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 1rqj_1_B DATA FIRST_RESID 23 DATA SEQUENCE DFPQQLEACV KQANQALSRF IAPLPFQNTP VVETMQYGAL LGGKRLRPFL DATA SEQUENCE VYATGHMFGV STNTLDAPAA AVECIHAYSL IHDDLPAMDD DDLRRGLPTC DATA SEQUENCE HVKFGEANAI LAGDALQTLA FSILSDADMP EVSDRDRISM ISELASASGI DATA SEQUENCE AGMCGGQALD LDAEGKHVPL DALERIHRHK TGALIRAAVR LGALSAGDKG DATA SEQUENCE RRALPVLDKY AESIGLAFQV QDDILDVVGD TATLGKRQGA DQQLGKSTYP DATA SEQUENCE ALLGLEQARK KARDLIDDAR QSLKQLAEQS LDTSALEALA DYIIQRNK 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.364 176.300 0.106 0.000 2.045 23 D CA 0.000 54.046 54.000 0.076 0.000 0.868 23 D CB 0.000 40.819 40.800 0.031 0.000 0.688 24 F N 4.816 124.760 119.950 -0.010 0.000 2.163 24 F HA 0.232 4.760 4.527 0.002 0.000 0.297 24 F C -1.095 174.661 175.800 -0.074 0.000 1.094 24 F CA 0.839 58.821 58.000 -0.030 0.000 1.290 24 F CB -0.675 38.282 39.000 -0.070 0.000 1.017 24 F HN 0.344 nan 8.300 nan 0.000 0.483 25 P HA -0.169 nan 4.420 nan 0.000 0.218 25 P C 1.416 178.595 177.300 -0.202 0.000 1.148 25 P CA 1.441 64.409 63.100 -0.220 0.000 0.822 25 P CB -0.087 31.570 31.700 -0.071 0.000 0.784 26 Q N -0.910 118.814 119.800 -0.126 0.000 2.245 26 Q HA -0.077 4.262 4.340 -0.002 0.000 0.201 26 Q C 2.168 178.104 176.000 -0.107 0.000 0.955 26 Q CA 1.015 56.761 55.803 -0.094 0.000 0.870 26 Q CB -0.374 28.334 28.738 -0.051 0.000 0.945 26 Q HN 0.427 nan 8.270 nan 0.000 0.461 27 Q N 0.372 120.092 119.800 -0.133 0.000 2.050 27 Q HA -0.074 4.265 4.340 -0.002 0.000 0.202 27 Q C 2.321 178.294 176.000 -0.044 0.000 0.980 27 Q CA 0.850 56.611 55.803 -0.071 0.000 0.840 27 Q CB -0.137 28.619 28.738 0.030 0.000 0.898 27 Q HN 0.381 nan 8.270 nan 0.000 0.424 28 L N 0.434 121.483 121.223 -0.290 0.000 2.012 28 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 28 L C 2.530 179.348 176.870 -0.087 0.000 1.073 28 L CA 1.627 56.319 54.840 -0.247 0.000 0.748 28 L CB -0.404 41.326 42.059 -0.548 0.000 0.891 28 L HN 0.308 nan 8.230 nan 0.000 0.431 29 E N 0.166 120.297 120.200 -0.114 0.000 2.107 29 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 29 E C 2.181 178.754 176.600 -0.044 0.000 0.982 29 E CA 1.062 57.424 56.400 -0.064 0.000 0.809 29 E CB -0.007 29.653 29.700 -0.067 0.000 0.756 29 E HN 0.402 nan 8.360 nan 0.000 0.459 30 A N 0.657 123.443 122.820 -0.057 0.000 1.933 30 A HA -0.211 4.107 4.320 -0.002 0.000 0.218 30 A C 2.524 180.062 177.584 -0.077 0.000 1.175 30 A CA 1.405 53.401 52.037 -0.069 0.000 0.628 30 A CB -1.265 17.685 19.000 -0.084 0.000 0.814 30 A HN 0.599 nan 8.150 nan 0.000 0.444 31 C N -1.083 118.193 119.300 -0.040 0.000 2.453 31 C HA -0.042 4.416 4.460 -0.002 0.000 0.277 31 C C 2.649 177.677 174.990 0.063 0.000 1.262 31 C CA 1.259 60.274 59.018 -0.004 0.000 1.718 31 C CB -1.383 26.460 27.740 0.172 0.000 2.031 31 C HN 0.410 nan 8.230 nan 0.000 0.480 32 V N 1.003 120.956 119.914 0.065 0.000 2.324 32 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 32 V C 2.587 178.703 176.094 0.038 0.000 1.060 32 V CA 2.474 64.812 62.300 0.063 0.000 1.042 32 V CB -0.686 31.161 31.823 0.040 0.000 0.650 32 V HN 0.587 nan 8.190 nan 0.000 0.450 33 K N -0.605 119.797 120.400 0.003 0.000 2.062 33 K HA -0.196 4.123 4.320 -0.002 0.000 0.205 33 K C 2.276 178.867 176.600 -0.016 0.000 1.051 33 K CA 1.347 57.628 56.287 -0.011 0.000 0.941 33 K CB -0.202 32.281 32.500 -0.028 0.000 0.719 33 K HN 0.346 nan 8.250 nan 0.000 0.440 34 Q N 0.851 120.624 119.800 -0.045 0.000 2.061 34 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 34 Q C 1.820 177.852 176.000 0.054 0.000 0.984 34 Q CA 2.131 57.894 55.803 -0.067 0.000 0.846 34 Q CB -0.290 28.288 28.738 -0.268 0.000 0.902 34 Q HN 0.307 nan 8.270 nan 0.000 0.421 35 A N 0.173 123.074 122.820 0.135 0.000 1.898 35 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 35 A C 1.912 179.564 177.584 0.113 0.000 1.181 35 A CA 1.509 53.667 52.037 0.202 0.000 0.620 35 A CB -0.673 18.461 19.000 0.224 0.000 0.819 35 A HN 0.461 nan 8.150 nan 0.000 0.442 36 N N -0.245 118.498 118.700 0.072 0.000 2.166 36 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 36 N C 1.872 177.392 175.510 0.016 0.000 1.019 36 N CA 1.588 54.665 53.050 0.044 0.000 0.856 36 N CB -0.454 38.051 38.487 0.030 0.000 0.993 36 N HN 0.773 nan 8.380 nan 0.000 0.426 37 Q N 0.276 120.075 119.800 -0.001 0.000 2.119 37 Q HA -0.020 4.319 4.340 -0.002 0.000 0.201 37 Q C 1.811 177.757 176.000 -0.090 0.000 0.972 37 Q CA 1.418 57.196 55.803 -0.040 0.000 0.847 37 Q CB -0.035 28.677 28.738 -0.044 0.000 0.903 37 Q HN 0.333 nan 8.270 nan 0.000 0.433 38 A N 0.990 123.776 122.820 -0.057 0.000 1.855 38 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 38 A C 2.086 179.568 177.584 -0.169 0.000 1.191 38 A CA 1.187 53.136 52.037 -0.147 0.000 0.613 38 A CB -0.805 18.245 19.000 0.085 0.000 0.829 38 A HN 0.439 nan 8.150 nan 0.000 0.442 39 L N -0.245 121.011 121.223 0.056 0.000 2.012 39 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 39 L C 2.907 179.810 176.870 0.055 0.000 1.073 39 L CA 1.706 56.627 54.840 0.135 0.000 0.748 39 L CB -0.477 41.649 42.059 0.111 0.000 0.891 39 L HN 0.342 nan 8.230 nan 0.000 0.431 40 S N -0.760 114.935 115.700 -0.008 0.000 2.383 40 S HA -0.171 4.297 4.470 -0.002 0.000 0.229 40 S C 2.022 176.584 174.600 -0.064 0.000 1.030 40 S CA 1.092 59.282 58.200 -0.018 0.000 1.002 40 S CB -0.268 62.918 63.200 -0.023 0.000 0.829 40 S HN 0.330 nan 8.310 nan 0.000 0.467 41 R N -0.163 120.224 120.500 -0.189 0.000 2.115 41 R HA 0.013 4.352 4.340 -0.002 0.000 0.230 41 R C 1.697 177.863 176.300 -0.224 0.000 1.111 41 R CA 1.185 57.118 56.100 -0.278 0.000 0.976 41 R CB -0.333 29.671 30.300 -0.493 0.000 0.870 41 R HN 0.476 nan 8.270 nan 0.000 0.445 42 F N -0.362 119.595 119.950 0.013 0.000 2.512 42 F HA 0.047 4.575 4.527 0.002 0.000 0.296 42 F C 1.999 177.804 175.800 0.009 0.000 1.110 42 F CA 0.247 58.252 58.000 0.008 0.000 1.446 42 F CB 0.123 39.125 39.000 0.004 0.000 1.092 42 F HN -0.074 nan 8.300 nan 0.000 0.554 43 I N -0.457 120.207 120.570 0.155 0.000 3.030 43 I HA -0.069 4.099 4.170 -0.002 0.000 0.270 43 I C 2.484 178.639 176.117 0.064 0.000 1.211 43 I CA 0.461 61.822 61.300 0.101 0.000 1.479 43 I CB -0.294 37.753 38.000 0.079 0.000 1.105 43 I HN 0.062 nan 8.210 nan 0.000 0.447 44 A N 2.030 124.875 122.820 0.042 0.000 1.877 44 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 44 A C -0.113 177.483 177.584 0.019 0.000 1.186 44 A CA 1.514 53.562 52.037 0.019 0.000 0.620 44 A CB -1.882 17.115 19.000 -0.004 0.000 0.822 44 A HN 0.280 nan 8.150 nan 0.000 0.443 45 P HA 0.101 nan 4.420 nan 0.000 0.237 45 P C 0.023 177.327 177.300 0.007 0.000 1.178 45 P CA 0.272 63.383 63.100 0.018 0.000 0.766 45 P CB -0.140 31.582 31.700 0.036 0.000 0.876 46 L N 1.924 123.161 121.223 0.022 0.000 2.456 46 L HA 0.161 4.500 4.340 -0.002 0.000 0.272 46 L C -1.622 175.230 176.870 -0.031 0.000 1.189 46 L CA -1.827 53.023 54.840 0.018 0.000 0.846 46 L CB -0.281 41.812 42.059 0.056 0.000 1.111 46 L HN -0.059 nan 8.230 nan 0.000 0.475 47 P HA 0.134 nan 4.420 nan 0.000 0.275 47 P C -0.312 176.872 177.300 -0.193 0.000 1.266 47 P CA -0.324 62.574 63.100 -0.336 0.000 0.793 47 P CB 0.393 31.672 31.700 -0.701 0.000 1.074 48 F N -3.882 116.073 119.950 0.008 0.000 3.074 48 F HA -0.188 4.337 4.527 -0.003 0.000 0.289 48 F C 0.798 176.601 175.800 0.006 0.000 0.863 48 F CA 0.527 58.530 58.000 0.006 0.000 1.121 48 F CB -2.733 36.268 39.000 0.002 0.000 1.169 48 F HN 0.246 nan 8.300 nan 0.000 0.570 49 Q N 1.415 121.275 119.800 0.100 0.000 2.386 49 Q HA 0.047 4.386 4.340 -0.002 0.000 0.282 49 Q C 1.143 177.193 176.000 0.082 0.000 1.050 49 Q CA 0.554 56.401 55.803 0.074 0.000 0.918 49 Q CB 0.194 28.954 28.738 0.036 0.000 1.266 49 Q HN 0.496 nan 8.270 nan 0.000 0.423 50 N N -0.485 118.257 118.700 0.071 0.000 2.725 50 N HA -0.163 4.575 4.740 -0.002 0.000 0.249 50 N C -0.319 175.238 175.510 0.078 0.000 1.103 50 N CA 1.428 54.520 53.050 0.071 0.000 0.707 50 N CB -1.701 36.822 38.487 0.060 0.000 1.043 50 N HN 0.765 nan 8.380 nan 0.000 0.553 51 T N -4.381 110.223 114.554 0.083 0.000 2.942 51 T HA 0.562 4.911 4.350 -0.002 0.000 0.289 51 T C -1.850 172.870 174.700 0.033 0.000 1.044 51 T CA -1.826 60.315 62.100 0.069 0.000 1.023 51 T CB 3.103 72.022 68.868 0.084 0.000 1.123 51 T HN -0.349 nan 8.240 nan 0.000 0.512 52 P HA -0.114 nan 4.420 nan 0.000 0.216 52 P C 1.707 178.925 177.300 -0.138 0.000 1.153 52 P CA 0.504 63.614 63.100 0.016 0.000 0.858 52 P CB -0.085 31.655 31.700 0.066 0.000 0.789 53 V N -0.534 119.319 119.914 -0.102 0.000 2.358 53 V HA -0.166 3.952 4.120 -0.002 0.000 0.246 53 V C 2.155 178.171 176.094 -0.130 0.000 1.047 53 V CA 1.773 63.996 62.300 -0.127 0.000 1.035 53 V CB -0.806 30.962 31.823 -0.092 0.000 0.658 53 V HN -0.102 nan 8.190 nan 0.000 0.452 54 V N 0.007 119.885 119.914 -0.060 0.000 2.548 54 V HA -0.190 3.928 4.120 -0.002 0.000 0.249 54 V C 2.398 178.448 176.094 -0.073 0.000 1.055 54 V CA 2.128 64.415 62.300 -0.022 0.000 1.065 54 V CB -0.691 31.167 31.823 0.059 0.000 0.681 54 V HN 0.629 nan 8.190 nan 0.000 0.462 55 E N 0.005 120.131 120.200 -0.123 0.000 2.150 55 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 55 E C 2.271 178.607 176.600 -0.440 0.000 0.985 55 E CA 1.684 57.995 56.400 -0.148 0.000 0.814 55 E CB -0.217 29.465 29.700 -0.030 0.000 0.752 55 E HN 0.586 nan 8.360 nan 0.000 0.466 56 T N 1.098 115.164 114.554 -0.813 0.000 2.777 56 T HA -0.135 4.213 4.350 -0.002 0.000 0.266 56 T C 1.907 176.457 174.700 -0.249 0.000 1.040 56 T CA 1.076 62.621 62.100 -0.925 0.000 1.141 56 T CB -0.114 68.306 68.868 -0.746 0.000 0.868 56 T HN 0.123 nan 8.240 nan 0.000 0.444 57 M N 0.891 120.403 119.600 -0.145 0.000 2.108 57 M HA -0.157 4.321 4.480 -0.002 0.000 0.261 57 M C 2.558 178.872 176.300 0.025 0.000 1.066 57 M CA 1.693 56.977 55.300 -0.026 0.000 1.107 57 M CB -0.451 32.143 32.600 -0.010 0.000 1.356 57 M HN 0.264 nan 8.290 nan 0.000 0.406 58 Q N -1.071 118.746 119.800 0.028 0.000 2.083 58 Q HA -0.186 4.153 4.340 -0.002 0.000 0.198 58 Q C 1.960 178.034 176.000 0.125 0.000 0.969 58 Q CA 1.552 57.399 55.803 0.072 0.000 0.838 58 Q CB -0.267 28.516 28.738 0.075 0.000 0.900 58 Q HN 0.545 nan 8.270 nan 0.000 0.436 59 Y N 0.658 120.967 120.300 0.014 0.000 2.145 59 Y HA -0.177 4.372 4.550 -0.002 0.000 0.286 59 Y C 2.199 178.144 175.900 0.076 0.000 1.145 59 Y CA 1.814 59.968 58.100 0.091 0.000 1.148 59 Y CB -0.467 38.121 38.460 0.213 0.000 0.981 59 Y HN 0.084 nan 8.280 nan 0.000 0.507 60 G N -0.824 108.118 108.800 0.237 0.000 2.421 60 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.217 60 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.217 