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 3mmu_1_G 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 7.894 128.310 120.400 0.026 0.000 2.396 4 D HA 0.520 5.158 4.640 -0.004 0.000 0.225 4 D C -1.433 174.912 176.300 0.075 0.000 1.121 4 D CA -2.039 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 1.386 178.633 177.300 -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 31.716 31.700 -0.144 0.000 0.782 6 F N 0.620 120.595 119.950 0.041 0.000 2.206 6 F HA -0.062 4.463 4.527 -0.003 0.000 0.298 6 F C 2.573 178.401 175.800 0.047 0.000 1.090 6 F CA 1.070 59.099 58.000 0.049 0.000 1.323 6 F CB -0.609 38.416 39.000 0.042 0.000 1.028 6 F HN -0.136 nan 8.300 nan 0.000 0.492 7 E N 0.188 120.512 120.200 0.208 0.000 2.106 7 E HA -0.111 4.236 4.350 -0.004 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 0.262 nan 8.360 nan 0.000 0.458 8 R N 0.682 121.240 120.500 0.098 0.000 2.092 8 R HA -0.079 4.258 4.340 -0.004 0.000 0.231 8 R C 1.965 178.372 176.300 0.178 0.000 1.119 8 R CA 0.839 57.030 56.100 0.152 0.000 0.970 8 R CB -0.668 29.709 30.300 0.129 0.000 0.864 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 N N 1.291 120.033 118.700 0.070 0.000 2.244 9 N HA -0.144 4.594 4.740 -0.004 0.000 0.183 9 N C 1.620 177.130 175.510 -0.001 0.000 1.016 9 N CA 1.203 54.237 53.050 -0.027 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 0.323 120.763 120.400 0.066 0.000 2.057 10 K HA -0.040 4.277 4.320 -0.004 0.000 0.206 10 K C 1.911 178.532 176.600 0.034 0.000 1.050 10 K CA 0.977 57.301 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 3.868 4.170 -0.004 0.000 0.245 11 I C 2.362 178.496 176.117 0.029 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 0.729 121.898 121.223 -0.091 0.000 1.970 12 L HA -0.029 4.308 4.340 -0.004 0.000 0.212 12 L C 1.621 178.384 176.870 -0.179 0.000 1.071 12 L CA 2.109 56.699 54.840 -0.417 0.000 0.751 12 L CB -1.330 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 -0.699 108.030 108.800 -0.117 0.000 2.582 13 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.288 13 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.288 13 G C 0.106 174.924 174.900 -0.136 0.000 1.247 13 G CA 0.467 45.525 45.100 -0.071 0.000 0.972 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 R N 0.637 120.945 120.500 -0.319 0.000 2.357 14 R HA 0.564 4.901 4.340 -0.004 0.000 0.296 14 R C 0.633 176.683 176.300 -0.417 0.000 1.052 14 R CA 0.372 55.955 56.100 -0.861 0.000 0.988 14 R CB 1.155 30.917 30.300 -0.897 0.000 1.025 14 R HN 1.040 nan 8.270 nan 0.000 0.469 15 G N 1.521 110.026 108.800 -0.491 0.000 2.721 15 G HA2 0.648 4.605 3.960 -0.004 0.000 0.296 15 G HA3 0.648 4.605 3.960 -0.004 0.000 0.296 15 G C -1.691 173.116 174.900 -0.154 0.000 1.383 15 G CA -0.562 44.194 45.100 -0.573 0.000 0.788 15 G HN 0.492 nan 8.290 nan 0.000 0.500 16 I N -0.023 120.341 120.570 -0.343 0.000 2.692 16 I HA 0.359 4.527 4.170 -0.004 0.000 0.293 16 I C -1.024 175.049 176.117 -0.072 0.000 1.200 16 I CA -1.016 60.177 61.300 -0.178 0.000 1.036 16 I CB 2.169 39.856 38.000 -0.521 0.000 1.258 16 I HN 0.379 nan 8.210 nan 0.000 0.421 17 N N 7.485 126.196 118.700 0.018 0.000 2.497 17 N HA 0.355 5.092 4.740 -0.004 0.000 0.271 17 N C -0.720 174.712 175.510 -0.130 0.000 1.142 17 N CA 0.115 53.161 53.050 -0.007 0.000 0.965 17 N CB 1.381 39.872 38.487 0.007 0.000 1.077 17 N HN 0.427 nan 8.380 nan 0.000 0.462 18 I N 2.054 122.572 120.570 -0.086 0.000 2.317 18 I HA 0.216 4.384 4.170 -0.004 0.000 0.286 18 I C 1.157 177.207 176.117 -0.111 0.000 1.119 18 I CA -0.470 60.778 61.300 -0.086 0.000 1.228 18 I CB 0.482 38.454 38.000 -0.046 0.000 1.476 18 I HN 0.381 nan 8.210 nan 0.000 0.514 19 G N 2.733 111.358 108.800 -0.291 0.000 2.557 19 G HA2 0.213 4.171 3.960 -0.004 0.000 0.302 19 G HA3 0.213 4.171 3.960 -0.004 0.000 0.302 19 G C 0.477 175.324 174.900 -0.089 0.000 1.311 19 G CA -0.482 44.436 45.100 -0.304 0.000 1.030 19 G HN 0.637 nan 8.290 nan 0.000 0.509 20 N N -1.530 117.235 118.700 0.108 0.000 2.708 20 N HA -0.228 4.509 4.740 -0.004 0.000 0.249 20 N C 0.677 176.299 175.510 0.186 0.000 1.097 20 N CA 1.034 54.248 53.050 0.274 0.000 0.710 20 N CB -0.956 37.641 38.487 0.184 0.000 1.032 20 N HN 0.827 nan 8.380 nan 0.000 0.551 21 A N -0.262 122.619 122.820 0.102 0.000 2.185 21 A HA 0.440 4.758 4.320 -0.004 0.000 0.208 21 A C 1.664 179.240 177.584 -0.013 0.000 2.237 21 A CA -0.062 52.003 52.037 0.047 0.000 1.587 21 A CB -0.352 18.677 19.000 0.048 0.000 1.091 21 A HN 0.079 nan 8.150 nan 0.000 0.449 22 L N 1.216 122.427 121.223 -0.020 0.000 2.552 22 L HA 0.004 4.342 4.340 -0.004 0.000 0.227 22 L C 2.034 178.879 176.870 -0.042 0.000 1.146 22 L CA 1.068 55.889 54.840 -0.031 0.000 0.858 22 L CB -0.013 42.003 42.059 -0.072 0.000 0.969 22 L HN 0.753 nan 8.230 nan 0.000 0.451 23 E N 0.565 120.737 120.200 -0.046 0.000 2.474 23 E HA 0.100 4.447 4.350 -0.004 0.000 0.195 23 E C 0.727 177.199 176.600 -0.214 0.000 1.039 23 E CA 0.086 56.495 56.400 0.014 0.000 0.881 23 E CB 0.235 29.990 29.700 0.091 0.000 0.970 23 E HN 0.233 nan 8.360 nan 0.000 0.486 24 A N 2.287 124.769 122.820 -0.563 0.000 2.310 24 A HA 0.335 4.652 4.320 -0.004 0.000 0.260 24 A C -1.487 175.643 177.584 -0.757 0.000 1.112 24 A CA -1.023 50.203 52.037 -1.352 0.000 0.804 24 A CB -0.019 18.277 19.000 -1.173 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 0.035 177.139 177.300 -0.327 0.000 1.153 25 P CA 1.341 64.188 63.100 -0.422 0.000 0.858 25 P CB 0.106 31.625 31.700 -0.301 0.000 0.789 26 N N -1.263 117.295 118.700 -0.237 0.000 2.262 26 N HA 0.102 4.839 4.740 -0.004 0.000 0.295 26 N C -0.776 174.682 175.510 -0.088 0.000 1.161 26 N CA -0.626 52.387 53.050 -0.063 0.000 0.767 26 N CB 1.687 40.155 38.487 -0.032 0.000 1.499 26 N HN -0.045 nan 8.380 nan 0.000 0.476 27 E N 0.071 120.261 120.200 -0.018 0.000 2.493 27 E HA 0.171 4.518 4.350 -0.004 0.000 0.255 27 E C 0.757 177.344 176.600 -0.022 0.000 0.999 27 E CA 0.907 57.291 56.400 -0.027 0.000 0.934 27 E CB 0.010 29.703 29.700 -0.013 0.000 0.940 27 E HN 0.828 nan 8.360 nan 0.000 0.473 28 G N 4.665 113.459 108.800 -0.009 0.000 2.232 28 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.226 28 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.226 28 G C 0.725 175.650 174.900 0.042 0.000 0.996 28 G CA 0.225 45.338 45.100 0.022 0.000 0.626 28 G HN 0.654 nan 8.290 nan 0.000 0.509 29 D N -0.326 120.070 120.400 -0.007 0.000 2.182 29 D HA -0.040 4.597 4.640 -0.004 0.000 0.201 29 D C 1.385 177.852 176.300 0.278 0.000 0.986 29 D CA 1.092 55.114 54.000 0.036 0.000 0.847 29 D CB -0.102 40.620 40.800 -0.131 0.000 0.942 29 D HN 0.612 nan 8.370 nan 0.000 0.467 30 W N -0.201 121.100 121.300 0.002 0.000 3.102 30 W HA 0.471 5.129 4.660 -0.005 0.000 0.401 30 W C 1.385 177.903 176.519 -0.003 0.000 1.070 30 W CA 0.116 57.459 57.345 -0.004 0.000 1.921 30 W CB -0.017 29.442 29.460 -0.001 0.000 1.118 30 W HN 0.090 nan 8.180 nan 0.000 0.647 31 G N -0.477 108.440 108.800 0.194 0.000 2.238 31 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 31 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 31 G C -0.340 174.617 174.900 0.095 0.000 0.996 31 G CA -0.077 45.091 45.100 0.113 0.000 0.632 31 G HN -0.020 nan 8.290 nan 0.000 0.503 32 V N 1.310 121.291 119.914 0.111 0.000 2.487 32 V HA 0.701 4.819 4.120 -0.004 0.000 0.298 32 V C 0.050 176.201 176.094 0.096 0.000 1.028 32 V CA -0.811 61.561 62.300 0.121 0.000 0.860 32 V CB 1.951 33.853 31.823 0.132 0.000 0.991 32 V HN 0.297 nan 8.190 nan 0.000 0.427 33 V N 5.844 125.808 119.914 0.083 0.000 2.417 33 V HA 0.450 4.567 4.120 -0.004 0.000 0.291 33 V C 0.105 176.172 176.094 -0.045 0.000 1.024 33 V CA -0.556 61.749 62.300 0.008 0.000 0.861 33 V CB 1.905 33.710 31.823 -0.030 0.000 0.985 33 V HN 0.710 nan 8.190 nan 0.000 0.436 34 I N 5.915 126.436 120.570 -0.081 0.000 2.471 34 I HA 0.127 4.295 4.170 -0.004 0.000 0.294 34 I C 0.494 176.289 176.117 -0.537 0.000 1.123 34 I CA -0.100 61.072 61.300 -0.212 0.000 1.336 34 I CB -0.030 37.927 38.000 -0.073 0.000 1.430 34 I HN 0.417 nan 8.210 nan 0.000 0.533 35 K N 4.728 124.389 120.400 -1.233 0.000 2.298 35 K HA 0.028 4.346 4.320 -0.004 0.000 0.280 35 K C 0.733 176.866 176.600 -0.779 0.000 1.032 35 K CA -0.079 55.618 56.287 -0.983 0.000 0.958 35 K CB 0.960 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 2.155 122.355 120.400 -0.334 0.000 2.158 36 D HA -0.217 4.421 4.640 -0.004 0.000 0.197 36 D C 1.421 177.677 176.300 -0.074 0.000 0.995 36 D CA 1.535 55.495 54.000 -0.067 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 -1.259 118.857 120.200 -0.139 0.000 2.171 37 E HA -0.216 4.131 4.350 -0.004 0.000 0.197 37 E C 1.656 178.270 176.600 0.024 0.000 0.997 37 E CA 0.734 57.116 56.400 -0.030 0.000 0.810 37 E CB -0.169 29.522 29.700 -0.014 0.000 0.738 37 E HN 0.321 nan 8.360 nan 0.000 0.467 38 F N -0.018 119.726 119.950 -0.343 0.000 2.154 38 F HA -0.189 4.336 4.527 -0.004 0.000 0.301 38 F C 1.931 177.410 175.800 -0.534 0.000 1.087 38 F CA 0.884 58.549 58.000 -0.558 0.000 1.274 38 F CB -1.066 37.414 39.000 -0.867 0.000 1.009 38 F HN 0.106 nan 8.300 nan 0.000 0.485 39 F N 0.371 120.338 119.950 0.028 0.000 2.234 39 F HA -0.131 4.393 4.527 -0.005 0.000 0.299 39 F C 2.231 178.043 175.800 0.021 0.000 1.087 39 F CA 0.824 58.817 58.000 -0.013 0.000 1.340 39 F CB -1.043 37.952 39.000 -0.008 0.000 1.031 39 F HN -0.034 nan 8.300 nan 0.000 0.500 40 D N 0.488 121.001 120.400 0.189 0.000 2.097 40 D HA -0.134 4.503 4.640 -0.004 0.000 0.197 40 D C 2.482 178.871 176.300 0.148 0.000 0.984 40 D CA 1.309 55.398 54.000 0.148 0.000 0.826 40 D CB -0.417 40.457 40.800 0.123 0.000 0.973 40 D HN 0.256 nan 8.370 nan 0.000 0.460 41 I N 0.917 121.561 120.570 0.123 0.000 2.163 41 I HA -0.245 3.922 4.170 -0.004 0.000 0.243 41 I C 2.466 178.768 176.117 0.307 0.000 1.085 41 I CA 0.896 62.294 61.300 0.164 0.000 1.347 41 I CB -0.143 37.827 38.000 -0.049 0.000 1.044 41 I HN -0.062 nan 8.210 nan 0.000 0.408 42 I N 0.267 120.942 120.570 0.176 0.000 2.286 42 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 42 I C 2.526 178.832 176.117 0.315 0.000 1.104 42 I CA 1.007 62.467 61.300 0.267 0.000 1.397 42 I CB -0.222 37.747 