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 2pzk_1_B DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMRI LITGGAGCLG SNLIEHWLPQ GHEILVIDNF ATGKREVLPP DATA SEQUENCE VAGLSVIEGS VTDAGLLERA FDSFKPTHVV HSAAAYKDPD DWAEDAATNV DATA SEQUENCE QGSINVAKAA SKAGVKRLLN FQTALCYGRP ATVPIPIDSP TAPFTSYGIS DATA SEQUENCE KTAGEAFLMM SDVPVVSLRL ANVTGPRLAI GPIPTFYKRL KAGQKCFCSD DATA SEQUENCE TVRDFLDMSD FLAIADLSLQ EGRPTGVFNV STGEGHSIKE VFDVVLDYVG DATA SEQUENCE AXXXEPVPVV APGADDVPSV VLDPSKTETE FGWKAKVDFK DTITGQLAWY DATA SEQUENCE DKYGVTDIFS HLS 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.754 176.870 -0.194 0.000 1.165 -6 L CA 0.000 54.677 54.840 -0.271 0.000 0.813 -6 L CB 0.000 41.922 42.059 -0.229 0.000 0.961 -5 V N -0.540 119.261 119.914 -0.187 0.000 2.864 -5 V HA 0.826 4.945 4.120 -0.000 0.000 0.314 -5 V C -2.831 173.272 176.094 0.016 0.000 1.073 -5 V CA -2.280 59.985 62.300 -0.058 0.000 0.956 -5 V CB 1.253 33.039 31.823 -0.061 0.000 1.023 -5 V HN 0.491 nan 8.190 nan 0.000 0.435 -4 P HA 0.201 nan 4.420 nan 0.000 0.268 -4 P C -0.426 176.887 177.300 0.022 0.000 1.204 -4 P CA -0.001 63.082 63.100 -0.029 0.000 0.768 -4 P CB 0.333 32.014 31.700 -0.031 0.000 0.842 -3 R N 2.087 122.591 120.500 0.007 0.000 2.502 -3 R HA 0.246 4.586 4.340 -0.000 0.000 0.292 -3 R C 1.628 177.944 176.300 0.028 0.000 0.998 -3 R CA 1.468 57.574 56.100 0.010 0.000 1.056 -3 R CB -0.696 29.604 30.300 -0.000 0.000 0.939 -3 R HN 0.871 nan 8.270 nan 0.000 0.411 -2 G N 1.477 110.297 108.800 0.035 0.000 2.212 -2 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.266 -2 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.266 -2 G C 0.318 175.254 174.900 0.060 0.000 0.978 -2 G CA 0.615 45.739 45.100 0.041 0.000 0.632 -2 G HN 0.733 nan 8.290 nan 0.000 0.537 -1 S N -1.039 114.710 115.700 0.081 0.000 2.949 -1 S HA 0.416 4.886 4.470 -0.000 0.000 0.246 -1 S C -0.218 174.473 174.600 0.152 0.000 0.899 -1 S CA 0.361 58.616 58.200 0.091 0.000 1.091 -1 S CB 0.036 63.275 63.200 0.065 0.000 1.199 -1 S HN 1.001 nan 8.310 nan 0.000 0.507 0 H N 2.512 121.619 119.070 0.062 0.000 2.964 0 H HA 0.461 5.017 4.556 -0.000 0.000 0.328 0 H C -0.042 175.345 175.328 0.099 0.000 1.030 0 H CA 0.639 56.748 56.048 0.102 0.000 1.445 0 H CB 0.375 30.152 29.762 0.025 0.000 1.449 0 H HN 0.436 nan 8.280 nan 0.000 0.581 1 M N 5.089 124.512 119.600 -0.296 0.000 2.436 1 M HA 0.385 4.865 4.480 -0.000 0.000 0.331 1 M C -0.129 175.864 176.300 -0.512 0.000 1.135 1 M CA -0.562 54.470 55.300 -0.446 0.000 0.987 1 M CB 2.047 34.146 32.600 -0.835 0.000 1.687 1 M HN 0.552 nan 8.290 nan 0.000 0.445 2 R N 3.113 123.459 120.500 -0.257 0.000 2.215 2 R HA 0.545 4.885 4.340 -0.000 0.000 0.337 2 R C -1.076 175.271 176.300 0.078 0.000 1.010 2 R CA -0.203 55.802 56.100 -0.159 0.000 0.871 2 R CB 0.371 30.425 30.300 -0.410 0.000 1.134 2 R HN 0.621 nan 8.270 nan 0.000 0.477 3 I N 4.412 125.077 120.570 0.158 0.000 2.330 3 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 3 I C -0.113 176.057 176.117 0.090 0.000 1.001 3 I CA -0.702 60.621 61.300 0.038 0.000 1.193 3 I CB 1.354 39.222 38.000 -0.220 0.000 1.345 3 I HN 0.382 nan 8.210 nan 0.000 0.461 4 L N 7.985 129.229 121.223 0.034 0.000 2.260 4 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 4 L C -0.584 176.235 176.870 -0.086 0.000 1.057 4 L CA -0.226 54.502 54.840 -0.187 0.000 0.811 4 L CB 0.404 42.239 42.059 -0.374 0.000 1.184 4 L HN 0.540 nan 8.230 nan 0.000 0.429 5 I N 4.618 125.143 120.570 -0.075 0.000 2.390 5 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 5 I C 0.426 176.548 176.117 0.008 0.000 1.016 5 I CA -0.559 60.758 61.300 0.029 0.000 1.151 5 I CB 1.523 39.587 38.000 0.108 0.000 1.293 5 I HN 0.543 nan 8.210 nan 0.000 0.458 6 T N 1.512 116.099 114.554 0.055 0.000 2.907 6 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 6 T C 1.179 175.882 174.700 0.005 0.000 1.017 6 T CA 0.251 62.378 62.100 0.045 0.000 1.118 6 T CB 1.449 70.420 68.868 0.171 0.000 0.948 6 T HN 1.037 nan 8.240 nan 0.000 0.531 7 G N 1.693 110.465 108.800 -0.046 0.000 2.198 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 7 G C 0.978 175.867 174.900 -0.018 0.000 1.025 7 G CA 0.207 45.276 45.100 -0.053 0.000 0.769 7 G HN 1.461 nan 8.290 nan 0.000 0.507 8 G N -0.339 108.448 108.800 -0.022 0.000 2.559 8 G HA2 0.286 4.246 3.960 -0.000 0.000 0.216 8 G HA3 0.286 4.246 3.960 -0.000 0.000 0.216 8 G C 1.565 176.479 174.900 0.022 0.000 1.126 8 G CA 1.668 46.782 45.100 0.024 0.000 0.778 8 G HN 1.559 nan 8.290 nan 0.000 0.543 9 A N 0.093 122.901 122.820 -0.021 0.000 2.251 9 A HA 0.556 4.876 4.320 -0.000 0.000 0.209 9 A C 1.610 179.220 177.584 0.043 0.000 1.187 9 A CA 0.732 52.794 52.037 0.041 0.000 0.823 9 A CB -0.108 18.932 19.000 0.068 0.000 0.846 9 A HN 0.464 nan 8.150 nan 0.000 0.486 10 G N -1.840 106.969 108.800 0.016 0.000 2.553 10 G HA2 0.220 4.180 3.960 -0.000 0.000 0.278 10 G HA3 0.220 4.180 3.960 -0.000 0.000 0.278 10 G C 1.202 176.098 174.900 -0.006 0.000 1.349 10 G CA 0.265 45.376 45.100 0.019 0.000 1.037 10 G HN 0.339 nan 8.290 nan 0.000 0.508 11 C N -1.140 118.136 119.300 -0.040 0.000 2.442 11 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 11 C C 2.914 177.816 174.990 -0.146 0.000 1.237 11 C CA 1.038 59.994 59.018 -0.102 0.000 1.722 11 C CB -1.122 26.532 27.740 -0.143 0.000 2.056 11 C HN 0.460 nan 8.230 nan 0.000 0.469 12 L N 1.604 122.711 121.223 -0.195 0.000 2.027 12 L HA 0.099 4.439 4.340 -0.000 0.000 0.206 12 L C 2.845 179.695 176.870 -0.034 0.000 1.074 12 L CA 2.311 56.995 54.840 -0.260 0.000 0.745 12 L CB -1.867 39.913 42.059 -0.465 0.000 0.898 12 L HN 0.541 nan 8.230 nan 0.000 0.433 13 G N -0.900 107.927 108.800 0.044 0.000 2.476 13 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 13 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 13 G C 1.754 176.699 174.900 0.074 0.000 1.164 13 G CA 1.456 46.621 45.100 0.109 0.000 0.768 13 G HN 0.527 nan 8.290 nan 0.000 0.560 14 S N 0.699 116.421 115.700 0.037 0.000 2.383 14 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 14 S C 2.079 176.696 174.600 0.029 0.000 1.026 14 S CA 1.282 59.507 58.200 0.041 0.000 0.981 14 S CB -0.470 62.749 63.200 0.032 0.000 0.818 14 S HN 0.372 nan 8.310 nan 0.000 0.472 15 N N 1.440 120.132 118.700 -0.013 0.000 2.166 15 N HA -0.016 4.723 4.740 -0.000 0.000 0.186 15 N C 1.505 176.983 175.510 -0.054 0.000 1.019 15 N CA 1.086 54.116 53.050 -0.034 0.000 0.856 15 N CB -0.394 38.037 38.487 -0.092 0.000 0.993 15 N HN 0.290 nan 8.380 nan 0.000 0.426 16 L N 1.331 122.508 121.223 -0.076 0.000 2.109 16 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 16 L C 2.253 179.043 176.870 -0.133 0.000 1.086 16 L CA 0.862 55.523 54.840 -0.298 0.000 0.760 16 L CB -1.063 40.802 42.059 -0.324 0.000 0.910 16 L HN 0.109 nan 8.230 nan 0.000 0.437 17 I N -0.355 120.266 120.570 0.085 0.000 2.226 17 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 17 I C 2.263 178.468 176.117 0.147 0.000 1.100 17 I CA 1.139 62.549 61.300 0.184 0.000 1.374 17 I CB -0.191 37.899 38.000 0.150 0.000 1.057 17 I HN 0.314 nan 8.210 nan 0.000 0.413 18 E N -0.588 119.672 120.200 0.100 0.000 2.265 18 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 18 E C 1.854 178.518 176.600 0.106 0.000 0.996 18 E CA 1.110 57.574 56.400 0.106 0.000 0.832 18 E CB -0.100 29.670 29.700 0.117 0.000 0.756 18 E HN 0.554 nan 8.360 nan 0.000 0.491 19 H N -1.215 117.819 119.070 -0.060 0.000 2.399 19 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 19 H C 1.363 176.706 175.328 0.025 0.000 1.048 19 H CA 1.067 57.042 56.048 -0.122 0.000 1.370 19 H CB 0.115 29.662 29.762 -0.359 0.000 1.428 19 H HN 0.123 nan 8.280 nan 0.000 0.534 20 W N -0.265 121.050 121.300 0.025 0.000 2.630 20 W HA 0.082 4.742 4.660 -0.000 0.000 0.271 20 W C 1.887 178.462 176.519 0.093 0.000 1.244 20 W CA 0.005 57.380 57.345 0.050 0.000 1.353 20 W CB -0.732 28.795 29.460 0.111 0.000 1.080 20 W HN 0.272 nan 8.180 nan 0.000 0.594 21 L N 1.331 122.734 121.223 0.300 0.000 2.056 21 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 21 L C -0.615 176.322 176.870 0.113 0.000 1.078 21 L CA 2.009 56.968 54.840 0.198 0.000 0.749 21 L CB -1.788 40.368 42.059 0.162 0.000 0.901 21 L HN -0.264 nan 8.230 nan 0.000 0.433 22 P HA -0.145 nan 4.420 nan 0.000 0.225 22 P C 1.057 178.362 177.300 0.008 0.000 1.148 22 P CA 1.107 64.233 63.100 0.043 0.000 0.779 22 P CB -0.048 31.674 31.700 0.038 0.000 0.780 23 Q N -1.670 118.126 119.800 -0.006 0.000 2.451 23 Q HA 0.170 4.510 4.340 -0.000 0.000 0.206 23 Q C 1.302 177.182 176.000 -0.199 0.000 0.947 23 Q CA 0.771 56.514 55.803 -0.099 0.000 0.937 23 Q CB -0.153 28.524 28.738 -0.102 0.000 1.025 23 Q HN 0.258 nan 8.270 nan 0.000 0.511 24 G N 0.413 109.144 108.800 -0.115 0.000 2.179 24 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 24 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 24 G C -0.059 174.850 174.900 0.016 0.000 0.990 24 G CA -0.442 44.622 45.100 -0.059 0.000 0.646 24 G HN 0.346 nan 8.290 nan 0.000 0.517 25 H N 0.726 119.846 119.070 0.084 0.000 2.790 25 H HA 0.434 4.989 4.556 -0.000 0.000 0.358 25 H C 0.453 175.801 175.328 0.035 0.000 1.103 25 H CA 0.485 56.486 56.048 -0.079 0.000 1.426 25 H CB 1.222 30.855 29.762 -0.215 0.000 1.424 25 H HN 0.381 nan 8.280 nan 0.000 0.599 26 E N 1.977 122.248 120.200 0.118 0.000 2.200 26 E HA 0.335 4.685 4.350 -0.000 0.000 0.283 26 E C -0.752 176.016 176.600 0.279 0.000 1.015 26 E CA -0.342 56.195 56.400 0.228 0.000 0.819 26 E CB 0.351 30.206 29.700 0.259 0.000 1.081 26 E HN 0.385 nan 8.360 nan 0.000 0.397 27 I N 4.781 125.493 120.570 0.236 0.000 2.465 27 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 27 I C -1.124 174.912 176.117 -0.135 0.000 1.014 27 I CA -1.245 60.120 61.300 0.108 0.000 1.093 27 I CB 1.545 39.614 38.000 0.115 0.000 1.267 27 I HN 0.420 nan 8.210 nan 0.000 0.431 28 L N 8.049 128.947 121.223 -0.541 0.000 2.325 28 L HA 0.603 4.942 4.340 -0.000 0.000 0.281 28 L C -0.918 175.724 176.870 -0.380 0.000 1.004 28 L CA -0.368 54.060 54.840 -0.686 0.000 0.823 28 L CB 1.637 42.809 42.059 -1.478 0.000 1.236 28 L HN 0.298 nan 8.230 nan 0.000 0.415 29 V N 6.425 126.212 119.914 -0.211 0.000 2.539 29 V HA 0.493 4.613 4.120 -0.000 0.000 0.292 29 V C 0.099 176.112 176.094 -0.136 0.000 1.045 29 V CA -0.362 61.861 62.300 -0.128 0.000 0.945 29 V CB 1.648 33.439 31.823 -0.053 0.000 0.993 29 V HN 0.626 nan 8.190 nan 0.000 0.464 30 I N 4.042 124.537 120.570 -0.125 0.000 2.418 30 I HA 0.533 4.703 4.170 -0.000 0.000 0.287 30 I C -0.750 175.264 176.117 -0.172 0.000 1.008 30 I CA -0.100 61.129 61.300 -0.119 0.000 1.104 30 I CB 1.648 39.606 38.000 -0.071 0.000 1.264 30 I HN 0.580 nan 8.210 nan 0.000 0.438 31 D N 4.367 124.588 120.400 -0.300 0.000 2.736 31 D HA 0.180 4.820 4.640 -0.000 0.000 0.223 31 D C -0.442 175.483 176.300 -0.625 0.000 1.231 31 D CA -0.307 53.378 54.000 -0.525 0.000 0.818 31 D CB 2.163 42.462 40.800 -0.835 