60 G C 1.621 176.549 174.900 0.047 0.000 1.143 60 G CA 0.706 45.889 45.100 0.139 0.000 0.784 60 G HN 0.565 nan 8.290 nan 0.000 0.541 61 A N -0.337 122.513 122.820 0.051 0.000 1.997 61 A HA 0.473 4.792 4.320 -0.002 0.000 0.212 61 A C 2.149 179.757 177.584 0.040 0.000 1.178 61 A CA 0.564 52.628 52.037 0.044 0.000 0.698 61 A CB 0.005 19.039 19.000 0.055 0.000 0.842 61 A HN 0.302 nan 8.150 nan 0.000 0.458 62 L N -1.419 119.820 121.223 0.026 0.000 2.642 62 L HA 0.289 4.628 4.340 -0.002 0.000 0.233 62 L C -0.224 176.640 176.870 -0.010 0.000 1.077 62 L CA -0.107 54.746 54.840 0.022 0.000 0.879 62 L CB 0.433 42.512 42.059 0.033 0.000 1.151 62 L HN 0.157 nan 8.230 nan 0.000 0.495 63 L N 1.598 122.780 121.223 -0.067 0.000 2.328 63 L HA 0.544 4.883 4.340 -0.002 0.000 0.280 63 L C 0.546 177.352 176.870 -0.107 0.000 1.111 63 L CA 0.256 55.022 54.840 -0.122 0.000 0.909 63 L CB -0.320 41.573 42.059 -0.278 0.000 1.277 63 L HN 0.200 nan 8.230 nan 0.000 0.433 64 G N 2.061 110.835 108.800 -0.043 0.000 2.756 64 G HA2 0.436 4.394 3.960 -0.002 0.000 0.678 64 G HA3 0.436 4.394 3.960 -0.002 0.000 0.678 64 G C -0.115 174.798 174.900 0.020 0.000 1.349 64 G CA -0.296 44.795 45.100 -0.015 0.000 0.847 64 G HN 1.490 nan 8.290 nan 0.000 0.548 65 G N -1.225 107.604 108.800 0.048 0.000 2.539 65 G HA2 0.336 4.294 3.960 -0.002 0.000 0.686 65 G HA3 0.336 4.294 3.960 -0.002 0.000 0.686 65 G C 0.178 175.140 174.900 0.104 0.000 1.258 65 G CA 0.459 45.616 45.100 0.096 0.000 0.846 65 G HN 1.257 nan 8.290 nan 0.000 0.647 66 K N 0.343 120.825 120.400 0.137 0.000 2.379 66 K HA 0.148 4.467 4.320 -0.002 0.000 0.194 66 K C 1.193 177.874 176.600 0.135 0.000 1.031 66 K CA 0.100 56.466 56.287 0.132 0.000 1.037 66 K CB 0.082 32.690 32.500 0.181 0.000 0.824 66 K HN 0.492 nan 8.250 nan 0.000 0.516 67 R N 0.803 121.388 120.500 0.141 0.000 3.416 67 R HA -0.194 4.144 4.340 -0.002 0.000 0.263 67 R C 0.605 177.008 176.300 0.172 0.000 1.053 67 R CA 0.401 56.586 56.100 0.142 0.000 0.705 67 R CB -2.701 27.692 30.300 0.155 0.000 1.124 67 R HN 0.335 nan 8.270 nan 0.000 0.444 68 L N -0.700 120.614 121.223 0.152 0.000 2.201 68 L HA -0.101 4.237 4.340 -0.002 0.000 0.212 68 L C 2.493 179.456 176.870 0.155 0.000 1.105 68 L CA 1.446 56.405 54.840 0.198 0.000 0.775 68 L CB -0.212 42.013 42.059 0.278 0.000 0.913 68 L HN 0.261 nan 8.230 nan 0.000 0.440 69 R N -0.019 120.480 120.500 -0.002 0.000 2.062 69 R HA -0.076 4.262 4.340 -0.002 0.000 0.226 69 R C -0.265 176.025 176.300 -0.016 0.000 1.125 69 R CA 0.981 57.043 56.100 -0.065 0.000 0.966 69 R CB -1.348 28.828 30.300 -0.207 0.000 0.861 69 R HN 0.249 nan 8.270 nan 0.000 0.433 70 P HA -0.210 nan 4.420 nan 0.000 0.216 70 P C 0.947 178.268 177.300 0.035 0.000 1.153 70 P CA 1.215 64.268 63.100 -0.077 0.000 0.858 70 P CB -0.072 31.670 31.700 0.070 0.000 0.789 71 F N -0.088 119.924 119.950 0.103 0.000 2.091 71 F HA -0.229 4.295 4.527 -0.004 0.000 0.299 71 F C 2.071 177.935 175.800 0.108 0.000 1.103 71 F CA 1.602 59.699 58.000 0.161 0.000 1.228 71 F CB -0.944 38.141 39.000 0.143 0.000 0.984 71 F HN -0.225 nan 8.300 nan 0.000 0.477 72 L N -1.101 120.318 121.223 0.327 0.000 2.046 72 L HA -0.233 4.105 4.340 -0.002 0.000 0.208 72 L C 2.329 179.228 176.870 0.048 0.000 1.077 72 L CA 0.945 55.918 54.840 0.221 0.000 0.747 72 L CB -0.803 41.363 42.059 0.178 0.000 0.896 72 L HN 0.004 nan 8.230 nan 0.000 0.432 73 V N -1.085 118.781 119.914 -0.080 0.000 2.261 73 V HA -0.317 3.801 4.120 -0.002 0.000 0.246 73 V C 2.280 178.230 176.094 -0.240 0.000 1.047 73 V CA 1.837 64.022 62.300 -0.191 0.000 1.015 73 V CB -0.689 30.933 31.823 -0.335 0.000 0.642 73 V HN 0.270 nan 8.190 nan 0.000 0.446 74 Y N 0.743 120.902 120.300 -0.235 0.000 2.145 74 Y HA -0.161 4.388 4.550 -0.001 0.000 0.286 74 Y C 2.543 178.053 175.900 -0.650 0.000 1.145 74 Y CA 1.248 59.024 58.100 -0.540 0.000 1.148 74 Y CB -1.195 36.925 38.460 -0.566 0.000 0.981 74 Y HN 0.195 nan 8.280 nan 0.000 0.507 75 A N -0.841 121.843 122.820 -0.226 0.000 1.930 75 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 75 A C 2.282 179.843 177.584 -0.039 0.000 1.175 75 A CA 2.058 54.016 52.037 -0.133 0.000 0.627 75 A CB -1.095 17.886 19.000 -0.031 0.000 0.815 75 A HN 0.422 nan 8.150 nan 0.000 0.443 76 T N -0.304 114.248 114.554 -0.004 0.000 2.701 76 T HA -0.001 4.348 4.350 -0.002 0.000 0.263 76 T C 2.037 176.838 174.700 0.168 0.000 1.040 76 T CA 1.384 63.528 62.100 0.073 0.000 1.147 76 T CB -0.704 68.237 68.868 0.120 0.000 0.865 76 T HN 0.543 nan 8.240 nan 0.000 0.426 77 G N 0.551 109.430 108.800 0.132 0.000 2.440 77 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 77 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 77 G C 1.243 176.298 174.900 0.258 0.000 1.154 77 G CA 0.764 45.998 45.100 0.222 0.000 0.767 77 G HN 0.624 nan 8.290 nan 0.000 0.552 78 H N -0.361 118.751 119.070 0.069 0.000 2.422 78 H HA 0.002 4.556 4.556 -0.004 0.000 0.298 78 H C 2.752 178.029 175.328 -0.084 0.000 1.098 78 H CA 0.933 56.982 56.048 0.001 0.000 1.315 78 H CB -0.048 29.695 29.762 -0.032 0.000 1.382 78 H HN 0.294 nan 8.280 nan 0.000 0.523 79 M N -0.004 119.544 119.600 -0.086 0.000 2.202 79 M HA -0.184 4.294 4.480 -0.002 0.000 0.262 79 M C 0.818 176.796 176.300 -0.537 0.000 1.063 79 M CA 1.601 56.649 55.300 -0.419 0.000 1.097 79 M CB -0.051 32.096 32.600 -0.756 0.000 1.382 79 M HN 0.231 nan 8.290 nan 0.000 0.413 80 F N -0.852 119.123 119.950 0.041 0.000 2.664 80 F HA 0.357 4.882 4.527 -0.003 0.000 0.303 80 F C 1.508 177.327 175.800 0.032 0.000 1.092 80 F CA 0.280 58.297 58.000 0.028 0.000 1.305 80 F CB 0.026 39.039 39.000 0.022 0.000 1.054 80 F HN 0.295 nan 8.300 nan 0.000 0.565 81 G N 0.678 109.561 108.800 0.139 0.000 2.132 81 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.234 81 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.234 81 G C -0.001 174.969 174.900 0.117 0.000 0.989 81 G CA -0.062 45.093 45.100 0.091 0.000 0.676 81 G HN 0.139 nan 8.290 nan 0.000 0.522 82 V N 1.072 121.094 119.914 0.181 0.000 2.614 82 V HA 0.542 4.661 4.120 -0.002 0.000 0.291 82 V C 1.409 177.617 176.094 0.189 0.000 1.049 82 V CA 0.450 62.849 62.300 0.164 0.000 1.038 82 V CB 1.607 33.530 31.823 0.167 0.000 0.980 82 V HN 0.645 nan 8.190 nan 0.000 0.481 83 S N 3.359 119.138 115.700 0.132 0.000 2.549 83 S HA -0.002 4.466 4.470 -0.002 0.000 0.286 83 S C 1.505 176.221 174.600 0.192 0.000 1.314 83 S CA 0.191 58.464 58.200 0.121 0.000 1.062 83 S CB 0.800 64.046 63.200 0.077 0.000 0.865 83 S HN 0.898 nan 8.310 nan 0.000 0.498 84 T N 4.572 119.258 114.554 0.221 0.000 2.720 84 T HA -0.170 4.178 4.350 -0.002 0.000 0.268 84 T C 1.755 176.585 174.700 0.216 0.000 1.037 84 T CA 2.051 64.322 62.100 0.284 0.000 1.144 84 T CB -0.641 68.323 68.868 0.160 0.000 0.864 84 T HN 0.825 nan 8.240 nan 0.000 0.444 85 N N 0.395 119.174 118.700 0.130 0.000 2.166 85 N HA -0.111 4.627 4.740 -0.002 0.000 0.186 85 N C 1.783 177.373 175.510 0.133 0.000 1.019 85 N CA 1.662 54.778 53.050 0.111 0.000 0.856 85 N CB -0.315 38.210 38.487 0.064 0.000 0.993 85 N HN 0.209 nan 8.380 nan 0.000 0.426 86 T N 0.357 114.984 114.554 0.122 0.000 2.746 86 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 86 T C 1.678 176.444 174.700 0.111 0.000 1.039 86 T CA 0.982 63.146 62.100 0.107 0.000 1.142 86 T CB -0.234 68.686 68.868 0.087 0.000 0.866 86 T HN 0.202 nan 8.240 nan 0.000 0.444 87 L N 0.717 122.025 121.223 0.142 0.000 2.376 87 L HA -0.039 4.300 4.340 -0.002 0.000 0.219 87 L C 2.241 179.138 176.870 0.045 0.000 1.133 87 L CA 0.590 55.476 54.840 0.077 0.000 0.816 87 L CB -0.436 41.696 42.059 0.121 0.000 0.933 87 L HN 0.115 nan 8.230 nan 0.000 0.449 88 D N 0.495 121.032 120.400 0.228 0.000 2.158 88 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 88 D C 2.191 178.644 176.300 0.255 0.000 0.995 88 D CA 1.494 55.654 54.000 0.268 0.000 0.846 88 D CB 0.049 41.007 40.800 0.263 0.000 0.941 88 D HN 0.337 nan 8.370 nan 0.000 0.456 89 A N 1.442 124.388 122.820 0.210 0.000 1.835 89 A HA -0.122 4.196 4.320 -0.002 0.000 0.215 89 A C -0.230 177.303 177.584 -0.085 0.000 1.199 89 A CA 1.912 53.975 52.037 0.044 0.000 0.615 89 A CB -1.653 17.336 19.000 -0.019 0.000 0.838 89 A HN 0.224 nan 8.150 nan 0.000 0.444 90 P HA -0.119 nan 4.420 nan 0.000 0.218 90 P C 1.535 178.737 177.300 -0.163 0.000 1.149 90 P CA 1.916 64.937 63.100 -0.131 0.000 0.817 90 P CB -0.183 31.448 31.700 -0.114 0.000 0.785 91 A N 0.750 123.439 122.820 -0.218 0.000 1.877 91 A HA -0.062 4.256 4.320 -0.002 0.000 0.216 91 A C 2.506 180.029 177.584 -0.101 0.000 1.186 91 A CA 2.270 54.132 52.037 -0.292 0.000 0.620 91 A CB -1.526 17.089 19.000 -0.641 0.000 0.822 91 A HN 0.238 nan 8.150 nan 0.000 0.443 92 A N -0.365 122.461 122.820 0.009 0.000 1.929 92 A HA 0.255 4.574 4.320 -0.002 0.000 0.216 92 A C 2.482 180.049 177.584 -0.028 0.000 1.176 92 A CA 1.839 53.929 52.037 0.088 0.000 0.628 92 A CB -0.922 18.283 19.000 0.341 0.000 0.816 92 A HN 0.994 nan 8.150 nan 0.000 0.444 93 A N -0.741 122.003 122.820 -0.126 0.000 1.902 93 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 93 A C 2.293 179.779 177.584 -0.162 0.000 1.181 93 A CA 1.708 53.626 52.037 -0.198 0.000 0.623 93 A CB -1.052 17.792 19.000 -0.260 0.000 0.818 93 A HN 0.657 nan 8.150 nan 0.000 0.443 94 V N -0.068 119.769 119.914 -0.128 0.000 2.427 94 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 94 V C 2.445 178.518 176.094 -0.034 0.000 1.051 94 V CA 2.783 65.025 62.300 -0.097 0.000 1.048 94 V CB -0.285 31.476 31.823 -0.105 0.000 0.666 94 V HN 0.714 nan 8.190 nan 0.000 0.456 95 E N -0.767 119.427 120.200 -0.011 0.000 2.152 95 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 95 E C 2.099 178.746 176.600 0.078 0.000 0.983 95 E CA 1.782 58.222 56.400 0.067 0.000 0.818 95 E CB -0.607 29.137 29.700 0.073 0.000 0.758 95 E HN 0.712 nan 8.360 nan 0.000 0.467 96 C N 0.360 119.674 119.300 0.024 0.000 2.446 96 C HA -0.057 4.401 4.460 -0.002 0.000 0.277 96 C C 2.387 177.416 174.990 0.064 0.000 1.275 96 C CA 0.256 59.287 59.018 0.021 0.000 1.727 96 C CB -0.808 26.908 27.740 -0.040 0.000 2.010 96 C HN 0.465 nan 8.230 nan 0.000 0.486 97 I N 0.227 120.825 120.570 0.047 0.000 2.202 97 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 97 I C 2.479 178.653 176.117 0.095 0.000 1.091 97 I CA 1.753 63.147 61.300 0.156 0.000 1.368 97 I CB -1.732 36.301 38.000 0.055 0.000 1.058 97 I HN 0.559 nan 8.210 nan 0.000 0.410 98 H N 1.345 120.385 119.070 -0.050 0.000 2.289 98 H HA -0.202 4.352 4.556 -0.003 0.000 0.296 98 H C 2.180 177.454 175.328 -0.089 0.000 1.091 98 H CA 2.022 58.014 56.048 -0.093 0.000 1.274 98 H CB 0.404 30.122 