.770 106 E CB 1.627 31.408 29.700 0.135 0.000 1.225 106 E HN 0.012 nan 8.360 nan 0.000 0.417 107 A N 4.580 127.528 122.820 0.214 0.000 2.475 107 A HA 0.744 5.055 4.320 -0.016 0.000 0.301 107 A C -1.576 176.081 177.584 0.121 0.000 1.059 107 A CA -0.626 51.557 52.037 0.243 0.000 0.710 107 A CB 1.118 20.265 19.000 0.245 0.000 1.288 107 A HN 0.538 nan 8.150 nan 0.000 0.408 108 L N 1.914 123.175 121.223 0.064 0.000 2.362 108 L HA 0.579 4.909 4.340 -0.016 0.000 0.275 108 L C -0.595 176.227 176.870 -0.080 0.000 0.998 108 L CA -0.281 54.512 54.840 -0.077 0.000 0.820 108 L CB 1.961 43.829 42.059 -0.320 0.000 1.270 108 L HN 0.746 nan 8.230 nan 0.000 0.415 109 M N 3.722 123.278 119.600 -0.072 0.000 2.227 109 M HA 0.474 4.945 4.480 -0.016 0.000 0.335 109 M C -0.925 175.221 176.300 -0.257 0.000 1.053 109 M CA -0.721 54.519 55.300 -0.101 0.000 0.973 109 M CB 2.293 34.897 32.600 0.005 0.000 1.623 109 M HN 0.177 nan 8.290 nan 0.000 0.434 110 V N 4.606 124.391 119.914 -0.216 0.000 2.357 110 V HA 0.613 4.724 4.120 -0.016 0.000 0.284 110 V C -0.084 175.838 176.094 -0.286 0.000 1.018 110 V CA -0.705 61.428 62.300 -0.278 0.000 0.841 110 V CB 1.415 33.146 31.823 -0.154 0.000 0.991 110 V HN 0.745 nan 8.190 nan 0.000 0.437 111 V N 2.309 121.981 119.914 -0.404 0.000 3.158 111 V HA 0.692 4.802 4.120 -0.016 0.000 0.315 111 V C -0.102 175.813 176.094 -0.298 0.000 1.148 111 V CA -1.193 60.905 62.300 -0.336 0.000 1.042 111 V CB 2.197 33.796 31.823 -0.374 0.000 1.101 111 V HN 0.664 nan 8.190 nan 0.000 0.448 112 N N 0.784 119.348 118.700 -0.227 0.000 2.518 112 N HA 0.307 5.037 4.740 -0.016 0.000 0.266 112 N C 1.270 176.698 175.510 -0.137 0.000 1.196 112 N CA 0.536 53.483 53.050 -0.172 0.000 0.947 112 N CB 1.772 40.206 38.487 -0.090 0.000 1.098 112 N HN 1.022 nan 8.380 nan 0.000 0.450 113 A N 2.724 125.470 122.820 -0.125 0.000 1.903 113 A HA -0.224 4.087 4.320 -0.016 0.000 0.219 113 A C 2.029 179.666 177.584 0.087 0.000 1.191 113 A CA 2.359 54.385 52.037 -0.018 0.000 0.638 113 A CB -0.849 18.172 19.000 0.035 0.000 0.823 113 A HN 0.762 nan 8.150 nan 0.000 0.451 114 A N -0.762 122.072 122.820 0.024 0.000 2.121 114 A HA -0.092 4.218 4.320 -0.016 0.000 0.218 114 A C 1.497 179.096 177.584 0.023 0.000 1.154 114 A CA 1.471 53.517 52.037 0.015 0.000 0.679 114 A CB -0.359 18.623 19.000 -0.030 0.000 0.795 114 A HN 0.557 nan 8.150 nan 0.000 0.458 115 N N -0.607 118.086 118.700 -0.011 0.000 2.203 115 N HA 0.215 4.946 4.740 -0.016 0.000 0.207 115 N C 1.131 176.681 175.510 0.066 0.000 1.130 115 N CA -0.014 53.020 53.050 -0.027 0.000 0.861 115 N CB 0.119 38.495 38.487 -0.185 0.000 1.005 115 N HN 0.482 nan 8.380 nan 0.000 0.507 116 I N 1.288 121.922 120.570 0.107 0.000 2.118 116 I HA -0.310 3.850 4.170 -0.016 0.000 0.241 116 I C 2.496 178.812 176.117 0.332 0.000 1.070 116 I CA 1.516 62.960 61.300 0.240 0.000 1.327 116 I CB -0.072 38.039 38.000 0.185 0.000 1.034 116 I HN 0.224 nan 8.210 nan 0.000 0.405 117 E N 1.328 121.651 120.200 0.206 0.000 2.031 117 E HA -0.300 4.041 4.350 -0.016 0.000 0.193 117 E C 2.277 178.995 176.600 0.196 0.000 0.994 117 E CA 1.557 58.071 56.400 0.190 0.000 0.800 117 E CB -0.016 29.754 29.700 0.118 0.000 0.752 117 E HN 0.300 nan 8.360 nan 0.000 0.447 118 K N 0.217 120.704 120.400 0.146 0.000 2.032 118 K HA -0.201 4.109 4.320 -0.016 0.000 0.209 118 K C 1.729 178.435 176.600 0.176 0.000 1.048 118 K CA 1.996 58.358 56.287 0.125 0.000 0.927 118 K CB -0.054 32.478 32.500 0.052 0.000 0.712 118 K HN 0.082 nan 8.250 nan 0.000 0.441 119 D N 0.172 120.691 120.400 0.198 0.000 2.092 119 D HA -0.179 4.452 4.640 -0.016 0.000 0.193 119 D C 1.657 178.137 176.300 0.300 0.000 0.994 119 D CA 1.008 55.176 54.000 0.280 0.000 0.828 119 D CB -0.412 40.617 40.800 0.382 0.000 0.963 119 D HN 0.175 nan 8.370 nan 0.000 0.450 120 F N 1.623 121.589 119.950 0.027 0.000 2.126 120 F HA -0.149 4.370 4.527 -0.014 0.000 0.299 120 F C 1.891 177.610 175.800 -0.134 0.000 1.096 120 F CA 1.390 59.151 58.000 -0.398 0.000 1.255 120 F CB -0.469 38.233 39.000 -0.496 0.000 0.997 120 F HN -0.041 nan 8.300 nan 0.000 0.479 121 N N -0.833 117.876 118.700 0.016 0.000 2.142 121 N HA -0.257 4.474 4.740 -0.016 0.000 0.186 121 N C 1.985 177.509 175.510 0.024 0.000 1.023 121 N CA 1.085 54.118 53.050 -0.028 0.000 0.852 121 N CB -0.591 37.946 38.487 0.084 0.000 0.998 121 N HN 0.487 nan 8.380 nan 0.000 0.424 122 W N 2.228 123.511 121.300 -0.029 0.000 2.355 122 W HA -0.113 4.536 4.660 -0.019 0.000 0.309 122 W C 1.576 178.169 176.519 0.123 0.000 1.206 122 W CA 1.052 58.435 57.345 0.064 0.000 1.284 122 W CB -0.284 29.193 29.460 0.029 0.000 1.145 122 W HN 0.018 nan 8.180 nan 0.000 0.502 123 I N 1.024 121.621 120.570 0.045 0.000 2.179 123 I HA -0.339 3.822 4.170 -0.016 0.000 0.242 123 I C 2.576 178.663 176.117 -0.049 0.000 1.088 123 I CA 1.518 62.798 61.300 -0.033 0.000 1.357 123 I CB -0.630 37.350 38.000 -0.034 0.000 1.051 123 I HN -0.128 nan 8.210 nan 0.000 0.409 124 K N 0.641 120.854 120.400 -0.311 0.000 2.097 124 K HA -0.136 4.174 4.320 -0.016 0.000 0.206 124 K C 2.035 178.503 176.600 -0.221 0.000 1.049 124 K CA 1.778 57.858 56.287 -0.344 0.000 0.933 124 K CB -0.195 31.976 32.500 -0.549 0.000 0.717 124 K HN 0.378 nan 8.250 nan 0.000 0.442 125 S N 0.115 115.673 115.700 -0.237 0.000 2.660 125 S HA -0.071 4.390 4.470 -0.016 0.000 0.228 125 S C 0.882 175.173 174.600 -0.517 0.000 0.966 125 S CA 0.511 58.514 58.200 -0.328 0.000 0.940 125 S CB -0.252 62.742 63.200 -0.343 0.000 0.773 125 S HN 0.299 nan 8.310 nan 0.000 0.535 126 H N 0.278 119.250 119.070 -0.163 0.000 3.230 126 H HA 0.271 4.823 4.556 -0.006 0.000 0.259 126 H C 1.455 176.937 175.328 0.256 0.000 1.195 126 H CA 0.675 56.730 56.048 0.012 0.000 1.112 126 H CB 0.667 30.367 29.762 -0.103 0.000 1.638 126 H HN 0.637 nan 8.280 nan 0.000 0.624 127 S N 0.188 115.946 115.700 0.096 0.000 2.528 127 S HA -0.061 4.400 4.470 -0.016 0.000 0.219 127 S C 1.924 176.498 174.600 -0.044 0.000 0.985 127 S CA 0.192 58.263 58.200 -0.214 0.000 0.914 127 S CB 0.514 63.449 63.200 -0.442 0.000 0.776 127 S HN 0.245 nan 8.310 nan 0.000 0.526 128 K N 2.202 122.595 120.400 -0.012 0.000 2.030 128 K HA -0.236 4.075 4.320 -0.016 0.000 0.222 128 K C 0.626 177.189 176.600 -0.062 0.000 1.056 128 K CA 2.248 58.507 56.287 -0.046 0.000 0.957 128 K CB -0.467 31.997 32.500 -0.060 0.000 0.727 128 K HN 0.398 nan 8.250 nan 0.000 0.452 129 N N -0.506 118.150 118.700 -0.072 0.000 2.362 129 N HA 0.137 4.868 4.740 -0.016 0.000 0.211 129 N C -1.208 173.941 175.510 -0.602 0.000 1.170 129 N CA 0.238 53.096 53.050 -0.321 0.000 0.828 129 N CB 0.188 38.416 38.487 -0.433 0.000 1.034 129 N HN 0.039 nan 8.380 nan 0.000 0.475 130 F N -0.734 119.116 119.950 -0.166 0.000 2.540 130 F HA 0.227 4.742 4.527 -0.020 0.000 0.317 130 F C 0.253 175.944 175.800 -0.182 0.000 1.104 130 F CA -1.525 56.376 58.000 -0.165 0.000 0.913 130 F CB 1.293 40.169 39.000 -0.207 0.000 1.170 130 F HN -0.189 nan 8.300 nan 0.000 0.450 131 D N 3.443 123.865 120.400 0.036 0.000 2.508 131 D HA 0.368 4.999 4.640 -0.016 0.000 0.224 131 D C -0.808 175.490 176.300 -0.004 0.000 1.171 131 D CA 0.279 54.275 54.000 -0.006 0.000 1.006 131 D CB -0.001 40.798 40.800 -0.001 0.000 1.073 131 D HN 0.381 nan 8.370 nan 0.000 0.513 132 V N -0.525 119.346 119.914 -0.072 0.000 3.216 132 V HA 0.654 4.765 4.120 -0.016 0.000 0.302 132 V C -0.857 175.159 176.094 -0.131 0.000 1.286 132 V CA -1.043 61.197 62.300 -0.101 0.000 1.048 132 V CB 2.121 33.820 31.823 -0.207 0.000 1.081 132 V HN 0.147 nan 8.190 nan 0.000 0.442 133 E N 0.733 120.884 120.200 -0.082 0.000 2.224 133 E HA 0.705 5.046 4.350 -0.016 0.000 0.265 133 E C -1.562 175.019 176.600 -0.031 0.000 0.878 133 E CA -0.738 55.625 56.400 -0.062 0.000 0.759 133 E CB 2.582 32.270 29.700 -0.020 0.000 1.164 133 E HN 0.663 nan 8.360 nan 0.000 0.414 134 V N 2.468 122.359 119.914 -0.038 0.000 2.435 134 V HA 0.492 4.603 4.120 -0.016 0.000 0.290 134 V C -0.206 175.986 176.094 0.164 0.000 1.030 134 V CA -0.496 61.832 62.300 0.046 0.000 0.881 134 V CB 1.521 33.319 31.823 -0.043 0.000 0.983 134 V HN 0.779 nan 8.190 nan 0.000 0.445 135 S N 2.795 118.645 115.700 0.251 0.000 2.569 135 S HA 0.514 4.975 4.470 -0.016 0.000 0.280 135 S C -0.890 173.804 174.600 0.157 0.000 1.111 135 S CA -0.903 57.444 58.200 0.245 0.000 0.887 135 S CB 1.684 64.953 63.200 0.116 0.000 1.095 135 S HN 0.748 nan 8.310 nan 0.000 0.476 136 N N 1.399 119.988 118.700 -0.186 0.000 2.457 136 N HA 0.397 5.128 4.740 -0.016 0.000 0.250 136 N C 0.501 175.957 175.510 -0.090 0.000 0.982 136 N CA -0.742 52.124 53.050 -0.307 0.000 0.941 136 N CB 0.519 38.385 38.487 -1.036 0.000 1.120 136 N HN 0.788 nan 8.380 nan 0.000 0.505 137 I N 0.889 121.466 120.570 0.011 0.000 3.941 137 I HA 0.231 4.392 4.170 -0.016 0.000 0.335 137 I C 0.835 176.940 176.117 -0.020 0.000 1.402 137 I CA -0.357 60.936 61.300 -0.011 0.000 1.112 137 I CB 0.468 38.464 38.000 -0.007 0.000 1.043 137 I HN 0.272 nan 8.210 nan 0.000 0.395 138 S N 1.698 117.388 115.700 -0.017 0.000 2.374 138 S HA -0.247 4.213 4.470 -0.016 0.000 0.227 138 S C 