0.000 1.587 31 D HN 0.594 nan 8.370 nan 0.000 0.463 32 N N 1.851 120.284 118.700 -0.445 0.000 2.205 32 N HA 0.010 4.750 4.740 -0.000 0.000 0.201 32 N C 0.419 175.890 175.510 -0.065 0.000 1.128 32 N CA -0.109 52.829 53.050 -0.187 0.000 0.867 32 N CB -0.302 38.141 38.487 -0.074 0.000 0.996 32 N HN 0.459 nan 8.380 nan 0.000 0.503 33 F N -0.667 119.273 119.950 -0.016 0.000 3.084 33 F HA -0.301 4.226 4.527 -0.000 0.000 0.286 33 F C 1.676 177.454 175.800 -0.037 0.000 0.855 33 F CA 0.265 58.252 58.000 -0.021 0.000 1.091 33 F CB -2.036 36.954 39.000 -0.017 0.000 1.177 33 F HN 0.285 nan 8.300 nan 0.000 0.542 34 A N -0.137 122.689 122.820 0.011 0.000 1.908 34 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 34 A C 2.144 179.692 177.584 -0.060 0.000 1.181 34 A CA 2.682 54.695 52.037 -0.039 0.000 0.627 34 A CB -0.545 18.394 19.000 -0.101 0.000 0.818 34 A HN 0.707 nan 8.150 nan 0.000 0.445 35 T N -4.942 109.578 114.554 -0.057 0.000 2.992 35 T HA 0.411 4.761 4.350 -0.000 0.000 0.255 35 T C 1.009 175.732 174.700 0.038 0.000 0.938 35 T CA 0.544 62.620 62.100 -0.040 0.000 0.895 35 T CB -0.319 68.486 68.868 -0.105 0.000 1.221 35 T HN 0.558 nan 8.240 nan 0.000 0.512 36 G N 1.557 110.392 108.800 0.058 0.000 2.616 36 G HA2 0.551 4.511 3.960 -0.000 0.000 0.268 36 G HA3 0.551 4.511 3.960 -0.000 0.000 0.268 36 G C -0.820 174.224 174.900 0.239 0.000 1.213 36 G CA -0.538 44.628 45.100 0.109 0.000 0.926 36 G HN 0.158 nan 8.290 nan 0.000 0.523 37 K N -0.103 120.437 120.400 0.234 0.000 2.345 37 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 37 K C 1.176 177.887 176.600 0.184 0.000 0.934 37 K CA -0.771 55.623 56.287 0.179 0.000 0.801 37 K CB 2.471 35.025 32.500 0.090 0.000 1.137 37 K HN 0.519 nan 8.250 nan 0.000 0.424 38 R N 1.092 121.579 120.500 -0.022 0.000 2.120 38 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 38 R C 0.983 177.257 176.300 -0.044 0.000 1.123 38 R CA 1.447 57.448 56.100 -0.165 0.000 0.975 38 R CB 0.159 30.198 30.300 -0.436 0.000 0.866 38 R HN 0.560 nan 8.270 nan 0.000 0.446 39 E N 0.321 120.499 120.200 -0.037 0.000 2.265 39 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 39 E C 1.729 178.312 176.600 -0.028 0.000 0.996 39 E CA 1.205 57.582 56.400 -0.038 0.000 0.832 39 E CB 0.024 29.703 29.700 -0.035 0.000 0.756 39 E HN 0.311 nan 8.360 nan 0.000 0.491 40 V N -1.663 118.259 119.914 0.014 0.000 3.623 40 V HA 0.140 4.259 4.120 -0.000 0.000 0.271 40 V C 0.603 176.717 176.094 0.032 0.000 1.248 40 V CA 0.379 62.688 62.300 0.015 0.000 1.156 40 V CB -0.458 31.390 31.823 0.040 0.000 0.870 40 V HN 0.084 nan 8.190 nan 0.000 0.453 41 L N 3.444 124.694 121.223 0.044 0.000 2.581 41 L HA 0.482 4.822 4.340 -0.000 0.000 0.241 41 L C -2.247 174.638 176.870 0.025 0.000 1.265 41 L CA -1.459 53.414 54.840 0.056 0.000 0.954 41 L CB 0.958 43.084 42.059 0.112 0.000 1.269 41 L HN 0.167 nan 8.230 nan 0.000 0.475 42 P HA 0.153 nan 4.420 nan 0.000 0.272 42 P C -2.468 174.836 177.300 0.007 0.000 1.223 42 P CA -1.224 61.871 63.100 -0.009 0.000 0.784 42 P CB -0.044 31.642 31.700 -0.023 0.000 0.923 43 P HA 0.048 nan 4.420 nan 0.000 0.256 43 P C -0.117 177.193 177.300 0.016 0.000 1.688 43 P CA 0.098 63.205 63.100 0.011 0.000 1.162 43 P CB -0.210 31.493 31.700 0.005 0.000 1.870 44 V N 0.139 120.068 119.914 0.026 0.000 2.994 44 V HA 0.877 4.997 4.120 -0.000 0.000 0.318 44 V C 0.191 176.310 176.094 0.042 0.000 1.085 44 V CA -1.690 60.629 62.300 0.031 0.000 0.998 44 V CB 1.438 33.281 31.823 0.034 0.000 1.063 44 V HN 0.388 nan 8.190 nan 0.000 0.447 45 A N 1.318 124.164 122.820 0.043 0.000 2.462 45 A HA 0.584 4.904 4.320 -0.000 0.000 0.243 45 A C 1.529 179.154 177.584 0.069 0.000 1.076 45 A CA 0.561 52.629 52.037 0.051 0.000 0.773 45 A CB -0.392 18.633 19.000 0.042 0.000 1.010 45 A HN 2.800 nan 8.150 nan 0.000 0.493 46 G N -0.130 108.722 108.800 0.086 0.000 2.234 46 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.260 46 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.260 46 G C -0.006 174.969 174.900 0.124 0.000 0.987 46 G CA 0.617 45.789 45.100 0.120 0.000 0.625 46 G HN 1.684 nan 8.290 nan 0.000 0.532 47 L N 2.213 123.490 121.223 0.091 0.000 2.319 47 L HA 0.831 5.171 4.340 -0.000 0.000 0.281 47 L C -0.087 176.808 176.870 0.042 0.000 1.005 47 L CA -0.677 54.204 54.840 0.068 0.000 0.828 47 L CB 1.861 43.960 42.059 0.066 0.000 1.227 47 L HN 0.095 nan 8.230 nan 0.000 0.415 48 S N 3.325 119.027 115.700 0.004 0.000 2.578 48 S HA 0.859 5.329 4.470 -0.000 0.000 0.301 48 S C -0.916 173.655 174.600 -0.049 0.000 1.091 48 S CA -0.643 57.545 58.200 -0.020 0.000 1.032 48 S CB 2.058 65.238 63.200 -0.033 0.000 1.064 48 S HN 0.390 nan 8.310 nan 0.000 0.508 49 V N 2.840 122.747 119.914 -0.010 0.000 2.525 49 V HA 0.462 4.581 4.120 -0.000 0.000 0.299 49 V C -0.878 175.233 176.094 0.029 0.000 1.034 49 V CA -0.471 61.841 62.300 0.020 0.000 0.863 49 V CB 1.366 33.250 31.823 0.101 0.000 0.999 49 V HN 0.783 nan 8.190 nan 0.000 0.423 50 I N 3.447 124.017 120.570 -0.001 0.000 2.339 50 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 50 I C 0.374 176.518 176.117 0.046 0.000 0.994 50 I CA -0.325 60.985 61.300 0.017 0.000 1.191 50 I CB 1.678 39.666 38.000 -0.020 0.000 1.343 50 I HN 0.711 nan 8.210 nan 0.000 0.458 51 E N 6.090 126.364 120.200 0.123 0.000 2.003 51 E HA 0.528 4.877 4.350 -0.000 0.000 0.279 51 E C -0.141 176.505 176.600 0.076 0.000 1.132 51 E CA -0.166 56.346 56.400 0.186 0.000 0.888 51 E CB 0.471 30.371 29.700 0.333 0.000 1.056 51 E HN 0.830 nan 8.360 nan 0.000 0.399 52 G N 1.940 110.742 108.800 0.004 0.000 2.488 52 G HA2 0.325 4.285 3.960 -0.000 0.000 0.301 52 G HA3 0.325 4.285 3.960 -0.000 0.000 0.301 52 G C -1.464 173.421 174.900 -0.025 0.000 1.339 52 G CA -0.548 44.553 45.100 0.002 0.000 0.803 52 G HN 0.359 nan 8.290 nan 0.000 0.482 53 S N -1.338 114.360 115.700 -0.003 0.000 2.513 53 S HA 0.468 4.938 4.470 -0.000 0.000 0.299 53 S C 1.462 176.076 174.600 0.023 0.000 1.087 53 S CA 0.077 58.277 58.200 -0.001 0.000 1.012 53 S CB 1.561 64.763 63.200 0.003 0.000 1.044 53 S HN 1.717 nan 8.310 nan 0.000 0.485 54 V N 2.432 122.370 119.914 0.040 0.000 2.913 54 V HA -0.016 4.104 4.120 -0.000 0.000 0.260 54 V C 2.157 178.275 176.094 0.040 0.000 1.098 54 V CA 2.111 64.453 62.300 0.070 0.000 1.121 54 V CB -2.030 29.879 31.823 0.142 0.000 0.714 54 V HN 0.997 nan 8.190 nan 0.000 0.487 55 T N -2.548 112.022 114.554 0.027 0.000 3.035 55 T HA -0.097 4.252 4.350 -0.000 0.000 0.268 55 T C 0.930 175.631 174.700 0.002 0.000 1.109 55 T CA 0.990 63.096 62.100 0.009 0.000 1.119 55 T CB -0.535 68.339 68.868 0.009 0.000 0.900 55 T HN 0.534 nan 8.240 nan 0.000 0.503 56 D N 1.332 121.739 120.400 0.011 0.000 2.468 56 D HA 0.516 5.156 4.640 -0.000 0.000 0.218 56 D C 1.230 177.538 176.300 0.012 0.000 1.155 56 D CA -0.108 53.899 54.000 0.010 0.000 0.924 56 D CB 0.775 41.585 40.800 0.017 0.000 1.029 56 D HN 0.284 nan 8.370 nan 0.000 0.515 57 A N 2.865 125.682 122.820 -0.004 0.000 2.019 57 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 57 A C 1.981 179.563 177.584 -0.002 0.000 1.164 57 A CA 1.493 53.520 52.037 -0.016 0.000 0.644 57 A CB -0.248 18.728 19.000 -0.040 0.000 0.805 57 A HN 0.562 nan 8.150 nan 0.000 0.449 58 G N -0.486 108.319 108.800 0.007 0.000 2.426 58 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.214 58 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.214 58 G C 1.496 176.418 174.900 0.037 0.000 1.156 58 G CA 0.749 45.859 45.100 0.017 0.000 0.802 58 G HN 0.473 nan 8.290 nan 0.000 0.534 59 L N 0.148 121.395 121.223 0.039 0.000 2.079 59 L HA 0.024 4.363 4.340 -0.000 0.000 0.210 59 L C 2.686 179.609 176.870 0.088 0.000 1.081 59 L CA 1.142 56.013 54.840 0.051 0.000 0.752 59 L CB -0.111 41.972 42.059 0.040 0.000 0.896 59 L HN 0.169 nan 8.230 nan 0.000 0.433 60 L N -0.824 120.464 121.223 0.109 0.000 2.056 60 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 60 L C 2.827 179.869 176.870 0.285 0.000 1.078 60 L CA 1.600 56.574 54.840 0.222 0.000 0.749 60 L CB -0.607 41.550 42.059 0.163 0.000 0.901 60 L HN 0.286 nan 8.230 nan 0.000 0.433 61 E N 0.284 120.557 120.200 0.120 0.000 2.077 61 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 61 E C 2.248 178.935 176.600 0.144 0.000 0.989 61 E CA 1.354 57.810 56.400 0.093 0.000 0.800 61 E CB -0.113 29.599 29.700 0.019 0.000 0.746 61 E HN 0.417 nan 8.360 nan 0.000 0.452 62 R N -0.418 120.150 120.500 0.114 0.000 2.096 62 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 62 R C 2.599 178.972 176.300 0.121 0.000 1.127 62 R CA 1.448 57.608 56.100 0.099 0.000 0.968 62 R CB -0.438 29.903 30.300 0.068 0.000 0.861 62 R HN 0.394 nan 8.270 nan 0.000 0.440 63 A N -0.032 122.873 122.820 0.141 0.000 1.872 63 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 63 A C 1.853 179.502 177.584 0.109 0.000 1.187 63 A CA 0.997 53.087 52.037 0.090 0.000 0.614 63 A CB -0.558 18.455 19.000 0.022 0.000 0.826 63 A HN 0.224 nan 8.150 nan 0.000 0.442 64 F N 0.316 120.313 119.950 0.078 0.000 2.216 64 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 64 F C 2.234 178.085 175.800 0.085 0.000 1.085 64 F CA 1.640 59.698 58.000 0.096 0.000 1.326 64 F CB -0.116 38.914 39.000 0.050 0.000 1.027 64 F HN 0.307 nan 8.300 nan 0.000 0.497 65 D N -0.444 120.098 120.400 0.237 0.000 2.137 65 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 65 D C 2.331 178.697 176.300 0.109 0.000 0.970 65 D CA 1.513 55.599 54.000 0.143 0.000 0.837 65 D CB 0.107 40.969 40.800 0.104 0.000 0.981 65 D HN 0.336 nan 8.370 nan 0.000 0.475 66 S N -0.311 115.461 115.700 0.119 0.000 2.387 66 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 66 S C 1.931 176.612 174.600 0.134 0.000 1.026 66 S CA 0.385 58.650 58.200 0.108 0.000 0.972 66 S CB -0.642 62.619 63.200 0.103 0.000 0.814 66 S HN 0.275 nan 8.310 nan 0.000 0.477 67 F N 2.083 122.027 119.950 -0.011 0.000 2.387 67 F HA 0.361 4.888 4.527 -0.000 0.000 0.294 67 F C 0.653 176.437 175.800 -0.027 0.000 1.093 67 F CA 0.326 58.304 58.000 -0.036 0.000 1.420 67 F CB -0.207 38.737 39.000 -0.092 0.000 1.086 67 F HN 0.035 nan 8.300 nan 0.000 0.531 68 K N 1.052 121.436 120.400 -0.028 0.000 3.393 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.272 68 K C -2.518 173.967 176.600 -0.193 0.000 1.004 68 K CA 0.251 56.488 56.287 -0.085 0.000 0.764 68 K CB -1.942 30.498 32.500 -0.100 0.000 1.373 68 K HN 0.252 nan 8.250 nan 0.000 0.458 69 P HA -0.060 nan 4.420 nan 0.000 0.269 69 P C 0.933 178.221 177.300 -0.020 0.000 1.209 69 P CA 0.270 63.358 63.100 -0.020 0.000 0.776 69 P CB 0.993 32.779 31.700 0.143 0.000 0.876 70 T N -1.016 113.524 114.554 -0.023 0.000 3.035 70 T HA 0.043 4.393 4.350 -0.000 0.000 0.259 70 T C 0.317 174.872 174.700 -0.242 0.000 1.078 70 T CA 0.808 62.868 62.100 -0.066 0.000 1.132 70 T CB -0.455 68.451 68.868 0.062 0.000 0.900 70 T HN 0.499 nan 8.240 nan 0.000 0.480 71 H N -0.878 118.149 119.070 -0.071 0.000 2.895 71 H HA 0.755 5.311 