29.762 -0.074 0.000 1.364 98 H HN 0.273 nan 8.280 nan 0.000 0.490 99 A N 0.879 123.624 122.820 -0.125 0.000 1.883 99 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 99 A C 2.374 179.886 177.584 -0.120 0.000 1.186 99 A CA 1.773 53.720 52.037 -0.151 0.000 0.624 99 A CB -1.413 17.579 19.000 -0.012 0.000 0.822 99 A HN 0.787 nan 8.150 nan 0.000 0.444 100 Y N 1.879 122.095 120.300 -0.140 0.000 2.181 100 Y HA -0.192 4.356 4.550 -0.003 0.000 0.288 100 Y C 2.571 178.333 175.900 -0.230 0.000 1.146 100 Y CA 1.735 59.715 58.100 -0.201 0.000 1.164 100 Y CB -0.964 37.367 38.460 -0.215 0.000 0.982 100 Y HN 0.370 nan 8.280 nan 0.000 0.515 101 S N 0.826 115.942 115.700 -0.974 0.000 2.382 101 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 101 S C 1.951 176.310 174.600 -0.401 0.000 1.027 101 S CA 1.567 59.233 58.200 -0.889 0.000 0.991 101 S CB -1.136 61.716 63.200 -0.579 0.000 0.823 101 S HN 0.580 nan 8.310 nan 0.000 0.469 102 L N 0.589 121.618 121.223 -0.323 0.000 2.056 102 L HA 0.028 4.367 4.340 -0.002 0.000 0.207 102 L C 2.664 179.503 176.870 -0.052 0.000 1.078 102 L CA 1.203 55.934 54.840 -0.182 0.000 0.749 102 L CB -0.683 41.239 42.059 -0.229 0.000 0.901 102 L HN 0.303 nan 8.230 nan 0.000 0.433 103 I N -0.706 119.853 120.570 -0.019 0.000 2.208 103 I HA -0.341 3.828 4.170 -0.002 0.000 0.245 103 I C 2.471 178.715 176.117 0.212 0.000 1.097 103 I CA 1.542 62.916 61.300 0.125 0.000 1.363 103 I CB -0.449 37.647 38.000 0.160 0.000 1.051 103 I HN 0.310 nan 8.210 nan 0.000 0.413 104 H N -0.695 118.373 119.070 -0.004 0.000 2.436 104 H HA -0.160 4.395 4.556 -0.002 0.000 0.294 104 H C 1.763 177.063 175.328 -0.046 0.000 1.048 104 H CA 1.119 57.166 56.048 -0.002 0.000 1.353 104 H CB 0.118 29.907 29.762 0.044 0.000 1.414 104 H HN 0.343 nan 8.280 nan 0.000 0.536 105 D N 0.494 120.927 120.400 0.054 0.000 2.144 105 D HA -0.143 4.495 4.640 -0.002 0.000 0.199 105 D C 1.425 177.723 176.300 -0.004 0.000 0.984 105 D CA 1.123 55.125 54.000 0.003 0.000 0.834 105 D CB 0.039 40.821 40.800 -0.029 0.000 0.955 105 D HN 0.213 nan 8.370 nan 0.000 0.465 106 D N -0.347 120.060 120.400 0.012 0.000 2.347 106 D HA 0.013 4.651 4.640 -0.002 0.000 0.215 106 D C 0.454 176.650 176.300 -0.173 0.000 0.976 106 D CA 0.078 54.086 54.000 0.014 0.000 0.884 106 D CB -0.007 40.874 40.800 0.137 0.000 0.915 106 D HN 0.334 nan 8.370 nan 0.000 0.526 107 L N 1.240 122.320 121.223 -0.239 0.000 2.506 107 L HA -0.010 4.328 4.340 -0.002 0.000 0.281 107 L C -1.020 175.643 176.870 -0.344 0.000 1.228 107 L CA -1.104 53.471 54.840 -0.442 0.000 0.850 107 L CB 0.217 42.134 42.059 -0.236 0.000 1.110 107 L HN -0.195 nan 8.230 nan 0.000 0.496 108 P HA -0.249 nan 4.420 nan 0.000 0.217 108 P C 1.106 178.356 177.300 -0.083 0.000 1.151 108 P CA 1.778 64.795 63.100 -0.138 0.000 0.849 108 P CB 0.180 31.839 31.700 -0.069 0.000 0.787 109 A N -2.522 120.245 122.820 -0.088 0.000 2.066 109 A HA -0.077 4.241 4.320 -0.002 0.000 0.218 109 A C 1.823 179.378 177.584 -0.047 0.000 1.157 109 A CA 1.206 53.210 52.037 -0.056 0.000 0.670 109 A CB -0.803 18.164 19.000 -0.055 0.000 0.804 109 A HN 0.051 nan 8.150 nan 0.000 0.453 110 M N -0.795 118.768 119.600 -0.062 0.000 1.849 110 M HA 0.132 4.611 4.480 -0.002 0.000 0.165 110 M C 0.581 176.864 176.300 -0.028 0.000 1.445 110 M CA 0.711 55.988 55.300 -0.039 0.000 1.213 110 M CB -1.282 31.295 32.600 -0.038 0.000 0.818 110 M HN 0.117 nan 8.290 nan 0.000 0.502 111 D N -0.052 120.333 120.400 -0.026 0.000 2.350 111 D HA 0.035 4.674 4.640 -0.002 0.000 0.213 111 D C -0.354 175.946 176.300 0.001 0.000 1.031 111 D CA 0.368 54.365 54.000 -0.005 0.000 0.861 111 D CB -0.204 40.600 40.800 0.007 0.000 0.926 111 D HN 0.397 nan 8.370 nan 0.000 0.520 112 D N 1.553 121.939 120.400 -0.024 0.000 2.735 112 D HA -0.163 4.476 4.640 -0.002 0.000 0.235 112 D C -1.108 175.239 176.300 0.078 0.000 1.175 112 D CA 0.582 54.584 54.000 0.004 0.000 0.683 112 D CB -0.696 40.112 40.800 0.013 0.000 1.008 112 D HN 0.106 nan 8.370 nan 0.000 0.416 113 D N 0.151 120.625 120.400 0.123 0.000 2.185 113 D HA 0.187 4.825 4.640 -0.002 0.000 0.247 113 D C 1.025 177.466 176.300 0.234 0.000 1.027 113 D CA -0.429 53.657 54.000 0.144 0.000 0.861 113 D CB 1.241 42.101 40.800 0.100 0.000 1.202 113 D HN 0.303 nan 8.370 nan 0.000 0.453 114 D N 1.450 121.927 120.400 0.128 0.000 2.379 114 D HA 0.060 4.699 4.640 -0.002 0.000 0.208 114 D C 0.329 176.655 176.300 0.044 0.000 1.065 114 D CA 0.086 54.120 54.000 0.058 0.000 0.848 114 D CB 0.705 41.515 40.800 0.016 0.000 0.949 114 D HN 0.171 nan 8.370 nan 0.000 0.509 115 L N 0.333 121.594 121.223 0.064 0.000 2.385 115 L HA 0.555 4.893 4.340 -0.002 0.000 0.273 115 L C -0.693 176.216 176.870 0.065 0.000 0.990 115 L CA -0.800 54.074 54.840 0.056 0.000 0.821 115 L CB 2.599 44.682 42.059 0.039 0.000 1.279 115 L HN -0.126 nan 8.230 nan 0.000 0.412 116 R N 2.764 123.303 120.500 0.065 0.000 2.566 116 R HA 0.432 4.770 4.340 -0.002 0.000 0.271 116 R C -0.549 175.768 176.300 0.028 0.000 1.071 116 R CA -0.624 55.507 56.100 0.051 0.000 0.915 116 R CB 1.449 31.787 30.300 0.062 0.000 1.228 116 R HN 0.626 nan 8.270 nan 0.000 0.449 117 R N 2.279 122.791 120.500 0.020 0.000 3.627 117 R HA -0.232 4.107 4.340 -0.002 0.000 0.281 117 R C 0.699 176.996 176.300 -0.005 0.000 1.140 117 R CA 1.097 57.200 56.100 0.004 0.000 0.761 117 R CB -1.727 28.562 30.300 -0.017 0.000 1.181 117 R HN 1.166 nan 8.270 nan 0.000 0.472 118 G N -1.278 107.528 108.800 0.009 0.000 2.179 118 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 118 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 118 G C 0.119 175.028 174.900 0.016 0.000 0.977 118 G CA 0.456 45.562 45.100 0.010 0.000 0.641 118 G HN 0.265 nan 8.290 nan 0.000 0.533 119 L N -0.111 121.126 121.223 0.023 0.000 2.301 119 L HA 0.574 4.913 4.340 -0.002 0.000 0.264 119 L C -2.310 174.621 176.870 0.102 0.000 1.016 119 L CA -2.813 52.063 54.840 0.060 0.000 0.821 119 L CB 1.960 44.039 42.059 0.033 0.000 1.346 119 L HN -0.221 nan 8.230 nan 0.000 0.429 120 P HA 0.015 nan 4.420 nan 0.000 0.264 120 P C -0.450 176.956 177.300 0.177 0.000 1.193 120 P CA -0.176 62.974 63.100 0.085 0.000 0.763 120 P CB 0.248 31.954 31.700 0.011 0.000 0.810 121 T N 0.196 114.815 114.554 0.109 0.000 2.855 121 T HA -0.036 4.312 4.350 -0.002 0.000 0.314 121 T C 1.313 176.134 174.700 0.202 0.000 1.077 121 T CA -0.424 61.792 62.100 0.192 0.000 1.095 121 T CB -0.255 68.743 68.868 0.216 0.000 0.987 121 T HN 0.411 nan 8.240 nan 0.000 0.546 122 C N 1.750 121.250 119.300 0.334 0.000 2.403 122 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 122 C C 2.553 177.705 174.990 0.270 0.000 1.248 122 C CA 1.451 60.682 59.018 0.355 0.000 1.762 122 C CB -2.004 25.936 27.740 0.333 0.000 2.014 122 C HN 1.190 nan 8.230 nan 0.000 0.486 123 H N -0.769 118.390 119.070 0.148 0.000 2.470 123 H HA 0.039 4.593 4.556 -0.002 0.000 0.289 123 H C 1.752 177.113 175.328 0.055 0.000 1.033 123 H CA 1.519 57.627 56.048 0.100 0.000 1.331 123 H CB -0.428 29.377 29.762 0.072 0.000 1.414 123 H HN 0.207 nan 8.280 nan 0.000 0.545 124 V N 0.956 120.499 119.914 -0.619 0.000 2.323 124 V HA -0.170 3.948 4.120 -0.002 0.000 0.244 124 V C 2.566 178.504 176.094 -0.260 0.000 1.041 124 V CA 1.772 63.811 62.300 -0.434 0.000 1.025 124 V CB -0.369 31.216 31.823 -0.397 0.000 0.656 124 V HN 0.313 nan 8.190 nan 0.000 0.451 125 K N -0.519 119.709 120.400 -0.286 0.000 2.057 125 K HA -0.057 4.262 4.320 -0.002 0.000 0.206 125 K C 1.727 177.940 176.600 -0.646 0.000 1.050 125 K CA 1.806 57.762 56.287 -0.553 0.000 0.935 125 K CB -0.222 31.729 32.500 -0.915 0.000 0.715 125 K HN 0.529 nan 8.250 nan 0.000 0.439 126 F N -0.702 119.151 119.950 -0.162 0.000 2.706 126 F HA 0.281 4.805 4.527 -0.005 0.000 0.313 126 F C 0.834 176.604 175.800 -0.051 0.000 1.096 126 F CA 0.215 58.148 58.000 -0.110 0.000 1.219 126 F CB 0.889 39.821 39.000 -0.115 0.000 1.051 126 F HN 0.089 nan 8.300 nan 0.000 0.568 127 G N 0.812 109.675 108.800 0.104 0.000 2.690 127 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.686 127 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.686 127 G C 0.287 175.272 174.900 0.142 0.000 1.277 127 G CA -0.455 44.702 45.100 0.095 0.000 0.799 127 G HN 0.224 nan 8.290 nan 0.000 0.613 128 E N 0.230 120.507 120.200 0.129 0.000 2.077 128 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 128 E C 2.948 179.591 176.600 0.070 0.000 0.989 128 E CA 1.704 58.173 56.400 0.115 0.000 0.800 128 E CB -0.109 29.632 29.700 0.068 0.000 0.746 128 E HN 0.832 nan 8.360 nan 0.000 0.452 129 A N 1.309 124.161 122.820 0.053 0.000 1.877 129 A HA -0.228 4.091 4.320 -0.002 0.000 0.216 129 A C 1.797 179.405 177.584 0.039 0.000 1.186 129 A CA 1.752 53.808 52.037 0.031 0.000 0.620 129 A CB -0.707 18.304 19.000 0.019 0.000 0.822 129 A HN 0.208 nan 8.150 nan 0.000 0.443 130 N N -0.133 118.601 118.700 0.056 0.000 2.166 130 N HA -0.072 4.667 4.740 -0.002 0.000 0.186 130 N C 1.903 177.446 175.510 0.055 0.000 1.019 130 N CA 1.061 54.135 53.050 0.040 0.000 0.856 130 N CB -0.214 38.312 38.487 0.065 0.000 0.993 130 N HN 0.509 nan 8.380 nan 0.000 0.426 131 A N 0.918 123.807 122.820 0.115 0.000 1.898 131 A HA -0.066 4.252 4.320 -0.002 0.000 0.216 131 A C 2.109 179.812 177.584 0.198 0.000 1.181 131 A CA 0.901 53.036 52.037 0.163 0.000 0.620 131 A CB -0.557 18.574 19.000 0.218 0.000 0.819 131 A HN 0.175 nan 8.150 nan 0.000 0.442 132 I N -0.255 120.386 120.570 0.118 0.000 2.127 132 I HA -0.279 3.890 4.170 -0.002 0.000 0.241 132 I C 2.420 178.680 176.117 0.237 0.000 1.075 132 I CA 1.286 62.645 61.300 0.097 0.000 1.334 132 I CB -0.272 37.705 38.000 -0.039 0.000 1.040 132 I HN 0.293 nan 8.210 nan 0.000 0.405 133 L N 0.103 121.393 121.223 0.111 0.000 2.093 133 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 133 L C 2.799 179.707 176.870 0.063 0.000 1.085 133 L CA 1.210 56.089 54.840 0.066 0.000 0.755 133 L CB -0.693 41.372 42.059 0.011 0.000 0.904 133 L HN 0.252 nan 8.230 nan 0.000 0.435 134 A N 0.304 123.162 122.820 0.063 0.000 1.902 134 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 134 A C 2.392 180.005 177.584 0.049 0.000 1.181 134 A CA 1.680 53.735 52.037 0.030 0.000 0.623 134 A CB -1.193 17.804 19.000 -0.005 0.000 0.818 134 A HN 0.433 nan 8.150 nan 0.000 0.443 135 G N -0.147 108.721 108.800 0.112 0.000 2.418 135 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.217 135 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.217 135 G C 1.133 175.931 174.900 -0.170 0.000 1.158 135 G CA 1.246 46.333 45.100 -0.021 0.000 0.771 135 G HN 0.446 nan 8.290 nan 0.000 0.545 136 D N 1.025 121.409 120.400 -0.026 0.000 2.104 136 D HA -0.053 4.585 