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 1vll_1_A DATA FIRST_RESID 1 DATA SEQUENCE METLILTQEE VESLISMDEA MNAVEEAFRL YALGKAQMPP KVYLEFEKGD DATA SEQUENCE LRAMPAHLMG YAGLKWVNSH PGNPDKGLPT VMALMILNSP ETGFPLAVMD DATA SEQUENCE ATYTTSLRTG AAGGIAAKYL ARKNSSVFGF IGCGTQAYFQ LEALRRVFDI DATA SEQUENCE GEVKAYDVRE KAAKKFVSYC EDRGISASVQ PAEEASRCDV LVTTTPSRKP DATA SEQUENCE VVKAEWVEEG THINAIGADG PGKQELDVEI LKKAKIVVDD LEQAKHGGEI DATA SEQUENCE NVAVSKGVIG VEDVHATIGE VIAGLKDGRE SDEEITIFDS TGLAIQDVAV DATA SEQUENCE AKVVYENALS KNVGSKIKFF R 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 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 1 M CB 0.000 32.234 32.600 -0.610 0.000 1.302 2 E N 0.275 120.568 120.200 0.155 0.000 2.378 2 E HA 0.682 5.063 4.350 0.053 0.000 0.265 2 E C -1.173 175.691 176.600 0.439 0.000 0.932 2 E CA -0.933 55.634 56.400 0.279 0.000 0.795 2 E CB 2.575 32.346 29.700 0.118 0.000 1.296 2 E HN 0.474 nan 8.360 nan 0.000 0.438 3 T N 1.455 116.198 114.554 0.315 0.000 2.794 3 T HA 0.319 4.701 4.350 0.053 0.000 0.280 3 T C -0.637 174.175 174.700 0.187 0.000 0.987 3 T CA -0.610 61.669 62.100 0.300 0.000 0.993 3 T CB 0.605 69.644 68.868 0.286 0.000 0.939 3 T HN 0.150 nan 8.240 nan 0.000 0.449 4 L N 4.827 126.189 121.223 0.230 0.000 2.349 4 L HA 0.452 4.824 4.340 0.053 0.000 0.275 4 L C -0.864 176.096 176.870 0.150 0.000 1.115 4 L CA -0.192 54.761 54.840 0.190 0.000 0.820 4 L CB 0.215 42.440 42.059 0.276 0.000 1.135 4 L HN 0.480 nan 8.230 nan 0.000 0.445 5 I N 6.861 127.491 120.570 0.100 0.000 2.389 5 I HA 0.380 4.582 4.170 0.053 0.000 0.288 5 I C -0.576 175.585 176.117 0.073 0.000 0.999 5 I CA -0.455 60.895 61.300 0.085 0.000 1.129 5 I CB 1.249 39.280 38.000 0.052 0.000 1.288 5 I HN 0.503 nan 8.210 nan 0.000 0.444 6 L N 5.718 126.988 121.223 0.079 0.000 2.385 6 L HA 0.539 4.910 4.340 0.053 0.000 0.273 6 L C 0.580 177.483 176.870 0.054 0.000 0.990 6 L CA -0.546 54.333 54.840 0.065 0.000 0.821 6 L CB 2.287 44.394 42.059 0.080 0.000 1.279 6 L HN 0.653 nan 8.230 nan 0.000 0.412 7 T N -2.208 112.368 114.554 0.036 0.000 2.881 7 T HA 0.190 4.572 4.350 0.053 0.000 0.278 7 T C 0.758 175.471 174.700 0.021 0.000 0.982 7 T CA -0.480 61.638 62.100 0.029 0.000 0.989 7 T CB 1.645 70.522 68.868 0.016 0.000 1.058 7 T HN 0.699 nan 8.240 nan 0.000 0.529 8 Q N 0.577 120.388 119.800 0.019 0.000 2.029 8 Q HA -0.229 4.143 4.340 0.053 0.000 0.209 8 Q C 2.633 178.597 176.000 -0.060 0.000 0.999 8 Q CA 2.884 58.689 55.803 0.004 0.000 0.857 8 Q CB -1.031 27.716 28.738 0.016 0.000 0.926 8 Q HN 0.957 nan 8.270 nan 0.000 0.415 9 E N 0.821 120.988 120.200 -0.054 0.000 2.114 9 E HA -0.309 4.073 4.350 0.053 0.000 0.199 9 E C 1.588 178.144 176.600 -0.072 0.000 1.008 9 E CA 1.837 58.192 56.400 -0.075 0.000 0.810 9 E CB -0.893 28.780 29.700 -0.045 0.000 0.739 9 E HN 0.756 nan 8.360 nan 0.000 0.456 10 E N -0.330 119.848 120.200 -0.036 0.000 2.031 10 E HA -0.086 4.296 4.350 0.053 0.000 0.193 10 E C 2.344 178.932 176.600 -0.019 0.000 0.994 10 E CA 1.241 57.629 56.400 -0.019 0.000 0.800 10 E CB -0.170 29.533 29.700 0.004 0.000 0.752 10 E HN 0.363 nan 8.360 nan 0.000 0.447 11 V N 1.700 121.611 119.914 -0.006 0.000 2.392 11 V HA -0.290 3.862 4.120 0.053 0.000 0.249 11 V C 2.085 178.170 176.094 -0.015 0.000 1.059 11 V CA 1.883 64.202 62.300 0.032 0.000 1.051 11 V CB -0.506 31.372 31.823 0.090 0.000 0.658 11 V HN 0.272 nan 8.190 nan 0.000 0.455 12 E N 0.613 120.691 120.200 -0.202 0.000 2.085 12 E HA -0.210 4.172 4.350 0.053 0.000 0.194 12 E C 2.184 178.696 176.600 -0.147 0.000 0.994 12 E CA 1.798 57.928 56.400 -0.451 0.000 0.801 12 E CB -0.210 29.128 29.700 -0.603 0.000 0.743 12 E HN 0.765 nan 8.360 nan 0.000 0.453 13 S N -0.229 115.424 115.700 -0.079 0.000 2.593 13 S HA 0.097 4.599 4.470 0.053 0.000 0.217 13 S C 1.543 176.149 174.600 0.010 0.000 0.966 13 S CA 0.029 58.213 58.200 -0.026 0.000 0.914 13 S CB 0.097 63.279 63.200 -0.030 0.000 0.776 13 S HN 0.129 nan 8.310 nan 0.000 0.523 14 L N 0.758 121.998 121.223 0.028 0.000 2.640 14 L HA 0.597 4.969 4.340 0.053 0.000 0.230 14 L C 0.199 177.108 176.870 0.066 0.000 1.123 14 L CA 0.093 54.957 54.840 0.041 0.000 0.900 14 L CB 0.456 42.538 42.059 0.038 0.000 1.146 14 L HN 0.394 nan 8.230 nan 0.000 0.484 15 I N -0.473 120.159 120.570 0.104 0.000 2.680 15 I HA 0.251 4.453 4.170 0.053 0.000 0.291 15 I C -0.256 175.947 176.117 0.142 0.000 1.244 15 I CA -0.366 61.004 61.300 0.117 0.000 1.042 15 I CB 2.070 40.151 38.000 0.134 0.000 1.277 15 I HN -0.033 nan 8.210 nan 0.000 0.423 16 S N 5.881 121.643 115.700 0.103 0.000 2.687 16 S HA 0.315 4.817 4.470 0.053 0.000 0.283 16 S C 0.766 175.429 174.600 0.105 0.000 1.170 16 S CA -0.670 57.593 58.200 0.104 0.000 1.008 16 S CB 1.703 64.944 63.200 0.069 0.000 1.026 16 S HN 0.790 nan 8.310 nan 0.000 0.541 17 M N 1.162 120.828 119.600 0.110 0.000 2.108 17 M HA -0.060 4.452 4.480 0.053 0.000 0.261 17 M C 1.063 177.407 176.300 0.073 0.000 1.066 17 M CA 1.769 57.132 55.300 0.104 0.000 1.107 17 M CB -1.462 31.205 32.600 0.113 0.000 1.356 17 M HN 0.820 nan 8.290 nan 0.000 0.406 18 D N 0.254 120.688 120.400 0.057 0.000 2.103 18 D HA -0.199 4.473 4.640 0.053 0.000 0.190 18 D C 1.939 178.261 176.300 0.036 0.000 0.997 18 D CA 1.969 55.993 54.000 0.039 0.000 0.833 18 D CB -0.340 40.478 40.800 0.030 0.000 0.961 18 D HN 0.556 nan 8.370 nan 0.000 0.447 19 E N 0.222 120.445 120.200 0.039 0.000 2.085 19 E HA -0.170 4.212 4.350 0.053 0.000 0.194 19 E C 2.083 178.698 176.600 0.025 0.000 0.994 19 E CA 1.169 57.588 56.400 0.031 0.000 0.801 19 E CB -0.129 29.593 29.700 0.036 0.000 0.743 19 E HN 0.243 nan 8.360 nan 0.000 0.453 20 A N 0.853 123.693 122.820 0.034 0.000 1.902 20 A HA -0.207 4.144 4.320 0.053 0.000 0.217 20 A C 2.155 179.744 177.584 0.008 0.000 1.181 20 A CA 1.450 53.498 52.037 0.019 0.000 0.623 20 A CB -0.445 18.575 19.000 0.033 0.000 0.818 20 A HN 0.154 nan 8.150 nan 0.000 0.443 21 M N -0.498 119.120 119.600 0.029 0.000 2.086 21 M HA -0.167 4.345 4.480 0.053 0.000 0.261 21 M C 2.011 178.326 176.300 0.025 0.000 1.067 21 M CA 1.536 56.857 55.300 0.035 0.000 1.116 21 M CB -0.525 32.103 32.600 0.047 0.000 1.348 21 M HN 0.517 nan 8.290 nan 0.000 0.407 22 N N 0.243 118.956 118.700 0.022 0.000 2.120 22 N HA -0.132 4.640 4.740 0.053 0.000 0.188 22 N C 1.744 177.255 175.510 0.000 0.000 1.024 22 N CA 1.410 54.473 53.050 0.021 0.000 0.852 22 N CB -0.103 38.397 38.487 0.022 0.000 1.003 22 N HN 0.310 nan 8.380 nan 0.000 0.424 23 A N 1.183 123.993 122.820 -0.017 0.000 1.865 23 A HA -0.110 4.242 4.320 0.053 0.000 0.217 23 A C 2.534 180.058 177.584 -0.101 0.000 1.191 23 A CA 1.352 53.363 52.037 -0.044 0.000 0.623 23 A CB -0.893 18.079 19.000 -0.046 0.000 0.826 23 A HN 0.096 nan 8.150 nan 0.000 0.444 24 V N -0.121 119.714 119.914 -0.132 0.000 2.295 24 V HA -0.275 3.877 4.120 0.053 0.000 0.246 24 V C 2.529 178.429 176.094 -0.324 0.000 1.049 24 V CA 2.359 64.481 62.300 -0.297 0.000 1.024 24 V CB -0.768 30.908 31.823 -0.245 0.000 0.648 24 V HN 0.758 nan 8.190 nan 0.000 0.447 25 E N 0.008 120.167 120.200 -0.068 0.000 2.033 25 E HA -0.336 4.046 4.350 0.053 0.000 0.199 25 E C 2.226 178.855 176.600 0.049 0.000 1.011 25 E CA 1.959 58.405 56.400 0.076 0.000 0.815 25 E CB -0.122 29.656 29.700 0.129 0.000 0.755 25 E HN 0.570 nan 8.360 nan 0.000 0.451 26 E N 0.169 120.377 120.200 0.014 0.000 2.110 26 E HA -0.157 4.225 4.350 0.053 0.000 0.193 26 E C 1.646 178.251 176.600 0.009 0.000 0.988 26 E CA 1.378 57.792 56.400 0.023 0.000 0.804 26 E CB -0.318 29.393 29.700 0.018 0.000 0.745 26 E HN 0.363 nan 8.360 nan 0.000 0.458 27 A N -0.288 122.489 122.820 -0.071 0.000 1.902 27 A HA -0.134 4.218 4.320 0.053 0.000 0.217 27 A C 2.005 179.596 177.584 0.011 0.000 1.181 27 A CA 1.405 53.385 52.037 -0.095 0.000 0.623 27 A CB -0.873 17.987 19.000 -0.232 0.000 0.818 27 A HN 0.323 nan 8.150 nan 0.000 0.443 28 F N -0.083 119.898 119.950 0.053 0.000 2.102 28 F HA -0.111 4.447 4.527 0.052 0.000 0.298 28 F C 2.431 178.272 175.800 0.069 0.000 1.105 28 F CA 1.414 59.460 58.000 0.076 0.000 1.239 28 F CB -0.723 38.290 39.000 0.021 0.000 0.991 28 F HN 0.265 nan 8.300 nan 0.000 0.474 29 R N 0.591 121.224 120.500 0.222 0.000 2.073 29 R HA -0.146 4.226 4.340 0.053 0.000 0.234 29 R C 2.241 178.601 176.300 0.100 0.000 1.134 29 R CA 1.424 57.591 56.100 0.112 0.000 0.952 29 R CB -0.637 29.704 30.300 0.069 0.000 0.850 29 R HN 0.287 nan 8.270 nan 0.000 0.433 30 L N -0.096 121.190 121.223 0.104 0.000 2.042 30 L HA -0.231 4.140 4.340 0.053 0.000 0.210 30 L C 2.502 179.455 176.870 0.139 0.000 1.076 30 L CA 1.379 56.273 54.840 0.091 0.000 0.749 30 L CB -0.600 41.500 42.059 0.069 0.000 0.893 30 L HN 0.314 nan 8.230 nan 0.000 0.432 31 Y N 0.559 120.885 120.300 0.044 0.000 2.200 31 Y HA -0.182 4.400 4.550 0.053 0.000 0.290 31 Y C 2.428 178.353 175.900 0.041 0.000 1.137 31 Y CA 0.960 59.090 58.100 0.050 0.000 1.163 31 Y CB -0.360 38.157 38.460 0.095 0.000 0.988 31 Y HN 0.096 nan 8.280 nan 0.000 0.518 32 A N -0.406 122.412 122.820 -0.002 0.000 2.066 32 A HA -0.030 4.322 4.320 0.053 0.000 0.218 32 A C 1.958 179.481 177.584 -0.102 0.000 1.157 32 A CA 1.286 53.253 52.037 -0.116 0.000 0.670 32 A CB -0.859 18.113 19.000 -0.048 0.000 0.804 32 A HN 0.485 nan 8.150 nan 0.000 0.453 33 L N -1.342 119.854 121.223 -0.045 0.000 2.607 33 L HA 0.234 4.606 4.340 0.053 0.000 0.228 33 L C 1.507 178.354 176.870 -0.038 0.000 1.123 33 L CA 0.467 55.287 54.840 -0.034 0.000 0.890 33 L CB -0.117 41.938 42.059 -0.006 0.000 1.103 33 L HN 0.537 nan 8.230 nan 0.000 0.468 34 G N 0.871 109.636 108.800 -0.059 0.000 2.143 34 G HA2 -0.294 3.698 3.960 0.053 0.000 0.248 34 G HA3 -0.294 3.698 3.960 0.053 0.000 0.248 34 G C 0.619 175.522 174.900 0.004 0.000 0.991 34 G CA 0.096 45.171 45.100 -0.042 0.000 0.689 34 G HN 0.435 nan 8.290 nan 0.000 0.522 35 K N -0.097 120.317 120.400 0.023 0.000 2.493 35 K HA 0.592 4.944 4.320 0.053 0.000 0.207 35 K C 0.539 177.145 176.600 0.010 0.000 1.033 35 K CA 0.613 56.907 56.287 0.013 0.000 1.161 35 K CB 0.865 33.371 32.500 0.009 0.000 0.873 35 K HN 0.754 nan 8.250 nan 0.000 0.491 36 A N 0.920 123.789 122.820 0.082 0.000 2.549 36 A HA 0.387 4.739 4.320 0.053 0.000 0.297 36 A C -1.445 176.234 177.584 0.158 0.000 1.061 36 A CA -0.686 51.394 52.037 0.072 0.000 0.690 36 A CB 1.427 20.496 19.000 0.115 0.000 1.287 36 A HN 0.153 nan 8.150 nan 0.000 0.402 37 Q N 0.736 120.580 119.800 0.075 0.000 2.293 37 Q HA 0.656 5.028 4.340 0.053 0.000 0.261 37 Q C -1.055 174.987 176.000 0.070 0.000 0.960 37 Q CA -0.190 55.691 55.803 0.131 0.000 0.882 37 Q CB 1.742 30.584 28.738 0.172 0.000 1.275 37 Q HN 0.715 nan 8.270 nan 0.000 0.445 38 M N 5.282 124.925 119.600 0.071 0.000 2.106 38 M HA 0.343 4.854 4.480 0.053 0.000 0.241 38 M C -2.565 173.761 176.300 0.042 0.000 0.946 38 M CA -1.643 53.641 55.300 -0.027 0.000 1.024 38 M CB 1.249 33.682 32.600 -0.279 0.000 2.191 38 M HN 0.383 nan 8.290 nan 0.000 0.429 39 P HA 0.436 nan 4.420 nan 0.000 0.274 39 P C -2.814 174.506 177.300 0.033 0.000 1.246 39 P CA -0.840 62.288 63.100 0.047 0.000 0.795 39 P CB -0.620 31.102 31.700 0.036 0.000 1.006 40 P HA 0.102 nan 4.420 nan 0.000 0.266 40 P C -0.023 177.288 177.300 0.019 0.000 1.195 40 P CA 0.176 63.298 63.100 0.037 0.000 