38.000 -0.053 0.000 1.072 42 I HN 0.103 nan 8.210 nan 0.000 0.417 43 K N 1.458 121.985 120.400 0.212 0.000 2.057 43 K HA -0.162 4.156 4.320 -0.004 0.000 0.206 43 K C 1.853 178.530 176.600 0.129 0.000 1.050 43 K CA 1.587 57.974 56.287 0.165 0.000 0.935 43 K CB -0.178 32.401 32.500 0.133 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 0.141 0.000 2.204 44 E HA -0.127 4.221 4.350 -0.004 0.000 0.195 44 E C 1.517 178.148 176.600 0.051 0.000 0.990 44 E CA 0.949 57.412 56.400 0.105 0.000 0.821 44 E CB -0.078 29.706 29.700 0.140 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.477 45 A N -0.054 122.802 122.820 0.061 0.000 2.208 45 A HA 0.221 4.538 4.320 -0.004 0.000 0.209 45 A C 1.730 179.140 177.584 -0.290 0.000 1.161 45 A CA 0.939 52.871 52.037 -0.175 0.000 0.782 45 A CB -0.005 18.778 19.000 -0.362 0.000 0.816 45 A HN 0.343 nan 8.150 nan 0.000 0.477 46 G N -2.296 106.410 108.800 -0.158 0.000 2.184 46 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.206 46 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.206 46 G C -0.034 174.712 174.900 -0.257 0.000 0.995 46 G CA -0.172 44.796 45.100 -0.220 0.000 0.651 46 G HN 0.264 nan 8.290 nan 0.000 0.511 47 F N 1.185 121.101 119.950 -0.057 0.000 2.459 47 F HA 0.550 5.075 4.527 -0.003 0.000 0.346 47 F C 1.701 177.467 175.800 -0.057 0.000 1.128 47 F CA 0.741 58.695 58.000 -0.077 0.000 1.268 47 F CB 1.689 40.653 39.000 -0.059 0.000 1.161 47 F HN 0.034 nan 8.300 nan 0.000 0.583 48 S N 0.697 116.462 115.700 0.109 0.000 2.470 48 S HA -0.009 4.459 4.470 -0.004 0.000 0.222 48 S C 0.046 174.745 174.600 0.165 0.000 1.024 48 S CA 0.253 58.511 58.200 0.097 0.000 0.931 48 S CB -0.308 62.927 63.200 0.059 0.000 0.791 48 S HN 0.768 nan 8.310 nan 0.000 0.513 49 H N -0.740 118.370 119.070 0.067 0.000 2.990 49 H HA 0.609 5.162 4.556 -0.005 0.000 0.343 49 H C -1.321 174.047 175.328 0.067 0.000 1.270 49 H CA -0.598 55.478 56.048 0.047 0.000 1.118 49 H CB 1.299 31.043 29.762 -0.030 0.000 1.861 49 H HN 0.095 nan 8.280 nan 0.000 0.544 50 V N -0.158 119.841 119.914 0.141 0.000 2.680 50 V HA 0.632 4.750 4.120 -0.004 0.000 0.309 50 V C 0.044 176.316 176.094 0.298 0.000 1.052 50 V CA -1.127 61.231 62.300 0.096 0.000 0.908 50 V CB 1.808 33.717 31.823 0.144 0.000 1.001 50 V HN 0.902 nan 8.190 nan 0.000 0.431 51 R N 4.123 124.781 120.500 0.263 0.000 2.294 51 R HA 0.645 4.982 4.340 -0.004 0.000 0.319 51 R C -1.159 175.273 176.300 0.219 0.000 0.984 51 R CA -0.741 55.555 56.100 0.327 0.000 0.861 51 R CB 1.233 31.788 30.300 0.426 0.000 1.104 51 R HN 0.796 nan 8.270 nan 0.000 0.451 52 I N 6.960 127.657 120.570 0.210 0.000 2.388 52 I HA 0.314 4.482 4.170 -0.004 0.000 0.281 52 I C -2.288 173.905 176.117 0.127 0.000 1.046 52 I CA -3.021 58.362 61.300 0.139 0.000 1.187 52 I CB 1.062 39.133 38.000 0.118 0.000 1.351 52 I HN 0.432 nan 8.210 nan 0.000 0.472 53 P HA 0.285 nan 4.420 nan 0.000 0.267 53 P C -0.438 176.840 177.300 -0.038 0.000 1.209 53 P CA 0.324 63.379 63.100 -0.074 0.000 0.763 53 P CB 0.608 32.062 31.700 -0.410 0.000 0.816 54 I N 3.199 123.796 120.570 0.045 0.000 2.499 54 I HA 0.379 4.547 4.170 -0.004 0.000 0.288 54 I C 0.504 176.592 176.117 -0.048 0.000 1.048 54 I CA -0.821 60.426 61.300 -0.089 0.000 1.062 54 I CB 2.509 40.324 38.000 -0.309 0.000 1.238 54 I HN 0.092 nan 8.210 nan 0.000 0.426 55 R N 4.833 125.281 120.500 -0.086 0.000 2.391 55 R HA 0.225 4.563 4.340 -0.004 0.000 0.310 55 R C -0.156 176.028 176.300 -0.194 0.000 1.174 55 R CA -0.181 55.883 56.100 -0.059 0.000 1.118 55 R CB 0.325 30.578 30.300 -0.078 0.000 1.134 55 R HN 0.640 nan 8.270 nan 0.000 0.524 56 W N 1.100 122.349 121.300 -0.085 0.000 2.518 56 W HA -0.111 4.546 4.660 -0.005 0.000 0.273 56 W C 2.260 178.550 176.519 -0.381 0.000 1.247 56 W CA 0.953 58.182 57.345 -0.193 0.000 1.288 56 W CB 0.106 29.434 29.460 -0.220 0.000 1.107 56 W HN 0.547 nan 8.180 nan 0.000 0.586 57 S N -0.569 114.966 115.700 -0.275 0.000 2.419 57 S HA -0.178 4.289 4.470 -0.004 0.000 0.233 57 S C 1.518 175.849 174.600 -0.448 0.000 1.016 57 S CA 1.605 59.485 58.200 -0.534 0.000 0.974 57 S CB -1.258 61.370 63.200 -0.954 0.000 0.786 57 S HN 0.303 nan 8.310 nan 0.000 0.492 58 T N -1.828 112.397 114.554 -0.547 0.000 3.163 58 T HA 0.231 4.578 4.350 -0.004 0.000 0.252 58 T C 0.398 174.491 174.700 -1.012 0.000 1.056 58 T CA -0.200 61.477 62.100 -0.705 0.000 0.947 58 T CB -0.303 68.121 68.868 -0.740 0.000 1.016 58 T HN 0.566 nan 8.240 nan 0.000 0.554 59 H N 0.417 119.182 119.070 -0.509 0.000 2.777 59 H HA 0.694 5.247 4.556 -0.004 0.000 0.244 59 H C 0.007 175.106 175.328 -0.380 0.000 1.185 59 H CA -0.404 55.309 56.048 -0.558 0.000 0.945 59 H CB 0.553 29.660 29.762 -1.093 0.000 1.994 59 H HN 0.518 nan 8.280 nan 0.000 0.638 60 A N 0.298 122.957 122.820 -0.269 0.000 2.539 60 A HA 0.529 4.846 4.320 -0.004 0.000 0.296 60 A C -1.259 176.200 177.584 -0.208 0.000 1.073 60 A CA -0.702 51.207 52.037 -0.212 0.000 0.700 60 A CB 1.299 20.245 19.000 -0.089 0.000 1.296 60 A HN 0.169 nan 8.150 nan 0.000 0.405 61 Y N 0.672 120.991 120.300 0.032 0.000 2.578 61 Y HA 0.226 4.773 4.550 -0.004 0.000 0.339 61 Y C 1.680 177.609 175.900 0.049 0.000 1.231 61 Y CA 0.897 59.018 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 3.000 125.878 122.820 0.096 0.000 2.016 62 A HA 0.059 4.376 4.320 -0.004 0.000 0.217 62 A C -0.061 177.347 177.584 -0.293 0.000 1.162 62 A CA 0.830 52.743 52.037 -0.206 0.000 0.662 62 A CB -0.272 18.387 19.000 -0.569 0.000 0.812 62 A HN 0.547 nan 8.150 nan 0.000 0.450 63 F N -1.222 118.795 119.950 0.112 0.000 2.556 63 F HA 0.521 5.046 4.527 -0.004 0.000 0.327 63 F C -2.454 172.933 175.800 -0.688 0.000 1.059 63 F CA -3.119 54.779 58.000 -0.170 0.000 0.953 63 F CB 0.720 39.659 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 -1.932 175.162 177.300 -0.344 0.000 1.183 64 P CA -0.564 61.996 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 -0.325 62.703 63.100 -0.120 0.000 0.879 65 P CB -0.214 31.482 31.700 -0.007 0.000 1.403 66 Y N -1.643 118.737 120.300 0.134 0.000 3.168 66 Y HA -0.250 4.297 4.550 -0.004 0.000 0.207 66 Y C 0.711 176.691 175.900 0.133 0.000 1.280 66 Y CA 0.143 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 1.253 121.856 120.400 0.337 0.000 2.379 67 K HA 0.340 4.658 4.320 -0.004 0.000 0.284 67 K C 0.286 176.991 176.600 0.175 0.000 1.044 67 K CA -0.313 56.147 56.287 0.288 0.000 0.974 67 K CB 0.357 33.067 32.500 0.351 0.000 0.962 67 K HN 0.376 nan 8.250 nan 0.000 0.474 68 I N 5.080 125.701 120.570 0.085 0.000 2.588 68 I HA -0.037 4.131 4.170 -0.004 0.000 0.283 68 I C 0.722 176.858 176.117 0.032 0.000 1.119 68 I CA -0.236 61.038 61.300 -0.043 0.000 1.419 68 I CB 0.766 38.571 38.000 -0.325 0.000 1.394 68 I HN 0.479 nan 8.210 nan 0.000 0.562 69 M N 5.228 124.813 119.600 -0.026 0.000 2.284 69 M HA -0.034 4.444 4.480 -0.004 0.000 0.351 69 M C 1.142 177.540 176.300 0.163 0.000 1.443 69 M CA 0.383 55.703 55.300 0.032 0.000 1.031 69 M CB -0.244 32.348 32.600 -0.014 0.000 1.893 69 M HN 0.522 nan 8.290 nan 0.000 0.456 70 D N 2.411 122.924 120.400 0.189 0.000 2.133 70 D HA -0.195 4.442 4.640 -0.004 0.000 0.195 70 D C 1.761 178.174 176.300 0.189 0.000 0.997 70 D CA 1.413 55.546 54.000 0.222 0.000 0.840 70 D CB -0.127 40.765 40.800 0.153 0.000 0.947 70 D HN 0.605 nan 8.370 nan 0.000 0.452 71 R N -0.455 120.125 120.500 0.135 0.000 2.105 71 R HA -0.162 4.175 4.340 -0.004 0.000 0.239 71 R C 2.252 178.610 176.300 0.097 0.000 1.135 71 R CA 0.935 57.094 56.100 0.099 0.000 0.967 71 R CB -0.367 29.977 30.300 0.074 0.000 0.861 71 R HN 0.127 nan 8.270 nan 0.000 0.442 72 F N -0.057 119.852 119.950 -0.069 0.000 2.206 72 F HA -0.065 4.460 4.527 -0.004 0.000 0.298 72 F C 1.631 177.395 175.800 -0.060 0.000 1.090 72 F CA 0.896 58.775 58.000 -0.201 0.000 1.323 72 F CB -0.258 38.509 39.000 -0.388 0.000 1.028 72 F HN -0.064 nan 8.300 nan 0.000 0.492 73 F N 1.248 121.234 119.950 0.061 0.000 2.126 73 F HA -0.172 4.352 4.527 -0.004 0.000 0.299 73 F C 2.334 178.122 175.800 -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 -0.688 119.817 120.400 0.175 0.000 2.097 74 K HA -0.196 4.121 4.320 -0.004 0.000 0.205 74 K C 2.225 178.828 176.600 0.004 0.000 1.050 74 K CA 1.127 57.465 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 1.370 121.807 120.500 -0.105 0.000 2.073 75 R HA -0.095 4.242 4.340 -0.004 0.000 0.234 75 R C 1.917 178.078 176.300 -0.232 0.000 1.134 75 R CA 1.379 57.361 56.100 -0.197 0.000 0.952 75 R CB -0.781 29.329 30.300 -0.315 0.000 0.850 75 R HN -0.041 nan 8.270 nan 0.000 0.433 76 V N 1.298 121.009 119.914 -0.338 0.000 2.343 76 V HA -0.229 3.889 4.120 -0.004 0.000 0.247 76 V C 1.702 177.802 176.094 0.010 0.000 1.051 76 V CA 2.205 64.370 62.300 -0.224 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 -0.055 120.434 120.400 0.149 0.000 2.133 77 D HA -0.242 4.395 4.640 -0.004 0.000 0.192 77 D C 2.185 178.556 176.300 0.119 0.000 1.001 77 D CA 1.847 55.977 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 0.076 120.309 120.200 0.055 0.000 2.110 78 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 78 E C 2.025 178.643 176.600 0.030 0.000 0.988 78 E CA 0.731 57.151 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 1.106 121.033 119.914 0.021 0.000 2.323 79 V HA -0.244 3.873 4.120 -0.004 0.000 0.244 79 V C 2.345 178.403 176.094 -0.059 0.000 1.041 79 V CA 1.534 63.881 62.300 0.079 0.000 1.025 79 V CB -0.361 31.499 31.823 0.062 0.000 0.656 79 V HN 0.316 nan 8.190 nan 0.000 0.451 80 I N 0.569 121.105 120.570 -0.057 0.000 2.127 80 I HA -0.248 3.919 4.170 -0.004 0.000 0.241 80 I C 2.394 178.449 176.117 -0.104 0.000 1.075 80 I CA 1.683 62.934 61.300 -0.082 0.000 1.334 80 I CB -0.593 37.365 38.000 -0.070 0.000 1.040 80 I HN 0.348 nan 8.210 nan 0.000 0.405 81 N N 1.134 119.826 118.700 -0.014 0.000 2.223 81 N HA -0.116 4.621 4.740 -0.004 0.000 0.185 81 N C 1.884 177.303 175.510 -0.152 0.000 1.016 81 N CA 1.525 54.550 53.050 -0.041 0.000 0.863 81 N CB -0.612 37.886 38.487 0.018 0.000 0.983 81 N HN 0.461 nan 8.380 nan 0.000 0.429 82 G N 0.627 109.297 108.800 -0.217 0.000 2.418 82 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.217 82 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.217 