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 2imc_1_B DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPNVGQM QPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPPXXXQVPV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL EVXXXXLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVFXXXXXXX XXXXXXXVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKL 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.607 174.600 0.012 0.000 1.055 -9 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -9 S CB 0.000 63.205 63.200 0.007 0.000 0.593 -8 S N 0.689 116.396 115.700 0.012 0.000 2.478 -8 S HA 0.370 4.836 4.470 -0.007 0.000 0.222 -8 S C 1.266 175.881 174.600 0.026 0.000 1.008 -8 S CA 0.867 59.078 58.200 0.017 0.000 0.928 -8 S CB 0.299 63.507 63.200 0.014 0.000 0.781 -8 S HN 1.603 nan 8.310 nan 0.000 0.518 -7 G N 1.638 110.452 108.800 0.024 0.000 2.246 -7 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.273 -7 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.273 -7 G C 0.520 175.446 174.900 0.042 0.000 1.055 -7 G CA 0.395 45.516 45.100 0.034 0.000 0.851 -7 G HN 0.488 nan 8.290 nan 0.000 0.500 -6 L N -1.363 119.879 121.223 0.032 0.000 2.291 -6 L HA 0.077 4.413 4.340 -0.007 0.000 0.214 -6 L C 1.104 178.000 176.870 0.045 0.000 1.120 -6 L CA 0.907 55.768 54.840 0.035 0.000 0.799 -6 L CB 0.128 42.200 42.059 0.021 0.000 0.925 -6 L HN 0.243 nan 8.230 nan 0.000 0.446 -5 V N 0.325 120.263 119.914 0.039 0.000 2.320 -5 V HA 0.172 4.288 4.120 -0.007 0.000 0.257 -5 V C -1.295 174.839 176.094 0.067 0.000 0.996 -5 V CA -0.726 61.604 62.300 0.050 0.000 0.928 -5 V CB 0.598 32.423 31.823 0.004 0.000 1.169 -5 V HN 0.076 nan 8.190 nan 0.000 0.475 -4 P HA -0.035 nan 4.420 nan 0.000 0.218 -4 P C 0.416 177.771 177.300 0.092 0.000 1.149 -4 P CA 0.855 64.029 63.100 0.123 0.000 0.817 -4 P CB 0.512 32.353 31.700 0.235 0.000 0.785 -3 R N -0.484 120.092 120.500 0.127 0.000 2.502 -3 R HA 0.548 4.884 4.340 -0.007 0.000 0.300 -3 R C 0.210 176.560 176.300 0.084 0.000 0.984 -3 R CA 0.032 56.182 56.100 0.084 0.000 0.882 -3 R CB 2.074 32.425 30.300 0.084 0.000 1.180 -3 R HN 0.167 nan 8.270 nan 0.000 0.444 -2 G N 0.812 109.642 108.800 0.049 0.000 2.548 -2 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.208 -2 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.208 -2 G C 0.421 175.330 174.900 0.015 0.000 1.308 -2 G CA -0.050 45.079 45.100 0.049 0.000 0.924 -2 G HN 0.594 nan 8.290 nan 0.000 0.540 -1 S N -1.339 114.374 115.700 0.021 0.000 2.475 -1 S HA 0.429 4.895 4.470 -0.007 0.000 0.224 -1 S C 0.810 175.203 174.600 -0.345 0.000 1.042 -1 S CA 1.527 59.660 58.200 -0.111 0.000 0.935 -1 S CB 0.210 63.410 63.200 -0.000 0.000 0.801 -1 S HN 1.052 nan 8.310 nan 0.000 0.509 0 H N -0.420 118.655 119.070 0.009 0.000 2.946 0 H HA 0.549 5.101 4.556 -0.007 0.000 0.365 0 H C -0.732 174.601 175.328 0.009 0.000 1.197 0 H CA -0.925 55.119 56.048 -0.007 0.000 1.131 0 H CB 1.054 30.800 29.762 -0.027 0.000 1.849 0 H HN 0.075 nan 8.280 nan 0.000 0.555 1 M N 1.427 121.099 119.600 0.121 0.000 2.252 1 M HA -0.008 4.468 4.480 -0.007 0.000 0.333 1 M C 0.822 177.162 176.300 0.068 0.000 1.111 1 M CA 0.739 56.087 55.300 0.079 0.000 1.140 1 M CB 0.630 33.251 32.600 0.035 0.000 1.538 1 M HN 0.685 nan 8.290 nan 0.000 0.448 2 Q N 0.898 120.745 119.800 0.078 0.000 2.339 2 Q HA 0.004 4.340 4.340 -0.007 0.000 0.205 2 Q C 0.971 176.887 176.000 -0.140 0.000 0.925 2 Q CA 0.919 56.756 55.803 0.056 0.000 0.898 2 Q CB 0.418 29.291 28.738 0.224 0.000 1.013 2 Q HN 0.739 nan 8.270 nan 0.000 0.504 3 F N 0.063 119.782 119.950 -0.384 0.000 2.480 3 F HA 0.171 4.694 4.527 -0.007 0.000 0.280 3 F C 0.507 176.195 175.800 -0.185 0.000 1.002 3 F CA -0.110 57.567 58.000 -0.539 0.000 1.325 3 F CB 0.609 39.146 39.000 -0.772 0.000 1.134 3 F HN -0.354 nan 8.300 nan 0.000 0.646 4 V N 3.136 123.002 119.914 -0.080 0.000 2.555 4 V HA 0.035 4.151 4.120 -0.007 0.000 0.286 4 V C 0.721 176.716 176.094 -0.164 0.000 1.044 4 V CA -0.115 62.106 62.300 -0.132 0.000 1.026 4 V CB 0.800 32.609 31.823 -0.023 0.000 0.981 4 V HN 0.308 nan 8.190 nan 0.000 0.480 5 N N 3.133 121.703 118.700 -0.216 0.000 2.331 5 N HA 0.021 4.757 4.740 -0.007 0.000 0.180 5 N C 0.328 175.663 175.510 -0.293 0.000 1.019 5 N CA 0.967 53.871 53.050 -0.244 0.000 0.881 5 N CB 0.158 38.490 38.487 -0.258 0.000 0.972 5 N HN 0.649 nan 8.380 nan 0.000 0.435 6 K N -0.033 120.086 120.400 -0.467 0.000 2.532 6 K HA 0.273 4.589 4.320 -0.007 0.000 0.265 6 K C -0.914 175.283 176.600 -0.672 0.000 0.948 6 K CA -0.534 55.372 56.287 -0.635 0.000 0.842 6 K CB 2.049 33.984 32.500 -0.942 0.000 1.392 6 K HN -0.118 nan 8.250 nan 0.000 0.436 7 Q N 2.050 121.608 119.800 -0.403 0.000 2.534 7 Q HA 0.177 4.513 4.340 -0.007 0.000 0.223 7 Q C -0.891 174.992 176.000 -0.195 0.000 1.239 7 Q CA -0.119 55.547 55.803 -0.227 0.000 0.936 7 Q CB -0.157 28.519 28.738 -0.104 0.000 1.457 7 Q HN 0.240 nan 8.270 nan 0.000 0.547 8 F N 1.403 121.341 119.950 -0.019 0.000 2.418 8 F HA 0.148 4.671 4.527 -0.006 0.000 0.341 8 F C 0.949 176.724 175.800 -0.042 0.000 1.120 8 F CA -0.263 57.726 58.000 -0.018 0.000 1.232 8 F CB 0.547 39.507 39.000 -0.067 0.000 1.175 8 F HN 0.315 nan 8.300 nan 0.000 0.569 9 N N 1.373 120.207 118.700 0.224 0.000 2.370 9 N HA 0.065 4.801 4.740 -0.007 0.000 0.303 9 N C 0.466 176.067 175.510 0.152 0.000 1.103 9 N CA -0.601 52.535 53.050 0.143 0.000 0.848 9 N CB 1.137 39.700 38.487 0.127 0.000 1.235 9 N HN 0.638 nan 8.380 nan 0.000 0.496 10 Y N 2.410 122.713 120.300 0.005 0.000 2.256 10 Y HA -0.214 4.331 4.550 -0.007 0.000 0.288 10 Y C 2.122 178.152 175.900 0.216 0.000 1.155 10 Y CA 1.900 60.040 58.100 0.067 0.000 1.203 10 Y CB 0.222 38.703 38.460 0.034 0.000 0.980 10 Y HN 0.578 nan 8.280 nan 0.000 0.530 11 K N -0.750 119.739 120.400 0.148 0.000 2.296 11 K HA -0.030 4.286 4.320 -0.007 0.000 0.200 11 K C -0.056 176.572 176.600 0.045 0.000 1.048 11 K CA 0.682 57.016 56.287 0.079 0.000 0.966 11 K CB -0.332 32.238 32.500 0.118 0.000 0.754 11 K HN 0.037 nan 8.250 nan 0.000 0.466 12 D N 4.319 124.777 120.400 0.097 0.000 2.752 12 D HA -0.031 4.605 4.640 -0.007 0.000 0.225 12 D C -2.097 174.215 176.300 0.019 0.000 1.104 12 D CA -0.613 53.448 54.000 0.102 0.000 0.832 12 D CB 0.390 41.321 40.800 0.218 0.000 1.161 12 D HN 0.245 nan 8.370 nan 0.000 0.505 13 P HA 0.041 nan 4.420 nan 0.000 0.274 13 P C -0.113 177.155 177.300 -0.055 0.000 1.231 13 P CA -0.544 62.546 63.100 -0.017 0.000 0.790 13 P CB 0.716 32.423 31.700 0.012 0.000 0.951 14 V N 3.059 122.928 119.914 -0.076 0.000 2.673 14 V HA -0.073 4.043 4.120 -0.007 0.000 0.303 14 V C 1.503 177.575 176.094 -0.037 0.000 1.046 14 V CA 0.940 63.179 62.300 -0.102 0.000 1.126 14 V CB -0.221 31.577 31.823 -0.041 0.000 0.934 14 V HN 0.793 nan 8.190 nan 0.000 0.487 15 N N 1.843 120.519 118.700 -0.041 0.000 2.113 15 N HA 0.235 4.971 4.740 -0.007 0.000 0.223 15 N C 1.072 176.587 175.510 0.009 0.000 1.310 15 N CA 0.494 53.540 53.050 -0.006 0.000 0.896 15 N CB 0.858 39.345 38.487 -0.001 0.000 1.097 15 N HN 0.892 nan 8.380 nan 0.000 0.507 16 G N -0.388 108.421 108.800 0.015 0.000 2.189 16 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.267 16 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.267 16 G C 0.584 175.529 174.900 0.075 0.000 0.975 16 G CA 0.898 46.026 45.100 0.047 0.000 0.644 16 G HN 0.279 nan 8.290 nan 0.000 0.537 17 V N 0.460 120.407 119.914 0.055 0.000 2.939 17 V HA 0.229 4.345 4.120 -0.007 0.000 0.228 17 V C 1.856 177.957 176.094 0.013 0.000 1.162 17 V CA 2.034 64.363 62.300 0.048 0.000 1.222 17 V CB 0.184 32.012 31.823 0.009 0.000 1.053 17 V HN 0.472 nan 8.190 nan 0.000 0.504 18 D N -0.883 119.480 120.400 -0.062 0.000 2.500 18 D HA 0.231 4.867 4.640 -0.007 0.000 0.217 18 D C 0.079 176.197 176.300 -0.303 0.000 1.159 18 D CA 0.158 54.023 54.000 -0.225 0.000 0.828 18 D CB 0.282 41.048 40.800 -0.057 0.000 1.039 18 D HN 0.438 nan 8.370 nan 0.000 0.512 19 I N 0.748 121.195 120.570 -0.205 0.000 2.512 19 I HA 0.712 4.878 4.170 -0.007 0.000 0.287 19 I C -1.031 174.933 176.117 -0.255 0.000 1.069 19 I CA -0.938 60.117 61.300 -0.409 0.000 1.056 19 I CB 2.063 39.806 38.000 -0.429 0.000 1.229 19 I HN 0.085 nan 8.210 nan 0.000 0.429 20 A N 4.662 127.308 122.820 -0.289 0.000 2.604 20 A HA 0.696 5.012 4.320 -0.007 0.000 0.295 20 A C -1.852 175.526 177.584 -0.343 0.000 1.067 20 A CA -0.506 51.417 52.037 -0.190 0.000 0.683 20 A CB 1.006 20.001 19.000 -0.007 0.000 1.281 20 A HN 0.526 nan 8.150 nan 0.000 0.407 21 Y N 1.220 121.441 120.300 -0.133 0.000 2.377 21 Y HA 0.484 5.031 4.550 -0.006 0.000 0.330 21 Y C 0.852 176.659 175.900 -0.155 0.000 1.108 21 Y CA 0.776 58.798 58.100 -0.129 0.000 1.308 21 Y CB 0.734 39.144 38.460 -0.083 0.000 1.216 21 Y HN 0.661 nan 8.280 nan 0.000 0.518 22 I N -0.057 120.457 120.570 -0.092 0.000 3.042 22 I HA 0.756 4.922 4.170 -0.007 0.000 0.310 22 I C -1.500 174.492 176.117 -0.209 0.000 1.117 22 I CA -1.349 59.822 61.300 -0.215 0.000 1.003 22 I CB 2.830 40.590 38.000 -0.401 0.000 1.228 22 I HN 0.403 nan 8.210 nan 0.000 0.443 23 K N 3.676 123.920 120.400 -0.261 0.000 2.477 23 K HA 0.626 4.943 4.320 -0.007 0.000 0.255 23 K C -1.374 175.077 176.600 -0.248 0.000 0.952 23 K CA -0.680 55.459 56.287 -0.246 0.000 0.826 23 K CB 3.063 35.423 32.500 -0.233 0.000 1.331 23 K HN 0.529 nan 8.250 nan 0.000 0.437 24 I N 3.297 123.749 120.570 -0.197 0.000 2.342 24 I HA 0.221 4.388 4.170 -0.007 0.000 0.291 24 I C -2.171 173.784 176.117 -0.270 0.000 1.010 24 I CA -2.374 58.810 61.300 -0.193 0.000 1.308 24 I CB 0.971 38.878 38.000 -0.155 0.000 1.400 24 I HN 0.222 nan 8.210 nan 0.000 0.488 25 P HA 0.013 nan 4.420 nan 0.000 0.264 25 P C 0.069 177.173 177.300 -0.327 0.000 1.193 25 P CA 0.406 63.345 63.100 -0.268 0.000 0.763 25 P CB 0.074 31.640 31.700 -0.224 0.000 0.810 26 N N 2.178 120.741 118.700 -0.228 0.000 2.726 26 N HA -0.164 4.572 4.740 -0.007 0.000 0.307 26 N C 0.430 175.775 175.510 -0.276 0.000 1.207 26 N CA 0.651 53.583 53.050 -0.197 0.000 0.728 26 N CB -1.675 36.724 38.487 -0.147 0.000 1.017 26 N HN 0.431 nan 8.380 nan 0.000 0.559 27 V N -0.242 119.546 119.914 -0.211 0.000 5.720 27 V HA -0.229 3.888 4.120 -0.007 0.000 0.167 27 V C 2.047 178.085 176.094 -0.095 0.000 0.719 27 V CA 1.417 63.645 62.300 -0.122 0.000 0.518 27 V CB -2.081 29.667 31.823 -0.125 0.000 0.203 27 V HN 1.522 nan 8.190 nan 0.000 0.402 28 G N 1.633 110.396 108.800 -0.061 0.000 2.712 28 G HA2 -0.086 3.870 3.960 -0.007 0.000 0.212 28 G HA3 -0.086 3.870 3.960 -0.007 0.000 0.212 28 G C 1.079 175.976 174.900 -0.005 0.000 1.142 28 G CA 0.560 45.638 45.100 -0.036 0.000 0.789 28 G HN 0.743 nan 8.290 nan 0.000 0.535 29 Q N 0.047 119.852 119.800 0.009 0.000 2.119 29 Q HA 0.019 4.355 4.340 -0.007 0.000 0.201 29 Q C 1.693 177.726 176.000 0.055 0.000 0.972 29 Q CA 0.604 56.427 55.803 0.033 0.000 0.847 29 Q CB -0.508 28.265 28.738 0.059 0.000 0.903 29 Q HN 0.693 nan 8.270 nan 0.000 0.433 30 M N 0.854 120.495 119.600 0.068 0.000 2.241 30 M HA 0.168 4.644 4.480 -0.007 0.000 0.335 30 M C -0.062 176.278 176.300 0.066 0.000 1.122 30 M CA -0.576 54.796 55.300 0.119 0.000 1.164 30 M CB 0.802 33.498 32.600 0.159 0.000 1.459 30 M HN -0.010 nan 8.290 nan 0.000 0.461 31 Q N 2.270 122.125 119.800 0.091 0.000 2.199 31 Q HA 0.688 5.024 4.340 -0.007 0.000 0.232 31 Q C -2.699 173.292 176.000 -0.014 0.000 0.969 31 Q CA -1.936 53.894 55.803 0.045 0.000 0.925 31 Q CB 0.912 29.688 28.738 0.062 0.000 1.198 31 Q HN 0.501 nan 8.270 nan 0.000 0.494 32 P HA 0.070 nan 4.420 nan 0.000 0.274 32 P C -0.858 176.464 177.300 0.038 0.000 1.231 32 P CA -0.268 62.822 63.100 -0.016 0.000 0.790 32 P CB 1.002 32.729 31.700 0.045 0.000 0.951 33 V N -1.525 118.386 119.914 -0.006 0.000 2.876 33 V HA 0.513 4.629 4.120 -0.007 0.000 0.312 33 V C -0.183 175.888 176.094 -0.038 0.000 1.085 33 V CA -1.325 60.993 62.300 0.030 0.000 0.945 33 V CB 1.947 33.639 31.823 -0.217 0.000 1.017 33 V HN 0.405 nan 8.190 nan 0.000 0.428 34 K N 2.144 122.455 120.400 -0.149 0.000 2.339 34 K HA 0.710 5.027 4.320 -0.007 0.000 0.286 34 K C -0.157 176.277 176.600 -0.278 0.000 1.050 34 K CA 0.328 56.269 56.287 -0.577 0.000 0.956 34 K CB 0.898 32.967 32.500 -0.719 0.000 0.990 34 K HN 1.204 nan 8.250 nan 0.000 0.475 35 A N 4.003 126.580 122.820 -0.406 0.000 2.469 35 A HA 0.770 5.086 4.320 -0.007 0.000 0.299 35 A C -1.624 175.758 177.584 -0.337 0.000 1.098 35 A CA -0.766 51.222 52.037 -0.082 0.000 0.737 35 A CB 0.802 19.851 19.000 0.082 0.000 1.312 35 A HN 0.586 nan 8.150 nan 0.000 0.414 36 F N 0.356 120.331 119.950 0.041 0.000 2.539 36 F HA 0.479 5.002 4.527 -0.006 0.000 0.318 36 F C 0.253 175.746 175.800 -0.511 0.000 1.135 36 F CA -0.495 57.239 58.000 -0.445 0.000 0.915 36 F CB 2.443 41.014 39.000 -0.715 0.000 1.176 36 F HN 0.536 nan 8.300 nan 0.000 0.440 37 K N 4.709 124.623 120.400 -0.809 0.000 2.250 37 K HA 0.361 4.677 4.320 -0.007 0.000 0.280 37 K C 0.888 177.266 176.600 -0.370 0.000 1.098 37 K CA -0.184 55.433 56.287 -1.117 0.000 0.916 37 K CB 0.362 31.895 32.500 -1.612 0.000 1.209 37 K HN 0.856 nan 8.250 nan 0.000 0.461 38 I N 0.018 120.443 120.570 -0.241 0.000 2.876 38 I HA 0.163 4.329 4.170 -0.007 0.000 0.264 38 I C 0.295 176.279 176.117 -0.222 0.000 1.204 38 I CA 0.175 61.429 61.300 -0.076 0.000 1.485 38 I CB -0.051 37.876 38.000 -0.121 0.000 1.103 38 I HN 0.517 nan 8.210 nan 0.000 0.446 39 H N 0.229 119.036 119.070 -0.439 0.000 3.003 39 H HA 0.358 4.910 4.556 -0.007 0.000 0.327 39 H C -0.755 174.355 175.328 -0.363 0.000 1.353 39 H CA -0.891 54.845 56.048 -0.520 0.000 1.142 39 H CB 0.943 30.188 29.762 -0.862 0.000 1.864 39 H HN 0.046 nan 8.280 nan 0.000 0.529 40 N N 2.611 120.952 118.700 -0.598 0.000 2.217 40 N HA -0.063 4.673 4.740 -0.007 0.000 0.268 40 N C -0.269 175.224 175.510 -0.029 0.000 1.290 40 N CA 1.096 53.982 53.050 -0.274 0.000 0.831 40 N CB 0.230 38.545 38.487 -0.287 0.000 1.057 40 N HN 0.622 nan 8.380 nan 0.000 0.481 41 K N 0.784 121.201 120.400 0.028 0.000 3.472 41 K HA -0.197 4.119 4.320 -0.007 0.000 0.315 41 K C -0.612 176.085 176.600 0.162 