0.768 40 P CB 0.266 31.992 31.700 0.043 0.000 0.838 41 K N 0.895 121.295 120.400 -0.001 0.000 2.559 41 K HA 0.111 4.462 4.320 0.053 0.000 0.279 41 K C -0.301 176.255 176.600 -0.075 0.000 0.967 41 K CA 0.202 56.437 56.287 -0.087 0.000 1.000 41 K CB 0.105 32.489 32.500 -0.192 0.000 0.890 41 K HN 0.186 nan 8.250 nan 0.000 0.501 42 V N 3.471 123.310 119.914 -0.124 0.000 2.555 42 V HA 0.315 4.467 4.120 0.053 0.000 0.302 42 V C -0.952 175.056 176.094 -0.143 0.000 1.038 42 V CA -0.904 61.380 62.300 -0.025 0.000 0.887 42 V CB 0.888 32.747 31.823 0.059 0.000 0.991 42 V HN 0.539 nan 8.190 nan 0.000 0.434 43 Y N 3.702 124.020 120.300 0.030 0.000 2.468 43 Y HA 0.740 5.322 4.550 0.052 0.000 0.342 43 Y C -0.398 175.472 175.900 -0.050 0.000 1.021 43 Y CA -0.910 57.171 58.100 -0.032 0.000 1.079 43 Y CB 1.999 40.419 38.460 -0.067 0.000 1.226 43 Y HN 0.429 nan 8.280 nan 0.000 0.460 44 L N 3.736 124.964 121.223 0.009 0.000 2.372 44 L HA 0.417 4.789 4.340 0.053 0.000 0.274 44 L C -0.967 175.503 176.870 -0.666 0.000 0.988 44 L CA -0.877 53.857 54.840 -0.176 0.000 0.833 44 L CB 1.235 43.317 42.059 0.038 0.000 1.236 44 L HN 0.553 nan 8.230 nan 0.000 0.410 45 E N 4.367 124.222 120.200 -0.576 0.000 2.197 45 E HA 0.471 4.853 4.350 0.053 0.000 0.281 45 E C -1.167 174.996 176.600 -0.728 0.000 0.995 45 E CA -0.178 55.867 56.400 -0.592 0.000 0.808 45 E CB 1.521 31.071 29.700 -0.251 0.000 1.093 45 E HN 0.223 nan 8.360 nan 0.000 0.394 46 F N -0.225 119.731 119.950 0.009 0.000 2.598 46 F HA 0.321 4.879 4.527 0.052 0.000 0.327 46 F C 1.810 177.609 175.800 -0.003 0.000 1.057 46 F CA -0.757 57.259 58.000 0.026 0.000 0.957 46 F CB -0.008 39.043 39.000 0.084 0.000 1.278 46 F HN 0.480 nan 8.300 nan 0.000 0.484 47 E N 0.566 120.892 120.200 0.209 0.000 2.070 47 E HA -0.125 4.257 4.350 0.053 0.000 0.197 47 E C 1.646 178.302 176.600 0.093 0.000 1.004 47 E CA 2.446 58.912 56.400 0.110 0.000 0.805 47 E CB -1.021 28.735 29.700 0.093 0.000 0.744 47 E HN 0.628 nan 8.360 nan 0.000 0.451 48 K N -0.124 120.361 120.400 0.141 0.000 2.397 48 K HA 0.584 4.936 4.320 0.053 0.000 0.202 48 K C 0.984 177.589 176.600 0.008 0.000 1.022 48 K CA 0.901 57.251 56.287 0.104 0.000 1.141 48 K CB 0.089 32.672 32.500 0.139 0.000 0.857 48 K HN 1.200 nan 8.250 nan 0.000 0.514 49 G N 0.018 108.745 108.800 -0.123 0.000 2.404 49 G HA2 0.405 4.397 3.960 0.053 0.000 0.253 49 G HA3 0.405 4.397 3.960 0.053 0.000 0.253 49 G C -2.140 172.589 174.900 -0.285 0.000 1.253 49 G CA 0.262 45.020 45.100 -0.569 0.000 0.917 49 G HN 0.752 nan 8.290 nan 0.000 0.480 50 D N -1.670 118.541 120.400 -0.315 0.000 2.639 50 D HA 0.657 5.329 4.640 0.053 0.000 0.271 50 D C -1.244 175.116 176.300 0.101 0.000 1.254 50 D CA -0.651 53.282 54.000 -0.113 0.000 0.810 50 D CB 1.217 41.923 40.800 -0.156 0.000 1.351 50 D HN 0.584 nan 8.370 nan 0.000 0.427 51 L N -0.459 120.733 121.223 -0.052 0.000 2.381 51 L HA 0.698 5.070 4.340 0.053 0.000 0.268 51 L C -0.475 176.104 176.870 -0.485 0.000 0.997 51 L CA -0.794 53.831 54.840 -0.359 0.000 0.818 51 L CB 2.028 43.749 42.059 -0.563 0.000 1.310 51 L HN 0.338 nan 8.230 nan 0.000 0.416 52 R N 1.747 121.890 120.500 -0.595 0.000 2.561 52 R HA 0.755 5.127 4.340 0.053 0.000 0.297 52 R C -0.990 175.220 176.300 -0.149 0.000 0.969 52 R CA -0.660 55.179 56.100 -0.435 0.000 0.879 52 R CB 2.137 32.143 30.300 -0.491 0.000 1.178 52 R HN 0.642 nan 8.270 nan 0.000 0.445 53 A N 3.908 126.809 122.820 0.135 0.000 2.276 53 A HA 0.563 4.915 4.320 0.053 0.000 0.316 53 A C -0.396 177.228 177.584 0.067 0.000 1.229 53 A CA -0.534 51.695 52.037 0.321 0.000 0.851 53 A CB 0.420 19.631 19.000 0.351 0.000 1.165 53 A HN 0.709 nan 8.150 nan 0.000 0.513 54 M N 5.687 125.324 119.600 0.062 0.000 2.016 54 M HA 0.293 4.805 4.480 0.053 0.000 0.315 54 M C -2.620 173.688 176.300 0.013 0.000 0.930 54 M CA -1.555 53.747 55.300 0.003 0.000 0.899 54 M CB 2.100 34.687 32.600 -0.021 0.000 1.401 54 M HN 0.450 nan 8.290 nan 0.000 0.386 55 P HA 0.714 nan 4.420 nan 0.000 0.282 55 P C -1.271 176.031 177.300 0.004 0.000 1.259 55 P CA -0.374 62.730 63.100 0.007 0.000 0.826 55 P CB 1.862 33.564 31.700 0.004 0.000 1.064 56 A N 0.989 123.821 122.820 0.020 0.000 2.612 56 A HA 0.591 4.943 4.320 0.053 0.000 0.293 56 A C -1.788 175.867 177.584 0.119 0.000 1.075 56 A CA -0.515 51.541 52.037 0.031 0.000 0.680 56 A CB 1.311 20.293 19.000 -0.030 0.000 1.279 56 A HN 0.800 nan 8.150 nan 0.000 0.411 57 H N 1.038 120.112 119.070 0.006 0.000 2.924 57 H HA 0.675 5.263 4.556 0.053 0.000 0.333 57 H C -1.514 173.841 175.328 0.045 0.000 0.979 57 H CA -0.385 55.683 56.048 0.033 0.000 1.326 57 H CB 0.993 30.773 29.762 0.031 0.000 1.600 57 H HN 1.028 nan 8.280 nan 0.000 0.520 58 L N 1.915 123.107 121.223 -0.052 0.000 2.838 58 L HA 0.382 4.753 4.340 0.053 0.000 0.266 58 L C -0.371 176.516 176.870 0.028 0.000 1.040 58 L CA -1.191 53.570 54.840 -0.132 0.000 0.906 58 L CB 1.729 43.758 42.059 -0.051 0.000 1.501 58 L HN 0.777 nan 8.230 nan 0.000 0.407 59 M N 1.246 120.860 119.600 0.022 0.000 2.333 59 M HA -0.188 4.324 4.480 0.053 0.000 0.199 59 M C 1.030 177.454 176.300 0.206 0.000 0.376 59 M CA 1.275 56.641 55.300 0.111 0.000 0.440 59 M CB -2.064 30.615 32.600 0.131 0.000 1.506 59 M HN 1.396 nan 8.290 nan 0.000 0.889 60 G N -1.425 107.453 108.800 0.130 0.000 2.153 60 G HA2 -0.289 3.703 3.960 0.053 0.000 0.252 60 G HA3 -0.289 3.703 3.960 0.053 0.000 0.252 60 G C -0.419 174.437 174.900 -0.072 0.000 0.994 60 G CA 0.705 45.841 45.100 0.060 0.000 0.698 60 G HN 0.641 nan 8.290 nan 0.000 0.521 61 Y N -0.593 119.804 120.300 0.160 0.000 2.576 61 Y HA 0.723 5.305 4.550 0.054 0.000 0.346 61 Y C 0.334 176.352 175.900 0.195 0.000 1.018 61 Y CA -0.371 57.805 58.100 0.127 0.000 1.050 61 Y CB 2.138 40.638 38.460 0.067 0.000 1.280 61 Y HN 0.546 nan 8.280 nan 0.000 0.474 62 A N 0.664 123.629 122.820 0.241 0.000 2.380 62 A HA 0.968 5.320 4.320 0.053 0.000 0.315 62 A C -0.456 177.184 177.584 0.094 0.000 1.101 62 A CA -0.185 51.933 52.037 0.134 0.000 0.771 62 A CB 1.433 20.410 19.000 -0.039 0.000 1.287 62 A HN 1.015 nan 8.150 nan 0.000 0.436 63 G N -0.786 108.048 108.800 0.057 0.000 2.646 63 G HA2 0.597 4.589 3.960 0.053 0.000 0.291 63 G HA3 0.597 4.589 3.960 0.053 0.000 0.291 63 G C -2.052 172.854 174.900 0.010 0.000 1.445 63 G CA -0.458 44.656 45.100 0.023 0.000 0.814 63 G HN 1.320 nan 8.290 nan 0.000 0.495 64 L N 0.224 121.448 121.223 0.003 0.000 2.409 64 L HA 0.751 5.123 4.340 0.053 0.000 0.272 64 L C -0.428 176.471 176.870 0.048 0.000 0.980 64 L CA -0.845 54.004 54.840 0.015 0.000 0.826 64 L CB 1.928 43.981 42.059 -0.011 0.000 1.268 64 L HN 0.511 nan 8.230 nan 0.000 0.407 65 K N 5.190 125.631 120.400 0.069 0.000 2.183 65 K HA 0.285 4.636 4.320 0.053 0.000 0.274 65 K C -1.734 174.987 176.600 0.203 0.000 1.009 65 K CA -0.628 55.719 56.287 0.099 0.000 0.888 65 K CB 1.089 33.614 32.500 0.042 0.000 1.078 65 K HN 0.717 nan 8.250 nan 0.000 0.459 66 W N 6.540 127.824 121.300 -0.026 0.000 2.499 66 W HA 0.447 5.140 4.660 0.055 0.000 0.320 66 W C -2.118 174.402 176.519 0.002 0.000 1.010 66 W CA -0.750 56.584 57.345 -0.017 0.000 1.267 66 W CB 1.368 30.821 29.460 -0.011 0.000 1.316 66 W HN 0.303 nan 8.180 nan 0.000 0.431 67 V N 8.570 128.317 119.914 -0.279 0.000 2.686 67 V HA 0.403 4.554 4.120 0.053 0.000 0.306 67 V C -0.444 175.465 176.094 -0.309 0.000 1.065 67 V CA -0.624 61.542 62.300 -0.223 0.000 0.894 67 V CB 1.785 33.542 31.823 -0.109 0.000 1.004 67 V HN 0.701 nan 8.190 nan 0.000 0.424 68 N N 3.826 122.415 118.700 -0.185 0.000 2.502 68 N HA 0.533 5.304 4.740 0.053 0.000 0.280 68 N C -1.010 174.523 175.510 0.039 0.000 1.223 68 N CA -0.485 52.534 53.050 -0.053 0.000 0.966 68 N CB 2.143 40.661 38.487 0.052 0.000 1.203 68 N HN 0.538 nan 8.380 nan 0.000 0.565 69 S N -0.236 115.536 115.700 0.120 0.000 2.609 69 S HA 0.274 4.775 4.470 0.053 0.000 0.250 69 S C -2.103 172.483 174.600 -0.023 0.000 1.112 69 S CA -0.579 57.654 58.200 0.054 0.000 1.102 69 S CB -0.485 62.707 63.200 -0.013 0.000 1.124 69 S HN 0.633 nan 8.310 nan 0.000 0.460 70 H N 4.038 123.119 119.070 0.018 0.000 2.887 70 H HA 0.344 4.931 4.556 0.052 0.000 0.300 70 H C -2.144 173.195 175.328 0.017 0.000 1.038 70 H CA -1.396 54.668 56.048 0.028 0.000 1.352 70 H CB 1.622 31.396 29.762 0.019 0.000 1.473 70 H HN 0.294 nan 8.280 nan 0.000 0.503 71 P HA -0.109 nan 4.420 nan 0.000 0.217 71 P C 1.751 179.083 177.300 0.054 0.000 1.150 71 P CA 1.260 64.386 63.100 0.044 0.000 0.832 71 P CB 0.340 32.050 31.700 0.017 0.000 0.787 72 G N -0.854 107.987 108.800 0.068 0.000 2.535 72 G HA2 -0.236 3.755 3.960 0.053 0.000 0.218 72 G HA3 -0.236 3.755 3.960 0.053 0.000 0.218 72 G C 1.469 176.400 174.900 0.052 0.000 1.122 72 G CA 0.379 45.514 45.100 0.057 0.000 0.769 72 G HN 0.207 nan 8.290 nan 0.000 0.549 73 N N 1.446 120.185 118.700 0.064 0.000 2.043 73 N HA -0.051 4.721 4.740 0.053 0.000 0.193 73 N C -0.298 175.228 175.510 0.026 0.000 1.037 73 N CA 1.106 54.181 53.050 0.042 0.000 0.851 73 N CB -1.139 37.376 38.487 0.047 0.000 1.027 73 N HN 0.160 nan 8.380 nan 0.000 0.422 74 P HA -0.182 nan 4.420 nan 0.000 0.219 74 P C 0.821 178.132 177.300 0.017 0.000 1.161 74 P CA 2.661 65.774 63.100 0.021 0.000 0.909 74 P CB -0.455 31.259 31.700 0.023 0.000 0.793 75 D N -0.534 119.877 120.400 0.019 0.000 2.228 75 D HA -0.212 4.459 4.640 0.053 0.000 0.203 75 D C 1.721 178.028 176.300 0.012 0.000 0.988 75 D CA 1.558 55.567 54.000 0.015 0.000 0.864 75 D CB -0.972 39.838 40.800 0.017 0.000 0.928 75 D HN 0.330 nan 8.370 nan 0.000 0.469 76 K N -1.900 118.506 120.400 0.011 0.000 2.374 76 K HA 0.382 4.734 4.320 0.053 0.000 0.196 76 K C 1.549 178.150 176.600 0.001 0.000 1.023 76 K CA 0.561 56.851 56.287 0.004 0.000 1.103 76 K CB 0.767 33.267 32.500 0.000 0.000 0.848 76 K HN 0.406 nan 8.250 nan 0.000 0.528 77 G N 1.060 109.862 108.800 0.005 0.000 2.141 77 G HA2 -0.246 3.746 3.960 0.053 0.000 0.242 77 G HA3 -0.246 3.746 3.960 0.053 0.000 0.242 77 G C -0.137 174.765 174.900 0.003 0.000 0.982 77 G CA -0.102 45.000 45.100 0.004 0.000 0.662 77 G HN 0.139 nan 8.290 nan 0.000 0.527 78 L N 0.363 121.588 121.223 0.003 0.000 2.313 78 L HA 0.649 5.021 4.340 0.053 0.000 0.268 78 L C -2.020 174.857 176.870 0.011 0.000 1.010 78 L CA -2.725 52.115 54.840 0.001 0.000 0.814 78 L CB 1.980 44.032 42.059 -0.013 0.000 1.304 78 L HN -0.133 nan 8.230 nan 0.000 0.441 79 P HA 0.167 nan 4.420 nan 0.000 0.277 79 P C 0.093 177.411 177.300 0.031 0.000 1.240 79 P CA -0.351 62.764 63.100 0.024 0.000 0.798 79 P CB 0.678 32.394 31.700 0.027 0.000 0.979 80 T N -0.458 114.119 114.554 0.039 0.000 2.788 80 T HA 0.001 4.383 4.350 0.053 0.000 0.268 80 T C 0.722 175.457 174.700 0.059 0.000 1.044 80 T CA 1.168 63.300 62.100 0.053 0.000 1.139 80 T CB -0.132 68.762 68.868 0.043 0.000 0.867 80 T HN 0.201 nan 8.240 nan 0.000 0.454 81 V N 1.941 121.877 119.914 0.038 0.000 2.443 81 V HA 0.509 4.661 4.120 0.053 0.000 0.293 81 V C -0.666 175.437 176.094 0.016 0.000 1.021 81 V CA -0.631 61.684 62.300 0.026 0.000 0.848 81 V CB 1.414 33.244 31.823 0.011 0.000 0.998 81 V HN 0.299 nan 8.190 nan 0.000 0.424 82 M N 4.030 123.634 119.600 0.006 0.000 2.311 82 M HA 0.851 5.363 4.480 0.053 0.000 0.325 82 M C -0.315 175.980 176.300 -0.009 0.000 1.061 82 M CA -0.366 54.937 