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 1q1b_1_A DATA FIRST_RESID 4 DATA SEQUENCE VQLQNVTKAW GEVVVSKDIN LDIHEGEFVV FVGPSGCGKS TLLRMIAGLE DATA SEQUENCE TITSGDLFIG EKRMNDTPPA ERGVGMVFQS YALYPHLSVA ENMSFGLKLA DATA SEQUENCE GAKKEVINQR VNQVAEVLQL AHLLDRKPKA LSGGQRQRVA IGRTLVAEPS DATA SEQUENCE VFLLDEPLSN LDAALRVQMR IEISRLHKRL GRTMIYVTHD QVEAMTLADK DATA SEQUENCE IVVLDAGRVA QVGKPLELYH YPADRFVAGF IGSPKMNFLP VKVTATAIDQ DATA SEQUENCE VQVELPMPNR QQVWLPVESR DVQVGANMSL GIRPEHLLPS DIADVILEGE DATA SEQUENCE VQVVEQLGNE TQIHIQIPSI RQNLVYRQND VVLVEEGATF AIGLPPERCH DATA SEQUENCE LFREDGTACR RLHKEPG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.119 176.094 0.042 0.000 1.182 4 V CA 0.000 62.332 62.300 0.054 0.000 1.235 4 V CB 0.000 31.854 31.823 0.051 0.000 1.184 5 Q N 3.029 122.881 119.800 0.087 0.000 2.391 5 Q HA 0.824 5.164 4.340 0.000 0.000 0.279 5 Q C -2.503 173.582 176.000 0.143 0.000 1.028 5 Q CA -0.722 55.123 55.803 0.070 0.000 0.836 5 Q CB 2.534 31.276 28.738 0.006 0.000 1.414 5 Q HN 0.620 nan 8.270 nan 0.000 0.397 6 L N 2.221 123.504 121.223 0.100 0.000 2.386 6 L HA 0.516 4.856 4.340 0.000 0.000 0.271 6 L C -1.124 175.797 176.870 0.084 0.000 0.993 6 L CA -0.156 54.750 54.840 0.110 0.000 0.819 6 L CB 2.259 44.362 42.059 0.072 0.000 1.294 6 L HN 0.630 nan 8.230 nan 0.000 0.414 7 Q N 2.541 122.406 119.800 0.109 0.000 2.337 7 Q HA 0.398 4.738 4.340 0.000 0.000 0.264 7 Q C -0.388 175.645 176.000 0.055 0.000 1.007 7 Q CA -0.537 55.311 55.803 0.075 0.000 0.727 7 Q CB 1.148 29.947 28.738 0.101 0.000 1.256 7 Q HN 0.640 nan 8.270 nan 0.000 0.467 8 N N -0.817 117.897 118.700 0.023 0.000 2.753 8 N HA -0.174 4.566 4.740 0.000 0.000 0.251 8 N C -0.504 175.003 175.510 -0.005 0.000 1.097 8 N CA 0.721 53.775 53.050 0.006 0.000 0.786 8 N CB -1.237 37.256 38.487 0.009 0.000 1.137 8 N HN 0.333 nan 8.380 nan 0.000 0.566 9 V N 0.413 120.326 119.914 -0.001 0.000 2.681 9 V HA 0.063 4.183 4.120 0.000 0.000 0.306 9 V C 1.028 177.096 176.094 -0.044 0.000 1.077 9 V CA 0.889 63.177 62.300 -0.019 0.000 1.224 9 V CB 0.736 32.553 31.823 -0.011 0.000 0.879 9 V HN 0.307 nan 8.190 nan 0.000 0.494 10 T N 5.762 120.278 114.554 -0.063 0.000 2.923 10 T HA 0.573 4.923 4.350 0.000 0.000 0.311 10 T C -0.779 173.845 174.700 -0.128 0.000 1.183 10 T CA -0.870 61.178 62.100 -0.086 0.000 1.020 10 T CB 2.043 70.866 68.868 -0.075 0.000 1.165 10 T HN 0.765 nan 8.240 nan 0.000 0.482 11 K N 0.930 121.231 120.400 -0.164 0.000 2.543 11 K HA 0.780 5.100 4.320 0.000 0.000 0.255 11 K C -1.949 174.461 176.600 -0.316 0.000 0.934 11 K CA -0.627 55.498 56.287 -0.270 0.000 0.810 11 K CB 1.810 34.127 32.500 -0.305 0.000 1.315 11 K HN 0.838 nan 8.250 nan 0.000 0.433 12 A N 2.792 125.355 122.820 -0.429 0.000 2.609 12 A HA 0.663 4.983 4.320 0.000 0.000 0.291 12 A C -2.308 174.982 177.584 -0.489 0.000 1.096 12 A CA -0.860 50.954 52.037 -0.372 0.000 0.684 12 A CB 0.826 19.735 19.000 -0.151 0.000 1.282 12 A HN 0.713 nan 8.150 nan 0.000 0.412 13 W N 1.389 122.680 121.300 -0.014 0.000 2.317 13 W HA 0.529 5.189 4.660 0.000 0.000 0.290 13 W C 1.051 177.562 176.519 -0.012 0.000 0.937 13 W CA 0.424 57.761 57.345 -0.013 0.000 1.790 13 W CB 1.203 30.655 29.460 -0.013 0.000 1.847 13 W HN 1.775 nan 8.180 nan 0.000 0.411 14 G N 1.676 110.556 108.800 0.133 0.000 5.045 14 G HA2 -0.438 3.522 3.960 0.000 0.000 0.229 14 G HA3 -0.438 3.522 3.960 0.000 0.000 0.229 14 G C 1.076 176.004 174.900 0.047 0.000 1.440 14 G CA 1.200 46.348 45.100 0.081 0.000 0.936 14 G HN 0.528 nan 8.290 nan 0.000 0.690 15 E N -0.905 119.332 120.200 0.061 0.000 2.489 15 E HA 0.392 4.742 4.350 0.000 0.000 0.208 15 E C 0.561 177.187 176.600 0.042 0.000 0.814 15 E CA 0.355 56.776 56.400 0.035 0.000 1.348 15 E CB 0.210 29.927 29.700 0.029 0.000 1.334 15 E HN 0.566 nan 8.360 nan 0.000 0.672 16 V N 3.360 123.326 119.914 0.088 0.000 2.416 16 V HA 0.054 4.174 4.120 0.000 0.000 0.267 16 V C 0.077 176.222 176.094 0.084 0.000 1.007 16 V CA 0.114 62.479 62.300 0.109 0.000 1.102 16 V CB 0.466 32.406 31.823 0.195 0.000 1.035 16 V HN 0.115 nan 8.190 nan 0.000 0.473 17 V N 6.272 126.201 119.914 0.024 0.000 2.439 17 V HA 0.299 4.419 4.120 0.000 0.000 0.282 17 V C 0.644 176.727 176.094 -0.019 0.000 1.039 17 V CA 0.048 62.333 62.300 -0.026 0.000 0.913 17 V CB 1.640 33.437 31.823 -0.043 0.000 0.983 17 V HN 0.747 nan 8.190 nan 0.000 0.460 18 V N 0.741 120.627 119.914 -0.048 0.000 3.252 18 V HA 0.544 4.664 4.120 0.000 0.000 0.320 18 V C 0.247 176.305 176.094 -0.060 0.000 1.459 18 V CA 0.274 62.559 62.300 -0.026 0.000 1.095 18 V CB 0.607 32.454 31.823 0.040 0.000 0.997 18 V HN 0.770 nan 8.190 nan 0.000 0.469 19 S N 1.108 116.757 115.700 -0.085 0.000 2.333 19 S HA 0.423 4.893 4.470 0.000 0.000 0.208 19 S C -0.917 173.631 174.600 -0.088 0.000 0.911 19 S CA -0.653 57.494 58.200 -0.089 0.000 1.075 19 S CB 0.431 63.575 63.200 -0.094 0.000 1.293 19 S HN 0.621 nan 8.310 nan 0.000 0.396 20 K N 2.322 122.673 120.400 -0.081 0.000 2.185 20 K HA 0.393 4.713 4.320 0.000 0.000 0.269 20 K C -0.654 175.909 176.600 -0.062 0.000 0.987 20 K CA -0.929 55.316 56.287 -0.070 0.000 0.865 20 K CB 0.591 33.051 32.500 -0.067 0.000 1.090 20 K HN 0.456 nan 8.250 nan 0.000 0.450 21 D N 2.870 123.240 120.400 -0.050 0.000 3.126 21 D HA -0.207 4.433 4.640 0.000 0.000 0.197 21 D C -0.223 176.053 176.300 -0.039 0.000 1.254 21 D CA 1.076 55.053 54.000 -0.038 0.000 0.785 21 D CB -0.804 39.978 40.800 -0.031 0.000 0.861 21 D HN 0.535 nan 8.370 nan 0.000 0.392 22 I N -1.216 119.330 120.570 -0.040 0.000 2.377 22 I HA 0.454 4.624 4.170 0.000 0.000 0.293 22 I C -0.618 175.487 176.117 -0.019 0.000 0.987 22 I CA -0.824 60.450 61.300 -0.044 0.000 1.185 22 I CB 1.558 39.517 38.000 -0.069 0.000 1.341 22 I HN -0.218 nan 8.210 nan 0.000 0.455 23 N N 7.095 125.787 118.700 -0.014 0.000 2.573 23 N HA 0.569 5.309 4.740 0.000 0.000 0.262 23 N C -1.531 173.983 175.510 0.008 0.000 1.029 23 N CA -0.309 52.743 53.050 0.003 0.000 0.882 23 N CB 1.671 40.159 38.487 0.002 0.000 1.204 23 N HN 0.492 nan 8.380 nan 0.000 0.519 24 L N 0.986 122.222 121.223 0.021 0.000 2.322 24 L HA 0.431 4.771 4.340 0.000 0.000 0.281 24 L C -0.111 176.773 176.870 0.023 0.000 1.014 24 L CA -0.438 54.425 54.840 0.039 0.000 0.815 24 L CB 1.559 43.664 42.059 0.077 0.000 1.247 24 L HN 0.409 nan 8.230 nan 0.000 0.421 25 D N 4.354 124.752 120.400 -0.003 0.000 2.458 25 D HA 0.292 4.932 4.640 0.000 0.000 0.258 25 D C -0.606 175.592 176.300 -0.170 0.000 1.134 25 D CA -0.259 53.681 54.000 -0.099 0.000 0.915 25 D CB 0.499 41.230 40.800 -0.114 0.000 1.028 25 D HN 0.352 nan 8.370 nan 0.000 0.508 26 I N 3.643 124.152 120.570 -0.101 0.000 2.337 26 I HA 0.134 4.304 4.170 0.000 0.000 0.291 26 I C 0.448 176.494 176.117 -0.118 0.000 1.046 26 I CA -0.547 60.728 61.300 -0.042 0.000 1.324 26 I CB 0.472 38.500 38.000 0.046 0.000 1.409 26 I HN 0.200 nan 8.210 nan 0.000 0.494 27 H N 3.955 123.065 119.070 0.066 0.000 2.551 27 H HA 0.137 4.693 4.556 -0.000 0.000 0.358 27 H C 0.104 175.469 175.328 0.062 0.000 1.151 27 H CA -0.509 55.573 56.048 0.057 0.000 1.374 27 H CB 0.567 30.361 29.762 0.053 0.000 1.473 27 H HN 0.527 nan 8.280 nan 0.000 0.574 28 E N 1.054 121.357 120.200 0.172 0.000 2.529 28 E HA 0.017 4.367 4.350 0.000 0.000 0.259 28 E C 0.776 177.455 176.600 0.131 0.000 0.966 28 E CA 0.922 57.395 56.400 0.122 0.000 0.937 28 E CB -0.048 29.708 29.700 0.093 0.000 0.923 28 E HN 0.921 nan 8.360 nan 0.000 0.468 29 G N 3.777 112.654 108.800 0.128 0.000 2.241 29 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 29 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 29 G C -0.011 175.028 174.900 0.232 0.000 0.998 29 G CA 0.248 45.433 45.100 0.142 0.000 0.621 29 G HN 0.625 nan 8.290 nan 0.000 0.519 30 E N -0.041 120.283 120.200 0.206 0.000 2.384 30 E HA 0.383 4.733 4.350 0.000 0.000 0.266 30 E C -0.760 175.948 176.600 0.179 0.000 1.012 30 E CA -0.555 55.980 56.400 0.225 0.000 0.901 30 E CB 0.668 30.490 29.700 0.204 0.000 0.967 30 E HN 0.153 nan 8.360 nan 0.000 0.435 31 F N 4.446 124.414 119.950 0.029 0.000 2.334 31 F HA 0.191 4.718 4.527 -0.000 0.000 0.365 31 F C -0.656 175.091 175.800 -0.089 0.000 1.124 31 F CA -0.724 57.155 58.000 -0.202 0.000 1.166 31 F CB 0.268 38.947 39.000 -0.536 0.000 1.355 31 F HN 0.064 nan 8.300 nan 0.000 0.532 32 V N 5.998 125.974 119.914 0.104 0.000 2.539 32 V HA 0.508 4.628 4.120 0.000 0.000 0.292 32 V C -0.319 175.879 176.094 0.173 0.000 1.045 32 V CA -0.783 61.617 62.300 0.166 0.000 0.945 32 V CB 1.650 33.549 31.823 0.126 0.000 0.993 32 V HN 0.366 nan 8.190 nan 0.000 0.464 33 V N 4.320 124.387 119.914 0.255 0.000 2.588 33 V HA 0.477 4.597 4.120 0.000 0.000 0.304 33 V C -0.590 175.766 176.094 0.437 0.000 1.042 33 V CA -0.495 61.975 62.300 0.282 0.000 0.877 33 V CB 1.804 33.773 31.823 0.244 0.000 0.996 33 V HN 0.675 nan 8.190 nan 0.000 0.425 34 F N 4.801 124.840 119.950 0.148 0.000 2.405 34 F HA 0.678 5.205 4.527 0.000 0.000 0.355 34 F C 0.246 176.089 175.800 0.073 0.000 1.121 34 F CA -0.910 57.145 58.000 0.092 0.000 1.112 34 F CB 1.879 40.917 39.000 0.062 0.000 1.126 34 F HN 0.436 nan 8.300 nan 0.000 0.481 35 V N 0.990 121.045 119.914 0.235 0.000 3.102 35 V HA 1.099 5.219 4.120 0.000 0.000 0.312 35 V C -0.414 175.694 176.094 0.024 0.000 1.135 35 V CA -0.602 61.805 62.300 0.178 0.000 1.022 35 V CB 1.498 33.531 31.823 0.351 0.000 1.056 35 V HN 0.969 nan 8.190 nan 0.000 0.436 36 G N 1.220 109.986 108.800 -0.057 0.000 2.352 36 G HA2 0.463 4.423 3.960 0.000 0.000 0.302 36 G HA3 0.463 4.423 3.960 0.000 0.000 0.302 36 G C -3.581 171.279 174.900 -0.067 0.000 1.370 36 G CA -0.112 44.700 45.100 -0.479 0.000 0.918 36 G HN 0.822 nan 8.290 nan 0.000 0.610 37 P HA 0.268 nan 4.420 nan 0.000 0.278 37 P C 1.469 178.894 177.300 0.209 0.000 1.266 37 P CA 0.766 64.021 63.100 0.258 0.000 0.807 37 P CB 1.573 33.406 31.700 0.223 0.000 1.094 38 S N 0.981 116.796 115.700 0.192 0.000 2.570 38 S HA -0.277 4.193 4.470 0.000 0.000 0.328 38 S C 1.662 176.313 174.600 0.086 0.000 1.282 38 S CA 2.099 60.364 58.200 0.108 0.000 1.204 38 S CB -2.294 60.942 63.200 