1.567 176.184 174.600 0.028 0.000 1.037 138 S CA 2.260 60.452 58.200 -0.014 0.000 1.024 138 S CB -0.431 62.775 63.200 0.010 0.000 0.861 138 S HN 0.617 nan 8.310 nan 0.000 0.456 139 D N 0.937 121.354 120.400 0.029 0.000 2.265 139 D HA -0.096 4.534 4.640 -0.016 0.000 0.208 139 D C 1.551 177.875 176.300 0.040 0.000 0.977 139 D CA 1.525 55.552 54.000 0.046 0.000 0.871 139 D CB -0.039 40.769 40.800 0.014 0.000 0.925 139 D HN 0.574 nan 8.370 nan 0.000 0.485 140 T N -4.027 110.539 114.554 0.019 0.000 3.288 140 T HA 0.299 4.640 4.350 -0.016 0.000 0.293 140 T C 0.040 174.744 174.700 0.007 0.000 1.008 140 T CA -0.604 61.505 62.100 0.016 0.000 0.929 140 T CB 0.413 69.286 68.868 0.008 0.000 1.152 140 T HN -0.204 nan 8.240 nan 0.000 0.517 141 T N 2.042 116.596 114.554 0.001 0.000 2.848 141 T HA 0.795 5.136 4.350 -0.016 0.000 0.285 141 T C -0.371 174.317 174.700 -0.019 0.000 0.995 141 T CA -0.594 61.494 62.100 -0.020 0.000 0.970 141 T CB 1.732 70.567 68.868 -0.055 0.000 0.976 141 T HN 0.511 nan 8.240 nan 0.000 0.441 142 A N 2.391 125.205 122.820 -0.010 0.000 2.322 142 A HA 0.963 5.274 4.320 -0.016 0.000 0.327 142 A C -1.402 176.182 177.584 -0.000 0.000 1.134 142 A CA -0.720 51.320 52.037 0.004 0.000 0.831 142 A CB 1.169 20.190 19.000 0.035 0.000 1.288 142 A HN 0.674 nan 8.150 nan 0.000 0.472 143 L N 0.823 122.061 121.223 0.025 0.000 2.516 143 L HA 0.641 4.972 4.340 -0.016 0.000 0.267 143 L C -1.546 175.401 176.870 0.128 0.000 0.957 143 L CA 0.026 54.890 54.840 0.040 0.000 0.860 143 L CB 1.451 43.493 42.059 -0.030 0.000 1.265 143 L HN 0.615 nan 8.230 nan 0.000 0.403 144 I N 4.191 124.867 120.570 0.177 0.000 2.465 144 I HA 0.730 4.891 4.170 -0.016 0.000 0.291 144 I C -0.104 176.190 176.117 0.295 0.000 1.014 144 I CA -0.761 60.711 61.300 0.287 0.000 1.093 144 I CB 2.102 40.293 38.000 0.317 0.000 1.267 144 I HN 0.767 nan 8.210 nan 0.000 0.431 145 A N 6.239 129.281 122.820 0.371 0.000 2.260 145 A HA 0.610 4.921 4.320 -0.016 0.000 0.314 145 A C -1.150 176.739 177.584 0.508 0.000 1.257 145 A CA -0.224 52.038 52.037 0.375 0.000 0.871 145 A CB 0.351 19.524 19.000 0.288 0.000 1.166 145 A HN 0.550 nan 8.150 nan 0.000 0.522 146 F N 3.146 123.257 119.950 0.269 0.000 2.311 146 F HA 0.375 4.892 4.527 -0.016 0.000 0.371 146 F C -0.105 175.848 175.800 0.255 0.000 1.083 146 F CA -0.294 57.844 58.000 0.231 0.000 1.113 146 F CB 1.122 40.237 39.000 0.192 0.000 1.349 146 F HN 0.554 nan 8.300 nan 0.000 0.470 147 Q N 3.610 123.466 119.800 0.093 0.000 2.342 147 Q HA 0.814 5.144 4.340 -0.016 0.000 0.267 147 Q C -0.171 175.816 176.000 -0.022 0.000 1.038 147 Q CA -0.889 54.973 55.803 0.099 0.000 0.832 147 Q CB 2.278 31.151 28.738 0.226 0.000 1.323 147 Q HN 0.877 nan 8.270 nan 0.000 0.448 148 G N 1.827 110.630 108.800 0.005 0.000 2.345 148 G HA2 0.060 4.010 3.960 -0.016 0.000 0.310 148 G HA3 0.060 4.010 3.960 -0.016 0.000 0.310 148 G C -2.594 172.310 174.900 0.005 0.000 1.476 148 G CA -0.757 44.332 45.100 -0.019 0.000 0.978 148 G HN 0.283 nan 8.290 nan 0.000 0.656 149 P HA -0.050 nan 4.420 nan 0.000 0.222 149 P C 0.841 178.160 177.300 0.032 0.000 1.147 149 P CA 1.158 64.269 63.100 0.018 0.000 0.790 149 P CB 0.215 31.922 31.700 0.011 0.000 0.780 150 K N -0.873 119.537 120.400 0.018 0.000 2.399 150 K HA 0.338 4.649 4.320 -0.016 0.000 0.204 150 K C 1.800 178.446 176.600 0.077 0.000 1.023 150 K CA -0.004 56.306 56.287 0.037 0.000 1.127 150 K CB 0.235 32.739 32.500 0.008 0.000 0.856 150 K HN -0.051 nan 8.250 nan 0.000 0.514 151 A N 1.644 124.522 122.820 0.096 0.000 1.877 151 A HA -0.268 4.043 4.320 -0.016 0.000 0.216 151 A C 2.217 180.059 177.584 0.429 0.000 1.186 151 A CA 1.555 53.724 52.037 0.220 0.000 0.620 151 A CB -0.360 18.794 19.000 0.256 0.000 0.822 151 A HN 0.389 nan 8.150 nan 0.000 0.443 152 Q N 0.166 120.219 119.800 0.422 0.000 2.020 152 Q HA -0.252 4.078 4.340 -0.016 0.000 0.202 152 Q C 2.040 178.139 176.000 0.165 0.000 0.982 152 Q CA 2.084 58.104 55.803 0.362 0.000 0.838 152 Q CB -0.337 28.641 28.738 0.400 0.000 0.899 152 Q HN 0.851 nan 8.270 nan 0.000 0.423 153 E N -0.829 119.457 120.200 0.143 0.000 2.153 153 E HA -0.169 4.172 4.350 -0.016 0.000 0.194 153 E C 1.647 178.297 176.600 0.084 0.000 0.988 153 E CA 1.636 58.089 56.400 0.088 0.000 0.811 153 E CB -0.249 29.493 29.700 0.070 0.000 0.746 153 E HN 0.269 nan 8.360 nan 0.000 0.466 154 T N 1.188 115.825 114.554 0.140 0.000 2.894 154 T HA -0.027 4.314 4.350 -0.016 0.000 0.258 154 T C 1.710 176.481 174.700 0.118 0.000 1.043 154 T CA 0.805 62.999 62.100 0.156 0.000 1.141 154 T CB -0.129 68.887 68.868 0.248 0.000 0.873 154 T HN 0.087 nan 8.240 nan 0.000 0.449 155 L N 1.440 122.742 121.223 0.132 0.000 2.156 155 L HA 0.089 4.420 4.340 -0.016 0.000 0.208 155 L C 2.450 179.225 176.870 -0.158 0.000 1.095 155 L CA 1.613 56.371 54.840 -0.136 0.000 0.770 155 L CB -0.771 41.150 42.059 -0.230 0.000 0.914 155 L HN 0.054 nan 8.230 nan 0.000 0.439 156 Q N 1.026 120.764 119.800 -0.103 0.000 2.173 156 Q HA -0.297 4.034 4.340 -0.016 0.000 0.208 156 Q C 1.972 177.924 176.000 -0.080 0.000 0.989 156 Q CA 2.388 58.130 55.803 -0.101 0.000 0.872 156 Q CB -0.453 28.254 28.738 -0.052 0.000 0.909 156 Q HN 0.802 nan 8.270 nan 0.000 0.420 157 E N -0.949 119.215 120.200 -0.060 0.000 2.472 157 E HA -0.134 4.206 4.350 -0.016 0.000 0.200 157 E C 1.132 177.693 176.600 -0.065 0.000 1.046 157 E CA 0.763 57.133 56.400 -0.051 0.000 0.871 157 E CB -0.109 29.570 29.700 -0.034 0.000 0.806 157 E HN 0.469 nan 8.360 nan 0.000 0.533 158 L N 0.830 121.995 121.223 -0.095 0.000 2.731 158 L HA 0.248 4.579 4.340 -0.016 0.000 0.240 158 L C -0.018 176.792 176.870 -0.100 0.000 1.120 158 L CA -0.309 54.471 54.840 -0.100 0.000 0.913 158 L CB 1.303 43.281 42.059 -0.134 0.000 1.213 158 L HN -0.031 nan 8.230 nan 0.000 0.515 159 V N 0.348 120.197 119.914 -0.108 0.000 2.394 159 V HA 0.079 4.190 4.120 -0.016 0.000 0.282 159 V C 1.198 177.251 176.094 -0.068 0.000 1.031 159 V CA -0.315 61.925 62.300 -0.100 0.000 0.881 159 V CB 1.769 33.505 31.823 -0.144 0.000 0.982 159 V HN 0.216 nan 8.190 nan 0.000 0.451 160 E N 2.902 123.073 120.200 -0.048 0.000 2.204 160 E HA -0.123 4.218 4.350 -0.016 0.000 0.195 160 E C 0.301 176.885 176.600 -0.026 0.000 0.990 160 E CA 0.928 57.309 56.400 -0.032 0.000 0.821 160 E CB 0.379 30.066 29.700 -0.021 0.000 0.750 160 E HN 0.804 nan 8.360 nan 0.000 0.477 161 D N -0.837 119.545 120.400 -0.030 0.000 2.340 161 D HA 0.246 4.877 4.640 -0.016 0.000 0.243 161 D C -0.337 175.945 176.300 -0.029 0.000 0.988 161 D CA -0.388 53.599 54.000 -0.021 0.000 0.959 161 D CB 1.522 42.317 40.800 -0.009 0.000 1.226 161 D HN 0.146 nan 8.370 nan 0.000 0.509 162 G N 0.638 109.430 108.800 -0.014 0.000 2.354 162 G HA2 0.256 4.207 3.960 -0.016 0.000 0.266 162 G HA3 0.256 4.207 3.960 -0.016 0.000 0.266 162 G C 1.104 176.003 174.900 -0.001 0.000 1.242 162 G CA -0.247 44.848 45.100 -0.008 0.000 0.923 162 G HN 0.376 nan 8.290 nan 0.000 0.476 163 L N 1.675 122.886 121.223 -0.020 0.000 2.131 163 L HA -0.016 4.315 4.340 -0.016 0.000 0.206 163 L C 2.718 179.667 176.870 0.133 0.000 1.087 163 L CA 0.930 55.769 54.840 -0.002 0.000 0.767 163 L CB -0.156 41.795 42.059 -0.180 0.000 0.917 163 L HN 0.611 nan 8.230 nan 0.000 0.441 164 E N 1.213 121.476 120.200 0.105 0.000 2.171 164 E HA -0.263 4.078 4.350 -0.016 0.000 0.197 164 E C 1.841 178.503 176.600 0.104 0.000 0.997 164 E CA 1.504 57.975 56.400 0.118 0.000 0.810 164 E CB -0.039 29.708 29.700 0.077 0.000 0.738 164 E HN 0.442 nan 8.360 nan 0.000 0.467 165 E N -0.359 119.888 120.200 0.078 0.000 2.338 165 E HA -0.060 4.281 4.350 -0.016 0.000 0.197 165 E C 0.098 176.743 176.600 0.075 0.000 1.007 165 E CA 0.288 56.724 56.400 0.061 0.000 0.849 165 E CB -0.083 29.640 29.700 0.037 0.000 0.774 165 E HN 0.374 nan 8.360 nan 0.000 0.506 166 I N 1.952 122.595 120.570 0.121 0.000 2.322 166 I HA 0.128 4.288 4.170 -0.016 0.000 0.292 166 I C 0.462 176.671 176.117 0.152 0.000 1.060 166 I CA -0.676 60.709 61.300 0.142 0.000 1.309 166 I CB 0.721 38.857 38.000 0.228 0.000 1.415 166 I HN -0.041 nan 8.210 nan 0.000 0.492 167 A N 6.471 129.355 122.820 0.107 0.000 2.280 167 A HA 0.179 4.490 4.320 -0.016 0.000 0.268 167 A C -0.475 177.206 177.584 0.162 0.000 1.111 167 A CA -0.214 51.897 52.037 0.124 0.000 0.814 167 A CB 0.140 19.199 19.000 0.098 0.000 1.093 167 A HN 0.612 nan 8.150 nan 0.000 0.498 168 Y N -0.440 119.891 120.300 0.052 0.000 2.620 168 Y HA 0.166 4.707 4.550 -0.015 0.000 0.330 168 Y C 0.008 176.022 175.900 0.191 0.000 1.186 168 Y CA 1.093 59.243 58.100 0.084 0.000 1.467 168 Y CB -0.434 38.075 38.460 0.081 0.000 1.262 168 Y HN 0.619 nan 8.280 nan 0.000 0.550 169 Y N 1.730 121.731 120.300 -0.499 0.000 3.825 169 Y HA -0.298 4.242 4.550 -0.016 0.000 0.221 169 Y C 0.251 176.073 175.900 -0.129 0.000 1.195 169 Y CA 0.978 58.840 58.100 -0.396 0.000 1.699 169 Y CB -1.620 36.573 38.460 -0.445 0.000 1.531 169 Y HN 0.529 nan 8.280 nan 0.000 0.640 170 S N -0.312 115.386 115.700 -0.003 0.000 2.648 170 S HA 0.910 5.371 4.470 -0.016 0.000 0.305 170 S C -0.542 174.119 174.600 0.102 0.000 1.094 