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 3gbj_1_B DATA FIRST_RESID 5 DATA SEQUENCE KVKVAVRIRP MNRRETDLHT KCVVDVDANK VILNPVXXXX XXXXXXGQPK DATA SEQUENCE VFAYDHCFWS MDESVKEKYA GQDIVFKCLG ENILQNAFDG YNACIFAYGQ DATA SEQUENCE TGSGKSYTMM GTADQPGLIP RLCSGLFERT QKEENEEQSF KVEVSYMEIY DATA SEQUENCE NEKVRDLLDP KGSRQTLKVR EHSVLGPYVD GLSKLAVTSY KDIESLMSEG DATA SEQUENCE NKSRXXXXXX XXXXSSRSHA VFKITLTHTL YXXXXXXXGE KVGKLSLVDL DATA SEQUENCE AGSERXXXXX XXXXXXXXGS NINKSLTTLG LVISALAXXX XXXXXXKFVP DATA SEQUENCE YRDSVLTWLL KDSLGGNSKT AMVATVSPAA DNYDETLSTL RYADRAK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.622 176.600 0.036 0.000 0.988 5 K CA 0.000 56.295 56.287 0.014 0.000 0.838 5 K CB 0.000 32.501 32.500 0.001 0.000 1.064 6 V N 2.541 122.478 119.914 0.037 0.000 2.448 6 V HA 0.585 4.706 4.120 0.002 0.000 0.295 6 V C -0.519 175.611 176.094 0.060 0.000 1.025 6 V CA -0.899 61.435 62.300 0.056 0.000 0.859 6 V CB 1.619 33.469 31.823 0.045 0.000 0.988 6 V HN 0.395 nan 8.190 nan 0.000 0.431 7 K N 3.601 124.051 120.400 0.084 0.000 2.345 7 K HA 0.794 5.115 4.320 0.002 0.000 0.255 7 K C -1.756 174.913 176.600 0.115 0.000 0.934 7 K CA -0.470 55.874 56.287 0.095 0.000 0.801 7 K CB 2.158 34.726 32.500 0.113 0.000 1.137 7 K HN 0.487 nan 8.250 nan 0.000 0.424 8 V N 2.462 122.442 119.914 0.110 0.000 2.588 8 V HA 0.717 4.838 4.120 0.002 0.000 0.304 8 V C -0.754 175.385 176.094 0.075 0.000 1.042 8 V CA -0.802 61.560 62.300 0.104 0.000 0.877 8 V CB 1.497 33.394 31.823 0.124 0.000 0.996 8 V HN 0.934 nan 8.190 nan 0.000 0.425 9 A N 3.965 126.784 122.820 -0.001 0.000 2.454 9 A HA 0.949 5.270 4.320 0.002 0.000 0.302 9 A C -1.235 176.205 177.584 -0.240 0.000 1.079 9 A CA -0.631 51.332 52.037 -0.123 0.000 0.731 9 A CB 2.129 21.064 19.000 -0.108 0.000 1.299 9 A HN 0.633 nan 8.150 nan 0.000 0.413 10 V N 1.347 121.054 119.914 -0.344 0.000 2.555 10 V HA 0.626 4.747 4.120 0.002 0.000 0.302 10 V C 0.118 176.179 176.094 -0.055 0.000 1.038 10 V CA -0.607 61.522 62.300 -0.284 0.000 0.887 10 V CB 1.694 33.232 31.823 -0.475 0.000 0.991 10 V HN 0.914 nan 8.190 nan 0.000 0.434 11 R N 3.851 124.377 120.500 0.043 0.000 2.534 11 R HA 0.688 5.029 4.340 0.002 0.000 0.301 11 R C -1.501 174.816 176.300 0.028 0.000 0.961 11 R CA -0.643 55.532 56.100 0.125 0.000 0.871 11 R CB 1.404 31.821 30.300 0.194 0.000 1.170 11 R HN 0.692 nan 8.270 nan 0.000 0.446 12 I N 5.528 126.095 120.570 -0.005 0.000 2.330 12 I HA 0.327 4.498 4.170 0.002 0.000 0.289 12 I C 0.438 176.442 176.117 -0.188 0.000 1.001 12 I CA -0.716 60.529 61.300 -0.092 0.000 1.193 12 I CB 1.409 39.350 38.000 -0.100 0.000 1.345 12 I HN 0.580 nan 8.210 nan 0.000 0.461 13 R N 6.364 126.767 120.500 -0.161 0.000 2.583 13 R HA 0.629 4.970 4.340 0.002 0.000 0.268 13 R C -2.720 173.443 176.300 -0.228 0.000 1.101 13 R CA -1.605 54.376 56.100 -0.198 0.000 1.180 13 R CB -0.397 29.802 30.300 -0.167 0.000 1.128 13 R HN 0.165 nan 8.270 nan 0.000 0.568 14 P HA 0.017 nan 4.420 nan 0.000 0.272 14 P C -0.357 176.862 177.300 -0.135 0.000 1.230 14 P CA -0.221 62.766 63.100 -0.188 0.000 0.788 14 P CB 0.458 32.066 31.700 -0.154 0.000 0.949 15 M N 2.112 121.652 119.600 -0.100 0.000 2.251 15 M HA 0.008 4.489 4.480 0.002 0.000 0.343 15 M C 0.920 177.177 176.300 -0.072 0.000 1.245 15 M CA 0.563 55.823 55.300 -0.066 0.000 1.061 15 M CB -0.806 31.770 32.600 -0.039 0.000 1.723 15 M HN 0.444 nan 8.290 nan 0.000 0.449 16 N N 2.530 121.191 118.700 -0.064 0.000 2.366 16 N HA 0.155 4.896 4.740 0.002 0.000 0.277 16 N C 0.586 176.062 175.510 -0.056 0.000 1.275 16 N CA -0.442 52.570 53.050 -0.063 0.000 0.964 16 N CB 0.329 38.781 38.487 -0.058 0.000 1.167 16 N HN 0.457 nan 8.380 nan 0.000 0.568 17 R N -0.498 119.971 120.500 -0.053 0.000 2.073 17 R HA -0.092 4.249 4.340 0.002 0.000 0.234 17 R C 2.323 178.588 176.300 -0.057 0.000 1.134 17 R CA 1.781 57.850 56.100 -0.052 0.000 0.952 17 R CB -0.907 29.366 30.300 -0.044 0.000 0.850 17 R HN 0.510 nan 8.270 nan 0.000 0.433 18 R N 0.525 120.995 120.500 -0.049 0.000 2.073 18 R HA -0.059 4.282 4.340 0.002 0.000 0.234 18 R C 2.195 178.462 176.300 -0.055 0.000 1.134 18 R CA 2.085 58.157 56.100 -0.048 0.000 0.952 18 R CB -0.773 29.507 30.300 -0.034 0.000 0.850 18 R HN 0.708 nan 8.270 nan 0.000 0.433 19 E N -0.825 119.348 120.200 -0.045 0.000 2.085 19 E HA -0.145 4.206 4.350 0.002 0.000 0.194 19 E C 2.187 178.750 176.600 -0.062 0.000 0.994 19 E CA 2.006 58.383 56.400 -0.037 0.000 0.801 19 E CB -0.281 29.404 29.700 -0.024 0.000 0.743 19 E HN 0.506 nan 8.360 nan 0.000 0.453 20 T N 1.129 115.637 114.554 -0.078 0.000 2.674 20 T HA -0.150 4.201 4.350 0.002 0.000 0.265 20 T C 1.294 175.855 174.700 -0.232 0.000 1.039 20 T CA 1.490 63.525 62.100 -0.108 0.000 1.150 20 T CB -0.360 68.460 68.868 -0.079 0.000 0.864 20 T HN 0.102 nan 8.240 nan 0.000 0.427 21 D N 1.331 121.612 120.400 -0.199 0.000 2.123 21 D HA -0.037 4.604 4.640 0.002 0.000 0.196 21 D C 1.879 177.961 176.300 -0.362 0.000 0.992 21 D CA 0.905 54.755 54.000 -0.250 0.000 0.833 21 D CB -0.347 40.377 40.800 -0.127 0.000 0.954 21 D HN 0.334 nan 8.370 nan 0.000 0.455 22 L N -0.339 120.756 121.223 -0.214 0.000 2.599 22 L HA 0.054 4.395 4.340 0.002 0.000 0.230 22 L C 0.084 176.942 176.870 -0.021 0.000 1.141 22 L CA 0.123 54.904 54.840 -0.098 0.000 0.877 22 L CB -0.401 41.643 42.059 -0.025 0.000 1.009 22 L HN 0.183 nan 8.230 nan 0.000 0.447 23 H N -1.287 117.790 119.070 0.011 0.000 2.899 23 H HA -0.137 4.420 4.556 0.002 0.000 0.282 23 H C 0.406 175.745 175.328 0.019 0.000 1.198 23 H CA 0.794 56.851 56.048 0.015 0.000 1.140 23 H CB -2.259 27.512 29.762 0.015 0.000 1.317 23 H HN 0.266 nan 8.280 nan 0.000 0.375 24 T N 1.510 116.108 114.554 0.075 0.000 2.891 24 T HA 0.059 4.410 4.350 0.002 0.000 0.296 24 T C 0.771 175.516 174.700 0.075 0.000 1.025 24 T CA 0.804 62.942 62.100 0.063 0.000 1.149 24 T CB 1.198 70.086 68.868 0.034 0.000 1.007 24 T HN 0.370 nan 8.240 nan 0.000 0.528 25 K N 2.903 123.348 120.400 0.075 0.000 2.401 25 K HA 0.075 4.396 4.320 0.002 0.000 0.278 25 K C 0.372 177.022 176.600 0.083 0.000 1.018 25 K CA -0.761 55.573 56.287 0.079 0.000 0.981 25 K CB -0.040 32.501 32.500 0.068 0.000 0.933 25 K HN 0.851 nan 8.250 nan 0.000 0.477 26 C N 5.233 124.587 119.300 0.091 0.000 2.576 26 C HA 0.442 4.903 4.460 0.002 0.000 0.401 26 C C 1.536 176.596 174.990 0.117 0.000 1.314 26 C CA 0.031 59.110 59.018 0.101 0.000 1.855 26 C CB -1.112 26.698 27.740 0.116 0.000 2.537 26 C HN 0.831 nan 8.230 nan 0.000 0.578 27 V N 4.554 124.547 119.914 0.131 0.000 3.477 27 V HA 0.319 4.440 4.120 0.002 0.000 0.297 27 V C 0.162 176.353 176.094 0.162 0.000 1.433 27 V CA 0.112 62.509 62.300 0.161 0.000 1.052 27 V CB -0.445 31.515 31.823 0.228 0.000 0.895 27 V HN 0.581 nan 8.190 nan 0.000 0.438 28 V N 2.327 122.331 119.914 0.149 0.000 2.334 28 V HA 0.580 4.701 4.120 0.002 0.000 0.281 28 V C -0.886 175.335 176.094 0.212 0.000 1.016 28 V CA -0.223 62.173 62.300 0.160 0.000 0.832 28 V CB 1.208 33.104 31.823 0.121 0.000 0.999 28 V HN 0.342 nan 8.190 nan 0.000 0.439 29 D N 2.886 123.406 120.400 0.199 0.000 2.272 29 D HA 0.701 5.342 4.640 0.002 0.000 0.247 29 D C -0.659 175.757 176.300 0.193 0.000 0.990 29 D CA -0.242 53.876 54.000 0.196 0.000 0.931 29 D CB 2.612 43.489 40.800 0.130 0.000 1.195 29 D HN 0.260 nan 8.370 nan 0.000 0.477 30 V N 1.088 121.089 119.914 0.145 0.000 2.656 30 V HA 0.369 4.490 4.120 0.002 0.000 0.307 30 V C -1.004 175.105 176.094 0.026 0.000 1.051 30 V CA -0.665 61.705 62.300 0.117 0.000 0.893 30 V CB 2.181 34.105 31.823 0.168 0.000 0.999 30 V HN 0.473 nan 8.190 nan 0.000 0.426 31 D N 3.474 123.898 120.400 0.040 0.000 2.402 31 D HA 0.698 5.340 4.640 0.002 0.000 0.252 31 D C 0.257 176.566 176.300 0.015 0.000 1.294 31 D CA 0.792 54.798 54.000 0.009 0.000 0.948 31 D CB 1.439 42.246 40.800 0.011 0.000 1.202 31 D HN 0.977 nan 8.370 nan 0.000 0.561 32 A N 4.150 126.974 122.820 0.007 0.000 5.277 32 A HA -0.305 4.016 4.320 0.002 0.000 0.304 32 A C 0.943 178.543 177.584 0.028 0.000 1.976 32 A CA 1.299 53.343 52.037 0.012 0.000 0.715 32 A CB -1.444 17.556 19.000 -0.001 0.000 1.275 32 A HN 0.786 nan 8.150 nan 0.000 0.367 33 N N 1.126 119.834 118.700 0.013 0.000 2.313 33 N HA 0.170 4.911 4.740 0.002 0.000 0.207 33 N C -0.120 175.426 175.510 0.059 0.000 1.141 33 N CA 0.647 53.709 53.050 0.020 0.000 0.830 33 N CB 0.092 38.558 38.487 -0.035 0.000 1.008 33 N HN 0.686 nan 8.380 nan 0.000 0.481 34 K N 0.415 120.852 120.400 0.062 0.000 2.206 34 K HA 0.444 4.765 4.320 0.002 0.000 0.264 34 K C -0.944 175.747 176.600 0.152 0.000 0.967 34 K CA -0.721 55.612 56.287 0.077 0.000 0.844 34 K CB 2.775 35.291 32.500 0.028 0.000 1.099 34 K HN -0.165 nan 8.250 nan 0.000 0.441 35 V N 4.795 124.853 119.914 0.240 0.000 2.398 35 V HA 0.321 4.442 4.120 0.002 0.000 0.286 35 V C -0.483 175.780 176.094 0.282 0.000 1.026 35 V CA -0.862 61.606 62.300 0.279 0.000 0.868 35 V CB 1.075 33.115 31.823 0.363 0.000 0.982 35 V HN 0.554 nan 8.190 nan 0.000 0.443 36 I N 5.949 126.649 120.570 0.215 0.000 2.339 36 I HA 0.388 4.559 4.170 0.002 0.000 0.290 36 I C -0.394 175.849 176.117 0.209 0.000 0.994 36 I CA -0.309 61.107 61.300 0.194 0.000 1.191 36 I CB 1.502 39.579 38.000 0.127 0.000 1.343 36 I HN 0.436 nan 8.210 nan 0.000 0.458 37 L N 8.119 129.492 121.223 0.250 0.000 2.264 37 L HA 0.509 4.850 4.340 0.002 0.000 0.287 37 L C -0.275 176.749 176.870 0.257 0.000 1.039 37 L CA 0.051 55.031 54.840 0.233 0.000 0.829 37 L CB -0.078 42.109 42.059 0.215 0.000 1.211 37 L HN 0.477 nan 8.230 nan 0.000 0.427 38 N N 5.748 124.589 118.700 0.234 0.000 2.513 38 N HA 0.381 5.122 4.740 0.002 0.000 0.274 38 N C -2.464 173.194 175.510 0.247 0.000 1.189 38 N CA -1.268 51.903 53.050 0.201 0.000 0.975 38 N CB 0.655 39.225 38.487 0.139 0.000 1.157 38 N HN 0.395 nan 8.380 nan 0.000 0.465 39 P HA 0.144 nan 4.420 nan 0.000 0.272 39 P C -0.153 177.084 177.300 -0.105 0.000 1.230 39 P CA -0.162 62.915 63.100 -0.039 0.000 0.788 39 P CB 0.417 32.094 31.700 -0.037 0.000 0.949 52 Q N 0.001 119.825 119.800 0.039 0.000 2.423 52 Q HA 0.513 4.854 4.340 0.002 0.000 0.278 52 Q C -2.659 173.390 176.000 0.081 0.000 1.097 