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_C 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 0.000 176.100 176.094 0.010 0.000 1.182 3 V CA 0.000 62.289 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 5.308 125.725 120.400 0.028 0.000 2.380 4 D HA 0.428 5.299 4.640 0.384 0.000 0.230 4 D C -1.521 174.830 176.300 0.084 0.000 1.154 4 D CA -2.056 51.992 54.000 0.080 0.000 0.859 4 D CB 2.184 43.038 40.800 0.091 0.000 1.045 4 D HN 0.221 nan 8.370 nan 0.000 0.495 5 P HA -0.061 nan 4.420 nan 0.000 0.221 5 P C 1.292 178.573 177.300 -0.031 0.000 1.150 5 P CA 0.684 63.780 63.100 -0.007 0.000 0.800 5 P CB 0.056 31.705 31.700 -0.085 0.000 0.787 6 F N 0.430 120.403 119.950 0.038 0.000 2.186 6 F HA -0.114 4.647 4.527 0.390 0.000 0.299 6 F C 2.373 178.202 175.800 0.047 0.000 1.090 6 F CA 1.232 59.261 58.000 0.048 0.000 1.307 6 F CB -0.639 38.385 39.000 0.041 0.000 1.019 6 F HN -0.108 nan 8.300 nan 0.000 0.489 7 E N 0.011 120.335 120.200 0.206 0.000 2.107 7 E HA -0.089 4.491 4.350 0.384 0.000 0.191 7 E C 2.389 179.048 176.600 0.100 0.000 0.982 7 E CA 0.573 57.048 56.400 0.125 0.000 0.809 7 E CB -0.236 29.516 29.700 0.087 0.000 0.756 7 E HN 0.280 nan 8.360 nan 0.000 0.459 8 R N 0.886 121.443 120.500 0.094 0.000 2.096 8 R HA -0.092 4.479 4.340 0.384 0.000 0.235 8 R C 1.966 178.369 176.300 0.173 0.000 1.127 8 R CA 0.885 57.070 56.100 0.142 0.000 0.968 8 R CB -0.675 29.686 30.300 0.103 0.000 0.861 8 R HN 0.143 nan 8.270 nan 0.000 0.440 9 N N 1.206 119.950 118.700 0.073 0.000 2.244 9 N HA -0.142 4.829 4.740 0.384 0.000 0.183 9 N C 1.610 177.122 175.510 0.003 0.000 1.016 9 N CA 1.209 54.248 53.050 -0.018 0.000 0.866 9 N CB -0.010 38.454 38.487 -0.039 0.000 0.980 9 N HN 0.167 nan 8.380 nan 0.000 0.430 10 K N 0.162 120.599 120.400 0.063 0.000 2.057 10 K HA -0.013 4.538 4.320 0.384 0.000 0.206 10 K C 1.828 178.448 176.600 0.033 0.000 1.050 10 K CA 0.922 57.244 56.287 0.059 0.000 0.935 10 K CB -0.092 32.456 32.500 0.079 0.000 0.715 10 K HN 0.208 nan 8.250 nan 0.000 0.439 11 I N 1.123 121.723 120.570 0.051 0.000 2.394 11 I HA -0.257 4.144 4.170 0.384 0.000 0.251 11 I C 2.238 178.365 176.117 0.017 0.000 1.136 11 I CA 0.351 61.687 61.300 0.060 0.000 1.425 11 I CB -0.129 37.936 38.000 0.109 0.000 1.079 11 I HN 0.188 nan 8.210 nan 0.000 0.425 12 L N 0.790 121.955 121.223 -0.096 0.000 1.976 12 L HA 0.025 4.596 4.340 0.384 0.000 0.209 12 L C 1.595 178.386 176.870 -0.131 0.000 1.071 12 L CA 2.033 56.640 54.840 -0.388 0.000 0.746 12 L CB -1.220 40.300 42.059 -0.898 0.000 0.890 12 L HN 0.415 nan 8.230 nan 0.000 0.432 13 G N -0.669 108.074 108.800 -0.095 0.000 2.582 13 G HA2 -0.370 3.821 3.960 0.384 0.000 0.288 13 G HA3 -0.370 3.821 3.960 0.384 0.000 0.288 13 G C 0.063 174.867 174.900 -0.161 0.000 1.247 13 G CA 0.391 45.448 45.100 -0.071 0.000 0.972 13 G HN 0.543 nan 8.290 nan 0.000 0.557 14 R N 0.709 120.976 120.500 -0.388 0.000 2.438 14 R HA 0.531 5.101 4.340 0.384 0.000 0.287 14 R C 0.687 176.689 176.300 -0.495 0.000 1.077 14 R CA 0.540 56.064 56.100 -0.960 0.000 1.034 14 R CB 0.894 30.683 30.300 -0.851 0.000 0.993 14 R HN 1.038 nan 8.270 nan 0.000 0.459 15 G N 1.644 110.102 108.800 -0.569 0.000 2.727 15 G HA2 0.654 4.844 3.960 0.384 0.000 0.289 15 G HA3 0.654 4.844 3.960 0.384 0.000 0.289 15 G C -1.670 173.109 174.900 -0.202 0.000 1.418 15 G CA -0.582 44.114 45.100 -0.673 0.000 0.818 15 G HN 0.498 nan 8.290 nan 0.000 0.486 16 I N -0.020 120.313 120.570 -0.394 0.000 2.692 16 I HA 0.360 4.760 4.170 0.384 0.000 0.293 16 I C -1.036 175.025 176.117 -0.093 0.000 1.200 16 I CA -1.021 60.144 61.300 -0.225 0.000 1.036 16 I CB 2.157 39.793 38.000 -0.608 0.000 1.258 16 I HN 0.371 nan 8.210 nan 0.000 0.421 17 N N 7.460 126.163 118.700 0.007 0.000 2.497 17 N HA 0.353 5.324 4.740 0.384 0.000 0.271 17 N C -0.702 174.720 175.510 -0.147 0.000 1.142 17 N CA 0.106 53.148 53.050 -0.013 0.000 0.965 17 N CB 1.401 39.892 38.487 0.007 0.000 1.077 17 N HN 0.432 nan 8.380 nan 0.000 0.462 18 I N 2.138 122.650 120.570 -0.097 0.000 2.257 18 I HA 0.198 4.599 4.170 0.384 0.000 0.290 18 I C 1.205 177.245 176.117 -0.129 0.000 1.137 18 I CA -0.435 60.804 61.300 -0.103 0.000 1.255 18 I CB 0.449 38.408 38.000 -0.069 0.000 1.485 18 I HN 0.379 nan 8.210 nan 0.000 0.534 19 G N 2.628 111.230 108.800 -0.331 0.000 2.531 19 G HA2 0.249 4.440 3.960 0.384 0.000 0.313 19 G HA3 0.249 4.440 3.960 0.384 0.000 0.313 19 G C 0.249 175.091 174.900 -0.096 0.000 1.238 19 G CA -0.700 44.190 45.100 -0.350 0.000 0.994 19 G HN 0.742 nan 8.290 nan 0.000 0.493 20 N N -1.663 117.110 118.700 0.121 0.000 2.721 20 N HA -0.220 4.751 4.740 0.384 0.000 0.249 20 N C 0.579 176.204 175.510 0.191 0.000 1.072 20 N CA 0.544 53.771 53.050 0.295 0.000 0.710 20 N CB -0.517 38.099 38.487 0.214 0.000 0.993 20 N HN 0.755 nan 8.380 nan 0.000 0.547 21 A N -0.429 122.448 122.820 0.094 0.000 2.085 21 A HA 0.453 5.004 4.320 0.384 0.000 0.202 21 A C 1.192 178.758 177.584 -0.029 0.000 2.124 21 A CA -0.266 51.794 52.037 0.038 0.000 1.584 21 A CB -0.093 18.933 19.000 0.042 0.000 1.136 21 A HN 0.098 nan 8.150 nan 0.000 0.493 22 L N 1.286 122.488 121.223 -0.036 0.000 2.552 22 L HA 0.003 4.573 4.340 0.384 0.000 0.227 22 L C 2.039 178.870 176.870 -0.065 0.000 1.146 22 L CA 1.067 55.878 54.840 -0.048 0.000 0.858 22 L CB -0.023 41.984 42.059 -0.086 0.000 0.969 22 L HN 0.763 nan 8.230 nan 0.000 0.451 23 E N 0.551 120.695 120.200 -0.092 0.000 2.474 23 E HA 0.095 4.676 4.350 0.384 0.000 0.195 23 E C 0.769 177.174 176.600 -0.324 0.000 1.039 23 E CA 0.109 56.464 56.400 -0.075 0.000 0.881 23 E CB 0.229 29.889 29.700 -0.066 0.000 0.970 23 E HN 0.231 nan 8.360 nan 0.000 0.486 24 A N 2.364 124.791 122.820 -0.656 0.000 2.310 24 A HA 0.304 4.854 4.320 0.384 0.000 0.260 24 A C -1.476 175.659 177.584 -0.749 0.000 1.112 24 A CA -0.950 50.242 52.037 -1.408 0.000 0.804 24 A CB -0.040 18.215 19.000 -1.241 0.000 1.081 24 A HN -0.032 nan 8.150 nan 0.000 0.499 25 P HA -0.070 nan 4.420 nan 0.000 0.215 25 P C -0.011 177.111 177.300 -0.296 0.000 1.153 25 P CA 1.323 64.182 63.100 -0.401 0.000 0.853 25 P CB 0.103 31.632 31.700 -0.286 0.000 0.788 26 N N -1.166 117.407 118.700 -0.212 0.000 2.242 26 N HA 0.103 5.074 4.740 0.384 0.000 0.292 26 N C -0.745 174.721 175.510 -0.074 0.000 1.125 26 N CA -0.637 52.391 53.050 -0.038 0.000 0.783 26 N CB 1.732 40.213 38.487 -0.009 0.000 1.558 26 N HN -0.040 nan 8.380 nan 0.000 0.472 27 E N -0.010 120.185 120.200 -0.007 0.000 2.465 27 E HA 0.133 4.713 4.350 0.384 0.000 0.260 27 E C 0.828 177.416 176.600 -0.020 0.000 0.980 27 E CA 1.062 57.446 56.400 -0.026 0.000 0.927 27 E CB 0.118 29.807 29.700 -0.019 0.000 0.934 27 E HN 0.826 nan 8.360 nan 0.000 0.459 28 G N 4.549 113.346 108.800 -0.005 0.000 2.234 28 G HA2 -0.279 3.911 3.960 0.384 0.000 0.235 28 G HA3 -0.279 3.911 3.960 0.384 0.000 0.235 28 G C 0.723 175.651 174.900 0.048 0.000 0.997 28 G CA 0.310 45.427 45.100 0.027 0.000 0.623 28 G HN 0.671 nan 8.290 nan 0.000 0.514 29 D N -0.413 119.989 120.400 0.003 0.000 2.182 29 D HA -0.045 4.825 4.640 0.384 0.000 0.201 29 D C 1.457 177.931 176.300 0.291 0.000 0.986 29 D CA 1.141 55.171 54.000 0.050 0.000 0.847 29 D CB -0.114 40.618 40.800 -0.113 0.000 0.942 29 D HN 0.623 nan 8.370 nan 0.000 0.467 30 W N -0.267 121.034 121.300 0.001 0.000 3.123 30 W HA 0.468 5.357 4.660 0.381 0.000 0.383 30 W C 1.357 177.876 176.519 -0.001 0.000 1.102 30 W CA 0.178 57.521 57.345 -0.003 0.000 1.865 30 W CB 0.014 29.472 29.460 -0.004 0.000 1.111 30 W HN 0.092 nan 8.180 nan 0.000 0.621 31 G N -0.470 108.449 108.800 0.198 0.000 2.201 31 G HA2 -0.199 3.992 3.960 0.384 0.000 0.212 31 G HA3 -0.199 3.992 3.960 0.384 0.000 0.212 31 G C -0.419 174.539 174.900 0.097 0.000 0.994 31 G CA -0.109 45.060 45.100 0.115 0.000 0.644 31 G HN -0.024 nan 8.290 nan 0.000 0.508 32 V N 1.125 121.106 119.914 0.113 0.000 2.531 32 V HA 0.708 5.058 4.120 0.384 0.000 0.301 32 V C 0.018 176.174 176.094 0.104 0.000 1.034 32 V CA -0.856 61.518 62.300 0.124 0.000 0.865 32 V CB 2.002 33.901 31.823 0.126 0.000 0.995 32 V HN 0.275 nan 8.190 nan 0.000 0.424 33 V N 5.712 125.687 119.914 0.101 0.000 2.417 33 V HA 0.448 4.799 4.120 0.384 0.000 0.291 33 V C 0.126 176.225 176.094 0.009 0.000 1.024 33 V CA -0.533 61.784 62.300 0.028 0.000 0.861 33 V CB 1.929 33.739 31.823 -0.022 0.000 0.985 33 V HN 0.718 nan 8.190 nan 0.000 0.436 34 I N 6.049 126.605 120.570 -0.024 0.000 2.460 34 I HA 0.122 4.522 4.170 0.384 0.000 0.297 34 I C 0.479 176.345 176.117 -0.419 0.000 1.139 34 I CA -0.205 61.044 61.300 -0.086 0.000 1.340 34 I CB -0.070 37.926 38.000 -0.007 0.000 1.444 34 I HN 0.432 nan 8.210 nan 0.000 0.557 35 K N 4.565 124.315 120.400 -1.084 0.000 2.350 35 K HA -0.008 4.543 4.320 0.384 0.000 0.279 35 K C 0.782 176.950 176.600 -0.719 0.000 1.027 35 K CA 0.015 55.716 56.287 -0.977 0.000 0.969 35 K CB 0.816 32.533 32.500 -1.305 0.000 0.954 35 K HN 0.454 nan 8.250 nan 0.000 0.474 36 D N 2.311 122.519 120.400 -0.321 0.000 2.149 36 D HA -0.202 4.669 4.640 0.384 0.000 0.198 36 D C 1.265 177.521 176.300 -0.074 0.000 0.990 36 D CA 1.502 55.458 54.000 -0.073 0.000 0.839 36 D CB 0.406 41.225 40.800 0.032 0.000 0.948 36 D HN 0.619 nan 8.370 nan 0.000 0.460 37 E N -0.167 119.949 120.200 -0.139 0.000 2.478 37 E HA -0.164 4.417 4.350 0.384 0.000 0.198 37 E C 1.500 178.116 176.600 0.025 0.000 1.046 37 E CA 0.242 56.629 56.400 -0.022 0.000 0.870 37 E CB -0.676 29.031 29.700 0.011 0.000 0.818 37 E HN 0.334 nan 8.360 nan 0.000 0.527 38 F N 0.885 120.640 119.950 -0.323 0.000 2.202 38 F HA -0.070 4.685 4.527 0.380 0.000 0.301 38 F C 1.749 177.238 175.800 -0.518 0.000 1.082 38 F CA 0.487 58.183 58.000 -0.505 0.000 1.313 38 F CB -0.912 37.642 39.000 -0.744 0.000 1.024 38 F HN -0.009 nan 8.300 nan 0.000 0.495 39 F N 0.233 120.217 119.950 0.057 0.000 2.259 39 F HA -0.111 4.643 4.527 0.378 0.000 0.298 39 F C 2.216 178.036 175.800 0.034 0.000 1.088 39 F CA 0.680 58.683 58.000 0.005 0.000 1.358 39 F CB -1.019 37.986 39.000 0.009 0.000 1.040 39 F HN -0.062 nan 8.300 nan 0.000 0.505 40 D N 0.656 121.178 120.400 0.202 0.000 2.084 40 D HA -0.156 4.715 4.640 0.384 0.000 0.194 40 D C 2.483 178.876 176.300 0.157 0.000 0.990 40 D CA 1.436 55.530 54.000 0.157 0.000 0.826 40 D CB -0.500 40.379 40.800 0.131 0.000 0.971 40 D HN 0.239 nan 8.370 nan 0.000 0.453 41 I N 0.964 121.618 120.570 0.140 0.000 2.151 41 I HA -0.269 4.131 4.170 0.384 0.000 0.243 41 I C 2.511 178.808 176.117 0.300 0.000 1.080 41 I CA 0.975 62.384 61.300 0.182 0.000 1.339 41 I CB -0.210 37.785 38.000 -0.008 0.000 1.039 41 I HN -0.041 nan 8.210 nan 0.000 0.409 42 I N 0.271 120.946 120.570 0.174 0.000 2.286 42 I HA -0.250 4.151 4.170 0.384 0.000 0.245 42 I C 2.561 178.866 176.117 0.313 0.000 1.104 42 I CA 1.065 62.523 