170 S CA -0.112 58.100 58.200 0.020 0.000 0.983 170 S CB 2.262 65.465 63.200 0.005 0.000 1.101 170 S HN 0.336 nan 8.310 nan 0.000 0.514 171 F N -0.491 119.451 119.950 -0.013 0.000 2.779 171 F HA 0.877 5.396 4.527 -0.015 0.000 0.316 171 F C -0.992 174.854 175.800 0.077 0.000 1.164 171 F CA -1.288 56.737 58.000 0.042 0.000 0.924 171 F CB 1.168 40.197 39.000 0.049 0.000 1.348 171 F HN 0.699 nan 8.300 nan 0.000 0.467 172 R N 0.657 121.339 120.500 0.303 0.000 2.709 172 R HA 0.492 4.823 4.340 -0.016 0.000 0.270 172 R C -2.186 174.252 176.300 0.231 0.000 1.038 172 R CA -1.273 54.922 56.100 0.159 0.000 0.872 172 R CB 1.641 31.964 30.300 0.039 0.000 1.259 172 R HN 0.721 nan 8.270 nan 0.000 0.473 173 K N 1.254 121.756 120.400 0.171 0.000 2.249 173 K HA 0.405 4.716 4.320 -0.016 0.000 0.280 173 K C -0.573 176.072 176.600 0.077 0.000 1.033 173 K CA -0.227 56.138 56.287 0.130 0.000 0.946 173 K CB 1.644 34.209 32.500 0.109 0.000 1.005 173 K HN 0.570 nan 8.250 nan 0.000 0.469 174 S N 2.396 118.131 115.700 0.057 0.000 2.843 174 S HA 0.584 5.045 4.470 -0.016 0.000 0.301 174 S C -1.577 173.030 174.600 0.013 0.000 1.206 174 S CA -0.819 57.397 58.200 0.026 0.000 0.875 174 S CB 0.837 64.045 63.200 0.013 0.000 1.248 174 S HN 0.457 nan 8.310 nan 0.000 0.555 175 I N 1.887 122.454 120.570 -0.005 0.000 2.436 175 I HA 0.555 4.715 4.170 -0.016 0.000 0.289 175 I C -1.297 174.801 176.117 -0.031 0.000 1.010 175 I CA -0.782 60.511 61.300 -0.012 0.000 1.098 175 I CB 1.968 39.962 38.000 -0.010 0.000 1.266 175 I HN 0.287 nan 8.210 nan 0.000 0.434 176 V N 5.286 125.179 119.914 -0.034 0.000 2.483 176 V HA 0.513 4.624 4.120 -0.016 0.000 0.297 176 V C 0.652 176.716 176.094 -0.049 0.000 1.027 176 V CA -0.585 61.679 62.300 -0.060 0.000 0.855 176 V CB 1.455 33.234 31.823 -0.074 0.000 0.995 176 V HN 0.995 nan 8.190 nan 0.000 0.424 177 A N 3.798 126.584 122.820 -0.057 0.000 2.783 177 A HA 0.024 4.334 4.320 -0.016 0.000 0.292 177 A C 1.725 179.295 177.584 -0.024 0.000 1.495 177 A CA 1.416 53.427 52.037 -0.043 0.000 0.787 177 A CB -1.551 17.422 19.000 -0.044 0.000 1.017 177 A HN 2.734 nan 8.150 nan 0.000 0.516 178 G N -3.567 105.219 108.800 -0.022 0.000 2.159 178 G HA2 0.105 4.056 3.960 -0.016 0.000 0.256 178 G HA3 0.105 4.056 3.960 -0.016 0.000 0.256 178 G C 0.927 175.823 174.900 -0.006 0.000 0.977 178 G CA 1.024 46.117 45.100 -0.012 0.000 0.652 178 G HN 2.500 nan 8.290 nan 0.000 0.531 179 V N -3.420 116.490 119.914 -0.006 0.000 2.914 179 V HA 0.817 4.928 4.120 -0.016 0.000 0.314 179 V C 0.138 176.234 176.094 0.002 0.000 1.084 179 V CA -1.573 60.728 62.300 0.001 0.000 0.963 179 V CB 1.940 33.766 31.823 0.006 0.000 1.025 179 V HN 0.260 nan 8.190 nan 0.000 0.432 180 E N 1.545 121.749 120.200 0.008 0.000 2.414 180 E HA 0.480 4.820 4.350 -0.016 0.000 0.263 180 E C -0.421 176.189 176.600 0.015 0.000 1.000 180 E CA 0.329 56.737 56.400 0.013 0.000 0.914 180 E CB 0.934 30.644 29.700 0.017 0.000 0.948 180 E HN 0.890 nan 8.360 nan 0.000 0.444 181 T N 2.383 116.951 114.554 0.023 0.000 2.894 181 T HA 0.293 4.633 4.350 -0.016 0.000 0.309 181 T C -0.969 173.765 174.700 0.056 0.000 1.208 181 T CA -0.740 61.377 62.100 0.028 0.000 1.016 181 T CB 0.958 69.837 68.868 0.019 0.000 1.192 181 T HN 0.301 nan 8.240 nan 0.000 0.491 182 L N 3.151 124.410 121.223 0.060 0.000 2.272 182 L HA 0.638 4.969 4.340 -0.016 0.000 0.284 182 L C -1.022 175.940 176.870 0.153 0.000 1.045 182 L CA -0.588 54.322 54.840 0.116 0.000 0.842 182 L CB 0.300 42.377 42.059 0.029 0.000 1.224 182 L HN 0.418 nan 8.230 nan 0.000 0.430 183 V N 3.832 123.861 119.914 0.192 0.000 2.407 183 V HA 0.481 4.591 4.120 -0.016 0.000 0.278 183 V C 0.235 176.512 176.094 0.304 0.000 1.037 183 V CA -0.299 62.123 62.300 0.202 0.000 0.900 183 V CB 1.447 33.337 31.823 0.112 0.000 0.983 183 V HN 0.869 nan 8.190 nan 0.000 0.459 184 S N 4.290 120.169 115.700 0.299 0.000 2.542 184 S HA 0.627 5.087 4.470 -0.016 0.000 0.293 184 S C -0.467 174.250 174.600 0.194 0.000 1.089 184 S CA -1.002 57.334 58.200 0.225 0.000 0.961 184 S CB 1.891 65.111 63.200 0.033 0.000 1.062 184 S HN 0.680 nan 8.310 nan 0.000 0.483 185 R N 1.915 122.441 120.500 0.044 0.000 3.235 185 R HA 0.374 4.705 4.340 -0.016 0.000 0.232 185 R C -0.372 175.764 176.300 -0.274 0.000 1.475 185 R CA 0.081 56.073 56.100 -0.181 0.000 1.405 185 R CB -0.689 29.549 30.300 -0.103 0.000 1.266 185 R HN 0.924 nan 8.270 nan 0.000 0.650 186 T N -1.442 112.954 114.554 -0.263 0.000 2.838 186 T HA 0.906 5.247 4.350 -0.016 0.000 0.292 186 T C -0.007 174.643 174.700 -0.083 0.000 1.113 186 T CA -0.632 61.259 62.100 -0.348 0.000 1.008 186 T CB 2.312 70.831 68.868 -0.582 0.000 1.259 186 T HN 0.405 nan 8.240 nan 0.000 0.520 187 G N -0.994 107.804 108.800 -0.003 0.000 2.356 187 G HA2 0.440 4.391 3.960 -0.016 0.000 0.294 187 G HA3 0.440 4.391 3.960 -0.016 0.000 0.294 187 G C -1.907 173.105 174.900 0.187 0.000 1.423 187 G CA -0.628 44.531 45.100 0.100 0.000 0.806 187 G HN 0.797 nan 8.290 nan 0.000 0.527 188 Y N 0.405 120.736 120.300 0.052 0.000 2.721 188 Y HA 0.347 4.888 4.550 -0.015 0.000 0.251 188 Y C 1.828 177.891 175.900 0.271 0.000 1.136 188 Y CA 0.651 58.840 58.100 0.148 0.000 1.142 188 Y CB 0.568 39.022 38.460 -0.011 0.000 1.212 188 Y HN 0.734 nan 8.280 nan 0.000 0.565 189 T N -5.049 109.676 114.554 0.284 0.000 2.955 189 T HA 0.372 4.713 4.350 -0.016 0.000 0.251 189 T C 1.653 176.382 174.700 0.049 0.000 1.002 189 T CA 0.591 62.749 62.100 0.096 0.000 0.970 189 T CB 0.316 69.245 68.868 0.101 0.000 1.091 189 T HN 0.490 nan 8.240 nan 0.000 0.495 190 G N 1.084 109.971 108.800 0.145 0.000 2.175 190 G HA2 -0.161 3.790 3.960 -0.016 0.000 0.244 190 G HA3 -0.161 3.790 3.960 -0.016 0.000 0.244 190 G C -0.143 174.772 174.900 0.026 0.000 0.982 190 G CA 0.141 45.254 45.100 0.021 0.000 0.641 190 G HN 0.602 nan 8.290 nan 0.000 0.527 191 E N 0.178 120.419 120.200 0.069 0.000 2.303 191 E HA 0.516 4.857 4.350 -0.016 0.000 0.254 191 E C -0.272 176.341 176.600 0.023 0.000 0.979 191 E CA -0.747 55.677 56.400 0.039 0.000 0.843 191 E CB 0.922 30.658 29.700 0.060 0.000 1.245 191 E HN 0.174 nan 8.360 nan 0.000 0.413 192 D N -1.010 119.386 120.400 -0.006 0.000 2.360 192 D HA 0.509 5.139 4.640 -0.016 0.000 0.242 192 D C -0.145 176.130 176.300 -0.042 0.000 1.184 192 D CA 0.460 54.434 54.000 -0.044 0.000 0.930 192 D CB 0.769 41.547 40.800 -0.036 0.000 1.161 192 D HN 0.506 nan 8.370 nan 0.000 0.447 193 G N -0.607 108.070 108.800 -0.205 0.000 2.320 193 G HA2 0.428 4.379 3.960 -0.016 0.000 0.297 193 G HA3 0.428 4.379 3.960 -0.016 0.000 0.297 193 G C -1.777 172.839 174.900 -0.473 0.000 1.344 193 G CA -0.874 44.150 45.100 -0.127 0.000 0.851 193 G HN 0.311 nan 8.290 nan 0.000 0.567 194 F N -0.439 119.631 119.950 0.200 0.000 2.629 194 F HA 0.721 5.239 4.527 -0.016 0.000 0.316 194 F C 0.057 175.954 175.800 0.161 0.000 1.081 194 F CA -0.809 57.286 58.000 0.159 0.000 0.954 194 F CB 2.467 41.562 39.000 0.158 0.000 1.337 194 F HN 0.416 nan 8.300 nan 0.000 0.474 195 E N 1.586 121.967 120.200 0.302 0.000 2.248 195 E HA 0.600 4.940 4.350 -0.016 0.000 0.267 195 E C -1.556 175.161 176.600 0.196 0.000 0.877 195 E CA -0.756 55.771 56.400 0.212 0.000 0.759 195 E CB 2.686 32.456 29.700 0.116 0.000 1.182 195 E HN 0.419 nan 8.360 nan 0.000 0.418 196 L N 3.488 124.806 121.223 0.158 0.000 2.318 196 L HA 0.476 4.807 4.340 -0.016 0.000 0.277 196 L C -0.304 176.608 176.870 0.071 0.000 1.008 196 L CA -0.369 54.534 54.840 0.106 0.000 0.846 196 L CB 1.094 43.200 42.059 0.078 0.000 1.220 196 L HN 0.438 nan 8.230 nan 0.000 0.423 197 M N 6.040 125.662 119.600 0.037 0.000 2.188 197 M HA 0.669 5.140 4.480 -0.016 0.000 0.357 197 M C -1.179 175.117 176.300 -0.008 0.000 1.204 197 M CA -0.328 54.962 55.300 -0.017 0.000 1.095 197 M CB 0.903 33.443 32.600 -0.099 0.000 1.604 197 M HN 0.569 nan 8.290 nan 0.000 0.464 198 L N 1.354 122.574 121.223 -0.005 0.000 2.600 198 L HA 0.611 4.942 4.340 -0.016 0.000 0.257 198 L C -0.930 175.940 176.870 0.000 0.000 1.048 198 L CA -1.281 53.561 54.840 0.003 0.000 0.869 198 L CB 1.576 43.648 42.059 0.021 0.000 1.482 198 L HN 0.522 nan 8.230 nan 0.000 0.408 199 E N 0.434 120.637 120.200 0.004 0.000 2.414 199 E HA 0.161 4.501 4.350 -0.016 0.000 0.263 199 E C 0.799 177.408 176.600 0.015 0.000 1.000 199 E CA 0.423 56.827 56.400 0.006 0.000 0.914 199 E CB 1.591 31.296 29.700 0.008 0.000 0.948 199 E HN 0.718 nan 8.360 nan 0.000 0.444 200 A N 4.969 127.799 122.820 0.017 0.000 1.948 200 A HA -0.294 4.017 4.320 -0.016 0.000 0.220 200 A C 1.929 179.528 177.584 0.025 0.000 1.177 200 A CA 2.091 54.144 52.037 0.026 0.000 0.636 200 A CB -0.510 18.511 19.000 0.034 0.000 0.815 200 A HN 0.751 nan 8.150 nan 0.000 0.449 201 K N -0.923 119.489 120.400 0.021 0.000 2.211 201 K HA -0.126 4.185 4.320 -0.016 0.000 0.204 201 K C 0.822 177.435 176.600 0.022 0.000 1.047 201 K CA 1.580 57.878 56.287 0.020 0.000 0.935 201 K CB -0.334 32.175 32.500 0.016 0.000 0.728 201 K HN 0.359 nan 8.250 nan 0.000 0.452 202 N N 0.716 119.430 118.700 0.024 0.000 2.336 202 N HA 0.103 4.833 4.740 -0.016 0.000 0.189 202 N C 