0.060 0.000 1.271 38 S HN 0.767 nan 8.310 nan 0.000 0.449 39 G N -0.228 108.603 108.800 0.052 0.000 3.805 39 G HA2 0.334 4.294 3.960 0.000 0.000 0.290 39 G HA3 0.334 4.294 3.960 0.000 0.000 0.290 39 G C 1.036 175.937 174.900 0.000 0.000 1.077 39 G CA 0.261 45.377 45.100 0.028 0.000 0.852 39 G HN 1.047 nan 8.290 nan 0.000 0.531 40 C N -1.593 117.705 119.300 -0.003 0.000 2.430 40 C HA 0.335 4.795 4.460 0.000 0.000 0.288 40 C C 2.248 177.209 174.990 -0.049 0.000 1.448 40 C CA 0.118 59.099 59.018 -0.061 0.000 1.784 40 C CB -0.969 26.720 27.740 -0.084 0.000 1.776 40 C HN 1.210 nan 8.230 nan 0.000 0.547 41 G N 1.630 110.429 108.800 -0.002 0.000 2.160 41 G HA2 -0.352 3.608 3.960 0.000 0.000 0.251 41 G HA3 -0.352 3.608 3.960 0.000 0.000 0.251 41 G C 0.747 175.655 174.900 0.013 0.000 1.008 41 G CA 0.702 45.808 45.100 0.011 0.000 0.724 41 G HN 0.875 nan 8.290 nan 0.000 0.514 42 K N -0.699 119.717 120.400 0.026 0.000 2.283 42 K HA 0.120 4.440 4.320 0.000 0.000 0.202 42 K C 2.186 178.883 176.600 0.162 0.000 1.048 42 K CA 1.648 57.975 56.287 0.067 0.000 0.948 42 K CB -0.138 32.415 32.500 0.089 0.000 0.742 42 K HN 0.221 nan 8.250 nan 0.000 0.458 43 S N 0.709 116.480 115.700 0.118 0.000 2.406 43 S HA -0.045 4.425 4.470 0.000 0.000 0.224 43 S C 1.783 176.441 174.600 0.096 0.000 1.030 43 S CA 1.200 59.465 58.200 0.108 0.000 0.958 43 S CB -0.176 63.066 63.200 0.070 0.000 0.811 43 S HN 0.425 nan 8.310 nan 0.000 0.489 44 T N 3.228 117.831 114.554 0.081 0.000 2.652 44 T HA -0.049 4.301 4.350 0.000 0.000 0.267 44 T C 1.726 176.473 174.700 0.079 0.000 1.039 44 T CA 0.928 63.073 62.100 0.076 0.000 1.153 44 T CB -0.502 68.407 68.868 0.069 0.000 0.863 44 T HN 0.195 nan 8.240 nan 0.000 0.428 45 L N 0.684 121.956 121.223 0.083 0.000 2.081 45 L HA -0.112 4.228 4.340 0.000 0.000 0.212 45 L C 2.381 179.370 176.870 0.198 0.000 1.080 45 L CA 1.526 56.429 54.840 0.105 0.000 0.754 45 L CB -0.540 41.550 42.059 0.053 0.000 0.893 45 L HN 0.278 nan 8.230 nan 0.000 0.433 46 L N -0.011 121.353 121.223 0.236 0.000 2.056 46 L HA -0.176 4.164 4.340 0.000 0.000 0.207 46 L C 2.730 179.667 176.870 0.111 0.000 1.078 46 L CA 1.610 56.561 54.840 0.186 0.000 0.749 46 L CB -0.592 41.544 42.059 0.129 0.000 0.901 46 L HN 0.130 nan 8.230 nan 0.000 0.433 47 R N -1.152 119.407 120.500 0.097 0.000 2.092 47 R HA -0.093 4.247 4.340 0.000 0.000 0.231 47 R C 2.178 178.517 176.300 0.065 0.000 1.119 47 R CA 1.750 57.896 56.100 0.077 0.000 0.970 47 R CB -0.370 29.971 30.300 0.068 0.000 0.864 47 R HN 0.422 nan 8.270 nan 0.000 0.440 48 M N 0.102 119.738 119.600 0.060 0.000 2.202 48 M HA -0.182 4.298 4.480 0.000 0.000 0.262 48 M C 2.150 178.471 176.300 0.035 0.000 1.063 48 M CA 1.561 56.882 55.300 0.034 0.000 1.097 48 M CB -0.245 32.365 32.600 0.016 0.000 1.382 48 M HN 0.157 nan 8.290 nan 0.000 0.413 49 I N -0.190 120.415 120.570 0.058 0.000 2.500 49 I HA -0.152 4.018 4.170 0.000 0.000 0.252 49 I C 2.437 178.574 176.117 0.034 0.000 1.142 49 I CA 0.783 62.114 61.300 0.051 0.000 1.451 49 I CB -0.259 37.786 38.000 0.075 0.000 1.093 49 I HN 0.210 nan 8.210 nan 0.000 0.430 50 A N -0.106 122.739 122.820 0.041 0.000 2.169 50 A HA 0.243 4.563 4.320 0.000 0.000 0.212 50 A C 1.903 179.507 177.584 0.034 0.000 1.153 50 A CA 1.011 53.070 52.037 0.037 0.000 0.756 50 A CB -0.345 18.689 19.000 0.056 0.000 0.813 50 A HN 0.536 nan 8.150 nan 0.000 0.471 51 G N -0.925 107.894 108.800 0.031 0.000 2.234 51 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 51 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 51 G C 0.839 175.762 174.900 0.038 0.000 0.997 51 G CA 0.264 45.379 45.100 0.024 0.000 0.623 51 G HN 0.453 nan 8.290 nan 0.000 0.514 52 L N 0.228 121.484 121.223 0.054 0.000 2.642 52 L HA 0.188 4.528 4.340 0.000 0.000 0.236 52 L C 0.591 177.502 176.870 0.067 0.000 1.169 52 L CA 0.872 55.751 54.840 0.066 0.000 0.851 52 L CB -0.241 41.866 42.059 0.080 0.000 0.968 52 L HN 0.228 nan 8.230 nan 0.000 0.453 53 E N -0.446 119.787 120.200 0.055 0.000 2.366 53 E HA 0.278 4.628 4.350 0.000 0.000 0.278 53 E C -0.493 176.115 176.600 0.012 0.000 0.923 53 E CA -0.349 56.085 56.400 0.057 0.000 0.761 53 E CB 2.029 31.766 29.700 0.061 0.000 1.231 53 E HN -0.077 nan 8.360 nan 0.000 0.443 54 T N -0.939 113.607 114.554 -0.014 0.000 2.910 54 T HA 0.609 4.959 4.350 0.000 0.000 0.293 54 T C 0.752 175.385 174.700 -0.111 0.000 1.015 54 T CA -0.560 61.506 62.100 -0.056 0.000 1.094 54 T CB 0.444 69.278 68.868 -0.055 0.000 0.968 54 T HN 0.318 nan 8.240 nan 0.000 0.521 55 I N 3.300 123.815 120.570 -0.092 0.000 2.307 55 I HA 0.182 4.352 4.170 0.000 0.000 0.289 55 I C 1.473 177.524 176.117 -0.110 0.000 1.021 55 I CA -0.737 60.502 61.300 -0.102 0.000 1.224 55 I CB 1.453 39.410 38.000 -0.072 0.000 1.376 55 I HN 0.957 nan 8.210 nan 0.000 0.470 56 T N 0.623 115.090 114.554 -0.146 0.000 3.252 56 T HA 0.132 4.482 4.350 0.000 0.000 0.250 56 T C 0.403 175.048 174.700 -0.092 0.000 1.123 56 T CA -0.203 61.820 62.100 -0.128 0.000 1.006 56 T CB -0.089 68.677 68.868 -0.171 0.000 0.992 56 T HN 0.539 nan 8.240 nan 0.000 0.547 57 S N -1.380 114.273 115.700 -0.078 0.000 2.683 57 S HA 0.513 4.983 4.470 0.000 0.000 0.278 57 S C -0.034 174.542 174.600 -0.040 0.000 1.059 57 S CA 0.287 58.455 58.200 -0.054 0.000 0.847 57 S CB 0.715 63.883 63.200 -0.054 0.000 1.078 57 S HN 1.708 nan 8.310 nan 0.000 0.456 58 G N 2.669 111.457 108.800 -0.021 0.000 2.741 58 G HA2 -0.025 3.935 3.960 0.000 0.000 0.222 58 G HA3 -0.025 3.935 3.960 0.000 0.000 0.222 58 G C -1.325 173.578 174.900 0.006 0.000 1.364 58 G CA 0.124 45.226 45.100 0.003 0.000 0.866 58 G HN 0.890 nan 8.290 nan 0.000 0.555 59 D N -0.819 119.615 120.400 0.057 0.000 2.374 59 D HA 0.649 5.289 4.640 0.000 0.000 0.239 59 D C -0.642 175.687 176.300 0.049 0.000 0.991 59 D CA -0.362 53.662 54.000 0.040 0.000 0.960 59 D CB 2.354 43.315 40.800 0.268 0.000 1.284 59 D HN 0.670 nan 8.370 nan 0.000 0.512 60 L N 0.989 122.121 121.223 -0.152 0.000 2.516 60 L HA 0.492 4.832 4.340 0.000 0.000 0.267 60 L C -2.118 174.611 176.870 -0.236 0.000 0.957 60 L CA -0.423 54.390 54.840 -0.045 0.000 0.860 60 L CB 1.252 43.276 42.059 -0.058 0.000 1.265 60 L HN 0.179 nan 8.230 nan 0.000 0.403 61 F N 5.451 125.399 119.950 -0.003 0.000 2.532 61 F HA 0.748 5.275 4.527 0.000 0.000 0.321 61 F C -0.139 175.660 175.800 -0.002 0.000 1.089 61 F CA -0.716 57.282 58.000 -0.004 0.000 0.926 61 F CB 1.985 40.982 39.000 -0.006 0.000 1.168 61 F HN 0.244 nan 8.300 nan 0.000 0.459 62 I N 1.045 121.703 120.570 0.148 0.000 2.607 62 I HA 0.475 4.645 4.170 0.000 0.000 0.290 62 I C 0.561 176.725 176.117 0.079 0.000 1.129 62 I CA -0.498 60.854 61.300 0.087 0.000 1.042 62 I CB 2.010 40.033 38.000 0.038 0.000 1.242 62 I HN 0.786 nan 8.210 nan 0.000 0.421 63 G N 4.120 112.959 108.800 0.065 0.000 2.507 63 G HA2 -0.356 3.604 3.960 0.000 0.000 0.240 63 G HA3 -0.356 3.604 3.960 0.000 0.000 0.240 63 G C 0.603 175.545 174.900 0.070 0.000 1.119 63 G CA 1.382 46.514 45.100 0.054 0.000 0.664 63 G HN 0.737 nan 8.290 nan 0.000 0.516 64 E N -2.323 117.946 120.200 0.115 0.000 1.267 64 E HA 0.023 4.373 4.350 0.000 0.000 0.216 64 E C 0.119 176.889 176.600 0.283 0.000 1.056 64 E CA 0.924 57.411 56.400 0.145 0.000 1.112 64 E CB -0.694 29.057 29.700 0.085 0.000 4.705 64 E HN 0.396 nan 8.360 nan 0.000 0.674 65 K N 1.902 122.410 120.400 0.180 0.000 2.350 65 K HA 0.259 4.579 4.320 0.000 0.000 0.279 65 K C -0.107 176.499 176.600 0.010 0.000 1.027 65 K CA -0.193 56.178 56.287 0.140 0.000 0.969 65 K CB 0.532 33.064 32.500 0.053 0.000 0.954 65 K HN 0.138 nan 8.250 nan 0.000 0.474 66 R N 2.533 122.913 120.500 -0.200 0.000 2.566 66 R HA -0.110 4.230 4.340 0.000 0.000 0.273 66 R C 0.139 176.251 176.300 -0.314 0.000 0.981 66 R CA 0.774 56.485 56.100 -0.649 0.000 1.091 66 R CB 0.319 30.284 30.300 -0.558 0.000 0.924 66 R HN 0.586 nan 8.270 nan 0.000 0.411 67 M N 2.946 122.366 119.600 -0.301 0.000 2.289 67 M HA 0.048 4.528 4.480 0.000 0.000 0.335 67 M C 0.656 176.880 176.300 -0.127 0.000 0.961 67 M CA 0.094 55.302 55.300 -0.153 0.000 1.018 67 M CB -0.007 32.538 32.600 -0.092 0.000 1.678 67 M HN 0.597 nan 8.290 nan 0.000 0.589 68 N N 2.170 120.771 118.700 -0.164 0.000 2.111 68 N HA -0.188 4.552 4.740 0.000 0.000 0.197 68 N C 0.494 175.960 175.510 -0.075 0.000 1.011 68 N CA 1.678 54.661 53.050 -0.113 0.000 0.880 68 N CB -0.036 38.378 38.487 -0.122 0.000 1.031 68 N HN 0.339 nan 8.380 nan 0.000 0.444 69 D N -0.924 119.432 120.400 -0.073 0.000 2.525 69 D HA 0.098 4.738 4.640 0.000 0.000 0.229 69 D C -0.446 175.832 176.300 -0.037 0.000 1.202 69 D CA 0.172 54.144 54.000 -0.047 0.000 0.828 69 D CB 0.179 40.953 40.800 -0.044 0.000 1.008 69 D HN 0.057 nan 8.370 nan 0.000 0.493 70 T N 3.651 118.182 114.554 -0.038 0.000 2.744 70 T HA 0.241 4.591 4.350 0.000 0.000 0.291 70 T C -2.340 172.352 174.700 -0.013 0.000 0.957 70 T CA -1.368 60.716 62.100 -0.027 0.000 1.002 70 T CB 1.801 70.650 68.868 -0.031 0.000 0.919 70 T HN 0.006 nan 8.240 nan 0.000 0.468 71 P HA 0.029 nan 4.420 nan 0.000 0.261 71 P C -2.122 175.184 177.300 0.010 0.000 1.173 71 P CA -1.004 62.100 63.100 0.006 0.000 0.760 71 P CB 0.314 32.019 31.700 0.008 0.000 0.783 72 P HA -0.284 nan 4.420 nan 0.000 0.222 72 P C 1.338 178.652 177.300 0.024 0.000 1.157 72 P CA 2.818 65.935 63.100 0.029 0.000 0.905 72 P CB -0.482 31.248 31.700 0.049 0.000 0.792 73 A N -1.280 121.556 122.820 0.028 0.000 2.239 73 A HA -0.116 4.204 4.320 0.000 0.000 0.209 73 A C 1.592 179.177 177.584 0.002 0.000 1.171 73 A CA 1.129 53.178 52.037 0.021 0.000 0.768 73 A CB -0.854 18.165 19.000 0.030 0.000 0.790 73 A HN 0.272 nan 8.150 nan 0.000 0.478 74 E N -1.224 118.975 120.200 -0.002 0.000 2.562 74 E HA 0.094 4.444 4.350 0.000 0.000 0.214 74 E C 1.408 177.999 176.600 -0.014 0.000 0.979 74 E CA -0.257 56.137 56.400 -0.010 0.000 1.002 74 E CB 0.356 30.051 29.700 -0.009 0.000 1.048 74 E HN 0.517 nan 8.360 nan 0.000 0.488 75 R N 0.010 120.502 120.500 -0.014 0.000 2.236 75 R HA 0.057 4.397 4.340 0.000 0.000 0.208 75 R C 1.195 177.481 176.300 -0.022 0.000 1.036 75 R CA 0.807 