61.300 0.262 0.000 1.397 42 I CB -0.249 37.721 38.000 -0.049 0.000 1.072 42 I HN 0.119 nan 8.210 nan 0.000 0.417 43 K N 1.202 121.729 120.400 0.211 0.000 2.057 43 K HA -0.222 4.328 4.320 0.384 0.000 0.207 43 K C 2.070 178.742 176.600 0.119 0.000 1.049 43 K CA 1.491 57.874 56.287 0.161 0.000 0.931 43 K CB -0.325 32.254 32.500 0.131 0.000 0.714 43 K HN 0.148 nan 8.250 nan 0.000 0.440 44 E N 0.338 120.617 120.200 0.131 0.000 2.118 44 E HA -0.159 4.422 4.350 0.384 0.000 0.195 44 E C 1.512 178.131 176.600 0.031 0.000 0.992 44 E CA 1.451 57.907 56.400 0.094 0.000 0.804 44 E CB -0.209 29.572 29.700 0.136 0.000 0.741 44 E HN 0.338 nan 8.360 nan 0.000 0.458 45 A N -0.291 122.549 122.820 0.032 0.000 2.168 45 A HA 0.122 4.673 4.320 0.384 0.000 0.215 45 A C 1.742 179.140 177.584 -0.310 0.000 1.152 45 A CA 1.503 53.416 52.037 -0.208 0.000 0.716 45 A CB -0.344 18.424 19.000 -0.386 0.000 0.794 45 A HN 0.477 nan 8.150 nan 0.000 0.465 46 G N -2.644 106.054 108.800 -0.170 0.000 2.163 46 G HA2 -0.180 4.010 3.960 0.384 0.000 0.213 46 G HA3 -0.180 4.010 3.960 0.384 0.000 0.213 46 G C -0.052 174.700 174.900 -0.247 0.000 0.991 46 G CA -0.162 44.812 45.100 -0.211 0.000 0.653 46 G HN 0.271 nan 8.290 nan 0.000 0.518 47 F N 1.081 120.999 119.950 -0.054 0.000 2.459 47 F HA 0.543 5.304 4.527 0.390 0.000 0.346 47 F C 1.706 177.466 175.800 -0.068 0.000 1.128 47 F CA 0.709 58.661 58.000 -0.081 0.000 1.268 47 F CB 1.681 40.641 39.000 -0.068 0.000 1.161 47 F HN 0.040 nan 8.300 nan 0.000 0.583 48 S N 0.789 116.545 115.700 0.093 0.000 2.458 48 S HA -0.015 4.686 4.470 0.384 0.000 0.223 48 S C 0.098 174.782 174.600 0.139 0.000 1.019 48 S CA 0.283 58.530 58.200 0.078 0.000 0.937 48 S CB -0.339 62.885 63.200 0.040 0.000 0.788 48 S HN 0.770 nan 8.310 nan 0.000 0.511 49 H N -0.859 118.240 119.070 0.049 0.000 2.990 49 H HA 0.621 5.405 4.556 0.380 0.000 0.343 49 H C -1.365 173.987 175.328 0.040 0.000 1.270 49 H CA -0.610 55.450 56.048 0.020 0.000 1.118 49 H CB 1.349 31.069 29.762 -0.069 0.000 1.861 49 H HN 0.096 nan 8.280 nan 0.000 0.544 50 V N -0.337 119.678 119.914 0.169 0.000 2.656 50 V HA 0.610 4.961 4.120 0.384 0.000 0.307 50 V C 0.016 176.302 176.094 0.320 0.000 1.051 50 V CA -1.128 61.246 62.300 0.124 0.000 0.893 50 V CB 1.806 33.714 31.823 0.141 0.000 0.999 50 V HN 0.894 nan 8.190 nan 0.000 0.426 51 R N 4.102 124.780 120.500 0.298 0.000 2.265 51 R HA 0.651 5.222 4.340 0.384 0.000 0.319 51 R C -1.093 175.349 176.300 0.237 0.000 1.006 51 R CA -0.722 55.582 56.100 0.340 0.000 0.880 51 R CB 1.174 31.739 30.300 0.442 0.000 1.077 51 R HN 0.798 nan 8.270 nan 0.000 0.454 52 I N 7.014 127.724 120.570 0.233 0.000 2.428 52 I HA 0.302 4.702 4.170 0.384 0.000 0.279 52 I C -2.277 173.946 176.117 0.178 0.000 1.040 52 I CA -2.933 58.467 61.300 0.167 0.000 1.171 52 I CB 1.056 39.136 38.000 0.135 0.000 1.312 52 I HN 0.412 nan 8.210 nan 0.000 0.470 53 P HA 0.246 nan 4.420 nan 0.000 0.263 53 P C -0.378 176.931 177.300 0.015 0.000 1.195 53 P CA 0.515 63.652 63.100 0.061 0.000 0.762 53 P CB 0.647 32.188 31.700 -0.264 0.000 0.799 54 I N 3.259 123.879 120.570 0.082 0.000 2.499 54 I HA 0.354 4.755 4.170 0.384 0.000 0.288 54 I C 0.615 176.690 176.117 -0.070 0.000 1.048 54 I CA -0.777 60.462 61.300 -0.102 0.000 1.062 54 I CB 2.660 40.444 38.000 -0.359 0.000 1.238 54 I HN 0.071 nan 8.210 nan 0.000 0.426 55 R N 4.898 125.335 120.500 -0.105 0.000 2.565 55 R HA 0.218 4.789 4.340 0.384 0.000 0.286 55 R C -0.130 176.050 176.300 -0.200 0.000 1.256 55 R CA -0.205 55.853 56.100 -0.070 0.000 1.238 55 R CB 0.270 30.514 30.300 -0.093 0.000 1.153 55 R HN 0.647 nan 8.270 nan 0.000 0.553 56 W N 0.957 122.195 121.300 -0.103 0.000 2.467 56 W HA -0.137 4.675 4.660 0.254 0.000 0.275 56 W C 2.285 178.566 176.519 -0.397 0.000 1.239 56 W CA 1.007 58.217 57.345 -0.224 0.000 1.266 56 W CB 0.014 29.342 29.460 -0.220 0.000 1.112 56 W HN 0.523 nan 8.180 nan 0.000 0.576 57 S N -0.475 115.051 115.700 -0.290 0.000 2.419 57 S HA -0.193 4.507 4.470 0.384 0.000 0.233 57 S C 1.563 175.885 174.600 -0.463 0.000 1.016 57 S CA 1.660 59.533 58.200 -0.545 0.000 0.974 57 S CB -1.303 61.316 63.200 -0.968 0.000 0.786 57 S HN 0.320 nan 8.310 nan 0.000 0.492 58 T N -1.881 112.333 114.554 -0.566 0.000 3.188 58 T HA 0.276 4.856 4.350 0.384 0.000 0.250 58 T C 0.172 174.244 174.700 -1.046 0.000 1.077 58 T CA -0.122 61.544 62.100 -0.724 0.000 0.967 58 T CB -0.511 67.909 68.868 -0.747 0.000 1.006 58 T HN 0.679 nan 8.240 nan 0.000 0.552 59 H N 0.513 119.269 119.070 -0.523 0.000 2.637 59 H HA 0.721 5.498 4.556 0.369 0.000 0.245 59 H C 0.120 175.217 175.328 -0.384 0.000 1.190 59 H CA -0.383 55.328 56.048 -0.562 0.000 0.934 59 H CB 0.646 29.754 29.762 -1.090 0.000 1.950 59 H HN 0.510 nan 8.280 nan 0.000 0.614 60 A N 0.037 122.688 122.820 -0.282 0.000 2.572 60 A HA 0.506 5.057 4.320 0.384 0.000 0.295 60 A C -1.423 176.030 177.584 -0.217 0.000 1.072 60 A CA -0.776 51.136 52.037 -0.208 0.000 0.691 60 A CB 0.944 19.894 19.000 -0.084 0.000 1.291 60 A HN 0.232 nan 8.150 nan 0.000 0.404 61 Y N 0.645 120.966 120.300 0.035 0.000 2.480 61 Y HA 0.265 5.048 4.550 0.388 0.000 0.338 61 Y C 1.664 177.605 175.900 0.069 0.000 1.220 61 Y CA 1.028 59.157 58.100 0.048 0.000 1.430 61 Y CB 0.928 39.429 38.460 0.067 0.000 1.311 61 Y HN 0.804 nan 8.280 nan 0.000 0.575 62 A N 2.829 125.723 122.820 0.122 0.000 2.016 62 A HA 0.073 4.623 4.320 0.384 0.000 0.217 62 A C -0.037 177.400 177.584 -0.245 0.000 1.162 62 A CA 0.780 52.721 52.037 -0.160 0.000 0.662 62 A CB -0.301 18.404 19.000 -0.491 0.000 0.812 62 A HN 0.547 nan 8.150 nan 0.000 0.450 63 F N -1.139 118.890 119.950 0.133 0.000 2.556 63 F HA 0.516 5.279 4.527 0.393 0.000 0.327 63 F C -2.418 172.998 175.800 -0.640 0.000 1.059 63 F CA -3.048 54.872 58.000 -0.134 0.000 0.953 63 F CB 0.716 39.668 39.000 -0.081 0.000 1.227 63 F HN -0.225 nan 8.300 nan 0.000 0.478 64 P HA -0.002 nan 4.420 nan 0.000 0.263 64 P C -2.001 175.090 177.300 -0.348 0.000 1.175 64 P CA -0.522 62.048 63.100 -0.883 0.000 0.761 64 P CB -0.029 31.413 31.700 -0.430 0.000 0.794 65 P HA 0.101 nan 4.420 nan 0.000 0.257 65 P C -0.701 176.594 177.300 -0.008 0.000 1.325 65 P CA -0.323 62.682 63.100 -0.157 0.000 0.850 65 P CB -0.258 31.425 31.700 -0.028 0.000 1.324 66 Y N -1.904 118.470 120.300 0.123 0.000 3.589 66 Y HA -0.259 4.528 4.550 0.396 0.000 0.218 66 Y C 0.726 176.710 175.900 0.139 0.000 1.234 66 Y CA 0.019 58.197 58.100 0.130 0.000 1.576 66 Y CB -2.830 35.678 38.460 0.080 0.000 1.487 66 Y HN 0.114 nan 8.280 nan 0.000 0.616 67 K N 1.288 121.879 120.400 0.318 0.000 2.451 67 K HA 0.267 4.818 4.320 0.384 0.000 0.280 67 K C 0.281 177.024 176.600 0.240 0.000 1.020 67 K CA -0.154 56.307 56.287 0.290 0.000 1.008 67 K CB 0.280 32.962 32.500 0.302 0.000 0.917 67 K HN 0.376 nan 8.250 nan 0.000 0.478 68 I N 5.444 126.081 120.570 0.113 0.000 2.556 68 I HA -0.007 4.393 4.170 0.384 0.000 0.284 68 I C 0.689 176.838 176.117 0.053 0.000 1.114 68 I CA -0.050 61.230 61.300 -0.034 0.000 1.418 68 I CB 0.818 38.602 38.000 -0.361 0.000 1.394 68 I HN 0.576 nan 8.210 nan 0.000 0.552 69 M N 4.958 124.562 119.600 0.007 0.000 2.252 69 M HA -0.066 4.645 4.480 0.384 0.000 0.348 69 M C 1.094 177.502 176.300 0.180 0.000 1.334 69 M CA 0.405 55.750 55.300 0.075 0.000 1.071 69 M CB 0.236 32.836 32.600 -0.000 0.000 1.763 69 M HN 0.550 nan 8.290 nan 0.000 0.452 70 D N 1.881 122.410 120.400 0.216 0.000 2.123 70 D HA -0.180 4.691 4.640 0.384 0.000 0.196 70 D C 1.955 178.386 176.300 0.219 0.000 0.992 70 D CA 1.655 55.808 54.000 0.256 0.000 0.833 70 D CB 0.175 41.085 40.800 0.184 0.000 0.954 70 D HN 0.589 nan 8.370 nan 0.000 0.455 71 R N -1.014 119.579 120.500 0.155 0.000 2.091 71 R HA -0.185 4.386 4.340 0.384 0.000 0.238 71 R C 2.141 178.505 176.300 0.107 0.000 1.136 71 R CA 1.307 57.475 56.100 0.113 0.000 0.959 71 R CB -0.548 29.805 30.300 0.089 0.000 0.856 71 R HN 0.276 nan 8.270 nan 0.000 0.437 72 F N 0.164 120.085 119.950 -0.048 0.000 2.186 72 F HA -0.129 4.615 4.527 0.362 0.000 0.299 72 F C 1.728 177.508 175.800 -0.033 0.000 1.090 72 F CA 1.066 58.958 58.000 -0.180 0.000 1.307 72 F CB -0.277 38.508 39.000 -0.358 0.000 1.019 72 F HN -0.038 nan 8.300 nan 0.000 0.489 73 F N 1.149 121.160 119.950 0.102 0.000 2.102 73 F HA -0.197 4.565 4.527 0.392 0.000 0.298 73 F C 2.365 178.171 175.800 0.010 0.000 1.105 73 F CA 1.393 59.457 58.000 0.107 0.000 1.239 73 F CB -0.818 38.263 39.000 0.135 0.000 0.991 73 F HN -0.152 nan 8.300 nan 0.000 0.474 74 K N -0.227 120.295 120.400 0.204 0.000 2.103 74 K HA -0.208 4.342 4.320 0.384 0.000 0.207 74 K C 2.220 178.830 176.600 0.018 0.000 1.048 74 K CA 1.174 57.519 56.287 0.098 0.000 0.930 74 K CB -0.427 32.117 32.500 0.072 0.000 0.716 74 K HN 0.104 nan 8.250 nan 0.000 0.444 75 R N 1.354 121.796 120.500 -0.098 0.000 2.066 75 R HA -0.060 4.510 4.340 0.384 0.000 0.232 75 R C 2.104 178.269 176.300 -0.225 0.000 1.131 75 R CA 1.246 57.226 56.100 -0.201 0.000 0.955 75 R CB -0.816 29.279 30.300 -0.342 0.000 0.851 75 R HN -0.049 nan 8.270 nan 0.000 0.432 76 V N 1.384 121.108 119.914 -0.317 0.000 2.343 76 V HA -0.231 4.120 4.120 0.384 0.000 0.247 76 V C 1.684 177.798 176.094 0.034 0.000 1.051 76 V CA 2.204 64.389 62.300 -0.191 0.000 1.036 76 V CB -0.677 31.062 31.823 -0.139 0.000 0.654 76 V HN 0.309 nan 8.190 nan 0.000 0.451 77 D N 0.128 120.624 120.400 0.159 0.000 2.133 77 D HA -0.205 4.666 4.640 0.384 0.000 0.192 77 D C 2.249 178.627 176.300 0.130 0.000 1.001 77 D CA 1.640 55.770 54.000 0.217 0.000 0.844 77 D CB -0.229 40.700 40.800 0.215 0.000 0.944 77 D HN 0.562 nan 8.370 nan 0.000 0.447 78 E N -0.154 120.085 120.200 0.066 0.000 2.085 78 E HA -0.136 4.445 4.350 0.384 0.000 0.194 78 E C 2.264 178.900 176.600 0.060 0.000 0.994 78 E CA 0.763 57.194 56.400 0.051 0.000 0.801 78 E CB 0.057 29.771 29.700 0.024 0.000 0.743 78 E HN 0.124 nan 8.360 nan 0.000 0.453 79 V N 1.368 121.314 119.914 0.052 0.000 2.307 79 V HA -0.245 4.106 4.120 0.384 0.000 0.245 79 V C 2.259 178.332 176.094 -0.035 0.000 1.045 79 V CA 1.465 63.835 62.300 0.116 0.000 1.024 79 V CB -0.366 31.517 31.823 0.100 0.000 0.651 79 V HN 0.248 nan 8.190 nan 0.000 0.449 80 I N 0.527 121.077 120.570 -0.033 0.000 2.127 80 I HA -0.248 4.153 4.170 0.384 0.000 0.241 80 I C 2.403 178.481 176.117 -0.064 0.000 1.075 80 I CA 1.628 62.892 61.300 -0.060 0.000 1.334 80 I CB -0.545 37.421 38.000 -0.057 0.000 1.040 80 I HN 0.358 nan 8.210 nan 0.000 0.405 81 N N 1.099 119.813 118.700 0.023 0.000 2.188 81 N HA -0.113 4.858 4.740 0.384 0.000 0.184 81 N C 1.899 177.341 175.510 -0.112 0.000 1.018 81 N CA 1.544 54.596 53.050 0.003 0.000 0.858 81 N CB -0.688 37.833 38.487 0.058 0.000 0.989 81 N HN 0.438 nan 8.380 nan 0.000 0.426 82 G N 0.628 109.329 108.800 -0.164 0.000 2.440 82 G HA2 -0.191 4.000 3.960 0.384 0.000 0.218 82 G HA3 -0.191 4.000 3.960 0.384 0.000 0.218 82 G C 1.649 176.129 174.900 -0.699 0.000 1.154 82 G CA 1.200 46.161 45.100 -0.232 0.000 0.767 82 G HN 0.451 nan 8.290 nan 0.000 0.552 83 A N 0.475 122.583 122.820 -1.186 0.000 1.872 83 A HA 0.193 4.743 4.320 0.384 0.000 0.214 83 A C 2.427 179.789 177.584 -0.370 0.000 1.187 83 A CA 1.081 52.477 52.037 -1.069 0.000 0.614 83 A CB -0.390 18.089 19.000 -0.867 0.000 0.826 83 A HN 0.330 nan 8.150 nan 0.000 0.442 84 L N -0.431 120.655 121.223 -0.228 0.000 2.083 84 L HA -0.209 4.362 4.340 0.384 0.000 0.209 84 L C 2.581 179.409 176.870 -0.070 0.000 1.083 84 L CA 1.815 56.602 54.840 -0.089 0.000 0.752 84 L CB -0.444 41.594 42.059 -0.034 0.000 0.899 84 L HN 0.472 nan 8.230 nan 0.000 0.433 85 K N 0.577 120.925 120.400 -0.088 0.000 2.113 85 K HA -0.213 4.337 4.320 0.384 0.000 0.208 85 K C 1.861 178.452 176.600 -0.017 0.000 1.047 85 K CA 1.528 57.789 56.287 -0.043 0.000 0.928 85 K CB 0.089 32.570 32.500 -0.033 0.000 0.716 85 K HN 0.090 nan 8.250 nan 0.000 0.446 86 R N -0.997 119.490 120.500 -0.021 0.000 2.320 86 R HA 0.123 4.694 4.340 0.384 0.000 0.211 86 R C 0.743 177.058 176.300 0.025 0.000 0.931 86 R CA 0.721 56.837 56.100 0.026 0.000 1.071 86 R CB 0.466 30.811 30.300 0.074 0.000 1.025 86 R HN 0.490 nan 8.270 nan 0.000 0.495 87 G N 0.365 109.169 108.800 0.007 0.000 2.153 87 G HA2 -0.286 3.904 3.960 0.384 0.000 0.252 87 G HA3 -0.286 3.904 3.960 0.384 0.000 0.252 87 G C -0.125 174.796 174.900 0.034 0.000 0.994 87 G CA -0.077 45.035 45.100 0.019 0.000 0.698 87 G HN 0.232 nan 8.290 nan 0.000 0.521 88 L N 0.615 121.853 121.223 0.025 0.000 2.326 88 L HA 0.657 5.228 4.340 0.384 0.000 0.278 88 L C 1.160 178.067 176.870 0.062 0.000 1.092 88 L CA -0.245 54.626 54.840 0.053 0.000 0.810 88 L CB 1.308 43.394 42.059 0.046 0.000 1.153 88 L HN 0.331 nan 8.230 nan 0.000 0.439 89 A N 3.742 126.631 122.820 0.115 0.000 2.366 89 A HA 0.617 5.167 4.320 0.384 0.000 0.249 89 A C -0.410 177.264 177.584 0.150 0.000 1.084 89 A CA -0.304 51.823 52.037 0.150 0.000 0.794 89 A CB 0.666 19.756 19.000 0.150 0.000 1.034 89 A HN 0.446 nan 8.150 nan 0.000 0.491 90 V N 1.598 121.614 119.914 0.170 0.000 2.638 90 V HA 0.414 4.765 4.120 0.384 0.000 0.306 90 V C -0.625 175.583 176.094 0.190 0.000 1.052 90 V CA -0.553 61.836 62.300 0.148 0.000 0.885 90 V CB 1.691 33.561 31.823 0.078 0.000 0.999 90 V HN 0.641 nan 8.190 nan 0.000 0.424 91 V N 6.088 126.107 119.914 0.176 0.000 2.370 91 V HA 0.546 4.897 4.120 0.384 0.000 0.283 91 V C -0.065 176.203 176.094 0.289 0.000 1.023 91 V CA -0.419 62.016 62.300 0.225 0.000 0.857 91 V CB 1.403 33.329 31.823 0.172 0.000 0.985 91 V HN 0.807 nan 8.190 nan 0.000 0.443 92 I N 3.150 123.928 120.570 0.347 0.000 2.525 92 I HA 0.839 5.239 4.170 0.384 0.000 0.301 92 I C -0.291 176.140 176.117 0.524 0.000 0.992 92 I CA -0.409 61.119 61.300 0.381 0.000 1.162 92 I CB 2.059 40.253 38.000 0.324 0.000 1.332 92 I HN 0.675 nan 8.210 nan 0.000 0.458 93 N N 4.846 123.861 118.700 0.525 0.000 3.157 93 N HA 0.572 5.542 4.740 0.384 0.000 0.291 93 N C -1.427 174.437 175.510 0.589 0.000 1.515 93 N CA -0.926 52.484 53.050 0.600 0.000 0.807 93 N CB 1.375 40.185 38.487 0.539 0.000 1.672 93 N HN 0.718 nan 8.380 nan 0.000 0.592 94 I N -0.139 120.774 120.570 0.570 0.000 2.362 94 I HA 0.294 4.695 4.170 0.384 0.000 0.289 94 I C -0.840 175.538 176.117 0.434 0.000 0.994 94 I CA -0.528 61.096 61.300 0.539 0.000 1.158 94 I CB 1.006 39.314 38.000 0.513 0.000 1.315 94 I HN 0.589 nan 8.210 nan 0.000 0.451 95 H N 4.216 123.437 119.070 0.251 0.000 2.679 95 H HA 0.372 5.101 4.556 0.289 0.000 0.360 95 H C -0.684 174.708 175.328 0.106 0.000 1.105 95 H CA -0.378 55.729 56.048 0.098 0.000 1.196 95 H CB 0.913 30.715 29.762 0.066 0.000 1.636 95 H HN 0.663 nan 8.280 nan 0.000 0.531 96 H N 2.218 121.455 119.070 0.278 0.000 2.756 96 H HA -0.252 4.563 4.556 0.431 0.000 0.315 96 H C -1.033 174.399 175.328 0.174 0.000 1.210 96 H CA 0.434 56.623 56.048 0.235 0.000 1.150 96 H CB -1.049 28.873 29.762 0.267 0.000 1.463 96 H HN 0.378 nan 8.280 nan 0.000 0.427 97 Y N 2.270 122.628 120.300 0.097 0.000 2.632 97 Y HA 0.087 4.833 4.550 0.326 0.000 0.336 97 Y C 1.095 176.939 175.900 -0.093 0.000 1.237 97 Y CA -0.878 57.219 58.100 -0.004 0.000 1.595 97 Y CB -0.020 38.438 38.460 -0.003 0.000 1.508 97 Y HN 0.304 nan 8.280 nan 0.000 0.480 98 E N 2.334 122.657 120.200 0.205 0.000 2.110 98 E HA -0.215 4.366 4.350 0.384 0.000 0.193 98 E C 1.337 177.887 176.600 -0.083 0.000 0.988 98 E CA 1.416 57.852 56.400 0.061 0.000 0.804 98 E CB 0.222 29.967 29.700 0.075 0.000 0.745 98 E HN 0.679 nan 8.360 nan 0.000 0.458 99 E N 0.745 120.875 120.200 -0.117 0.000 2.150 99 E HA -0.110 4.470 4.350 0.384 0.000 0.193 99 E C 1.952 178.183 176.600 -0.615 0.000 0.985 99 E CA 0.205 56.372 56.400 -0.387 0.000 0.814 99 E CB -0.215 29.105 29.700 -0.633 0.000 0.752 99 E HN 0.078 nan 8.360 nan 0.000 0.466 100 L N 0.036 120.760 121.223 -0.830 0.000 2.046 100 L HA -0.139 4.431 4.340 0.384 0.000 0.208 100 L C 1.781 178.338 176.870 -0.520 0.000 1.077 100 L CA 1.599 55.931 54.840 -0.847 0.000 0.747 100 L CB -0.230 41.049 42.059 -1.301 0.000 0.896 100 L HN 0.137 nan 8.230 nan 0.000 0.432 101 M N -0.660 118.647 119.600 -0.489 0.000 2.132 101 M HA -0.125 4.586 4.480 0.384 0.000 0.263 101 M C 1.879 177.967 176.300 -0.352 0.000 1.065 101 M CA 1.342 56.331 55.300 -0.519 0.000 1.122 101 M CB -1.564 30.578 32.600 -0.764 0.000 1.365 101 M HN 0.326 nan 8.290 nan 0.000 0.411 102 N N 0.122 118.670 118.700 -0.253 0.000 2.376 102 N HA -0.057 4.914 4.740 0.384 0.000 0.177 102 N C 0.098 175.545 175.510 -0.105 0.000 1.024 102 N CA 0.828 53.791 53.050 -0.145 0.000 0.893 102 N CB 0.124 38.558 38.487 -0.089 0.000 0.980 102 N HN 0.268 nan 8.380 nan 0.000 0.439 103 D N -0.779 119.551 120.400 -0.117 0.000 2.849 103 D HA 0.215 5.085 4.640 0.384 0.000 0.314 103 D C -2.141 174.144 176.300 -0.025 0.000 1.210 103 D CA -1.736 52.250 54.000 -0.024 0.000 0.756 103 D CB 0.846 41.694 40.800 0.081 0.000 1.222 103 D HN -0.053 nan 8.370 nan 0.000 0.521 104 P HA -0.066 nan 4.420 nan 0.000 0.221 104 P C 1.077 178.352 177.300 -0.041 0.000 1.150 104 P CA 0.821 63.856 63.100 -0.108 0.000 0.800 104 P CB 0.675 32.299 31.700 -0.125 0.000 0.787 105 E N 0.409 120.598 120.200 -0.018 0.000 2.058 105 E HA -0.189 4.391 4.350 0.384 0.000 0.194 105 E C 2.026 178.626 176.600 0.000 0.000 0.997 105 E CA 1.378 57.776 56.400 -0.003 0.000 0.801 105 E CB -0.688 29.013 29.700 0.002 0.000 0.746 105 E HN 0.434 nan 8.360 nan 0.000 0.450 106 E N -0.766 119.433 120.200 -0.003 0.000 2.122 106 E HA -0.056 4.525 4.350 0.384 0.000 0.190 106 E C 1.682 178.193 176.600 -0.148 0.000 0.977 106 E CA 0.533 56.896 56.400 -0.061 0.000 0.820 106 E CB 0.061 29.710 29.700 -0.085 0.000 0.770 106 E HN 0.400 nan 8.360 nan 0.000 0.462 107 H N 0.188 119.211 119.070 -0.078 0.000 2.553 107 H HA 0.070 4.860 4.556 0.390 0.000 0.265 107 H C 1.873 177.138 175.328 -0.104 0.000 0.964 107 H CA 0.441 56.414 56.048 -0.126 0.000 1.156 107 H CB 0.519 30.104 29.762 -0.296 0.000 1.411 107 H HN 0.052 nan 8.280 nan 0.000 0.558 108 K N 1.807 122.221 120.400 0.023 0.000 2.044 108 K HA -0.210 4.341 4.320 0.384 0.000 0.210 108 K C 2.047 178.724 176.600 0.128 0.000 1.049 108 K CA 1.813 58.153 56.287 0.089 0.000 0.927 108 K CB 0.130 32.669 32.500 0.065 0.000 0.713 108 K HN 0.250 nan 8.250 nan 0.000 0.443 109 E N 0.406 120.632 120.200 0.044 0.000 2.058 109 E HA -0.271 4.310 4.350 0.384 0.000 0.194 109 E C 2.251 178.749 176.600 -0.170 0.000 0.997 109 E CA 1.364 57.778 56.400 0.023 0.000 0.801 109 E CB -0.069 29.687 29.700 0.093 0.000 0.746 109 E HN 0.297 nan 8.360 nan 0.000 0.450 110 R N -0.465 119.748 120.500 -0.479 0.000 2.073 110 R HA -0.182 4.388 4.340 0.384 0.000 0.234 110 R C 2.330 178.513 176.300 -0.194 0.000 1.134 110 R CA 1.645 57.187 56.100 -0.930 0.000 0.952 110 R CB -0.524 29.348 30.300 -0.712 0.000 0.850 110 R HN 0.263 nan 8.270 nan 0.000 0.433 111 F N 1.242 121.184 119.950 -0.012 0.000 2.095 111 F HA -0.196 4.514 4.527 0.305 0.000 0.298 111 F C 1.673 177.548 175.800 0.125 0.000 1.104 111 F CA 1.650 59.740 58.000 0.151 0.000 1.232 111 F CB -0.287 38.798 39.000 0.141 0.000 0.987 111 F HN 0.011 nan 8.300 nan 0.000 0.475 112 L N -0.201 121.025 121.223 0.006 0.000 2.141 112 L HA -0.128 4.443 4.340 0.384 0.000 0.209 112 L C 2.760 179.605 176.870 -0.041 0.000 1.094 112 L CA 0.976 55.789 54.840 -0.045 0.000 0.763 112 L CB -1.172 40.936 42.059 0.081 0.000 0.908 112 L HN 0.260 nan 8.230 nan 0.000 0.437 113 A N 0.164 122.966 122.820 -0.030 0.000 1.969 113 A HA -0.105 4.446 4.320 0.384 0.000 0.218 113 A C 2.257 179.810 177.584 -0.051 0.000 1.169 113 A CA 1.088 53.142 52.037 0.029 0.000 0.635 113 A CB -0.502 18.611 19.000 0.188 0.000 0.810 113 A HN 0.333 nan 8.150 nan 0.000 0.445 114 L N -2.631 118.487 121.223 -0.174 0.000 2.017 114 L HA -0.219 4.352 4.340 0.384 0.000 0.208 114 L C 2.604 179.183 176.870 -0.485 0.000 1.073 114 L CA 1.531 56.157 54.840 -0.357 0.000 0.745 114 L CB -0.580 41.206 42.059 -0.454 0.000 0.894 114 L HN 0.607 nan 8.230 nan 0.000 0.432 115 W N 0.592 121.631 121.300 -0.434 0.000 2.374 115 W HA -0.195 4.687 4.660 0.371 0.000 0.288 115 W C 2.766 179.112 176.519 -0.289 0.000 1.218 115 W CA 0.982 58.074 57.345 -0.422 0.000 1.245 115 W CB 0.047 29.232 29.460 -0.460 0.000 1.126 115 W HN 0.074 nan 8.180 nan 0.000 0.545 116 K N 0.484 120.902 120.400 0.031 0.000 2.063 116 K HA -0.258 4.292 4.320 0.384 0.000 0.208 116 K C 1.896 178.487 176.600 -0.015 0.000 1.048 116 K CA 1.845 58.145 56.287 0.021 0.000 0.928 116 K CB -0.229 32.289 32.500 0.029 0.000 0.713 116 K HN 0.213 nan 8.250 nan 0.000 0.442 117 Q N 0.112 119.887 119.800 -0.042 0.000 2.079 117 Q HA -0.099 4.472 4.340 0.384 0.000 0.200 117 Q C 2.178 178.145 176.000 -0.054 0.000 0.974 117 Q CA 1.493 57.291 55.803 -0.009 0.000 0.840 117 Q CB -0.048 28.735 28.738 0.075 0.000 0.898 117 Q HN 0.356 nan 8.270 nan 0.000 0.430 118 I N 0.736 121.195 120.570 -0.186 0.000 2.179 118 I HA -0.268 4.133 4.170 0.384 0.000 0.242 118 I C 2.459 178.450 176.117 -0.209 0.000 1.088 118 I CA 1.056 62.200 61.300 -0.261 0.000 1.357 118 I CB -0.426 37.131 38.000 -0.738 0.000 1.051 118 I HN 0.147 nan 8.210 nan 0.000 0.409 119 A N 0.196 122.913 122.820 -0.171 0.000 1.902 119 A HA -0.289 4.261 4.320 0.384 0.000 0.217 119 A C 2.073 179.653 177.584 -0.008 0.000 1.181 119 A CA 2.220 54.182 52.037 -0.125 0.000 0.623 119 A CB -0.672 18.324 19.000 -0.008 0.000 0.818 119 A HN 0.423 nan 8.150 nan 0.000 0.443 120 D N -0.609 119.756 120.400 -0.058 0.000 2.117 120 D HA -0.171 4.700 4.640 0.384 0.000 0.197 120 D C 2.122 178.331 176.300 -0.152 0.000 0.987 120 D CA 1.314 55.276 54.000 -0.064 0.000 0.829 