1.461 176.997 175.510 0.045 0.000 1.113 202 N CA 0.700 53.767 53.050 0.029 0.000 0.858 202 N CB 0.492 38.994 38.487 0.024 0.000 0.970 202 N HN 0.346 nan 8.380 nan 0.000 0.471 203 A N 2.318 125.166 122.820 0.046 0.000 1.865 203 A HA -0.077 4.234 4.320 -0.016 0.000 0.217 203 A C -0.209 177.431 177.584 0.093 0.000 1.191 203 A CA 1.413 53.492 52.037 0.069 0.000 0.623 203 A CB -1.443 17.582 19.000 0.042 0.000 0.826 203 A HN 0.149 nan 8.150 nan 0.000 0.444 204 P HA -0.192 nan 4.420 nan 0.000 0.215 204 P C 1.599 178.974 177.300 0.124 0.000 1.157 204 P CA 1.807 64.941 63.100 0.057 0.000 0.874 204 P CB -0.043 31.665 31.700 0.013 0.000 0.790 205 K N -0.160 120.290 120.400 0.083 0.000 2.026 205 K HA -0.112 4.198 4.320 -0.016 0.000 0.208 205 K C 1.817 178.463 176.600 0.076 0.000 1.048 205 K CA 1.418 57.746 56.287 0.069 0.000 0.929 205 K CB -0.577 31.946 32.500 0.039 0.000 0.713 205 K HN -0.109 nan 8.250 nan 0.000 0.439 206 V N 0.898 120.863 119.914 0.084 0.000 2.343 206 V HA -0.250 3.860 4.120 -0.016 0.000 0.247 206 V C 2.093 178.242 176.094 0.093 0.000 1.051 206 V CA 1.820 64.155 62.300 0.059 0.000 1.036 206 V CB -0.739 31.119 31.823 0.058 0.000 0.654 206 V HN 0.574 nan 8.190 nan 0.000 0.451 207 W N 1.480 122.769 121.300 -0.019 0.000 2.355 207 W HA -0.187 4.464 4.660 -0.015 0.000 0.309 207 W C 2.108 178.617 176.519 -0.016 0.000 1.206 207 W CA 2.133 59.475 57.345 -0.006 0.000 1.284 207 W CB -0.386 29.075 29.460 0.001 0.000 1.145 207 W HN 0.353 nan 8.180 nan 0.000 0.502 208 D N 0.540 121.067 120.400 0.212 0.000 2.117 208 D HA -0.157 4.474 4.640 -0.016 0.000 0.197 208 D C 2.364 178.645 176.300 -0.032 0.000 0.987 208 D CA 2.127 56.178 54.000 0.086 0.000 0.829 208 D CB -0.851 40.013 40.800 0.108 0.000 0.961 208 D HN 0.181 nan 8.370 nan 0.000 0.460 209 A N 0.822 123.625 122.820 -0.029 0.000 1.908 209 A HA -0.140 4.171 4.320 -0.016 0.000 0.218 209 A C 2.441 179.956 177.584 -0.115 0.000 1.181 209 A CA 1.002 53.002 52.037 -0.062 0.000 0.627 209 A CB -0.797 18.169 19.000 -0.057 0.000 0.818 209 A HN 0.205 nan 8.150 nan 0.000 0.445 210 L N -1.213 119.906 121.223 -0.173 0.000 2.056 210 L HA -0.189 4.142 4.340 -0.016 0.000 0.207 210 L C 2.847 179.603 176.870 -0.190 0.000 1.078 210 L CA 0.982 55.686 54.840 -0.227 0.000 0.749 210 L CB -0.502 41.366 42.059 -0.319 0.000 0.901 210 L HN 0.331 nan 8.230 nan 0.000 0.433 211 M N -0.166 119.252 119.600 -0.303 0.000 2.108 211 M HA -0.246 4.225 4.480 -0.016 0.000 0.261 211 M C 2.083 178.297 176.300 -0.142 0.000 1.066 211 M CA 1.721 56.849 55.300 -0.288 0.000 1.107 211 M CB -1.460 30.954 32.600 -0.310 0.000 1.356 211 M HN 0.296 nan 8.290 nan 0.000 0.406 212 N N 0.634 119.272 118.700 -0.103 0.000 2.149 212 N HA -0.125 4.606 4.740 -0.016 0.000 0.188 212 N C 1.576 177.058 175.510 -0.047 0.000 1.019 212 N CA 1.271 54.284 53.050 -0.061 0.000 0.857 212 N CB -0.172 38.287 38.487 -0.047 0.000 0.997 212 N HN 0.365 nan 8.380 nan 0.000 0.426 213 L N -0.349 120.848 121.223 -0.044 0.000 2.240 213 L HA -0.003 4.327 4.340 -0.016 0.000 0.211 213 L C 2.062 178.938 176.870 0.009 0.000 1.106 213 L CA 0.367 55.201 54.840 -0.009 0.000 0.793 213 L CB -0.307 41.754 42.059 0.004 0.000 0.927 213 L HN 0.229 nan 8.230 nan 0.000 0.446 214 L N -0.350 120.869 121.223 -0.006 0.000 2.056 214 L HA -0.157 4.174 4.340 -0.016 0.000 0.207 214 L C 2.645 179.484 176.870 -0.052 0.000 1.078 214 L CA 1.193 56.014 54.840 -0.032 0.000 0.749 214 L CB -0.452 41.552 42.059 -0.091 0.000 0.901 214 L HN 0.215 nan 8.230 nan 0.000 0.433 215 R N -0.147 120.321 120.500 -0.054 0.000 2.293 215 R HA -0.098 4.232 4.340 -0.016 0.000 0.219 215 R C 1.998 178.280 176.300 -0.030 0.000 1.091 215 R CA 0.551 56.624 56.100 -0.045 0.000 1.004 215 R CB -0.050 30.225 30.300 -0.042 0.000 0.865 215 R HN 0.279 nan 8.270 nan 0.000 0.469 216 K N 0.561 120.947 120.400 -0.023 0.000 2.137 216 K HA -0.012 4.299 4.320 -0.016 0.000 0.202 216 K C 1.610 178.202 176.600 -0.013 0.000 1.052 216 K CA 0.883 57.161 56.287 -0.015 0.000 0.961 216 K CB 0.183 32.678 32.500 -0.009 0.000 0.741 216 K HN 0.231 nan 8.250 nan 0.000 0.452 217 I N -1.248 119.313 120.570 -0.015 0.000 3.891 217 I HA 0.237 4.397 4.170 -0.016 0.000 0.331 217 I C -0.459 175.638 176.117 -0.033 0.000 1.406 217 I CA -0.385 60.905 61.300 -0.018 0.000 1.139 217 I CB -0.189 37.806 38.000 -0.009 0.000 1.056 217 I HN -0.003 nan 8.210 nan 0.000 0.399 218 D N 0.682 121.060 120.400 -0.038 0.000 2.907 218 D HA -0.121 4.510 4.640 -0.016 0.000 0.226 218 D C 0.729 176.987 176.300 -0.070 0.000 1.141 218 D CA 1.043 55.016 54.000 -0.046 0.000 0.779 218 D CB -1.013 39.766 40.800 -0.036 0.000 1.095 218 D HN 0.688 nan 8.370 nan 0.000 0.430 219 G N -0.317 108.431 108.800 -0.087 0.000 2.557 219 G HA2 0.740 4.691 3.960 -0.016 0.000 0.292 219 G HA3 0.740 4.691 3.960 -0.016 0.000 0.292 219 G C -0.234 174.577 174.900 -0.149 0.000 1.237 219 G CA -0.594 44.427 45.100 -0.133 0.000 0.978 219 G HN 0.186 nan 8.290 nan 0.000 0.498 220 R N -0.426 119.954 120.500 -0.201 0.000 2.680 220 R HA 0.361 4.691 4.340 -0.016 0.000 0.269 220 R C -2.962 173.153 176.300 -0.310 0.000 1.026 220 R CA -1.588 54.381 56.100 -0.217 0.000 0.889 220 R CB 2.114 32.319 30.300 -0.158 0.000 1.241 220 R HN 0.403 nan 8.270 nan 0.000 0.463 221 P HA 0.327 nan 4.420 nan 0.000 0.278 221 P C -1.164 175.931 177.300 -0.343 0.000 1.238 221 P CA -0.351 62.459 63.100 -0.485 0.000 0.794 221 P CB 1.243 32.486 31.700 -0.762 0.000 0.955 222 A N 2.483 125.135 122.820 -0.279 0.000 2.371 222 A HA 0.728 5.039 4.320 -0.016 0.000 0.311 222 A C 0.262 177.870 177.584 0.041 0.000 1.068 222 A CA -0.554 51.330 52.037 -0.256 0.000 0.744 222 A CB 1.393 19.826 19.000 -0.944 0.000 1.239 222 A HN 0.567 nan 8.150 nan 0.000 0.435 223 G N -0.323 108.610 108.800 0.221 0.000 2.532 223 G HA2 0.462 4.412 3.960 -0.016 0.000 0.291 223 G HA3 0.462 4.412 3.960 -0.016 0.000 0.291 223 G C 0.730 175.769 174.900 0.232 0.000 1.349 223 G CA -0.707 44.480 45.100 0.146 0.000 1.038 223 G HN 0.671 nan 8.290 nan 0.000 0.518 224 L N 0.283 121.545 121.223 0.066 0.000 2.201 224 L HA 0.005 4.335 4.340 -0.016 0.000 0.212 224 L C 3.025 179.926 176.870 0.051 0.000 1.105 224 L CA 1.054 55.895 54.840 0.001 0.000 0.775 224 L CB -0.586 41.353 42.059 -0.200 0.000 0.913 224 L HN 0.679 nan 8.230 nan 0.000 0.440 225 G N 0.094 108.952 108.800 0.097 0.000 2.421 225 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.216 225 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.216 225 G C 1.777 176.755 174.900 0.129 0.000 1.171 225 G CA 0.820 45.990 45.100 0.118 0.000 0.775 225 G HN 0.452 nan 8.290 nan 0.000 0.543 226 A N 0.415 123.348 122.820 0.188 0.000 1.969 226 A HA 0.054 4.365 4.320 -0.016 0.000 0.218 226 A C 2.299 180.047 177.584 0.273 0.000 1.169 226 A CA 1.748 53.911 52.037 0.210 0.000 0.635 226 A CB -0.403 18.729 19.000 0.220 0.000 0.810 226 A HN 0.379 nan 8.150 nan 0.000 0.445 227 R N -0.260 120.448 120.500 0.347 0.000 2.081 227 R HA -0.199 4.132 4.340 -0.016 0.000 0.235 227 R C 1.836 178.149 176.300 0.021 0.000 1.131 227 R CA 2.017 58.179 56.100 0.103 0.000 0.960 227 R CB -0.379 29.936 30.300 0.024 0.000 0.856 227 R HN 0.515 nan 8.270 nan 0.000 0.436 228 D N -0.731 119.688 120.400 0.033 0.000 2.117 228 D HA -0.107 4.524 4.640 -0.016 0.000 0.198 228 D C 1.830 178.103 176.300 -0.046 0.000 0.982 228 D CA 1.053 55.052 54.000 -0.001 0.000 0.828 228 D CB 0.208 41.016 40.800 0.013 0.000 0.967 228 D HN 0.081 nan 8.370 nan 0.000 0.464 229 V N -0.101 119.800 119.914 -0.022 0.000 2.261 229 V HA -0.312 3.799 4.120 -0.016 0.000 0.246 229 V C 2.697 178.722 176.094 -0.115 0.000 1.047 229 V CA 1.630 63.892 62.300 -0.064 0.000 1.015 229 V CB -0.532 31.274 31.823 -0.028 0.000 0.642 229 V HN 0.462 nan 8.190 nan 0.000 0.446 230 C N 0.747 119.998 119.300 -0.082 0.000 2.429 230 C HA -0.136 4.315 4.460 -0.016 0.000 0.277 230 C C 2.923 177.786 174.990 -0.212 0.000 1.262 230 C CA 1.381 60.333 59.018 -0.110 0.000 1.733 230 C CB -1.148 26.578 27.740 -0.023 0.000 2.010 230 C HN 0.765 nan 8.230 nan 0.000 0.483 231 R N 1.261 121.582 120.500 -0.298 0.000 2.115 231 R HA -0.018 4.313 4.340 -0.016 0.000 0.230 231 R C 1.777 177.862 176.300 -0.359 0.000 1.111 231 R CA 1.370 57.161 56.100 -0.515 0.000 0.976 231 R CB -1.063 28.575 30.300 -1.103 0.000 0.870 231 R HN 0.376 nan 8.270 nan 0.000 0.445 232 L N 1.280 122.368 121.223 -0.225 0.000 2.056 232 L HA -0.005 4.326 4.340 -0.016 0.000 0.207 232 L C 1.819 178.616 176.870 -0.122 0.000 1.078 232 L CA 1.813 56.572 54.840 -0.135 0.000 0.749 232 L CB -0.517 41.457 42.059 -0.142 0.000 0.901 232 L HN 0.319 nan 8.230 nan 0.000 0.433 233 E N -0.359 119.722 120.200 -0.199 0.000 2.085 233 E HA -0.213 4.128 4.350 -0.016 0.000 0.194 233 E C 2.016 178.621 176.600 0.009 0.000 0.994 233 E CA 1.176 57.496 56.400 -0.134 0.000 0.801 233 E CB -0.320 29.277 29.700 -0.171 0.000 0.743 233 E HN 0.622 nan 8.360 nan 0.000 0.453 234 A N 0.496 123.180 122.820 -0.227 0.000 2.168 234 A HA -0.051 4.259 4.320 -0.016 0.000 0.215 234 A C 1.009 178.282 177.584 -0.519 0.000 1.152 234 A CA 1.074 52.799 