0.000 1.320 41 K CA 0.954 57.318 56.287 0.129 0.000 0.962 41 K CB -2.170 30.404 32.500 0.125 0.000 1.251 41 K HN 0.628 nan 8.250 nan 0.000 0.443 42 I N -0.244 120.373 120.570 0.078 0.000 2.512 42 I HA 0.364 4.530 4.170 -0.007 0.000 0.287 42 I C -0.515 175.588 176.117 -0.024 0.000 1.069 42 I CA -0.756 60.591 61.300 0.078 0.000 1.056 42 I CB 1.254 39.264 38.000 0.017 0.000 1.229 42 I HN -0.098 nan 8.210 nan 0.000 0.429 43 W N 5.014 126.301 121.300 -0.023 0.000 2.781 43 W HA 0.709 5.365 4.660 -0.006 0.000 0.345 43 W C -0.824 175.722 176.519 0.045 0.000 1.085 43 W CA -0.747 56.594 57.345 -0.007 0.000 1.198 43 W CB 1.758 31.201 29.460 -0.027 0.000 1.423 43 W HN -0.022 nan 8.180 nan 0.000 0.532 44 V N 3.887 124.005 119.914 0.340 0.000 2.540 44 V HA 0.455 4.571 4.120 -0.007 0.000 0.302 44 V C -0.405 175.921 176.094 0.387 0.000 1.035 44 V CA -0.983 61.521 62.300 0.340 0.000 0.873 44 V CB 1.482 33.487 31.823 0.303 0.000 0.992 44 V HN 0.344 nan 8.190 nan 0.000 0.428 45 I N 6.863 127.632 120.570 0.332 0.000 2.371 45 I HA 0.334 4.500 4.170 -0.007 0.000 0.282 45 I C -2.228 173.996 176.117 0.178 0.000 1.031 45 I CA -1.760 59.702 61.300 0.270 0.000 1.180 45 I CB 2.120 40.241 38.000 0.202 0.000 1.336 45 I HN 0.440 nan 8.210 nan 0.000 0.467 46 P HA 0.202 nan 4.420 nan 0.000 0.220 46 P C -0.597 176.547 177.300 -0.259 0.000 1.806 46 P CA 0.147 63.093 63.100 -0.258 0.000 0.976 46 P CB 0.118 31.791 31.700 -0.046 0.000 1.952 47 E N 1.062 121.173 120.200 -0.148 0.000 2.367 47 E HA 0.348 4.694 4.350 -0.007 0.000 0.273 47 E C 0.120 176.703 176.600 -0.030 0.000 0.903 47 E CA -0.992 55.392 56.400 -0.026 0.000 0.764 47 E CB 1.923 31.767 29.700 0.240 0.000 1.252 47 E HN 0.113 nan 8.360 nan 0.000 0.446 48 R N 1.158 121.629 120.500 -0.049 0.000 2.623 48 R HA 0.039 4.375 4.340 -0.007 0.000 0.271 48 R C -0.030 176.263 176.300 -0.011 0.000 1.043 48 R CA -0.111 55.977 56.100 -0.021 0.000 1.083 48 R CB 0.034 30.308 30.300 -0.044 0.000 0.974 48 R HN 0.408 nan 8.270 nan 0.000 0.436 49 D N 1.689 122.105 120.400 0.027 0.000 2.435 49 D HA 0.011 4.647 4.640 -0.007 0.000 0.230 49 D C 0.443 176.626 176.300 -0.195 0.000 1.215 49 D CA -0.004 54.006 54.000 0.015 0.000 0.947 49 D CB 0.363 41.247 40.800 0.140 0.000 1.048 49 D HN 0.503 nan 8.370 nan 0.000 0.512 50 T N 0.054 114.225 114.554 -0.638 0.000 3.134 50 T HA 0.141 4.487 4.350 -0.007 0.000 0.260 50 T C 0.995 175.348 174.700 -0.579 0.000 1.027 50 T CA -0.261 61.486 62.100 -0.589 0.000 0.913 50 T CB -0.361 68.147 68.868 -0.600 0.000 1.046 50 T HN 0.163 nan 8.240 nan 0.000 0.553 51 F N 0.740 120.726 119.950 0.060 0.000 2.592 51 F HA 0.314 4.837 4.527 -0.007 0.000 0.280 51 F C 2.515 178.361 175.800 0.077 0.000 1.083 51 F CA -0.124 57.913 58.000 0.062 0.000 1.365 51 F CB -0.588 38.455 39.000 0.071 0.000 1.100 51 F HN 0.066 nan 8.300 nan 0.000 0.633 52 T N -0.417 114.274 114.554 0.228 0.000 2.942 52 T HA -0.050 4.296 4.350 -0.007 0.000 0.265 52 T C 0.747 175.504 174.700 0.094 0.000 1.062 52 T CA 0.881 63.063 62.100 0.137 0.000 1.139 52 T CB -0.280 68.547 68.868 -0.067 0.000 0.883 52 T HN -0.058 nan 8.240 nan 0.000 0.468 53 N N 0.959 119.695 118.700 0.060 0.000 2.372 53 N HA 0.220 4.956 4.740 -0.007 0.000 0.291 53 N C -2.122 173.419 175.510 0.052 0.000 1.024 53 N CA -2.251 50.828 53.050 0.048 0.000 0.873 53 N CB 2.488 40.985 38.487 0.017 0.000 1.206 53 N HN -0.081 nan 8.380 nan 0.000 0.486 54 P HA -0.024 nan 4.420 nan 0.000 0.222 54 P C 0.211 177.526 177.300 0.025 0.000 1.153 54 P CA 1.115 64.241 63.100 0.044 0.000 0.798 54 P CB 0.544 32.272 31.700 0.047 0.000 0.796 55 E N 0.235 120.449 120.200 0.023 0.000 2.502 55 E HA -0.013 4.333 4.350 -0.007 0.000 0.194 55 E C 0.102 176.708 176.600 0.010 0.000 1.062 55 E CA 0.466 56.875 56.400 0.015 0.000 0.867 55 E CB 0.045 29.756 29.700 0.017 0.000 0.888 55 E HN 0.547 nan 8.360 nan 0.000 0.510 56 E N 0.134 120.338 120.200 0.006 0.000 3.898 56 E HA 0.178 4.524 4.350 -0.007 0.000 0.219 56 E C 0.440 177.023 176.600 -0.028 0.000 1.207 56 E CA -0.277 56.122 56.400 -0.001 0.000 1.240 56 E CB 1.157 30.863 29.700 0.009 0.000 1.239 56 E HN 0.105 nan 8.360 nan 0.000 0.422 57 G N 1.433 110.214 108.800 -0.032 0.000 3.042 57 G HA2 -0.051 3.905 3.960 -0.007 0.000 0.212 57 G HA3 -0.051 3.905 3.960 -0.007 0.000 0.212 57 G C 0.290 175.146 174.900 -0.073 0.000 1.166 57 G CA 0.090 45.154 45.100 -0.061 0.000 0.767 57 G HN 0.405 nan 8.290 nan 0.000 0.546 58 D N -0.929 119.442 120.400 -0.048 0.000 2.559 58 D HA 0.270 4.906 4.640 -0.007 0.000 0.250 58 D C 0.475 176.764 176.300 -0.018 0.000 1.135 58 D CA -0.748 53.228 54.000 -0.039 0.000 0.955 58 D CB 1.132 41.917 40.800 -0.026 0.000 1.442 58 D HN -0.024 nan 8.370 nan 0.000 0.471 59 L N -0.251 120.968 121.223 -0.007 0.000 2.640 59 L HA 0.160 4.496 4.340 -0.007 0.000 0.230 59 L C 0.568 177.467 176.870 0.048 0.000 1.123 59 L CA -0.320 54.538 54.840 0.030 0.000 0.900 59 L CB -0.237 41.836 42.059 0.024 0.000 1.146 59 L HN 0.196 nan 8.230 nan 0.000 0.484 60 N N 2.049 120.750 118.700 0.001 0.000 2.518 60 N HA 0.175 4.912 4.740 -0.007 0.000 0.266 60 N C -2.220 173.227 175.510 -0.106 0.000 1.196 60 N CA -0.975 52.048 53.050 -0.045 0.000 0.947 60 N CB 0.545 38.998 38.487 -0.056 0.000 1.098 60 N HN -0.052 nan 8.380 nan 0.000 0.450 61 P HA 0.186 nan 4.420 nan 0.000 0.271 61 P C -2.105 174.996 177.300 -0.332 0.000 1.218 61 P CA -0.715 62.015 63.100 -0.616 0.000 0.780 61 P CB -0.077 30.988 31.700 -1.058 0.000 0.901 62 P HA 0.299 nan 4.420 nan 0.000 0.307 62 P C -2.024 175.194 177.300 -0.137 0.000 1.306 62 P CA -0.941 62.081 63.100 -0.131 0.000 0.742 62 P CB -1.604 30.065 31.700 -0.053 0.000 1.349 68 V N 2.796 122.763 119.914 0.090 0.000 2.649 68 V HA 0.152 4.268 4.120 -0.007 0.000 0.292 68 V C -1.589 174.538 176.094 0.053 0.000 1.055 68 V CA -1.330 61.004 62.300 0.057 0.000 1.023 68 V CB 1.280 33.133 31.823 0.051 0.000 0.992 68 V HN 0.680 nan 8.190 nan 0.000 0.480 69 P HA -0.172 nan 4.420 nan 0.000 0.212 69 P C 0.183 177.495 177.300 0.020 0.000 1.128 69 P CA 1.356 64.469 63.100 0.022 0.000 0.961 69 P CB -0.105 31.602 31.700 0.011 0.000 0.782 70 V N 0.107 120.021 119.914 -0.000 0.000 2.267 70 V HA 0.267 4.383 4.120 -0.007 0.000 0.254 70 V C 0.412 176.484 176.094 -0.038 0.000 1.144 70 V CA 0.132 62.420 62.300 -0.020 0.000 0.992 70 V CB -0.758 31.038 31.823 -0.046 0.000 1.199 70 V HN 0.262 nan 8.190 nan 0.000 0.493 71 S N 3.271 118.961 115.700 -0.017 0.000 2.638 71 S HA 0.840 5.306 4.470 -0.007 0.000 0.274 71 S C -1.407 173.166 174.600 -0.045 0.000 1.157 71 S CA -0.868 57.278 58.200 -0.090 0.000 0.826 71 S CB 2.497 65.647 63.200 -0.083 0.000 1.139 71 S HN 0.455 nan 8.310 nan 0.000 0.474 72 Y N 0.016 120.059 120.300 -0.427 0.000 2.479 72 Y HA 0.659 5.205 4.550 -0.006 0.000 0.338 72 Y C -2.417 173.157 175.900 -0.543 0.000 1.055 72 Y CA -0.993 56.898 58.100 -0.347 0.000 1.023 72 Y CB 1.356 39.609 38.460 -0.345 0.000 1.287 72 Y HN 0.821 nan 8.280 nan 0.000 0.447 73 Y N 3.862 123.687 120.300 -0.792 0.000 2.425 73 Y HA 0.550 5.096 4.550 -0.006 0.000 0.344 73 Y C -0.878 174.614 175.900 -0.679 0.000 0.969 73 Y CA -0.930 56.841 58.100 -0.548 0.000 1.052 73 Y CB 2.134 40.425 38.460 -0.282 0.000 1.215 73 Y HN 0.569 nan 8.280 nan 0.000 0.451 74 D N 0.366 120.641 120.400 -0.208 0.000 2.296 74 D HA 0.063 4.699 4.640 -0.007 0.000 0.224 74 D C 0.143 176.479 176.300 0.061 0.000 1.324 74 D CA -0.140 53.812 54.000 -0.079 0.000 0.940 74 D CB 0.799 41.570 40.800 -0.049 0.000 1.492 74 D HN 0.446 nan 8.370 nan 0.000 0.531 75 S N 0.987 116.718 115.700 0.051 0.000 2.474 75 S HA -0.104 4.362 4.470 -0.007 0.000 0.235 75 S C 1.448 176.087 174.600 0.065 0.000 0.997 75 S CA 1.118 59.352 58.200 0.057 0.000 0.949 75 S CB -0.131 63.086 63.200 0.029 0.000 0.766 75 S HN 0.395 nan 8.310 nan 0.000 0.517 76 T N 0.532 115.138 114.554 0.086 0.000 3.067 76 T HA 0.108 4.454 4.350 -0.007 0.000 0.261 76 T C 0.277 175.056 174.700 0.132 0.000 1.110 76 T CA 0.017 62.171 62.100 0.089 0.000 1.113 76 T CB -0.442 68.478 68.868 0.087 0.000 0.917 76 T HN 0.592 nan 8.240 nan 0.000 0.499 77 Y N 2.722 123.070 120.300 0.081 0.000 2.650 77 Y HA 0.273 4.819 4.550 -0.007 0.000 0.331 77 Y C 0.519 176.468 175.900 0.082 0.000 1.165 77 Y CA -1.589 56.586 58.100 0.125 0.000 1.473 77 Y CB -0.066 38.523 38.460 0.215 0.000 1.224 77 Y HN 0.042 nan 8.280 nan 0.000 0.533 78 L N 4.833 125.724 121.223 -0.554 0.000 3.783 78 L HA -0.237 4.099 4.340 -0.007 0.000 0.409 78 L C 0.498 177.197 176.870 -0.284 0.000 1.223 78 L CA 1.478 55.956 54.840 -0.605 0.000 0.888 78 L CB -1.922 39.571 42.059 -0.943 0.000 2.018 78 L HN 0.781 nan 8.230 nan 0.000 0.780 79 S N -3.368 112.241 115.700 -0.151 0.000 2.650 79 S HA 0.508 4.974 4.470 -0.007 0.000 0.240 79 S C 0.570 175.138 174.600 -0.054 0.000 1.007 79 S CA 0.262 58.416 58.200 -0.076 0.000 0.984 79 S CB 0.445 63.629 63.200 -0.026 0.000 0.910 79 S HN 0.777 nan 8.310 nan 0.000 0.509 80 T N -1.666 112.839 114.554 -0.082 0.000 2.916 80 T HA 0.524 4.870 4.350 -0.007 0.000 0.292 80 T C -0.113 174.514 174.700 -0.123 0.000 1.055 80 T CA -0.556 61.510 62.100 -0.056 0.000 1.009 80 T CB 1.531 70.387 68.868 -0.020 0.000 1.118 80 T HN -0.192 nan 8.240 nan 0.000 0.497 81 D N 0.946 121.306 120.400 -0.067 0.000 2.123 81 D HA -0.106 4.530 4.640 -0.007 0.000 0.196 81 D C 1.758 178.001 176.300 -0.096 0.000 0.992 81 D CA 1.182 55.130 54.000 -0.088 0.000 0.833 81 D CB -0.177 40.700 40.800 0.127 0.000 0.954 81 D HN 0.500 nan 8.370 nan 0.000 0.455 82 N N 0.736 119.418 118.700 -0.030 0.000 2.166 82 N HA -0.117 4.619 4.740 -0.007 0.000 0.186 82 N C 1.633 177.122 175.510 -0.034 0.000 1.019 82 N CA 0.690 53.734 53.050 -0.009 0.000 0.856 82 N CB -0.151 38.344 38.487 0.012 0.000 0.993 82 N HN 0.424 nan 8.380 nan 0.000 0.426 83 E N 0.744 120.905 120.200 -0.063 0.000 2.072 83 E HA -0.067 4.280 4.350 -0.007 0.000 0.191 83 E C 1.758 178.303 176.600 -0.091 0.000 0.985 83 E CA 0.838 57.207 56.400 -0.051 0.000 0.801 83 E CB 0.060 29.715 29.700 -0.075 0.000 0.750 83 E HN 0.344 nan 8.360 nan 0.000 0.452 84 K N 0.690 120.936 120.400 -0.256 0.000 2.097 84 K HA -0.180 4.136 4.320 -0.007 0.000 0.206 84 K C 1.883 178.368 176.600 -0.192 0.000 1.049 84 K CA 1.497 57.556 56.287 -0.380 0.000 0.933 84 K CB -0.111 31.811 32.500 -0.963 0.000 0.717 84 K HN 0.045 nan 8.250 nan 0.000 0.442 85 D N 0.895 121.213 120.400 -0.136 0.000 2.097 85 D HA -0.181 4.455 4.640 -0.007 0.000 0.195 85 D C 1.746 178.067 176.300 0.035 0.000 0.989 85 D CA 1.302 55.317 54.000 0.024 0.000 0.827 85 D CB -0.067 40.775 40.800 0.070 0.000 0.966 85 D HN 0.059 nan 8.370 nan 0.000 0.456 86 N N -1.513 117.206 118.700 0.032 0.000 2.188 86 N HA -0.194 4.542 4.740 -0.007 0.000 0.184 86 N C 1.590 177.141 175.510 0.069 0.000 1.018 86 N CA 0.946 54.020 53.050 0.040 0.000 0.858 86 N CB -0.311 38.194 38.487 0.031 0.000 0.989 86 N HN 0.324 nan 8.380 nan 0.000 0.426 87 Y N 0.170 120.460 120.300 -0.018 0.000 2.145 87 Y HA -0.181 4.365 4.550 -0.006 0.000 0.286 87 Y C 2.054 177.973 175.900 0.031 0.000 1.145 87 Y CA 1.315 59.427 58.100 0.019 0.000 1.148 87 Y CB -0.438 38.024 38.460 0.003 0.000 0.981 87 Y HN 0.124 nan 8.280 nan 0.000 0.507 88 L N 1.021 122.379 121.223 0.225 0.000 2.042 88 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 88 L C 2.103 178.999 176.870 0.043 0.000 1.076 88 L CA 1.978 56.880 54.840 0.104 0.000 0.749 88 L CB -0.684 41.333 42.059 -0.070 0.000 0.893 88 L HN 0.164 nan 8.230 nan 0.000 0.432 89 K N -1.216 119.201 120.400 0.027 0.000 2.155 89 K HA -0.002 4.314 4.320 -0.007 0.000 0.203 89 K C 1.990 178.589 176.600 -0.002 0.000 1.052 89 K CA 0.906 57.205 56.287 0.021 0.000 0.948 89 K CB -0.522 31.988 32.500 0.017 0.000 0.728 89 K HN 0.504 nan 8.250 nan 0.000 0.448 90 G N 0.822 109.595 108.800 -0.044 0.000 2.404 90 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.215 90 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.215 90 G C 1.552 176.413 174.900 -0.065 0.000 1.174 90 G CA 0.546 45.589 45.100 -0.094 0.000 0.780 90 G HN 0.071 nan 8.290 nan 0.000 0.537 91 V N 0.991 120.864 119.914 -0.069 0.000 2.343 91 V HA -0.187 3.929 4.120 -0.007 0.000 0.247 91 V C 3.168 179.392 176.094 0.217 0.000 1.051 91 V CA 2.351 64.680 62.300 0.049 0.000 1.036 91 V CB -0.881 30.974 31.823 0.054 0.000 0.654 91 V HN 0.382 nan 8.190 nan 0.000 0.451 92 T N -0.506 114.149 114.554 0.168 0.000 2.652 92 T HA -0.293 4.053 4.350 -0.007 0.000 0.267 92 T C 1.978 176.776 174.700 0.162 0.000 1.039 92 T CA 2.076 64.286 62.100 0.183 0.000 1.153 92 T CB -0.236 68.697 68.868 0.108 0.000 0.863 92 T HN 0.427 nan 8.240 nan 0.000 0.428 93 K N 0.489 120.940 120.400 0.085 0.000 2.103 93 K HA -0.009 4.307 4.320 -0.007 0.000 0.207 93 K C 2.211 178.848 176.600 0.061 0.000 1.048 93 K CA 1.054 57.379 56.287 0.065 0.000 0.930 93 K CB -0.263 32.255 32.500 0.031 0.000 0.716 93 K HN 0.289 nan 8.250 nan 0.000 0.444 94 L N -0.302 120.931 121.223 0.017 0.000 2.093 94 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 94 L C 2.165 178.970 176.870 -0.109 0.000 1.085 94 L CA 0.995 55.792 54.840 -0.072 0.000 0.755 94 L CB -0.405 41.553 42.059 -0.170 0.000 0.904 94 L HN 0.140 nan 8.230 nan 0.000 0.435 95 F N 0.471 120.391 119.950 -0.050 0.000 2.134 95 F HA -0.209 4.314 4.527 -0.007 0.000 0.299 95 F C 2.717 178.508 175.800 -0.015 0.000 1.097 95 F CA 1.307 59.273 58.000 -0.058 0.000 1.264 95 F CB -0.213 38.806 39.000 0.033 0.000 1.001 95 F HN 0.050 nan 8.300 nan 0.000 0.479 96 E N -0.098 120.223 120.200 0.202 0.000 2.106 96 E HA -0.204 4.142 4.350 -0.007 0.000 0.192 96 E C 2.262 178.902 176.600 0.068 0.000 0.984 96 E CA 0.822 57.308 56.400 0.144 0.000 0.806 96 E CB -0.427 29.336 29.700 0.105 0.000 0.750 96 E HN 0.374 nan 8.360 nan 0.000 0.458 97 R N 0.728 121.246 120.500 0.029 0.000 2.073 97 R HA -0.065 4.271 4.340 -0.007 0.000 0.234 97 R C 2.461 178.859 176.300 0.164 0.000 1.134 97 R CA 1.081 57.183 56.100 0.004 0.000 0.952 97 R CB -0.280 30.000 30.300 -0.032 0.000 0.850 97 R HN 0.087 nan 8.270 nan 0.000 0.433 98 I N -0.401 120.254 120.570 0.142 0.000 2.179 98 I