4.556 -0.000 0.000 0.373 71 H C -1.441 173.863 175.328 -0.040 0.000 1.174 71 H CA -0.794 55.206 56.048 -0.081 0.000 1.144 71 H CB 2.271 31.918 29.762 -0.193 0.000 1.793 71 H HN 0.024 nan 8.280 nan 0.000 0.551 72 V N 2.508 122.481 119.914 0.099 0.000 2.531 72 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 72 V C -0.780 175.358 176.094 0.073 0.000 1.034 72 V CA -0.766 61.589 62.300 0.091 0.000 0.865 72 V CB 2.049 33.968 31.823 0.161 0.000 0.995 72 V HN 0.518 nan 8.190 nan 0.000 0.424 73 V N 4.006 123.967 119.914 0.079 0.000 2.334 73 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 73 V C -0.425 175.718 176.094 0.082 0.000 1.016 73 V CA -0.675 61.663 62.300 0.063 0.000 0.832 73 V CB 1.246 33.190 31.823 0.201 0.000 0.999 73 V HN 0.905 nan 8.190 nan 0.000 0.439 74 H N 3.334 122.339 119.070 -0.109 0.000 2.872 74 H HA 0.368 4.924 4.556 -0.000 0.000 0.273 74 H C 0.703 175.998 175.328 -0.055 0.000 1.205 74 H CA 0.240 56.254 56.048 -0.057 0.000 1.342 74 H CB 1.205 30.938 29.762 -0.050 0.000 1.469 74 H HN 0.593 nan 8.280 nan 0.000 0.487 75 S N 2.976 118.578 115.700 -0.165 0.000 2.701 75 S HA 0.415 4.885 4.470 -0.000 0.000 0.242 75 S C 0.197 174.751 174.600 -0.078 0.000 1.025 75 S CA 0.036 58.243 58.200 0.012 0.000 1.016 75 S CB -0.100 63.260 63.200 0.265 0.000 0.977 75 S HN 0.758 nan 8.310 nan 0.000 0.546 76 A N 1.620 124.284 122.820 -0.259 0.000 2.409 76 A HA 0.789 5.109 4.320 -0.000 0.000 0.267 76 A C 0.190 177.717 177.584 -0.095 0.000 1.127 76 A CA 0.066 52.023 52.037 -0.132 0.000 0.795 76 A CB 0.234 19.192 19.000 -0.069 0.000 1.061 76 A HN 0.717 nan 8.150 nan 0.000 0.502 77 A N 1.620 124.467 122.820 0.046 0.000 2.549 77 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 77 A C -0.280 177.392 177.584 0.147 0.000 1.061 77 A CA 0.058 52.188 52.037 0.155 0.000 0.690 77 A CB 1.250 20.427 19.000 0.295 0.000 1.287 77 A HN 2.240 nan 8.150 nan 0.000 0.402 78 A N 0.503 123.392 122.820 0.116 0.000 2.324 78 A HA 0.804 5.124 4.320 -0.000 0.000 0.330 78 A C -0.400 177.148 177.584 -0.061 0.000 1.165 78 A CA 0.086 52.094 52.037 -0.048 0.000 0.813 78 A CB 0.324 19.301 19.000 -0.037 0.000 1.197 78 A HN 2.073 nan 8.150 nan 0.000 0.484 79 Y N 0.719 120.852 120.300 -0.277 0.000 2.690 79 Y HA 0.119 4.669 4.550 -0.000 0.000 0.306 79 Y C 1.353 177.093 175.900 -0.268 0.000 0.927 79 Y CA 0.225 58.036 58.100 -0.481 0.000 1.039 79 Y CB -0.366 37.353 38.460 -1.234 0.000 1.437 79 Y HN 0.572 nan 8.280 nan 0.000 0.585 80 K N 0.865 120.939 120.400 -0.542 0.000 2.147 80 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 80 K C -0.215 176.322 176.600 -0.105 0.000 1.049 80 K CA 1.738 57.838 56.287 -0.311 0.000 0.936 80 K CB -0.001 32.269 32.500 -0.383 0.000 0.722 80 K HN 0.198 nan 8.250 nan 0.000 0.446 81 D N 1.408 121.757 120.400 -0.085 0.000 2.454 81 D HA 0.208 4.848 4.640 -0.000 0.000 0.225 81 D C -2.023 174.304 176.300 0.046 0.000 1.081 81 D CA -2.848 51.141 54.000 -0.019 0.000 0.864 81 D CB 1.780 42.561 40.800 -0.032 0.000 1.040 81 D HN -0.110 nan 8.370 nan 0.000 0.517 82 P HA -0.058 nan 4.420 nan 0.000 0.221 82 P C 0.360 177.813 177.300 0.255 0.000 1.145 82 P CA 0.794 63.991 63.100 0.161 0.000 0.795 82 P CB 0.426 32.211 31.700 0.142 0.000 0.775 83 D N -1.683 118.790 120.400 0.122 0.000 2.350 83 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 83 D C 0.347 176.522 176.300 -0.208 0.000 1.031 83 D CA 0.624 54.599 54.000 -0.041 0.000 0.861 83 D CB -0.258 40.477 40.800 -0.109 0.000 0.926 83 D HN 0.129 nan 8.370 nan 0.000 0.520 84 D N 0.318 120.712 120.400 -0.011 0.000 2.631 84 D HA -0.017 4.623 4.640 -0.000 0.000 0.227 84 D C 0.781 177.175 176.300 0.158 0.000 1.146 84 D CA -0.536 53.456 54.000 -0.013 0.000 1.009 84 D CB -0.143 40.651 40.800 -0.010 0.000 1.057 84 D HN -0.003 nan 8.370 nan 0.000 0.509 85 W N 1.854 123.166 121.300 0.021 0.000 2.374 85 W HA -0.080 4.580 4.660 -0.000 0.000 0.288 85 W C 2.089 178.625 176.519 0.028 0.000 1.218 85 W CA 0.663 58.027 57.345 0.032 0.000 1.245 85 W CB -1.381 28.099 29.460 0.034 0.000 1.126 85 W HN 0.411 nan 8.180 nan 0.000 0.545 86 A N 0.248 123.202 122.820 0.222 0.000 1.930 86 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 86 A C 1.988 179.630 177.584 0.095 0.000 1.175 86 A CA 2.094 54.210 52.037 0.132 0.000 0.627 86 A CB -0.635 18.405 19.000 0.068 0.000 0.815 86 A HN 0.216 nan 8.150 nan 0.000 0.443 87 E N 0.591 120.838 120.200 0.078 0.000 2.072 87 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 87 E C 1.329 177.972 176.600 0.071 0.000 0.982 87 E CA 1.486 57.916 56.400 0.051 0.000 0.803 87 E CB -0.286 29.425 29.700 0.017 0.000 0.755 87 E HN 0.508 nan 8.360 nan 0.000 0.453 88 D N 0.343 120.809 120.400 0.109 0.000 2.106 88 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 88 D C 1.807 178.182 176.300 0.125 0.000 0.997 88 D CA 1.931 56.011 54.000 0.134 0.000 0.834 88 D CB -0.670 40.237 40.800 0.178 0.000 0.956 88 D HN 0.333 nan 8.370 nan 0.000 0.448 89 A N 0.854 123.746 122.820 0.121 0.000 1.902 89 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 89 A C 2.299 179.926 177.584 0.072 0.000 1.181 89 A CA 2.444 54.539 52.037 0.097 0.000 0.623 89 A CB -0.782 18.279 19.000 0.101 0.000 0.818 89 A HN 0.252 nan 8.150 nan 0.000 0.443 90 A N -1.267 121.591 122.820 0.063 0.000 1.873 90 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 90 A C 2.340 179.951 177.584 0.044 0.000 1.186 90 A CA 2.264 54.325 52.037 0.040 0.000 0.616 90 A CB -1.162 17.857 19.000 0.032 0.000 0.823 90 A HN 0.419 nan 8.150 nan 0.000 0.442 91 T N 0.597 115.186 114.554 0.059 0.000 2.732 91 T HA -0.087 4.262 4.350 -0.000 0.000 0.261 91 T C 1.790 176.556 174.700 0.110 0.000 1.040 91 T CA 1.480 63.623 62.100 0.072 0.000 1.145 91 T CB -0.340 68.563 68.868 0.058 0.000 0.866 91 T HN 0.489 nan 8.240 nan 0.000 0.427 92 N N 0.702 119.477 118.700 0.124 0.000 2.300 92 N HA 0.023 4.763 4.740 -0.000 0.000 0.179 92 N C 1.851 177.444 175.510 0.139 0.000 1.016 92 N CA 0.602 53.745 53.050 0.156 0.000 0.876 92 N CB -0.299 38.292 38.487 0.173 0.000 0.979 92 N HN 0.243 nan 8.380 nan 0.000 0.432 93 V N 0.992 120.967 119.914 0.102 0.000 2.391 93 V HA -0.002 4.118 4.120 -0.000 0.000 0.237 93 V C 2.269 178.353 176.094 -0.017 0.000 1.046 93 V CA 0.885 63.234 62.300 0.083 0.000 1.053 93 V CB -0.496 31.384 31.823 0.094 0.000 0.704 93 V HN 0.083 nan 8.190 nan 0.000 0.475 94 Q N 0.741 120.520 119.800 -0.035 0.000 2.124 94 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 94 Q C 2.323 178.284 176.000 -0.065 0.000 0.977 94 Q CA 1.910 57.661 55.803 -0.087 0.000 0.850 94 Q CB -0.787 27.918 28.738 -0.055 0.000 0.901 94 Q HN 0.687 nan 8.270 nan 0.000 0.429 95 G N 0.109 108.911 108.800 0.004 0.000 2.422 95 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 95 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 95 G C 1.667 176.561 174.900 -0.010 0.000 1.146 95 G CA 0.980 46.103 45.100 0.038 0.000 0.769 95 G HN 0.305 nan 8.290 nan 0.000 0.547 96 S N 0.464 116.164 115.700 0.000 0.000 2.368 96 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 96 S C 2.263 176.755 174.600 -0.180 0.000 1.030 96 S CA 0.840 58.952 58.200 -0.147 0.000 0.999 96 S CB -0.208 63.014 63.200 0.037 0.000 0.844 96 S HN 0.381 nan 8.310 nan 0.000 0.459 97 I N 2.093 122.560 120.570 -0.173 0.000 2.179 97 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 97 I C 2.121 178.117 176.117 -0.202 0.000 1.088 97 I CA 0.919 62.075 61.300 -0.240 0.000 1.357 97 I CB -0.460 37.286 38.000 -0.423 0.000 1.051 97 I HN 0.238 nan 8.210 nan 0.000 0.409 98 N N 0.621 119.216 118.700 -0.173 0.000 2.084 98 N HA -0.141 4.598 4.740 -0.000 0.000 0.190 98 N C 1.932 177.321 175.510 -0.201 0.000 1.030 98 N CA 1.244 54.200 53.050 -0.157 0.000 0.849 98 N CB -0.669 37.761 38.487 -0.096 0.000 1.012 98 N HN 0.153 nan 8.380 nan 0.000 0.423 99 V N 1.709 121.506 119.914 -0.196 0.000 2.332 99 V HA -0.223 3.896 4.120 -0.000 0.000 0.248 99 V C 2.441 178.378 176.094 -0.262 0.000 1.055 99 V CA 1.838 64.012 62.300 -0.210 0.000 1.038 99 V CB -1.039 30.633 31.823 -0.251 0.000 0.651 99 V HN 0.314 nan 8.190 nan 0.000 0.450 100 A N -0.311 122.374 122.820 -0.225 0.000 1.883 100 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 100 A C 2.303 179.777 177.584 -0.184 0.000 1.186 100 A CA 1.791 53.728 52.037 -0.167 0.000 0.624 100 A CB -0.445 18.491 19.000 -0.108 0.000 0.822 100 A HN 0.412 nan 8.150 nan 0.000 0.444 101 K N -0.179 120.102 120.400 -0.199 0.000 2.057 101 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 101 K C 2.255 178.691 176.600 -0.273 0.000 1.049 101 K CA 1.383 57.554 56.287 -0.192 0.000 0.931 101 K CB -0.814 31.586 32.500 -0.167 0.000 0.714 101 K HN 0.464 nan 8.250 nan 0.000 0.440 102 A N 1.333 123.890 122.820 -0.438 0.000 1.930 102 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 102 A C 2.409 179.500 177.584 -0.822 0.000 1.175 102 A CA 1.808 53.408 52.037 -0.728 0.000 0.627 102 A CB -0.528 17.797 19.000 -1.126 0.000 0.815 102 A HN 0.279 nan 8.150 nan 0.000 0.443 103 A N -0.639 121.782 122.820 -0.665 0.000 1.902 103 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 103 A C 2.495 180.011 177.584 -0.113 0.000 1.181 103 A CA 2.218 54.127 52.037 -0.212 0.000 0.623 103 A CB -0.963 18.015 19.000 -0.037 0.000 0.818 103 A HN 0.578 nan 8.150 nan 0.000 0.443 104 S N -0.555 115.062 115.700 -0.137 0.000 2.356 104 S HA -0.207 4.262 4.470 -0.000 0.000 0.223 104 S C 2.134 176.688 174.600 -0.077 0.000 1.032 104 S CA 1.928 60.076 58.200 -0.087 0.000 1.005 104 S CB -0.324 62.827 63.200 -0.082 0.000 0.867 104 S HN 0.604 nan 8.310 nan 0.000 0.449 105 K N 0.570 120.907 120.400 -0.105 0.000 2.026 105 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 105 K C 1.963 178.539 176.600 -0.040 0.000 1.048 105 K CA 1.313 57.554 56.287 -0.077 0.000 0.929 105 K CB -0.514 31.927 32.500 -0.098 0.000 0.713 105 K HN 0.401 nan 8.250 nan 0.000 0.439 106 A N 0.185 122.988 122.820 -0.028 0.000 2.209 106 A HA 0.121 4.440 4.320 -0.000 0.000 0.212 106 A C 1.243 178.855 177.584 0.046 0.000 1.158 106 A CA 0.984 53.058 52.037 0.061 0.000 0.742 106 A CB -0.631 18.506 19.000 0.228 0.000 0.790 106 A HN 0.610 nan 8.150 nan 0.000 0.472 107 G N -0.498 108.306 108.800 0.008 0.000 2.198 107 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.257 107 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.257 107 G C 0.408 175.296 174.900 -0.020 0.000 1.042 107 G CA 0.606 45.700 45.100 -0.010 0.000 0.791 107 G HN 1.866 nan 8.290 nan 0.000 0.502 108 V N -1.928 117.984 119.914 -0.004 0.000 2.843 108 V HA 0.479 4.599 4.120 -0.000 0.000 0.305 108 V C 1.559 177.582 176.094 -0.120 0.000 1.065 108 V CA 0.986 63.259 62.300 -0.046 0.000 1.116 108 V CB 1.006 32.844 31.823 0.025 0.000 0.968 108 V HN 0.358 nan 8.190 nan 0.000 0.487 109 K N 3.126 123.375 120.400 -0.253 0.000 2.062 109 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 109 K C 0.391 176.861 176.600 -0.216 0.000 1.051 