55.300 0.004 0.000 0.957 82 M CB 2.350 34.950 32.600 0.000 0.000 1.646 82 M HN 0.699 nan 8.290 nan 0.000 0.434 83 A N 4.001 126.829 122.820 0.013 0.000 2.374 83 A HA 0.877 5.229 4.320 0.053 0.000 0.305 83 A C -1.382 176.238 177.584 0.060 0.000 1.053 83 A CA -0.640 51.409 52.037 0.021 0.000 0.726 83 A CB 1.237 20.242 19.000 0.008 0.000 1.229 83 A HN 0.859 nan 8.150 nan 0.000 0.431 84 L N 1.779 123.062 121.223 0.101 0.000 2.334 84 L HA 0.745 5.117 4.340 0.053 0.000 0.272 84 L C -0.310 176.626 176.870 0.111 0.000 1.020 84 L CA -0.822 54.085 54.840 0.111 0.000 0.812 84 L CB 2.087 44.230 42.059 0.139 0.000 1.264 84 L HN 0.837 nan 8.230 nan 0.000 0.439 85 M N 3.690 123.337 119.600 0.078 0.000 2.259 85 M HA 0.536 5.048 4.480 0.053 0.000 0.304 85 M C -1.560 174.760 176.300 0.033 0.000 1.019 85 M CA -0.042 55.292 55.300 0.056 0.000 0.922 85 M CB 1.464 34.087 32.600 0.039 0.000 1.600 85 M HN 0.308 nan 8.290 nan 0.000 0.433 86 I N 5.416 125.993 120.570 0.011 0.000 2.354 86 I HA 0.422 4.624 4.170 0.053 0.000 0.292 86 I C -1.189 174.912 176.117 -0.026 0.000 0.989 86 I CA -0.988 60.300 61.300 -0.021 0.000 1.188 86 I CB 1.506 39.471 38.000 -0.059 0.000 1.342 86 I HN 0.649 nan 8.210 nan 0.000 0.457 87 L N 7.389 128.589 121.223 -0.039 0.000 2.296 87 L HA 0.524 4.896 4.340 0.053 0.000 0.286 87 L C -0.910 175.941 176.870 -0.031 0.000 1.023 87 L CA 0.120 54.934 54.840 -0.042 0.000 0.812 87 L CB 1.071 43.062 42.059 -0.114 0.000 1.223 87 L HN 0.531 nan 8.230 nan 0.000 0.421 88 N N 1.694 120.412 118.700 0.030 0.000 2.312 88 N HA 0.531 5.303 4.740 0.053 0.000 0.296 88 N C -1.390 174.151 175.510 0.052 0.000 1.193 88 N CA -0.661 52.404 53.050 0.025 0.000 0.773 88 N CB 1.933 40.406 38.487 -0.023 0.000 1.435 88 N HN 0.507 nan 8.380 nan 0.000 0.484 89 S N 0.595 116.314 115.700 0.033 0.000 2.489 89 S HA 0.354 4.856 4.470 0.053 0.000 0.277 89 S C -1.849 172.714 174.600 -0.061 0.000 1.230 89 S CA -1.413 56.764 58.200 -0.039 0.000 1.053 89 S CB 0.652 63.857 63.200 0.008 0.000 0.955 89 S HN 0.337 nan 8.310 nan 0.000 0.488 90 P HA 0.003 nan 4.420 nan 0.000 0.226 90 P C 0.882 178.123 177.300 -0.099 0.000 1.153 90 P CA 0.607 63.616 63.100 -0.153 0.000 0.777 90 P CB 0.185 31.771 31.700 -0.190 0.000 0.794 91 E N -0.774 119.386 120.200 -0.066 0.000 2.112 91 E HA -0.057 4.324 4.350 0.053 0.000 0.190 91 E C 1.597 178.178 176.600 -0.031 0.000 0.979 91 E CA 1.887 58.261 56.400 -0.044 0.000 0.814 91 E CB -0.804 28.873 29.700 -0.039 0.000 0.762 91 E HN 0.403 nan 8.360 nan 0.000 0.460 92 T N -4.378 110.168 114.554 -0.014 0.000 2.964 92 T HA 0.385 4.767 4.350 0.053 0.000 0.250 92 T C 1.585 176.295 174.700 0.015 0.000 0.982 92 T CA 0.696 62.803 62.100 0.012 0.000 0.959 92 T CB 0.902 69.799 68.868 0.049 0.000 1.141 92 T HN 0.239 nan 8.240 nan 0.000 0.494 93 G N 1.283 110.086 108.800 0.005 0.000 2.195 93 G HA2 -0.229 3.763 3.960 0.053 0.000 0.246 93 G HA3 -0.229 3.763 3.960 0.053 0.000 0.246 93 G C -0.082 174.821 174.900 0.006 0.000 0.984 93 G CA -0.087 44.998 45.100 -0.024 0.000 0.633 93 G HN 0.667 nan 8.290 nan 0.000 0.525 94 F N 4.159 124.077 119.950 -0.054 0.000 2.578 94 F HA 0.461 5.020 4.527 0.053 0.000 0.381 94 F C -1.391 174.421 175.800 0.021 0.000 1.069 94 F CA -1.414 56.580 58.000 -0.009 0.000 1.231 94 F CB 0.825 39.838 39.000 0.022 0.000 1.086 94 F HN -0.017 nan 8.300 nan 0.000 0.564 95 P HA 0.048 nan 4.420 nan 0.000 0.263 95 P C 0.732 177.908 177.300 -0.207 0.000 1.601 95 P CA 0.328 63.224 63.100 -0.340 0.000 1.161 95 P CB 0.275 31.783 31.700 -0.319 0.000 1.730 96 L N 1.661 122.932 121.223 0.080 0.000 2.043 96 L HA -0.086 4.286 4.340 0.053 0.000 0.212 96 L C 1.254 178.178 176.870 0.090 0.000 1.075 96 L CA 1.696 56.639 54.840 0.172 0.000 0.752 96 L CB -0.358 41.613 42.059 -0.147 0.000 0.891 96 L HN 0.344 nan 8.230 nan 0.000 0.432 97 A N -1.511 121.301 122.820 -0.012 0.000 2.589 97 A HA 0.656 5.007 4.320 0.053 0.000 0.296 97 A C -1.439 176.172 177.584 0.044 0.000 1.062 97 A CA -0.439 51.629 52.037 0.052 0.000 0.686 97 A CB 1.686 20.706 19.000 0.034 0.000 1.282 97 A HN -0.226 nan 8.150 nan 0.000 0.404 98 V N 3.007 122.976 119.914 0.091 0.000 2.443 98 V HA 0.704 4.856 4.120 0.053 0.000 0.293 98 V C -0.190 175.956 176.094 0.087 0.000 1.021 98 V CA -0.137 62.209 62.300 0.076 0.000 0.848 98 V CB 1.158 33.038 31.823 0.096 0.000 0.998 98 V HN 1.065 nan 8.190 nan 0.000 0.424 99 M N 1.628 121.273 119.600 0.075 0.000 2.593 99 M HA 0.733 5.245 4.480 0.053 0.000 0.290 99 M C -0.862 175.484 176.300 0.076 0.000 1.244 99 M CA -0.792 54.555 55.300 0.080 0.000 0.857 99 M CB 2.000 34.652 32.600 0.087 0.000 1.738 99 M HN 0.488 nan 8.290 nan 0.000 0.461 100 D N 1.084 121.530 120.400 0.076 0.000 2.472 100 D HA 0.373 5.045 4.640 0.053 0.000 0.237 100 D C 0.265 176.617 176.300 0.087 0.000 1.141 100 D CA 0.726 54.774 54.000 0.079 0.000 0.875 100 D CB 1.197 42.044 40.800 0.080 0.000 1.192 100 D HN 0.776 nan 8.370 nan 0.000 0.450 101 A N 2.533 125.399 122.820 0.077 0.000 2.585 101 A HA 0.147 4.499 4.320 0.053 0.000 0.266 101 A C 1.705 179.318 177.584 0.048 0.000 1.178 101 A CA -0.052 52.022 52.037 0.061 0.000 0.966 101 A CB 0.011 19.035 19.000 0.040 0.000 1.170 101 A HN 0.603 nan 8.150 nan 0.000 0.558 102 T N -0.808 113.789 114.554 0.070 0.000 2.674 102 T HA -0.207 4.174 4.350 0.053 0.000 0.265 102 T C 1.759 176.500 174.700 0.068 0.000 1.039 102 T CA 2.095 64.230 62.100 0.058 0.000 1.150 102 T CB -0.462 68.452 68.868 0.077 0.000 0.864 102 T HN 0.588 nan 8.240 nan 0.000 0.427 103 Y N 2.371 122.674 120.300 0.004 0.000 2.184 103 Y HA -0.159 4.421 4.550 0.049 0.000 0.290 103 Y C 2.840 178.722 175.900 -0.030 0.000 1.129 103 Y CA 1.841 59.951 58.100 0.018 0.000 1.144 103 Y CB -0.882 37.627 38.460 0.082 0.000 0.995 103 Y HN 0.320 nan 8.280 nan 0.000 0.513 104 T N -2.545 112.014 114.554 0.008 0.000 2.699 104 T HA -0.228 4.154 4.350 0.053 0.000 0.268 104 T C 1.768 176.343 174.700 -0.209 0.000 1.036 104 T CA 2.155 64.188 62.100 -0.113 0.000 1.147 104 T CB -1.235 67.643 68.868 0.016 0.000 0.862 104 T HN 0.432 nan 8.240 nan 0.000 0.446 105 T N 1.781 116.238 114.554 -0.161 0.000 2.622 105 T HA -0.116 4.266 4.350 0.053 0.000 0.266 105 T C 2.393 176.918 174.700 -0.291 0.000 1.047 105 T CA 1.691 63.690 62.100 -0.168 0.000 1.159 105 T CB -0.928 67.873 68.868 -0.111 0.000 0.863 105 T HN 0.454 nan 8.240 nan 0.000 0.422 106 S N 0.951 116.382 115.700 -0.449 0.000 2.374 106 S HA -0.085 4.417 4.470 0.053 0.000 0.227 106 S C 1.931 175.883 174.600 -1.080 0.000 1.037 106 S CA 0.860 58.566 58.200 -0.823 0.000 1.024 106 S CB -0.506 62.016 63.200 -1.130 0.000 0.861 106 S HN 0.252 nan 8.310 nan 0.000 0.456 107 L N 2.231 122.910 121.223 -0.906 0.000 2.056 107 L HA -0.073 4.299 4.340 0.053 0.000 0.207 107 L C 2.129 178.892 176.870 -0.177 0.000 1.078 107 L CA 1.826 56.388 54.840 -0.464 0.000 0.749 107 L CB -0.570 41.227 42.059 -0.436 0.000 0.901 107 L HN 0.303 nan 8.230 nan 0.000 0.433 108 R N -2.162 118.230 120.500 -0.180 0.000 2.236 108 R HA 0.025 4.397 4.340 0.053 0.000 0.208 108 R C 1.633 177.921 176.300 -0.020 0.000 1.036 108 R CA 1.482 57.534 56.100 -0.080 0.000 1.001 108 R CB -1.937 28.308 30.300 -0.092 0.000 0.896 108 R HN 0.237 nan 8.270 nan 0.000 0.464 109 T N -0.032 114.489 114.554 -0.055 0.000 2.812 109 T HA 0.049 4.431 4.350 0.053 0.000 0.264 109 T C 1.907 176.683 174.700 0.127 0.000 1.042 109 T CA 1.279 63.404 62.100 0.042 0.000 1.140 109 T CB -0.581 68.280 68.868 -0.012 0.000 0.870 109 T HN 0.539 nan 8.240 nan 0.000 0.445 110 G N 1.595 110.458 108.800 0.103 0.000 2.453 110 G HA2 -0.086 3.906 3.960 0.053 0.000 0.215 110 G HA3 -0.086 3.906 3.960 0.053 0.000 0.215 110 G C 1.903 176.925 174.900 0.203 0.000 1.201 110 G CA 0.983 46.217 45.100 0.224 0.000 0.784 110 G HN 0.554 nan 8.290 nan 0.000 0.545 111 A N 1.279 124.189 122.820 0.151 0.000 1.915 111 A HA 0.017 4.369 4.320 0.053 0.000 0.220 111 A C 2.835 180.512 177.584 0.155 0.000 1.198 111 A CA 2.938 55.050 52.037 0.126 0.000 0.647 111 A CB -0.996 18.046 19.000 0.069 0.000 0.825 111 A HN 1.030 nan 8.150 nan 0.000 0.456 112 A N -0.833 122.107 122.820 0.200 0.000 1.933 112 A HA 0.127 4.479 4.320 0.053 0.000 0.218 112 A C 2.441 180.173 177.584 0.246 0.000 1.175 112 A CA 1.994 54.221 52.037 0.317 0.000 0.628 112 A CB -1.400 17.899 19.000 0.498 0.000 0.814 112 A HN 0.823 nan 8.150 nan 0.000 0.444 113 G N -0.483 108.507 108.800 0.316 0.000 2.421 113 G HA2 0.008 3.999 3.960 0.053 0.000 0.216 113 G HA3 0.008 3.999 3.960 0.053 0.000 0.216 113 G C 1.564 176.586 174.900 0.204 0.000 1.171 113 G CA 1.280 46.569 45.100 0.315 0.000 0.775 113 G HN 0.706 nan 8.290 nan 0.000 0.543 114 G N 1.175 110.088 108.800 0.188 0.000 2.446 114 G HA2 -0.210 3.782 3.960 0.053 0.000 0.217 114 G HA3 -0.210 3.782 3.960 0.053 0.000 0.217 114 G C 1.663 176.621 174.900 0.097 0.000 1.168 114 G CA 1.071 46.261 45.100 0.150 0.000 0.771 114 G HN 0.289 nan 8.290 nan 0.000 0.551 115 I N 1.999 122.629 120.570 0.100 0.000 2.179 115 I HA -0.114 4.088 4.170 0.053 0.000 0.242 115 I C 3.237 179.421 176.117 0.110 0.000 1.088 115 I CA 0.983 62.366 61.300 0.139 0.000 1.357 115 I CB -1.389 36.734 38.000 0.205 0.000 1.051 115 I HN 0.264 nan 8.210 nan 0.000 0.409 116 A N 0.555 123.298 122.820 -0.128 0.000 1.930 116 A HA -0.055 4.297 4.320 0.053 0.000 0.217 116 A C 2.541 180.044 177.584 -0.135 0.000 1.175 116 A CA 1.792 53.635 52.037 -0.323 0.000 0.627 116 A CB -0.767 17.567 19.000 -1.110 0.000 0.815 116 A HN 0.402 nan 8.150 nan 0.000 0.443 117 A N -0.021 122.779 122.820 -0.033 0.000 1.930 117 A HA -0.152 4.200 4.320 0.053 0.000 0.217 117 A C 2.112 179.726 177.584 0.050 0.000 1.175 117 A CA 1.906 53.918 52.037 -0.042 0.000 0.627 117 A CB -0.465 18.709 19.000 0.290 0.000 0.815 117 A HN 0.559 nan 8.150 nan 0.000 0.443 118 K N -1.748 118.655 120.400 0.005 0.000 2.103 118 K HA -0.199 4.153 4.320 0.053 0.000 0.207 118 K C 1.426 177.875 176.600 -0.253 0.000 1.048 118 K CA 1.905 58.085 56.287 -0.179 0.000 0.930 118 K CB -0.279 32.068 32.500 -0.255 0.000 0.716 118 K HN 0.587 nan 8.250 nan 0.000 0.444 119 Y N -0.473 119.779 120.300 -0.079 0.000 2.497 119 Y HA 0.141 4.723 4.550 0.053 0.000 0.265 119 Y C 1.548 177.404 175.900 -0.072 0.000 1.111 119 Y CA 0.235 58.296 58.100 -0.065 0.000 1.288 119 Y CB 0.604 39.022 38.460 -0.069 0.000 1.082 119 Y HN -0.038 nan 8.280 nan 0.000 0.536 120 L N -1.721 119.485 121.223 -0.028 0.000 2.717 120 L HA 0.414 4.786 4.340 0.053 0.000 0.239 120 L C 1.045 177.821 176.870 -0.156 0.000 1.086 120 L CA -0.169 54.620 54.840 -0.086 0.000 0.897 120 L CB 0.071 42.081 42.059 -0.081 0.000 1.214 120 L HN -0.047 nan 8.230 nan 0.000 0.508 121 A N 0.634 123.311 122.820 -0.238 0.000 2.287 121 A HA 0.427 4.779 4.320 0.053 0.000 0.273 121 A C 0.128 177.712 177.584 0.001 0.000 1.091 121 A CA -0.347 51.623 52.037 -0.111 0.000 0.817 121 A CB 0.270 19.207 19.000 -0.104 0.000 1.069 121 A HN 0.172 nan 8.150 nan 0.000 0.492 122 R N 0.074 120.562 120.500 -0.020 0.000 2.538 122 R HA 0.214 4.586 4.340 0.053 0.000 0.282 122 R C 1.627 177.952 176.300 0.042 0.000 1.009 122 R CA 0.600 56.696 56.100 -0.007 0.000 1.063 122 R CB 0.391 30.664 30.300 -0.045 0.000 0.945 122 R HN 0.862 nan 8.270 nan 0.000 0.414 123 K N 2.729 123.182 120.400 0.087 0.000 2.147 