4.640 -0.002 0.000 0.194 136 D C 2.781 179.006 176.300 -0.125 0.000 0.994 136 D CA 1.391 55.335 54.000 -0.092 0.000 0.830 136 D CB -0.455 40.362 40.800 0.029 0.000 0.959 136 D HN 0.318 nan 8.370 nan 0.000 0.452 137 A N 0.101 122.889 122.820 -0.055 0.000 2.014 137 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 137 A C 2.322 179.880 177.584 -0.043 0.000 1.163 137 A CA 0.548 52.565 52.037 -0.032 0.000 0.652 137 A CB -0.517 18.481 19.000 -0.002 0.000 0.808 137 A HN 0.189 nan 8.150 nan 0.000 0.449 138 L N -0.975 120.215 121.223 -0.056 0.000 2.109 138 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 138 L C 2.833 179.648 176.870 -0.092 0.000 1.086 138 L CA 1.483 56.302 54.840 -0.035 0.000 0.760 138 L CB -0.361 41.715 42.059 0.028 0.000 0.910 138 L HN 0.579 nan 8.230 nan 0.000 0.437 139 Q N -0.291 119.360 119.800 -0.249 0.000 2.084 139 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 139 Q C 1.973 177.935 176.000 -0.063 0.000 0.978 139 Q CA 2.291 57.913 55.803 -0.301 0.000 0.844 139 Q CB 0.026 28.339 28.738 -0.708 0.000 0.898 139 Q HN 0.425 nan 8.270 nan 0.000 0.426 140 T N 1.652 116.193 114.554 -0.023 0.000 2.777 140 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 140 T C 1.715 176.450 174.700 0.058 0.000 1.040 140 T CA 1.099 63.251 62.100 0.087 0.000 1.141 140 T CB -0.282 68.603 68.868 0.029 0.000 0.868 140 T HN 0.243 nan 8.240 nan 0.000 0.444 141 L N 1.703 122.917 121.223 -0.015 0.000 2.079 141 L HA 0.048 4.386 4.340 -0.002 0.000 0.210 141 L C 2.565 179.363 176.870 -0.120 0.000 1.081 141 L CA 1.717 56.534 54.840 -0.039 0.000 0.752 141 L CB -1.062 40.984 42.059 -0.020 0.000 0.896 141 L HN 0.226 nan 8.230 nan 0.000 0.433 142 A N -0.822 121.875 122.820 -0.206 0.000 1.908 142 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 142 A C 2.094 179.409 177.584 -0.449 0.000 1.181 142 A CA 2.177 53.982 52.037 -0.388 0.000 0.627 142 A CB -1.098 17.566 19.000 -0.560 0.000 0.818 142 A HN 0.519 nan 8.150 nan 0.000 0.445 143 F N -0.129 119.768 119.950 -0.088 0.000 2.416 143 F HA -0.036 4.490 4.527 -0.001 0.000 0.296 143 F C 2.734 178.478 175.800 -0.092 0.000 1.099 143 F CA 0.985 58.935 58.000 -0.083 0.000 1.427 143 F CB -0.174 38.786 39.000 -0.066 0.000 1.079 143 F HN 0.100 nan 8.300 nan 0.000 0.536 144 S N 0.782 116.507 115.700 0.042 0.000 2.356 144 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 144 S C 2.095 176.628 174.600 -0.112 0.000 1.032 144 S CA 1.226 59.416 58.200 -0.017 0.000 1.005 144 S CB -0.434 62.756 63.200 -0.017 0.000 0.867 144 S HN 0.254 nan 8.310 nan 0.000 0.449 145 I N 1.362 121.792 120.570 -0.234 0.000 2.127 145 I HA -0.212 3.957 4.170 -0.002 0.000 0.241 145 I C 2.096 178.026 176.117 -0.311 0.000 1.075 145 I CA 1.282 62.305 61.300 -0.462 0.000 1.334 145 I CB -0.377 37.210 38.000 -0.689 0.000 1.040 145 I HN 0.231 nan 8.210 nan 0.000 0.405 146 L N 0.295 121.393 121.223 -0.209 0.000 2.201 146 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 146 L C 2.662 179.499 176.870 -0.055 0.000 1.105 146 L CA 1.562 56.330 54.840 -0.120 0.000 0.775 146 L CB -0.516 41.498 42.059 -0.074 0.000 0.913 146 L HN 0.401 nan 8.230 nan 0.000 0.440 147 S N -2.211 113.471 115.700 -0.030 0.000 2.458 147 S HA -0.042 4.427 4.470 -0.002 0.000 0.223 147 S C 1.242 175.830 174.600 -0.020 0.000 1.019 147 S CA 0.548 58.743 58.200 -0.007 0.000 0.937 147 S CB 0.064 63.274 63.200 0.017 0.000 0.788 147 S HN 0.351 nan 8.310 nan 0.000 0.511 148 D N 1.506 121.881 120.400 -0.042 0.000 2.455 148 D HA 0.406 5.045 4.640 -0.002 0.000 0.228 148 D C 0.778 177.073 176.300 -0.008 0.000 1.070 148 D CA 0.431 54.419 54.000 -0.021 0.000 0.881 148 D CB 0.116 40.908 40.800 -0.013 0.000 1.087 148 D HN 0.492 nan 8.370 nan 0.000 0.498 149 A N 1.157 123.946 122.820 -0.052 0.000 2.445 149 A HA 0.100 4.419 4.320 -0.002 0.000 0.242 149 A C 0.127 177.747 177.584 0.060 0.000 1.075 149 A CA -0.114 51.935 52.037 0.021 0.000 0.777 149 A CB 0.231 19.172 19.000 -0.097 0.000 1.013 149 A HN -0.113 nan 8.150 nan 0.000 0.493 150 D N 1.399 121.866 120.400 0.111 0.000 2.434 150 D HA 0.243 4.881 4.640 -0.002 0.000 0.252 150 D C -0.268 176.079 176.300 0.079 0.000 1.185 150 D CA 0.941 54.990 54.000 0.082 0.000 0.886 150 D CB -0.012 40.838 40.800 0.084 0.000 1.148 150 D HN 0.359 nan 8.370 nan 0.000 0.483 151 M N 5.607 125.238 119.600 0.051 0.000 2.067 151 M HA 0.176 4.655 4.480 -0.002 0.000 0.214 151 M C -1.858 174.464 176.300 0.035 0.000 0.891 151 M CA -1.597 53.730 55.300 0.045 0.000 0.697 151 M CB 1.988 34.604 32.600 0.027 0.000 1.616 151 M HN 0.141 nan 8.290 nan 0.000 0.354 152 P HA -0.226 nan 4.420 nan 0.000 0.217 152 P C 0.577 177.893 177.300 0.026 0.000 1.158 152 P CA 1.680 64.799 63.100 0.031 0.000 0.887 152 P CB 0.138 31.858 31.700 0.033 0.000 0.792 153 E N -1.232 118.986 120.200 0.029 0.000 2.511 153 E HA 0.039 4.387 4.350 -0.002 0.000 0.196 153 E C -0.035 176.574 176.600 0.014 0.000 1.066 153 E CA 0.323 56.737 56.400 0.024 0.000 0.871 153 E CB 0.037 29.757 29.700 0.033 0.000 0.863 153 E HN 0.130 nan 8.360 nan 0.000 0.520 154 V N 2.369 122.290 119.914 0.012 0.000 2.378 154 V HA 0.090 4.208 4.120 -0.002 0.000 0.288 154 V C 0.335 176.429 176.094 0.000 0.000 1.016 154 V CA -0.863 61.439 62.300 0.003 0.000 0.840 154 V CB 1.524 33.348 31.823 0.003 0.000 0.994 154 V HN 0.163 nan 8.190 nan 0.000 0.431 155 S N 2.326 118.023 115.700 -0.004 0.000 2.584 155 S HA 0.103 4.571 4.470 -0.002 0.000 0.270 155 S C 0.783 175.380 174.600 -0.005 0.000 1.346 155 S CA -0.288 57.909 58.200 -0.004 0.000 1.018 155 S CB 0.841 64.037 63.200 -0.007 0.000 0.899 155 S HN 0.668 nan 8.310 nan 0.000 0.542 156 D N 0.912 121.310 120.400 -0.004 0.000 2.123 156 D HA -0.093 4.546 4.640 -0.002 0.000 0.196 156 D C 2.032 178.329 176.300 -0.005 0.000 0.992 156 D CA 1.266 55.264 54.000 -0.004 0.000 0.833 156 D CB -0.292 40.506 40.800 -0.003 0.000 0.954 156 D HN 0.614 nan 8.370 nan 0.000 0.455 157 R N 0.684 121.180 120.500 -0.007 0.000 2.083 157 R HA -0.118 4.221 4.340 -0.002 0.000 0.237 157 R C 1.393 177.687 176.300 -0.011 0.000 1.137 157 R CA 1.498 57.593 56.100 -0.009 0.000 0.951 157 R CB -0.240 30.053 30.300 -0.010 0.000 0.851 157 R HN 0.095 nan 8.270 nan 0.000 0.434 158 D N -0.840 119.551 120.400 -0.014 0.000 2.183 158 D HA -0.110 4.529 4.640 -0.002 0.000 0.203 158 D C 1.780 178.071 176.300 -0.014 0.000 0.969 158 D CA 0.761 54.750 54.000 -0.019 0.000 0.842 158 D CB -0.211 40.574 40.800 -0.025 0.000 0.957 158 D HN 0.237 nan 8.370 nan 0.000 0.484 159 R N 0.585 121.079 120.500 -0.010 0.000 2.081 159 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 159 R C 2.295 178.596 176.300 0.001 0.000 1.131 159 R CA 0.876 56.971 56.100 -0.007 0.000 0.960 159 R CB -0.263 30.034 30.300 -0.005 0.000 0.856 159 R HN 0.134 nan 8.270 nan 0.000 0.436 160 I N 0.292 120.863 120.570 0.000 0.000 2.226 160 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 160 I C 2.324 178.446 176.117 0.007 0.000 1.100 160 I CA 1.153 62.455 61.300 0.004 0.000 1.374 160 I CB -0.186 37.813 38.000 -0.002 0.000 1.057 160 I HN 0.158 nan 8.210 nan 0.000 0.413 161 S N 0.332 116.031 115.700 -0.001 0.000 2.383 161 S HA -0.174 4.295 4.470 -0.002 0.000 0.229 161 S C 2.020 176.622 174.600 0.004 0.000 1.030 161 S CA 1.450 59.648 58.200 -0.002 0.000 1.002 161 S CB -0.189 63.003 63.200 -0.013 0.000 0.829 161 S HN 0.338 nan 8.310 nan 0.000 0.467 162 M N 0.242 119.844 119.600 0.002 0.000 2.132 162 M HA -0.013 4.465 4.480 -0.002 0.000 0.263 162 M C 1.902 178.221 176.300 0.033 0.000 1.065 162 M CA 1.327 56.628 55.300 0.001 0.000 1.122 162 M CB -0.484 32.106 32.600 -0.016 0.000 1.365 162 M HN 0.270 nan 8.290 nan 0.000 0.411 163 I N -0.771 119.834 120.570 0.059 0.000 2.252 163 I HA -0.277 3.891 4.170 -0.002 0.000 0.245 163 I C 2.740 178.944 176.117 0.145 0.000 1.102 163 I CA 1.185 62.572 61.300 0.145 0.000 1.385 163 I CB -0.457 37.621 38.000 0.130 0.000 1.064 163 I HN 0.295 nan 8.210 nan 0.000 0.414 164 S N 0.589 116.329 115.700 0.067 0.000 2.359 164 S HA -0.276 4.193 4.470 -0.002 0.000 0.224 164 S C 2.034 176.670 174.600 0.060 0.000 1.035 164 S CA 2.100 60.328 58.200 0.046 0.000 1.018 164 S CB -0.225 62.986 63.200 0.018 0.000 0.876 164 S HN 0.467 nan 8.310 nan 0.000 0.448 165 E N 0.790 121.018 120.200 0.048 0.000 2.051 165 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 165 E C 1.916 178.551 176.600 0.058 0.000 0.991 165 E CA 1.291 57.712 56.400 0.037 0.000 0.799 165 E CB -0.768 28.940 29.700 0.014 0.000 0.748 165 E HN 0.462 nan 8.360 nan 0.000 0.449 166 L N 0.263 121.536 121.223 0.083 0.000 2.056 166 L HA 0.048 4.386 4.340 -0.002 0.000 0.207 166 L C 2.243 179.239 176.870 0.210 0.000 1.078 166 L CA 2.175 57.066 54.840 0.085 0.000 0.749 166 L CB -1.160 40.895 42.059 -0.007 0.000 0.901 166 L HN 0.218 nan 8.230 nan 0.000 0.433 167 A N -0.899 122.124 122.820 0.338 0.000 1.877 167 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 167 A C 2.474 180.144 177.584 0.145 0.000 1.186 167 A CA 2.308 54.520 52.037 0.292 0.000 0.620 167 A CB -1.180 17.862 19.000 0.071 0.000 0.822 167 A HN 0.636 nan 8.150 nan 0.000 0.443 168 S N 0.162 115.916 115.700 0.091 0.000 2.383 168 S HA 0.056 4.525 4.470 -0.002 0.000 0.227 168 S C 2.073 176.711 174.600 0.063 0.000 1.026 168 S CA 1.286 59.522 58.200 0.061 0.000 0.981 168 S CB -0.687 62.535 63.200 0.037 0.000 0.818 168 S HN 0.924 nan 8.310 nan 0.000 0.472 169 A N 1.428 124.284 122.820 0.059 0.000 1.972 169 A HA 0.063 4.381 4.320 -0.002 0.000 0.219 169 A C 2.327 179.948 177.584 0.062 0.000 1.169 169 A CA 1.696 53.756 52.037 0.038 0.000 0.635 169 A CB -0.767 18.242 19.000 0.016 0.000 0.810 169 A HN 0.566 nan 8.150 nan 0.000 0.446 170 S N -1.036 114.728 115.700 0.107 0.000 2.492 170 S HA 0.276 4.745 4.470 -0.002 0.000 0.218 170 S C 1.317 176.014 174.600 0.161 0.000 1.016 170 S CA 0.256 58.542 58.200 0.144 0.000 0.916 170 S CB 0.111 63.438 63.200 0.210 0.000 0.791 170 S HN 0.732 nan 8.310 nan 0.000 0.513 171 G N 1.166 110.049 108.800 0.138 0.000 2.714 171 G HA2 0.413 4.372 3.960 -0.002 0.000 0.197 171 G HA3 0.413 4.372 3.960 -0.002 0.000 0.197 171 G C 0.736 175.701 174.900 0.109 0.000 1.449 171 G CA -0.491 44.682 45.100 0.122 0.000 1.065 171 G HN 0.178 nan 8.290 nan 0.000 0.575 172 I N 0.539 121.162 120.570 0.089 0.000 2.493 172 I HA 0.003 4.172 4.170 -0.002 0.000 0.254 172 I C 2.642 178.826 176.117 0.112 0.000 1.160 172 I CA 1.529 62.880 61.300 0.084 0.000 1.445 172 I CB -0.007 38.028 38.000 0.057 0.000 1.086 172 I HN 0.311 nan 8.210 nan 0.000 0.433 173 A N -0.649 122.238 122.820 0.111 0.000 2.238 173 A HA 0.520 4.839 4.320 -0.002 0.000 0.208 173 A C 1.395 179.077 177.584 