52.037 -0.521 0.000 0.716 234 A CB -0.264 18.061 19.000 -1.125 0.000 0.794 234 A HN 0.179 nan 8.150 nan 0.000 0.465 235 T N -1.181 113.254 114.554 -0.198 0.000 4.358 235 T HA -0.163 4.178 4.350 -0.016 0.000 0.326 235 T C -0.453 174.281 174.700 0.057 0.000 0.793 235 T CA 1.069 63.167 62.100 -0.003 0.000 1.973 235 T CB -2.396 66.466 68.868 -0.009 0.000 1.915 235 T HN 0.458 nan 8.240 nan 0.000 0.920 236 Y N 0.274 120.549 120.300 -0.043 0.000 2.320 236 Y HA 0.651 5.192 4.550 -0.015 0.000 0.324 236 Y C 1.133 177.052 175.900 0.032 0.000 1.190 236 Y CA -2.054 56.026 58.100 -0.034 0.000 1.215 236 Y CB 0.546 38.894 38.460 -0.188 0.000 1.221 236 Y HN 0.240 nan 8.280 nan 0.000 0.486 237 L N 3.419 124.837 121.223 0.325 0.000 2.421 237 L HA 0.393 4.724 4.340 -0.016 0.000 0.263 237 L C -0.678 176.409 176.870 0.360 0.000 1.122 237 L CA -1.016 53.990 54.840 0.276 0.000 0.804 237 L CB 0.858 43.062 42.059 0.243 0.000 1.150 237 L HN 0.370 nan 8.230 nan 0.000 0.457 238 L N 2.132 123.523 121.223 0.280 0.000 2.342 238 L HA 0.359 4.690 4.340 -0.016 0.000 0.276 238 L C -0.655 176.347 176.870 0.220 0.000 0.997 238 L CA -0.350 54.675 54.840 0.308 0.000 0.838 238 L CB 0.947 43.176 42.059 0.283 0.000 1.224 238 L HN 0.322 nan 8.230 nan 0.000 0.416 239 Y N 5.464 125.845 120.300 0.135 0.000 2.712 239 Y HA 0.367 4.908 4.550 -0.015 0.000 0.333 239 Y C 1.470 177.414 175.900 0.074 0.000 1.225 239 Y CA 1.802 59.947 58.100 0.075 0.000 1.499 239 Y CB 0.855 39.335 38.460 0.033 0.000 1.288 239 Y HN 0.936 nan 8.280 nan 0.000 0.575 240 G N 3.358 111.848 108.800 -0.517 0.000 2.284 240 G HA2 -0.264 3.687 3.960 -0.016 0.000 0.230 240 G HA3 -0.264 3.687 3.960 -0.016 0.000 0.230 240 G C 0.899 175.723 174.900 -0.126 0.000 1.021 240 G CA 0.493 45.459 45.100 -0.224 0.000 0.619 240 G HN 0.533 nan 8.290 nan 0.000 0.510 241 Q N -0.040 119.720 119.800 -0.067 0.000 2.514 241 Q HA 0.166 4.496 4.340 -0.016 0.000 0.208 241 Q C 1.586 177.560 176.000 -0.043 0.000 0.938 241 Q CA 1.212 57.000 55.803 -0.024 0.000 0.892 241 Q CB -0.113 28.650 28.738 0.042 0.000 1.050 241 Q HN 0.503 nan 8.270 nan 0.000 0.595 242 D N 0.468 120.853 120.400 -0.025 0.000 2.348 242 D HA 0.072 4.702 4.640 -0.016 0.000 0.211 242 D C 1.076 177.341 176.300 -0.058 0.000 0.998 242 D CA 0.446 54.440 54.000 -0.011 0.000 0.873 242 D CB 0.732 41.563 40.800 0.051 0.000 0.925 242 D HN 0.242 nan 8.370 nan 0.000 0.524 243 M N 0.149 119.653 119.600 -0.160 0.000 2.790 243 M HA 0.364 4.835 4.480 -0.016 0.000 0.272 243 M C -2.314 173.668 176.300 -0.531 0.000 1.168 243 M CA -0.661 54.505 55.300 -0.223 0.000 0.829 243 M CB 2.611 35.136 32.600 -0.125 0.000 1.675 243 M HN -0.173 nan 8.290 nan 0.000 0.505 244 D N 0.006 120.158 120.400 -0.414 0.000 3.145 244 D HA 0.265 4.896 4.640 -0.016 0.000 0.345 244 D C -0.246 175.987 176.300 -0.111 0.000 1.391 244 D CA -0.371 53.342 54.000 -0.479 0.000 0.930 244 D CB 0.362 40.954 40.800 -0.347 0.000 1.451 244 D HN 0.686 nan 8.370 nan 0.000 0.555 245 E N -0.726 119.465 120.200 -0.014 0.000 2.472 245 E HA -0.008 4.333 4.350 -0.016 0.000 0.200 245 E C 0.267 176.842 176.600 -0.042 0.000 1.046 245 E CA 0.547 56.935 56.400 -0.021 0.000 0.871 245 E CB -0.538 29.147 29.700 -0.024 0.000 0.806 245 E HN 0.327 nan 8.360 nan 0.000 0.533 246 N N 0.657 119.328 118.700 -0.049 0.000 2.270 246 N HA -0.007 4.723 4.740 -0.016 0.000 0.198 246 N C -0.511 174.978 175.510 -0.036 0.000 1.117 246 N CA 0.102 53.130 53.050 -0.037 0.000 0.845 246 N CB 0.713 39.181 38.487 -0.033 0.000 0.980 246 N HN 0.034 nan 8.380 nan 0.000 0.486 247 T N -1.381 113.144 114.554 -0.049 0.000 2.893 247 T HA 0.438 4.779 4.350 -0.016 0.000 0.293 247 T C -0.522 174.147 174.700 -0.052 0.000 1.027 247 T CA -1.157 60.919 62.100 -0.040 0.000 0.988 247 T CB 1.753 70.591 68.868 -0.051 0.000 1.043 247 T HN 0.065 nan 8.240 nan 0.000 0.461 248 N N 1.247 119.922 118.700 -0.043 0.000 2.485 248 N HA 0.531 5.261 4.740 -0.016 0.000 0.280 248 N C -2.290 173.120 175.510 -0.166 0.000 1.205 248 N CA -2.352 50.637 53.050 -0.101 0.000 0.959 248 N CB 0.427 38.882 38.487 -0.054 0.000 1.206 248 N HN 0.185 nan 8.380 nan 0.000 0.545 249 P HA -0.082 nan 4.420 nan 0.000 0.216 249 P C 0.533 177.673 177.300 -0.266 0.000 1.150 249 P CA 1.280 64.154 63.100 -0.377 0.000 0.837 249 P CB -0.077 31.276 31.700 -0.578 0.000 0.786 250 F N 0.071 120.025 119.950 0.006 0.000 2.234 250 F HA -0.081 4.437 4.527 -0.014 0.000 0.299 250 F C 2.062 177.880 175.800 0.030 0.000 1.087 250 F CA 0.943 58.958 58.000 0.025 0.000 1.340 250 F CB -1.520 37.496 39.000 0.027 0.000 1.031 250 F HN 0.028 nan 8.300 nan 0.000 0.500 251 E N 0.022 120.318 120.200 0.160 0.000 2.347 251 E HA -0.059 4.281 4.350 -0.016 0.000 0.196 251 E C 1.473 178.118 176.600 0.075 0.000 1.008 251 E CA 1.151 57.614 56.400 0.104 0.000 0.852 251 E CB -0.034 29.706 29.700 0.067 0.000 0.783 251 E HN 0.397 nan 8.360 nan 0.000 0.505 252 V N -3.483 116.469 119.914 0.063 0.000 3.121 252 V HA 0.507 4.617 4.120 -0.016 0.000 0.344 252 V C 0.923 177.081 176.094 0.107 0.000 1.390 252 V CA 0.065 62.405 62.300 0.066 0.000 1.177 252 V CB -0.019 31.827 31.823 0.040 0.000 1.163 252 V HN 0.188 nan 8.190 nan 0.000 0.484 253 G N 1.333 110.214 108.800 0.135 0.000 2.147 253 G HA2 -0.245 3.706 3.960 -0.016 0.000 0.244 253 G HA3 -0.245 3.706 3.960 -0.016 0.000 0.244 253 G C 0.207 175.276 174.900 0.281 0.000 1.005 253 G CA 0.578 45.795 45.100 0.196 0.000 0.713 253 G HN 0.612 nan 8.290 nan 0.000 0.515 254 L N 0.824 122.132 121.223 0.141 0.000 2.928 254 L HA 0.289 4.620 4.340 -0.016 0.000 0.246 254 L C 2.269 179.061 176.870 -0.130 0.000 1.239 254 L CA 0.568 55.374 54.840 -0.057 0.000 1.035 254 L CB 0.564 42.512 42.059 -0.186 0.000 1.360 254 L HN 0.287 nan 8.230 nan 0.000 0.529 255 S N 1.463 117.268 115.700 0.175 0.000 2.400 255 S HA -0.174 4.287 4.470 -0.016 0.000 0.232 255 S C 1.873 176.595 174.600 0.204 0.000 1.025 255 S CA 1.563 59.943 58.200 0.299 0.000 0.993 255 S CB -0.131 63.321 63.200 0.421 0.000 0.808 255 S HN 0.726 nan 8.310 nan 0.000 0.478 256 W N 2.028 123.381 121.300 0.089 0.000 2.468 256 W HA 0.082 4.734 4.660 -0.013 0.000 0.262 256 W C 1.262 177.794 176.519 0.022 0.000 1.241 256 W CA 1.152 58.531 57.345 0.056 0.000 1.232 256 W CB -1.310 28.178 29.460 0.047 0.000 1.124 256 W HN 0.294 nan 8.180 nan 0.000 0.597 257 V N -0.353 119.231 119.914 -0.551 0.000 3.647 257 V HA 0.238 4.348 4.120 -0.016 0.000 0.279 257 V C 0.354 176.220 176.094 -0.380 0.000 1.314 257 V CA -0.259 61.700 62.300 -0.568 0.000 1.125 257 V CB -0.666 30.637 31.823 -0.868 0.000 0.907 257 V HN -0.124 nan 8.190 nan 0.000 0.434 258 V N 2.425 122.194 119.914 -0.241 0.000 2.347 258 V HA 0.538 4.649 4.120 -0.016 0.000 0.280 258 V C -0.148 175.920 176.094 -0.043 0.000 1.021 258 V CA -0.513 61.664 62.300 -0.205 0.000 0.847 258 V CB 1.413 33.170 31.823 -0.110 0.000 0.990 258 V HN 0.300 nan 8.190 nan 0.000 0.444 259 K N 5.827 126.160 120.400 -0.111 0.000 2.419 259 K HA 0.446 4.756 4.320 -0.016 0.000 0.244 259 K C 0.471 177.178 176.600 0.179 0.000 1.045 259 K CA -0.276 56.029 56.287 0.030 0.000 1.004 259 K CB 1.563 34.060 32.500 -0.004 0.000 1.376 259 K HN 0.548 nan 8.250 nan 0.000 0.460 260 L N 1.462 122.835 121.223 0.249 0.000 2.622 260 L HA -0.133 4.197 4.340 -0.016 0.000 0.233 260 L C 1.670 178.673 176.870 0.222 0.000 1.156 260 L CA 0.518 55.549 54.840 0.317 0.000 0.866 260 L CB -0.269 41.934 42.059 0.240 0.000 0.980 260 L HN 0.488 nan 8.230 nan 0.000 0.448 261 N N 1.497 120.302 118.700 0.175 0.000 2.461 261 N HA -0.090 4.640 4.740 -0.016 0.000 0.188 261 N C 0.326 175.925 175.510 0.148 0.000 1.134 261 N CA 0.147 53.275 53.050 0.132 0.000 0.878 261 N CB 0.132 38.679 38.487 0.100 0.000 0.972 261 N HN 0.469 nan 8.380 nan 0.000 0.456 262 K N -1.143 119.387 120.400 0.216 0.000 2.352 262 K HA 0.409 4.720 4.320 -0.016 0.000 0.240 262 K C -1.217 175.566 176.600 0.306 0.000 1.017 262 K CA -0.940 55.488 56.287 0.236 0.000 0.851 262 K CB 1.472 34.110 32.500 0.231 0.000 1.261 262 K HN -0.323 nan 8.250 nan 0.000 0.451 263 D N 0.967 121.526 120.400 0.266 0.000 2.225 263 D HA 0.410 5.041 4.640 -0.016 0.000 0.248 263 D C -1.057 175.450 176.300 0.345 0.000 1.096 263 D CA -0.001 54.123 54.000 0.206 0.000 0.863 263 D CB 0.701 41.625 40.800 0.206 0.000 1.156 263 D HN 0.513 nan 8.370 nan 0.000 0.450 264 F N -0.383 119.600 119.950 0.055 0.000 2.741 264 F HA 0.352 4.869 4.527 -0.017 0.000 0.311 264 F C -1.183 174.450 175.800 -0.279 0.000 1.149 264 F CA -1.306 56.601 58.000 -0.156 0.000 0.930 264 F CB 0.332 39.246 39.000 -0.144 0.000 1.312 264 F HN -0.049 nan 8.300 nan 0.000 0.450 265 V N 2.385 122.060 119.914 -0.399 0.000 2.493 265 V HA 0.389 4.500 4.120 -0.016 0.000 0.292 265 V C 1.085 177.122 176.094 -0.095 0.000 1.016 265 V CA 1.476 63.594 62.300 -0.303 0.000 1.097 265 V CB -0.003 31.635 31.823 -0.307 0.000 0.947 265 V HN 1.611 nan 8.190 nan 0.000 0.479 266 G N 4.239 112.954 108.800 -0.142 0.000 2.175 266 G HA2 -0.325 3.625 3.960 -0.016 0.000 0.244 266 G HA3 -0.325 3.625 3.960 -0.016 0.000 0.244 266 G C 0.940 175.704 174.900 -0.227 0.000 