52 Q CA -1.691 54.139 55.803 0.046 0.000 0.809 52 Q CB 2.468 31.225 28.738 0.031 0.000 1.391 52 Q HN 0.362 nan 8.270 nan 0.000 0.428 53 P HA 0.114 nan 4.420 nan 0.000 0.268 53 P C -0.795 176.548 177.300 0.070 0.000 1.204 53 P CA 0.204 63.361 63.100 0.094 0.000 0.768 53 P CB 0.560 32.300 31.700 0.067 0.000 0.842 54 K N 1.317 121.780 120.400 0.105 0.000 2.203 54 K HA 0.602 4.923 4.320 0.002 0.000 0.251 54 K C -0.935 175.644 176.600 -0.035 0.000 0.944 54 K CA -0.954 55.331 56.287 -0.003 0.000 0.829 54 K CB 1.720 34.265 32.500 0.074 0.000 1.125 54 K HN 0.101 nan 8.250 nan 0.000 0.430 55 V N 3.264 123.018 119.914 -0.266 0.000 2.555 55 V HA 0.528 4.649 4.120 0.002 0.000 0.302 55 V C -1.012 174.789 176.094 -0.489 0.000 1.038 55 V CA -0.847 61.342 62.300 -0.185 0.000 0.887 55 V CB 0.844 32.593 31.823 -0.124 0.000 0.991 55 V HN 0.566 nan 8.190 nan 0.000 0.434 56 F N 1.900 121.812 119.950 -0.065 0.000 2.551 56 F HA 0.842 5.370 4.527 0.002 0.000 0.316 56 F C 0.302 175.869 175.800 -0.388 0.000 1.089 56 F CA -0.697 57.166 58.000 -0.229 0.000 0.915 56 F CB 2.161 41.079 39.000 -0.136 0.000 1.186 56 F HN 0.588 nan 8.300 nan 0.000 0.456 57 A N 2.366 124.920 122.820 -0.443 0.000 2.350 57 A HA 0.881 5.202 4.320 0.002 0.000 0.324 57 A C -1.866 175.290 177.584 -0.713 0.000 1.118 57 A CA -0.493 51.299 52.037 -0.408 0.000 0.783 57 A CB 0.801 19.674 19.000 -0.210 0.000 1.236 57 A HN 0.715 nan 8.150 nan 0.000 0.457 58 Y N -0.462 119.834 120.300 -0.007 0.000 2.705 58 Y HA 0.357 4.908 4.550 0.002 0.000 0.332 58 Y C 0.779 176.616 175.900 -0.104 0.000 1.157 58 Y CA -0.880 57.196 58.100 -0.039 0.000 1.091 58 Y CB 1.132 39.570 38.460 -0.035 0.000 1.301 58 Y HN 0.656 nan 8.280 nan 0.000 0.488 59 D N -0.648 119.783 120.400 0.051 0.000 2.183 59 D HA -0.069 4.572 4.640 0.002 0.000 0.203 59 D C -0.094 175.923 176.300 -0.473 0.000 0.969 59 D CA 1.699 55.596 54.000 -0.172 0.000 0.842 59 D CB 0.215 40.956 40.800 -0.099 0.000 0.957 59 D HN 0.396 nan 8.370 nan 0.000 0.484 60 H N -1.450 117.552 119.070 -0.114 0.000 3.012 60 H HA 0.276 4.833 4.556 0.001 0.000 0.367 60 H C -1.036 174.057 175.328 -0.391 0.000 1.211 60 H CA -0.690 55.164 56.048 -0.324 0.000 1.139 60 H CB 2.030 31.395 29.762 -0.662 0.000 1.838 60 H HN -0.054 nan 8.280 nan 0.000 0.550 61 C N 3.998 123.173 119.300 -0.208 0.000 2.322 61 C HA 0.510 4.971 4.460 0.002 0.000 0.324 61 C C -0.940 173.977 174.990 -0.121 0.000 1.249 61 C CA -0.643 58.289 59.018 -0.144 0.000 1.453 61 C CB -1.674 26.107 27.740 0.068 0.000 2.145 61 C HN 0.513 nan 8.230 nan 0.000 0.466 62 F N 5.190 125.210 119.950 0.115 0.000 2.335 62 F HA 0.308 4.836 4.527 0.001 0.000 0.365 62 F C 0.064 175.923 175.800 0.099 0.000 1.122 62 F CA -0.776 57.270 58.000 0.078 0.000 1.151 62 F CB 0.257 39.260 39.000 0.005 0.000 1.282 62 F HN 0.728 nan 8.300 nan 0.000 0.513 63 W N 3.829 125.202 121.300 0.121 0.000 2.387 63 W HA 0.401 5.062 4.660 0.002 0.000 0.310 63 W C 0.007 176.505 176.519 -0.035 0.000 1.181 63 W CA -0.071 57.309 57.345 0.060 0.000 1.333 63 W CB 0.939 30.445 29.460 0.077 0.000 1.286 63 W HN 0.375 nan 8.180 nan 0.000 0.455 64 S N 6.423 121.908 115.700 -0.358 0.000 2.661 64 S HA 0.092 4.564 4.470 0.002 0.000 0.245 64 S C 1.158 175.542 174.600 -0.361 0.000 1.117 64 S CA -0.454 57.478 58.200 -0.446 0.000 1.091 64 S CB -0.059 62.937 63.200 -0.339 0.000 0.887 64 S HN 0.639 nan 8.310 nan 0.000 0.491 65 M N 1.011 120.073 119.600 -0.896 0.000 2.334 65 M HA 0.148 4.629 4.480 0.002 0.000 0.266 65 M C 0.129 176.242 176.300 -0.311 0.000 1.082 65 M CA 1.006 55.865 55.300 -0.735 0.000 1.141 65 M CB 0.179 32.111 32.600 -1.113 0.000 1.380 65 M HN 0.126 nan 8.290 nan 0.000 0.440 66 D N 0.084 120.416 120.400 -0.113 0.000 2.470 66 D HA 0.228 4.869 4.640 0.002 0.000 0.233 66 D C 0.418 176.716 176.300 -0.003 0.000 1.372 66 D CA 0.328 54.360 54.000 0.053 0.000 0.994 66 D CB 1.053 41.974 40.800 0.201 0.000 1.377 66 D HN 0.141 nan 8.370 nan 0.000 0.586 67 E N 1.469 121.354 120.200 -0.525 0.000 2.209 67 E HA -0.195 4.156 4.350 0.002 0.000 0.196 67 E C 1.646 178.046 176.600 -0.334 0.000 0.993 67 E CA 1.809 57.603 56.400 -1.011 0.000 0.819 67 E CB -0.507 28.715 29.700 -0.796 0.000 0.745 67 E HN 0.474 nan 8.360 nan 0.000 0.477 68 S N -0.381 115.246 115.700 -0.121 0.000 2.481 68 S HA 0.043 4.514 4.470 0.002 0.000 0.231 68 S C 1.209 175.839 174.600 0.049 0.000 0.996 68 S CA 0.737 58.922 58.200 -0.025 0.000 0.942 68 S CB -0.151 63.048 63.200 -0.002 0.000 0.768 68 S HN 0.358 nan 8.310 nan 0.000 0.520 69 V N 2.623 122.618 119.914 0.136 0.000 2.153 69 V HA 0.409 4.530 4.120 0.002 0.000 0.250 69 V C 1.878 178.072 176.094 0.167 0.000 1.334 69 V CA 0.270 62.666 62.300 0.159 0.000 1.249 69 V CB -0.872 31.082 31.823 0.219 0.000 1.371 69 V HN 0.648 nan 8.190 nan 0.000 0.498 70 K N 2.529 122.993 120.400 0.107 0.000 2.074 70 K HA -0.216 4.105 4.320 0.002 0.000 0.209 70 K C 2.114 178.786 176.600 0.121 0.000 1.048 70 K CA 1.953 58.309 56.287 0.115 0.000 0.926 70 K CB -0.968 31.573 32.500 0.070 0.000 0.713 70 K HN 0.822 nan 8.250 nan 0.000 0.444 71 E N 0.563 120.807 120.200 0.072 0.000 2.409 71 E HA -0.074 4.277 4.350 0.002 0.000 0.198 71 E C 1.898 178.533 176.600 0.058 0.000 1.024 71 E CA 1.602 58.033 56.400 0.050 0.000 0.861 71 E CB -0.291 29.415 29.700 0.010 0.000 0.788 71 E HN 0.720 nan 8.360 nan 0.000 0.521 72 K N -2.233 118.223 120.400 0.093 0.000 2.504 72 K HA 0.138 4.459 4.320 0.002 0.000 0.203 72 K C -0.073 176.729 176.600 0.337 0.000 1.350 72 K CA -0.407 55.922 56.287 0.070 0.000 0.953 72 K CB 0.547 32.896 32.500 -0.251 0.000 1.243 72 K HN 0.358 nan 8.250 nan 0.000 0.534 73 Y N 1.847 122.341 120.300 0.322 0.000 2.569 73 Y HA 0.219 4.770 4.550 0.002 0.000 0.332 73 Y C -0.617 175.437 175.900 0.257 0.000 1.120 73 Y CA -0.483 57.853 58.100 0.393 0.000 1.416 73 Y CB 0.680 39.309 38.460 0.283 0.000 1.210 73 Y HN 0.077 nan 8.280 nan 0.000 0.528 74 A N 6.142 128.784 122.820 -0.296 0.000 2.253 74 A HA 0.605 4.926 4.320 0.002 0.000 0.316 74 A C 0.428 177.655 177.584 -0.595 0.000 1.327 74 A CA 0.043 51.928 52.037 -0.254 0.000 0.917 74 A CB -0.190 18.817 19.000 0.011 0.000 1.162 74 A HN 0.999 nan 8.150 nan 0.000 0.535 75 G N 0.169 108.800 108.800 -0.281 0.000 2.543 75 G HA2 0.371 4.332 3.960 0.002 0.000 0.290 75 G HA3 0.371 4.332 3.960 0.002 0.000 0.290 75 G C 0.560 175.391 174.900 -0.115 0.000 1.310 75 G CA -0.277 44.775 45.100 -0.079 0.000 1.025 75 G HN 0.620 nan 8.290 nan 0.000 0.502 76 Q N 0.049 119.821 119.800 -0.047 0.000 2.135 76 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 76 Q C 2.166 178.111 176.000 -0.092 0.000 0.981 76 Q CA 1.848 57.584 55.803 -0.111 0.000 0.856 76 Q CB -0.260 28.398 28.738 -0.133 0.000 0.902 76 Q HN 0.820 nan 8.270 nan 0.000 0.425 77 D N 0.449 120.824 120.400 -0.043 0.000 2.117 77 D HA -0.155 4.486 4.640 0.002 0.000 0.198 77 D C 1.809 178.105 176.300 -0.007 0.000 0.982 77 D CA 0.716 54.718 54.000 0.004 0.000 0.828 77 D CB -0.339 40.471 40.800 0.017 0.000 0.967 77 D HN 0.141 nan 8.370 nan 0.000 0.464 78 I N 1.021 121.545 120.570 -0.077 0.000 2.226 78 I HA -0.180 3.991 4.170 0.002 0.000 0.245 78 I C 2.713 178.636 176.117 -0.323 0.000 1.100 78 I CA 0.478 61.700 61.300 -0.130 0.000 1.374 78 I CB -0.917 37.019 38.000 -0.106 0.000 1.057 78 I HN -0.019 nan 8.210 nan 0.000 0.413 79 V N 0.770 120.365 119.914 -0.532 0.000 2.295 79 V HA -0.305 3.816 4.120 0.002 0.000 0.246 79 V C 2.396 178.307 176.094 -0.304 0.000 1.049 79 V CA 1.904 63.729 62.300 -0.791 0.000 1.024 79 V CB -0.839 30.597 31.823 -0.645 0.000 0.648 79 V HN 0.291 nan 8.190 nan 0.000 0.447 80 F N 1.557 121.353 119.950 -0.256 0.000 2.146 80 F HA -0.172 4.357 4.527 0.002 0.000 0.298 80 F C 2.520 178.256 175.800 -0.108 0.000 1.096 80 F CA 2.063 59.972 58.000 -0.151 0.000 1.275 80 F CB -0.473 38.451 39.000 -0.127 0.000 1.008 80 F HN -0.072 nan 8.300 nan 0.000 0.480 81 K N -0.487 119.809 120.400 -0.172 0.000 2.032 81 K HA -0.210 4.111 4.320 0.002 0.000 0.209 81 K C 2.178 178.638 176.600 -0.234 0.000 1.048 81 K CA 1.619 57.778 56.287 -0.214 0.000 0.927 81 K CB -1.612 30.849 32.500 -0.065 0.000 0.712 81 K HN 0.604 nan 8.250 nan 0.000 0.441 82 C N -0.378 118.808 119.300 -0.190 0.000 2.485 82 C HA 0.275 4.736 4.460 0.002 0.000 0.277 82 C C 2.318 177.233 174.990 -0.125 0.000 1.376 82 C CA 0.350 59.253 59.018 -0.192 0.000 1.759 82 C CB -0.816 26.709 27.740 -0.358 0.000 1.970 82 C HN 0.428 nan 8.230 nan 0.000 0.509 83 L N -0.719 120.433 121.223 -0.119 0.000 2.694 83 L HA 0.250 4.591 4.340 0.002 0.000 0.228 83 L C 2.635 179.421 176.870 -0.141 0.000 1.048 83 L CA 1.050 55.864 54.840 -0.044 0.000 0.887 83 L CB -0.962 41.138 42.059 0.068 0.000 1.265 83 L HN 0.343 nan 8.230 nan 0.000 0.492 84 G N 0.270 108.875 108.800 -0.325 0.000 2.394 84 G HA2 -0.220 3.741 3.960 0.002 0.000 0.214 84 G HA3 -0.220 3.741 3.960 0.002 0.000 0.214 84 G C 1.528 176.077 174.900 -0.586 0.000 1.176 84 G CA 1.123 45.964 45.100 -0.432 0.000 0.786 84 G HN 0.371 nan 8.290 nan 0.000 0.533 85 E N 1.199 120.857 120.200 -0.903 0.000 2.085 85 E HA -0.216 4.135 4.350 0.002 0.000 0.194 85 E C 2.160 178.641 176.600 -0.198 0.000 0.994 85 E CA 1.605 57.691 56.400 -0.524 0.000 0.801 85 E CB -0.969 28.472 29.700 -0.432 0.000 0.743 85 E HN 0.619 nan 8.360 nan 0.000 0.453 86 N N -0.182 118.425 118.700 -0.155 0.000 2.142 86 N HA -0.117 4.624 4.740 0.002 0.000 0.186 86 N C 1.926 177.435 175.510 -0.002 0.000 1.023 86 N CA 1.457 54.478 53.050 -0.048 0.000 0.852 86 N CB -0.111 38.364 38.487 -0.020 0.000 0.998 86 N HN 0.350 nan 8.380 nan 0.000 0.424 87 I N 1.481 122.042 120.570 -0.015 0.000 2.286 87 I HA -0.220 3.951 4.170 0.002 0.000 0.248 87 I C 2.437 178.591 176.117 0.063 0.000 1.115 87 I CA 0.632 61.949 61.300 0.027 0.000 1.392 87 I CB -1.039 36.971 38.000 0.017 0.000 1.065 87 I HN 0.251 nan 8.210 nan 0.000 0.418 88 L N 0.979 122.243 121.223 0.068 0.000 2.056 88 L HA -0.220 4.122 4.340 0.002 0.000 0.207 88 L C 2.530 179.541 176.870 0.236 0.000 1.078 88 L CA 1.816 56.747 54.840 0.152 0.000 0.749 88 L CB -0.887 41.283 42.059 0.185 0.000 0.901 88 L HN 0.182 nan 8.230 nan 0.000 0.433 89 Q N 0.117 120.007 119.800 