109 K CA 1.008 57.134 56.287 -0.268 0.000 0.941 109 K CB 0.007 32.261 32.500 -0.410 0.000 0.719 109 K HN 0.663 nan 8.250 nan 0.000 0.440 110 R N 0.201 120.537 120.500 -0.274 0.000 2.651 110 R HA 0.398 4.738 4.340 -0.000 0.000 0.278 110 R C -1.399 174.890 176.300 -0.018 0.000 1.010 110 R CA -0.608 55.445 56.100 -0.078 0.000 0.896 110 R CB 1.736 32.061 30.300 0.042 0.000 1.211 110 R HN 0.022 nan 8.270 nan 0.000 0.456 111 L N 2.780 124.013 121.223 0.017 0.000 2.385 111 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 111 L C -1.478 175.402 176.870 0.015 0.000 0.990 111 L CA -1.116 53.738 54.840 0.025 0.000 0.821 111 L CB 1.806 43.874 42.059 0.015 0.000 1.279 111 L HN 0.458 nan 8.230 nan 0.000 0.412 112 L N 4.843 126.054 121.223 -0.020 0.000 2.333 112 L HA 0.579 4.919 4.340 -0.000 0.000 0.280 112 L C -1.021 175.684 176.870 -0.275 0.000 1.004 112 L CA 0.016 54.789 54.840 -0.111 0.000 0.820 112 L CB 1.571 43.573 42.059 -0.096 0.000 1.247 112 L HN 0.707 nan 8.230 nan 0.000 0.416 113 N N 3.234 121.763 118.700 -0.284 0.000 2.272 113 N HA 0.670 5.410 4.740 -0.000 0.000 0.305 113 N C -1.739 173.549 175.510 -0.370 0.000 1.103 113 N CA -0.363 52.516 53.050 -0.286 0.000 0.791 113 N CB 1.205 39.682 38.487 -0.017 0.000 1.356 113 N HN 0.295 nan 8.380 nan 0.000 0.486 114 F N 0.883 120.884 119.950 0.084 0.000 2.458 114 F HA 0.453 4.980 4.527 -0.000 0.000 0.336 114 F C 0.222 176.023 175.800 0.001 0.000 1.114 114 F CA -0.722 57.308 58.000 0.050 0.000 0.987 114 F CB 1.732 40.763 39.000 0.051 0.000 1.130 114 F HN 0.370 nan 8.300 nan 0.000 0.458 115 Q N 1.277 121.180 119.800 0.171 0.000 2.337 115 Q HA 0.373 4.712 4.340 -0.000 0.000 0.266 115 Q C -0.422 175.546 176.000 -0.054 0.000 1.023 115 Q CA -0.557 55.253 55.803 0.012 0.000 0.829 115 Q CB 1.978 30.695 28.738 -0.036 0.000 1.306 115 Q HN 0.692 nan 8.270 nan 0.000 0.449 116 T N 2.170 116.619 114.554 -0.175 0.000 2.884 116 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 116 T C 0.939 175.506 174.700 -0.221 0.000 0.998 116 T CA 0.353 62.310 62.100 -0.238 0.000 1.124 116 T CB 0.555 69.133 68.868 -0.482 0.000 0.931 116 T HN 0.713 nan 8.240 nan 0.000 0.531 117 A N 4.826 127.573 122.820 -0.121 0.000 2.178 117 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 117 A C 2.218 179.769 177.584 -0.055 0.000 1.157 117 A CA 1.012 53.045 52.037 -0.006 0.000 0.689 117 A CB -0.707 18.345 19.000 0.086 0.000 0.787 117 A HN 0.911 nan 8.150 nan 0.000 0.465 118 L N -0.117 120.993 121.223 -0.188 0.000 2.261 118 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 118 L C 2.840 179.554 176.870 -0.260 0.000 1.114 118 L CA 1.184 55.880 54.840 -0.240 0.000 0.777 118 L CB -1.030 40.824 42.059 -0.343 0.000 0.910 118 L HN 0.807 nan 8.230 nan 0.000 0.440 119 C N -1.453 117.653 119.300 -0.323 0.000 2.403 119 C HA -0.217 4.243 4.460 -0.000 0.000 0.279 119 C C 2.421 177.227 174.990 -0.307 0.000 1.269 119 C CA 0.177 58.979 59.018 -0.360 0.000 1.774 119 C CB -1.513 25.952 27.740 -0.458 0.000 1.993 119 C HN 0.476 nan 8.230 nan 0.000 0.496 120 Y N 2.549 122.805 120.300 -0.073 0.000 2.561 120 Y HA 0.334 4.884 4.550 -0.000 0.000 0.291 120 Y C 2.258 178.166 175.900 0.014 0.000 1.141 120 Y CA 0.762 58.844 58.100 -0.030 0.000 1.303 120 Y CB -1.116 37.329 38.460 -0.026 0.000 1.015 120 Y HN 0.653 nan 8.280 nan 0.000 0.547 121 G N 0.865 109.742 108.800 0.128 0.000 2.634 121 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.309 121 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.309 121 G C 0.138 175.235 174.900 0.328 0.000 1.265 121 G CA 0.112 45.361 45.100 0.249 0.000 0.998 121 G HN 0.346 nan 8.290 nan 0.000 0.551 122 R N 2.286 122.986 120.500 0.333 0.000 2.248 122 R HA 0.388 4.728 4.340 -0.000 0.000 0.337 122 R C -1.890 174.469 176.300 0.098 0.000 1.106 122 R CA -0.954 55.249 56.100 0.171 0.000 0.959 122 R CB 0.910 31.247 30.300 0.063 0.000 1.075 122 R HN 0.412 nan 8.270 nan 0.000 0.480 123 P HA 0.143 nan 4.420 nan 0.000 0.281 123 P C -0.276 177.022 177.300 -0.003 0.000 1.249 123 P CA -0.300 62.813 63.100 0.022 0.000 0.810 123 P CB 1.590 33.263 31.700 -0.044 0.000 1.008 124 A N 1.658 124.469 122.820 -0.014 0.000 2.030 124 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 124 A C 0.805 178.370 177.584 -0.031 0.000 1.164 124 A CA 1.046 53.072 52.037 -0.018 0.000 0.697 124 A CB -0.444 18.549 19.000 -0.013 0.000 0.827 124 A HN 0.582 nan 8.150 nan 0.000 0.457 125 T N 0.385 114.909 114.554 -0.049 0.000 2.840 125 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 125 T C -1.053 173.595 174.700 -0.086 0.000 0.991 125 T CA -0.304 61.761 62.100 -0.060 0.000 0.964 125 T CB 1.634 70.467 68.868 -0.059 0.000 0.954 125 T HN -0.009 nan 8.240 nan 0.000 0.438 126 V N 4.713 124.584 119.914 -0.072 0.000 2.588 126 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 126 V C -2.224 173.830 176.094 -0.067 0.000 1.042 126 V CA -2.046 60.205 62.300 -0.081 0.000 0.877 126 V CB 1.391 33.174 31.823 -0.067 0.000 0.996 126 V HN 0.718 nan 8.190 nan 0.000 0.425 127 P HA 0.258 nan 4.420 nan 0.000 0.264 127 P C -0.184 177.046 177.300 -0.117 0.000 1.193 127 P CA -0.113 62.936 63.100 -0.084 0.000 0.763 127 P CB 0.237 31.903 31.700 -0.057 0.000 0.810 128 I N 5.644 126.101 120.570 -0.189 0.000 2.752 128 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 128 I C -1.881 174.077 176.117 -0.265 0.000 1.180 128 I CA -1.504 59.601 61.300 -0.325 0.000 1.404 128 I CB -0.170 37.438 38.000 -0.655 0.000 1.389 128 I HN 0.192 nan 8.210 nan 0.000 0.549 129 P HA 0.060 nan 4.420 nan 0.000 0.274 129 P C 0.715 177.970 177.300 -0.074 0.000 1.231 129 P CA -0.389 62.656 63.100 -0.092 0.000 0.790 129 P CB 0.910 32.577 31.700 -0.055 0.000 0.951 130 I N 2.103 122.676 120.570 0.006 0.000 2.567 130 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 130 I C 1.070 177.227 176.117 0.067 0.000 1.184 130 I CA 1.674 63.013 61.300 0.066 0.000 1.451 130 I CB -0.679 37.348 38.000 0.045 0.000 1.089 130 I HN 0.300 nan 8.210 nan 0.000 0.441 131 D N -1.159 119.259 120.400 0.029 0.000 2.328 131 D HA 0.053 4.692 4.640 -0.000 0.000 0.221 131 D C 0.839 177.164 176.300 0.041 0.000 1.072 131 D CA 0.005 54.019 54.000 0.024 0.000 0.850 131 D CB -0.593 40.209 40.800 0.002 0.000 0.922 131 D HN 0.125 nan 8.370 nan 0.000 0.516 132 S N 2.245 117.981 115.700 0.059 0.000 2.563 132 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 132 S C -2.046 172.647 174.600 0.155 0.000 1.331 132 S CA -0.728 57.515 58.200 0.073 0.000 1.047 132 S CB 0.573 63.765 63.200 -0.013 0.000 0.859 132 S HN 0.273 nan 8.310 nan 0.000 0.514 133 P HA 0.149 nan 4.420 nan 0.000 0.272 133 P C -0.375 176.998 177.300 0.120 0.000 1.230 133 P CA -0.444 62.706 63.100 0.084 0.000 0.788 133 P CB 0.023 31.752 31.700 0.049 0.000 0.949 134 T N -2.199 112.366 114.554 0.019 0.000 2.869 134 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 134 T C 0.348 175.046 174.700 -0.003 0.000 0.987 134 T CA -0.601 61.472 62.100 -0.044 0.000 1.109 134 T CB 0.572 69.362 68.868 -0.130 0.000 0.932 134 T HN 0.480 nan 8.240 nan 0.000 0.518 135 A N 3.644 126.475 122.820 0.018 0.000 3.165 135 A HA 0.473 4.792 4.320 -0.000 0.000 0.212 135 A C -2.647 175.000 177.584 0.104 0.000 0.935 135 A CA -1.077 50.998 52.037 0.063 0.000 1.100 135 A CB 0.251 19.308 19.000 0.095 0.000 1.260 135 A HN 0.712 nan 8.150 nan 0.000 0.532 136 P HA 0.358 nan 4.420 nan 0.000 0.272 136 P C -0.237 177.086 177.300 0.037 0.000 1.223 136 P CA 0.135 63.191 63.100 -0.074 0.000 0.784 136 P CB 0.303 31.914 31.700 -0.149 0.000 0.923 137 F N -1.846 118.072 119.950 -0.054 0.000 2.936 137 F HA 0.315 4.841 4.527 -0.000 0.000 0.334 137 F C -0.004 175.763 175.800 -0.055 0.000 1.170 137 F CA -0.589 57.377 58.000 -0.056 0.000 1.104 137 F CB -0.449 38.531 39.000 -0.033 0.000 1.216 137 F HN 0.234 nan 8.300 nan 0.000 0.518 138 T N -3.312 111.083 114.554 -0.264 0.000 2.924 138 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 138 T C 0.860 175.489 174.700 -0.119 0.000 1.045 138 T CA 0.116 62.127 62.100 -0.148 0.000 1.015 138 T CB 1.691 70.459 68.868 -0.167 0.000 1.103 138 T HN 0.029 nan 8.240 nan 0.000 0.496 139 S N 0.138 115.794 115.700 -0.074 0.000 2.372 139 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 139 S C 1.597 176.248 174.600 0.084 0.000 1.044 139 S CA 1.672 59.840 58.200 -0.052 0.000 1.050 139 S CB -0.948 62.321 63.200 0.115 0.000 0.901 139 S HN 0.713 nan 8.310 nan 0.000 0.447 140 Y N 2.062 122.352 120.300 -0.017 0.000 2.097 140 Y HA -0.017 4.533 4.550 -0.000 0.000 0.282 140 Y C 2.542 178.407 175.900 -0.057 0.000 1.152 140 Y CA 1.458 59.557 58.100 -0.002 0.000 1.136 140 Y CB -1.307 37.162 38.460 0.016 0.000 0.975 140 Y HN 0.276 nan 8.280 nan 0.000 0.498 141 G N 0.067 108.761 108.800 -0.177 0.000 2.418 141 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 141 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 141 G C 1.865 176.653 174.900 -0.186 0.000 1.158 141 G CA 1.246 46.173 45.100 -0.289 0.000 0.771 141 G HN 0.473 nan 8.290 nan 0.000 0.545 142 I N 1.768 122.259 120.570 -0.133 0.000 2.179 142 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 142 I C 3.212 179.294 176.117 -0.057 0.000 1.088 142 I CA 1.660 62.900 61.300 -0.101 0.000 1.357 142 I CB -0.199 37.730 38.000 -0.118 0.000 1.051 142 I HN 0.327 nan 8.210 nan 0.000 0.409 143 S N 0.500 116.190 115.700 -0.017 0.000 2.368 143 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 143 S C 2.041 176.666 174.600 0.041 0.000 1.029 143 S CA 0.621 58.846 58.200 0.041 0.000 0.988 143 S CB -0.314 62.944 63.200 0.097 0.000 0.838 143 S HN 0.255 nan 8.310 nan 0.000 0.462 144 K N 1.240 121.638 120.400 -0.005 0.000 2.097 144 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 144 K C 2.366 178.929 176.600 -0.063 0.000 1.049 144 K CA 1.618 57.879 56.287 -0.043 0.000 0.933 144 K CB -1.280 31.102 32.500 -0.197 0.000 0.717 144 K HN 0.485 nan 8.250 nan 0.000 0.442 145 T N 1.410 115.901 114.554 -0.105 0.000 2.684 145 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 145 T C 1.958 176.618 174.700 -0.067 0.000 1.036 145 T CA 1.712 63.744 62.100 -0.113 0.000 1.148 145 T CB -0.195 68.594 68.868 -0.131 0.000 0.863 145 T HN 0.359 nan 8.240 nan 0.000 0.436 146 A N 1.244 124.052 122.820 -0.020 0.000 1.897 146 A HA 0.225 4.544 4.320 -0.000 0.000 0.215 146 A C 2.643 180.315 177.584 0.146 0.000 1.181 146 A CA 1.705 53.756 52.037 0.024 0.000 0.620 146 A CB -1.395 17.658 19.000 0.090 0.000 0.821 146 A HN 0.496 nan 8.150 nan 0.000 0.443 147 G N -0.137 108.761 108.800 0.165 0.000 2.529 147 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 147 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 147 G C 1.505 176.487 174.900 0.135 0.000 1.177 147 G CA 1.319 46.529 45.100 0.184 0.000 0.773 147 G HN 0.677 nan 8.290 nan 0.000 0.573 148 E N 0.554 120.789 120.200 0.058 0.000 2.077 148 E HA -0.058 4.291 4.350 -0.000 0.000 0.193 148 E C 2.806 179.400 176.600 -0.010 0.000 