0.982 266 G CA 0.566 45.611 45.100 -0.092 0.000 0.641 266 G HN 0.855 nan 8.290 nan 0.000 0.527 267 K N 1.053 121.056 120.400 -0.662 0.000 2.020 267 K HA -0.129 4.182 4.320 -0.016 0.000 0.212 267 K C 2.077 178.501 176.600 -0.293 0.000 1.050 267 K CA 2.515 58.274 56.287 -0.880 0.000 0.929 267 K CB -0.472 31.359 32.500 -1.114 0.000 0.714 267 K HN 0.368 nan 8.250 nan 0.000 0.443 268 E N -0.091 119.993 120.200 -0.193 0.000 2.058 268 E HA -0.109 4.231 4.350 -0.016 0.000 0.194 268 E C 1.786 178.371 176.600 -0.026 0.000 0.997 268 E CA 1.770 58.124 56.400 -0.077 0.000 0.801 268 E CB -0.645 29.026 29.700 -0.049 0.000 0.746 268 E HN 0.403 nan 8.360 nan 0.000 0.450 269 A N 0.447 123.254 122.820 -0.022 0.000 1.908 269 A HA -0.162 4.148 4.320 -0.016 0.000 0.218 269 A C 2.323 179.949 177.584 0.070 0.000 1.181 269 A CA 1.597 53.645 52.037 0.019 0.000 0.627 269 A CB -0.788 18.220 19.000 0.013 0.000 0.818 269 A HN 0.352 nan 8.150 nan 0.000 0.445 270 L N -0.785 120.496 121.223 0.097 0.000 2.201 270 L HA -0.120 4.210 4.340 -0.016 0.000 0.212 270 L C 2.496 179.538 176.870 0.286 0.000 1.105 270 L CA 0.596 55.598 54.840 0.270 0.000 0.775 270 L CB -0.502 41.742 42.059 0.309 0.000 0.913 270 L HN 0.379 nan 8.230 nan 0.000 0.440 271 L N -0.171 121.132 121.223 0.135 0.000 2.046 271 L HA -0.239 4.092 4.340 -0.016 0.000 0.208 271 L C 2.638 179.531 176.870 0.039 0.000 1.077 271 L CA 1.530 56.414 54.840 0.074 0.000 0.747 271 L CB -0.325 41.753 42.059 0.032 0.000 0.896 271 L HN 0.244 nan 8.230 nan 0.000 0.432 272 K N -0.480 119.948 120.400 0.046 0.000 2.103 272 K HA -0.057 4.254 4.320 -0.016 0.000 0.204 272 K C 2.187 178.810 176.600 0.039 0.000 1.052 272 K CA 1.059 57.364 56.287 0.030 0.000 0.945 272 K CB -0.125 32.393 32.500 0.029 0.000 0.722 272 K HN 0.253 nan 8.250 nan 0.000 0.443 273 A N 1.840 124.718 122.820 0.096 0.000 1.902 273 A HA -0.205 4.106 4.320 -0.016 0.000 0.217 273 A C 2.032 179.650 177.584 0.057 0.000 1.181 273 A CA 1.689 53.807 52.037 0.136 0.000 0.623 273 A CB -0.304 18.853 19.000 0.261 0.000 0.818 273 A HN 0.105 nan 8.150 nan 0.000 0.443 274 K N 0.619 120.961 120.400 -0.096 0.000 2.152 274 K HA -0.151 4.160 4.320 -0.016 0.000 0.206 274 K C 1.638 178.080 176.600 -0.264 0.000 1.048 274 K CA 1.917 57.884 56.287 -0.533 0.000 0.933 274 K CB -0.320 31.748 32.500 -0.721 0.000 0.721 274 K HN 0.656 nan 8.250 nan 0.000 0.447 275 E N -0.149 119.975 120.200 -0.127 0.000 2.274 275 E HA -0.069 4.272 4.350 -0.016 0.000 0.194 275 E C -0.042 176.526 176.600 -0.052 0.000 0.996 275 E CA 0.800 57.153 56.400 -0.078 0.000 0.840 275 E CB 0.148 29.823 29.700 -0.042 0.000 0.772 275 E HN 0.125 nan 8.360 nan 0.000 0.491 276 K N 1.218 121.597 120.400 -0.035 0.000 2.827 276 K HA 0.248 4.559 4.320 -0.016 0.000 0.186 276 K C -1.372 175.234 176.600 0.010 0.000 1.093 276 K CA -0.224 56.057 56.287 -0.010 0.000 0.993 276 K CB 2.009 34.511 32.500 0.004 0.000 1.199 276 K HN -0.160 nan 8.250 nan 0.000 0.598 277 V N 3.070 122.985 119.914 0.002 0.000 2.356 277 V HA 0.060 4.171 4.120 -0.016 0.000 0.258 277 V C 0.826 176.941 176.094 0.034 0.000 1.065 277 V CA 0.011 62.334 62.300 0.038 0.000 0.935 277 V CB 0.786 32.631 31.823 0.036 0.000 1.061 277 V HN 0.548 nan 8.190 nan 0.000 0.484 278 E N 4.084 124.307 120.200 0.040 0.000 2.472 278 E HA 0.192 4.533 4.350 -0.016 0.000 0.196 278 E C 0.546 177.166 176.600 0.033 0.000 1.033 278 E CA 0.162 56.581 56.400 0.030 0.000 0.886 278 E CB 0.610 30.325 29.700 0.026 0.000 0.944 278 E HN 0.605 nan 8.360 nan 0.000 0.492 279 R N 0.632 121.158 120.500 0.044 0.000 2.837 279 R HA 0.511 4.842 4.340 -0.016 0.000 0.271 279 R C -0.157 176.173 176.300 0.051 0.000 0.993 279 R CA -0.706 55.419 56.100 0.041 0.000 0.931 279 R CB 2.243 32.566 30.300 0.037 0.000 1.206 279 R HN -0.100 nan 8.270 nan 0.000 0.474 280 K N 0.705 121.131 120.400 0.044 0.000 2.532 280 K HA 0.413 4.723 4.320 -0.016 0.000 0.265 280 K C -1.642 174.983 176.600 0.042 0.000 0.948 280 K CA -0.992 55.325 56.287 0.049 0.000 0.842 280 K CB 1.741 34.267 32.500 0.042 0.000 1.392 280 K HN 0.273 nan 8.250 nan 0.000 0.436 281 L N 2.604 123.855 121.223 0.046 0.000 2.265 281 L HA 0.367 4.698 4.340 -0.016 0.000 0.289 281 L C -0.744 176.142 176.870 0.027 0.000 1.033 281 L CA -0.410 54.455 54.840 0.042 0.000 0.814 281 L CB 1.504 43.595 42.059 0.055 0.000 1.203 281 L HN 0.588 nan 8.230 nan 0.000 0.423 282 V N 2.442 122.368 119.914 0.019 0.000 2.850 282 V HA 0.960 5.070 4.120 -0.016 0.000 0.315 282 V C 0.129 176.215 176.094 -0.014 0.000 1.064 282 V CA -0.635 61.661 62.300 -0.008 0.000 0.979 282 V CB 1.421 33.244 31.823 0.000 0.000 1.039 282 V HN 0.910 nan 8.190 nan 0.000 0.452 283 A N 4.188 126.945 122.820 -0.104 0.000 2.290 283 A HA 0.830 5.141 4.320 -0.016 0.000 0.310 283 A C -0.495 177.079 177.584 -0.016 0.000 1.202 283 A CA -0.605 51.322 52.037 -0.183 0.000 0.837 283 A CB 0.185 18.709 19.000 -0.792 0.000 1.139 283 A HN 0.934 nan 8.150 nan 0.000 0.509 284 L N 1.854 123.209 121.223 0.219 0.000 2.354 284 L HA 0.534 4.864 4.340 -0.016 0.000 0.269 284 L C -0.217 176.834 176.870 0.301 0.000 1.005 284 L CA -0.443 54.520 54.840 0.205 0.000 0.819 284 L CB 2.192 44.345 42.059 0.157 0.000 1.311 284 L HN 0.721 nan 8.230 nan 0.000 0.423 285 E N 3.007 123.327 120.200 0.201 0.000 2.182 285 E HA 0.431 4.771 4.350 -0.016 0.000 0.258 285 E C -1.316 175.349 176.600 0.108 0.000 0.879 285 E CA -0.787 55.706 56.400 0.155 0.000 0.754 285 E CB 2.335 32.120 29.700 0.142 0.000 1.162 285 E HN 0.239 nan 8.360 nan 0.000 0.419 286 L N 1.513 122.798 121.223 0.104 0.000 2.421 286 L HA 0.268 4.598 4.340 -0.016 0.000 0.263 286 L C 0.526 177.443 176.870 0.079 0.000 1.122 286 L CA -0.002 54.903 54.840 0.109 0.000 0.804 286 L CB 1.204 43.358 42.059 0.158 0.000 1.150 286 L HN 0.373 nan 8.230 nan 0.000 0.457 287 S N 0.194 115.930 115.700 0.059 0.000 2.610 287 S HA 0.743 5.204 4.470 -0.016 0.000 0.273 287 S C 0.321 174.935 174.600 0.024 0.000 1.274 287 S CA 0.007 58.230 58.200 0.037 0.000 1.023 287 S CB 1.193 64.404 63.200 0.019 0.000 0.962 287 S HN 1.095 nan 8.310 nan 0.000 0.523 288 G N 1.853 110.669 108.800 0.026 0.000 2.725 288 G HA2 -0.155 3.796 3.960 -0.016 0.000 0.220 288 G HA3 -0.155 3.796 3.960 -0.016 0.000 0.220 288 G C -0.203 174.732 174.900 0.057 0.000 1.357 288 G CA -0.361 44.744 45.100 0.009 0.000 0.866 288 G HN 0.521 nan 8.290 nan 0.000 0.548 289 K N 0.127 120.530 120.400 0.006 0.000 2.355 289 K HA 0.151 4.461 4.320 -0.016 0.000 0.198 289 K C 1.340 177.949 176.600 0.015 0.000 1.039 289 K CA 0.075 56.362 56.287 0.001 0.000 1.075 289 K CB 0.416 32.839 32.500 -0.129 0.000 0.870 289 K HN 0.552 nan 8.250 nan 0.000 0.540 290 R N 1.143 121.635 120.500 -0.012 0.000 2.537 290 R HA 0.246 4.577 4.340 -0.016 0.000 0.280 290 R C 0.188 176.623 176.300 0.225 0.000 1.058 290 R CA 0.068 56.184 56.100 0.027 0.000 1.057 290 R CB 0.444 30.595 30.300 -0.248 0.000 0.973 290 R HN -0.031 nan 8.270 nan 0.000 0.438 291 I N 2.381 123.143 120.570 0.319 0.000 2.336 291 I HA 0.219 4.380 4.170 -0.016 0.000 0.292 291 I C 0.584 176.917 176.117 0.359 0.000 0.991 291 I CA -0.572 60.912 61.300 0.307 0.000 1.227 291 I CB 1.653 39.762 38.000 0.182 0.000 1.366 291 I HN 0.644 nan 8.210 nan 0.000 0.466 292 A N 7.648 130.616 122.820 0.247 0.000 2.407 292 A HA 0.581 4.891 4.320 -0.016 0.000 0.248 292 A C -0.033 177.302 177.584 -0.415 0.000 1.082 292 A CA -0.302 51.651 52.037 -0.141 0.000 0.785 292 A CB 0.333 19.310 19.000 -0.039 0.000 1.020 292 A HN 0.644 nan 8.150 nan 0.000 0.489 293 R N 0.873 120.711 120.500 -1.104 0.000 2.854 293 R HA 0.360 4.691 4.340 -0.016 0.000 0.271 293 R C -0.317 175.537 176.300 -0.743 0.000 0.996 293 R CA -1.023 54.565 56.100 -0.854 0.000 0.961 293 R CB 1.120 30.906 30.300 -0.856 0.000 1.182 293 R HN 0.869 nan 8.270 nan 0.000 0.479 294 K N 0.297 120.486 120.400 -0.352 0.000 2.524 294 K HA 0.056 4.367 4.320 -0.016 0.000 0.279 294 K C 0.725 177.229 176.600 -0.159 0.000 0.993 294 K CA 1.672 57.842 56.287 -0.196 0.000 1.030 294 K CB 0.035 32.476 32.500 -0.099 0.000 0.891 294 K HN 0.754 nan 8.250 nan 0.000 0.488 295 G N 2.740 111.502 108.800 -0.064 0.000 2.279 295 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.223 295 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.223 295 G C -0.530 174.455 174.900 0.143 0.000 1.015 295 G CA -0.055 45.064 45.100 0.032 0.000 0.621 295 G HN 0.553 nan 8.290 nan 0.000 0.506 296 Y N 2.671 122.904 120.300 -0.111 0.000 2.717 296 Y HA 0.424 4.965 4.550 -0.016 0.000 0.330 296 Y C 1.089 176.937 175.900 -0.086 0.000 1.217 296 Y CA -0.585 57.427 58.100 -0.148 0.000 1.506 296 Y CB 0.102 38.377 38.460 -0.308 0.000 1.268 296 Y HN 0.338 nan 8.280 nan 0.000 0.561 297 E N 1.485 121.732 120.200 0.078 0.000 2.392 297 E HA 0.330 4.671 4.350 -0.016 0.000 0.264 297 E C -0.830 175.805 176.600 0.058 0.000 1.024 297 E CA -0.214 56.216 56.400 0.050 0.000 0.903 297 E CB 0.616 30.331 29.700 0.026 0.000 0.963 297 E HN 0.256 nan 8.360 nan 0.000 0.432 298 V N 4.080 124.026 119.914 0.054 0.000 2.417 298 V HA 0.320 4.430 4.120 -0.016 0.000 0.291 298 V C -0.636 