82 G C 1.652 176.110 174.900 -0.737 0.000 1.158 82 G CA 1.128 46.050 45.100 -0.296 0.000 0.771 82 G HN 0.445 nan 8.290 nan 0.000 0.545 83 A N 0.481 122.565 122.820 -1.228 0.000 1.872 83 A HA 0.219 4.537 4.320 -0.004 0.000 0.214 83 A C 2.409 179.773 177.584 -0.368 0.000 1.187 83 A CA 0.973 52.369 52.037 -1.068 0.000 0.614 83 A CB -0.404 18.062 19.000 -0.890 0.000 0.826 83 A HN 0.315 nan 8.150 nan 0.000 0.442 84 L N -0.340 120.736 121.223 -0.244 0.000 2.127 84 L HA -0.228 4.109 4.340 -0.004 0.000 0.211 84 L C 2.609 179.428 176.870 -0.085 0.000 1.089 84 L CA 1.793 56.570 54.840 -0.105 0.000 0.757 84 L CB -0.432 41.589 42.059 -0.064 0.000 0.899 84 L HN 0.452 nan 8.230 nan 0.000 0.434 85 K N 0.432 120.767 120.400 -0.108 0.000 2.103 85 K HA -0.208 4.109 4.320 -0.004 0.000 0.207 85 K C 1.909 178.492 176.600 -0.028 0.000 1.048 85 K CA 1.461 57.711 56.287 -0.062 0.000 0.930 85 K CB 0.099 32.565 32.500 -0.057 0.000 0.716 85 K HN 0.103 nan 8.250 nan 0.000 0.444 86 R N -1.093 119.389 120.500 -0.029 0.000 2.310 86 R HA 0.087 4.424 4.340 -0.004 0.000 0.202 86 R C 0.864 177.179 176.300 0.024 0.000 0.933 86 R CA 0.742 56.855 56.100 0.022 0.000 1.054 86 R CB 0.351 30.694 30.300 0.071 0.000 0.985 86 R HN 0.490 nan 8.270 nan 0.000 0.489 87 G N 0.097 108.900 108.800 0.006 0.000 2.143 87 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.249 87 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.249 87 G C -0.088 174.835 174.900 0.037 0.000 0.981 87 G CA -0.100 45.011 45.100 0.019 0.000 0.665 87 G HN 0.219 nan 8.290 nan 0.000 0.528 88 L N 0.709 121.953 121.223 0.034 0.000 2.371 88 L HA 0.649 4.987 4.340 -0.004 0.000 0.272 88 L C 1.213 178.131 176.870 0.080 0.000 1.124 88 L CA -0.212 54.669 54.840 0.068 0.000 0.816 88 L CB 1.179 43.279 42.059 0.069 0.000 1.129 88 L HN 0.331 nan 8.230 nan 0.000 0.448 89 A N 3.423 126.328 122.820 0.142 0.000 2.366 89 A HA 0.615 4.933 4.320 -0.004 0.000 0.249 89 A C -0.409 177.293 177.584 0.198 0.000 1.084 89 A CA -0.316 51.834 52.037 0.188 0.000 0.794 89 A CB 0.691 19.822 19.000 0.218 0.000 1.034 89 A HN 0.441 nan 8.150 nan 0.000 0.491 90 V N 1.338 121.385 119.914 0.221 0.000 2.577 90 V HA 0.399 4.517 4.120 -0.004 0.000 0.303 90 V C -0.629 175.618 176.094 0.254 0.000 1.042 90 V CA -0.545 61.873 62.300 0.196 0.000 0.872 90 V CB 1.699 33.584 31.823 0.103 0.000 0.998 90 V HN 0.638 nan 8.190 nan 0.000 0.423 91 V N 6.181 126.236 119.914 0.236 0.000 2.347 91 V HA 0.537 4.655 4.120 -0.004 0.000 0.280 91 V C -0.031 176.246 176.094 0.305 0.000 1.021 91 V CA -0.394 62.067 62.300 0.268 0.000 0.847 91 V CB 1.343 33.302 31.823 0.227 0.000 0.990 91 V HN 0.801 nan 8.190 nan 0.000 0.444 92 I N 3.188 123.970 120.570 0.355 0.000 2.607 92 I HA 0.843 5.011 4.170 -0.004 0.000 0.305 92 I C -0.291 176.124 176.117 0.497 0.000 0.995 92 I CA -0.436 61.084 61.300 0.366 0.000 1.148 92 I CB 2.106 40.288 38.000 0.303 0.000 1.323 92 I HN 0.671 nan 8.210 nan 0.000 0.461 93 N N 4.597 123.590 118.700 0.488 0.000 3.157 93 N HA 0.571 5.308 4.740 -0.004 0.000 0.291 93 N C -1.436 174.411 175.510 0.561 0.000 1.515 93 N CA -0.914 52.482 53.050 0.576 0.000 0.807 93 N CB 1.336 40.143 38.487 0.534 0.000 1.672 93 N HN 0.709 nan 8.380 nan 0.000 0.592 94 I N -0.241 120.671 120.570 0.569 0.000 2.378 94 I HA 0.341 4.509 4.170 -0.004 0.000 0.291 94 I C -0.883 175.513 176.117 0.466 0.000 0.992 94 I CA -0.540 61.085 61.300 0.542 0.000 1.154 94 I CB 1.127 39.443 38.000 0.526 0.000 1.315 94 I HN 0.643 nan 8.210 nan 0.000 0.448 95 H N 4.729 123.949 119.070 0.251 0.000 2.894 95 H HA 0.353 4.906 4.556 -0.004 0.000 0.367 95 H C -0.469 174.913 175.328 0.090 0.000 1.144 95 H CA -0.270 55.836 56.048 0.098 0.000 1.180 95 H CB 0.955 30.758 29.762 0.068 0.000 1.758 95 H HN 0.567 nan 8.280 nan 0.000 0.541 96 H N 2.505 121.632 119.070 0.096 0.000 2.713 96 H HA -0.263 4.291 4.556 -0.004 0.000 0.311 96 H C -0.846 174.569 175.328 0.145 0.000 1.175 96 H CA 0.760 56.898 56.048 0.149 0.000 1.143 96 H CB -1.552 28.350 29.762 0.233 0.000 1.434 96 H HN 0.403 nan 8.280 nan 0.000 0.418 97 Y N 2.590 122.929 120.300 0.064 0.000 2.636 97 Y HA 0.113 4.660 4.550 -0.004 0.000 0.341 97 Y C 1.233 177.066 175.900 -0.111 0.000 1.169 97 Y CA -0.817 57.273 58.100 -0.016 0.000 1.498 97 Y CB 0.162 38.622 38.460 -0.000 0.000 1.362 97 Y HN 0.168 nan 8.280 nan 0.000 0.494 98 E N 2.587 122.904 120.200 0.195 0.000 2.072 98 E HA -0.190 4.157 4.350 -0.004 0.000 0.191 98 E C 1.315 177.848 176.600 -0.113 0.000 0.985 98 E CA 1.290 57.710 56.400 0.034 0.000 0.801 98 E CB 0.242 29.979 29.700 0.062 0.000 0.750 98 E HN 0.685 nan 8.360 nan 0.000 0.452 99 E N 0.901 121.008 120.200 -0.155 0.000 2.150 99 E HA -0.120 4.228 4.350 -0.004 0.000 0.193 99 E C 1.957 178.171 176.600 -0.643 0.000 0.985 99 E CA 0.214 56.366 56.400 -0.413 0.000 0.814 99 E CB -0.217 29.093 29.700 -0.649 0.000 0.752 99 E HN 0.070 nan 8.360 nan 0.000 0.466 100 L N 0.043 120.736 121.223 -0.884 0.000 2.046 100 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 100 L C 1.803 178.355 176.870 -0.529 0.000 1.077 100 L CA 1.614 55.932 54.840 -0.869 0.000 0.747 100 L CB -0.237 41.018 42.059 -1.340 0.000 0.896 100 L HN 0.139 nan 8.230 nan 0.000 0.432 101 M N -0.611 118.687 119.600 -0.503 0.000 2.159 101 M HA -0.130 4.347 4.480 -0.004 0.000 0.263 101 M C 1.820 177.913 176.300 -0.346 0.000 1.063 101 M CA 1.329 56.318 55.300 -0.517 0.000 1.110 101 M CB -1.545 30.602 32.600 -0.755 0.000 1.374 101 M HN 0.341 nan 8.290 nan 0.000 0.411 102 N N 0.006 118.555 118.700 -0.252 0.000 2.395 102 N HA -0.049 4.689 4.740 -0.004 0.000 0.175 102 N C 0.114 175.565 175.510 -0.098 0.000 1.029 102 N CA 0.772 53.737 53.050 -0.141 0.000 0.897 102 N CB 0.164 38.598 38.487 -0.088 0.000 0.991 102 N HN 0.261 nan 8.380 nan 0.000 0.441 103 D N -0.689 119.646 120.400 -0.108 0.000 2.945 103 D HA 0.201 4.839 4.640 -0.004 0.000 0.340 103 D C -2.067 174.226 176.300 -0.012 0.000 1.240 103 D CA -1.695 52.298 54.000 -0.011 0.000 0.749 103 D CB 0.808 41.670 40.800 0.103 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 1.067 178.347 177.300 -0.035 0.000 1.149 104 P CA 0.939 63.978 63.100 -0.101 0.000 0.817 104 P CB 0.684 32.315 31.700 -0.115 0.000 0.785 105 E N 0.296 120.488 120.200 -0.014 0.000 2.058 105 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 105 E C 2.096 178.699 176.600 0.004 0.000 0.997 105 E CA 1.276 57.677 56.400 0.001 0.000 0.801 105 E CB -0.667 29.036 29.700 0.005 0.000 0.746 105 E HN 0.422 nan 8.360 nan 0.000 0.450 106 E N -0.579 119.620 120.200 -0.002 0.000 2.112 106 E HA -0.083 4.265 4.350 -0.004 0.000 0.190 106 E C 1.660 178.178 176.600 -0.137 0.000 0.979 106 E CA 0.630 56.994 56.400 -0.061 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 0.106 119.137 119.070 -0.064 0.000 2.539 107 H HA 0.061 4.614 4.556 -0.004 0.000 0.269 107 H C 1.864 177.146 175.328 -0.077 0.000 0.980 107 H CA 0.407 56.393 56.048 -0.103 0.000 1.152 107 H CB 0.482 30.080 29.762 -0.273 0.000 1.407 107 H HN 0.070 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 4.109 4.320 -0.004 0.000 0.209 108 K C 2.024 178.704 176.600 0.134 0.000 1.048 108 K CA 1.748 58.096 56.287 0.102 0.000 0.927 108 K CB 0.126 32.671 32.500 0.074 0.000 0.712 108 K HN 0.254 nan 8.250 nan 0.000 0.441 109 E N 0.404 120.636 120.200 0.052 0.000 2.058 109 E HA -0.266 4.082 4.350 -0.004 0.000 0.194 109 E C 2.254 178.757 176.600 -0.162 0.000 0.997 109 E CA 1.339 57.756 56.400 0.028 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 -0.481 119.760 120.500 -0.432 0.000 2.073 110 R HA -0.176 4.161 4.340 -0.004 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 -0.849 0.000 0.952 110 R CB -0.517 29.407 30.300 -0.627 0.000 0.850 110 R HN 0.248 nan 8.270 nan 0.000 0.433 111 F N 1.276 121.241 119.950 0.025 0.000 2.091 111 F HA -0.215 4.309 4.527 -0.005 0.000 0.299 111 F C 1.692 177.574 175.800 0.135 0.000 1.103 111 F CA 1.691 59.799 58.000 0.180 0.000 1.228 111 F CB -0.298 38.813 39.000 0.185 0.000 0.984 111 F HN 0.016 nan 8.300 nan 0.000 0.477 112 L N -0.269 120.982 121.223 0.047 0.000 2.141 112 L HA -0.135 4.202 4.340 -0.004 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 -0.015 0.000 0.763 112 L CB -1.174 40.941 42.059 0.093 0.000 0.908 112 L HN 0.254 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 4.194 4.320 -0.004 0.000 0.218 113 A C 2.255 179.800 177.584 -0.064 0.000 1.169 113 A CA 1.197 53.246 52.037 0.019 0.000 0.635 113 A CB -0.533 18.561 19.000 0.156 0.000 0.810 113 A HN 0.347 nan 8.150 nan 0.000 0.445 114 L N -2.790 118.321 121.223 -0.187 0.000 2.017 114 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 114 L C 2.581 179.141 176.870 -0.517 0.000 1.073 114 L CA 1.395 56.007 54.840 -0.380 0.000 0.745 114 L CB -0.552 41.225 42.059 -0.471 0.000 0.894 114 L HN 0.601 nan 8.230 nan 0.000 0.432 115 W N 0.630 121.662 121.300 -0.445 0.000 2.402 115 W HA -0.176 4.481 4.660 -0.004 0.000 0.286 115 W C 2.746 179.090 176.519 -0.292 0.000 1.221 115 W CA 0.878 57.967 57.345 -0.427 0.000 1.257 115 W CB 0.099 29.281 29.460 -0.463 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 0.023 0.000 2.057 116 K HA -0.239 4.078 4.320 -0.004 0.000 0.207 116 K C 1.891 178.473 176.600 -0.031 0.000 1.049 116 K CA 1.725 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 0.132 119.892 119.800 -0.066 0.000 2.119 117 Q HA -0.096 4.242 4.340 -0.004 0.000 0.201 117 Q C 2.134 178.070 176.000 -0.107 0.000 0.972 117 Q CA 1.436 57.213 55.803 -0.043 0.000 0.847 117 Q CB -0.019 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 3.920 4.170 -0.004 0.000 0.240 118 I C 2.461 178.407 176.117 -0.284 0.000 1.081 118 I CA 0.964 62.062 61.300 -0.337 0.000 1.353 118 I CB -0.451 37.074 38.000 -0.792 0.000 1.054 118 I HN 0.141 nan 8.210 nan 0.000 0.407 119 A N 0.404 123.109 122.820 -0.192 0.000 1.908 119 A HA -0.328 3.989 4.320 -0.004 0.000 0.218 119 A C 1.993 179.563 177.584 -0.023 0.000 1.181 119 A CA 2.516 54.481 52.037 -0.120 0.000 0.627 119 A CB -0.822 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 -0.156 4.481 4.640 -0.004 0.000 0.199 120 D C 2.131 178.318 176.300 -0.188 0.000 0.984 120 D CA 1.370 55.317 