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 3mmw_1_A DATA FIRST_RESID 3 DATA SEQUENCE VDPFERNKIL GRGINIGNAL EAPNEGDWGV VIKDEFFDII KEAGFSHVRI DATA SEQUENCE PIRWSTHAYA FPPYKIMDRF FKRVDEVING ALKRGLAVVI NIHHYEELMN DATA SEQUENCE DPEEHKERFL ALWKQIADRY KDYPETLFFE ILNEPHGNLT PEKWNELLEE DATA SEQUENCE ALKVIRSIDK KHTIIIGTAE WGGISALEKL SVPKWEKNSI VTIHYYNPFE DATA SEQUENCE FTHQGAEWVE GSEKWLGRKW GSPDDQKHLI EEFNFIEEWS KKNKRPIYIG DATA SEQUENCE EFGAYRKADL ESRIKWTSFV VREMEKRRWS WAYWEFCSGF GVYDTLRKTW DATA SEQUENCE NKDLLEALI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.098 176.094 0.007 0.000 1.182 3 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 3 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 4 D N 7.891 128.307 120.400 0.026 0.000 2.396 4 D HA 0.520 5.155 4.640 -0.009 0.000 0.225 4 D C -1.433 174.912 176.300 0.075 0.000 1.121 4 D CA -2.040 52.006 54.000 0.076 0.000 0.853 4 D CB 2.339 43.198 40.800 0.098 0.000 1.043 4 D HN 0.445 nan 8.370 nan 0.000 0.500 5 P HA -0.121 nan 4.420 nan 0.000 0.220 5 P C 1.385 178.633 177.300 -0.087 0.000 1.148 5 P CA 0.745 63.816 63.100 -0.049 0.000 0.803 5 P CB 0.102 31.717 31.700 -0.143 0.000 0.782 6 F N 0.620 120.595 119.950 0.041 0.000 2.206 6 F HA -0.062 4.460 4.527 -0.009 0.000 0.298 6 F C 2.573 178.401 175.800 0.047 0.000 1.090 6 F CA 1.070 59.100 58.000 0.049 0.000 1.323 6 F CB -0.610 38.416 39.000 0.043 0.000 1.028 6 F HN -0.136 nan 8.300 nan 0.000 0.492 7 E N 0.188 120.513 120.200 0.208 0.000 2.106 7 E HA -0.111 4.233 4.350 -0.009 0.000 0.192 7 E C 2.369 179.030 176.600 0.102 0.000 0.984 7 E CA 0.649 57.125 56.400 0.127 0.000 0.806 7 E CB -0.156 29.596 29.700 0.087 0.000 0.750 7 E HN 0.263 nan 8.360 nan 0.000 0.458 8 R N 0.682 121.241 120.500 0.098 0.000 2.092 8 R HA -0.079 4.255 4.340 -0.009 0.000 0.231 8 R C 1.965 178.372 176.300 0.179 0.000 1.119 8 R CA 0.841 57.032 56.100 0.152 0.000 0.970 8 R CB -0.670 29.708 30.300 0.129 0.000 0.864 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 N N 1.290 120.032 118.700 0.071 0.000 2.244 9 N HA -0.144 4.591 4.740 -0.009 0.000 0.183 9 N C 1.620 177.130 175.510 -0.001 0.000 1.016 9 N CA 1.204 54.238 53.050 -0.026 0.000 0.866 9 N CB 0.006 38.475 38.487 -0.029 0.000 0.980 9 N HN 0.177 nan 8.380 nan 0.000 0.430 10 K N 0.324 120.763 120.400 0.066 0.000 2.057 10 K HA -0.041 4.274 4.320 -0.009 0.000 0.206 10 K C 1.912 178.532 176.600 0.034 0.000 1.050 10 K CA 0.978 57.302 56.287 0.062 0.000 0.935 10 K CB -0.173 32.376 32.500 0.081 0.000 0.715 10 K HN 0.186 nan 8.250 nan 0.000 0.439 11 I N 1.359 121.963 120.570 0.056 0.000 2.208 11 I HA -0.299 3.866 4.170 -0.009 0.000 0.245 11 I C 2.362 178.496 176.117 0.028 0.000 1.097 11 I CA 0.589 61.931 61.300 0.071 0.000 1.363 11 I CB -0.227 37.850 38.000 0.128 0.000 1.051 11 I HN 0.227 nan 8.210 nan 0.000 0.413 12 L N 0.729 121.897 121.223 -0.091 0.000 1.970 12 L HA -0.029 4.305 4.340 -0.009 0.000 0.212 12 L C 1.621 178.383 176.870 -0.179 0.000 1.071 12 L CA 2.109 56.699 54.840 -0.417 0.000 0.751 12 L CB -1.329 40.184 42.059 -0.909 0.000 0.889 12 L HN 0.447 nan 8.230 nan 0.000 0.432 13 G N -0.700 108.029 108.800 -0.117 0.000 2.582 13 G HA2 -0.373 3.582 3.960 -0.009 0.000 0.288 13 G HA3 -0.373 3.582 3.960 -0.009 0.000 0.288 13 G C 0.105 174.923 174.900 -0.136 0.000 1.247 13 G CA 0.467 45.524 45.100 -0.071 0.000 0.972 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 R N 0.637 120.944 120.500 -0.321 0.000 2.357 14 R HA 0.563 4.898 4.340 -0.009 0.000 0.296 14 R C 0.634 176.683 176.300 -0.419 0.000 1.052 14 R CA 0.372 55.955 56.100 -0.862 0.000 0.988 14 R CB 1.155 30.916 30.300 -0.898 0.000 1.025 14 R HN 1.040 nan 8.270 nan 0.000 0.469 15 G N 1.519 110.023 108.800 -0.494 0.000 2.721 15 G HA2 0.648 4.603 3.960 -0.009 0.000 0.296 15 G HA3 0.648 4.603 3.960 -0.009 0.000 0.296 15 G C -1.691 173.113 174.900 -0.160 0.000 1.383 15 G CA -0.562 44.192 45.100 -0.577 0.000 0.788 15 G HN 0.492 nan 8.290 nan 0.000 0.500 16 I N -0.024 120.335 120.570 -0.352 0.000 2.692 16 I HA 0.359 4.524 4.170 -0.009 0.000 0.293 16 I C -1.025 175.035 176.117 -0.095 0.000 1.200 16 I CA -1.016 60.169 61.300 -0.192 0.000 1.036 16 I CB 2.169 39.849 38.000 -0.533 0.000 1.258 16 I HN 0.379 nan 8.210 nan 0.000 0.421 17 N N 7.485 126.174 118.700 -0.018 0.000 2.497 17 N HA 0.355 5.089 4.740 -0.009 0.000 0.271 17 N C -0.721 174.674 175.510 -0.191 0.000 1.142 17 N CA 0.115 53.125 53.050 -0.067 0.000 0.965 17 N CB 1.381 39.805 38.487 -0.105 0.000 1.077 17 N HN 0.427 nan 8.380 nan 0.000 0.462 18 I N 2.054 122.544 120.570 -0.132 0.000 2.317 18 I HA 0.216 4.381 4.170 -0.009 0.000 0.286 18 I C 1.156 177.184 176.117 -0.150 0.000 1.119 18 I CA -0.470 60.756 61.300 -0.122 0.000 1.228 18 I CB 0.484 38.444 38.000 -0.066 0.000 1.476 18 I HN 0.381 nan 8.210 nan 0.000 0.514 19 G N 2.735 111.323 108.800 -0.353 0.000 2.557 19 G HA2 0.213 4.168 3.960 -0.009 0.000 0.302 19 G HA3 0.213 4.168 3.960 -0.009 0.000 0.302 19 G C 0.477 175.335 174.900 -0.070 0.000 1.311 19 G CA -0.482 44.417 45.100 -0.334 0.000 1.030 19 G HN 0.637 nan 8.290 nan 0.000 0.509 20 N N -1.528 117.274 118.700 0.169 0.000 2.696 20 N HA -0.228 4.506 4.740 -0.009 0.000 0.249 20 N C 0.678 176.313 175.510 0.209 0.000 1.090 20 N CA 1.033 54.275 53.050 0.321 0.000 0.716 20 N CB -0.955 37.674 38.487 0.236 0.000 1.020 20 N HN 0.826 nan 8.380 nan 0.000 0.548 21 A N -0.261 122.630 122.820 0.119 0.000 2.185 21 A HA 0.440 4.755 4.320 -0.009 0.000 0.208 21 A C 1.665 179.245 177.584 -0.005 0.000 2.237 21 A CA -0.062 52.008 52.037 0.056 0.000 1.587 21 A CB -0.352 18.679 19.000 0.052 0.000 1.091 21 A HN 0.080 nan 8.150 nan 0.000 0.449 22 L N 1.215 122.429 121.223 -0.015 0.000 2.552 22 L HA 0.004 4.339 4.340 -0.009 0.000 0.227 22 L C 2.035 178.882 176.870 -0.037 0.000 1.146 22 L CA 1.067 55.891 54.840 -0.028 0.000 0.858 22 L CB -0.013 42.004 42.059 -0.070 0.000 0.969 22 L HN 0.753 nan 8.230 nan 0.000 0.451 23 E N 0.566 120.743 120.200 -0.039 0.000 2.474 23 E HA 0.099 4.444 4.350 -0.009 0.000 0.195 23 E C 0.728 177.203 176.600 -0.208 0.000 1.039 23 E CA 0.087 56.499 56.400 0.021 0.000 0.881 23 E CB 0.235 29.994 29.700 0.099 0.000 0.970 23 E HN 0.233 nan 8.360 nan 0.000 0.486 24 A N 2.287 124.774 122.820 -0.556 0.000 2.310 24 A HA 0.334 4.649 4.320 -0.009 0.000 0.260 24 A C -1.486 175.646 177.584 -0.754 0.000 1.112 24 A CA -1.021 50.208 52.037 -1.346 0.000 0.804 24 A CB -0.021 18.280 19.000 -1.166 0.000 1.081 24 A HN -0.038 nan 8.150 nan 0.000 0.499 25 P HA -0.077 nan 4.420 nan 0.000 0.216 25 P C 0.035 177.140 177.300 -0.325 0.000 1.153 25 P CA 1.341 64.189 63.100 -0.420 0.000 0.858 25 P CB 0.106 31.626 31.700 -0.299 0.000 0.789 26 N N -1.262 117.298 118.700 -0.234 0.000 2.262 26 N HA 0.102 4.836 4.740 -0.009 0.000 0.295 26 N C -0.776 174.683 175.510 -0.085 0.000 1.161 26 N CA -0.626 52.388 53.050 -0.060 0.000 0.767 26 N CB 1.688 40.157 38.487 -0.030 0.000 1.499 26 N HN -0.044 nan 8.380 nan 0.000 0.476 27 E N 0.072 120.264 120.200 -0.015 0.000 2.493 27 E HA 0.170 4.515 4.350 -0.009 0.000 0.255 27 E C 0.758 177.347 176.600 -0.018 0.000 0.999 27 E CA 0.909 57.295 56.400 -0.024 0.000 0.934 27 E CB 0.011 29.704 29.700 -0.010 0.000 0.940 27 E HN 0.828 nan 8.360 nan 0.000 0.473 28 G N 4.664 113.461 108.800 -0.005 0.000 2.232 28 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.226 28 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.226 28 G C 0.725 175.653 174.900 0.047 0.000 0.996 28 G CA 0.225 45.342 45.100 0.027 0.000 0.626 28 G HN 0.655 nan 8.290 nan 0.000 0.509 29 D N -0.326 120.073 120.400 -0.002 0.000 2.182 29 D HA -0.040 4.595 4.640 -0.009 0.000 0.201 29 D C 1.385 177.856 176.300 0.284 0.000 0.986 29 D CA 1.093 55.117 54.000 0.041 0.000 0.847 29 D CB -0.102 40.622 40.800 -0.127 0.000 0.942 29 D HN 0.612 nan 8.370 nan 0.000 0.467 30 W N -0.201 121.106 121.300 0.011 0.000 3.102 30 W HA 0.471 5.126 4.660 -0.009 0.000 0.401 30 W C 1.386 177.911 176.519 0.011 0.000 1.070 30 W CA 0.117 57.467 57.345 0.008 0.000 1.921 30 W CB -0.017 29.451 29.460 0.015 0.000 1.118 30 W HN 0.090 nan 8.180 nan 0.000 0.647 31 G N -0.477 108.445 108.800 0.204 0.000 2.238 31 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.217 31 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.217 31 G C -0.340 174.623 174.900 0.104 0.000 0.996 31 G CA -0.077 45.097 45.100 0.123 0.000 0.632 31 G HN -0.021 nan 8.290 nan 0.000 0.503 32 V N 1.310 121.296 119.914 0.120 0.000 2.487 32 V HA 0.702 4.816 4.120 -0.009 0.000 0.298 32 V C 0.049 176.204 176.094 0.101 0.000 1.028 32 V CA -0.811 61.565 62.300 0.128 0.000 0.860 32 V CB 1.951 33.857 31.823 0.139 0.000 0.991 32 V HN 0.297 nan 8.190 nan 0.000 0.427 33 V N 5.843 125.809 119.914 0.087 0.000 2.417 33 V HA 0.450 4.565 4.120 -0.009 0.000 0.291 33 V C 0.104 176.171 176.094 -0.044 0.000 1.024 33 V CA -0.556 61.750 62.300 0.010 0.000 0.861 33 V CB 1.906 33.712 31.823 -0.028 0.000 0.985 33 V HN 0.710 nan 8.190 nan 0.000 0.436 34 I N 5.914 126.435 120.570 -0.081 0.000 2.471 34 I HA 0.128 4.293 4.170 -0.009 0.000 0.294 34 I C 0.494 176.288 176.117 -0.538 0.000 1.123 34 I CA -0.101 61.071 61.300 -0.214 0.000 1.336 34 I CB -0.028 37.927 38.000 -0.075 0.000 1.430 34 I HN 0.417 nan 8.210 nan 0.000 0.533 35 K N 4.729 124.389 120.400 -1.234 0.000 2.298 35 K HA 0.028 4.343 4.320 -0.009 0.000 0.280 35 K C 0.733 176.865 176.600 -0.780 0.000 1.032 35 K CA -0.080 55.617 56.287 -0.984 0.000 0.958 35 K CB 0.961 32.803 32.500 -1.095 0.000 0.978 35 K HN 0.457 nan 8.250 nan 0.000 0.472 36 D N 2.154 122.353 120.400 -0.335 0.000 2.158 36 D HA -0.216 4.418 4.640 -0.009 0.000 0.197 36 D C 1.421 177.676 176.300 -0.075 0.000 0.995 36 D CA 1.533 55.492 54.000 -0.068 0.000 0.846 36 D CB 0.293 41.115 40.800 0.037 0.000 0.941 36 D HN 0.708 nan 8.370 nan 0.000 0.456 37 E N -1.258 118.858 120.200 -0.140 0.000 2.171 37 E HA -0.216 4.128 4.350 -0.009 0.000 0.197 37 E C 1.656 178.270 176.600 0.023 0.000 0.997 37 E CA 0.734 57.116 56.400 -0.031 0.000 0.810 37 E CB -0.169 29.522 29.700 -0.015 0.000 0.738 37 E HN 0.321 nan 8.360 nan 0.000 0.467 38 F N -0.016 119.727 119.950 -0.345 0.000 2.154 38 F HA -0.189 4.332 4.527 -0.009 0.000 0.301 38 F C 1.932 177.410 175.800 -0.537 0.000 1.087 38 F CA 0.884 58.548 58.000 -0.561 0.000 1.274 38 F CB -1.067 37.410 39.000 -0.870 0.000 1.009 38 F HN 0.106 nan 8.300 nan 0.000 0.485 39 F N 0.372 120.337 119.950 0.026 0.000 2.234 39 F HA -0.132 4.390 4.527 -0.009 0.000 0.299 39 F C 2.231 178.042 175.800 0.019 0.000 1.087 39 F CA 0.827 58.818 58.000 -0.015 0.000 1.340 39 F CB -1.044 37.950 39.000 -0.010 0.000 1.031 39 F HN -0.034 nan 8.300 nan 0.000 0.500 40 D N 0.488 121.000 120.400 0.187 0.000 2.097 40 D HA -0.134 4.501 4.640 -0.009 0.000 0.197 40 D C 2.482 178.870 176.300 0.146 0.000 0.984 40 D CA 1.309 55.397 54.000 0.147 0.000 0.826 40 D CB -0.416 40.457 40.800 0.122 0.000 