0.989 148 E CA 1.049 57.461 56.400 0.019 0.000 0.800 148 E CB -0.300 29.382 29.700 -0.029 0.000 0.746 148 E HN 0.348 nan 8.360 nan 0.000 0.452 149 A N 0.378 123.162 122.820 -0.061 0.000 1.940 149 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 149 A C 1.894 179.370 177.584 -0.181 0.000 1.176 149 A CA 1.301 53.247 52.037 -0.152 0.000 0.631 149 A CB -0.862 17.998 19.000 -0.235 0.000 0.814 149 A HN 0.347 nan 8.150 nan 0.000 0.446 150 F N -0.134 119.793 119.950 -0.037 0.000 2.102 150 F HA -0.124 4.402 4.527 -0.000 0.000 0.298 150 F C 2.151 177.922 175.800 -0.048 0.000 1.105 150 F CA 1.471 59.447 58.000 -0.041 0.000 1.239 150 F CB -0.672 38.304 39.000 -0.041 0.000 0.991 150 F HN 0.090 nan 8.300 nan 0.000 0.474 151 L N -0.918 120.386 121.223 0.134 0.000 2.079 151 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 151 L C 2.267 179.151 176.870 0.022 0.000 1.081 151 L CA 0.932 55.801 54.840 0.047 0.000 0.752 151 L CB -0.527 41.547 42.059 0.024 0.000 0.896 151 L HN 0.135 nan 8.230 nan 0.000 0.433 152 M N -1.355 118.248 119.600 0.005 0.000 2.630 152 M HA -0.083 4.397 4.480 -0.000 0.000 0.254 152 M C 1.842 178.132 176.300 -0.017 0.000 1.092 152 M CA 1.278 56.569 55.300 -0.014 0.000 1.087 152 M CB -0.667 31.909 32.600 -0.040 0.000 1.453 152 M HN 0.339 nan 8.290 nan 0.000 0.509 153 M N -1.361 118.237 119.600 -0.004 0.000 2.556 153 M HA 0.035 4.514 4.480 -0.000 0.000 0.245 153 M C 0.916 177.222 176.300 0.010 0.000 1.128 153 M CA -0.030 55.271 55.300 0.001 0.000 1.069 153 M CB 0.094 32.706 32.600 0.019 0.000 1.469 153 M HN 0.042 nan 8.290 nan 0.000 0.494 154 S N 1.560 117.266 115.700 0.010 0.000 2.579 154 S HA -0.035 4.435 4.470 -0.000 0.000 0.275 154 S C 0.945 175.540 174.600 -0.008 0.000 1.345 154 S CA -0.309 57.889 58.200 -0.002 0.000 1.031 154 S CB 0.579 63.772 63.200 -0.012 0.000 0.892 154 S HN 0.495 nan 8.310 nan 0.000 0.529 155 D N 2.366 122.757 120.400 -0.015 0.000 2.347 155 D HA -0.026 4.614 4.640 -0.000 0.000 0.213 155 D C 0.516 176.806 176.300 -0.016 0.000 0.985 155 D CA 0.205 54.196 54.000 -0.015 0.000 0.879 155 D CB -0.498 40.291 40.800 -0.018 0.000 0.919 155 D HN 0.246 nan 8.370 nan 0.000 0.526 156 V N 2.055 121.957 119.914 -0.020 0.000 2.637 156 V HA 0.160 4.280 4.120 -0.000 0.000 0.296 156 V C -2.038 174.052 176.094 -0.006 0.000 1.046 156 V CA -1.222 61.066 62.300 -0.020 0.000 1.066 156 V CB 0.844 32.652 31.823 -0.025 0.000 0.968 156 V HN 0.031 nan 8.190 nan 0.000 0.483 157 P HA 0.186 nan 4.420 nan 0.000 0.266 157 P C -0.856 176.464 177.300 0.034 0.000 1.215 157 P CA 0.170 63.281 63.100 0.019 0.000 0.763 157 P CB 0.467 32.178 31.700 0.018 0.000 0.806 158 V N 5.119 125.065 119.914 0.054 0.000 2.540 158 V HA 0.332 4.452 4.120 -0.000 0.000 0.302 158 V C 0.030 176.199 176.094 0.125 0.000 1.035 158 V CA -0.710 61.628 62.300 0.063 0.000 0.873 158 V CB 2.427 34.272 31.823 0.036 0.000 0.992 158 V HN 0.182 nan 8.190 nan 0.000 0.428 159 V N 3.301 123.297 119.914 0.136 0.000 2.417 159 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 159 V C 0.125 176.304 176.094 0.142 0.000 1.024 159 V CA -0.242 62.194 62.300 0.226 0.000 0.861 159 V CB 1.910 33.860 31.823 0.212 0.000 0.985 159 V HN 0.858 nan 8.190 nan 0.000 0.436 160 S N 6.035 121.840 115.700 0.175 0.000 2.566 160 S HA 0.624 5.093 4.470 -0.000 0.000 0.324 160 S C -0.710 173.993 174.600 0.171 0.000 1.081 160 S CA -0.590 57.677 58.200 0.112 0.000 1.105 160 S CB 0.275 63.506 63.200 0.051 0.000 0.981 160 S HN 0.578 nan 8.310 nan 0.000 0.464 161 L N 5.072 126.411 121.223 0.192 0.000 2.260 161 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 161 L C 0.285 177.266 176.870 0.184 0.000 1.057 161 L CA -0.662 54.303 54.840 0.208 0.000 0.811 161 L CB 0.710 42.909 42.059 0.234 0.000 1.184 161 L HN 0.486 nan 8.230 nan 0.000 0.429 162 R N 3.811 124.389 120.500 0.131 0.000 2.234 162 R HA 0.529 4.869 4.340 -0.000 0.000 0.324 162 R C -0.829 175.527 176.300 0.093 0.000 1.054 162 R CA -0.022 56.133 56.100 0.092 0.000 0.912 162 R CB 0.664 31.033 30.300 0.115 0.000 1.030 162 R HN 0.494 nan 8.270 nan 0.000 0.455 163 L N 2.643 123.894 121.223 0.046 0.000 2.317 163 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 163 L C 0.538 177.395 176.870 -0.021 0.000 1.024 163 L CA -1.096 53.747 54.840 0.006 0.000 0.810 163 L CB 1.820 43.839 42.059 -0.067 0.000 1.240 163 L HN 0.701 nan 8.230 nan 0.000 0.427 164 A N 3.126 125.941 122.820 -0.010 0.000 2.455 164 A HA 0.078 4.398 4.320 -0.000 0.000 0.244 164 A C 0.220 177.738 177.584 -0.110 0.000 1.099 164 A CA -0.309 51.696 52.037 -0.054 0.000 0.786 164 A CB -0.035 18.966 19.000 0.002 0.000 1.051 164 A HN 0.806 nan 8.150 nan 0.000 0.508 165 N N 0.327 118.922 118.700 -0.174 0.000 2.429 165 N HA 0.142 4.882 4.740 -0.000 0.000 0.271 165 N C -0.617 174.858 175.510 -0.059 0.000 1.272 165 N CA 0.198 53.160 53.050 -0.147 0.000 0.921 165 N CB 0.560 38.911 38.487 -0.227 0.000 1.128 165 N HN 0.347 nan 8.380 nan 0.000 0.481 166 V N 2.452 122.282 119.914 -0.140 0.000 2.498 166 V HA 0.182 4.302 4.120 -0.000 0.000 0.279 166 V C 1.054 177.060 176.094 -0.146 0.000 1.048 166 V CA -0.469 61.723 62.300 -0.180 0.000 0.967 166 V CB 1.129 32.685 31.823 -0.445 0.000 0.988 166 V HN 0.660 nan 8.190 nan 0.000 0.473 167 T N 1.654 116.146 114.554 -0.103 0.000 2.952 167 T HA 0.949 5.299 4.350 -0.000 0.000 0.286 167 T C 0.111 174.674 174.700 -0.228 0.000 1.024 167 T CA 0.052 62.065 62.100 -0.146 0.000 1.029 167 T CB 1.985 70.784 68.868 -0.115 0.000 1.094 167 T HN 1.513 nan 8.240 nan 0.000 0.515 168 G N 0.609 109.216 108.800 -0.321 0.000 2.350 168 G HA2 0.361 4.321 3.960 -0.000 0.000 0.282 168 G HA3 0.361 4.321 3.960 -0.000 0.000 0.282 168 G C -3.343 171.145 174.900 -0.687 0.000 1.314 168 G CA -1.056 43.800 45.100 -0.406 0.000 0.915 168 G HN 0.739 nan 8.290 nan 0.000 0.499 169 P HA 0.339 nan 4.420 nan 0.000 0.261 169 P C 0.470 177.210 177.300 -0.934 0.000 1.183 169 P CA 0.676 62.981 63.100 -1.325 0.000 0.761 169 P CB 0.310 31.749 31.700 -0.435 0.000 0.785 170 R N -1.080 118.661 120.500 -1.265 0.000 3.919 170 R HA -0.191 4.149 4.340 -0.000 0.000 0.412 170 R C 0.052 176.227 176.300 -0.208 0.000 1.102 170 R CA 0.135 55.986 56.100 -0.414 0.000 1.082 170 R CB -2.074 28.140 30.300 -0.144 0.000 1.671 170 R HN 0.321 nan 8.270 nan 0.000 0.540 171 L N 0.460 121.524 121.223 -0.266 0.000 2.418 171 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 171 L C 0.881 177.803 176.870 0.086 0.000 1.135 171 L CA 1.159 55.944 54.840 -0.092 0.000 0.870 171 L CB 1.309 43.293 42.059 -0.125 0.000 1.154 171 L HN 0.202 nan 8.230 nan 0.000 0.462 172 A N 6.366 129.220 122.820 0.055 0.000 2.628 172 A HA 0.398 4.718 4.320 -0.000 0.000 0.267 172 A C 0.135 177.729 177.584 0.017 0.000 1.159 172 A CA 0.094 52.162 52.037 0.051 0.000 0.972 172 A CB -0.329 18.705 19.000 0.056 0.000 1.211 172 A HN 0.731 nan 8.150 nan 0.000 0.576 173 I N -4.992 115.591 120.570 0.022 0.000 3.002 173 I HA 0.917 5.087 4.170 -0.000 0.000 0.310 173 I C 0.414 176.534 176.117 0.005 0.000 1.087 173 I CA -0.344 60.961 61.300 0.009 0.000 1.017 173 I CB 1.861 39.870 38.000 0.016 0.000 1.226 173 I HN 0.711 nan 8.210 nan 0.000 0.443 174 G N 3.227 112.019 108.800 -0.013 0.000 2.660 174 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.247 174 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.247 174 G C -2.398 172.433 174.900 -0.114 0.000 1.328 174 G CA -0.209 44.875 45.100 -0.026 0.000 0.884 174 G HN 0.617 nan 8.290 nan 0.000 0.531 175 P HA -0.000 nan 4.420 nan 0.000 0.219 175 P C 2.153 179.188 177.300 -0.441 0.000 1.150 175 P CA 1.699 64.464 63.100 -0.558 0.000 0.814 175 P CB 0.037 31.546 31.700 -0.318 0.000 0.787 176 I N 1.677 122.185 120.570 -0.103 0.000 2.090 176 I HA -0.137 4.033 4.170 -0.000 0.000 0.236 176 I C -0.213 175.984 176.117 0.133 0.000 1.064 176 I CA 1.902 63.221 61.300 0.032 0.000 1.324 176 I CB -2.446 35.563 38.000 0.015 0.000 1.044 176 I HN 0.013 nan 8.210 nan 0.000 0.399 177 P HA -0.119 nan 4.420 nan 0.000 0.218 177 P C 1.590 178.901 177.300 0.018 0.000 1.149 177 P CA 1.655 64.734 63.100 -0.035 0.000 0.817 177 P CB -0.262 31.339 31.700 -0.164 0.000 0.785 178 T N -0.120 114.408 114.554 -0.043 0.000 2.674 178 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 178 T C 1.538 176.322 174.700 0.140 0.000 1.039 178 T CA 1.333 63.414 62.100 -0.031 0.000 1.150 178 T CB -0.858 67.913 68.868 -0.162 0.000 0.864 178 T HN -0.072 nan 8.240 nan 0.000 0.427 179 F N 0.474 120.525 119.950 0.169 0.000 2.126 179 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 179 F C 2.198 178.082 175.800 0.141 0.000 1.096 179 F CA -0.032 58.082 58.000 0.189 0.000 1.255 179 F CB -1.443 37.688 39.000 0.218 0.000 0.997 179 F HN 0.169 nan 8.300 nan 0.000 0.479 180 Y N 1.244 121.666 120.300 0.203 0.000 2.049 180 Y HA -0.269 4.281 4.550 -0.000 0.000 0.277 180 Y C 2.437 178.381 175.900 0.072 0.000 1.143 180 Y CA 2.065 60.235 58.100 0.117 0.000 1.115 180 Y CB -0.484 38.046 38.460 0.116 0.000 0.975 180 Y HN -0.071 nan 8.280 nan 0.000 0.487 181 K N -0.159 120.312 120.400 0.119 0.000 2.032 181 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 181 K C 2.220 178.825 176.600 0.007 0.000 1.048 181 K CA 1.922 58.212 56.287 0.005 0.000 0.927 181 K CB -0.275 32.249 32.500 0.039 0.000 0.712 181 K HN 0.357 nan 8.250 nan 0.000 0.441 182 R N 0.683 121.237 120.500 0.090 0.000 2.081 182 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 182 R C 2.395 178.743 176.300 0.080 0.000 1.131 182 R CA 1.028 57.193 56.100 0.108 0.000 0.960 182 R CB -0.299 30.115 30.300 0.190 0.000 0.856 182 R HN 0.157 nan 8.270 nan 0.000 0.436 183 L N 0.651 121.919 121.223 0.075 0.000 2.156 183 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 183 L C 2.180 179.024 176.870 -0.045 0.000 1.095 183 L CA 1.207 56.063 54.840 0.027 0.000 0.770 183 L CB -0.162 41.894 42.059 -0.006 0.000 0.914 183 L HN 0.108 nan 8.230 nan 0.000 0.439 184 K N -0.051 120.280 120.400 -0.116 0.000 2.217 184 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 184 K C 1.879 178.431 176.600 -0.079 0.000 1.051 184 K CA 1.083 57.282 56.287 -0.147 0.000 0.952 184 K CB -0.014 32.320 32.500 -0.277 0.000 0.736 184 K HN 0.236 nan 8.250 nan 0.000 0.453 185 A N 0.654 123.446 122.820 -0.046 0.000 2.251 185 A HA 0.185 4.505 4.320 -0.000 0.000 0.209 185 A C 1.218 178.801 177.584 -0.001 0.000 1.187 185 A CA 0.649 52.675 52.037 -0.018 0.000 0.823 185 A CB -0.239 18.759 19.000 -0.003 0.000 0.846 185 A HN 0.354 nan 8.150 nan 0.000 0.486 186 G N -0.301 108.500 108.800 0.003 0.000 2.273 186 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 186 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 186 G C -0.085 174.834 174.900 0.032 0.000 1.047 186 G CA 0.561 45.671 45.100 0.016 0.000 0.869 186 G HN 0.667 nan 8.290 nan 0.000 0.502 187 Q N -0.861 118.968 119.800 0.048 0.000 2.235 187 Q HA 0.500 4.840 4.340 -0.000 0.000 0.256 187 Q C 0.479 176.527 176.000 