HA -0.296 3.870 4.170 -0.007 0.000 0.242 98 I C 1.912 178.064 176.117 0.058 0.000 1.088 98 I CA 1.295 62.690 61.300 0.159 0.000 1.357 98 I CB -0.301 37.639 38.000 -0.099 0.000 1.051 98 I HN 0.255 nan 8.210 nan 0.000 0.409 99 Y N 1.278 121.520 120.300 -0.097 0.000 2.574 99 Y HA -0.193 4.353 4.550 -0.006 0.000 0.294 99 Y C 2.728 178.595 175.900 -0.054 0.000 1.142 99 Y CA 1.142 59.175 58.100 -0.113 0.000 1.314 99 Y CB -0.101 38.300 38.460 -0.097 0.000 0.991 99 Y HN 0.232 nan 8.280 nan 0.000 0.555 100 S N -1.328 114.373 115.700 0.001 0.000 2.515 100 S HA -0.035 4.431 4.470 -0.007 0.000 0.231 100 S C 0.909 175.490 174.600 -0.031 0.000 0.987 100 S CA 0.382 58.535 58.200 -0.079 0.000 0.936 100 S CB -1.029 61.911 63.200 -0.435 0.000 0.766 100 S HN 0.381 nan 8.310 nan 0.000 0.528 101 T N -1.496 113.006 114.554 -0.087 0.000 2.925 101 T HA 0.438 4.784 4.350 -0.007 0.000 0.285 101 T C 0.371 174.905 174.700 -0.276 0.000 1.021 101 T CA -0.551 61.475 62.100 -0.122 0.000 1.042 101 T CB 1.612 70.326 68.868 -0.258 0.000 1.037 101 T HN -0.047 nan 8.240 nan 0.000 0.481 102 D N 0.260 120.522 120.400 -0.231 0.000 2.144 102 D HA -0.087 4.549 4.640 -0.007 0.000 0.200 102 D C 1.771 177.744 176.300 -0.544 0.000 0.978 102 D CA 0.611 54.431 54.000 -0.300 0.000 0.833 102 D CB -0.200 40.542 40.800 -0.097 0.000 0.961 102 D HN 0.447 nan 8.370 nan 0.000 0.470 103 L N 0.183 120.776 121.223 -1.051 0.000 2.079 103 L HA 0.023 4.359 4.340 -0.007 0.000 0.210 103 L C 2.206 178.637 176.870 -0.732 0.000 1.081 103 L CA 2.114 56.263 54.840 -1.153 0.000 0.752 103 L CB -0.858 39.994 42.059 -2.010 0.000 0.896 103 L HN 0.126 nan 8.230 nan 0.000 0.433 104 G N -1.299 107.195 108.800 -0.510 0.000 2.403 104 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.216 104 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.216 104 G C 1.738 176.456 174.900 -0.304 0.000 1.154 104 G CA 0.505 45.497 45.100 -0.180 0.000 0.784 104 G HN 0.351 nan 8.290 nan 0.000 0.538 105 R N -0.437 119.787 120.500 -0.461 0.000 2.081 105 R HA 0.057 4.394 4.340 -0.007 0.000 0.235 105 R C 2.706 178.857 176.300 -0.248 0.000 1.131 105 R CA 1.362 57.153 56.100 -0.514 0.000 0.960 105 R CB -0.367 29.526 30.300 -0.677 0.000 0.856 105 R HN 0.332 nan 8.270 nan 0.000 0.436 106 M N 0.251 119.697 119.600 -0.256 0.000 2.082 106 M HA -0.222 4.254 4.480 -0.007 0.000 0.258 106 M C 2.283 178.456 176.300 -0.212 0.000 1.071 106 M CA 1.603 56.821 55.300 -0.137 0.000 1.103 106 M CB -0.451 32.116 32.600 -0.055 0.000 1.307 106 M HN 0.138 nan 8.290 nan 0.000 0.409 107 L N 0.418 121.302 121.223 -0.566 0.000 2.017 107 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 107 L C 2.065 178.743 176.870 -0.321 0.000 1.073 107 L CA 1.844 56.193 54.840 -0.818 0.000 0.745 107 L CB -0.574 40.997 42.059 -0.813 0.000 0.894 107 L HN 0.267 nan 8.230 nan 0.000 0.432 108 L N -1.281 119.808 121.223 -0.224 0.000 2.093 108 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 108 L C 2.309 179.206 176.870 0.044 0.000 1.085 108 L CA 1.460 56.215 54.840 -0.142 0.000 0.755 108 L CB -0.862 40.956 42.059 -0.402 0.000 0.904 108 L HN 0.287 nan 8.230 nan 0.000 0.435 109 T N -0.995 113.605 114.554 0.075 0.000 2.708 109 T HA -0.176 4.170 4.350 -0.007 0.000 0.266 109 T C 2.130 176.911 174.700 0.135 0.000 1.037 109 T CA 1.716 63.901 62.100 0.142 0.000 1.146 109 T CB -0.173 68.765 68.868 0.117 0.000 0.865 109 T HN 0.267 nan 8.240 nan 0.000 0.435 110 S N 1.185 116.952 115.700 0.111 0.000 2.374 110 S HA -0.055 4.411 4.470 -0.007 0.000 0.227 110 S C 2.047 176.812 174.600 0.275 0.000 1.037 110 S CA 1.027 59.336 58.200 0.181 0.000 1.024 110 S CB -0.487 62.820 63.200 0.178 0.000 0.861 110 S HN 0.408 nan 8.310 nan 0.000 0.456 111 I N 0.992 121.670 120.570 0.181 0.000 2.179 111 I HA -0.137 4.029 4.170 -0.007 0.000 0.242 111 I C 2.132 178.354 176.117 0.175 0.000 1.088 111 I CA 0.927 62.339 61.300 0.188 0.000 1.357 111 I CB -0.389 37.681 38.000 0.118 0.000 1.051 111 I HN 0.151 nan 8.210 nan 0.000 0.409 112 V N 0.677 120.701 119.914 0.182 0.000 2.427 112 V HA -0.194 3.922 4.120 -0.007 0.000 0.248 112 V C 2.442 178.603 176.094 0.112 0.000 1.051 112 V CA 1.502 63.908 62.300 0.177 0.000 1.048 112 V CB -0.770 31.201 31.823 0.246 0.000 0.666 112 V HN 0.364 nan 8.190 nan 0.000 0.456 113 R N 0.762 121.331 120.500 0.114 0.000 2.235 113 R HA 0.025 4.361 4.340 -0.007 0.000 0.213 113 R C 1.744 178.020 176.300 -0.040 0.000 1.059 113 R CA 0.881 57.012 56.100 0.053 0.000 0.997 113 R CB -0.711 29.651 30.300 0.103 0.000 0.884 113 R HN 0.523 nan 8.270 nan 0.000 0.462 114 G N 1.471 110.239 108.800 -0.052 0.000 3.455 114 G HA2 0.181 4.137 3.960 -0.007 0.000 0.250 114 G HA3 0.181 4.137 3.960 -0.007 0.000 0.250 114 G C 0.214 174.971 174.900 -0.237 0.000 1.071 114 G CA -0.439 44.401 45.100 -0.434 0.000 1.812 114 G HN 0.110 nan 8.290 nan 0.000 0.643 115 I N 1.361 121.867 120.570 -0.107 0.000 2.741 115 I HA 0.051 4.217 4.170 -0.007 0.000 0.288 115 I C -1.752 174.499 176.117 0.224 0.000 1.192 115 I CA -1.405 59.933 61.300 0.064 0.000 1.426 115 I CB 0.977 38.983 38.000 0.011 0.000 1.367 115 I HN 0.096 nan 8.210 nan 0.000 0.563 116 P HA -0.088 nan 4.420 nan 0.000 0.265 116 P C -0.413 177.146 177.300 0.432 0.000 1.193 116 P CA -0.033 63.241 63.100 0.290 0.000 0.765 116 P CB 0.282 32.127 31.700 0.241 0.000 0.823 117 F N 3.286 123.283 119.950 0.077 0.000 2.506 117 F HA 0.165 4.688 4.527 -0.007 0.000 0.351 117 F C -0.109 175.656 175.800 -0.058 0.000 1.136 117 F CA -0.376 57.412 58.000 -0.354 0.000 1.298 117 F CB 0.218 38.784 39.000 -0.723 0.000 1.145 117 F HN 0.325 nan 8.300 nan 0.000 0.593 118 W N 5.450 126.025 121.300 -1.208 0.000 1.836 118 W HA 0.380 5.036 4.660 -0.006 0.000 0.449 118 W C 0.803 176.666 176.519 -1.094 0.000 0.787 118 W CA -0.834 56.028 57.345 -0.805 0.000 1.729 118 W CB 0.420 29.605 29.460 -0.458 0.000 1.802 118 W HN 0.670 nan 8.180 nan 0.000 0.257 119 G N 0.195 108.689 108.800 -0.510 0.000 3.936 119 G HA2 0.257 4.213 3.960 -0.007 0.000 0.296 119 G HA3 0.257 4.213 3.960 -0.007 0.000 0.296 119 G C 1.150 176.060 174.900 0.017 0.000 1.121 119 G CA 0.031 45.037 45.100 -0.157 0.000 0.899 119 G HN 0.504 nan 8.290 nan 0.000 0.542 120 G N -0.044 108.715 108.800 -0.068 0.000 2.777 120 G HA2 0.177 4.133 3.960 -0.007 0.000 0.211 120 G HA3 0.177 4.133 3.960 -0.007 0.000 0.211 120 G C 0.806 175.724 174.900 0.029 0.000 1.149 120 G CA 0.429 45.519 45.100 -0.017 0.000 0.785 120 G HN 0.466 nan 8.290 nan 0.000 0.536 121 S N -0.379 115.334 115.700 0.022 0.000 2.610 121 S HA 0.377 4.843 4.470 -0.007 0.000 0.273 121 S C 1.758 176.396 174.600 0.063 0.000 1.274 121 S CA 0.258 58.482 58.200 0.040 0.000 1.023 121 S CB 1.249 64.471 63.200 0.037 0.000 0.962 121 S HN 0.282 nan 8.310 nan 0.000 0.523 122 T N 1.209 115.798 114.554 0.059 0.000 3.065 122 T HA 0.256 4.602 4.350 -0.007 0.000 0.252 122 T C 0.567 175.298 174.700 0.052 0.000 1.099 122 T CA 0.017 62.154 62.100 0.061 0.000 1.063 122 T CB -0.224 68.677 68.868 0.054 0.000 0.948 122 T HN 0.421 nan 8.240 nan 0.000 0.506 123 I N 4.522 125.120 120.570 0.047 0.000 2.352 123 I HA 0.222 4.388 4.170 -0.007 0.000 0.290 123 I C 0.849 176.996 176.117 0.050 0.000 1.036 123 I CA -1.506 59.820 61.300 0.043 0.000 1.336 123 I CB 0.829 38.852 38.000 0.038 0.000 1.407 123 I HN 0.304 nan 8.210 nan 0.000 0.497 124 D N 2.938 123.368 120.400 0.050 0.000 2.336 124 D HA -0.102 4.534 4.640 -0.007 0.000 0.229 124 D C 1.132 177.463 176.300 0.051 0.000 1.061 124 D CA 0.391 54.425 54.000 0.057 0.000 0.875 124 D CB 0.031 40.865 40.800 0.056 0.000 0.904 124 D HN 0.616 nan 8.370 nan 0.000 0.525 125 T N -3.046 111.534 114.554 0.043 0.000 3.054 125 T HA 0.111 4.458 4.350 -0.007 0.000 0.255 125 T C 0.428 175.154 174.700 0.044 0.000 1.035 125 T CA -0.478 61.645 62.100 0.038 0.000 0.941 125 T CB 0.274 69.159 68.868 0.029 0.000 1.026 125 T HN 0.111 nan 8.240 nan 0.000 0.533 126 E N 1.174 121.404 120.200 0.051 0.000 2.176 126 E HA 0.502 4.848 4.350 -0.007 0.000 0.267 126 E C -1.028 175.613 176.600 0.067 0.000 0.893 126 E CA -0.778 55.658 56.400 0.060 0.000 0.761 126 E CB 1.135 30.868 29.700 0.055 0.000 1.133 126 E HN 0.374 nan 8.360 nan 0.000 0.409 127 L N 4.450 125.731 121.223 0.097 0.000 2.292 127 L HA 0.469 4.805 4.340 -0.007 0.000 0.284 127 L C -0.006 177.037 176.870 0.288 0.000 1.065 127 L CA -0.278 54.648 54.840 0.143 0.000 0.806 127 L CB 1.040 43.181 42.059 0.136 0.000 1.175 127 L HN 0.444 nan 8.230 nan 0.000 0.431 128 K N 2.170 122.684 120.400 0.190 0.000 2.498 128 K HA 0.420 4.736 4.320 -0.007 0.000 0.254 128 K C -1.114 175.200 176.600 -0.477 0.000 0.933 128 K CA -0.652 55.603 56.287 -0.052 0.000 0.806 128 K CB 2.813 35.272 32.500 -0.068 0.000 1.301 128 K HN 0.275 nan 8.250 nan 0.000 0.432 129 V N 4.588 123.762 119.914 -1.234 0.000 3.237 129 V HA 0.226 4.342 4.120 -0.007 0.000 0.305 129 V C -0.137 175.638 176.094 -0.533 0.000 1.096 129 V CA 0.090 61.585 62.300 -1.342 0.000 1.130 129 V CB 0.602 31.628 31.823 -1.329 0.000 1.048 129 V HN 0.624 nan 8.190 nan 0.000 0.484 130 I N 4.480 124.850 120.570 -0.334 0.000 2.339 130 I HA 0.306 4.472 4.170 -0.007 0.000 0.290 130 I C 0.804 176.874 176.117 -0.078 0.000 0.994 130 I CA -0.586 60.650 61.300 -0.106 0.000 1.191 130 I CB 1.618 39.629 38.000 0.018 0.000 1.343 130 I HN 0.832 nan 8.210 nan 0.000 0.458 131 D N 2.683 123.044 120.400 -0.066 0.000 2.221 131 D HA -0.195 4.441 4.640 -0.007 0.000 0.204 131 D C 1.512 177.781 176.300 -0.052 0.000 0.982 131 D CA 1.401 55.353 54.000 -0.080 0.000 0.857 131 D CB -0.462 40.286 40.800 -0.087 0.000 0.934 131 D HN 0.454 nan 8.370 nan 0.000 0.475 132 T N 0.726 115.283 114.554 0.004 0.000 2.714 132 T HA -0.176 4.170 4.350 -0.007 0.000 0.268 132 T C 1.052 175.833 174.700 0.135 0.000 1.036 132 T CA 1.615 63.757 62.100 0.070 0.000 1.148 132 T CB -0.324 68.654 68.868 0.184 0.000 0.856 132 T HN 0.255 nan 8.240 nan 0.000 0.462 133 N N 0.318 119.078 118.700 0.100 0.000 2.295 133 N HA 0.196 4.932 4.740 -0.007 0.000 0.221 133 N C -0.615 174.942 175.510 0.079 0.000 1.129 133 N CA 0.011 53.137 53.050 0.127 0.000 0.836 133 N CB -0.139 38.422 38.487 0.123 0.000 1.040 133 N HN 0.394 nan 8.380 nan 0.000 0.494 134 C N 0.231 119.551 119.300 0.032 0.000 2.971 134 C HA 0.696 5.152 4.460 -0.007 0.000 0.310 134 C C 0.203 175.155 174.990 -0.063 0.000 1.285 134 C CA -1.248 57.757 59.018 -0.022 0.000 1.593 134 C CB 1.394 29.096 27.740 -0.064 0.000 2.076 134 C HN 0.297 nan 8.230 nan 0.000 0.472 135 I N -0.101 120.384 120.570 -0.142 0.000 2.740 135 I HA 0.589 4.756 4.170 -0.007 0.000 0.303 135 I C -0.940 175.012 176.117 -0.275 0.000 1.044 135 I CA -0.467 60.694 61.300 -0.231 0.000 1.064 135 I CB 1.389 39.172 38.000 -0.361 0.000 1.249 135 I HN 0.450 nan 8.210 nan 0.000 0.433 136 N N 3.673 122.165 118.700 -0.347 0.000 2.426 136 N HA 0.346 5.082 4.740 -0.007 0.000 0.257 136 N C -0.812 174.480 175.510 -0.362 0.000 1.002 136 N CA -0.344 52.449 53.050 -0.429 0.000 0.942 136 N CB 2.133 40.140 38.487 -0.800 0.000 1.112 136 N HN 0.419 nan 8.380 nan 0.000 0.499 137 V N 4.046 123.820 119.914 -0.232 0.000 2.364 137 V HA 0.233 4.349 4.120 -0.007 0.000 0.272 137 V C 0.566 176.661 176.094 0.001 0.000 1.036 137 V CA -0.833 61.375 62.300 -0.153 0.000 0.880 137 V CB 0.641 32.401 31.823 -0.104 0.000 0.991 137 V HN 0.407 nan 8.190 nan 0.000 0.460 138 I N 5.058 125.659 120.570 0.051 0.000 2.556 138 I HA 0.207 4.374 4.170 -0.007 0.000 0.284 138 I C 0.527 176.700 176.117 0.094 0.000 1.114 138 I CA -0.155 61.234 61.300 0.149 0.000 1.418 138 I CB 0.344 38.436 38.000 0.153 0.000 1.394 138 I HN 0.575 nan 8.210 nan 0.000 0.552 139 Q N 7.733 127.583 119.800 0.083 0.000 2.222 139 Q HA 0.324 4.660 4.340 -0.007 0.000 0.252 139 Q C -1.513 174.509 176.000 0.037 0.000 0.926 139 Q CA -1.846 53.988 55.803 0.052 0.000 0.899 139 Q CB 0.787 29.550 28.738 0.041 0.000 1.250 139 Q HN 0.271 nan 8.270 nan 0.000 0.441 140 P HA -0.244 nan 4.420 nan 0.000 0.220 140 P C 0.602 177.906 177.300 0.006 0.000 1.155 140 P CA 1.849 64.962 63.100 0.021 0.000 0.880 140 P CB 0.221 31.931 31.700 0.018 0.000 0.790 141 D N -2.565 117.836 120.400 0.001 0.000 2.347 141 D HA 0.013 4.649 4.640 -0.007 0.000 0.215 141 D C 1.518 177.802 176.300 -0.026 0.000 0.976 141 D CA 1.210 55.204 54.000 -0.011 0.000 0.884 141 D CB -0.742 40.052 40.800 -0.010 0.000 0.915 141 D HN 0.324 nan 8.370 nan 0.000 0.526 142 G N 0.033 108.816 108.800 -0.028 0.000 2.238 142 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.217 142 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.217 142 G C 0.418 175.259 174.900 -0.098 0.000 0.996 142 G CA 0.269 45.333 45.100 -0.060 0.000 0.632 142 G HN 0.801 nan 8.290 nan 0.000 0.503 143 S N 0.228 115.890 115.700 -0.062 0.000 2.593 143 S HA 0.640 5.106 4.470 -0.007 0.000 0.269 143 S C 0.040 174.652 174.600 0.019 0.000 1.334 143 S CA -0.365 57.796 58.200 -0.065 0.000 1.015 143 S CB 1.136 64.324 63.200 -0.020 0.000 0.912 143 S HN 0.412 nan 8.310 nan 0.000 0.541 144 Y N 0.671 120.955 120.300 -0.025 0.000 2.376 144 Y HA 0.571 5.117 4.550 -0.006 0.000 0.325 144 Y C 0.823 176.708 175.900 -0.025 0.000 1.199 144 Y CA -1.217 56.864 58.100 -0.032 0.000 1.206 144 Y CB 1.093 39.529 38.460 -0.040 0.000 1.229 144 Y HN 0.762 nan 8.280 nan 0.000 0.480 145 R N 0.966 121.545 120.500 0.133 0.000 2.534 145 R HA 0.495 4.831 4.340 -0.007 0.000 0.301 145 R C -0.855 175.441 176.300 -0.007 0.000 0.961 145 R CA -0.507 55.628 56.100 0.059 0.000 0.871 145 R CB 1.314 31.643 30.300 0.048 0.000 1.170 145 R HN 0.689 nan 8.270 nan 0.000 0.446 146 S N 2.638 118.332 115.700 -0.010 0.000 2.465 146 S HA 0.133 4.599 4.470 -0.007 0.000 0.279 146 S C -0.673 173.915 174.600 -0.019 0.000 1.201 146 S CA -0.428 57.740 58.200 -0.052 0.000 1.053 146 S CB 0.733 63.904 63.200 -0.048 0.000 0.953 146 S HN 0.671 nan 8.310 nan 0.000 0.488 147 E N 3.856 124.032 120.200 -0.040 0.000 2.224 147 E HA 0.272 4.619 4.350 -0.007 0.000 0.265 147 E C -0.878 175.736 176.600 0.024 0.000 0.878 147 E CA -0.596 55.816 56.400 0.019 0.000 0.759 147 E CB 1.100 30.828 29.700 0.047 0.000 