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 2gnq_1_A DATA FIRST_RESID 11 DATA SEQUENCE EAARAQPTXX XXXXXXKPTP VKPNYALKFT LAGHTKAVSS VKFSPNGEWL DATA SEQUENCE ASSSADKLIK IWGAYDGKFE KTISGHKLGI SDVAWSSDSN LLVSASDDKT DATA SEQUENCE LKIWDVSSGK CLKTLKGHSN YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT DATA SEQUENCE GKCLKTLPAH SDPVSAVHFN RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DATA SEQUENCE DDDNPPVSFV KFSPNGKYIL AATLDNTLKL WDYSKGKCLK TYTGHKNEKY DATA SEQUENCE CIFANFSVTG GKWIVSGSED NLVYIWNLQT KEIVQKLQGH TDVVISTACH DATA SEQUENCE PTENIIASAA LENDKTIKLW KSDC 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.596 176.600 -0.007 0.000 1.382 11 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 11 E CB 0.000 29.695 29.700 -0.007 0.000 0.812 12 A N 0.879 123.695 122.820 -0.006 0.000 2.398 12 A HA 0.788 5.106 4.320 -0.003 0.000 0.301 12 A C 0.929 178.509 177.584 -0.006 0.000 1.041 12 A CA 0.105 52.139 52.037 -0.006 0.000 0.711 12 A CB 1.454 20.451 19.000 -0.005 0.000 1.240 12 A HN 0.044 nan 8.150 nan 0.000 0.420 13 A N 1.845 124.661 122.820 -0.006 0.000 1.903 13 A HA -0.222 4.097 4.320 -0.003 0.000 0.219 13 A C 2.049 179.630 177.584 -0.004 0.000 1.191 13 A CA 2.183 54.217 52.037 -0.005 0.000 0.638 13 A CB -0.479 18.518 19.000 -0.005 0.000 0.823 13 A HN 0.905 nan 8.150 nan 0.000 0.451 14 R N -0.631 119.867 120.500 -0.004 0.000 2.152 14 R HA -0.043 4.296 4.340 -0.003 0.000 0.232 14 R C 1.857 178.155 176.300 -0.003 0.000 1.117 14 R CA 1.126 57.224 56.100 -0.003 0.000 0.981 14 R CB -0.278 30.020 30.300 -0.003 0.000 0.870 14 R HN 0.474 nan 8.270 nan 0.000 0.451 15 A N 0.128 122.946 122.820 -0.004 0.000 2.251 15 A HA 0.085 4.404 4.320 -0.003 0.000 0.209 15 A C -0.031 177.550 177.584 -0.004 0.000 1.187 15 A CA 0.065 52.100 52.037 -0.004 0.000 0.823 15 A CB 0.270 19.268 19.000 -0.004 0.000 0.846 15 A HN 0.170 nan 8.150 nan 0.000 0.486 16 Q N 1.307 121.105 119.800 -0.004 0.000 2.271 16 Q HA 0.409 4.747 4.340 -0.003 0.000 0.258 16 Q C -2.569 173.429 176.000 -0.004 0.000 0.936 16 Q CA -2.021 53.780 55.803 -0.004 0.000 0.909 16 Q CB 1.354 30.089 28.738 -0.005 0.000 1.253 16 Q HN 0.304 nan 8.270 nan 0.000 0.440 17 P HA 0.078 nan 4.420 nan 0.000 0.274 17 P C 0.053 177.351 177.300 -0.002 0.000 1.231 17 P CA -0.241 62.858 63.100 -0.003 0.000 0.790 17 P CB 0.564 32.263 31.700 -0.003 0.000 0.951 28 P HA 0.044 nan 4.420 nan 0.000 0.267 28 P C -0.797 176.520 177.300 0.028 0.000 1.200 28 P CA -0.200 62.914 63.100 0.024 0.000 0.772 28 P CB 0.681 32.396 31.700 0.025 0.000 0.855 29 T N 1.843 116.416 114.554 0.031 0.000 2.779 29 T HA 0.447 4.795 4.350 -0.003 0.000 0.280 29 T C -2.377 172.354 174.700 0.051 0.000 0.987 29 T CA -1.915 60.206 62.100 0.036 0.000 0.966 29 T CB -0.079 68.807 68.868 0.030 0.000 0.933 29 T HN 0.182 nan 8.240 nan 0.000 0.442 30 P HA 0.120 nan 4.420 nan 0.000 0.263 30 P C -0.765 176.599 177.300 0.106 0.000 1.175 30 P CA -0.337 62.816 63.100 0.087 0.000 0.761 30 P CB 0.374 32.127 31.700 0.087 0.000 0.794 31 V N 3.866 123.873 119.914 0.156 0.000 2.607 31 V HA 0.288 4.407 4.120 -0.003 0.000 0.289 31 V C -0.078 176.189 176.094 0.289 0.000 1.053 31 V CA -0.191 62.232 62.300 0.205 0.000 0.996 31 V CB 0.644 32.603 31.823 0.226 0.000 0.995 31 V HN 0.457 nan 8.190 nan 0.000 0.476 32 K N 7.165 127.667 120.400 0.171 0.000 2.371 32 K HA 0.584 4.902 4.320 -0.003 0.000 0.251 32 K C -2.691 173.899 176.600 -0.017 0.000 0.934 32 K CA -1.685 54.613 56.287 0.017 0.000 0.798 32 K CB 2.286 34.750 32.500 -0.060 0.000 1.204 32 K HN 0.487 nan 8.250 nan 0.000 0.427 33 P HA 0.130 nan 4.420 nan 0.000 0.276 33 P C -0.832 176.384 177.300 -0.141 0.000 1.261 33 P CA -0.415 62.608 63.100 -0.128 0.000 0.800 33 P CB 0.478 32.047 31.700 -0.219 0.000 1.066 34 N N -0.563 118.035 118.700 -0.170 0.000 2.610 34 N HA 0.055 4.794 4.740 -0.003 0.000 0.307 34 N C -0.917 174.520 175.510 -0.122 0.000 1.813 34 N CA -0.600 52.379 53.050 -0.119 0.000 0.901 34 N CB -1.006 37.428 38.487 -0.087 0.000 1.354 34 N HN 0.187 nan 8.380 nan 0.000 0.491 35 Y N 1.547 121.811 120.300 -0.060 0.000 2.881 35 Y HA 0.196 4.745 4.550 -0.001 0.000 0.335 35 Y C 1.058 177.014 175.900 0.093 0.000 1.263 35 Y CA 0.511 58.620 58.100 0.015 0.000 1.572 35 Y CB 0.363 38.779 38.460 -0.073 0.000 1.237 35 Y HN 0.422 nan 8.280 nan 0.000 0.568 36 A N 4.206 127.203 122.820 0.294 0.000 2.386 36 A HA 0.590 4.908 4.320 -0.003 0.000 0.311 36 A C -1.393 176.348 177.584 0.262 0.000 1.068 36 A CA -0.957 51.229 52.037 0.248 0.000 0.743 36 A CB 1.087 20.128 19.000 0.070 0.000 1.258 36 A HN 0.663 nan 8.150 nan 0.000 0.429 37 L N 1.712 123.006 121.223 0.118 0.000 2.462 37 L HA 0.267 4.606 4.340 -0.003 0.000 0.272 37 L C 0.807 177.473 176.870 -0.340 0.000 1.166 37 L CA 0.786 55.401 54.840 -0.375 0.000 0.880 37 L CB 0.213 41.908 42.059 -0.607 0.000 1.142 37 L HN 0.744 nan 8.230 nan 0.000 0.473 38 K N 4.483 124.632 120.400 -0.419 0.000 2.344 38 K HA 0.297 4.615 4.320 -0.003 0.000 0.200 38 K C -0.480 175.475 176.600 -1.076 0.000 1.132 38 K CA 0.736 56.637 56.287 -0.643 0.000 0.935 38 K CB 0.370 32.593 32.500 -0.462 0.000 1.089 38 K HN 0.438 nan 8.250 nan 0.000 0.496 39 F N 0.177 119.996 119.950 -0.220 0.000 2.601 39 F HA 0.318 4.844 4.527 -0.002 0.000 0.309 39 F C -0.361 175.270 175.800 -0.282 0.000 1.089 39 F CA -0.828 57.059 58.000 -0.190 0.000 0.940 39 F CB 2.104 41.041 39.000 -0.105 0.000 1.273 39 F HN -0.386 nan 8.300 nan 0.000 0.450 40 T N 3.609 118.139 114.554 -0.041 0.000 2.792 40 T HA 0.616 4.965 4.350 -0.003 0.000 0.280 40 T C -1.036 173.599 174.700 -0.109 0.000 0.990 40 T CA -0.467 61.548 62.100 -0.141 0.000 0.960 40 T CB 0.988 69.759 68.868 -0.162 0.000 0.939 40 T HN 0.172 nan 8.240 nan 0.000 0.439 41 L N 3.476 124.552 121.223 -0.245 0.000 2.277 41 L HA 0.709 5.047 4.340 -0.003 0.000 0.284 41 L C 0.318 176.984 176.870 -0.340 0.000 1.028 41 L CA -0.451 54.118 54.840 -0.451 0.000 0.835 41 L CB 0.513 41.901 42.059 -1.119 0.000 1.215 41 L HN 0.798 nan 8.230 nan 0.000 0.425 42 A N 1.507 124.297 122.820 -0.051 0.000 2.337 42 A HA 0.914 5.233 4.320 -0.003 0.000 0.331 42 A C 0.757 178.465 177.584 0.207 0.000 1.137 42 A CA 0.374 52.447 52.037 0.059 0.000 0.807 42 A CB 1.542 20.561 19.000 0.033 0.000 1.250 42 A HN 0.843 nan 8.150 nan 0.000 0.468 43 G N -0.368 108.527 108.800 0.158 0.000 3.617 43 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.217 43 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.217 43 G C 0.136 175.040 174.900 0.006 0.000 0.967 43 G CA -0.337 44.793 45.100 0.050 0.000 0.878 43 G HN 0.770 nan 8.290 nan 0.000 0.439 44 H N 1.589 120.752 119.070 0.156 0.000 2.790 44 H HA 0.339 4.894 4.556 -0.003 0.000 0.358 44 H C 1.577 176.930 175.328 0.042 0.000 1.103 44 H CA 1.392 57.495 56.048 0.092 0.000 1.426 44 H CB 1.624 31.449 29.762 0.106 0.000 1.424 44 H HN 0.313 nan 8.280 nan 0.000 0.599 45 T N -0.355 114.294 114.554 0.159 0.000 3.054 45 T HA 0.251 4.600 4.350 -0.003 0.000 0.255 45 T C 0.554 175.289 174.700 0.058 0.000 1.035 45 T CA -0.102 62.044 62.100 0.077 0.000 0.941 45 T CB 0.806 69.700 68.868 0.043 0.000 1.026 45 T HN 0.368 nan 8.240 nan 0.000 0.533 46 K N 0.294 120.732 120.400 0.062 0.000 2.399 46 K HA 0.745 5.063 4.320 -0.003 0.000 0.260 46 K C -0.674 175.922 176.600 -0.007 0.000 1.049 46 K CA -1.146 55.152 56.287 0.018 0.000 0.890 46 K CB 1.689 34.188 32.500 -0.002 0.000 1.430 46 K HN 0.102 nan 8.250 nan 0.000 0.459 47 A N 1.083 123.883 122.820 -0.034 0.000 2.603 47 A HA 0.091 4.410 4.320 -0.003 0.000 0.235 47 A C 0.129 177.639 177.584 -0.122 0.000 1.035 47 A CA 0.058 52.056 52.037 -0.066 0.000 0.755 47 A CB -0.308 18.653 19.000 -0.065 0.000 0.954 47 A HN 0.333 nan 8.150 nan 0.000 0.511 48 V N 3.364 123.196 119.914 -0.137 0.000 2.583 48 V HA 0.269 4.387 4.120 -0.003 0.000 0.287 48 V C 1.387 177.388 176.094 -0.154 0.000 1.051 48 V CA 0.672 62.848 62.300 -0.208 0.000 1.010 48 V CB 1.302 33.036 31.823 -0.148 0.000 0.988 48 V HN 1.203 nan 8.190 nan 0.000 0.478 49 S N 1.748 117.356 115.700 -0.153 0.000 2.527 49 S HA 0.221 4.689 4.470 -0.003 0.000 0.227 49 S C 0.669 175.269 174.600 -0.000 0.000 1.059 49 S CA 0.290 58.445 58.200 -0.075 0.000 0.919 49 S CB 0.496 63.637 63.200 -0.097 0.000 0.805 49 S HN 0.713 nan 8.310 nan 0.000 0.500 50 S N 0.404 116.044 115.700 -0.100 0.000 2.535 50 S HA 0.602 5.070 4.470 -0.003 0.000 0.272 50 S C -1.446 173.013 174.600 -0.234 0.000 1.149 50 S CA -0.369 57.685 58.200 -0.243 0.000 0.888 50 S CB 1.585 64.665 63.200 -0.201 0.000 1.110 50 S HN 0.985 nan 8.310 nan 0.000 0.463 51 V N 1.827 121.552 119.914 -0.314 0.000 2.656 51 V HA 0.885 5.004 4.120 -0.003 0.000 0.307 51 V C -1.347 174.619 176.094 -0.215 0.000 1.051 51 V CA -0.786 61.392 62.300 -0.203 0.000 0.893 51 V CB 1.939 33.642 31.823 -0.200 0.000 0.999 51 V HN 0.750 nan 8.190 nan 0.000 0.426 52 K N 3.362 123.727 120.400 -0.058 0.000 2.501 52 K HA 0.575 4.893 4.320 -0.003 0.000 0.252 52 K C -1.493 175.240 176.600 0.221 0.000 0.934 52 K CA -0.291 56.063 56.287 0.112 0.000 0.797 52 K CB 2.477 35.167 32.500 0.316 0.000 1.270 52 K HN 0.691 nan 8.250 nan 0.000 0.431 53 F N 1.423 121.482 119.950 0.183 0.000 2.399 53 F HA 0.112 4.637 4.527 -0.002 0.000 0.342 53 F C 1.495 177.027 175.800 -0.446 0.000 1.106 53 F CA -0.004 57.976 58.000 -0.033 0.000 1.196 53 F CB 0.863 39.779 39.000 -0.140 0.000 1.163 53 F HN 0.417 nan 8.300 nan 0.000 0.547 54 S N 2.990 118.220 115.700 -0.783 0.000 2.560 54 S HA 0.114 4.582 4.470 -0.003 0.000 0.284 54 S C -1.977 172.271 174.600 -0.588 0.000 1.327 54 S CA -1.008 56.300 58.200 -1.487 0.000 1.055 54 S CB 0.928 63.193 63.200 -1.558 0.000 0.868 54 S HN 0.405 nan 8.310 nan 0.000 0.506 55 P HA -0.156 nan 4.420 nan 0.000 0.217 55 P C 1.043 178.229 177.300 -0.190 0.000 1.148 55 P CA 1.412 64.402 63.100 -0.184 0.000 0.828 55 P CB -0.201 31.450 31.700 -0.082 0.000 0.783 56 N N -1.225 117.352 118.700 -0.207 0.000 2.521 56 N HA 0.023 4.761 4.740 -0.003 0.000 0.188 56 N C 1.289 176.702 175.510 -0.161 0.000 1.146 56 N CA 1.054 54.019 53.050 -0.141 0.000 0.893 56 N CB -1.180 37.256 38.487 -0.085 0.000 0.975 56 N HN 0.185 nan 8.380 nan 0.000 0.451 57 G N -0.193 108.435 108.800 -0.287 0.000 2.179 57 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.260 57 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.260 57 G C 0.866 175.631 174.900 -0.226 0.000 0.977 57 G CA 0.471 45.366 45.100 -0.342 0.000 0.641 57 G HN 0.397 nan 8.290 nan 0.000 0.533 58 E N -0.990 119.000 120.200 -0.350 0.000 2.170 58 E HA 0.094 4.442 4.350 -0.003 0.000 0.191 58 E C 0.762 176.856 176.600 -0.843 0.000 0.981 58 E CA 0.790 56.786 56.400 -0.673 0.000 0.830 58 E CB 0.150 29.251 29.700 -0.999 0.000 0.775 58 E HN 0.742 nan 8.360 nan 0.000 0.470 59 W N -0.112 121.136 121.300 -0.086 0.000 2.962 59 W HA 0.509 5.168 4.660 -0.002 0.000 0.341 59 W C -0.776 175.825 176.519 0.138 0.000 1.155 59 W CA -0.997 56.369 57.345 0.034 0.000 1.165 59 W CB 0.896 30.405 29.460 0.080 0.000 1.435 59 W HN -0.220 nan 8.180 nan 0.000 0.546 60 L N 2.331 123.874 121.223 0.534 0.000 2.362 60 L HA 0.874 5.213 4.340 -0.003 0.000 0.275 60 L C -0.498 176.718 176.870 0.576 0.000 0.998 60 L CA -0.660 54.393 54.840 0.355 0.000 0.820 60 L CB 1.364 43.459 42.059 0.059 0.000 1.270 60 L HN 0.518 nan 8.230 nan 0.000 0.415 61 A N 2.918 126.062 122.820 0.540 0.000 2.317 61 A HA 0.833 5.152 4.320 -0.003 0.000 0.327 61 A C -0.659 177.045 177.584 0.201 0.000 1.178 61 A CA -0.163 52.043 52.037 0.281 0.000 0.817 61 A CB 1.045 19.979 19.000 -0.110 0.000 1.189 61 A HN 0.794 nan 8.150 nan 0.000 0.489 62 S N 1.148 117.004 115.700 0.260 0.000 2.526 62 S HA 0.802 5.270 4.470 -0.003 0.000 0.293 62 S C -0.224 174.447 174.600 0.119 0.000 1.092 62 S CA -0.096 58.240 58.200 0.227 0.000 0.980 62 S CB 1.479 64.981 63.200 0.503 0.000 1.048 62 S HN 1.534 nan 8.310 nan 0.000 0.483 63 S N 1.176 116.847 115.700 -0.049 0.000 2.621 63 S HA 0.886 5.354 4.470 -0.003 0.000 0.302 63 S C -0.374 174.049 174.600 -0.294 0.000 1.093 63 S CA -0.715 57.410 58.200 -0.125 0.000 1.017 63 S CB 1.547 64.689 63.200 -0.098 0.000 1.077 63 S HN 1.203 nan 8.310 nan 0.000 0.517 64 S N -0.498 115.029 115.700 -0.289 0.000 2.550 64 S HA 0.620 5.088 4.470 -0.003 0.000 0.270 64 S C 0.767 175.267 174.600 -0.167 0.000 1.145 64 S CA -0.191 57.808 58.200 -0.336 0.000 0.852 64 S CB 1.043 63.854 63.200 -0.647 0.000 1.119 64 S HN 1.470 nan 8.310 nan 0.000 0.465 65 A N 1.886 124.623 122.820 -0.138 0.000 2.139 65 A HA -0.111 4.208 4.320 -0.003 0.000 0.221 65 A C 1.356 178.908 177.584 -0.053 0.000 1.159 65 A CA 2.246 54.227 52.037 -0.093 0.000 0.662 65 A CB -0.941 18.013 19.000 -0.076 0.000 0.796 65 A HN 0.939 nan 8.150 nan 0.000 0.463 66 D N -1.441 118.944 120.400 -0.026 0.000 2.352 66 D HA -0.030 4.608 4.640 -0.003 0.000 0.232 66 D C 0.609 176.929 176.300 0.032 0.000 1.055 66 D CA 0.593 54.608 54.000 0.025 0.000 0.891 66 D CB -0.465 40.385 40.800 0.083 0.000 0.897 66 D HN 0.545 nan 8.370 nan 0.000 0.529 67 K N -1.517 118.890 120.400 0.012 0.000 3.512 67 K HA -0.154 4.164 4.320 -0.003 0.000 0.309 67 K C -0.332 176.303 176.600 0.058 0.000 1.350 67 K CA 0.605 56.916 56.287 0.040 0.000 0.960 67 K CB -1.938 30.597 32.500 0.059 0.000 1.290 67 K HN 0.302 nan 8.250 nan 0.000 0.454 68 L N 1.028 122.285 121.223 0.057 0.000 2.330 68 L HA 0.620 4.959 4.340 -0.003 0.000 0.271 68 L C 0.278 177.183 176.870 0.059 0.000 1.013 68 L CA -1.232 53.636 54.840 0.045 0.000 0.816 68 L CB 1.459 43.571 42.059 0.089 0.000 1.287 68 L HN -0.025 nan 8.230 nan 0.000 0.435 69 I N 1.530 122.041 120.570 -0.098 0.000 2.441 69 I HA 0.377 4.546 4.170 -0.003 0.000 0.295 69 I C -0.363 175.675 176.117 -0.132 0.000 0.994 69 I CA -0.497 60.730 61.300 -0.122 0.000 1.144 69 I CB 1.779 39.535 38.000 -0.406 0.000 1.314 69 I HN 0.501 nan 8.210 nan 0.000 0.445 70 K N 5.919 126.299 120.400 -0.034 0.000 2.318 70 K HA 0.650 4.968 4.320 -0.003 0.000 0.249 70 K C -1.272 175.078 176.600 -0.418 0.000 0.942 70 K CA -0.813 55.281 56.287 -0.321 0.000 0.808 70 K CB 2.464 34.677 32.500 -0.479 0.000 1.189 70 K HN 0.311 nan 8.250 nan 0.000 0.428 71 I N 1.924 122.073 120.570 -0.700 0.000 2.441 71 I HA 0.420 4.589 4.170 -0.003 0.000 0.295 71 I C -0.998 174.750 176.117 -0.615 0.000 0.994 71 I CA -0.816 60.206 61.300 -0.463 0.000 1.144 71 I CB 0.881 38.597 38.000 -0.473 0.000 1.314 71 I HN 0.595 nan 8.210 nan 0.000 0.445 72 W N 2.819 124.167 121.300 0.080 0.000 2.950 72 W HA 0.655 5.314 4.660 -0.002 0.000 0.340 72 W C 0.436 177.159 176.519 0.340 0.000 1.139 72 W CA -1.063 56.363 57.345 0.134 0.000 1.188 72 W CB 1.175 30.696 29.460 0.101 0.000 1.426 72 W HN 0.656 nan 8.180 nan 0.000 0.531 73 G N 0.632 109.726 108.800 0.491 0.000 2.365 73 G HA2 0.385 4.344 3.960 -0.003 0.000 0.249 73 G HA3 0.385 4.344 3.960 -0.003 0.000 0.249 73 G C 0.749 175.721 174.900 0.120 0.000 1.288 73 G CA 0.147 45.403 45.100 0.259 0.000 0.887 73 G HN 0.818 nan 8.290 nan 0.000 0.524 74 A N 2.517 125.313 122.820 -0.040 0.000 2.015 74 A HA 0.034 4.352 4.320 -0.003 0.000 0.219 74 A C 1.638 179.094 177.584 -0.214 0.000 1.163 74 A CA 1.113 53.118 52.037 -0.053 0.000 0.646 74 A CB -0.196 18.714 19.000 -0.150 0.000 0.806 74 A HN 0.741 nan 8.150 nan 0.000 0.448 75 Y N -0.321 119.991 120.300 0.019 0.000 2.507 75 Y HA 0.101 4.650 4.550 -0.002 0.000 0.263 75 Y C 1.390 177.264 175.900 -0.042 0.000 1.093 75 Y CA 0.459 58.554 58.100 -0.008 0.000 1.285 75 Y CB 0.282 38.706 38.460 -0.061 0.000 1.115 75 Y HN 0.524 nan 8.280 nan 0.000 0.533 76 D N -2.432 117.906 120.400 -0.102 0.000 2.500 76 D HA 0.188 4.826 4.640 -0.003 0.000 0.217 76 D C 1.750 177.410 176.300 -1.066 0.000 1.159 76 D CA 0.507 54.172 54.000 -0.558 0.000 0.828 76 D CB -0.092 40.571 40.800 -0.228 0.000 1.039 76 D HN 0.163 nan 8.370 nan 0.000 0.512 77 G N 1.401 109.896 108.800 -0.508 0.000 2.212 77 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.267 77 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.267 77 G C 0.223 175.133 174.900 0.017 0.000 1.002 77 G CA 0.589 45.543 45.100 -0.243 0.000 0.729 77 G HN 0.642 nan 8.290 nan 0.000 0.517 78 K N 0.017 120.434 120.400 0.028 0.000 2.416 78 K HA 0.361 4.680 4.320 -0.003 0.000 0.283 78 K C 0.477 177.261 176.600 0.307 0.000 1.037 78 K CA -0.900 55.479 56.287 0.153 0.000 0.995 78 K CB 0.041 32.594 32.500 0.089 0.000 0.938 78 K HN 0.159 nan 8.250 nan 0.000 0.475 79 F N 3.959 124.030 119.950 0.201 0.000 2.578 79 F HA -0.033 4.492 4.527 -0.003 0.000 0.376 79 F C 0.955 176.688 175.800 -0.112 0.000 1.085 79 F CA 0.421 58.391 58.000 -0.050 0.000 1.260 79 F CB 0.988 39.885 39.000 -0.171 0.000 1.095 79 F HN 0.795 nan 8.300 nan 0.000 0.573 80 E N 4.092 123.595 120.200 -1.161 0.000 2.207 80 E HA 0.183 4.532 4.350 -0.003 0.000 0.197 80 E C -0.754 175.109 176.600 -1.228 0.000 0.914 80 E CA 0.683 56.553 56.400 -0.883 0.000 0.914 80 E CB 0.246 29.609 29.700 -0.563 0.000 0.893 80 E HN 0.663 nan 8.360 nan 0.000 0.479 81 K N -1.830 117.609 120.400 -1.602 0.000 2.642 81 K HA 0.436 4.755 4.320 -0.003 0.000 0.290 81 K C -1.454 174.762 176.600 -0.640 0.000 1.006 81 K CA -0.827 54.904 56.287 -0.927 0.000 0.869 81 K CB 1.329 33.513 32.500 -0.527 0.000 1.499 81 K HN -0.127 nan 8.250 nan 0.000 0.403 82 T N 1.809 116.237 114.554 -0.211 0.000 2.823 82 T HA 0.526 4.875 4.350 -0.003 0.000 0.279 82 T C -0.364 174.196 174.700 -0.234 0.000 0.998 82 T CA -0.650 61.352 62.100 -0.164 0.000 0.994 82 T CB 0.536 69.382 68.868 -0.037 0.000 0.960 82 T HN 0.412 nan 8.240 nan 0.000 0.448 83 I N 2.486 122.859 120.570 -0.328 0.000 2.406 83 I HA 0.454 4.622 4.170 -0.003 0.000 0.290 83 I C -0.017 175.813 176.117 -0.477 0.000 0.999 83 I CA -0.442 60.577 61.300 -0.469 0.000 1.124 83 I CB 1.713 39.265 38.000 -0.747 0.000 1.289 83 I HN 0.554 nan 8.210 nan 0.000 0.441 84 S N 3.062 118.575 115.700 -0.312 0.000 2.570 84 S HA 0.859 5.327 4.470 -0.003 0.000 0.286 84 S C 0.455 175.130 174.600 0.125 0.000 1.099 84 S CA -0.168 57.967 58.200 -0.108 0.000 0.913 84 S CB 2.134 65.314 63.200 -0.033 0.000 1.085 84 S HN 0.986 nan 8.310 nan 0.000 0.480 85 G N 0.449 109.375 108.800 0.210 0.000 3.617 85 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.217 85 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.217 85 G C -0.356 174.636 174.900 0.153 0.000 0.967 85 G CA -0.535 44.710 45.100 0.242 0.000 0.878 85 G HN 0.641 nan 8.290 nan 0.000 0.439 86 H N 1.442 120.663 119.070 0.251 0.000 2.897 86 H HA 0.247 4.801 4.556 -0.003 0.000 0.347 86 H C 1.014 176.390 175.328 0.080 0.000 1.068 86 H CA 0.730 56.867 56.048 0.147 0.000 1.426 86 H CB 1.343 31.193 29.762 0.146 0.000 1.410 86 H HN 0.275 nan 8.280 nan 0.000 0.597 87 K N 2.360 122.884 120.400 0.206 0.000 2.361 87 K HA 0.187 4.506 4.320 -0.003 0.000 0.196 87 K C 0.329 176.978 176.600 0.081 0.000 1.039 87 K CA 0.500 56.855 56.287 0.114 0.000 1.001 87 K CB 0.667 33.219 32.500 0.087 0.000 0.795 87 K HN 0.323 nan 8.250 nan 0.000 0.495 88 L N -1.239 120.029 121.223 0.075 0.000 2.250 88 L HA 0.410 4.748 4.340 -0.003 0.000 0.252 88 L C 0.528 177.376 176.870 -0.037 0.000 1.054 88 L CA -1.351 53.493 54.840 0.007 0.000 0.856 88 L CB 1.201 43.252 42.059 -0.014 0.000 1.443 88 L HN -0.050 nan 8.230 nan 0.000 0.427 89 G N 0.159 108.906 108.800 -0.089 0.000 2.664 89 G HA2 0.428 4.387 3.960 -0.003 0.000 0.242 89 G HA3 0.428 4.387 3.960 -0.003 0.000 0.242 89 G C -0.640 174.153 174.900 -0.178 0.000 1.225 89 G CA -0.244 44.786 45.100 -0.117 0.000 0.849 89 G HN 0.364 nan 8.290 nan 0.000 0.581 90 I N -0.162 120.305 120.570 -0.172 0.000 2.465 90 I HA 0.191 4.360 4.170 -0.003 0.000 0.291 90 I C 0.683 176.691 176.117 -0.182 0.000 1.014 90 I CA -0.470 60.708 61.300 -0.205 0.000 1.093 90 I CB 2.353 40.263 38.000 -0.150 0.000 1.267 90 I HN 0.442 nan 8.210 nan 0.000 0.431 91 S N 2.249 117.829 115.700 -0.200 0.000 2.503 91 S HA 0.132 4.600 4.470 -0.003 0.000 0.215 91 S C -0.060 174.457 174.600 -0.139 0.000 1.003 91 S CA 0.225 58.277 58.200 -0.246 0.000 0.910 91 S CB -0.014 62.915 63.200 -0.451 0.000 0.790 91 S HN 0.710 nan 8.310 nan 0.000 0.514 92 D N -0.636 119.729 120.400 -0.058 0.000 2.648 92 D HA 0.503 5.142 4.640 -0.003 0.000 0.244 92 D C -1.724 174.600 176.300 0.040 0.000 1.244 92 D CA -0.263 53.773 54.000 0.061 0.000 0.772 92 D CB 2.159 43.052 40.800 0.154 0.000 1.379 92 D HN -0.063 nan 8.370 nan 0.000 0.428 93 V N 0.492 120.432 119.914 0.043 0.000 3.049 93 V HA 0.977 5.095 4.120 -0.003 0.000 0.309 93 V C -1.581 174.552 176.094 0.064 0.000 1.148 93 V CA -0.075 62.238 62.300 0.022 0.000 0.990 93 V CB 1.746 33.525 31.823 -0.073 0.000 1.039 93 V HN 0.884 nan 8.190 nan 0.000 0.430 94 A N 4.058 126.935 122.820 0.095 0.000 2.594 94 A HA 0.840 5.158 4.320 -0.003 0.000 0.295 94 A C -2.004 175.744 177.584 0.274 0.000 1.071 94 A CA -0.605 51.578 52.037 0.244 0.000 0.685 94 A CB 1.277 20.500 19.000 0.371 0.000 1.285 94 A HN 0.868 nan 8.150 nan 0.000 0.405 95 W N 1.329 122.818 121.300 0.316 0.000 2.449 95 W HA 0.543 5.202 4.660 -0.002 0.000 0.331 95 W C 1.016 177.492 176.519 -0.072 0.000 1.119 95 W CA 0.246 57.689 57.345 0.163 0.000 1.240 95 W CB 1.693 31.215 29.460 0.105 0.000 1.251 95 W HN 0.855 nan 8.180 nan 0.000 0.576 96 S N 0.268 115.745 115.700 -0.372 0.000 2.593 96 S HA 0.109 4.578 4.470 -0.003 0.000 0.269 96 S C 0.937 175.426 174.600 -0.185 0.000 1.334 96 S CA -0.357 57.330 58.200 -0.855 0.000 1.015 96 S CB 1.295 63.909 63.200 -0.977 0.000 0.912 96 S HN 0.456 nan 8.310 nan 0.000 0.541 97 S N 1.231 116.842 115.700 -0.148 0.000 2.400 97 S HA -0.128 4.340 4.470 -0.003 0.000 0.232 97 S C 1.342 175.925 174.600 -0.028 0.000 1.025 97 S CA 1.490 59.668 58.200 -0.037 0.000 0.993 97 S CB -0.617 62.567 63.200 -0.027 0.000 0.808 97 S HN 0.967 nan 8.310 nan 0.000 0.478 98 D N 0.262 120.638 120.400 -0.040 0.000 2.328 98 D HA 0.137 4.775 4.640 -0.003 0.000 0.226 98 D C 0.406 176.725 176.300 0.030 0.000 1.066 98 D CA 0.414 54.409 54.000 -0.008 0.000 0.861 98 D CB -0.458 40.338 40.800 -0.008 0.000 0.912 98 D HN 0.109 nan 8.370 nan 0.000 0.521 99 S N -0.810 114.926 115.700 0.061 0.000 3.270 99 S HA -0.216 4.253 4.470 -0.003 0.000 0.293 99 S C 0.925 175.712 174.600 0.313 0.000 1.278 99 S CA 0.895 59.192 58.200 0.163 0.000 1.038 99 S CB -1.644 61.549 63.200 -0.012 0.000 1.218 99 S HN 0.461 