0.973 40 D HN 0.257 nan 8.370 nan 0.000 0.460 41 I N 0.918 121.560 120.570 0.121 0.000 2.163 41 I HA -0.245 3.920 4.170 -0.009 0.000 0.243 41 I C 2.466 178.766 176.117 0.305 0.000 1.085 41 I CA 0.895 62.293 61.300 0.162 0.000 1.347 41 I CB -0.143 37.827 38.000 -0.051 0.000 1.044 41 I HN -0.062 nan 8.210 nan 0.000 0.408 42 I N 0.266 120.940 120.570 0.173 0.000 2.286 42 I HA -0.240 3.924 4.170 -0.009 0.000 0.245 42 I C 2.526 178.830 176.117 0.312 0.000 1.104 42 I CA 1.006 62.464 61.300 0.264 0.000 1.397 42 I CB -0.222 37.744 38.000 -0.057 0.000 1.072 42 I HN 0.103 nan 8.210 nan 0.000 0.417 43 K N 1.459 121.985 120.400 0.210 0.000 2.057 43 K HA -0.162 4.153 4.320 -0.009 0.000 0.206 43 K C 1.853 178.529 176.600 0.127 0.000 1.050 43 K CA 1.588 57.973 56.287 0.163 0.000 0.935 43 K CB -0.178 32.400 32.500 0.131 0.000 0.715 43 K HN 0.277 nan 8.250 nan 0.000 0.439 44 E N -0.678 119.606 120.200 0.140 0.000 2.204 44 E HA -0.127 4.218 4.350 -0.009 0.000 0.195 44 E C 1.518 178.148 176.600 0.050 0.000 0.990 44 E CA 0.948 57.410 56.400 0.104 0.000 0.821 44 E CB -0.078 29.705 29.700 0.139 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.477 45 A N -0.053 122.802 122.820 0.060 0.000 2.208 45 A HA 0.220 4.535 4.320 -0.009 0.000 0.209 45 A C 1.731 179.140 177.584 -0.291 0.000 1.161 45 A CA 0.940 52.872 52.037 -0.176 0.000 0.782 45 A CB -0.006 18.776 19.000 -0.363 0.000 0.816 45 A HN 0.343 nan 8.150 nan 0.000 0.477 46 G N -2.298 106.406 108.800 -0.159 0.000 2.184 46 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.206 46 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.206 46 G C -0.033 174.712 174.900 -0.258 0.000 0.995 46 G CA -0.172 44.795 45.100 -0.221 0.000 0.651 46 G HN 0.264 nan 8.290 nan 0.000 0.511 47 F N 1.187 121.101 119.950 -0.059 0.000 2.459 47 F HA 0.550 5.072 4.527 -0.009 0.000 0.346 47 F C 1.702 177.466 175.800 -0.060 0.000 1.128 47 F CA 0.742 58.695 58.000 -0.080 0.000 1.268 47 F CB 1.688 40.651 39.000 -0.062 0.000 1.161 47 F HN 0.034 nan 8.300 nan 0.000 0.583 48 S N 0.696 116.461 115.700 0.107 0.000 2.470 48 S HA -0.009 4.456 4.470 -0.009 0.000 0.222 48 S C 0.046 174.744 174.600 0.162 0.000 1.024 48 S CA 0.252 58.509 58.200 0.095 0.000 0.931 48 S CB -0.308 62.926 63.200 0.057 0.000 0.791 48 S HN 0.768 nan 8.310 nan 0.000 0.513 49 H N -0.739 118.370 119.070 0.064 0.000 2.990 49 H HA 0.609 5.159 4.556 -0.009 0.000 0.343 49 H C -1.321 174.044 175.328 0.062 0.000 1.270 49 H CA -0.597 55.477 56.048 0.044 0.000 1.118 49 H CB 1.299 31.042 29.762 -0.032 0.000 1.861 49 H HN 0.095 nan 8.280 nan 0.000 0.544 50 V N -0.157 119.839 119.914 0.136 0.000 2.680 50 V HA 0.632 4.747 4.120 -0.009 0.000 0.309 50 V C 0.043 176.311 176.094 0.290 0.000 1.052 50 V CA -1.127 61.226 62.300 0.088 0.000 0.908 50 V CB 1.807 33.712 31.823 0.136 0.000 1.001 50 V HN 0.902 nan 8.190 nan 0.000 0.431 51 R N 4.126 124.778 120.500 0.252 0.000 2.294 51 R HA 0.645 4.980 4.340 -0.009 0.000 0.319 51 R C -1.159 175.264 176.300 0.205 0.000 0.984 51 R CA -0.741 55.549 56.100 0.317 0.000 0.861 51 R CB 1.232 31.782 30.300 0.416 0.000 1.104 51 R HN 0.796 nan 8.270 nan 0.000 0.451 52 I N 6.962 127.653 120.570 0.202 0.000 2.388 52 I HA 0.314 4.479 4.170 -0.009 0.000 0.281 52 I C -2.288 173.902 176.117 0.123 0.000 1.046 52 I CA -3.022 58.357 61.300 0.132 0.000 1.187 52 I CB 1.064 39.132 38.000 0.114 0.000 1.351 52 I HN 0.433 nan 8.210 nan 0.000 0.472 53 P HA 0.284 nan 4.420 nan 0.000 0.267 53 P C -0.438 176.841 177.300 -0.035 0.000 1.209 53 P CA 0.325 63.382 63.100 -0.072 0.000 0.763 53 P CB 0.606 32.064 31.700 -0.404 0.000 0.816 54 I N 3.200 123.799 120.570 0.047 0.000 2.499 54 I HA 0.379 4.544 4.170 -0.009 0.000 0.288 54 I C 0.504 176.594 176.117 -0.046 0.000 1.048 54 I CA -0.821 60.427 61.300 -0.086 0.000 1.062 54 I CB 2.510 40.326 38.000 -0.307 0.000 1.238 54 I HN 0.091 nan 8.210 nan 0.000 0.426 55 R N 4.832 125.282 120.500 -0.084 0.000 2.391 55 R HA 0.225 4.560 4.340 -0.009 0.000 0.310 55 R C -0.155 176.029 176.300 -0.193 0.000 1.174 55 R CA -0.181 55.885 56.100 -0.057 0.000 1.118 55 R CB 0.324 30.578 30.300 -0.076 0.000 1.134 55 R HN 0.640 nan 8.270 nan 0.000 0.524 56 W N 1.097 122.347 121.300 -0.083 0.000 2.518 56 W HA -0.112 4.543 4.660 -0.009 0.000 0.273 56 W C 2.260 178.551 176.519 -0.380 0.000 1.247 56 W CA 0.954 58.184 57.345 -0.192 0.000 1.288 56 W CB 0.104 29.433 29.460 -0.219 0.000 1.107 56 W HN 0.547 nan 8.180 nan 0.000 0.586 57 S N -0.567 114.968 115.700 -0.275 0.000 2.419 57 S HA -0.179 4.286 4.470 -0.009 0.000 0.233 57 S C 1.519 175.850 174.600 -0.448 0.000 1.016 57 S CA 1.606 59.486 58.200 -0.534 0.000 0.974 57 S CB -1.259 61.369 63.200 -0.954 0.000 0.786 57 S HN 0.303 nan 8.310 nan 0.000 0.492 58 T N -1.889 112.337 114.554 -0.547 0.000 3.163 58 T HA 0.286 4.631 4.350 -0.009 0.000 0.252 58 T C 0.196 174.289 174.700 -1.011 0.000 1.056 58 T CA -0.132 61.545 62.100 -0.705 0.000 0.947 58 T CB -0.494 67.930 68.868 -0.740 0.000 1.016 58 T HN 0.677 nan 8.240 nan 0.000 0.554 59 H N 0.474 119.239 119.070 -0.508 0.000 2.777 59 H HA 0.709 5.260 4.556 -0.009 0.000 0.244 59 H C 0.129 175.229 175.328 -0.380 0.000 1.185 59 H CA -0.410 55.303 56.048 -0.558 0.000 0.945 59 H CB 0.679 29.785 29.762 -1.093 0.000 1.994 59 H HN 0.503 nan 8.280 nan 0.000 0.638 60 A N 0.071 122.730 122.820 -0.268 0.000 2.539 60 A HA 0.503 4.818 4.320 -0.009 0.000 0.296 60 A C -1.335 176.124 177.584 -0.208 0.000 1.073 60 A CA -0.744 51.166 52.037 -0.212 0.000 0.700 60 A CB 0.946 19.892 19.000 -0.089 0.000 1.296 60 A HN 0.257 nan 8.150 nan 0.000 0.405 61 Y N 0.672 120.992 120.300 0.032 0.000 2.578 61 Y HA 0.226 4.771 4.550 -0.007 0.000 0.339 61 Y C 1.680 177.610 175.900 0.049 0.000 1.231 61 Y CA 0.897 59.019 58.100 0.036 0.000 1.461 61 Y CB 0.904 39.397 38.460 0.055 0.000 1.323 61 Y HN 0.805 nan 8.280 nan 0.000 0.590 62 A N 3.001 125.879 122.820 0.096 0.000 2.016 62 A HA 0.058 4.373 4.320 -0.009 0.000 0.217 62 A C -0.061 177.348 177.584 -0.293 0.000 1.162 62 A CA 0.831 52.744 52.037 -0.206 0.000 0.662 62 A CB -0.272 18.386 19.000 -0.569 0.000 0.812 62 A HN 0.547 nan 8.150 nan 0.000 0.450 63 F N -1.221 118.796 119.950 0.112 0.000 2.556 63 F HA 0.521 5.046 4.527 -0.003 0.000 0.327 63 F C -2.453 172.933 175.800 -0.689 0.000 1.059 63 F CA -3.119 54.778 58.000 -0.170 0.000 0.953 63 F CB 0.718 39.657 39.000 -0.102 0.000 1.227 63 F HN -0.231 nan 8.300 nan 0.000 0.478 64 P HA -0.001 nan 4.420 nan 0.000 0.264 64 P C -1.933 175.161 177.300 -0.344 0.000 1.183 64 P CA -0.563 61.997 63.100 -0.899 0.000 0.763 64 P CB -0.015 31.427 31.700 -0.430 0.000 0.807 65 P HA 0.076 nan 4.420 nan 0.000 0.256 65 P C -0.697 176.625 177.300 0.037 0.000 1.384 65 P CA -0.326 62.703 63.100 -0.119 0.000 0.879 65 P CB -0.214 31.482 31.700 -0.007 0.000 1.403 66 Y N -1.644 118.736 120.300 0.134 0.000 3.168 66 Y HA -0.250 4.295 4.550 -0.007 0.000 0.207 66 Y C 0.711 176.691 175.900 0.133 0.000 1.280 66 Y CA 0.142 58.322 58.100 0.133 0.000 1.235 66 Y CB -2.755 35.753 38.460 0.081 0.000 1.370 66 Y HN 0.136 nan 8.280 nan 0.000 0.537 67 K N 1.252 121.854 120.400 0.338 0.000 2.379 67 K HA 0.341 4.655 4.320 -0.009 0.000 0.284 67 K C 0.285 176.990 176.600 0.176 0.000 1.044 67 K CA -0.314 56.146 56.287 0.288 0.000 0.974 67 K CB 0.357 33.068 32.500 0.351 0.000 0.962 67 K HN 0.376 nan 8.250 nan 0.000 0.474 68 I N 5.154 125.775 120.570 0.085 0.000 2.588 68 I HA -0.035 4.130 4.170 -0.009 0.000 0.283 68 I C 0.793 176.930 176.117 0.032 0.000 1.119 68 I CA -0.181 61.093 61.300 -0.043 0.000 1.419 68 I CB 0.773 38.578 38.000 -0.325 0.000 1.394 68 I HN 0.481 nan 8.210 nan 0.000 0.562 69 M N 4.674 124.258 119.600 -0.027 0.000 2.248 69 M HA -0.059 4.415 4.480 -0.009 0.000 0.345 69 M C 1.059 177.458 176.300 0.165 0.000 1.243 69 M CA 0.431 55.751 55.300 0.032 0.000 1.090 69 M CB -0.257 32.331 32.600 -0.020 0.000 1.683 69 M HN 0.559 nan 8.290 nan 0.000 0.450 70 D N 2.458 122.971 120.400 0.190 0.000 2.117 70 D HA -0.161 4.473 4.640 -0.009 0.000 0.197 70 D C 1.922 178.336 176.300 0.191 0.000 0.987 70 D CA 1.580 55.716 54.000 0.227 0.000 0.829 70 D CB 0.136 41.032 40.800 0.161 0.000 0.961 70 D HN 0.628 nan 8.370 nan 0.000 0.460 71 R N -1.184 119.397 120.500 0.135 0.000 2.105 71 R HA -0.163 4.172 4.340 -0.009 0.000 0.239 71 R C 2.071 178.430 176.300 0.098 0.000 1.135 71 R CA 1.163 57.322 56.100 0.099 0.000 0.967 71 R CB -0.478 29.867 30.300 0.074 0.000 0.861 71 R HN 0.267 nan 8.270 nan 0.000 0.442 72 F N -0.054 119.854 119.950 -0.069 0.000 2.206 72 F HA -0.065 4.457 4.527 -0.009 0.000 0.298 72 F C 1.631 177.395 175.800 -0.059 0.000 1.090 72 F CA 0.896 58.775 58.000 -0.201 0.000 1.323 72 F CB -0.258 38.510 39.000 -0.388 0.000 1.028 72 F HN -0.064 nan 8.300 nan 0.000 0.492 73 F N 1.248 121.235 119.950 0.061 0.000 2.126 73 F HA -0.172 4.349 4.527 -0.009 0.000 0.299 73 F C 2.334 178.123 175.800 -0.019 0.000 1.096 73 F CA 1.482 59.521 58.000 0.065 0.000 1.255 73 F CB -0.797 38.265 39.000 0.103 0.000 0.997 73 F HN -0.089 nan 8.300 nan 0.000 0.479 74 K N -0.688 119.818 120.400 0.176 0.000 2.097 74 K HA -0.196 4.118 4.320 -0.009 0.000 0.205 74 K C 2.225 178.828 176.600 0.005 0.000 1.050 74 K CA 1.130 57.468 56.287 0.085 0.000 0.938 74 K CB -0.167 32.372 32.500 0.066 0.000 0.718 74 K HN -0.017 nan 8.250 nan 0.000 0.442 75 R N 1.369 121.806 120.500 -0.105 0.000 2.073 75 R HA -0.095 4.240 4.340 -0.009 0.000 0.234 75 R C 1.917 178.078 176.300 -0.232 0.000 1.134 75 R CA 1.379 57.360 56.100 -0.197 0.000 0.952 75 R CB -0.781 29.330 30.300 -0.315 0.000 0.850 75 R HN -0.041 nan 8.270 nan 0.000 0.433 76 V N 1.299 121.010 119.914 -0.338 0.000 2.343 76 V HA -0.229 3.886 4.120 -0.009 0.000 0.247 76 V C 1.701 177.801 176.094 0.010 0.000 1.051 76 V CA 2.204 64.369 62.300 -0.225 0.000 1.036 76 V CB -0.669 31.022 31.823 -0.221 0.000 0.654 76 V HN 0.312 nan 8.190 nan 0.000 0.451 77 D N -0.055 120.435 120.400 0.149 0.000 2.133 77 D HA -0.243 4.392 4.640 -0.009 0.000 0.192 77 D C 2.184 178.556 176.300 0.119 0.000 1.001 77 D CA 1.849 55.978 54.000 0.215 0.000 0.844 77 D CB -0.237 40.699 40.800 0.227 0.000 0.944 77 D HN 0.610 nan 8.370 nan 0.000 0.447 78 E N 0.075 120.308 120.200 0.055 0.000 2.110 78 E HA -0.138 4.207 4.350 -0.009 0.000 0.193 78 E C 2.025 178.643 176.600 0.030 0.000 0.988 78 E CA 0.730 57.150 56.400 0.033 0.000 0.804 78 E CB 0.184 29.890 29.700 0.009 0.000 0.745 78 E HN 0.059 nan 8.360 nan 0.000 0.458 79 V N 1.106 121.032 119.914 0.020 0.000 2.323 79 V HA -0.244 3.871 4.120 -0.009 0.000 0.244 79 V C 2.345 178.402 176.094 -0.061 0.000 1.041 79 V CA 1.532 63.879 62.300 0.077 0.000 1.025 79 V CB -0.361 31.498 31.823 0.061 0.000 0.656 79 V HN 0.316 nan 8.190 nan 0.000 0.451 80 I N 0.569 121.104 120.570 -0.058 0.000 2.127 80 I HA -0.248 3.917 4.170 -0.009 0.000 0.241 80 I C 2.394 178.448 176.117 -0.105 0.000 1.075 80 I CA 1.683 62.934 61.300 -0.083 0.000 