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 -0.427 0.000 2.115 121 R HA -0.095 4.242 4.340 -0.004 0.000 0.226 121 R C 0.935 176.858 176.300 -0.628 0.000 1.100 121 R CA 1.012 56.679 56.100 -0.722 0.000 0.980 121 R CB -0.045 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 0.401 120.606 120.300 -0.159 0.000 2.507 122 Y HA 0.155 4.702 4.550 -0.004 0.000 0.254 122 Y C 1.343 177.384 175.900 0.235 0.000 1.171 122 Y CA -0.363 57.646 58.100 -0.151 0.000 1.238 122 Y CB 0.265 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 -0.509 120.101 120.400 0.351 0.000 2.152 123 K HA -0.172 4.145 4.320 -0.004 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 0.237 0.000 0.721 123 K HN 0.085 nan 8.250 nan 0.000 0.447 124 D N -0.492 120.138 120.400 0.382 0.000 2.363 124 D HA 0.079 4.717 4.640 -0.004 0.000 0.214 124 D C -0.433 176.071 176.300 0.340 0.000 1.093 124 D CA -0.079 54.090 54.000 0.283 0.000 0.837 124 D CB 0.023 40.922 40.800 0.164 0.000 0.948 124 D HN 0.081 nan 8.370 nan 0.000 0.507 125 Y N 1.126 121.599 120.300 0.288 0.000 2.357 125 Y HA 0.176 4.723 4.550 -0.005 0.000 0.340 125 Y C -1.586 174.467 175.900 0.256 0.000 1.260 125 Y CA -1.927 56.314 58.100 0.236 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 -0.036 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 0.315 63.470 63.100 0.091 0.000 0.781 126 P CB 0.484 32.200 31.700 0.027 0.000 0.877 127 E N -0.202 119.964 120.200 -0.056 0.000 2.516 127 E HA -0.082 4.265 4.350 -0.004 0.000 0.199 127 E C 0.870 177.328 176.600 -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 28.939 29.700 -0.209 0.000 0.843 127 E HN 0.565 nan 8.360 nan 0.000 0.530 128 T N -0.799 113.694 114.554 -0.102 0.000 3.144 128 T HA 0.140 4.488 4.350 -0.004 0.000 0.249 128 T C 0.372 175.082 174.700 0.016 0.000 1.089 128 T CA -0.325 61.756 62.100 -0.032 0.000 0.989 128 T CB -0.047 68.865 68.868 0.073 0.000 0.992 128 T HN -0.052 nan 8.240 nan 0.000 0.540 129 L N 1.665 122.832 121.223 -0.095 0.000 2.275 129 L HA 0.676 5.013 4.340 -0.004 0.000 0.288 129 L C -1.459 175.196 176.870 -0.357 0.000 1.046 129 L CA -1.224 53.572 54.840 -0.073 0.000 0.805 129 L CB 0.384 42.387 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 5.046 4.527 -0.004 0.000 0.329 130 F C -0.558 175.305 175.800 0.106 0.000 1.091 130 F CA -0.455 57.465 58.000 -0.132 0.000 0.972 130 F CB 1.379 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 1.462 121.556 119.950 0.240 0.000 2.334 131 F HA 0.275 4.799 4.527 -0.004 0.000 0.367 131 F C 0.321 176.269 175.800 0.246 0.000 1.115 131 F CA -1.519 56.647 58.000 0.277 0.000 1.116 131 F CB 0.865 39.918 39.000 0.088 0.000 1.230 131 F HN 0.437 nan 8.300 nan 0.000 0.484 132 E N 4.101 124.662 120.200 0.601 0.000 2.115 132 E HA 0.284 4.632 4.350 -0.004 0.000 0.282 132 E C 0.895 177.860 176.600 0.608 0.000 0.987 132 E CA -0.228 56.468 56.400 0.494 0.000 0.797 132 E CB 0.730 30.722 29.700 0.487 0.000 1.086 132 E HN 0.666 nan 8.360 nan 0.000 0.397 133 I N 3.757 124.570 120.570 0.405 0.000 2.118 133 I HA -0.192 3.975 4.170 -0.004 0.000 0.241 133 I C 0.674 177.334 176.117 0.905 0.000 1.070 133 I CA 1.121 62.701 61.300 0.466 0.000 1.327 133 I CB -0.100 38.109 38.000 0.348 0.000 1.034 133 I HN 0.445 nan 8.210 nan 0.000 0.405 134 L N -0.016 121.573 121.223 0.611 0.000 2.641 134 L HA 0.342 4.680 4.340 -0.004 0.000 0.261 134 L C -0.749 176.161 176.870 0.066 0.000 0.926 134 L CA -0.479 54.582 54.840 0.368 0.000 0.917 134 L CB 1.300 43.463 42.059 0.174 0.000 1.361 134 L HN -0.023 nan 8.230 nan 0.000 0.417 135 N N 3.526 122.264 118.700 0.063 0.000 2.468 135 N HA 0.166 4.904 4.740 -0.004 0.000 0.265 135 N C -0.598 174.760 175.510 -0.254 0.000 1.199 135 N CA 0.637 53.647 53.050 -0.067 0.000 0.928 135 N CB 0.347 38.708 38.487 -0.210 0.000 1.059 135 N HN 0.649 nan 8.380 nan 0.000 0.467 136 E N 0.431 120.460 120.200 -0.285 0.000 2.202 136 E HA -0.207 4.141 4.350 -0.004 0.000 0.169 136 E C -2.171 174.189 176.600 -0.399 0.000 1.536 136 E CA -0.109 56.115 56.400 -0.292 0.000 0.664 136 E CB -1.198 28.461 29.700 -0.068 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 -0.269 176.660 177.300 -0.619 0.000 1.193 137 P CA 0.908 63.540 63.100 -0.780 0.000 0.763 137 P CB 0.485 31.455 31.700 -1.216 0.000 0.810 138 H N 0.699 119.344 119.070 -0.708 0.000 2.918 138 H HA 0.535 5.088 4.556 -0.004 0.000 0.303 138 H C 0.452 175.456 175.328 -0.540 0.000 1.380 138 H CA -0.503 55.063 56.048 -0.803 0.000 1.134 138 H CB 0.555 29.265 29.762 -1.754 0.000 1.842 138 H HN 0.675 nan 8.280 nan 0.000 0.533 139 G N 0.970 109.630 108.800 -0.233 0.000 2.536 139 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.280 139 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.280 139 G C 0.536 175.359 174.900 -0.128 0.000 1.152 139 G CA 0.620 45.653 45.100 -0.112 0.000 0.970 139 G HN 0.663 nan 8.290 nan 0.000 0.549 140 N N 0.271 118.887 118.700 -0.141 0.000 2.459 140 N HA 0.024 4.761 4.740 -0.004 0.000 0.181 140 N C 1.223 176.656 175.510 -0.128 0.000 1.046 140 N CA 0.789 53.775 53.050 -0.107 0.000 0.904 140 N CB -0.183 38.251 38.487 -0.088 0.000 0.964 140 N HN 0.450 nan 8.380 nan 0.000 0.444 141 L N 2.598 123.696 121.223 -0.209 0.000 2.395 141 L HA 0.110 4.447 4.340 -0.004 0.000 0.268 141 L C 0.569 177.356 176.870 -0.139 0.000 1.223 141 L CA -0.182 54.545 54.840 -0.188 0.000 1.093 141 L CB -0.872 41.007 42.059 -0.300 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 -0.058 0.000 2.766 142 T HA 0.293 4.640 4.350 -0.004 0.000 0.295 142 T C -1.563 173.165 174.700 0.047 0.000 1.024 142 T CA -1.267 60.821 62.100 -0.019 0.000 1.018 142 T CB 0.451 69.319 68.868 0.000 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 0.134 0.000 1.157 143 P CA 1.437 64.615 63.100 0.129 0.000 0.880 143 P CB 0.034 31.787 31.700 0.089 0.000 0.791 144 E N 0.186 120.433 120.200 0.078 0.000 2.051 144 E HA -0.224 4.123 4.350 -0.004 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 0.118 nan 8.360 nan 0.000 0.449 145 K N 0.116 120.550 120.400 0.058 0.000 2.147 145 K HA -0.156 4.161 4.320 -0.004 0.000 0.205 145 K C 1.990 178.650 176.600 0.099 0.000 1.049 145 K CA 1.304 57.622 56.287 0.051 0.000 0.936 145 K CB -0.393 32.122 32.500 0.026 0.000 0.722 145 K HN 0.461 nan 8.250 nan 0.000 0.446 146 W N 2.312 123.570 121.300 -0.071 0.000 2.381 146 W HA -0.198 4.459 4.660 -0.005 0.000 0.301 146 W C 1.151 177.651 176.519 -0.033 0.000 1.205 146 W CA 0.960 58.259 57.345 -0.075 0.000 1.285 146 W CB -0.119 29.285 29.460 -0.092 0.000 1.133 146 W HN 0.108 nan 8.180 nan 0.000 0.521 147 N N 1.007 119.608 118.700 -0.164 0.000 2.149 147 N HA -0.214 4.523 4.740 -0.004 0.000 0.188 147 N C 1.492 176.875 175.510 -0.212 0.000 1.019 147 N CA 2.195 55.091 53.050 -0.256 0.000 0.857 147 N CB -0.706 37.729 38.487 -0.086 0.000 0.997 147 N HN 0.452 nan 8.380 nan 0.000 0.426 148 E N 0.055 120.192 120.200 -0.104 0.000 2.047 148 E HA -0.121 4.227 4.350 -0.004 0.000 0.191 148 E C 1.869 178.428 176.600 -0.067 0.000 0.987 148 E CA 0.501 56.868 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 2.057 123.236 121.223 -0.072 0.000 2.017 149 L HA -0.133 4.204 4.340 -0.004 0.000 0.208 149 L C 2.215 179.013 176.870 -0.119 0.000 1.073 149 L CA 1.394 56.223 54.840 -0.018 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 -1.471 119.448 121.223 -0.507 0.000 2.141 150 L HA -0.184 4.153 4.340 -0.004 0.000 0.209 150 L C 2.183 178.877 176.870 -0.292 0.000 1.094 150 L CA 2.318 56.780 54.840 -0.630 0.000 0.763 150 L CB -1.353 39.905 42.059 -1.334 0.000 0.908 150 L HN 0.549 nan 8.230 nan 0.000 0.437 151 E N 0.724 120.801 120.200 -0.205 0.000 2.072 151 E HA -0.245 4.103 4.350 -0.004 0.000 0.191 151 E C 2.000 178.650 176.600 0.082 0.000 0.985 151 E CA 1.594 57.976 56.400 -0.029 0.000 0.801 151 E CB -0.040 29.678 29.700 0.030 0.000 0.750 151 E HN 0.655 nan 8.360 nan 0.000 0.452 152 E N 0.274 120.502 120.200 0.046 0.000 2.110 152 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 152 E C 2.065 178.705 176.600 0.067 0.000 0.988 152 E CA 0.931 57.375 56.400 0.072 0.000 0.804 152 E CB -0.165 29.580 29.700 0.076 0.000 0.745 152 E HN 0.396 nan 8.360 nan 0.000 0.458 153 A N 1.241 124.089 122.820 0.047 0.000 1.902 153 A HA -0.175 4.142 4.320 -0.004 0.000 0.217 153 A C 2.203 179.743 177.584 -0.074 0.000 1.181 153 A CA 1.098 53.119 52.037 -0.026 0.000 0.623 153 A CB -0.683 18.301 19.000 -0.028 0.000 0.818 153 A HN 0.135 nan 8.150 nan 0.000 0.443 154 L N -0.715 120.492 121.223 -0.026 0.000 2.012 154 L HA -0.244 4.093 4.340 -0.004 0.000 0.210 154 L C 2.646 179.633 176.870 0.195 0.000 1.073 154 L CA 1.926 56.797 54.840 0.051 0.000 0.748 154 L CB -0.433 41.641 42.059 0.024 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 4.170 4.320 -0.004 0.000 0.207 155 K C 2.023 178.656 176.600 0.055 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 0.097 nan 8.250 nan 0.000 0.440 156 V N 1.788 121.729 119.914 0.044 0.000 2.261 156 V HA -0.253 3.864 4.120 -0.004 0.000 0.246 156 V C 2.191 178.306 176.094 0.035 0.000 1.047 156 V CA 1.705 64.024 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 -0.668 119.911 120.570 0.015 0.000 2.179 157 I HA -0.192 3.976 4.170 -0.004 0.000 0.242 157 I C 2.683 178.854 176.117 0.091 0.000 1.088 157 I CA 1.267 62.588 61.300 0.035 0.000 1.357 157 I CB -0.438 37.535 38.000 -0.046 0.000 1.051 157 I HN 0.176 nan 8.210 nan 0.000 0.409 158 R N 0.833 121.390 120.500 0.096 0.000 2.189 158 R HA -0.068 4.269 4.340 -0.004 0.000 0.223 158 R C 2.421 178.764 176.300 0.072 0.000 1.092 158 R CA 1.438 57.604 56.100 0.110 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 -0.426 115.303 115.700 0.048 0.000 2.474 159 S HA -0.005 4.463 4.470 -0.004 0.000 0.235 159 S C 1.861 176.484 174.600 0.038 0.000 0.997 159 S CA 0.729 58.945 58.200 0.026 0.000 0.949 159 S CB -0.135 63.072 63.200 0.011 0.000 0.766 159 S HN 0.263 nan 8.310 nan 0.000 0.517 160 I N 0.101 120.708 120.570 0.062 0.000 3.565 160 I HA 0.282 4.449 4.170 -0.004 0.000 0.287 160 I C -0.022 176.158 176.117 0.105 0.000 1.193 160 I CA 0.178 61.522 61.300 0.073 0.000 1.402 160 I CB 0.443 38.487 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 4.864 4.640 -0.004 