nan 8.310 nan 0.000 0.659 100 N N 0.130 118.939 118.700 0.182 0.000 2.388 100 N HA 0.303 5.041 4.740 -0.003 0.000 0.176 100 N C 0.368 175.953 175.510 0.124 0.000 1.062 100 N CA 0.603 53.739 53.050 0.144 0.000 0.895 100 N CB 0.201 38.731 38.487 0.071 0.000 1.018 100 N HN 0.494 nan 8.380 nan 0.000 0.456 101 L N 0.666 121.941 121.223 0.086 0.000 2.323 101 L HA 0.558 4.896 4.340 -0.003 0.000 0.265 101 L C -0.608 176.301 176.870 0.065 0.000 1.012 101 L CA -0.723 54.158 54.840 0.069 0.000 0.820 101 L CB 2.327 44.414 42.059 0.047 0.000 1.334 101 L HN -0.238 nan 8.230 nan 0.000 0.427 102 L N 1.466 122.772 121.223 0.139 0.000 2.354 102 L HA 0.702 5.040 4.340 -0.003 0.000 0.264 102 L C -0.884 176.235 176.870 0.415 0.000 1.008 102 L CA -0.878 54.046 54.840 0.141 0.000 0.819 102 L CB 2.637 44.600 42.059 -0.159 0.000 1.339 102 L HN 0.260 nan 8.230 nan 0.000 0.420 103 V N 1.233 121.373 119.914 0.378 0.000 2.680 103 V HA 0.759 4.877 4.120 -0.003 0.000 0.309 103 V C -0.509 175.706 176.094 0.201 0.000 1.052 103 V CA -0.139 62.274 62.300 0.189 0.000 0.908 103 V CB 2.283 34.014 31.823 -0.153 0.000 1.001 103 V HN 0.890 nan 8.190 nan 0.000 0.431 104 S N 5.044 120.909 115.700 0.275 0.000 2.568 104 S HA 0.941 5.410 4.470 -0.003 0.000 0.293 104 S C -0.543 174.159 174.600 0.171 0.000 1.089 104 S CA -0.317 58.048 58.200 0.275 0.000 0.945 104 S CB 1.964 65.475 63.200 0.518 0.000 1.077 104 S HN 1.675 nan 8.310 nan 0.000 0.485 105 A N 1.215 124.056 122.820 0.035 0.000 2.319 105 A HA 0.825 5.144 4.320 -0.003 0.000 0.310 105 A C -0.181 177.302 177.584 -0.169 0.000 1.152 105 A CA -0.667 51.354 52.037 -0.027 0.000 0.783 105 A CB 1.322 20.342 19.000 0.034 0.000 1.184 105 A HN 0.974 nan 8.150 nan 0.000 0.474 106 S N 0.818 116.379 115.700 -0.231 0.000 2.599 106 S HA 0.446 4.915 4.470 -0.003 0.000 0.294 106 S C 0.069 174.600 174.600 -0.114 0.000 1.094 106 S CA -0.481 57.519 58.200 -0.334 0.000 0.931 106 S CB 1.309 64.046 63.200 -0.772 0.000 1.093 106 S HN 0.584 nan 8.310 nan 0.000 0.488 107 D N 1.471 121.785 120.400 -0.144 0.000 2.309 107 D HA -0.072 4.567 4.640 -0.003 0.000 0.212 107 D C 1.088 177.459 176.300 0.117 0.000 0.968 107 D CA 1.154 55.114 54.000 -0.068 0.000 0.882 107 D CB -0.138 40.460 40.800 -0.337 0.000 0.918 107 D HN 0.746 nan 8.370 nan 0.000 0.503 108 D N 0.200 120.634 120.400 0.058 0.000 2.371 108 D HA -0.102 4.536 4.640 -0.003 0.000 0.234 108 D C 0.315 176.691 176.300 0.128 0.000 1.049 108 D CA 0.166 54.231 54.000 0.108 0.000 0.907 108 D CB -0.242 40.637 40.800 0.132 0.000 0.891 108 D HN 0.091 nan 8.370 nan 0.000 0.531 109 K N -1.695 118.790 120.400 0.141 0.000 3.512 109 K HA -0.165 4.154 4.320 -0.003 0.000 0.309 109 K C 0.065 176.768 176.600 0.171 0.000 1.350 109 K CA 1.300 57.683 56.287 0.160 0.000 0.960 109 K CB -2.594 29.991 32.500 0.142 0.000 1.290 109 K HN 0.573 nan 8.250 nan 0.000 0.454 110 T N -1.379 113.259 114.554 0.140 0.000 2.942 110 T HA 0.741 5.089 4.350 -0.003 0.000 0.289 110 T C -0.142 174.618 174.700 0.100 0.000 1.044 110 T CA -1.146 61.016 62.100 0.104 0.000 1.023 110 T CB 1.916 70.832 68.868 0.080 0.000 1.123 110 T HN 0.082 nan 8.240 nan 0.000 0.512 111 L N 0.991 122.174 121.223 -0.066 0.000 2.334 111 L HA 0.654 4.993 4.340 -0.003 0.000 0.272 111 L C 0.283 177.061 176.870 -0.153 0.000 1.020 111 L CA -0.743 54.051 54.840 -0.078 0.000 0.812 111 L CB 1.552 43.429 42.059 -0.303 0.000 1.264 111 L HN 0.655 nan 8.230 nan 0.000 0.439 112 K N 2.317 122.647 120.400 -0.115 0.000 2.316 112 K HA 0.658 4.976 4.320 -0.003 0.000 0.251 112 K C -1.244 175.012 176.600 -0.575 0.000 0.934 112 K CA -0.574 55.393 56.287 -0.534 0.000 0.802 112 K CB 2.388 34.270 32.500 -1.030 0.000 1.171 112 K HN 0.405 nan 8.250 nan 0.000 0.426 113 I N 2.074 122.282 120.570 -0.603 0.000 2.359 113 I HA 0.346 4.514 4.170 -0.003 0.000 0.294 113 I C -1.008 174.835 176.117 -0.457 0.000 0.987 113 I CA -0.666 60.436 61.300 -0.330 0.000 1.225 113 I CB 0.812 38.730 38.000 -0.137 0.000 1.366 113 I HN 0.416 nan 8.210 nan 0.000 0.466 114 W N 4.434 125.720 121.300 -0.023 0.000 2.702 114 W HA 0.313 4.972 4.660 -0.002 0.000 0.331 114 W C -0.175 176.316 176.519 -0.047 0.000 1.049 114 W CA -0.636 56.672 57.345 -0.062 0.000 1.230 114 W CB 0.980 30.378 29.460 -0.105 0.000 1.408 114 W HN 0.334 nan 8.180 nan 0.000 0.492 115 D N 2.041 122.548 120.400 0.179 0.000 2.325 115 D HA 0.077 4.715 4.640 -0.003 0.000 0.251 115 D C 0.862 177.201 176.300 0.064 0.000 1.196 115 D CA 0.138 54.195 54.000 0.095 0.000 0.866 115 D CB 1.875 42.708 40.800 0.055 0.000 1.101 115 D HN 0.242 nan 8.370 nan 0.000 0.476 116 V N 3.840 123.770 119.914 0.026 0.000 2.358 116 V HA -0.257 3.862 4.120 -0.003 0.000 0.246 116 V C 2.587 178.616 176.094 -0.109 0.000 1.047 116 V CA 2.106 64.367 62.300 -0.065 0.000 1.035 116 V CB -0.682 31.129 31.823 -0.020 0.000 0.658 116 V HN 0.706 nan 8.190 nan 0.000 0.452 117 S N 1.165 116.830 115.700 -0.058 0.000 2.382 117 S HA -0.187 4.282 4.470 -0.003 0.000 0.228 117 S C 2.016 176.570 174.600 -0.075 0.000 1.027 117 S CA 1.694 59.849 58.200 -0.076 0.000 0.991 117 S CB -0.551 62.634 63.200 -0.025 0.000 0.823 117 S HN 0.726 nan 8.310 nan 0.000 0.469 118 S N 0.011 115.687 115.700 -0.041 0.000 2.492 118 S HA 0.463 4.931 4.470 -0.003 0.000 0.218 118 S C 1.763 176.343 174.600 -0.032 0.000 1.016 118 S CA 0.626 58.808 58.200 -0.030 0.000 0.916 118 S CB -0.486 62.712 63.200 -0.003 0.000 0.791 118 S HN 1.529 nan 8.310 nan 0.000 0.513 119 G N 1.294 110.076 108.800 -0.031 0.000 2.184 119 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.264 119 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.264 119 G C -0.023 174.962 174.900 0.142 0.000 0.975 119 G CA 0.409 45.495 45.100 -0.023 0.000 0.642 119 G HN 0.598 nan 8.290 nan 0.000 0.536 120 K N -0.076 120.408 120.400 0.141 0.000 2.270 120 K HA 0.426 4.744 4.320 -0.003 0.000 0.276 120 K C 0.706 177.421 176.600 0.191 0.000 1.023 120 K CA -0.233 56.145 56.287 0.152 0.000 0.955 120 K CB 1.197 33.727 32.500 0.050 0.000 0.975 120 K HN 0.270 nan 8.250 nan 0.000 0.471 121 C N 5.340 124.653 119.300 0.021 0.000 2.555 121 C HA 0.170 4.629 4.460 -0.003 0.000 0.385 121 C C 1.586 176.407 174.990 -0.282 0.000 1.296 121 C CA -0.467 58.279 59.018 -0.454 0.000 1.757 121 C CB -1.481 25.839 27.740 -0.701 0.000 2.445 121 C HN 0.830 nan 8.230 nan 0.000 0.571 122 L N 4.198 125.258 121.223 -0.271 0.000 2.202 122 L HA 0.255 4.593 4.340 -0.003 0.000 0.205 122 L C 0.988 177.750 176.870 -0.179 0.000 1.083 122 L CA 0.940 55.685 54.840 -0.159 0.000 0.790 122 L CB -0.391 41.614 42.059 -0.089 0.000 0.942 122 L HN 0.570 nan 8.230 nan 0.000 0.452 123 K N 0.021 120.262 120.400 -0.264 0.000 2.523 123 K HA 0.423 4.741 4.320 -0.003 0.000 0.257 123 K C -1.162 175.239 176.600 -0.332 0.000 0.932 123 K CA -0.279 55.868 56.287 -0.233 0.000 0.812 123 K CB 2.463 34.861 32.500 -0.170 0.000 1.326 123 K HN -0.286 nan 8.250 nan 0.000 0.433 124 T N 2.624 117.017 114.554 -0.267 0.000 2.779 124 T HA 0.472 4.820 4.350 -0.003 0.000 0.280 124 T C 0.061 174.618 174.700 -0.238 0.000 0.987 124 T CA -0.615 61.318 62.100 -0.278 0.000 0.966 124 T CB 0.622 69.359 68.868 -0.219 0.000 0.933 124 T HN 0.231 nan 8.240 nan 0.000 0.442 125 L N 4.442 125.451 121.223 -0.356 0.000 2.272 125 L HA 0.448 4.787 4.340 -0.003 0.000 0.284 125 L C 0.297 176.949 176.870 -0.363 0.000 1.045 125 L CA -0.599 53.899 54.840 -0.571 0.000 0.842 125 L CB 0.368 41.623 42.059 -1.339 0.000 1.224 125 L HN 0.404 nan 8.230 nan 0.000 0.430 126 K N 2.041 122.440 120.400 -0.001 0.000 2.182 126 K HA 0.743 5.061 4.320 -0.003 0.000 0.262 126 K C 0.568 177.369 176.600 0.336 0.000 0.957 126 K CA -0.342 56.031 56.287 0.142 0.000 0.842 126 K CB 2.378 34.928 32.500 0.083 0.000 1.099 126 K HN 0.691 nan 8.250 nan 0.000 0.438 127 G N 1.087 110.059 108.800 0.286 0.000 3.914 127 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.187 127 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.187 127 G C -0.302 174.654 174.900 0.094 0.000 0.927 127 G CA -0.495 44.704 45.100 0.165 0.000 0.893 127 G HN 0.546 nan 8.290 nan 0.000 0.354 128 H N 1.747 120.968 119.070 0.252 0.000 2.871 128 H HA 0.363 4.918 4.556 -0.003 0.000 0.355 128 H C 1.294 176.687 175.328 0.107 0.000 1.092 128 H CA 1.224 57.375 56.048 0.171 0.000 1.420 128 H CB 1.618 31.506 29.762 0.210 0.000 1.400 128 H HN 0.349 nan 8.280 nan 0.000 0.604 129 S N 1.817 117.648 115.700 0.217 0.000 2.575 129 S HA 0.121 4.589 4.470 -0.003 0.000 0.237 129 S C 0.552 175.187 174.600 0.058 0.000 0.975 129 S CA -0.518 57.747 58.200 0.109 0.000 0.960 129 S CB 0.217 63.459 63.200 0.069 0.000 0.822 129 S HN 0.586 nan 8.310 nan 0.000 0.472 130 N N -0.228 118.514 118.700 0.070 0.000 3.308 130 N HA 0.296 5.035 4.740 -0.003 0.000 0.276 130 N C -1.856 173.653 175.510 -0.001 0.000 1.533 130 N CA -0.720 52.287 53.050 -0.073 0.000 0.878 130 N CB 0.304 38.735 38.487 -0.094 0.000 1.566 130 N HN 0.035 nan 8.380 nan 0.000 0.546 131 Y N 0.196 120.490 120.300 -0.010 0.000 2.811 131 Y HA 0.067 4.615 4.550 -0.002 0.000 0.334 131 Y C 0.748 176.654 175.900 0.010 0.000 1.247 131 Y CA -0.240 57.813 58.100 -0.078 0.000 1.526 131 Y CB -0.178 38.090 38.460 -0.320 0.000 1.284 131 Y HN 0.004 nan 8.280 nan 0.000 0.586 132 V N 5.106 125.117 119.914 0.162 0.000 2.465 132 V HA 0.063 4.181 4.120 -0.003 0.000 0.279 132 V C 0.370 176.572 176.094 0.181 0.000 1.045 132 V CA -0.307 62.050 62.300 0.094 0.000 0.938 132 V CB 0.815 32.686 31.823 0.079 0.000 0.986 132 V HN 0.854 nan 8.190 nan 0.000 0.467 133 F N 3.769 123.769 119.950 0.084 0.000 2.602 133 F HA 0.309 4.834 4.527 -0.003 0.000 0.284 133 F C 0.898 176.778 175.800 0.134 0.000 1.111 133 F CA -0.014 58.070 58.000 0.140 0.000 1.405 133 F CB 0.716 39.867 39.000 0.252 0.000 1.121 133 F HN 0.629 nan 8.300 nan 0.000 0.603 134 C N -0.315 119.151 119.300 0.276 0.000 3.170 134 C HA 0.780 5.239 4.460 -0.003 0.000 0.319 134 C C -0.651 174.472 174.990 0.221 0.000 1.260 134 C CA -1.357 57.811 59.018 0.249 0.000 1.374 134 C CB 0.798 28.731 27.740 0.321 0.000 1.739 134 C HN 0.547 nan 8.230 nan 0.000 0.479 135 C N 1.468 120.907 119.300 0.232 0.000 3.285 135 C HA 0.929 5.388 4.460 -0.003 0.000 0.325 135 C C -1.485 173.656 174.990 0.251 0.000 1.304 135 C CA -0.307 58.830 59.018 0.199 0.000 1.319 135 C CB 1.367 29.177 27.740 0.117 0.000 1.640 135 C HN 1.146 nan 8.230 nan 0.000 0.477 136 N N -0.150 118.696 118.700 0.242 0.000 2.555 136 N HA 0.522 5.261 4.740 -0.003 0.000 0.265 136 N C -1.711 173.998 175.510 0.331 0.000 1.135 136 N CA -0.323 52.942 53.050 0.359 0.000 0.925 136 N CB 1.550 40.322 38.487 0.476 0.000 1.662 136 N HN 0.745 nan 8.380 nan 0.000 0.489 137 F N 1.315 121.459 119.950 0.323 0.000 2.382 137 F HA 0.259 4.784 4.527 -0.003 0.000 0.331 137 F C 1.527 177.390 175.800 0.105 0.000 1.121 137 F CA -0.462 57.666 58.000 0.213 0.000 1.183 137 F CB 0.660 39.747 39.000 0.145 0.000 1.207 137 F HN 0.423 nan 8.300 nan 0.000 0.555 138 N N 2.323 120.924 118.700 -0.165 0.000 2.424 138 N HA 0.193 4.931 4.740 -0.003 0.000 0.257 138 N C -2.400 172.997 175.510 -0.189 0.000 1.250 138 N CA -1.899 50.714 53.050 -0.727 0.000 