1.334 80 I CB -0.593 37.365 38.000 -0.071 0.000 1.040 80 I HN 0.348 nan 8.210 nan 0.000 0.405 81 N N 1.134 119.825 118.700 -0.014 0.000 2.223 81 N HA -0.116 4.618 4.740 -0.009 0.000 0.185 81 N C 1.884 177.302 175.510 -0.153 0.000 1.016 81 N CA 1.526 54.551 53.050 -0.042 0.000 0.863 81 N CB -0.613 37.885 38.487 0.018 0.000 0.983 81 N HN 0.461 nan 8.380 nan 0.000 0.429 82 G N 0.628 109.298 108.800 -0.218 0.000 2.418 82 G HA2 -0.174 3.781 3.960 -0.009 0.000 0.217 82 G HA3 -0.174 3.781 3.960 -0.009 0.000 0.217 82 G C 1.653 176.110 174.900 -0.739 0.000 1.158 82 G CA 1.128 46.050 45.100 -0.298 0.000 0.771 82 G HN 0.445 nan 8.290 nan 0.000 0.545 83 A N 0.480 122.562 122.820 -1.230 0.000 1.872 83 A HA 0.219 4.534 4.320 -0.009 0.000 0.214 83 A C 2.410 179.772 177.584 -0.369 0.000 1.187 83 A CA 0.975 52.370 52.037 -1.070 0.000 0.614 83 A CB -0.404 18.060 19.000 -0.893 0.000 0.826 83 A HN 0.316 nan 8.150 nan 0.000 0.442 84 L N -0.364 120.712 121.223 -0.245 0.000 2.127 84 L HA -0.218 4.116 4.340 -0.009 0.000 0.211 84 L C 2.607 179.425 176.870 -0.086 0.000 1.089 84 L CA 1.837 56.614 54.840 -0.106 0.000 0.757 84 L CB -0.398 41.622 42.059 -0.065 0.000 0.899 84 L HN 0.453 nan 8.230 nan 0.000 0.434 85 K N 0.353 120.687 120.400 -0.110 0.000 2.209 85 K HA -0.172 4.143 4.320 -0.009 0.000 0.204 85 K C 1.856 178.438 176.600 -0.029 0.000 1.048 85 K CA 1.142 57.392 56.287 -0.062 0.000 0.940 85 K CB 0.154 32.621 32.500 -0.055 0.000 0.729 85 K HN 0.091 nan 8.250 nan 0.000 0.451 86 R N -0.915 119.567 120.500 -0.030 0.000 2.310 86 R HA 0.097 4.432 4.340 -0.009 0.000 0.202 86 R C 0.840 177.154 176.300 0.023 0.000 0.933 86 R CA 0.734 56.846 56.100 0.021 0.000 1.054 86 R CB 0.357 30.698 30.300 0.069 0.000 0.985 86 R HN 0.454 nan 8.270 nan 0.000 0.489 87 G N 0.099 108.902 108.800 0.004 0.000 2.143 87 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.249 87 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.249 87 G C -0.088 174.833 174.900 0.036 0.000 0.981 87 G CA -0.101 45.010 45.100 0.018 0.000 0.665 87 G HN 0.219 nan 8.290 nan 0.000 0.528 88 L N 0.712 121.954 121.223 0.032 0.000 2.371 88 L HA 0.649 4.984 4.340 -0.009 0.000 0.272 88 L C 1.213 178.130 176.870 0.078 0.000 1.124 88 L CA -0.213 54.667 54.840 0.067 0.000 0.816 88 L CB 1.180 43.279 42.059 0.067 0.000 1.129 88 L HN 0.331 nan 8.230 nan 0.000 0.448 89 A N 3.426 126.330 122.820 0.140 0.000 2.366 89 A HA 0.615 4.929 4.320 -0.009 0.000 0.249 89 A C -0.409 177.293 177.584 0.196 0.000 1.084 89 A CA -0.315 51.834 52.037 0.187 0.000 0.794 89 A CB 0.689 19.819 19.000 0.217 0.000 1.034 89 A HN 0.441 nan 8.150 nan 0.000 0.491 90 V N 1.338 121.384 119.914 0.220 0.000 2.577 90 V HA 0.400 4.514 4.120 -0.009 0.000 0.303 90 V C -0.629 175.617 176.094 0.253 0.000 1.042 90 V CA -0.545 61.872 62.300 0.194 0.000 0.872 90 V CB 1.700 33.584 31.823 0.102 0.000 0.998 90 V HN 0.638 nan 8.190 nan 0.000 0.423 91 V N 6.180 126.234 119.914 0.234 0.000 2.347 91 V HA 0.537 4.652 4.120 -0.009 0.000 0.280 91 V C -0.031 176.246 176.094 0.305 0.000 1.021 91 V CA -0.394 62.066 62.300 0.268 0.000 0.847 91 V CB 1.342 33.301 31.823 0.227 0.000 0.990 91 V HN 0.801 nan 8.190 nan 0.000 0.444 92 I N 3.188 123.972 120.570 0.355 0.000 2.607 92 I HA 0.843 5.008 4.170 -0.009 0.000 0.305 92 I C -0.291 176.126 176.117 0.499 0.000 0.995 92 I CA -0.435 61.085 61.300 0.367 0.000 1.148 92 I CB 2.105 40.287 38.000 0.304 0.000 1.323 92 I HN 0.671 nan 8.210 nan 0.000 0.461 93 N N 4.596 123.591 118.700 0.491 0.000 3.157 93 N HA 0.571 5.305 4.740 -0.009 0.000 0.291 93 N C -1.436 174.413 175.510 0.564 0.000 1.515 93 N CA -0.914 52.484 53.050 0.580 0.000 0.807 93 N CB 1.336 40.147 38.487 0.539 0.000 1.672 93 N HN 0.709 nan 8.380 nan 0.000 0.592 94 I N 0.239 121.153 120.570 0.573 0.000 2.378 94 I HA 0.308 4.473 4.170 -0.009 0.000 0.291 94 I C -0.588 175.811 176.117 0.470 0.000 0.992 94 I CA -0.580 61.047 61.300 0.545 0.000 1.154 94 I CB 1.136 39.453 38.000 0.529 0.000 1.315 94 I HN 0.509 nan 8.210 nan 0.000 0.448 95 H N 5.483 124.706 119.070 0.254 0.000 2.894 95 H HA 0.274 4.825 4.556 -0.009 0.000 0.367 95 H C -0.550 174.832 175.328 0.091 0.000 1.144 95 H CA -0.556 55.553 56.048 0.102 0.000 1.180 95 H CB 1.326 31.133 29.762 0.074 0.000 1.758 95 H HN 0.749 nan 8.280 nan 0.000 0.541 96 H N 1.874 121.001 119.070 0.095 0.000 2.713 96 H HA -0.261 4.289 4.556 -0.009 0.000 0.311 96 H C -0.758 174.656 175.328 0.143 0.000 1.175 96 H CA 0.660 56.796 56.048 0.147 0.000 1.143 96 H CB -1.168 28.732 29.762 0.230 0.000 1.434 96 H HN 0.292 nan 8.280 nan 0.000 0.418 97 Y N 2.258 122.596 120.300 0.064 0.000 2.636 97 Y HA 0.076 4.620 4.550 -0.010 0.000 0.341 97 Y C 1.076 176.908 175.900 -0.112 0.000 1.169 97 Y CA -0.868 57.222 58.100 -0.017 0.000 1.498 97 Y CB 0.011 38.471 38.460 -0.000 0.000 1.362 97 Y HN 0.297 nan 8.280 nan 0.000 0.494 98 E N 2.590 122.906 120.200 0.193 0.000 2.072 98 E HA -0.190 4.154 4.350 -0.009 0.000 0.191 98 E C 1.316 177.847 176.600 -0.115 0.000 0.985 98 E CA 1.290 57.709 56.400 0.032 0.000 0.801 98 E CB 0.241 29.977 29.700 0.059 0.000 0.750 98 E HN 0.685 nan 8.360 nan 0.000 0.452 99 E N 0.902 121.007 120.200 -0.157 0.000 2.150 99 E HA -0.120 4.225 4.350 -0.009 0.000 0.193 99 E C 1.957 178.170 176.600 -0.644 0.000 0.985 99 E CA 0.214 56.365 56.400 -0.415 0.000 0.814 99 E CB -0.217 29.093 29.700 -0.650 0.000 0.752 99 E HN 0.070 nan 8.360 nan 0.000 0.466 100 L N 0.042 120.734 121.223 -0.885 0.000 2.046 100 L HA -0.150 4.185 4.340 -0.009 0.000 0.208 100 L C 1.803 178.354 176.870 -0.531 0.000 1.077 100 L CA 1.613 55.932 54.840 -0.869 0.000 0.747 100 L CB -0.236 41.018 42.059 -1.341 0.000 0.896 100 L HN 0.139 nan 8.230 nan 0.000 0.432 101 M N -0.611 118.686 119.600 -0.505 0.000 2.159 101 M HA -0.130 4.344 4.480 -0.009 0.000 0.263 101 M C 1.819 177.910 176.300 -0.348 0.000 1.063 101 M CA 1.328 56.316 55.300 -0.519 0.000 1.110 101 M CB -1.544 30.601 32.600 -0.757 0.000 1.374 101 M HN 0.341 nan 8.290 nan 0.000 0.411 102 N N 0.006 118.554 118.700 -0.254 0.000 2.395 102 N HA -0.048 4.686 4.740 -0.009 0.000 0.175 102 N C 0.114 175.564 175.510 -0.100 0.000 1.029 102 N CA 0.772 53.736 53.050 -0.143 0.000 0.897 102 N CB 0.164 38.597 38.487 -0.090 0.000 0.991 102 N HN 0.260 nan 8.380 nan 0.000 0.441 103 D N -0.687 119.647 120.400 -0.110 0.000 2.945 103 D HA 0.201 4.836 4.640 -0.009 0.000 0.340 103 D C -2.067 174.226 176.300 -0.013 0.000 1.240 103 D CA -1.696 52.297 54.000 -0.012 0.000 0.749 103 D CB 0.808 41.669 40.800 0.102 0.000 1.217 103 D HN -0.056 nan 8.370 nan 0.000 0.514 104 P HA -0.099 nan 4.420 nan 0.000 0.218 104 P C 1.067 178.346 177.300 -0.035 0.000 1.149 104 P CA 0.938 63.977 63.100 -0.102 0.000 0.817 104 P CB 0.684 32.314 31.700 -0.116 0.000 0.785 105 E N 0.295 120.487 120.200 -0.014 0.000 2.051 105 E HA -0.177 4.168 4.350 -0.009 0.000 0.192 105 E C 2.096 178.698 176.600 0.003 0.000 0.991 105 E CA 1.275 57.676 56.400 0.001 0.000 0.799 105 E CB -0.667 29.036 29.700 0.004 0.000 0.748 105 E HN 0.422 nan 8.360 nan 0.000 0.449 106 E N -0.579 119.620 120.200 -0.002 0.000 2.112 106 E HA -0.082 4.262 4.350 -0.009 0.000 0.190 106 E C 1.660 178.177 176.600 -0.138 0.000 0.979 106 E CA 0.629 56.992 56.400 -0.062 0.000 0.814 106 E CB 0.034 29.676 29.700 -0.096 0.000 0.762 106 E HN 0.408 nan 8.360 nan 0.000 0.460 107 H N 0.108 119.139 119.070 -0.064 0.000 2.539 107 H HA 0.061 4.612 4.556 -0.008 0.000 0.269 107 H C 1.865 177.147 175.328 -0.077 0.000 0.980 107 H CA 0.409 56.394 56.048 -0.104 0.000 1.152 107 H CB 0.481 30.079 29.762 -0.274 0.000 1.407 107 H HN 0.071 nan 8.280 nan 0.000 0.564 108 K N 1.786 122.211 120.400 0.042 0.000 2.032 108 K HA -0.208 4.107 4.320 -0.009 0.000 0.209 108 K C 2.024 178.704 176.600 0.134 0.000 1.048 108 K CA 1.747 58.095 56.287 0.102 0.000 0.927 108 K CB 0.126 32.670 32.500 0.074 0.000 0.712 108 K HN 0.254 nan 8.250 nan 0.000 0.441 109 E N 0.405 120.637 120.200 0.052 0.000 2.058 109 E HA -0.266 4.079 4.350 -0.009 0.000 0.194 109 E C 2.254 178.757 176.600 -0.162 0.000 0.997 109 E CA 1.343 57.760 56.400 0.027 0.000 0.801 109 E CB -0.046 29.711 29.700 0.095 0.000 0.746 109 E HN 0.284 nan 8.360 nan 0.000 0.450 110 R N -0.482 119.759 120.500 -0.432 0.000 2.073 110 R HA -0.176 4.159 4.340 -0.009 0.000 0.234 110 R C 2.323 178.524 176.300 -0.165 0.000 1.134 110 R CA 1.609 57.199 56.100 -0.850 0.000 0.952 110 R CB -0.517 29.406 30.300 -0.628 0.000 0.850 110 R HN 0.248 nan 8.270 nan 0.000 0.433 111 F N 1.275 121.240 119.950 0.025 0.000 2.091 111 F HA -0.215 4.306 4.527 -0.010 0.000 0.299 111 F C 1.693 177.574 175.800 0.136 0.000 1.103 111 F CA 1.691 59.799 58.000 0.180 0.000 1.228 111 F CB -0.297 38.814 39.000 0.185 0.000 0.984 111 F HN 0.016 nan 8.300 nan 0.000 0.477 112 L N -0.270 120.981 121.223 0.047 0.000 2.141 112 L HA -0.135 4.199 4.340 -0.009 0.000 0.209 112 L C 2.766 179.618 176.870 -0.030 0.000 1.094 112 L CA 0.987 55.819 54.840 -0.014 0.000 0.763 112 L CB -1.174 40.942 42.059 0.094 0.000 0.908 112 L HN 0.253 nan 8.230 nan 0.000 0.437 113 A N 0.185 122.988 122.820 -0.029 0.000 1.969 113 A HA -0.124 4.191 4.320 -0.009 0.000 0.218 113 A C 2.254 179.800 177.584 -0.063 0.000 1.169 113 A CA 1.199 53.248 52.037 0.019 0.000 0.635 113 A CB -0.533 18.560 19.000 0.156 0.000 0.810 113 A HN 0.347 nan 8.150 nan 0.000 0.445 114 L N -2.791 118.320 121.223 -0.187 0.000 2.017 114 L HA -0.197 4.137 4.340 -0.009 0.000 0.208 114 L C 2.581 179.141 176.870 -0.516 0.000 1.073 114 L CA 1.393 56.006 54.840 -0.379 0.000 0.745 114 L CB -0.551 41.226 42.059 -0.470 0.000 0.894 114 L HN 0.601 nan 8.230 nan 0.000 0.432 115 W N 0.630 121.663 121.300 -0.445 0.000 2.402 115 W HA -0.176 4.478 4.660 -0.009 0.000 0.286 115 W C 2.746 179.090 176.519 -0.292 0.000 1.221 115 W CA 0.879 57.968 57.345 -0.427 0.000 1.257 115 W CB 0.099 29.282 29.460 -0.462 0.000 1.120 115 W HN 0.066 nan 8.180 nan 0.000 0.551 116 K N 0.440 120.854 120.400 0.024 0.000 2.057 116 K HA -0.239 4.075 4.320 -0.009 0.000 0.207 116 K C 1.892 178.473 176.600 -0.031 0.000 1.049 116 K CA 1.724 58.020 56.287 0.014 0.000 0.931 116 K CB -0.199 32.315 32.500 0.023 0.000 0.714 116 K HN 0.196 nan 8.250 nan 0.000 0.440 117 Q N 0.133 119.894 119.800 -0.065 0.000 2.119 117 Q HA -0.096 4.239 4.340 -0.009 0.000 0.201 117 Q C 2.134 178.070 176.000 -0.106 0.000 0.972 117 Q CA 1.439 57.216 55.803 -0.043 0.000 0.847 117 Q CB -0.020 28.750 28.738 0.052 0.000 0.903 117 Q HN 0.352 nan 8.270 nan 0.000 0.433 118 I N 0.622 121.051 120.570 -0.235 0.000 2.163 118 I HA -0.248 3.917 4.170 -0.009 0.000 0.240 118 I C 2.461 178.408 176.117 -0.284 0.000 1.081 118 I CA 0.964 62.062 61.300 -0.336 0.000 1.353 118 I CB -0.452 37.073 38.000 -0.792 0.000 1.054 118 I HN 0.141 nan 8.210 nan 0.000 0.407 119 A N 0.405 123.111 122.820 -0.191 0.000 1.908 119 A HA -0.328 3.986 4.320 -0.009 0.000 0.218 119 A C 1.994 179.564 177.584 -0.023 0.000 1.181 119 A CA 2.517 54.482 52.037 -0.120 0.000 0.627 119 A CB -0.823 18.197 19.000 0.032 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.445 120 D N -1.059 119.292 120.400 -0.082 0.000 2.144 120 D HA -0.157 4.478 4.640 -0.009 0.000 0.199 120 D C 2.131 178.318 176.300 -0.188 0.000 0.984 120 D CA 1.372 55.319 54.000 -0.088 0.000 0.834 120 D CB -0.143 40.605 40.800 -0.087 0.000 0.955 120 D HN 0.451 nan 8.370 nan 0.000 0.465 121 R N -1.464 118.780 120.500 -0.426 0.000 2.115 121 R HA -0.095 4.239 4.340 -0.009 0.000 0.226 121 R C 0.936 176.860 176.300 -0.628 0.000 1.100 121 R CA 1.013 56.680 56.100 -0.722 0.000 0.980 121 R CB -0.046 29.418 30.300 -1.394 0.000 0.875 121 R HN 0.275 nan 8.270 nan 0.000 0.445 122 Y N 0.401 120.605 120.300 -0.159 0.000 2.507 122 Y HA 0.154 4.699 4.550 -0.009 0.000 0.254 122 Y C 1.343 177.384 175.900 0.235 0.000 1.171 122 Y CA -0.363 57.647 58.100 -0.151 0.000 1.238 122 Y CB 0.264 38.561 38.460 -0.272 0.000 1.148 122 Y HN 0.062 nan 8.280 nan 0.000 0.525 123 K N -0.509 120.102 120.400 0.351 0.000 2.152 123 K HA -0.172 4.143 4.320 -0.009 0.000 0.206 123 K C 0.200 177.064 176.600 0.440 0.000 1.048 123 K CA 2.096 58.638 56.287 0.425 0.000 0.933 123 K CB -0.049 32.593 32.500 0.238 0.000 0.721 123 K HN 0.085 nan 8.250 nan 0.000 0.447 124 D N -0.491 120.138 120.400 0.382 0.000 2.363 124 D HA 0.079 4.714 4.640 -0.009 0.000 0.214 124 D C -0.431 176.073 176.300 0.340 0.000 1.093 124 D CA -0.079 54.091 54.000 0.283 0.000 0.837 124 D CB 0.023 40.921 40.800 0.164 0.000 0.948 124 D HN 0.081 nan 8.370 nan 0.000 0.507 125 Y N 1.127 121.599 120.300 0.288 0.000 2.357 125 Y HA 0.175 4.720 4.550 -0.009 0.000 0.340 125 Y C -1.586 174.467 175.900 0.256 0.000 1.260 125 Y CA -1.924 56.317 58.100 0.235 0.000 1.425 125 Y CB -0.258 38.328 38.460 0.209 0.000 1.326 125 Y HN -0.128 nan 8.280 nan 0.000 0.580 126 P HA -0.035 nan 4.420 nan 0.000 0.269 126 P C -0.049 177.316 177.300 0.109 0.000 1.211 126 P CA 0.314 63.468 63.100 0.090 0.000 0.781 126 P CB 0.483 32.199 31.700 0.027 0.000 0.877 127 E N -0.203 119.963 120.200 -0.056 0.000 2.516 127 E HA -0.082 4.263 4.350 -0.009 0.000 0.199 127 E C 0.868 177.326 176.600 -0.237 0.000 1.069 127 E CA 0.989 57.274 56.400 -0.191 0.000 0.876 127 E CB -0.636 28.938 29.700 -0.209 0.000 0.843 127 E HN 0.565 nan 8.360 nan 0.000 0.530 128 T N -0.799 113.693 114.554 -0.102 0.000 3.144 128 T HA 0.141 4.485 4.350 -0.009 0.000 0.249 128 T C 0.371 175.080 174.700 0.016 0.000 1.089 128 T CA -0.325 61.755 62.100 -0.032 0.000 0.989 128 T CB -0.047 68.865 68.868 0.072 0.000 0.992 128 T HN -0.052 nan 8.240 nan 0.000 0.540 129 L N 1.664 122.830 121.223 -0.095 0.000 2.275 129 L HA 0.676 5.011 4.340 -0.009 0.000 0.288 129 L C -1.461 175.195 176.870 -0.357 0.000 1.046 129 L CA -1.226 53.570 54.840 -0.073 0.000 0.805 129 L CB 0.386 42.390 42.059 -0.093 0.000 1.193 129 L HN 0.072 nan 8.230 nan 0.000 0.426 130 F N 4.758 124.631 119.950 -0.129 0.000 2.480 130 F HA 0.522 5.043 4.527 -0.009 0.000 0.329 130 F C -0.559 175.305 175.800 0.106 0.000 1.091 130 F CA -0.456 57.465 58.000 -0.132 0.000 0.972 130 F CB 1.378 40.320 39.000 -0.097 0.000 1.150 130 F HN 0.189 nan 8.300 nan 0.000 0.467 131 F N 1.463 121.558 119.950 0.242 0.000 2.334 131 F HA 0.274 4.797 4.527 -0.008 0.000 0.367 131 F C 0.323 176.271 175.800 0.247 0.000 1.115 131 F CA -1.519 56.648 58.000 0.278 0.000 1.116 131 F CB 0.864 39.917 39.000 0.089 0.000 1.230 131 F HN 0.437 nan 8.300 nan 0.000 0.484 132 E N 4.101 124.663 120.200 0.604 0.000 2.115 132 E HA 0.284 4.629 4.350 -0.009 0.000 0.282 132 E C 0.896 177.862 176.600 0.611 0.000 0.987 132 E CA -0.228 56.470 56.400 0.498 0.000 0.797 132 E CB 0.730 30.725 29.700 0.492 0.000 1.086 132 E HN 0.666 nan 8.360 nan 0.000 0.397 133 I N 3.757 124.571 120.570 0.408 0.000 2.118 133 I HA -0.193 3.972 4.170 -0.009 0.000 0.241 133 I C 0.675 177.337 176.117 0.908 0.000 1.070 133 I CA 1.122 62.703 61.300 0.469 0.000 1.327 133 I CB -0.101 38.109 38.000 0.350 0.000 1.034 133 I HN 0.445 nan 8.210 nan 0.000 0.405 134 L N -0.016 121.576 121.223 0.614 0.000 2.641 134 L HA 0.343 4.677 4.340 -0.009 0.000 0.261 134 L C -0.749 176.164 176.870 0.072 0.000 0.926 134 L CA -0.479 54.584 54.840 0.372 0.000 0.917 134 L CB 1.299 43.465 42.059 0.177 0.000 1.361 134 L HN -0.022 nan 8.230 nan 0.000 0.417 135 N N 3.527 122.269 118.700 0.070 0.000 2.468 135 N HA 0.166 4.901 4.740 -0.009 0.000 0.265 135 N C -0.598 174.765 175.510 -0.246 0.000 1.199 135 N CA 0.638 53.655 53.050 -0.056 0.000 0.928 135 N CB 0.347 38.716 38.487 -0.196 0.000 1.059 135 N HN 0.649 nan 8.380 nan 0.000 0.467 136 E N 0.430 120.464 120.200 -0.277 0.000 2.202 136 E HA -0.207 4.138 4.350 -0.009 0.000 0.169 136 E C -2.172 174.190 176.600 -0.398 0.000 1.536 136 E CA -0.110 56.118 56.400 -0.287 0.000 0.664 136 E CB -1.198 28.463 29.700 -0.064 0.000 1.064 136 E HN 0.590 nan 8.360 nan 0.000 0.327 137 P HA -0.062 nan 4.420 nan 0.000 0.264 137 P C -0.269 176.659 177.300 -0.620 0.000 1.193 137 P CA 0.908 63.540 63.100 -0.780 0.000 0.763 137 P CB 0.485 31.456 31.700 -1.215 0.000 0.810 138 H N 0.697 119.341 119.070 -0.711 0.000 2.918 138 H HA 0.535 5.086 4.556 -0.008 0.000 0.303 138 H C 0.451 175.453 175.328 -0.543 0.000 1.380 138 H CA -0.503 55.061 56.048 -0.806 0.000 1.134 138 H CB 0.555 29.262 29.762 -1.759 0.000 1.842 138 H HN 0.675 nan 8.280 nan 0.000 0.533 139 G N 0.970 109.628 108.800 -0.236 0.000 2.536 139 G HA2 -0.401 3.553 3.960 -0.009 0.000 0.280 139 G HA3 -0.401 3.553 3.960 -0.009 0.000 0.280 139 G C 0.535 175.357 174.900 -0.130 0.000 1.152 139 G CA 0.619 45.651 45.100 -0.115 0.000 0.970 139 G HN 0.663 nan 8.290 nan 0.000 0.549 140 N N 0.271 118.885 118.700 -0.143 0.000 2.459 140 N HA 0.024 4.759 4.740 -0.009 0.000 0.181 140 N C 1.222 176.654 175.510 -0.130 0.000 1.046 140 N CA 0.788 53.773 53.050 -0.109 0.000 0.904 140 N CB -0.183 38.251 38.487 -0.089 0.000 0.964 140 N HN 0.450 nan 8.380 nan 0.000 0.444 141 L N 2.598 123.695 121.223 -0.210 0.000 2.395 141 L HA 0.110 4.445 4.340 -0.009 0.000 0.268 141 L C 0.570 177.356 176.870 -0.140 0.000 1.223 141 L CA -0.182 54.544 54.840 -0.189 0.000 1.093 141 L CB -0.872 41.007 42.059 -0.301 0.000 1.349 141 L HN 0.054 nan 8.230 nan 0.000 0.427 142 T N 1.690 116.209 114.554 -0.059 0.000 2.766 142 T HA 0.293 4.638 4.350 -0.009 0.000 0.295 142 T C -1.563 173.165 174.700 0.047 0.000 1.024 142 T CA -1.268 60.820 62.100 -0.020 0.000 1.018 142 T CB 0.451 69.318 68.868 -0.001 0.000 1.002 142 T HN 0.303 nan 8.240 nan 0.000 0.532 143 P HA -0.150 nan 4.420 nan 0.000 0.216 143 P C 1.536 178.916 177.300 0.133 0.000 1.157 143 P CA 1.438 64.615 63.100 0.128 0.000 0.880 143 P CB 0.034 31.787 31.700 0.088 0.000 0.791 144 E N 0.184 120.431 120.200 0.078 0.000 2.051 144 E HA -0.224 4.121 4.350 -0.009 0.000 0.192 144 E C 1.792 178.423 176.600 0.050 0.000 0.991 144 E CA 1.390 57.822 56.400 0.055 0.000 0.799 144 E CB -0.247 29.476 29.700 0.038 0.000 0.748 144 E HN 0.119 nan 8.360 nan 0.000 0.449 145 K N 0.115 120.549 120.400 0.057 0.000 2.147 145 K HA -0.156 4.158 4.320 -0.009 0.000 0.205 145 K C 1.990 178.650 176.600 0.099 0.000 1.049 145 K CA 1.303 57.621 56.287 0.051 0.000 0.936 145 K CB -0.393 32.123 32.500 0.026 0.000 0.722 145 K HN 0.461 nan 8.250 nan 0.000 0.446 146 W N 2.312 123.569 121.300 -0.071 0.000 2.381 146 W HA -0.197 4.457 4.660 -0.009 0.000 0.301 146 W C 1.150 177.650 176.519 -0.032 0.000 1.205 146 W CA 0.958 58.257 57.345 -0.075 0.000 1.285 146 W CB -0.119 29.286 29.460 -0.092 0.000 1.133 146 W HN 0.107 nan 8.180 nan 0.000 0.521 147 N N 1.008 119.610 118.700 -0.164 0.000 2.149 147 N HA -0.214 4.520 4.740 -0.009 0.000 0.188 147 N C 1.492 176.875 175.510 -0.212 0.000 1.019 147 N CA 2.194 55.090 53.050 -0.256 0.000 0.857 147 N CB -0.705 37.730 38.487 -0.086 0.000 0.997 147 N HN 0.453 nan 8.380 nan 0.000 0.426 148 E N 0.055 120.193 120.200 -0.104 0.000 2.047 148 E HA -0.121 4.224 4.350 -0.009 0.000 0.191 148 E C 1.869 178.428 176.600 -0.067 0.000 0.987 148 E CA 0.501 56.867 56.400 -0.056 0.000 0.799 148 E CB -0.138 29.556 29.700 -0.009 0.000 0.752 148 E HN 0.118 nan 8.360 nan 0.000 0.449 149 L N 2.057 123.237 121.223 -0.072 0.000 2.017 149 L HA -0.133 4.201 4.340 -0.009 0.000 0.208 149 L C 2.215 179.014 176.870 -0.119 0.000 1.073 149 L CA 1.394 56.224 54.840 -0.017 0.000 0.745 149 L CB -0.565 41.542 42.059 0.079 0.000 0.894 149 L HN 0.220 nan 8.230 nan 0.000 0.432 150 L N -1.586 119.334 121.223 -0.506 0.000 2.141 150 L HA -0.187 4.148 4.340 -0.009 0.000 0.209 150 L C 2.174 178.869 176.870 -0.292 0.000 1.094 150 L CA 2.281 56.744 54.840 -0.629 0.000 0.763 150 L CB -1.350 39.909 42.059 -1.333 0.000 0.908 150 L HN 0.534 nan 8.230 nan 0.000 0.437 151 E N 0.641 120.719 120.200 -0.204 0.000 2.072 151 E HA -0.241 4.104 4.350 -0.009 0.000 0.191 151 E C 2.004 178.656 176.600 0.086 0.000 0.985 151 E CA 1.561 57.947 56.400 -0.024 0.000 0.801 151 E CB 0.016 29.740 29.700 0.040 0.000 0.750 151 E HN 0.664 nan 8.360 nan 0.000 0.452 152 E N 0.202 120.430 120.200 0.046 0.000 2.110 152 E HA -0.180 4.165 4.350 -0.009 0.000 0.193 152 E C 2.041 178.682 176.600 0.068 0.000 0.988 152 E CA 0.878 57.322 56.400 0.073 0.000 0.804 152 E CB -0.132 29.614 29.700 0.076 0.000 0.745 152 E HN 0.351 nan 8.360 nan 0.000 0.458 153 A N 1.268 124.117 122.820 0.047 0.000 1.902 153 A HA -0.175 4.140 4.320 -0.009 0.000 0.217 153 A C 2.203 179.743 177.584 -0.073 0.000 1.181 153 A CA 1.095 53.116 52.037 -0.025 0.000 0.623 153 A CB -0.687 18.297 19.000 -0.027 0.000 0.818 153 A HN 0.134 nan 8.150 nan 0.000 0.443 154 L N -0.715 120.492 121.223 -0.025 0.000 2.012 154 L HA -0.244 4.090 4.340 -0.009 0.000 0.210 154 L C 2.646 179.634 176.870 0.196 0.000 1.073 154 L CA 1.926 56.797 54.840 0.052 0.000 0.748 154 L CB -0.432 41.642 42.059 0.025 0.000 0.891 154 L HN 0.373 nan 8.230 nan 0.000 0.431 155 K N -0.596 119.946 120.400 0.236 0.000 2.057 155 K HA -0.147 4.167 4.320 -0.009 0.000 0.207 155 K C 2.023 178.656 176.600 0.056 0.000 1.049 155 K CA 1.260 57.621 56.287 0.123 0.000 0.931 155 K CB -0.262 32.263 32.500 0.042 0.000 0.714 155 K HN 0.096 nan 8.250 nan 0.000 0.440 156 V N 1.791 121.732 119.914 0.045 0.000 2.261 156 V HA -0.254 3.861 4.120 -0.009 0.000 0.246 156 V C 2.191 178.307 176.094 0.035 0.000 1.047 156 V CA 1.707 64.026 62.300 0.032 0.000 1.015 156 V CB -0.367 31.475 31.823 0.032 0.000 0.642 156 V HN 0.263 nan 8.190 nan 0.000 0.446 157 I N -0.667 119.912 120.570 0.015 0.000 2.179 157 I HA -0.192 3.973 4.170 -0.009 0.000 0.242 157 I C 2.682 178.854 176.117 0.091 0.000 1.088 157 I CA 1.268 62.589 61.300 0.035 0.000 1.357 157 I CB -0.438 37.535 38.000 -0.045 0.000 1.051 157 I HN 0.176 nan 8.210 nan 0.000 0.409 158 R N 0.833 121.391 120.500 0.096 0.000 2.189 158 R HA -0.068 4.267 4.340 -0.009 0.000 0.223 158 R C 2.420 178.764 176.300 0.072 0.000 1.092 158 