1.164 147 E HN 0.699 nan 8.360 nan 0.000 0.414 148 E N 3.532 123.784 120.200 0.086 0.000 2.373 148 E HA 0.338 4.684 4.350 -0.007 0.000 0.267 148 E C -0.325 176.354 176.600 0.131 0.000 1.032 148 E CA -0.076 56.390 56.400 0.110 0.000 0.889 148 E CB 0.932 30.740 29.700 0.179 0.000 0.984 148 E HN 0.404 nan 8.360 nan 0.000 0.425 149 L N -0.177 121.118 121.223 0.121 0.000 2.568 149 L HA 0.531 4.867 4.340 -0.007 0.000 0.257 149 L C -0.467 176.478 176.870 0.124 0.000 1.024 149 L CA -1.028 53.900 54.840 0.147 0.000 0.854 149 L CB 1.687 43.842 42.059 0.160 0.000 1.460 149 L HN 0.191 nan 8.230 nan 0.000 0.409 150 N N 0.476 119.252 118.700 0.127 0.000 2.482 150 N HA 0.344 5.080 4.740 -0.007 0.000 0.179 150 N C -0.588 174.971 175.510 0.083 0.000 1.039 150 N CA 0.559 53.676 53.050 0.111 0.000 0.884 150 N CB 0.568 39.124 38.487 0.115 0.000 1.113 150 N HN 0.536 nan 8.380 nan 0.000 0.440 151 L N 0.416 121.685 121.223 0.077 0.000 2.493 151 L HA 0.538 4.875 4.340 -0.007 0.000 0.265 151 L C -1.707 175.175 176.870 0.019 0.000 0.954 151 L CA -0.726 54.143 54.840 0.047 0.000 0.844 151 L CB 2.144 44.277 42.059 0.123 0.000 1.302 151 L HN -0.273 nan 8.230 nan 0.000 0.405 152 V N 5.632 125.478 119.914 -0.114 0.000 2.540 152 V HA 0.552 4.669 4.120 -0.007 0.000 0.302 152 V C -0.403 175.751 176.094 0.100 0.000 1.035 152 V CA -0.607 61.657 62.300 -0.060 0.000 0.873 152 V CB 1.886 33.480 31.823 -0.381 0.000 0.992 152 V HN 0.493 nan 8.190 nan 0.000 0.428 153 I N 5.862 126.566 120.570 0.223 0.000 2.321 153 I HA 0.522 4.688 4.170 -0.007 0.000 0.291 153 I C -0.145 176.191 176.117 0.366 0.000 0.998 153 I CA -0.086 61.398 61.300 0.307 0.000 1.227 153 I CB 1.242 39.460 38.000 0.363 0.000 1.368 153 I HN 0.550 nan 8.210 nan 0.000 0.466 154 I N 3.525 124.320 120.570 0.376 0.000 2.892 154 I HA 0.685 4.851 4.170 -0.007 0.000 0.306 154 I C 0.640 176.966 176.117 0.347 0.000 1.078 154 I CA -0.544 60.963 61.300 0.344 0.000 1.032 154 I CB 2.297 40.507 38.000 0.350 0.000 1.229 154 I HN 0.625 nan 8.210 nan 0.000 0.435 155 G N 4.343 113.244 108.800 0.169 0.000 2.636 155 G HA2 0.342 4.298 3.960 -0.007 0.000 0.246 155 G HA3 0.342 4.298 3.960 -0.007 0.000 0.246 155 G C -2.660 172.377 174.900 0.228 0.000 1.216 155 G CA -0.779 44.414 45.100 0.154 0.000 0.854 155 G HN 0.433 nan 8.290 nan 0.000 0.572 156 P HA 0.139 nan 4.420 nan 0.000 0.274 156 P C 0.403 177.801 177.300 0.162 0.000 1.246 156 P CA -0.310 62.947 63.100 0.262 0.000 0.795 156 P CB 1.562 33.456 31.700 0.324 0.000 1.006 157 S N 0.247 116.019 115.700 0.119 0.000 2.206 157 S HA 0.309 4.775 4.470 -0.007 0.000 0.233 157 S C 1.880 176.514 174.600 0.056 0.000 1.255 157 S CA 0.448 58.685 58.200 0.062 0.000 1.010 157 S CB -0.740 62.489 63.200 0.049 0.000 0.970 157 S HN 0.456 nan 8.310 nan 0.000 0.437 158 A N 0.779 123.637 122.820 0.063 0.000 1.865 158 A HA -0.052 4.264 4.320 -0.007 0.000 0.217 158 A C 1.038 178.604 177.584 -0.031 0.000 1.191 158 A CA 1.828 53.939 52.037 0.123 0.000 0.623 158 A CB -1.033 18.107 19.000 0.234 0.000 0.826 158 A HN 0.737 nan 8.150 nan 0.000 0.444 159 D N -0.101 120.198 120.400 -0.169 0.000 2.359 159 D HA 0.254 4.890 4.640 -0.007 0.000 0.250 159 D C 0.974 177.110 176.300 -0.273 0.000 1.264 159 D CA -0.111 53.574 54.000 -0.526 0.000 0.911 159 D CB -0.039 40.564 40.800 -0.328 0.000 1.056 159 D HN 0.359 nan 8.370 nan 0.000 0.499 160 I N 3.575 123.957 120.570 -0.313 0.000 2.423 160 I HA -0.241 3.925 4.170 -0.007 0.000 0.254 160 I C 1.836 177.856 176.117 -0.162 0.000 1.151 160 I CA 0.920 62.115 61.300 -0.175 0.000 1.421 160 I CB -0.149 37.654 38.000 -0.329 0.000 1.079 160 I HN 0.564 nan 8.210 nan 0.000 0.431 161 I N -2.278 118.120 120.570 -0.286 0.000 3.914 161 I HA 0.143 4.309 4.170 -0.007 0.000 0.333 161 I C 0.901 176.732 176.117 -0.476 0.000 1.449 161 I CA -0.138 60.903 61.300 -0.433 0.000 1.135 161 I CB 0.013 37.876 38.000 -0.228 0.000 1.073 161 I HN 0.048 nan 8.210 nan 0.000 0.401 162 Q N 2.514 122.190 119.800 -0.208 0.000 2.553 162 Q HA 0.235 4.571 4.340 -0.007 0.000 0.221 162 Q C -1.370 174.749 176.000 0.199 0.000 1.219 162 Q CA -0.385 55.379 55.803 -0.066 0.000 0.955 162 Q CB 0.281 29.007 28.738 -0.021 0.000 1.399 162 Q HN 0.258 nan 8.270 nan 0.000 0.551 163 F N 2.630 122.649 119.950 0.115 0.000 2.385 163 F HA 0.388 4.911 4.527 -0.007 0.000 0.336 163 F C 0.764 176.667 175.800 0.170 0.000 1.100 163 F CA -1.002 57.114 58.000 0.192 0.000 1.116 163 F CB 0.867 40.037 39.000 0.283 0.000 1.166 163 F HN 0.453 nan 8.300 nan 0.000 0.511 164 E N 0.233 120.659 120.200 0.377 0.000 2.416 164 E HA 0.457 4.803 4.350 -0.007 0.000 0.280 164 E C -2.083 174.645 176.600 0.214 0.000 1.055 164 E CA -1.043 55.506 56.400 0.248 0.000 0.825 164 E CB 1.649 31.442 29.700 0.155 0.000 1.312 164 E HN 0.528 nan 8.360 nan 0.000 0.452 165 C N 2.134 121.519 119.300 0.143 0.000 2.271 165 C HA 0.654 5.110 4.460 -0.007 0.000 0.323 165 C C -0.819 174.220 174.990 0.082 0.000 1.245 165 C CA -0.161 58.936 59.018 0.132 0.000 1.548 165 C CB -0.981 26.844 27.740 0.143 0.000 2.214 165 C HN 0.697 nan 8.230 nan 0.000 0.477 166 K N 3.963 124.424 120.400 0.103 0.000 2.433 166 K HA 0.933 5.249 4.320 -0.007 0.000 0.252 166 K C -0.873 175.752 176.600 0.041 0.000 1.015 166 K CA -0.399 55.911 56.287 0.040 0.000 0.860 166 K CB 1.891 34.379 32.500 -0.020 0.000 1.359 166 K HN 0.611 nan 8.250 nan 0.000 0.452 167 S N -0.291 115.372 115.700 -0.061 0.000 2.625 167 S HA 0.567 5.033 4.470 -0.007 0.000 0.271 167 S C -1.169 173.302 174.600 -0.215 0.000 1.161 167 S CA -1.031 57.133 58.200 -0.060 0.000 0.820 167 S CB 0.401 63.684 63.200 0.137 0.000 1.137 167 S HN 0.404 nan 8.310 nan 0.000 0.470 168 F N 1.560 121.572 119.950 0.103 0.000 2.410 168 F HA 0.625 5.148 4.527 -0.007 0.000 0.348 168 F C 1.375 177.236 175.800 0.102 0.000 1.106 168 F CA 0.348 58.386 58.000 0.064 0.000 1.163 168 F CB 0.914 39.934 39.000 0.034 0.000 1.129 168 F HN 0.959 nan 8.300 nan 0.000 0.516 169 G N 1.507 110.463 108.800 0.261 0.000 2.562 169 G HA2 0.176 4.132 3.960 -0.007 0.000 0.275 169 G HA3 0.176 4.132 3.960 -0.007 0.000 0.275 169 G C -1.295 173.743 174.900 0.230 0.000 1.196 169 G CA -0.302 44.924 45.100 0.210 0.000 0.908 169 G HN 0.676 nan 8.290 nan 0.000 0.524 170 H N -0.721 118.414 119.070 0.108 0.000 2.573 170 H HA 0.244 4.796 4.556 -0.006 0.000 0.351 170 H C 0.803 176.170 175.328 0.066 0.000 1.163 170 H CA -0.393 55.706 56.048 0.085 0.000 1.205 170 H CB 2.263 32.077 29.762 0.087 0.000 1.605 170 H HN 0.731 nan 8.280 nan 0.000 0.525 171 E N 2.082 122.115 120.200 -0.278 0.000 2.160 171 E HA -0.143 4.203 4.350 -0.007 0.000 0.195 171 E C 1.180 177.804 176.600 0.041 0.000 0.991 171 E CA 1.574 57.905 56.400 -0.114 0.000 0.810 171 E CB 0.452 30.039 29.700 -0.188 0.000 0.742 171 E HN 0.382 nan 8.360 nan 0.000 0.466 172 V N -0.487 119.546 119.914 0.199 0.000 3.137 172 V HA 0.204 4.320 4.120 -0.007 0.000 0.236 172 V C 0.444 176.653 176.094 0.192 0.000 1.260 172 V CA -0.116 62.301 62.300 0.194 0.000 1.244 172 V CB 0.322 32.250 31.823 0.175 0.000 1.016 172 V HN 0.007 nan 8.190 nan 0.000 0.477 173 L N 2.336 123.722 121.223 0.271 0.000 2.397 173 L HA 0.356 4.692 4.340 -0.007 0.000 0.271 173 L C -0.228 176.686 176.870 0.074 0.000 1.148 173 L CA 0.171 55.031 54.840 0.034 0.000 0.825 173 L CB 0.367 42.295 42.059 -0.219 0.000 1.117 173 L HN 0.322 nan 8.230 nan 0.000 0.456 174 N N 2.901 121.620 118.700 0.032 0.000 2.949 174 N HA 0.236 4.972 4.740 -0.007 0.000 0.243 174 N C 0.869 176.431 175.510 0.087 0.000 1.113 174 N CA -0.259 52.844 53.050 0.087 0.000 0.980 174 N CB 0.683 39.236 38.487 0.111 0.000 1.256 174 N HN 0.550 nan 8.380 nan 0.000 0.508 175 L N 0.039 121.327 121.223 0.108 0.000 2.131 175 L HA -0.152 4.184 4.340 -0.007 0.000 0.210 175 L C 2.269 179.259 176.870 0.200 0.000 1.092 175 L CA 1.157 56.083 54.840 0.143 0.000 0.759 175 L CB -0.587 41.587 42.059 0.192 0.000 0.903 175 L HN 0.591 nan 8.230 nan 0.000 0.435 176 T N -3.890 110.779 114.554 0.191 0.000 3.129 176 T HA 0.030 4.377 4.350 -0.007 0.000 0.251 176 T C 1.585 176.420 174.700 0.226 0.000 1.117 176 T CA 0.155 62.376 62.100 0.201 0.000 1.034 176 T CB 0.078 69.048 68.868 0.169 0.000 0.968 176 T HN 0.271 nan 8.240 nan 0.000 0.526 177 R N 0.758 121.422 120.500 0.272 0.000 2.549 177 R HA 0.232 4.568 4.340 -0.007 0.000 0.361 177 R C 0.649 177.286 176.300 0.560 0.000 0.969 177 R CA 0.140 56.495 56.100 0.426 0.000 1.158 177 R CB 0.453 30.959 30.300 0.344 0.000 1.456 177 R HN 0.407 nan 8.270 nan 0.000 0.540 178 N N -0.921 117.996 118.700 0.361 0.000 2.238 178 N HA 0.089 4.825 4.740 -0.007 0.000 0.235 178 N C 0.847 176.538 175.510 0.301 0.000 1.209 178 N CA 0.571 53.768 53.050 0.245 0.000 0.879 178 N CB 1.254 39.696 38.487 -0.075 0.000 1.136 178 N HN 0.138 nan 8.380 nan 0.000 0.517 179 G N 0.175 109.252 108.800 0.461 0.000 2.225 179 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.254 179 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.254 179 G C 0.469 175.659 174.900 0.484 0.000 0.988 179 G CA 0.562 45.997 45.100 0.559 0.000 0.625 179 G HN 0.299 nan 8.290 nan 0.000 0.527 180 Y N 0.832 121.236 120.300 0.173 0.000 2.176 180 Y HA 0.377 4.923 4.550 -0.007 0.000 0.291 180 Y C 2.222 178.255 175.900 0.222 0.000 1.122 180 Y CA 1.507 59.716 58.100 0.182 0.000 1.128 180 Y CB -0.723 37.859 38.460 0.203 0.000 1.005 180 Y HN 1.428 nan 8.280 nan 0.000 0.509 181 G N -0.284 108.743 108.800 0.380 0.000 2.730 181 G HA2 0.099 4.055 3.960 -0.007 0.000 0.686 181 G HA3 0.099 4.055 3.960 -0.007 0.000 0.686 181 G C -0.483 174.572 174.900 0.258 0.000 1.343 181 G CA -0.337 44.921 45.100 0.265 0.000 0.826 181 G HN 0.724 nan 8.290 nan 0.000 0.582 182 S N -1.176 114.656 115.700 0.221 0.000 2.618 182 S HA 0.823 5.289 4.470 -0.007 0.000 0.277 182 S C -0.130 174.597 174.600 0.211 0.000 1.138 182 S CA -0.046 58.290 58.200 0.226 0.000 0.844 182 S CB 1.796 65.139 63.200 0.240 0.000 1.127 182 S HN 1.485 nan 8.310 nan 0.000 0.474 183 T N 3.027 117.720 114.554 0.231 0.000 2.902 183 T HA 0.202 4.548 4.350 -0.007 0.000 0.301 183 T C -0.405 174.439 174.700 0.240 0.000 1.012 183 T CA 0.100 62.324 62.100 0.207 0.000 1.151 183 T CB 0.005 69.008 68.868 0.225 0.000 0.946 183 T HN 0.440 nan 8.240 nan 0.000 0.542 184 Q N 2.270 122.148 119.800 0.131 0.000 2.293 184 Q HA 0.343 4.679 4.340 -0.007 0.000 0.261 184 Q C -1.137 174.893 176.000 0.051 0.000 0.960 184 Q CA -0.407 55.490 55.803 0.156 0.000 0.882 184 Q CB 1.517 30.335 28.738 0.134 0.000 1.275 184 Q HN 0.639 nan 8.270 nan 0.000 0.445 185 Y N 1.859 122.216 120.300 0.094 0.000 2.334 185 Y HA 0.431 4.978 4.550 -0.006 0.000 0.336 185 Y C 0.236 176.209 175.900 0.122 0.000 0.960 185 Y CA -0.491 57.676 58.100 0.113 0.000 1.164 185 Y CB 1.119 39.621 38.460 0.070 0.000 1.155 185 Y HN 0.414 nan 8.280 nan 0.000 0.478 186 I N 4.993 125.709 120.570 0.244 0.000 2.328 186 I HA 0.367 4.533 4.170 -0.007 0.000 0.287 186 I C -0.106 176.180 176.117 0.283 0.000 1.012 186 I CA -0.762 60.677 61.300 0.231 0.000 1.195 186 I CB 0.858 38.956 38.000 0.162 0.000 1.350 186 I HN 0.458 nan 8.210 nan 0.000 0.464 187 R N 5.883 126.556 120.500 0.289 0.000 2.351 187 R HA 0.408 4.744 4.340 -0.007 0.000 0.318 187 R C -1.034 175.450 176.300 0.306 0.000 1.055 187 R CA 0.149 56.436 56.100 0.312 0.000 0.968 187 R CB 0.474 30.953 30.300 0.298 0.000 0.974 187 R HN 0.424 nan 8.270 nan 0.000 0.439 188 F N 0.825 120.788 119.950 0.021 0.000 2.641 188 F HA 0.333 4.856 4.527 -0.006 0.000 0.308 188 F C -1.207 174.485 175.800 -0.180 0.000 1.105 188 F CA -0.592 57.136 58.000 -0.453 0.000 0.964 188 F CB 2.224 41.030 39.000 -0.322 0.000 1.294 188 F HN 0.343 nan 8.300 nan 0.000 0.442 189 S N 5.297 120.154 115.700 -1.405 0.000 2.594 189 S HA 0.544 5.010 4.470 -0.007 0.000 0.296 189 S C -2.379 171.580 174.600 -1.069 0.000 1.124 189 S CA -1.570 56.287 58.200 -0.572 0.000 1.011 189 S CB 1.928 65.271 63.200 0.238 0.000 1.016 189 S HN 0.498 nan 8.310 nan 0.000 0.485 190 P HA 0.170 nan 4.420 nan 0.000 0.249 190 P C 0.045 177.223 177.300 -0.202 0.000 1.229 190 P CA 0.374 63.286 63.100 -0.313 0.000 0.788 190 P CB 0.184 31.763 31.700 -0.200 0.000 1.072 191 D N -0.880 119.437 120.400 -0.137 0.000 2.350 191 D HA 0.128 4.764 4.640 -0.007 0.000 0.213 191 D C 0.162 176.060 176.300 -0.669 0.000 1.031 191 D CA 0.617 54.429 54.000 -0.312 0.000 0.861 191 D CB 0.119 40.787 40.800 -0.221 0.000 0.926 191 D HN 0.204 nan 8.370 nan 0.000 0.520 192 F N -0.733 119.111 119.950 -0.177 0.000 2.599 192 F HA 0.438 4.961 4.527 -0.007 0.000 0.311 192 F C 0.509 176.144 175.800 -0.274 0.000 1.076 192 F CA -0.802 57.059 58.000 -0.232 0.000 0.937 192 F CB 2.289 41.093 39.000 -0.327 0.000 1.282 192 F HN -0.454 nan 8.300 nan 0.000 0.460 193 T N 0.551 115.023 114.554 -0.136 0.000 2.696 193 T HA 0.747 5.094 4.350 -0.007 0.000 0.291 193 T C -1.873 172.530 174.700 -0.496 0.000 1.095 193 T CA -0.595 61.295 62.100 -0.350 0.000 1.026 193 T CB 0.849 69.793 68.868 0.127 0.000 1.390 193 T HN 0.282 nan 8.240 nan 0.000 0.513 194 F N 0.166 120.284 119.950 0.281 0.000 2.546 194 F HA 0.679 5.202 4.527 -0.007 0.000 0.320 194 F C 0.958 176.948 175.800 0.316 0.000 1.076 194 F CA -0.896 57.237 58.000 0.222 0.000 0.928 194 F CB 1.821 40.884 39.000 0.105 0.000 1.189 194 F HN 0.676 nan 8.300 nan 0.000 0.465 195 G N 1.124 110.211 108.800 0.477 0.000 2.425 195 G HA2 0.606 4.562 3.960 -0.007 0.000 0.302 195 G HA3 0.606 4.562 3.960 -0.007 0.000 0.302 195 G C -1.536 173.576 174.900 0.353 0.000 1.159 195 G CA -0.423 44.905 45.100 0.380 0.000 0.865 195 G HN 0.605 nan 8.290 nan 0.000 0.515 196 F N -1.528 118.505 119.950 0.138 0.000 2.662 196 F HA 0.751 5.274 4.527 -0.007 0.000 0.312 196 F C -0.676 175.201 175.800 0.129 0.000 1.113 196 F CA -1.502 56.558 58.000 0.100 0.000 0.951 196 F CB 1.474 40.520 39.000 0.078 0.000 1.344 196 F HN 0.412 nan 8.300 nan 0.000 0.462 197 E N 0.782 121.101 120.200 0.198 0.000 2.212 197 E HA 0.345 4.691 4.350 -0.007 0.000 0.268 197 E C -1.364 175.383 176.600 0.245 0.000 0.902 197 E CA -1.055 55.420 56.400 0.124 0.000 0.779 197 E CB 2.530 32.280 29.700 0.082 