56.897 56.100 -0.016 0.000 1.001 75 R CB 0.220 30.513 30.300 -0.011 0.000 0.896 75 R HN 0.187 nan 8.270 nan 0.000 0.464 76 G N 1.175 109.955 108.800 -0.034 0.000 2.141 76 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 76 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 76 G C 0.178 175.030 174.900 -0.080 0.000 0.982 76 G CA 0.186 45.255 45.100 -0.051 0.000 0.662 76 G HN 0.292 nan 8.290 nan 0.000 0.527 77 V N -1.631 118.239 119.914 -0.072 0.000 2.975 77 V HA 1.049 5.169 4.120 0.000 0.000 0.318 77 V C 0.619 176.638 176.094 -0.125 0.000 1.077 77 V CA -0.002 62.240 62.300 -0.097 0.000 1.000 77 V CB 1.983 33.778 31.823 -0.047 0.000 1.066 77 V HN 1.403 nan 8.190 nan 0.000 0.452 78 G N 1.742 110.438 108.800 -0.175 0.000 2.569 78 G HA2 0.747 4.707 3.960 0.000 0.000 0.300 78 G HA3 0.747 4.707 3.960 0.000 0.000 0.300 78 G C -1.275 173.568 174.900 -0.096 0.000 1.269 78 G CA -0.878 44.120 45.100 -0.171 0.000 0.959 78 G HN 1.084 nan 8.290 nan 0.000 0.478 79 M N 0.704 120.250 119.600 -0.090 0.000 2.520 79 M HA 0.705 5.185 4.480 0.000 0.000 0.280 79 M C -1.904 174.226 176.300 -0.283 0.000 1.232 79 M CA -0.642 54.606 55.300 -0.085 0.000 0.892 79 M CB 2.465 35.079 32.600 0.022 0.000 1.728 79 M HN 0.495 nan 8.290 nan 0.000 0.475 80 V N 3.061 122.809 119.914 -0.277 0.000 3.204 80 V HA 0.761 4.881 4.120 0.000 0.000 0.298 80 V C -1.604 174.354 176.094 -0.226 0.000 1.328 80 V CA -0.445 61.521 62.300 -0.557 0.000 1.035 80 V CB 2.594 34.180 31.823 -0.395 0.000 1.095 80 V HN 0.898 nan 8.190 nan 0.000 0.442 81 F N -0.414 119.494 119.950 -0.070 0.000 2.831 81 F HA 0.565 5.092 4.527 -0.000 0.000 0.318 81 F C 0.800 176.628 175.800 0.047 0.000 1.174 81 F CA -0.910 57.094 58.000 0.007 0.000 0.918 81 F CB 0.453 39.490 39.000 0.061 0.000 1.364 81 F HN 0.434 nan 8.300 nan 0.000 0.475 82 Q N 0.531 120.596 119.800 0.440 0.000 2.175 82 Q HA -0.316 4.024 4.340 0.000 0.000 0.234 82 Q C 0.869 177.010 176.000 0.234 0.000 1.081 82 Q CA 2.867 58.838 55.803 0.280 0.000 0.940 82 Q CB -1.132 27.748 28.738 0.237 0.000 1.032 82 Q HN 0.667 nan 8.270 nan 0.000 0.478 83 S N -0.415 115.475 115.700 0.318 0.000 2.256 83 S HA 0.216 4.686 4.470 0.000 0.000 0.210 83 S C -0.933 173.759 174.600 0.153 0.000 1.329 83 S CA -0.490 57.817 58.200 0.179 0.000 1.267 83 S CB -0.365 62.912 63.200 0.128 0.000 1.086 83 S HN 0.278 nan 8.310 nan 0.000 0.468 84 Y N 2.491 122.698 120.300 -0.155 0.000 2.987 84 Y HA 0.183 4.733 4.550 0.000 0.000 0.339 84 Y C 0.622 176.411 175.900 -0.185 0.000 1.272 84 Y CA 0.703 58.598 58.100 -0.341 0.000 1.562 84 Y CB 0.338 38.494 38.460 -0.506 0.000 1.253 84 Y HN 0.561 nan 8.280 nan 0.000 0.604 85 A N 7.260 129.799 122.820 -0.468 0.000 2.274 85 A HA 0.548 4.868 4.320 0.000 0.000 0.309 85 A C -0.662 176.672 177.584 -0.418 0.000 1.226 85 A CA -0.723 51.118 52.037 -0.326 0.000 0.853 85 A CB 0.120 18.957 19.000 -0.271 0.000 1.146 85 A HN 0.799 nan 8.150 nan 0.000 0.518 86 L N 1.006 122.060 121.223 -0.282 0.000 2.454 86 L HA 0.282 4.622 4.340 0.000 0.000 0.256 86 L C -0.593 176.057 176.870 -0.366 0.000 1.136 86 L CA -0.739 53.889 54.840 -0.353 0.000 0.804 86 L CB 0.404 42.355 42.059 -0.179 0.000 1.181 86 L HN 0.647 nan 8.230 nan 0.000 0.469 87 Y N 1.202 121.406 120.300 -0.159 0.000 2.539 87 Y HA 0.140 4.690 4.550 0.000 0.000 0.352 87 Y C -1.473 174.373 175.900 -0.090 0.000 1.004 87 Y CA -2.357 55.653 58.100 -0.149 0.000 1.278 87 Y CB -0.187 38.099 38.460 -0.290 0.000 1.136 87 Y HN 0.384 nan 8.280 nan 0.000 0.528 88 P HA -0.318 nan 4.420 nan 0.000 0.220 88 P C 1.437 178.810 177.300 0.121 0.000 1.155 88 P CA 2.407 65.571 63.100 0.107 0.000 0.880 88 P CB 0.100 31.869 31.700 0.115 0.000 0.790 89 H N -2.432 116.657 119.070 0.032 0.000 2.497 89 H HA 0.120 4.676 4.556 0.000 0.000 0.282 89 H C 0.688 176.032 175.328 0.027 0.000 1.003 89 H CA 0.166 56.226 56.048 0.019 0.000 1.307 89 H CB -0.905 28.861 29.762 0.006 0.000 1.437 89 H HN 0.069 nan 8.280 nan 0.000 0.544 90 L N 3.125 124.027 121.223 -0.535 0.000 2.371 90 L HA 0.118 4.458 4.340 0.000 0.000 0.272 90 L C 0.886 177.684 176.870 -0.120 0.000 1.124 90 L CA 0.016 54.650 54.840 -0.343 0.000 0.816 90 L CB 1.476 43.338 42.059 -0.328 0.000 1.129 90 L HN 0.394 nan 8.230 nan 0.000 0.448 91 S N 2.167 117.827 115.700 -0.067 0.000 2.596 91 S HA 0.153 4.623 4.470 0.000 0.000 0.260 91 S C 1.360 175.946 174.600 -0.023 0.000 1.336 91 S CA -0.467 57.714 58.200 -0.032 0.000 0.993 91 S CB 0.725 63.916 63.200 -0.015 0.000 0.923 91 S HN 0.352 nan 8.310 nan 0.000 0.567 92 V N 1.991 121.892 119.914 -0.022 0.000 2.282 92 V HA -0.211 3.909 4.120 0.000 0.000 0.249 92 V C 3.026 179.120 176.094 -0.001 0.000 1.057 92 V CA 2.506 64.794 62.300 -0.021 0.000 1.032 92 V CB -1.851 29.951 31.823 -0.035 0.000 0.645 92 V HN 1.012 nan 8.190 nan 0.000 0.447 93 A N -0.731 122.091 122.820 0.002 0.000 1.972 93 A HA -0.256 4.064 4.320 0.000 0.000 0.219 93 A C 2.171 179.777 177.584 0.036 0.000 1.169 93 A CA 1.980 54.027 52.037 0.017 0.000 0.635 93 A CB -0.480 18.528 19.000 0.014 0.000 0.810 93 A HN 0.586 nan 8.150 nan 0.000 0.446 94 E N 0.596 120.815 120.200 0.031 0.000 2.077 94 E HA -0.080 4.270 4.350 0.000 0.000 0.193 94 E C 0.772 177.442 176.600 0.116 0.000 0.989 94 E CA 0.653 57.087 56.400 0.056 0.000 0.800 94 E CB -0.045 29.660 29.700 0.008 0.000 0.746 94 E HN 0.668 nan 8.360 nan 0.000 0.452 95 N N -0.460 118.288 118.700 0.080 0.000 2.327 95 N HA 0.018 4.758 4.740 0.000 0.000 0.257 95 N C 0.631 176.201 175.510 0.100 0.000 1.281 95 N CA 0.486 53.597 53.050 0.102 0.000 0.942 95 N CB 0.550 39.046 38.487 0.015 0.000 1.199 95 N HN 0.058 nan 8.380 nan 0.000 0.532 96 M N -1.319 118.340 119.600 0.097 0.000 2.868 96 M HA -0.301 4.179 4.480 0.000 0.000 0.169 96 M C 0.734 177.090 176.300 0.093 0.000 0.664 96 M CA 1.630 56.974 55.300 0.074 0.000 0.646 96 M CB -1.270 31.358 32.600 0.045 0.000 2.344 96 M HN 0.706 nan 8.290 nan 0.000 0.274 97 S N -1.376 114.403 115.700 0.132 0.000 2.649 97 S HA 0.170 4.641 4.470 0.000 0.000 0.246 97 S C 0.779 175.463 174.600 0.140 0.000 1.057 97 S CA -0.009 58.255 58.200 0.107 0.000 1.051 97 S CB -0.125 63.122 63.200 0.078 0.000 1.018 97 S HN 0.443 nan 8.310 nan 0.000 0.569 98 F N 4.317 124.305 119.950 0.064 0.000 2.027 98 F HA 0.121 4.648 4.527 0.000 0.000 0.297 98 F C 1.619 177.458 175.800 0.065 0.000 1.129 98 F CA 1.513 59.566 58.000 0.088 0.000 1.195 98 F CB -1.172 37.953 39.000 0.208 0.000 0.960 98 F HN 0.352 nan 8.300 nan 0.000 0.485 99 G N -0.773 108.104 108.800 0.129 0.000 2.716 99 G HA2 0.246 4.206 3.960 0.000 0.000 0.251 99 G HA3 0.246 4.206 3.960 0.000 0.000 0.251 99 G C 0.470 175.339 174.900 -0.052 0.000 1.224 99 G CA 0.056 45.147 45.100 -0.014 0.000 0.891 99 G HN 0.994 nan 8.290 nan 0.000 0.561 100 L N -2.034 119.148 121.223 -0.069 0.000 5.360 100 L HA -0.275 4.065 4.340 0.000 0.000 0.435 100 L C 2.029 178.858 176.870 -0.069 0.000 0.974 100 L CA 3.009 57.816 54.840 -0.055 0.000 1.285 100 L CB -0.973 41.073 42.059 -0.023 0.000 1.652 100 L HN 0.761 nan 8.230 nan 0.000 0.666 101 K N -0.110 120.226 120.400 -0.107 0.000 2.098 101 K HA 0.091 4.411 4.320 0.000 0.000 0.203 101 K C 1.069 177.581 176.600 -0.147 0.000 1.051 101 K CA 0.638 56.855 56.287 -0.115 0.000 0.957 101 K CB -0.053 32.358 32.500 -0.149 0.000 0.738 101 K HN 0.451 nan 8.250 nan 0.000 0.447 102 L N 2.239 123.334 121.223 -0.213 0.000 2.679 102 L HA 0.045 4.385 4.340 0.000 0.000 0.241 102 L C -0.412 176.389 176.870 -0.115 0.000 1.441 102 L CA 0.340 55.063 54.840 -0.195 0.000 1.181 102 L CB -0.598 41.313 42.059 -0.247 0.000 1.451 102 L HN 0.442 nan 8.230 nan 0.000 0.446 103 A N 0.537 123.303 122.820 -0.090 0.000 4.767 103 A HA 0.165 4.485 4.320 0.000 0.000 0.166 103 A C 0.189 177.744 177.584 -0.049 0.000 1.157 103 A CA 0.027 52.028 52.037 -0.061 0.000 1.161 103 A CB -1.483 17.484 19.000 -0.055 0.000 0.723 103 A HN 0.593 nan 8.150 nan 0.000 0.548 104 G N -0.575 108.197 108.800 -0.046 0.000 2.524 104 G HA2 0.774 4.734 3.960 0.000 0.000 0.310 104 G HA3 0.774 4.734 3.960 0.000 0.000 0.310 104 G C 0.468 175.354 174.900 -0.024 0.000 1.279 104 G CA 0.108 45.188 45.100 -0.033 0.000 0.974 104 G HN 1.941 nan 8.290 nan 0.000 0.484 105 A N 2.226 125.037 122.820 -0.016 0.000 2.711 105 A HA 0.412 4.732 4.320 0.000 0.000 0.242 105 A C 1.050 178.629 177.584 -0.008 0.000 1.607 105 A CA 0.114 52.144 52.037 -0.011 0.000 1.370 105 A CB -1.003 17.993 19.000 -0.007 0.000 0.934 105 A HN 0.671 nan 8.150 nan 0.000 0.628 106 K N -0.794 119.600 120.400 -0.011 0.000 1.135 106 K HA -0.239 4.081 4.320 0.000 0.000 0.764 106 K C 0.876 177.474 176.600 -0.003 0.000 1.864 106 K CA 1.130 57.412 56.287 -0.008 0.000 1.361 106 K CB -0.568 31.929 32.500 -0.006 0.000 2.469 106 K HN 0.548 nan 8.250 nan 0.000 0.418 107 K N 1.509 121.908 120.400 -0.000 0.000 2.189 107 K HA -0.264 4.056 4.320 0.000 0.000 0.207 107 K C 1.668 178.271 176.600 0.005 0.000 1.046 107 K CA 2.608 58.898 56.287 0.004 0.000 0.928 107 K CB -0.013 32.491 32.500 0.005 0.000 0.720 107 K HN 0.438 nan 8.250 nan 0.000 0.458 108 E N -0.215 119.987 120.200 0.003 0.000 2.026 108 E HA -0.247 4.103 4.350 0.000 0.000 0.206 108 E C 1.996 178.599 176.600 0.006 0.000 1.028 108 E CA 2.260 58.662 56.400 0.004 0.000 0.845 108 E CB -0.172 29.529 29.700 0.003 0.000 0.772 108 E HN 0.120 nan 8.360 nan 0.000 0.462 109 V N 1.072 120.988 119.914 0.004 0.000 2.255 109 V HA -0.229 3.891 4.120 0.000 0.000 0.243 109 V C 2.297 178.396 176.094 0.009 0.000 1.038 109 V CA 1.554 63.857 62.300 0.006 0.000 1.008 109 V CB -0.574 31.251 31.823 0.003 0.000 0.645 109 V HN 0.258 nan 8.190 nan 0.000 0.449 110 I N 0.643 121.217 120.570 0.007 0.000 2.064 110 I HA -0.300 3.870 4.170 0.000 0.000 0.234 110 I C 1.705 177.832 176.117 0.016 0.000 1.019 110 I CA 1.912 63.218 61.300 0.011 0.000 1.301 110 I CB -0.540 37.465 38.000 0.007 0.000 1.017 110 I HN 0.373 nan 8.210 nan 0.000 0.392 111 N N 1.015 119.724 118.700 0.014 0.000 2.950 111 N HA -0.104 4.636 4.740 0.000 0.000 0.313 111 N C 0.324 175.843 175.510 0.015 0.000 1.213 111 N CA 0.650 53.710 53.050 0.016 0.000 1.184 111 N CB 