R CA 1.437 57.604 56.100 0.111 0.000 0.989 158 R CB -1.039 29.364 30.300 0.171 0.000 0.876 158 R HN 0.510 nan 8.270 nan 0.000 0.457 159 S N -0.428 115.301 115.700 0.049 0.000 2.474 159 S HA -0.005 4.460 4.470 -0.009 0.000 0.235 159 S C 1.861 176.484 174.600 0.038 0.000 0.997 159 S CA 0.728 58.944 58.200 0.026 0.000 0.949 159 S CB -0.134 63.073 63.200 0.011 0.000 0.766 159 S HN 0.263 nan 8.310 nan 0.000 0.517 160 I N 0.100 120.708 120.570 0.062 0.000 3.565 160 I HA 0.282 4.447 4.170 -0.009 0.000 0.287 160 I C -0.024 176.156 176.117 0.105 0.000 1.193 160 I CA 0.178 61.521 61.300 0.073 0.000 1.402 160 I CB 0.445 38.489 38.000 0.074 0.000 1.284 160 I HN 0.189 nan 8.210 nan 0.000 0.454 161 D N 1.194 121.678 120.400 0.140 0.000 2.575 161 D HA 0.226 4.861 4.640 -0.009 0.000 0.250 161 D C -0.247 176.132 176.300 0.133 0.000 1.279 161 D CA -0.205 53.907 54.000 0.187 0.000 0.925 161 D CB 1.492 42.516 40.800 0.374 0.000 1.261 161 D HN -0.020 nan 8.370 nan 0.000 0.567 162 K N 2.890 123.330 120.400 0.066 0.000 2.414 162 K HA 0.109 4.424 4.320 -0.009 0.000 0.204 162 K C 1.219 177.795 176.600 -0.041 0.000 1.026 162 K CA -0.165 56.138 56.287 0.027 0.000 1.108 162 K CB 1.312 33.827 32.500 0.026 0.000 0.855 162 K HN 0.220 nan 8.250 nan 0.000 0.517 163 K N 0.434 120.773 120.400 -0.102 0.000 2.141 163 K HA 0.026 4.341 4.320 -0.009 0.000 0.202 163 K C 0.053 176.419 176.600 -0.389 0.000 1.045 163 K CA 0.630 56.752 56.287 -0.275 0.000 0.971 163 K CB 0.207 32.459 32.500 -0.413 0.000 0.795 163 K HN 0.117 nan 8.250 nan 0.000 0.459 164 H N 0.638 119.574 119.070 -0.223 0.000 2.582 164 H HA 0.132 4.683 4.556 -0.009 0.000 0.345 164 H C -0.630 174.478 175.328 -0.366 0.000 1.104 164 H CA -0.170 55.609 56.048 -0.447 0.000 1.390 164 H CB 1.516 30.753 29.762 -0.876 0.000 1.461 164 H HN -0.003 nan 8.280 nan 0.000 0.551 165 T N 4.088 118.457 114.554 -0.307 0.000 2.870 165 T HA 0.199 4.543 4.350 -0.009 0.000 0.300 165 T C 0.642 175.316 174.700 -0.044 0.000 0.989 165 T CA -0.132 61.875 62.100 -0.156 0.000 1.139 165 T CB 0.107 68.908 68.868 -0.112 0.000 0.920 165 T HN 0.328 nan 8.240 nan 0.000 0.537 166 I N 3.358 123.942 120.570 0.023 0.000 2.437 166 I HA 0.429 4.594 4.170 -0.009 0.000 0.298 166 I C -0.009 176.175 176.117 0.112 0.000 0.984 166 I CA -0.775 60.570 61.300 0.075 0.000 1.214 166 I CB 1.343 39.352 38.000 0.014 0.000 1.365 166 I HN 0.442 nan 8.210 nan 0.000 0.469 167 I N 6.788 127.464 120.570 0.177 0.000 2.362 167 I HA 0.403 4.568 4.170 -0.009 0.000 0.289 167 I C -0.519 175.728 176.117 0.216 0.000 0.994 167 I CA -0.394 61.026 61.300 0.200 0.000 1.158 167 I CB 1.370 39.530 38.000 0.267 0.000 1.315 167 I HN 0.343 nan 8.210 nan 0.000 0.451 168 I N 5.624 126.307 120.570 0.188 0.000 2.382 168 I HA 0.435 4.600 4.170 -0.009 0.000 0.286 168 I C 0.717 176.981 176.117 0.246 0.000 1.002 168 I CA -0.370 61.074 61.300 0.240 0.000 1.135 168 I CB 1.662 39.746 38.000 0.139 0.000 1.288 168 I HN 0.596 nan 8.210 nan 0.000 0.448 169 G N 3.553 112.537 108.800 0.307 0.000 2.557 169 G HA2 0.594 4.548 3.960 -0.009 0.000 0.292 169 G HA3 0.594 4.548 3.960 -0.009 0.000 0.292 169 G C -0.175 174.810 174.900 0.142 0.000 1.237 169 G CA -0.284 44.868 45.100 0.087 0.000 0.978 169 G HN 0.559 nan 8.290 nan 0.000 0.498 170 T N -2.699 111.804 114.554 -0.086 0.000 2.945 170 T HA 0.721 5.066 4.350 -0.009 0.000 0.286 170 T C 0.486 175.020 174.700 -0.276 0.000 1.025 170 T CA 0.029 62.090 62.100 -0.065 0.000 1.039 170 T CB 1.658 70.470 68.868 -0.095 0.000 1.068 170 T HN 0.954 nan 8.240 nan 0.000 0.497 171 A N 0.669 123.371 122.820 -0.196 0.000 2.260 171 A HA 0.531 4.846 4.320 -0.009 0.000 0.278 171 A C 0.473 177.966 177.584 -0.151 0.000 1.269 171 A CA -0.514 51.357 52.037 -0.277 0.000 0.824 171 A CB -0.753 18.189 19.000 -0.098 0.000 1.238 171 A HN 1.072 nan 8.150 nan 0.000 0.507 172 E N -2.338 117.783 120.200 -0.132 0.000 2.297 172 E HA -0.273 4.071 4.350 -0.009 0.000 0.228 172 E C -0.991 175.691 176.600 0.137 0.000 1.213 172 E CA 0.894 57.294 56.400 -0.000 0.000 0.712 172 E CB -1.713 28.017 29.700 0.050 0.000 1.202 172 E HN 0.724 nan 8.360 nan 0.000 0.376 173 W N -2.170 119.063 121.300 -0.111 0.000 2.279 173 W HA -0.264 4.391 4.660 -0.008 0.000 0.275 173 W C 1.381 177.803 176.519 -0.160 0.000 1.083 173 W CA 1.183 58.441 57.345 -0.145 0.000 0.504 173 W CB -1.913 27.431 29.460 -0.193 0.000 2.112 173 W HN 0.892 nan 8.180 nan 0.000 1.261 174 G N -0.831 107.931 108.800 -0.063 0.000 2.147 174 G HA2 0.066 4.021 3.960 -0.009 0.000 0.244 174 G HA3 0.066 4.021 3.960 -0.009 0.000 0.244 174 G C 0.670 175.516 174.900 -0.090 0.000 1.005 174 G CA 0.211 45.196 45.100 -0.193 0.000 0.713 174 G HN 1.119 nan 8.290 nan 0.000 0.515 175 G N -0.899 107.909 108.800 0.014 0.000 2.695 175 G HA2 0.644 4.599 3.960 -0.009 0.000 0.213 175 G HA3 0.644 4.599 3.960 -0.009 0.000 0.213 175 G C 1.208 176.128 174.900 0.034 0.000 1.406 175 G CA -0.209 44.932 45.100 0.068 0.000 1.049 175 G HN 0.356 nan 8.290 nan 0.000 0.573 176 I N 0.702 121.310 120.570 0.063 0.000 2.716 176 I HA -0.077 4.087 4.170 -0.009 0.000 0.259 176 I C 3.026 179.129 176.117 -0.024 0.000 1.172 176 I CA 1.245 62.570 61.300 0.042 0.000 1.478 176 I CB -0.014 38.034 38.000 0.079 0.000 1.104 176 I HN 0.499 nan 8.210 nan 0.000 0.439 177 S N 1.895 117.576 115.700 -0.032 0.000 2.387 177 S HA -0.195 4.270 4.470 -0.009 0.000 0.230 177 S C 1.887 176.485 174.600 -0.005 0.000 1.035 177 S CA 1.267 59.442 58.200 -0.041 0.000 1.014 177 S CB -0.402 62.781 63.200 -0.029 0.000 0.836 177 S HN 0.418 nan 8.310 nan 0.000 0.466 178 A N 0.134 122.956 122.820 0.002 0.000 2.423 178 A HA 0.582 4.897 4.320 -0.009 0.000 0.246 178 A C 1.638 179.224 177.584 0.004 0.000 1.278 178 A CA -0.069 51.979 52.037 0.019 0.000 0.903 178 A CB -0.358 18.652 19.000 0.016 0.000 0.997 178 A HN 0.445 nan 8.150 nan 0.000 0.510 179 L N -0.019 121.183 121.223 -0.036 0.000 2.046 179 L HA -0.076 4.259 4.340 -0.009 0.000 0.208 179 L C 2.001 178.763 176.870 -0.179 0.000 1.077 179 L CA 2.524 57.226 54.840 -0.231 0.000 0.747 179 L CB -0.351 41.534 42.059 -0.290 0.000 0.896 179 L HN 0.417 nan 8.230 nan 0.000 0.432 180 E N -0.236 120.027 120.200 0.105 0.000 2.204 180 E HA -0.199 4.145 4.350 -0.009 0.000 0.195 180 E C 2.019 178.759 176.600 0.235 0.000 0.990 180 E CA 1.219 57.777 56.400 0.263 0.000 0.821 180 E CB -0.034 29.856 29.700 0.316 0.000 0.750 180 E HN 0.478 nan 8.360 nan 0.000 0.477 181 K N -0.560 119.932 120.400 0.154 0.000 2.365 181 K HA 0.035 4.349 4.320 -0.009 0.000 0.197 181 K C 0.168 176.857 176.600 0.149 0.000 1.042 181 K CA -0.183 56.186 56.287 0.137 0.000 0.987 181 K CB 0.081 32.645 32.500 0.105 0.000 0.779 181 K HN 0.080 nan 8.250 nan 0.000 0.484 182 L N 1.263 122.583 121.223 0.161 0.000 2.455 182 L HA 0.049 4.383 4.340 -0.009 0.000 0.272 182 L C -0.365 176.642 176.870 0.228 0.000 1.174 182 L CA 0.612 55.555 54.840 0.173 0.000 0.869 182 L CB 1.109 43.230 42.059 0.104 0.000 1.130 182 L HN -0.189 nan 8.230 nan 0.000 0.474 183 S N 4.552 120.312 115.700 0.100 0.000 2.596 183 S HA 0.664 5.128 4.470 -0.009 0.000 0.318 183 S C -1.003 173.571 174.600 -0.043 0.000 1.097 183 S CA -0.695 57.534 58.200 0.048 0.000 1.080 183 S CB 0.829 64.034 63.200 0.008 0.000 0.991 183 S HN 0.446 nan 8.310 nan 0.000 0.471 184 V N 7.197 127.086 119.914 -0.042 0.000 2.370 184 V HA 0.433 4.547 4.120 -0.009 0.000 0.283 184 V C -2.165 173.774 176.094 -0.257 0.000 1.023 184 V CA -1.963 60.243 62.300 -0.156 0.000 0.857 184 V CB 1.034 32.798 31.823 -0.099 0.000 0.985 184 V HN 0.729 nan 8.190 nan 0.000 0.443 185 P HA 0.082 nan 4.420 nan 0.000 0.262 185 P C 0.817 177.743 177.300 -0.624 0.000 1.182 185 P CA -0.075 62.661 63.100 -0.608 0.000 0.761 185 P CB 0.533 31.501 31.700 -1.221 0.000 0.795 186 K N 2.977 123.185 120.400 -0.321 0.000 2.152 186 K HA -0.134 4.181 4.320 -0.009 0.000 0.206 186 K C 1.817 178.348 176.600 -0.115 0.000 1.048 186 K CA 1.499 57.689 56.287 -0.162 0.000 0.933 186 K CB -0.336 32.145 32.500 -0.032 0.000 0.721 186 K HN 0.735 nan 8.250 nan 0.000 0.447 187 W N 2.156 123.443 121.300 -0.020 0.000 2.595 187 W HA 0.014 4.669 4.660 -0.009 0.000 0.257 187 W C 0.343 176.851 176.519 -0.019 0.000 1.267 187 W CA -0.294 57.040 57.345 -0.018 0.000 1.300 187 W CB -0.576 28.873 29.460 -0.019 0.000 1.120 187 W HN -0.076 nan 8.180 nan 0.000 0.618 188 E N 2.588 122.535 120.200 -0.421 0.000 2.194 188 E HA 0.116 4.460 4.350 -0.009 0.000 0.284 188 E C 0.275 176.777 176.600 -0.164 0.000 1.035 188 E CA 0.069 56.285 56.400 -0.306 0.000 0.836 188 E CB 0.884 30.208 29.700 -0.627 0.000 1.070 188 E HN 0.100 nan 8.360 nan 0.000 0.401 189 K N 3.624 123.990 120.400 -0.056 0.000 2.483 189 K HA 0.167 4.482 4.320 -0.009 0.000 0.206 189 K C 0.076 176.658 176.600 -0.031 0.000 1.086 189 K CA -0.221 56.046 56.287 -0.034 0.000 1.052 189 K CB 0.472 32.976 32.500 0.007 0.000 0.904 189 K HN 0.215 nan 8.250 nan 0.000 0.557 190 N N 1.374 120.048 118.700 -0.044 0.000 2.679 190 N HA 0.137 4.871 4.740 -0.009 0.000 0.302 190 N C -1.667 173.812 175.510 -0.051 0.000 1.941 190 N CA -0.033 52.990 53.050 -0.045 0.000 0.875 190 N CB 0.748 39.211 38.487 -0.041 0.000 1.278 190 N HN -0.144 nan 8.380 nan 0.000 0.490 191 S N 0.175 115.835 115.700 -0.066 0.000 2.542 191 S HA 0.624 5.089 4.470 -0.009 0.000 0.293 191 S C -0.477 174.086 174.600 -0.061 0.000 1.089 191 S CA -0.540 57.632 58.200 -0.047 0.000 0.961 191 S CB 1.524 64.686 63.200 -0.063 0.000 1.062 191 S HN 0.229 nan 8.310 nan 0.000 0.483 192 I N 1.973 122.536 120.570 -0.012 0.000 2.433 192 I HA 0.403 4.567 4.170 -0.009 0.000 0.292 192 I C -0.685 175.458 176.117 0.044 0.000 1.001 192 I CA -0.920 60.363 61.300 -0.028 0.000 1.119 192 I CB 1.849 39.827 38.000 -0.036 0.000 1.289 192 I HN 0.241 nan 8.210 nan 0.000 0.438 193 V N 4.623 124.562 119.914 0.041 0.000 2.498 193 V HA 0.233 4.348 4.120 -0.009 0.000 0.279 193 V C 0.371 176.483 176.094 0.029 0.000 1.048 193 V CA -0.071 62.264 62.300 0.058 0.000 0.967 193 V CB 1.407 33.278 31.823 0.080 0.000 0.988 193 V HN 0.753 nan 8.190 nan 0.000 0.473 194 T N 6.217 120.803 114.554 0.052 0.000 2.855 194 T HA 0.748 5.093 4.350 -0.009 0.000 0.281 194 T C -0.695 173.954 174.700 -0.085 0.000 1.007 194 T CA -0.309 61.810 62.100 0.031 0.000 1.009 194 T CB 0.538 69.501 68.868 0.158 0.000 0.983 194 T HN 0.436 nan 8.240 nan 0.000 0.455 195 I N 3.406 123.920 120.570 -0.093 0.000 2.608 195 I HA 0.395 4.560 4.170 -0.009 0.000 0.295 195 I C -0.340 175.872 176.117 0.158 0.000 1.049 195 I CA -0.970 60.293 61.300 -0.062 0.000 1.063 195 I CB 2.229 40.165 38.000 -0.107 0.000 1.248 195 I HN 0.696 nan 8.210 nan 0.000 0.424 196 H N 4.645 123.758 119.070 0.071 0.000 2.504 196 H HA 0.298 4.849 4.556 -0.009 0.000 0.322 196 H C -1.568 173.899 175.328 0.232 0.000 1.055 196 H CA -0.636 55.493 56.048 0.136 0.000 1.231 196 H CB 1.662 31.537 29.762 0.188 0.000 1.417 196 H HN 0.465 nan 8.280 nan 0.000 0.472 