0.079 0.000 0.951 187 Q CA -0.794 55.044 55.803 0.058 0.000 0.890 187 Q CB 1.435 30.209 28.738 0.061 0.000 1.279 187 Q HN 0.315 nan 8.270 nan 0.000 0.444 188 K N 1.050 121.487 120.400 0.062 0.000 2.447 188 K HA 0.101 4.421 4.320 -0.000 0.000 0.281 188 K C -1.194 175.451 176.600 0.076 0.000 1.031 188 K CA -0.107 56.212 56.287 0.054 0.000 1.019 188 K CB 0.283 32.801 32.500 0.029 0.000 0.918 188 K HN 0.568 nan 8.250 nan 0.000 0.476 189 C N 3.193 122.526 119.300 0.055 0.000 2.397 189 C HA 0.811 5.270 4.460 -0.000 0.000 0.343 189 C C -0.116 174.831 174.990 -0.071 0.000 1.188 189 C CA -0.564 58.494 59.018 0.066 0.000 1.992 189 C CB 0.659 28.462 27.740 0.104 0.000 2.358 189 C HN 0.672 nan 8.230 nan 0.000 0.518 190 F N -0.031 119.943 119.950 0.039 0.000 2.561 190 F HA 0.623 5.150 4.527 -0.000 0.000 0.313 190 F C -0.278 175.582 175.800 0.100 0.000 1.126 190 F CA -1.129 56.867 58.000 -0.008 0.000 0.918 190 F CB -0.078 38.941 39.000 0.031 0.000 1.199 190 F HN 0.817 nan 8.300 nan 0.000 0.444 191 C N 3.520 122.816 119.300 -0.007 0.000 2.265 191 C HA 0.674 5.134 4.460 -0.000 0.000 0.332 191 C C 1.293 176.347 174.990 0.107 0.000 1.248 191 C CA -0.246 58.840 59.018 0.114 0.000 1.727 191 C CB -0.154 27.574 27.740 -0.020 0.000 2.348 191 C HN 1.397 nan 8.230 nan 0.000 0.519 192 S N 1.461 117.254 115.700 0.155 0.000 2.558 192 S HA 0.084 4.553 4.470 -0.000 0.000 0.288 192 S C 0.562 175.222 174.600 0.101 0.000 1.318 192 S CA 0.229 58.497 58.200 0.112 0.000 1.056 192 S CB 0.192 63.462 63.200 0.116 0.000 0.853 192 S HN 0.819 nan 8.310 nan 0.000 0.505 193 D N 2.079 122.521 120.400 0.070 0.000 2.934 193 D HA 0.248 4.888 4.640 -0.000 0.000 0.237 193 D C 0.266 176.602 176.300 0.060 0.000 1.158 193 D CA 0.150 54.184 54.000 0.057 0.000 0.971 193 D CB -0.683 40.139 40.800 0.037 0.000 1.123 193 D HN 0.573 nan 8.370 nan 0.000 0.467 194 T N -2.569 112.034 114.554 0.082 0.000 2.907 194 T HA 0.589 4.938 4.350 -0.000 0.000 0.292 194 T C -0.239 174.510 174.700 0.081 0.000 1.043 194 T CA -0.905 61.239 62.100 0.073 0.000 1.003 194 T CB 1.696 70.611 68.868 0.077 0.000 1.084 194 T HN -0.174 nan 8.240 nan 0.000 0.483 195 V N 3.144 123.086 119.914 0.046 0.000 2.427 195 V HA 0.702 4.822 4.120 -0.000 0.000 0.286 195 V C 0.038 176.135 176.094 0.005 0.000 1.034 195 V CA -0.801 61.518 62.300 0.031 0.000 0.893 195 V CB 1.129 32.943 31.823 -0.015 0.000 0.982 195 V HN 0.814 nan 8.190 nan 0.000 0.452 196 R N 2.504 123.008 120.500 0.006 0.000 2.855 196 R HA 0.582 4.922 4.340 -0.000 0.000 0.266 196 R C -1.431 174.721 176.300 -0.246 0.000 1.034 196 R CA -0.800 55.202 56.100 -0.164 0.000 0.944 196 R CB 2.269 32.410 30.300 -0.265 0.000 1.219 196 R HN 0.912 nan 8.270 nan 0.000 0.474 197 D N -0.038 120.106 120.400 -0.427 0.000 2.433 197 D HA 0.538 5.178 4.640 -0.000 0.000 0.236 197 D C -0.832 175.138 176.300 -0.550 0.000 1.026 197 D CA -0.397 53.442 54.000 -0.269 0.000 0.884 197 D CB 1.274 42.038 40.800 -0.060 0.000 1.384 197 D HN 0.190 nan 8.370 nan 0.000 0.477 198 F N -0.432 119.628 119.950 0.183 0.000 2.556 198 F HA 0.504 5.031 4.527 -0.000 0.000 0.314 198 F C -0.669 175.207 175.800 0.126 0.000 1.106 198 F CA -1.086 57.004 58.000 0.150 0.000 0.911 198 F CB 2.239 41.368 39.000 0.216 0.000 1.190 198 F HN 0.199 nan 8.300 nan 0.000 0.448 199 L N 2.462 123.815 121.223 0.217 0.000 2.385 199 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 199 L C -0.833 176.093 176.870 0.092 0.000 0.990 199 L CA -0.313 54.623 54.840 0.160 0.000 0.821 199 L CB 1.659 43.806 42.059 0.147 0.000 1.279 199 L HN 0.607 nan 8.230 nan 0.000 0.412 200 D N 2.864 123.311 120.400 0.079 0.000 2.382 200 D HA 0.074 4.714 4.640 -0.000 0.000 0.245 200 D C 1.213 177.525 176.300 0.021 0.000 1.120 200 D CA -0.098 53.911 54.000 0.014 0.000 0.890 200 D CB 1.228 42.027 40.800 -0.002 0.000 1.201 200 D HN 0.652 nan 8.370 nan 0.000 0.433 201 M N 3.014 122.587 119.600 -0.044 0.000 2.143 201 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 201 M C 1.875 178.182 176.300 0.011 0.000 1.071 201 M CA 2.157 57.436 55.300 -0.035 0.000 1.088 201 M CB -0.761 31.768 32.600 -0.118 0.000 1.360 201 M HN 0.527 nan 8.290 nan 0.000 0.404 202 S N -1.018 114.672 115.700 -0.017 0.000 2.382 202 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 202 S C 1.737 176.346 174.600 0.015 0.000 1.027 202 S CA 1.452 59.632 58.200 -0.033 0.000 0.991 202 S CB -0.809 62.376 63.200 -0.024 0.000 0.823 202 S HN 0.539 nan 8.310 nan 0.000 0.469 203 D N 0.695 121.155 120.400 0.100 0.000 2.149 203 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 203 D C 1.537 178.010 176.300 0.288 0.000 0.972 203 D CA 0.743 54.895 54.000 0.255 0.000 0.835 203 D CB -0.485 40.481 40.800 0.277 0.000 0.966 203 D HN 0.476 nan 8.370 nan 0.000 0.476 204 F N 1.841 121.797 119.950 0.010 0.000 2.095 204 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 204 F C 2.077 177.749 175.800 -0.214 0.000 1.104 204 F CA 1.236 59.149 58.000 -0.145 0.000 1.232 204 F CB -0.437 38.434 39.000 -0.216 0.000 0.987 204 F HN -0.130 nan 8.300 nan 0.000 0.475 205 L N -0.048 120.950 121.223 -0.375 0.000 2.131 205 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 205 L C 2.783 179.390 176.870 -0.438 0.000 1.092 205 L CA 1.131 55.605 54.840 -0.610 0.000 0.759 205 L CB -1.255 40.369 42.059 -0.724 0.000 0.903 205 L HN 0.297 nan 8.230 nan 0.000 0.435 206 A N -0.011 122.695 122.820 -0.191 0.000 1.897 206 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 206 A C 2.199 179.721 177.584 -0.104 0.000 1.181 206 A CA 1.437 53.470 52.037 -0.007 0.000 0.620 206 A CB -0.528 18.598 19.000 0.210 0.000 0.821 206 A HN 0.287 nan 8.150 nan 0.000 0.443 207 I N -0.132 120.207 120.570 -0.387 0.000 2.394 207 I HA -0.102 4.067 4.170 -0.000 0.000 0.251 207 I C 2.515 178.281 176.117 -0.585 0.000 1.136 207 I CA 1.068 61.892 61.300 -0.794 0.000 1.425 207 I CB -0.398 36.685 38.000 -1.528 0.000 1.079 207 I HN 0.281 nan 8.210 nan 0.000 0.425 208 A N -0.059 122.435 122.820 -0.544 0.000 1.877 208 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 208 A C 2.054 179.625 177.584 -0.021 0.000 1.186 208 A CA 2.025 53.869 52.037 -0.322 0.000 0.620 208 A CB -0.914 17.765 19.000 -0.534 0.000 0.822 208 A HN 0.441 nan 8.150 nan 0.000 0.443 209 D N 0.201 120.618 120.400 0.029 0.000 2.103 209 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 209 D C 1.980 178.325 176.300 0.074 0.000 0.997 209 D CA 1.423 55.529 54.000 0.176 0.000 0.833 209 D CB -0.509 40.414 40.800 0.206 0.000 0.961 209 D HN 0.440 nan 8.370 nan 0.000 0.447 210 L N 0.723 121.947 121.223 0.001 0.000 2.013 210 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 210 L C 2.545 179.463 176.870 0.081 0.000 1.073 210 L CA 1.100 55.970 54.840 0.049 0.000 0.753 210 L CB -0.456 41.621 42.059 0.030 0.000 0.890 210 L HN -0.049 nan 8.230 nan 0.000 0.432 211 S N -0.187 115.448 115.700 -0.108 0.000 2.419 211 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 211 S C 1.696 176.350 174.600 0.091 0.000 1.019 211 S CA 1.115 59.294 58.200 -0.033 0.000 0.982 211 S CB -0.191 62.908 63.200 -0.168 0.000 0.789 211 S HN 0.336 nan 8.310 nan 0.000 0.490 212 L N 0.568 121.836 121.223 0.075 0.000 2.607 212 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 212 L C 0.434 177.368 176.870 0.108 0.000 1.123 212 L CA 0.041 54.937 54.840 0.093 0.000 0.890 212 L CB -0.056 41.969 42.059 -0.058 0.000 1.103 212 L HN 0.194 nan 8.230 nan 0.000 0.468 213 Q N 1.263 121.125 119.800 0.103 0.000 2.286 213 Q HA 0.123 4.463 4.340 -0.000 0.000 0.257 213 Q C -0.086 175.975 176.000 0.102 0.000 0.941 213 Q CA -0.075 55.786 55.803 0.097 0.000 0.912 213 Q CB 1.040 29.834 28.738 0.093 0.000 1.192 213 Q HN 0.160 nan 8.270 nan 0.000 0.410 214 E N 0.401 120.659 120.200 0.096 0.000 2.452 214 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 214 E C 0.725 177.348 176.600 0.039 0.000 0.987 214 E CA 1.002 57.439 56.400 0.062 0.000 0.926 214 E CB 0.310 30.040 29.700 0.049 0.000 0.934 214 E HN 0.925 nan 8.360 nan 0.000 0.452 215 G N 3.473 112.286 108.800 0.023 0.000 2.225 215 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 215 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 215 G C 0.381 175.271 174.900 -0.018 0.000 0.988 215 G CA 0.049 45.151 45.100 0.004 0.000 0.625 215 G HN 0.491 nan 8.290 nan 0.000 0.527 216 R N 1.048 121.542 120.500 -0.010 0.000 2.707 216 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 216 R C -2.134 174.085 176.300 -0.136 0.000 1.083 216 R CA -1.180 54.866 56.100 -0.090 0.000 1.182 216 R CB -0.119 30.189 30.300 0.013 0.000 1.084 216 R HN 0.154 nan 8.270 nan 0.000 0.528 217 P HA 0.005 nan 4.420 nan 0.000 0.270 217 P C -0.431 176.923 177.300 0.090 0.000 1.223 217 P CA 0.133 63.119 63.100 -0.191 0.000 0.785 217 P CB 0.582 32.044 31.700 -0.397 0.000 0.923 218 T N -2.034 112.663 114.554 0.239 0.000 2.926 218 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 218 T C 0.092 175.012 174.700 0.366 0.000 1.054 218 T CA -0.154 62.134 62.100 0.312 0.000 1.015 218 T CB 1.682 70.638 68.868 0.147 0.000 1.167 218 T HN 0.778 nan 8.240 nan 0.000 0.526 219 G N -0.286 108.665 108.800 0.251 0.000 2.362 219 G HA2 0.318 4.278 3.960 -0.000 0.000 0.517 219 G HA3 0.318 4.278 3.960 -0.000 0.000 0.517 219 G C -0.617 174.180 174.900 -0.171 0.000 1.256 219 G CA -0.272 44.802 45.100 -0.044 0.000 1.027 219 G HN 2.014 nan 8.290 nan 0.000 0.491 220 V N -2.315 117.342 119.914 -0.427 0.000 2.481 220 V HA 0.916 5.036 4.120 -0.000 0.000 0.286 220 V C -0.426 175.279 176.094 -0.648 0.000 1.042 220 V CA -0.903 61.199 62.300 -0.329 0.000 0.928 220 V CB 1.014 32.742 31.823 -0.158 0.000 0.986 220 V HN 1.107 nan 8.190 nan 0.000 0.462 221 F N 2.171 122.169 119.950 0.081 0.000 2.581 221 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 221 F C 0.037 175.877 175.800 0.066 0.000 1.113 221 F CA -0.809 57.244 58.000 0.088 0.000 0.935 221 F CB 2.012 41.061 39.000 0.082 0.000 1.232 221 F HN 0.463 nan 8.300 nan 0.000 0.445 222 N N 1.543 120.395 118.700 0.253 0.000 2.514 222 N HA 0.480 5.220 4.740 -0.000 0.000 0.277 222 N C -1.032 174.570 175.510 0.152 0.000 1.126 222 N CA -0.176 52.989 53.050 0.192 0.000 0.978 222 N CB 1.863 40.451 38.487 0.169 0.000 1.106 222 N HN 0.282 nan 8.380 nan 0.000 0.461 223 V N 1.096 121.067 119.914 0.095 0.000 2.349 223 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 223 V C -0.026 176.173 176.094 0.175 0.000 1.014 223 V CA -0.398 61.914 62.300 0.021 0.000 0.826 223 V CB 0.844 32.565 31.823 -0.170 0.000 1.009 223 V HN 0.717 nan 8.190 nan 0.000 0.431 224 S N 2.563 118.470 115.700 0.346 0.000 2.611 224 S HA 0.391 4.861 4.470 -0.000 0.000 0.268 224 S C 0.991 175.768 174.600 0.295 0.000 1.156 224 S CA 0.309 58.675 58.200 0.278 0.000 0.817 224 S CB 2.035 65.328 63.200 0.155 0.000 1.122 224 S HN 0.897 nan 8.310 nan 0.000 0.466 225 T N -0.264 114.401 114.554 0.185 0.000 3.023 225 T HA 0.328 4.678 4.350 -0.000 0.000 0.266 225 T C 