0.164 0.000 1.177 173 A CA 0.796 52.917 52.037 0.140 0.000 0.804 173 A CB -0.871 18.179 19.000 0.084 0.000 0.823 173 A HN 0.493 nan 8.150 nan 0.000 0.482 174 G N -2.151 106.745 108.800 0.160 0.000 3.433 174 G HA2 0.302 4.261 3.960 -0.002 0.000 0.173 174 G HA3 0.302 4.261 3.960 -0.002 0.000 0.173 174 G C 1.026 176.009 174.900 0.137 0.000 1.196 174 G CA 0.444 45.608 45.100 0.107 0.000 1.062 174 G HN -0.064 nan 8.290 nan 0.000 0.699 175 M N 0.437 120.090 119.600 0.088 0.000 2.073 175 M HA -0.106 4.373 4.480 -0.002 0.000 0.258 175 M C 2.451 178.799 176.300 0.081 0.000 1.070 175 M CA 1.922 57.263 55.300 0.068 0.000 1.103 175 M CB -1.099 31.523 32.600 0.036 0.000 1.321 175 M HN 0.398 nan 8.290 nan 0.000 0.405 176 C N 0.093 119.454 119.300 0.101 0.000 2.440 176 C HA -0.059 4.400 4.460 -0.002 0.000 0.278 176 C C 2.797 177.838 174.990 0.085 0.000 1.295 176 C CA 1.036 60.116 59.018 0.102 0.000 1.738 176 C CB -1.778 26.043 27.740 0.135 0.000 1.987 176 C HN 0.790 nan 8.230 nan 0.000 0.492 177 G N 0.036 108.892 108.800 0.095 0.000 2.422 177 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.218 177 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.218 177 G C 1.788 176.709 174.900 0.034 0.000 1.146 177 G CA 1.139 46.276 45.100 0.061 0.000 0.769 177 G HN 0.576 nan 8.290 nan 0.000 0.547 178 G N -0.057 108.805 108.800 0.104 0.000 2.418 178 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.217 178 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.217 178 G C 1.810 176.751 174.900 0.069 0.000 1.158 178 G CA 0.892 46.059 45.100 0.112 0.000 0.771 178 G HN 0.341 nan 8.290 nan 0.000 0.545 179 Q N 0.512 120.346 119.800 0.057 0.000 2.124 179 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 179 Q C 2.938 178.958 176.000 0.033 0.000 0.977 179 Q CA 1.427 57.254 55.803 0.040 0.000 0.850 179 Q CB -0.583 28.175 28.738 0.033 0.000 0.901 179 Q HN 0.472 nan 8.270 nan 0.000 0.429 180 A N 0.663 123.500 122.820 0.029 0.000 1.898 180 A HA -0.095 4.223 4.320 -0.002 0.000 0.216 180 A C 2.248 179.835 177.584 0.004 0.000 1.181 180 A CA 0.847 52.893 52.037 0.015 0.000 0.620 180 A CB -0.617 18.390 19.000 0.012 0.000 0.819 180 A HN 0.298 nan 8.150 nan 0.000 0.442 181 L N -0.227 120.992 121.223 -0.006 0.000 2.083 181 L HA -0.193 4.145 4.340 -0.002 0.000 0.209 181 L C 2.529 179.405 176.870 0.010 0.000 1.083 181 L CA 1.717 56.547 54.840 -0.016 0.000 0.752 181 L CB -0.575 41.456 42.059 -0.046 0.000 0.899 181 L HN 0.555 nan 8.230 nan 0.000 0.433 182 D N 0.457 120.878 120.400 0.034 0.000 2.097 182 D HA -0.200 4.439 4.640 -0.002 0.000 0.195 182 D C 2.179 178.495 176.300 0.026 0.000 0.989 182 D CA 1.294 55.323 54.000 0.048 0.000 0.827 182 D CB 0.205 41.044 40.800 0.065 0.000 0.966 182 D HN 0.100 nan 8.370 nan 0.000 0.456 183 L N 1.209 122.444 121.223 0.019 0.000 2.046 183 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 183 L C 2.213 179.088 176.870 0.008 0.000 1.077 183 L CA 1.545 56.392 54.840 0.011 0.000 0.747 183 L CB -1.320 40.744 42.059 0.009 0.000 0.896 183 L HN 0.077 nan 8.230 nan 0.000 0.432 184 D N -0.976 119.427 120.400 0.005 0.000 2.178 184 D HA -0.095 4.543 4.640 -0.002 0.000 0.202 184 D C 2.032 178.334 176.300 0.003 0.000 0.974 184 D CA 1.028 55.029 54.000 0.002 0.000 0.841 184 D CB 0.232 41.029 40.800 -0.004 0.000 0.953 184 D HN 0.272 nan 8.370 nan 0.000 0.478 185 A N -0.095 122.726 122.820 0.001 0.000 2.169 185 A HA 0.038 4.357 4.320 -0.002 0.000 0.212 185 A C 0.889 178.468 177.584 -0.009 0.000 1.153 185 A CA -0.001 52.033 52.037 -0.005 0.000 0.756 185 A CB -0.277 18.715 19.000 -0.014 0.000 0.813 185 A HN 0.176 nan 8.150 nan 0.000 0.471 186 E N -0.429 119.769 120.200 -0.003 0.000 2.585 186 E HA 0.262 4.610 4.350 -0.002 0.000 0.252 186 E C 1.238 177.847 176.600 0.016 0.000 0.981 186 E CA 0.699 57.095 56.400 -0.006 0.000 0.943 186 E CB 0.001 29.703 29.700 0.004 0.000 0.923 186 E HN 0.619 nan 8.360 nan 0.000 0.486 187 G N 3.884 112.694 108.800 0.016 0.000 2.184 187 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.264 187 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.264 187 G C 0.805 175.863 174.900 0.264 0.000 0.975 187 G CA 0.613 45.790 45.100 0.129 0.000 0.642 187 G HN 0.576 nan 8.290 nan 0.000 0.536 188 K N -0.466 120.042 120.400 0.180 0.000 2.354 188 K HA 0.204 4.523 4.320 -0.002 0.000 0.194 188 K C 0.742 177.484 176.600 0.237 0.000 1.038 188 K CA 0.170 56.561 56.287 0.173 0.000 1.052 188 K CB 0.380 32.918 32.500 0.063 0.000 0.861 188 K HN 0.530 nan 8.250 nan 0.000 0.535 189 H N -0.019 119.038 119.070 -0.022 0.000 2.672 189 H HA -0.117 4.438 4.556 -0.002 0.000 0.325 189 H C -0.084 175.216 175.328 -0.046 0.000 1.158 189 H CA 0.292 56.321 56.048 -0.032 0.000 1.134 189 H CB -2.246 27.500 29.762 -0.027 0.000 1.553 189 H HN 0.081 nan 8.280 nan 0.000 0.419 190 V N -0.701 119.214 119.914 0.001 0.000 2.843 190 V HA 0.410 4.528 4.120 -0.002 0.000 0.305 190 V C -1.174 174.885 176.094 -0.059 0.000 1.065 190 V CA -1.405 60.880 62.300 -0.024 0.000 1.116 190 V CB 1.119 32.915 31.823 -0.043 0.000 0.968 190 V HN 0.248 nan 8.190 nan 0.000 0.487 191 P HA 0.139 nan 4.420 nan 0.000 0.274 191 P C 1.093 178.317 177.300 -0.126 0.000 1.260 191 P CA -0.489 62.565 63.100 -0.077 0.000 0.793 191 P CB 1.028 32.697 31.700 -0.050 0.000 1.048 192 L N 0.461 121.598 121.223 -0.143 0.000 2.042 192 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 192 L C 2.024 178.807 176.870 -0.144 0.000 1.076 192 L CA 2.504 57.221 54.840 -0.204 0.000 0.749 192 L CB -0.715 41.252 42.059 -0.153 0.000 0.893 192 L HN 0.455 nan 8.230 nan 0.000 0.432 193 D N -0.226 120.127 120.400 -0.077 0.000 2.117 193 D HA -0.192 4.446 4.640 -0.002 0.000 0.197 193 D C 1.921 178.199 176.300 -0.035 0.000 0.987 193 D CA 1.382 55.360 54.000 -0.037 0.000 0.829 193 D CB -0.329 40.460 40.800 -0.018 0.000 0.961 193 D HN 0.318 nan 8.370 nan 0.000 0.460 194 A N 0.277 123.064 122.820 -0.054 0.000 1.968 194 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 194 A C 2.201 179.741 177.584 -0.073 0.000 1.169 194 A CA 1.215 53.222 52.037 -0.050 0.000 0.638 194 A CB -0.725 18.246 19.000 -0.049 0.000 0.812 194 A HN 0.282 nan 8.150 nan 0.000 0.446 195 L N 0.176 121.313 121.223 -0.143 0.000 2.056 195 L HA -0.097 4.241 4.340 -0.002 0.000 0.207 195 L C 2.162 178.912 176.870 -0.200 0.000 1.078 195 L CA 2.655 57.346 54.840 -0.249 0.000 0.749 195 L CB -0.693 41.106 42.059 -0.433 0.000 0.901 195 L HN 0.570 nan 8.230 nan 0.000 0.433 196 E N -0.468 119.683 120.200 -0.082 0.000 2.118 196 E HA -0.313 4.036 4.350 -0.002 0.000 0.195 196 E C 2.409 179.091 176.600 0.137 0.000 0.992 196 E CA 1.247 57.712 56.400 0.108 0.000 0.804 196 E CB -0.118 29.652 29.700 0.118 0.000 0.741 196 E HN 0.501 nan 8.360 nan 0.000 0.458 197 R N 0.341 120.900 120.500 0.099 0.000 2.096 197 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 197 R C 2.351 178.789 176.300 0.230 0.000 1.127 197 R CA 1.316 57.519 56.100 0.172 0.000 0.968 197 R CB -0.210 30.131 30.300 0.069 0.000 0.861 197 R HN 0.214 nan 8.270 nan 0.000 0.440 198 I N 0.066 120.715 120.570 0.131 0.000 2.127 198 I HA -0.322 3.846 4.170 -0.002 0.000 0.241 198 I C 2.120 178.442 176.117 0.342 0.000 1.075 198 I CA 1.523 62.934 61.300 0.185 0.000 1.334 198 I CB -0.393 37.704 38.000 0.161 0.000 1.040 198 I HN 0.300 nan 8.210 nan 0.000 0.405 199 H N 0.569 119.733 119.070 0.157 0.000 2.389 199 H HA -0.016 4.539 4.556 -0.002 0.000 0.299 199 H C 2.345 177.730 175.328 0.095 0.000 1.081 199 H CA 1.092 57.218 56.048 0.130 0.000 1.345 199 H CB -0.246 29.610 29.762 0.156 0.000 1.393 199 H HN 0.206 nan 8.280 nan 0.000 0.520 200 R N -0.385 120.259 120.500 0.240 0.000 2.096 200 R HA -0.117 4.221 4.340 -0.002 0.000 0.235 200 R C 1.965 178.270 176.300 0.009 0.000 1.127 200 R CA 1.392 57.547 56.100 0.092 0.000 0.968 200 R CB -0.223 30.113 30.300 0.060 0.000 0.861 200 R HN 0.477 nan 8.270 nan 0.000 0.440 201 H N 0.632 119.741 119.070 0.065 0.000 2.307 201 H HA -0.067 4.487 4.556 -0.002 0.000 0.303 201 H C 2.099 177.446 175.328 0.032 0.000 1.073 201 H CA 1.855 57.930 56.048 0.045 0.000 1.338 201 H CB -0.012 29.780 29.762 0.050 0.000 1.389 201 H HN 0.181 nan 8.280 nan 0.000 0.503 202 K N -0.595 119.907 120.400 0.170 0.000 2.288 202 K HA 0.001 4.320 4.320 -0.002 0.000 0.201 202 K C 0.886 177.491 176.600 0.008 0.000 1.048 202 K CA 1.908 58.243 56.287 0.080 0.000 0.956 202 K CB 0.311 32.853 32.500 0.071 0.000 0.746 202 K HN 0.134 nan 8.250 nan 0.000 0.461 203 T N -0.845 113.701 114.554 -0.012 0.000 3.177 203 T HA 0.142 4.491 4.350 -0.002 0.000 0.262 203 T C 1.688 176.320 174.700 -0.114 0.000 0.959 203 T CA 0.239 62.287 62.100 -0.086 0.000 0.996 203 T CB 0.308 69.119 68.868 -0.095 0.000 1.185 203 T HN 0.399 nan 8.240 nan 0.000 0.486 204 G N 1.510 110.273 108.800 -0.062 0.000 2.422 204 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.218 204 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.218 204 G C 1.740 176.585 174.900 -0.091 0.000 1.146 204 G CA 1.137 46.191 45.100 -0.076 0.000 0.769 204 G HN 0.551 nan 8.290 nan 0.000 0.547 205 A N 0.300 123.070 122.820 -0.084 0.000 1.902 205 A HA 0.052 4.371 4.320 -0.002 0.000 0.217 205 A C 2.320 179.864 177.584 -0.066 0.000 1.181 205 A CA 1.679 53.668 52.037 -0.079 0.000 0.623 205 A CB -0.366 18.595 19.000 -0.066 0.000 0.818 205 A HN 0.438 nan 8.150 nan 0.000 0.443 206 L N -0.769 120.407 121.223 -0.079 0.000 2.270 206 L HA 0.153 4.491 4.340 -0.002 0.000 0.210 206 L C 2.041 178.836 176.870 -0.125 0.000 1.104 206 L CA 1.152 55.940 54.840 -0.087 0.000 0.804 206 L CB -0.304 41.703 42.059 -0.087 0.000 0.937 206 L HN 0.383 nan 8.230 nan 0.000 0.450 207 I N -0.787 119.685 120.570 -0.163 0.000 2.315 207 I HA -0.242 3.926 4.170 -0.002 0.000 0.248 207 I C 2.658 178.728 176.117 -0.079 0.000 1.117 207 I CA 1.020 62.221 61.300 -0.166 0.000 1.404 207 I CB -0.231 37.632 38.000 -0.228 0.000 1.071 207 I HN 0.236 nan 8.210 nan 0.000 0.419 208 R N 1.059 121.520 120.500 -0.066 0.000 2.096 208 R HA -0.186 4.152 4.340 -0.002 0.000 0.235 208 R C 2.335 178.625 176.300 -0.016 0.000 1.127 208 R CA 1.543 57.627 56.100 -0.026 0.000 0.968 208 R CB -0.236 30.046 30.300 -0.031 0.000 0.861 208 R HN 0.362 nan 8.270 nan 0.000 0.440 209 A N 0.696 123.495 122.820 -0.034 0.000 1.902 209 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 209 A C 2.353 179.916 177.584 -0.035 0.000 1.181 209 A CA 1.683 53.702 52.037 -0.030 0.000 0.623 209 A CB -0.807 18.172 19.000 -0.034 0.000 0.818 209 A HN 0.538 nan 8.150 nan 0.000 0.443 210 A N -0.488 122.303 122.820 -0.047 0.000 1.883 210 A HA -0.057 4.261 4.320 -0.002 0.000 0.217 210 A C 2.255 179.834 