120 D CB -0.231 40.530 40.800 -0.066 0.000 0.961 120 D HN 0.485 nan 8.370 nan 0.000 0.460 121 R N -1.329 118.952 120.500 -0.366 0.000 2.092 121 R HA -0.130 4.441 4.340 0.384 0.000 0.231 121 R C 1.242 177.193 176.300 -0.582 0.000 1.119 121 R CA 1.072 56.776 56.100 -0.660 0.000 0.970 121 R CB -0.092 29.427 30.300 -1.302 0.000 0.864 121 R HN 0.240 nan 8.270 nan 0.000 0.440 122 Y N 0.559 120.790 120.300 -0.116 0.000 2.507 122 Y HA 0.146 4.924 4.550 0.380 0.000 0.254 122 Y C 1.422 177.460 175.900 0.231 0.000 1.171 122 Y CA -0.228 57.808 58.100 -0.108 0.000 1.238 122 Y CB 0.264 38.601 38.460 -0.205 0.000 1.148 122 Y HN 0.082 nan 8.280 nan 0.000 0.525 123 K N -0.472 120.143 120.400 0.359 0.000 2.152 123 K HA -0.163 4.388 4.320 0.384 0.000 0.206 123 K C 0.229 177.099 176.600 0.450 0.000 1.048 123 K CA 2.035 58.581 56.287 0.432 0.000 0.933 123 K CB -0.063 32.586 32.500 0.248 0.000 0.721 123 K HN 0.127 nan 8.250 nan 0.000 0.447 124 D N -0.408 120.222 120.400 0.384 0.000 2.340 124 D HA 0.063 4.934 4.640 0.384 0.000 0.217 124 D C -0.270 176.224 176.300 0.324 0.000 1.081 124 D CA 0.001 54.167 54.000 0.278 0.000 0.842 124 D CB 0.033 40.928 40.800 0.158 0.000 0.934 124 D HN 0.085 nan 8.370 nan 0.000 0.511 125 Y N 1.139 121.605 120.300 0.277 0.000 2.330 125 Y HA 0.173 4.960 4.550 0.394 0.000 0.341 125 Y C -1.584 174.481 175.900 0.275 0.000 1.278 125 Y CA -1.863 56.378 58.100 0.235 0.000 1.453 125 Y CB -0.344 38.239 38.460 0.204 0.000 1.342 125 Y HN -0.145 nan 8.280 nan 0.000 0.590 126 P HA -0.003 nan 4.420 nan 0.000 0.269 126 P C -0.079 177.297 177.300 0.127 0.000 1.217 126 P CA 0.231 63.404 63.100 0.123 0.000 0.783 126 P CB 0.513 32.250 31.700 0.060 0.000 0.898 127 E N -0.334 119.842 120.200 -0.039 0.000 2.409 127 E HA -0.110 4.470 4.350 0.384 0.000 0.198 127 E C 0.961 177.444 176.600 -0.194 0.000 1.024 127 E CA 1.229 57.529 56.400 -0.168 0.000 0.861 127 E CB -0.591 29.005 29.700 -0.174 0.000 0.788 127 E HN 0.572 nan 8.360 nan 0.000 0.521 128 T N -0.972 113.550 114.554 -0.053 0.000 3.144 128 T HA 0.166 4.746 4.350 0.384 0.000 0.249 128 T C 0.310 175.080 174.700 0.117 0.000 1.089 128 T CA -0.392 61.735 62.100 0.045 0.000 0.989 128 T CB 0.006 68.946 68.868 0.120 0.000 0.992 128 T HN -0.071 nan 8.240 nan 0.000 0.540 129 L N 1.747 122.958 121.223 -0.021 0.000 2.289 129 L HA 0.668 5.239 4.340 0.384 0.000 0.285 129 L C -1.435 175.244 176.870 -0.318 0.000 1.049 129 L CA -1.116 53.696 54.840 -0.046 0.000 0.804 129 L CB 0.283 42.261 42.059 -0.136 0.000 1.195 129 L HN 0.079 nan 8.230 nan 0.000 0.428 130 F N 4.747 124.584 119.950 -0.189 0.000 2.495 130 F HA 0.512 5.266 4.527 0.377 0.000 0.327 130 F C -0.570 175.245 175.800 0.025 0.000 1.103 130 F CA -0.447 57.442 58.000 -0.185 0.000 0.949 130 F CB 1.403 40.323 39.000 -0.134 0.000 1.142 130 F HN 0.188 nan 8.300 nan 0.000 0.457 131 F N 1.500 121.581 119.950 0.217 0.000 2.361 131 F HA 0.280 5.037 4.527 0.383 0.000 0.364 131 F C 0.335 176.274 175.800 0.230 0.000 1.120 131 F CA -1.464 56.690 58.000 0.257 0.000 1.102 131 F CB 0.921 39.948 39.000 0.045 0.000 1.183 131 F HN 0.426 nan 8.300 nan 0.000 0.476 132 E N 4.254 124.817 120.200 0.604 0.000 2.081 132 E HA 0.286 4.867 4.350 0.384 0.000 0.281 132 E C 0.949 177.918 176.600 0.615 0.000 0.986 132 E CA -0.220 56.477 56.400 0.495 0.000 0.796 132 E CB 0.677 30.668 29.700 0.484 0.000 1.085 132 E HN 0.673 nan 8.360 nan 0.000 0.398 133 I N 3.686 124.496 120.570 0.401 0.000 2.087 133 I HA -0.220 4.181 4.170 0.384 0.000 0.240 133 I C 0.688 177.346 176.117 0.902 0.000 1.054 133 I CA 1.228 62.814 61.300 0.477 0.000 1.311 133 I CB -0.120 38.081 38.000 0.335 0.000 1.024 133 I HN 0.446 nan 8.210 nan 0.000 0.402 134 L N -0.064 121.523 121.223 0.608 0.000 2.588 134 L HA 0.342 4.913 4.340 0.384 0.000 0.263 134 L C -0.730 176.161 176.870 0.035 0.000 0.935 134 L CA -0.475 54.575 54.840 0.349 0.000 0.891 134 L CB 1.348 43.501 42.059 0.158 0.000 1.318 134 L HN -0.005 nan 8.230 nan 0.000 0.409 135 N N 3.593 122.286 118.700 -0.013 0.000 2.452 135 N HA 0.192 5.163 4.740 0.384 0.000 0.266 135 N C -0.646 174.683 175.510 -0.302 0.000 1.175 135 N CA 0.551 53.488 53.050 -0.188 0.000 0.945 135 N CB 0.349 38.497 38.487 -0.565 0.000 1.063 135 N HN 0.643 nan 8.380 nan 0.000 0.472 136 E N 0.417 120.429 120.200 -0.313 0.000 2.246 136 E HA -0.199 4.382 4.350 0.384 0.000 0.173 136 E C -2.193 174.184 176.600 -0.372 0.000 1.532 136 E CA -0.117 56.107 56.400 -0.293 0.000 0.672 136 E CB -1.228 28.434 29.700 -0.064 0.000 1.078 136 E HN 0.592 nan 8.360 nan 0.000 0.338 137 P HA -0.051 nan 4.420 nan 0.000 0.264 137 P C -0.239 176.699 177.300 -0.604 0.000 1.193 137 P CA 0.877 63.520 63.100 -0.762 0.000 0.763 137 P CB 0.502 31.487 31.700 -1.191 0.000 0.810 138 H N 0.533 119.177 119.070 -0.710 0.000 2.918 138 H HA 0.526 5.304 4.556 0.370 0.000 0.303 138 H C 0.480 175.482 175.328 -0.543 0.000 1.380 138 H CA -0.480 55.083 56.048 -0.809 0.000 1.134 138 H CB 0.420 29.134 29.762 -1.746 0.000 1.842 138 H HN 0.681 nan 8.280 nan 0.000 0.533 139 G N 0.881 109.514 108.800 -0.279 0.000 2.561 139 G HA2 -0.408 3.783 3.960 0.384 0.000 0.289 139 G HA3 -0.408 3.783 3.960 0.384 0.000 0.289 139 G C 0.557 175.365 174.900 -0.153 0.000 1.169 139 G CA 0.667 45.676 45.100 -0.152 0.000 0.980 139 G HN 0.673 nan 8.290 nan 0.000 0.550 140 N N 0.227 118.832 118.700 -0.158 0.000 2.459 140 N HA 0.021 4.991 4.740 0.384 0.000 0.181 140 N C 1.276 176.704 175.510 -0.137 0.000 1.046 140 N CA 0.776 53.755 53.050 -0.118 0.000 0.904 140 N CB -0.188 38.241 38.487 -0.096 0.000 0.964 140 N HN 0.450 nan 8.380 nan 0.000 0.444 141 L N 2.750 123.842 121.223 -0.217 0.000 2.415 141 L HA 0.086 4.656 4.340 0.384 0.000 0.269 141 L C 0.576 177.360 176.870 -0.143 0.000 1.244 141 L CA -0.132 54.592 54.840 -0.193 0.000 1.113 141 L CB -0.956 40.923 42.059 -0.301 0.000 1.352 141 L HN 0.066 nan 8.230 nan 0.000 0.433 142 T N 1.579 116.094 114.554 -0.065 0.000 2.766 142 T HA 0.262 4.843 4.350 0.384 0.000 0.295 142 T C -1.557 173.165 174.700 0.038 0.000 1.024 142 T CA -1.245 60.839 62.100 -0.027 0.000 1.018 142 T CB 0.409 69.272 68.868 -0.007 0.000 1.002 142 T HN 0.310 nan 8.240 nan 0.000 0.532 143 P HA -0.092 nan 4.420 nan 0.000 0.216 143 P C 1.485 178.860 177.300 0.126 0.000 1.150 143 P CA 1.102 64.275 63.100 0.121 0.000 0.843 143 P CB 0.076 31.826 31.700 0.083 0.000 0.787 144 E N 0.091 120.334 120.200 0.072 0.000 2.047 144 E HA -0.193 4.387 4.350 0.384 0.000 0.191 144 E C 1.759 178.386 176.600 0.046 0.000 0.987 144 E CA 1.184 57.614 56.400 0.049 0.000 0.799 144 E CB -0.149 29.570 29.700 0.033 0.000 0.752 144 E HN 0.130 nan 8.360 nan 0.000 0.449 145 K N 0.047 120.479 120.400 0.053 0.000 2.211 145 K HA -0.138 4.412 4.320 0.384 0.000 0.203 145 K C 1.895 178.553 176.600 0.098 0.000 1.050 145 K CA 1.083 57.398 56.287 0.046 0.000 0.945 145 K CB -0.269 32.242 32.500 0.019 0.000 0.732 145 K HN 0.432 nan 8.250 nan 0.000 0.451 146 W N 2.085 123.339 121.300 -0.077 0.000 2.381 146 W HA -0.169 4.727 4.660 0.393 0.000 0.301 146 W C 1.116 177.612 176.519 -0.039 0.000 1.205 146 W CA 0.831 58.127 57.345 -0.082 0.000 1.285 146 W CB -0.073 29.328 29.460 -0.099 0.000 1.133 146 W HN 0.094 nan 8.180 nan 0.000 0.521 147 N N 1.056 119.645 118.700 -0.185 0.000 2.104 147 N HA -0.213 4.758 4.740 0.384 0.000 0.190 147 N C 1.486 176.862 175.510 -0.223 0.000 1.024 147 N CA 2.178 55.061 53.050 -0.279 0.000 0.853 147 N CB -0.717 37.708 38.487 -0.102 0.000 1.008 147 N HN 0.457 nan 8.380 nan 0.000 0.424 148 E N 0.315 120.448 120.200 -0.111 0.000 2.028 148 E HA -0.146 4.435 4.350 0.384 0.000 0.191 148 E C 1.919 178.475 176.600 -0.074 0.000 0.988 148 E CA 0.605 56.968 56.400 -0.061 0.000 0.799 148 E CB -0.204 29.488 29.700 -0.014 0.000 0.755 148 E HN 0.122 nan 8.360 nan 0.000 0.447 149 L N 1.675 122.853 121.223 -0.076 0.000 2.046 149 L HA -0.147 4.423 4.340 0.384 0.000 0.208 149 L C 2.297 179.100 176.870 -0.113 0.000 1.077 149 L CA 1.419 56.249 54.840 -0.017 0.000 0.747 149 L CB -0.551 41.554 42.059 0.077 0.000 0.896 149 L HN 0.194 nan 8.230 nan 0.000 0.432 150 L N -1.586 119.335 121.223 -0.502 0.000 2.093 150 L HA -0.115 4.456 4.340 0.384 0.000 0.208 150 L C 2.280 178.976 176.870 -0.290 0.000 1.085 150 L CA 2.109 56.572 54.840 -0.628 0.000 0.755 150 L CB -1.436 39.847 42.059 -1.292 0.000 0.904 150 L HN 0.419 nan 8.230 nan 0.000 0.435 151 E N 0.230 120.306 120.200 -0.208 0.000 2.077 151 E HA -0.234 4.346 4.350 0.384 0.000 0.193 151 E C 2.069 178.716 176.600 0.078 0.000 0.989 151 E CA 1.450 57.830 56.400 -0.035 0.000 0.800 151 E CB -0.132 29.579 29.700 0.018 0.000 0.746 151 E HN 0.712 nan 8.360 nan 0.000 0.452 152 E N 0.133 120.359 120.200 0.043 0.000 2.077 152 E HA -0.196 4.385 4.350 0.384 0.000 0.193 152 E C 2.114 178.754 176.600 0.067 0.000 0.989 152 E CA 0.845 57.288 56.400 0.071 0.000 0.800 152 E CB -0.162 29.584 29.700 0.076 0.000 0.746 152 E HN 0.384 nan 8.360 nan 0.000 0.452 153 A N 1.475 124.325 122.820 0.050 0.000 1.902 153 A HA -0.167 4.384 4.320 0.384 0.000 0.217 153 A C 2.234 179.772 177.584 -0.077 0.000 1.181 153 A CA 1.042 53.063 52.037 -0.027 0.000 0.623 153 A CB -0.672 18.315 19.000 -0.022 0.000 0.818 153 A HN 0.124 nan 8.150 nan 0.000 0.443 154 L N -0.695 120.515 121.223 -0.022 0.000 2.012 154 L HA -0.240 4.330 4.340 0.384 0.000 0.210 154 L C 2.635 179.651 176.870 0.243 0.000 1.073 154 L CA 1.895 56.777 54.840 0.070 0.000 0.748 154 L CB -0.455 41.624 42.059 0.032 0.000 0.891 154 L HN 0.379 nan 8.230 nan 0.000 0.431 155 K N -0.528 120.026 120.400 0.257 0.000 2.057 155 K HA -0.152 4.398 4.320 0.384 0.000 0.207 155 K C 2.021 178.650 176.600 0.048 0.000 1.049 155 K CA 1.288 57.645 56.287 0.117 0.000 0.931 155 K CB -0.284 32.236 32.500 0.033 0.000 0.714 155 K HN 0.112 nan 8.250 nan 0.000 0.440 156 V N 1.835 121.773 119.914 0.040 0.000 2.261 156 V HA -0.252 4.099 4.120 0.384 0.000 0.246 156 V C 2.214 178.324 176.094 0.026 0.000 1.047 156 V CA 1.718 64.032 62.300 0.025 0.000 1.015 156 V CB -0.374 31.463 31.823 0.023 0.000 0.642 156 V HN 0.259 nan 8.190 nan 0.000 0.446 157 I N -0.632 119.940 120.570 0.003 0.000 2.226 157 I HA -0.189 4.212 4.170 0.384 0.000 0.245 157 I C 2.636 178.803 176.117 0.083 0.000 1.100 157 I CA 1.292 62.602 61.300 0.018 0.000 1.374 157 I CB -0.424 37.532 38.000 -0.073 0.000 1.057 157 I HN 0.179 nan 8.210 nan 0.000 0.413 158 R N 0.708 121.266 120.500 0.098 0.000 2.235 158 R HA -0.039 4.531 4.340 0.384 0.000 0.213 158 R C 2.374 178.713 176.300 0.065 0.000 1.059 158 R CA 1.310 57.480 56.100 0.116 0.000 0.997 158 R CB -0.718 29.704 30.300 0.202 0.000 0.884 158 R HN 0.492 nan 8.270 nan 0.000 0.462 159 S N -0.468 115.255 115.700 0.039 0.000 2.481 159 S HA 0.022 4.723 4.470 0.384 0.000 0.231 159 S C 1.819 176.437 174.600 