0.000 0.250 161 D C -0.246 176.133 176.300 0.132 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 2.889 123.329 120.400 0.065 0.000 2.414 162 K HA 0.109 4.426 4.320 -0.004 0.000 0.204 162 K C 1.220 177.795 176.600 -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 0.435 120.774 120.400 -0.102 0.000 2.141 163 K HA 0.026 4.344 4.320 -0.004 0.000 0.202 163 K C 0.053 176.420 176.600 -0.389 0.000 1.045 163 K CA 0.629 56.751 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 0.639 119.575 119.070 -0.224 0.000 2.582 164 H HA 0.132 4.685 4.556 -0.004 0.000 0.345 164 H C -0.630 174.478 175.328 -0.367 0.000 1.104 164 H CA -0.169 55.610 56.048 -0.448 0.000 1.390 164 H CB 1.515 30.751 29.762 -0.877 0.000 1.461 164 H HN -0.003 nan 8.280 nan 0.000 0.551 165 T N 4.086 118.455 114.554 -0.308 0.000 2.870 165 T HA 0.199 4.546 4.350 -0.004 0.000 0.300 165 T C 0.642 175.315 174.700 -0.045 0.000 0.989 165 T CA -0.132 61.874 62.100 -0.157 0.000 1.139 165 T CB 0.108 68.908 68.868 -0.113 0.000 0.920 165 T HN 0.328 nan 8.240 nan 0.000 0.537 166 I N 3.356 123.939 120.570 0.022 0.000 2.437 166 I HA 0.429 4.597 4.170 -0.004 0.000 0.298 166 I C -0.009 176.174 176.117 0.110 0.000 0.984 166 I CA -0.776 60.569 61.300 0.073 0.000 1.214 166 I CB 1.344 39.352 38.000 0.013 0.000 1.365 166 I HN 0.442 nan 8.210 nan 0.000 0.469 167 I N 6.786 127.461 120.570 0.175 0.000 2.362 167 I HA 0.403 4.570 4.170 -0.004 0.000 0.289 167 I C -0.519 175.726 176.117 0.213 0.000 0.994 167 I CA -0.394 61.025 61.300 0.198 0.000 1.158 167 I CB 1.369 39.528 38.000 0.264 0.000 1.315 167 I HN 0.343 nan 8.210 nan 0.000 0.451 168 I N 5.626 126.306 120.570 0.184 0.000 2.382 168 I HA 0.435 4.602 4.170 -0.004 0.000 0.286 168 I C 0.718 176.980 176.117 0.242 0.000 1.002 168 I CA -0.370 61.072 61.300 0.237 0.000 1.135 168 I CB 1.662 39.744 38.000 0.137 0.000 1.288 168 I HN 0.596 nan 8.210 nan 0.000 0.448 169 G N 3.554 112.535 108.800 0.302 0.000 2.557 169 G HA2 0.593 4.551 3.960 -0.004 0.000 0.292 169 G HA3 0.593 4.551 3.960 -0.004 0.000 0.292 169 G C -0.175 174.808 174.900 0.139 0.000 1.237 169 G CA -0.284 44.865 45.100 0.082 0.000 0.978 169 G HN 0.559 nan 8.290 nan 0.000 0.498 170 T N -2.699 111.802 114.554 -0.089 0.000 2.945 170 T HA 0.721 5.069 4.350 -0.004 0.000 0.286 170 T C 0.486 175.019 174.700 -0.278 0.000 1.025 170 T CA 0.029 62.089 62.100 -0.067 0.000 1.039 170 T CB 1.659 70.469 68.868 -0.096 0.000 1.068 170 T HN 0.954 nan 8.240 nan 0.000 0.497 171 A N 0.671 123.373 122.820 -0.197 0.000 2.260 171 A HA 0.531 4.849 4.320 -0.004 0.000 0.278 171 A C 0.474 177.968 177.584 -0.151 0.000 1.269 171 A CA -0.513 51.357 52.037 -0.277 0.000 0.824 171 A CB -0.752 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 -2.339 117.782 120.200 -0.130 0.000 2.297 172 E HA -0.273 4.074 4.350 -0.004 0.000 0.228 172 E C -0.991 175.693 176.600 0.140 0.000 1.213 172 E CA 0.894 57.296 56.400 0.002 0.000 0.712 172 E CB -1.714 28.018 29.700 0.052 0.000 1.202 172 E HN 0.725 nan 8.360 nan 0.000 0.376 173 W N -2.175 119.061 121.300 -0.107 0.000 2.279 173 W HA -0.264 4.393 4.660 -0.005 0.000 0.275 173 W C 1.380 177.805 176.519 -0.158 0.000 1.083 173 W CA 1.183 58.444 57.345 -0.140 0.000 0.504 173 W CB -1.913 27.436 29.460 -0.184 0.000 2.112 173 W HN 0.892 nan 8.180 nan 0.000 1.261 174 G N -0.830 107.933 108.800 -0.062 0.000 2.147 174 G HA2 0.067 4.024 3.960 -0.004 0.000 0.244 174 G HA3 0.067 4.024 3.960 -0.004 0.000 0.244 174 G C 0.670 175.515 174.900 -0.091 0.000 1.005 174 G CA 0.212 45.195 45.100 -0.195 0.000 0.713 174 G HN 1.120 nan 8.290 nan 0.000 0.515 175 G N -0.899 107.910 108.800 0.015 0.000 2.695 175 G HA2 0.644 4.601 3.960 -0.004 0.000 0.213 175 G HA3 0.644 4.601 3.960 -0.004 0.000 0.213 175 G C 1.208 176.129 174.900 0.035 0.000 1.406 175 G CA -0.209 44.933 45.100 0.071 0.000 1.049 175 G HN 0.356 nan 8.290 nan 0.000 0.573 176 I N 0.704 121.313 120.570 0.065 0.000 2.716 176 I HA -0.078 4.090 4.170 -0.004 0.000 0.259 176 I C 3.026 179.130 176.117 -0.023 0.000 1.172 176 I CA 1.246 62.572 61.300 0.043 0.000 1.478 176 I CB -0.015 38.033 38.000 0.081 0.000 1.104 176 I HN 0.499 nan 8.210 nan 0.000 0.439 177 S N 1.896 117.577 115.700 -0.031 0.000 2.387 177 S HA -0.195 4.272 4.470 -0.004 0.000 0.230 177 S C 1.887 176.485 174.600 -0.004 0.000 1.035 177 S CA 1.268 59.444 58.200 -0.040 0.000 1.014 177 S CB -0.402 62.782 63.200 -0.027 0.000 0.836 177 S HN 0.418 nan 8.310 nan 0.000 0.466 178 A N 0.133 122.955 122.820 0.003 0.000 2.423 178 A HA 0.582 4.900 4.320 -0.004 0.000 0.246 178 A C 1.638 179.224 177.584 0.005 0.000 1.278 178 A CA -0.069 51.980 52.037 0.020 0.000 0.903 178 A CB -0.357 18.653 19.000 0.016 0.000 0.997 178 A HN 0.445 nan 8.150 nan 0.000 0.510 179 L N -0.020 121.182 121.223 -0.035 0.000 2.046 179 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 179 L C 2.000 178.763 176.870 -0.179 0.000 1.077 179 L CA 2.524 57.225 54.840 -0.231 0.000 0.747 179 L CB -0.350 41.535 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 4.148 4.350 -0.004 0.000 0.195 180 E C 2.018 178.759 176.600 0.235 0.000 0.990 180 E CA 1.218 57.776 56.400 0.263 0.000 0.821 180 E CB -0.034 29.856 29.700 0.317 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 4.352 4.320 -0.004 0.000 0.197 181 K C 0.168 176.858 176.600 0.149 0.000 1.042 181 K CA -0.183 56.186 56.287 0.137 0.000 0.987 181 K CB 0.082 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 1.264 122.583 121.223 0.161 0.000 2.462 182 L HA 0.049 4.386 4.340 -0.004 0.000 0.272 182 L C -0.365 176.641 176.870 0.227 0.000 1.166 182 L CA 0.611 55.555 54.840 0.172 0.000 0.880 182 L CB 1.109 43.229 42.059 0.103 0.000 1.142 182 L HN -0.189 nan 8.230 nan 0.000 0.473 183 S N 4.552 120.312 115.700 0.099 0.000 2.596 183 S HA 0.664 5.131 4.470 -0.004 0.000 0.318 183 S C -1.003 173.571 174.600 -0.044 0.000 1.097 183 S CA -0.695 57.533 58.200 0.048 0.000 1.080 183 S CB 0.830 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 7.198 127.087 119.914 -0.042 0.000 2.370 184 V HA 0.432 4.550 4.120 -0.004 0.000 0.283 184 V C -2.165 173.774 176.094 -0.258 0.000 1.023 184 V CA -1.963 60.243 62.300 -0.157 0.000 0.857 184 V CB 1.034 32.797 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 0.818 177.743 177.300 -0.624 0.000 1.182 185 P CA -0.074 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 2.976 123.183 120.400 -0.321 0.000 2.152 186 K HA -0.134 4.184 4.320 -0.004 0.000 0.206 186 K C 1.817 178.348 176.600 -0.115 0.000 1.048 186 K CA 1.498 57.688 56.287 -0.162 0.000 0.933 186 K CB -0.335 32.146 32.500 -0.032 0.000 0.721 186 K HN 0.735 nan 8.250 nan 0.000 0.447 187 W N 2.154 123.442 121.300 -0.021 0.000 2.595 187 W HA 0.014 4.672 4.660 -0.004 0.000 0.257 187 W C 0.343 176.850 176.519 -0.019 0.000 1.267 187 W CA -0.295 57.039 57.345 -0.018 0.000 1.300 187 W CB -0.575 28.874 29.460 -0.019 0.000 1.120 187 W HN -0.077 nan 8.180 nan 0.000 0.618 188 E N 2.587 122.534 120.200 -0.421 0.000 2.194 188 E HA 0.116 4.463 4.350 -0.004 0.000 0.284 188 E C 0.274 176.776 176.600 -0.164 0.000 1.035 188 E CA 0.067 56.284 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 0.099 nan 8.360 nan 0.000 0.401 189 K N 3.625 123.991 120.400 -0.056 0.000 2.483 189 K HA 0.167 4.485 4.320 -0.004 0.000 0.206 189 K C 0.076 176.657 176.600 -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 1.374 120.047 118.700 -0.044 0.000 2.679 190 N HA 0.137 4.874 4.740 -0.004 0.000 0.302 190 N C -1.667 173.812 175.510 -0.052 0.000 1.941 190 N CA -0.033 52.990 53.050 -0.046 0.000 0.875 190 N CB 0.748 39.210 38.487 -0.041 0.000 1.278 190 N HN -0.144 nan 8.380 nan 0.000 0.490 191 S N 0.174 115.833 115.700 -0.067 0.000 2.542 191 S HA 0.624 5.091 4.470 -0.004 0.000 0.293 191 S C -0.478 174.085 174.600 -0.062 0.000 1.089 191 S CA -0.540 57.631 58.200 -0.048 0.000 0.961 191 S CB 1.525 64.686 63.200 -0.064 0.000 1.062 191 S HN 0.229 nan 8.310 nan 0.000 0.483 192 I N 1.972 122.534 120.570 -0.014 0.000 2.433 192 I HA 0.402 4.570 4.170 -0.004 0.000 0.292 192 I C -0.686 175.457 176.117 0.042 0.000 1.001 192 I CA -0.920 60.362 61.300 -0.030 0.000 1.119 192 I CB 1.849 39.826 38.000 -0.038 0.000 1.289 192 I HN 0.241 nan 8.210 nan 0.000 0.438 193 V N 4.623 124.561 119.914 0.039 0.000 2.498 193 V HA 0.233 4.350 4.120 -0.004 0.000 0.279 193 V C 0.372 176.482 176.094 0.026 0.000 1.048 193 V CA -0.071 62.263 62.300 0.055 0.000 0.967 193 V CB 1.408 33.277 31.823 0.078 0.000 0.988 193 V HN 0.753 nan 8.190 nan 0.000 0.473 194 T N 6.216 120.799 114.554 0.048 0.000 2.855 194 T HA 0.748 5.095 4.350 -0.004 0.000 0.281 194 T C -0.695 173.950 174.700 -0.091 0.000 1.007 194 T CA -0.308 61.807 62.100 0.026 0.000 1.009 194 T CB 0.536 69.495 68.868 0.150 0.000 0.983 194 T HN 0.436 nan 8.240 nan 0.000 0.455 195 I N 3.405 123.916 120.570 -0.099 0.000 2.608 195 I HA 0.395 4.562 4.170 -0.004 0.000 0.295 195 I C -0.341 175.867 176.117 0.151 0.000 1.049 195 I CA -0.970 60.290 61.300 -0.067 0.000 1.063 195 I CB 2.231 40.165 38.000 -0.109 0.000 1.248 195 I HN 0.696 nan 8.210 nan 0.000 0.424 196 H N 4.644 123.753 119.070 0.065 0.000 2.504 196 H HA 0.298 4.851 4.556 -0.005 0.000 0.322 196 H C -1.569 173.899 175.328 0.233 0.000 1.055 196 H CA -0.636 55.488 56.048 0.128 0.000 1.231 196 H CB 1.664 31.529 29.762 0.172 0.000 1.417 196 H HN 0.465 nan 8.280 nan 0.000 0.472 197 Y N 3.557 123.962 120.300 0.176 0.000 2.345 197 Y HA 0.144 4.692 4.550 -0.003 0.000 0.331 197 Y C -1.106 174.930 175.900 0.226 0.000 0.959 197 Y CA -0.602 57.660 58.100 0.271 0.000 1.204 197 Y CB 0.436 39.106 38.460 0.350 0.000 1.135 197 Y HN 0.655 nan 8.280 nan 0.000 0.477 198 Y N 2.497 122.846 120.300 0.082 0.000 2.719 198 Y HA 0.285 4.833 4.550 -0.004 0.000 0.251 198 Y C -0.038 175.885 175.900 0.039 0.000 1.159 198 Y CA -0.794 57.430 58.100 0.206 0.000 1.166 198 Y CB 0.130 38.786 38.460 0.327 0.000 1.219 198 Y HN 0.493 nan 8.280 nan 0.000 0.551 199 N N 2.306 120.877 118.700 -0.216 0.000 2.529 199 N HA 0.218 4.955 4.740 -0.004 0.000 0.278 199 N C -2.842 172.891 175.510 0.372 0.000 1.146 199 N CA -1.864 51.167 53.050 -0.032 0.000 0.980 199 N CB 0.678 39.040 38.487 -0.207 