177.584 -0.009 0.000 1.186 210 A CA 2.003 54.012 52.037 -0.048 0.000 0.624 210 A CB -1.061 17.906 19.000 -0.054 0.000 0.822 210 A HN 0.432 nan 8.150 nan 0.000 0.444 211 V N -0.098 119.837 119.914 0.035 0.000 2.295 211 V HA -0.272 3.846 4.120 -0.002 0.000 0.246 211 V C 2.641 178.771 176.094 0.059 0.000 1.049 211 V CA 2.278 64.630 62.300 0.087 0.000 1.024 211 V CB -0.860 31.060 31.823 0.161 0.000 0.648 211 V HN 0.517 nan 8.190 nan 0.000 0.447 212 R N -0.684 119.836 120.500 0.032 0.000 2.081 212 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 212 R C 2.206 178.500 176.300 -0.009 0.000 1.131 212 R CA 1.273 57.380 56.100 0.012 0.000 0.960 212 R CB -0.473 29.829 30.300 0.002 0.000 0.856 212 R HN 0.305 nan 8.270 nan 0.000 0.436 213 L N -0.180 121.031 121.223 -0.020 0.000 2.046 213 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 213 L C 2.404 179.253 176.870 -0.036 0.000 1.077 213 L CA 1.945 56.762 54.840 -0.038 0.000 0.747 213 L CB -1.165 40.857 42.059 -0.061 0.000 0.896 213 L HN 0.268 nan 8.230 nan 0.000 0.432 214 G N -1.274 107.514 108.800 -0.021 0.000 2.446 214 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 214 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 214 G C 1.672 176.597 174.900 0.041 0.000 1.168 214 G CA 0.873 45.979 45.100 0.011 0.000 0.771 214 G HN 0.511 nan 8.290 nan 0.000 0.551 215 A N 0.409 123.241 122.820 0.021 0.000 1.930 215 A HA 0.185 4.504 4.320 -0.002 0.000 0.217 215 A C 2.382 179.859 177.584 -0.179 0.000 1.175 215 A CA 1.018 52.986 52.037 -0.115 0.000 0.627 215 A CB -0.353 18.597 19.000 -0.084 0.000 0.815 215 A HN 0.342 nan 8.150 nan 0.000 0.443 216 L N 0.713 121.880 121.223 -0.095 0.000 2.275 216 L HA -0.132 4.207 4.340 -0.002 0.000 0.215 216 L C 2.685 179.511 176.870 -0.073 0.000 1.119 216 L CA 1.250 56.040 54.840 -0.084 0.000 0.790 216 L CB -0.322 41.707 42.059 -0.051 0.000 0.919 216 L HN 0.604 nan 8.230 nan 0.000 0.443 217 S N -0.423 115.244 115.700 -0.056 0.000 2.555 217 S HA 0.018 4.487 4.470 -0.002 0.000 0.230 217 S C 1.360 175.940 174.600 -0.034 0.000 0.978 217 S CA 0.546 58.730 58.200 -0.027 0.000 0.934 217 S CB -0.000 63.202 63.200 0.003 0.000 0.766 217 S HN 0.305 nan 8.310 nan 0.000 0.533 218 A N 0.281 123.039 122.820 -0.103 0.000 2.606 218 A HA 0.699 5.017 4.320 -0.002 0.000 0.290 218 A C 1.242 178.724 177.584 -0.169 0.000 1.174 218 A CA 0.036 51.992 52.037 -0.136 0.000 0.958 218 A CB -0.769 18.062 19.000 -0.282 0.000 1.194 218 A HN 1.297 nan 8.150 nan 0.000 0.526 219 G N 0.617 109.345 108.800 -0.120 0.000 2.566 219 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.280 219 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.280 219 G C 0.508 175.337 174.900 -0.118 0.000 1.225 219 G CA 0.491 45.536 45.100 -0.091 0.000 0.966 219 G HN 0.277 nan 8.290 nan 0.000 0.560 220 D N 0.153 120.504 120.400 -0.082 0.000 2.123 220 D HA -0.069 4.570 4.640 -0.002 0.000 0.196 220 D C 2.204 178.443 176.300 -0.102 0.000 0.992 220 D CA 1.652 55.608 54.000 -0.073 0.000 0.833 220 D CB -0.195 40.583 40.800 -0.037 0.000 0.954 220 D HN 0.534 nan 8.370 nan 0.000 0.455 221 K N 0.355 120.686 120.400 -0.116 0.000 2.097 221 K HA -0.058 4.260 4.320 -0.002 0.000 0.205 221 K C 2.118 178.502 176.600 -0.358 0.000 1.050 221 K CA 1.264 57.488 56.287 -0.105 0.000 0.938 221 K CB -0.208 32.308 32.500 0.028 0.000 0.718 221 K HN 0.119 nan 8.250 nan 0.000 0.442 222 G N 0.715 109.094 108.800 -0.701 0.000 2.402 222 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.216 222 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.216 222 G C 1.414 176.057 174.900 -0.429 0.000 1.162 222 G CA 0.468 44.944 45.100 -1.040 0.000 0.777 222 G HN 0.253 nan 8.290 nan 0.000 0.539 223 R N -0.255 120.093 120.500 -0.254 0.000 2.120 223 R HA 0.048 4.387 4.340 -0.002 0.000 0.234 223 R C 2.602 178.855 176.300 -0.078 0.000 1.123 223 R CA 0.868 56.890 56.100 -0.129 0.000 0.975 223 R CB -0.252 29.992 30.300 -0.093 0.000 0.866 223 R HN 0.220 nan 8.270 nan 0.000 0.446 224 R N 0.811 121.267 120.500 -0.073 0.000 2.120 224 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 224 R C 1.714 178.023 176.300 0.016 0.000 1.123 224 R CA 1.576 57.666 56.100 -0.017 0.000 0.975 224 R CB -0.104 30.196 30.300 0.000 0.000 0.866 224 R HN 0.216 nan 8.270 nan 0.000 0.446 225 A N 0.725 123.561 122.820 0.027 0.000 2.169 225 A HA 0.052 4.371 4.320 -0.002 0.000 0.212 225 A C 2.092 179.722 177.584 0.076 0.000 1.153 225 A CA 0.163 52.263 52.037 0.106 0.000 0.756 225 A CB -0.189 18.985 19.000 0.289 0.000 0.813 225 A HN 0.294 nan 8.150 nan 0.000 0.471 226 L N -0.223 121.015 121.223 0.025 0.000 2.012 226 L HA -0.145 4.193 4.340 -0.002 0.000 0.210 226 L C -0.452 176.444 176.870 0.043 0.000 1.073 226 L CA 1.658 56.514 54.840 0.028 0.000 0.748 226 L CB -1.313 40.744 42.059 -0.003 0.000 0.891 226 L HN 0.235 nan 8.230 nan 0.000 0.431 227 P HA -0.161 nan 4.420 nan 0.000 0.215 227 P C 1.880 179.214 177.300 0.056 0.000 1.157 227 P CA 1.330 64.453 63.100 0.039 0.000 0.874 227 P CB 0.047 31.766 31.700 0.031 0.000 0.790 228 V N -0.950 119.003 119.914 0.065 0.000 2.379 228 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 228 V C 2.460 178.624 176.094 0.117 0.000 1.044 228 V CA 1.371 63.719 62.300 0.080 0.000 1.036 228 V CB -1.152 30.712 31.823 0.069 0.000 0.664 228 V HN 0.051 nan 8.190 nan 0.000 0.453 229 L N -0.213 121.082 121.223 0.121 0.000 2.131 229 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 229 L C 2.341 179.327 176.870 0.194 0.000 1.092 229 L CA 1.373 56.313 54.840 0.167 0.000 0.759 229 L CB -0.609 41.539 42.059 0.148 0.000 0.903 229 L HN 0.337 nan 8.230 nan 0.000 0.435 230 D N -0.052 120.419 120.400 0.119 0.000 2.117 230 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 230 D C 2.190 178.537 176.300 0.078 0.000 0.987 230 D CA 1.042 55.091 54.000 0.082 0.000 0.829 230 D CB 0.009 40.838 40.800 0.049 0.000 0.961 230 D HN 0.102 nan 8.370 nan 0.000 0.460 231 K N 0.147 120.601 120.400 0.090 0.000 2.097 231 K HA -0.127 4.191 4.320 -0.002 0.000 0.205 231 K C 2.124 178.774 176.600 0.084 0.000 1.050 231 K CA 0.502 56.831 56.287 0.071 0.000 0.938 231 K CB -1.099 31.443 32.500 0.070 0.000 0.718 231 K HN 0.325 nan 8.250 nan 0.000 0.442 232 Y N 1.761 122.077 120.300 0.028 0.000 2.081 232 Y HA -0.280 4.268 4.550 -0.003 0.000 0.280 232 Y C 2.184 178.103 175.900 0.031 0.000 1.163 232 Y CA 2.154 60.273 58.100 0.032 0.000 1.135 232 Y CB -0.550 37.935 38.460 0.042 0.000 0.970 232 Y HN 0.056 nan 8.280 nan 0.000 0.498 233 A N 0.063 122.866 122.820 -0.029 0.000 1.933 233 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 233 A C 2.066 179.568 177.584 -0.137 0.000 1.175 233 A CA 1.840 53.805 52.037 -0.120 0.000 0.628 233 A CB -0.761 18.263 19.000 0.040 0.000 0.814 233 A HN 0.666 nan 8.150 nan 0.000 0.444 234 E N -0.248 119.908 120.200 -0.075 0.000 2.077 234 E HA -0.108 4.240 4.350 -0.002 0.000 0.193 234 E C 2.320 178.873 176.600 -0.078 0.000 0.989 234 E CA 1.437 57.801 56.400 -0.059 0.000 0.800 234 E CB -0.086 29.599 29.700 -0.025 0.000 0.746 234 E HN 0.588 nan 8.360 nan 0.000 0.452 235 S N 0.731 116.368 115.700 -0.105 0.000 2.371 235 S HA -0.105 4.363 4.470 -0.002 0.000 0.224 235 S C 2.194 176.709 174.600 -0.143 0.000 1.029 235 S CA 1.107 59.245 58.200 -0.104 0.000 0.978 235 S CB -0.270 62.880 63.200 -0.083 0.000 0.833 235 S HN 0.376 nan 8.310 nan 0.000 0.466 236 I N 0.241 120.658 120.570 -0.256 0.000 2.394 236 I HA 0.103 4.272 4.170 -0.002 0.000 0.251 236 I C 2.236 178.312 176.117 -0.069 0.000 1.136 236 I CA 1.317 62.492 61.300 -0.209 0.000 1.425 236 I CB -0.936 36.844 38.000 -0.367 0.000 1.079 236 I HN 0.221 nan 8.210 nan 0.000 0.425 237 G N 1.793 110.535 108.800 -0.097 0.000 2.404 237 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.215 237 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.215 237 G C 1.569 176.463 174.900 -0.011 0.000 1.174 237 G CA 0.974 46.036 45.100 -0.062 0.000 0.780 237 G HN 0.387 nan 8.290 nan 0.000 0.537 238 L N 1.522 122.731 121.223 -0.023 0.000 2.027 238 L HA 0.194 4.533 4.340 -0.002 0.000 0.206 238 L C 3.039 179.878 176.870 -0.053 0.000 1.074 238 L CA 2.138 56.972 54.840 -0.011 0.000 0.745 238 L CB -0.897 41.156 42.059 -0.010 0.000 0.898 238 L HN 0.233 nan 8.230 nan 0.000 0.433 239 A N -1.069 121.712 122.820 -0.064 0.000 1.940 239 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 239 A C 2.327 179.868 177.584 -0.072 0.000 1.176 239 A CA 2.002 53.981 52.037 -0.097 0.000 0.631 239 A CB -1.242 17.701 19.000 -0.094 0.000 0.814 239 A HN 0.562 nan 8.150 nan 0.000 0.446 240 F N -0.095 119.765 119.950 -0.150 0.000 2.134 240 F HA -0.202 4.323 4.527 -0.004 0.000 0.299 240 F C 2.537 178.245 175.800 -0.152 0.000 1.097 240 F CA 2.118 60.034 58.000 -0.141 0.000 1.264 240 F CB -0.000 38.926 39.000 -0.124 0.000 1.001 240 F HN 0.310 nan 8.300 nan 0.000 0.479 241 Q N 0.163 120.030 119.800 0.112 0.000 2.187 241 Q HA -0.111 4.228 4.340 -0.002 0.000 0.199 241 Q C 2.220 178.143 176.000 -0.129 0.000 0.957 241 Q CA 1.547 57.304 55.803 -0.076 0.000 0.857 241 Q CB -0.534 28.015 28.738 -0.315 0.000 0.929 241 Q HN 0.426 nan 8.270 nan 0.000 0.453 242 V N -0.176 119.651 119.914 -0.145 0.000 2.427 242 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 242 V C 2.056 178.077 176.094 -0.121 0.000 1.051 242 V CA 2.239 64.424 62.300 -0.192 0.000 1.048 242 V CB -0.317 31.195 31.823 -0.517 0.000 0.666 242 V HN 0.429 nan 8.190 nan 0.000 0.456 243 Q N 0.804 120.506 119.800 -0.163 0.000 2.079 243 Q HA -0.209 4.129 4.340 -0.002 0.000 0.200 243 Q C 1.880 177.782 176.000 -0.162 0.000 0.974 243 Q CA 2.552 58.241 55.803 -0.189 0.000 0.840 243 Q CB -0.697 27.860 28.738 -0.301 0.000 0.898 243 Q HN 0.833 nan 8.270 nan 0.000 0.430 244 D N -0.542 119.769 120.400 -0.148 0.000 2.123 244 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 244 D C 1.064 177.340 176.300 -0.040 0.000 0.992 244 D CA 1.586 55.535 54.000 -0.084 0.000 0.833 244 D CB -0.102 40.687 40.800 -0.019 0.000 0.954 244 D HN 0.306 nan 8.370 nan 0.000 0.455 245 D N -0.312 120.080 120.400 -0.013 0.000 2.117 245 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 245 D C 2.215 178.531 176.300 0.027 0.000 0.987 245 D CA 0.624 54.653 54.000 0.048 0.000 0.829 245 D CB -0.283 40.610 40.800 0.155 0.000 0.961 245 D HN 0.367 nan 8.370 nan 0.000 0.460 246 I N 0.507 121.078 120.570 0.002 0.000 2.208 246 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 246 I C 2.362 178.464 176.117 -0.025 0.000 1.097 246 I CA 0.763 62.056 61.300 -0.011 0.000 1.363 246 I CB -0.112 37.867 38.000 -0.036 0.000 1.051 246 I HN -0.013 nan 8.210 nan 0.000 0.413 247 L N -0.015 121.180 