0.946 138 N CB 0.057 37.646 38.487 -1.498 0.000 1.175 138 N HN 0.137 nan 8.380 nan 0.000 0.477 139 P HA -0.192 nan 4.420 nan 0.000 0.216 139 P C 1.376 178.642 177.300 -0.057 0.000 1.153 139 P CA 1.760 64.823 63.100 -0.062 0.000 0.858 139 P CB 0.150 31.812 31.700 -0.063 0.000 0.789 140 Q N -0.638 119.109 119.800 -0.088 0.000 2.226 140 Q HA -0.124 4.215 4.340 -0.003 0.000 0.204 140 Q C 0.384 176.373 176.000 -0.018 0.000 0.975 140 Q CA 1.409 57.181 55.803 -0.051 0.000 0.866 140 Q CB -0.306 28.398 28.738 -0.057 0.000 0.915 140 Q HN -0.023 nan 8.270 nan 0.000 0.440 141 S N 0.517 116.222 115.700 0.008 0.000 3.476 141 S HA -0.178 4.290 4.470 -0.003 0.000 0.309 141 S C 0.505 175.212 174.600 0.179 0.000 1.222 141 S CA 0.797 59.077 58.200 0.134 0.000 0.922 141 S CB -1.790 61.383 63.200 -0.046 0.000 1.023 141 S HN 0.798 nan 8.310 nan 0.000 0.591 142 N N 0.846 119.600 118.700 0.090 0.000 2.422 142 N HA 0.090 4.829 4.740 -0.003 0.000 0.181 142 N C 0.299 175.874 175.510 0.109 0.000 1.080 142 N CA 0.332 53.437 53.050 0.092 0.000 0.893 142 N CB 0.030 38.542 38.487 0.042 0.000 0.973 142 N HN 0.567 nan 8.380 nan 0.000 0.456 143 L N 0.472 121.750 121.223 0.090 0.000 2.354 143 L HA 0.590 4.928 4.340 -0.003 0.000 0.264 143 L C -0.596 176.349 176.870 0.124 0.000 1.008 143 L CA -0.955 53.949 54.840 0.106 0.000 0.819 143 L CB 2.395 44.494 42.059 0.067 0.000 1.339 143 L HN -0.158 nan 8.230 nan 0.000 0.420 144 I N 1.452 122.129 120.570 0.177 0.000 2.545 144 I HA 0.451 4.619 4.170 -0.003 0.000 0.292 144 I C -0.745 175.624 176.117 0.419 0.000 1.040 144 I CA -0.806 60.572 61.300 0.131 0.000 1.068 144 I CB 2.622 40.515 38.000 -0.178 0.000 1.251 144 I HN 0.205 nan 8.210 nan 0.000 0.424 145 V N 5.604 125.774 119.914 0.428 0.000 2.547 145 V HA 0.746 4.865 4.120 -0.003 0.000 0.299 145 V C -0.284 175.980 176.094 0.283 0.000 1.040 145 V CA 0.007 62.474 62.300 0.280 0.000 0.913 145 V CB 1.968 33.751 31.823 -0.066 0.000 0.992 145 V HN 0.875 nan 8.190 nan 0.000 0.449 146 S N 4.173 120.085 115.700 0.353 0.000 2.570 146 S HA 0.926 5.395 4.470 -0.003 0.000 0.286 146 S C -0.362 174.420 174.600 0.304 0.000 1.099 146 S CA -0.240 58.188 58.200 0.380 0.000 0.913 146 S CB 1.833 65.408 63.200 0.625 0.000 1.085 146 S HN 1.367 nan 8.310 nan 0.000 0.480 147 G N -0.098 108.825 108.800 0.205 0.000 2.524 147 G HA2 0.677 4.635 3.960 -0.003 0.000 0.310 147 G HA3 0.677 4.635 3.960 -0.003 0.000 0.310 147 G C -1.114 173.805 174.900 0.032 0.000 1.279 147 G CA -0.705 44.470 45.100 0.124 0.000 0.974 147 G HN 0.972 nan 8.290 nan 0.000 0.484 148 S N 0.150 115.820 115.700 -0.049 0.000 2.595 148 S HA 0.524 4.992 4.470 -0.003 0.000 0.281 148 S C 0.256 174.934 174.600 0.130 0.000 1.117 148 S CA -0.572 57.584 58.200 -0.074 0.000 0.873 148 S CB 1.062 63.913 63.200 -0.583 0.000 1.108 148 S HN 0.333 nan 8.310 nan 0.000 0.477 149 F N 2.124 122.060 119.950 -0.023 0.000 2.307 149 F HA -0.027 4.499 4.527 -0.003 0.000 0.301 149 F C 2.033 177.795 175.800 -0.064 0.000 1.076 149 F CA 1.668 59.638 58.000 -0.050 0.000 1.383 149 F CB -0.262 38.698 39.000 -0.066 0.000 1.055 149 F HN 0.773 nan 8.300 nan 0.000 0.526 150 D N -0.338 120.133 120.400 0.117 0.000 2.378 150 D HA -0.163 4.476 4.640 -0.003 0.000 0.227 150 D C 0.553 176.890 176.300 0.061 0.000 1.012 150 D CA 0.778 54.827 54.000 0.082 0.000 0.905 150 D CB -0.728 40.151 40.800 0.132 0.000 0.895 150 D HN 0.515 nan 8.370 nan 0.000 0.532 151 E N -1.589 118.635 120.200 0.041 0.000 3.927 151 E HA -0.194 4.154 4.350 -0.003 0.000 0.330 151 E C -0.393 176.256 176.600 0.080 0.000 0.751 151 E CA 0.869 57.297 56.400 0.047 0.000 1.254 151 E CB -2.102 27.615 29.700 0.028 0.000 1.643 151 E HN 0.539 nan 8.360 nan 0.000 0.430 152 S N -0.385 115.371 115.700 0.095 0.000 2.638 152 S HA 0.689 5.157 4.470 -0.003 0.000 0.298 152 S C -0.002 174.660 174.600 0.103 0.000 1.111 152 S CA -0.788 57.454 58.200 0.070 0.000 1.027 152 S CB 2.607 65.853 63.200 0.076 0.000 1.064 152 S HN 0.070 nan 8.310 nan 0.000 0.525 153 V N 2.368 122.250 119.914 -0.054 0.000 2.398 153 V HA 0.536 4.655 4.120 -0.003 0.000 0.286 153 V C 0.145 176.158 176.094 -0.135 0.000 1.026 153 V CA -0.654 61.598 62.300 -0.079 0.000 0.868 153 V CB 1.176 32.806 31.823 -0.322 0.000 0.982 153 V HN 0.876 nan 8.190 nan 0.000 0.443 154 R N 4.227 124.708 120.500 -0.032 0.000 2.711 154 R HA 0.729 5.068 4.340 -0.003 0.000 0.284 154 R C -1.189 174.924 176.300 -0.312 0.000 0.968 154 R CA -0.717 55.181 56.100 -0.336 0.000 0.924 154 R CB 2.311 32.207 30.300 -0.673 0.000 1.162 154 R HN 0.590 nan 8.270 nan 0.000 0.465 155 I N 1.832 122.132 120.570 -0.450 0.000 2.406 155 I HA 0.378 4.546 4.170 -0.003 0.000 0.290 155 I C -1.021 174.916 176.117 -0.301 0.000 0.999 155 I CA -0.621 60.568 61.300 -0.185 0.000 1.124 155 I CB 1.304 39.269 38.000 -0.057 0.000 1.289 155 I HN 0.383 nan 8.210 nan 0.000 0.441 156 W N 3.638 124.948 121.300 0.018 0.000 2.761 156 W HA 0.377 5.035 4.660 -0.003 0.000 0.340 156 W C -0.396 176.127 176.519 0.007 0.000 1.072 156 W CA -0.587 56.754 57.345 -0.008 0.000 1.215 156 W CB 1.006 30.449 29.460 -0.029 0.000 1.420 156 W HN 0.347 nan 8.180 nan 0.000 0.519 157 D N 0.983 121.525 120.400 0.236 0.000 2.316 157 D HA 0.192 4.831 4.640 -0.003 0.000 0.245 157 D C 0.767 177.156 176.300 0.147 0.000 1.171 157 D CA -0.049 54.041 54.000 0.150 0.000 0.856 157 D CB 1.556 42.414 40.800 0.097 0.000 1.090 157 D HN 0.177 nan 8.370 nan 0.000 0.476 158 V N 4.880 124.874 119.914 0.133 0.000 2.295 158 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 158 V C 2.372 178.521 176.094 0.091 0.000 1.049 158 V CA 1.723 64.100 62.300 0.127 0.000 1.024 158 V CB -0.542 31.410 31.823 0.215 0.000 0.648 158 V HN 0.688 nan 8.190 nan 0.000 0.447 159 K N 0.303 120.752 120.400 0.081 0.000 2.026 159 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 159 K C 2.139 178.763 176.600 0.041 0.000 1.048 159 K CA 2.104 58.425 56.287 0.055 0.000 0.929 159 K CB -0.209 32.320 32.500 0.048 0.000 0.713 159 K HN 0.667 nan 8.250 nan 0.000 0.439 160 T N -4.117 110.467 114.554 0.049 0.000 3.037 160 T HA 0.203 4.552 4.350 -0.003 0.000 0.252 160 T C 1.374 176.103 174.700 0.048 0.000 1.073 160 T CA 0.660 62.785 62.100 0.041 0.000 1.091 160 T CB 0.386 69.279 68.868 0.042 0.000 0.935 160 T HN 0.412 nan 8.240 nan 0.000 0.488 161 G N 1.642 110.485 108.800 0.071 0.000 2.179 161 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.260 161 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.260 161 G C 0.002 175.029 174.900 0.211 0.000 0.977 161 G CA 0.201 45.353 45.100 0.086 0.000 0.641 161 G HN 0.656 nan 8.290 nan 0.000 0.533 162 K N -0.081 120.427 120.400 0.181 0.000 2.218 162 K HA 0.418 4.736 4.320 -0.003 0.000 0.276 162 K C 0.557 177.255 176.600 0.165 0.000 1.022 162 K CA -0.333 56.051 56.287 0.162 0.000 0.946 162 K CB 1.469 34.008 32.500 0.065 0.000 1.000 162 K HN 0.231 nan 8.250 nan 0.000 0.468 163 C N 5.068 124.364 119.300 -0.006 0.000 2.627 163 C HA 0.140 4.599 4.460 -0.003 0.000 0.404 163 C C 1.774 176.592 174.990 -0.286 0.000 1.340 163 C CA -0.438 58.303 59.018 -0.462 0.000 1.758 163 C CB -1.441 25.779 27.740 -0.866 0.000 2.501 163 C HN 0.814 nan 8.230 nan 0.000 0.588 164 L N 3.912 124.980 121.223 -0.258 0.000 2.202 164 L HA 0.214 4.552 4.340 -0.003 0.000 0.205 164 L C 1.082 177.843 176.870 -0.182 0.000 1.083 164 L CA 1.030 55.777 54.840 -0.155 0.000 0.790 164 L CB -0.357 41.655 42.059 -0.079 0.000 0.942 164 L HN 0.620 nan 8.230 nan 0.000 0.452 165 K N -0.536 119.708 120.400 -0.259 0.000 2.498 165 K HA 0.401 4.720 4.320 -0.003 0.000 0.254 165 K C -1.218 175.186 176.600 -0.327 0.000 0.933 165 K CA -0.389 55.757 56.287 -0.235 0.000 0.806 165 K CB 2.564 34.963 32.500 -0.169 0.000 1.301 165 K HN -0.275 nan 8.250 nan 0.000 0.432 166 T N 3.142 117.529 114.554 -0.278 0.000 2.809 166 T HA 0.388 4.737 4.350 -0.003 0.000 0.296 166 T C -0.352 174.200 174.700 -0.246 0.000 1.015 166 T CA -0.662 61.269 62.100 -0.283 0.000 0.954 166 T CB 0.262 68.982 68.868 -0.247 0.000 0.950 166 T HN 0.249 nan 8.240 nan 0.000 0.450 167 L N 5.699 126.729 121.223 -0.322 0.000 2.275 167 L HA 0.399 4.737 4.340 -0.003 0.000 0.288 167 L C -1.845 174.830 176.870 -0.325 0.000 1.046 167 L CA -2.316 52.268 54.840 -0.427 0.000 0.805 167 L CB 0.976 42.503 42.059 -0.887 0.000 1.193 167 L HN 0.334 nan 8.230 nan 0.000 0.426 168 P HA 0.111 nan 4.420 nan 0.000 0.237 168 P C 0.385 177.653 177.300 -0.053 0.000 1.788 168 P CA -0.108 62.941 63.100 -0.085 0.000 1.061 168 P CB 0.915 32.597 31.700 -0.031 0.000 1.967 169 A N 1.917 124.652 122.820 -0.141 0.000 1.898 169 A HA 0.003 4.321 4.320 -0.003 0.000 0.214 169 A C 0.953 178.356 177.584 -0.301 0.000 1.183 169 A CA 1.104 53.054 52.037 -0.145 0.000 0.622 169 A CB -0.414 18.410 19.000 -0.294 0.000 0.824 169 A HN 0.428 nan 8.150 nan 0.000 0.444 170 H N -2.062 117.055 119.070 0.078 0.000 2.941 170 H HA 0.410 4.965 4.556 -0.003 0.000 0.344 170 H C -0.224 175.110 175.328 0.011 0.000 1.235 170 H CA 0.135 56.211 56.048 0.046 0.000 1.149 170 H CB 1.467 31.242 29.762 0.021 0.000 1.885 170 H HN 0.249 nan 8.280 nan 0.000 0.558 171 S N -0.087 115.697 115.700 0.141 0.000 2.664 171 S HA 0.281 4.749 4.470 -0.003 0.000 0.245 171 S C -0.285 174.321 174.600 0.010 0.000 1.019 171 S CA -0.336 57.895 58.200 0.051 0.000 0.996 171 S CB 0.171 63.390 63.200 0.032 0.000 0.878 171 S HN 0.479 nan 8.310 nan 0.000 0.493 172 D N 0.518 120.921 120.400 0.005 0.000 2.665 172 D HA 0.475 5.113 4.640 -0.003 0.000 0.287 172 D C -3.189 173.030 176.300 -0.134 0.000 1.266 172 D CA -1.441 52.505 54.000 -0.091 0.000 0.830 172 D CB 1.484 42.242 40.800 -0.069 0.000 1.356 172 D HN -0.140 nan 8.370 nan 0.000 0.437 173 P HA 0.039 nan 4.420 nan 0.000 0.265 173 P C -0.542 176.621 177.300 -0.228 0.000 1.187 173 P CA -0.082 62.782 63.100 -0.393 0.000 0.766 173 P CB 0.471 31.573 31.700 -0.996 0.000 0.820 174 V N 3.139 122.945 119.914 -0.180 0.000 2.389 174 V HA 0.031 4.150 4.120 -0.003 0.000 0.264 174 V C 1.489 177.468 176.094 -0.192 0.000 1.049 174 V CA 0.590 62.782 62.300 -0.179 0.000 0.932 174 V CB 0.362 32.185 31.823 0.001 0.000 1.011 174 V HN 0.681 nan 8.190 nan 0.000 0.475 175 S N 3.470 118.990 115.700 -0.300 0.000 2.446 175 S HA 0.417 4.886 4.470 -0.003 0.000 0.225 175 S C 0.702 175.360 174.600 0.097 0.000 1.016 175 S CA 0.412 58.461 58.200 -0.252 0.000 0.943 175 S CB 0.308 63.232 63.200 -0.459 0.000 0.786 175 S HN 1.141 nan 8.310 nan 0.000 0.508 176 A N 0.639 123.455 122.820 -0.006 0.000 2.604 176 A HA 0.705 5.023 4.320 -0.003 0.000 0.295 176 A C -1.085 176.504 177.584 0.007 0.000 1.067 176 A CA -0.483 51.561 52.037 0.012 0.000 0.683 176 A CB 1.538 20.411 19.000 -0.212 0.000 1.281 176 A HN 1.082 nan 8.150 nan 0.000 0.407 177 V N -0.659 119.296 119.914 0.068 0.000 2.851 177 V HA 0.854 4.973 4.120 -0.003 0.000 0.307 177 V C -0.838 175.356 176.094 0.168 0.000 1.129 177 V CA -0.410 61.933 62.300 0.072 0.000 0.932 177 V CB 1.602 33.460 31.823 0.057 0.000 1.024 177 V HN 1.274 nan 8.190 nan 0.000 0.426 178 H N 3.149 122.223 119.070 0.005 0.000 3.029 178 H HA 0.560 5.115 4.556 -0.003 0.000 0.358 178 H C -2.018 173.420 