0.031 0.000 0.996 159 S CA 0.597 58.806 58.200 0.015 0.000 0.942 159 S CB -0.044 63.157 63.200 0.001 0.000 0.768 159 S HN 0.238 nan 8.310 nan 0.000 0.520 160 I N 0.095 120.699 120.570 0.056 0.000 3.971 160 I HA 0.287 4.687 4.170 0.384 0.000 0.303 160 I C -0.151 176.027 176.117 0.102 0.000 1.233 160 I CA 0.172 61.513 61.300 0.068 0.000 1.346 160 I CB 0.611 38.650 38.000 0.066 0.000 1.273 160 I HN 0.188 nan 8.210 nan 0.000 0.448 161 D N 1.191 121.672 120.400 0.135 0.000 2.575 161 D HA 0.225 5.095 4.640 0.384 0.000 0.250 161 D C -0.271 176.112 176.300 0.137 0.000 1.279 161 D CA -0.200 53.912 54.000 0.187 0.000 0.925 161 D CB 1.402 42.422 40.800 0.366 0.000 1.261 161 D HN -0.020 nan 8.370 nan 0.000 0.567 162 K N 2.846 123.290 120.400 0.073 0.000 2.455 162 K HA 0.133 4.684 4.320 0.384 0.000 0.206 162 K C 1.171 177.753 176.600 -0.030 0.000 1.027 162 K CA -0.139 56.170 56.287 0.036 0.000 1.113 162 K CB 1.291 33.810 32.500 0.031 0.000 0.850 162 K HN 0.199 nan 8.250 nan 0.000 0.503 163 K N 0.208 120.557 120.400 -0.085 0.000 2.240 163 K HA 0.058 4.609 4.320 0.384 0.000 0.202 163 K C -0.041 176.331 176.600 -0.380 0.000 1.053 163 K CA 0.373 56.505 56.287 -0.258 0.000 0.973 163 K CB 0.301 32.571 32.500 -0.383 0.000 0.924 163 K HN 0.124 nan 8.250 nan 0.000 0.477 164 H N 0.721 119.667 119.070 -0.206 0.000 2.582 164 H HA 0.128 4.917 4.556 0.389 0.000 0.345 164 H C -0.634 174.469 175.328 -0.375 0.000 1.104 164 H CA -0.067 55.720 56.048 -0.436 0.000 1.390 164 H CB 1.490 30.762 29.762 -0.816 0.000 1.461 164 H HN -0.025 nan 8.280 nan 0.000 0.551 165 T N 4.078 118.413 114.554 -0.364 0.000 2.870 165 T HA 0.202 4.783 4.350 0.384 0.000 0.300 165 T C 0.656 175.300 174.700 -0.093 0.000 0.989 165 T CA -0.165 61.801 62.100 -0.223 0.000 1.139 165 T CB 0.081 68.811 68.868 -0.231 0.000 0.920 165 T HN 0.327 nan 8.240 nan 0.000 0.537 166 I N 3.467 124.035 120.570 -0.004 0.000 2.428 166 I HA 0.423 4.824 4.170 0.384 0.000 0.296 166 I C 0.039 176.211 176.117 0.093 0.000 0.985 166 I CA -0.744 60.589 61.300 0.054 0.000 1.260 166 I CB 1.259 39.256 38.000 -0.005 0.000 1.389 166 I HN 0.437 nan 8.210 nan 0.000 0.484 167 I N 6.812 127.477 120.570 0.159 0.000 2.362 167 I HA 0.413 4.814 4.170 0.384 0.000 0.289 167 I C -0.529 175.710 176.117 0.202 0.000 0.994 167 I CA -0.414 61.000 61.300 0.190 0.000 1.158 167 I CB 1.359 39.515 38.000 0.260 0.000 1.315 167 I HN 0.348 nan 8.210 nan 0.000 0.451 168 I N 5.475 126.149 120.570 0.173 0.000 2.389 168 I HA 0.462 4.862 4.170 0.384 0.000 0.288 168 I C 0.685 176.940 176.117 0.231 0.000 0.999 168 I CA -0.355 61.077 61.300 0.221 0.000 1.129 168 I CB 1.748 39.811 38.000 0.106 0.000 1.288 168 I HN 0.604 nan 8.210 nan 0.000 0.444 169 G N 3.457 112.444 108.800 0.311 0.000 2.537 169 G HA2 0.626 4.817 3.960 0.384 0.000 0.297 169 G HA3 0.626 4.817 3.960 0.384 0.000 0.297 169 G C -0.217 174.778 174.900 0.159 0.000 1.310 169 G CA -0.318 44.837 45.100 0.092 0.000 1.027 169 G HN 0.556 nan 8.290 nan 0.000 0.505 170 T N -2.777 111.728 114.554 -0.081 0.000 2.943 170 T HA 0.721 5.302 4.350 0.384 0.000 0.284 170 T C 0.500 175.035 174.700 -0.276 0.000 1.015 170 T CA 0.061 62.124 62.100 -0.062 0.000 1.042 170 T CB 1.630 70.429 68.868 -0.114 0.000 1.055 170 T HN 0.943 nan 8.240 nan 0.000 0.500 171 A N 0.434 123.137 122.820 -0.195 0.000 2.336 171 A HA 0.559 5.109 4.320 0.384 0.000 0.278 171 A C 0.428 177.909 177.584 -0.171 0.000 1.371 171 A CA -0.574 51.283 52.037 -0.300 0.000 0.842 171 A CB -0.756 18.171 19.000 -0.121 0.000 1.363 171 A HN 1.061 nan 8.150 nan 0.000 0.517 172 E N -2.350 117.757 120.200 -0.155 0.000 2.269 172 E HA -0.277 4.303 4.350 0.384 0.000 0.223 172 E C -0.949 175.708 176.600 0.095 0.000 1.244 172 E CA 0.959 57.334 56.400 -0.042 0.000 0.713 172 E CB -1.621 28.094 29.700 0.024 0.000 1.178 172 E HN 0.692 nan 8.360 nan 0.000 0.370 173 W N -2.364 118.865 121.300 -0.119 0.000 1.814 173 W HA -0.271 4.621 4.660 0.388 0.000 0.259 173 W C 1.410 177.826 176.519 -0.172 0.000 1.042 173 W CA 1.025 58.277 57.345 -0.156 0.000 0.450 173 W CB -1.819 27.524 29.460 -0.195 0.000 2.061 173 W HN 0.855 nan 8.180 nan 0.000 1.213 174 G N -0.922 107.836 108.800 -0.071 0.000 2.141 174 G HA2 0.044 4.235 3.960 0.384 0.000 0.242 174 G HA3 0.044 4.235 3.960 0.384 0.000 0.242 174 G C 0.658 175.480 174.900 -0.129 0.000 0.982 174 G CA 0.148 45.114 45.100 -0.223 0.000 0.662 174 G HN 1.087 nan 8.290 nan 0.000 0.527 175 G N -0.724 108.077 108.800 0.002 0.000 2.641 175 G HA2 0.619 4.810 3.960 0.384 0.000 0.239 175 G HA3 0.619 4.810 3.960 0.384 0.000 0.239 175 G C 1.270 176.195 174.900 0.042 0.000 1.402 175 G CA -0.199 44.941 45.100 0.068 0.000 1.046 175 G HN 0.337 nan 8.290 nan 0.000 0.565 176 I N 0.654 121.286 120.570 0.102 0.000 2.439 176 I HA -0.141 4.259 4.170 0.384 0.000 0.251 176 I C 3.086 179.233 176.117 0.050 0.000 1.139 176 I CA 1.461 62.828 61.300 0.112 0.000 1.438 176 I CB -0.114 38.005 38.000 0.199 0.000 1.085 176 I HN 0.517 nan 8.210 nan 0.000 0.427 177 S N 1.657 117.365 115.700 0.015 0.000 2.387 177 S HA -0.183 4.518 4.470 0.384 0.000 0.230 177 S C 1.879 176.485 174.600 0.010 0.000 1.035 177 S CA 1.213 59.407 58.200 -0.010 0.000 1.014 177 S CB -0.373 62.817 63.200 -0.016 0.000 0.836 177 S HN 0.419 nan 8.310 nan 0.000 0.466 178 A N 0.165 122.989 122.820 0.007 0.000 2.387 178 A HA 0.571 5.121 4.320 0.384 0.000 0.234 178 A C 1.643 179.221 177.584 -0.011 0.000 1.253 178 A CA -0.054 51.991 52.037 0.013 0.000 0.894 178 A CB -0.380 18.625 19.000 0.007 0.000 0.963 178 A HN 0.444 nan 8.150 nan 0.000 0.508 179 L N 0.004 121.195 121.223 -0.053 0.000 2.042 179 L HA -0.116 4.454 4.340 0.384 0.000 0.210 179 L C 2.002 178.730 176.870 -0.236 0.000 1.076 179 L CA 2.507 57.180 54.840 -0.279 0.000 0.749 179 L CB -0.321 41.523 42.059 -0.358 0.000 0.893 179 L HN 0.408 nan 8.230 nan 0.000 0.432 180 E N -0.267 119.977 120.200 0.072 0.000 2.268 180 E HA -0.184 4.397 4.350 0.384 0.000 0.195 180 E C 2.010 178.741 176.600 0.218 0.000 0.995 180 E CA 1.134 57.679 56.400 0.242 0.000 0.836 180 E CB -0.030 29.862 29.700 0.320 0.000 0.763 180 E HN 0.487 nan 8.360 nan 0.000 0.491 181 K N -0.596 119.886 120.400 0.137 0.000 2.365 181 K HA 0.047 4.598 4.320 0.384 0.000 0.197 181 K C 0.198 176.880 176.600 0.138 0.000 1.042 181 K CA -0.202 56.161 56.287 0.126 0.000 0.987 181 K CB 0.119 32.676 32.500 0.096 0.000 0.779 181 K HN 0.061 nan 8.250 nan 0.000 0.484 182 L N 1.256 122.563 121.223 0.141 0.000 2.455 182 L HA 0.045 4.616 4.340 0.384 0.000 0.272 182 L C -0.359 176.642 176.870 0.219 0.000 1.174 182 L CA 0.652 55.583 54.840 0.152 0.000 0.869 182 L CB 1.058 43.160 42.059 0.071 0.000 1.130 182 L HN -0.174 nan 8.230 nan 0.000 0.474 183 S N 4.378 120.136 115.700 0.096 0.000 2.605 183 S HA 0.682 5.383 4.470 0.384 0.000 0.308 183 S C -1.050 173.529 174.600 -0.034 0.000 1.113 183 S CA -0.689 57.543 58.200 0.054 0.000 1.049 183 S CB 0.905 64.113 63.200 0.014 0.000 1.001 183 S HN 0.433 nan 8.310 nan 0.000 0.480 184 V N 7.153 127.049 119.914 -0.031 0.000 2.370 184 V HA 0.455 4.805 4.120 0.384 0.000 0.283 184 V C -2.217 173.745 176.094 -0.219 0.000 1.023 184 V CA -2.013 60.205 62.300 -0.138 0.000 0.857 184 V CB 1.160 32.930 31.823 -0.088 0.000 0.985 184 V HN 0.721 nan 8.190 nan 0.000 0.443 185 P HA 0.122 nan 4.420 nan 0.000 0.265 185 P C 0.673 177.690 177.300 -0.471 0.000 1.193 185 P CA -0.186 62.653 63.100 -0.436 0.000 0.765 185 P CB 0.611 31.822 31.700 -0.814 0.000 0.823 186 K N 2.636 122.899 120.400 -0.229 0.000 2.283 186 K HA -0.099 4.452 4.320 0.384 0.000 0.202 186 K C 1.799 178.351 176.600 -0.080 0.000 1.048 186 K CA 1.247 57.457 56.287 -0.129 0.000 0.948 186 K CB -0.343 32.139 32.500 -0.031 0.000 0.742 186 K HN 0.738 nan 8.250 nan 0.000 0.458 187 W N 2.055 123.342 121.300 -0.021 0.000 2.465 187 W HA -0.027 4.863 4.660 0.383 0.000 0.268 187 W C 0.310 176.818 176.519 -0.019 0.000 1.242 187 W CA -0.215 57.119 57.345 -0.019 0.000 1.248 187 W CB -0.536 28.913 29.460 -0.020 0.000 1.118 187 W HN -0.086 nan 8.180 nan 0.000 0.587 188 E N 2.453 122.319 120.200 -0.557 0.000 2.194 188 E HA 0.138 4.719 4.350 0.384 0.000 0.284 188 E C -0.135 176.339 176.600 -0.210 0.000 1.035 188 E CA 0.153 56.271 56.400 -0.470 0.000 0.836 188 E CB 1.026 30.200 29.700 -0.878 0.000 1.070 188 E HN 0.115 nan 8.360 nan 0.000 0.401 189 K N 3.527 123.880 120.400 -0.077 0.000 2.501 189 K HA 0.188 4.738 4.320 0.384 0.000 0.204 189 K C -0.066 176.518 176.600 -0.027 0.000 1.067 189 K CA -0.133 56.132 56.287 -0.037 0.000 1.060 189 K CB 0.483 32.989 32.500 0.009 0.000 0.873 189 K HN 0.227 nan 8.250 nan 0.000 0.540 190 N N 1.130 119.802 118.700 -0.046 0.000 2.723 190 N HA 0.161 5.132 4.740 0.384 0.000 0.290 190 N C -1.744 173.732 175.510 -0.058 0.000 1.882 190 N CA -0.064 52.959 53.050 -0.045 0.000 0.851 190 N CB 0.780 39.242 38.487 -0.043 0.000 1.234 190 N HN -0.168 nan 8.380 nan 0.000 0.491 191 S N 0.313 115.971 115.700 -0.069 0.000 2.548 191 S HA 0.608 5.309 4.470 0.384 0.000 0.286 191 S C -0.505 174.057 174.600 -0.063 0.000 1.098 191 S CA -0.542 57.624 58.200 -0.056 0.000 0.930 191 S CB 1.474 64.626 63.200 -0.079 0.000 1.070 191 S HN 0.238 nan 8.310 nan 0.000 0.480 192 I N 2.055 122.615 120.570 -0.018 0.000 2.441 192 I HA 0.418 4.819 4.170 0.384 0.000 0.295 192 I C -0.652 175.486 176.117 0.035 0.000 0.994 192 I CA -0.926 60.355 61.300 -0.031 0.000 1.144 192 I CB 1.790 39.775 38.000 -0.024 0.000 1.314 192 I HN 0.237 nan 8.210 nan 0.000 0.445 193 V N 4.720 124.651 119.914 0.028 0.000 2.432 193 V HA 0.250 4.601 4.120 0.384 0.000 0.275 193 V C 0.322 176.424 176.094 0.013 0.000 1.043 193 V CA -0.107 62.220 62.300 0.045 0.000 0.925 193 V CB 1.432 33.306 31.823 0.085 0.000 0.985 193 V HN 0.758 nan 8.190 nan 0.000 0.466 194 T N 6.333 120.910 114.554 0.038 0.000 2.855 194 T HA 0.765 5.346 4.350 0.384 0.000 0.281 194 T C -0.732 173.904 174.700 -0.108 0.000 1.007 194 T CA -0.311 61.797 62.100 0.015 0.000 1.009 194 T CB 0.613 69.576 68.868 0.157 0.000 0.983 194 T HN 0.435 nan 8.240 nan 0.000 0.455 195 I N 3.350 123.849 120.570 -0.118 0.000 2.647 195 I HA 0.388 4.789 4.170 0.384 0.000 0.295 195 I C -0.397 175.789 176.117 0.115 0.000 1.078 195 I CA -0.944 60.298 61.300 -0.097 0.000 1.048 195 I CB 2.272 40.188 38.000 -0.140 0.000 1.239 195 I HN 0.705 nan 8.210 nan 0.000 0.421 196 H N 4.689 123.782 119.070 0.039 0.000 2.476 196 H HA 0.313 5.089 4.556 0.366 0.000 0.328 196 H C -1.571 173.857 175.328 0.166 0.000 1.073 196 H CA -0.642 55.454 56.048 0.081 0.000 1.229 196 H CB 1.696 31.537 29.762 0.131 0.000 1.432 196 H HN 0.472 nan 8.280 nan 0.000 0.477 197 Y N 3.441 123.788 120.300 0.079 0.000 2.345 197 Y HA 0.143 4.922 4.550 0.382 0.000 0.331 197 Y C -1.093 174.879 175.900 0.121 0.000 0.959 197 Y CA -0.560 57.654 