123 K HA -0.156 4.196 4.320 0.053 0.000 0.205 123 K C 1.156 177.851 176.600 0.159 0.000 1.049 123 K CA 1.918 58.306 56.287 0.168 0.000 0.936 123 K CB -0.720 31.834 32.500 0.090 0.000 0.722 123 K HN 0.828 nan 8.250 nan 0.000 0.446 124 N N 0.644 119.377 118.700 0.055 0.000 2.421 124 N HA 0.010 4.781 4.740 0.053 0.000 0.201 124 N C -0.660 174.819 175.510 -0.052 0.000 1.198 124 N CA 0.152 53.217 53.050 0.026 0.000 0.838 124 N CB -0.268 38.223 38.487 0.007 0.000 1.011 124 N HN 0.164 nan 8.380 nan 0.000 0.463 125 S N -0.156 115.446 115.700 -0.164 0.000 2.515 125 S HA 0.370 4.871 4.470 0.053 0.000 0.285 125 S C 1.280 175.682 174.600 -0.330 0.000 1.265 125 S CA 0.282 58.230 58.200 -0.420 0.000 1.079 125 S CB 0.984 63.687 63.200 -0.829 0.000 0.877 125 S HN 0.706 nan 8.310 nan 0.000 0.493 126 S N 2.968 118.501 115.700 -0.279 0.000 2.830 126 S HA 0.370 4.872 4.470 0.053 0.000 0.249 126 S C 0.518 175.094 174.600 -0.039 0.000 1.084 126 S CA -0.020 58.152 58.200 -0.045 0.000 0.852 126 S CB 0.310 63.511 63.200 0.002 0.000 0.802 126 S HN 0.459 nan 8.310 nan 0.000 0.481 127 V N 2.971 122.742 119.914 -0.239 0.000 2.407 127 V HA 0.613 4.764 4.120 0.053 0.000 0.278 127 V C -1.327 174.554 176.094 -0.354 0.000 1.037 127 V CA -0.389 61.838 62.300 -0.122 0.000 0.900 127 V CB 0.644 32.425 31.823 -0.070 0.000 0.983 127 V HN 0.380 nan 8.190 nan 0.000 0.459 128 F N 2.361 122.352 119.950 0.070 0.000 2.493 128 F HA 0.727 5.286 4.527 0.053 0.000 0.329 128 F C 0.690 176.590 175.800 0.167 0.000 1.126 128 F CA -0.537 57.516 58.000 0.089 0.000 0.937 128 F CB 2.100 41.227 39.000 0.212 0.000 1.146 128 F HN 0.554 nan 8.300 nan 0.000 0.442 129 G N 2.455 111.344 108.800 0.148 0.000 2.379 129 G HA2 0.627 4.619 3.960 0.053 0.000 0.327 129 G HA3 0.627 4.619 3.960 0.053 0.000 0.327 129 G C -1.756 173.135 174.900 -0.015 0.000 1.145 129 G CA -0.383 44.810 45.100 0.154 0.000 0.905 129 G HN 0.348 nan 8.290 nan 0.000 0.466 130 F N 2.437 122.439 119.950 0.086 0.000 2.445 130 F HA 0.392 4.959 4.527 0.067 0.000 0.348 130 F C -0.025 175.784 175.800 0.015 0.000 1.125 130 F CA -1.200 56.799 58.000 -0.003 0.000 0.983 130 F CB 2.017 40.904 39.000 -0.189 0.000 1.198 130 F HN 0.113 nan 8.300 nan 0.000 0.436 131 I N 3.769 124.424 120.570 0.141 0.000 2.276 131 I HA 0.490 4.692 4.170 0.053 0.000 0.290 131 I C 0.476 176.691 176.117 0.163 0.000 1.109 131 I CA -0.329 61.076 61.300 0.175 0.000 1.229 131 I CB 0.078 38.127 38.000 0.082 0.000 1.452 131 I HN 0.703 nan 8.210 nan 0.000 0.497 132 G N 4.829 113.735 108.800 0.177 0.000 3.367 132 G HA2 -0.117 3.875 3.960 0.053 0.000 0.686 132 G HA3 -0.117 3.875 3.960 0.053 0.000 0.686 132 G C -0.445 174.412 174.900 -0.071 0.000 1.146 132 G CA -0.974 44.167 45.100 0.069 0.000 0.913 132 G HN 0.558 nan 8.290 nan 0.000 0.554 133 C N 3.291 122.507 119.300 -0.139 0.000 2.557 133 C HA 0.660 5.152 4.460 0.053 0.000 0.281 133 C C 1.713 176.682 174.990 -0.035 0.000 1.490 133 C CA -0.039 58.783 59.018 -0.326 0.000 1.771 133 C CB -0.658 26.874 27.740 -0.346 0.000 2.887 133 C HN 1.185 nan 8.230 nan 0.000 0.527 134 G N 0.967 109.796 108.800 0.048 0.000 2.563 134 G HA2 0.358 4.350 3.960 0.053 0.000 0.283 134 G HA3 0.358 4.350 3.960 0.053 0.000 0.283 134 G C 1.207 176.278 174.900 0.284 0.000 1.309 134 G CA 0.702 45.892 45.100 0.151 0.000 1.022 134 G HN 0.434 nan 8.290 nan 0.000 0.501 135 T N -2.442 112.256 114.554 0.240 0.000 2.737 135 T HA -0.255 4.127 4.350 0.053 0.000 0.269 135 T C 2.091 177.073 174.700 0.470 0.000 1.040 135 T CA 1.905 64.188 62.100 0.305 0.000 1.142 135 T CB -0.283 68.718 68.868 0.221 0.000 0.861 135 T HN 0.390 nan 8.240 nan 0.000 0.456 136 Q N 1.887 121.886 119.800 0.333 0.000 2.170 136 Q HA 0.152 4.524 4.340 0.053 0.000 0.203 136 Q C 2.394 178.615 176.000 0.369 0.000 0.976 136 Q CA 1.715 57.719 55.803 0.335 0.000 0.858 136 Q CB -1.029 27.809 28.738 0.168 0.000 0.907 136 Q HN 0.703 nan 8.270 nan 0.000 0.433 137 A N -0.874 122.113 122.820 0.277 0.000 1.972 137 A HA -0.179 4.173 4.320 0.053 0.000 0.219 137 A C 1.730 179.479 177.584 0.276 0.000 1.169 137 A CA 1.405 53.574 52.037 0.219 0.000 0.635 137 A CB -0.833 18.084 19.000 -0.139 0.000 0.810 137 A HN 0.516 nan 8.150 nan 0.000 0.446 138 Y N -1.376 119.048 120.300 0.207 0.000 2.114 138 Y HA -0.159 4.404 4.550 0.022 0.000 0.284 138 Y C 2.174 178.097 175.900 0.038 0.000 1.143 138 Y CA 1.876 60.002 58.100 0.043 0.000 1.135 138 Y CB -0.770 37.533 38.460 -0.261 0.000 0.980 138 Y HN 0.328 nan 8.280 nan 0.000 0.499 139 F N -0.282 119.828 119.950 0.268 0.000 2.095 139 F HA -0.281 4.279 4.527 0.055 0.000 0.298 139 F C 2.572 178.493 175.800 0.201 0.000 1.104 139 F CA 1.722 59.834 58.000 0.186 0.000 1.232 139 F CB -0.797 38.272 39.000 0.115 0.000 0.987 139 F HN -0.000 nan 8.300 nan 0.000 0.475 140 Q N 0.365 120.425 119.800 0.433 0.000 2.077 140 Q HA -0.221 4.151 4.340 0.053 0.000 0.206 140 Q C 2.123 178.345 176.000 0.371 0.000 0.989 140 Q CA 1.682 57.705 55.803 0.365 0.000 0.853 140 Q CB -0.744 28.203 28.738 0.348 0.000 0.907 140 Q HN 0.423 nan 8.270 nan 0.000 0.418 141 L N 0.348 121.846 121.223 0.458 0.000 1.976 141 L HA -0.174 4.198 4.340 0.053 0.000 0.209 141 L C 2.046 179.042 176.870 0.212 0.000 1.071 141 L CA 2.255 57.327 54.840 0.387 0.000 0.746 141 L CB -0.867 41.347 42.059 0.259 0.000 0.890 141 L HN 0.194 nan 8.230 nan 0.000 0.432 142 E N -0.317 119.995 120.200 0.186 0.000 2.118 142 E HA -0.187 4.195 4.350 0.053 0.000 0.195 142 E C 2.084 178.763 176.600 0.133 0.000 0.992 142 E CA 1.554 58.036 56.400 0.137 0.000 0.804 142 E CB -0.395 29.367 29.700 0.104 0.000 0.741 142 E HN 0.640 nan 8.360 nan 0.000 0.458 143 A N 0.071 122.995 122.820 0.173 0.000 1.872 143 A HA -0.099 4.253 4.320 0.053 0.000 0.214 143 A C 2.247 179.909 177.584 0.130 0.000 1.187 143 A CA 1.058 53.186 52.037 0.152 0.000 0.614 143 A CB -0.674 18.435 19.000 0.182 0.000 0.826 143 A HN 0.298 nan 8.150 nan 0.000 0.442 144 L N -0.160 121.165 121.223 0.170 0.000 2.079 144 L HA -0.216 4.156 4.340 0.053 0.000 0.210 144 L C 2.669 179.613 176.870 0.123 0.000 1.081 144 L CA 1.859 56.813 54.840 0.190 0.000 0.752 144 L CB -0.366 41.806 42.059 0.188 0.000 0.896 144 L HN 0.616 nan 8.230 nan 0.000 0.433 145 R N -0.935 119.601 120.500 0.060 0.000 2.313 145 R HA 0.004 4.376 4.340 0.053 0.000 0.199 145 R C 1.604 177.916 176.300 0.020 0.000 0.958 145 R CA 0.034 56.149 56.100 0.025 0.000 1.047 145 R CB -0.053 30.243 30.300 -0.007 0.000 0.955 145 R HN 0.129 nan 8.270 nan 0.000 0.481 146 R N 0.832 121.340 120.500 0.015 0.000 2.275 146 R HA 0.036 4.407 4.340 0.053 0.000 0.199 146 R C 1.621 177.871 176.300 -0.083 0.000 0.989 146 R CA 0.937 57.028 56.100 -0.015 0.000 1.016 146 R CB 0.347 30.649 30.300 0.003 0.000 0.918 146 R HN 0.375 nan 8.270 nan 0.000 0.473 147 V N -4.262 115.561 119.914 -0.152 0.000 3.502 147 V HA 0.422 4.574 4.120 0.053 0.000 0.288 147 V C -0.057 175.639 176.094 -0.665 0.000 1.461 147 V CA -0.239 61.806 62.300 -0.424 0.000 1.029 147 V CB -0.096 31.378 31.823 -0.581 0.000 0.843 147 V HN -0.151 nan 8.190 nan 0.000 0.438 148 F N -0.035 119.946 119.950 0.051 0.000 2.608 148 F HA 0.650 5.208 4.527 0.052 0.000 0.309 148 F C 0.393 176.227 175.800 0.058 0.000 1.103 148 F CA -0.434 57.625 58.000 0.098 0.000 0.954 148 F CB 0.898 40.057 39.000 0.265 0.000 1.267 148 F HN -0.049 nan 8.300 nan 0.000 0.444 149 D N 1.862 122.421 120.400 0.266 0.000 2.367 149 D HA 0.513 5.185 4.640 0.053 0.000 0.255 149 D C 0.324 176.763 176.300 0.231 0.000 1.300 149 D CA 0.060 54.165 54.000 0.175 0.000 0.959 149 D CB -0.074 40.802 40.800 0.126 0.000 1.064 149 D HN 0.819 nan 8.370 nan 0.000 0.509 150 I N 2.117 122.779 120.570 0.153 0.000 2.574 150 I HA 0.569 4.771 4.170 0.053 0.000 0.291 150 I C 1.855 178.088 176.117 0.193 0.000 1.131 150 I CA 0.175 61.563 61.300 0.148 0.000 1.352 150 I CB 0.034 37.914 38.000 -0.200 0.000 1.431 150 I HN 0.620 nan 8.210 nan 0.000 0.543 151 G N 3.678 112.636 108.800 0.263 0.000 2.414 151 G HA2 0.049 4.041 3.960 0.053 0.000 0.215 151 G HA3 0.049 4.041 3.960 0.053 0.000 0.215 151 G C 0.713 175.700 174.900 0.144 0.000 1.188 151 G CA 0.974 46.171 45.100 0.162 0.000 0.783 151 G HN 0.944 nan 8.290 nan 0.000 0.537 152 E N -0.985 119.337 120.200 0.202 0.000 2.331 152 E HA 0.497 4.879 4.350 0.053 0.000 0.275 152 E C -1.851 174.904 176.600 0.257 0.000 0.895 152 E CA -0.641 55.859 56.400 0.167 0.000 0.753 152 E CB 2.606 32.375 29.700 0.114 0.000 1.216 152 E HN -0.065 nan 8.360 nan 0.000 0.434 153 V N 3.840 123.880 119.914 0.211 0.000 2.555 153 V HA 0.425 4.577 4.120 0.053 0.000 0.302 153 V C -0.572 175.669 176.094 0.245 0.000 1.038 153 V CA -0.754 61.721 62.300 0.293 0.000 0.887 153 V CB 1.826 33.764 31.823 0.192 0.000 0.991 153 V HN 0.549 nan 8.190 nan 0.000 0.434 154 K N 3.779 124.367 120.400 0.313 0.000 2.394 154 K HA 0.773 5.125 4.320 0.053 0.000 0.260 154 K C -0.651 176.126 176.600 0.295 0.000 0.967 154 K CA -0.387 56.041 56.287 0.235 0.000 0.855 154 K CB 2.312 34.910 32.500 0.164 0.000 1.101 154 K HN 0.717 nan 8.250 nan 0.000 0.433 155 A N 3.681 126.636 122.820 0.225 0.000 2.311 155 A HA 0.386 4.738 4.320 0.053 0.000 0.306 155 A C -1.559 176.118 177.584 0.156 0.000 1.189 155 A CA -0.662 51.490 52.037 0.192 0.000 0.791 155 A CB 0.466 19.581 19.000 0.192 0.000 1.172 155 A HN 0.736 nan 8.150 nan 0.000 0.481 156 Y N 2.284 122.609 120.300 0.042 0.000 2.387 156 Y HA 0.655 5.246 4.550 0.068 0.000 0.336 156 Y C -0.562 175.338 175.900 -0.000 0.000 1.067 156 Y CA -0.608 57.504 58.100 0.020 0.000 1.114 156 Y CB 1.369 39.842 38.460 0.022 0.000 1.208 156 Y HN 0.680 nan 8.280 nan 0.000 0.458 157 D N 3.568 123.444 120.400 -0.874 0.000 2.655 157 D HA 0.125 4.797 4.640 0.053 0.000 0.229 157 D C 0.498 176.268 176.300 -0.883 0.000 1.229 157 D CA -0.237 53.363 54.000 -0.667 0.000 0.807 157 D CB 2.436 43.085 40.800 -0.251 0.000 1.514 157 D HN 0.598 nan 8.370 nan 0.000 0.444 158 V N 0.540 120.208 119.914 -0.410 0.000 2.490 158 V HA 0.086 4.238 4.120 0.053 0.000 0.250 158 V C 1.127 177.136 176.094 -0.142 0.000 1.061 158 V CA 1.785 63.974 62.300 -0.184 0.000 1.064 158 V CB -1.115 30.725 31.823 0.027 0.000 0.670 158 V HN 0.619 nan 8.190 nan 0.000 0.461 159 R N 0.336 120.762 120.500 -0.122 0.000 2.216 159 R HA 0.662 5.034 4.340 0.053 0.000 0.332 159 R C 1.385 177.628 176.300 -0.095 0.000 1.056 159 R CA 0.650 56.704 56.100 -0.076 0.000 0.901 159 R CB -0.608 29.671 30.300 -0.036 0.000 1.039 159 R HN 0.805 nan 8.270 nan 0.000 0.456 160 E N 2.458 122.612 120.200 -0.075 0.000 2.070 160 E HA -0.260 4.121 4.350 0.053 0.000 0.197 160 E C 2.507 179.088 176.600 -0.032 0.000 1.004 160 E CA 2.589 58.951 56.400 -0.063 0.000 0.805 160 E CB -0.880 28.798 29.700 -0.037 0.000 0.744 160 E HN 1.010 nan 8.360 nan 0.000 0.451 161 K N 0.277 120.669 120.400 -0.013 0.000 2.032 161 K HA 0.257 4.609 4.320 0.053 0.000 0.209 161 K C 2.729 179.346 176.600 0.029 0.000 1.048 161 K CA 2.123 58.416 56.287 0.010 0.000 0.927 161 K CB -1.208 31.300 32.500 0.013 0.000 0.712 161 K HN 0.930 nan 8.250 nan 0.000 0.441 162 A N 0.942 123.775 122.820 0.022 0.000 1.933 162 A HA 0.265 4.617 4.320 0.053 0.000 0.218 162 A C 2.788 180.412 177.584 0.067 0.000 1.175 162 A CA 2.047 54.117 52.037 0.056 0.000 0.628 162 A CB -0.876 18.146 19.000 0.037 