121.223 -0.047 0.000 2.141 247 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 247 L C 2.022 178.877 176.870 -0.024 0.000 1.094 247 L CA 1.316 56.127 54.840 -0.049 0.000 0.763 247 L CB -0.579 41.434 42.059 -0.076 0.000 0.908 247 L HN 0.262 nan 8.230 nan 0.000 0.437 248 D N -0.636 119.757 120.400 -0.012 0.000 2.149 248 D HA -0.204 4.435 4.640 -0.002 0.000 0.198 248 D C 2.130 178.432 176.300 0.004 0.000 0.990 248 D CA 1.156 55.157 54.000 0.001 0.000 0.839 248 D CB 0.252 41.059 40.800 0.012 0.000 0.948 248 D HN 0.108 nan 8.370 nan 0.000 0.460 249 V N -0.367 119.550 119.914 0.005 0.000 2.500 249 V HA -0.060 4.059 4.120 -0.002 0.000 0.243 249 V C 2.029 178.123 176.094 0.001 0.000 1.039 249 V CA 1.692 63.996 62.300 0.007 0.000 1.053 249 V CB 0.307 32.138 31.823 0.012 0.000 0.695 249 V HN 0.270 nan 8.190 nan 0.000 0.463 250 V N -0.702 119.209 119.914 -0.006 0.000 3.471 250 V HA 0.515 4.634 4.120 -0.002 0.000 0.258 250 V C 1.346 177.432 176.094 -0.013 0.000 1.192 250 V CA 0.625 62.920 62.300 -0.009 0.000 1.116 250 V CB -1.020 30.794 31.823 -0.014 0.000 0.792 250 V HN 0.462 nan 8.190 nan 0.000 0.459 251 G N 0.524 109.314 108.800 -0.016 0.000 2.606 251 G HA2 0.282 4.241 3.960 -0.002 0.000 0.252 251 G HA3 0.282 4.241 3.960 -0.002 0.000 0.252 251 G C -0.921 173.974 174.900 -0.009 0.000 1.206 251 G CA -0.066 45.023 45.100 -0.018 0.000 0.861 251 G HN 0.340 nan 8.290 nan 0.000 0.561 252 D N -0.216 120.180 120.400 -0.007 0.000 2.225 252 D HA 0.198 4.837 4.640 -0.002 0.000 0.248 252 D C 1.573 177.874 176.300 0.001 0.000 1.096 252 D CA -0.318 53.681 54.000 -0.002 0.000 0.863 252 D CB 1.492 42.291 40.800 -0.001 0.000 1.156 252 D HN 0.203 nan 8.370 nan 0.000 0.450 253 T N 2.817 117.374 114.554 0.004 0.000 2.685 253 T HA -0.217 4.131 4.350 -0.002 0.000 0.268 253 T C 1.731 176.436 174.700 0.008 0.000 1.034 253 T CA 1.917 64.021 62.100 0.008 0.000 1.149 253 T CB -0.080 68.794 68.868 0.010 0.000 0.860 253 T HN 0.613 nan 8.240 nan 0.000 0.449 254 A N 0.772 123.596 122.820 0.007 0.000 1.972 254 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 254 A C 2.530 180.118 177.584 0.008 0.000 1.169 254 A CA 2.085 54.126 52.037 0.008 0.000 0.635 254 A CB -0.942 18.062 19.000 0.007 0.000 0.810 254 A HN 0.509 nan 8.150 nan 0.000 0.446 255 T N 0.125 114.682 114.554 0.006 0.000 2.852 255 T HA 0.062 4.411 4.350 -0.002 0.000 0.256 255 T C 1.802 176.506 174.700 0.006 0.000 1.038 255 T CA 1.126 63.230 62.100 0.005 0.000 1.141 255 T CB -0.316 68.553 68.868 0.001 0.000 0.869 255 T HN 0.353 nan 8.240 nan 0.000 0.439 256 L N 0.700 121.924 121.223 0.002 0.000 2.131 256 L HA 0.051 4.389 4.340 -0.002 0.000 0.210 256 L C 2.330 179.208 176.870 0.013 0.000 1.092 256 L CA 1.154 55.995 54.840 0.002 0.000 0.759 256 L CB -0.959 41.100 42.059 -0.000 0.000 0.903 256 L HN 0.572 nan 8.230 nan 0.000 0.435 257 G N 0.577 109.386 108.800 0.015 0.000 2.179 257 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 257 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 257 G C 0.231 175.145 174.900 0.023 0.000 0.977 257 G CA 0.758 45.869 45.100 0.018 0.000 0.641 257 G HN 0.536 nan 8.290 nan 0.000 0.533 258 K N -1.330 119.084 120.400 0.023 0.000 2.533 258 K HA 0.715 5.033 4.320 -0.002 0.000 0.272 258 K C -0.389 176.224 176.600 0.022 0.000 0.985 258 K CA -1.316 54.987 56.287 0.028 0.000 0.876 258 K CB 1.564 34.083 32.500 0.032 0.000 1.452 258 K HN 0.070 nan 8.250 nan 0.000 0.439 259 R N 2.011 122.527 120.500 0.026 0.000 2.404 259 R HA -0.014 4.325 4.340 -0.002 0.000 0.315 259 R C 0.101 176.412 176.300 0.017 0.000 1.032 259 R CA -0.112 56.001 56.100 0.022 0.000 0.992 259 R CB 0.576 30.891 30.300 0.025 0.000 0.959 259 R HN 0.486 nan 8.270 nan 0.000 0.428 260 Q N 2.228 122.036 119.800 0.013 0.000 2.304 260 Q HA -0.082 4.256 4.340 -0.002 0.000 0.301 260 Q C 0.655 176.662 176.000 0.012 0.000 1.063 260 Q CA 1.730 57.539 55.803 0.010 0.000 0.947 260 Q CB 0.732 29.474 28.738 0.007 0.000 1.201 260 Q HN 0.944 nan 8.270 nan 0.000 0.389 261 G N 2.836 111.643 108.800 0.012 0.000 2.179 261 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.260 261 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.260 261 G C 0.800 175.710 174.900 0.016 0.000 0.977 261 G CA 0.703 45.812 45.100 0.014 0.000 0.641 261 G HN 0.961 nan 8.290 nan 0.000 0.533 262 A N 0.192 123.023 122.820 0.018 0.000 1.933 262 A HA 0.077 4.395 4.320 -0.002 0.000 0.218 262 A C 2.012 179.606 177.584 0.018 0.000 1.175 262 A CA 2.306 54.356 52.037 0.020 0.000 0.628 262 A CB -0.307 18.708 19.000 0.024 0.000 0.814 262 A HN 0.402 nan 8.150 nan 0.000 0.444 263 D N -0.430 119.980 120.400 0.017 0.000 2.117 263 D HA -0.125 4.513 4.640 -0.002 0.000 0.198 263 D C 2.188 178.491 176.300 0.005 0.000 0.982 263 D CA 1.272 55.281 54.000 0.014 0.000 0.828 263 D CB -0.405 40.408 40.800 0.021 0.000 0.967 263 D HN 0.594 nan 8.370 nan 0.000 0.464 264 Q N 0.154 119.960 119.800 0.009 0.000 2.084 264 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 264 Q C 2.156 178.165 176.000 0.014 0.000 0.978 264 Q CA 1.043 56.852 55.803 0.009 0.000 0.844 264 Q CB -0.086 28.661 28.738 0.015 0.000 0.898 264 Q HN 0.192 nan 8.270 nan 0.000 0.426 265 Q N 0.652 120.461 119.800 0.016 0.000 2.096 265 Q HA -0.156 4.183 4.340 -0.002 0.000 0.208 265 Q C 1.649 177.659 176.000 0.017 0.000 0.993 265 Q CA 1.455 57.269 55.803 0.018 0.000 0.862 265 Q CB -0.028 28.721 28.738 0.019 0.000 0.915 265 Q HN 0.344 nan 8.270 nan 0.000 0.416 266 L N -1.755 119.476 121.223 0.013 0.000 2.567 266 L HA 0.226 4.565 4.340 -0.002 0.000 0.225 266 L C 0.968 177.840 176.870 0.004 0.000 1.119 266 L CA 0.384 55.231 54.840 0.011 0.000 0.871 266 L CB -0.187 41.878 42.059 0.009 0.000 1.036 266 L HN 0.538 nan 8.230 nan 0.000 0.459 267 G N 1.283 110.080 108.800 -0.005 0.000 2.246 267 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.273 267 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.273 267 G C 0.155 174.996 174.900 -0.097 0.000 1.055 267 G CA -0.037 45.038 45.100 -0.041 0.000 0.851 267 G HN 0.176 nan 8.290 nan 0.000 0.500 268 K N 0.434 120.797 120.400 -0.061 0.000 2.436 268 K HA 0.261 4.580 4.320 -0.002 0.000 0.275 268 K C 0.820 177.358 176.600 -0.105 0.000 0.999 268 K CA -0.000 56.258 56.287 -0.049 0.000 0.980 268 K CB 0.795 33.298 32.500 0.005 0.000 0.919 268 K HN 0.215 nan 8.250 nan 0.000 0.484 269 S N 1.810 117.452 115.700 -0.096 0.000 2.488 269 S HA 0.127 4.595 4.470 -0.002 0.000 0.278 269 S C 0.460 175.045 174.600 -0.024 0.000 1.259 269 S CA -0.287 57.844 58.200 -0.114 0.000 1.061 269 S CB 0.195 63.334 63.200 -0.101 0.000 0.910 269 S HN 0.663 nan 8.310 nan 0.000 0.491 270 T N 0.747 115.282 114.554 -0.031 0.000 2.864 270 T HA 0.482 4.830 4.350 -0.002 0.000 0.299 270 T C 0.435 175.160 174.700 0.042 0.000 1.166 270 T CA -0.800 61.359 62.100 0.097 0.000 1.007 270 T CB 0.466 69.413 68.868 0.132 0.000 1.219 270 T HN 0.350 nan 8.240 nan 0.000 0.506 271 Y N 1.064 121.381 120.300 0.029 0.000 2.114 271 Y HA 0.043 4.592 4.550 -0.002 0.000 0.284 271 Y C -0.626 175.277 175.900 0.005 0.000 1.143 271 Y CA 1.828 59.929 58.100 0.003 0.000 1.135 271 Y CB -1.389 37.092 38.460 0.034 0.000 0.980 271 Y HN 0.523 nan 8.280 nan 0.000 0.499 272 P HA -0.167 nan 4.420 nan 0.000 0.217 272 P C 1.222 178.547 177.300 0.042 0.000 1.150 272 P CA 2.112 65.262 63.100 0.083 0.000 0.832 272 P CB -0.157 31.584 31.700 0.068 0.000 0.787 273 A N -0.572 122.264 122.820 0.026 0.000 1.902 273 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 273 A C 2.136 179.718 177.584 -0.004 0.000 1.181 273 A CA 1.537 53.575 52.037 0.001 0.000 0.623 273 A CB -1.595 17.382 19.000 -0.039 0.000 0.818 273 A HN 0.177 nan 8.150 nan 0.000 0.443 274 L N -0.892 120.309 121.223 -0.035 0.000 2.068 274 L HA 0.111 4.449 4.340 -0.002 0.000 0.204 274 L C 1.911 178.762 176.870 -0.031 0.000 1.076 274 L CA 1.727 56.537 54.840 -0.050 0.000 0.753 274 L CB -0.261 41.719 42.059 -0.132 0.000 0.910 274 L HN 0.338 nan 8.230 nan 0.000 0.439 275 L N -0.741 120.468 121.223 -0.023 0.000 2.616 275 L HA 0.426 4.764 4.340 -0.002 0.000 0.229 275 L C 0.915 177.796 176.870 0.018 0.000 1.110 275 L CA 0.115 54.953 54.840 -0.002 0.000 0.884 275 L CB -0.475 41.594 42.059 0.016 0.000 1.115 275 L HN 0.441 nan 8.230 nan 0.000 0.481 276 G N 0.045 108.858 108.800 0.023 0.000 2.814 276 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.677 276 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.677 276 G C 0.310 175.231 174.900 0.035 0.000 1.429 276 G CA -0.305 44.811 45.100 0.026 0.000 0.868 276 G HN 0.036 nan 8.290 nan 0.000 0.553 277 L N -0.236 121.003 121.223 0.027 0.000 2.056 277 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 277 L C 2.807 179.690 176.870 0.021 0.000 1.078 277 L CA 2.231 57.086 54.840 0.025 0.000 0.749 277 L CB -0.288 41.779 42.059 0.014 0.000 0.901 277 L HN 0.829 nan 8.230 nan 0.000 0.433 278 E N -0.028 120.182 120.200 0.017 0.000 2.072 278 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 278 E C 2.215 178.827 176.600 0.020 0.000 0.985 278 E CA 1.211 57.619 56.400 0.013 0.000 0.801 278 E CB 0.064 29.769 29.700 0.009 0.000 0.750 278 E HN 0.383 nan 8.360 nan 0.000 0.452 279 Q N -0.499 119.319 119.800 0.029 0.000 2.167 279 Q HA -0.074 4.264 4.340 -0.002 0.000 0.202 279 Q C 2.140 178.180 176.000 0.067 0.000 0.970 279 Q CA 1.169 56.996 55.803 0.041 0.000 0.855 279 Q CB -0.120 28.641 28.738 0.039 0.000 0.911 279 Q HN 0.357 nan 8.270 nan 0.000 0.438 280 A N 1.293 124.161 122.820 0.081 0.000 1.902 280 A HA -0.206 4.112 4.320 -0.002 0.000 0.217 280 A C 1.987 179.593 177.584 0.036 0.000 1.181 280 A CA 1.327 53.432 52.037 0.113 0.000 0.623 280 A CB -0.373 18.700 19.000 0.122 0.000 0.818 280 A HN 0.202 nan 8.150 nan 0.000 0.443 281 R N -0.730 119.778 120.500 0.013 0.000 2.081 281 R HA -0.149 4.189 4.340 -0.002 0.000 0.235 281 R C 2.294 178.584 176.300 -0.016 0.000 1.131 281 R CA 1.665 57.755 56.100 -0.016 0.000 0.960 281 R CB -0.202 30.088 30.300 -0.017 0.000 0.856 281 R HN 0.451 nan 8.270 nan 0.000 0.436 282 K N 1.312 121.714 120.400 0.002 0.000 2.097 282 K HA -0.096 4.222 4.320 -0.002 0.000 0.205 282 K C 1.676 178.279 176.600 0.005 0.000 1.050 282 K CA 1.517 57.806 56.287 0.003 0.000 0.938 282 K CB 0.071 32.578 32.500 0.013 0.000 0.718 282 K HN -0.055 nan 8.250 nan 0.000 0.442 283 K N 0.148 120.561 120.400 0.022 0.000 2.057 283 K HA -0.072 4.246 4.320 -0.002 0.000 0.207 283 K C 2.148 178.727 176.600 -0.035 0.000 1.049 283 K CA 1.314 57.615 56.287 0.023 0.000 0.931 283 K CB -0.376 32.180 32.500 0.094 0.000 0.714 283 K HN 0.262 nan 8.250 nan 0.000 0.440 284 A N 1.713 124.494 122.820 -0.066 0.000 1.877 