175.328 0.183 0.000 1.129 178 H CA -0.517 55.619 56.048 0.147 0.000 1.230 178 H CB 2.035 31.904 29.762 0.178 0.000 1.827 178 H HN 0.670 nan 8.280 nan 0.000 0.530 179 F N 3.262 123.119 119.950 -0.156 0.000 2.375 179 F HA 0.089 4.614 4.527 -0.003 0.000 0.333 179 F C 1.245 176.791 175.800 -0.422 0.000 1.104 179 F CA -0.308 57.595 58.000 -0.161 0.000 1.149 179 F CB 0.766 39.703 39.000 -0.104 0.000 1.190 179 F HN 0.607 nan 8.300 nan 0.000 0.533 180 N N 2.210 120.687 118.700 -0.371 0.000 2.327 180 N HA 0.083 4.821 4.740 -0.003 0.000 0.257 180 N C 0.873 176.205 175.510 -0.297 0.000 1.281 180 N CA -0.523 52.061 53.050 -0.777 0.000 0.942 180 N CB 0.160 37.760 38.487 -1.477 0.000 1.199 180 N HN 0.695 nan 8.380 nan 0.000 0.532 181 R N -1.643 118.714 120.500 -0.239 0.000 2.193 181 R HA -0.097 4.241 4.340 -0.003 0.000 0.229 181 R C -0.093 176.157 176.300 -0.083 0.000 1.110 181 R CA 1.732 57.772 56.100 -0.101 0.000 0.988 181 R CB -0.545 29.716 30.300 -0.064 0.000 0.871 181 R HN 0.697 nan 8.270 nan 0.000 0.458 182 D N -1.058 119.280 120.400 -0.102 0.000 2.431 182 D HA 0.133 4.771 4.640 -0.003 0.000 0.213 182 D C 1.017 177.275 176.300 -0.070 0.000 1.130 182 D CA 0.223 54.180 54.000 -0.072 0.000 0.834 182 D CB 0.492 41.259 40.800 -0.055 0.000 0.985 182 D HN 0.340 nan 8.370 nan 0.000 0.504 183 G N 0.816 109.574 108.800 -0.069 0.000 2.168 183 G HA2 -0.383 3.576 3.960 -0.003 0.000 0.263 183 G HA3 -0.383 3.576 3.960 -0.003 0.000 0.263 183 G C 1.175 176.138 174.900 0.106 0.000 0.977 183 G CA 0.977 46.058 45.100 -0.031 0.000 0.659 183 G HN 0.693 nan 8.290 nan 0.000 0.533 184 S N -1.074 114.647 115.700 0.035 0.000 2.461 184 S HA 0.499 4.967 4.470 -0.003 0.000 0.228 184 S C 0.897 175.543 174.600 0.077 0.000 1.005 184 S CA 0.762 58.992 58.200 0.049 0.000 0.942 184 S CB 0.250 63.453 63.200 0.006 0.000 0.776 184 S HN 0.638 nan 8.310 nan 0.000 0.514 185 L N 0.732 121.982 121.223 0.044 0.000 2.370 185 L HA 0.648 4.986 4.340 -0.003 0.000 0.266 185 L C -0.978 175.956 176.870 0.107 0.000 1.002 185 L CA -0.944 53.930 54.840 0.056 0.000 0.818 185 L CB 2.132 44.166 42.059 -0.042 0.000 1.325 185 L HN 0.107 nan 8.230 nan 0.000 0.418 186 I N 1.915 122.568 120.570 0.138 0.000 2.433 186 I HA 0.423 4.592 4.170 -0.003 0.000 0.292 186 I C -0.617 175.663 176.117 0.272 0.000 1.001 186 I CA -0.789 60.544 61.300 0.055 0.000 1.119 186 I CB 2.407 40.303 38.000 -0.174 0.000 1.289 186 I HN 0.202 nan 8.210 nan 0.000 0.438 187 V N 6.193 126.243 119.914 0.228 0.000 2.483 187 V HA 0.671 4.790 4.120 -0.003 0.000 0.295 187 V C -0.104 176.031 176.094 0.068 0.000 1.035 187 V CA -0.002 62.307 62.300 0.015 0.000 0.896 187 V CB 1.874 33.422 31.823 -0.460 0.000 0.986 187 V HN 0.871 nan 8.190 nan 0.000 0.447 188 S N 4.578 120.382 115.700 0.173 0.000 2.600 188 S HA 0.916 5.384 4.470 -0.003 0.000 0.300 188 S C -0.514 174.164 174.600 0.130 0.000 1.087 188 S CA -0.195 58.129 58.200 0.207 0.000 0.965 188 S CB 2.000 65.456 63.200 0.428 0.000 1.089 188 S HN 1.379 nan 8.310 nan 0.000 0.496 189 S N 0.345 116.003 115.700 -0.070 0.000 2.627 189 S HA 0.893 5.362 4.470 -0.003 0.000 0.283 189 S C -0.673 173.573 174.600 -0.591 0.000 1.127 189 S CA -0.678 57.362 58.200 -0.266 0.000 0.863 189 S CB 1.487 64.547 63.200 -0.232 0.000 1.121 189 S HN 1.416 nan 8.310 nan 0.000 0.479 190 S N -0.687 114.657 115.700 -0.594 0.000 2.565 190 S HA 0.483 4.951 4.470 -0.003 0.000 0.269 190 S C -0.578 173.810 174.600 -0.354 0.000 1.153 190 S CA -0.689 57.160 58.200 -0.584 0.000 0.835 190 S CB 0.408 63.105 63.200 -0.839 0.000 1.122 190 S HN 0.683 nan 8.310 nan 0.000 0.462 191 Y N 1.412 121.545 120.300 -0.279 0.000 2.465 191 Y HA -0.115 4.433 4.550 -0.002 0.000 0.289 191 Y C 2.133 177.950 175.900 -0.139 0.000 1.150 191 Y CA 1.465 59.446 58.100 -0.198 0.000 1.293 191 Y CB -0.254 38.068 38.460 -0.230 0.000 0.977 191 Y HN 0.791 nan 8.280 nan 0.000 0.556 192 D N -0.870 119.537 120.400 0.012 0.000 2.384 192 D HA -0.047 4.591 4.640 -0.003 0.000 0.222 192 D C 1.892 178.201 176.300 0.015 0.000 0.976 192 D CA 1.113 55.127 54.000 0.023 0.000 0.915 192 D CB -0.466 40.373 40.800 0.064 0.000 0.896 192 D HN 0.356 nan 8.370 nan 0.000 0.523 193 G N -0.633 108.156 108.800 -0.018 0.000 2.175 193 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.244 193 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.244 193 G C -0.007 174.882 174.900 -0.018 0.000 0.982 193 G CA 0.211 45.301 45.100 -0.016 0.000 0.641 193 G HN 0.413 nan 8.290 nan 0.000 0.527 194 L N 0.451 121.671 121.223 -0.005 0.000 2.325 194 L HA 0.630 4.968 4.340 -0.003 0.000 0.278 194 L C 0.380 177.245 176.870 -0.009 0.000 1.023 194 L CA -1.148 53.697 54.840 0.008 0.000 0.811 194 L CB 1.909 44.023 42.059 0.092 0.000 1.249 194 L HN 0.157 nan 8.230 nan 0.000 0.431 195 C N 2.414 121.645 119.300 -0.116 0.000 2.319 195 C HA 0.608 5.066 4.460 -0.003 0.000 0.335 195 C C 0.203 175.093 174.990 -0.167 0.000 1.274 195 C CA -0.708 58.217 59.018 -0.155 0.000 1.806 195 C CB 0.602 28.142 27.740 -0.332 0.000 2.329 195 C HN 0.756 nan 8.230 nan 0.000 0.524 196 R N 2.673 123.116 120.500 -0.095 0.000 2.628 196 R HA 0.713 5.051 4.340 -0.003 0.000 0.288 196 R C -1.480 174.592 176.300 -0.380 0.000 0.980 196 R CA -0.550 55.371 56.100 -0.297 0.000 0.891 196 R CB 1.805 31.898 30.300 -0.345 0.000 1.188 196 R HN 0.613 nan 8.270 nan 0.000 0.450 197 I N 1.855 122.096 120.570 -0.548 0.000 2.378 197 I HA 0.377 4.546 4.170 -0.003 0.000 0.291 197 I C -0.954 174.861 176.117 -0.503 0.000 0.992 197 I CA -0.504 60.583 61.300 -0.355 0.000 1.154 197 I CB 1.131 38.992 38.000 -0.231 0.000 1.315 197 I HN 0.379 nan 8.210 nan 0.000 0.448 198 W N 4.530 125.805 121.300 -0.042 0.000 2.666 198 W HA 0.338 4.996 4.660 -0.003 0.000 0.334 198 W C -0.077 176.434 176.519 -0.014 0.000 1.051 198 W CA -0.607 56.714 57.345 -0.040 0.000 1.224 198 W CB 0.936 30.360 29.460 -0.061 0.000 1.405 198 W HN 0.336 nan 8.180 nan 0.000 0.513 199 D N 1.756 122.284 120.400 0.214 0.000 2.339 199 D HA 0.029 4.667 4.640 -0.003 0.000 0.256 199 D C 0.980 177.377 176.300 0.162 0.000 1.214 199 D CA 0.512 54.599 54.000 0.145 0.000 0.877 199 D CB 1.453 42.313 40.800 0.100 0.000 1.111 199 D HN 0.393 nan 8.370 nan 0.000 0.478 200 T N 3.295 117.942 114.554 0.156 0.000 2.684 200 T HA -0.172 4.177 4.350 -0.003 0.000 0.267 200 T C 1.760 176.532 174.700 0.120 0.000 1.036 200 T CA 1.675 63.880 62.100 0.175 0.000 1.148 200 T CB 0.013 69.043 68.868 0.270 0.000 0.863 200 T HN 0.604 nan 8.240 nan 0.000 0.436 201 A N 1.499 124.376 122.820 0.094 0.000 1.872 201 A HA -0.041 4.277 4.320 -0.003 0.000 0.214 201 A C 2.561 180.176 177.584 0.051 0.000 1.187 201 A CA 1.986 54.061 52.037 0.063 0.000 0.614 201 A CB -0.666 18.363 19.000 0.049 0.000 0.826 201 A HN 0.587 nan 8.150 nan 0.000 0.442 202 S N -2.379 113.357 115.700 0.060 0.000 2.486 202 S HA 0.364 4.833 4.470 -0.003 0.000 0.220 202 S C 1.575 176.212 174.600 0.062 0.000 1.011 202 S CA 1.240 59.471 58.200 0.052 0.000 0.921 202 S CB -0.123 63.108 63.200 0.052 0.000 0.785 202 S HN 1.937 nan 8.310 nan 0.000 0.517 203 G N 0.942 109.798 108.800 0.092 0.000 2.184 203 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.264 203 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.264 203 G C -0.097 174.954 174.900 0.253 0.000 0.975 203 G CA 0.410 45.578 45.100 0.113 0.000 0.642 203 G HN 0.807 nan 8.290 nan 0.000 0.536 204 Q N -0.039 119.884 119.800 0.206 0.000 2.352 204 Q HA 0.409 4.747 4.340 -0.003 0.000 0.260 204 Q C 0.692 176.790 176.000 0.164 0.000 0.976 204 Q CA -0.238 55.669 55.803 0.174 0.000 0.881 204 Q CB 0.648 29.427 28.738 0.068 0.000 1.235 204 Q HN 0.541 nan 8.270 nan 0.000 0.419 205 C N 6.358 125.613 119.300 -0.076 0.000 2.540 205 C HA 0.216 4.674 4.460 -0.003 0.000 0.377 205 C C 1.430 176.212 174.990 -0.347 0.000 1.274 205 C CA -0.490 58.142 59.018 -0.643 0.000 1.718 205 C CB -1.455 25.640 27.740 -1.076 0.000 2.391 205 C HN 0.998 nan 8.230 nan 0.000 0.565 206 L N 3.735 124.783 121.223 -0.292 0.000 2.270 206 L HA 0.226 4.564 4.340 -0.003 0.000 0.210 206 L C 1.066 177.842 176.870 -0.158 0.000 1.104 206 L CA 0.843 55.592 54.840 -0.152 0.000 0.804 206 L CB -0.403 41.619 42.059 -0.062 0.000 0.937 206 L HN 0.670 nan 8.230 nan 0.000 0.450 207 K N -0.784 119.468 120.400 -0.247 0.000 2.572 207 K HA 0.301 4.619 4.320 -0.003 0.000 0.263 207 K C -1.429 174.999 176.600 -0.287 0.000 0.932 207 K CA -0.379 55.791 56.287 -0.196 0.000 0.838 207 K CB 2.212 34.663 32.500 -0.081 0.000 1.366 207 K HN -0.327 nan 8.250 nan 0.000 0.425 208 T N 3.735 118.144 114.554 -0.241 0.000 2.791 208 T HA 0.392 4.741 4.350 -0.003 0.000 0.288 208 T C -0.483 174.069 174.700 -0.247 0.000 0.999 208 T CA -0.615 61.331 62.100 -0.255 0.000 0.952 208 T CB 0.376 69.115 68.868 -0.215 0.000 0.938 208 T HN 0.311 nan 8.240 nan 0.000 0.444 209 L N 4.727 125.734 121.223 -0.360 0.000 2.313 209 L HA 0.604 4.943 4.340 -0.003 0.000 0.282 209 L C -0.169 176.443 176.870 -0.430 0.000 1.092 209 L CA -0.389 54.111 54.840 -0.568 0.000 0.831 209 L CB 0.559 41.950 42.059 -1.114 0.000 1.159 209 L HN 0.539 nan 8.230 nan 0.000 0.442 210 I N 2.896 123.326 120.570 -0.233 0.000 2.802 210 I HA 0.374 4.543 4.170 -0.003 0.000 0.298 210 I C -1.542 174.667 176.117 0.154 0.000 1.176 210 I CA -0.422 60.857 61.300 -0.035 0.000 1.025 210 I CB 2.647 40.628 38.000 -0.031 0.000 1.243 210 I HN 0.676 nan 8.210 nan 0.000 0.424 211 D N 3.458 123.976 120.400 0.196 0.000 2.566 211 D HA 0.361 4.999 4.640 -0.003 0.000 0.254 211 D C -0.110 176.250 176.300 0.099 0.000 1.090 211 D CA -0.490 53.629 54.000 0.198 0.000 1.034 211 D CB 0.866 41.816 40.800 0.251 0.000 1.434 211 D HN 0.285 nan 8.370 nan 0.000 0.509 212 D N -0.412 120.029 120.400 0.068 0.000 2.097 212 D HA -0.114 4.525 4.640 -0.003 0.000 0.197 212 D C 1.056 177.375 176.300 0.033 0.000 0.984 212 D CA 1.111 55.134 54.000 0.039 0.000 0.826 212 D CB -0.140 40.675 40.800 0.024 0.000 0.973 212 D HN 0.398 nan 8.370 nan 0.000 0.460 213 D N 0.249 120.669 120.400 0.033 0.000 2.123 213 D HA -0.164 4.475 4.640 -0.003 0.000 0.196 213 D C 0.646 176.964 176.300 0.030 0.000 0.992 213 D CA 0.766 54.780 54.000 0.024 0.000 0.833 213 D CB -0.425 40.385 40.800 0.016 0.000 0.954 213 D HN 0.106 nan 8.370 nan 0.000 0.455 214 N N -0.102 118.627 118.700 0.048 0.000 2.727 214 N HA -0.123 4.615 4.740 -0.003 0.000 0.249 214 N C -2.389 173.137 175.510 0.027 0.000 1.048 214 N CA 0.284 53.359 53.050 0.042 0.000 0.714 214 N CB -0.356 38.150 38.487 0.031 0.000 0.959 214 N HN 0.196 nan 8.380 nan 0.000 0.544 215 P HA 0.279 nan 4.420 nan 0.000 0.274 215 P C -2.599 174.703 177.300 0.003 0.000 1.256 215 P CA -1.001 62.108 63.100 0.014 0.000 0.795 215 P CB -0.020 31.687 31.700 0.012 0.000 1.038 216 P HA 0.019 nan 4.420 nan 0.000 0.265 216 P C -0.558 176.684 177.300 -0.097 0.000 1.193 216 P CA 0.331 63.412 63.100 -0.032 0.000 0.765 216 P CB 0.161 31.880 31.700 0.032 0.000 0.823 217 V N 3.073 122.887 119.914 -0.167 0.000 2.350 217 V HA 0.131 4.250 4.120 -0.003 0.000 0.276 217 V C 1.238 177.150 176.094 -0.303 0.000 1.028 217 V CA 0.264 62.463 62.300 -0.168 0.000 0.860 217 V CB 0.891 32.632 