0.000 0.814 162 A HN 0.915 nan 8.150 nan 0.000 0.444 163 A N -0.172 122.648 122.820 0.001 0.000 1.842 163 A HA -0.055 4.297 4.320 0.053 0.000 0.217 163 A C 2.449 180.086 177.584 0.087 0.000 1.206 163 A CA 3.601 55.644 52.037 0.010 0.000 0.630 163 A CB -1.326 17.640 19.000 -0.057 0.000 0.839 163 A HN 0.839 nan 8.150 nan 0.000 0.447 164 K N -1.062 119.371 120.400 0.055 0.000 2.052 164 K HA -0.279 4.073 4.320 0.053 0.000 0.215 164 K C 2.430 179.088 176.600 0.096 0.000 1.053 164 K CA 3.682 60.006 56.287 0.061 0.000 0.934 164 K CB -1.895 30.628 32.500 0.037 0.000 0.717 164 K HN 0.974 nan 8.250 nan 0.000 0.450 165 K N -0.037 120.435 120.400 0.120 0.000 2.074 165 K HA -0.077 4.275 4.320 0.053 0.000 0.209 165 K C 2.148 178.894 176.600 0.244 0.000 1.048 165 K CA 1.962 58.348 56.287 0.164 0.000 0.926 165 K CB -1.058 31.542 32.500 0.167 0.000 0.713 165 K HN 0.621 nan 8.250 nan 0.000 0.444 166 F N 0.922 120.913 119.950 0.068 0.000 2.146 166 F HA -0.107 4.437 4.527 0.028 0.000 0.298 166 F C 2.236 177.991 175.800 -0.074 0.000 1.096 166 F CA 1.479 59.414 58.000 -0.109 0.000 1.275 166 F CB -0.107 38.682 39.000 -0.353 0.000 1.008 166 F HN -0.021 nan 8.300 nan 0.000 0.480 167 V N 0.358 120.292 119.914 0.033 0.000 2.287 167 V HA -0.346 3.806 4.120 0.053 0.000 0.248 167 V C 2.932 178.985 176.094 -0.068 0.000 1.053 167 V CA 2.306 64.579 62.300 -0.045 0.000 1.027 167 V CB -1.720 30.122 31.823 0.032 0.000 0.646 167 V HN 0.578 nan 8.190 nan 0.000 0.447 168 S N -1.245 114.456 115.700 0.002 0.000 2.382 168 S HA -0.313 4.189 4.470 0.053 0.000 0.228 168 S C 1.945 176.543 174.600 -0.004 0.000 1.027 168 S CA 1.996 60.199 58.200 0.006 0.000 0.991 168 S CB -0.709 62.514 63.200 0.038 0.000 0.823 168 S HN 0.634 nan 8.310 nan 0.000 0.469 169 Y N 1.097 121.325 120.300 -0.119 0.000 2.165 169 Y HA -0.246 4.326 4.550 0.036 0.000 0.286 169 Y C 2.594 178.348 175.900 -0.242 0.000 1.155 169 Y CA 1.521 59.538 58.100 -0.138 0.000 1.164 169 Y CB -0.701 37.724 38.460 -0.059 0.000 0.978 169 Y HN 0.438 nan 8.280 nan 0.000 0.513 170 C N 0.166 119.351 119.300 -0.192 0.000 2.466 170 C HA -0.082 4.410 4.460 0.053 0.000 0.278 170 C C 3.000 177.877 174.990 -0.189 0.000 1.288 170 C CA 1.543 60.408 59.018 -0.256 0.000 1.722 170 C CB -1.491 26.045 27.740 -0.339 0.000 2.017 170 C HN 0.747 nan 8.230 nan 0.000 0.488 171 E N 0.355 120.470 120.200 -0.141 0.000 2.204 171 E HA -0.268 4.114 4.350 0.053 0.000 0.195 171 E C 1.486 178.018 176.600 -0.114 0.000 0.990 171 E CA 1.625 57.965 56.400 -0.100 0.000 0.821 171 E CB -0.742 28.920 29.700 -0.064 0.000 0.750 171 E HN 0.687 nan 8.360 nan 0.000 0.477 172 D N -0.693 119.614 120.400 -0.156 0.000 2.264 172 D HA -0.042 4.630 4.640 0.053 0.000 0.208 172 D C 1.659 177.847 176.300 -0.186 0.000 0.966 172 D CA 0.732 54.630 54.000 -0.170 0.000 0.864 172 D CB -0.005 40.666 40.800 -0.215 0.000 0.933 172 D HN 0.392 nan 8.370 nan 0.000 0.499 173 R N -1.782 118.592 120.500 -0.210 0.000 2.509 173 R HA 0.324 4.696 4.340 0.053 0.000 0.300 173 R C 1.221 177.452 176.300 -0.116 0.000 0.985 173 R CA 0.462 56.452 56.100 -0.182 0.000 1.092 173 R CB 0.949 31.105 30.300 -0.239 0.000 1.237 173 R HN 0.116 nan 8.270 nan 0.000 0.546 174 G N 0.669 109.412 108.800 -0.096 0.000 2.225 174 G HA2 -0.341 3.651 3.960 0.053 0.000 0.254 174 G HA3 -0.341 3.651 3.960 0.053 0.000 0.254 174 G C 0.488 175.359 174.900 -0.048 0.000 0.988 174 G CA 0.166 45.230 45.100 -0.061 0.000 0.625 174 G HN 0.362 nan 8.290 nan 0.000 0.527 175 I N 1.064 121.594 120.570 -0.065 0.000 2.581 175 I HA 0.781 4.983 4.170 0.053 0.000 0.285 175 I C 1.122 177.218 176.117 -0.035 0.000 1.129 175 I CA 0.711 61.984 61.300 -0.045 0.000 1.397 175 I CB -0.435 37.522 38.000 -0.072 0.000 1.399 175 I HN 1.655 nan 8.210 nan 0.000 0.537 176 S N 4.491 120.190 115.700 -0.002 0.000 2.510 176 S HA 0.768 5.270 4.470 0.053 0.000 0.279 176 S C 0.433 175.045 174.600 0.020 0.000 1.284 176 S CA 0.253 58.457 58.200 0.006 0.000 1.059 176 S CB 0.076 63.289 63.200 0.020 0.000 0.901 176 S HN 2.531 nan 8.310 nan 0.000 0.491 177 A N 2.254 125.080 122.820 0.009 0.000 2.566 177 A HA 0.979 5.331 4.320 0.053 0.000 0.292 177 A C -0.233 177.371 177.584 0.034 0.000 1.112 177 A CA -0.130 51.922 52.037 0.025 0.000 0.707 177 A CB 1.222 20.207 19.000 -0.024 0.000 1.302 177 A HN 1.914 nan 8.150 nan 0.000 0.409 178 S N -0.542 115.194 115.700 0.059 0.000 2.543 178 S HA 0.559 5.061 4.470 0.053 0.000 0.273 178 S C -0.867 173.776 174.600 0.072 0.000 1.152 178 S CA -0.673 57.559 58.200 0.054 0.000 0.910 178 S CB 0.680 63.908 63.200 0.047 0.000 1.105 178 S HN 1.167 nan 8.310 nan 0.000 0.465 179 V N 3.551 123.499 119.914 0.057 0.000 2.655 179 V HA 0.337 4.489 4.120 0.053 0.000 0.300 179 V C 0.003 176.131 176.094 0.056 0.000 1.044 179 V CA 0.310 62.644 62.300 0.057 0.000 1.095 179 V CB 0.502 32.343 31.823 0.031 0.000 0.952 179 V HN 0.865 nan 8.190 nan 0.000 0.485 180 Q N 4.240 124.086 119.800 0.078 0.000 2.456 180 Q HA 0.518 4.890 4.340 0.053 0.000 0.284 180 Q C -2.747 173.329 176.000 0.126 0.000 1.061 180 Q CA -1.873 53.973 55.803 0.071 0.000 0.799 180 Q CB 2.309 31.083 28.738 0.060 0.000 1.445 180 Q HN 0.403 nan 8.270 nan 0.000 0.411 181 P HA 0.204 nan 4.420 nan 0.000 0.276 181 P C -0.030 177.274 177.300 0.007 0.000 1.261 181 P CA -0.080 63.111 63.100 0.151 0.000 0.800 181 P CB 0.508 32.216 31.700 0.013 0.000 1.066 182 A N 0.507 123.200 122.820 -0.211 0.000 1.972 182 A HA -0.162 4.190 4.320 0.053 0.000 0.219 182 A C 2.234 179.399 177.584 -0.698 0.000 1.169 182 A CA 2.254 53.974 52.037 -0.528 0.000 0.635 182 A CB -1.868 16.619 19.000 -0.855 0.000 0.810 182 A HN 0.598 nan 8.150 nan 0.000 0.446 183 E N 0.299 119.871 120.200 -1.048 0.000 2.035 183 E HA -0.325 4.057 4.350 0.053 0.000 0.204 183 E C 1.842 177.945 176.600 -0.828 0.000 1.025 183 E CA 2.152 57.593 56.400 -1.598 0.000 0.835 183 E CB -0.865 28.210 29.700 -1.042 0.000 0.764 183 E HN 0.779 nan 8.360 nan 0.000 0.457 184 E N 0.144 120.080 120.200 -0.440 0.000 2.150 184 E HA 0.115 4.497 4.350 0.053 0.000 0.193 184 E C 2.102 178.626 176.600 -0.127 0.000 0.985 184 E CA 1.553 57.818 56.400 -0.225 0.000 0.814 184 E CB -0.403 29.214 29.700 -0.138 0.000 0.752 184 E HN 0.498 nan 8.360 nan 0.000 0.466 185 A N 0.085 122.843 122.820 -0.104 0.000 1.908 185 A HA -0.169 4.183 4.320 0.053 0.000 0.218 185 A C 2.388 179.975 177.584 0.005 0.000 1.181 185 A CA 1.864 53.902 52.037 0.001 0.000 0.627 185 A CB -0.772 18.269 19.000 0.068 0.000 0.818 185 A HN 0.295 nan 8.150 nan 0.000 0.445 186 S N -0.625 115.066 115.700 -0.016 0.000 2.469 186 S HA 0.045 4.547 4.470 0.053 0.000 0.238 186 S C 1.388 176.015 174.600 0.046 0.000 0.998 186 S CA 0.931 59.173 58.200 0.069 0.000 0.957 186 S CB -0.578 62.783 63.200 0.269 0.000 0.764 186 S HN 0.798 nan 8.310 nan 0.000 0.514 187 R N 0.956 121.455 120.500 -0.001 0.000 2.272 187 R HA 0.556 4.928 4.340 0.053 0.000 0.334 187 R C 0.090 176.376 176.300 -0.023 0.000 1.117 187 R CA -0.008 56.087 56.100 -0.008 0.000 0.966 187 R CB -1.408 28.874 30.300 -0.030 0.000 1.049 187 R HN 0.598 nan 8.270 nan 0.000 0.477 188 C N -1.489 117.786 119.300 -0.041 0.000 3.260 188 C HA 0.591 5.083 4.460 0.053 0.000 0.366 188 C C -0.182 174.727 174.990 -0.135 0.000 1.537 188 C CA -0.147 58.819 59.018 -0.087 0.000 1.160 188 C CB 1.175 28.865 27.740 -0.083 0.000 1.760 188 C HN 0.582 nan 8.230 nan 0.000 0.432 189 D N 0.174 120.426 120.400 -0.246 0.000 2.324 189 D HA 0.267 4.939 4.640 0.053 0.000 0.212 189 D C 0.247 176.374 176.300 -0.289 0.000 0.984 189 D CA 0.806 54.635 54.000 -0.285 0.000 0.885 189 D CB 0.285 40.837 40.800 -0.413 0.000 0.996 189 D HN 0.461 nan 8.370 nan 0.000 0.505 190 V N 1.529 121.209 119.914 -0.391 0.000 2.569 190 V HA 0.316 4.468 4.120 0.053 0.000 0.301 190 V C -1.309 174.703 176.094 -0.137 0.000 1.044 190 V CA -0.922 61.249 62.300 -0.215 0.000 0.874 190 V CB 2.656 34.340 31.823 -0.233 0.000 1.002 190 V HN -0.046 nan 8.190 nan 0.000 0.424 191 L N 6.757 127.920 121.223 -0.100 0.000 2.322 191 L HA 0.770 5.142 4.340 0.053 0.000 0.281 191 L C -0.624 176.157 176.870 -0.149 0.000 1.014 191 L CA -0.132 54.637 54.840 -0.118 0.000 0.815 191 L CB 1.955 43.965 42.059 -0.082 0.000 1.247 191 L HN 0.433 nan 8.230 nan 0.000 0.421 192 V N 3.447 123.212 119.914 -0.249 0.000 2.349 192 V HA 0.436 4.588 4.120 0.053 0.000 0.284 192 V C 0.079 176.105 176.094 -0.113 0.000 1.014 192 V CA -0.439 61.725 62.300 -0.227 0.000 0.826 192 V CB 1.227 32.777 31.823 -0.456 0.000 1.009 192 V HN 0.858 nan 8.190 nan 0.000 0.431 193 T N 0.370 114.895 114.554 -0.048 0.000 2.767 193 T HA 0.485 4.866 4.350 0.053 0.000 0.288 193 T C 0.670 175.378 174.700 0.012 0.000 0.963 193 T CA 0.206 62.301 62.100 -0.008 0.000 1.019 193 T CB 1.407 70.264 68.868 -0.018 0.000 0.923 193 T HN 0.770 nan 8.240 nan 0.000 0.468 194 T N -1.290 113.287 114.554 0.038 0.000 3.087 194 T HA 0.228 4.610 4.350 0.053 0.000 0.283 194 T C 0.869 175.595 174.700 0.044 0.000 0.956 194 T CA 0.065 62.194 62.100 0.048 0.000 0.894 194 T CB -0.445 68.470 68.868 0.078 0.000 1.160 194 T HN 0.886 nan 8.240 nan 0.000 0.532 195 T N 1.726 116.307 114.554 0.046 0.000 2.900 195 T HA 0.383 4.765 4.350 0.053 0.000 0.307 195 T C -2.466 172.250 174.700 0.026 0.000 1.065 195 T CA -1.188 60.941 62.100 0.049 0.000 1.105 195 T CB 0.716 69.627 68.868 0.070 0.000 0.979 195 T HN -0.014 nan 8.240 nan 0.000 0.544 196 P HA 0.309 nan 4.420 nan 0.000 0.211 196 P C -0.032 177.270 177.300 0.004 0.000 1.856 196 P CA -0.534 62.570 63.100 0.007 0.000 0.962 196 P CB -0.017 31.687 31.700 0.008 0.000 1.785 197 S N 0.791 116.495 115.700 0.007 0.000 2.573 197 S HA 0.120 4.622 4.470 0.053 0.000 0.277 197 S C 1.304 175.895 174.600 -0.016 0.000 1.346 197 S CA -0.143 58.059 58.200 0.003 0.000 1.034 197 S CB 0.518 63.721 63.200 0.005 0.000 0.879 197 S HN 0.237 nan 8.310 nan 0.000 0.528 198 R N 1.306 121.796 120.500 -0.017 0.000 2.394 198 R HA 0.250 4.622 4.340 0.053 0.000 0.220 198 R C 0.333 176.613 176.300 -0.033 0.000 0.887 198 R CA 0.329 56.411 56.100 -0.029 0.000 1.034 198 R CB -0.041 30.243 30.300 -0.027 0.000 1.179 198 R HN 0.553 nan 8.270 nan 0.000 0.561 199 K N 2.099 122.483 120.400 -0.028 0.000 2.118 199 K HA 0.414 4.765 4.320 0.053 0.000 0.254 199 K C -2.656 173.915 176.600 -0.048 0.000 0.961 199 K CA -2.267 53.998 56.287 -0.037 0.000 0.876 199 K CB 0.295 32.778 32.500 -0.028 0.000 1.077 199 K HN 0.021 nan 8.250 nan 0.000 0.440 200 P HA 0.086 nan 4.420 nan 0.000 0.258 200 P C 0.878 178.117 177.300 -0.102 0.000 1.187 200 P CA 0.557 63.600 63.100 -0.096 0.000 0.767 200 P CB 0.089 31.711 31.700 -0.130 0.000 0.770 201 V N 5.107 124.975 119.914 -0.077 0.000 2.591 201 V HA -0.094 4.058 4.120 0.053 0.000 0.249 201 V C 1.169 177.211 176.094 -0.086 0.000 1.053 201 V CA 1.622 63.889 62.300 -0.055 0.000 1.068 201 V CB -0.003 31.809 31.823 -0.018 0.000 0.689 201 V HN 0.222 nan 8.190 nan 0.000 0.462 202 V N 1.217 121.038 119.914 -0.155 0.000 2.427 202 V HA 0.656 4.808 4.120 0.053 0.000 0.286 202 V C 0.426 176.155 176.094 -0.609 0.000 1.034 202 V CA -0.408 61.741 62.300 -0.253 0.000 0.893 202 V CB 0.792 32.568 31.823 -0.078 0.000 0.982 202 V HN 0.609 nan 8.190 nan 0.000 0.452 203 K N 2.192 121.790 120.400 -1.337 0.000 2.110 203 K HA 0.782 5.134 4.320 