197 Y N 3.556 123.959 120.300 0.171 0.000 2.345 197 Y HA 0.144 4.688 4.550 -0.009 0.000 0.331 197 Y C -1.105 174.918 175.900 0.206 0.000 0.959 197 Y CA -0.602 57.654 58.100 0.260 0.000 1.204 197 Y CB 0.436 39.102 38.460 0.343 0.000 1.135 197 Y HN 0.655 nan 8.280 nan 0.000 0.477 198 Y N 2.496 122.827 120.300 0.052 0.000 2.719 198 Y HA 0.285 4.830 4.550 -0.009 0.000 0.251 198 Y C -0.038 175.866 175.900 0.007 0.000 1.159 198 Y CA -0.794 57.402 58.100 0.160 0.000 1.166 198 Y CB 0.130 38.723 38.460 0.221 0.000 1.219 198 Y HN 0.493 nan 8.280 nan 0.000 0.551 199 N N 2.306 120.866 118.700 -0.234 0.000 2.529 199 N HA 0.218 4.952 4.740 -0.009 0.000 0.278 199 N C -2.842 172.887 175.510 0.365 0.000 1.146 199 N CA -1.864 51.160 53.050 -0.043 0.000 0.980 199 N CB 0.676 39.035 38.487 -0.215 0.000 1.124 199 N HN -0.059 nan 8.380 nan 0.000 0.458 200 P HA 0.107 nan 4.420 nan 0.000 0.276 200 P C 0.525 177.897 177.300 0.120 0.000 1.235 200 P CA -0.332 62.887 63.100 0.198 0.000 0.772 200 P CB 0.380 32.221 31.700 0.235 0.000 0.871 201 F N 3.715 123.610 119.950 -0.092 0.000 2.126 201 F HA -0.201 4.321 4.527 -0.009 0.000 0.299 201 F C 1.776 177.415 175.800 -0.269 0.000 1.096 201 F CA 1.720 59.628 58.000 -0.153 0.000 1.255 201 F CB -0.129 38.706 39.000 -0.275 0.000 0.997 201 F HN 0.353 nan 8.300 nan 0.000 0.479 202 E N -0.636 119.339 120.200 -0.374 0.000 2.153 202 E HA -0.238 4.106 4.350 -0.009 0.000 0.194 202 E C 2.010 178.448 176.600 -0.270 0.000 0.988 202 E CA 1.316 57.197 56.400 -0.864 0.000 0.811 202 E CB -0.492 28.505 29.700 -1.171 0.000 0.746 202 E HN 0.545 nan 8.360 nan 0.000 0.466 203 F N 2.039 121.853 119.950 -0.227 0.000 2.074 203 F HA -0.176 4.346 4.527 -0.009 0.000 0.293 203 F C 2.697 178.370 175.800 -0.212 0.000 1.116 203 F CA 2.040 59.960 58.000 -0.134 0.000 1.212 203 F CB -0.748 38.211 39.000 -0.069 0.000 0.998 203 F HN -0.065 nan 8.300 nan 0.000 0.471 204 T N -2.702 111.566 114.554 -0.476 0.000 2.915 204 T HA -0.191 4.154 4.350 -0.009 0.000 0.269 204 T C 1.184 175.556 174.700 -0.547 0.000 1.071 204 T CA 1.946 63.667 62.100 -0.631 0.000 1.132 204 T CB -0.774 67.867 68.868 -0.378 0.000 0.878 204 T HN 0.485 nan 8.240 nan 0.000 0.479 205 H N 1.533 120.255 119.070 -0.580 0.000 2.592 205 H HA 0.300 4.850 4.556 -0.009 0.000 0.279 205 H C 0.485 175.660 175.328 -0.256 0.000 1.089 205 H CA -0.596 55.116 56.048 -0.560 0.000 1.150 205 H CB -0.002 29.114 29.762 -1.076 0.000 1.575 205 H HN 0.652 nan 8.280 nan 0.000 0.547 206 Q N 0.538 120.317 119.800 -0.035 0.000 2.269 206 Q HA 0.076 4.411 4.340 -0.009 0.000 0.300 206 Q C 0.858 176.833 176.000 -0.043 0.000 1.070 206 Q CA 0.772 56.635 55.803 0.099 0.000 0.957 206 Q CB 0.473 29.240 28.738 0.049 0.000 1.131 206 Q HN 0.440 nan 8.270 nan 0.000 0.377 207 G N 1.781 110.508 108.800 -0.121 0.000 2.189 207 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.267 207 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.267 207 G C 0.344 175.113 174.900 -0.219 0.000 0.975 207 G CA -0.011 45.002 45.100 -0.146 0.000 0.644 207 G HN 1.308 nan 8.290 nan 0.000 0.537 208 A N 0.030 122.553 122.820 -0.496 0.000 2.505 208 A HA 0.550 4.865 4.320 -0.009 0.000 0.271 208 A C 1.276 178.288 177.584 -0.953 0.000 1.112 208 A CA 1.284 52.605 52.037 -1.193 0.000 0.781 208 A CB 0.093 18.137 19.000 -1.594 0.000 1.059 208 A HN 0.500 nan 8.150 nan 0.000 0.508 209 E N 1.758 121.585 120.200 -0.622 0.000 2.118 209 E HA -0.217 4.127 4.350 -0.009 0.000 0.195 209 E C 1.267 177.767 176.600 -0.167 0.000 0.992 209 E CA 2.366 58.632 56.400 -0.222 0.000 0.804 209 E CB -0.232 29.488 29.700 0.033 0.000 0.741 209 E HN 1.029 nan 8.360 nan 0.000 0.458 210 W N -0.413 120.796 121.300 -0.151 0.000 3.292 210 W HA 0.326 4.981 4.660 -0.009 0.000 0.263 210 W C -0.539 175.911 176.519 -0.115 0.000 1.318 210 W CA -0.239 57.027 57.345 -0.131 0.000 1.663 210 W CB 0.029 29.403 29.460 -0.142 0.000 1.114 210 W HN -0.304 nan 8.180 nan 0.000 0.706 211 V N 2.263 121.879 119.914 -0.497 0.000 2.407 211 V HA 0.116 4.231 4.120 -0.009 0.000 0.291 211 V C 0.178 176.100 176.094 -0.288 0.000 1.018 211 V CA -1.392 60.698 62.300 -0.349 0.000 0.842 211 V CB 1.263 32.866 31.823 -0.366 0.000 0.996 211 V HN 0.123 nan 8.190 nan 0.000 0.426 212 E N 3.576 123.659 120.200 -0.196 0.000 2.465 212 E HA 0.282 4.627 4.350 -0.009 0.000 0.260 212 E C 1.212 177.635 176.600 -0.295 0.000 0.980 212 E CA 0.959 57.241 56.400 -0.198 0.000 0.927 212 E CB 0.480 30.103 29.700 -0.128 0.000 0.934 212 E HN 1.138 nan 8.360 nan 0.000 0.459 213 G N 3.367 111.965 108.800 -0.336 0.000 2.249 213 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.273 213 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.273 213 G C 0.711 175.074 174.900 -0.896 0.000 1.036 213 G CA 0.856 45.686 45.100 -0.450 0.000 0.824 213 G HN 0.704 nan 8.290 nan 0.000 0.504 214 S N -1.308 113.851 115.700 -0.902 0.000 2.496 214 S HA 0.082 4.547 4.470 -0.009 0.000 0.224 214 S C 1.613 175.711 174.600 -0.836 0.000 0.996 214 S CA 1.145 58.590 58.200 -1.257 0.000 0.927 214 S CB 0.030 62.824 63.200 -0.677 0.000 0.774 214 S HN 0.605 nan 8.310 nan 0.000 0.524 215 E N 1.479 121.351 120.200 -0.546 0.000 2.268 215 E HA -0.074 4.271 4.350 -0.009 0.000 0.195 215 E C 1.873 178.298 176.600 -0.291 0.000 0.995 215 E CA 0.566 56.772 56.400 -0.324 0.000 0.836 215 E CB -0.137 29.424 29.700 -0.232 0.000 0.763 215 E HN 0.566 nan 8.360 nan 0.000 0.491 216 K N 0.312 120.445 120.400 -0.445 0.000 2.360 216 K HA -0.153 4.162 4.320 -0.009 0.000 0.201 216 K C 0.780 177.358 176.600 -0.036 0.000 1.046 216 K CA 0.972 57.092 56.287 -0.277 0.000 0.940 216 K CB 0.115 32.414 32.500 -0.336 0.000 0.748 216 K HN 0.240 nan 8.250 nan 0.000 0.465 217 W N 0.817 122.095 121.300 -0.037 0.000 3.177 217 W HA 0.228 4.883 4.660 -0.009 0.000 0.309 217 W C 0.262 176.765 176.519 -0.027 0.000 1.224 217 W CA -0.633 56.700 57.345 -0.021 0.000 1.718 217 W CB -0.644 28.799 29.460 -0.028 0.000 1.078 217 W HN -0.114 nan 8.180 nan 0.000 0.618 218 L N 1.094 122.377 121.223 0.100 0.000 2.543 218 L HA 0.197 4.531 4.340 -0.009 0.000 0.285 218 L C 1.700 178.606 176.870 0.060 0.000 1.236 218 L CA 1.777 56.641 54.840 0.039 0.000 0.871 218 L CB 0.005 42.049 42.059 -0.024 0.000 1.121 218 L HN 0.408 nan 8.230 nan 0.000 0.501 219 G N 2.027 110.857 108.800 0.051 0.000 2.184 219 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.264 219 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.264 219 G C 0.358 175.328 174.900 0.117 0.000 0.975 219 G CA 0.325 45.465 45.100 0.067 0.000 0.642 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 R N 1.102 121.699 120.500 0.162 0.000 2.522 220 R HA 0.551 4.885 4.340 -0.009 0.000 0.284 220 R C 0.607 177.119 176.300 0.355 0.000 1.032 220 R CA 0.543 56.786 56.100 0.239 0.000 1.049 220 R CB 0.269 30.741 30.300 0.286 0.000 0.956 220 R HN 0.413 nan 8.270 nan 0.000 0.422 221 K N 2.882 123.444 120.400 0.270 0.000 2.258 221 K HA 0.449 4.764 4.320 -0.009 0.000 0.236 221 K C -1.311 175.325 176.600 0.061 0.000 1.008 221 K CA -0.729 55.703 56.287 0.241 0.000 0.869 221 K CB 1.599 34.170 32.500 0.119 0.000 1.171 221 K HN 0.544 nan 8.250 nan 0.000 0.447 222 W N -1.073 120.048 121.300 -0.298 0.000 3.138 222 W HA 0.460 5.114 4.660 -0.009 0.000 0.331 222 W C 0.097 176.475 176.519 -0.235 0.000 1.166 222 W CA 0.010 57.071 57.345 -0.474 0.000 1.212 222 W CB 1.912 30.707 29.460 -1.109 0.000 1.399 222 W HN 0.740 nan 8.180 nan 0.000 0.514 223 G N 1.865 110.140 108.800 -0.874 0.000 3.254 223 G HA2 -0.049 3.906 3.960 -0.009 0.000 0.219 223 G HA3 -0.049 3.906 3.960 -0.009 0.000 0.219 223 G C 0.109 174.589 174.900 -0.700 0.000 0.964 223 G CA -0.043 44.643 45.100 -0.690 0.000 0.823 223 G HN 0.974 nan 8.290 nan 0.000 0.579 224 S N 0.951 116.250 115.700 -0.668 0.000 2.576 224 S HA 0.444 4.909 4.470 -0.009 0.000 0.272 224 S C -0.673 173.625 174.600 -0.505 0.000 1.352 224 S CA 0.146 58.069 58.200 -0.462 0.000 1.021 224 S CB 1.861 64.846 63.200 -0.359 0.000 0.887 224 S HN -0.026 nan 8.310 nan 0.000 0.542 225 P HA -0.048 nan 4.420 nan 0.000 0.218 225 P C 0.715 177.805 177.300 -0.351 0.000 1.148 225 P CA 1.335 64.255 63.100 -0.300 0.000 0.822 225 P CB -0.081 31.501 31.700 -0.198 0.000 0.784 226 D N -1.075 119.105 120.400 -0.367 0.000 2.097 226 D HA -0.159 4.476 4.640 -0.009 0.000 0.195 226 D C 1.562 177.501 176.300 -0.602 0.000 0.989 226 D CA 1.148 54.870 54.000 -0.462 0.000 0.827 226 D CB -0.363 40.239 40.800 -0.328 0.000 0.966 226 D HN 0.019 nan 8.370 nan 0.000 0.456 227 D N 0.159 120.229 120.400 -0.550 0.000 2.106 227 D HA -0.194 4.440 4.640 -0.009 0.000 0.191 227 D C 2.128 178.157 176.300 -0.452 0.000 0.997 227 D CA 1.036 54.681 54.000 -0.591 0.000 0.834 227 D CB -0.401 39.539 40.800 -1.433 0.000 0.956 227 D HN 0.399 nan 8.370 nan 0.000 0.448 228 Q N 0.242 119.644 119.800 -0.663 0.000 2.050 228 Q HA -0.168 4.167 4.340 -0.009 0.000 0.202 228 Q C 2.187 178.090 176.000 -0.163 0.000 0.980 228 Q CA 1.273 56.744 55.803 -0.553 0.000 0.840 228 Q CB -0.118 28.274 28.738 -0.577 0.000 0.898 228 Q HN 0.251 nan 8.270 nan 0.000 0.424 229 K N 0.431 120.705 120.400 -0.210 0.000 2.020 229 K HA -0.245 4.070 4.320 -0.009 0.000 0.212 229 K C 1.747 178.347 176.600 0.001 0.000 1.050 229 K CA 1.845 58.060 56.287 -0.120 0.000 0.929 229 K CB -0.137 32.230 32.500 -0.221 0.000 0.714 229 K HN 0.394 nan 8.250 nan 0.000 0.443 230 H N 0.063 119.145 119.070 0.020 0.000 2.321 230 H HA -0.126 4.425 4.556 -0.009 0.000 0.300 230 H C 2.252 177.653 175.328 0.122 0.000 1.087 230 H CA 1.400 57.493 56.048 0.075 0.000 1.319 230 H CB -0.008 29.800 29.762 0.078 0.000 1.379 230 H HN 0.158 nan 8.280 nan 0.000 0.501 231 L N 0.619 121.993 121.223 0.252 0.000 2.046 231 L HA -0.176 4.158 4.340 -0.009 0.000 0.208 231 L C 2.090 178.913 176.870 -0.078 0.000 1.077 231 L CA 1.167 56.071 54.840 0.106 0.000 0.747 231 L CB -0.196 41.933 42.059 0.116 0.000 0.896 231 L HN 0.291 nan 8.230 nan 0.000 0.432 232 I N -0.385 120.229 120.570 0.072 0.000 2.226 232 I HA -0.312 3.853 4.170 -0.009 0.000 0.245 232 I C 2.370 178.590 176.117 0.172 0.000 1.100 232 I CA 1.459 62.817 61.300 0.097 0.000 1.374 232 I CB -0.309 37.770 38.000 0.132 0.000 1.057 232 I HN 0.344 nan 8.210 nan 0.000 0.413 233 E N 0.616 120.931 120.200 0.191 0.000 2.077 233 E HA -0.229 4.116 4.350 -0.009 0.000 0.193 233 E C 2.073 178.857 176.600 0.307 0.000 0.989 233 E CA 1.181 57.720 56.400 0.231 0.000 0.800 233 E CB -0.074 29.757 29.700 0.218 0.000 0.746 233 E HN 0.527 nan 8.360 nan 0.000 0.452 234 E N 0.008 120.401 120.200 0.322 0.000 2.110 234 E HA -0.160 4.185 4.350 -0.009 0.000 0.193 234 E C 1.818 178.798 176.600 0.633 0.000 0.988 234 E CA 0.723 57.377 56.400 0.423 0.000 0.804 234 E CB -0.074 29.907 29.700 0.468 0.000 0.745 234 E HN 0.194 nan 8.360 nan 0.000 0.458 235 F N 1.624 121.733 119.950 0.264 0.000 2.259 235 F HA -0.059 4.463 4.527 -0.009 0.000 0.298 235 F C 2.009 178.014 