31.823 -0.137 0.000 0.990 217 V HN 0.662 nan 8.190 nan 0.000 0.453 218 S N 3.540 119.116 115.700 -0.206 0.000 2.511 218 S HA 0.345 4.813 4.470 -0.003 0.000 0.214 218 S C -0.162 174.431 174.600 -0.011 0.000 0.997 218 S CA -0.057 58.005 58.200 -0.230 0.000 0.908 218 S CB 0.198 63.327 63.200 -0.118 0.000 0.803 218 S HN 0.573 nan 8.310 nan 0.000 0.504 219 F N 1.308 121.165 119.950 -0.155 0.000 2.688 219 F HA 0.561 5.087 4.527 -0.003 0.000 0.308 219 F C -1.870 173.892 175.800 -0.064 0.000 1.117 219 F CA -1.039 56.892 58.000 -0.115 0.000 0.976 219 F CB 1.758 40.694 39.000 -0.107 0.000 1.291 219 F HN 0.094 nan 8.300 nan 0.000 0.439 220 V N 1.734 121.049 119.914 -0.998 0.000 3.087 220 V HA 0.797 4.915 4.120 -0.003 0.000 0.306 220 V C -1.561 173.978 176.094 -0.925 0.000 1.187 220 V CA -0.950 60.932 62.300 -0.697 0.000 0.999 220 V CB 1.891 33.486 31.823 -0.379 0.000 1.049 220 V HN 0.992 nan 8.190 nan 0.000 0.431 221 K N 2.110 122.262 120.400 -0.413 0.000 2.569 221 K HA 0.567 4.886 4.320 -0.003 0.000 0.259 221 K C -1.684 174.999 176.600 0.139 0.000 0.932 221 K CA -0.659 55.503 56.287 -0.209 0.000 0.833 221 K CB 2.010 34.457 32.500 -0.088 0.000 1.340 221 K HN 0.639 nan 8.250 nan 0.000 0.429 222 F N 1.975 122.174 119.950 0.416 0.000 2.506 222 F HA 0.037 4.562 4.527 -0.003 0.000 0.351 222 F C 1.319 177.233 175.800 0.189 0.000 1.136 222 F CA 0.502 58.693 58.000 0.319 0.000 1.298 222 F CB 0.828 39.987 39.000 0.265 0.000 1.145 222 F HN 0.474 nan 8.300 nan 0.000 0.593 223 S N 2.886 118.654 115.700 0.114 0.000 2.576 223 S HA 0.114 4.583 4.470 -0.003 0.000 0.272 223 S C -1.864 172.612 174.600 -0.207 0.000 1.352 223 S CA -1.026 56.768 58.200 -0.677 0.000 1.021 223 S CB 0.825 63.716 63.200 -0.515 0.000 0.887 223 S HN 0.412 nan 8.310 nan 0.000 0.542 224 P HA -0.142 nan 4.420 nan 0.000 0.216 224 P C 0.973 178.256 177.300 -0.028 0.000 1.150 224 P CA 1.503 64.581 63.100 -0.038 0.000 0.843 224 P CB -0.225 31.465 31.700 -0.017 0.000 0.787 225 N N -1.491 117.173 118.700 -0.060 0.000 2.461 225 N HA 0.052 4.791 4.740 -0.003 0.000 0.188 225 N C 1.271 176.741 175.510 -0.067 0.000 1.134 225 N CA 0.967 53.984 53.050 -0.055 0.000 0.878 225 N CB -1.108 37.345 38.487 -0.058 0.000 0.972 225 N HN 0.174 nan 8.380 nan 0.000 0.456 226 G N 0.169 108.951 108.800 -0.030 0.000 2.184 226 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.264 226 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.264 226 G C 0.948 175.952 174.900 0.173 0.000 0.975 226 G CA 0.673 45.783 45.100 0.017 0.000 0.642 226 G HN 0.491 nan 8.290 nan 0.000 0.536 227 K N -1.149 119.208 120.400 -0.072 0.000 2.262 227 K HA 0.213 4.531 4.320 -0.003 0.000 0.200 227 K C 0.375 176.921 176.600 -0.090 0.000 1.049 227 K CA 0.745 56.882 56.287 -0.250 0.000 0.979 227 K CB 0.249 32.271 32.500 -0.797 0.000 0.773 227 K HN 0.486 nan 8.250 nan 0.000 0.474 228 Y N 0.039 120.573 120.300 0.389 0.000 2.587 228 Y HA 0.487 5.036 4.550 -0.003 0.000 0.337 228 Y C -0.061 176.084 175.900 0.408 0.000 1.065 228 Y CA -1.401 56.938 58.100 0.400 0.000 1.126 228 Y CB 1.159 39.818 38.460 0.332 0.000 1.279 228 Y HN -0.223 nan 8.280 nan 0.000 0.489 229 I N 2.659 123.557 120.570 0.546 0.000 2.447 229 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 229 I C -1.376 174.995 176.117 0.422 0.000 1.023 229 I CA -0.850 60.623 61.300 0.287 0.000 1.083 229 I CB 1.851 39.822 38.000 -0.047 0.000 1.245 229 I HN 0.316 nan 8.210 nan 0.000 0.434 230 L N 7.064 128.532 121.223 0.408 0.000 2.281 230 L HA 0.745 5.084 4.340 -0.003 0.000 0.285 230 L C -0.145 176.842 176.870 0.194 0.000 1.074 230 L CA 0.132 55.144 54.840 0.286 0.000 0.817 230 L CB 0.921 43.058 42.059 0.129 0.000 1.168 230 L HN 0.689 nan 8.230 nan 0.000 0.434 231 A N 4.838 127.794 122.820 0.226 0.000 2.343 231 A HA 0.886 5.204 4.320 -0.003 0.000 0.308 231 A C -0.655 177.031 177.584 0.169 0.000 1.092 231 A CA -0.199 51.944 52.037 0.177 0.000 0.751 231 A CB 1.148 20.291 19.000 0.238 0.000 1.203 231 A HN 0.999 nan 8.150 nan 0.000 0.452 232 A N 2.119 125.039 122.820 0.167 0.000 2.301 232 A HA 0.826 5.145 4.320 -0.003 0.000 0.312 232 A C 0.367 177.999 177.584 0.081 0.000 1.182 232 A CA 0.108 52.231 52.037 0.143 0.000 0.826 232 A CB 0.365 19.475 19.000 0.183 0.000 1.134 232 A HN 1.524 nan 8.150 nan 0.000 0.501 233 T N -0.190 114.402 114.554 0.064 0.000 2.907 233 T HA 0.537 4.886 4.350 -0.003 0.000 0.292 233 T C 0.155 174.860 174.700 0.008 0.000 1.043 233 T CA -0.672 61.442 62.100 0.023 0.000 1.003 233 T CB 1.023 69.912 68.868 0.036 0.000 1.084 233 T HN 0.371 nan 8.240 nan 0.000 0.483 234 L N 1.851 123.069 121.223 -0.009 0.000 2.801 234 L HA 0.186 4.525 4.340 -0.003 0.000 0.250 234 L C 0.467 177.327 176.870 -0.017 0.000 1.222 234 L CA 0.072 54.908 54.840 -0.007 0.000 1.054 234 L CB -0.716 41.347 42.059 0.007 0.000 1.330 234 L HN 0.763 nan 8.230 nan 0.000 0.426 235 D N -1.859 118.526 120.400 -0.024 0.000 2.772 235 D HA 0.012 4.650 4.640 -0.003 0.000 0.272 235 D C 0.096 176.355 176.300 -0.069 0.000 1.314 235 D CA -0.611 53.368 54.000 -0.035 0.000 0.835 235 D CB -0.197 40.591 40.800 -0.020 0.000 1.080 235 D HN 0.055 nan 8.370 nan 0.000 0.482 236 N N -0.158 118.468 118.700 -0.123 0.000 2.758 236 N HA -0.132 4.606 4.740 -0.003 0.000 0.248 236 N C -0.897 174.479 175.510 -0.222 0.000 1.076 236 N CA 1.042 53.916 53.050 -0.292 0.000 0.696 236 N CB -1.799 36.536 38.487 -0.253 0.000 0.979 236 N HN 0.357 nan 8.380 nan 0.000 0.550 237 T N 0.614 115.147 114.554 -0.035 0.000 2.912 237 T HA 0.655 5.003 4.350 -0.003 0.000 0.299 237 T C 0.166 174.938 174.700 0.119 0.000 1.052 237 T CA -0.534 61.611 62.100 0.075 0.000 0.996 237 T CB 2.389 71.259 68.868 0.003 0.000 1.070 237 T HN 0.076 nan 8.240 nan 0.000 0.465 238 L N 2.549 123.809 121.223 0.060 0.000 2.334 238 L HA 0.676 5.014 4.340 -0.003 0.000 0.273 238 L C -0.172 176.699 176.870 0.001 0.000 1.013 238 L CA -0.794 54.048 54.840 0.004 0.000 0.816 238 L CB 1.668 43.617 42.059 -0.183 0.000 1.278 238 L HN 0.398 nan 8.230 nan 0.000 0.431 239 K N 2.656 123.079 120.400 0.039 0.000 2.469 239 K HA 0.533 4.851 4.320 -0.003 0.000 0.254 239 K C -1.674 174.953 176.600 0.044 0.000 0.939 239 K CA -0.923 55.325 56.287 -0.065 0.000 0.812 239 K CB 2.948 35.335 32.500 -0.189 0.000 1.301 239 K HN 0.208 nan 8.250 nan 0.000 0.433 240 L N 2.735 123.937 121.223 -0.033 0.000 2.276 240 L HA 0.435 4.774 4.340 -0.003 0.000 0.286 240 L C -1.654 175.225 176.870 0.015 0.000 1.024 240 L CA -0.154 54.753 54.840 0.111 0.000 0.826 240 L CB 0.319 42.454 42.059 0.127 0.000 1.211 240 L HN 0.497 nan 8.230 nan 0.000 0.422 241 W N 3.574 124.962 121.300 0.147 0.000 2.376 241 W HA 0.314 4.972 4.660 -0.002 0.000 0.322 241 W C 0.240 176.929 176.519 0.283 0.000 1.160 241 W CA -0.309 57.130 57.345 0.157 0.000 1.218 241 W CB 0.901 30.445 29.460 0.139 0.000 1.205 241 W HN 0.437 nan 8.180 nan 0.000 0.559 242 D N 2.961 123.654 120.400 0.488 0.000 2.380 242 D HA -0.030 4.608 4.640 -0.003 0.000 0.230 242 D C 0.623 177.127 176.300 0.340 0.000 1.154 242 D CA -0.294 53.973 54.000 0.446 0.000 0.859 242 D CB 0.628 41.610 40.800 0.303 0.000 1.045 242 D HN 0.506 nan 8.370 nan 0.000 0.495 243 Y N 2.464 122.931 120.300 0.279 0.000 2.314 243 Y HA -0.034 4.514 4.550 -0.003 0.000 0.293 243 Y C 1.914 177.884 175.900 0.116 0.000 1.129 243 Y CA 0.555 58.753 58.100 0.163 0.000 1.201 243 Y CB -0.424 38.092 38.460 0.093 0.000 0.999 243 Y HN 0.185 nan 8.280 nan 0.000 0.541 244 S N 1.001 116.286 115.700 -0.692 0.000 2.356 244 S HA -0.171 4.298 4.470 -0.003 0.000 0.223 244 S C 1.697 176.230 174.600 -0.111 0.000 1.032 244 S CA 1.852 59.809 58.200 -0.406 0.000 1.005 244 S CB -0.279 62.660 63.200 -0.435 0.000 0.867 244 S HN 0.514 nan 8.310 nan 0.000 0.449 245 K N 0.499 120.872 120.400 -0.044 0.000 2.432 245 K HA 0.130 4.448 4.320 -0.003 0.000 0.196 245 K C 1.123 177.779 176.600 0.093 0.000 1.038 245 K CA 0.459 56.765 56.287 0.031 0.000 0.986 245 K CB -0.189 32.341 32.500 0.050 0.000 0.782 245 K HN 0.443 nan 8.250 nan 0.000 0.485 246 G N 3.033 111.922 108.800 0.148 0.000 2.295 246 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.287 246 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.287 246 G C -0.374 174.754 174.900 0.380 0.000 1.055 246 G CA 1.041 46.281 45.100 0.234 0.000 0.922 246 G HN 0.458 nan 8.290 nan 0.000 0.503 247 K N -1.813 118.822 120.400 0.392 0.000 2.508 247 K HA 0.641 4.959 4.320 -0.003 0.000 0.260 247 K C -0.331 176.240 176.600 -0.048 0.000 0.949 247 K CA -0.937 55.465 56.287 0.191 0.000 0.834 247 K CB 1.333 33.873 32.500 0.067 0.000 1.365 247 K HN 0.435 nan 8.250 nan 0.000 0.437 248 C N 4.279 123.279 119.300 -0.500 0.000 2.482 248 C HA 0.331 4.790 4.460 -0.003 0.000 0.378 248 C C 1.400 176.178 174.990 -0.353 0.000 1.284 248 C CA -0.607 57.980 59.018 -0.717 0.000 1.826 248 C CB -1.437 25.736 27.740 -0.944 0.000 2.473 248 C HN 0.887 nan 8.230 nan 0.000 0.562 249 L N 4.173 125.234 121.223 -0.270 0.000 2.253 249 L HA 0.264 4.602 4.340 -0.003 0.000 0.205 249 L C 0.847 177.575 176.870 -0.236 0.000 1.078 249 L CA 0.879 55.604 54.840 -0.192 0.000 0.805 249 L CB -0.431 41.535 42.059 -0.154 0.000 0.963 249 L HN 0.580 nan 8.230 nan 0.000 0.459 250 K N 0.586 120.800 120.400 -0.311 0.000 2.527 250 K HA 0.433 4.752 4.320 -0.003 0.000 0.260 250 K C -0.771 175.461 176.600 -0.614 0.000 0.937 250 K CA -0.268 55.749 56.287 -0.449 0.000 0.826 250 K CB 2.447 34.680 32.500 -0.444 0.000 1.359 250 K HN -0.056 nan 8.250 nan 0.000 0.434 251 T N -1.225 112.894 114.554 -0.725 0.000 2.887 251 T HA 0.740 5.089 4.350 -0.003 0.000 0.288 251 T C -0.933 173.188 174.700 -0.966 0.000 1.021 251 T CA -0.663 61.029 62.100 -0.679 0.000 1.000 251 T CB 0.751 69.405 68.868 -0.358 0.000 1.034 251 T HN 0.376 nan 8.240 nan 0.000 0.467 252 Y N 1.036 121.099 120.300 -0.395 0.000 2.361 252 Y HA 0.642 5.190 4.550 -0.003 0.000 0.337 252 Y C 0.786 176.458 175.900 -0.379 0.000 0.965 252 Y CA -0.810 56.874 58.100 -0.694 0.000 1.091 252 Y CB 2.319 39.826 38.460 -1.589 0.000 1.182 252 Y HN 1.117 nan 8.280 nan 0.000 0.450 253 T N -1.793 112.850 114.554 0.148 0.000 2.804 253 T HA 0.779 5.127 4.350 -0.003 0.000 0.290 253 T C 0.578 175.623 174.700 0.575 0.000 1.099 253 T CA -0.394 61.917 62.100 0.352 0.000 1.011 253 T CB 1.737 70.694 68.868 0.148 0.000 1.291 253 T HN 1.148 nan 8.240 nan 0.000 0.523 254 G N 0.454 109.473 108.800 0.364 0.000 2.316 254 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.203 254 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.203 254 G C 0.224 175.139 174.900 0.025 0.000 0.999 254 G CA 0.240 45.489 45.100 0.248 0.000 0.649 254 G HN 1.389 nan 8.290 nan 0.000 0.489 255 H N 0.734 119.561 119.070 -0.406 0.000 2.437 255 H HA 0.783 5.337 4.556 -0.002 0.000 0.338 255 H C -0.493 174.695 175.328 -0.234 0.000 1.495 255 H CA 0.211 55.779 56.048 -0.800 0.000 1.453 255 H CB 0.845 30.053 29.762 -0.923 0.000 1.707 255 H HN 0.307 nan 8.280 nan 0.000 0.655 256 K N 0.929 121.170 120.400 -0.265 0.000 2.413 256 K HA 0.304 4.623 4.320 -0.003 0.000 0.257 256 K C -1.343 175.166 176.600 -0.151 0.000 0.946 256 K CA -0.665 55.508 56.287 -0.191 0.000 