0.190 38.685 38.487 0.014 0.000 1.454 111 N HN 0.566 nan 8.380 nan 0.000 0.532 112 Q N 0.893 120.703 119.800 0.018 0.000 2.036 112 Q HA 0.113 4.453 4.340 0.000 0.000 0.154 112 Q C 0.829 176.841 176.000 0.021 0.000 0.671 112 Q CA -0.041 55.773 55.803 0.017 0.000 0.878 112 Q CB -0.107 28.639 28.738 0.015 0.000 1.138 112 Q HN 0.178 nan 8.270 nan 0.000 0.321 113 R N 0.906 121.420 120.500 0.023 0.000 2.115 113 R HA 0.083 4.423 4.340 0.000 0.000 0.226 113 R C 1.962 178.281 176.300 0.031 0.000 1.100 113 R CA 1.341 57.459 56.100 0.029 0.000 0.980 113 R CB -0.121 30.198 30.300 0.031 0.000 0.875 113 R HN 0.194 nan 8.270 nan 0.000 0.445 114 V N 2.379 122.310 119.914 0.029 0.000 2.220 114 V HA -0.330 3.790 4.120 0.000 0.000 0.242 114 V C 1.582 177.693 176.094 0.028 0.000 1.041 114 V CA 2.364 64.682 62.300 0.030 0.000 0.990 114 V CB -0.852 30.988 31.823 0.028 0.000 0.634 114 V HN 0.399 nan 8.190 nan 0.000 0.452 115 N N 0.389 119.104 118.700 0.025 0.000 2.132 115 N HA -0.249 4.491 4.740 0.000 0.000 0.191 115 N C 1.738 177.264 175.510 0.026 0.000 1.015 115 N CA 1.491 54.556 53.050 0.025 0.000 0.864 115 N CB -0.478 38.023 38.487 0.023 0.000 1.006 115 N HN 0.478 nan 8.380 nan 0.000 0.430 116 Q N 1.200 121.015 119.800 0.025 0.000 1.948 116 Q HA -0.056 4.284 4.340 0.000 0.000 0.205 116 Q C 2.009 178.026 176.000 0.028 0.000 0.992 116 Q CA 1.481 57.299 55.803 0.025 0.000 0.849 116 Q CB -0.715 28.038 28.738 0.025 0.000 0.918 116 Q HN 0.301 nan 8.270 nan 0.000 0.421 117 V N 1.621 121.553 119.914 0.031 0.000 2.828 117 V HA -0.256 3.864 4.120 0.000 0.000 0.260 117 V C 2.354 178.467 176.094 0.031 0.000 1.101 117 V CA 1.492 63.812 62.300 0.034 0.000 1.123 117 V CB -1.308 30.540 31.823 0.041 0.000 0.704 117 V HN 0.435 nan 8.190 nan 0.000 0.493 118 A N 0.170 123.008 122.820 0.030 0.000 1.840 118 A HA -0.213 4.107 4.320 0.000 0.000 0.214 118 A C 2.289 179.895 177.584 0.036 0.000 1.198 118 A CA 1.585 53.639 52.037 0.029 0.000 0.608 118 A CB -0.501 18.515 19.000 0.028 0.000 0.839 118 A HN 0.580 nan 8.150 nan 0.000 0.443 119 E N 0.056 120.278 120.200 0.038 0.000 2.048 119 E HA -0.209 4.141 4.350 0.000 0.000 0.202 119 E C 1.780 178.402 176.600 0.036 0.000 1.021 119 E CA 2.131 58.555 56.400 0.040 0.000 0.825 119 E CB -0.326 29.392 29.700 0.031 0.000 0.756 119 E HN 0.226 nan 8.360 nan 0.000 0.454 120 V N 1.029 120.960 119.914 0.029 0.000 2.636 120 V HA -0.236 3.884 4.120 0.000 0.000 0.258 120 V C 2.051 178.161 176.094 0.027 0.000 1.092 120 V CA 1.503 63.819 62.300 0.025 0.000 1.110 120 V CB -0.368 31.468 31.823 0.022 0.000 0.685 120 V HN 0.362 nan 8.190 nan 0.000 0.481 121 L N -0.529 120.713 121.223 0.031 0.000 2.818 121 L HA 0.256 4.596 4.340 0.000 0.000 0.243 121 L C 0.497 177.391 176.870 0.041 0.000 1.185 121 L CA -0.034 54.824 54.840 0.031 0.000 0.988 121 L CB -0.109 41.964 42.059 0.024 0.000 1.292 121 L HN 0.376 nan 8.230 nan 0.000 0.519 122 Q N 0.735 120.568 119.800 0.054 0.000 2.443 122 Q HA -0.203 4.137 4.340 0.000 0.000 0.337 122 Q C 0.331 176.398 176.000 0.112 0.000 1.401 122 Q CA 0.458 56.316 55.803 0.090 0.000 0.943 122 Q CB -1.425 27.363 28.738 0.083 0.000 1.177 122 Q HN 0.582 nan 8.270 nan 0.000 0.394 123 L N -2.386 118.885 121.223 0.080 0.000 3.217 123 L HA 0.271 4.611 4.340 0.000 0.000 0.288 123 L C 2.008 178.886 176.870 0.013 0.000 1.202 123 L CA 0.438 55.280 54.840 0.003 0.000 1.027 123 L CB 0.078 42.127 42.059 -0.016 0.000 1.427 123 L HN 0.387 nan 8.230 nan 0.000 0.600 124 A N 1.073 123.958 122.820 0.108 0.000 1.940 124 A HA -0.259 4.061 4.320 0.000 0.000 0.221 124 A C 1.853 179.504 177.584 0.112 0.000 1.190 124 A CA 2.234 54.332 52.037 0.102 0.000 0.647 124 A CB -0.879 18.186 19.000 0.109 0.000 0.821 124 A HN 0.666 nan 8.150 nan 0.000 0.457 125 H N -1.176 117.899 119.070 0.008 0.000 2.645 125 H HA 0.454 5.010 4.556 0.000 0.000 0.300 125 H C 0.591 175.923 175.328 0.007 0.000 1.065 125 H CA 0.365 56.418 56.048 0.007 0.000 1.173 125 H CB -0.536 29.230 29.762 0.007 0.000 1.383 125 H HN 0.479 nan 8.280 nan 0.000 0.566 126 L N -0.232 120.862 121.223 -0.214 0.000 3.327 126 L HA 0.127 4.467 4.340 0.000 0.000 0.299 126 L C 2.002 178.820 176.870 -0.087 0.000 1.201 126 L CA -0.067 54.653 54.840 -0.200 0.000 1.059 126 L CB 0.310 42.208 42.059 -0.268 0.000 1.488 126 L HN 0.072 nan 8.230 nan 0.000 0.609 127 L N 0.524 121.718 121.223 -0.049 0.000 2.030 127 L HA -0.273 4.067 4.340 0.000 0.000 0.222 127 L C 0.604 177.465 176.870 -0.014 0.000 1.082 127 L CA 1.503 56.332 54.840 -0.019 0.000 0.785 127 L CB -0.403 41.657 42.059 0.002 0.000 0.895 127 L HN 0.330 nan 8.230 nan 0.000 0.439 128 D N 0.641 121.035 120.400 -0.010 0.000 3.168 128 D HA 0.222 4.862 4.640 0.000 0.000 0.255 128 D C 0.248 176.542 176.300 -0.010 0.000 1.314 128 D CA 0.207 54.205 54.000 -0.005 0.000 0.900 128 D CB 0.271 41.074 40.800 0.004 0.000 1.072 128 D HN 0.334 nan 8.370 nan 0.000 0.487 129 R N -0.223 120.265 120.500 -0.020 0.000 2.922 129 R HA 0.555 4.895 4.340 0.000 0.000 0.256 129 R C -0.345 175.942 176.300 -0.021 0.000 1.138 129 R CA -0.937 55.150 56.100 -0.022 0.000 0.995 129 R CB 1.555 31.834 30.300 -0.036 0.000 1.226 129 R HN -0.225 nan 8.270 nan 0.000 0.481 130 K N 0.968 121.357 120.400 -0.017 0.000 2.123 130 K HA 0.324 4.644 4.320 0.000 0.000 0.248 130 K C -1.832 174.756 176.600 -0.021 0.000 0.969 130 K CA -2.160 54.117 56.287 -0.015 0.000 0.882 130 K CB 0.932 33.431 32.500 -0.003 0.000 1.080 130 K HN 0.145 nan 8.250 nan 0.000 0.441 131 P HA -0.230 nan 4.420 nan 0.000 0.216 131 P C -0.042 177.246 177.300 -0.020 0.000 1.153 131 P CA 1.312 64.395 63.100 -0.028 0.000 0.858 131 P CB 0.201 31.881 31.700 -0.032 0.000 0.789 132 K N -0.140 120.254 120.400 -0.010 0.000 2.476 132 K HA 0.189 4.509 4.320 0.000 0.000 0.263 132 K C 0.469 177.064 176.600 -0.008 0.000 1.086 132 K CA 0.358 56.641 56.287 -0.006 0.000 0.880 132 K CB -0.509 31.992 32.500 0.001 0.000 1.128 132 K HN -0.029 nan 8.250 nan 0.000 0.497 133 A N 0.275 123.092 122.820 -0.004 0.000 2.218 133 A HA -0.164 4.156 4.320 0.000 0.000 0.275 133 A C -0.475 177.102 177.584 -0.011 0.000 1.351 133 A CA 1.066 53.101 52.037 -0.004 0.000 0.803 133 A CB -1.369 17.630 19.000 -0.002 0.000 1.058 133 A HN 0.417 nan 8.150 nan 0.000 0.358 134 L N -0.187 121.028 121.223 -0.013 0.000 2.513 134 L HA 0.564 4.904 4.340 0.000 0.000 0.261 134 L C 0.484 177.346 176.870 -0.013 0.000 0.945 134 L CA 0.617 55.445 54.840 -0.020 0.000 0.848 134 L CB 2.010 44.051 42.059 -0.030 0.000 1.334 134 L HN 0.789 nan 8.230 nan 0.000 0.407 135 S N 1.769 117.463 115.700 -0.009 0.000 2.573 135 S HA 0.265 4.735 4.470 0.000 0.000 0.277 135 S C 1.207 175.805 174.600 -0.003 0.000 1.346 135 S CA 0.162 58.361 58.200 -0.001 0.000 1.034 135 S CB 1.143 64.347 63.200 0.006 0.000 0.879 135 S HN 0.969 nan 8.310 nan 0.000 0.528 136 G N 1.190 109.992 108.800 0.002 0.000 2.484 136 G HA2 0.135 4.095 3.960 0.000 0.000 0.218 136 G HA3 0.135 4.095 3.960 0.000 0.000 0.218 136 G C 1.148 176.052 174.900 0.006 0.000 1.130 136 G CA 0.306 45.408 45.100 0.003 0.000 0.784 136 G HN 0.986 nan 8.290 nan 0.000 0.543 137 G N -0.184 108.621 108.800 0.009 0.000 2.551 137 G HA2 0.005 3.966 3.960 0.000 0.000 0.216 137 G HA3 0.005 3.966 3.960 0.000 0.000 0.216 137 G C 1.665 176.570 174.900 0.008 0.000 1.137 137 G CA 0.457 45.565 45.100 0.012 0.000 0.798 137 G HN 0.491 nan 8.290 nan 0.000 0.536 138 Q N -0.231 119.569 119.800 -0.000 0.000 2.163 138 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 138 Q C 2.734 178.723 176.000 -0.017 0.000 0.954 138 Q CA 0.180 55.976 55.803 -0.011 0.000 0.851 138 Q CB 0.012 28.735 28.738 -0.025 0.000 0.928 138 Q HN 0.316 nan 8.270 nan 0.000 0.459 139 R N 0.510 121.000 120.500 -0.017 0.000 2.083 139 R HA -0.220 4.120 4.340 0.000 0.000 0.237 139 R C 2.287 178.577 176.300 -0.016 0.000 1.137 139 R CA 1.646 57.733 56.100 -0.022 0.000 0.951 139 R CB -0.224 30.063 30.300 -0.021 0.000 0.851 139 R HN 0.150 nan 8.270 nan 0.000 0.434 140 Q N 0.903 120.699 119.800 -0.006 0.000 2.135 140 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 140 Q C 1.871 177.862 176.000 -0.014 0.000 0.981 140 Q CA 1.695 57.496 55.803 -0.003 0.000 0.856 140 Q CB -0.041 28.703 28.738 0.010 0.000 0.902 140 Q HN 0.172 nan 8.270 nan 0.000 0.425 141 R N -1.255 119.241 120.500 -0.007 0.000 2.115 141 R HA -0.041 4.299 4.340 0.000 0.000 0.230 141 R C 2.196 178.489 176.300 -0.013 0.000 1.111 141 R CA 1.134 57.231 56.100 -0.005 0.000 0.976 141 R CB -0.176 30.126 30.300 0.004 0.000 0.870 141 R HN 0.130 nan 8.270 nan 0.000 0.445 142 V N 0.698 120.601 119.914 -0.019 0.000 2.307 142 V HA -0.240 3.880 4.120 0.000 0.000 0.245 142 V C 2.368 178.445 176.094 -0.029 0.000 1.045 142 V CA 1.960 64.247 62.300 -0.021 0.000 1.024 142 V CB -0.737 31.069 31.823 -0.028 0.000 0.651 142 V HN 0.420 nan 8.190 nan 0.000 0.449 143 A N -0.172 122.624 122.820 -0.039 0.000 1.917 143 A HA -0.249 4.071 4.320 0.000 0.000 0.219 143 A C 2.203 179.701 177.584 -0.142 0.000 1.182 143 A CA 2.254 54.244 52.037 -0.077 0.000 0.633 143 A CB -0.615 18.352 19.000 -0.055 0.000 0.819 143 A HN 0.520 nan 8.150 nan 0.000 0.448 144 I N -0.657 119.857 120.570 -0.093 0.000 2.202 144 I HA -0.187 3.983 4.170 0.000 0.000 0.242 144 I C 2.744 178.851 176.117 -0.018 0.000 1.091 144 I CA 1.021 62.282 61.300 -0.066 0.000 1.368 144 I CB -0.671 37.314 38.000 -0.026 0.000 1.058 144 I HN 0.413 nan 8.210 nan 0.000 0.410 145 G N 0.713 109.511 108.800 -0.004 0.000 2.513 145 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 145 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 145 G C 1.727 176.647 174.900 0.034 0.000 1.160 145 G CA 1.120 46.233 45.100 0.021 0.000 0.767 145 G HN 0.295 nan 8.290 nan 0.000 0.571 146 R N -0.091 120.421 120.500 0.020 0.000 2.122 146 R HA -0.154 4.186 4.340 0.000 0.000 0.236 146 R C 2.747 179.069 176.300 0.036 0.000 1.129 146 R CA 2.386 58.511 56.100 0.042 0.000 0.925 146 R CB -0.944 29.386 30.300 0.049 0.000 0.850 146 R HN 0.372 nan 8.270 nan 0.000 0.431 147 T N 1.499 116.056 114.554 0.005 0.000 2.737 147 T HA -0.172 4.178 4.350 0.000 0.000 