0.053 0.000 0.263 203 K C 1.177 177.358 176.600 -0.698 0.000 0.975 203 K CA 0.056 55.643 56.287 -1.167 0.000 0.895 203 K CB 1.191 32.712 32.500 -1.633 0.000 1.060 203 K HN 1.005 nan 8.250 nan 0.000 0.448 204 A N 1.112 123.686 122.820 -0.410 0.000 1.908 204 A HA 0.018 4.370 4.320 0.053 0.000 0.218 204 A C 2.317 179.819 177.584 -0.137 0.000 1.181 204 A CA 2.487 54.394 52.037 -0.216 0.000 0.627 204 A CB -0.824 18.082 19.000 -0.157 0.000 0.818 204 A HN 1.228 nan 8.150 nan 0.000 0.445 205 E N -1.619 118.494 120.200 -0.145 0.000 2.418 205 E HA -0.137 4.245 4.350 0.053 0.000 0.197 205 E C 1.537 178.233 176.600 0.160 0.000 1.026 205 E CA 1.029 57.430 56.400 0.000 0.000 0.862 205 E CB -0.846 28.866 29.700 0.021 0.000 0.799 205 E HN 0.850 nan 8.360 nan 0.000 0.518 206 W N -0.028 121.247 121.300 -0.042 0.000 2.476 206 W HA 0.192 4.884 4.660 0.053 0.000 0.281 206 W C 0.667 177.159 176.519 -0.046 0.000 1.230 206 W CA -0.171 57.148 57.345 -0.044 0.000 1.287 206 W CB -0.726 28.701 29.460 -0.055 0.000 1.108 206 W HN 0.018 nan 8.180 nan 0.000 0.567 207 V N 2.152 122.163 119.914 0.161 0.000 2.427 207 V HA 0.063 4.215 4.120 0.053 0.000 0.268 207 V C 0.366 176.483 176.094 0.039 0.000 1.046 207 V CA -0.616 61.726 62.300 0.071 0.000 0.970 207 V CB 0.358 32.191 31.823 0.017 0.000 1.001 207 V HN -0.108 nan 8.190 nan 0.000 0.476 208 E N 2.541 122.755 120.200 0.025 0.000 2.322 208 E HA 0.507 4.889 4.350 0.053 0.000 0.257 208 E C 0.531 177.128 176.600 -0.005 0.000 1.155 208 E CA -0.148 56.257 56.400 0.009 0.000 0.936 208 E CB 0.603 30.304 29.700 0.002 0.000 1.130 208 E HN 0.838 nan 8.360 nan 0.000 0.465 209 E N -0.083 120.112 120.200 -0.008 0.000 2.417 209 E HA 0.315 4.697 4.350 0.053 0.000 0.261 209 E C 0.876 177.465 176.600 -0.017 0.000 1.000 209 E CA 0.302 56.696 56.400 -0.011 0.000 0.919 209 E CB -0.163 29.530 29.700 -0.010 0.000 0.955 209 E HN 0.811 nan 8.360 nan 0.000 0.455 210 G N 2.546 111.338 108.800 -0.014 0.000 2.175 210 G HA2 -0.219 3.773 3.960 0.053 0.000 0.244 210 G HA3 -0.219 3.773 3.960 0.053 0.000 0.244 210 G C 0.734 175.624 174.900 -0.018 0.000 0.982 210 G CA 0.352 45.443 45.100 -0.016 0.000 0.641 210 G HN 1.125 nan 8.290 nan 0.000 0.527 211 T N 0.575 115.118 114.554 -0.017 0.000 2.919 211 T HA 0.469 4.851 4.350 0.053 0.000 0.302 211 T C 0.019 174.735 174.700 0.027 0.000 1.031 211 T CA 0.582 62.668 62.100 -0.023 0.000 1.127 211 T CB 1.423 70.272 68.868 -0.032 0.000 0.952 211 T HN 0.556 nan 8.240 nan 0.000 0.540 212 H N 1.656 120.688 119.070 -0.063 0.000 2.492 212 H HA 0.631 5.219 4.556 0.053 0.000 0.345 212 H C -0.988 174.335 175.328 -0.007 0.000 1.136 212 H CA -1.006 55.031 56.048 -0.018 0.000 1.202 212 H CB 0.605 30.366 29.762 -0.002 0.000 1.524 212 H HN 0.499 nan 8.280 nan 0.000 0.506 213 I N 4.274 124.376 120.570 -0.780 0.000 2.418 213 I HA 0.200 4.402 4.170 0.053 0.000 0.287 213 I C -0.616 175.202 176.117 -0.497 0.000 1.008 213 I CA -0.944 60.069 61.300 -0.478 0.000 1.104 213 I CB 1.535 39.398 38.000 -0.228 0.000 1.264 213 I HN 0.583 nan 8.210 nan 0.000 0.438 214 N N 5.483 124.063 118.700 -0.201 0.000 2.558 214 N HA 0.354 5.126 4.740 0.053 0.000 0.233 214 N C -0.164 175.339 175.510 -0.012 0.000 1.038 214 N CA -0.225 52.859 53.050 0.056 0.000 0.934 214 N CB 1.613 40.243 38.487 0.238 0.000 1.175 214 N HN 0.658 nan 8.380 nan 0.000 0.512 215 A N 3.417 126.195 122.820 -0.069 0.000 2.666 215 A HA 0.222 4.574 4.320 0.053 0.000 0.312 215 A C 0.978 178.496 177.584 -0.110 0.000 1.471 215 A CA -0.282 51.700 52.037 -0.092 0.000 1.134 215 A CB -0.419 18.515 19.000 -0.110 0.000 1.129 215 A HN 0.532 nan 8.150 nan 0.000 0.539 216 I N 2.182 122.721 120.570 -0.051 0.000 3.081 216 I HA 0.029 4.231 4.170 0.053 0.000 0.274 216 I C 2.412 178.509 176.117 -0.033 0.000 1.178 216 I CA 1.265 62.542 61.300 -0.038 0.000 1.460 216 I CB -1.800 36.221 38.000 0.035 0.000 1.137 216 I HN 0.556 nan 8.210 nan 0.000 0.443 217 G N 1.790 110.578 108.800 -0.020 0.000 2.631 217 G HA2 -0.262 3.730 3.960 0.053 0.000 0.219 217 G HA3 -0.262 3.730 3.960 0.053 0.000 0.219 217 G C 0.988 175.872 174.900 -0.027 0.000 1.214 217 G CA 0.901 45.994 45.100 -0.012 0.000 0.785 217 G HN 0.520 nan 8.290 nan 0.000 0.596 218 A N 1.300 124.093 122.820 -0.045 0.000 2.537 218 A HA 0.376 4.727 4.320 0.053 0.000 0.260 218 A C 0.702 178.253 177.584 -0.054 0.000 1.082 218 A CA 0.909 52.914 52.037 -0.054 0.000 0.765 218 A CB 0.060 19.020 19.000 -0.067 0.000 1.019 218 A HN 0.546 nan 8.150 nan 0.000 0.507 219 D N 1.423 121.794 120.400 -0.049 0.000 2.599 219 D HA 0.433 5.105 4.640 0.053 0.000 0.249 219 D C 0.199 176.466 176.300 -0.056 0.000 1.313 219 D CA 0.454 54.431 54.000 -0.039 0.000 0.815 219 D CB -0.075 40.712 40.800 -0.021 0.000 1.077 219 D HN 0.893 nan 8.370 nan 0.000 0.492 220 G N -0.181 108.559 108.800 -0.099 0.000 2.338 220 G HA2 0.405 4.397 3.960 0.053 0.000 0.295 220 G HA3 0.405 4.397 3.960 0.053 0.000 0.295 220 G C -3.313 171.459 174.900 -0.213 0.000 1.461 220 G CA -1.077 43.922 45.100 -0.168 0.000 0.817 220 G HN -0.148 nan 8.290 nan 0.000 0.556 221 P HA 0.332 nan 4.420 nan 0.000 0.264 221 P C 1.125 178.335 177.300 -0.149 0.000 1.193 221 P CA 2.004 64.948 63.100 -0.260 0.000 0.763 221 P CB 1.039 32.565 31.700 -0.290 0.000 0.810 222 G N 2.056 110.788 108.800 -0.114 0.000 2.268 222 G HA2 -0.221 3.770 3.960 0.053 0.000 0.240 222 G HA3 -0.221 3.770 3.960 0.053 0.000 0.240 222 G C 0.135 174.992 174.900 -0.072 0.000 1.010 222 G CA -0.266 44.785 45.100 -0.082 0.000 0.618 222 G HN 0.499 nan 8.290 nan 0.000 0.516 223 K N 1.606 121.959 120.400 -0.078 0.000 2.382 223 K HA 0.424 4.776 4.320 0.053 0.000 0.275 223 K C 0.705 177.267 176.600 -0.063 0.000 1.009 223 K CA 0.846 57.095 56.287 -0.064 0.000 0.970 223 K CB 0.899 33.361 32.500 -0.064 0.000 0.934 223 K HN 0.957 nan 8.250 nan 0.000 0.479 224 Q N -0.386 119.381 119.800 -0.055 0.000 2.647 224 Q HA 0.312 4.684 4.340 0.053 0.000 0.283 224 Q C -0.643 175.325 176.000 -0.053 0.000 0.943 224 Q CA -0.737 55.031 55.803 -0.058 0.000 0.813 224 Q CB 1.272 29.973 28.738 -0.063 0.000 1.477 224 Q HN 0.491 nan 8.270 nan 0.000 0.393 225 E N 0.228 120.392 120.200 -0.060 0.000 2.505 225 E HA 0.317 4.699 4.350 0.053 0.000 0.212 225 E C -0.328 176.224 176.600 -0.079 0.000 0.825 225 E CA -0.009 56.358 56.400 -0.056 0.000 1.333 225 E CB 1.077 30.751 29.700 -0.043 0.000 1.319 225 E HN 0.438 nan 8.360 nan 0.000 0.658 226 L N 2.106 123.277 121.223 -0.087 0.000 2.322 226 L HA 0.297 4.669 4.340 0.053 0.000 0.279 226 L C -0.008 176.789 176.870 -0.121 0.000 1.036 226 L CA -0.959 53.817 54.840 -0.106 0.000 0.807 226 L CB 0.972 42.976 42.059 -0.092 0.000 1.226 226 L HN 0.001 nan 8.230 nan 0.000 0.433 227 D N 2.043 122.348 120.400 -0.159 0.000 2.451 227 D HA -0.007 4.665 4.640 0.053 0.000 0.254 227 D C 1.089 177.319 176.300 -0.118 0.000 1.204 227 D CA 0.256 54.160 54.000 -0.161 0.000 0.896 227 D CB 1.680 42.348 40.800 -0.220 0.000 1.136 227 D HN 0.506 nan 8.370 nan 0.000 0.499 228 V N 3.444 123.300 119.914 -0.097 0.000 2.764 228 V HA -0.305 3.847 4.120 0.053 0.000 0.261 228 V C 2.131 178.183 176.094 -0.070 0.000 1.108 228 V CA 2.998 65.253 62.300 -0.075 0.000 1.129 228 V CB -1.198 30.586 31.823 -0.064 0.000 0.701 228 V HN 0.723 nan 8.190 nan 0.000 0.495 229 E N -0.114 120.037 120.200 -0.082 0.000 2.435 229 E HA 0.088 4.470 4.350 0.053 0.000 0.195 229 E C 1.873 178.432 176.600 -0.070 0.000 1.029 229 E CA 0.944 57.300 56.400 -0.073 0.000 0.865 229 E CB -0.465 29.189 29.700 -0.077 0.000 0.833 229 E HN 0.852 nan 8.360 nan 0.000 0.510 230 I N -0.083 120.440 120.570 -0.080 0.000 2.277 230 I HA -0.112 4.090 4.170 0.053 0.000 0.243 230 I C 2.604 178.689 176.117 -0.053 0.000 1.094 230 I CA 0.777 62.035 61.300 -0.069 0.000 1.393 230 I CB -0.146 37.806 38.000 -0.080 0.000 1.078 230 I HN 0.201 nan 8.210 nan 0.000 0.417 231 L N 1.300 122.491 121.223 -0.054 0.000 2.043 231 L HA -0.292 4.080 4.340 0.053 0.000 0.212 231 L C 3.110 179.961 176.870 -0.032 0.000 1.075 231 L CA 2.058 56.873 54.840 -0.040 0.000 0.752 231 L CB -1.006 41.027 42.059 -0.043 0.000 0.891 231 L HN 0.287 nan 8.230 nan 0.000 0.432 232 K N 0.634 121.012 120.400 -0.036 0.000 2.209 232 K HA -0.096 4.256 4.320 0.053 0.000 0.204 232 K C 1.918 178.502 176.600 -0.026 0.000 1.048 232 K CA 1.848 58.117 56.287 -0.029 0.000 0.940 232 K CB -1.009 31.471 32.500 -0.033 0.000 0.729 232 K HN 0.458 nan 8.250 nan 0.000 0.451 233 K N 0.067 120.449 120.400 -0.030 0.000 2.699 233 K HA 0.755 5.107 4.320 0.053 0.000 0.210 233 K C 0.247 176.832 176.600 -0.026 0.000 1.076 233 K CA 0.292 56.563 56.287 -0.027 0.000 1.109 233 K CB -0.233 32.249 32.500 -0.030 0.000 0.862 233 K HN 0.916 nan 8.250 nan 0.000 0.470 234 A N 0.228 123.034 122.820 -0.023 0.000 2.515 234 A HA 0.706 5.058 4.320 0.053 0.000 0.296 234 A C -0.834 176.741 177.584 -0.015 0.000 1.094 234 A CA -0.757 51.269 52.037 -0.019 0.000 0.718 234 A CB 1.205 20.195 19.000 -0.018 0.000 1.307 234 A HN 0.253 nan 8.150 nan 0.000 0.408 235 K N 2.142 122.531 120.400 -0.018 0.000 2.262 235 K HA 0.422 4.774 4.320 0.053 0.000 0.288 235 K C -1.053 175.581 176.600 0.058 0.000 1.090 235 K CA 0.026 56.297 56.287 -0.027 0.000 0.918 235 K CB -0.354 32.090 32.500 -0.095 0.000 1.139 235 K HN 0.546 nan 8.250 nan 0.000 0.462 236 I N 4.547 125.168 120.570 0.085 0.000 2.342 236 I HA 0.202 4.404 4.170 0.053 0.000 0.291 236 I C -0.486 175.716 176.117 0.142 0.000 1.010 236 I CA -0.950 60.406 61.300 0.093 0.000 1.308 236 I CB 1.616 39.646 38.000 0.050 0.000 1.400 236 I HN 0.212 nan 8.210 nan 0.000 0.488 237 V N 6.836 126.843 119.914 0.156 0.000 2.588 237 V HA 0.474 4.626 4.120 0.053 0.000 0.304 237 V C -0.227 175.973 176.094 0.178 0.000 1.042 237 V CA -0.686 61.717 62.300 0.172 0.000 0.877 237 V CB 2.393 34.344 31.823 0.214 0.000 0.996 237 V HN 0.534 nan 8.190 nan 0.000 0.425 238 V N 0.607 120.583 119.914 0.104 0.000 2.715 238 V HA 0.608 4.760 4.120 0.053 0.000 0.310 238 V C 0.754 176.887 176.094 0.064 0.000 1.054 238 V CA -0.426 61.898 62.300 0.040 0.000 0.928 238 V CB 1.737 33.561 31.823 0.001 0.000 1.007 238 V HN 0.708 nan 8.190 nan 0.000 0.437 239 D N 1.270 121.677 120.400 0.011 0.000 2.127 239 D HA -0.155 4.516 4.640 0.053 0.000 0.190 239 D C 0.507 176.851 176.300 0.073 0.000 1.000 239 D CA 2.680 56.714 54.000 0.057 0.000 0.839 239 D CB 0.232 41.039 40.800 0.012 0.000 0.955 239 D HN 0.987 nan 8.370 nan 0.000 0.446 240 D N -1.753 118.687 120.400 0.067 0.000 2.795 240 D HA -0.048 4.624 4.640 0.053 0.000 0.206 240 D C 0.537 176.875 176.300 0.063 0.000 1.278 240 D CA -0.501 53.562 54.000 0.105 0.000 0.839 240 D CB 0.904 41.792 40.800 0.147 0.000 1.700 240 D HN 0.020 nan 8.370 nan 0.000 0.549 241 L N 4.182 125.436 121.223 0.052 0.000 1.970 241 L HA -0.121 4.251 4.340 0.053 0.000 0.212 241 L C 2.096 178.990 176.870 0.039 0.000 1.071 241 L CA 2.014 56.873 54.840 0.031 0.000 0.751 241 L CB -0.525 41.544 42.059 0.018 0.000 0.889 241 L HN 0.491 nan 8.230 nan 0.000 0.432 242 E N -0.155 120.074 120.200 0.049 0.000 2.048 242 E HA -0.311 4.071 4.350 0.053 0.000 0.202 242 E C 2.180 178.825 176.600 0.076 0.000 1.021 242 E CA 2.030 58.462 56.400 0.052 0.000 0.825 242 E CB -0.508 29.221 29.700 0.048 0.000 0.756 242 E HN 0.678 nan 8.360 nan 0.000 0.454 243 