0.149 0.000 2.061 89 Q HA -0.285 4.056 4.340 0.002 0.000 0.204 89 Q C 2.123 178.243 176.000 0.200 0.000 0.984 89 Q CA 2.281 58.179 55.803 0.158 0.000 0.846 89 Q CB -0.615 28.160 28.738 0.063 0.000 0.902 89 Q HN 0.651 nan 8.270 nan 0.000 0.421 90 N N -0.563 118.231 118.700 0.156 0.000 2.094 90 N HA -0.203 4.539 4.740 0.002 0.000 0.191 90 N C 1.434 177.041 175.510 0.162 0.000 1.023 90 N CA 1.969 55.126 53.050 0.179 0.000 0.857 90 N CB -0.504 38.074 38.487 0.150 0.000 1.013 90 N HN 0.399 nan 8.380 nan 0.000 0.426 91 A N -0.698 122.192 122.820 0.117 0.000 1.902 91 A HA -0.046 4.275 4.320 0.002 0.000 0.217 91 A C 1.991 179.551 177.584 -0.040 0.000 1.181 91 A CA 1.060 53.103 52.037 0.011 0.000 0.623 91 A CB -1.029 17.933 19.000 -0.063 0.000 0.818 91 A HN 0.394 nan 8.150 nan 0.000 0.443 92 F N 0.504 120.465 119.950 0.018 0.000 2.293 92 F HA -0.122 4.406 4.527 0.002 0.000 0.300 92 F C 1.647 177.470 175.800 0.038 0.000 1.086 92 F CA 1.409 59.434 58.000 0.040 0.000 1.375 92 F CB -0.055 38.956 39.000 0.019 0.000 1.045 92 F HN 0.199 nan 8.300 nan 0.000 0.516 93 D N -0.453 120.045 120.400 0.163 0.000 2.348 93 D HA 0.052 4.693 4.640 0.002 0.000 0.216 93 D C 1.975 178.104 176.300 -0.285 0.000 0.970 93 D CA 1.214 55.224 54.000 0.016 0.000 0.889 93 D CB -0.222 40.648 40.800 0.116 0.000 0.912 93 D HN 0.324 nan 8.370 nan 0.000 0.524 94 G N -0.087 108.580 108.800 -0.222 0.000 2.132 94 G HA2 -0.264 3.697 3.960 0.002 0.000 0.228 94 G HA3 -0.264 3.697 3.960 0.002 0.000 0.228 94 G C -0.215 174.425 174.900 -0.434 0.000 1.000 94 G CA -0.141 44.768 45.100 -0.318 0.000 0.693 94 G HN 0.221 nan 8.290 nan 0.000 0.515 95 Y N -0.164 120.152 120.300 0.026 0.000 2.650 95 Y HA 0.702 5.252 4.550 0.001 0.000 0.331 95 Y C 0.559 176.463 175.900 0.007 0.000 1.082 95 Y CA -1.756 56.355 58.100 0.018 0.000 1.171 95 Y CB 0.895 39.371 38.460 0.028 0.000 1.326 95 Y HN 0.074 nan 8.280 nan 0.000 0.513 96 N N 0.251 119.073 118.700 0.202 0.000 2.466 96 N HA 0.770 5.511 4.740 0.002 0.000 0.294 96 N C -1.159 174.400 175.510 0.082 0.000 1.129 96 N CA -0.519 52.588 53.050 0.096 0.000 0.931 96 N CB 1.869 40.395 38.487 0.065 0.000 1.193 96 N HN 0.741 nan 8.380 nan 0.000 0.500 97 A N 0.095 122.943 122.820 0.046 0.000 2.609 97 A HA 0.758 5.079 4.320 0.002 0.000 0.291 97 A C -1.371 176.201 177.584 -0.020 0.000 1.096 97 A CA -0.509 51.547 52.037 0.032 0.000 0.684 97 A CB 0.886 19.911 19.000 0.041 0.000 1.282 97 A HN 0.656 nan 8.150 nan 0.000 0.412 98 C N 0.568 119.833 119.300 -0.057 0.000 2.698 98 C HA 0.727 5.188 4.460 0.002 0.000 0.309 98 C C -0.556 174.278 174.990 -0.259 0.000 1.186 98 C CA -0.420 58.452 59.018 -0.242 0.000 1.474 98 C CB 0.751 28.261 27.740 -0.383 0.000 2.020 98 C HN 0.660 nan 8.230 nan 0.000 0.474 99 I N 2.183 122.554 120.570 -0.331 0.000 2.406 99 I HA 0.497 4.668 4.170 0.002 0.000 0.290 99 I C -0.986 174.931 176.117 -0.334 0.000 0.999 99 I CA -0.177 61.004 61.300 -0.198 0.000 1.124 99 I CB 1.162 39.132 38.000 -0.050 0.000 1.289 99 I HN 0.469 nan 8.210 nan 0.000 0.441 100 F N 4.088 124.101 119.950 0.106 0.000 2.458 100 F HA 0.663 5.191 4.527 0.002 0.000 0.336 100 F C 0.406 176.284 175.800 0.131 0.000 1.114 100 F CA -0.744 57.329 58.000 0.121 0.000 0.987 100 F CB 1.919 41.004 39.000 0.142 0.000 1.130 100 F HN 0.423 nan 8.300 nan 0.000 0.458 101 A N 3.781 126.782 122.820 0.302 0.000 2.249 101 A HA 0.577 4.898 4.320 0.002 0.000 0.314 101 A C -1.839 175.888 177.584 0.239 0.000 1.290 101 A CA -0.474 51.699 52.037 0.227 0.000 0.893 101 A CB 0.187 19.273 19.000 0.145 0.000 1.165 101 A HN 0.715 nan 8.150 nan 0.000 0.530 102 Y N 1.980 122.328 120.300 0.080 0.000 2.446 102 Y HA 0.667 5.218 4.550 0.002 0.000 0.345 102 Y C 0.298 176.165 175.900 -0.056 0.000 0.984 102 Y CA 0.266 58.359 58.100 -0.010 0.000 1.058 102 Y CB 1.934 40.360 38.460 -0.057 0.000 1.220 102 Y HN 1.369 nan 8.280 nan 0.000 0.455 103 G N 4.004 112.483 108.800 -0.536 0.000 2.368 103 G HA2 0.077 4.038 3.960 0.002 0.000 0.302 103 G HA3 0.077 4.038 3.960 0.002 0.000 0.302 103 G C -1.855 172.866 174.900 -0.299 0.000 1.329 103 G CA -0.994 43.937 45.100 -0.283 0.000 0.935 103 G HN 0.826 nan 8.290 nan 0.000 0.590 104 Q N 0.063 119.761 119.800 -0.171 0.000 2.361 104 Q HA 0.406 4.747 4.340 0.002 0.000 0.276 104 Q C 0.339 176.275 176.000 -0.107 0.000 1.022 104 Q CA 0.315 56.037 55.803 -0.135 0.000 0.898 104 Q CB 0.282 28.971 28.738 -0.083 0.000 1.246 104 Q HN 0.546 nan 8.270 nan 0.000 0.410 105 T N 3.142 117.638 114.554 -0.097 0.000 2.849 105 T HA 0.184 4.535 4.350 0.002 0.000 0.289 105 T C 0.966 175.632 174.700 -0.056 0.000 1.010 105 T CA 1.197 63.254 62.100 -0.072 0.000 1.161 105 T CB -0.041 68.788 68.868 -0.065 0.000 0.989 105 T HN 0.971 nan 8.240 nan 0.000 0.523 106 G N 2.413 111.185 108.800 -0.047 0.000 2.175 106 G HA2 -0.332 3.630 3.960 0.002 0.000 0.244 106 G HA3 -0.332 3.630 3.960 0.002 0.000 0.244 106 G C 1.156 176.027 174.900 -0.048 0.000 0.982 106 G CA 0.698 45.772 45.100 -0.043 0.000 0.641 106 G HN 0.999 nan 8.290 nan 0.000 0.527 107 S N -0.533 115.139 115.700 -0.047 0.000 2.496 107 S HA 0.445 4.916 4.470 0.002 0.000 0.224 107 S C 1.926 176.504 174.600 -0.037 0.000 0.996 107 S CA 1.411 59.582 58.200 -0.047 0.000 0.927 107 S CB 0.450 63.623 63.200 -0.045 0.000 0.774 107 S HN 2.331 nan 8.310 nan 0.000 0.524 108 G N 1.033 109.826 108.800 -0.012 0.000 2.148 108 G HA2 -0.146 3.815 3.960 0.002 0.000 0.120 108 G HA3 -0.146 3.815 3.960 0.002 0.000 0.120 108 G C 0.554 175.507 174.900 0.090 0.000 1.034 108 G CA 0.066 45.187 45.100 0.036 0.000 0.710 108 G HN 0.399 nan 8.290 nan 0.000 0.495 109 K N 0.499 120.932 120.400 0.055 0.000 2.009 109 K HA -0.060 4.261 4.320 0.002 0.000 0.210 109 K C 2.582 179.227 176.600 0.075 0.000 1.049 109 K CA 1.845 58.171 56.287 0.065 0.000 0.929 109 K CB -0.236 32.288 32.500 0.039 0.000 0.714 109 K HN 0.275 nan 8.250 nan 0.000 0.440 110 S N 0.239 115.982 115.700 0.072 0.000 2.368 110 S HA -0.146 4.326 4.470 0.002 0.000 0.224 110 S C 1.746 176.383 174.600 0.061 0.000 1.029 110 S CA 0.874 59.111 58.200 0.060 0.000 0.988 110 S CB -0.363 62.869 63.200 0.053 0.000 0.838 110 S HN 0.314 nan 8.310 nan 0.000 0.462 111 Y N 2.630 122.920 120.300 -0.016 0.000 2.193 111 Y HA -0.233 4.318 4.550 0.002 0.000 0.285 111 Y C 2.474 178.355 175.900 -0.032 0.000 1.166 111 Y CA 1.881 59.967 58.100 -0.024 0.000 1.181 111 Y CB -0.712 37.732 38.460 -0.026 0.000 0.976 111 Y HN 0.191 nan 8.280 nan 0.000 0.520 112 T N 0.171 114.764 114.554 0.065 0.000 2.851 112 T HA -0.109 4.242 4.350 0.002 0.000 0.262 112 T C 1.839 176.492 174.700 -0.079 0.000 1.043 112 T CA 1.455 63.545 62.100 -0.017 0.000 1.140 112 T CB -0.110 68.798 68.868 0.067 0.000 0.872 112 T HN 0.212 nan 8.240 nan 0.000 0.446 113 M N -0.093 119.484 119.600 -0.040 0.000 2.160 113 M HA 0.239 4.721 4.480 0.002 0.000 0.264 113 M C 2.082 178.310 176.300 -0.121 0.000 1.073 113 M CA 1.423 56.691 55.300 -0.054 0.000 1.142 113 M CB -0.749 31.849 32.600 -0.004 0.000 1.358 113 M HN 0.246 nan 8.290 nan 0.000 0.422 114 M N -1.150 118.377 119.600 -0.122 0.000 2.838 114 M HA 0.378 4.859 4.480 0.002 0.000 0.251 114 M C 0.811 176.998 176.300 -0.188 0.000 1.393 114 M CA 1.012 56.222 55.300 -0.150 0.000 1.196 114 M CB 0.190 32.737 32.600 -0.087 0.000 1.276 114 M HN 0.380 nan 8.290 nan 0.000 0.541 115 G N 0.021 108.684 108.800 -0.229 0.000 2.741 115 G HA2 -0.202 3.760 3.960 0.002 0.000 0.222 115 G HA3 -0.202 3.760 3.960 0.002 0.000 0.222 115 G C -0.137 174.648 174.900 -0.191 0.000 1.364 115 G CA -0.119 44.754 45.100 -0.378 0.000 0.866 115 G HN 0.796 nan 8.290 nan 0.000 0.555 116 T N -2.948 111.504 114.554 -0.170 0.000 2.922 116 T HA 0.819 5.170 4.350 0.002 0.000 0.281 116 T C 1.822 176.492 174.700 -0.051 0.000 1.005 116 T CA 0.687 62.762 62.100 -0.042 0.000 0.982 116 T CB 1.426 70.322 68.868 0.046 0.000 1.158 116 T HN 2.228 nan 8.240 nan 0.000 0.566 117 A N 0.475 123.283 122.820 -0.020 0.000 1.908 117 A HA -0.062 4.259 4.320 0.002 0.000 0.218 117 A C 1.896 179.464 177.584 -0.025 0.000 1.181 117 A CA 1.797 53.822 52.037 -0.021 0.000 0.627 117 A CB -1.101 17.895 19.000 -0.008 0.000 0.818 117 A HN 0.859 nan 8.150 nan 0.000 0.445 118 D N -0.608 119.785 120.400 -0.011 0.000 2.289 118 D HA 0.011 4.652 4.640 0.002 0.000 0.207 118 D C 0.322 176.611 176.300 -0.018 0.000 0.966 118 D CA 0.682 54.677 54.000 -0.008 0.000 0.868 118 D CB 0.093 40.900 40.800 0.011 0.000 0.943 118 D HN 0.413 nan 8.370 nan 0.000 0.514 119 Q N 0.711 120.487 119.800 -0.039 0.000 3.122 119 Q HA 0.278 4.619 4.340 0.002 0.000 0.282 119 Q C -2.634 173.237 176.000 -0.215 0.000 0.947 119 Q CA -1.666 54.083 55.803 -0.090 0.000 0.812 119 Q CB 1.762 30.490 28.738 -0.017 0.000 1.333 119 Q HN 0.079 nan 8.270 nan 0.000 0.430 120 P HA -0.008 nan 4.420 nan 0.000 0.265 120 P C 0.492 177.638 177.300 -0.257 0.000 1.193 120 P CA 0.460 63.441 63.100 -0.198 0.000 0.765 120 P CB 0.865 32.468 31.700 -0.162 0.000 0.823 121 G N 1.665 110.302 108.800 -0.272 0.000 2.574 121 G HA2 0.193 4.154 3.960 0.002 0.000 0.248 121 G HA3 0.193 4.154 3.960 0.002 0.000 0.248 121 G C 0.958 175.734 174.900 -0.207 0.000 1.422 121 G CA -0.665 44.276 45.100 -0.265 0.000 1.051 121 G HN 0.397 nan 8.290 nan 0.000 0.560 122 L N -0.471 120.669 121.223 -0.139 0.000 2.012 122 L HA -0.105 4.236 4.340 0.002 0.000 0.210 122 L C 2.899 179.696 176.870 -0.121 0.000 1.073 122 L CA 1.063 55.870 54.840 -0.055 0.000 0.748 122 L CB -0.406 41.662 42.059 0.014 0.000 0.891 122 L HN 0.413 nan 8.230 nan 0.000 0.431 123 I N -0.584 119.871 120.570 -0.191 0.000 2.202 123 I HA -0.183 3.988 4.170 0.002 0.000 0.242 123 I C -0.325 175.634 176.117 -0.263 0.000 1.091 123 I CA 1.241 62.363 61.300 -0.296 0.000 1.368 123 I CB -1.460 36.222 38.000 -0.530 0.000 1.058 123 I HN 0.192 nan 8.210 nan 0.000 0.410 124 P HA -0.140 nan 4.420 nan 0.000 0.215 124 P C 1.471 178.693 177.300 -0.131 0.000 1.153 124 P CA 1.556 64.615 63.100 -0.068 0.000 0.853 124 P CB -0.072 31.582 31.700 -0.076 0.000 0.788 125 R N -0.886 119.413 120.500 -0.336 0.000 2.075 125 R HA -0.047 4.294 4.340 0.002 0.000 0.232 125 R C 2.410 178.351 176.300 -0.597 0.000 1.126 125 R CA 