0.823 256 K CB -0.209 32.272 32.500 -0.031 0.000 1.109 256 K HN 0.881 nan 8.250 nan 0.000 0.427 257 N N 2.962 121.548 118.700 -0.190 0.000 2.793 257 N HA 0.226 4.964 4.740 -0.003 0.000 0.251 257 N C -0.573 174.918 175.510 -0.032 0.000 1.308 257 N CA -0.233 52.785 53.050 -0.053 0.000 0.781 257 N CB 1.408 39.878 38.487 -0.028 0.000 1.439 257 N HN 0.803 nan 8.380 nan 0.000 0.562 258 E N 0.792 120.999 120.200 0.012 0.000 2.541 258 E HA 0.252 4.600 4.350 -0.003 0.000 0.219 258 E C 0.388 176.990 176.600 0.003 0.000 0.922 258 E CA 0.238 56.639 56.400 0.002 0.000 1.095 258 E CB 0.970 30.665 29.700 -0.009 0.000 1.112 258 E HN 0.357 nan 8.360 nan 0.000 0.516 259 K N -0.599 119.805 120.400 0.006 0.000 2.511 259 K HA 0.193 4.511 4.320 -0.003 0.000 0.209 259 K C -0.515 175.901 176.600 -0.307 0.000 1.301 259 K CA 0.158 56.341 56.287 -0.173 0.000 0.967 259 K CB 1.122 33.439 32.500 -0.305 0.000 1.109 259 K HN -0.088 nan 8.250 nan 0.000 0.561 260 Y N -0.583 119.779 120.300 0.104 0.000 2.576 260 Y HA 0.271 4.820 4.550 -0.002 0.000 0.346 260 Y C -0.314 175.647 175.900 0.102 0.000 1.018 260 Y CA -1.299 56.880 58.100 0.131 0.000 1.050 260 Y CB 1.416 39.933 38.460 0.095 0.000 1.280 260 Y HN -0.164 nan 8.280 nan 0.000 0.474 261 C N 4.237 123.734 119.300 0.328 0.000 2.218 261 C HA 0.433 4.891 4.460 -0.003 0.000 0.353 261 C C 0.287 175.283 174.990 0.011 0.000 1.070 261 C CA -0.812 58.308 59.018 0.170 0.000 1.497 261 C CB -2.524 25.418 27.740 0.336 0.000 1.951 261 C HN 0.429 nan 8.230 nan 0.000 0.493 262 I N 3.096 123.654 120.570 -0.021 0.000 2.365 262 I HA 0.308 4.476 4.170 -0.003 0.000 0.291 262 I C 0.090 175.983 176.117 -0.373 0.000 1.004 262 I CA -0.176 61.072 61.300 -0.087 0.000 1.311 262 I CB 0.762 38.777 38.000 0.025 0.000 1.401 262 I HN 0.405 nan 8.210 nan 0.000 0.491 263 F N 4.447 124.133 119.950 -0.439 0.000 2.429 263 F HA 0.472 4.998 4.527 -0.003 0.000 0.348 263 F C 0.780 176.148 175.800 -0.719 0.000 1.109 263 F CA 0.026 57.449 58.000 -0.962 0.000 1.232 263 F CB 0.788 39.480 39.000 -0.513 0.000 1.157 263 F HN 0.466 nan 8.300 nan 0.000 0.564 264 A N 3.125 125.502 122.820 -0.738 0.000 2.435 264 A HA 0.790 5.108 4.320 -0.003 0.000 0.296 264 A C -0.985 176.613 177.584 0.022 0.000 1.147 264 A CA -0.826 51.095 52.037 -0.194 0.000 0.775 264 A CB 1.572 20.509 19.000 -0.106 0.000 1.340 264 A HN 0.752 nan 8.150 nan 0.000 0.427 265 N N -0.681 118.032 118.700 0.021 0.000 2.494 265 N HA 0.451 5.189 4.740 -0.003 0.000 0.270 265 N C -1.935 173.571 175.510 -0.006 0.000 1.285 265 N CA -0.246 52.877 53.050 0.123 0.000 0.812 265 N CB 1.530 40.118 38.487 0.168 0.000 1.557 265 N HN 0.459 nan 8.380 nan 0.000 0.487 266 F N 0.829 120.882 119.950 0.172 0.000 2.391 266 F HA 0.242 4.767 4.527 -0.003 0.000 0.359 266 F C 1.185 177.084 175.800 0.166 0.000 1.122 266 F CA -0.384 57.711 58.000 0.158 0.000 1.120 266 F CB 1.267 40.370 39.000 0.172 0.000 1.142 266 F HN 0.186 nan 8.300 nan 0.000 0.483 267 S N 3.136 119.023 115.700 0.312 0.000 2.438 267 S HA 0.470 4.939 4.470 -0.003 0.000 0.293 267 S C 0.413 175.123 174.600 0.184 0.000 1.141 267 S CA -0.576 57.797 58.200 0.289 0.000 1.080 267 S CB 0.855 64.307 63.200 0.419 0.000 0.978 267 S HN 0.607 nan 8.310 nan 0.000 0.479 268 V N 2.585 122.593 119.914 0.156 0.000 3.451 268 V HA 0.197 4.316 4.120 -0.003 0.000 0.288 268 V C 1.622 177.747 176.094 0.051 0.000 1.502 268 V CA 0.623 62.971 62.300 0.080 0.000 1.026 268 V CB -0.548 31.340 31.823 0.108 0.000 0.840 268 V HN 0.827 nan 8.190 nan 0.000 0.437 269 T N -1.621 112.988 114.554 0.092 0.000 2.867 269 T HA 0.279 4.628 4.350 -0.003 0.000 0.268 269 T C 1.315 176.048 174.700 0.054 0.000 1.057 269 T CA 1.590 63.740 62.100 0.084 0.000 1.136 269 T CB -0.103 68.839 68.868 0.123 0.000 0.874 269 T HN 0.821 nan 8.240 nan 0.000 0.466 270 G N 0.762 109.589 108.800 0.045 0.000 3.054 270 G HA2 0.568 4.526 3.960 -0.003 0.000 0.201 270 G HA3 0.568 4.526 3.960 -0.003 0.000 0.201 270 G C 0.426 175.237 174.900 -0.148 0.000 1.694 270 G CA -0.213 44.896 45.100 0.015 0.000 0.742 270 G HN 0.583 nan 8.290 nan 0.000 0.790 271 G N 0.214 108.847 108.800 -0.278 0.000 2.594 271 G HA2 0.433 4.392 3.960 -0.003 0.000 0.243 271 G HA3 0.433 4.392 3.960 -0.003 0.000 0.243 271 G C -0.378 173.700 174.900 -1.371 0.000 1.229 271 G CA -0.331 44.183 45.100 -0.978 0.000 0.843 271 G HN 0.218 nan 8.290 nan 0.000 0.578 272 K N 1.377 121.136 120.400 -1.068 0.000 2.231 272 K HA 0.174 4.492 4.320 -0.003 0.000 0.275 272 K C -0.828 175.546 176.600 -0.376 0.000 1.105 272 K CA 0.053 56.020 56.287 -0.533 0.000 0.931 272 K CB 0.639 33.020 32.500 -0.197 0.000 1.296 272 K HN 0.548 nan 8.250 nan 0.000 0.446 273 W N 2.662 124.036 121.300 0.123 0.000 2.736 273 W HA 0.501 5.159 4.660 -0.004 0.000 0.355 273 W C 0.163 176.682 176.519 -0.001 0.000 1.102 273 W CA -1.243 56.149 57.345 0.079 0.000 1.164 273 W CB 0.920 30.430 29.460 0.084 0.000 1.422 273 W HN 0.092 nan 8.180 nan 0.000 0.572 274 I N 2.442 123.119 120.570 0.177 0.000 2.377 274 I HA 0.391 4.559 4.170 -0.003 0.000 0.293 274 I C -0.380 175.823 176.117 0.144 0.000 0.987 274 I CA -1.020 60.225 61.300 -0.092 0.000 1.185 274 I CB 1.104 38.722 38.000 -0.637 0.000 1.341 274 I HN 0.120 nan 8.210 nan 0.000 0.455 275 V N 4.927 124.883 119.914 0.070 0.000 2.604 275 V HA 0.625 4.743 4.120 -0.003 0.000 0.305 275 V C -0.064 176.072 176.094 0.071 0.000 1.043 275 V CA -0.415 61.923 62.300 0.064 0.000 0.888 275 V CB 2.058 33.877 31.823 -0.006 0.000 0.995 275 V HN 0.868 nan 8.190 nan 0.000 0.429 276 S N 2.258 118.025 115.700 0.113 0.000 2.579 276 S HA 0.798 5.267 4.470 -0.003 0.000 0.272 276 S C 0.092 174.729 174.600 0.062 0.000 1.141 276 S CA 0.099 58.348 58.200 0.081 0.000 0.843 276 S CB 1.846 65.123 63.200 0.128 0.000 1.122 276 S HN 1.128 nan 8.310 nan 0.000 0.468 277 G N 0.978 109.806 108.800 0.047 0.000 2.553 277 G HA2 0.576 4.535 3.960 -0.003 0.000 0.278 277 G HA3 0.576 4.535 3.960 -0.003 0.000 0.278 277 G C -0.370 174.617 174.900 0.146 0.000 1.349 277 G CA -0.049 45.090 45.100 0.065 0.000 1.037 277 G HN 1.057 nan 8.290 nan 0.000 0.508 278 S N -2.386 113.395 115.700 0.136 0.000 2.565 278 S HA 0.231 4.699 4.470 -0.003 0.000 0.274 278 S C 0.014 174.676 174.600 0.104 0.000 1.144 278 S CA -0.487 57.813 58.200 0.167 0.000 0.849 278 S CB 1.417 64.769 63.200 0.252 0.000 1.103 278 S HN 0.574 nan 8.310 nan 0.000 0.455 279 E N 0.867 121.124 120.200 0.096 0.000 2.502 279 E HA 0.005 4.353 4.350 -0.003 0.000 0.194 279 E C 0.093 176.742 176.600 0.082 0.000 1.062 279 E CA 0.523 56.974 56.400 0.086 0.000 0.867 279 E CB 0.012 29.797 29.700 0.141 0.000 0.888 279 E HN 0.605 nan 8.360 nan 0.000 0.510 280 D N -0.589 119.874 120.400 0.106 0.000 2.368 280 D HA -0.011 4.627 4.640 -0.003 0.000 0.218 280 D C -0.127 176.234 176.300 0.102 0.000 1.112 280 D CA -0.313 53.752 54.000 0.108 0.000 0.834 280 D CB 0.012 40.893 40.800 0.135 0.000 0.953 280 D HN -0.136 nan 8.370 nan 0.000 0.505 281 N N -0.734 118.020 118.700 0.090 0.000 2.925 281 N HA -0.146 4.592 4.740 -0.003 0.000 0.244 281 N C -0.755 174.816 175.510 0.102 0.000 1.000 281 N CA 0.474 53.573 53.050 0.082 0.000 0.895 281 N CB -1.710 36.827 38.487 0.083 0.000 1.119 281 N HN 0.401 nan 8.380 nan 0.000 0.569 282 L N 0.060 121.340 121.223 0.096 0.000 2.322 282 L HA 0.648 4.987 4.340 -0.003 0.000 0.269 282 L C 0.493 177.361 176.870 -0.002 0.000 1.012 282 L CA -1.175 53.660 54.840 -0.009 0.000 0.815 282 L CB 1.780 43.747 42.059 -0.153 0.000 1.295 282 L HN -0.236 nan 8.230 nan 0.000 0.438 283 V N 1.345 121.143 119.914 -0.193 0.000 2.465 283 V HA 0.255 4.374 4.120 -0.003 0.000 0.279 283 V C -0.776 175.085 176.094 -0.388 0.000 1.045 283 V CA -0.382 61.776 62.300 -0.236 0.000 0.938 283 V CB 0.964 32.523 31.823 -0.440 0.000 0.986 283 V HN 0.354 nan 8.190 nan 0.000 0.467 284 Y N 4.633 124.687 120.300 -0.410 0.000 2.387 284 Y HA 0.663 5.211 4.550 -0.002 0.000 0.336 284 Y C 0.242 175.711 175.900 -0.718 0.000 1.067 284 Y CA -0.771 56.907 58.100 -0.704 0.000 1.114 284 Y CB 1.644 39.468 38.460 -1.059 0.000 1.208 284 Y HN 0.421 nan 8.280 nan 0.000 0.458 285 I N 3.165 123.339 120.570 -0.662 0.000 2.478 285 I HA 0.276 4.444 4.170 -0.003 0.000 0.287 285 I C -1.099 174.777 176.117 -0.402 0.000 1.042 285 I CA -0.744 60.295 61.300 -0.436 0.000 1.067 285 I CB 1.439 39.131 38.000 -0.514 0.000 1.233 285 I HN 0.432 nan 8.210 nan 0.000 0.431 286 W N 3.824 125.072 121.300 -0.088 0.000 2.706 286 W HA 0.320 4.979 4.660 -0.002 0.000 0.346 286 W C 0.069 176.704 176.519 0.194 0.000 1.071 286 W CA -0.643 56.716 57.345 0.024 0.000 1.206 286 W CB 1.709 31.184 29.460 0.025 0.000 1.413 286 W HN 0.440 nan 8.180 nan 0.000 0.542 287 N N 2.733 121.749 118.700 0.526 0.000 2.475 287 N HA -0.019 4.719 4.740 -0.003 0.000 0.267 287 N C 0.739 176.518 175.510 0.448 0.000 1.169 287 N CA 0.143 53.536 53.050 0.572 0.000 0.947 287 N CB 1.197 39.953 38.487 0.449 0.000 1.061 287 N HN 0.551 nan 8.380 nan 0.000 0.466 288 L N 3.676 125.101 121.223 0.336 0.000 2.042 288 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 288 L C 1.983 179.042 176.870 0.315 0.000 1.076 288 L CA 1.393 56.401 54.840 0.281 0.000 0.749 288 L CB 0.011 42.174 42.059 0.173 0.000 0.893 288 L HN 0.601 nan 8.230 nan 0.000 0.432 289 Q N -0.901 119.021 119.800 0.204 0.000 2.089 289 Q HA -0.105 4.233 4.340 -0.003 0.000 0.195 289 Q C 2.262 178.330 176.000 0.114 0.000 0.963 289 Q CA 2.036 57.913 55.803 0.124 0.000 0.834 289 Q CB -0.608 28.180 28.738 0.084 0.000 0.906 289 Q HN 0.658 nan 8.270 nan 0.000 0.452 290 T N -2.014 112.635 114.554 0.159 0.000 3.067 290 T HA 0.053 4.402 4.350 -0.003 0.000 0.261 290 T C 0.651 175.436 174.700 0.141 0.000 1.110 290 T CA 0.670 62.847 62.100 0.129 0.000 1.113 290 T CB 0.102 69.055 68.868 0.141 0.000 0.917 290 T HN 0.354 nan 8.240 nan 0.000 0.499 291 K N 0.358 120.903 120.400 0.242 0.000 3.500 291 K HA -0.159 4.160 4.320 -0.003 0.000 0.313 291 K C -0.326 176.527 176.600 0.422 0.000 1.338 291 K CA 1.085 57.546 56.287 0.289 0.000 0.963 291 K CB -1.799 30.661 32.500 -0.067 0.000 1.267 291 K HN 0.617 nan 8.250 nan 0.000 0.448 292 E N 1.018 121.422 120.200 0.339 0.000 2.338 292 E HA 0.194 4.542 4.350 -0.003 0.000 0.272 292 E C 0.175 176.955 176.600 0.300 0.000 1.029 292 E CA -0.351 56.217 56.400 0.281 0.000 0.872 292 E CB 0.677 30.479 29.700 0.170 0.000 1.015 292 E HN 0.133 nan 8.360 nan 0.000 0.417 293 I N 3.260 123.924 120.570 0.156 0.000 2.598 293 I HA -0.107 4.062 4.170 -0.003 0.000 0.284 293 I C 1.367 177.397 176.117 -0.144 0.000 1.140 293 I CA 0.104 61.303 61.300 -0.169 0.000 1.420 293 I CB 0.504 38.354 38.000 -0.249 0.000 1.387 293 I HN 0.457 nan 8.210 nan 0.000 0.553 294 V N 1.976 121.749 119.914 -0.235 0.000 3.621 294 V HA 0.298 4.417 4.120 -0.003 0.000 0.263 294 V C 0.446 176.342 176.094 -0.330 0.000 1.272 294 V CA 0.298 62.444 62.300 -0.255 0.000 1.080 294 V CB -0.038 31.587 31.823 -0.331 0.000 0.816 294 V HN 0.855 nan 8.190 nan 0.000 0.451 295 Q N 0.114 119.667 119.800 -0.411 0.000 2.479 295 Q HA 0.515 4.853 4.340 -0.003 0.000 0.276 295 Q C -1.859 173.823 176.000 -0.530 0.000 0.989 295 Q CA -0.585 54.974 55.803 -0.405 