Q N -0.250 119.602 119.800 0.085 0.000 2.167 243 Q HA -0.043 4.329 4.340 0.053 0.000 0.202 243 Q C 2.090 178.139 176.000 0.081 0.000 0.970 243 Q CA 1.166 57.034 55.803 0.109 0.000 0.855 243 Q CB -0.101 28.694 28.738 0.096 0.000 0.911 243 Q HN 0.253 nan 8.270 nan 0.000 0.438 244 A N 1.677 124.521 122.820 0.040 0.000 1.873 244 A HA -0.205 4.147 4.320 0.053 0.000 0.215 244 A C 2.350 179.943 177.584 0.014 0.000 1.186 244 A CA 2.090 54.128 52.037 0.002 0.000 0.616 244 A CB -0.893 18.096 19.000 -0.018 0.000 0.823 244 A HN 0.345 nan 8.150 nan 0.000 0.442 245 K N -0.650 119.773 120.400 0.038 0.000 2.147 245 K HA -0.194 4.158 4.320 0.053 0.000 0.205 245 K C 1.987 178.631 176.600 0.073 0.000 1.049 245 K CA 2.180 58.491 56.287 0.041 0.000 0.936 245 K CB -0.979 31.545 32.500 0.041 0.000 0.722 245 K HN 0.818 nan 8.250 nan 0.000 0.446 246 H N -1.065 117.995 119.070 -0.016 0.000 2.329 246 H HA 0.184 4.772 4.556 0.054 0.000 0.306 246 H C 2.179 177.489 175.328 -0.030 0.000 1.062 246 H CA 2.319 58.353 56.048 -0.023 0.000 1.364 246 H CB 0.120 29.873 29.762 -0.014 0.000 1.409 246 H HN 0.373 nan 8.280 nan 0.000 0.519 247 G N -0.991 107.760 108.800 -0.082 0.000 2.692 247 G HA2 0.203 4.195 3.960 0.053 0.000 0.201 247 G HA3 0.203 4.195 3.960 0.053 0.000 0.201 247 G C 1.010 175.855 174.900 -0.092 0.000 1.063 247 G CA 0.303 45.309 45.100 -0.157 0.000 0.790 247 G HN 0.653 nan 8.290 nan 0.000 0.599 248 G N 0.332 109.097 108.800 -0.058 0.000 2.570 248 G HA2 0.291 4.283 3.960 0.053 0.000 0.276 248 G HA3 0.291 4.283 3.960 0.053 0.000 0.276 248 G C 0.775 175.628 174.900 -0.078 0.000 1.346 248 G CA 0.307 45.363 45.100 -0.073 0.000 1.034 248 G HN 0.111 nan 8.290 nan 0.000 0.512 249 E N -0.872 119.274 120.200 -0.089 0.000 2.265 249 E HA -0.151 4.231 4.350 0.053 0.000 0.196 249 E C 2.386 178.945 176.600 -0.067 0.000 0.996 249 E CA 1.326 57.677 56.400 -0.081 0.000 0.832 249 E CB -0.255 29.390 29.700 -0.091 0.000 0.756 249 E HN 0.534 nan 8.360 nan 0.000 0.491 250 I N -1.460 119.075 120.570 -0.059 0.000 2.876 250 I HA -0.010 4.191 4.170 0.053 0.000 0.264 250 I C 1.825 177.918 176.117 -0.040 0.000 1.204 250 I CA 1.091 62.364 61.300 -0.044 0.000 1.485 250 I CB -0.671 37.310 38.000 -0.031 0.000 1.103 250 I HN 0.025 nan 8.210 nan 0.000 0.446 251 N N 2.113 120.785 118.700 -0.046 0.000 2.132 251 N HA -0.208 4.564 4.740 0.053 0.000 0.191 251 N C 1.489 176.971 175.510 -0.047 0.000 1.015 251 N CA 2.192 55.215 53.050 -0.046 0.000 0.864 251 N CB -0.572 37.871 38.487 -0.074 0.000 1.006 251 N HN 0.282 nan 8.380 nan 0.000 0.430 252 V N 0.187 120.069 119.914 -0.053 0.000 2.407 252 V HA 0.013 4.164 4.120 0.053 0.000 0.245 252 V C 2.677 178.747 176.094 -0.041 0.000 1.041 252 V CA 1.569 63.839 62.300 -0.050 0.000 1.040 252 V CB -1.132 30.658 31.823 -0.055 0.000 0.671 252 V HN 0.596 nan 8.190 nan 0.000 0.455 253 A N -0.069 122.726 122.820 -0.041 0.000 1.972 253 A HA -0.144 4.208 4.320 0.053 0.000 0.219 253 A C 2.361 179.929 177.584 -0.027 0.000 1.169 253 A CA 2.014 54.029 52.037 -0.036 0.000 0.635 253 A CB -0.576 18.401 19.000 -0.038 0.000 0.810 253 A HN 0.340 nan 8.150 nan 0.000 0.446 254 V N -0.016 119.884 119.914 -0.024 0.000 2.307 254 V HA -0.161 3.991 4.120 0.053 0.000 0.245 254 V C 3.271 179.357 176.094 -0.014 0.000 1.045 254 V CA 2.355 64.646 62.300 -0.015 0.000 1.024 254 V CB -1.195 30.623 31.823 -0.009 0.000 0.651 254 V HN 0.705 nan 8.190 nan 0.000 0.449 255 S N 0.586 116.275 115.700 -0.018 0.000 2.356 255 S HA -0.229 4.273 4.470 0.053 0.000 0.223 255 S C 2.146 176.735 174.600 -0.019 0.000 1.032 255 S CA 2.318 60.508 58.200 -0.017 0.000 1.005 255 S CB -0.569 62.617 63.200 -0.023 0.000 0.867 255 S HN 0.554 nan 8.310 nan 0.000 0.449 256 K N 0.550 120.936 120.400 -0.024 0.000 2.504 256 K HA 0.416 4.767 4.320 0.053 0.000 0.195 256 K C 1.560 178.148 176.600 -0.021 0.000 1.036 256 K CA 1.002 57.275 56.287 -0.024 0.000 0.984 256 K CB -1.583 30.899 32.500 -0.029 0.000 0.788 256 K HN 1.852 nan 8.250 nan 0.000 0.488 257 G N -0.356 108.433 108.800 -0.019 0.000 2.298 257 G HA2 -0.174 3.818 3.960 0.053 0.000 0.287 257 G HA3 -0.174 3.818 3.960 0.053 0.000 0.287 257 G C 0.795 175.685 174.900 -0.018 0.000 1.075 257 G CA 0.306 45.396 45.100 -0.016 0.000 0.960 257 G HN 0.646 nan 8.290 nan 0.000 0.502 258 V N -0.188 119.714 119.914 -0.021 0.000 2.788 258 V HA 0.350 4.502 4.120 0.053 0.000 0.241 258 V C 1.524 177.605 176.094 -0.020 0.000 1.083 258 V CA 1.760 64.046 62.300 -0.023 0.000 1.103 258 V CB -0.099 31.706 31.823 -0.029 0.000 0.800 258 V HN 0.782 nan 8.190 nan 0.000 0.476 259 I N -2.006 118.552 120.570 -0.019 0.000 2.957 259 I HA 0.934 5.136 4.170 0.053 0.000 0.310 259 I C 0.064 176.176 176.117 -0.010 0.000 1.063 259 I CA -0.658 60.634 61.300 -0.013 0.000 1.033 259 I CB 1.965 39.957 38.000 -0.013 0.000 1.230 259 I HN 0.044 nan 8.210 nan 0.000 0.447 260 G N 1.501 110.298 108.800 -0.005 0.000 3.140 260 G HA2 0.473 4.465 3.960 0.053 0.000 0.271 260 G HA3 0.473 4.465 3.960 0.053 0.000 0.271 260 G C 0.396 175.297 174.900 0.001 0.000 1.370 260 G CA -0.543 44.555 45.100 -0.003 0.000 1.014 260 G HN 0.499 nan 8.290 nan 0.000 0.541 261 V N 1.294 121.209 119.914 0.002 0.000 2.282 261 V HA -0.200 3.952 4.120 0.053 0.000 0.249 261 V C 2.977 179.074 176.094 0.006 0.000 1.057 261 V CA 2.675 64.977 62.300 0.003 0.000 1.032 261 V CB -0.506 31.318 31.823 0.001 0.000 0.645 261 V HN 0.884 nan 8.190 nan 0.000 0.447 262 E N -0.043 120.161 120.200 0.005 0.000 2.333 262 E HA -0.286 4.096 4.350 0.053 0.000 0.200 262 E C 1.346 177.957 176.600 0.019 0.000 1.010 262 E CA 1.841 58.247 56.400 0.010 0.000 0.841 262 E CB -0.512 29.192 29.700 0.007 0.000 0.757 262 E HN 0.668 nan 8.360 nan 0.000 0.508 263 D N 0.863 121.274 120.400 0.018 0.000 2.305 263 D HA 0.039 4.710 4.640 0.053 0.000 0.206 263 D C 0.343 176.669 176.300 0.042 0.000 0.974 263 D CA 0.161 54.175 54.000 0.024 0.000 0.871 263 D CB 0.564 41.371 40.800 0.011 0.000 0.947 263 D HN 0.026 nan 8.370 nan 0.000 0.516 264 V N 2.150 122.087 119.914 0.037 0.000 2.529 264 V HA -0.095 4.057 4.120 0.053 0.000 0.292 264 V C 1.507 177.649 176.094 0.081 0.000 1.028 264 V CA 0.289 62.619 62.300 0.051 0.000 1.074 264 V CB 1.149 32.986 31.823 0.023 0.000 0.958 264 V HN 0.171 nan 8.190 nan 0.000 0.481 265 H N 4.373 123.448 119.070 0.008 0.000 2.307 265 H HA 0.355 4.943 4.556 0.053 0.000 0.303 265 H C 0.584 175.913 175.328 0.003 0.000 1.073 265 H CA 1.452 57.505 56.048 0.008 0.000 1.338 265 H CB 0.338 30.110 29.762 0.017 0.000 1.389 265 H HN 0.803 nan 8.280 nan 0.000 0.503 266 A N -0.982 121.747 122.820 -0.151 0.000 2.601 266 A HA 0.475 4.827 4.320 0.053 0.000 0.291 266 A C -0.476 177.057 177.584 -0.084 0.000 1.075 266 A CA -0.309 51.597 52.037 -0.218 0.000 0.671 266 A CB 0.183 18.964 19.000 -0.364 0.000 1.277 266 A HN 0.447 nan 8.150 nan 0.000 0.417 267 T N -0.519 113.980 114.554 -0.093 0.000 2.913 267 T HA 0.404 4.786 4.350 0.053 0.000 0.297 267 T C 1.215 175.839 174.700 -0.127 0.000 1.029 267 T CA 0.136 62.191 62.100 -0.076 0.000 1.104 267 T CB 0.587 69.417 68.868 -0.065 0.000 0.964 267 T HN 1.117 nan 8.240 nan 0.000 0.532 268 I N 3.116 123.580 120.570 -0.176 0.000 2.194 268 I HA -0.022 4.180 4.170 0.053 0.000 0.246 268 I C 2.449 178.362 176.117 -0.340 0.000 1.093 268 I CA 2.087 63.195 61.300 -0.321 0.000 1.355 268 I CB -1.227 36.432 38.000 -0.569 0.000 1.046 268 I HN 0.970 nan 8.210 nan 0.000 0.413 269 G N -0.463 108.160 108.800 -0.294 0.000 2.513 269 G HA2 -0.326 3.666 3.960 0.053 0.000 0.219 269 G HA3 -0.326 3.666 3.960 0.053 0.000 0.219 269 G C 1.591 176.425 174.900 -0.111 0.000 1.160 269 G CA 1.101 46.145 45.100 -0.093 0.000 0.767 269 G HN 0.534 nan 8.290 nan 0.000 0.571 270 E N -0.369 119.757 120.200 -0.123 0.000 2.110 270 E HA -0.079 4.303 4.350 0.053 0.000 0.193 270 E C 2.761 179.283 176.600 -0.131 0.000 0.988 270 E CA 0.946 57.276 56.400 -0.117 0.000 0.804 270 E CB -0.087 29.537 29.700 -0.127 0.000 0.745 270 E HN 0.334 nan 8.360 nan 0.000 0.458 271 V N 1.239 121.052 119.914 -0.169 0.000 2.307 271 V HA -0.244 3.908 4.120 0.053 0.000 0.245 271 V C 2.211 178.147 176.094 -0.263 0.000 1.045 271 V CA 1.445 63.645 62.300 -0.165 0.000 1.024 271 V CB -0.368 31.368 31.823 -0.145 0.000 0.651 271 V HN 0.268 nan 8.190 nan 0.000 0.449 272 I N 0.849 121.151 120.570 -0.447 0.000 2.151 272 I HA -0.272 3.930 4.170 0.053 0.000 0.243 272 I C 2.426 178.442 176.117 -0.168 0.000 1.080 272 I CA 1.814 62.801 61.300 -0.522 0.000 1.339 272 I CB -0.499 37.256 38.000 -0.409 0.000 1.039 272 I HN 0.303 nan 8.210 nan 0.000 0.409 273 A N 0.221 122.977 122.820 -0.105 0.000 2.238 273 A HA 0.266 4.618 4.320 0.053 0.000 0.208 273 A C 1.843 179.412 177.584 -0.026 0.000 1.177 273 A CA 0.766 52.778 52.037 -0.041 0.000 0.804 273 A CB -0.710 18.270 19.000 -0.033 0.000 0.823 273 A HN 0.620 nan 8.150 nan 0.000 0.482 274 G N -1.132 107.649 108.800 -0.032 0.000 2.160 274 G HA2 -0.266 3.726 3.960 0.053 0.000 0.251 274 G HA3 -0.266 3.726 3.960 0.053 0.000 0.251 274 G C 0.632 175.522 174.900 -0.017 0.000 1.008 274 G CA 0.563 45.659 45.100 -0.007 0.000 0.724 274 G HN 0.470 nan 8.290 nan 0.000 0.514 275 L N -1.553 119.647 121.223 -0.039 0.000 2.418 275 L HA 0.367 4.739 4.340 0.053 0.000 0.218 275 L C 1.415 178.251 176.870 -0.056 0.000 1.125 275 L CA 1.030 55.842 54.840 -0.046 0.000 0.835 275 L CB 0.136 42.159 42.059 -0.060 0.000 0.953 275 L HN 0.218 nan 8.230 nan 0.000 0.454 276 K N -1.319 119.043 120.400 -0.065 0.000 2.533 276 K HA 0.328 4.680 4.320 0.053 0.000 0.272 276 K C -1.418 175.182 176.600 0.000 0.000 0.985 276 K CA -0.760 55.478 56.287 -0.082 0.000 0.876 276 K CB 1.921 34.281 32.500 -0.233 0.000 1.452 276 K HN -0.254 nan 8.250 nan 0.000 0.439 277 D N -0.076 120.390 120.400 0.109 0.000 2.313 277 D HA 0.306 4.978 4.640 0.053 0.000 0.247 277 D C 0.575 177.026 176.300 0.251 0.000 1.094 277 D CA -0.116 53.990 54.000 0.177 0.000 0.925 277 D CB 1.317 42.218 40.800 0.169 0.000 1.188 277 D HN 0.532 nan 8.370 nan 0.000 0.430 278 G N 0.337 109.232 108.800 0.159 0.000 3.086 278 G HA2 0.066 4.058 3.960 0.053 0.000 0.159 278 G HA3 0.066 4.058 3.960 0.053 0.000 0.159 278 G C -0.105 174.858 174.900 0.106 0.000 1.654 278 G CA -0.422 44.769 45.100 0.151 0.000 1.078 278 G HN 0.456 nan 8.290 nan 0.000 0.558 279 R N 0.105 120.650 120.500 0.076 0.000 2.543 279 R HA 0.210 4.582 4.340 0.053 0.000 0.277 279 R C 0.623 176.937 176.300 0.023 0.000 1.074 279 R CA 0.005 56.127 56.100 0.037 0.000 1.076 279 R CB 0.597 30.918 30.300 0.034 0.000 0.993 279 R HN 0.454 nan 8.270 nan 0.000 0.459 280 E N 1.558 121.757 120.200 -0.001 0.000 2.343 280 E HA 0.051 4.433 4.350 0.053 0.000 0.223 280 E C 0.139 176.739 176.600 -0.001 0.000 0.977 280 E CA 0.487 56.886 56.400 -0.002 0.000 1.027 280 E CB -0.577 29.112 29.700 -0.019 0.000 1.769 280 E HN 0.714 nan 8.360 nan 0.000 0.531 281 S N 1.579 117.274 115.700 -0.009 0.000 2.617 281 S HA 0.144 4.645 4.470 0.053 0.000 0.269 281 S C 0.689 175.287 174.600 -0.004 0.000 1.292 281 S CA -0.649 57.547 58.200 -0.006 0.000 1.010 281 S CB 1.159 64.353 63.200 -0.011 0.000 0.944 281 S HN -0.011 nan 8.310 nan 0.000 0.536 282 D N 1.510 121.908 120.400 -0.004 0.000 2.092 282 D HA -0.158 4.514 4.640 0.053 0.000 0.193 282 D C 2.186 178.481 