0.933 56.650 56.100 -0.638 0.000 0.963 125 R CB -1.225 28.408 30.300 -1.111 0.000 0.858 125 R HN 0.191 nan 8.270 nan 0.000 0.435 126 L N 0.272 121.296 121.223 -0.332 0.000 2.017 126 L HA -0.244 4.097 4.340 0.002 0.000 0.208 126 L C 2.091 178.983 176.870 0.037 0.000 1.073 126 L CA 1.500 56.351 54.840 0.017 0.000 0.745 126 L CB -0.203 41.937 42.059 0.135 0.000 0.894 126 L HN 0.300 nan 8.230 nan 0.000 0.432 127 C N -1.232 118.099 119.300 0.051 0.000 2.425 127 C HA -0.134 4.327 4.460 0.002 0.000 0.277 127 C C 3.253 178.442 174.990 0.333 0.000 1.280 127 C CA 1.162 60.296 59.018 0.193 0.000 1.744 127 C CB -0.851 27.025 27.740 0.226 0.000 1.989 127 C HN 0.717 nan 8.230 nan 0.000 0.491 128 S N 0.771 116.580 115.700 0.182 0.000 2.355 128 S HA -0.039 4.432 4.470 0.002 0.000 0.222 128 S C 2.032 176.642 174.600 0.017 0.000 1.031 128 S CA 1.906 60.099 58.200 -0.011 0.000 0.993 128 S CB -0.572 62.388 63.200 -0.399 0.000 0.859 128 S HN 0.610 nan 8.310 nan 0.000 0.453 129 G N 1.755 110.539 108.800 -0.027 0.000 2.422 129 G HA2 -0.142 3.820 3.960 0.002 0.000 0.218 129 G HA3 -0.142 3.820 3.960 0.002 0.000 0.218 129 G C 1.466 176.402 174.900 0.061 0.000 1.146 129 G CA 0.937 46.054 45.100 0.027 0.000 0.769 129 G HN 0.527 nan 8.290 nan 0.000 0.547 130 L N -1.058 120.206 121.223 0.069 0.000 2.017 130 L HA 0.036 4.377 4.340 0.002 0.000 0.208 130 L C 2.567 179.379 176.870 -0.098 0.000 1.073 130 L CA 1.490 56.336 54.840 0.009 0.000 0.745 130 L CB -0.204 41.758 42.059 -0.161 0.000 0.894 130 L HN 0.193 nan 8.230 nan 0.000 0.432 131 F N 0.295 120.272 119.950 0.046 0.000 2.407 131 F HA -0.122 4.406 4.527 0.002 0.000 0.299 131 F C 2.504 178.290 175.800 -0.023 0.000 1.097 131 F CA 1.297 59.303 58.000 0.010 0.000 1.422 131 F CB -0.352 38.681 39.000 0.056 0.000 1.067 131 F HN 0.236 nan 8.300 nan 0.000 0.539 132 E N 0.412 120.687 120.200 0.126 0.000 2.051 132 E HA -0.250 4.101 4.350 0.002 0.000 0.192 132 E C 2.492 179.076 176.600 -0.026 0.000 0.991 132 E CA 1.216 57.635 56.400 0.033 0.000 0.799 132 E CB -0.031 29.665 29.700 -0.007 0.000 0.748 132 E HN 0.282 nan 8.360 nan 0.000 0.449 133 R N -0.168 120.285 120.500 -0.078 0.000 2.073 133 R HA -0.101 4.240 4.340 0.002 0.000 0.229 133 R C 2.531 178.687 176.300 -0.239 0.000 1.120 133 R CA 1.930 57.907 56.100 -0.203 0.000 0.967 133 R CB -0.368 29.672 30.300 -0.433 0.000 0.862 133 R HN 0.307 nan 8.270 nan 0.000 0.436 134 T N -1.683 112.702 114.554 -0.282 0.000 2.833 134 T HA -0.140 4.211 4.350 0.002 0.000 0.269 134 T C 1.773 176.364 174.700 -0.181 0.000 1.054 134 T CA 1.199 62.912 62.100 -0.645 0.000 1.135 134 T CB -0.141 68.284 68.868 -0.738 0.000 0.869 134 T HN 0.354 nan 8.240 nan 0.000 0.466 135 Q N 0.314 120.097 119.800 -0.028 0.000 2.187 135 Q HA -0.000 4.341 4.340 0.002 0.000 0.199 135 Q C 2.555 178.576 176.000 0.035 0.000 0.957 135 Q CA 1.095 56.929 55.803 0.051 0.000 0.857 135 Q CB -0.067 28.715 28.738 0.074 0.000 0.929 135 Q HN 0.552 nan 8.270 nan 0.000 0.453 136 K N 0.859 121.257 120.400 -0.003 0.000 2.155 136 K HA -0.100 4.221 4.320 0.002 0.000 0.203 136 K C 1.370 177.987 176.600 0.028 0.000 1.052 136 K CA 1.244 57.531 56.287 -0.001 0.000 0.948 136 K CB 0.019 32.497 32.500 -0.035 0.000 0.728 136 K HN 0.376 nan 8.250 nan 0.000 0.448 137 E N 0.456 120.683 120.200 0.045 0.000 2.340 137 E HA 0.009 4.360 4.350 0.002 0.000 0.194 137 E C 0.451 177.208 176.600 0.262 0.000 0.996 137 E CA 0.085 56.571 56.400 0.144 0.000 0.869 137 E CB 0.157 29.963 29.700 0.177 0.000 0.835 137 E HN 0.717 nan 8.360 nan 0.000 0.493 138 E N 2.567 122.942 120.200 0.292 0.000 2.442 138 E HA 0.002 4.353 4.350 0.002 0.000 0.262 138 E C -0.117 176.582 176.600 0.165 0.000 1.004 138 E CA 0.330 56.908 56.400 0.297 0.000 0.928 138 E CB 0.400 30.269 29.700 0.281 0.000 0.937 138 E HN 0.051 nan 8.360 nan 0.000 0.446 139 N N 0.584 119.362 118.700 0.130 0.000 3.496 139 N HA 0.083 4.824 4.740 0.002 0.000 0.331 139 N C 0.573 176.118 175.510 0.058 0.000 1.532 139 N CA 0.071 53.170 53.050 0.082 0.000 0.863 139 N CB -0.178 38.352 38.487 0.072 0.000 1.927 139 N HN 0.398 nan 8.380 nan 0.000 0.529 140 E N -1.044 119.180 120.200 0.040 0.000 2.110 140 E HA -0.076 4.275 4.350 0.002 0.000 0.193 140 E C 1.826 178.434 176.600 0.014 0.000 0.988 140 E CA 2.533 58.948 56.400 0.025 0.000 0.804 140 E CB -1.572 28.139 29.700 0.019 0.000 0.745 140 E HN 0.825 nan 8.360 nan 0.000 0.458 141 E N -0.983 119.226 120.200 0.014 0.000 2.318 141 E HA 0.368 4.719 4.350 0.002 0.000 0.193 141 E C 1.577 178.166 176.600 -0.018 0.000 0.998 141 E CA 0.969 57.366 56.400 -0.005 0.000 0.859 141 E CB -0.241 29.457 29.700 -0.004 0.000 0.812 141 E HN 0.915 nan 8.360 nan 0.000 0.492 142 Q N 0.062 119.871 119.800 0.015 0.000 2.341 142 Q HA 0.684 5.025 4.340 0.002 0.000 0.268 142 Q C -0.255 175.726 176.000 -0.032 0.000 1.013 142 Q CA -0.139 55.669 55.803 0.008 0.000 0.798 142 Q CB 1.241 30.057 28.738 0.129 0.000 1.253 142 Q HN 0.465 nan 8.270 nan 0.000 0.457 143 S N 1.478 117.094 115.700 -0.139 0.000 2.536 143 S HA 0.939 5.410 4.470 0.002 0.000 0.298 143 S C -1.385 173.061 174.600 -0.257 0.000 1.083 143 S CA -0.395 57.754 58.200 -0.086 0.000 0.995 143 S CB 0.750 63.934 63.200 -0.027 0.000 1.058 143 S HN 0.552 nan 8.310 nan 0.000 0.488 144 F N 2.102 122.098 119.950 0.076 0.000 2.540 144 F HA 0.564 5.092 4.527 0.001 0.000 0.317 144 F C 0.150 175.962 175.800 0.021 0.000 1.104 144 F CA -0.681 57.337 58.000 0.030 0.000 0.913 144 F CB 2.159 41.144 39.000 -0.025 0.000 1.170 144 F HN 0.515 nan 8.300 nan 0.000 0.450 145 K N 2.592 123.094 120.400 0.169 0.000 2.324 145 K HA 0.822 5.143 4.320 0.002 0.000 0.253 145 K C -1.896 174.736 176.600 0.054 0.000 0.932 145 K CA -0.633 55.715 56.287 0.103 0.000 0.799 145 K CB 1.892 34.422 32.500 0.051 0.000 1.154 145 K HN 0.495 nan 8.250 nan 0.000 0.425 146 V N 3.530 123.476 119.914 0.053 0.000 2.483 146 V HA 0.362 4.483 4.120 0.002 0.000 0.297 146 V C -0.937 175.171 176.094 0.023 0.000 1.027 146 V CA -0.825 61.470 62.300 -0.007 0.000 0.855 146 V CB 1.480 33.265 31.823 -0.063 0.000 0.995 146 V HN 0.837 nan 8.190 nan 0.000 0.424 147 E N 2.997 123.181 120.200 -0.025 0.000 2.238 147 E HA 0.753 5.104 4.350 0.002 0.000 0.267 147 E C -1.421 175.129 176.600 -0.084 0.000 0.887 147 E CA -0.727 55.652 56.400 -0.035 0.000 0.769 147 E CB 2.957 32.633 29.700 -0.040 0.000 1.187 147 E HN 0.446 nan 8.360 nan 0.000 0.416 148 V N 1.693 121.543 119.914 -0.107 0.000 2.680 148 V HA 0.519 4.640 4.120 0.002 0.000 0.309 148 V C -0.382 175.579 176.094 -0.222 0.000 1.052 148 V CA -0.597 61.562 62.300 -0.234 0.000 0.908 148 V CB 2.036 33.698 31.823 -0.269 0.000 1.001 148 V HN 0.620 nan 8.190 nan 0.000 0.431 149 S N 2.326 117.848 115.700 -0.296 0.000 2.570 149 S HA 0.775 5.246 4.470 0.002 0.000 0.286 149 S C -1.856 172.632 174.600 -0.187 0.000 1.099 149 S CA -0.468 57.627 58.200 -0.174 0.000 0.913 149 S CB 1.858 65.001 63.200 -0.094 0.000 1.085 149 S HN 0.624 nan 8.310 nan 0.000 0.480 150 Y N 3.704 123.889 120.300 -0.192 0.000 2.315 150 Y HA 0.554 5.105 4.550 0.002 0.000 0.324 150 Y C -0.959 174.932 175.900 -0.015 0.000 1.062 150 Y CA -1.426 56.611 58.100 -0.106 0.000 1.159 150 Y CB 0.889 39.327 38.460 -0.037 0.000 1.145 150 Y HN 0.800 nan 8.280 nan 0.000 0.442 151 M N 3.228 122.883 119.600 0.092 0.000 2.619 151 M HA 0.681 5.162 4.480 0.002 0.000 0.297 151 M C -1.631 174.650 176.300 -0.032 0.000 1.229 151 M CA -0.868 54.425 55.300 -0.012 0.000 0.860 151 M CB 3.173 35.795 32.600 0.037 0.000 1.741 151 M HN 0.584 nan 8.290 nan 0.000 0.462 152 E N 2.323 122.502 120.200 -0.036 0.000 2.176 152 E HA 0.568 4.919 4.350 0.002 0.000 0.267 152 E C -1.855 174.791 176.600 0.077 0.000 0.893 152 E CA -0.711 55.692 56.400 0.006 0.000 0.761 152 E CB 1.793 31.462 29.700 -0.051 0.000 1.133 152 E HN 0.827 nan 8.360 nan 0.000 0.409 153 I N 4.858 125.512 120.570 0.140 0.000 2.321 153 I HA 0.232 4.403 4.170 0.002 0.000 0.291 153 I C -1.084 175.139 176.117 0.178 0.000 0.998 153 I CA -0.782 60.624 61.300 0.177 0.000 1.227 153 I CB 0.713 38.877 38.000 0.272 0.000 1.368 153 I HN 0.492 nan 8.210 nan 0.000 0.466 154 Y N 5.369 125.663 120.300 -0.010 0.000 2.354 154 Y HA 0.308 4.859 4.550 0.002 0.000 0.330 154 Y C 0.474 176.358 175.900 -0.028 0.000 1.011 154 Y CA -0.972 57.097 58.100 -0.051 0.000 1.099 154 Y CB 1.209 39.639 38.460 -0.049 0.000 1.179 154 Y HN 0.740 nan 8.280 nan 0.000 0.442 155 N N 3.740 122.312 118.700 -0.214 0.000 2.716 155 N HA -0.277 4.464 4.740 0.002 0.000 0.250 155 N C 0.540 175.976 175.510 -0.124 0.000 1.033 155 N CA 1.653 54.537 53.050 -0.276 0.000 0.727 155 N CB -2.259 35.899 38.487 -0.549 0.000 0.950 155 N HN 0.879 nan 8.380 nan 0.000 0.541 156 E N -4.149 116.046 120.200 -0.008 0.000 3.799 156 E HA -0.242 4.109 4.350 0.002 0.000 0.320 156 E C 0.557 177.177 176.600 0.034 0.000 0.760 156 E CA 1.552 57.978 56.400 0.042 0.000 1.153 156 E CB -2.001 27.717 29.700 0.030 0.000 1.589 156 E HN 1.635 nan 8.360 nan 0.000 0.448 157 K N 0.809 121.210 120.400 0.003 0.000 2.130 157 K HA 0.638 4.959 4.320 0.002 0.000 0.268 157 K C -0.275 176.357 176.600 0.053 0.000 0.983 157 K CA -0.045 56.250 56.287 0.013 0.000 0.893 157 K CB 1.586 34.073 32.500 -0.022 0.000 1.066 157 K HN 0.040 nan 8.250 nan 0.000 0.450 158 V N 3.007 122.947 119.914 0.044 0.000 2.459 158 V HA 0.722 4.843 4.120 0.002 0.000 0.295 158 V C -0.026 176.085 176.094 0.028 0.000 1.029 158 V CA -0.863 61.465 62.300 0.047 0.000 0.874 158 V CB 1.195 33.040 31.823 0.037 0.000 0.985 158 V HN 1.059 nan 8.190 nan 0.000 0.438 159 R N 1.410 121.924 120.500 0.024 0.000 2.837 159 R HA 0.668 5.009 4.340 0.002 0.000 0.271 159 R C -1.309 174.981 176.300 -0.016 0.000 0.993 159 R CA -0.860 55.243 56.100 0.004 0.000 0.931 159 R CB 1.840 32.144 30.300 0.006 0.000 1.206 159 R HN 0.495 nan 8.270 nan 0.000 0.474 160 D N 2.487 122.876 120.400 -0.019 0.000 2.380 160 D HA 0.150 4.791 4.640 0.002 0.000 0.230 160 D C 0.834 177.106 176.300 -0.047 0.000 1.154 160 D CA -0.419 53.567 54.000 -0.024 0.000 0.859 160 D CB 1.022 41.817 40.800 -0.008 0.000 1.045 160 D HN 0.658 nan 8.370 nan 0.000 0.495 161 L N 3.290 124.453 121.223 -0.099 0.000 