0.269 147 T C 1.744 176.526 174.700 0.137 0.000 1.040 147 T CA 1.314 63.425 62.100 0.018 0.000 1.142 147 T CB -0.182 68.702 68.868 0.027 0.000 0.861 147 T HN 0.101 nan 8.240 nan 0.000 0.456 148 L N 1.223 122.549 121.223 0.171 0.000 2.072 148 L HA 0.012 4.352 4.340 0.000 0.000 0.205 148 L C 2.761 179.722 176.870 0.152 0.000 1.079 148 L CA 1.163 56.136 54.840 0.222 0.000 0.752 148 L CB -0.840 41.294 42.059 0.126 0.000 0.906 148 L HN 0.334 nan 8.230 nan 0.000 0.436 149 V N -3.183 116.785 119.914 0.089 0.000 3.041 149 V HA 0.059 4.179 4.120 0.000 0.000 0.260 149 V C 2.214 178.334 176.094 0.044 0.000 1.105 149 V CA 1.160 63.499 62.300 0.064 0.000 1.125 149 V CB -0.866 30.986 31.823 0.049 0.000 0.730 149 V HN 0.248 nan 8.190 nan 0.000 0.479 150 A N -0.319 122.517 122.820 0.026 0.000 2.067 150 A HA 0.047 4.367 4.320 0.000 0.000 0.217 150 A C 1.213 178.768 177.584 -0.049 0.000 1.156 150 A CA 0.781 52.804 52.037 -0.022 0.000 0.683 150 A CB -0.591 18.378 19.000 -0.051 0.000 0.808 150 A HN 0.758 nan 8.150 nan 0.000 0.455 151 E N -0.453 119.737 120.200 -0.017 0.000 2.228 151 E HA -0.149 4.201 4.350 0.000 0.000 0.213 151 E C -2.164 174.320 176.600 -0.195 0.000 1.282 151 E CA 0.311 56.709 56.400 -0.003 0.000 0.707 151 E CB -1.571 28.170 29.700 0.068 0.000 1.150 151 E HN 0.616 nan 8.360 nan 0.000 0.362 152 P HA -0.084 nan 4.420 nan 0.000 0.270 152 P C 0.752 177.833 177.300 -0.365 0.000 1.223 152 P CA 0.121 62.974 63.100 -0.412 0.000 0.785 152 P CB 1.297 32.693 31.700 -0.508 0.000 0.923 153 S N 0.510 116.093 115.700 -0.195 0.000 2.383 153 S HA -0.043 4.427 4.470 0.000 0.000 0.229 153 S C 0.699 175.255 174.600 -0.074 0.000 1.030 153 S CA 0.926 59.070 58.200 -0.094 0.000 1.002 153 S CB -0.231 62.934 63.200 -0.058 0.000 0.829 153 S HN 0.357 nan 8.310 nan 0.000 0.467 154 V N 1.697 121.522 119.914 -0.148 0.000 2.612 154 V HA 0.442 4.562 4.120 0.000 0.000 0.301 154 V C -1.380 174.632 176.094 -0.136 0.000 1.059 154 V CA -0.903 61.361 62.300 -0.059 0.000 0.886 154 V CB 1.581 33.389 31.823 -0.026 0.000 1.007 154 V HN 0.263 nan 8.190 nan 0.000 0.426 155 F N 4.885 124.787 119.950 -0.080 0.000 2.404 155 F HA 0.559 5.086 4.527 -0.000 0.000 0.345 155 F C 0.268 175.996 175.800 -0.120 0.000 1.110 155 F CA -0.570 57.374 58.000 -0.094 0.000 1.130 155 F CB 1.027 39.964 39.000 -0.104 0.000 1.129 155 F HN 0.153 nan 8.300 nan 0.000 0.500 156 L N 5.651 126.911 121.223 0.063 0.000 2.298 156 L HA 0.509 4.849 4.340 0.000 0.000 0.284 156 L C -0.865 176.006 176.870 0.002 0.000 1.013 156 L CA -0.513 54.326 54.840 -0.001 0.000 0.824 156 L CB 1.284 43.342 42.059 -0.002 0.000 1.221 156 L HN 0.524 nan 8.230 nan 0.000 0.418 157 L N 3.643 124.840 121.223 -0.042 0.000 2.356 157 L HA 0.458 4.798 4.340 0.000 0.000 0.277 157 L C -0.564 176.192 176.870 -0.189 0.000 0.996 157 L CA -0.329 54.453 54.840 -0.096 0.000 0.822 157 L CB 2.384 44.406 42.059 -0.062 0.000 1.256 157 L HN 0.449 nan 8.230 nan 0.000 0.413 158 D N 3.952 124.287 120.400 -0.109 0.000 2.438 158 D HA 0.123 4.763 4.640 0.000 0.000 0.257 158 D C -0.010 176.247 176.300 -0.071 0.000 1.148 158 D CA -0.372 53.587 54.000 -0.068 0.000 0.902 158 D CB 0.890 41.737 40.800 0.078 0.000 1.062 158 D HN 0.557 nan 8.370 nan 0.000 0.518 159 E N 2.701 122.761 120.200 -0.232 0.000 2.210 159 E HA -0.181 4.169 4.350 0.000 0.000 0.201 159 E C -1.898 174.654 176.600 -0.080 0.000 1.339 159 E CA 0.209 56.520 56.400 -0.148 0.000 0.699 159 E CB -0.440 29.268 29.700 0.014 0.000 1.126 159 E HN 0.367 nan 8.360 nan 0.000 0.355 160 P HA -0.122 nan 4.420 nan 0.000 0.220 160 P C 0.951 178.253 177.300 0.003 0.000 1.148 160 P CA 1.125 64.190 63.100 -0.059 0.000 0.803 160 P CB 0.133 31.790 31.700 -0.072 0.000 0.782 161 L N -2.095 119.145 121.223 0.028 0.000 2.640 161 L HA 0.218 4.558 4.340 0.000 0.000 0.230 161 L C 2.314 179.215 176.870 0.053 0.000 1.123 161 L CA 0.129 55.002 54.840 0.055 0.000 0.900 161 L CB -0.793 41.321 42.059 0.091 0.000 1.146 161 L HN -0.072 nan 8.230 nan 0.000 0.484 162 S N 1.494 117.225 115.700 0.051 0.000 2.393 162 S HA -0.294 4.176 4.470 0.000 0.000 0.234 162 S C 1.680 176.309 174.600 0.049 0.000 1.064 162 S CA 2.603 60.837 58.200 0.056 0.000 1.088 162 S CB -0.143 63.095 63.200 0.064 0.000 0.939 162 S HN 0.578 nan 8.310 nan 0.000 0.448 163 N N 1.035 119.762 118.700 0.046 0.000 2.006 163 N HA 0.012 4.752 4.740 0.000 0.000 0.196 163 N C 0.332 175.862 175.510 0.033 0.000 1.057 163 N CA 1.150 54.223 53.050 0.038 0.000 0.853 163 N CB -0.610 37.898 38.487 0.035 0.000 1.051 163 N HN 0.397 nan 8.380 nan 0.000 0.423 164 L N 1.570 122.813 121.223 0.033 0.000 2.605 164 L HA -0.074 4.266 4.340 0.000 0.000 0.296 164 L C -0.012 176.876 176.870 0.031 0.000 1.255 164 L CA -0.018 54.841 54.840 0.031 0.000 0.879 164 L CB -0.411 41.669 42.059 0.034 0.000 1.124 164 L HN 0.419 nan 8.230 nan 0.000 0.507 165 D N 1.351 121.766 120.400 0.026 0.000 2.193 165 D HA 0.436 5.076 4.640 0.000 0.000 0.249 165 D C -0.119 176.193 176.300 0.021 0.000 1.034 165 D CA -0.754 53.259 54.000 0.022 0.000 0.902 165 D CB 1.578 42.390 40.800 0.019 0.000 1.182 165 D HN 0.656 nan 8.370 nan 0.000 0.436 166 A N 1.352 124.183 122.820 0.019 0.000 2.550 166 A HA 0.398 4.718 4.320 0.000 0.000 0.263 166 A C 1.030 178.622 177.584 0.012 0.000 1.065 166 A CA 0.509 52.555 52.037 0.015 0.000 0.786 166 A CB -1.460 17.547 19.000 0.012 0.000 0.985 166 A HN 1.804 nan 8.150 nan 0.000 0.518 167 A N 1.470 124.297 122.820 0.011 0.000 4.644 167 A HA 0.130 4.450 4.320 0.000 0.000 0.159 167 A C 0.197 177.788 177.584 0.013 0.000 1.203 167 A CA 0.586 52.629 52.037 0.009 0.000 1.010 167 A CB -1.769 17.235 19.000 0.008 0.000 0.857 167 A HN 2.192 nan 8.150 nan 0.000 0.565 168 L N -2.315 118.918 121.223 0.016 0.000 2.203 168 L HA 0.307 4.647 4.340 0.000 0.000 0.254 168 L C 1.364 178.247 176.870 0.023 0.000 1.162 168 L CA 1.420 56.272 54.840 0.020 0.000 1.407 168 L CB -0.527 41.546 42.059 0.023 0.000 2.645 168 L HN 0.443 nan 8.230 nan 0.000 0.525 169 R N -0.229 120.286 120.500 0.025 0.000 2.235 169 R HA 0.045 4.385 4.340 0.000 0.000 0.213 169 R C 1.371 177.686 176.300 0.024 0.000 1.059 169 R CA 1.634 57.754 56.100 0.033 0.000 0.997 169 R CB 0.024 30.346 30.300 0.038 0.000 0.884 169 R HN 0.339 nan 8.270 nan 0.000 0.462 170 V N 0.541 120.462 119.914 0.013 0.000 2.535 170 V HA -0.138 3.982 4.120 0.000 0.000 0.246 170 V C 2.118 178.211 176.094 -0.002 0.000 1.045 170 V CA 1.425 63.725 62.300 0.001 0.000 1.058 170 V CB -0.314 31.506 31.823 -0.004 0.000 0.689 170 V HN 0.382 nan 8.190 nan 0.000 0.461 171 Q N -0.657 119.146 119.800 0.005 0.000 2.046 171 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 171 Q C 2.341 178.346 176.000 0.009 0.000 0.975 171 Q CA 1.379 57.186 55.803 0.005 0.000 0.836 171 Q CB -0.213 28.531 28.738 0.011 0.000 0.896 171 Q HN 0.436 nan 8.270 nan 0.000 0.428 172 M N 0.135 119.746 119.600 0.018 0.000 2.229 172 M HA -0.104 4.376 4.480 0.000 0.000 0.264 172 M C 2.058 178.373 176.300 0.025 0.000 1.063 172 M CA 1.286 56.602 55.300 0.027 0.000 1.114 172 M CB -0.845 31.778 32.600 0.039 0.000 1.387 172 M HN 0.177 nan 8.290 nan 0.000 0.420 173 R N 0.580 121.089 120.500 0.016 0.000 2.152 173 R HA -0.068 4.272 4.340 0.000 0.000 0.232 173 R C 1.845 178.117 176.300 -0.048 0.000 1.117 173 R CA 1.025 57.117 56.100 -0.013 0.000 0.981 173 R CB -0.041 30.245 30.300 -0.023 0.000 0.870 173 R HN 0.339 nan 8.270 nan 0.000 0.451 174 I N 0.357 120.910 120.570 -0.029 0.000 2.429 174 I HA -0.126 4.044 4.170 0.000 0.000 0.247 174 I C 1.880 177.986 176.117 -0.018 0.000 1.099 174 I CA 0.472 61.752 61.300 -0.034 0.000 1.422 174 I CB -0.216 37.770 38.000 -0.025 0.000 1.112 174 I HN 0.085 nan 8.210 nan 0.000 0.430 175 E N 1.146 121.344 120.200 -0.004 0.000 2.171 175 E HA -0.211 4.139 4.350 0.000 0.000 0.197 175 E C 2.192 178.797 176.600 0.007 0.000 0.997 175 E CA 1.244 57.647 56.400 0.004 0.000 0.810 175 E CB -0.289 29.418 29.700 0.012 0.000 0.738 175 E HN 0.526 nan 8.360 nan 0.000 0.467 176 I N 0.868 121.443 120.570 0.009 0.000 2.099 176 I HA -0.300 3.870 4.170 0.000 0.000 0.239 176 I C 2.316 178.463 176.117 0.051 0.000 1.066 176 I CA 1.184 62.499 61.300 0.024 0.000 1.324 176 I CB -0.255 37.771 38.000 0.042 0.000 1.037 176 I HN 0.017 nan 8.210 nan 0.000 0.401 177 S N 0.226 115.934 115.700 0.013 0.000 2.359 177 S HA -0.238 4.232 4.470 0.000 0.000 0.224 177 S C 2.054 176.701 174.600 0.079 0.000 1.035 177 S CA 1.226 59.459 58.200 0.054 0.000 1.018 177 S CB -0.417 62.756 63.200 -0.045 0.000 0.876 177 S HN 0.325 nan 8.310 nan 0.000 0.448 178 R N 0.889 121.404 120.500 0.025 0.000 2.097 178 R HA -0.135 4.205 4.340 0.000 0.000 0.236 178 R C 2.445 178.753 176.300 0.013 0.000 1.135 178 R CA 1.756 57.862 56.100 0.011 0.000 0.934 178 R CB -0.812 29.490 30.300 0.003 0.000 0.846 178 R HN 0.464 nan 8.270 nan 0.000 0.431 179 L N 0.114 121.346 121.223 0.015 0.000 2.012 179 L HA -0.253 4.087 4.340 0.000 0.000 0.210 179 L C 2.590 179.460 176.870 0.000 0.000 1.073 179 L CA 2.314 57.151 54.840 -0.004 0.000 0.748 179 L CB -0.583 41.454 42.059 -0.038 0.000 0.891 179 L HN 0.359 nan 8.230 nan 0.000 0.431 180 H N 0.146 119.178 119.070 -0.063 0.000 2.426 180 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 180 H C 2.021 177.355 175.328 0.010 0.000 1.107 180 H CA 1.944 57.974 56.048 -0.030 0.000 1.298 180 H CB 0.110 29.945 29.762 0.122 0.000 1.377 180 H HN 0.261 nan 8.280 nan 0.000 0.519 181 K N 0.409 120.709 120.400 -0.166 0.000 2.021 181 K HA -0.054 4.266 4.320 0.000 0.000 0.205 181 K C 2.439 178.964 176.600 -0.124 0.000 1.047 181 K CA 1.033 57.197 56.287 -0.204 0.000 0.943 181 K CB -0.480 31.965 32.500 -0.091 0.000 0.725 181 K HN 0.312 nan 8.250 nan 0.000 0.439 182 R N 1.059 121.523 120.500 -0.062 0.000 2.113 182 R HA -0.066 4.274 4.340 0.000 0.000 0.231 182 R C 0.600 176.885 176.300 -0.024 0.000 1.129 182 R CA 1.192 57.274 56.100 -0.030 0.000 0.915 182 R CB -0.429 29.867 30.300 -0.007 0.000 0.837 182 R HN 0.029 nan 8.270 nan 0.000 0.430 183 L N 1.779 123.000 121.223 -0.005 0.000 2.404 183 L HA 0.206 4.546 4.340 0.000 0.000 