0.000 1.172 197 E HN 0.630 nan 8.360 nan 0.000 0.409 198 E N 0.823 121.165 120.200 0.236 0.000 2.314 198 E HA 0.165 4.511 4.350 -0.007 0.000 0.262 198 E C -0.438 176.247 176.600 0.142 0.000 1.093 198 E CA -0.250 56.275 56.400 0.209 0.000 0.908 198 E CB 1.300 31.128 29.700 0.214 0.000 1.091 198 E HN 0.312 nan 8.360 nan 0.000 0.425 199 S N 1.665 117.429 115.700 0.106 0.000 2.569 199 S HA -0.007 4.459 4.470 -0.007 0.000 0.274 199 S C 1.431 176.075 174.600 0.073 0.000 1.353 199 S CA -0.133 58.114 58.200 0.079 0.000 1.023 199 S CB 0.101 63.337 63.200 0.059 0.000 0.876 199 S HN 0.591 nan 8.310 nan 0.000 0.540 200 L N 1.501 122.759 121.223 0.058 0.000 2.127 200 L HA 0.016 4.352 4.340 -0.007 0.000 0.211 200 L C 0.985 177.883 176.870 0.048 0.000 1.089 200 L CA 1.385 56.254 54.840 0.048 0.000 0.757 200 L CB -0.102 41.979 42.059 0.038 0.000 0.899 200 L HN 0.668 nan 8.230 nan 0.000 0.434 201 E N -1.315 118.913 120.200 0.047 0.000 2.275 201 E HA 0.485 4.831 4.350 -0.007 0.000 0.270 201 E C -1.277 175.351 176.600 0.047 0.000 0.882 201 E CA -0.386 56.041 56.400 0.045 0.000 0.758 201 E CB 2.725 32.446 29.700 0.035 0.000 1.195 201 E HN -0.203 nan 8.360 nan 0.000 0.419 208 L N 0.679 122.006 121.223 0.174 0.000 2.591 208 L HA 0.238 4.575 4.340 -0.007 0.000 0.228 208 L C 1.309 178.315 176.870 0.227 0.000 1.133 208 L CA 0.342 55.342 54.840 0.267 0.000 0.880 208 L CB -0.338 41.845 42.059 0.207 0.000 1.033 208 L HN 0.163 nan 8.230 nan 0.000 0.450 209 G N -0.184 108.700 108.800 0.139 0.000 2.503 209 G HA2 0.375 4.331 3.960 -0.007 0.000 0.257 209 G HA3 0.375 4.331 3.960 -0.007 0.000 0.257 209 G C 0.756 175.709 174.900 0.088 0.000 1.214 209 G CA -0.071 45.093 45.100 0.107 0.000 0.839 209 G HN 0.226 nan 8.290 nan 0.000 0.559 210 A N 0.795 123.660 122.820 0.075 0.000 2.890 210 A HA 0.165 4.481 4.320 -0.007 0.000 0.255 210 A C 1.432 179.044 177.584 0.046 0.000 1.795 210 A CA 0.884 52.966 52.037 0.075 0.000 1.344 210 A CB -1.242 17.783 19.000 0.041 0.000 0.836 210 A HN 1.459 nan 8.150 nan 0.000 0.471 211 G N 0.191 109.055 108.800 0.105 0.000 2.594 211 G HA2 0.412 4.368 3.960 -0.007 0.000 0.243 211 G HA3 0.412 4.368 3.960 -0.007 0.000 0.243 211 G C -0.018 174.671 174.900 -0.350 0.000 1.229 211 G CA -0.648 44.352 45.100 -0.166 0.000 0.843 211 G HN 0.657 nan 8.290 nan 0.000 0.578 212 K N 0.316 120.321 120.400 -0.659 0.000 2.185 212 K HA 0.505 4.821 4.320 -0.007 0.000 0.269 212 K C -1.213 174.784 176.600 -1.005 0.000 0.987 212 K CA -0.112 55.831 56.287 -0.573 0.000 0.865 212 K CB 1.484 33.775 32.500 -0.347 0.000 1.090 212 K HN 0.356 nan 8.250 nan 0.000 0.450 213 F N 0.433 119.979 119.950 -0.675 0.000 2.620 213 F HA 0.584 5.107 4.527 -0.006 0.000 0.320 213 F C -0.203 175.083 175.800 -0.857 0.000 1.069 213 F CA -1.142 56.356 58.000 -0.837 0.000 0.953 213 F CB 1.745 40.162 39.000 -0.972 0.000 1.322 213 F HN 0.441 nan 8.300 nan 0.000 0.479 214 A N 0.512 123.034 122.820 -0.497 0.000 2.330 214 A HA 0.666 4.982 4.320 -0.007 0.000 0.327 214 A C -0.556 177.194 177.584 0.276 0.000 1.155 214 A CA -0.629 51.235 52.037 -0.288 0.000 0.803 214 A CB 0.546 19.007 19.000 -0.898 0.000 1.208 214 A HN 0.675 nan 8.150 nan 0.000 0.477 215 T N 2.014 116.864 114.554 0.494 0.000 2.902 215 T HA 0.074 4.420 4.350 -0.007 0.000 0.301 215 T C 0.106 175.078 174.700 0.454 0.000 1.012 215 T CA 0.431 62.826 62.100 0.492 0.000 1.151 215 T CB 0.151 69.294 68.868 0.457 0.000 0.946 215 T HN 0.642 nan 8.240 nan 0.000 0.542 216 D N 4.181 124.826 120.400 0.408 0.000 2.371 216 D HA 0.066 4.702 4.640 -0.007 0.000 0.256 216 D C -1.164 175.304 176.300 0.279 0.000 1.193 216 D CA -2.116 52.120 54.000 0.394 0.000 0.881 216 D CB 1.423 42.355 40.800 0.220 0.000 1.143 216 D HN 0.189 nan 8.370 nan 0.000 0.473 217 P HA -0.090 nan 4.420 nan 0.000 0.225 217 P C 0.926 178.301 177.300 0.126 0.000 1.148 217 P CA 0.568 63.809 63.100 0.235 0.000 0.779 217 P CB 0.183 31.970 31.700 0.144 0.000 0.780 218 A N 0.058 122.864 122.820 -0.023 0.000 1.972 218 A HA -0.097 4.219 4.320 -0.007 0.000 0.219 218 A C 2.369 179.897 177.584 -0.093 0.000 1.169 218 A CA 1.513 53.445 52.037 -0.176 0.000 0.635 218 A CB -1.522 17.197 19.000 -0.469 0.000 0.810 218 A HN 0.084 nan 8.150 nan 0.000 0.446 219 V N -0.455 119.471 119.914 0.019 0.000 2.379 219 V HA -0.188 3.928 4.120 -0.007 0.000 0.245 219 V C 2.715 178.873 176.094 0.106 0.000 1.044 219 V CA 2.375 64.754 62.300 0.131 0.000 1.036 219 V CB -1.174 30.765 31.823 0.194 0.000 0.664 219 V HN 0.591 nan 8.190 nan 0.000 0.453 220 T N 0.616 115.283 114.554 0.188 0.000 2.708 220 T HA -0.170 4.176 4.350 -0.007 0.000 0.266 220 T C 1.903 176.688 174.700 0.142 0.000 1.037 220 T CA 1.737 64.013 62.100 0.293 0.000 1.146 220 T CB -0.336 68.870 68.868 0.564 0.000 0.865 220 T HN 0.278 nan 8.240 nan 0.000 0.435 221 L N 1.528 122.665 121.223 -0.144 0.000 2.046 221 L HA 0.114 4.450 4.340 -0.007 0.000 0.208 221 L C 2.603 179.207 176.870 -0.444 0.000 1.077 221 L CA 1.802 56.266 54.840 -0.626 0.000 0.747 221 L CB -1.142 40.310 42.059 -1.010 0.000 0.896 221 L HN 0.224 nan 8.230 nan 0.000 0.432 222 A N -1.312 121.256 122.820 -0.420 0.000 1.908 222 A HA -0.326 3.990 4.320 -0.007 0.000 0.218 222 A C 2.276 179.616 177.584 -0.407 0.000 1.181 222 A CA 1.853 53.514 52.037 -0.626 0.000 0.627 222 A CB -1.138 17.215 19.000 -1.077 0.000 0.818 222 A HN 0.748 nan 8.150 nan 0.000 0.445 223 H N -0.288 118.625 119.070 -0.262 0.000 2.319 223 H HA -0.159 4.393 4.556 -0.007 0.000 0.297 223 H C 1.956 177.192 175.328 -0.154 0.000 1.097 223 H CA 2.094 58.055 56.048 -0.145 0.000 1.285 223 H CB 0.116 29.899 29.762 0.036 0.000 1.368 223 H HN 0.408 nan 8.280 nan 0.000 0.495 224 E N 0.483 120.759 120.200 0.126 0.000 2.106 224 E HA -0.114 4.232 4.350 -0.007 0.000 0.192 224 E C 2.600 179.193 176.600 -0.012 0.000 0.984 224 E CA 0.774 57.273 56.400 0.165 0.000 0.806 224 E CB -0.246 29.547 29.700 0.155 0.000 0.750 224 E HN 0.567 nan 8.360 nan 0.000 0.458 225 L N 0.489 121.613 121.223 -0.165 0.000 2.083 225 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 225 L C 2.491 179.232 176.870 -0.214 0.000 1.083 225 L CA 0.794 55.520 54.840 -0.190 0.000 0.752 225 L CB -0.418 41.460 42.059 -0.302 0.000 0.899 225 L HN 0.087 nan 8.230 nan 0.000 0.433 226 I N -1.154 119.226 120.570 -0.316 0.000 2.179 226 I HA -0.313 3.853 4.170 -0.007 0.000 0.242 226 I C 2.665 178.416 176.117 -0.610 0.000 1.088 226 I CA 1.045 62.092 61.300 -0.423 0.000 1.357 226 I CB -0.547 37.191 38.000 -0.437 0.000 1.051 226 I HN 0.303 nan 8.210 nan 0.000 0.409 227 H N 0.768 119.605 119.070 -0.387 0.000 2.319 227 H HA -0.168 4.384 4.556 -0.006 0.000 0.297 227 H C 2.353 177.615 175.328 -0.110 0.000 1.097 227 H CA 1.750 57.663 56.048 -0.226 0.000 1.285 227 H CB -0.450 29.288 29.762 -0.039 0.000 1.368 227 H HN 0.389 nan 8.280 nan 0.000 0.495 228 A N 0.688 123.545 122.820 0.062 0.000 1.902 228 A HA -0.109 4.207 4.320 -0.007 0.000 0.217 228 A C 2.879 180.528 177.584 0.108 0.000 1.181 228 A CA 1.667 53.759 52.037 0.092 0.000 0.623 228 A CB -1.155 17.890 19.000 0.075 0.000 0.818 228 A HN 0.483 nan 8.150 nan 0.000 0.443 229 G N -0.855 107.968 108.800 0.038 0.000 2.446 229 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.217 229 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.217 229 G C 1.357 176.409 174.900 0.253 0.000 1.168 229 G CA 1.244 46.428 45.100 0.139 0.000 0.771 229 G HN 0.794 nan 8.290 nan 0.000 0.551 230 H N 0.181 119.322 119.070 0.118 0.000 2.319 230 H HA -0.048 4.504 4.556 -0.007 0.000 0.297 230 H C 2.983 178.394 175.328 0.138 0.000 1.097 230 H CA 1.254 57.347 56.048 0.075 0.000 1.285 230 H CB 0.065 29.846 29.762 0.033 0.000 1.368 230 H HN 0.261 nan 8.280 nan 0.000 0.495 231 R N 0.319 120.987 120.500 0.280 0.000 2.153 231 R HA -0.005 4.331 4.340 -0.007 0.000 0.218 231 R C 2.264 178.697 176.300 0.221 0.000 1.072 231 R CA 0.509 56.743 56.100 0.224 0.000 0.990 231 R CB 0.020 30.431 30.300 0.186 0.000 0.889 231 R HN 0.269 nan 8.270 nan 0.000 0.452 232 L N -0.678 120.680 121.223 0.224 0.000 2.156 232 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 232 L C 1.171 178.064 176.870 0.039 0.000 1.095 232 L CA 1.097 56.021 54.840 0.140 0.000 0.770 232 L CB -0.042 42.083 42.059 0.110 0.000 0.914 232 L HN 0.181 nan 8.230 nan 0.000 0.439 233 Y N -0.256 120.149 120.300 0.175 0.000 2.461 233 Y HA 0.250 4.797 4.550 -0.006 0.000 0.277 233 Y C 1.634 177.729 175.900 0.324 0.000 1.182 233 Y CA 0.136 58.376 58.100 0.234 0.000 1.276 233 Y CB -0.063 38.541 38.460 0.239 0.000 1.087 233 Y HN 0.184 nan 8.280 nan 0.000 0.519 234 G N 2.009 111.011 108.800 0.335 0.000 2.305 234 G HA2 -0.305 3.652 3.960 -0.007 0.000 0.287 234 G HA3 -0.305 3.652 3.960 -0.007 0.000 0.287 234 G C 0.519 175.491 174.900 0.120 0.000 1.036 234 G CA 0.824 46.098 45.100 0.289 0.000 0.887 234 G HN 0.695 nan 8.290 nan 0.000 0.505 235 I N -3.286 117.244 120.570 -0.067 0.000 3.833 235 I HA 0.759 4.925 4.170 -0.007 0.000 0.328 235 I C 0.952 176.841 176.117 -0.381 0.000 1.554 235 I CA -0.245 60.657 61.300 -0.664 0.000 1.116 235 I CB 0.474 38.190 38.000 -0.473 0.000 1.182 235 I HN 0.337 nan 8.210 nan 0.000 0.459 236 A N 1.864 124.642 122.820 -0.070 0.000 2.407 236 A HA 0.617 4.933 4.320 -0.007 0.000 0.248 236 A C 0.032 177.615 177.584 -0.003 0.000 1.082 236 A CA -0.190 51.843 52.037 -0.008 0.000 0.785 236 A CB 0.256 19.318 19.000 0.104 0.000 1.020 236 A HN 0.469 nan 8.150 nan 0.000 0.489 237 I N 2.321 122.818 120.570 -0.122 0.000 2.428 237 I HA 0.075 4.241 4.170 -0.007 0.000 0.289 237 I C 0.796 176.900 176.117 -0.021 0.000 1.019 237 I CA -0.575 60.604 61.300 -0.202 0.000 1.351 237 I CB 0.742 38.500 38.000 -0.403 0.000 1.412 237 I HN 0.695 nan 8.210 nan 0.000 0.513 238 N N 8.022 126.758 118.700 0.059 0.000 2.357 238 N HA -0.010 4.727 4.740 -0.007 0.000 0.257 238 N C -1.745 173.801 175.510 0.060 0.000 1.250 238 N CA -0.837 52.263 53.050 0.082 0.000 0.862 238 N CB 1.231 39.782 38.487 0.107 0.000 1.066 238 N HN 0.306 nan 8.380 nan 0.000 0.468 239 P HA -0.077 nan 4.420 nan 0.000 0.231 239 P C 0.374 177.705 177.300 0.051 0.000 1.158 239 P CA 0.914 64.040 63.100 0.043 0.000 0.763 239 P CB 0.047 31.766 31.700 0.033 0.000 0.805 240 N N -1.287 117.448 118.700 0.059 0.000 2.336 240 N HA -0.035 4.701 4.740 -0.007 0.000 0.189 240 N C 0.379 175.935 175.510 0.077 0.000 1.113 240 N CA 0.114 53.200 53.050 0.059 0.000 0.858 240 N CB -0.384 38.133 38.487 0.050 0.000 0.970 240 N HN -0.162 nan 8.380 nan 0.000 0.471 241 R N 1.267 121.824 120.500 0.096 0.000 2.248 241 R HA 0.288 4.624 4.340 -0.007 0.000 0.328 241 R C -0.314 176.055 176.300 0.115 0.000 1.067 241 R CA -0.392 55.782 56.100 0.123 0.000 0.924 241 R CB 0.420 30.824 30.300 0.174 0.000 1.013 241 R HN 0.181 nan 8.270 nan 0.000 0.454 242 V N 0.466 120.459 119.914 0.133 0.000 2.925 242 V HA 0.685 4.801 4.120 -0.007 0.000 0.311 242 V C -0.180 176.072 176.094 0.263 0.000 1.104 242 V CA -1.165 61.235 62.300 0.166 0.000 0.954 242 V CB 1.725 33.627 31.823 0.132 0.000 1.022 242 V HN 0.727 nan 8.190 nan 0.000 0.427 259 S N 1.874 117.621 115.700 0.079 0.000 2.558 259 S HA 0.605 5.071 4.470 -0.007 0.000 0.288 259 S C 1.362 175.982 174.600 0.033 0.000 1.318 259 S CA 0.636 58.871 58.200 0.059 0.000 1.056 259 S CB 0.235 63.458 63.200 0.039 0.000 0.853 259 S HN 1.849 nan 8.310 nan 0.000 0.505 260 F N 1.056 121.035 119.950 0.049 0.000 2.161 260 F HA -0.056 4.467 4.527 -0.007 0.000 0.300 260 F C 2.127 177.920 175.800 -0.011 0.000 1.089 260 F CA 2.392 60.410 58.000 0.031 0.000 1.282 260 F CB -1.257 37.770 39.000 0.044 0.000 1.010 260 F HN 0.901 nan 8.300 nan 0.000 0.485 261 E N 0.065 120.258 120.200 -0.012 0.000 2.085 261 E HA -0.201 4.145 4.350 -0.007 0.000 0.194 261 E C 1.925 178.581 176.600 0.094 0.000 0.994 261 E CA 1.801 58.218 56.400 0.028 0.000 0.801 261 E CB -0.463 29.275 29.700 0.064 0.000 0.743 261 E HN 0.608 nan 8.360 nan 0.000 0.453 262 E N 0.101 120.312 120.200 0.019 0.000 2.072 262 E HA -0.111 4.235 4.350 -0.007 0.000 0.191 262 E C 2.342 178.817 176.600 -0.208 0.000 0.985 262 E CA 0.860 57.171 56.400 -0.148 0.000 0.801 262 E CB -0.273 29.119 29.700 -0.515 0.000 0.750 262 E HN 0.387 nan 8.360 nan 0.000 0.452 263 L N 0.613 121.763 121.223 -0.123 0.000 2.046 263 L HA -0.135 4.201 4.340 -0.007 0.000 0.208 263 L C 2.843 179.764 176.870 0.084 0.000 1.077 263 L CA 1.222 56.070 54.840 0.012 0.000 0.747 263 L CB -0.457 41.640 42.059 0.064 0.000 0.896 263 L HN 0.076 nan 8.230 nan 0.000 0.432 264 R N -0.062 120.457 120.500 0.033 0.000 2.073 264 R HA -0.162 4.174 4.340 -0.007 0.000 0.234 264 R C 2.124 178.444 176.300 0.033 0.000 1.134 264 R CA 2.107 58.217 56.100 0.016 0.000 0.952 264 R CB -0.398 29.869 30.300 -0.055 0.000 0.850 264 R HN 0.193 nan 8.270 nan 0.000 0.433 265 T N 0.502 115.063 114.554 0.012 0.000 2.777 265 T HA -0.108 4.238 4.350 -0.007 0.000 0.266 265 T C 1.277 175.943 174.700 -0.056 0.000 1.040 265 T CA 1.347 63.369 62.100 -0.130 0.000 1.141 265 T CB -0.318 68.236 68.868 -0.523 0.000 0.868 265 T HN 0.256 nan 8.240 nan 0.000 0.444 266 F N 1.588 121.516 119.950 -0.036 0.000 2.113 266 F HA 0.221 4.744 4.527 -0.005 0.000 0.297 266 F C 1.684 177.531 175.800 0.078 0.000 1.103 266 F CA 1.327 59.393 58.000 0.111 0.000 1.248 266 F CB -0.670 38.450 39.000 0.201 0.000 0.999 266 F HN 0.389 nan 8.300 nan 0.000 0.475 267 G N -0.423 108.472 108.800 0.158 0.000 2.498 267 G HA2 0.152 4.108 3.960 -0.007 0.000 0.245 267 G HA3 0.152 4.108 3.960 -0.007 0.000 0.245 267 G C 0.803 175.752 174.900 0.082 0.000 1.204 267 G CA 0.109 45.233 45.100 0.040 0.000 0.933 267 G HN 1.528 nan 8.290 nan 0.000 0.574 268 G N -1.340 107.442 108.800 -0.030 0.000 2.594 268 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.297 268 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.297 268 G C 0.939 175.842 174.900 0.005 0.000 1.273 268 G CA 1.350 46.441 45.100 -0.015 0.000 0.974 268 G HN 1.701 nan 8.290 nan 0.000 0.552 269 H N 0.484 119.613 119.070 0.099 0.000 2.457 269 H HA -0.043 4.509 4.556 -0.007 0.000 0.294 269 H C 2.413 177.794 175.328 0.088 0.000 