2.275 161 L HA -0.084 4.257 4.340 0.002 0.000 0.215 161 L C 1.892 178.739 176.870 -0.037 0.000 1.119 161 L CA 0.605 55.354 54.840 -0.152 0.000 0.790 161 L CB -0.046 41.732 42.059 -0.469 0.000 0.919 161 L HN 0.467 nan 8.230 nan 0.000 0.443 162 L N -0.933 120.299 121.223 0.015 0.000 2.591 162 L HA 0.071 4.412 4.340 0.002 0.000 0.228 162 L C 0.316 177.197 176.870 0.019 0.000 1.133 162 L CA -0.023 54.844 54.840 0.045 0.000 0.880 162 L CB -0.204 41.888 42.059 0.055 0.000 1.033 162 L HN 0.097 nan 8.230 nan 0.000 0.450 163 D N 1.186 121.588 120.400 0.004 0.000 2.373 163 D HA 0.160 4.801 4.640 0.002 0.000 0.227 163 D C -1.467 174.832 176.300 -0.001 0.000 1.091 163 D CA -2.259 51.742 54.000 0.001 0.000 0.840 163 D CB 1.719 42.518 40.800 -0.001 0.000 1.060 163 D HN -0.123 nan 8.370 nan 0.000 0.502 164 P HA -0.088 nan 4.420 nan 0.000 0.222 164 P C 0.429 177.728 177.300 -0.002 0.000 1.147 164 P CA 0.962 64.062 63.100 0.001 0.000 0.790 164 P CB 0.126 31.828 31.700 0.003 0.000 0.780 165 K N 0.301 120.700 120.400 -0.001 0.000 2.861 165 K HA 0.490 4.812 4.320 0.002 0.000 0.210 165 K C 1.242 177.841 176.600 -0.002 0.000 1.112 165 K CA 0.158 56.445 56.287 -0.001 0.000 1.076 165 K CB -0.553 31.947 32.500 0.000 0.000 0.853 165 K HN 0.216 nan 8.250 nan 0.000 0.463 166 G N 0.377 109.174 108.800 -0.004 0.000 3.575 166 G HA2 0.115 4.076 3.960 0.002 0.000 0.273 166 G HA3 0.115 4.076 3.960 0.002 0.000 0.273 166 G C 1.383 176.281 174.900 -0.004 0.000 1.053 166 G CA 0.889 45.986 45.100 -0.004 0.000 0.803 166 G HN 0.591 nan 8.290 nan 0.000 0.528 167 S N 0.563 116.261 115.700 -0.004 0.000 2.399 167 S HA -0.085 4.386 4.470 0.002 0.000 0.231 167 S C 1.941 176.546 174.600 0.008 0.000 1.022 167 S CA 0.624 58.822 58.200 -0.003 0.000 0.983 167 S CB -0.095 63.103 63.200 -0.004 0.000 0.803 167 S HN 0.351 nan 8.310 nan 0.000 0.480 168 R N 0.675 121.180 120.500 0.008 0.000 2.362 168 R HA 0.278 4.619 4.340 0.002 0.000 0.227 168 R C 0.005 176.312 176.300 0.010 0.000 0.905 168 R CA -0.158 55.949 56.100 0.012 0.000 1.067 168 R CB 0.253 30.558 30.300 0.009 0.000 1.078 168 R HN 0.456 nan 8.270 nan 0.000 0.516 169 Q N 0.470 120.275 119.800 0.008 0.000 2.373 169 Q HA 0.060 4.401 4.340 0.002 0.000 0.255 169 Q C -0.161 175.844 176.000 0.008 0.000 0.980 169 Q CA 0.664 56.470 55.803 0.006 0.000 0.882 169 Q CB 1.656 30.395 28.738 0.003 0.000 1.249 169 Q HN -0.155 nan 8.270 nan 0.000 0.438 170 T N 2.922 117.479 114.554 0.005 0.000 2.930 170 T HA 0.488 4.840 4.350 0.002 0.000 0.313 170 T C -0.616 174.084 174.700 -0.001 0.000 1.019 170 T CA -0.541 61.561 62.100 0.004 0.000 1.004 170 T CB 0.033 68.901 68.868 0.001 0.000 0.987 170 T HN 0.354 nan 8.240 nan 0.000 0.456 171 L N 3.319 124.540 121.223 -0.004 0.000 2.312 171 L HA 0.483 4.824 4.340 0.002 0.000 0.281 171 L C 0.729 177.580 176.870 -0.031 0.000 1.070 171 L CA -1.073 53.758 54.840 -0.016 0.000 0.805 171 L CB 1.112 43.161 42.059 -0.016 0.000 1.174 171 L HN 0.351 nan 8.230 nan 0.000 0.434 172 K N 2.555 122.926 120.400 -0.049 0.000 2.379 172 K HA 0.223 4.544 4.320 0.002 0.000 0.284 172 K C -0.428 176.082 176.600 -0.151 0.000 1.044 172 K CA -0.449 55.795 56.287 -0.071 0.000 0.974 172 K CB 0.826 33.288 32.500 -0.064 0.000 0.962 172 K HN 0.389 nan 8.250 nan 0.000 0.474 173 V N 6.764 126.608 119.914 -0.115 0.000 2.432 173 V HA 0.439 4.560 4.120 0.002 0.000 0.271 173 V C 0.545 176.494 176.094 -0.241 0.000 1.046 173 V CA -0.180 62.005 62.300 -0.192 0.000 0.945 173 V CB 0.726 32.536 31.823 -0.021 0.000 0.992 173 V HN 0.804 nan 8.190 nan 0.000 0.471 174 R N 3.345 123.508 120.500 -0.562 0.000 2.888 174 R HA 0.707 5.048 4.340 0.002 0.000 0.266 174 R C -0.905 175.098 176.300 -0.494 0.000 1.020 174 R CA -0.898 54.911 56.100 -0.484 0.000 0.963 174 R CB 2.565 32.469 30.300 -0.660 0.000 1.197 174 R HN 0.724 nan 8.270 nan 0.000 0.481 175 E N 0.745 120.859 120.200 -0.142 0.000 2.255 175 E HA 0.222 4.573 4.350 0.002 0.000 0.256 175 E C -0.611 176.148 176.600 0.265 0.000 0.887 175 E CA -0.361 56.032 56.400 -0.012 0.000 0.782 175 E CB 0.695 30.425 29.700 0.049 0.000 1.214 175 E HN 0.650 nan 8.360 nan 0.000 0.417 176 H N 1.250 120.425 119.070 0.175 0.000 2.740 176 H HA 0.229 4.786 4.556 0.002 0.000 0.265 176 H C 0.107 175.473 175.328 0.063 0.000 0.978 176 H CA 0.105 56.225 56.048 0.120 0.000 1.198 176 H CB 1.090 30.924 29.762 0.120 0.000 1.467 176 H HN 0.286 nan 8.280 nan 0.000 0.511 177 S N 0.491 116.285 115.700 0.157 0.000 2.542 177 S HA 0.309 4.780 4.470 0.002 0.000 0.293 177 S C 1.354 175.990 174.600 0.059 0.000 1.089 177 S CA -0.360 57.887 58.200 0.077 0.000 0.961 177 S CB 1.452 64.667 63.200 0.025 0.000 1.062 177 S HN 0.018 nan 8.310 nan 0.000 0.483 178 V N 3.506 123.453 119.914 0.054 0.000 3.078 178 V HA 0.050 4.171 4.120 0.002 0.000 0.265 178 V C 1.840 177.945 176.094 0.017 0.000 1.122 178 V CA 1.078 63.412 62.300 0.058 0.000 1.141 178 V CB -1.080 30.780 31.823 0.060 0.000 0.735 178 V HN 0.708 nan 8.190 nan 0.000 0.498 179 L N 1.451 122.667 121.223 -0.012 0.000 2.079 179 L HA 0.374 4.715 4.340 0.002 0.000 0.210 179 L C 1.304 178.114 176.870 -0.100 0.000 1.081 179 L CA 1.984 56.794 54.840 -0.051 0.000 0.752 179 L CB -1.009 41.020 42.059 -0.050 0.000 0.896 179 L HN 0.824 nan 8.230 nan 0.000 0.433 180 G N -3.068 105.664 108.800 -0.113 0.000 2.350 180 G HA2 0.219 4.180 3.960 0.002 0.000 0.304 180 G HA3 0.219 4.180 3.960 0.002 0.000 0.304 180 G C -3.044 171.666 174.900 -0.316 0.000 1.421 180 G CA -0.702 44.254 45.100 -0.240 0.000 0.934 180 G HN -0.167 nan 8.290 nan 0.000 0.632 181 P HA 0.507 nan 4.420 nan 0.000 0.274 181 P C -1.141 175.978 177.300 -0.302 0.000 1.256 181 P CA -0.105 62.582 63.100 -0.689 0.000 0.795 181 P CB 0.518 31.300 31.700 -1.529 0.000 1.038 182 Y N -2.743 117.334 120.300 -0.371 0.000 2.609 182 Y HA 0.647 5.198 4.550 0.002 0.000 0.342 182 Y C -1.213 174.570 175.900 -0.194 0.000 1.058 182 Y CA -1.712 56.241 58.100 -0.244 0.000 1.055 182 Y CB 0.440 38.778 38.460 -0.203 0.000 1.292 182 Y HN 0.012 nan 8.280 nan 0.000 0.476 183 V N 2.573 122.430 119.914 -0.095 0.000 2.350 183 V HA 0.172 4.293 4.120 0.002 0.000 0.276 183 V C -0.510 175.558 176.094 -0.044 0.000 1.028 183 V CA -0.513 61.708 62.300 -0.132 0.000 0.860 183 V CB 0.764 32.561 31.823 -0.043 0.000 0.990 183 V HN 0.772 nan 8.190 nan 0.000 0.453 184 D N 4.137 124.441 120.400 -0.160 0.000 2.358 184 D HA 0.397 5.038 4.640 0.002 0.000 0.258 184 D C 1.142 177.455 176.300 0.022 0.000 1.223 184 D CA 1.577 55.571 54.000 -0.010 0.000 0.886 184 D CB 0.940 41.689 40.800 -0.086 0.000 1.120 184 D HN 0.908 nan 8.370 nan 0.000 0.482 185 G N 3.157 111.992 108.800 0.059 0.000 2.175 185 G HA2 -0.260 3.701 3.960 0.002 0.000 0.244 185 G HA3 -0.260 3.701 3.960 0.002 0.000 0.244 185 G C 0.284 175.197 174.900 0.022 0.000 0.982 185 G CA 0.135 45.254 45.100 0.033 0.000 0.641 185 G HN 0.577 nan 8.290 nan 0.000 0.527 186 L N 3.163 124.401 121.223 0.025 0.000 2.477 186 L HA 0.597 4.938 4.340 0.002 0.000 0.272 186 L C 1.136 178.011 176.870 0.007 0.000 1.157 186 L CA 0.143 54.990 54.840 0.012 0.000 0.889 186 L CB 0.539 42.605 42.059 0.012 0.000 1.158 186 L HN 0.676 nan 8.230 nan 0.000 0.473 187 S N 4.436 120.137 115.700 0.001 0.000 2.562 187 S HA 0.294 4.765 4.470 0.002 0.000 0.281 187 S C -0.146 174.444 174.600 -0.017 0.000 1.333 187 S CA -0.583 57.614 58.200 -0.004 0.000 1.052 187 S CB 0.606 63.805 63.200 -0.002 0.000 0.884 187 S HN 0.695 nan 8.310 nan 0.000 0.506 188 K N 2.997 123.384 120.400 -0.022 0.000 2.640 188 K HA 0.471 4.793 4.320 0.002 0.000 0.245 188 K C -1.635 174.947 176.600 -0.031 0.000 0.962 188 K CA -0.459 55.806 56.287 -0.037 0.000 0.896 188 K CB 0.600 33.078 32.500 -0.037 0.000 1.147 188 K HN 0.779 nan 8.250 nan 0.000 0.445 189 L N 3.447 124.649 121.223 -0.035 0.000 2.322 189 L HA 0.607 4.948 4.340 0.002 0.000 0.281 189 L C 0.145 177.010 176.870 -0.008 0.000 1.014 189 L CA -1.176 53.653 54.840 -0.019 0.000 0.815 189 L CB 1.872 43.922 42.059 -0.016 0.000 1.247 189 L HN 0.698 nan 8.230 nan 0.000 0.421 190 A N 3.565 126.387 122.820 0.005 0.000 2.488 190 A HA 0.534 4.855 4.320 0.002 0.000 0.249 190 A C -0.113 177.497 177.584 0.043 0.000 1.083 190 A CA -0.272 51.781 52.037 0.027 0.000 0.768 190 A CB 0.243 19.259 19.000 0.026 0.000 1.017 190 A HN 0.581 nan 8.150 nan 0.000 0.496 191 V N 0.533 120.505 119.914 0.096 0.000 2.789 191 V HA 0.824 4.946 4.120 0.002 0.000 0.311 191 V C 0.339 176.546 176.094 0.189 0.000 1.073 191 V CA 0.165 62.531 62.300 0.109 0.000 0.921 191 V CB 1.436 33.347 31.823 0.146 0.000 1.009 191 V HN 1.145 nan 8.190 nan 0.000 0.426 192 T N -1.470 113.079 114.554 -0.007 0.000 3.043 192 T HA 0.474 4.825 4.350 0.002 0.000 0.272 192 T C 0.450 174.881 174.700 -0.448 0.000 0.990 192 T CA 0.445 62.532 62.100 -0.021 0.000 0.897 192 T CB -0.330 68.541 68.868 0.005 0.000 1.111 192 T HN 1.706 nan 8.240 nan 0.000 0.529 193 S N -0.713 114.416 115.700 -0.951 0.000 2.588 193 S HA 0.447 4.918 4.470 0.002 0.000 0.269 193 S C 0.105 174.072 174.600 -1.055 0.000 1.157 193 S CA -0.823 56.744 58.200 -1.054 0.000 0.824 193 S CB 0.855 63.812 63.200 -0.405 0.000 1.126 193 S HN 0.024 nan 8.310 nan 0.000 0.464 194 Y N 2.023 121.895 120.300 -0.714 0.000 2.114 194 Y HA -0.093 4.458 4.550 0.002 0.000 0.282 194 Y C 2.773 178.571 175.900 -0.170 0.000 1.165 194 Y CA 3.366 61.312 58.100 -0.258 0.000 1.148 194 Y CB -0.969 37.437 38.460 -0.091 0.000 0.972 194 Y HN 0.967 nan 8.280 nan 0.000 0.504 195 K N 0.130 120.450 120.400 -0.132 0.000 2.074 195 K HA -0.225 4.096 4.320 0.002 0.000 0.209 195 K C 1.734 178.211 176.600 -0.204 0.000 1.048 195 K CA 2.123 58.328 56.287 -0.137 0.000 0.926 195 K CB -1.338 31.125 32.500 -0.062 0.000 0.713 195 K HN 0.522 nan 8.250 nan 0.000 0.444 196 D N 0.013 120.285 120.400 -0.214 0.000 2.104 196 D HA -0.083 4.558 4.640 0.002 0.000 0.194 196 D C 1.809 178.022 176.300 -0.146 0.000 0.994 196 D CA 1.219 55.125 54.000 -0.157 0.000 0.830 196 D CB -0.188 40.521 40.800 -0.151 0.000 0.959 196 D HN 0.469 nan 8.370 nan 0.000 0.452 197 I N 0.553 121.006 120.570 -0.195 0.000 2.439 197 I HA -0.198 3.973 4.170 0.002 0.000 0.251 197 I C 2.226 178.214 