58.100 0.189 0.000 1.204 197 Y CB 0.487 39.131 38.460 0.308 0.000 1.135 197 Y HN 0.663 nan 8.280 nan 0.000 0.477 198 Y N 2.295 122.604 120.300 0.016 0.000 2.738 198 Y HA 0.276 5.052 4.550 0.377 0.000 0.249 198 Y C -0.126 175.775 175.900 0.003 0.000 1.157 198 Y CA -0.854 57.337 58.100 0.152 0.000 1.189 198 Y CB 0.099 38.711 38.460 0.254 0.000 1.262 198 Y HN 0.490 nan 8.280 nan 0.000 0.554 199 N N 2.499 121.051 118.700 -0.247 0.000 2.514 199 N HA 0.222 5.193 4.740 0.384 0.000 0.277 199 N C -2.855 172.863 175.510 0.346 0.000 1.126 199 N CA -1.897 51.126 53.050 -0.045 0.000 0.978 199 N CB 0.663 39.040 38.487 -0.184 0.000 1.106 199 N HN -0.061 nan 8.380 nan 0.000 0.461 200 P HA 0.107 nan 4.420 nan 0.000 0.276 200 P C 0.533 177.905 177.300 0.119 0.000 1.235 200 P CA -0.334 62.885 63.100 0.199 0.000 0.772 200 P CB 0.372 32.210 31.700 0.230 0.000 0.871 201 F N 3.701 123.588 119.950 -0.105 0.000 2.126 201 F HA -0.220 4.535 4.527 0.380 0.000 0.299 201 F C 1.773 177.392 175.800 -0.301 0.000 1.096 201 F CA 1.730 59.611 58.000 -0.198 0.000 1.255 201 F CB -0.067 38.739 39.000 -0.323 0.000 0.997 201 F HN 0.359 nan 8.300 nan 0.000 0.479 202 E N -0.761 119.171 120.200 -0.447 0.000 2.268 202 E HA -0.216 4.364 4.350 0.384 0.000 0.195 202 E C 1.894 178.267 176.600 -0.379 0.000 0.995 202 E CA 1.115 56.965 56.400 -0.918 0.000 0.836 202 E CB -0.364 28.599 29.700 -1.229 0.000 0.763 202 E HN 0.563 nan 8.360 nan 0.000 0.491 203 F N 1.567 121.345 119.950 -0.288 0.000 2.118 203 F HA -0.140 4.618 4.527 0.384 0.000 0.293 203 F C 2.624 178.278 175.800 -0.244 0.000 1.102 203 F CA 1.845 59.740 58.000 -0.176 0.000 1.247 203 F CB -0.627 38.324 39.000 -0.081 0.000 1.017 203 F HN -0.082 nan 8.300 nan 0.000 0.475 204 T N -2.623 111.642 114.554 -0.481 0.000 2.915 204 T HA -0.180 4.401 4.350 0.384 0.000 0.269 204 T C 1.019 175.429 174.700 -0.483 0.000 1.071 204 T CA 1.847 63.605 62.100 -0.569 0.000 1.132 204 T CB -0.738 67.988 68.868 -0.236 0.000 0.878 204 T HN 0.450 nan 8.240 nan 0.000 0.479 205 H N 1.674 120.365 119.070 -0.631 0.000 2.486 205 H HA 0.306 5.091 4.556 0.381 0.000 0.284 205 H C 0.299 175.414 175.328 -0.355 0.000 1.103 205 H CA -0.693 54.966 56.048 -0.649 0.000 1.089 205 H CB -0.094 28.955 29.762 -1.188 0.000 1.603 205 H HN 0.662 nan 8.280 nan 0.000 0.557 206 Q N 0.385 120.107 119.800 -0.132 0.000 2.274 206 Q HA 0.194 4.764 4.340 0.384 0.000 0.280 206 Q C 0.804 176.778 176.000 -0.043 0.000 1.047 206 Q CA 0.527 56.369 55.803 0.066 0.000 0.907 206 Q CB 0.627 29.380 28.738 0.024 0.000 1.171 206 Q HN 0.415 nan 8.270 nan 0.000 0.381 207 G N 1.812 110.551 108.800 -0.101 0.000 2.155 207 G HA2 -0.332 3.859 3.960 0.384 0.000 0.257 207 G HA3 -0.332 3.859 3.960 0.384 0.000 0.257 207 G C 0.319 175.074 174.900 -0.241 0.000 0.983 207 G CA -0.055 44.951 45.100 -0.157 0.000 0.676 207 G HN 1.232 nan 8.290 nan 0.000 0.528 208 A N -0.146 122.352 122.820 -0.537 0.000 2.515 208 A HA 0.563 5.114 4.320 0.384 0.000 0.263 208 A C 1.209 178.252 177.584 -0.901 0.000 1.096 208 A CA 1.176 52.488 52.037 -1.207 0.000 0.769 208 A CB 0.141 18.017 19.000 -1.872 0.000 1.040 208 A HN 0.489 nan 8.150 nan 0.000 0.505 209 E N 1.579 121.452 120.200 -0.545 0.000 2.204 209 E HA -0.185 4.396 4.350 0.384 0.000 0.195 209 E C 1.154 177.681 176.600 -0.120 0.000 0.990 209 E CA 2.158 58.441 56.400 -0.196 0.000 0.821 209 E CB -0.139 29.567 29.700 0.010 0.000 0.750 209 E HN 1.011 nan 8.360 nan 0.000 0.477 210 W N -0.988 120.211 121.300 -0.168 0.000 3.290 210 W HA 0.340 5.238 4.660 0.398 0.000 0.287 210 W C -0.492 175.961 176.519 -0.111 0.000 1.288 210 W CA -0.267 56.995 57.345 -0.138 0.000 1.725 210 W CB 0.166 29.537 29.460 -0.149 0.000 1.103 210 W HN -0.316 nan 8.180 nan 0.000 0.670 211 V N 2.648 122.270 119.914 -0.487 0.000 2.350 211 V HA 0.112 4.462 4.120 0.384 0.000 0.285 211 V C 0.262 176.191 176.094 -0.275 0.000 1.014 211 V CA -1.243 60.859 62.300 -0.331 0.000 0.831 211 V CB 1.084 32.702 31.823 -0.343 0.000 1.000 211 V HN 0.095 nan 8.190 nan 0.000 0.433 212 E N 3.315 123.408 120.200 -0.178 0.000 2.480 212 E HA 0.258 4.839 4.350 0.384 0.000 0.258 212 E C 1.275 177.704 176.600 -0.285 0.000 0.984 212 E CA 1.096 57.384 56.400 -0.188 0.000 0.930 212 E CB 0.514 30.145 29.700 -0.115 0.000 0.936 212 E HN 1.096 nan 8.360 nan 0.000 0.466 213 G N 3.096 111.685 108.800 -0.352 0.000 2.148 213 G HA2 -0.359 3.832 3.960 0.384 0.000 0.254 213 G HA3 -0.359 3.832 3.960 0.384 0.000 0.254 213 G C 0.826 175.149 174.900 -0.962 0.000 0.981 213 G CA 0.826 45.633 45.100 -0.488 0.000 0.670 213 G HN 0.684 nan 8.290 nan 0.000 0.528 214 S N -0.649 114.479 115.700 -0.952 0.000 2.453 214 S HA 0.060 4.760 4.470 0.384 0.000 0.231 214 S C 1.621 175.750 174.600 -0.786 0.000 1.005 214 S CA 1.345 58.802 58.200 -1.239 0.000 0.949 214 S CB -0.073 62.750 63.200 -0.628 0.000 0.774 214 S HN 0.576 nan 8.310 nan 0.000 0.510 215 E N 1.478 121.358 120.200 -0.532 0.000 2.160 215 E HA -0.166 4.415 4.350 0.384 0.000 0.195 215 E C 1.985 178.403 176.600 -0.304 0.000 0.991 215 E CA 0.886 57.091 56.400 -0.325 0.000 0.810 215 E CB -0.169 29.386 29.700 -0.243 0.000 0.742 215 E HN 0.596 nan 8.360 nan 0.000 0.466 216 K N 0.106 120.230 120.400 -0.460 0.000 2.286 216 K HA -0.160 4.391 4.320 0.384 0.000 0.203 216 K C 1.099 177.638 176.600 -0.102 0.000 1.045 216 K CA 1.077 57.174 56.287 -0.317 0.000 0.935 216 K CB 0.058 32.320 32.500 -0.398 0.000 0.737 216 K HN 0.233 nan 8.250 nan 0.000 0.460 217 W N 1.101 122.366 121.300 -0.059 0.000 3.278 217 W HA 0.197 5.086 4.660 0.381 0.000 0.308 217 W C 0.123 176.614 176.519 -0.046 0.000 1.253 217 W CA -0.482 56.835 57.345 -0.046 0.000 1.759 217 W CB -0.666 28.755 29.460 -0.064 0.000 1.093 217 W HN -0.091 nan 8.180 nan 0.000 0.648 218 L N 1.171 122.449 121.223 0.092 0.000 2.525 218 L HA 0.241 4.812 4.340 0.384 0.000 0.278 218 L C 1.632 178.536 176.870 0.057 0.000 1.218 218 L CA 1.695 56.557 54.840 0.037 0.000 0.878 218 L CB -0.107 41.938 42.059 -0.023 0.000 1.127 218 L HN 0.373 nan 8.230 nan 0.000 0.492 219 G N 2.140 110.973 108.800 0.055 0.000 2.213 219 G HA2 -0.287 3.903 3.960 0.384 0.000 0.236 219 G HA3 -0.287 3.903 3.960 0.384 0.000 0.236 219 G C 0.356 175.326 174.900 0.117 0.000 0.991 219 G CA 0.040 45.182 45.100 0.070 0.000 0.629 219 G HN 0.591 nan 8.290 nan 0.000 0.517 220 R N 1.404 122.000 120.500 0.160 0.000 2.484 220 R HA 0.534 5.105 4.340 0.384 0.000 0.293 220 R C 0.459 176.970 176.300 0.351 0.000 1.023 220 R CA 0.604 56.839 56.100 0.226 0.000 1.037 220 R CB 0.183 30.636 30.300 0.254 0.000 0.951 220 R HN 0.414 nan 8.270 nan 0.000 0.418 221 K N 3.084 123.627 120.400 0.239 0.000 2.185 221 K HA 0.466 5.016 4.320 0.384 0.000 0.240 221 K C -1.338 175.253 176.600 -0.015 0.000 0.983 221 K CA -0.580 55.827 56.287 0.200 0.000 0.873 221 K CB 1.314 33.872 32.500 0.097 0.000 1.118 221 K HN 0.549 nan 8.250 nan 0.000 0.441 222 W N -0.644 120.427 121.300 -0.382 0.000 2.998 222 W HA 0.500 5.393 4.660 0.388 0.000 0.335 222 W C 0.143 176.508 176.519 -0.257 0.000 1.110 222 W CA -0.095 56.929 57.345 -0.536 0.000 1.230 222 W CB 1.930 30.688 29.460 -1.170 0.000 1.405 222 W HN 0.703 nan 8.180 nan 0.000 0.493 223 G N 2.267 110.484 108.800 -0.971 0.000 3.288 223 G HA2 -0.043 4.148 3.960 0.384 0.000 0.219 223 G HA3 -0.043 4.148 3.960 0.384 0.000 0.219 223 G C 0.011 174.472 174.900 -0.732 0.000 0.944 223 G CA -0.070 44.524 45.100 -0.844 0.000 0.854 223 G HN 0.912 nan 8.290 nan 0.000 0.632 224 S N 0.643 115.939 115.700 -0.673 0.000 2.584 224 S HA 0.475 5.176 4.470 0.384 0.000 0.270 224 S C -0.736 173.574 174.600 -0.483 0.000 1.346 224 S CA -0.040 57.891 58.200 -0.448 0.000 1.018 224 S CB 1.960 64.963 63.200 -0.330 0.000 0.899 224 S HN -0.048 nan 8.310 nan 0.000 0.542 225 P HA -0.058 nan 4.420 nan 0.000 0.218 225 P C 0.731 177.840 177.300 -0.317 0.000 1.148 225 P CA 1.270 64.200 63.100 -0.284 0.000 0.822 225 P CB -0.050 31.539 31.700 -0.186 0.000 0.784 226 D N -0.934 119.274 120.400 -0.319 0.000 2.084 226 D HA -0.157 4.713 4.640 0.384 0.000 0.194 226 D C 1.577 177.609 176.300 -0.446 0.000 0.990 226 D CA 1.168 54.933 54.000 -0.393 0.000 0.826 226 D CB -0.524 40.130 40.800 -0.243 0.000 0.971 226 D HN -0.001 nan 8.370 nan 0.000 0.453 227 D N 0.159 120.316 120.400 -0.405 0.000 2.126 227 D HA -0.202 4.669 4.640 0.384 0.000 0.190 227 D C 2.116 178.186 176.300 -0.383 0.000 1.001 227 D CA 1.032 54.752 54.000 -0.465 0.000 0.841 227 D CB -0.380 39.660 40.800 -1.267 0.000 0.949 227 D HN 0.423 nan 8.370 nan 0.000 0.446 228 Q N 0.086 119.513 119.800 -0.622 0.000 2.084 228 Q HA -0.161 4.409 4.340 0.384 0.000 0.202 228 Q C 2.202 178.124 176.000 -0.130 0.000 0.978 228 Q CA 1.244 56.758 55.803 -0.482 0.000 0.844 228 Q CB -0.099 28.325 28.738 -0.522 0.000 0.898 228 Q HN 0.248 nan 8.270 nan 0.000 0.426 229 K N 0.260 120.541 120.400 -0.198 0.000 2.032 229 K HA -0.216 4.334 4.320 0.384 0.000 0.209 229 K C 1.691 178.265 176.600 -0.044 0.000 1.048 229 K CA 1.669 57.870 56.287 -0.143 0.000 0.927 229 K CB -0.077 32.266 32.500 -0.262 0.000 0.712 229 K HN 0.352 nan 8.250 nan 0.000 0.441 230 H N 0.095 119.192 119.070 0.045 0.000 2.321 230 H HA -0.113 4.674 4.556 0.384 0.000 0.300 230 H C 2.169 177.590 175.328 0.155 0.000 1.087 230 H CA 1.490 57.597 56.048 0.099 0.000 1.319 230 H CB 0.010 29.833 29.762 0.101 0.000 1.379 230 H HN 0.139 nan 8.280 nan 0.000 0.501 231 L N 0.490 121.890 121.223 0.295 0.000 2.017 231 L HA -0.178 4.392 4.340 0.384 0.000 0.208 231 L C 2.093 178.961 176.870 -0.003 0.000 1.073 231 L CA 1.291 56.239 54.840 0.179 0.000 0.745 231 L CB -0.216 41.956 42.059 0.187 0.000 0.894 231 L HN 0.293 nan 8.230 nan 0.000 0.432 232 I N -0.378 120.251 120.570 0.100 0.000 2.286 232 I HA -0.312 4.088 4.170 0.384 0.000 0.248 232 I C 2.407 178.632 176.117 0.180 0.000 1.115 232 I CA 1.374 62.739 61.300 0.108 0.000 1.392 232 I CB -0.292 37.788 38.000 0.134 0.000 1.065 232 I HN 0.356 nan 8.210 nan 0.000 0.418 233 E N 0.520 120.835 120.200 0.190 0.000 2.085 233 E HA -0.266 4.315 4.350 0.384 0.000 0.194 233 E C 2.058 178.839 176.600 0.302 0.000 0.994 233 E CA 1.399 57.933 56.400 0.224 0.000 0.801 233 E CB -0.037 29.791 29.700 0.213 0.000 0.743 233 E HN 0.537 nan 8.360 nan 0.000 0.453 234 E N -0.326 120.072 120.200 0.330 0.000 2.107 234 E HA -0.126 4.455 4.350 0.384 0.000 0.191 234 E C 1.814 178.782 176.600 0.613 0.000 0.982 234 E CA 0.545 57.205 56.400 0.433 0.000 0.809 234 E CB -0.014 29.973 29.700 0.478 0.000 0.756 234 E HN 0.163 nan 8.360 nan 0.000 0.459 235 F N 1.636 121.733 119.950 0.245 0.000 2.186 235 F HA -0.101 4.657 4.527 0.385 0.000 0.299 235 F C 2.043 178.045 175.800 0.336 0.000 1.090 235 F CA 0.747 58.921 58.000 0.291 0.000 1.307 235 F CB -0.551 38.493 39.000 0.073 0.000 1.019 235 F HN -0.006 nan 8.300 