0.000 0.864 295 Q CB 2.809 31.326 28.738 -0.368 0.000 1.444 295 Q HN 0.480 nan 8.270 nan 0.000 0.388 296 K N 2.758 122.849 120.400 -0.515 0.000 2.463 296 K HA 0.507 4.826 4.320 -0.003 0.000 0.255 296 K C -1.085 175.205 176.600 -0.516 0.000 0.942 296 K CA -0.456 55.435 56.287 -0.660 0.000 0.814 296 K CB 1.505 33.575 32.500 -0.715 0.000 1.122 296 K HN 0.411 nan 8.250 nan 0.000 0.425 297 L N 3.264 124.127 121.223 -0.600 0.000 2.257 297 L HA 0.350 4.688 4.340 -0.003 0.000 0.290 297 L C -0.059 176.565 176.870 -0.409 0.000 1.044 297 L CA -0.619 53.815 54.840 -0.678 0.000 0.810 297 L CB 1.035 42.252 42.059 -1.404 0.000 1.193 297 L HN 0.560 nan 8.230 nan 0.000 0.425 298 Q N 2.082 121.786 119.800 -0.160 0.000 2.271 298 Q HA 0.591 4.929 4.340 -0.003 0.000 0.258 298 Q C 0.375 176.490 176.000 0.191 0.000 0.936 298 Q CA 0.248 56.054 55.803 0.004 0.000 0.909 298 Q CB 1.767 30.489 28.738 -0.026 0.000 1.253 298 Q HN 0.842 nan 8.270 nan 0.000 0.440 299 G N 2.688 111.587 108.800 0.164 0.000 3.989 299 G HA2 -0.070 3.889 3.960 -0.003 0.000 0.183 299 G HA3 -0.070 3.889 3.960 -0.003 0.000 0.183 299 G C -0.241 174.664 174.900 0.008 0.000 0.892 299 G CA -0.446 44.708 45.100 0.090 0.000 0.914 299 G HN 0.642 nan 8.290 nan 0.000 0.347 300 H N 1.397 120.550 119.070 0.138 0.000 2.757 300 H HA 0.376 4.931 4.556 -0.002 0.000 0.370 300 H C 1.053 176.406 175.328 0.041 0.000 1.172 300 H CA 1.449 57.543 56.048 0.077 0.000 1.426 300 H CB 1.496 31.308 29.762 0.082 0.000 1.438 300 H HN 0.290 nan 8.280 nan 0.000 0.612 301 T N -1.521 113.138 114.554 0.176 0.000 3.182 301 T HA 0.192 4.540 4.350 -0.003 0.000 0.277 301 T C 0.060 174.799 174.700 0.064 0.000 1.013 301 T CA -0.476 61.679 62.100 0.091 0.000 0.900 301 T CB 0.339 69.243 68.868 0.061 0.000 1.098 301 T HN 0.443 nan 8.240 nan 0.000 0.543 302 D N -0.088 120.346 120.400 0.056 0.000 2.692 302 D HA 0.306 4.945 4.640 -0.003 0.000 0.303 302 D C -0.751 175.521 176.300 -0.047 0.000 1.278 302 D CA -0.647 53.352 54.000 -0.002 0.000 0.852 302 D CB 1.941 42.725 40.800 -0.028 0.000 1.375 302 D HN -0.048 nan 8.370 nan 0.000 0.453 303 V N 1.052 120.902 119.914 -0.105 0.000 2.681 303 V HA 0.013 4.131 4.120 -0.003 0.000 0.306 303 V C 0.417 176.396 176.094 -0.191 0.000 1.077 303 V CA 0.082 62.287 62.300 -0.158 0.000 1.224 303 V CB 0.619 32.227 31.823 -0.358 0.000 0.879 303 V HN 0.296 nan 8.190 nan 0.000 0.494 304 V N 7.441 127.274 119.914 -0.134 0.000 2.338 304 V HA 0.113 4.231 4.120 -0.003 0.000 0.255 304 V C 0.958 176.985 176.094 -0.112 0.000 1.082 304 V CA 0.097 62.292 62.300 -0.175 0.000 0.951 304 V CB 0.597 32.362 31.823 -0.098 0.000 1.102 304 V HN 0.828 nan 8.190 nan 0.000 0.489 305 I N 4.001 124.489 120.570 -0.137 0.000 2.876 305 I HA 0.091 4.259 4.170 -0.003 0.000 0.264 305 I C 1.058 177.230 176.117 0.091 0.000 1.204 305 I CA 1.087 62.354 61.300 -0.055 0.000 1.485 305 I CB 0.451 38.402 38.000 -0.082 0.000 1.103 305 I HN 0.582 nan 8.210 nan 0.000 0.446 306 S N -0.877 114.844 115.700 0.035 0.000 2.546 306 S HA 0.681 5.149 4.470 -0.003 0.000 0.272 306 S C -0.431 174.146 174.600 -0.037 0.000 1.140 306 S CA -0.194 58.037 58.200 0.052 0.000 0.920 306 S CB 0.870 64.010 63.200 -0.099 0.000 1.083 306 S HN 0.332 nan 8.310 nan 0.000 0.476 307 T N 1.048 115.582 114.554 -0.034 0.000 2.906 307 T HA 0.931 5.279 4.350 -0.003 0.000 0.295 307 T C -0.551 174.141 174.700 -0.014 0.000 1.061 307 T CA -0.723 61.368 62.100 -0.015 0.000 1.000 307 T CB 1.569 70.434 68.868 -0.005 0.000 1.103 307 T HN 1.194 nan 8.240 nan 0.000 0.486 308 A N 0.496 123.358 122.820 0.071 0.000 2.549 308 A HA 0.718 5.036 4.320 -0.003 0.000 0.297 308 A C -0.810 177.024 177.584 0.418 0.000 1.061 308 A CA -0.889 51.259 52.037 0.186 0.000 0.690 308 A CB 1.208 20.253 19.000 0.075 0.000 1.287 308 A HN 1.090 nan 8.150 nan 0.000 0.402 309 C N 1.958 121.508 119.300 0.416 0.000 2.379 309 C HA 0.547 5.005 4.460 -0.003 0.000 0.323 309 C C 0.362 175.460 174.990 0.179 0.000 1.262 309 C CA -0.553 58.662 59.018 0.329 0.000 1.581 309 C CB 0.411 28.300 27.740 0.247 0.000 2.221 309 C HN 0.926 nan 8.230 nan 0.000 0.497 310 H N 5.330 124.192 119.070 -0.346 0.000 2.897 310 H HA 0.047 4.602 4.556 -0.002 0.000 0.347 310 H C -1.294 173.884 175.328 -0.250 0.000 1.068 310 H CA -0.311 55.253 56.048 -0.807 0.000 1.426 310 H CB 1.389 30.621 29.762 -0.884 0.000 1.410 310 H HN 0.473 nan 8.280 nan 0.000 0.597 311 P HA -0.118 nan 4.420 nan 0.000 0.220 311 P C 0.984 178.292 177.300 0.013 0.000 1.148 311 P CA 1.938 64.936 63.100 -0.171 0.000 0.803 311 P CB 0.351 31.904 31.700 -0.245 0.000 0.782 312 T N -6.289 108.385 114.554 0.200 0.000 2.980 312 T HA 0.173 4.522 4.350 -0.003 0.000 0.252 312 T C 0.668 175.482 174.700 0.190 0.000 0.962 312 T CA -0.182 62.036 62.100 0.196 0.000 0.932 312 T CB 0.213 69.178 68.868 0.162 0.000 1.188 312 T HN -0.122 nan 8.240 nan 0.000 0.500 313 E N 2.342 122.682 120.200 0.234 0.000 2.222 313 E HA 0.406 4.755 4.350 -0.003 0.000 0.267 313 E C -0.712 175.926 176.600 0.063 0.000 0.963 313 E CA -0.744 55.663 56.400 0.012 0.000 0.837 313 E CB 0.848 30.430 29.700 -0.198 0.000 1.183 313 E HN 0.198 nan 8.360 nan 0.000 0.403 314 N N 1.884 120.629 118.700 0.076 0.000 2.971 314 N HA 0.191 4.929 4.740 -0.003 0.000 0.294 314 N C -0.474 175.193 175.510 0.262 0.000 1.210 314 N CA 0.294 53.450 53.050 0.176 0.000 1.157 314 N CB -0.242 38.283 38.487 0.064 0.000 1.450 314 N HN 0.287 nan 8.380 nan 0.000 0.527 315 I N 1.466 122.206 120.570 0.282 0.000 2.533 315 I HA 0.425 4.594 4.170 -0.003 0.000 0.290 315 I C -0.147 176.191 176.117 0.368 0.000 1.056 315 I CA -0.676 60.816 61.300 0.321 0.000 1.057 315 I CB 2.029 40.058 38.000 0.048 0.000 1.240 315 I HN -0.041 nan 8.210 nan 0.000 0.423 316 I N 4.858 125.691 120.570 0.438 0.000 2.441 316 I HA 0.620 4.788 4.170 -0.003 0.000 0.295 316 I C 0.106 176.543 176.117 0.534 0.000 0.994 316 I CA -0.509 61.002 61.300 0.352 0.000 1.144 316 I CB 1.973 39.925 38.000 -0.080 0.000 1.314 316 I HN 0.612 nan 8.210 nan 0.000 0.445 317 A N 4.608 127.715 122.820 0.478 0.000 2.305 317 A HA 0.809 5.127 4.320 -0.003 0.000 0.322 317 A C -0.304 177.396 177.584 0.193 0.000 1.187 317 A CA -0.394 51.791 52.037 0.246 0.000 0.825 317 A CB 0.993 19.895 19.000 -0.164 0.000 1.164 317 A HN 0.712 nan 8.150 nan 0.000 0.498 318 S N 0.437 116.300 115.700 0.272 0.000 2.570 318 S HA 0.908 5.377 4.470 -0.003 0.000 0.286 318 S C -0.529 174.160 174.600 0.148 0.000 1.099 318 S CA -0.101 58.246 58.200 0.245 0.000 0.913 318 S CB 1.840 65.336 63.200 0.493 0.000 1.085 318 S HN 2.142 nan 8.310 nan 0.000 0.480 319 A N 0.730 123.496 122.820 -0.090 0.000 2.539 319 A HA 0.991 5.310 4.320 -0.003 0.000 0.296 319 A C -0.508 176.861 177.584 -0.359 0.000 1.073 319 A CA -0.551 51.373 52.037 -0.189 0.000 0.700 319 A CB 1.327 20.255 19.000 -0.121 0.000 1.296 319 A HN 1.883 nan 8.150 nan 0.000 0.405 320 A N 0.822 123.442 122.820 -0.334 0.000 2.479 320 A HA 0.830 5.149 4.320 -0.003 0.000 0.296 320 A C -0.270 177.214 177.584 -0.165 0.000 1.121 320 A CA -0.624 51.226 52.037 -0.311 0.000 0.743 320 A CB 0.615 19.397 19.000 -0.364 0.000 1.323 320 A HN 0.881 nan 8.150 nan 0.000 0.415 321 L N -0.643 120.482 121.223 -0.163 0.000 2.859 321 L HA 0.276 4.614 4.340 -0.003 0.000 0.181 321 L C 1.899 178.730 176.870 -0.066 0.000 1.196 321 L CA -0.123 54.638 54.840 -0.132 0.000 1.062 321 L CB -0.080 41.858 42.059 -0.201 0.000 1.961 321 L HN 1.006 nan 8.230 nan 0.000 0.507 322 E N 0.246 120.421 120.200 -0.042 0.000 2.160 322 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 322 E C 1.536 178.137 176.600 0.002 0.000 0.991 322 E CA 1.364 57.757 56.400 -0.012 0.000 0.810 322 E CB 0.014 29.715 29.700 0.002 0.000 0.742 322 E HN 0.407 nan 8.360 nan 0.000 0.466 323 N N 0.339 119.041 118.700 0.003 0.000 2.521 323 N HA -0.069 4.670 4.740 -0.003 0.000 0.188 323 N C 0.672 176.197 175.510 0.024 0.000 1.146 323 N CA 0.854 53.913 53.050 0.015 0.000 0.893 323 N CB 0.245 38.743 38.487 0.018 0.000 0.975 323 N HN 0.317 nan 8.380 nan 0.000 0.451 324 D N 0.259 120.674 120.400 0.024 0.000 3.208 324 D HA 0.065 4.703 4.640 -0.003 0.000 0.281 324 D C 0.052 176.382 176.300 0.051 0.000 1.328 324 D CA 0.574 54.605 54.000 0.052 0.000 1.102 324 D CB 0.510 41.359 40.800 0.081 0.000 1.267 324 D HN -0.132 nan 8.370 nan 0.000 0.405 325 K N 0.289 120.709 120.400 0.033 0.000 3.407 325 K HA -0.135 4.184 4.320 -0.003 0.000 0.312 325 K C -0.116 176.530 176.600 0.076 0.000 1.302 325 K CA 1.059 57.374 56.287 0.046 0.000 0.931 325 K CB -2.343 30.195 32.500 0.062 0.000 1.257 325 K HN 0.481 nan 8.250 nan 0.000 0.454 326 T N -1.590 113.010 114.554 0.077 0.000 2.950 326 T HA 0.781 5.129 4.350 -0.003 0.000 0.288 326 T C 0.070 174.820 174.700 0.085 0.000 1.035 326 T CA -1.048 61.089 62.100 0.062 0.000 1.028 326 T CB 1.986 70.874 68.868 0.034 0.000 1.109 326 T HN 0.155 nan 8.240 nan 0.000 0.514 327 I N 0.902 121.443 120.570 -0.048 0.000 2.530 327 I HA 0.516 4.684 4.170 -0.003 0.000 0.297 327 I C 0.020 176.074 176.117 -0.104 0.000 1.011 327 I CA -0.875 60.380 61.300 -0.074 0.000 1.107 327 I CB 2.036 39.841 38.000 -0.325 0.000 1.285 327 I HN 0.545 nan 8.210 nan 0.000 0.436 328 K N 6.041 126.433 120.400 -0.014 0.000 2.371 328 K HA 0.688 5.007 4.320 -0.003 0.000 0.251 328 K C -1.447 175.021 176.600 -0.219 0.000 0.934 328 K CA -0.683 55.446 56.287 -0.263 0.000 0.798 328 K CB 2.496 34.664 32.500 -0.552 0.000 1.204 328 K HN 0.420 nan 8.250 nan 0.000 0.427 329 L N 2.683 123.737 121.223 -0.283 0.000 2.313 329 L HA 0.531 4.869 4.340 -0.003 0.000 0.283 329 L C -1.278 175.506 176.870 -0.142 0.000 1.013 329 L CA -0.783 54.052 54.840 -0.008 0.000 0.816 329 L CB 0.761 42.937 42.059 0.194 0.000 1.236 329 L HN 0.512 nan 8.230 nan 0.000 0.419 330 W N 2.898 124.300 121.300 0.170 0.000 2.736 330 W HA 0.678 5.336 4.660 -0.004 0.000 0.335 330 W C -0.266 176.447 176.519 0.323 0.000 1.059 330 W CA -0.731 56.728 57.345 0.191 0.000 1.226 330 W CB 1.656 31.221 29.460 0.174 0.000 1.416 330 W HN 0.243 nan 8.180 nan 0.000 0.505 331 K N 1.362 122.019 120.400 0.427 0.000 2.422 331 K HA 0.731 5.050 4.320 -0.003 0.000 0.251 331 K C -0.870 175.660 176.600 -0.117 0.000 0.933 331 K CA -0.506 55.904 56.287 0.206 0.000 0.798 331 K CB 2.149 34.714 32.500 0.108 0.000 1.238 331 K HN 0.384 nan 8.250 nan 0.000 0.428 332 S N 1.492 116.907 115.700 -0.474 0.000 2.599 332 S HA 0.288 4.756 4.470 -0.003 0.000 0.294 332 S C -0.192 174.240 174.600 -0.280 0.000 1.094 332 S CA -0.694 57.130 58.200 -0.627 0.000 0.931 332 S CB 1.323 63.680 63.200 -1.404 0.000 1.093 332 S HN 0.713 nan 8.310 nan 0.000 0.488 333 D N 0.860 121.150 120.400 -0.183 0.000 2.317 333 D HA 0.119 4.758 4.640 -0.003 0.000 0.211 333 D C 0.891 177.167 176.300 -0.040 0.000 0.966 333 D CA 0.805 54.754 54.000 -0.085 0.000 0.876 333 D CB -0.172 40.594 40.800 -0.056 0.000 0.927 333 D HN 0.629 nan 8.370 nan 0.000 0.519 334 C N 0.000 119.284 119.300 -0.027 0.000 2.653 334 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 334 C CA 0.000 59.074 59.018 0.094 0.000 1.963 334 C CB 0.000 27.817 27.740 0.129 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568