176.117 -0.215 0.000 1.139 197 I CA 0.972 62.207 61.300 -0.108 0.000 1.438 197 I CB 0.095 38.113 38.000 0.030 0.000 1.085 197 I HN 0.001 nan 8.210 nan 0.000 0.427 198 E N 0.143 120.077 120.200 -0.443 0.000 2.072 198 E HA -0.206 4.145 4.350 0.002 0.000 0.191 198 E C 2.149 178.650 176.600 -0.165 0.000 0.985 198 E CA 1.472 57.627 56.400 -0.408 0.000 0.801 198 E CB 0.055 29.473 29.700 -0.470 0.000 0.750 198 E HN 0.372 nan 8.360 nan 0.000 0.452 199 S N 0.609 116.235 115.700 -0.123 0.000 2.400 199 S HA -0.122 4.349 4.470 0.002 0.000 0.232 199 S C 1.883 176.477 174.600 -0.010 0.000 1.025 199 S CA 0.933 59.102 58.200 -0.053 0.000 0.993 199 S CB -0.143 63.029 63.200 -0.047 0.000 0.808 199 S HN 0.287 nan 8.310 nan 0.000 0.478 200 L N 0.339 121.563 121.223 0.002 0.000 2.095 200 L HA -0.005 4.337 4.340 0.002 0.000 0.204 200 L C 2.517 179.475 176.870 0.147 0.000 1.080 200 L CA 0.848 55.732 54.840 0.073 0.000 0.759 200 L CB -0.497 41.603 42.059 0.069 0.000 0.914 200 L HN 0.314 nan 8.230 nan 0.000 0.439 201 M N 0.114 119.772 119.600 0.095 0.000 2.073 201 M HA -0.271 4.210 4.480 0.002 0.000 0.258 201 M C 2.791 179.154 176.300 0.105 0.000 1.070 201 M CA 2.430 57.763 55.300 0.054 0.000 1.103 201 M CB -0.665 31.857 32.600 -0.130 0.000 1.321 201 M HN 0.478 nan 8.290 nan 0.000 0.405 202 S N -0.069 115.658 115.700 0.044 0.000 2.356 202 S HA -0.247 4.225 4.470 0.002 0.000 0.223 202 S C 1.855 176.498 174.600 0.072 0.000 1.032 202 S CA 2.024 60.250 58.200 0.044 0.000 1.005 202 S CB -0.737 62.469 63.200 0.010 0.000 0.867 202 S HN 0.590 nan 8.310 nan 0.000 0.449 203 E N 0.450 120.695 120.200 0.076 0.000 2.085 203 E HA -0.093 4.258 4.350 0.002 0.000 0.194 203 E C 2.199 178.859 176.600 0.101 0.000 0.994 203 E CA 1.168 57.611 56.400 0.072 0.000 0.801 203 E CB -0.531 29.206 29.700 0.062 0.000 0.743 203 E HN 0.530 nan 8.360 nan 0.000 0.453 204 G N 0.769 109.694 108.800 0.209 0.000 2.402 204 G HA2 -0.263 3.698 3.960 0.002 0.000 0.216 204 G HA3 -0.263 3.698 3.960 0.002 0.000 0.216 204 G C 1.498 176.474 174.900 0.127 0.000 1.162 204 G CA 0.757 45.995 45.100 0.231 0.000 0.777 204 G HN 0.208 nan 8.290 nan 0.000 0.539 205 N N 0.963 119.805 118.700 0.237 0.000 2.166 205 N HA -0.099 4.642 4.740 0.002 0.000 0.186 205 N C 2.504 178.043 175.510 0.048 0.000 1.019 205 N CA 1.817 54.950 53.050 0.138 0.000 0.856 205 N CB -0.406 38.155 38.487 0.124 0.000 0.993 205 N HN 0.488 nan 8.380 nan 0.000 0.426 206 K N 0.941 121.366 120.400 0.042 0.000 2.026 206 K HA 0.016 4.337 4.320 0.002 0.000 0.208 206 K C 2.407 179.004 176.600 -0.005 0.000 1.048 206 K CA 1.638 57.934 56.287 0.015 0.000 0.929 206 K CB -1.217 31.293 32.500 0.016 0.000 0.713 206 K HN 0.174 nan 8.250 nan 0.000 0.439 207 S N 0.225 115.918 115.700 -0.012 0.000 2.419 207 S HA -0.062 4.409 4.470 0.002 0.000 0.235 207 S C 1.274 175.838 174.600 -0.060 0.000 1.019 207 S CA 0.639 58.817 58.200 -0.037 0.000 0.982 207 S CB -0.212 62.959 63.200 -0.049 0.000 0.789 207 S HN 0.608 nan 8.310 nan 0.000 0.490 220 S N 0.985 116.604 115.700 -0.135 0.000 2.522 220 S HA 0.325 4.796 4.470 0.002 0.000 0.227 220 S C 1.547 176.071 174.600 -0.127 0.000 0.986 220 S CA 1.374 59.509 58.200 -0.107 0.000 0.929 220 S CB -0.176 62.973 63.200 -0.085 0.000 0.769 220 S HN 1.296 nan 8.310 nan 0.000 0.529 221 R N 0.938 121.330 120.500 -0.179 0.000 2.546 221 R HA 0.578 4.919 4.340 0.002 0.000 0.320 221 R C 0.623 176.801 176.300 -0.204 0.000 1.021 221 R CA 0.257 56.264 56.100 -0.155 0.000 1.088 221 R CB -0.657 29.595 30.300 -0.080 0.000 1.278 221 R HN 0.710 nan 8.270 nan 0.000 0.557 222 S N -0.622 114.919 115.700 -0.265 0.000 2.595 222 S HA 0.622 5.093 4.470 0.002 0.000 0.281 222 S C -0.983 173.499 174.600 -0.197 0.000 1.117 222 S CA -0.836 57.209 58.200 -0.259 0.000 0.873 222 S CB 1.231 64.267 63.200 -0.274 0.000 1.108 222 S HN 0.392 nan 8.310 nan 0.000 0.477 223 H N 0.802 119.912 119.070 0.067 0.000 2.502 223 H HA 0.700 5.257 4.556 0.002 0.000 0.327 223 H C -0.030 175.347 175.328 0.081 0.000 1.099 223 H CA -0.252 55.849 56.048 0.088 0.000 1.323 223 H CB 1.398 31.238 29.762 0.131 0.000 1.450 223 H HN 0.917 nan 8.280 nan 0.000 0.502 224 A N 3.317 126.272 122.820 0.225 0.000 2.303 224 A HA 0.510 4.831 4.320 0.002 0.000 0.320 224 A C -0.519 177.235 177.584 0.284 0.000 1.192 224 A CA -0.654 51.497 52.037 0.189 0.000 0.821 224 A CB 0.734 19.829 19.000 0.158 0.000 1.188 224 A HN 0.435 nan 8.150 nan 0.000 0.492 225 V N 3.128 123.218 119.914 0.292 0.000 2.350 225 V HA 0.326 4.447 4.120 0.002 0.000 0.285 225 V C -0.891 175.440 176.094 0.396 0.000 1.014 225 V CA -0.259 62.211 62.300 0.283 0.000 0.831 225 V CB 0.947 32.879 31.823 0.182 0.000 1.000 225 V HN 0.789 nan 8.190 nan 0.000 0.433 226 F N 5.595 125.644 119.950 0.165 0.000 2.371 226 F HA 0.520 5.048 4.527 0.002 0.000 0.363 226 F C 0.245 176.027 175.800 -0.030 0.000 1.122 226 F CA -0.239 57.753 58.000 -0.014 0.000 1.129 226 F CB 0.643 39.468 39.000 -0.293 0.000 1.173 226 F HN 0.374 nan 8.300 nan 0.000 0.489 227 K N 7.917 128.122 120.400 -0.324 0.000 2.274 227 K HA 0.591 4.912 4.320 0.002 0.000 0.262 227 K C -1.374 175.054 176.600 -0.287 0.000 0.961 227 K CA -0.551 55.621 56.287 -0.191 0.000 0.833 227 K CB 1.092 33.525 32.500 -0.113 0.000 1.102 227 K HN 0.707 nan 8.250 nan 0.000 0.436 228 I N 2.583 123.072 120.570 -0.135 0.000 2.509 228 I HA 0.265 4.436 4.170 0.002 0.000 0.293 228 I C -0.564 175.496 176.117 -0.094 0.000 1.020 228 I CA -0.883 60.347 61.300 -0.116 0.000 1.088 228 I CB 2.435 40.412 38.000 -0.037 0.000 1.267 228 I HN 0.527 nan 8.210 nan 0.000 0.430 229 T N 6.438 120.933 114.554 -0.098 0.000 2.815 229 T HA 0.410 4.761 4.350 0.002 0.000 0.289 229 T C -0.710 173.932 174.700 -0.098 0.000 1.000 229 T CA -0.336 61.712 62.100 -0.086 0.000 0.958 229 T CB 1.245 70.070 68.868 -0.071 0.000 0.944 229 T HN 0.208 nan 8.240 nan 0.000 0.442 230 L N 4.379 125.529 121.223 -0.123 0.000 2.262 230 L HA 0.549 4.890 4.340 0.002 0.000 0.288 230 L C -0.248 176.575 176.870 -0.079 0.000 1.035 230 L CA 0.130 54.880 54.840 -0.152 0.000 0.820 230 L CB 0.880 42.755 42.059 -0.307 0.000 1.204 230 L HN 0.550 nan 8.230 nan 0.000 0.424 231 T N 4.193 118.736 114.554 -0.018 0.000 2.788 231 T HA 0.281 4.632 4.350 0.002 0.000 0.296 231 T C -0.985 173.742 174.700 0.046 0.000 1.009 231 T CA -0.171 61.929 62.100 -0.000 0.000 0.949 231 T CB 0.124 68.983 68.868 -0.016 0.000 0.946 231 T HN 0.447 nan 8.240 nan 0.000 0.453 232 H N 2.297 121.290 119.070 -0.127 0.000 2.556 232 H HA 0.476 5.032 4.556 0.001 0.000 0.310 232 H C -0.535 174.622 175.328 -0.285 0.000 1.057 232 H CA -0.426 55.440 56.048 -0.304 0.000 1.264 232 H CB 0.669 30.312 29.762 -0.199 0.000 1.404 232 H HN 0.406 nan 8.280 nan 0.000 0.462 233 T N 5.580 120.011 114.554 -0.204 0.000 2.771 233 T HA 0.590 4.941 4.350 0.002 0.000 0.281 233 T C -0.179 174.323 174.700 -0.330 0.000 0.982 233 T CA -0.281 61.671 62.100 -0.246 0.000 0.978 233 T CB 0.454 69.241 68.868 -0.134 0.000 0.930 233 T HN 0.575 nan 8.240 nan 0.000 0.447 234 L N 2.465 123.494 121.223 -0.324 0.000 2.325 234 L HA 0.945 5.286 4.340 0.002 0.000 0.281 234 L C 0.187 176.969 176.870 -0.146 0.000 1.004 234 L CA -1.457 53.226 54.840 -0.262 0.000 0.823 234 L CB -0.903 40.966 42.059 -0.316 0.000 1.236 234 L HN 1.110 nan 8.230 nan 0.000 0.415 244 E N 1.784 121.899 120.200 -0.142 0.000 2.287 244 E HA 0.453 4.804 4.350 0.002 0.000 0.274 244 E C -1.080 175.443 176.600 -0.128 0.000 0.896 244 E CA -0.755 55.559 56.400 -0.143 0.000 0.788 244 E CB 1.593 31.233 29.700 -0.100 0.000 1.244 244 E HN 0.306 nan 8.360 nan 0.000 0.408 245 K N 2.704 123.022 120.400 -0.137 0.000 2.206 245 K HA 0.514 4.836 4.320 0.002 0.000 0.264 245 K C -1.160 175.402 176.600 -0.064 0.000 0.967 245 K CA -0.812 55.415 56.287 -0.100 0.000 0.844 245 K CB 2.070 34.523 32.500 -0.079 0.000 1.099 245 K HN 0.255 nan 8.250 nan 0.000 0.441 246 V N 1.734 121.602 119.914 -0.076 0.000 2.540 246 V HA 0.545 4.666 4.120 0.002 0.000 0.302 246 V C 0.118 176.169 176.094 -0.071 0.000 1.035 246 V CA -0.903 61.359 62.300 -0.064 0.000 0.873 246 V CB 1.794 33.584 31.823 -0.054 0.000 0.992 246 V HN 0.921 nan 8.190 nan 0.000 0.428 247 G N 2.532 111.286 108.800 -0.077 0.000 2.530 247 G HA2 0.598 4.559 3.960 0.002 0.000 0.316 247 G HA3 0.598 4.559 3.960 0.002 0.000 0.316 247 G C -0.933 173.932 174.900 -0.058 0.000 1.298 247 G CA -0.555 44.508 45.100 -0.063 0.000 0.948 247 G HN 0.462 nan 8.290 nan 0.000 0.486 248 K N 1.557 121.942 120.400 -0.025 0.000 2.221 248 K HA 0.664 4.985 4.320 0.002 0.000 0.258 248 K C -0.489 176.100 176.600 -0.017 0.000 0.944 248 K CA -0.629 55.640 56.287 -0.030 0.000 0.823 248 K CB 1.820 34.306 32.500 -0.024 0.000 1.113 248 K HN 0.490 nan 8.250 nan 0.000 0.431 249 L N 1.444 122.652 121.223 -0.025 0.000 2.381 249 L HA 0.537 4.878 4.340 0.002 0.000 0.274 249 L C -0.361 176.503 176.870 -0.009 0.000 0.988 249 L CA -0.649 54.185 54.840 -0.010 0.000 0.824 249 L CB 2.475 44.539 42.059 0.008 0.000 1.263 249 L HN 0.608 nan 8.230 nan 0.000 0.410 250 S N 4.563 120.244 115.700 -0.032 0.000 2.640 250 S HA 0.598 5.069 4.470 0.002 0.000 0.320 250 S C -0.477 174.074 174.600 -0.082 0.000 1.097 250 S CA -0.537 57.640 58.200 -0.037 0.000 1.092 250 S CB 1.018 64.186 63.200 -0.055 0.000 0.988 250 S HN 0.367 nan 8.310 nan 0.000 0.470 251 L N 3.512 124.748 121.223 0.022 0.000 2.262 251 L HA 0.606 4.947 4.340 0.002 0.000 0.288 251 L C -0.794 176.102 176.870 0.044 0.000 1.035 251 L CA -0.796 54.046 54.840 0.003 0.000 0.820 251 L CB 0.957 43.045 42.059 0.048 0.000 1.204 251 L HN 0.294 nan 8.230 nan 0.000 0.424 252 V N 1.595 121.494 119.914 -0.024 0.000 2.409 252 V HA 0.265 4.386 4.120 0.002 0.000 0.291 252 V C -0.472 175.723 176.094 0.169 0.000 1.020 252 V CA -0.526 61.832 62.300 0.097 0.000 0.848 252 V CB 2.076 33.959 31.823 0.101 0.000 0.990 252 V HN 0.596 nan 8.190 nan 0.000 0.430 253 D N 5.015 125.530 120.400 0.192 0.000 2.443 253 D HA 0.389 5.030 4.640 0.002 0.000 0.221 253 D C -0.120 176.303 176.300 0.204 0.000 1.097 253 D CA -0.128 53.975 54.000 0.170 0.000 0.865 253 D CB 0.773 41.656 40.800 0.139 0.000 1.034 253 D HN 0.387 nan 8.370 nan 