nan 0.000 0.489 236 N N -0.258 118.699 118.700 0.429 0.000 2.166 236 N HA -0.202 4.769 4.740 0.384 0.000 0.186 236 N C 1.893 177.608 175.510 0.340 0.000 1.019 236 N CA 0.866 54.101 53.050 0.309 0.000 0.856 236 N CB -0.849 37.777 38.487 0.231 0.000 0.993 236 N HN 0.269 nan 8.380 nan 0.000 0.426 237 F N 1.667 121.774 119.950 0.261 0.000 2.102 237 F HA -0.077 4.679 4.527 0.382 0.000 0.298 237 F C 2.047 178.008 175.800 0.268 0.000 1.105 237 F CA 1.185 59.328 58.000 0.239 0.000 1.239 237 F CB -0.311 38.818 39.000 0.214 0.000 0.991 237 F HN -0.079 nan 8.300 nan 0.000 0.474 238 I N 0.378 121.148 120.570 0.333 0.000 2.179 238 I HA -0.299 4.101 4.170 0.384 0.000 0.242 238 I C 2.530 178.790 176.117 0.237 0.000 1.088 238 I CA 1.927 63.321 61.300 0.157 0.000 1.357 238 I CB -0.756 37.279 38.000 0.059 0.000 1.051 238 I HN 0.277 nan 8.210 nan 0.000 0.409 239 E N 0.939 121.402 120.200 0.439 0.000 2.085 239 E HA -0.315 4.266 4.350 0.384 0.000 0.194 239 E C 2.060 178.800 176.600 0.234 0.000 0.994 239 E CA 1.626 58.284 56.400 0.431 0.000 0.801 239 E CB 0.054 29.952 29.700 0.330 0.000 0.743 239 E HN 0.301 nan 8.360 nan 0.000 0.453 240 E N 0.165 120.453 120.200 0.146 0.000 2.077 240 E HA -0.195 4.385 4.350 0.384 0.000 0.193 240 E C 1.522 178.137 176.600 0.025 0.000 0.989 240 E CA 1.529 57.968 56.400 0.064 0.000 0.800 240 E CB -0.638 29.085 29.700 0.039 0.000 0.746 240 E HN 0.467 nan 8.360 nan 0.000 0.452 241 W N 0.512 121.684 121.300 -0.214 0.000 2.335 241 W HA -0.216 4.677 4.660 0.388 0.000 0.311 241 W C 2.745 179.213 176.519 -0.084 0.000 1.213 241 W CA 2.416 59.634 57.345 -0.212 0.000 1.274 241 W CB -0.759 28.498 29.460 -0.339 0.000 1.148 241 W HN 0.117 nan 8.180 nan 0.000 0.498 242 S N 0.273 116.147 115.700 0.290 0.000 2.359 242 S HA -0.261 4.439 4.470 0.384 0.000 0.224 242 S C 1.864 176.506 174.600 0.069 0.000 1.035 242 S CA 2.018 60.351 58.200 0.223 0.000 1.018 242 S CB -0.390 62.994 63.200 0.307 0.000 0.876 242 S HN 0.356 nan 8.310 nan 0.000 0.448 243 K N 0.546 120.984 120.400 0.064 0.000 2.103 243 K HA -0.007 4.544 4.320 0.384 0.000 0.204 243 K C 2.383 178.938 176.600 -0.075 0.000 1.052 243 K CA 1.122 57.421 56.287 0.021 0.000 0.945 243 K CB -0.162 32.357 32.500 0.032 0.000 0.722 243 K HN 0.335 nan 8.250 nan 0.000 0.443 244 K N 0.894 121.204 120.400 -0.150 0.000 2.097 244 K HA -0.089 4.462 4.320 0.384 0.000 0.206 244 K C 1.296 177.714 176.600 -0.303 0.000 1.049 244 K CA 1.256 57.416 56.287 -0.212 0.000 0.933 244 K CB 0.160 32.516 32.500 -0.240 0.000 0.717 244 K HN 0.100 nan 8.250 nan 0.000 0.442 245 N N 0.738 119.146 118.700 -0.487 0.000 2.236 245 N HA 0.009 4.979 4.740 0.384 0.000 0.196 245 N C -0.746 174.592 175.510 -0.288 0.000 1.114 245 N CA 0.204 52.932 53.050 -0.537 0.000 0.859 245 N CB 0.618 38.433 38.487 -1.120 0.000 0.982 245 N HN 0.103 nan 8.380 nan 0.000 0.493 246 K N 1.262 121.579 120.400 -0.139 0.000 3.419 246 K HA -0.164 4.387 4.320 0.384 0.000 0.272 246 K C -0.797 175.887 176.600 0.140 0.000 0.973 246 K CA 0.604 56.934 56.287 0.072 0.000 0.749 246 K CB -0.699 31.828 32.500 0.045 0.000 1.403 246 K HN 0.155 nan 8.250 nan 0.000 0.456 247 R N -0.203 120.346 120.500 0.082 0.000 2.561 247 R HA 0.385 4.956 4.340 0.384 0.000 0.297 247 R C -2.664 173.552 176.300 -0.141 0.000 0.969 247 R CA -2.460 53.620 56.100 -0.033 0.000 0.879 247 R CB 1.309 31.642 30.300 0.057 0.000 1.178 247 R HN -0.061 nan 8.270 nan 0.000 0.445 248 P HA 0.213 nan 4.420 nan 0.000 0.272 248 P C -0.223 176.960 177.300 -0.195 0.000 1.230 248 P CA -0.253 62.498 63.100 -0.582 0.000 0.788 248 P CB 0.652 31.858 31.700 -0.823 0.000 0.949 249 I N 1.887 122.373 120.570 -0.141 0.000 2.433 249 I HA 0.270 4.670 4.170 0.384 0.000 0.292 249 I C -0.821 175.218 176.117 -0.130 0.000 1.001 249 I CA -0.739 60.379 61.300 -0.304 0.000 1.119 249 I CB 1.258 38.687 38.000 -0.952 0.000 1.289 249 I HN 0.366 nan 8.210 nan 0.000 0.438 250 Y N 7.059 127.231 120.300 -0.213 0.000 2.332 250 Y HA 0.458 5.233 4.550 0.374 0.000 0.326 250 Y C -0.449 175.448 175.900 -0.004 0.000 0.978 250 Y CA -1.431 56.635 58.100 -0.055 0.000 1.205 250 Y CB 1.122 39.559 38.460 -0.037 0.000 1.131 250 Y HN 0.303 nan 8.280 nan 0.000 0.462 251 I N 6.732 127.272 120.570 -0.051 0.000 2.243 251 I HA 0.139 4.540 4.170 0.384 0.000 0.297 251 I C 1.475 177.498 176.117 -0.157 0.000 1.161 251 I CA 0.330 61.585 61.300 -0.075 0.000 1.298 251 I CB -0.154 37.857 38.000 0.018 0.000 1.475 251 I HN 1.009 nan 8.210 nan 0.000 0.561 252 G N 5.404 113.931 108.800 -0.454 0.000 2.509 252 G HA2 -0.086 4.105 3.960 0.384 0.000 0.218 252 G HA3 -0.086 4.105 3.960 0.384 0.000 0.218 252 G C 0.580 175.388 174.900 -0.152 0.000 1.124 252 G CA 0.241 44.976 45.100 -0.608 0.000 0.776 252 G HN 0.578 nan 8.290 nan 0.000 0.547 253 E N -1.171 118.948 120.200 -0.135 0.000 2.321 253 E HA 0.531 5.111 4.350 0.384 0.000 0.278 253 E C -1.549 175.029 176.600 -0.037 0.000 0.902 253 E CA -0.847 55.457 56.400 -0.160 0.000 0.758 253 E CB 2.365 31.718 29.700 -0.580 0.000 1.213 253 E HN 0.225 nan 8.360 nan 0.000 0.426 254 F N -0.637 119.179 119.950 -0.223 0.000 2.688 254 F HA 0.816 5.573 4.527 0.382 0.000 0.308 254 F C -0.570 175.250 175.800 0.033 0.000 1.117 254 F CA -0.586 57.278 58.000 -0.227 0.000 0.976 254 F CB 1.670 40.768 39.000 0.162 0.000 1.291 254 F HN 0.599 nan 8.300 nan 0.000 0.439 255 G N 0.588 109.522 108.800 0.224 0.000 2.340 255 G HA2 0.671 4.861 3.960 0.384 0.000 0.298 255 G HA3 0.671 4.861 3.960 0.384 0.000 0.298 255 G C -2.442 172.669 174.900 0.351 0.000 1.498 255 G CA -0.342 44.951 45.100 0.320 0.000 0.847 255 G HN 1.508 nan 8.290 nan 0.000 0.594 256 A N 0.119 123.110 122.820 0.284 0.000 2.331 256 A HA 0.706 5.256 4.320 0.384 0.000 0.320 256 A C -0.694 176.823 177.584 -0.112 0.000 1.138 256 A CA -0.625 51.354 52.037 -0.096 0.000 0.790 256 A CB 1.179 19.974 19.000 -0.343 0.000 1.206 256 A HN 1.525 nan 8.150 nan 0.000 0.470 257 Y N 2.462 122.390 120.300 -0.619 0.000 2.578 257 Y HA 0.092 4.874 4.550 0.386 0.000 0.339 257 Y C 2.009 177.585 175.900 -0.540 0.000 1.231 257 Y CA 0.298 57.819 58.100 -0.966 0.000 1.461 257 Y CB 0.774 38.676 38.460 -0.931 0.000 1.323 257 Y HN 0.834 nan 8.280 nan 0.000 0.590 258 R N 2.467 122.385 120.500 -0.971 0.000 2.249 258 R HA -0.142 4.429 4.340 0.384 0.000 0.230 258 R C 1.144 177.106 176.300 -0.563 0.000 1.121 258 R CA 1.837 57.547 56.100 -0.650 0.000 0.997 258 R CB -0.277 29.666 30.300 -0.596 0.000 0.867 258 R HN 0.590 nan 8.270 nan 0.000 0.465 259 K N 0.892 120.869 120.400 -0.706 0.000 2.365 259 K HA 0.102 4.653 4.320 0.384 0.000 0.199 259 K C 0.740 177.192 176.600 -0.248 0.000 1.045 259 K CA 0.514 56.572 56.287 -0.382 0.000 0.962 259 K CB 0.146 32.489 32.500 -0.262 0.000 0.759 259 K HN 0.262 nan 8.250 nan 0.000 0.469 260 A N 3.155 125.794 122.820 -0.301 0.000 2.445 260 A HA -0.013 4.538 4.320 0.384 0.000 0.242 260 A C -0.021 177.505 177.584 -0.097 0.000 1.075 260 A CA -0.444 51.441 52.037 -0.254 0.000 0.777 260 A CB 0.089 18.757 19.000 -0.553 0.000 1.013 260 A HN 0.379 nan 8.150 nan 0.000 0.493 261 D N 2.201 122.616 120.400 0.026 0.000 2.455 261 D HA -0.070 4.801 4.640 0.384 0.000 0.241 261 D C 1.031 177.387 176.300 0.092 0.000 1.138 261 D CA -0.260 53.775 54.000 0.059 0.000 0.877 261 D CB 0.747 41.602 40.800 0.092 0.000 1.187 261 D HN 0.513 nan 8.370 nan 0.000 0.451 262 L N 2.041 123.298 121.223 0.056 0.000 2.043 262 L HA -0.265 4.306 4.340 0.384 0.000 0.212 262 L C 2.590 179.535 176.870 0.125 0.000 1.075 262 L CA 1.954 56.837 54.840 0.072 0.000 0.752 262 L CB -0.283 41.801 42.059 0.043 0.000 0.891 262 L HN 0.677 nan 8.230 nan 0.000 0.432 263 E N -0.812 119.463 120.200 0.125 0.000 2.031 263 E HA -0.231 4.350 4.350 0.384 0.000 0.193 263 E C 2.095 178.824 176.600 0.216 0.000 0.994 263 E CA 1.708 58.194 56.400 0.144 0.000 0.800 263 E CB -0.069 29.698 29.700 0.111 0.000 0.752 263 E HN 0.502 nan 8.360 nan 0.000 0.447 264 S N 0.193 116.055 115.700 0.269 0.000 2.382 264 S HA -0.106 4.595 4.470 0.384 0.000 0.228 264 S C 1.839 176.770 174.600 0.551 0.000 1.027 264 S CA 0.885 59.325 58.200 0.400 0.000 0.991 264 S CB -0.217 63.272 63.200 0.480 0.000 0.823 264 S HN 0.256 nan 8.310 nan 0.000 0.469 265 R N 0.598 121.372 120.500 0.456 0.000 2.083 265 R HA -0.063 4.507 4.340 0.384 0.000 0.237 265 R C 2.073 178.607 176.300 0.390 0.000 1.137 265 R CA 1.334 57.674 56.100 0.400 0.000 0.951 265 R CB -0.456 29.966 30.300 0.203 0.000 0.851 265 R HN 0.339 nan 8.270 nan 0.000 0.434 266 I N 1.360 122.103 120.570 0.288 0.000 2.179 266 I HA -0.249 4.152 4.170 0.384 0.000 0.242 266 I C 2.095 178.373 176.117 0.268 0.000 1.088 266 I CA 1.508 62.951 61.300 0.238 0.000 1.357 266 I CB -1.003 37.099 38.000 0.169 0.000 1.051 266 I HN 0.159 nan 8.210 nan 0.000 0.409 267 K N -0.390 120.194 120.400 0.307 0.000 2.009 267 K HA -0.259 4.291 4.320 0.384 0.000 0.210 267 K C 2.127 178.943 176.600 0.360 0.000 1.049 267 K CA 2.112 58.614 56.287 0.359 0.000 0.929 267 K CB -0.471 32.277 32.500 0.414 0.000 0.714 267 K HN 0.323 nan 8.250 nan 0.000 0.440 268 W N 1.901 123.243 121.300 0.070 0.000 2.354 268 W HA -0.216 4.673 4.660 0.381 0.000 0.315 268 W C 2.178 178.650 176.519 -0.078 0.000 1.206 268 W CA 2.173 59.264 57.345 -0.423 0.000 1.290 268 W CB -0.510 28.728 29.460 -0.370 0.000 1.152 268 W HN -0.014 nan 8.180 nan 0.000 0.489 269 T N -0.025 114.787 114.554 0.431 0.000 2.674 269 T HA -0.260 4.320 4.350 0.384 0.000 0.265 269 T C 1.940 176.691 174.700 0.084 0.000 1.039 269 T CA 2.522 64.835 62.100 0.354 0.000 1.150 269 T CB -1.005 68.122 68.868 0.432 0.000 0.864 269 T HN 0.313 nan 8.240 nan 0.000 0.427 270 S N 1.204 116.966 115.700 0.103 0.000 2.402 270 S HA -0.061 4.639 4.470 0.384 0.000 0.229 270 S C 1.824 176.419 174.600 -0.009 0.000 1.021 270 S CA 0.648 58.873 58.200 0.043 0.000 0.974 270 S CB -0.918 62.334 63.200 0.085 0.000 0.800 270 S HN 0.445 nan 8.310 nan 0.000 0.484 271 F N 2.476 122.349 119.950 -0.129 0.000 2.146 271 F HA -0.039 4.717 4.527 0.383 0.000 0.298 271 F C 2.301 177.907 175.800 -0.322 0.000 1.096 271 F CA 1.169 59.071 58.000 -0.163 0.000 1.275 271 F CB -0.322 38.645 39.000 -0.054 0.000 1.008 271 F HN 0.025 nan 8.300 nan 0.000 0.480 272 V N -0.545 119.145 119.914 -0.373 0.000 2.295 272 V HA -0.300 4.050 4.120 0.384 0.000 0.246 272 V C 2.340 178.167 176.094 -0.446 0.000 1.049 272 V CA 1.711 63.696 62.300 -0.524 0.000 1.024 272 V CB -0.792 30.536 31.823 -0.824 0.000 0.648 272 V HN 0.233 nan 8.190 nan 0.000 0.447 273 V N -0.044 119.579 119.914 -0.485 0.000 2.287 273 V HA -0.298 4.052 4.120 0.384 0.000 0.248 273 V C 2.605 178.532 176.094 -0.278 0.000 1.053 273 V CA 2.250 64.239 62.300 -0.519 0.000 1.027 273 V CB -0.807 30.769 31.823 -0.411 0.000 0.646 273 V HN 0.482 nan 8.190 nan 0.000 0.447 274 R N -0.413 