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 0.525 177.901 177.300 0.127 0.000 1.235 200 P CA -0.333 62.889 63.100 0.202 0.000 0.772 200 P CB 0.381 32.221 31.700 0.235 0.000 0.871 201 F N 3.714 123.612 119.950 -0.087 0.000 2.126 201 F HA -0.201 4.323 4.527 -0.005 0.000 0.299 201 F C 1.777 177.417 175.800 -0.266 0.000 1.096 201 F CA 1.720 59.632 58.000 -0.147 0.000 1.255 201 F CB -0.129 38.694 39.000 -0.294 0.000 0.997 201 F HN 0.353 nan 8.300 nan 0.000 0.479 202 E N -0.635 119.337 120.200 -0.380 0.000 2.153 202 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 202 E C 2.010 178.442 176.600 -0.280 0.000 0.988 202 E CA 1.317 57.194 56.400 -0.873 0.000 0.811 202 E CB -0.493 28.500 29.700 -1.179 0.000 0.746 202 E HN 0.545 nan 8.360 nan 0.000 0.466 203 F N 2.039 121.848 119.950 -0.234 0.000 2.074 203 F HA -0.177 4.348 4.527 -0.004 0.000 0.293 203 F C 2.700 178.360 175.800 -0.234 0.000 1.116 203 F CA 2.043 59.956 58.000 -0.145 0.000 1.212 203 F CB -0.749 38.204 39.000 -0.078 0.000 0.998 203 F HN -0.064 nan 8.300 nan 0.000 0.471 204 T N -2.585 111.671 114.554 -0.497 0.000 2.915 204 T HA -0.192 4.155 4.350 -0.004 0.000 0.269 204 T C 1.203 175.509 174.700 -0.657 0.000 1.071 204 T CA 1.947 63.633 62.100 -0.690 0.000 1.132 204 T CB -0.800 67.813 68.868 -0.424 0.000 0.878 204 T HN 0.486 nan 8.240 nan 0.000 0.479 205 H N 1.581 120.266 119.070 -0.641 0.000 2.594 205 H HA 0.295 4.849 4.556 -0.004 0.000 0.279 205 H C 0.585 175.718 175.328 -0.325 0.000 1.042 205 H CA -0.548 55.117 56.048 -0.639 0.000 1.177 205 H CB -0.087 28.982 29.762 -1.154 0.000 1.524 205 H HN 0.660 nan 8.280 nan 0.000 0.537 206 Q N 0.688 120.441 119.800 -0.079 0.000 2.269 206 Q HA 0.062 4.400 4.340 -0.004 0.000 0.300 206 Q C 0.851 176.796 176.000 -0.091 0.000 1.070 206 Q CA 0.778 56.619 55.803 0.064 0.000 0.957 206 Q CB 0.425 29.179 28.738 0.027 0.000 1.131 206 Q HN 0.448 nan 8.270 nan 0.000 0.377 207 G N 1.772 110.477 108.800 -0.158 0.000 2.189 207 G HA2 -0.344 3.613 3.960 -0.004 0.000 0.267 207 G HA3 -0.344 3.613 3.960 -0.004 0.000 0.267 207 G C 0.344 175.082 174.900 -0.269 0.000 0.975 207 G CA -0.009 44.980 45.100 -0.186 0.000 0.644 207 G HN 1.315 nan 8.290 nan 0.000 0.537 208 A N 0.029 122.527 122.820 -0.537 0.000 2.505 208 A HA 0.550 4.868 4.320 -0.004 0.000 0.271 208 A C 1.275 178.284 177.584 -0.959 0.000 1.112 208 A CA 1.283 52.599 52.037 -1.202 0.000 0.781 208 A CB 0.093 18.096 19.000 -1.663 0.000 1.059 208 A HN 0.500 nan 8.150 nan 0.000 0.508 209 E N 1.758 121.592 120.200 -0.610 0.000 2.118 209 E HA -0.217 4.130 4.350 -0.004 0.000 0.195 209 E C 1.267 177.769 176.600 -0.164 0.000 0.992 209 E CA 2.366 58.635 56.400 -0.217 0.000 0.804 209 E CB -0.232 29.494 29.700 0.042 0.000 0.741 209 E HN 1.029 nan 8.360 nan 0.000 0.458 210 W N -0.417 120.795 121.300 -0.146 0.000 3.292 210 W HA 0.325 4.983 4.660 -0.005 0.000 0.263 210 W C -0.539 175.913 176.519 -0.112 0.000 1.318 210 W CA -0.238 57.031 57.345 -0.127 0.000 1.663 210 W CB 0.030 29.409 29.460 -0.134 0.000 1.114 210 W HN -0.304 nan 8.180 nan 0.000 0.706 211 V N 2.200 121.814 119.914 -0.500 0.000 2.407 211 V HA 0.133 4.250 4.120 -0.004 0.000 0.291 211 V C 0.170 176.089 176.094 -0.292 0.000 1.018 211 V CA -1.285 60.804 62.300 -0.352 0.000 0.842 211 V CB 1.328 32.926 31.823 -0.374 0.000 0.996 211 V HN 0.037 nan 8.190 nan 0.000 0.426 212 E N 3.055 123.136 120.200 -0.198 0.000 2.417 212 E HA 0.310 4.657 4.350 -0.004 0.000 0.261 212 E C 1.195 177.621 176.600 -0.290 0.000 1.000 212 E CA 0.979 57.259 56.400 -0.200 0.000 0.919 212 E CB 0.631 30.254 29.700 -0.128 0.000 0.955 212 E HN 1.117 nan 8.360 nan 0.000 0.455 213 G N 3.229 111.825 108.800 -0.340 0.000 2.221 213 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.265 213 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.265 213 G C 0.769 175.127 174.900 -0.904 0.000 1.041 213 G CA 0.793 45.620 45.100 -0.455 0.000 0.807 213 G HN 0.626 nan 8.290 nan 0.000 0.502 214 S N -1.260 113.893 115.700 -0.912 0.000 2.496 214 S HA 0.084 4.552 4.470 -0.004 0.000 0.224 214 S C 1.606 175.696 174.600 -0.850 0.000 0.996 214 S CA 1.155 58.593 58.200 -1.271 0.000 0.927 214 S CB 0.026 62.808 63.200 -0.697 0.000 0.774 214 S HN 0.601 nan 8.310 nan 0.000 0.524 215 E N 1.479 121.345 120.200 -0.557 0.000 2.268 215 E HA -0.074 4.273 4.350 -0.004 0.000 0.195 215 E C 1.873 178.294 176.600 -0.299 0.000 0.995 215 E CA 0.566 56.766 56.400 -0.333 0.000 0.836 215 E CB -0.137 29.419 29.700 -0.239 0.000 0.763 215 E HN 0.566 nan 8.360 nan 0.000 0.491 216 K N 0.312 120.441 120.400 -0.452 0.000 2.360 216 K HA -0.153 4.164 4.320 -0.004 0.000 0.201 216 K C 0.781 177.356 176.600 -0.042 0.000 1.046 216 K CA 0.973 57.090 56.287 -0.283 0.000 0.940 216 K CB 0.115 32.410 32.500 -0.341 0.000 0.748 216 K HN 0.240 nan 8.250 nan 0.000 0.465 217 W N 0.817 122.090 121.300 -0.045 0.000 3.177 217 W HA 0.228 4.886 4.660 -0.004 0.000 0.309 217 W C 0.263 176.762 176.519 -0.035 0.000 1.224 217 W CA -0.632 56.695 57.345 -0.030 0.000 1.718 217 W CB -0.645 28.792 29.460 -0.039 0.000 1.078 217 W HN -0.113 nan 8.180 nan 0.000 0.618 218 L N 1.094 122.372 121.223 0.092 0.000 2.543 218 L HA 0.196 4.534 4.340 -0.004 0.000 0.285 218 L C 1.700 178.604 176.870 0.057 0.000 1.236 218 L CA 1.777 56.638 54.840 0.034 0.000 0.871 218 L CB 0.003 42.046 42.059 -0.028 0.000 1.121 218 L HN 0.408 nan 8.230 nan 0.000 0.501 219 G N 2.025 110.855 108.800 0.049 0.000 2.184 219 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.264 219 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.264 219 G C 0.358 175.327 174.900 0.115 0.000 0.975 219 G CA 0.326 45.465 45.100 0.066 0.000 0.642 219 G HN 0.607 nan 8.290 nan 0.000 0.536 220 R N 1.101 121.696 120.500 0.158 0.000 2.522 220 R HA 0.551 4.888 4.340 -0.004 0.000 0.284 220 R C 0.606 177.116 176.300 0.350 0.000 1.032 220 R CA 0.542 56.783 56.100 0.234 0.000 1.049 220 R CB 0.270 30.738 30.300 0.280 0.000 0.956 220 R HN 0.413 nan 8.270 nan 0.000 0.422 221 K N 2.870 123.430 120.400 0.266 0.000 2.258 221 K HA 0.451 4.769 4.320 -0.004 0.000 0.236 221 K C -1.304 175.331 176.600 0.058 0.000 1.008 221 K CA -0.727 55.703 56.287 0.238 0.000 0.869 221 K CB 1.599 34.169 32.500 0.117 0.000 1.171 221 K HN 0.542 nan 8.250 nan 0.000 0.447 222 W N -1.145 119.974 121.300 -0.301 0.000 3.138 222 W HA 0.459 5.115 4.660 -0.006 0.000 0.331 222 W C 0.133 176.510 176.519 -0.237 0.000 1.166 222 W CA 0.066 57.125 57.345 -0.476 0.000 1.212 222 W CB 1.922 30.714 29.460 -1.113 0.000 1.399 222 W HN 0.741 nan 8.180 nan 0.000 0.514 223 G N 1.745 110.011 108.800 -0.891 0.000 2.977 223 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.211 223 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.211 223 G C 0.131 174.604 174.900 -0.713 0.000 0.994 223 G CA -0.120 44.552 45.100 -0.714 0.000 0.795 223 G HN 1.037 nan 8.290 nan 0.000 0.518 224 S N 1.285 116.589 115.700 -0.661 0.000 2.558 224 S HA 0.356 4.824 4.470 -0.004 0.000 0.287 224 S C -0.603 173.675 174.600 -0.536 0.000 1.321 224 S CA 0.440 58.352 58.200 -0.480 0.000 1.048 224 S CB 1.666 64.634 63.200 -0.387 0.000 0.844 224 S HN 0.017 nan 8.310 nan 0.000 0.512 225 P HA 0.003 nan 4.420 nan 0.000 0.222 225 P C 0.753 177.834 177.300 -0.365 0.000 1.147 225 P CA 0.953 63.853 63.100 -0.334 0.000 0.790 225 P CB 0.017 31.590 31.700 -0.212 0.000 0.780 226 D N -0.669 119.508 120.400 -0.373 0.000 2.097 226 D HA -0.166 4.471 4.640 -0.004 0.000 0.195 226 D C 1.518 177.461 176.300 -0.596 0.000 0.989 226 D CA 1.182 54.894 54.000 -0.480 0.000 0.827 226 D CB -0.519 40.060 40.800 -0.369 0.000 0.966 226 D HN -0.002 nan 8.370 nan 0.000 0.456 227 D N 0.159 120.229 120.400 -0.550 0.000 2.154 227 D HA -0.211 4.426 4.640 -0.004 0.000 0.190 227 D C 2.141 178.170 176.300 -0.452 0.000 1.003 227 D CA 1.113 54.758 54.000 -0.592 0.000 0.849 227 D CB -0.426 39.513 40.800 -1.434 0.000 0.942 227 D HN 0.430 nan 8.370 nan 0.000 0.446 228 Q N 0.161 119.562 119.800 -0.664 0.000 2.050 228 Q HA -0.168 4.170 4.340 -0.004 0.000 0.202 228 Q C 2.200 178.102 176.000 -0.163 0.000 0.980 228 Q CA 1.301 56.773 55.803 -0.553 0.000 0.840 228 Q CB -0.125 28.267 28.738 -0.577 0.000 0.898 228 Q HN 0.266 nan 8.270 nan 0.000 0.424 229 K N 0.074 120.348 120.400 -0.210 0.000 2.020 229 K HA -0.244 4.074 4.320 -0.004 0.000 0.212 229 K C 1.975 178.576 176.600 0.001 0.000 1.050 229 K CA 1.626 57.841 56.287 -0.120 0.000 0.929 229 K CB -0.047 32.321 32.500 -0.221 0.000 0.714 229 K HN 0.290 nan 8.250 nan 0.000 0.443 230 H N 0.590 119.672 119.070 0.020 0.000 2.321 230 H HA -0.143 4.410 4.556 -0.004 0.000 0.300 230 H C 2.158 177.559 175.328 0.122 0.000 1.087 230 H CA 1.544 57.637 56.048 0.076 0.000 1.319 230 H CB -0.530 29.279 29.762 0.078 0.000 1.379 230 H HN 0.225 nan 8.280 nan 0.000 0.501 231 L N 0.286 121.660 121.223 0.252 0.000 2.046 231 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 231 L C 2.297 179.120 176.870 -0.077 0.000 1.077 231 L CA 1.020 55.925 54.840 0.107 0.000 0.747 231 L CB -0.317 41.812 42.059 0.117 0.000 0.896 231 L HN 0.129 nan 8.230 nan 0.000 0.432 232 I N -0.386 120.228 120.570 0.073 0.000 2.226 232 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 232 I C 2.370 178.590 176.117 0.172 0.000 1.100 232 I CA 1.457 62.815 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 0.617 120.932 120.200 0.192 0.000 2.077 233 E HA -0.229 4.119 4.350 -0.004 0.000 0.193 233 E C 2.073 178.857 176.600 0.307 0.000 0.989 233 E CA 1.181 57.719 56.400 0.231 0.000 0.800 233 E CB -0.074 29.757 29.700 0.219 0.000 0.746 233 E HN 0.527 nan 8.360 nan 0.000 0.452 234 E N 0.009 120.403 120.200 0.323 0.000 2.110 234 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 234 E C 1.819 178.799 176.600 0.634 0.000 0.988 234 E CA 0.725 57.380 56.400 0.424 0.000 0.804 234 E CB -0.074 29.907 29.700 0.469 0.000 0.745 234 E HN 0.194 nan 8.360 nan 0.000 0.458 235 F N 1.623 121.732 119.950 0.265 0.000 2.259 235 F HA -0.058 4.465 4.527 -0.006 0.000 0.298 235 F C 2.009 178.014 175.800 0.342 0.000 1.088 235 F CA 0.535 58.725 58.000 0.317 0.000 1.358 235 F CB -0.587 38.459 39.000 0.076 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 -0.225 4.512 4.740 -0.004 0.000 0.188 