1.064 269 H CA 1.685 57.768 56.048 0.059 0.000 1.330 269 H CB -0.054 29.751 29.762 0.073 0.000 1.395 269 H HN 0.474 nan 8.280 nan 0.000 0.541 270 D N 0.762 121.382 120.400 0.367 0.000 2.178 270 D HA -0.083 4.554 4.640 -0.007 0.000 0.201 270 D C 2.142 178.625 176.300 0.304 0.000 0.980 270 D CA 0.964 55.220 54.000 0.427 0.000 0.842 270 D CB -0.120 40.927 40.800 0.412 0.000 0.948 270 D HN 0.335 nan 8.370 nan 0.000 0.472 271 A N 0.300 123.221 122.820 0.169 0.000 2.168 271 A HA -0.107 4.209 4.320 -0.007 0.000 0.215 271 A C 1.774 179.370 177.584 0.020 0.000 1.152 271 A CA 0.857 52.948 52.037 0.091 0.000 0.716 271 A CB -0.099 18.928 19.000 0.046 0.000 0.794 271 A HN -0.031 nan 8.150 nan 0.000 0.465 272 K N -0.586 119.766 120.400 -0.081 0.000 2.366 272 K HA 0.045 4.361 4.320 -0.007 0.000 0.198 272 K C 0.840 177.304 176.600 -0.226 0.000 1.044 272 K CA 0.614 56.786 56.287 -0.191 0.000 0.973 272 K CB -0.583 31.739 32.500 -0.297 0.000 0.767 272 K HN 0.556 nan 8.250 nan 0.000 0.475 273 F N 1.137 121.091 119.950 0.008 0.000 2.604 273 F HA 0.093 4.617 4.527 -0.006 0.000 0.298 273 F C 1.040 176.831 175.800 -0.014 0.000 1.131 273 F CA -0.106 57.879 58.000 -0.026 0.000 1.457 273 F CB -0.470 38.489 39.000 -0.068 0.000 1.095 273 F HN -0.163 nan 8.300 nan 0.000 0.574 274 I N 1.105 121.763 120.570 0.146 0.000 2.598 274 I HA -0.084 4.082 4.170 -0.007 0.000 0.284 274 I C 0.324 176.498 176.117 0.095 0.000 1.140 274 I CA -0.179 61.191 61.300 0.116 0.000 1.420 274 I CB 0.150 38.209 38.000 0.097 0.000 1.387 274 I HN -0.059 nan 8.210 nan 0.000 0.553 275 D N 4.590 125.054 120.400 0.106 0.000 2.472 275 D HA -0.073 4.563 4.640 -0.007 0.000 0.248 275 D C 1.287 177.632 176.300 0.075 0.000 1.174 275 D CA 0.440 54.488 54.000 0.081 0.000 0.883 275 D CB 0.986 41.834 40.800 0.079 0.000 1.149 275 D HN 0.511 nan 8.370 nan 0.000 0.488 276 S N 3.059 118.787 115.700 0.046 0.000 2.374 276 S HA -0.187 4.279 4.470 -0.007 0.000 0.227 276 S C 1.790 176.412 174.600 0.035 0.000 1.037 276 S CA 1.148 59.370 58.200 0.036 0.000 1.024 276 S CB -0.194 63.015 63.200 0.014 0.000 0.861 276 S HN 0.625 nan 8.310 nan 0.000 0.456 277 L N 0.510 121.745 121.223 0.020 0.000 2.131 277 L HA 0.032 4.368 4.340 -0.007 0.000 0.206 277 L C 2.791 179.645 176.870 -0.026 0.000 1.087 277 L CA 0.905 55.742 54.840 -0.005 0.000 0.767 277 L CB -0.363 41.687 42.059 -0.015 0.000 0.917 277 L HN 0.348 nan 8.230 nan 0.000 0.441 278 Q N -0.406 119.389 119.800 -0.009 0.000 2.170 278 Q HA -0.276 4.060 4.340 -0.007 0.000 0.203 278 Q C 1.980 177.989 176.000 0.015 0.000 0.976 278 Q CA 1.650 57.417 55.803 -0.060 0.000 0.858 278 Q CB 0.011 28.775 28.738 0.044 0.000 0.907 278 Q HN 0.460 nan 8.270 nan 0.000 0.433 279 E N 0.757 121.061 120.200 0.173 0.000 2.047 279 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 279 E C 1.369 178.106 176.600 0.229 0.000 0.987 279 E CA 1.235 57.819 56.400 0.306 0.000 0.799 279 E CB 0.131 29.952 29.700 0.202 0.000 0.752 279 E HN 0.316 nan 8.360 nan 0.000 0.449 280 N N 0.236 118.992 118.700 0.094 0.000 2.289 280 N HA -0.130 4.606 4.740 -0.007 0.000 0.184 280 N C 1.422 176.929 175.510 -0.004 0.000 1.016 280 N CA 1.148 54.222 53.050 0.041 0.000 0.872 280 N CB 0.076 38.564 38.487 0.001 0.000 0.973 280 N HN 0.234 nan 8.380 nan 0.000 0.433 281 E N -0.369 119.785 120.200 -0.078 0.000 2.072 281 E HA -0.140 4.206 4.350 -0.007 0.000 0.191 281 E C 1.168 177.670 176.600 -0.164 0.000 0.985 281 E CA 0.821 57.113 56.400 -0.181 0.000 0.801 281 E CB -0.098 29.406 29.700 -0.327 0.000 0.750 281 E HN 0.355 nan 8.360 nan 0.000 0.452 282 F N 0.925 120.898 119.950 0.039 0.000 2.134 282 F HA -0.147 4.376 4.527 -0.006 0.000 0.299 282 F C 2.544 178.443 175.800 0.165 0.000 1.097 282 F CA 1.230 59.301 58.000 0.119 0.000 1.264 282 F CB -0.437 38.741 39.000 0.297 0.000 1.001 282 F HN -0.097 nan 8.300 nan 0.000 0.479 283 R N 0.130 120.762 120.500 0.220 0.000 2.073 283 R HA -0.181 4.155 4.340 -0.007 0.000 0.234 283 R C 2.207 178.471 176.300 -0.060 0.000 1.134 283 R CA 1.324 57.337 56.100 -0.144 0.000 0.952 283 R CB -0.639 29.571 30.300 -0.151 0.000 0.850 283 R HN 0.260 nan 8.270 nan 0.000 0.433 284 L N -0.024 121.177 121.223 -0.038 0.000 2.017 284 L HA -0.181 4.156 4.340 -0.007 0.000 0.208 284 L C 2.010 178.877 176.870 -0.004 0.000 1.073 284 L CA 1.761 56.575 54.840 -0.044 0.000 0.745 284 L CB -0.866 41.167 42.059 -0.043 0.000 0.894 284 L HN 0.235 nan 8.230 nan 0.000 0.432 285 Y N -1.057 119.153 120.300 -0.151 0.000 2.097 285 Y HA -0.351 4.195 4.550 -0.007 0.000 0.282 285 Y C 2.285 178.062 175.900 -0.206 0.000 1.152 285 Y CA 2.207 60.166 58.100 -0.234 0.000 1.136 285 Y CB -0.553 37.670 38.460 -0.395 0.000 0.975 285 Y HN 0.278 nan 8.280 nan 0.000 0.498 286 Y N -1.706 118.644 120.300 0.083 0.000 2.314 286 Y HA -0.185 4.361 4.550 -0.006 0.000 0.293 286 Y C 2.342 178.056 175.900 -0.309 0.000 1.129 286 Y CA 1.115 59.205 58.100 -0.018 0.000 1.201 286 Y CB -1.400 37.194 38.460 0.224 0.000 0.999 286 Y HN 0.312 nan 8.280 nan 0.000 0.541 287 Y N 1.524 121.477 120.300 -0.579 0.000 2.114 287 Y HA -0.327 4.219 4.550 -0.007 0.000 0.282 287 Y C 2.005 177.595 175.900 -0.516 0.000 1.165 287 Y CA 1.969 59.362 58.100 -1.179 0.000 1.148 287 Y CB -0.626 37.159 38.460 -1.126 0.000 0.972 287 Y HN 0.070 nan 8.280 nan 0.000 0.504 288 N N 0.027 118.472 118.700 -0.425 0.000 2.216 288 N HA -0.127 4.610 4.740 -0.007 0.000 0.183 288 N C 1.695 177.028 175.510 -0.294 0.000 1.017 288 N CA 1.064 53.877 53.050 -0.395 0.000 0.861 288 N CB -0.199 38.128 38.487 -0.268 0.000 0.986 288 N HN 0.300 nan 8.380 nan 0.000 0.428 289 K N 0.536 120.787 120.400 -0.247 0.000 2.097 289 K HA -0.029 4.287 4.320 -0.007 0.000 0.206 289 K C 1.793 178.454 176.600 0.102 0.000 1.049 289 K CA 0.643 56.884 56.287 -0.077 0.000 0.933 289 K CB -0.484 32.035 32.500 0.032 0.000 0.717 289 K HN 0.150 nan 8.250 nan 0.000 0.442 290 F N 1.689 121.540 119.950 -0.165 0.000 2.146 290 F HA -0.083 4.440 4.527 -0.007 0.000 0.298 290 F C 2.128 177.746 175.800 -0.304 0.000 1.096 290 F CA 0.922 58.791 58.000 -0.219 0.000 1.275 290 F CB -0.603 38.396 39.000 -0.001 0.000 1.008 290 F HN 0.005 nan 8.300 nan 0.000 0.480 291 K N 0.035 120.330 120.400 -0.175 0.000 2.103 291 K HA -0.181 4.135 4.320 -0.007 0.000 0.207 291 K C 1.671 178.174 176.600 -0.161 0.000 1.048 291 K CA 1.599 57.753 56.287 -0.221 0.000 0.930 291 K CB -0.293 32.003 32.500 -0.340 0.000 0.716 291 K HN 0.113 nan 8.250 nan 0.000 0.444 292 D N 0.860 121.169 120.400 -0.153 0.000 2.123 292 D HA -0.158 4.478 4.640 -0.007 0.000 0.196 292 D C 1.842 178.055 176.300 -0.144 0.000 0.992 292 D CA 0.957 54.889 54.000 -0.113 0.000 0.833 292 D CB -0.087 40.663 40.800 -0.083 0.000 0.954 292 D HN 0.083 nan 8.370 nan 0.000 0.455 293 I N 1.168 121.572 120.570 -0.277 0.000 2.179 293 I HA -0.205 3.961 4.170 -0.007 0.000 0.242 293 I C 2.513 178.446 176.117 -0.307 0.000 1.088 293 I CA 0.792 61.775 61.300 -0.529 0.000 1.357 293 I CB -1.322 36.062 38.000 -1.026 0.000 1.051 293 I HN -0.102 nan 8.210 nan 0.000 0.409 294 A N 0.549 123.245 122.820 -0.206 0.000 1.892 294 A HA -0.277 4.039 4.320 -0.007 0.000 0.218 294 A C 2.642 180.250 177.584 0.040 0.000 1.188 294 A CA 2.587 54.616 52.037 -0.012 0.000 0.631 294 A CB -0.961 18.044 19.000 0.008 0.000 0.822 294 A HN 0.485 nan 8.150 nan 0.000 0.447 295 S N -1.066 114.621 115.700 -0.020 0.000 2.368 295 S HA -0.162 4.304 4.470 -0.007 0.000 0.225 295 S C 2.019 176.626 174.600 0.012 0.000 1.030 295 S CA 2.304 60.498 58.200 -0.009 0.000 0.999 295 S CB -0.822 62.360 63.200 -0.030 0.000 0.844 295 S HN 0.570 nan 8.310 nan 0.000 0.459 296 T N 2.653 117.217 114.554 0.015 0.000 2.788 296 T HA 0.036 4.382 4.350 -0.007 0.000 0.268 296 T C 1.721 176.486 174.700 0.108 0.000 1.044 296 T CA 1.532 63.676 62.100 0.073 0.000 1.139 296 T CB -0.416 68.526 68.868 0.124 0.000 0.867 296 T HN 0.338 nan 8.240 nan 0.000 0.454 297 L N 1.042 122.344 121.223 0.131 0.000 2.056 297 L HA -0.089 4.247 4.340 -0.007 0.000 0.207 297 L C 2.567 179.468 176.870 0.053 0.000 1.078 297 L CA 0.880 55.830 54.840 0.183 0.000 0.749 297 L CB -0.565 41.715 42.059 0.369 0.000 0.901 297 L HN 0.180 nan 8.230 nan 0.000 0.433 298 N N 0.525 119.226 118.700 0.003 0.000 2.149 298 N HA -0.180 4.556 4.740 -0.007 0.000 0.188 298 N C 1.635 177.114 175.510 -0.051 0.000 1.019 298 N CA 1.285 54.284 53.050 -0.086 0.000 0.857 298 N CB -0.165 38.284 38.487 -0.064 0.000 0.997 298 N HN 0.353 nan 8.380 nan 0.000 0.426 299 K N 0.604 120.999 120.400 -0.008 0.000 2.439 299 K HA 0.149 4.465 4.320 -0.007 0.000 0.197 299 K C 0.366 176.973 176.600 0.011 0.000 1.041 299 K CA 0.017 56.306 56.287 0.002 0.000 0.970 299 K CB 0.159 32.670 32.500 0.019 0.000 0.773 299 K HN 0.079 nan 8.250 nan 0.000 0.479 300 A N 2.068 124.899 122.820 0.018 0.000 2.489 300 A HA 0.002 4.318 4.320 -0.007 0.000 0.289 300 A C 0.730 178.322 177.584 0.013 0.000 1.216 300 A CA 0.179 52.234 52.037 0.030 0.000 0.883 300 A CB 0.168 19.198 19.000 0.050 0.000 1.110 300 A HN 0.055 nan 8.150 nan 0.000 0.523 301 K N 1.084 121.495 120.400 0.018 0.000 2.308 301 K HA 0.085 4.401 4.320 -0.007 0.000 0.197 301 K C 0.527 177.140 176.600 0.021 0.000 1.049 301 K CA 1.100 57.394 56.287 0.012 0.000 0.991 301 K CB 0.207 32.714 32.500 0.011 0.000 0.836 301 K HN 0.812 nan 8.250 nan 0.000 0.500 302 S N -0.275 115.446 115.700 0.034 0.000 2.618 302 S HA 0.644 5.110 4.470 -0.007 0.000 0.277 302 S C -0.728 173.912 174.600 0.065 0.000 1.138 302 S CA -0.942 57.284 58.200 0.044 0.000 0.844 302 S CB 2.089 65.315 63.200 0.042 0.000 1.127 302 S HN 0.109 nan 8.310 nan 0.000 0.474 303 I N 1.341 121.959 120.570 0.081 0.000 2.608 303 I HA 0.634 4.800 4.170 -0.007 0.000 0.295 303 I C -1.517 174.691 176.117 0.153 0.000 1.049 303 I CA -1.133 60.248 61.300 0.136 0.000 1.063 303 I CB 1.936 40.006 38.000 0.116 0.000 1.248 303 I HN 0.616 nan 8.210 nan 0.000 0.424 304 V N 6.003 126.040 119.914 0.204 0.000 2.439 304 V HA 0.865 4.981 4.120 -0.007 0.000 0.282 304 V C 0.208 176.412 176.094 0.183 0.000 1.039 304 V CA 0.046 62.431 62.300 0.143 0.000 0.913 304 V CB 0.886 32.755 31.823 0.076 0.000 0.983 304 V HN 1.035 nan 8.190 nan 0.000 0.460 305 G N 2.720 111.594 108.800 0.124 0.000 3.160 305 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.573 305 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.573 305 G C -0.157 174.811 174.900 0.114 0.000 1.286 305 G CA -0.413 44.762 45.100 0.126 0.000 1.151 305 G HN 1.037 nan 8.290 nan 0.000 0.555 306 T N 0.072 114.670 114.554 0.075 0.000 4.029 306 T HA 0.445 4.791 4.350 -0.007 0.000 0.226 306 T C 1.429 176.164 174.700 0.059 0.000 0.838 306 T CA 1.219 63.354 62.100 0.058 0.000 0.907 306 T CB -0.325 68.566 68.868 0.039 0.000 1.296 306 T HN 1.613 nan 8.240 nan 0.000 0.711 307 T N -1.958 112.645 114.554 0.081 0.000 3.631 307 T HA 0.550 4.896 4.350 -0.007 0.000 0.264 307 T C 1.087 175.831 174.700 0.074 0.000 0.974 307 T CA 0.246 62.393 62.100 0.079 0.000 1.143 307 T CB -0.291 68.644 68.868 0.111 0.000 1.149 307 T HN 0.575 nan 8.240 nan 0.000 0.410 308 A N 2.150 125.041 122.820 0.119 0.000 2.251 308 A HA 0.795 5.111 4.320 -0.007 0.000 0.278 308 A C 0.510 178.122 177.584 0.048 0.000 1.206 308 A CA 0.092 52.181 52.037 0.088 0.000 0.822 308 A CB 0.181 19.241 19.000 0.100 0.000 1.187 308 A HN 1.185 nan 8.150 nan 0.000 0.504 309 S N -1.498 114.224 115.700 0.037 0.000 2.600 309 S HA 0.470 4.936 4.470 -0.007 0.000 0.300 309 S C 0.414 175.025 174.600 0.019 0.000 1.087 309 S CA -0.368 57.852 58.200 0.032 0.000 0.965 309 S CB 1.269 64.486 63.200 0.027 0.000 1.089 309 S HN 1.107 nan 8.310 nan 0.000 0.496 310 L N 1.037 122.268 121.223 0.014 0.000 2.141 310 L HA 0.048 4.384 4.340 -0.007 0.000 0.209 310 L C 2.413 179.287 176.870 0.007 0.000 1.094 310 L CA 1.815 56.652 54.840 -0.004 0.000 0.763 310 L CB -0.846 41.222 42.059 0.014 0.000 0.908 310 L HN 0.761 nan 8.230 nan 0.000 0.437 311 Q N -1.371 118.451 119.800 0.036 0.000 2.083 311 Q HA -0.215 4.121 4.340 -0.007 0.000 0.198 311 Q C 2.151 178.193 176.000 0.071 0.000 0.969 311 Q CA 1.636 57.472 55.803 0.057 0.000 0.838 311 Q CB -0.757 28.016 28.738 0.058 0.000 0.900 311 Q HN 0.600 nan 8.270 nan 0.000 0.436 312 Y N 0.899 121.158 120.300 -0.068 0.000 2.081 312 Y HA -0.258 4.287 4.550 -0.007 0.000 0.280 312 Y C 2.078 177.873 175.900 -0.174 0.000 1.163 312 Y CA 1.597 59.631 58.100 -0.109 0.000 1.135 312 Y CB -0.182 38.206 38.460 -0.120 0.000 0.970 312 Y HN 0.037 nan 8.280 nan 0.000 0.498 313 M N 0.118 119.561 119.600 -0.263 0.000 2.175 313 M HA -0.176 4.300 4.480 -0.007 0.000 0.264 313 M C 1.962 178.128 176.300 -0.225 0.000 1.063 313 M CA 1.584 56.606 55.300 -0.462 0.000 1.119 313 M CB -0.924 31.352 32.600 -0.539 0.000 1.377 313 M HN 0.250 nan 8.290 nan 0.000 0.415 314 K N -0.037 120.357 120.400 -0.009 0.000 2.057 314 K HA -0.140 4.176 4.320 -0.007 0.000 0.207 314 K C 1.703 178.385 176.600 0.137 0.000 1.049 314 K CA 1.533 57.957 56.287 0.227 0.000 0.931 314 K CB -0.261 32.423 32.500 0.307 0.000 0.714 314 K HN 0.402 nan 8.250 nan 0.000 0.440 315 N N 0.085 118.779 118.700 -0.011 0.000 2.331 315 N HA -0.093 4.644 4.740 -0.007 0.000 0.180 315 N C 1.582 176.925 175.510 -0.279 0.000 1.019 315 N CA 0.356 53.344 53.050 -0.103 0.000 0.881 315 N CB 0.203 38.661 38.487 -0.049 0.000 0.972 315 N HN -0.097 nan 8.380 nan 0.000 0.435 316 V N 0.226 119.838 119.914 -0.502 0.000 2.287 316 V HA -0.225 3.891 4.120 -0.007 0.000 0.248 316 V C 1.386 177.135 176.094 -0.575 0.000 1.053 316 V CA 1.645 63.525 62.300 -0.701 0.000 1.027 316 V CB -0.539 30.618 31.823 -1.110 0.000 0.646 316 V HN 0.264 nan 8.190 nan 0.000 0.447 317 F N 0.116 119.989 119.950 -0.129 0.000 2.416 317 F HA 0.057 4.580 4.527 -0.006 0.000 0.296 317 F C 2.247 178.016 175.800 -0.052 0.000 1.099 317 F CA 1.011 59.013 58.000 0.004 0.000 1.427 317 F CB -0.600 38.523 39.000 0.205 0.000 1.079 317 F HN 0.041 nan 8.300 nan 0.000 0.536 318 K N 0.791 121.110 120.400 -0.136 0.000 2.009 318 K HA -0.283 4.033 4.320 -0.007 0.000 0.210 318 K C 2.165 178.670 176.600 -0.158 0.000 1.049 318 K CA 2.035 58.105 