0.277 183 L C 0.739 177.616 176.870 0.010 0.000 1.184 183 L CA -0.310 54.551 54.840 0.035 0.000 1.013 183 L CB 0.981 43.104 42.059 0.107 0.000 1.318 183 L HN 0.413 nan 8.230 nan 0.000 0.435 184 G N 3.274 112.059 108.800 -0.026 0.000 3.297 184 G HA2 -0.032 3.928 3.960 0.000 0.000 0.225 184 G HA3 -0.032 3.928 3.960 0.000 0.000 0.225 184 G C 0.691 175.610 174.900 0.032 0.000 1.171 184 G CA -0.318 44.746 45.100 -0.059 0.000 1.652 184 G HN 0.441 nan 8.290 nan 0.000 0.564 185 R N 0.003 120.569 120.500 0.110 0.000 2.500 185 R HA 0.281 4.621 4.340 0.000 0.000 0.277 185 R C 0.144 176.571 176.300 0.212 0.000 1.026 185 R CA -0.460 55.748 56.100 0.179 0.000 1.058 185 R CB 0.604 31.077 30.300 0.290 0.000 1.078 185 R HN 0.084 nan 8.270 nan 0.000 0.509 186 T N 2.899 117.553 114.554 0.167 0.000 2.932 186 T HA 0.166 4.516 4.350 0.000 0.000 0.312 186 T C 0.429 175.179 174.700 0.082 0.000 1.071 186 T CA 0.493 62.664 62.100 0.118 0.000 1.128 186 T CB 0.292 69.207 68.868 0.078 0.000 0.984 186 T HN 0.297 nan 8.240 nan 0.000 0.549 187 M N 3.204 122.715 119.600 -0.148 0.000 2.378 187 M HA 0.503 4.983 4.480 0.000 0.000 0.289 187 M C -1.137 174.875 176.300 -0.480 0.000 1.136 187 M CA -0.568 54.505 55.300 -0.378 0.000 0.917 187 M CB 2.365 34.427 32.600 -0.896 0.000 1.669 187 M HN 0.384 nan 8.290 nan 0.000 0.461 188 I N 2.214 122.590 120.570 -0.324 0.000 2.436 188 I HA 0.443 4.613 4.170 0.000 0.000 0.289 188 I C -1.606 174.378 176.117 -0.222 0.000 1.010 188 I CA -0.754 60.343 61.300 -0.340 0.000 1.098 188 I CB 1.851 39.625 38.000 -0.376 0.000 1.266 188 I HN 0.630 nan 8.210 nan 0.000 0.434 189 Y N 5.825 125.937 120.300 -0.313 0.000 2.462 189 Y HA 0.663 5.213 4.550 0.000 0.000 0.346 189 Y C -0.988 174.865 175.900 -0.080 0.000 0.976 189 Y CA -0.644 57.391 58.100 -0.108 0.000 1.044 189 Y CB 1.905 40.448 38.460 0.139 0.000 1.230 189 Y HN 0.208 nan 8.280 nan 0.000 0.455 190 V N 4.954 124.813 119.914 -0.092 0.000 2.540 190 V HA 0.744 4.864 4.120 0.000 0.000 0.302 190 V C -0.477 175.602 176.094 -0.025 0.000 1.035 190 V CA -0.300 62.010 62.300 0.016 0.000 0.873 190 V CB 1.401 33.240 31.823 0.027 0.000 0.992 190 V HN 0.937 nan 8.190 nan 0.000 0.428 191 T N -0.333 114.254 114.554 0.054 0.000 2.665 191 T HA 0.503 4.853 4.350 0.000 0.000 0.303 191 T C -0.174 174.447 174.700 -0.132 0.000 1.334 191 T CA -0.569 61.559 62.100 0.046 0.000 1.011 191 T CB 2.171 71.155 68.868 0.192 0.000 1.573 191 T HN 0.551 nan 8.240 nan 0.000 0.492 192 H N -1.175 117.985 119.070 0.151 0.000 3.398 192 H HA 0.266 4.822 4.556 0.000 0.000 0.260 192 H C -0.524 174.857 175.328 0.088 0.000 1.189 192 H CA -0.198 55.935 56.048 0.141 0.000 1.145 192 H CB 0.833 30.666 29.762 0.119 0.000 1.599 192 H HN 0.612 nan 8.280 nan 0.000 0.615 193 D N 1.982 122.484 120.400 0.170 0.000 2.517 193 D HA 0.033 4.673 4.640 0.000 0.000 0.220 193 D C 1.025 177.366 176.300 0.067 0.000 1.158 193 D CA 0.044 54.109 54.000 0.108 0.000 0.992 193 D CB 0.491 41.359 40.800 0.113 0.000 1.058 193 D HN 0.263 nan 8.370 nan 0.000 0.516 194 Q N 1.121 120.936 119.800 0.026 0.000 2.248 194 Q HA -0.141 4.199 4.340 0.000 0.000 0.208 194 Q C 1.842 177.825 176.000 -0.028 0.000 0.984 194 Q CA 1.001 56.798 55.803 -0.011 0.000 0.875 194 Q CB 0.403 29.097 28.738 -0.073 0.000 0.910 194 Q HN 0.406 nan 8.270 nan 0.000 0.433 195 V N 0.583 120.479 119.914 -0.030 0.000 2.244 195 V HA -0.275 3.845 4.120 0.000 0.000 0.244 195 V C 2.031 178.087 176.094 -0.062 0.000 1.042 195 V CA 1.986 64.254 62.300 -0.054 0.000 1.006 195 V CB -0.491 31.305 31.823 -0.045 0.000 0.641 195 V HN 0.378 nan 8.190 nan 0.000 0.446 196 E N -0.225 119.953 120.200 -0.036 0.000 2.086 196 E HA -0.335 4.015 4.350 0.000 0.000 0.205 196 E C 2.234 178.758 176.600 -0.127 0.000 1.027 196 E CA 1.807 58.169 56.400 -0.064 0.000 0.830 196 E CB -0.342 29.383 29.700 0.041 0.000 0.751 196 E HN 0.586 nan 8.360 nan 0.000 0.456 197 A N 0.862 123.656 122.820 -0.044 0.000 1.849 197 A HA -0.257 4.063 4.320 0.000 0.000 0.217 197 A C 2.194 179.716 177.584 -0.102 0.000 1.202 197 A CA 2.142 54.154 52.037 -0.041 0.000 0.629 197 A CB -0.673 18.356 19.000 0.050 0.000 0.834 197 A HN 0.276 nan 8.150 nan 0.000 0.447 198 M N -0.804 118.748 119.600 -0.080 0.000 2.346 198 M HA -0.125 4.355 4.480 0.000 0.000 0.263 198 M C 1.936 178.154 176.300 -0.137 0.000 1.064 198 M CA 1.722 56.964 55.300 -0.097 0.000 1.083 198 M CB -0.696 31.840 32.600 -0.105 0.000 1.399 198 M HN 0.499 nan 8.290 nan 0.000 0.435 199 T N 0.513 114.965 114.554 -0.169 0.000 2.939 199 T HA 0.100 4.450 4.350 0.000 0.000 0.254 199 T C 1.824 176.345 174.700 -0.297 0.000 1.041 199 T CA 0.741 62.724 62.100 -0.195 0.000 1.142 199 T CB 0.139 68.903 68.868 -0.175 0.000 0.874 199 T HN 0.293 nan 8.240 nan 0.000 0.452 200 L N 0.541 121.492 121.223 -0.453 0.000 2.145 200 L HA 0.368 4.708 4.340 0.000 0.000 0.201 200 L C 1.534 177.898 176.870 -0.842 0.000 1.075 200 L CA -0.117 54.209 54.840 -0.856 0.000 0.773 200 L CB -0.495 40.717 42.059 -1.411 0.000 0.936 200 L HN 0.108 nan 8.230 nan 0.000 0.451 201 A N 0.301 122.827 122.820 -0.491 0.000 2.483 201 A HA -0.016 4.304 4.320 0.000 0.000 0.238 201 A C 0.406 177.952 177.584 -0.064 0.000 1.070 201 A CA 0.076 52.015 52.037 -0.163 0.000 0.770 201 A CB 0.136 19.128 19.000 -0.013 0.000 1.008 201 A HN 0.250 nan 8.150 nan 0.000 0.497 202 D N -0.265 120.170 120.400 0.058 0.000 2.380 202 D HA 0.141 4.781 4.640 0.000 0.000 0.212 202 D C 0.270 176.629 176.300 0.100 0.000 1.021 202 D CA 0.986 55.038 54.000 0.086 0.000 0.884 202 D CB 0.426 41.312 40.800 0.143 0.000 1.001 202 D HN 0.581 nan 8.370 nan 0.000 0.506 203 K N 0.658 121.134 120.400 0.126 0.000 2.550 203 K HA 0.395 4.715 4.320 0.000 0.000 0.252 203 K C -1.761 174.939 176.600 0.167 0.000 0.943 203 K CA -0.421 55.952 56.287 0.143 0.000 0.806 203 K CB 1.937 34.535 32.500 0.163 0.000 1.289 203 K HN -0.189 nan 8.250 nan 0.000 0.435 204 I N 3.879 124.545 120.570 0.161 0.000 2.433 204 I HA 0.295 4.465 4.170 0.000 0.000 0.292 204 I C -0.660 175.571 176.117 0.190 0.000 1.001 204 I CA -1.192 60.221 61.300 0.189 0.000 1.119 204 I CB 2.022 40.117 38.000 0.159 0.000 1.289 204 I HN 0.306 nan 8.210 nan 0.000 0.438 205 V N 8.219 128.269 119.914 0.226 0.000 2.384 205 V HA 0.393 4.513 4.120 0.000 0.000 0.287 205 V C -0.420 175.726 176.094 0.086 0.000 1.020 205 V CA -0.360 62.017 62.300 0.129 0.000 0.850 205 V CB 1.861 33.722 31.823 0.064 0.000 0.987 205 V HN 0.410 nan 8.190 nan 0.000 0.436 206 V N 8.601 128.561 119.914 0.076 0.000 2.383 206 V HA 0.430 4.550 4.120 0.000 0.000 0.275 206 V C 0.114 176.202 176.094 -0.010 0.000 1.036 206 V CA -0.295 62.044 62.300 0.066 0.000 0.889 206 V CB 1.310 33.219 31.823 0.145 0.000 0.985 206 V HN 0.712 nan 8.190 nan 0.000 0.459 207 L N 4.565 125.732 121.223 -0.093 0.000 2.322 207 L HA 0.680 5.020 4.340 0.000 0.000 0.279 207 L C -0.568 176.188 176.870 -0.190 0.000 1.036 207 L CA -0.223 54.526 54.840 -0.152 0.000 0.807 207 L CB 1.856 43.800 42.059 -0.192 0.000 1.226 207 L HN 0.703 nan 8.230 nan 0.000 0.433 208 D N 1.942 122.174 120.400 -0.280 0.000 2.966 208 D HA 0.528 5.168 4.640 0.000 0.000 0.222 208 D C 0.034 176.121 176.300 -0.356 0.000 1.292 208 D CA 0.264 53.977 54.000 -0.478 0.000 0.907 208 D CB 1.664 41.750 40.800 -1.191 0.000 1.621 208 D HN 0.744 nan 8.370 nan 0.000 0.557 209 A N 2.731 125.390 122.820 -0.267 0.000 2.861 209 A HA 0.092 4.412 4.320 0.000 0.000 0.261 209 A C 1.739 179.242 177.584 -0.136 0.000 1.351 209 A CA 1.859 53.786 52.037 -0.183 0.000 0.904 209 A CB -2.146 16.732 19.000 -0.203 0.000 1.076 209 A HN 2.040 nan 8.150 nan 0.000 0.729 210 G N -2.270 106.449 108.800 -0.135 0.000 2.217 210 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 210 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 210 G C 0.251 175.076 174.900 -0.125 0.000 0.990 210 G CA 1.269 46.303 45.100 -0.109 0.000 0.627 210 G HN 1.587 nan 8.290 nan 0.000 0.522 211 R N -0.185 120.229 120.500 -0.145 0.000 2.549 211 R HA 0.674 5.014 4.340 0.000 0.000 0.259 211 R C 0.029 176.243 176.300 -0.143 0.000 1.095 211 R CA -0.296 55.725 56.100 -0.133 0.000 1.148 211 R CB 1.078 31.299 30.300 -0.131 0.000 1.181 211 R HN 0.142 nan 8.270 nan 0.000 0.571 212 V N 3.284 123.131 119.914 -0.111 0.000 2.348 212 V HA 0.279 4.399 4.120 0.000 0.000 0.270 212 V C 0.723 176.784 176.094 -0.055 0.000 1.037 212 V CA 0.231 62.475 62.300 -0.094 0.000 0.872 212 V CB 0.795 32.573 31.823 -0.075 0.000 1.002 212 V HN 1.021 nan 8.190 nan 0.000 0.464 213 A N 4.503 127.304 122.820 -0.031 0.000 1.898 213 A HA 0.104 4.424 4.320 0.000 0.000 0.214 213 A C 0.840 178.479 177.584 0.091 0.000 1.183 213 A CA 1.133 53.199 52.037 0.048 0.000 0.622 213 A CB 0.084 19.198 19.000 0.191 0.000 0.824 213 A HN 0.836 nan 8.150 nan 0.000 0.444 214 Q N -2.213 117.638 119.800 0.085 0.000 2.686 214 Q HA 0.487 4.827 4.340 0.000 0.000 0.266 214 Q C -2.372 173.684 176.000 0.093 0.000 0.965 214 Q CA -0.539 55.323 55.803 0.097 0.000 0.894 214 Q CB 1.332 30.151 28.738 0.135 0.000 1.583 214 Q HN 0.167 nan 8.270 nan 0.000 0.405 215 V N 1.671 121.642 119.914 0.095 0.000 2.709 215 V HA 1.023 5.143 4.120 0.000 0.000 0.308 215 V C 0.134 176.297 176.094 0.115 0.000 1.062 215 V CA 0.264 62.627 62.300 0.104 0.000 0.901 215 V CB 1.469 33.347 31.823 0.091 0.000 1.003 215 V HN 1.000 nan 8.190 nan 0.000 0.425 216 G N 3.032 111.908 108.800 0.127 0.000 2.342 216 G HA2 0.398 4.358 3.960 0.000 0.000 0.297 216 G HA3 0.398 4.358 3.960 0.000 0.000 0.297 216 G C -1.609 173.366 174.900 0.124 0.000 1.313 216 G CA -0.988 44.187 45.100 0.126 0.000 0.830 216 G HN 0.546 nan 8.290 nan 0.000 0.506 217 K N 0.683 121.153 120.400 0.116 0.000 2.138 217 K HA 0.293 4.613 4.320 0.000 0.000 0.251 217 K C -1.605 175.052 176.600 0.096 0.000 1.015 217 K CA -1.338 55.009 56.287 0.099 0.000 0.917 217 K CB 1.356 33.908 32.500 0.088 0.000 1.021 217 K HN 0.061 nan 8.250 nan 0.000 0.485 218 P HA -0.220 nan 4.420 nan 0.000 0.212 218 P C 1.041 178.367 177.300 0.043 0.000 1.174 218 P CA 1.211 64.334 63.100 0.038 0.000 0.934 218 P CB 0.099 31.790 31.700 -0.015 0.000 0.791 219 