175.800 0.341 0.000 1.088 235 F CA 0.535 58.725 58.000 0.316 0.000 1.358 235 F CB -0.587 38.458 39.000 0.075 0.000 1.040 235 F HN -0.027 nan 8.300 nan 0.000 0.505 236 N N -0.035 118.928 118.700 0.438 0.000 2.120 236 N HA -0.226 4.509 4.740 -0.009 0.000 0.188 236 N C 1.937 177.659 175.510 0.353 0.000 1.024 236 N CA 1.063 54.306 53.050 0.321 0.000 0.852 236 N CB -0.988 37.645 38.487 0.243 0.000 1.003 236 N HN 0.271 nan 8.380 nan 0.000 0.424 237 F N 1.760 121.870 119.950 0.267 0.000 2.095 237 F HA -0.110 4.411 4.527 -0.009 0.000 0.298 237 F C 2.104 178.067 175.800 0.273 0.000 1.104 237 F CA 1.259 59.405 58.000 0.244 0.000 1.232 237 F CB -0.246 38.885 39.000 0.219 0.000 0.987 237 F HN -0.075 nan 8.300 nan 0.000 0.475 238 I N 0.173 121.033 120.570 0.484 0.000 2.179 238 I HA -0.282 3.882 4.170 -0.009 0.000 0.242 238 I C 2.476 178.787 176.117 0.325 0.000 1.088 238 I CA 1.870 63.350 61.300 0.301 0.000 1.357 238 I CB -0.705 37.389 38.000 0.156 0.000 1.051 238 I HN 0.253 nan 8.210 nan 0.000 0.409 239 E N 0.892 121.378 120.200 0.476 0.000 2.110 239 E HA -0.292 4.053 4.350 -0.009 0.000 0.193 239 E C 2.024 178.779 176.600 0.258 0.000 0.988 239 E CA 1.354 58.021 56.400 0.445 0.000 0.804 239 E CB 0.113 30.034 29.700 0.367 0.000 0.745 239 E HN 0.404 nan 8.360 nan 0.000 0.458 240 E N 0.114 120.420 120.200 0.177 0.000 2.023 240 E HA -0.236 4.109 4.350 -0.009 0.000 0.196 240 E C 1.677 178.313 176.600 0.060 0.000 1.003 240 E CA 1.866 58.315 56.400 0.081 0.000 0.809 240 E CB -0.592 29.124 29.700 0.025 0.000 0.755 240 E HN 0.435 nan 8.360 nan 0.000 0.449 241 W N 0.724 121.921 121.300 -0.171 0.000 2.321 241 W HA -0.263 4.391 4.660 -0.009 0.000 0.306 241 W C 2.752 179.240 176.519 -0.052 0.000 1.217 241 W CA 2.402 59.648 57.345 -0.166 0.000 1.257 241 W CB -0.721 28.585 29.460 -0.255 0.000 1.145 241 W HN 0.177 nan 8.180 nan 0.000 0.509 242 S N 0.192 116.103 115.700 0.351 0.000 2.370 242 S HA -0.244 4.220 4.470 -0.009 0.000 0.226 242 S C 1.861 176.520 174.600 0.098 0.000 1.033 242 S CA 1.935 60.297 58.200 0.271 0.000 1.011 242 S CB -0.374 63.030 63.200 0.340 0.000 0.852 242 S HN 0.366 nan 8.310 nan 0.000 0.457 243 K N 0.689 121.138 120.400 0.083 0.000 2.057 243 K HA -0.051 4.263 4.320 -0.009 0.000 0.206 243 K C 2.386 178.949 176.600 -0.061 0.000 1.050 243 K CA 1.293 57.598 56.287 0.031 0.000 0.935 243 K CB -0.210 32.311 32.500 0.035 0.000 0.715 243 K HN 0.362 nan 8.250 nan 0.000 0.439 244 K N 0.929 121.250 120.400 -0.132 0.000 2.097 244 K HA -0.109 4.206 4.320 -0.009 0.000 0.206 244 K C 1.331 177.763 176.600 -0.280 0.000 1.049 244 K CA 1.352 57.523 56.287 -0.195 0.000 0.933 244 K CB 0.134 32.499 32.500 -0.225 0.000 0.717 244 K HN 0.104 nan 8.250 nan 0.000 0.442 245 N N 0.641 119.076 118.700 -0.442 0.000 2.254 245 N HA 0.011 4.746 4.740 -0.009 0.000 0.190 245 N C -0.687 174.662 175.510 -0.268 0.000 1.107 245 N CA 0.230 52.975 53.050 -0.508 0.000 0.869 245 N CB 0.607 38.439 38.487 -1.092 0.000 0.983 245 N HN 0.105 nan 8.380 nan 0.000 0.487 246 K N 1.137 121.467 120.400 -0.117 0.000 3.244 246 K HA -0.153 4.162 4.320 -0.009 0.000 0.270 246 K C -0.845 175.827 176.600 0.121 0.000 1.016 246 K CA 0.559 56.903 56.287 0.095 0.000 0.754 246 K CB -0.707 31.837 32.500 0.073 0.000 1.326 246 K HN 0.120 nan 8.250 nan 0.000 0.465 247 R N -0.186 120.352 120.500 0.063 0.000 2.480 247 R HA 0.368 4.702 4.340 -0.009 0.000 0.306 247 R C -2.689 173.559 176.300 -0.086 0.000 0.958 247 R CA -2.531 53.549 56.100 -0.034 0.000 0.861 247 R CB 1.163 31.509 30.300 0.077 0.000 1.171 247 R HN -0.071 nan 8.270 nan 0.000 0.445 248 P HA 0.178 nan 4.420 nan 0.000 0.269 248 P C -0.157 177.061 177.300 -0.137 0.000 1.215 248 P CA -0.191 62.651 63.100 -0.430 0.000 0.780 248 P CB 0.637 31.914 31.700 -0.706 0.000 0.898 249 I N 2.231 122.734 120.570 -0.111 0.000 2.441 249 I HA 0.293 4.458 4.170 -0.009 0.000 0.295 249 I C -0.682 175.348 176.117 -0.145 0.000 0.994 249 I CA -0.725 60.394 61.300 -0.301 0.000 1.144 249 I CB 1.190 38.629 38.000 -0.935 0.000 1.314 249 I HN 0.371 nan 8.210 nan 0.000 0.445 250 Y N 6.792 126.956 120.300 -0.227 0.000 2.329 250 Y HA 0.450 4.994 4.550 -0.009 0.000 0.328 250 Y C -0.565 175.334 175.900 -0.002 0.000 0.992 250 Y CA -1.458 56.606 58.100 -0.060 0.000 1.151 250 Y CB 1.142 39.582 38.460 -0.034 0.000 1.150 250 Y HN 0.294 nan 8.280 nan 0.000 0.450 251 I N 6.704 127.252 120.570 -0.036 0.000 2.278 251 I HA 0.145 4.310 4.170 -0.009 0.000 0.300 251 I C 1.491 177.500 176.117 -0.180 0.000 1.174 251 I CA 0.346 61.611 61.300 -0.059 0.000 1.347 251 I CB -0.178 37.849 38.000 0.045 0.000 1.473 251 I HN 1.012 nan 8.210 nan 0.000 0.595 252 G N 5.516 114.022 108.800 -0.489 0.000 2.471 252 G HA2 -0.100 3.855 3.960 -0.009 0.000 0.219 252 G HA3 -0.100 3.855 3.960 -0.009 0.000 0.219 252 G C 0.593 175.389 174.900 -0.173 0.000 1.125 252 G CA 0.263 44.979 45.100 -0.640 0.000 0.775 252 G HN 0.568 nan 8.290 nan 0.000 0.548 253 E N -1.257 118.830 120.200 -0.188 0.000 2.331 253 E HA 0.551 4.896 4.350 -0.009 0.000 0.275 253 E C -1.498 175.084 176.600 -0.030 0.000 0.895 253 E CA -0.869 55.425 56.400 -0.176 0.000 0.753 253 E CB 2.444 31.800 29.700 -0.574 0.000 1.216 253 E HN 0.230 nan 8.360 nan 0.000 0.434 254 F N -0.634 119.165 119.950 -0.251 0.000 2.708 254 F HA 0.808 5.330 4.527 -0.009 0.000 0.309 254 F C -0.623 175.154 175.800 -0.038 0.000 1.120 254 F CA -0.554 57.278 58.000 -0.280 0.000 0.978 254 F CB 1.550 40.634 39.000 0.140 0.000 1.283 254 F HN 0.604 nan 8.300 nan 0.000 0.439 255 G N 0.555 109.426 108.800 0.119 0.000 2.340 255 G HA2 0.673 4.627 3.960 -0.009 0.000 0.298 255 G HA3 0.673 4.627 3.960 -0.009 0.000 0.298 255 G C -2.443 172.626 174.900 0.281 0.000 1.498 255 G CA -0.316 44.922 45.100 0.231 0.000 0.847 255 G HN 1.568 nan 8.290 nan 0.000 0.594 256 A N 0.034 123.021 122.820 0.279 0.000 2.342 256 A HA 0.729 5.043 4.320 -0.009 0.000 0.323 256 A C -0.797 176.764 177.584 -0.038 0.000 1.125 256 A CA -0.639 51.361 52.037 -0.063 0.000 0.785 256 A CB 1.355 20.183 19.000 -0.288 0.000 1.221 256 A HN 1.525 nan 8.150 nan 0.000 0.463 257 Y N 2.245 122.237 120.300 -0.514 0.000 2.480 257 Y HA 0.135 4.679 4.550 -0.009 0.000 0.338 257 Y C 2.061 177.663 175.900 -0.497 0.000 1.220 257 Y CA 0.182 57.777 58.100 -0.841 0.000 1.430 257 Y CB 0.786 38.748 38.460 -0.831 0.000 1.311 257 Y HN 0.864 nan 8.280 nan 0.000 0.575 258 R N 2.551 122.474 120.500 -0.961 0.000 2.211 258 R HA -0.181 4.154 4.340 -0.009 0.000 0.240 258 R C 1.057 177.024 176.300 -0.555 0.000 1.144 258 R CA 2.098 57.803 56.100 -0.658 0.000 0.992 258 R CB -0.279 29.636 30.300 -0.642 0.000 0.869 258 R HN 0.622 nan 8.270 nan 0.000 0.462 259 K N 0.683 120.665 120.400 -0.696 0.000 2.366 259 K HA 0.127 4.442 4.320 -0.009 0.000 0.198 259 K C 0.716 177.166 176.600 -0.251 0.000 1.044 259 K CA 0.455 56.506 56.287 -0.393 0.000 0.973 259 K CB 0.183 32.502 32.500 -0.302 0.000 0.767 259 K HN 0.277 nan 8.250 nan 0.000 0.475 260 A N 3.307 125.947 122.820 -0.300 0.000 2.498 260 A HA -0.026 4.289 4.320 -0.009 0.000 0.239 260 A C 0.024 177.556 177.584 -0.087 0.000 1.068 260 A CA -0.378 51.511 52.037 -0.246 0.000 0.766 260 A CB 0.037 18.711 19.000 -0.543 0.000 1.003 260 A HN 0.393 nan 8.150 nan 0.000 0.497 261 D N 2.146 122.562 120.400 0.028 0.000 2.488 261 D HA -0.077 4.558 4.640 -0.009 0.000 0.238 261 D C 0.944 177.300 176.300 0.095 0.000 1.138 261 D CA -0.223 53.812 54.000 0.058 0.000 0.873 261 D CB 0.723 41.578 40.800 0.091 0.000 1.183 261 D HN 0.470 nan 8.370 nan 0.000 0.458 262 L N 2.130 123.389 121.223 0.060 0.000 2.079 262 L HA -0.220 4.115 4.340 -0.009 0.000 0.210 262 L C 2.605 179.551 176.870 0.126 0.000 1.081 262 L CA 1.754 56.639 54.840 0.075 0.000 0.752 262 L CB -0.347 41.737 42.059 0.043 0.000 0.896 262 L HN 0.664 nan 8.230 nan 0.000 0.433 263 E N -0.888 119.386 120.200 0.123 0.000 2.058 263 E HA -0.236 4.108 4.350 -0.009 0.000 0.194 263 E C 2.067 178.791 176.600 0.207 0.000 0.997 263 E CA 1.706 58.189 56.400 0.139 0.000 0.801 263 E CB -0.038 29.727 29.700 0.108 0.000 0.746 263 E HN 0.544 nan 8.360 nan 0.000 0.450 264 S N 0.166 116.024 115.700 0.263 0.000 2.383 264 S HA -0.067 4.398 4.470 -0.009 0.000 0.227 264 S C 1.843 176.758 174.600 0.525 0.000 1.026 264 S CA 0.671 59.104 58.200 0.389 0.000 0.981 264 S CB -0.184 63.297 63.200 0.468 0.000 0.818 264 S HN 0.249 nan 8.310 nan 0.000 0.472 265 R N 0.668 121.441 120.500 0.454 0.000 2.083 265 R HA -0.078 4.257 4.340 -0.009 0.000 0.237 265 R C 2.075 178.601 176.300 0.377 0.000 1.137 265 R CA 1.367 57.706 56.100 0.399 0.000 0.951 265 R CB -0.470 29.952 30.300 0.203 0.000 0.851 265 R HN 0.329 nan 8.270 nan 0.000 0.434 266 I N 1.299 122.035 120.570 0.276 0.000 2.142 266 I HA -0.266 3.898 4.170 -0.009 0.000 0.240 266 I C 2.133 178.401 176.117 0.252 0.000 1.078 266 I CA 1.539 62.974 61.300 0.226 0.000 1.343 266 I CB -0.992 37.105 38.000 0.162 0.000 1.046 266 I HN 0.174 nan 8.210 nan 0.000 0.405 267 K N -0.461 120.113 120.400 0.290 0.000 2.020 267 K HA -0.262 4.053 4.320 -0.009 0.000 0.212 267 K C 2.119 178.916 176.600 0.328 0.000 1.050 267 K CA 2.126 58.618 56.287 0.342 0.000 0.929 267 K CB -0.455 32.288 32.500 0.407 0.000 0.714 267 K HN 0.330 nan 8.250 nan 0.000 0.443 268 W N 1.878 123.189 121.300 0.017 0.000 2.354 268 W HA -0.218 4.437 4.660 -0.009 0.000 0.315 268 W C 2.167 178.617 176.519 -0.115 0.000 1.206 268 W CA 2.216 59.273 57.345 -0.479 0.000 1.290 268 W CB -0.558 28.643 29.460 -0.431 0.000 1.152 268 W HN -0.012 nan 8.180 nan 0.000 0.489 269 T N -0.008 114.776 114.554 0.382 0.000 2.652 269 T HA -0.283 4.062 4.350 -0.009 0.000 0.267 269 T C 1.968 176.689 174.700 0.034 0.000 1.039 269 T CA 2.602 64.881 62.100 0.298 0.000 1.153 269 T CB -1.087 68.014 68.868 0.389 0.000 0.863 269 T HN 0.336 nan 8.240 nan 0.000 0.428 270 S N 1.142 116.885 115.700 0.070 0.000 2.399 270 S HA -0.079 4.386 4.470 -0.009 0.000 0.231 270 S C 1.847 176.422 174.600 -0.041 0.000 1.022 270 S CA 0.725 58.936 58.200 0.018 0.000 0.983 270 S CB -0.896 62.347 63.200 0.072 0.000 0.803 270 S HN 0.442 nan 8.310 nan 0.000 0.480 271 F N 2.414 122.268 119.950 -0.159 0.000 2.113 271 F HA 0.006 4.528 4.527 -0.009 0.000 0.297 271 F C 2.335 177.920 175.800 -0.359 0.000 1.103 271 F CA 1.174 59.062 58.000 -0.187 0.000 1.248 271 F CB -0.425 38.546 39.000 -0.050 0.000 0.999 271 F HN 0.031 nan 8.300 nan 0.000 0.475 272 V N -0.311 119.347 119.914 -0.426 0.000 2.255 272 V HA -0.337 3.778 4.120 -0.009 0.000 0.247 272 V C 2.373 178.148 176.094 -0.532 0.000 1.051 272 V CA 1.821 63.758 62.300 -0.605 0.000 1.018 272 V CB -0.938 30.306 31.823 -0.964 0.000 0.641 272 V HN 0.257 nan 8.190 nan 0.000 0.445 273 V N -0.189 119.399 119.914 -0.544 0.000 2.252 273 V HA -0.321 3.794 4.120 -0.009 0.000 0.249 273 V C 2.594 178.494 176.094 -0.323 0.000 1.056 273 V CA 2.415 64.385 62.300 -0.549 0.000 1.022 273 V CB -0.782 30.803 31.823 -0.397 0.000 0.641 273 V