56.287 -0.362 0.000 0.929 318 K CB -0.162 31.988 32.500 -0.584 0.000 0.714 318 K HN 0.136 nan 8.250 nan 0.000 0.440 319 E N 1.122 121.236 120.200 -0.143 0.000 2.031 319 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 319 E C 1.914 178.475 176.600 -0.065 0.000 0.994 319 E CA 1.880 58.222 56.400 -0.097 0.000 0.800 319 E CB -0.112 29.515 29.700 -0.121 0.000 0.752 319 E HN 0.292 nan 8.360 nan 0.000 0.447 320 K N -0.960 119.369 120.400 -0.120 0.000 2.020 320 K HA -0.212 4.104 4.320 -0.007 0.000 0.212 320 K C 1.466 177.975 176.600 -0.152 0.000 1.050 320 K CA 1.872 58.038 56.287 -0.202 0.000 0.929 320 K CB -0.345 31.880 32.500 -0.457 0.000 0.714 320 K HN 0.266 nan 8.250 nan 0.000 0.443 321 Y N 0.472 120.786 120.300 0.023 0.000 2.461 321 Y HA 0.276 4.822 4.550 -0.006 0.000 0.277 321 Y C 0.031 175.974 175.900 0.071 0.000 1.182 321 Y CA 0.042 58.137 58.100 -0.009 0.000 1.276 321 Y CB 0.164 38.473 38.460 -0.253 0.000 1.087 321 Y HN 0.036 nan 8.280 nan 0.000 0.519 322 L N 0.123 121.429 121.223 0.139 0.000 3.634 322 L HA -0.286 4.051 4.340 -0.007 0.000 0.423 322 L C -0.659 176.269 176.870 0.097 0.000 1.253 322 L CA 0.042 54.944 54.840 0.103 0.000 0.885 322 L CB -1.965 40.173 42.059 0.132 0.000 1.789 322 L HN 0.202 nan 8.230 nan 0.000 0.904 323 L N -0.341 120.894 121.223 0.019 0.000 2.417 323 L HA 0.269 4.605 4.340 -0.007 0.000 0.268 323 L C 1.164 178.023 176.870 -0.019 0.000 1.158 323 L CA 0.156 54.983 54.840 -0.021 0.000 0.819 323 L CB 1.205 43.144 42.059 -0.200 0.000 1.112 323 L HN 0.149 nan 8.230 nan 0.000 0.458 324 S N 1.462 117.195 115.700 0.056 0.000 2.601 324 S HA 0.256 4.722 4.470 -0.007 0.000 0.271 324 S C -0.264 174.427 174.600 0.151 0.000 1.305 324 S CA -0.567 57.684 58.200 0.084 0.000 1.022 324 S CB 1.252 64.509 63.200 0.095 0.000 0.940 324 S HN 0.552 nan 8.310 nan 0.000 0.525 325 E N 1.610 121.911 120.200 0.169 0.000 2.241 325 E HA 0.250 4.596 4.350 -0.007 0.000 0.263 325 E C -1.372 175.317 176.600 0.148 0.000 0.882 325 E CA -0.726 55.829 56.400 0.259 0.000 0.769 325 E CB 0.917 30.813 29.700 0.327 0.000 1.185 325 E HN 0.700 nan 8.360 nan 0.000 0.415 326 D N 2.100 122.570 120.400 0.116 0.000 2.478 326 D HA 0.082 4.718 4.640 -0.007 0.000 0.269 326 D C 0.795 177.126 176.300 0.052 0.000 1.232 326 D CA -0.266 53.775 54.000 0.069 0.000 1.059 326 D CB 0.421 41.252 40.800 0.052 0.000 1.104 326 D HN 0.243 nan 8.370 nan 0.000 0.566 327 T N -0.994 113.582 114.554 0.036 0.000 2.929 327 T HA -0.159 4.187 4.350 -0.007 0.000 0.271 327 T C 1.683 176.392 174.700 0.015 0.000 1.085 327 T CA 1.606 63.722 62.100 0.026 0.000 1.125 327 T CB -0.373 68.508 68.868 0.021 0.000 0.874 327 T HN 0.527 nan 8.240 nan 0.000 0.494 328 S N 0.172 115.876 115.700 0.006 0.000 2.461 328 S HA 0.200 4.666 4.470 -0.007 0.000 0.228 328 S C 1.719 176.301 174.600 -0.030 0.000 1.005 328 S CA 1.180 59.373 58.200 -0.012 0.000 0.942 328 S CB -0.406 62.783 63.200 -0.018 0.000 0.776 328 S HN 0.742 nan 8.310 nan 0.000 0.514 329 G N 0.842 109.630 108.800 -0.021 0.000 2.130 329 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.216 329 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.216 329 G C -0.154 174.634 174.900 -0.187 0.000 0.999 329 G CA 0.185 45.250 45.100 -0.060 0.000 0.686 329 G HN 0.665 nan 8.290 nan 0.000 0.515 330 K N 0.403 120.744 120.400 -0.098 0.000 2.227 330 K HA 0.594 4.910 4.320 -0.007 0.000 0.280 330 K C -0.234 176.396 176.600 0.050 0.000 1.041 330 K CA -0.808 55.405 56.287 -0.122 0.000 0.905 330 K CB 0.221 32.693 32.500 -0.046 0.000 1.068 330 K HN -0.075 nan 8.250 nan 0.000 0.470 331 F N 1.899 121.857 119.950 0.014 0.000 2.412 331 F HA 0.218 4.742 4.527 -0.006 0.000 0.348 331 F C 0.923 176.727 175.800 0.005 0.000 1.102 331 F CA -0.632 57.378 58.000 0.017 0.000 1.196 331 F CB 1.250 40.261 39.000 0.018 0.000 1.144 331 F HN 0.504 nan 8.300 nan 0.000 0.541 332 S N 0.754 116.581 115.700 0.213 0.000 2.661 332 S HA 0.795 5.261 4.470 -0.007 0.000 0.285 332 S C -1.266 173.389 174.600 0.091 0.000 1.138 332 S CA -0.979 57.286 58.200 0.108 0.000 0.855 332 S CB 1.635 64.885 63.200 0.082 0.000 1.136 332 S HN 0.242 nan 8.310 nan 0.000 0.484 333 V N 1.783 121.731 119.914 0.057 0.000 2.406 333 V HA 0.347 4.463 4.120 -0.007 0.000 0.272 333 V C -0.067 176.124 176.094 0.162 0.000 1.043 333 V CA -0.319 62.047 62.300 0.110 0.000 0.915 333 V CB 0.754 32.591 31.823 0.023 0.000 0.988 333 V HN 1.004 nan 8.190 nan 0.000 0.466 334 D N 3.550 124.071 120.400 0.201 0.000 2.277 334 D HA 0.243 4.879 4.640 -0.007 0.000 0.249 334 D C 1.071 177.526 176.300 0.258 0.000 1.134 334 D CA -0.407 53.708 54.000 0.191 0.000 0.863 334 D CB 1.163 42.050 40.800 0.145 0.000 1.143 334 D HN 0.460 nan 8.370 nan 0.000 0.458 335 K N 2.739 123.268 120.400 0.216 0.000 2.103 335 K HA -0.111 4.205 4.320 -0.007 0.000 0.207 335 K C 1.543 178.242 176.600 0.165 0.000 1.048 335 K CA 0.836 57.223 56.287 0.166 0.000 0.930 335 K CB 0.022 32.534 32.500 0.021 0.000 0.716 335 K HN 0.541 nan 8.250 nan 0.000 0.444 336 L N 1.188 122.487 121.223 0.126 0.000 2.109 336 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 336 L C 2.011 178.950 176.870 0.115 0.000 1.086 336 L CA 1.674 56.571 54.840 0.095 0.000 0.760 336 L CB -0.654 41.443 42.059 0.063 0.000 0.910 336 L HN 0.180 nan 8.230 nan 0.000 0.437 337 K N -0.863 119.629 120.400 0.152 0.000 2.097 337 K HA -0.183 4.133 4.320 -0.007 0.000 0.205 337 K C 2.025 178.752 176.600 0.212 0.000 1.050 337 K CA 1.071 57.451 56.287 0.156 0.000 0.938 337 K CB -0.196 32.401 32.500 0.162 0.000 0.718 337 K HN 0.049 nan 8.250 nan 0.000 0.442 338 F N 2.555 122.608 119.950 0.172 0.000 2.102 338 F HA -0.226 4.297 4.527 -0.006 0.000 0.298 338 F C 1.702 177.580 175.800 0.130 0.000 1.105 338 F CA 1.602 59.728 58.000 0.211 0.000 1.239 338 F CB -0.115 39.038 39.000 0.256 0.000 0.991 338 F HN -0.011 nan 8.300 nan 0.000 0.474 339 D N 0.576 121.062 120.400 0.144 0.000 2.123 339 D HA -0.223 4.413 4.640 -0.007 0.000 0.196 339 D C 2.201 178.465 176.300 -0.061 0.000 0.992 339 D CA 1.401 55.410 54.000 0.014 0.000 0.833 339 D CB -0.398 40.441 40.800 0.064 0.000 0.954 339 D HN 0.359 nan 8.370 nan 0.000 0.455 340 K N 0.197 120.577 120.400 -0.033 0.000 2.009 340 K HA -0.172 4.144 4.320 -0.007 0.000 0.210 340 K C 2.149 178.673 176.600 -0.127 0.000 1.049 340 K CA 0.846 57.095 56.287 -0.063 0.000 0.929 340 K CB -0.268 32.220 32.500 -0.020 0.000 0.714 340 K HN 0.009 nan 8.250 nan 0.000 0.440 341 L N 0.613 121.767 121.223 -0.116 0.000 1.994 341 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 341 L C 2.208 178.917 176.870 -0.268 0.000 1.071 341 L CA 1.804 56.545 54.840 -0.165 0.000 0.745 341 L CB -0.964 41.074 42.059 -0.034 0.000 0.892 341 L HN 0.304 nan 8.230 nan 0.000 0.431 342 Y N 0.357 120.361 120.300 -0.493 0.000 2.181 342 Y HA -0.280 4.266 4.550 -0.007 0.000 0.288 342 Y C 2.749 178.444 175.900 -0.342 0.000 1.146 342 Y CA 2.417 60.205 58.100 -0.519 0.000 1.164 342 Y CB -0.124 37.817 38.460 -0.865 0.000 0.982 342 Y HN 0.270 nan 8.280 nan 0.000 0.515 343 K N -0.614 119.690 120.400 -0.161 0.000 2.097 343 K HA -0.236 4.080 4.320 -0.007 0.000 0.206 343 K C 2.085 178.491 176.600 -0.322 0.000 1.049 343 K CA 1.580 57.759 56.287 -0.180 0.000 0.933 343 K CB -0.220 32.217 32.500 -0.106 0.000 0.717 343 K HN 0.273 nan 8.250 nan 0.000 0.442 344 M N 1.168 120.527 119.600 -0.402 0.000 2.065 344 M HA -0.116 4.360 4.480 -0.007 0.000 0.259 344 M C 1.765 177.501 176.300 -0.939 0.000 1.069 344 M CA 1.620 56.518 55.300 -0.670 0.000 1.110 344 M CB -0.268 31.968 32.600 -0.607 0.000 1.328 344 M HN 0.184 nan 8.290 nan 0.000 0.405 345 L N -1.379 119.463 121.223 -0.636 0.000 2.217 345 L HA -0.139 4.197 4.340 -0.007 0.000 0.211 345 L C 2.140 178.907 176.870 -0.173 0.000 1.107 345 L CA 1.606 56.226 54.840 -0.366 0.000 0.783 345 L CB -0.970 40.925 42.059 -0.274 0.000 0.919 345 L HN 0.511 nan 8.230 nan 0.000 0.442 346 T N -5.130 109.219 114.554 -0.341 0.000 3.042 346 T HA 0.076 4.422 4.350 -0.007 0.000 0.245 346 T C 1.562 176.163 174.700 -0.166 0.000 1.029 346 T CA 0.108 62.038 62.100 -0.283 0.000 1.120 346 T CB 0.227 68.764 68.868 -0.551 0.000 0.917 346 T HN 0.232 nan 8.240 nan 0.000 0.467 347 E N 0.108 120.189 120.200 -0.198 0.000 2.330 347 E HA 0.256 4.602 4.350 -0.007 0.000 0.200 347 E C 1.708 178.221 176.600 -0.144 0.000 0.922 347 E CA -0.062 56.254 56.400 -0.140 0.000 0.935 347 E CB 0.419 30.046 29.700 -0.122 0.000 0.917 347 E HN 0.273 nan 8.360 nan 0.000 0.491 348 I N 0.551 120.985 120.570 -0.228 0.000 2.429 348 I HA -0.085 4.081 4.170 -0.007 0.000 0.247 348 I C 0.543 176.604 176.117 -0.094 0.000 1.099 348 I CA 0.836 62.009 61.300 -0.212 0.000 1.422 348 I CB -0.577 37.229 38.000 -0.324 0.000 1.112 348 I HN 0.033 nan 8.210 nan 0.000 0.430 349 Y N 3.536 123.744 120.300 -0.153 0.000 2.573 349 Y HA 0.298 4.844 4.550 -0.007 0.000 0.346 349 Y C 1.069 176.934 175.900 -0.059 0.000 1.198 349 Y CA -1.114 56.922 58.100 -0.106 0.000 1.627 349 Y CB -1.133 37.273 38.460 -0.090 0.000 1.457 349 Y HN 0.118 nan 8.280 nan 0.000 0.483 350 T N -2.499 112.119 114.554 0.106 0.000 2.896 350 T HA 0.305 4.651 4.350 -0.007 0.000 0.297 350 T C 0.862 175.619 174.700 0.095 0.000 1.108 350 T CA -0.938 61.184 62.100 0.036 0.000 1.004 350 T CB 2.247 71.093 68.868 -0.037 0.000 1.159 350 T HN 0.475 nan 8.240 nan 0.000 0.499 351 E N 0.381 120.574 120.200 -0.012 0.000 2.077 351 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 351 E C 1.312 177.858 176.600 -0.090 0.000 0.989 351 E CA 1.752 58.151 56.400 -0.002 0.000 0.800 351 E CB -0.146 29.541 29.700 -0.021 0.000 0.746 351 E HN 0.810 nan 8.360 nan 0.000 0.452 352 D N 0.029 120.255 120.400 -0.290 0.000 2.123 352 D HA -0.170 4.466 4.640 -0.007 0.000 0.196 352 D C 1.710 177.962 176.300 -0.081 0.000 0.992 352 D CA 1.369 55.220 54.000 -0.249 0.000 0.833 352 D CB -0.078 40.558 40.800 -0.273 0.000 0.954 352 D HN 0.121 nan 8.370 nan 0.000 0.455 353 N N -0.720 117.947 118.700 -0.055 0.000 2.244 353 N HA -0.109 4.627 4.740 -0.007 0.000 0.183 353 N C 1.550 177.045 175.510 -0.025 0.000 1.016 353 N CA 0.505 53.533 53.050 -0.035 0.000 0.866 353 N CB -0.404 38.033 38.487 -0.083 0.000 0.980 353 N HN 0.264 nan 8.380 nan 0.000 0.430 354 F N 0.860 120.776 119.950 -0.056 0.000 2.171 354 F HA -0.093 4.430 4.527 -0.006 0.000 0.300 354 F C 2.329 178.128 175.800 -0.002 0.000 1.090 354 F CA 0.572 58.490 58.000 -0.137 0.000 1.293 354 F CB -0.530 38.392 39.000 -0.130 0.000 1.013 354 F HN -0.182 nan 8.300 nan 0.000 0.486 355 V N 0.217 120.271 119.914 0.233 0.000 2.332 355 V HA -0.343 3.773 4.120 -0.007 0.000 0.248 355 V C 2.211 178.395 176.094 0.150 0.000 1.055 355 V CA 1.967 64.391 62.300 0.206 0.000 1.038 355 V CB -0.617 31.246 31.823 0.068 0.000 0.651 355 V HN 0.309 nan 8.190 nan 0.000 0.450 356 K N -0.907 119.533 120.400 0.067 0.000 2.057 356 K HA -0.128 4.188 4.320 -0.007 0.000 0.206 356 K C 2.056 178.613 176.600 -0.072 0.000 1.050 356 K CA 1.584 57.861 56.287 -0.017 0.000 0.935 356 K CB -0.309 32.135 32.500 -0.092 0.000 0.715 356 K HN 0.375 nan 8.250 nan 0.000 0.439 357 F N -0.222 119.634 119.950 -0.157 0.000 2.206 357 F HA -0.076 4.447 4.527 -0.007 0.000 0.298 357 F C 1.822 177.561 175.800 -0.101 0.000 1.090 357 F CA 1.015 58.883 58.000 -0.220 0.000 1.323 357 F CB -0.093 38.638 39.000 -0.449 0.000 1.028 357 F HN -0.089 nan 8.300 nan 0.000 0.492 358 F N 0.109 120.186 119.950 0.211 0.000 2.456 358 F HA 0.029 4.552 4.527 -0.007 0.000 0.298 358 F C 0.965 176.845 175.800 0.133 0.000 1.104 358 F CA 0.374 58.469 58.000 0.159 0.000 1.435 358 F CB -0.527 38.570 39.000 0.161 0.000 1.078 358 F HN -0.248 nan 8.300 nan 0.000 0.546 359 K N 0.551 121.126 120.400 0.292 0.000 3.239 359 K HA -0.127 4.189 4.320 -0.007 0.000 0.270 359 K C -0.540 176.295 176.600 0.392 0.000 1.049 359 K CA 0.717 57.160 56.287 0.260 0.000 0.769 359 K CB -2.394 30.214 32.500 0.180 0.000 1.305 359 K HN 0.265 nan 8.250 nan 0.000 0.469 360 V N -3.079 117.039 119.914 0.340 0.000 3.113 360 V HA 0.712 4.828 4.120 -0.007 0.000 0.316 360 V C 0.320 176.387 176.094 -0.046 0.000 1.125 360 V CA -1.517 60.961 62.300 0.296 0.000 1.026 360 V CB 2.249 34.221 31.823 0.248 0.000 1.080 360 V HN 0.118 nan 8.190 nan 0.000 0.444 361 L N 2.541 123.569 121.223 -0.325 0.000 2.350 361 L HA 0.681 5.017 4.340 -0.007 0.000 0.275 361 L C -0.231 176.575 176.870 -0.106 0.000 1.099 361 L CA 0.655 55.209 54.840 -0.477 0.000 0.808 361 L CB 1.013 42.573 42.059 -0.831 0.000 1.149 361 L HN 1.056 nan 8.230 nan 0.000 0.442 362 N N 0.688 119.213 118.700 -0.293 0.000 2.591 362 N HA 0.445 5.181 4.740 -0.007 0.000 0.263 362 N C -1.378 173.621 175.510 -0.851 0.000 1.308 362 N CA -0.844 51.830 53.050 -0.626 0.000 0.837 362 N CB 1.651 39.995 38.487 -0.237 0.000 1.548 362 N HN 0.550 nan 8.380 nan 0.000 0.493 363 R N 0.940 120.773 120.500 -1.112 0.000 2.774 363 R HA 0.255 4.591 4.340 -0.007 0.000 0.269 363 R C -0.116 176.160 176.300 -0.040 0.000 1.068 363 R CA -0.110 55.705 56.100 -0.475 0.000 1.180 363 R CB 0.416 30.521 30.300 -0.325 0.000 1.077 363 R HN 0.429 nan 8.270 nan 0.000 0.513 364 K N 0.419 120.853 120.400 0.058 0.000 2.361 364 K HA 0.144 4.460 4.320 -0.007 0.000 0.194 364 K C -0.130 176.663 176.600 0.321 0.000 1.032 364 K CA 0.441 56.835 56.287 0.179 0.000 1.048 364 K CB 0.671 33.224 32.500 0.089 0.000 0.842 364 K HN 0.672 nan 8.250 nan 0.000 0.526 365 T N -0.433 114.178 114.554 0.095 0.000 2.909 365 T HA 0.186 4.532 4.350 -0.007 0.000 0.299 365 T C 0.228 174.442 174.700 -0.809 0.000 1.073 365 T CA -0.698 61.273 62.100 -0.214 0.000 0.999 365 T CB 1.600 70.395 68.868 -0.122 0.000 1.098 365 T HN 0.051 nan 8.240 nan 0.000 0.477 366 Y N 2.281 121.786 120.300 -1.325 0.000 2.181 366 Y HA 0.108 4.654 4.550 -0.007 0.000 0.288 366 Y C 0.623 176.177 175.900 -0.577 0.000 1.146 366 Y CA 1.193 58.617 58.100 -1.127 0.000 1.164 366 Y CB -0.131 37.910 38.460 -0.698 0.000 0.982 366 Y HN 0.467 nan 8.280 nan 0.000 0.515 367 L N 2.205 123.107 121.223 -0.534 0.000 2.416 367 L HA 0.047 4.383 4.340 -0.007 0.000 0.272 367 L C -0.450 175.958 176.870 -0.769 