284 A HA -0.186 4.132 4.320 -0.002 0.000 0.216 284 A C 2.226 179.769 177.584 -0.069 0.000 1.186 284 A CA 1.524 53.503 52.037 -0.096 0.000 0.620 284 A CB -0.473 18.459 19.000 -0.114 0.000 0.822 284 A HN 0.247 nan 8.150 nan 0.000 0.443 285 R N -0.560 119.910 120.500 -0.050 0.000 2.092 285 R HA -0.144 4.194 4.340 -0.002 0.000 0.231 285 R C 1.328 177.612 176.300 -0.027 0.000 1.119 285 R CA 1.560 57.636 56.100 -0.039 0.000 0.970 285 R CB -0.310 29.972 30.300 -0.031 0.000 0.864 285 R HN 0.427 nan 8.270 nan 0.000 0.440 286 D N 0.668 121.057 120.400 -0.018 0.000 2.123 286 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 286 D C 1.888 178.180 176.300 -0.013 0.000 0.992 286 D CA 1.129 55.124 54.000 -0.008 0.000 0.833 286 D CB -0.087 40.714 40.800 0.003 0.000 0.954 286 D HN 0.270 nan 8.370 nan 0.000 0.455 287 L N 0.174 121.380 121.223 -0.028 0.000 2.072 287 L HA -0.110 4.229 4.340 -0.002 0.000 0.205 287 L C 2.226 179.072 176.870 -0.039 0.000 1.079 287 L CA 0.395 55.213 54.840 -0.037 0.000 0.752 287 L CB -0.136 41.887 42.059 -0.059 0.000 0.906 287 L HN 0.037 nan 8.230 nan 0.000 0.436 288 I N -0.131 120.413 120.570 -0.043 0.000 2.315 288 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 288 I C 2.126 178.242 176.117 -0.002 0.000 1.117 288 I CA 1.327 62.609 61.300 -0.030 0.000 1.404 288 I CB -1.177 36.800 38.000 -0.040 0.000 1.071 288 I HN 0.258 nan 8.210 nan 0.000 0.419 289 D N 0.680 121.078 120.400 -0.004 0.000 2.123 289 D HA -0.239 4.400 4.640 -0.002 0.000 0.196 289 D C 1.890 178.202 176.300 0.020 0.000 0.992 289 D CA 1.609 55.614 54.000 0.008 0.000 0.833 289 D CB -0.260 40.542 40.800 0.004 0.000 0.954 289 D HN 0.404 nan 8.370 nan 0.000 0.455 290 D N -0.031 120.379 120.400 0.016 0.000 2.117 290 D HA -0.062 4.577 4.640 -0.002 0.000 0.198 290 D C 1.959 178.289 176.300 0.050 0.000 0.982 290 D CA 1.508 55.523 54.000 0.025 0.000 0.828 290 D CB -0.010 40.799 40.800 0.014 0.000 0.967 290 D HN 0.089 nan 8.370 nan 0.000 0.464 291 A N 0.483 123.329 122.820 0.044 0.000 1.908 291 A HA -0.214 4.104 4.320 -0.002 0.000 0.218 291 A C 2.268 179.979 177.584 0.212 0.000 1.181 291 A CA 1.439 53.548 52.037 0.120 0.000 0.627 291 A CB -0.577 18.430 19.000 0.013 0.000 0.818 291 A HN 0.210 nan 8.150 nan 0.000 0.445 292 R N -0.987 119.588 120.500 0.125 0.000 2.096 292 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 292 R C 2.384 178.725 176.300 0.069 0.000 1.127 292 R CA 1.304 57.460 56.100 0.093 0.000 0.968 292 R CB -0.254 30.078 30.300 0.052 0.000 0.861 292 R HN 0.575 nan 8.270 nan 0.000 0.440 293 Q N 0.099 119.936 119.800 0.061 0.000 2.084 293 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 293 Q C 2.163 178.198 176.000 0.058 0.000 0.978 293 Q CA 1.511 57.342 55.803 0.048 0.000 0.844 293 Q CB -0.186 28.575 28.738 0.039 0.000 0.898 293 Q HN 0.225 nan 8.270 nan 0.000 0.426 294 S N 1.202 116.955 115.700 0.088 0.000 2.368 294 S HA -0.072 4.396 4.470 -0.002 0.000 0.225 294 S C 2.113 176.756 174.600 0.071 0.000 1.030 294 S CA 0.791 59.051 58.200 0.100 0.000 0.999 294 S CB -0.236 63.062 63.200 0.163 0.000 0.844 294 S HN 0.282 nan 8.310 nan 0.000 0.459 295 L N 0.904 122.166 121.223 0.066 0.000 2.083 295 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 295 L C 2.501 179.365 176.870 -0.011 0.000 1.083 295 L CA 1.149 55.978 54.840 -0.018 0.000 0.752 295 L CB -0.402 41.634 42.059 -0.039 0.000 0.899 295 L HN 0.245 nan 8.230 nan 0.000 0.433 296 K N -0.020 120.387 120.400 0.011 0.000 2.063 296 K HA -0.236 4.082 4.320 -0.002 0.000 0.208 296 K C 2.163 178.767 176.600 0.007 0.000 1.048 296 K CA 1.539 57.830 56.287 0.007 0.000 0.928 296 K CB -0.011 32.498 32.500 0.014 0.000 0.713 296 K HN 0.349 nan 8.250 nan 0.000 0.442 297 Q N 0.065 119.875 119.800 0.016 0.000 2.224 297 Q HA -0.097 4.241 4.340 -0.002 0.000 0.203 297 Q C 1.971 177.980 176.000 0.015 0.000 0.970 297 Q CA 0.963 56.778 55.803 0.019 0.000 0.865 297 Q CB 0.051 28.807 28.738 0.030 0.000 0.922 297 Q HN 0.313 nan 8.270 nan 0.000 0.445 298 L N -0.173 121.052 121.223 0.004 0.000 2.109 298 L HA -0.019 4.320 4.340 -0.002 0.000 0.207 298 L C 1.899 178.756 176.870 -0.022 0.000 1.086 298 L CA 0.500 55.336 54.840 -0.006 0.000 0.760 298 L CB -0.343 41.694 42.059 -0.037 0.000 0.910 298 L HN 0.121 nan 8.230 nan 0.000 0.437 299 A N -0.623 122.180 122.820 -0.028 0.000 2.236 299 A HA -0.092 4.227 4.320 -0.002 0.000 0.214 299 A C 1.733 179.310 177.584 -0.012 0.000 1.287 299 A CA 0.636 52.657 52.037 -0.028 0.000 0.909 299 A CB -0.484 18.499 19.000 -0.029 0.000 0.839 299 A HN 0.455 nan 8.150 nan 0.000 0.486 300 E N -1.065 119.133 120.200 -0.003 0.000 2.514 300 E HA 0.069 4.418 4.350 -0.002 0.000 0.215 300 E C 1.020 177.627 176.600 0.012 0.000 0.946 300 E CA -0.003 56.400 56.400 0.005 0.000 1.038 300 E CB 0.191 29.896 29.700 0.010 0.000 1.069 300 E HN 0.710 nan 8.360 nan 0.000 0.503 301 Q N 0.008 119.818 119.800 0.016 0.000 2.222 301 Q HA 0.184 4.523 4.340 -0.002 0.000 0.206 301 Q C -0.085 175.925 176.000 0.018 0.000 0.877 301 Q CA -0.008 55.813 55.803 0.030 0.000 0.958 301 Q CB 0.880 29.653 28.738 0.059 0.000 1.075 301 Q HN 0.033 nan 8.270 nan 0.000 0.483 302 S N 0.459 116.158 115.700 -0.002 0.000 3.749 302 S HA -0.137 4.331 4.470 -0.002 0.000 0.348 302 S C -0.326 174.247 174.600 -0.045 0.000 1.045 302 S CA 0.132 58.322 58.200 -0.016 0.000 1.051 302 S CB -1.165 62.033 63.200 -0.004 0.000 0.898 302 S HN 0.412 nan 8.310 nan 0.000 0.472 303 L N 1.216 122.397 121.223 -0.069 0.000 2.334 303 L HA 0.535 4.874 4.340 -0.002 0.000 0.276 303 L C 0.179 176.977 176.870 -0.119 0.000 1.014 303 L CA -0.963 53.794 54.840 -0.137 0.000 0.815 303 L CB 1.252 43.188 42.059 -0.204 0.000 1.268 303 L HN 0.139 nan 8.230 nan 0.000 0.428 304 D N 1.092 121.412 120.400 -0.133 0.000 2.402 304 D HA 0.044 4.682 4.640 -0.002 0.000 0.235 304 D C 1.005 177.243 176.300 -0.103 0.000 1.226 304 D CA -0.164 53.779 54.000 -0.095 0.000 0.918 304 D CB 0.978 41.731 40.800 -0.078 0.000 1.043 304 D HN 0.610 nan 8.370 nan 0.000 0.506 305 T N -0.396 114.105 114.554 -0.089 0.000 3.169 305 T HA -0.044 4.305 4.350 -0.002 0.000 0.250 305 T C 1.783 176.456 174.700 -0.045 0.000 1.111 305 T CA 0.388 62.429 62.100 -0.098 0.000 1.010 305 T CB -0.192 68.611 68.868 -0.109 0.000 0.984 305 T HN 0.227 nan 8.240 nan 0.000 0.537 306 S N 2.284 117.976 115.700 -0.014 0.000 2.359 306 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 306 S C 2.420 177.067 174.600 0.080 0.000 1.035 306 S CA 0.883 59.097 58.200 0.023 0.000 1.018 306 S CB -1.047 62.169 63.200 0.028 0.000 0.876 306 S HN 0.695 nan 8.310 nan 0.000 0.448 307 A N 1.895 124.792 122.820 0.129 0.000 1.902 307 A HA 0.178 4.497 4.320 -0.002 0.000 0.217 307 A C 2.373 180.153 177.584 0.326 0.000 1.181 307 A CA 1.414 53.630 52.037 0.300 0.000 0.623 307 A CB -0.821 18.344 19.000 0.275 0.000 0.818 307 A HN 0.560 nan 8.150 nan 0.000 0.443 308 L N -0.882 120.435 121.223 0.156 0.000 2.217 308 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 308 L C 2.475 179.421 176.870 0.127 0.000 1.107 308 L CA 1.164 56.071 54.840 0.113 0.000 0.783 308 L CB -0.516 41.392 42.059 -0.251 0.000 0.919 308 L HN 0.484 nan 8.230 nan 0.000 0.442 309 E N 0.457 120.687 120.200 0.050 0.000 2.047 309 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 309 E C 2.359 178.944 176.600 -0.025 0.000 0.987 309 E CA 1.127 57.550 56.400 0.038 0.000 0.799 309 E CB -0.147 29.554 29.700 0.002 0.000 0.752 309 E HN 0.464 nan 8.360 nan 0.000 0.449 310 A N 1.232 123.995 122.820 -0.095 0.000 1.933 310 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 310 A C 2.161 179.374 177.584 -0.618 0.000 1.175 310 A CA 0.950 52.736 52.037 -0.418 0.000 0.628 310 A CB -0.472 18.233 19.000 -0.492 0.000 0.814 310 A HN 0.205 nan 8.150 nan 0.000 0.444 311 L N -0.241 120.846 121.223 -0.226 0.000 2.056 311 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 311 L C 2.673 179.571 176.870 0.047 0.000 1.078 311 L CA 2.065 56.885 54.840 -0.034 0.000 0.749 311 L CB -0.853 41.311 42.059 0.176 0.000 0.901 311 L HN 0.344 nan 8.230 nan 0.000 0.433 312 A N -0.767 122.110 122.820 0.095 0.000 1.883 312 A HA -0.235 4.083 4.320 -0.002 0.000 0.217 312 A C 2.038 179.611 177.584 -0.017 0.000 1.186 312 A CA 1.949 54.029 52.037 0.073 0.000 0.624 312 A CB -0.883 18.213 19.000 0.160 0.000 0.822 312 A HN 0.517 nan 8.150 nan 0.000 0.444 313 D N -1.672 118.695 120.400 -0.054 0.000 2.104 313 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 313 D C 1.702 177.956 176.300 -0.078 0.000 0.994 313 D CA 1.643 55.594 54.000 -0.080 0.000 0.830 313 D CB -0.492 40.243 40.800 -0.108 0.000 0.959 313 D HN 0.661 nan 8.370 nan 0.000 0.452 314 Y N 1.131 121.288 120.300 -0.237 0.000 2.274 314 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 314 Y C 2.258 178.071 175.900 -0.144 0.000 1.145 314 Y CA 0.927 58.923 58.100 -0.173 0.000 1.203 314 Y CB -0.142 38.244 38.460 -0.125 0.000 0.984 314 Y HN -0.086 nan 8.280 nan 0.000 0.533 315 I N 0.677 121.133 120.570 -0.189 0.000 2.335 315 I HA -0.290 3.879 4.170 -0.002 0.000 0.251 315 I C 1.976 177.851 176.117 -0.403 0.000 1.129 315 I CA 1.824 62.920 61.300 -0.341 0.000 1.402 315 I CB -0.229 37.683 38.000 -0.148 0.000 1.069 315 I HN 0.440 nan 8.210 nan 0.000 0.424 316 I N -3.253 117.152 120.570 -0.276 0.000 4.018 316 I HA 0.079 4.248 4.170 -0.002 0.000 0.337 316 I C 1.699 177.687 176.117 -0.216 0.000 1.327 316 I CA 0.291 61.450 61.300 -0.235 0.000 1.100 316 I CB 0.052 37.958 38.000 -0.157 0.000 1.025 316 I HN 0.103 nan 8.210 nan 0.000 0.396 317 Q N 1.934 121.588 119.800 -0.243 0.000 2.392 317 Q HA 0.190 4.529 4.340 -0.002 0.000 0.219 317 Q C 0.541 176.401 176.000 -0.232 0.000 0.895 317 Q CA -0.221 55.477 55.803 -0.175 0.000 0.929 317 Q CB 0.356 29.046 28.738 -0.081 0.000 1.077 317 Q HN 0.562 nan 8.270 nan 0.000 0.532 318 R N 2.130 122.339 120.500 -0.486 0.000 2.679 318 R HA 0.018 4.357 4.340 -0.002 0.000 0.268 318 R C 0.138 176.271 176.300 -0.278 0.000 1.044 318 R CA 0.611 56.394 56.100 -0.530 0.000 1.105 318 R CB 0.065 29.771 30.300 -0.991 0.000 0.989 318 R HN 0.036 nan 8.270 nan 0.000 0.447 319 N N 1.034 119.640 118.700 -0.157 0.000 2.203 319 N HA 0.032 4.771 4.740 -0.002 0.000 0.207 319 N C -0.782 174.680 175.510 -0.080 0.000 1.130 319 N CA -0.366 52.625 53.050 -0.098 0.000 0.861 319 N CB 0.290 38.750 38.487 -0.046 0.000 1.005 319 N HN 0.779 nan 8.380 nan 0.000 0.507 320 K N 0.000 120.339 120.400 -0.102 0.000 2.780 320 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 320 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 320 K CB 0.000 32.501 32.500 0.002 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543