236 N C 1.937 177.660 175.510 0.354 0.000 1.024 236 N CA 1.062 54.305 53.050 0.321 0.000 0.852 236 N CB -0.987 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 4.414 4.527 -0.005 0.000 0.298 237 F C 2.104 178.067 175.800 0.273 0.000 1.104 237 F CA 1.258 59.405 58.000 0.245 0.000 1.232 237 F CB -0.246 38.886 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 0.485 0.000 2.179 238 I HA -0.282 3.885 4.170 -0.004 0.000 0.242 238 I C 2.476 178.787 176.117 0.325 0.000 1.088 238 I CA 1.869 63.350 61.300 0.301 0.000 1.357 238 I CB -0.704 37.390 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 0.477 0.000 2.110 239 E HA -0.292 4.055 4.350 -0.004 0.000 0.193 239 E C 2.024 178.779 176.600 0.258 0.000 0.988 239 E CA 1.355 58.022 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 4.112 4.350 -0.004 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 -0.591 29.124 29.700 0.026 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 -0.264 4.393 4.660 -0.005 0.000 0.306 241 W C 2.753 179.240 176.519 -0.052 0.000 1.217 241 W CA 2.403 59.648 57.345 -0.166 0.000 1.257 241 W CB -0.722 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 0.190 116.101 115.700 0.351 0.000 2.370 242 S HA -0.244 4.223 4.470 -0.004 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 0.270 0.000 1.011 242 S CB -0.373 63.030 63.200 0.339 0.000 0.852 242 S HN 0.366 nan 8.310 nan 0.000 0.457 243 K N 0.560 121.009 120.400 0.083 0.000 2.057 243 K HA 0.023 4.340 4.320 -0.004 0.000 0.206 243 K C 2.371 178.934 176.600 -0.061 0.000 1.050 243 K CA 1.090 57.395 56.287 0.031 0.000 0.935 243 K CB -0.116 32.404 32.500 0.035 0.000 0.715 243 K HN 0.300 nan 8.250 nan 0.000 0.439 244 K N 0.605 120.926 120.400 -0.131 0.000 2.147 244 K HA -0.060 4.257 4.320 -0.004 0.000 0.205 244 K C 1.356 177.783 176.600 -0.287 0.000 1.049 244 K CA 0.909 57.079 56.287 -0.195 0.000 0.936 244 K CB -0.028 32.341 32.500 -0.218 0.000 0.722 244 K HN 0.224 nan 8.250 nan 0.000 0.446 245 N N 0.647 119.082 118.700 -0.442 0.000 2.220 245 N HA 0.019 4.756 4.740 -0.004 0.000 0.195 245 N C -0.584 174.765 175.510 -0.269 0.000 1.123 245 N CA 0.112 52.857 53.050 -0.508 0.000 0.874 245 N CB 0.620 38.452 38.487 -1.092 0.000 0.995 245 N HN 0.045 nan 8.380 nan 0.000 0.498 246 K N 1.175 121.504 120.400 -0.118 0.000 3.244 246 K HA -0.153 4.164 4.320 -0.004 0.000 0.270 246 K C -0.847 175.825 176.600 0.120 0.000 1.016 246 K CA 0.564 56.908 56.287 0.095 0.000 0.754 246 K CB -0.708 31.836 32.500 0.073 0.000 1.326 246 K HN 0.117 nan 8.250 nan 0.000 0.465 247 R N -0.188 120.350 120.500 0.063 0.000 2.480 247 R HA 0.368 4.705 4.340 -0.004 0.000 0.306 247 R C -2.690 173.558 176.300 -0.087 0.000 0.958 247 R CA -2.530 53.549 56.100 -0.035 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 -0.138 0.000 1.215 248 P CA -0.192 62.650 63.100 -0.430 0.000 0.780 248 P CB 0.638 31.913 31.700 -0.707 0.000 0.898 249 I N 2.231 122.734 120.570 -0.112 0.000 2.441 249 I HA 0.293 4.461 4.170 -0.004 0.000 0.295 249 I C -0.682 175.347 176.117 -0.147 0.000 0.994 249 I CA -0.724 60.394 61.300 -0.303 0.000 1.144 249 I CB 1.189 38.627 38.000 -0.936 0.000 1.314 249 I HN 0.371 nan 8.210 nan 0.000 0.445 250 Y N 6.793 126.956 120.300 -0.229 0.000 2.329 250 Y HA 0.450 4.997 4.550 -0.005 0.000 0.328 250 Y C -0.565 175.331 175.900 -0.006 0.000 0.992 250 Y CA -1.459 56.604 58.100 -0.063 0.000 1.151 250 Y CB 1.142 39.579 38.460 -0.037 0.000 1.150 250 Y HN 0.293 nan 8.280 nan 0.000 0.450 251 I N 6.703 127.249 120.570 -0.039 0.000 2.278 251 I HA 0.145 4.313 4.170 -0.004 0.000 0.300 251 I C 1.491 177.496 176.117 -0.187 0.000 1.174 251 I CA 0.346 61.608 61.300 -0.063 0.000 1.347 251 I CB -0.177 37.848 38.000 0.042 0.000 1.473 251 I HN 1.012 nan 8.210 nan 0.000 0.595 252 G N 5.517 114.017 108.800 -0.500 0.000 2.471 252 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.219 252 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.219 252 G C 0.593 175.376 174.900 -0.195 0.000 1.125 252 G CA 0.264 44.971 45.100 -0.654 0.000 0.775 252 G HN 0.568 nan 8.290 nan 0.000 0.548 253 E N -1.257 118.814 120.200 -0.215 0.000 2.331 253 E HA 0.551 4.899 4.350 -0.004 0.000 0.275 253 E C -1.498 175.075 176.600 -0.045 0.000 0.895 253 E CA -0.869 55.403 56.400 -0.214 0.000 0.753 253 E CB 2.443 31.743 29.700 -0.668 0.000 1.216 253 E HN 0.230 nan 8.360 nan 0.000 0.434 254 F N -0.633 119.165 119.950 -0.253 0.000 2.725 254 F HA 0.808 5.334 4.527 -0.003 0.000 0.309 254 F C -0.623 175.169 175.800 -0.013 0.000 1.132 254 F CA -0.554 57.287 58.000 -0.266 0.000 0.957 254 F CB 1.553 40.642 39.000 0.149 0.000 1.286 254 F HN 0.604 nan 8.300 nan 0.000 0.440 255 G N 0.551 109.453 108.800 0.170 0.000 2.340 255 G HA2 0.671 4.628 3.960 -0.004 0.000 0.298 255 G HA3 0.671 4.628 3.960 -0.004 0.000 0.298 255 G C -2.446 172.664 174.900 0.350 0.000 1.498 255 G CA -0.321 44.958 45.100 0.299 0.000 0.847 255 G HN 1.567 nan 8.290 nan 0.000 0.594 256 A N 0.029 122.998 122.820 0.247 0.000 2.342 256 A HA 0.742 5.059 4.320 -0.004 0.000 0.323 256 A C -0.884 176.543 177.584 -0.263 0.000 1.125 256 A CA -0.616 51.313 52.037 -0.179 0.000 0.785 256 A CB 1.344 20.137 19.000 -0.345 0.000 1.221 256 A HN 1.541 nan 8.150 nan 0.000 0.463 257 Y N 2.297 122.146 120.300 -0.751 0.000 2.397 257 Y HA 0.230 4.777 4.550 -0.005 0.000 0.335 257 Y C 2.024 177.612 175.900 -0.521 0.000 1.213 257 Y CA 0.159 57.695 58.100 -0.941 0.000 1.391 257 Y CB 0.898 38.781 38.460 -0.962 0.000 1.293 257 Y HN 0.862 nan 8.280 nan 0.000 0.557 258 R N 2.436 122.389 120.500 -0.911 0.000 2.211 258 R HA -0.186 4.152 4.340 -0.004 0.000 0.240 258 R C 1.006 177.038 176.300 -0.447 0.000 1.144 258 R CA 2.126 57.878 56.100 -0.581 0.000 0.992 258 R CB -0.303 29.651 30.300 -0.576 0.000 0.869 258 R HN 0.635 nan 8.270 nan 0.000 0.462 259 K N 0.671 120.767 120.400 -0.507 0.000 2.366 259 K HA 0.127 4.445 4.320 -0.004 0.000 0.198 259 K C 0.721 177.197 176.600 -0.208 0.000 1.044 259 K CA 0.455 56.571 56.287 -0.285 0.000 0.973 259 K CB 0.182 32.563 32.500 -0.199 0.000 0.767 259 K HN 0.280 nan 8.250 nan 0.000 0.475 260 A N 3.307 125.963 122.820 -0.274 0.000 2.498 260 A HA -0.026 4.291 4.320 -0.004 0.000 0.239 260 A C 0.025 177.561 177.584 -0.080 0.000 1.068 260 A CA -0.378 51.514 52.037 -0.241 0.000 0.766 260 A CB 0.037 18.706 19.000 -0.553 0.000 1.003 260 A HN 0.392 nan 8.150 nan 0.000 0.497 261 D N 2.146 122.565 120.400 0.032 0.000 2.488 261 D HA -0.077 4.561 4.640 -0.004 0.000 0.238 261 D C 0.944 177.302 176.300 0.097 0.000 1.138 261 D CA -0.224 53.813 54.000 0.062 0.000 0.873 261 D CB 0.723 41.579 40.800 0.093 0.000 1.183 261 D HN 0.470 nan 8.370 nan 0.000 0.458 262 L N 2.129 123.390 121.223 0.063 0.000 2.079 262 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 262 L C 2.606 179.551 176.870 0.125 0.000 1.081 262 L CA 1.754 56.640 54.840 0.077 0.000 0.752 262 L CB -0.347 41.739 42.059 0.045 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 4.111 4.350 -0.004 0.000 0.194 263 E C 2.067 178.790 176.600 0.205 0.000 0.997 263 E CA 1.706 58.189 56.400 0.138 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 0.164 116.021 115.700 0.261 0.000 2.383 264 S HA -0.066 4.401 4.470 -0.004 0.000 0.227 264 S C 1.842 176.754 174.600 0.519 0.000 1.026 264 S CA 0.667 59.099 58.200 0.385 0.000 0.981 264 S CB -0.183 63.295 63.200 0.464 0.000 0.818 264 S HN 0.249 nan 8.310 nan 0.000 0.472 265 R N 0.671 121.439 120.500 0.448 0.000 2.083 265 R HA -0.077 4.260 4.340 -0.004 0.000 0.237 265 R C 2.075 178.597 176.300 0.369 0.000 1.137 265 R CA 1.367 57.700 56.100 0.389 0.000 0.951 265 R CB -0.469 29.946 30.300 0.193 0.000 0.851 265 R HN 0.329 nan 8.270 nan 0.000 0.434 266 I N 1.300 122.033 120.570 0.271 0.000 2.142 266 I HA -0.267 3.901 4.170 -0.004 0.000 0.240 266 I C 2.133 178.399 176.117 0.249 0.000 1.078 266 I CA 1.539 62.972 61.300 0.222 0.000 1.343 266 I CB -0.991 37.105 38.000 0.160 0.000 1.046 266 I HN 0.174 nan 8.210 nan 0.000 0.405 267 K N -0.461 120.112 120.400 0.288 0.000 2.020 267 K HA -0.262 4.055 4.320 -0.004 0.000 0.212 267 K C 2.119 178.914 176.600 0.326 0.000 1.050 267 K CA 2.125 58.617 56.287 0.340 0.000 0.929 267 K CB -0.456 32.287 32.500 0.404 0.000 0.714 267 K HN 0.330 nan 8.250 nan 0.000 0.443 268 W N 1.879 123.187 121.300 0.014 0.000 2.354 268 W HA -0.218 4.441 4.660 -0.002 0.000 0.315 268 W C 2.167 178.615 176.519 -0.118 0.000 1.206 268 W CA 2.216 59.272 57.345 -0.482 0.000 1.290 268 W CB -0.558 28.640 29.460 -0.437 0.000 1.152 268 W HN -0.011 nan 8.180 nan 0.000 0.489 269 T N -0.008 114.773 114.554 0.379 0.000 2.652 269 T HA -0.283 4.065 4.350 -0.004 0.000 0.267 269 T C 1.968 176.688 174.700 0.033 0.000 1.039 269 T CA 2.601 64.879 62.100 0.296 0.000 1.153 269 T CB -1.087 68.013 68.868 0.385 0.000 0.863 269 T HN 0.336 nan 8.240 nan 0.000 0.428 270 S N 1.141 116.883 115.700 0.069 0.000 2.399 270 S HA -0.079 4.389 4.470 -0.004 0.000 0.231 270 S C 1.846 176.422 174.600 -0.042 0.000 1.022 270 S CA 0.723 58.933 58.200 0.017 0.000 0.983 270 S CB -0.895 62.347 63.200 0.071 0.000 0.803 270 S HN 0.442 nan 8.310 nan 0.000 0.480 271 F N 2.413 122.267 119.950 -0.160 0.000 2.113 271 F HA 0.007 4.531 4.527 -0.004 0.000 0.297 271 F C 2.335 177.920 175.800 -0.359 0.000 1.103 271 F CA 1.172 59.059 58.000 -0.187 0.000 1.248 271 F CB -0.424 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 -0.313 119.346 119.914 -0.426 0.000 2.255 272 V HA -0.337 3.781 4.120 -0.004 0.000 0.247 272 V C 2.373 178.148 176.094 -0.531 0.000 1.051 272 V CA 1.820 63.758 62.300 -0.604 0.000 1.018 272 V CB -0.937 30.309 31.823 -0.963 0.000 0.641 272 V HN 0.257 nan 8.190 nan 0.000 0.445 273 V N -0.187 119.401 119.914 -0.544 0.000 2.252 273 V HA -0.320 3.797 4.120 -0.004 0.000 0.249 273 V C 2.594 178.494 176.094 -0.323 0.000 1.056 273 V CA 2.413 64.384 62.300 -0.549 0.000 1.022 273 V CB -0.782 30.802 31.823 -0.397 0.000 0.641 273 V HN 0.477 nan 8.190 nan 0.000 0.445 274 R N -0.480 119.840 120.500 -0.301 0.000 2.096 274 R HA -0.125 4.212 4.340 -0.004 0.000 0.235 274 R C 2.293 178.395 176.300 -0.330 0.000 1.127 274 R CA 1.240 57.177 56.100 -0.272 0.000 0.968 274 R CB -0.237 29.893 30.300 -0.283 