175.487 176.094 0.049 0.000 1.024 298 V CA -0.807 61.529 62.300 0.061 0.000 0.861 298 V CB 0.916 32.774 31.823 0.059 0.000 0.985 298 V HN 0.419 nan 8.190 nan 0.000 0.436 299 L N 4.131 125.385 121.223 0.052 0.000 2.319 299 L HA 0.664 4.995 4.340 -0.016 0.000 0.267 299 L C -0.200 176.693 176.870 0.040 0.000 1.011 299 L CA -0.586 54.279 54.840 0.041 0.000 0.818 299 L CB 1.693 43.775 42.059 0.039 0.000 1.316 299 L HN 0.594 nan 8.230 nan 0.000 0.432 300 K N 1.893 122.312 120.400 0.031 0.000 2.604 300 K HA 0.354 4.664 4.320 -0.016 0.000 0.247 300 K C -0.633 175.981 176.600 0.023 0.000 0.956 300 K CA -0.341 55.963 56.287 0.028 0.000 0.896 300 K CB 0.385 32.900 32.500 0.025 0.000 1.131 300 K HN 0.608 nan 8.250 nan 0.000 0.440 301 N N 2.977 121.691 118.700 0.023 0.000 2.735 301 N HA -0.212 4.519 4.740 -0.016 0.000 0.248 301 N C 0.487 176.008 175.510 0.018 0.000 1.083 301 N CA 1.572 54.633 53.050 0.019 0.000 0.703 301 N CB -1.160 37.337 38.487 0.016 0.000 1.005 301 N HN 1.111 nan 8.380 nan 0.000 0.550 302 G N -0.466 108.346 108.800 0.021 0.000 2.195 302 G HA2 -0.326 3.624 3.960 -0.016 0.000 0.246 302 G HA3 -0.326 3.624 3.960 -0.016 0.000 0.246 302 G C -0.243 174.668 174.900 0.018 0.000 0.984 302 G CA 0.597 45.708 45.100 0.019 0.000 0.633 302 G HN 0.675 nan 8.290 nan 0.000 0.525 303 E N 0.353 120.564 120.200 0.019 0.000 2.171 303 E HA 0.557 4.898 4.350 -0.016 0.000 0.271 303 E C 0.500 177.113 176.600 0.021 0.000 0.916 303 E CA -1.068 55.342 56.400 0.018 0.000 0.774 303 E CB 0.816 30.525 29.700 0.016 0.000 1.128 303 E HN 0.345 nan 8.360 nan 0.000 0.403 304 R N 3.099 123.611 120.500 0.020 0.000 2.537 304 R HA 0.060 4.391 4.340 -0.016 0.000 0.280 304 R C 0.573 176.887 176.300 0.022 0.000 1.058 304 R CA 0.390 56.503 56.100 0.022 0.000 1.057 304 R CB 0.551 30.863 30.300 0.020 0.000 0.973 304 R HN 0.512 nan 8.270 nan 0.000 0.438 305 V N 0.593 120.522 119.914 0.025 0.000 3.485 305 V HA 0.526 4.637 4.120 -0.016 0.000 0.280 305 V C 0.525 176.634 176.094 0.025 0.000 1.495 305 V CA 0.608 62.923 62.300 0.024 0.000 1.018 305 V CB 0.308 32.147 31.823 0.025 0.000 0.818 305 V HN 0.927 nan 8.190 nan 0.000 0.436 306 G N 0.782 109.599 108.800 0.028 0.000 2.392 306 G HA2 0.508 4.459 3.960 -0.016 0.000 0.260 306 G HA3 0.508 4.459 3.960 -0.016 0.000 0.260 306 G C -1.939 172.979 174.900 0.031 0.000 1.226 306 G CA 0.210 45.326 45.100 0.027 0.000 0.913 306 G HN 0.663 nan 8.290 nan 0.000 0.483 307 E N -0.287 119.930 120.200 0.029 0.000 2.392 307 E HA 0.480 4.820 4.350 -0.016 0.000 0.279 307 E C -1.045 175.568 176.600 0.022 0.000 0.964 307 E CA -0.855 55.564 56.400 0.031 0.000 0.777 307 E CB 1.499 31.214 29.700 0.025 0.000 1.249 307 E HN 0.485 nan 8.360 nan 0.000 0.449 308 I N 2.269 122.849 120.570 0.016 0.000 2.692 308 I HA -0.001 4.159 4.170 -0.016 0.000 0.284 308 I C 1.603 177.700 176.117 -0.034 0.000 1.159 308 I CA 0.644 61.935 61.300 -0.014 0.000 1.423 308 I CB 0.633 38.588 38.000 -0.074 0.000 1.380 308 I HN 0.874 nan 8.210 nan 0.000 0.580 309 T N 0.703 115.244 114.554 -0.021 0.000 3.056 309 T HA 0.183 4.524 4.350 -0.016 0.000 0.243 309 T C 0.687 175.372 174.700 -0.026 0.000 0.995 309 T CA -0.069 62.019 62.100 -0.021 0.000 1.091 309 T CB 0.400 69.269 68.868 0.001 0.000 0.990 309 T HN 0.454 nan 8.240 nan 0.000 0.464 310 S N -0.382 115.311 115.700 -0.012 0.000 2.546 310 S HA 0.765 5.225 4.470 -0.016 0.000 0.274 310 S C -0.571 174.014 174.600 -0.023 0.000 1.121 310 S CA -0.640 57.553 58.200 -0.011 0.000 0.887 310 S CB 2.044 65.259 63.200 0.026 0.000 1.094 310 S HN 0.861 nan 8.310 nan 0.000 0.474 311 G N 1.603 110.377 108.800 -0.042 0.000 2.733 311 G HA2 0.713 4.663 3.960 -0.016 0.000 0.297 311 G HA3 0.713 4.663 3.960 -0.016 0.000 0.297 311 G C -1.601 173.286 174.900 -0.021 0.000 1.422 311 G CA -0.365 44.714 45.100 -0.036 0.000 0.942 311 G HN 0.515 nan 8.290 nan 0.000 0.510 312 N N -0.809 117.881 118.700 -0.016 0.000 3.355 312 N HA 0.301 5.032 4.740 -0.016 0.000 0.238 312 N C -2.163 173.368 175.510 0.035 0.000 1.466 312 N CA -0.649 52.412 53.050 0.018 0.000 0.882 312 N CB 1.812 40.288 38.487 -0.019 0.000 1.406 312 N HN 0.374 nan 8.380 nan 0.000 0.500 313 F N 1.380 121.298 119.950 -0.054 0.000 2.415 313 F HA 0.469 4.987 4.527 -0.016 0.000 0.348 313 F C 0.418 176.168 175.800 -0.084 0.000 1.119 313 F CA -0.333 57.633 58.000 -0.058 0.000 1.069 313 F CB 1.098 40.085 39.000 -0.022 0.000 1.124 313 F HN 0.251 nan 8.300 nan 0.000 0.472 314 S N 8.249 123.465 115.700 -0.806 0.000 2.410 314 S HA 0.354 4.815 4.470 -0.016 0.000 0.304 314 S C -1.625 172.628 174.600 -0.579 0.000 1.095 314 S CA -1.609 56.245 58.200 -0.577 0.000 1.089 314 S CB 0.801 63.671 63.200 -0.550 0.000 0.968 314 S HN 0.570 nan 8.310 nan 0.000 0.480 315 P HA -0.012 nan 4.420 nan 0.000 0.225 315 P C 1.218 178.465 177.300 -0.087 0.000 1.156 315 P CA 0.839 63.973 63.100 0.056 0.000 0.787 315 P CB -0.129 31.729 31.700 0.263 0.000 0.802 316 T N 0.803 115.215 114.554 -0.237 0.000 2.746 316 T HA -0.027 4.314 4.350 -0.016 0.000 0.267 316 T C 1.762 176.315 174.700 -0.246 0.000 1.039 316 T CA 1.140 63.052 62.100 -0.313 0.000 1.142 316 T CB -0.462 68.074 68.868 -0.554 0.000 0.866 316 T HN 0.124 nan 8.240 nan 0.000 0.444 317 L N -0.069 121.000 121.223 -0.256 0.000 2.616 317 L HA 0.343 4.674 4.340 -0.016 0.000 0.229 317 L C 1.598 178.362 176.870 -0.178 0.000 1.110 317 L CA 0.031 54.763 54.840 -0.179 0.000 0.884 317 L CB -0.196 41.766 42.059 -0.163 0.000 1.115 317 L HN 0.430 nan 8.230 nan 0.000 0.481 318 G N 1.748 110.400 108.800 -0.246 0.000 2.295 318 G HA2 -0.277 3.673 3.960 -0.016 0.000 0.287 318 G HA3 -0.277 3.673 3.960 -0.016 0.000 0.287 318 G C -0.049 174.696 174.900 -0.257 0.000 1.055 318 G CA 0.438 45.439 45.100 -0.165 0.000 0.922 318 G HN 0.428 nan 8.290 nan 0.000 0.503 319 K N -0.877 119.110 120.400 -0.688 0.000 2.536 319 K HA 0.575 4.886 4.320 -0.016 0.000 0.269 319 K C -0.377 175.859 176.600 -0.606 0.000 0.965 319 K CA -0.625 55.409 56.287 -0.421 0.000 0.860 319 K CB 1.841 34.227 32.500 -0.191 0.000 1.423 319 K HN 0.220 nan 8.250 nan 0.000 0.438 320 S N 2.388 118.036 115.700 -0.087 0.000 2.474 320 S HA 0.423 4.884 4.470 -0.016 0.000 0.276 320 S C -0.058 174.501 174.600 -0.068 0.000 1.227 320 S CA -0.732 57.500 58.200 0.054 0.000 1.050 320 S CB -0.387 62.943 63.200 0.217 0.000 0.939 320 S HN 0.494 nan 8.310 nan 0.000 0.490 321 I N 1.935 122.402 120.570 -0.170 0.000 2.846 321 I HA 1.012 5.172 4.170 -0.016 0.000 0.307 321 I C -0.481 175.570 176.117 -0.111 0.000 1.053 321 I CA -1.261 59.896 61.300 -0.238 0.000 1.050 321 I CB 1.988 39.502 38.000 -0.810 0.000 1.239 321 I HN 0.707 nan 8.210 nan 0.000 0.439 322 A N 3.474 126.325 122.820 0.052 0.000 2.610 322 A HA 0.808 5.118 4.320 -0.016 0.000 0.291 322 A C -2.071 175.649 177.584 0.226 0.000 1.086 322 A CA -0.529 51.570 52.037 0.103 0.000 0.677 322 A CB 1.780 20.829 19.000 0.082 0.000 1.278 322 A HN 0.591 nan 8.150 nan 0.000 0.414 323 L N 0.560 121.869 121.223 0.144 0.000 2.346 323 L HA 0.903 5.233 4.340 -0.016 0.000 0.274 323 L C 0.181 177.096 176.870 0.075 0.000 1.007 323 L CA -0.161 54.758 54.840 0.132 0.000 0.818 323 L CB 1.504 43.634 42.059 0.118 0.000 1.284 323 L HN 1.335 nan 8.230 nan 0.000 0.424 324 A N 3.499 126.356 122.820 0.063 0.000 2.455 324 A HA 0.656 4.967 4.320 -0.016 0.000 0.300 324 A C -1.779 175.827 177.584 0.036 0.000 1.040 324 A CA -0.520 51.544 52.037 0.044 0.000 0.697 324 A CB 1.407 20.437 19.000 0.051 0.000 1.265 324 A HN 0.538 nan 8.150 nan 0.000 0.407 325 L N 3.665 124.904 121.223 0.027 0.000 2.261 325 L HA 0.647 4.977 4.340 -0.016 0.000 0.289 325 L C -0.061 176.825 176.870 0.026 0.000 1.059 325 L CA 0.065 54.920 54.840 0.025 0.000 0.816 325 L CB 0.781 42.849 42.059 0.015 0.000 1.191 325 L HN 0.926 nan 8.230 nan 0.000 0.431 326 V N 1.659 121.590 119.914 0.028 0.000 3.158 326 V HA 0.792 4.902 4.120 -0.016 0.000 0.311 326 V C 0.095 176.205 176.094 0.026 0.000 1.181 326 V CA -0.404 61.912 62.300 0.027 0.000 1.054 326 V CB 1.417 33.257 31.823 0.029 0.000 1.085 326 V HN 0.827 nan 8.190 nan 0.000 0.446 327 S N 0.057 115.772 115.700 0.024 0.000 2.573 327 S HA 0.136 4.596 4.470 -0.016 0.000 0.277 327 S C 0.942 175.555 174.600 0.022 0.000 1.346 327 S CA 0.443 58.656 58.200 0.022 0.000 1.034 327 S CB 0.498 63.710 63.200 0.020 0.000 0.879 327 S HN 1.100 nan 8.310 nan 0.000 0.528 328 K N 1.173 121.587 120.400 0.022 0.000 2.211 328 K HA -0.162 4.148 4.320 -0.016 0.000 0.204 328 K C 1.994 178.603 176.600 0.015 0.000 1.047 328 K CA 1.621 57.920 56.287 0.020 0.000 0.935 328 K CB -0.594 31.918 32.500 0.019 0.000 0.728 328 K HN 0.826 nan 8.250 nan 0.000 0.452 329 S N -0.149 115.559 115.700 0.014 0.000 2.507 329 S HA -0.010 4.451 4.470 -0.016 0.000 0.235 329 S C 0.759 175.366 174.600 0.012 0.000 0.988 329 S CA 0.058 58.265 58.200 0.012 0.000 0.944 329 S CB -0.251 62.956 63.200 0.012 0.000 0.762 329 S HN 0.026 nan 8.310 nan 0.000 0.526 330 V N 3.719 123.641 119.914 0.014 0.000 2.572 330 V HA 0.287 4.397 4.120 -0.016 0.000 0.291 330 V C 0.339 176.438 176.094 0.009 0.000 1.039 330 V CA -0.273 