L N -0.790 120.442 121.223 0.016 0.000 2.447 219 L HA -0.164 4.176 4.340 0.000 0.000 0.225 219 L C 2.166 179.108 176.870 0.120 0.000 1.148 219 L CA 1.637 56.476 54.840 -0.003 0.000 0.808 219 L CB -1.344 40.731 42.059 0.027 0.000 0.928 219 L HN 0.064 nan 8.230 nan 0.000 0.448 220 E N -0.911 119.396 120.200 0.178 0.000 2.076 220 E HA -0.120 4.230 4.350 0.000 0.000 0.190 220 E C 2.199 178.960 176.600 0.268 0.000 0.979 220 E CA 0.736 57.303 56.400 0.278 0.000 0.807 220 E CB -0.052 29.776 29.700 0.214 0.000 0.761 220 E HN 0.436 nan 8.360 nan 0.000 0.454 221 L N -0.094 121.246 121.223 0.194 0.000 2.217 221 L HA -0.131 4.209 4.340 0.000 0.000 0.211 221 L C 2.357 179.320 176.870 0.154 0.000 1.107 221 L CA 0.744 55.692 54.840 0.179 0.000 0.783 221 L CB -0.345 41.810 42.059 0.159 0.000 0.919 221 L HN 0.206 nan 8.230 nan 0.000 0.442 222 Y N 0.162 120.444 120.300 -0.031 0.000 2.153 222 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 222 Y C 2.832 178.674 175.900 -0.097 0.000 1.127 222 Y CA 1.636 59.662 58.100 -0.122 0.000 1.131 222 Y CB -0.065 38.229 38.460 -0.276 0.000 0.995 222 Y HN 0.138 nan 8.280 nan 0.000 0.505 223 H N -1.924 117.162 119.070 0.026 0.000 2.482 223 H HA 0.041 4.597 4.556 0.000 0.000 0.286 223 H C -0.147 174.800 175.328 -0.635 0.000 1.017 223 H CA 1.008 56.828 56.048 -0.380 0.000 1.322 223 H CB -0.161 29.261 29.762 -0.568 0.000 1.426 223 H HN 0.358 nan 8.280 nan 0.000 0.546 224 Y N 1.133 121.601 120.300 0.280 0.000 2.480 224 Y HA 0.257 4.807 4.550 0.000 0.000 0.356 224 Y C -2.199 173.826 175.900 0.209 0.000 0.922 224 Y CA -3.008 55.232 58.100 0.234 0.000 1.146 224 Y CB 0.448 39.013 38.460 0.175 0.000 1.185 224 Y HN 0.012 nan 8.280 nan 0.000 0.624 225 P HA -0.025 nan 4.420 nan 0.000 0.262 225 P C 0.644 178.120 177.300 0.293 0.000 1.182 225 P CA 0.541 63.785 63.100 0.239 0.000 0.761 225 P CB 1.729 33.527 31.700 0.163 0.000 0.795 226 A N 3.207 126.174 122.820 0.244 0.000 2.066 226 A HA -0.049 4.271 4.320 0.000 0.000 0.218 226 A C 0.750 178.485 177.584 0.252 0.000 1.157 226 A CA 1.452 53.623 52.037 0.223 0.000 0.670 226 A CB -0.550 18.554 19.000 0.173 0.000 0.804 226 A HN 0.736 nan 8.150 nan 0.000 0.453 227 D N -4.143 116.427 120.400 0.284 0.000 2.713 227 D HA 0.169 4.809 4.640 0.000 0.000 0.306 227 D C 0.387 176.774 176.300 0.145 0.000 1.299 227 D CA -0.648 53.525 54.000 0.289 0.000 0.823 227 D CB 0.199 41.110 40.800 0.186 0.000 1.353 227 D HN -0.124 nan 8.370 nan 0.000 0.447 228 R N -0.823 119.568 120.500 -0.182 0.000 2.096 228 R HA -0.070 4.270 4.340 0.000 0.000 0.235 228 R C 1.932 178.011 176.300 -0.368 0.000 1.127 228 R CA 1.307 56.964 56.100 -0.739 0.000 0.968 228 R CB -0.483 29.325 30.300 -0.819 0.000 0.861 228 R HN 0.403 nan 8.270 nan 0.000 0.440 229 F N 0.576 120.399 119.950 -0.211 0.000 2.095 229 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 229 F C 1.754 177.555 175.800 0.002 0.000 1.104 229 F CA 1.608 59.539 58.000 -0.115 0.000 1.232 229 F CB -0.449 38.499 39.000 -0.087 0.000 0.987 229 F HN -0.190 nan 8.300 nan 0.000 0.475 230 V N 0.744 120.511 119.914 -0.244 0.000 2.427 230 V HA -0.211 3.909 4.120 0.000 0.000 0.248 230 V C 2.800 178.833 176.094 -0.102 0.000 1.051 230 V CA 1.495 63.685 62.300 -0.182 0.000 1.048 230 V CB -1.776 30.094 31.823 0.078 0.000 0.666 230 V HN 0.498 nan 8.190 nan 0.000 0.456 231 A N 1.061 123.847 122.820 -0.056 0.000 1.883 231 A HA -0.124 4.196 4.320 0.000 0.000 0.217 231 A C 2.374 179.964 177.584 0.010 0.000 1.186 231 A CA 2.065 54.094 52.037 -0.013 0.000 0.624 231 A CB -1.228 17.842 19.000 0.117 0.000 0.822 231 A HN 0.543 nan 8.150 nan 0.000 0.444 232 G N -2.565 106.220 108.800 -0.024 0.000 2.534 232 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 232 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 232 G C 1.258 176.108 174.900 -0.083 0.000 1.128 232 G CA 0.955 46.059 45.100 0.007 0.000 0.784 232 G HN 0.463 nan 8.290 nan 0.000 0.542 233 F N 0.332 120.079 119.950 -0.339 0.000 2.374 233 F HA 0.432 4.959 4.527 -0.000 0.000 0.291 233 F C 0.602 176.317 175.800 -0.142 0.000 1.084 233 F CA -0.714 57.098 58.000 -0.313 0.000 1.413 233 F CB 0.315 38.956 39.000 -0.598 0.000 1.099 233 F HN -0.160 nan 8.300 nan 0.000 0.534 234 I N 1.179 121.639 120.570 -0.183 0.000 2.342 234 I HA 0.501 4.671 4.170 0.000 0.000 0.291 234 I C 0.305 176.359 176.117 -0.105 0.000 1.010 234 I CA -0.129 61.081 61.300 -0.151 0.000 1.308 234 I CB 0.602 38.621 38.000 0.031 0.000 1.400 234 I HN 0.322 nan 8.210 nan 0.000 0.488 235 G N 3.528 112.265 108.800 -0.105 0.000 3.069 235 G HA2 -0.087 3.873 3.960 0.000 0.000 0.686 235 G HA3 -0.087 3.873 3.960 0.000 0.000 0.686 235 G C 0.032 174.867 174.900 -0.109 0.000 1.161 235 G CA -0.161 44.913 45.100 -0.043 0.000 0.804 235 G HN 0.592 nan 8.290 nan 0.000 0.608 236 S N 1.677 117.325 115.700 -0.086 0.000 2.309 236 S HA 0.177 4.647 4.470 0.000 0.000 0.206 236 S C -1.061 173.500 174.600 -0.065 0.000 1.028 236 S CA 1.295 59.445 58.200 -0.083 0.000 0.972 236 S CB -0.330 62.833 63.200 -0.062 0.000 0.961 236 S HN 0.696 nan 8.310 nan 0.000 0.449 237 P HA 0.087 nan 4.420 nan 0.000 0.248 237 P C -0.545 176.713 177.300 -0.071 0.000 1.550 237 P CA 0.142 63.206 63.100 -0.060 0.000 1.252 237 P CB -0.849 30.806 31.700 -0.075 0.000 1.869 238 K N 2.739 123.109 120.400 -0.050 0.000 2.585 238 K HA -0.171 4.149 4.320 0.000 0.000 0.271 238 K C 0.511 177.076 176.600 -0.058 0.000 0.994 238 K CA 0.276 56.545 56.287 -0.029 0.000 1.085 238 K CB 0.203 32.723 32.500 0.033 0.000 0.802 238 K HN 0.336 nan 8.250 nan 0.000 0.476 239 M N 3.402 122.949 119.600 -0.088 0.000 2.252 239 M HA -0.080 4.400 4.480 0.000 0.000 0.329 239 M C -0.447 175.610 176.300 -0.404 0.000 1.101 239 M CA 0.725 55.853 55.300 -0.286 0.000 1.117 239 M CB 0.298 32.652 32.600 -0.411 0.000 1.563 239 M HN 0.546 nan 8.290 nan 0.000 0.445 240 N N 2.837 121.262 118.700 -0.458 0.000 2.479 240 N HA 0.430 5.170 4.740 0.000 0.000 0.285 240 N C -1.824 173.312 175.510 -0.623 0.000 1.075 240 N CA -0.214 52.637 53.050 -0.332 0.000 0.967 240 N CB 0.854 39.250 38.487 -0.152 0.000 1.137 240 N HN 0.359 nan 8.380 nan 0.000 0.472 241 F N 1.883 121.853 119.950 0.034 0.000 2.493 241 F HA 0.450 4.977 4.527 -0.000 0.000 0.329 241 F C -0.460 175.374 175.800 0.055 0.000 1.126 241 F CA -0.795 57.243 58.000 0.062 0.000 0.937 241 F CB 1.103 40.119 39.000 0.027 0.000 1.146 241 F HN 0.071 nan 8.300 nan 0.000 0.442 242 L N 5.619 126.948 121.223 0.177 0.000 2.343 242 L HA 0.462 4.802 4.340 0.000 0.000 0.278 242 L C -2.425 174.518 176.870 0.122 0.000 0.996 242 L CA -2.250 52.661 54.840 0.119 0.000 0.831 242 L CB 1.802 43.901 42.059 0.067 0.000 1.232 242 L HN 0.319 nan 8.230 nan 0.000 0.413 243 P HA 0.049 nan 4.420 nan 0.000 0.262 243 P C -0.668 176.669 177.300 0.062 0.000 1.182 243 P CA 0.156 63.308 63.100 0.086 0.000 0.761 243 P CB 1.376 33.114 31.700 0.063 0.000 0.795 244 V N 0.039 119.987 119.914 0.057 0.000 3.159 244 V HA 0.659 4.779 4.120 0.000 0.000 0.308 244 V C -0.967 175.137 176.094 0.016 0.000 1.190 244 V CA -1.163 61.154 62.300 0.028 0.000 1.037 244 V CB 2.528 34.363 31.823 0.021 0.000 1.060 244 V HN 0.432 nan 8.190 nan 0.000 0.437 245 K N 1.360 121.756 120.400 -0.008 0.000 2.345 245 K HA 0.698 5.018 4.320 0.000 0.000 0.255 245 K C -1.161 175.411 176.600 -0.046 0.000 0.934 245 K CA -0.745 55.532 56.287 -0.017 0.000 0.801 245 K CB 2.156 34.647 32.500 -0.016 0.000 1.137 245 K HN 0.955 nan 8.250 nan 0.000 0.424 246 V N 4.438 124.324 119.914 -0.047 0.000 2.508 246 V HA 0.120 4.240 4.120 0.000 0.000 0.281 246 V C 0.740 176.775 176.094 -0.100 0.000 1.041 246 V CA 0.802 63.051 62.300 -0.084 0.000 1.016 246 V CB 1.042 32.829 31.823 -0.060 0.000 0.984 246 V HN 1.029 nan 8.190 nan 0.000 0.478 247 T N 3.275 117.731 114.554 -0.163 0.000 3.054 247 T HA 0.694 5.044 4.350 0.000 0.000 0.255 247 T C 0.266 174.866 174.700 -0.167 0.000 1.035 247 T CA 0.376 62.386 62.100 -0.150 0.000 0.941 247 T CB 0.268 69.039 68.868 -0.162 0.000 1.026 247 T HN 1.740 nan 8.240 nan 0.000 0.533 248 A N 0.926 123.605 122.820 -0.234 0.000 2.586 248 A HA 0.635 4.955 4.320 0.000 0.000 0.296 248 A C -0.546 176.977 177.584 -0.101 0.000 1.040 248 A CA -0.521 51.426 52.037 -0.151 0.000 0.701 248 A CB 0.802 19.711 19.000 -0.151 0.000 1.277 248 A HN 0.757 nan 8.150 nan 0.000 0.413 249 T N -0.953 113.680 114.554 0.131 0.000 2.912 249 T HA 0.985 5.335 4.350 0.000 0.000 0.299 249 T C -0.287 174.579 174.700 0.278 0.000 1.052 249 T CA 0.095 62.325 62.100 0.217 0.000 0.996 249 T CB 1.571 70.504 68.868 0.108 0.000 1.070 249 T HN 2.433 nan 8.240 nan 0.000 0.465 250 A N 2.289 125.279 122.820 0.284 0.000 2.552 250 A HA 0.813 5.133 4.320 0.000 0.000 0.288 250 A C -0.424 177.211 177.584 0.085 0.000 1.193 250 A CA -1.269 50.851 52.037 0.137 0.000 0.713 250 A CB 0.855 19.870 19.000 0.025 0.000 1.305 250 A HN 0.987 nan 8.150 nan 0.000 0.424 251 I N 2.484 123.071 120.570 0.029 0.000 2.752 251 I HA 0.001 4.171 4.170 0.000 0.000 0.286 251 I C 0.381 176.512 176.117 0.023 0.000 1.180 251 I CA 1.293 62.605 61.300 0.021 0.000 1.404 251 I CB -0.141 37.858 38.000 -0.001 0.000 1.389 251 I HN 0.876 nan 8.210 nan 0.000 0.549 252 D N 4.728 125.153 120.400 0.041 0.000 2.686 252 D HA -0.255 4.385 4.640 0.000 0.000 0.235 252 D C 0.133 176.477 176.300 0.073 0.000 1.160 252 D CA 0.863 54.891 54.000 0.047 0.000 0.645 252 D CB -0.461 40.353 40.800 0.023 0.000 1.039 252 D HN 0.718 nan 8.370 nan 0.000 0.423 253 Q N -0.749 119.136 119.800 0.141 0.000 2.013 253 Q HA 0.321 4.661 4.340 0.000 0.000 0.158 253 Q C 0.236 176.454 176.000 0.364 0.000 0.517 253 Q CA 0.443 56.404 55.803 0.264 0.000 0.753 253 Q CB 1.011 29.888 28.738 0.232 0.000 1.005 253 Q HN 0.436 nan 8.270 nan 0.000 0.393 254 V N 2.297 122.497 119.914 0.476 0.000 3.411 254 V HA -0.196 3.924 4.120 0.000 0.000 0.484 254 V C -0.551 175.454 176.094 -0.148 0.000 0.682 254 V CA 0.490 62.867 62.300 0.127 0.000 2.023 254 V CB -0.940 30.922 31.823 0.066 0.000 2.468 254 V HN 0.535 nan 8.190 nan 0.000 0.502 255 Q N 3.449 122.826 119.800 -0.707 0.000 2.271 255 Q HA 0.750 