0.000 1.161 367 L CA 0.046 54.478 54.840 -0.680 0.000 0.845 367 L CB 0.182 41.878 42.059 -0.605 0.000 1.119 367 L HN 0.284 nan 8.230 nan 0.000 0.464 368 N N 2.513 120.738 118.700 -0.790 0.000 2.540 368 N HA 0.274 5.010 4.740 -0.007 0.000 0.275 368 N C -0.535 174.745 175.510 -0.384 0.000 1.053 368 N CA -0.425 52.324 53.050 -0.502 0.000 0.876 368 N CB 0.767 39.064 38.487 -0.317 0.000 1.284 368 N HN 0.255 nan 8.380 nan 0.000 0.518 369 F N 0.464 120.387 119.950 -0.045 0.000 2.639 369 F HA 0.321 4.844 4.527 -0.006 0.000 0.300 369 F C 1.441 177.235 175.800 -0.010 0.000 1.109 369 F CA -0.197 57.785 58.000 -0.031 0.000 1.335 369 F CB 0.066 39.051 39.000 -0.024 0.000 1.014 369 F HN 0.575 nan 8.300 nan 0.000 0.537 370 D N -0.007 120.473 120.400 0.133 0.000 2.895 370 D HA 0.475 5.111 4.640 -0.007 0.000 0.350 370 D C 0.434 176.782 176.300 0.080 0.000 1.389 370 D CA -0.082 53.978 54.000 0.101 0.000 0.812 370 D CB -0.317 40.544 40.800 0.102 0.000 1.164 370 D HN 0.256 nan 8.370 nan 0.000 0.455 371 K N 0.129 120.565 120.400 0.060 0.000 2.276 371 K HA 0.856 5.172 4.320 -0.007 0.000 0.283 371 K C 0.216 176.826 176.600 0.018 0.000 1.044 371 K CA 0.191 56.510 56.287 0.053 0.000 0.944 371 K CB 1.192 33.697 32.500 0.009 0.000 1.012 371 K HN 1.275 nan 8.250 nan 0.000 0.472 372 A N 0.989 123.815 122.820 0.009 0.000 2.386 372 A HA 0.839 5.155 4.320 -0.007 0.000 0.308 372 A C -0.939 176.506 177.584 -0.232 0.000 1.128 372 A CA -0.580 51.349 52.037 -0.180 0.000 0.789 372 A CB 1.672 20.485 19.000 -0.312 0.000 1.325 372 A HN 0.835 nan 8.150 nan 0.000 0.437 373 V N 0.407 120.043 119.914 -0.463 0.000 2.604 373 V HA 0.646 4.762 4.120 -0.007 0.000 0.305 373 V C -1.279 174.424 176.094 -0.652 0.000 1.043 373 V CA -0.278 61.782 62.300 -0.400 0.000 0.888 373 V CB 1.168 32.824 31.823 -0.278 0.000 0.995 373 V HN 0.693 nan 8.190 nan 0.000 0.429 374 F N 2.093 121.976 119.950 -0.112 0.000 2.551 374 F HA 0.648 5.172 4.527 -0.006 0.000 0.316 374 F C 0.063 175.818 175.800 -0.075 0.000 1.089 374 F CA -0.988 56.980 58.000 -0.054 0.000 0.915 374 F CB 2.047 41.078 39.000 0.052 0.000 1.186 374 F HN 0.304 nan 8.300 nan 0.000 0.456 375 K N 3.996 124.424 120.400 0.046 0.000 2.234 375 K HA 0.653 4.969 4.320 -0.007 0.000 0.282 375 K C -0.864 175.643 176.600 -0.155 0.000 1.039 375 K CA -0.205 55.942 56.287 -0.232 0.000 0.928 375 K CB 0.415 32.761 32.500 -0.256 0.000 1.039 375 K HN 0.643 nan 8.250 nan 0.000 0.470 376 I N -0.284 120.135 120.570 -0.251 0.000 3.145 376 I HA 0.638 4.804 4.170 -0.007 0.000 0.313 376 I C -1.124 174.871 176.117 -0.203 0.000 1.122 376 I CA -1.126 60.062 61.300 -0.187 0.000 0.987 376 I CB 2.406 40.374 38.000 -0.053 0.000 1.236 376 I HN 0.469 nan 8.210 nan 0.000 0.453 377 N N 2.342 120.951 118.700 -0.151 0.000 2.581 377 N HA 0.391 5.127 4.740 -0.007 0.000 0.279 377 N C -0.234 175.199 175.510 -0.128 0.000 1.124 377 N CA -0.742 52.227 53.050 -0.136 0.000 0.833 377 N CB 1.283 39.707 38.487 -0.105 0.000 1.338 377 N HN 0.840 nan 8.380 nan 0.000 0.533 378 I N 0.242 120.680 120.570 -0.219 0.000 3.793 378 I HA 0.165 4.331 4.170 -0.007 0.000 0.315 378 I C 0.469 176.483 176.117 -0.172 0.000 1.275 378 I CA -0.033 61.060 61.300 -0.345 0.000 1.214 378 I CB 0.254 37.721 38.000 -0.888 0.000 1.018 378 I HN 0.072 nan 8.210 nan 0.000 0.439 379 V N 1.657 121.507 119.914 -0.108 0.000 2.379 379 V HA 0.029 4.145 4.120 -0.007 0.000 0.245 379 V C -1.382 174.704 176.094 -0.012 0.000 1.044 379 V CA 1.041 63.311 62.300 -0.050 0.000 1.036 379 V CB -1.676 30.124 31.823 -0.039 0.000 0.664 379 V HN 0.389 nan 8.190 nan 0.000 0.453 380 P HA 0.083 nan 4.420 nan 0.000 0.271 380 P C 0.452 177.767 177.300 0.025 0.000 1.216 380 P CA 0.002 63.106 63.100 0.006 0.000 0.771 380 P CB 0.343 32.043 31.700 0.000 0.000 0.864 381 K N 1.976 122.391 120.400 0.026 0.000 2.365 381 K HA -0.065 4.251 4.320 -0.007 0.000 0.199 381 K C 1.165 177.782 176.600 0.029 0.000 1.045 381 K CA 1.314 57.621 56.287 0.032 0.000 0.962 381 K CB -0.784 31.732 32.500 0.027 0.000 0.759 381 K HN 0.276 nan 8.250 nan 0.000 0.469 382 V N -1.224 118.705 119.914 0.025 0.000 2.970 382 V HA -0.073 4.043 4.120 -0.007 0.000 0.260 382 V C 1.063 177.181 176.094 0.040 0.000 1.100 382 V CA 1.234 63.549 62.300 0.025 0.000 1.122 382 V CB -0.610 31.222 31.823 0.016 0.000 0.721 382 V HN 0.234 nan 8.190 nan 0.000 0.483 383 N N -1.092 117.640 118.700 0.053 0.000 2.439 383 N HA 0.197 4.933 4.740 -0.007 0.000 0.176 383 N C -0.222 175.384 175.510 0.161 0.000 1.029 383 N CA 0.724 53.831 53.050 0.095 0.000 0.886 383 N CB 0.430 38.953 38.487 0.061 0.000 1.057 383 N HN 0.727 nan 8.380 nan 0.000 0.437 384 Y N -0.264 119.980 120.300 -0.092 0.000 2.465 384 Y HA 0.335 4.882 4.550 -0.005 0.000 0.323 384 Y C -1.321 174.491 175.900 -0.146 0.000 1.191 384 Y CA -1.066 56.900 58.100 -0.223 0.000 1.082 384 Y CB 0.935 39.124 38.460 -0.451 0.000 1.334 384 Y HN -0.043 nan 8.280 nan 0.000 0.449 385 T N 3.428 117.765 114.554 -0.362 0.000 2.916 385 T HA 0.430 4.776 4.350 -0.007 0.000 0.292 385 T C 0.719 175.261 174.700 -0.263 0.000 1.055 385 T CA -0.853 61.144 62.100 -0.172 0.000 1.009 385 T CB 1.342 70.166 68.868 -0.074 0.000 1.118 385 T HN 0.522 nan 8.240 nan 0.000 0.497 386 I N 0.045 120.563 120.570 -0.086 0.000 2.208 386 I HA -0.122 4.044 4.170 -0.007 0.000 0.245 386 I C 1.862 177.823 176.117 -0.261 0.000 1.097 386 I CA 1.897 63.107 61.300 -0.149 0.000 1.363 386 I CB -1.022 36.897 38.000 -0.135 0.000 1.051 386 I HN 0.747 nan 8.210 nan 0.000 0.413 387 Y N 0.296 120.564 120.300 -0.053 0.000 2.397 387 Y HA -0.050 4.498 4.550 -0.003 0.000 0.292 387 Y C 1.936 177.805 175.900 -0.051 0.000 1.115 387 Y CA 0.721 58.812 58.100 -0.015 0.000 1.208 387 Y CB 0.181 38.643 38.460 0.004 0.000 1.046 387 Y HN 0.151 nan 8.280 nan 0.000 0.552 388 D N -1.449 118.942 120.400 -0.015 0.000 2.441 388 D HA 0.201 4.837 4.640 -0.007 0.000 0.210 388 D C 1.512 177.668 176.300 -0.240 0.000 1.102 388 D CA 0.949 54.909 54.000 -0.066 0.000 0.840 388 D CB 0.385 41.166 40.800 -0.032 0.000 0.990 388 D HN 0.326 nan 8.370 nan 0.000 0.505 389 G N 1.515 109.953 108.800 -0.603 0.000 2.583 389 G HA2 -0.387 3.570 3.960 -0.007 0.000 0.292 389 G HA3 -0.387 3.570 3.960 -0.007 0.000 0.292 389 G C 0.766 175.150 174.900 -0.860 0.000 1.203 389 G CA 0.284 44.643 45.100 -1.235 0.000 0.987 389 G HN 0.219 nan 8.290 nan 0.000 0.554 390 F N 1.901 121.736 119.950 -0.190 0.000 2.502 390 F HA 0.166 4.689 4.527 -0.006 0.000 0.298 390 F C 1.916 177.740 175.800 0.040 0.000 1.111 390 F CA 1.045 59.080 58.000 0.058 0.000 1.445 390 F CB -0.016 39.137 39.000 0.254 0.000 1.081 390 F HN 0.130 nan 8.300 nan 0.000 0.558 391 N N 1.986 120.790 118.700 0.172 0.000 3.298 391 N HA 0.136 4.872 4.740 -0.007 0.000 0.292 391 N C -0.459 175.080 175.510 0.048 0.000 1.271 391 N CA 0.084 53.212 53.050 0.129 0.000 1.184 391 N CB -0.073 38.490 38.487 0.126 0.000 1.452 391 N HN 0.172 nan 8.380 nan 0.000 0.534 392 L N 1.684 122.936 121.223 0.048 0.000 2.534 392 L HA 0.069 4.405 4.340 -0.007 0.000 0.271 392 L C 1.442 178.318 176.870 0.010 0.000 1.178 392 L CA -0.259 54.591 54.840 0.017 0.000 0.907 392 L CB 0.104 42.178 42.059 0.025 0.000 1.164 392 L HN 0.248 nan 8.230 nan 0.000 0.482 393 R N 2.776 123.276 120.500 0.001 0.000 2.734 393 R HA -0.016 4.320 4.340 -0.007 0.000 0.266 393 R C 0.497 176.794 176.300 -0.006 0.000 1.044 393 R CA -0.379 55.717 56.100 -0.007 0.000 1.128 393 R CB 0.089 30.382 30.300 -0.011 0.000 1.010 393 R HN 0.701 nan 8.270 nan 0.000 0.461 394 N N -0.429 118.265 118.700 -0.010 0.000 2.721 394 N HA -0.190 4.546 4.740 -0.007 0.000 0.249 394 N C -1.450 174.060 175.510 -0.001 0.000 1.072 394 N CA 1.624 54.670 53.050 -0.008 0.000 0.710 394 N CB -0.766 37.716 38.487 -0.009 0.000 0.993 394 N HN 0.963 nan 8.380 nan 0.000 0.547 395 T N -3.960 110.595 114.554 0.002 0.000 2.838 395 T HA 0.490 4.836 4.350 -0.007 0.000 0.292 395 T C 1.038 175.743 174.700 0.008 0.000 1.113 395 T CA -0.234 61.871 62.100 0.008 0.000 1.008 395 T CB 0.733 69.611 68.868 0.017 0.000 1.259 395 T HN 0.074 nan 8.240 nan 0.000 0.520 396 N N 0.269 118.976 118.700 0.012 0.000 2.609 396 N HA 0.017 4.753 4.740 -0.007 0.000 0.190 396 N C 1.250 176.774 175.510 0.023 0.000 1.157 396 N CA 0.637 53.695 53.050 0.013 0.000 0.918 396 N CB -0.685 37.809 38.487 0.012 0.000 0.978 396 N HN 0.648 nan 8.380 nan 0.000 0.448 397 L N -1.165 120.078 121.223 0.034 0.000 2.567 397 L HA 0.351 4.687 4.340 -0.007 0.000 0.225 397 L C 2.169 179.064 176.870 0.042 0.000 1.119 397 L CA 0.280 55.155 54.840 0.057 0.000 0.871 397 L CB -0.209 41.902 42.059 0.086 0.000 1.036 397 L HN 0.230 nan 8.230 nan 0.000 0.459 398 A N 0.761 123.587 122.820 0.010 0.000 1.930 398 A HA 0.155 4.472 4.320 -0.007 0.000 0.217 398 A C 1.423 178.963 177.584 -0.073 0.000 1.175 398 A CA 1.163 53.187 52.037 -0.021 0.000 0.627 398 A CB -0.257 18.729 19.000 -0.024 0.000 0.815 398 A HN 0.318 nan 8.150 nan 0.000 0.443 399 A N -1.439 121.342 122.820 -0.065 0.000 2.295 399 A HA 0.523 4.839 4.320 -0.007 0.000 0.318 399 A C 0.499 178.016 177.584 -0.110 0.000 1.134 399 A CA -0.021 51.951 52.037 -0.108 0.000 0.827 399 A CB -0.198 18.766 19.000 -0.060 0.000 1.136 399 A HN 0.638 nan 8.150 nan 0.000 0.493 400 N N -0.553 118.030 118.700 -0.196 0.000 2.708 400 N HA -0.237 4.499 4.740 -0.007 0.000 0.249 400 N C -0.614 174.974 175.510 0.129 0.000 1.097 400 N CA 0.826 53.841 53.050 -0.058 0.000 0.710 400 N CB -1.702 36.830 38.487 0.076 0.000 1.032 400 N HN 0.802 nan 8.380 nan 0.000 0.551 401 F N -2.725 117.281 119.950 0.093 0.000 3.100 401 F HA -0.311 4.212 4.527 -0.006 0.000 0.283 401 F C 1.304 177.238 175.800 0.222 0.000 0.900 401 F CA 0.465 58.542 58.000 0.127 0.000 1.010 401 F CB -1.896 37.117 39.000 0.022 0.000 1.029 401 F HN 0.325 nan 8.300 nan 0.000 0.637 402 N N 0.733 119.581 118.700 0.247 0.000 2.205 402 N HA -0.114 4.622 4.740 -0.007 0.000 0.186 402 N C 2.199 177.817 175.510 0.180 0.000 1.015 402 N CA 1.328 54.492 53.050 0.189 0.000 0.862 402 N CB -0.518 38.029 38.487 0.100 0.000 0.986 402 N HN 0.614 nan 8.380 nan 0.000 0.429 403 G N 0.551 109.480 108.800 0.215 0.000 2.432 403 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.219 403 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.219 403 G C 1.384 176.459 174.900 0.292 0.000 1.135 403 G CA 0.442 45.699 45.100 0.261 0.000 0.767 403 G HN 0.395 nan 8.290 nan 0.000 0.550 404 Q N -0.271 119.706 119.800 0.296 0.000 2.424 404 Q HA 0.060 4.396 4.340 -0.007 0.000 0.204 404 Q C 0.565 176.511 176.000 -0.090 0.000 0.933 404 Q CA -0.402 55.493 55.803 0.154 0.000 0.929 404 Q CB 0.173 29.112 28.738 0.334 0.000 1.037 404 Q HN 0.293 nan 8.270 nan 0.000 0.511 405 N N 1.461 120.143 118.700 -0.028 0.000 2.431 405 N HA -0.038 4.698 4.740 -0.007 0.000 0.265 405 N C 0.732 175.956 175.510 -0.475 0.000 1.184 405 N CA 0.389 53.178 53.050 -0.435 0.000 0.943 405 N CB 1.229 39.538 38.487 -0.297 0.000 1.080 405 N HN 0.135 nan 8.380 nan 0.000 0.477 406 T N 0.316 114.441 114.554 -0.715 0.000 3.035 406 T HA -0.075 4.271 4.350 -0.007 0.000 0.268 406 T C 1.281 175.799 174.700 -0.303 0.000 1.109 406 T CA 0.748 62.433 62.100 -0.692 0.000 1.119 406 T CB 0.178 68.439 68.868 -1.011 0.000 0.900 406 T HN 0.621 nan 8.240 nan 0.000 0.503 407 E N 0.801 120.834 120.200 -0.278 0.000 2.021 407 E HA -0.065 4.281 4.350 -0.007 0.000 0.189 407 E C 2.065 178.601 176.600 -0.106 0.000 0.980 407 E CA 0.692 56.996 56.400 -0.160 0.000 0.803 407 E CB 0.006 29.604 29.700 -0.171 0.000 0.766 407 E HN 0.387 nan 8.360 nan 0.000 0.449 408 I N 1.616 122.115 120.570 -0.118 0.000 2.202 408 I HA -0.201 3.965 4.170 -0.007 0.000 0.242 408 I C 1.705 177.812 176.117 -0.017 0.000 1.091 408 I CA 1.030 62.296 61.300 -0.056 0.000 1.368 408 I CB -1.076 36.898 38.000 -0.042 0.000 1.058 408 I HN 0.106 nan 8.210 nan 0.000 0.410 409 N N 1.949 120.653 118.700 0.006 0.000 2.758 409 N HA -0.028 4.708 4.740 -0.007 0.000 0.293 409 N C 0.898 176.459 175.510 0.085 0.000 1.273 409 N CA -0.092 52.995 53.050 0.062 0.000 1.022 409 N CB -0.687 37.883 38.487 0.139 0.000 1.334 409 N HN 0.349 nan 8.380 nan 0.000 0.519 410 N N -0.217 118.502 118.700 0.032 0.000 2.364 410 N HA -0.148 4.588 4.740 -0.007 0.000 0.183 410 N C 1.274 176.784 175.510 0.001 0.000 1.022 410 N CA 1.024 54.095 53.050 0.036 0.000 0.883 410 N CB -0.140 38.352 38.487 0.009 0.000 0.965 410 N HN 0.191 nan 8.380 nan 0.000 0.438 411 M N 0.165 119.748 119.600 -0.028 0.000 2.346 411 M HA -0.040 4.436 4.480 -0.007 0.000 0.263 411 M C 0.726 176.947 176.300 -0.132 0.000 1.064 411 M CA 1.030 56.296 55.300 -0.056 0.000 1.083 411 M CB -0.732 31.843 32.600 -0.041 0.000 1.399 411 M HN 0.374 nan 8.290 nan 0.000 0.435 412 N N -0.948 117.594 118.700 -0.263 0.000 2.205 412 N HA 0.122 4.858 4.740 -0.007 0.000 0.201 412 N C -0.882 174.058 175.510 -0.949 0.000 1.128 412 N CA 0.216 52.914 53.050 -0.586 0.000 0.867 412 N CB 0.811 38.839 38.487 -0.764 0.000 0.996 412 N HN 0.142 nan 8.380 nan 0.000 0.503 413 F N 0.472 120.309 119.950 -0.189 0.000 2.716 413 F HA 0.264 4.786 4.527 -0.007 0.000 0.354 413 F C -0.096 175.715 175.800 0.018 0.000 1.168 413 F CA -0.699 57.176 58.000 -0.209 0.000 1.045 413 F CB 1.351 39.983 39.000 -0.614 0.000 1.311 413 F HN -0.380 nan 8.300 nan 0.000 0.477 414 T N 3.152 117.828 114.554 0.204 0.000 2.727 414 T HA 0.167 4.514 4.350 -0.007 0.000 0.298 414 T C 0.066 174.896 174.700 0.217 0.000 0.942 414 T CA -0.597 61.602 62.100 0.166 0.000 0.997 414 T CB 0.421 69.314 68.868 0.040 0.000 0.917 414 T HN 0.387 nan 8.240 nan 0.000 0.487 415 K N 4.414 124.930 120.400 0.194 0.000 2.368 415 K HA 0.331 4.647 4.320 -0.007 0.000 0.282 415 K C -0.290 176.215 176.600 -0.159 0.000 1.035 415 K CA -0.245 55.966 56.287 -0.126 0.000 0.973 415 K CB 0.337 32.759 32.500 -0.130 0.000 0.957 415 K HN 0.508 nan 8.250 nan 0.000 0.474 416 L N 0.000 121.058 121.223 -0.275 0.000 2.949 416 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 416 L CA 0.000 54.709 54.840 -0.219 0.000 0.813 416 L CB 0.000 41.811 42.059 -0.413 0.000 0.961 416 L HN 0.000 nan 8.230 nan 0.000 0.502