1.564 176.313 174.700 0.081 0.000 1.093 225 T CA 1.350 63.512 62.100 0.103 0.000 1.129 225 T CB -0.533 68.408 68.868 0.121 0.000 0.899 225 T HN 2.122 nan 8.240 nan 0.000 0.491 226 G N 1.061 109.913 108.800 0.087 0.000 2.176 226 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 226 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 226 G C -0.235 174.667 174.900 0.005 0.000 0.979 226 G CA 0.060 45.188 45.100 0.046 0.000 0.641 226 G HN 0.630 nan 8.290 nan 0.000 0.530 227 E N 0.339 120.547 120.200 0.012 0.000 2.191 227 E HA 0.584 4.934 4.350 -0.000 0.000 0.274 227 E C 0.396 176.905 176.600 -0.151 0.000 0.948 227 E CA -0.020 56.334 56.400 -0.075 0.000 0.802 227 E CB 1.846 31.540 29.700 -0.010 0.000 1.137 227 E HN 0.457 nan 8.360 nan 0.000 0.397 228 G N 1.920 110.527 108.800 -0.322 0.000 2.420 228 G HA2 0.508 4.468 3.960 -0.000 0.000 0.331 228 G HA3 0.508 4.468 3.960 -0.000 0.000 0.331 228 G C -0.730 173.780 174.900 -0.650 0.000 1.168 228 G CA -0.370 44.545 45.100 -0.309 0.000 0.936 228 G HN 0.419 nan 8.290 nan 0.000 0.479 229 H N 0.257 119.255 119.070 -0.121 0.000 2.771 229 H HA 0.370 4.925 4.556 -0.000 0.000 0.361 229 H C 0.156 175.479 175.328 -0.007 0.000 1.108 229 H CA -0.537 55.365 56.048 -0.243 0.000 1.201 229 H CB 2.148 31.367 29.762 -0.905 0.000 1.681 229 H HN 0.700 nan 8.280 nan 0.000 0.534 230 S N 1.986 117.748 115.700 0.104 0.000 2.589 230 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 230 S C 1.560 176.317 174.600 0.262 0.000 1.342 230 S CA -0.651 57.641 58.200 0.152 0.000 1.005 230 S CB 0.721 63.983 63.200 0.103 0.000 0.909 230 S HN 0.450 nan 8.310 nan 0.000 0.555 231 I N 0.867 121.603 120.570 0.276 0.000 2.264 231 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 231 I C 2.457 178.789 176.117 0.359 0.000 1.111 231 I CA 1.700 63.223 61.300 0.372 0.000 1.382 231 I CB -1.610 36.600 38.000 0.351 0.000 1.060 231 I HN 0.825 nan 8.210 nan 0.000 0.418 232 K N 1.703 122.235 120.400 0.220 0.000 2.063 232 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 232 K C 1.930 178.673 176.600 0.239 0.000 1.048 232 K CA 1.674 58.058 56.287 0.162 0.000 0.928 232 K CB -0.226 32.323 32.500 0.081 0.000 0.713 232 K HN 0.357 nan 8.250 nan 0.000 0.442 233 E N -0.343 119.998 120.200 0.234 0.000 2.085 233 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 233 E C 1.961 178.791 176.600 0.384 0.000 0.994 233 E CA 1.467 58.028 56.400 0.268 0.000 0.801 233 E CB -0.065 29.745 29.700 0.183 0.000 0.743 233 E HN 0.108 nan 8.360 nan 0.000 0.453 234 V N 1.123 121.300 119.914 0.438 0.000 2.261 234 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 234 V C 2.021 178.277 176.094 0.271 0.000 1.047 234 V CA 1.976 64.482 62.300 0.343 0.000 1.015 234 V CB -0.579 31.422 31.823 0.296 0.000 0.642 234 V HN 0.261 nan 8.190 nan 0.000 0.446 235 F N 1.664 121.703 119.950 0.148 0.000 2.087 235 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 235 F C 2.196 177.956 175.800 -0.066 0.000 1.100 235 F CA 2.349 60.250 58.000 -0.165 0.000 1.226 235 F CB -0.444 38.203 39.000 -0.588 0.000 0.983 235 F HN 0.230 nan 8.300 nan 0.000 0.479 236 D N 0.064 120.528 120.400 0.107 0.000 2.123 236 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 236 D C 2.518 178.788 176.300 -0.050 0.000 0.992 236 D CA 1.705 55.725 54.000 0.032 0.000 0.833 236 D CB -0.667 40.218 40.800 0.141 0.000 0.954 236 D HN 0.272 nan 8.370 nan 0.000 0.455 237 V N 0.508 120.411 119.914 -0.018 0.000 2.343 237 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 237 V C 2.610 178.664 176.094 -0.067 0.000 1.051 237 V CA 1.036 63.297 62.300 -0.065 0.000 1.036 237 V CB -0.414 31.300 31.823 -0.182 0.000 0.654 237 V HN 0.070 nan 8.190 nan 0.000 0.451 238 V N -0.349 119.501 119.914 -0.106 0.000 2.295 238 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 238 V C 2.348 178.384 176.094 -0.097 0.000 1.049 238 V CA 2.031 64.299 62.300 -0.053 0.000 1.024 238 V CB -0.647 31.178 31.823 0.004 0.000 0.648 238 V HN 0.495 nan 8.190 nan 0.000 0.447 239 L N 0.701 121.711 121.223 -0.355 0.000 1.970 239 L HA -0.241 4.098 4.340 -0.000 0.000 0.212 239 L C 2.385 179.177 176.870 -0.130 0.000 1.071 239 L CA 2.582 57.214 54.840 -0.347 0.000 0.751 239 L CB -0.919 40.822 42.059 -0.531 0.000 0.889 239 L HN 0.479 nan 8.230 nan 0.000 0.432 240 D N -1.879 118.470 120.400 -0.085 0.000 2.104 240 D HA -0.321 4.319 4.640 -0.000 0.000 0.194 240 D C 2.144 178.445 176.300 0.002 0.000 0.994 240 D CA 1.788 55.769 54.000 -0.031 0.000 0.830 240 D CB -0.232 40.560 40.800 -0.013 0.000 0.959 240 D HN 0.531 nan 8.370 nan 0.000 0.452 241 Y N 1.102 121.361 120.300 -0.069 0.000 2.097 241 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 241 Y C 2.398 178.288 175.900 -0.016 0.000 1.152 241 Y CA 1.608 59.687 58.100 -0.035 0.000 1.136 241 Y CB -0.505 37.944 38.460 -0.018 0.000 0.975 241 Y HN -0.155 nan 8.280 nan 0.000 0.498 242 V N -0.110 119.896 119.914 0.154 0.000 2.667 242 V HA -0.027 4.093 4.120 -0.000 0.000 0.252 242 V C 1.429 177.491 176.094 -0.054 0.000 1.065 242 V CA 1.630 63.968 62.300 0.063 0.000 1.083 242 V CB -1.019 30.840 31.823 0.060 0.000 0.692 242 V HN 0.796 nan 8.190 nan 0.000 0.468 243 G N -0.110 108.652 108.800 -0.062 0.000 2.291 243 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.271 243 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.271 243 G C 0.021 174.888 174.900 -0.055 0.000 1.099 243 G CA 0.356 45.415 45.100 -0.068 0.000 0.919 243 G HN 1.028 nan 8.290 nan 0.000 0.496 249 P HA 0.281 nan 4.420 nan 0.000 0.262 249 P C 0.261 177.514 177.300 -0.077 0.000 1.182 249 P CA -0.323 62.765 63.100 -0.019 0.000 0.761 249 P CB 0.939 32.632 31.700 -0.012 0.000 0.795 250 V N 6.063 125.882 119.914 -0.158 0.000 2.557 250 V HA 0.052 4.172 4.120 -0.000 0.000 0.301 250 V C -1.637 174.311 176.094 -0.244 0.000 1.026 250 V CA -1.082 61.015 62.300 -0.338 0.000 1.137 250 V CB -0.019 31.250 31.823 -0.923 0.000 0.917 250 V HN 0.629 nan 8.190 nan 0.000 0.484 251 P HA 0.189 nan 4.420 nan 0.000 0.276 251 P C -0.781 176.452 177.300 -0.112 0.000 1.230 251 P CA -0.099 62.933 63.100 -0.113 0.000 0.776 251 P CB 1.064 32.721 31.700 -0.073 0.000 0.888 252 V N 3.683 123.555 119.914 -0.069 0.000 2.385 252 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 252 V C 1.456 177.543 176.094 -0.012 0.000 1.043 252 V CA 0.370 62.649 62.300 -0.036 0.000 0.906 252 V CB 0.467 32.278 31.823 -0.019 0.000 0.995 252 V HN 0.581 nan 8.190 nan 0.000 0.467 253 V N 4.650 124.567 119.914 0.005 0.000 2.602 253 V HA 0.493 4.613 4.120 -0.000 0.000 0.235 253 V C 1.550 177.658 176.094 0.024 0.000 1.087 253 V CA 1.384 63.692 62.300 0.013 0.000 1.117 253 V CB -0.435 31.401 31.823 0.021 0.000 0.820 253 V HN 0.785 nan 8.190 nan 0.000 0.490 254 A N 0.546 123.388 122.820 0.036 0.000 3.754 254 A HA 0.615 4.935 4.320 -0.000 0.000 0.165 254 A C -1.854 175.751 177.584 0.035 0.000 1.775 254 A CA 0.257 52.318 52.037 0.040 0.000 1.457 254 A CB -1.252 17.780 19.000 0.053 0.000 1.597 254 A HN 0.502 nan 8.150 nan 0.000 0.658 255 P HA 0.429 nan 4.420 nan 0.000 0.282 255 P C 0.015 177.345 177.300 0.050 0.000 1.249 255 P CA -0.076 63.055 63.100 0.051 0.000 0.806 255 P CB 0.593 32.325 31.700 0.053 0.000 0.984 256 G N 0.742 109.577 108.800 0.058 0.000 2.630 256 G HA2 0.222 4.182 3.960 -0.000 0.000 0.236 256 G HA3 0.222 4.182 3.960 -0.000 0.000 0.236 256 G C 1.205 176.144 174.900 0.065 0.000 1.248 256 G CA 0.075 45.211 45.100 0.060 0.000 0.844 256 G HN 0.538 nan 8.290 nan 0.000 0.588 257 A N 0.693 123.549 122.820 0.059 0.000 1.903 257 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 257 A C 1.897 179.528 177.584 0.079 0.000 1.191 257 A CA 2.312 54.379 52.037 0.051 0.000 0.638 257 A CB -0.337 18.690 19.000 0.045 0.000 0.823 257 A HN 0.524 nan 8.150 nan 0.000 0.451 258 D N -0.054 120.431 120.400 0.142 0.000 2.340 258 D HA 0.126 4.766 4.640 -0.000 0.000 0.220 258 D C -0.629 175.846 176.300 0.291 0.000 1.039 258 D CA 0.142 54.313 54.000 0.285 0.000 0.866 258 D CB -0.121 40.859 40.800 0.299 0.000 0.913 258 D HN 0.335 nan 8.370 nan 0.000 0.523 259 D N -0.107 120.396 120.400 0.172 0.000 2.317 259 D HA 0.117 4.757 4.640 -0.000 0.000 0.252 259 D C -0.243 176.138 176.300 0.135 0.000 1.174 259 D CA -0.206 53.876 54.000 0.137 0.000 0.866 259 D CB 1.496 42.352 40.800 0.094 0.000 1.127 259 D HN -0.213 nan 8.370 nan 0.000 0.467 260 V N 6.094 126.093 119.914 0.142 0.000 2.488 260 V HA 0.106 4.226 4.120 -0.000 0.000 0.277 260 V C -1.231 174.905 176.094 0.070 0.000 1.046 260 V CA -1.124 61.249 62.300 0.122 0.000 0.986 260 V CB 1.334 33.241 31.823 0.139 0.000 0.989 260 V HN 0.527 nan 8.190 nan 0.000 0.475 261 P HA -0.118 nan 4.420 nan 0.000 0.216 261 P C 0.425 177.740 177.300 0.025 0.000 1.157 261 P CA 1.234 64.355 63.100 0.034 0.000 0.880 261 P CB 0.261 31.974 31.700 0.021 0.000 0.791 262 S N -1.211 114.498 115.700 0.014 0.000 2.677 262 S HA 0.462 4.931 4.470 -0.000 0.000 0.283 262 S C -1.427 173.163 174.600 -0.016 0.000 1.159 262 S CA -0.667 57.529 58.200 -0.006 0.000 1.001 262 S CB 0.767 63.956 63.200 -0.019 0.000 1.032 262 S HN -0.280 nan 8.310 nan 0.000 0.487 263 V N 5.515 125.411 119.914 -0.031 0.000 2.380 263 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 263 V C -0.903 175.147 176.094 -0.072 0.000 1.015 263 V CA -0.516 61.758 62.300 -0.043 0.000 0.834 263 V CB 1.423 33.231 31.823 -0.025 0.000 1.009 263 V HN 0.700 nan 8.190 nan 0.000 0.428 264 V N 5.959 125.826 119.914 -0.078 0.000 2.777 264 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 264 V C -0.490 175.559 176.094 -0.076 0.000 1.112 264 V CA -0.541 61.714 62.300 -0.075 0.000 0.917 264 V CB 2.269 34.046 31.823 -0.077 0.000 1.018 264 V HN 0.663 nan 8.190 nan 0.000 0.426 265 L N 2.973 124.171 121.223 -0.040 0.000 2.325 265 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 265 L C -0.038 176.830 176.870 -0.003 0.000 1.054 265 L CA -0.450 54.370 54.840 -0.034 0.000 0.804 265 L CB 1.242 43.325 42.059 0.039 0.000 1.200 265 L HN 0.570 nan 8.230 nan 0.000 0.436 266 D N 4.916 125.305 120.400 -0.020 0.000 2.336 266 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 266 D C -1.749 174.605 176.300 0.090 0.000 1.213 266 D CA -1.626 52.389 54.000 0.024 0.000 0.870 266 D CB 1.517 42.315 40.800 -0.002 0.000 1.076 266 D HN 0.264 nan 8.370 nan 0.000 0.483 267 P HA -0.010 nan 4.420 nan 0.000 0.257 267 P C 1.097 178.534 177.300 0.229 0.000 1.281 267 P CA 0.087 63.325 63.100 0.231 0.000 0.826 267 P CB 0.139 32.032 31.700 0.323 0.000 1.237 268 S N 0.793 116.587 115.700 0.157 0.000 2.370 268 S HA -0.220 4.249 4.470 -0.000 0.000 0.226 268 S C 2.079 176.785 174.600 0.177 0.000 1.033 268 S CA 1.082 59.367 58.200 0.140 0.000 1.011 268 S CB -1.034 62.220 63.200 0.090 0.000 0.852 268 S HN 0.116 nan 8.310 nan 0.000 0.457 269 K N 0.882 121.400 120.400 0.196 0.000 2.147 269 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 269 K C 1.962 178.791 176.600 0.382 0.000 1.049 