176.300 -0.008 0.000 0.994 282 D CA 1.756 55.752 54.000 -0.006 0.000 0.828 282 D CB -0.315 40.480 40.800 -0.007 0.000 0.963 282 D HN 0.887 nan 8.370 nan 0.000 0.450 283 E N 1.835 122.029 120.200 -0.009 0.000 2.118 283 E HA -0.198 4.183 4.350 0.053 0.000 0.195 283 E C 0.700 177.294 176.600 -0.010 0.000 0.992 283 E CA 0.569 56.963 56.400 -0.010 0.000 0.804 283 E CB -0.873 28.821 29.700 -0.010 0.000 0.741 283 E HN 0.563 nan 8.360 nan 0.000 0.458 284 E N 1.315 121.508 120.200 -0.011 0.000 2.415 284 E HA 0.305 4.687 4.350 0.053 0.000 0.262 284 E C 0.164 176.763 176.600 -0.001 0.000 1.038 284 E CA 0.155 56.548 56.400 -0.012 0.000 0.921 284 E CB 0.650 30.336 29.700 -0.023 0.000 0.950 284 E HN 0.245 nan 8.360 nan 0.000 0.438 285 I N 1.691 122.260 120.570 -0.003 0.000 2.359 285 I HA 0.421 4.623 4.170 0.053 0.000 0.294 285 I C 0.492 176.622 176.117 0.021 0.000 0.987 285 I CA -0.430 60.873 61.300 0.006 0.000 1.225 285 I CB 1.214 39.207 38.000 -0.012 0.000 1.366 285 I HN 0.738 nan 8.210 nan 0.000 0.466 286 T N 2.914 117.507 114.554 0.065 0.000 2.885 286 T HA 0.850 5.231 4.350 0.053 0.000 0.285 286 T C -0.631 174.103 174.700 0.057 0.000 1.019 286 T CA -0.374 61.799 62.100 0.123 0.000 1.010 286 T CB 1.441 70.471 68.868 0.270 0.000 1.022 286 T HN 0.687 nan 8.240 nan 0.000 0.466 287 I N 2.779 123.388 120.570 0.064 0.000 2.447 287 I HA 0.401 4.602 4.170 0.053 0.000 0.287 287 I C -1.075 175.133 176.117 0.152 0.000 1.023 287 I CA -0.968 60.330 61.300 -0.003 0.000 1.083 287 I CB 1.804 39.787 38.000 -0.029 0.000 1.245 287 I HN 0.659 nan 8.210 nan 0.000 0.434 288 F N 6.367 126.316 119.950 -0.001 0.000 2.404 288 F HA 0.364 4.922 4.527 0.052 0.000 0.358 288 F C 0.063 175.871 175.800 0.013 0.000 1.120 288 F CA -0.722 57.318 58.000 0.068 0.000 1.144 288 F CB 0.549 39.654 39.000 0.174 0.000 1.133 288 F HN 0.356 nan 8.300 nan 0.000 0.495 289 D N 4.559 124.730 120.400 -0.381 0.000 2.411 289 D HA 0.111 4.783 4.640 0.053 0.000 0.225 289 D C -0.640 175.201 176.300 -0.766 0.000 1.156 289 D CA 0.250 53.978 54.000 -0.453 0.000 0.874 289 D CB 0.918 41.596 40.800 -0.204 0.000 1.034 289 D HN 0.443 nan 8.370 nan 0.000 0.502 290 S N 2.060 117.279 115.700 -0.801 0.000 2.525 290 S HA 0.438 4.940 4.470 0.053 0.000 0.278 290 S C 1.098 175.563 174.600 -0.225 0.000 1.234 290 S CA -0.223 57.608 58.200 -0.615 0.000 1.058 290 S CB 0.873 63.812 63.200 -0.434 0.000 0.983 290 S HN 0.570 nan 8.310 nan 0.000 0.495 291 T N 0.828 115.321 114.554 -0.102 0.000 2.992 291 T HA 0.495 4.877 4.350 0.053 0.000 0.255 291 T C 0.811 175.525 174.700 0.023 0.000 0.938 291 T CA 0.560 62.644 62.100 -0.026 0.000 0.895 291 T CB -0.262 68.605 68.868 -0.002 0.000 1.221 291 T HN 1.719 nan 8.240 nan 0.000 0.512 292 G N 1.434 110.273 108.800 0.066 0.000 3.322 292 G HA2 0.073 4.065 3.960 0.053 0.000 0.686 292 G HA3 0.073 4.065 3.960 0.053 0.000 0.686 292 G C -1.033 173.903 174.900 0.061 0.000 1.015 292 G CA -0.612 44.529 45.100 0.069 0.000 0.826 292 G HN 0.607 nan 8.290 nan 0.000 0.538 293 L N 2.020 123.279 121.223 0.060 0.000 2.362 293 L HA 0.660 5.032 4.340 0.053 0.000 0.271 293 L C 1.625 178.463 176.870 -0.053 0.000 1.002 293 L CA -0.596 54.250 54.840 0.010 0.000 0.818 293 L CB 1.803 43.892 42.059 0.051 0.000 1.298 293 L HN 0.931 nan 8.230 nan 0.000 0.420 294 A N 3.244 126.018 122.820 -0.078 0.000 2.019 294 A HA -0.149 4.203 4.320 0.053 0.000 0.219 294 A C 1.927 179.455 177.584 -0.093 0.000 1.164 294 A CA 1.652 53.646 52.037 -0.072 0.000 0.644 294 A CB -0.640 18.324 19.000 -0.059 0.000 0.805 294 A HN 0.836 nan 8.150 nan 0.000 0.449 295 I N -2.483 117.999 120.570 -0.148 0.000 2.286 295 I HA -0.320 3.882 4.170 0.053 0.000 0.248 295 I C 2.210 178.236 176.117 -0.151 0.000 1.115 295 I CA 1.979 63.186 61.300 -0.156 0.000 1.392 295 I CB -0.803 37.060 38.000 -0.229 0.000 1.065 295 I HN 0.304 nan 8.210 nan 0.000 0.418 296 Q N 1.396 121.091 119.800 -0.175 0.000 2.061 296 Q HA -0.206 4.166 4.340 0.053 0.000 0.204 296 Q C 1.951 177.878 176.000 -0.122 0.000 0.984 296 Q CA 2.131 57.818 55.803 -0.193 0.000 0.846 296 Q CB -0.242 28.392 28.738 -0.173 0.000 0.902 296 Q HN 0.625 nan 8.270 nan 0.000 0.421 297 D N -0.120 120.228 120.400 -0.088 0.000 2.097 297 D HA -0.117 4.555 4.640 0.053 0.000 0.197 297 D C 2.063 178.331 176.300 -0.054 0.000 0.984 297 D CA 1.035 54.998 54.000 -0.061 0.000 0.826 297 D CB -0.103 40.672 40.800 -0.042 0.000 0.973 297 D HN 0.062 nan 8.370 nan 0.000 0.460 298 V N 1.895 121.779 119.914 -0.051 0.000 2.295 298 V HA -0.252 3.900 4.120 0.053 0.000 0.246 298 V C 2.642 178.697 176.094 -0.065 0.000 1.049 298 V CA 1.802 64.079 62.300 -0.039 0.000 1.024 298 V CB -0.831 30.991 31.823 -0.001 0.000 0.648 298 V HN 0.164 nan 8.190 nan 0.000 0.447 299 A N 0.599 123.378 122.820 -0.070 0.000 1.892 299 A HA -0.219 4.133 4.320 0.053 0.000 0.218 299 A C 2.404 179.941 177.584 -0.078 0.000 1.188 299 A CA 2.801 54.793 52.037 -0.075 0.000 0.631 299 A CB -0.899 18.043 19.000 -0.097 0.000 0.822 299 A HN 0.694 nan 8.150 nan 0.000 0.447 300 V N -2.663 117.208 119.914 -0.071 0.000 2.548 300 V HA 0.064 4.216 4.120 0.053 0.000 0.249 300 V C 2.542 178.615 176.094 -0.036 0.000 1.055 300 V CA 1.580 63.853 62.300 -0.045 0.000 1.065 300 V CB -1.504 30.298 31.823 -0.035 0.000 0.681 300 V HN 0.557 nan 8.190 nan 0.000 0.462 301 A N 0.833 123.624 122.820 -0.049 0.000 1.908 301 A HA -0.255 4.097 4.320 0.053 0.000 0.218 301 A C 2.401 179.930 177.584 -0.091 0.000 1.181 301 A CA 2.441 54.452 52.037 -0.043 0.000 0.627 301 A CB -0.727 18.241 19.000 -0.052 0.000 0.818 301 A HN 0.627 nan 8.150 nan 0.000 0.445 302 K N -0.078 120.187 120.400 -0.225 0.000 2.032 302 K HA -0.145 4.207 4.320 0.053 0.000 0.209 302 K C 1.873 178.393 176.600 -0.134 0.000 1.048 302 K CA 1.945 57.988 56.287 -0.405 0.000 0.927 302 K CB -0.393 31.817 32.500 -0.483 0.000 0.712 302 K HN 0.279 nan 8.250 nan 0.000 0.441 303 V N 1.053 120.928 119.914 -0.066 0.000 2.261 303 V HA -0.252 3.900 4.120 0.053 0.000 0.246 303 V C 2.529 178.633 176.094 0.016 0.000 1.047 303 V CA 1.730 64.024 62.300 -0.011 0.000 1.015 303 V CB -0.428 31.396 31.823 0.001 0.000 0.642 303 V HN 0.148 nan 8.190 nan 0.000 0.446 304 V N -0.606 119.330 119.914 0.037 0.000 2.231 304 V HA -0.348 3.803 4.120 0.053 0.000 0.248 304 V C 2.264 178.404 176.094 0.077 0.000 1.054 304 V CA 2.825 65.164 62.300 0.065 0.000 1.015 304 V CB -0.866 31.010 31.823 0.089 0.000 0.638 304 V HN 0.673 nan 8.190 nan 0.000 0.444 305 Y N 1.268 121.548 120.300 -0.032 0.000 2.097 305 Y HA -0.272 4.309 4.550 0.053 0.000 0.282 305 Y C 2.540 178.448 175.900 0.014 0.000 1.152 305 Y CA 2.285 60.380 58.100 -0.009 0.000 1.136 305 Y CB -0.390 38.049 38.460 -0.034 0.000 0.975 305 Y HN 0.383 nan 8.280 nan 0.000 0.498 306 E N -0.323 119.790 120.200 -0.145 0.000 2.150 306 E HA -0.191 4.191 4.350 0.053 0.000 0.193 306 E C 1.788 178.293 176.600 -0.158 0.000 0.985 306 E CA 1.033 57.309 56.400 -0.207 0.000 0.814 306 E CB -0.150 29.545 29.700 -0.009 0.000 0.752 306 E HN 0.533 nan 8.360 nan 0.000 0.466 307 N N 1.023 119.671 118.700 -0.085 0.000 2.106 307 N HA -0.116 4.656 4.740 0.053 0.000 0.188 307 N C 1.719 177.186 175.510 -0.073 0.000 1.029 307 N CA 1.298 54.316 53.050 -0.054 0.000 0.848 307 N CB -0.516 37.963 38.487 -0.013 0.000 1.007 307 N HN 0.126 nan 8.380 nan 0.000 0.423 308 A N 1.353 124.123 122.820 -0.084 0.000 1.948 308 A HA -0.133 4.219 4.320 0.053 0.000 0.220 308 A C 2.283 179.799 177.584 -0.113 0.000 1.177 308 A CA 1.140 53.133 52.037 -0.073 0.000 0.636 308 A CB -0.831 18.151 19.000 -0.031 0.000 0.815 308 A HN 0.241 nan 8.150 nan 0.000 0.449 309 L N -1.039 120.052 121.223 -0.221 0.000 2.027 309 L HA -0.153 4.219 4.340 0.053 0.000 0.206 309 L C 2.907 179.715 176.870 -0.103 0.000 1.074 309 L CA 1.466 56.190 54.840 -0.193 0.000 0.745 309 L CB -0.711 41.165 42.059 -0.305 0.000 0.898 309 L HN 0.366 nan 8.230 nan 0.000 0.433 310 S N 0.058 115.703 115.700 -0.091 0.000 2.359 310 S HA -0.214 4.288 4.470 0.053 0.000 0.222 310 S C 1.724 176.301 174.600 -0.037 0.000 1.038 310 S CA 1.584 59.754 58.200 -0.051 0.000 1.051 310 S CB -0.125 63.052 63.200 -0.039 0.000 0.944 310 S HN 0.350 nan 8.310 nan 0.000 0.433 311 K N 1.188 121.566 120.400 -0.036 0.000 2.458 311 K HA 0.189 4.541 4.320 0.053 0.000 0.194 311 K C 0.623 177.210 176.600 -0.021 0.000 1.024 311 K CA 0.530 56.803 56.287 -0.023 0.000 1.108 311 K CB -0.658 31.832 32.500 -0.017 0.000 0.846 311 K HN 0.557 nan 8.250 nan 0.000 0.518 312 N N 0.531 119.215 118.700 -0.027 0.000 2.696 312 N HA -0.141 4.631 4.740 0.053 0.000 0.256 312 N C -0.453 175.050 175.510 -0.011 0.000 1.031 312 N CA 0.896 53.934 53.050 -0.019 0.000 0.730 312 N CB -2.215 36.264 38.487 -0.014 0.000 0.894 312 N HN 0.007 nan 8.380 nan 0.000 0.544 313 V N -0.688 119.220 119.914 -0.010 0.000 2.628 313 V HA 1.034 5.186 4.120 0.053 0.000 0.306 313 V C 1.126 177.229 176.094 0.015 0.000 1.045 313 V CA 0.240 62.541 62.300 0.001 0.000 0.905 313 V CB 1.338 33.161 31.823 -0.000 0.000 0.997 313 V HN 2.241 nan 8.190 nan 0.000 0.436 314 G N 2.356 111.166 108.800 0.017 0.000 2.479 314 G HA2 0.439 4.430 3.960 0.053 0.000 0.686 314 G HA3 0.439 4.430 3.960 0.053 0.000 0.686 314 G C -0.403 174.510 174.900 0.020 0.000 1.295 314 G CA -0.239 44.879 45.100 0.029 0.000 0.922 314 G HN 1.317 nan 8.290 nan 0.000 0.582 315 S N -0.309 115.402 115.700 0.019 0.000 2.585 315 S HA 0.824 5.326 4.470 0.053 0.000 0.277 315 S C 0.121 174.724 174.600 0.005 0.000 1.241 315 S CA -0.089 58.112 58.200 0.002 0.000 1.041 315 S CB 1.001 64.194 63.200 -0.013 0.000 0.987 315 S HN 0.752 nan 8.310 nan 0.000 0.512 316 K N 2.175 122.569 120.400 -0.009 0.000 2.240 316 K HA 0.591 4.943 4.320 0.053 0.000 0.271 316 K C -1.009 175.545 176.600 -0.075 0.000 1.018 316 K CA -0.257 56.025 56.287 -0.009 0.000 0.874 316 K CB 0.977 33.483 32.500 0.010 0.000 1.098 316 K HN 0.495 nan 8.250 nan 0.000 0.458 317 I N 2.861 123.349 120.570 -0.137 0.000 2.433 317 I HA 0.299 4.501 4.170 0.053 0.000 0.292 317 I C 0.065 175.973 176.117 -0.348 0.000 1.001 317 I CA -0.825 60.276 61.300 -0.332 0.000 1.119 317 I CB 1.406 39.046 38.000 -0.600 0.000 1.289 317 I HN 0.512 nan 8.210 nan 0.000 0.438 318 K N 5.416 125.630 120.400 -0.311 0.000 2.257 318 K HA 0.323 4.674 4.320 0.053 0.000 0.270 318 K C 0.207 176.603 176.600 -0.341 0.000 1.098 318 K CA -0.324 55.850 56.287 -0.188 0.000 0.943 318 K CB -0.425 32.038 32.500 -0.062 0.000 1.316 318 K HN 0.430 nan 8.250 nan 0.000 0.447 319 F N 0.740 120.427 119.950 -0.439 0.000 2.325 319 F HA 0.211 4.770 4.527 0.053 0.000 0.299 319 F C 0.282 175.517 175.800 -0.940 0.000 1.090 319 F CA 0.770 58.215 58.000 -0.925 0.000 1.392 319 F CB -0.083 37.940 39.000 -1.627 0.000 1.053 319 F HN 0.544 nan 8.300 nan 0.000 0.521 320 F N -1.768 118.307 119.950 0.209 0.000 2.654 320 F HA 0.763 5.322 4.527 0.053 0.000 0.334 320 F C 0.523 176.385 175.800 0.104 0.000 1.078 320 F CA -1.393 56.695 58.000 0.146 0.000 0.986 320 F CB 0.080 39.169 39.000 0.149 0.000 1.362 320 F HN -0.366 nan 8.300 nan 0.000 0.498 321 R N 0.000 120.675 120.500 0.291 0.000 2.786 321 R HA 0.000 4.372 4.340 0.053 0.000 0.208 321 R CA 0.000 56.199 56.100 0.164 0.000 0.921 321 R CB 0.000 30.370 30.300 0.117 0.000 0.687 321 R HN 0.000 nan 8.270 nan 0.000 0.535