0.000 0.861 274 R HN 0.533 nan 8.270 nan 0.000 0.440 275 E N 0.374 120.310 120.200 -0.440 0.000 2.152 275 E HA -0.101 4.246 4.350 -0.004 0.000 0.192 275 E C 1.982 178.412 176.600 -0.283 0.000 0.983 275 E CA 0.971 57.156 56.400 -0.360 0.000 0.818 275 E CB -0.005 29.445 29.700 -0.415 0.000 0.758 275 E HN 0.403 nan 8.360 nan 0.000 0.467 276 M N 0.400 119.867 119.600 -0.222 0.000 2.132 276 M HA -0.129 4.348 4.480 -0.004 0.000 0.263 276 M C 1.890 178.075 176.300 -0.192 0.000 1.065 276 M CA 1.396 56.543 55.300 -0.255 0.000 1.122 276 M CB -0.280 32.302 32.600 -0.030 0.000 1.365 276 M HN 0.011 nan 8.290 nan 0.000 0.411 277 E N 0.196 120.355 120.200 -0.068 0.000 2.274 277 E HA -0.111 4.237 4.350 -0.004 0.000 0.194 277 E C 1.798 178.343 176.600 -0.091 0.000 0.996 277 E CA 0.610 57.018 56.400 0.014 0.000 0.840 277 E CB -0.011 29.742 29.700 0.089 0.000 0.772 277 E HN 0.460 nan 8.360 nan 0.000 0.491 278 K N 0.602 120.893 120.400 -0.182 0.000 2.283 278 K HA -0.044 4.273 4.320 -0.004 0.000 0.202 278 K C 1.568 178.032 176.600 -0.226 0.000 1.048 278 K CA 0.701 56.879 56.287 -0.182 0.000 0.948 278 K CB 0.121 32.499 32.500 -0.203 0.000 0.742 278 K HN -0.070 nan 8.250 nan 0.000 0.458 279 R N 0.126 120.387 120.500 -0.397 0.000 2.393 279 R HA 0.181 4.518 4.340 -0.004 0.000 0.244 279 R C -0.340 175.808 176.300 -0.254 0.000 0.920 279 R CA -0.112 55.696 56.100 -0.487 0.000 1.076 279 R CB 0.548 30.193 30.300 -1.092 0.000 1.119 279 R HN 0.011 nan 8.270 nan 0.000 0.524 280 R N -0.698 119.748 120.500 -0.090 0.000 3.651 280 R HA -0.164 4.173 4.340 -0.004 0.000 0.292 280 R C -1.227 175.256 176.300 0.305 0.000 1.161 280 R CA 0.574 56.738 56.100 0.107 0.000 0.787 280 R CB -2.182 28.193 30.300 0.126 0.000 1.249 280 R HN 0.182 nan 8.270 nan 0.000 0.476 281 W N 1.574 122.941 121.300 0.113 0.000 2.272 281 W HA 0.332 4.991 4.660 -0.001 0.000 0.318 281 W C 1.140 177.782 176.519 0.205 0.000 1.255 281 W CA -1.044 56.381 57.345 0.133 0.000 1.200 281 W CB 0.513 30.014 29.460 0.068 0.000 1.170 281 W HN 0.091 nan 8.180 nan 0.000 0.549 282 S N 4.079 120.016 115.700 0.396 0.000 2.592 282 S HA 0.668 5.135 4.470 -0.004 0.000 0.271 282 S C -0.494 174.481 174.600 0.626 0.000 1.326 282 S CA -0.567 57.816 58.200 0.306 0.000 1.024 282 S CB 1.229 64.469 63.200 0.066 0.000 0.921 282 S HN 0.562 nan 8.310 nan 0.000 0.527 283 W N -1.389 120.262 121.300 0.585 0.000 3.146 283 W HA 0.694 5.350 4.660 -0.006 0.000 0.319 283 W C -1.818 175.131 176.519 0.716 0.000 1.258 283 W CA -1.305 56.374 57.345 0.556 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 2.170 125.606 122.820 1.027 0.000 2.375 284 A HA 0.528 4.846 4.320 -0.004 0.000 0.295 284 A C -2.074 175.924 177.584 0.691 0.000 1.066 284 A CA -0.681 51.826 52.037 0.783 0.000 0.722 284 A CB 1.240 20.579 19.000 0.566 0.000 1.206 284 A HN 0.628 nan 8.150 nan 0.000 0.435 285 Y N 2.741 123.316 120.300 0.459 0.000 2.425 285 Y HA 0.313 4.860 4.550 -0.004 0.000 0.331 285 Y C -0.021 175.871 175.900 -0.012 0.000 1.157 285 Y CA 0.124 58.131 58.100 -0.154 0.000 1.372 285 Y CB 0.548 39.015 38.460 0.012 0.000 1.253 285 Y HN 0.679 nan 8.280 nan 0.000 0.536 286 W N 9.000 129.711 121.300 -0.981 0.000 2.278 286 W HA 0.389 5.046 4.660 -0.005 0.000 0.317 286 W C -1.473 174.513 176.519 -0.887 0.000 1.030 286 W CA -0.484 56.441 57.345 -0.700 0.000 1.334 286 W CB 0.903 30.044 29.460 -0.532 0.000 1.215 286 W HN 0.834 nan 8.180 nan 0.000 0.405 287 E N 3.122 122.947 120.200 -0.625 0.000 2.391 287 E HA 0.287 4.634 4.350 -0.004 0.000 0.256 287 E C 0.126 176.696 176.600 -0.049 0.000 0.975 287 E CA -0.763 55.337 56.400 -0.500 0.000 0.881 287 E CB 0.847 29.872 29.700 -1.126 0.000 1.728 287 E HN 0.080 nan 8.360 nan 0.000 0.446 288 F N 0.867 120.670 119.950 -0.246 0.000 2.084 288 F HA 0.009 4.534 4.527 -0.005 0.000 0.296 288 F C 1.276 176.941 175.800 -0.225 0.000 1.111 288 F CA 1.466 59.329 58.000 -0.227 0.000 1.224 288 F CB 0.214 38.991 39.000 -0.372 0.000 0.991 288 F HN 0.607 nan 8.300 nan 0.000 0.471 289 C N -1.317 117.719 119.300 -0.439 0.000 3.463 289 C HA 0.664 5.121 4.460 -0.004 0.000 0.283 289 C C 0.456 175.295 174.990 -0.252 0.000 2.452 289 C CA -0.442 58.263 59.018 -0.522 0.000 1.624 289 C CB -0.911 26.365 27.740 -0.774 0.000 3.368 289 C HN 0.278 nan 8.230 nan 0.000 0.407 290 S N 0.528 116.128 115.700 -0.167 0.000 4.302 290 S HA 0.685 5.152 4.470 -0.004 0.000 0.218 290 S C 1.696 176.287 174.600 -0.014 0.000 1.068 290 S CA 0.552 58.703 58.200 -0.082 0.000 1.744 290 S CB 0.020 63.186 63.200 -0.058 0.000 0.931 290 S HN 0.591 nan 8.310 nan 0.000 0.734 291 G N 0.745 109.591 108.800 0.077 0.000 2.446 291 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.217 291 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.217 291 G C 0.616 175.629 174.900 0.187 0.000 1.168 291 G CA 1.012 46.222 45.100 0.182 0.000 0.771 291 G HN 0.450 nan 8.290 nan 0.000 0.551 292 F N 2.098 122.096 119.950 0.081 0.000 2.692 292 F HA 0.365 4.890 4.527 -0.005 0.000 0.303 292 F C 1.860 177.684 175.800 0.040 0.000 1.114 292 F CA -0.893 57.157 58.000 0.083 0.000 1.361 292 F CB -0.067 38.972 39.000 0.065 0.000 1.063 292 F HN 0.121 nan 8.300 nan 0.000 0.550 293 G N 0.363 109.234 108.800 0.118 0.000 2.484 293 G HA2 0.297 4.254 3.960 -0.004 0.000 0.235 293 G HA3 0.297 4.254 3.960 -0.004 0.000 0.235 293 G C 0.881 175.813 174.900 0.055 0.000 1.282 293 G CA 0.161 45.269 45.100 0.012 0.000 0.857 293 G HN 0.226 nan 8.290 nan 0.000 0.571 294 V N -0.454 119.498 119.914 0.064 0.000 3.477 294 V HA 0.373 4.490 4.120 -0.004 0.000 0.297 294 V C 0.056 176.132 176.094 -0.029 0.000 1.433 294 V CA -0.272 62.096 62.300 0.112 0.000 1.052 294 V CB -0.819 31.167 31.823 0.271 0.000 0.895 294 V HN 0.553 nan 8.190 nan 0.000 0.438 295 Y N 1.606 121.561 120.300 -0.574 0.000 2.350 295 Y HA 0.667 5.214 4.550 -0.004 0.000 0.338 295 Y C -0.657 174.811 175.900 -0.719 0.000 0.961 295 Y CA -1.293 56.237 58.100 -0.950 0.000 1.100 295 Y CB 1.610 38.953 38.460 -1.861 0.000 1.179 295 Y HN 0.176 nan 8.280 nan 0.000 0.454 296 D N 4.020 123.782 120.400 -1.063 0.000 2.380 296 D HA 0.070 4.707 4.640 -0.004 0.000 0.230 296 D C 1.006 176.770 176.300 -0.894 0.000 1.154 296 D CA 0.178 53.732 54.000 -0.743 0.000 0.859 296 D CB 1.356 41.865 40.800 -0.485 0.000 1.045 296 D HN 0.811 nan 8.370 nan 0.000 0.495 297 T N 1.508 115.757 114.554 -0.509 0.000 2.951 297 T HA -0.163 4.184 4.350 -0.004 0.000 0.268 297 T C 1.887 176.513 174.700 -0.123 0.000 1.073 297 T CA 0.402 62.387 62.100 -0.191 0.000 1.134 297 T CB -0.021 68.867 68.868 0.034 0.000 0.884 297 T HN 0.323 nan 8.240 nan 0.000 0.479 298 L N 1.117 122.246 121.223 -0.157 0.000 2.007 298 L HA 0.221 4.559 4.340 -0.004 0.000 0.205 298 L C 2.698 179.499 176.870 -0.115 0.000 1.073 298 L CA 1.540 56.319 54.840 -0.101 0.000 0.744 298 L CB -0.392 41.611 42.059 -0.093 0.000 0.898 298 L HN 0.018 nan 8.230 nan 0.000 0.435 299 R N 0.155 120.551 120.500 -0.173 0.000 2.276 299 R HA 0.024 4.361 4.340 -0.004 0.000 0.203 299 R C -0.101 176.096 176.300 -0.171 0.000 1.017 299 R CA 0.312 56.321 56.100 -0.152 0.000 1.010 299 R CB -0.107 30.098 30.300 -0.158 0.000 0.900 299 R HN 0.317 nan 8.270 nan 0.000 0.469 300 K N 1.024 121.260 120.400 -0.274 0.000 3.244 300 K HA -0.181 4.137 4.320 -0.004 0.000 0.270 300 K C -0.464 175.987 176.600 -0.248 0.000 1.016 300 K CA 1.139 57.288 56.287 -0.230 0.000 0.754 300 K CB -1.809 30.709 32.500 0.031 0.000 1.326 300 K HN 0.321 nan 8.250 nan 0.000 0.465 301 T N -1.490 112.712 114.554 -0.587 0.000 2.933 301 T HA 0.532 4.880 4.350 -0.004 0.000 0.305 301 T C -1.014 173.458 174.700 -0.379 0.000 1.092 301 T CA -0.795 61.146 62.100 -0.265 0.000 1.008 301 T CB 0.851 69.638 68.868 -0.134 0.000 1.102 301 T HN 0.309 nan 8.240 nan 0.000 0.469 302 W N 2.857 124.174 121.300 0.028 0.000 2.237 302 W HA 0.435 5.094 4.660 -0.003 0.000 0.335 302 W C 1.085 177.606 176.519 0.003 0.000 1.230 302 W CA -0.467 56.936 57.345 0.097 0.000 1.253 302 W CB 0.575 30.155 29.460 0.199 0.000 1.129 302 W HN 0.598 nan 8.180 nan 0.000 0.590 303 N N 3.166 122.020 118.700 0.257 0.000 2.406 303 N HA -0.060 4.677 4.740 -0.004 0.000 0.274 303 N C 0.942 176.566 175.510 0.190 0.000 1.249 303 N CA 0.351 53.495 53.050 0.157 0.000 0.951 303 N CB 0.607 39.159 38.487 0.108 0.000 1.241 303 N HN 0.396 nan 8.380 nan 0.000 0.485 304 K N 2.826 123.311 120.400 0.141 0.000 2.057 304 K HA -0.134 4.184 4.320 -0.004 0.000 0.207 304 K C 0.740 177.383 176.600 0.072 0.000 1.049 304 K CA 1.171 57.522 56.287 0.107 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 1.186 121.627 120.400 0.068 0.000 2.104 305 D HA -0.119 4.519 4.640 -0.004 0.000 0.194 305 D C 2.167 178.505 176.300 0.064 0.000 0.994 305 D CA 0.946 54.982 54.000 0.061 0.000 0.830 305 D CB -0.186 40.652 40.800 0.062 0.000 0.959 305 D HN 0.124 nan 8.370 nan 0.000 0.452 306 L N 0.104 121.372 121.223 0.074 0.000 2.109 306 L HA -0.097 4.241 4.340 -0.004 0.000 0.207 306 L C 2.386 179.274 176.870 0.030 0.000 1.086 306 L CA 0.201 55.075 54.840 0.057 0.000 0.760 306 L CB -0.187 41.905 42.059 0.056 0.000 0.910 306 L HN 0.039 nan 8.230 nan 0.000 0.437 307 L N 0.369 121.629 121.223 0.062 0.000 2.083 307 L HA -0.223 4.114 4.340 -0.004 0.000 0.209 307 L C 2.440 179.270 176.870 -0.066 0.000 1.083 307 L CA 1.838 56.667 54.840 -0.019 0.000 0.752 307 L CB -0.465 41.531 42.059 -0.105 0.000 0.899 307 L HN 0.219 nan 8.230 nan 0.000 0.433 308 E N 0.005 120.189 120.200 -0.028 0.000 2.077 308 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 308 E C 2.084 178.680 176.600 -0.006 0.000 0.989 308 E CA 1.600 57.985 56.400 -0.025 0.000 0.800 308 E CB -0.423 29.277 29.700 -0.001 0.000 0.746 308 E HN 0.530 nan 8.360 nan 0.000 0.452 309 A N 0.227 123.058 122.820 0.017 0.000 1.933 309 A HA -0.093 4.224 4.320 -0.004 0.000 0.218 309 A C 2.296 179.892 177.584 0.020 0.000 1.175 309 A CA 1.412 53.467 52.037 0.030 0.000 0.628 309 A CB -0.564 18.474 19.000 0.064 0.000 0.814 309 A HN 0.346 nan 8.150 nan 0.000 0.444 310 L N -0.831 120.408 121.223 0.027 0.000 2.068 310 L HA 0.062 4.399 4.340 -0.004 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 4.167 4.170 -0.004 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