269 K CA 1.674 58.111 56.287 0.250 0.000 0.936 269 K CB -0.491 32.139 32.500 0.216 0.000 0.722 269 K HN 0.545 nan 8.250 nan 0.000 0.446 270 T N 0.848 115.659 114.554 0.427 0.000 2.812 270 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 270 T C 1.365 176.324 174.700 0.431 0.000 1.042 270 T CA 1.242 63.614 62.100 0.454 0.000 1.140 270 T CB -0.102 68.968 68.868 0.337 0.000 0.870 270 T HN 0.382 nan 8.240 nan 0.000 0.445 271 E N 1.016 121.440 120.200 0.374 0.000 2.023 271 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 271 E C 2.502 179.228 176.600 0.209 0.000 1.003 271 E CA 1.625 58.192 56.400 0.278 0.000 0.809 271 E CB -0.450 29.354 29.700 0.174 0.000 0.755 271 E HN 0.342 nan 8.360 nan 0.000 0.449 272 T N 1.285 115.943 114.554 0.174 0.000 2.570 272 T HA -0.237 4.112 4.350 -0.000 0.000 0.266 272 T C 1.735 176.498 174.700 0.105 0.000 1.071 272 T CA 1.867 64.043 62.100 0.125 0.000 1.172 272 T CB -0.341 68.598 68.868 0.118 0.000 0.864 272 T HN 0.248 nan 8.240 nan 0.000 0.421 273 E N -0.548 119.726 120.200 0.124 0.000 2.158 273 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 273 E C 1.623 178.079 176.600 -0.239 0.000 0.982 273 E CA 0.732 57.109 56.400 -0.039 0.000 0.823 273 E CB -0.033 29.676 29.700 0.015 0.000 0.766 273 E HN 0.494 nan 8.360 nan 0.000 0.468 274 F N -0.511 119.436 119.950 -0.005 0.000 2.717 274 F HA 0.257 4.784 4.527 -0.000 0.000 0.297 274 F C 1.451 177.293 175.800 0.069 0.000 1.113 274 F CA 0.411 58.403 58.000 -0.014 0.000 1.319 274 F CB 1.029 39.983 39.000 -0.077 0.000 1.097 274 F HN 0.006 nan 8.300 nan 0.000 0.595 275 G N 0.636 109.581 108.800 0.241 0.000 2.249 275 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.273 275 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.273 275 G C -0.145 174.897 174.900 0.236 0.000 1.036 275 G CA 0.223 45.435 45.100 0.187 0.000 0.824 275 G HN 0.423 nan 8.290 nan 0.000 0.504 276 W N 0.333 121.691 121.300 0.098 0.000 2.512 276 W HA 0.759 5.419 4.660 -0.000 0.000 0.335 276 W C -0.022 176.519 176.519 0.037 0.000 1.088 276 W CA -1.197 56.175 57.345 0.045 0.000 1.236 276 W CB 1.103 30.558 29.460 -0.008 0.000 1.307 276 W HN 0.137 nan 8.180 nan 0.000 0.567 277 K N 4.109 123.942 120.400 -0.945 0.000 2.543 277 K HA 0.614 4.934 4.320 -0.000 0.000 0.255 277 K C -1.061 174.715 176.600 -1.372 0.000 0.934 277 K CA -0.864 54.770 56.287 -1.087 0.000 0.810 277 K CB 1.650 33.892 32.500 -0.430 0.000 1.315 277 K HN 0.578 nan 8.250 nan 0.000 0.433 278 A N 3.269 125.313 122.820 -1.294 0.000 2.492 278 A HA 0.152 4.472 4.320 -0.000 0.000 0.254 278 A C 0.202 177.602 177.584 -0.306 0.000 1.091 278 A CA 0.220 51.892 52.037 -0.609 0.000 0.768 278 A CB 0.232 19.089 19.000 -0.239 0.000 1.028 278 A HN 0.878 nan 8.150 nan 0.000 0.498 279 K N 1.633 121.917 120.400 -0.193 0.000 2.334 279 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 279 K C -0.262 176.306 176.600 -0.054 0.000 1.045 279 K CA 0.374 56.592 56.287 -0.115 0.000 1.004 279 K CB 0.414 32.857 32.500 -0.095 0.000 0.837 279 K HN 0.521 nan 8.250 nan 0.000 0.510 280 V N 4.321 124.218 119.914 -0.029 0.000 2.385 280 V HA 0.014 4.134 4.120 -0.000 0.000 0.269 280 V C -0.056 176.051 176.094 0.021 0.000 1.043 280 V CA -1.032 61.263 62.300 -0.008 0.000 0.906 280 V CB 0.713 32.529 31.823 -0.011 0.000 0.995 280 V HN 0.275 nan 8.190 nan 0.000 0.467 281 D N 3.483 123.899 120.400 0.026 0.000 2.393 281 D HA -0.015 4.625 4.640 -0.000 0.000 0.246 281 D C 1.094 177.443 176.300 0.082 0.000 1.275 281 D CA -0.488 53.558 54.000 0.078 0.000 0.979 281 D CB 0.540 41.386 40.800 0.077 0.000 1.101 281 D HN 0.275 nan 8.370 nan 0.000 0.505 282 F N 0.377 120.297 119.950 -0.050 0.000 2.069 282 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 282 F C 2.591 178.278 175.800 -0.188 0.000 1.113 282 F CA 2.534 60.430 58.000 -0.173 0.000 1.214 282 F CB -0.522 38.146 39.000 -0.554 0.000 0.978 282 F HN 0.263 nan 8.300 nan 0.000 0.474 283 K N 0.253 120.479 120.400 -0.290 0.000 2.032 283 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 283 K C 1.805 178.231 176.600 -0.290 0.000 1.048 283 K CA 2.108 58.186 56.287 -0.349 0.000 0.927 283 K CB -1.032 31.399 32.500 -0.115 0.000 0.712 283 K HN 0.518 nan 8.250 nan 0.000 0.441 284 D N -0.610 119.688 120.400 -0.170 0.000 2.178 284 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 284 D C 1.948 178.143 176.300 -0.176 0.000 0.980 284 D CA 1.719 55.638 54.000 -0.135 0.000 0.842 284 D CB -0.561 40.196 40.800 -0.071 0.000 0.948 284 D HN 0.385 nan 8.370 nan 0.000 0.472 285 T N 0.986 115.419 114.554 -0.202 0.000 2.674 285 T HA -0.078 4.271 4.350 -0.000 0.000 0.265 285 T C 1.898 176.416 174.700 -0.304 0.000 1.039 285 T CA 0.589 62.572 62.100 -0.195 0.000 1.150 285 T CB -0.008 68.800 68.868 -0.099 0.000 0.864 285 T HN 0.079 nan 8.240 nan 0.000 0.427 286 I N 1.490 121.777 120.570 -0.472 0.000 2.252 286 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 286 I C 2.631 178.483 176.117 -0.441 0.000 1.102 286 I CA 1.363 62.356 61.300 -0.512 0.000 1.385 286 I CB -1.957 35.618 38.000 -0.708 0.000 1.064 286 I HN 0.246 nan 8.210 nan 0.000 0.414 287 T N 1.205 115.526 114.554 -0.389 0.000 2.684 287 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 287 T C 1.950 176.447 174.700 -0.337 0.000 1.036 287 T CA 1.688 63.577 62.100 -0.352 0.000 1.148 287 T CB -0.732 68.039 68.868 -0.162 0.000 0.863 287 T HN 0.540 nan 8.240 nan 0.000 0.436 288 G N 0.496 109.151 108.800 -0.243 0.000 2.448 288 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 288 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 288 G C 1.521 176.277 174.900 -0.241 0.000 1.127 288 G CA 1.004 45.995 45.100 -0.181 0.000 0.766 288 G HN 0.436 nan 8.290 nan 0.000 0.552 289 Q N 0.235 119.819 119.800 -0.361 0.000 2.046 289 Q HA 0.067 4.406 4.340 -0.000 0.000 0.200 289 Q C 2.469 178.025 176.000 -0.740 0.000 0.975 289 Q CA 1.094 56.583 55.803 -0.522 0.000 0.836 289 Q CB -0.431 28.003 28.738 -0.507 0.000 0.896 289 Q HN 0.477 nan 8.270 nan 0.000 0.428 290 L N -0.110 120.702 121.223 -0.686 0.000 2.083 290 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 290 L C 2.431 178.978 176.870 -0.540 0.000 1.083 290 L CA 0.963 55.345 54.840 -0.764 0.000 0.752 290 L CB -0.802 40.595 42.059 -1.104 0.000 0.899 290 L HN 0.306 nan 8.230 nan 0.000 0.433 291 A N -0.588 121.999 122.820 -0.387 0.000 1.933 291 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 291 A C 2.030 179.578 177.584 -0.060 0.000 1.175 291 A CA 1.549 53.540 52.037 -0.076 0.000 0.628 291 A CB -1.011 17.981 19.000 -0.014 0.000 0.814 291 A HN 0.618 nan 8.150 nan 0.000 0.444 292 W N -0.527 120.615 121.300 -0.264 0.000 2.388 292 W HA -0.183 4.477 4.660 -0.000 0.000 0.294 292 W C 1.837 178.314 176.519 -0.069 0.000 1.212 292 W CA 1.897 59.167 57.345 -0.126 0.000 1.271 292 W CB -0.251 29.109 29.460 -0.168 0.000 1.126 292 W HN 0.450 nan 8.180 nan 0.000 0.535 293 Y N 0.606 120.922 120.300 0.027 0.000 2.181 293 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 293 Y C 2.250 178.053 175.900 -0.162 0.000 1.146 293 Y CA 1.447 59.447 58.100 -0.166 0.000 1.164 293 Y CB -1.468 36.580 38.460 -0.686 0.000 0.982 293 Y HN -0.092 nan 8.280 nan 0.000 0.515 294 D N 0.039 120.462 120.400 0.038 0.000 2.149 294 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 294 D C 1.918 178.106 176.300 -0.186 0.000 0.990 294 D CA 1.445 55.478 54.000 0.055 0.000 0.839 294 D CB -0.109 40.759 40.800 0.114 0.000 0.948 294 D HN 0.348 nan 8.370 nan 0.000 0.460 295 K N -1.041 119.083 120.400 -0.461 0.000 2.137 295 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 295 K C 1.054 176.971 176.600 -1.139 0.000 1.052 295 K CA 0.736 56.474 56.287 -0.916 0.000 0.961 295 K CB 0.161 31.806 32.500 -1.424 0.000 0.741 295 K HN 0.239 nan 8.250 nan 0.000 0.452 296 Y N -0.405 119.508 120.300 -0.646 0.000 2.527 296 Y HA 0.307 4.857 4.550 -0.000 0.000 0.247 296 Y C 0.701 176.386 175.900 -0.358 0.000 1.138 296 Y CA -0.181 57.472 58.100 -0.746 0.000 1.228 296 Y CB 1.043 38.619 38.460 -1.474 0.000 1.252 296 Y HN 0.122 nan 8.280 nan 0.000 0.531 297 G N 0.381 109.135 108.800 -0.077 0.000 2.795 297 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.664 297 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.664 297 G C -0.770 174.235 174.900 0.175 0.000 1.381 297 G CA -0.692 44.452 45.100 0.074 0.000 0.853 297 G HN 0.010 nan 8.290 nan 0.000 0.545 298 V N 1.864 121.809 119.914 0.053 0.000 2.302 298 V HA 0.514 4.634 4.120 -0.000 0.000 0.244 298 V C 1.044 177.201 176.094 0.105 0.000 1.160 298 V CA 1.162 63.403 62.300 -0.099 0.000 1.127 298 V CB 0.024 31.647 31.823 -0.334 0.000 1.253 298 V HN 1.111 nan 8.190 nan 0.000 0.496 299 T N 1.817 116.557 114.554 0.311 0.000 2.906 299 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 299 T C 0.208 175.109 174.700 0.335 0.000 1.061 299 T CA -0.503 61.765 62.100 0.279 0.000 1.000 299 T CB 1.844 70.874 68.868 0.270 0.000 1.103 299 T HN 0.709 nan 8.240 nan 0.000 0.486 300 D N 2.370 122.894 120.400 0.207 0.000 2.395 300 D HA 0.096 4.736 4.640 -0.000 0.000 0.213 300 D C 1.283 177.670 176.300 0.144 0.000 1.110 300 D CA -0.053 54.039 54.000 0.155 0.000 0.835 300 D CB -0.250 40.603 40.800 0.089 0.000 0.965 300 D HN 0.680 nan 8.370 nan 0.000 0.505 301 I N -4.406 116.269 120.570 0.175 0.000 4.154 301 I HA 0.409 4.579 4.170 -0.000 0.000 0.334 301 I C -0.113 176.059 176.117 0.093 0.000 1.371 301 I CA -0.728 60.637 61.300 0.109 0.000 1.110 301 I CB -0.097 37.944 38.000 0.067 0.000 1.085 301 I HN -0.272 nan 8.210 nan 0.000 0.398 302 F N 3.397 123.385 119.950 0.063 0.000 2.487 302 F HA 0.314 4.841 4.527 -0.000 0.000 0.364 302 F C 0.874 176.574 175.800 -0.166 0.000 1.126 302 F CA -0.018 57.940 58.000 -0.070 0.000 1.135 302 F CB 0.515 39.398 39.000 -0.196 0.000 1.127 302 F HN 0.031 nan 8.300 nan 0.000 0.559 303 S N 5.459 120.782 115.700 -0.629 0.000 2.513 303 S HA 0.177 4.647 4.470 -0.000 0.000 0.276 303 S C 0.718 174.990 174.600 -0.546 0.000 1.254 303 S CA -0.613 57.329 58.200 -0.429 0.000 1.053 303 S CB 0.289 63.318 63.200 -0.284 0.000 0.958 303 S HN 0.695 nan 8.310 nan 0.000 0.491 304 H N 4.235 123.286 119.070 -0.031 0.000 2.526 304 H HA 0.299 4.855 4.556 -0.000 0.000 0.274 304 H C -0.081 175.262 175.328 0.025 0.000 0.999 304 H CA 0.139 56.226 56.048 0.065 0.000 1.157 304 H CB 0.039 29.890 29.762 0.149 0.000 1.407 304 H HN 0.392 nan 8.280 nan 0.000 0.568 305 L N 0.933 122.188 121.223 0.054 0.000 2.357 305 L HA 0.188 4.528 4.340 -0.000 0.000 0.273 305 L C 0.739 177.608 176.870 -0.002 0.000 1.080 305 L CA -0.392 54.472 54.840 0.039 0.000 0.803 305 L CB 1.430 43.507 42.059 0.031 0.000 1.174 305 L HN -0.003 nan 8.230 nan 0.000 0.443 306 S N 0.000 115.711 115.700 0.019 0.000 2.498 306 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 306 S CA 0.000 58.206 58.200 0.011 0.000 1.107 306 S CB 0.000 63.218 63.200 0.030 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517