62.035 62.300 0.014 0.000 1.055 330 V CB 0.456 32.289 31.823 0.018 0.000 0.969 330 V HN 0.622 nan 8.190 nan 0.000 0.482 331 K N 4.564 124.967 120.400 0.006 0.000 2.395 331 K HA 0.682 4.992 4.320 -0.016 0.000 0.247 331 K C -0.785 175.812 176.600 -0.004 0.000 0.973 331 K CA -1.035 55.252 56.287 0.000 0.000 0.828 331 K CB 1.971 34.471 32.500 -0.000 0.000 1.272 331 K HN 0.373 nan 8.250 nan 0.000 0.439 332 I N 1.518 122.080 120.570 -0.012 0.000 2.775 332 I HA -0.013 4.148 4.170 -0.016 0.000 0.290 332 I C 1.226 177.337 176.117 -0.010 0.000 1.203 332 I CA 1.820 63.109 61.300 -0.019 0.000 1.433 332 I CB 0.266 38.248 38.000 -0.030 0.000 1.354 332 I HN 1.149 nan 8.210 nan 0.000 0.579 333 G N 3.882 112.678 108.800 -0.006 0.000 2.254 333 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.225 333 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.225 333 G C 0.054 174.959 174.900 0.007 0.000 1.003 333 G CA -0.398 44.702 45.100 0.000 0.000 0.622 333 G HN 0.582 nan 8.290 nan 0.000 0.507 334 D N 1.566 121.971 120.400 0.009 0.000 2.423 334 D HA 0.408 5.039 4.640 -0.016 0.000 0.238 334 D C 0.573 176.886 176.300 0.022 0.000 1.142 334 D CA 0.511 54.520 54.000 0.015 0.000 0.884 334 D CB 0.563 41.373 40.800 0.016 0.000 1.199 334 D HN 0.208 nan 8.370 nan 0.000 0.438 335 Q N 1.679 121.493 119.800 0.023 0.000 2.340 335 Q HA 0.434 4.765 4.340 -0.016 0.000 0.259 335 Q C -0.174 175.847 176.000 0.035 0.000 0.964 335 Q CA -0.343 55.478 55.803 0.030 0.000 0.900 335 Q CB 1.510 30.263 28.738 0.025 0.000 1.228 335 Q HN 0.368 nan 8.270 nan 0.000 0.449 336 L N -0.023 121.227 121.223 0.046 0.000 2.260 336 L HA 0.868 5.199 4.340 -0.016 0.000 0.265 336 L C 0.450 177.359 176.870 0.065 0.000 1.015 336 L CA -1.293 53.579 54.840 0.052 0.000 0.826 336 L CB 1.907 44.000 42.059 0.057 0.000 1.373 336 L HN 0.587 nan 8.230 nan 0.000 0.450 337 G N -0.114 108.729 108.800 0.072 0.000 2.666 337 G HA2 0.589 4.540 3.960 -0.016 0.000 0.303 337 G HA3 0.589 4.540 3.960 -0.016 0.000 0.303 337 G C -1.419 173.551 174.900 0.117 0.000 1.412 337 G CA -0.299 44.854 45.100 0.089 0.000 0.979 337 G HN 0.206 nan 8.290 nan 0.000 0.507 338 V N 2.511 122.534 119.914 0.182 0.000 2.394 338 V HA 0.305 4.416 4.120 -0.016 0.000 0.282 338 V C 0.204 176.452 176.094 0.255 0.000 1.031 338 V CA -0.700 61.733 62.300 0.220 0.000 0.881 338 V CB 1.612 33.633 31.823 0.331 0.000 0.982 338 V HN 0.539 nan 8.190 nan 0.000 0.451 339 V N 6.126 126.103 119.914 0.105 0.000 2.389 339 V HA 0.333 4.444 4.120 -0.016 0.000 0.264 339 V C -0.053 175.926 176.094 -0.192 0.000 1.049 339 V CA -0.150 62.172 62.300 0.036 0.000 0.932 339 V CB 0.013 31.823 31.823 -0.022 0.000 1.011 339 V HN 0.568 nan 8.190 nan 0.000 0.475 340 F N 5.597 125.384 119.950 -0.272 0.000 2.370 340 F HA 0.492 5.010 4.527 -0.015 0.000 0.319 340 F C -1.689 173.864 175.800 -0.411 0.000 1.129 340 F CA -2.490 55.211 58.000 -0.499 0.000 1.109 340 F CB 0.315 39.201 39.000 -0.189 0.000 1.262 340 F HN 0.309 nan 8.300 nan 0.000 0.534 341 P HA 0.111 nan 4.420 nan 0.000 0.263 341 P C 0.326 177.603 177.300 -0.037 0.000 1.175 341 P CA 1.424 64.444 63.100 -0.134 0.000 0.761 341 P CB 0.209 31.880 31.700 -0.047 0.000 0.794 342 G N 2.533 111.311 108.800 -0.035 0.000 2.141 342 G HA2 -0.079 3.872 3.960 -0.016 0.000 0.242 342 G HA3 -0.079 3.872 3.960 -0.016 0.000 0.242 342 G C 0.802 175.695 174.900 -0.012 0.000 0.982 342 G CA 0.290 45.382 45.100 -0.013 0.000 0.662 342 G HN 1.033 nan 8.290 nan 0.000 0.527 343 G N -0.758 108.028 108.800 -0.024 0.000 2.203 343 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.263 343 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.263 343 G C 0.279 175.185 174.900 0.010 0.000 1.012 343 G CA 1.124 46.217 45.100 -0.012 0.000 0.749 343 G HN 1.041 nan 8.290 nan 0.000 0.512 344 K N 0.151 120.567 120.400 0.026 0.000 2.316 344 K HA 0.465 4.776 4.320 -0.016 0.000 0.289 344 K C 0.748 177.393 176.600 0.075 0.000 1.070 344 K CA -0.411 55.895 56.287 0.032 0.000 0.928 344 K CB 1.002 33.508 32.500 0.010 0.000 1.039 344 K HN 0.252 nan 8.250 nan 0.000 0.480 345 L N 3.389 124.643 121.223 0.051 0.000 2.349 345 L HA 0.265 4.596 4.340 -0.016 0.000 0.275 345 L C -0.208 176.692 176.870 0.051 0.000 1.115 345 L CA -0.744 54.144 54.840 0.079 0.000 0.820 345 L CB 1.016 43.106 42.059 0.052 0.000 1.135 345 L HN 0.272 nan 8.230 nan 0.000 0.445 346 V N 2.995 122.974 119.914 0.109 0.000 2.487 346 V HA 0.221 4.332 4.120 -0.016 0.000 0.298 346 V C -0.036 176.114 176.094 0.093 0.000 1.028 346 V CA -0.856 61.465 62.300 0.036 0.000 0.860 346 V CB 1.851 33.633 31.823 -0.068 0.000 0.991 346 V HN 0.712 nan 8.190 nan 0.000 0.427 347 E N 2.697 122.928 120.200 0.051 0.000 2.398 347 E HA 0.538 4.879 4.350 -0.016 0.000 0.263 347 E C -0.068 176.581 176.600 0.081 0.000 1.046 347 E CA 0.065 56.501 56.400 0.060 0.000 0.908 347 E CB 1.086 30.808 29.700 0.036 0.000 0.963 347 E HN 0.853 nan 8.360 nan 0.000 0.431 348 A N 2.597 125.467 122.820 0.084 0.000 2.549 348 A HA 0.537 4.848 4.320 -0.016 0.000 0.297 348 A C -1.745 175.882 177.584 0.073 0.000 1.061 348 A CA -0.703 51.390 52.037 0.093 0.000 0.690 348 A CB 1.220 20.293 19.000 0.121 0.000 1.287 348 A HN 0.403 nan 8.150 nan 0.000 0.402 349 L N 2.365 123.631 121.223 0.072 0.000 2.322 349 L HA 0.701 5.031 4.340 -0.016 0.000 0.281 349 L C -0.741 176.160 176.870 0.052 0.000 1.014 349 L CA -0.404 54.469 54.840 0.054 0.000 0.815 349 L CB 1.865 43.952 42.059 0.046 0.000 1.247 349 L HN 0.476 nan 8.230 nan 0.000 0.421 350 V N 5.895 125.828 119.914 0.031 0.000 2.470 350 V HA 0.397 4.508 4.120 -0.016 0.000 0.276 350 V C 0.163 176.248 176.094 -0.015 0.000 1.040 350 V CA -0.077 62.229 62.300 0.011 0.000 1.008 350 V CB 0.996 32.821 31.823 0.004 0.000 0.990 350 V HN 0.670 nan 8.190 nan 0.000 0.477 351 V N 2.359 122.241 119.914 -0.053 0.000 2.960 351 V HA 0.619 4.730 4.120 -0.016 0.000 0.315 351 V C -0.106 175.895 176.094 -0.154 0.000 1.087 351 V CA -1.426 60.822 62.300 -0.086 0.000 0.982 351 V CB 1.703 33.484 31.823 -0.071 0.000 1.039 351 V HN 0.788 nan 8.190 nan 0.000 0.437 352 K N 2.163 122.487 120.400 -0.128 0.000 2.448 352 K HA 0.210 4.521 4.320 -0.016 0.000 0.278 352 K C -0.080 176.388 176.600 -0.220 0.000 1.009 352 K CA -0.067 56.137 56.287 -0.138 0.000 0.995 352 K CB 0.424 32.865 32.500 -0.098 0.000 0.917 352 K HN 0.814 nan 8.250 nan 0.000 0.481 353 K N 4.539 124.808 120.400 -0.218 0.000 2.118 353 K HA 0.319 4.630 4.320 -0.016 0.000 0.267 353 K C -2.005 174.484 176.600 -0.185 0.000 0.991 353 K CA -1.707 54.418 56.287 -0.270 0.000 0.916 353 K CB 0.955 33.327 32.500 -0.213 0.000 1.041 353 K HN 0.598 nan 8.250 nan 0.000 0.455 354 P HA 0.172 nan 4.420 nan 0.000 0.281 354 P C 0.046 177.238 177.300 -0.180 0.000 1.281 354 P CA -0.473 62.508 63.100 -0.198 0.000 0.811 354 P CB 0.490 32.112 31.700 -0.130 0.000 1.154 355 F N -1.128 118.787 119.950 -0.057 0.000 2.186 355 F HA 0.002 4.519 4.527 -0.016 0.000 0.299 355 F C 1.260 177.085 175.800 0.042 0.000 1.090 355 F CA 1.320 59.306 58.000 -0.024 0.000 1.307 355 F CB -0.300 38.676 39.000 -0.041 0.000 1.019 355 F HN 0.256 nan 8.300 nan 0.000 0.489 356 Y N -0.360 119.975 120.300 0.059 0.000 2.519 356 Y HA 0.515 5.055 4.550 -0.016 0.000 0.336 356 Y C -0.846 175.000 175.900 -0.090 0.000 1.089 356 Y CA -1.948 56.134 58.100 -0.030 0.000 1.025 356 Y CB 1.228 39.660 38.460 -0.046 0.000 1.318 356 Y HN -0.195 nan 8.280 nan 0.000 0.452 357 R N 3.826 123.822 120.500 -0.839 0.000 2.483 357 R HA 0.623 4.954 4.340 -0.016 0.000 0.303 357 R C -0.423 175.298 176.300 -0.965 0.000 0.987 357 R CA -0.306 55.392 56.100 -0.671 0.000 0.881 357 R CB 1.247 31.320 30.300 -0.380 0.000 1.177 357 R HN 0.969 nan 8.270 nan 0.000 0.451 358 G N 0.242 108.651 108.800 -0.652 0.000 3.022 358 G HA2 0.009 3.960 3.960 -0.016 0.000 0.157 358 G HA3 0.009 3.960 3.960 -0.016 0.000 0.157 358 G C 0.476 175.260 174.900 -0.193 0.000 1.468 358 G CA 0.029 44.914 45.100 -0.358 0.000 1.058 358 G HN 0.593 nan 8.290 nan 0.000 0.581 359 S N -0.837 114.812 115.700 -0.085 0.000 2.650 359 S HA 0.117 4.578 4.470 -0.016 0.000 0.219 359 S C 0.970 175.512 174.600 -0.097 0.000 0.960 359 S CA 0.009 58.163 58.200 -0.075 0.000 0.925 359 S CB -0.305 62.877 63.200 -0.029 0.000 0.775 359 S HN 0.550 nan 8.310 nan 0.000 0.525 360 V N 2.729 122.572 119.914 -0.117 0.000 2.694 360 V HA 0.120 4.231 4.120 -0.016 0.000 0.306 360 V C 0.628 176.552 176.094 -0.283 0.000 1.054 360 V CA -0.063 62.140 62.300 -0.162 0.000 1.161 360 V CB 0.172 31.918 31.823 -0.129 0.000 0.916 360 V HN 0.531 nan 8.190 nan 0.000 0.490 361 R N 4.487 124.765 120.500 -0.369 0.000 2.574 361 R HA 0.400 4.731 4.340 -0.016 0.000 0.266 361 R C 0.712 176.634 176.300 -0.630 0.000 1.157 361 R CA -0.368 55.514 56.100 -0.364 0.000 1.187 361 R CB 0.287 30.490 30.300 -0.161 0.000 1.179 361 R HN 0.935 nan 8.270 nan 0.000 0.600 362 R N 0.000 120.308 120.500 -0.320 0.000 2.786 362 R HA 0.000 4.331 4.340 -0.016 0.000 0.208 362 R CA 0.000 55.973 56.100 -0.211 0.000 0.921 362 R CB 0.000 30.317 30.300 0.029 0.000 0.687 362 R HN 0.000 nan 8.270 nan 0.000 0.535