0.000 0.511 254 L N 1.843 123.196 121.223 0.217 0.000 2.472 254 L HA 0.392 4.733 4.340 0.002 0.000 0.260 254 L C 1.183 178.167 176.870 0.190 0.000 1.209 254 L CA -0.890 54.125 54.840 0.291 0.000 0.817 254 L CB 0.570 42.743 42.059 0.190 0.000 1.106 254 L HN 0.382 nan 8.230 nan 0.000 0.479 255 A N 1.125 124.100 122.820 0.258 0.000 2.520 255 A HA 0.347 4.668 4.320 0.002 0.000 0.235 255 A C 0.695 178.218 177.584 -0.101 0.000 1.065 255 A CA 0.151 52.166 52.037 -0.037 0.000 0.764 255 A CB -0.226 18.657 19.000 -0.196 0.000 1.002 255 A HN 0.822 nan 8.150 nan 0.000 0.502 256 G N 0.529 109.253 108.800 -0.128 0.000 2.321 256 G HA2 0.306 4.267 3.960 0.002 0.000 0.237 256 G HA3 0.306 4.267 3.960 0.002 0.000 0.237 256 G C 1.027 175.794 174.900 -0.222 0.000 1.282 256 G CA 0.358 45.354 45.100 -0.173 0.000 0.886 256 G HN 1.505 nan 8.290 nan 0.000 0.528 257 S N 0.644 116.140 115.700 -0.339 0.000 2.558 257 S HA 0.022 4.493 4.470 0.002 0.000 0.217 257 S C 0.982 175.484 174.600 -0.162 0.000 0.975 257 S CA 0.300 58.283 58.200 -0.362 0.000 0.912 257 S CB -0.104 62.678 63.200 -0.697 0.000 0.776 257 S HN 0.809 nan 8.310 nan 0.000 0.526 258 E N 2.001 122.128 120.200 -0.122 0.000 2.422 258 E HA 0.268 4.619 4.350 0.002 0.000 0.260 258 E C 0.492 177.071 176.600 -0.035 0.000 1.108 258 E CA -0.158 56.204 56.400 -0.062 0.000 0.943 258 E CB 0.137 29.806 29.700 -0.052 0.000 0.961 258 E HN 0.444 nan 8.360 nan 0.000 0.443 274 S N 1.113 116.821 115.700 0.014 0.000 2.414 274 S HA 0.082 4.553 4.470 0.002 0.000 0.227 274 S C 1.854 176.470 174.600 0.026 0.000 1.022 274 S CA 1.651 59.862 58.200 0.019 0.000 0.958 274 S CB -0.332 62.876 63.200 0.012 0.000 0.797 274 S HN 0.236 nan 8.310 nan 0.000 0.493 275 N N 1.377 120.089 118.700 0.020 0.000 2.188 275 N HA -0.007 4.734 4.740 0.002 0.000 0.184 275 N C 1.655 177.203 175.510 0.062 0.000 1.018 275 N CA 0.972 54.041 53.050 0.032 0.000 0.858 275 N CB -0.255 38.237 38.487 0.009 0.000 0.989 275 N HN 0.531 nan 8.380 nan 0.000 0.426 276 I N 1.163 121.762 120.570 0.049 0.000 2.113 276 I HA -0.284 3.887 4.170 0.002 0.000 0.238 276 I C 2.193 178.361 176.117 0.084 0.000 1.070 276 I CA 1.072 62.408 61.300 0.061 0.000 1.332 276 I CB -0.332 37.677 38.000 0.016 0.000 1.044 276 I HN 0.100 nan 8.210 nan 0.000 0.402 277 N N 1.401 120.137 118.700 0.059 0.000 2.069 277 N HA -0.235 4.506 4.740 0.002 0.000 0.191 277 N C 1.951 177.515 175.510 0.090 0.000 1.031 277 N CA 2.608 55.699 53.050 0.068 0.000 0.852 277 N CB -0.265 38.254 38.487 0.052 0.000 1.018 277 N HN 0.247 nan 8.380 nan 0.000 0.423 278 K N 0.180 120.627 120.400 0.077 0.000 2.103 278 K HA -0.074 4.247 4.320 0.002 0.000 0.207 278 K C 2.423 179.081 176.600 0.097 0.000 1.048 278 K CA 1.793 58.125 56.287 0.076 0.000 0.930 278 K CB -1.497 31.037 32.500 0.057 0.000 0.716 278 K HN 0.368 nan 8.250 nan 0.000 0.444 279 S N 0.194 115.969 115.700 0.126 0.000 2.356 279 S HA -0.063 4.408 4.470 0.002 0.000 0.223 279 S C 2.124 176.806 174.600 0.137 0.000 1.032 279 S CA 1.334 59.630 58.200 0.159 0.000 1.005 279 S CB -0.295 63.084 63.200 0.298 0.000 0.867 279 S HN 0.506 nan 8.310 nan 0.000 0.449 280 L N 0.688 122.010 121.223 0.165 0.000 2.056 280 L HA -0.062 4.279 4.340 0.002 0.000 0.207 280 L C 2.811 179.846 176.870 0.276 0.000 1.078 280 L CA 1.599 56.560 54.840 0.202 0.000 0.749 280 L CB -1.185 40.980 42.059 0.175 0.000 0.901 280 L HN 0.355 nan 8.230 nan 0.000 0.433 281 T N -1.283 113.397 114.554 0.209 0.000 2.788 281 T HA -0.155 4.196 4.350 0.002 0.000 0.268 281 T C 1.903 176.656 174.700 0.089 0.000 1.044 281 T CA 1.792 63.998 62.100 0.177 0.000 1.139 281 T CB -0.233 68.705 68.868 0.118 0.000 0.867 281 T HN 0.327 nan 8.240 nan 0.000 0.454 282 T N 2.289 116.885 114.554 0.069 0.000 2.777 282 T HA 0.013 4.364 4.350 0.002 0.000 0.266 282 T C 1.879 176.567 174.700 -0.020 0.000 1.040 282 T CA 0.634 62.746 62.100 0.019 0.000 1.141 282 T CB -0.419 68.469 68.868 0.034 0.000 0.868 282 T HN 0.120 nan 8.240 nan 0.000 0.444 283 L N 1.627 122.849 121.223 -0.001 0.000 2.042 283 L HA 0.063 4.404 4.340 0.002 0.000 0.210 283 L C 2.497 179.296 176.870 -0.119 0.000 1.076 283 L CA 2.007 56.801 54.840 -0.078 0.000 0.749 283 L CB -1.240 40.741 42.059 -0.131 0.000 0.893 283 L HN 0.279 nan 8.230 nan 0.000 0.432 284 G N -0.278 108.471 108.800 -0.085 0.000 2.459 284 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 284 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 284 G C 1.592 176.346 174.900 -0.243 0.000 1.183 284 G CA 1.207 46.105 45.100 -0.336 0.000 0.776 284 G HN 0.452 nan 8.290 nan 0.000 0.552 285 L N 0.134 121.264 121.223 -0.155 0.000 2.042 285 L HA -0.130 4.211 4.340 0.002 0.000 0.210 285 L C 3.008 179.777 176.870 -0.168 0.000 1.076 285 L CA 0.688 55.445 54.840 -0.138 0.000 0.749 285 L CB -0.662 41.338 42.059 -0.098 0.000 0.893 285 L HN 0.118 nan 8.230 nan 0.000 0.432 286 V N 0.063 119.867 119.914 -0.183 0.000 2.307 286 V HA -0.261 3.860 4.120 0.002 0.000 0.245 286 V C 2.336 178.345 176.094 -0.142 0.000 1.045 286 V CA 1.727 63.893 62.300 -0.222 0.000 1.024 286 V CB -0.262 31.437 31.823 -0.208 0.000 0.651 286 V HN 0.296 nan 8.190 nan 0.000 0.449 287 I N -0.023 120.473 120.570 -0.122 0.000 2.208 287 I HA -0.265 3.906 4.170 0.002 0.000 0.245 287 I C 2.743 178.807 176.117 -0.089 0.000 1.097 287 I CA 1.801 63.052 61.300 -0.080 0.000 1.363 287 I CB -0.462 37.469 38.000 -0.114 0.000 1.051 287 I HN 0.321 nan 8.210 nan 0.000 0.413 288 S N 0.469 116.089 115.700 -0.133 0.000 2.365 288 S HA -0.238 4.233 4.470 0.002 0.000 0.225 288 S C 2.184 176.732 174.600 -0.086 0.000 1.039 288 S CA 1.671 59.801 58.200 -0.116 0.000 1.033 288 S CB -0.205 62.913 63.200 -0.137 0.000 0.887 288 S HN 0.509 nan 8.310 nan 0.000 0.447 289 A N 0.985 123.745 122.820 -0.100 0.000 1.898 289 A HA 0.023 4.344 4.320 0.002 0.000 0.216 289 A C 2.117 179.668 177.584 -0.055 0.000 1.181 289 A CA 1.561 53.545 52.037 -0.088 0.000 0.620 289 A CB -0.790 18.129 19.000 -0.136 0.000 0.819 289 A HN 0.568 nan 8.150 nan 0.000 0.442 290 L N -0.476 120.722 121.223 -0.041 0.000 2.141 290 L HA 0.159 4.500 4.340 0.002 0.000 0.209 290 L C 1.568 178.436 176.870 -0.004 0.000 1.094 290 L CA 1.223 56.062 54.840 -0.001 0.000 0.763 290 L CB -0.795 41.285 42.059 0.035 0.000 0.908 290 L HN 0.381 nan 8.230 nan 0.000 0.437 302 F N 2.144 122.087 119.950 -0.011 0.000 2.472 302 F HA 0.533 5.061 4.527 0.002 0.000 0.364 302 F C 0.049 175.817 175.800 -0.054 0.000 1.090 302 F CA -0.446 57.546 58.000 -0.013 0.000 1.188 302 F CB 0.776 39.770 39.000 -0.011 0.000 1.105 302 F HN 0.294 nan 8.300 nan 0.000 0.536 303 V N 9.079 128.543 119.914 -0.749 0.000 2.364 303 V HA 0.266 4.387 4.120 0.002 0.000 0.272 303 V C -1.851 173.507 176.094 -1.227 0.000 1.036 303 V CA -1.442 60.356 62.300 -0.835 0.000 0.880 303 V CB 1.152 32.544 31.823 -0.719 0.000 0.991 303 V HN 0.649 nan 8.190 nan 0.000 0.460 304 P HA 0.149 nan 4.420 nan 0.000 0.243 304 P C 0.496 177.642 177.300 -0.256 0.000 1.668 304 P CA -0.153 62.643 63.100 -0.507 0.000 0.898 304 P CB -0.255 31.366 31.700 -0.132 0.000 1.637 305 Y N 0.453 120.662 120.300 -0.152 0.000 2.139 305 Y HA -0.249 4.302 4.550 0.002 0.000 0.282 305 Y C 2.602 178.537 175.900 0.059 0.000 1.179 305 Y CA 1.436 59.551 58.100 0.025 0.000 1.161 305 Y CB -0.837 37.697 38.460 0.124 0.000 0.970 305 Y HN 0.004 nan 8.280 nan 0.000 0.511 306 R N 0.891 121.458 120.500 0.112 0.000 2.237 306 R HA -0.095 4.246 4.340 0.002 0.000 0.219 306 R C 0.938 177.139 176.300 -0.163 0.000 1.080 306 R CA 1.269 57.233 56.100 -0.228 0.000 0.995 306 R CB -0.608 29.548 30.300 -0.240 0.000 0.875 306 R HN 0.212 nan 8.270 nan 0.000 0.462 307 D N -0.751 119.640 120.400 -0.014 0.000 2.371 307 D HA -0.006 4.635 4.640 0.002 0.000 0.221 307 D C -0.110 176.203 176.300 0.022 0.000 0.986 307 D CA 0.903 54.905 54.000 0.003 0.000 0.899 307 D CB 0.191 41.015 40.800 0.041 0.000 0.902 307 D HN 0.308 nan 8.370 nan 0.000 0.530 308 S N -2.615 113.121 115.700 0.061 0.000 2.556 308 S HA 0.509 4.980 4.470 0.002 0.000 0.271 308 S C 1.191 175.905 174.600 0.189 0.000 1.135 308 S CA -0.406 57.858 58.200 0.107 0.000 0.858 308 S CB 1.375 64.646 63.200 0.117 0.000 1.114 308 S HN -0.143 nan 8.310 nan 0.000 0.468 309 V N 1.855 121.892 119.914 0.205 0.000 2.287 309 V HA -0.032 4.090 4.120 0.002 0.000 0.248 309 V C 2.402 178.658 176.094 0.270 0.000 1.053 309 V CA 2.640 65.108 62.300 0.280 0.000 1.027 309 V CB -1.054 30.900 31.823 0.219 0.000 0.646 309 V HN 0.886 nan 8.190 nan 0.000 0.447 310 L N 0.891 122.243 121.223 0.216 0.000 1.989 310 L HA -0.194 4.147 4.340 0.002 0.000 0.211 310 L C 2.886 179.873 176.870 0.194 0.000 1.071 310 L CA 3.401 58.340 54.840 0.164 0.000 0.749 310 L CB -0.901 41.167 42.059 0.015 0.000 0.890 310 L HN 0.667 nan 8.230 nan 0.000 0.431 311 T N -4.453 110.225 114.554 0.207 0.000 2.904 311 T HA -0.221 4.130 4.350 0.002 0.000 0.267 311 T C 1.651 176.576 174.700 0.375 0.000 1.059 311 T CA 0.954 63.210 62.100 0.261 0.000 1.137 311 T CB -0.965 68.023 68.868 0.201 0.000 0.879 311 T HN 0.547 nan 8.240 nan 0.000 0.467 312 W N 1.868 123.247 121.300 0.132 0.000 2.407 312 W HA 0.274 4.935 4.660 0.002 0.000 0.305 312 W C 1.871 178.422 176.519 0.053 0.000 1.196 312 W CA -0.004 57.401 57.345 0.100 0.000 1.311 312 W CB -0.727 28.782 29.460 0.083 0.000 1.135 312 W HN 0.196 nan 8.180 nan 0.000 0.514 313 L N 0.037 121.326 121.223 0.110 0.000 2.131 313 L HA -0.183 4.158 4.340 0.002 0.000 0.210 313 L C 1.978 178.841 176.870 -0.012 0.000 1.092 313 L CA 0.964 55.778 54.840 -0.044 0.000 0.759 313 L CB -0.707 41.365 42.059 0.021 0.000 0.903 313 L HN -0.075 nan 8.230 nan 0.000 0.435 314 L N -0.563 120.710 121.223 0.082 0.000 2.629 314 L HA 0.002 4.343 4.340 0.002 0.000 0.230 314 L C 2.162 179.071 176.870 0.066 0.000 1.151 314 L CA -0.049 54.847 54.840 0.094 0.000 0.924 314 L CB -0.279 41.896 42.059 0.194 0.000 1.137 314 L HN 0.206 nan 8.230 nan 0.000 0.457 315 K N 1.655 122.042 120.400 -0.020 0.000 2.034 315 K HA -0.270 4.051 4.320 0.002 0.000 0.214 315 K C 1.635 178.081 176.600 -0.256 0.000 1.051 315 K CA 2.431 58.551 56.287 -0.278 0.000 0.931 315 K CB -0.046 32.189 32.500 -0.441 0.000 