HN 0.477 nan 8.190 nan 0.000 0.445 274 R N -0.529 119.790 120.500 -0.301 0.000 2.096 274 R HA -0.130 4.205 4.340 -0.009 0.000 0.235 274 R C 2.334 178.436 176.300 -0.330 0.000 1.127 274 R CA 1.226 57.163 56.100 -0.272 0.000 0.968 274 R CB -0.267 29.863 30.300 -0.283 0.000 0.861 274 R HN 0.527 nan 8.270 nan 0.000 0.440 275 E N 0.519 120.452 120.200 -0.445 0.000 2.072 275 E HA -0.153 4.192 4.350 -0.009 0.000 0.191 275 E C 2.004 178.436 176.600 -0.281 0.000 0.985 275 E CA 1.239 57.423 56.400 -0.360 0.000 0.801 275 E CB -0.069 29.411 29.700 -0.366 0.000 0.750 275 E HN 0.400 nan 8.360 nan 0.000 0.452 276 M N 0.336 119.803 119.600 -0.222 0.000 2.132 276 M HA -0.128 4.347 4.480 -0.009 0.000 0.263 276 M C 1.967 178.152 176.300 -0.192 0.000 1.065 276 M CA 1.368 56.514 55.300 -0.255 0.000 1.122 276 M CB -0.282 32.300 32.600 -0.031 0.000 1.365 276 M HN 0.022 nan 8.290 nan 0.000 0.411 277 E N 0.317 120.476 120.200 -0.068 0.000 2.208 277 E HA -0.168 4.177 4.350 -0.009 0.000 0.193 277 E C 1.899 178.444 176.600 -0.091 0.000 0.988 277 E CA 0.666 57.075 56.400 0.014 0.000 0.828 277 E CB -0.142 29.612 29.700 0.089 0.000 0.763 277 E HN 0.425 nan 8.360 nan 0.000 0.478 278 K N 1.520 121.813 120.400 -0.178 0.000 2.152 278 K HA -0.160 4.155 4.320 -0.009 0.000 0.206 278 K C 1.649 178.111 176.600 -0.229 0.000 1.048 278 K CA 1.259 57.431 56.287 -0.190 0.000 0.933 278 K CB 0.108 32.476 32.500 -0.221 0.000 0.721 278 K HN -0.047 nan 8.250 nan 0.000 0.447 279 R N -0.167 120.092 120.500 -0.401 0.000 2.362 279 R HA 0.217 4.552 4.340 -0.009 0.000 0.227 279 R C -0.274 175.871 176.300 -0.258 0.000 0.905 279 R CA -0.172 55.619 56.100 -0.514 0.000 1.067 279 R CB 0.535 30.079 30.300 -1.260 0.000 1.078 279 R HN 0.109 nan 8.270 nan 0.000 0.516 280 R N -0.537 119.910 120.500 -0.090 0.000 3.651 280 R HA -0.159 4.176 4.340 -0.009 0.000 0.292 280 R C -1.218 175.265 176.300 0.305 0.000 1.161 280 R CA 0.603 56.767 56.100 0.107 0.000 0.787 280 R CB -2.194 28.182 30.300 0.126 0.000 1.249 280 R HN 0.189 nan 8.270 nan 0.000 0.476 281 W N 1.563 122.931 121.300 0.113 0.000 2.272 281 W HA 0.330 4.985 4.660 -0.008 0.000 0.318 281 W C 1.138 177.780 176.519 0.205 0.000 1.255 281 W CA -1.049 56.377 57.345 0.134 0.000 1.200 281 W CB 0.512 30.013 29.460 0.069 0.000 1.170 281 W HN 0.090 nan 8.180 nan 0.000 0.549 282 S N 4.080 120.018 115.700 0.397 0.000 2.592 282 S HA 0.667 5.132 4.470 -0.009 0.000 0.271 282 S C -0.493 174.483 174.600 0.627 0.000 1.326 282 S CA -0.566 57.818 58.200 0.306 0.000 1.024 282 S CB 1.228 64.468 63.200 0.066 0.000 0.921 282 S HN 0.562 nan 8.310 nan 0.000 0.527 283 W N -1.391 120.260 121.300 0.585 0.000 3.146 283 W HA 0.694 5.348 4.660 -0.009 0.000 0.319 283 W C -1.818 175.131 176.519 0.716 0.000 1.258 283 W CA -1.304 56.375 57.345 0.557 0.000 1.189 283 W CB 1.320 30.974 29.460 0.324 0.000 1.412 283 W HN 0.937 nan 8.180 nan 0.000 0.567 284 A N 2.167 125.604 122.820 1.028 0.000 2.375 284 A HA 0.528 4.843 4.320 -0.009 0.000 0.295 284 A C -2.075 175.922 177.584 0.689 0.000 1.066 284 A CA -0.680 51.825 52.037 0.781 0.000 0.722 284 A CB 1.241 20.579 19.000 0.563 0.000 1.206 284 A HN 0.628 nan 8.150 nan 0.000 0.435 285 Y N 2.721 123.294 120.300 0.455 0.000 2.425 285 Y HA 0.308 4.853 4.550 -0.009 0.000 0.331 285 Y C -0.018 175.875 175.900 -0.012 0.000 1.157 285 Y CA 0.112 58.119 58.100 -0.155 0.000 1.372 285 Y CB 0.546 39.013 38.460 0.011 0.000 1.253 285 Y HN 0.677 nan 8.280 nan 0.000 0.536 286 W N 9.747 130.466 121.300 -0.968 0.000 2.283 286 W HA 0.332 4.987 4.660 -0.009 0.000 0.317 286 W C -1.203 174.796 176.519 -0.867 0.000 1.042 286 W CA -0.408 56.537 57.345 -0.666 0.000 1.348 286 W CB 0.712 29.879 29.460 -0.488 0.000 1.216 286 W HN 0.871 nan 8.180 nan 0.000 0.404 287 E N 3.222 123.095 120.200 -0.544 0.000 2.421 287 E HA 0.250 4.595 4.350 -0.009 0.000 0.265 287 E C -0.183 176.385 176.600 -0.053 0.000 0.990 287 E CA -0.750 55.328 56.400 -0.536 0.000 0.874 287 E CB 0.861 29.792 29.700 -1.281 0.000 1.646 287 E HN 0.114 nan 8.360 nan 0.000 0.451 288 F N 1.082 120.866 119.950 -0.277 0.000 2.084 288 F HA 0.028 4.549 4.527 -0.009 0.000 0.296 288 F C 1.467 177.128 175.800 -0.231 0.000 1.111 288 F CA 1.497 59.352 58.000 -0.242 0.000 1.224 288 F CB 0.182 38.949 39.000 -0.389 0.000 0.991 288 F HN 0.645 nan 8.300 nan 0.000 0.471 289 C N -1.308 117.726 119.300 -0.444 0.000 3.463 289 C HA 0.664 5.118 4.460 -0.009 0.000 0.283 289 C C 0.455 175.300 174.990 -0.242 0.000 2.452 289 C CA -0.445 58.262 59.018 -0.519 0.000 1.624 289 C CB -0.913 26.364 27.740 -0.772 0.000 3.368 289 C HN 0.277 nan 8.230 nan 0.000 0.407 290 S N 0.530 116.141 115.700 -0.149 0.000 4.302 290 S HA 0.685 5.149 4.470 -0.009 0.000 0.218 290 S C 1.696 176.307 174.600 0.017 0.000 1.068 290 S CA 0.552 58.720 58.200 -0.054 0.000 1.744 290 S CB 0.019 63.209 63.200 -0.016 0.000 0.931 290 S HN 0.591 nan 8.310 nan 0.000 0.734 291 G N 0.725 109.594 108.800 0.116 0.000 2.446 291 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.217 291 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.217 291 G C 0.642 175.651 174.900 0.181 0.000 1.168 291 G CA 0.997 46.217 45.100 0.200 0.000 0.771 291 G HN 0.456 nan 8.290 nan 0.000 0.551 292 F N 2.064 122.114 119.950 0.166 0.000 2.692 292 F HA 0.355 4.876 4.527 -0.009 0.000 0.303 292 F C 1.879 177.737 175.800 0.096 0.000 1.114 292 F CA -0.786 57.314 58.000 0.166 0.000 1.361 292 F CB -0.034 39.092 39.000 0.210 0.000 1.063 292 F HN 0.126 nan 8.300 nan 0.000 0.550 293 G N 0.339 109.223 108.800 0.141 0.000 2.491 293 G HA2 0.314 4.269 3.960 -0.009 0.000 0.238 293 G HA3 0.314 4.269 3.960 -0.009 0.000 0.238 293 G C 0.859 175.798 174.900 0.066 0.000 1.277 293 G CA 0.102 45.218 45.100 0.028 0.000 0.851 293 G HN 0.213 nan 8.290 nan 0.000 0.573 294 V N -0.473 119.484 119.914 0.071 0.000 3.477 294 V HA 0.372 4.487 4.120 -0.009 0.000 0.297 294 V C 0.043 176.122 176.094 -0.026 0.000 1.433 294 V CA -0.275 62.096 62.300 0.118 0.000 1.052 294 V CB -0.833 31.155 31.823 0.275 0.000 0.895 294 V HN 0.549 nan 8.190 nan 0.000 0.438 295 Y N 1.607 121.564 120.300 -0.571 0.000 2.350 295 Y HA 0.667 5.211 4.550 -0.009 0.000 0.338 295 Y C -0.656 174.814 175.900 -0.717 0.000 0.961 295 Y CA -1.293 56.238 58.100 -0.948 0.000 1.100 295 Y CB 1.609 38.953 38.460 -1.860 0.000 1.179 295 Y HN 0.176 nan 8.280 nan 0.000 0.454 296 D N 4.020 123.783 120.400 -1.061 0.000 2.380 296 D HA 0.070 4.704 4.640 -0.009 0.000 0.230 296 D C 1.006 176.771 176.300 -0.891 0.000 1.154 296 D CA 0.178 53.733 54.000 -0.740 0.000 0.859 296 D CB 1.356 41.866 40.800 -0.483 0.000 1.045 296 D HN 0.812 nan 8.370 nan 0.000 0.495 297 T N 1.509 115.759 114.554 -0.507 0.000 2.951 297 T HA -0.164 4.181 4.350 -0.009 0.000 0.268 297 T C 1.887 176.515 174.700 -0.121 0.000 1.073 297 T CA 0.403 62.389 62.100 -0.190 0.000 1.134 297 T CB -0.022 68.868 68.868 0.036 0.000 0.884 297 T HN 0.323 nan 8.240 nan 0.000 0.479 298 L N 1.120 122.249 121.223 -0.156 0.000 2.007 298 L HA 0.221 4.555 4.340 -0.009 0.000 0.205 298 L C 2.698 179.499 176.870 -0.114 0.000 1.073 298 L CA 1.541 56.321 54.840 -0.100 0.000 0.744 298 L CB -0.393 41.611 42.059 -0.091 0.000 0.898 298 L HN 0.019 nan 8.230 nan 0.000 0.435 299 R N 0.136 120.533 120.500 -0.172 0.000 2.276 299 R HA 0.022 4.356 4.340 -0.009 0.000 0.203 299 R C -0.056 176.143 176.300 -0.170 0.000 1.017 299 R CA 0.331 56.340 56.100 -0.151 0.000 1.010 299 R CB -0.104 30.101 30.300 -0.157 0.000 0.900 299 R HN 0.320 nan 8.270 nan 0.000 0.469 300 K N 0.781 121.018 120.400 -0.273 0.000 3.150 300 K HA -0.184 4.130 4.320 -0.009 0.000 0.267 300 K C -0.488 175.964 176.600 -0.247 0.000 1.028 300 K CA 0.957 57.107 56.287 -0.229 0.000 0.753 300 K CB -1.728 30.791 32.500 0.032 0.000 1.288 300 K HN 0.177 nan 8.250 nan 0.000 0.473 301 T N -0.552 113.668 114.554 -0.557 0.000 2.933 301 T HA 0.504 4.849 4.350 -0.009 0.000 0.305 301 T C -1.143 173.340 174.700 -0.360 0.000 1.092 301 T CA -0.718 61.234 62.100 -0.248 0.000 1.008 301 T CB 0.678 69.489 68.868 -0.096 0.000 1.102 301 T HN 0.307 nan 8.240 nan 0.000 0.469 302 W N 3.028 124.345 121.300 0.029 0.000 2.184 302 W HA 0.401 5.056 4.660 -0.009 0.000 0.338 302 W C 1.101 177.623 176.519 0.004 0.000 1.257 302 W CA -0.415 56.989 57.345 0.098 0.000 1.243 302 W CB 0.454 30.034 29.460 0.200 0.000 1.122 302 W HN 0.526 nan 8.180 nan 0.000 0.585 303 N N 3.172 122.027 118.700 0.258 0.000 2.406 303 N HA -0.062 4.673 4.740 -0.009 0.000 0.274 303 N C 0.939 176.564 175.510 0.191 0.000 1.249 303 N CA 0.344 53.489 53.050 0.159 0.000 0.951 303 N CB 0.600 39.154 38.487 0.111 0.000 1.241 303 N HN 0.394 nan 8.380 nan 0.000 0.485 304 K N 2.827 123.312 120.400 0.142 0.000 2.057 304 K HA -0.134 4.181 4.320 -0.009 0.000 0.207 304 K C 0.740 177.384 176.600 0.072 0.000 1.049 304 K CA 1.172 57.523 56.287 0.108 0.000 0.931 304 K CB 0.012 32.560 32.500 0.080 0.000 0.714 304 K HN 0.548 nan 8.250 nan 0.000 0.440 305 D N 1.185 121.626 120.400 0.069 0.000 2.104 305 D HA -0.119 4.516 4.640 -0.009 0.000 0.194 305 D C 2.167 178.506 176.300 0.065 0.000 0.994 305 D CA 0.946 54.983 54.000 0.062 0.000 0.830 305 D CB -0.185 40.653 40.800 0.063 0.000 0.959 305 D HN 0.124 nan 8.370 nan 0.000 0.452 306 L N 0.103 121.372 121.223 0.076 0.000 2.109 306 L HA -0.096 4.238 4.340 -0.009 0.000 0.207 306 L C 2.385 179.274 176.870 0.032 0.000 1.086 306 L CA 0.200 55.076 54.840 0.060 0.000 0.760 306 L CB -0.186 41.909 42.059 0.061 0.000 0.910 306 L HN 0.039 nan 8.230 nan 0.000 0.437 307 L N 0.369 121.630 121.223 0.063 0.000 2.083 307 L HA -0.223 4.111 4.340 -0.009 0.000 0.209 307 L C 2.439 179.270 176.870 -0.065 0.000 1.083 307 L CA 1.838 56.667 54.840 -0.018 0.000 0.752 307 L CB -0.464 41.532 42.059 -0.105 0.000 0.899 307 L HN 0.218 nan 8.230 nan 0.000 0.433 308 E N 0.005 120.188 120.200 -0.027 0.000 2.077 308 E HA -0.186 4.159 4.350 -0.009 0.000 0.193 308 E C 2.084 178.680 176.600 -0.005 0.000 0.989 308 E CA 1.597 57.983 56.400 -0.024 0.000 0.800 308 E CB -0.421 29.279 29.700 -0.000 0.000 0.746 308 E HN 0.530 nan 8.360 nan 0.000 0.452 309 A N 0.227 123.057 122.820 0.018 0.000 1.933 309 A HA -0.093 4.222 4.320 -0.009 0.000 0.218 309 A C 2.295 179.892 177.584 0.021 0.000 1.175 309 A CA 1.410 53.466 52.037 0.031 0.000 0.628 309 A CB -0.563 18.476 19.000 0.065 0.000 0.814 309 A HN 0.346 nan 8.150 nan 0.000 0.444 310 L N -0.830 120.409 121.223 0.027 0.000 2.068 310 L HA 0.062 4.397 4.340 -0.009 0.000 0.204 310 L C 0.741 177.704 176.870 0.154 0.000 1.076 310 L CA 0.406 55.314 54.840 0.113 0.000 0.753 310 L CB -0.210 41.972 42.059 0.205 0.000 0.910 310 L HN 0.246 nan 8.230 nan 0.000 0.439 311 I N 0.000 120.555 120.570 -0.025 0.000 2.984 311 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 311 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 311 I CB 0.000 37.788 38.000 -0.353 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494