119.936 120.500 -0.252 0.000 2.096 274 R HA -0.138 4.433 4.340 0.384 0.000 0.235 274 R C 2.316 178.453 176.300 -0.272 0.000 1.127 274 R CA 1.322 57.286 56.100 -0.227 0.000 0.968 274 R CB -0.270 29.877 30.300 -0.255 0.000 0.861 274 R HN 0.518 nan 8.270 nan 0.000 0.440 275 E N 0.473 120.461 120.200 -0.353 0.000 2.107 275 E HA -0.100 4.481 4.350 0.384 0.000 0.191 275 E C 2.020 178.488 176.600 -0.221 0.000 0.982 275 E CA 1.050 57.286 56.400 -0.274 0.000 0.809 275 E CB -0.055 29.476 29.700 -0.282 0.000 0.756 275 E HN 0.381 nan 8.360 nan 0.000 0.459 276 M N 0.386 119.891 119.600 -0.157 0.000 2.117 276 M HA -0.144 4.567 4.480 0.384 0.000 0.262 276 M C 1.948 178.144 176.300 -0.173 0.000 1.065 276 M CA 1.424 56.595 55.300 -0.216 0.000 1.114 276 M CB -0.266 32.320 32.600 -0.024 0.000 1.361 276 M HN 0.028 nan 8.290 nan 0.000 0.408 277 E N 0.194 120.359 120.200 -0.058 0.000 2.216 277 E HA -0.161 4.419 4.350 0.384 0.000 0.192 277 E C 1.926 178.472 176.600 -0.089 0.000 0.988 277 E CA 0.650 57.062 56.400 0.019 0.000 0.834 277 E CB -0.081 29.681 29.700 0.103 0.000 0.772 277 E HN 0.406 nan 8.360 nan 0.000 0.479 278 K N 1.441 121.738 120.400 -0.171 0.000 2.152 278 K HA -0.157 4.393 4.320 0.384 0.000 0.206 278 K C 1.567 178.024 176.600 -0.239 0.000 1.048 278 K CA 1.246 57.422 56.287 -0.186 0.000 0.933 278 K CB 0.105 32.481 32.500 -0.206 0.000 0.721 278 K HN -0.042 nan 8.250 nan 0.000 0.447 279 R N -0.218 120.025 120.500 -0.429 0.000 2.427 279 R HA 0.183 4.754 4.340 0.384 0.000 0.262 279 R C -0.268 175.809 176.300 -0.372 0.000 0.943 279 R CA -0.228 55.525 56.100 -0.578 0.000 1.081 279 R CB 0.572 30.112 30.300 -1.266 0.000 1.166 279 R HN 0.092 nan 8.270 nan 0.000 0.534 280 R N -1.150 119.265 120.500 -0.143 0.000 3.878 280 R HA -0.153 4.418 4.340 0.384 0.000 0.330 280 R C -1.132 175.330 176.300 0.270 0.000 1.186 280 R CA 0.467 56.614 56.100 0.078 0.000 0.885 280 R CB -2.494 27.881 30.300 0.124 0.000 1.377 280 R HN 0.219 nan 8.270 nan 0.000 0.523 281 W N 1.669 123.026 121.300 0.095 0.000 2.238 281 W HA 0.388 5.282 4.660 0.391 0.000 0.321 281 W C 1.143 177.774 176.519 0.187 0.000 1.293 281 W CA -0.992 56.420 57.345 0.112 0.000 1.204 281 W CB 0.356 29.841 29.460 0.041 0.000 1.167 281 W HN 0.108 nan 8.180 nan 0.000 0.553 282 S N 4.260 120.189 115.700 0.381 0.000 2.603 282 S HA 0.668 5.369 4.470 0.384 0.000 0.268 282 S C -0.491 174.461 174.600 0.586 0.000 1.317 282 S CA -0.565 57.812 58.200 0.294 0.000 1.012 282 S CB 1.261 64.521 63.200 0.101 0.000 0.926 282 S HN 0.562 nan 8.310 nan 0.000 0.539 283 W N -1.440 120.201 121.300 0.567 0.000 3.146 283 W HA 0.693 5.581 4.660 0.379 0.000 0.319 283 W C -1.770 175.155 176.519 0.677 0.000 1.258 283 W CA -1.304 56.350 57.345 0.515 0.000 1.189 283 W CB 1.325 30.968 29.460 0.304 0.000 1.412 283 W HN 0.931 nan 8.180 nan 0.000 0.567 284 A N 2.247 125.655 122.820 0.980 0.000 2.375 284 A HA 0.533 5.084 4.320 0.384 0.000 0.295 284 A C -2.021 175.960 177.584 0.663 0.000 1.066 284 A CA -0.691 51.801 52.037 0.758 0.000 0.722 284 A CB 1.234 20.574 19.000 0.566 0.000 1.206 284 A HN 0.630 nan 8.150 nan 0.000 0.435 285 Y N 2.758 123.303 120.300 0.409 0.000 2.425 285 Y HA 0.324 5.108 4.550 0.389 0.000 0.331 285 Y C -0.047 175.836 175.900 -0.028 0.000 1.157 285 Y CA 0.083 58.045 58.100 -0.229 0.000 1.372 285 Y CB 0.553 38.976 38.460 -0.061 0.000 1.253 285 Y HN 0.679 nan 8.280 nan 0.000 0.536 286 W N 9.858 130.557 121.300 -1.000 0.000 2.294 286 W HA 0.315 5.196 4.660 0.367 0.000 0.314 286 W C -1.052 174.938 176.519 -0.882 0.000 1.044 286 W CA -0.432 56.498 57.345 -0.691 0.000 1.284 286 W CB 0.845 29.992 29.460 -0.522 0.000 1.231 286 W HN 0.841 nan 8.180 nan 0.000 0.419 287 E N 4.061 123.906 120.200 -0.591 0.000 2.421 287 E HA 0.176 4.756 4.350 0.384 0.000 0.265 287 E C -0.445 176.125 176.600 -0.050 0.000 0.990 287 E CA -0.620 55.441 56.400 -0.564 0.000 0.874 287 E CB 0.612 29.516 29.700 -1.326 0.000 1.646 287 E HN 0.179 nan 8.360 nan 0.000 0.451 288 F N 1.174 120.965 119.950 -0.265 0.000 2.084 288 F HA -0.040 4.716 4.527 0.382 0.000 0.296 288 F C 1.828 177.512 175.800 -0.192 0.000 1.111 288 F CA 2.010 59.884 58.000 -0.210 0.000 1.224 288 F CB -0.016 38.773 39.000 -0.351 0.000 0.991 288 F HN 0.623 nan 8.300 nan 0.000 0.471 289 C N -2.414 116.632 119.300 -0.424 0.000 4.015 289 C HA 0.550 5.240 4.460 0.384 0.000 0.323 289 C C 1.185 176.020 174.990 -0.258 0.000 1.724 289 C CA -0.231 58.476 59.018 -0.518 0.000 1.828 289 C CB -0.796 26.512 27.740 -0.720 0.000 3.083 289 C HN 0.229 nan 8.230 nan 0.000 0.640 290 S N 1.273 116.877 115.700 -0.161 0.000 3.006 290 S HA 0.582 5.282 4.470 0.384 0.000 0.225 290 S C 1.794 176.391 174.600 -0.006 0.000 1.097 290 S CA 0.523 58.681 58.200 -0.070 0.000 1.260 290 S CB -0.421 62.760 63.200 -0.031 0.000 1.085 290 S HN 0.568 nan 8.310 nan 0.000 0.568 291 G N 0.611 109.469 108.800 0.097 0.000 2.446 291 G HA2 -0.166 4.025 3.960 0.384 0.000 0.217 291 G HA3 -0.166 4.025 3.960 0.384 0.000 0.217 291 G C 0.736 175.682 174.900 0.078 0.000 1.168 291 G CA 0.940 46.134 45.100 0.156 0.000 0.771 291 G HN 0.457 nan 8.290 nan 0.000 0.551 292 F N 2.170 122.199 119.950 0.133 0.000 2.804 292 F HA 0.315 5.078 4.527 0.394 0.000 0.303 292 F C 2.023 177.873 175.800 0.083 0.000 1.154 292 F CA -0.672 57.398 58.000 0.116 0.000 1.401 292 F CB -0.226 38.843 39.000 0.115 0.000 1.106 292 F HN 0.138 nan 8.300 nan 0.000 0.568 293 G N 0.321 109.200 108.800 0.131 0.000 2.484 293 G HA2 0.272 4.463 3.960 0.384 0.000 0.235 293 G HA3 0.272 4.463 3.960 0.384 0.000 0.235 293 G C 0.889 175.847 174.900 0.096 0.000 1.282 293 G CA 0.214 45.338 45.100 0.039 0.000 0.857 293 G HN 0.218 nan 8.290 nan 0.000 0.571 294 V N -0.928 119.043 119.914 0.096 0.000 3.556 294 V HA 0.375 4.726 4.120 0.384 0.000 0.287 294 V C 0.060 176.176 176.094 0.037 0.000 1.422 294 V CA -0.200 62.195 62.300 0.159 0.000 1.038 294 V CB -0.754 31.262 31.823 0.322 0.000 0.850 294 V HN 0.565 nan 8.190 nan 0.000 0.437 295 Y N 1.433 121.413 120.300 -0.532 0.000 2.350 295 Y HA 0.670 5.450 4.550 0.384 0.000 0.338 295 Y C -0.793 174.677 175.900 -0.718 0.000 0.961 295 Y CA -1.310 56.229 58.100 -0.935 0.000 1.100 295 Y CB 1.707 39.048 38.460 -1.865 0.000 1.179 295 Y HN 0.148 nan 8.280 nan 0.000 0.454 296 D N 3.937 123.701 120.400 -1.060 0.000 2.380 296 D HA 0.078 4.949 4.640 0.384 0.000 0.230 296 D C 1.000 176.714 176.300 -0.977 0.000 1.154 296 D CA 0.238 53.776 54.000 -0.770 0.000 0.859 296 D CB 1.480 41.988 40.800 -0.487 0.000 1.045 296 D HN 0.836 nan 8.370 nan 0.000 0.495 297 T N 1.544 115.754 114.554 -0.573 0.000 2.904 297 T HA -0.170 4.410 4.350 0.384 0.000 0.267 297 T C 1.913 176.536 174.700 -0.128 0.000 1.059 297 T CA 0.378 62.344 62.100 -0.223 0.000 1.137 297 T CB -0.029 68.878 68.868 0.065 0.000 0.879 297 T HN 0.311 nan 8.240 nan 0.000 0.467 298 L N 0.813 121.942 121.223 -0.158 0.000 2.044 298 L HA 0.250 4.821 4.340 0.384 0.000 0.205 298 L C 2.736 179.535 176.870 -0.117 0.000 1.075 298 L CA 1.521 56.302 54.840 -0.099 0.000 0.747 298 L CB -0.355 41.651 42.059 -0.088 0.000 0.903 298 L HN 0.064 nan 8.230 nan 0.000 0.435 299 R N -0.192 120.196 120.500 -0.187 0.000 2.240 299 R HA 0.047 4.618 4.340 0.384 0.000 0.203 299 R C 0.048 176.241 176.300 -0.178 0.000 1.011 299 R CA 0.232 56.234 56.100 -0.163 0.000 1.007 299 R CB 0.041 30.236 30.300 -0.175 0.000 0.911 299 R HN 0.239 nan 8.270 nan 0.000 0.468 300 K N 0.809 121.032 120.400 -0.296 0.000 3.096 300 K HA -0.173 4.378 4.320 0.384 0.000 0.266 300 K C -0.464 175.993 176.600 -0.239 0.000 1.043 300 K CA 1.039 57.180 56.287 -0.243 0.000 0.758 300 K CB -1.703 30.814 32.500 0.029 0.000 1.260 300 K HN 0.211 nan 8.250 nan 0.000 0.481 301 T N -0.738 113.520 114.554 -0.492 0.000 2.861 301 T HA 0.531 5.112 4.350 0.384 0.000 0.287 301 T C -0.824 173.688 174.700 -0.313 0.000 1.003 301 T CA -0.706 61.260 62.100 -0.223 0.000 0.977 301 T CB 0.663 69.462 68.868 -0.115 0.000 0.996 301 T HN 0.295 nan 8.240 nan 0.000 0.448 302 W N 3.230 124.553 121.300 0.038 0.000 2.237 302 W HA 0.419 5.308 4.660 0.382 0.000 0.335 302 W C 1.005 177.533 176.519 0.015 0.000 1.230 302 W CA -0.547 56.861 57.345 0.104 0.000 1.253 302 W CB 0.524 30.101 29.460 0.196 0.000 1.129 302 W HN 0.557 nan 8.180 nan 0.000 0.590 303 N N 2.871 121.733 118.700 0.270 0.000 2.400 303 N HA -0.023 4.947 4.740 0.384 0.000 0.267 303 N C 0.812 176.436 175.510 0.190 0.000 1.208 303 N CA 0.394 53.542 53.050 0.163 0.000 0.951 303 N CB 0.516 39.070 38.487 0.112 0.000 1.227 303 N HN 0.458 nan 8.380 nan 0.000 0.488 304 K N 2.261 122.747 120.400 0.144 0.000 2.097 304 K HA -0.112 4.438 4.320 0.384 0.000 0.206 304 K C 0.440 177.080 176.600 0.066 0.000 1.049 304 K CA 1.121 57.472 56.287 0.107 0.000 0.933 304 K CB 0.250 32.800 32.500 0.082 0.000 0.717 304 K HN 0.537 nan 8.250 nan 0.000 0.442 305 D N 1.175 121.615 120.400 0.067 0.000 2.149 305 D HA -0.088 4.782 4.640 0.384 0.000 0.201 305 D C 2.049 178.386 176.300 0.062 0.000 0.972 305 D CA 0.753 54.788 54.000 0.058 0.000 0.835 305 D CB -0.116 40.722 40.800 0.063 0.000 0.966 305 D HN 0.112 nan 8.370 nan 0.000 0.476 306 L N 0.269 121.536 121.223 0.074 0.000 2.072 306 L HA -0.125 4.446 4.340 0.384 0.000 0.205 306 L C 2.353 179.237 176.870 0.023 0.000 1.079 306 L CA 0.366 55.241 54.840 0.058 0.000 0.752 306 L CB -0.137 41.962 42.059 0.065 0.000 0.906 306 L HN 0.051 nan 8.230 nan 0.000 0.436 307 L N 0.203 121.454 121.223 0.046 0.000 2.046 307 L HA -0.227 4.344 4.340 0.384 0.000 0.208 307 L C 2.404 179.229 176.870 -0.074 0.000 1.077 307 L CA 1.814 56.634 54.840 -0.034 0.000 0.747 307 L CB -0.466 41.512 42.059 -0.135 0.000 0.896 307 L HN 0.187 nan 8.230 nan 0.000 0.432 308 E N -0.102 120.075 120.200 -0.038 0.000 2.110 308 E HA -0.164 4.417 4.350 0.384 0.000 0.193 308 E C 2.098 178.694 176.600 -0.006 0.000 0.988 308 E CA 1.443 57.824 56.400 -0.031 0.000 0.804 308 E CB -0.370 29.325 29.700 -0.007 0.000 0.745 308 E HN 0.526 nan 8.360 nan 0.000 0.458 309 A N 0.154 122.985 122.820 0.018 0.000 1.972 309 A HA -0.104 4.447 4.320 0.384 0.000 0.219 309 A C 2.232 179.830 177.584 0.023 0.000 1.169 309 A CA 1.334 53.392 52.037 0.035 0.000 0.635 309 A CB -0.500 18.543 19.000 0.071 0.000 0.810 309 A HN 0.342 nan 8.150 nan 0.000 0.446 310 L N -0.923 120.314 121.223 0.024 0.000 2.102 310 L HA 0.093 4.663 4.340 0.384 0.000 0.202 310 L C 0.846 177.810 176.870 0.157 0.000 1.076 310 L CA 0.338 55.237 54.840 0.097 0.000 0.761 310 L CB -0.208 41.958 42.059 0.178 0.000 0.921 310 L HN 0.232 nan 8.230 nan 0.000 0.444 311 I N 0.000 120.561 120.570 -0.014 0.000 2.984 311 I HA 0.000 4.401 4.170 0.384 0.000 0.288 311 I CA 0.000 61.238 61.300 -0.104 0.000 1.566 311 I CB 0.000 37.793 38.000 -0.345 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494