0.715 315 K HN 0.413 nan 8.250 nan 0.000 0.446 316 D N -0.678 119.625 120.400 -0.162 0.000 2.371 316 D HA -0.062 4.579 4.640 0.002 0.000 0.221 316 D C 0.680 176.961 176.300 -0.032 0.000 0.986 316 D CA 0.713 54.650 54.000 -0.105 0.000 0.899 316 D CB 0.207 40.956 40.800 -0.084 0.000 0.902 316 D HN 0.073 nan 8.370 nan 0.000 0.530 317 S N -0.814 114.886 115.700 0.001 0.000 2.650 317 S HA 0.324 4.795 4.470 0.002 0.000 0.240 317 S C 1.108 175.765 174.600 0.095 0.000 1.007 317 S CA -0.457 57.769 58.200 0.043 0.000 0.984 317 S CB 0.405 63.625 63.200 0.034 0.000 0.910 317 S HN 0.222 nan 8.310 nan 0.000 0.509 318 L N 0.762 122.057 121.223 0.121 0.000 3.184 318 L HA 0.423 4.764 4.340 0.002 0.000 0.283 318 L C 0.845 177.861 176.870 0.243 0.000 1.218 318 L CA -0.283 54.690 54.840 0.222 0.000 1.028 318 L CB 0.956 43.222 42.059 0.345 0.000 1.400 318 L HN 0.309 nan 8.230 nan 0.000 0.591 319 G N -1.811 107.079 108.800 0.150 0.000 3.022 319 G HA2 0.580 4.542 3.960 0.002 0.000 0.284 319 G HA3 0.580 4.542 3.960 0.002 0.000 0.284 319 G C 0.278 175.216 174.900 0.063 0.000 1.375 319 G CA 0.030 45.218 45.100 0.147 0.000 0.902 319 G HN 0.131 nan 8.290 nan 0.000 0.538 320 G N 0.586 109.414 108.800 0.047 0.000 2.660 320 G HA2 -0.351 3.610 3.960 0.002 0.000 0.321 320 G HA3 -0.351 3.610 3.960 0.002 0.000 0.321 320 G C 0.771 175.648 174.900 -0.037 0.000 1.246 320 G CA 0.767 45.871 45.100 0.007 0.000 1.000 320 G HN 0.914 nan 8.290 nan 0.000 0.550 321 N N 1.772 120.422 118.700 -0.084 0.000 2.362 321 N HA 0.249 4.990 4.740 0.002 0.000 0.204 321 N C 0.525 175.924 175.510 -0.186 0.000 1.166 321 N CA 0.716 53.629 53.050 -0.228 0.000 0.831 321 N CB 0.358 38.562 38.487 -0.471 0.000 1.008 321 N HN 0.414 nan 8.380 nan 0.000 0.472 322 S N 0.233 115.904 115.700 -0.048 0.000 2.603 322 S HA 0.221 4.692 4.470 0.002 0.000 0.268 322 S C 0.553 175.161 174.600 0.013 0.000 1.317 322 S CA -0.300 57.907 58.200 0.012 0.000 1.012 322 S CB 1.430 64.662 63.200 0.053 0.000 0.926 322 S HN -0.027 nan 8.310 nan 0.000 0.539 323 K N 1.385 121.810 120.400 0.042 0.000 2.203 323 K HA 0.738 5.059 4.320 0.002 0.000 0.251 323 K C -0.544 176.098 176.600 0.070 0.000 0.944 323 K CA -0.846 55.470 56.287 0.049 0.000 0.829 323 K CB 1.978 34.508 32.500 0.050 0.000 1.125 323 K HN 0.735 nan 8.250 nan 0.000 0.430 324 T N 0.830 115.436 114.554 0.087 0.000 2.921 324 T HA 0.680 5.031 4.350 0.002 0.000 0.297 324 T C -1.158 173.619 174.700 0.128 0.000 1.013 324 T CA -0.635 61.542 62.100 0.128 0.000 0.990 324 T CB 1.719 70.705 68.868 0.197 0.000 1.023 324 T HN 0.735 nan 8.240 nan 0.000 0.447 325 A N 3.578 126.476 122.820 0.130 0.000 2.343 325 A HA 0.882 5.203 4.320 0.002 0.000 0.316 325 A C -0.625 177.084 177.584 0.209 0.000 1.104 325 A CA -0.807 51.316 52.037 0.143 0.000 0.768 325 A CB 1.293 20.356 19.000 0.105 0.000 1.213 325 A HN 0.882 nan 8.150 nan 0.000 0.456 326 M N 3.352 123.080 119.600 0.213 0.000 2.321 326 M HA 0.602 5.084 4.480 0.002 0.000 0.315 326 M C -1.869 174.540 176.300 0.182 0.000 1.052 326 M CA -0.572 54.878 55.300 0.249 0.000 0.936 326 M CB 1.752 34.492 32.600 0.234 0.000 1.639 326 M HN 0.365 nan 8.290 nan 0.000 0.433 327 V N 4.385 124.417 119.914 0.197 0.000 2.347 327 V HA 0.641 4.762 4.120 0.002 0.000 0.280 327 V C 0.081 176.263 176.094 0.147 0.000 1.021 327 V CA -0.794 61.607 62.300 0.167 0.000 0.847 327 V CB 0.891 32.832 31.823 0.196 0.000 0.990 327 V HN 0.910 nan 8.190 nan 0.000 0.444 328 A N 3.994 126.851 122.820 0.062 0.000 2.279 328 A HA 0.653 4.974 4.320 0.002 0.000 0.306 328 A C 0.624 178.228 177.584 0.035 0.000 1.300 328 A CA -0.324 51.755 52.037 0.070 0.000 0.925 328 A CB 0.160 19.131 19.000 -0.048 0.000 1.152 328 A HN 0.911 nan 8.150 nan 0.000 0.544 329 T N 0.122 114.717 114.554 0.069 0.000 2.882 329 T HA 0.629 4.980 4.350 0.002 0.000 0.287 329 T C -0.014 174.683 174.700 -0.005 0.000 0.992 329 T CA -0.169 61.949 62.100 0.030 0.000 1.076 329 T CB 0.959 69.850 68.868 0.037 0.000 0.961 329 T HN 1.544 nan 8.240 nan 0.000 0.490 330 V N -0.388 119.509 119.914 -0.028 0.000 2.925 330 V HA 0.798 4.919 4.120 0.002 0.000 0.311 330 V C 0.089 176.153 176.094 -0.049 0.000 1.104 330 V CA -1.108 61.166 62.300 -0.043 0.000 0.954 330 V CB 1.473 33.263 31.823 -0.056 0.000 1.022 330 V HN 1.080 nan 8.190 nan 0.000 0.427 331 S N 3.256 118.928 115.700 -0.046 0.000 2.564 331 S HA 0.484 4.955 4.470 0.002 0.000 0.278 331 S C -1.283 173.301 174.600 -0.027 0.000 1.333 331 S CA -0.629 57.545 58.200 -0.043 0.000 1.048 331 S CB 1.173 64.355 63.200 -0.032 0.000 0.900 331 S HN 0.853 nan 8.310 nan 0.000 0.505 332 P HA 0.232 nan 4.420 nan 0.000 0.245 332 P C -0.137 177.188 177.300 0.042 0.000 1.206 332 P CA 0.150 63.255 63.100 0.008 0.000 0.781 332 P CB -0.095 31.598 31.700 -0.013 0.000 0.994 333 A N 0.011 122.850 122.820 0.032 0.000 2.304 333 A HA 0.612 4.933 4.320 0.002 0.000 0.301 333 A C 1.694 179.328 177.584 0.084 0.000 1.132 333 A CA 0.066 52.134 52.037 0.051 0.000 0.819 333 A CB 0.652 19.668 19.000 0.027 0.000 1.094 333 A HN 0.055 nan 8.150 nan 0.000 0.492 334 A N 1.216 124.094 122.820 0.096 0.000 1.948 334 A HA -0.188 4.133 4.320 0.002 0.000 0.220 334 A C 1.564 179.218 177.584 0.117 0.000 1.177 334 A CA 2.106 54.217 52.037 0.123 0.000 0.636 334 A CB -0.649 18.401 19.000 0.084 0.000 0.815 334 A HN 0.922 nan 8.150 nan 0.000 0.449 335 D N -0.557 119.888 120.400 0.076 0.000 2.351 335 D HA -0.118 4.523 4.640 0.002 0.000 0.216 335 D C 0.479 176.821 176.300 0.069 0.000 0.968 335 D CA 0.921 54.958 54.000 0.062 0.000 0.899 335 D CB -0.499 40.322 40.800 0.036 0.000 0.907 335 D HN 0.395 nan 8.370 nan 0.000 0.514 336 N N -0.668 118.079 118.700 0.079 0.000 2.235 336 N HA -0.013 4.728 4.740 0.002 0.000 0.231 336 N C 0.746 176.302 175.510 0.077 0.000 1.177 336 N CA -0.381 52.704 53.050 0.058 0.000 0.874 336 N CB -0.001 38.496 38.487 0.017 0.000 1.097 336 N HN 0.192 nan 8.380 nan 0.000 0.518 337 Y N 2.303 122.617 120.300 0.023 0.000 2.069 337 Y HA -0.316 4.235 4.550 0.002 0.000 0.278 337 Y C 1.610 177.531 175.900 0.035 0.000 1.175 337 Y CA 2.039 60.159 58.100 0.034 0.000 1.134 337 Y CB 0.081 38.565 38.460 0.040 0.000 0.965 337 Y HN 0.008 nan 8.280 nan 0.000 0.498 338 D N -0.106 120.402 120.400 0.180 0.000 2.092 338 D HA -0.172 4.469 4.640 0.002 0.000 0.193 338 D C 2.080 178.370 176.300 -0.016 0.000 0.994 338 D CA 1.646 55.705 54.000 0.099 0.000 0.828 338 D CB -0.297 40.582 40.800 0.133 0.000 0.963 338 D HN 0.447 nan 8.370 nan 0.000 0.450 339 E N 0.196 120.391 120.200 -0.010 0.000 2.110 339 E HA -0.088 4.263 4.350 0.002 0.000 0.193 339 E C 2.189 178.752 176.600 -0.062 0.000 0.988 339 E CA 0.757 57.141 56.400 -0.027 0.000 0.804 339 E CB -0.535 29.151 29.700 -0.022 0.000 0.745 339 E HN 0.256 nan 8.360 nan 0.000 0.458 340 T N 2.025 116.516 114.554 -0.105 0.000 2.708 340 T HA -0.150 4.201 4.350 0.002 0.000 0.266 340 T C 1.903 176.475 174.700 -0.212 0.000 1.037 340 T CA 1.088 63.101 62.100 -0.145 0.000 1.146 340 T CB -0.316 68.461 68.868 -0.152 0.000 0.865 340 T HN 0.051 nan 8.240 nan 0.000 0.435 341 L N 1.294 122.339 121.223 -0.296 0.000 1.989 341 L HA -0.052 4.290 4.340 0.002 0.000 0.211 341 L C 2.606 179.400 176.870 -0.127 0.000 1.071 341 L CA 2.146 56.828 54.840 -0.263 0.000 0.749 341 L CB -1.263 40.621 42.059 -0.291 0.000 0.890 341 L HN 0.215 nan 8.230 nan 0.000 0.431 342 S N -1.591 114.077 115.700 -0.054 0.000 2.365 342 S HA -0.255 4.216 4.470 0.002 0.000 0.225 342 S C 1.952 176.580 174.600 0.047 0.000 1.039 342 S CA 2.183 60.398 58.200 0.024 0.000 1.033 342 S CB -0.602 62.626 63.200 0.046 0.000 0.887 342 S HN 0.695 nan 8.310 nan 0.000 0.447 343 T N 2.485 117.051 114.554 0.020 0.000 2.777 343 T HA 0.056 4.407 4.350 0.002 0.000 0.266 343 T C 1.748 176.423 174.700 -0.043 0.000 1.040 343 T CA 1.450 63.597 62.100 0.078 0.000 1.141 343 T CB -0.356 68.562 68.868 0.082 0.000 0.868 343 T HN 0.336 nan 8.240 nan 0.000 0.444 344 L N 0.261 121.360 121.223 -0.207 0.000 2.093 344 L HA -0.055 4.286 4.340 0.002 0.000 0.208 344 L C 2.868 179.563 176.870 -0.291 0.000 1.085 344 L CA 1.321 55.918 54.840 -0.405 0.000 0.755 344 L CB -0.442 41.052 42.059 -0.943 0.000 0.904 344 L HN 0.147 nan 8.230 nan 0.000 0.435 345 R N -1.099 119.300 120.500 -0.168 0.000 2.073 345 R HA -0.212 4.129 4.340 0.002 0.000 0.234 345 R C 2.315 178.657 176.300 0.070 0.000 1.134 345 R CA 1.753 57.896 56.100 0.072 0.000 0.952 345 R CB -0.600 29.770 30.300 0.117 0.000 0.850 345 R HN 0.243 nan 8.270 nan 0.000 0.433 346 Y N 1.172 121.417 120.300 -0.092 0.000 2.114 346 Y HA -0.314 4.237 4.550 0.002 0.000 0.282 346 Y C 2.315 178.093 175.900 -0.204 0.000 1.165 346 Y CA 1.797 59.783 58.100 -0.189 0.000 1.148 346 Y CB -0.272 37.965 38.460 -0.372 0.000 0.972 346 Y HN 0.092 nan 8.280 nan 0.000 0.504 347 A N -0.557 122.275 122.820 0.020 0.000 1.930 347 A HA -0.189 4.132 4.320 0.002 0.000 0.217 347 A C 1.906 179.591 177.584 0.169 0.000 1.175 347 A CA 1.854 53.902 52.037 0.019 0.000 0.627 347 A CB -0.905 18.037 19.000 -0.096 0.000 0.815 347 A HN 0.584 nan 8.150 nan 0.000 0.443 348 D N -0.522 120.030 120.400 0.252 0.000 2.144 348 D HA -0.118 4.523 4.640 0.002 0.000 0.200 348 D C 2.161 178.487 176.300 0.044 0.000 0.978 348 D CA 1.120 55.242 54.000 0.203 0.000 0.833 348 D CB -0.150 40.807 40.800 0.261 0.000 0.961 348 D HN 0.398 nan 8.370 nan 0.000 0.470 349 R N -0.288 120.190 120.500 -0.037 0.000 2.115 349 R HA 0.051 4.392 4.340 0.002 0.000 0.230 349 R C 2.128 178.332 176.300 -0.159 0.000 1.111 349 R CA 1.060 57.093 56.100 -0.112 0.000 0.976 349 R CB -0.147 30.050 30.300 -0.171 0.000 0.870 349 R HN 0.143 nan 8.270 nan 0.000 0.445 350 A N 1.308 124.002 122.820 -0.211 0.000 2.119 350 A HA 0.034 4.355 4.320 0.002 0.000 0.216 350 A C 1.423 178.964 177.584 -0.073 0.000 1.152 350 A CA 0.993 52.914 52.037 -0.193 0.000 0.708 350 A CB -0.301 18.541 19.000 -0.263 0.000 0.805 350 A HN 0.295 nan 8.150 nan 0.000 0.460 351 K N 0.000 120.389 120.400 -0.019 0.000 2.780 351 K HA 0.000 4.321 4.320 0.002 0.000 0.191 351 K CA 0.000 56.298 56.287 0.018 0.000 0.838 351 K CB 0.000 32.537 32.500 0.061 0.000 1.064 351 K HN 0.000 nan 8.250 nan 0.000 0.543