5.090 4.340 0.000 0.000 0.258 255 Q C -0.294 175.423 176.000 -0.473 0.000 0.936 255 Q CA -0.453 54.776 55.803 -0.956 0.000 0.909 255 Q CB 2.117 29.735 28.738 -1.867 0.000 1.253 255 Q HN 1.227 nan 8.270 nan 0.000 0.440 256 V N 0.531 120.255 119.914 -0.318 0.000 2.815 256 V HA 0.608 4.728 4.120 0.000 0.000 0.314 256 V C -0.838 175.165 176.094 -0.152 0.000 1.064 256 V CA -0.920 61.272 62.300 -0.180 0.000 0.952 256 V CB 1.780 33.544 31.823 -0.099 0.000 1.020 256 V HN 0.917 nan 8.190 nan 0.000 0.439 257 E N 2.873 123.012 120.200 -0.101 0.000 2.092 257 E HA 0.517 4.867 4.350 0.000 0.000 0.271 257 E C -0.813 175.763 176.600 -0.040 0.000 0.919 257 E CA -0.720 55.637 56.400 -0.073 0.000 0.760 257 E CB 1.373 31.035 29.700 -0.062 0.000 1.106 257 E HN 0.788 nan 8.360 nan 0.000 0.408 258 L N 5.441 126.645 121.223 -0.032 0.000 2.476 258 L HA 0.134 4.474 4.340 0.000 0.000 0.264 258 L C -1.540 175.328 176.870 -0.004 0.000 1.224 258 L CA -1.375 53.457 54.840 -0.013 0.000 0.821 258 L CB 0.244 42.297 42.059 -0.011 0.000 1.101 258 L HN 0.584 nan 8.230 nan 0.000 0.488 259 P HA -0.017 nan 4.420 nan 0.000 0.229 259 P C 0.142 177.448 177.300 0.009 0.000 1.160 259 P CA 0.560 63.667 63.100 0.011 0.000 0.777 259 P CB 0.216 31.929 31.700 0.022 0.000 0.814 260 M N 0.004 119.607 119.600 0.005 0.000 2.219 260 M HA 0.115 4.595 4.480 0.000 0.000 0.307 260 M C -1.803 174.498 176.300 0.001 0.000 1.116 260 M CA -1.705 53.597 55.300 0.004 0.000 1.181 260 M CB -0.954 31.646 32.600 0.000 0.000 1.410 260 M HN -0.202 nan 8.290 nan 0.000 0.454 261 P HA 0.116 nan 4.420 nan 0.000 0.300 261 P C -0.318 176.981 177.300 -0.003 0.000 1.294 261 P CA 0.181 63.281 63.100 -0.000 0.000 0.757 261 P CB 0.104 31.804 31.700 0.000 0.000 1.377 262 N N -2.378 116.320 118.700 -0.003 0.000 2.620 262 N HA -0.325 4.415 4.740 0.000 0.000 0.247 262 N C -0.718 174.788 175.510 -0.006 0.000 1.183 262 N CA 1.292 54.340 53.050 -0.004 0.000 0.768 262 N CB -2.016 36.468 38.487 -0.005 0.000 1.158 262 N HN 0.362 nan 8.380 nan 0.000 0.569 263 R N -1.029 119.467 120.500 -0.007 0.000 2.470 263 R HA -0.288 4.052 4.340 0.000 0.000 0.230 263 R C -0.138 176.152 176.300 -0.017 0.000 0.785 263 R CA 1.168 57.260 56.100 -0.012 0.000 0.566 263 R CB -1.247 29.045 30.300 -0.013 0.000 1.388 263 R HN 0.744 nan 8.270 nan 0.000 0.534 264 Q N 1.804 121.594 119.800 -0.017 0.000 2.327 264 Q HA 0.084 4.424 4.340 0.000 0.000 0.254 264 Q C -0.364 175.614 176.000 -0.036 0.000 0.952 264 Q CA -0.147 55.644 55.803 -0.019 0.000 0.884 264 Q CB 0.839 29.570 28.738 -0.012 0.000 1.224 264 Q HN 0.332 nan 8.270 nan 0.000 0.422 265 Q N 1.684 121.457 119.800 -0.044 0.000 2.274 265 Q HA 0.587 4.927 4.340 0.000 0.000 0.260 265 Q C -1.246 174.705 176.000 -0.081 0.000 0.974 265 Q CA -0.818 54.930 55.803 -0.092 0.000 0.876 265 Q CB 2.292 30.959 28.738 -0.119 0.000 1.297 265 Q HN 0.379 nan 8.270 nan 0.000 0.446 266 V N 1.378 121.216 119.914 -0.127 0.000 2.760 266 V HA 0.355 4.475 4.120 0.000 0.000 0.309 266 V C -1.292 174.742 176.094 -0.100 0.000 1.077 266 V CA -0.984 61.282 62.300 -0.057 0.000 0.910 266 V CB 1.472 33.282 31.823 -0.023 0.000 1.008 266 V HN 0.716 nan 8.190 nan 0.000 0.424 267 W N 4.604 125.895 121.300 -0.015 0.000 2.351 267 W HA 0.716 5.376 4.660 0.000 0.000 0.311 267 W C -0.329 176.175 176.519 -0.025 0.000 1.168 267 W CA -0.266 57.069 57.345 -0.016 0.000 1.200 267 W CB 1.119 30.570 29.460 -0.014 0.000 1.221 267 W HN 0.350 nan 8.180 nan 0.000 0.519 268 L N 6.021 127.370 121.223 0.210 0.000 2.329 268 L HA 0.467 4.807 4.340 0.000 0.000 0.279 268 L C -1.981 174.962 176.870 0.122 0.000 1.014 268 L CA -2.320 52.582 54.840 0.104 0.000 0.814 268 L CB 1.784 43.861 42.059 0.028 0.000 1.257 268 L HN 0.150 nan 8.230 nan 0.000 0.424 269 P HA 0.148 nan 4.420 nan 0.000 0.241 269 P C -0.861 176.472 177.300 0.054 0.000 1.780 269 P CA -0.116 63.025 63.100 0.069 0.000 1.111 269 P CB 0.557 32.291 31.700 0.057 0.000 1.852 270 V N -0.410 119.540 119.914 0.060 0.000 2.962 270 V HA 0.413 4.534 4.120 0.000 0.000 0.313 270 V C 1.672 177.794 176.094 0.046 0.000 1.099 270 V CA -1.048 61.276 62.300 0.039 0.000 0.971 270 V CB 1.897 33.727 31.823 0.011 0.000 1.028 270 V HN 0.113 nan 8.190 nan 0.000 0.430 271 E N 2.510 122.733 120.200 0.037 0.000 2.245 271 E HA -0.346 4.004 4.350 0.000 0.000 0.217 271 E C 1.580 178.205 176.600 0.042 0.000 1.069 271 E CA 3.260 59.682 56.400 0.035 0.000 0.877 271 E CB -0.289 29.431 29.700 0.033 0.000 0.757 271 E HN 1.990 nan 8.360 nan 0.000 0.464 272 S N -2.339 113.390 115.700 0.048 0.000 2.981 272 S HA -0.420 4.050 4.470 0.000 0.000 0.274 272 S C 1.123 175.750 174.600 0.046 0.000 1.297 272 S CA 1.840 60.074 58.200 0.056 0.000 1.266 272 S CB -1.725 61.519 63.200 0.073 0.000 1.542 272 S HN 0.524 nan 8.310 nan 0.000 0.674 273 R N 1.516 122.040 120.500 0.040 0.000 2.280 273 R HA -0.107 4.233 4.340 0.000 0.000 0.209 273 R C 0.709 177.030 176.300 0.035 0.000 1.059 273 R CA 2.002 58.123 56.100 0.035 0.000 0.847 273 R CB -0.432 29.888 30.300 0.033 0.000 0.763 273 R HN 0.530 nan 8.270 nan 0.000 0.452 274 D N 0.892 121.314 120.400 0.037 0.000 2.631 274 D HA 0.119 4.759 4.640 0.000 0.000 0.227 274 D C -1.589 174.733 176.300 0.037 0.000 1.146 274 D CA 0.029 54.051 54.000 0.036 0.000 1.009 274 D CB 0.258 41.080 40.800 0.037 0.000 1.057 274 D HN 0.016 nan 8.370 nan 0.000 0.509 275 V N 2.671 122.605 119.914 0.034 0.000 2.623 275 V HA 0.377 4.497 4.120 0.000 0.000 0.304 275 V C -1.267 174.842 176.094 0.025 0.000 1.054 275 V CA -0.663 61.655 62.300 0.030 0.000 0.882 275 V CB 1.976 33.817 31.823 0.029 0.000 1.002 275 V HN 0.196 nan 8.190 nan 0.000 0.424 276 Q N 3.708 123.520 119.800 0.020 0.000 2.245 276 Q HA 0.501 4.841 4.340 0.000 0.000 0.256 276 Q C -0.619 175.384 176.000 0.006 0.000 0.942 276 Q CA -0.542 55.270 55.803 0.015 0.000 0.896 276 Q CB 2.207 30.954 28.738 0.015 0.000 1.272 276 Q HN 0.694 nan 8.270 nan 0.000 0.442 277 V N 1.690 121.606 119.914 0.004 0.000 2.540 277 V HA 0.238 4.358 4.120 0.000 0.000 0.297 277 V C 1.342 177.431 176.094 -0.008 0.000 1.024 277 V CA 1.559 63.854 62.300 -0.009 0.000 1.105 277 V CB 0.287 32.108 31.823 -0.003 0.000 0.938 277 V HN 1.113 nan 8.190 nan 0.000 0.482 278 G N 3.748 112.539 108.800 -0.016 0.000 2.195 278 G HA2 -0.092 3.868 3.960 0.000 0.000 0.224 278 G HA3 -0.092 3.868 3.960 0.000 0.000 0.224 278 G C 0.402 175.300 174.900 -0.003 0.000 0.990 278 G CA 0.042 45.136 45.100 -0.010 0.000 0.639 278 G HN 1.473 nan 8.290 nan 0.000 0.514 279 A N 0.543 123.363 122.820 0.000 0.000 2.450 279 A HA 0.567 4.887 4.320 0.000 0.000 0.255 279 A C 0.352 177.944 177.584 0.012 0.000 1.096 279 A CA -0.119 51.924 52.037 0.010 0.000 0.778 279 A CB 0.181 19.191 19.000 0.016 0.000 1.031 279 A HN 0.365 nan 8.150 nan 0.000 0.494 280 N N 2.835 121.546 118.700 0.020 0.000 2.422 280 N HA 0.422 5.162 4.740 0.000 0.000 0.264 280 N C -0.324 175.213 175.510 0.044 0.000 1.063 280 N CA 0.343 53.409 53.050 0.026 0.000 0.959 280 N CB 1.084 39.586 38.487 0.025 0.000 1.087 280 N HN 0.662 nan 8.380 nan 0.000 0.483 281 M N -0.280 119.353 119.600 0.055 0.000 2.792 281 M HA 0.391 4.871 4.480 0.000 0.000 0.290 281 M C 0.138 176.515 176.300 0.129 0.000 1.155 281 M CA -0.881 54.474 55.300 0.092 0.000 0.781 281 M CB 1.604 34.255 32.600 0.085 0.000 1.741 281 M HN 0.279 nan 8.290 nan 0.000 0.473 282 S N 0.655 116.483 115.700 0.212 0.000 2.503 282 S HA 0.759 5.229 4.470 0.000 0.000 0.301 282 S C -1.516 173.294 174.600 0.351 0.000 1.087 282 S CA -0.819 57.563 58.200 0.304 0.000 1.042 282 S CB 1.178 64.610 63.200 0.386 0.000 1.043 282 S HN 0.599 nan 8.310 nan 0.000 0.489 283 L N 3.943 125.342 121.223 0.293 0.000 2.346 283 L HA 0.910 5.250 4.340 0.000 0.000 0.276 283 L C 0.028 177.017 176.870 0.198 0.000 1.006 283 L CA -0.322 54.633 54.840 0.192 0.000 0.817 283 L CB 1.496 43.606 42.059 0.085 0.000 1.272 283 L HN 0.797 nan 8.230 nan 0.000 0.421 284 G N 4.224 113.112 108.800 0.147 0.000 2.448 284 G HA2 0.679 4.639 3.960 0.000 0.000 0.324 284 G HA3 0.679 4.639 3.960 0.000 0.000 0.324 284 G C -1.866 173.014 174.900 -0.033 0.000 1.203 284 G CA -0.424 44.633 45.100 -0.072 0.000 0.954 284 G HN 0.544 nan 8.290 nan 0.000 0.480 285 I N 0.339 120.812 120.570 -0.160 0.000 2.667 285 I HA 0.398 4.568 4.170 0.000 0.000 0.288 285 I C -0.201 175.833 176.117 -0.139 0.000 1.267 285 I CA -0.727 60.537 61.300 -0.059 0.000 1.055 285 I CB 1.726 39.714 38.000 -0.019 0.000 1.294 285 I HN 0.536 nan 8.210 nan 0.000 0.429 286 R N 8.134 128.540 120.500 -0.156 0.000 2.543 286 R HA 0.302 4.642 4.340 0.000 0.000 0.277 286 R C -1.605 174.589 176.300 -0.177 0.000 1.074 286 R CA -1.212 54.736 56.100 -0.253 0.000 1.076 286 R CB 0.247 30.265 30.300 -0.471 0.000 0.993 286 R HN 0.415 nan 8.270 nan 0.000 0.459 287 P HA -0.221 nan 4.420 nan 0.000 0.216 287 P C 0.149 177.356 177.300 -0.155 0.000 1.154 287 P CA 1.532 64.558 63.100 -0.123 0.000 0.865 287 P CB 0.225 31.844 31.700 -0.135 0.000 0.789 288 E N -1.652 118.452 120.200 -0.161 0.000 2.338 288 E HA -0.154 4.196 4.350 0.000 0.000 0.197 288 E C 1.594 178.257 176.600 0.104 0.000 1.007 288 E CA 0.878 57.225 56.400 -0.088 0.000 0.849 288 E CB -0.912 28.766 29.700 -0.037 0.000 0.774 288 E HN 0.584 nan 8.360 nan 0.000 0.506 289 H N -0.497 118.561 119.070 -0.019 0.000 2.551 289 H HA 0.216 4.772 4.556 0.000 0.000 0.271 289 H C 0.060 175.402 175.328 0.022 0.000 0.984 289 H CA -0.641 55.409 56.048 0.004 0.000 1.164 289 H CB 0.452 30.215 29.762 0.002 0.000 1.437 289 H HN 0.037 nan 8.280 nan 0.000 0.550 290 L N 2.487 123.810 121.223 0.167 0.000 2.410 290 L HA 0.071 4.411 4.340 0.000 0.000 0.273 290 L C -0.063 176.976 176.870 0.281 0.000 1.152 290 L CA -0.096 54.879 54.840 0.225 0.000 0.855 290 L CB 0.884 43.161 42.059 0.364 0.000 1.129 290 L HN 0.128 nan 8.230 nan 0.000 0.463 291 L N 5.998 127.340 121.223 0.198 0.000 2.436 291 L HA 0.171 4.511 4.340 0.000 0.000 0.265 291 L C -0.962 176.023 176.870 0.193 0.000 1.168 291 L CA -1.460 53.473 54.840 0.155 0.000 0.815 291 L CB 0.555 42.653 42.059 0.064 0.000 1.109 291 L HN 0.484 nan 8.230 nan 0.000 0.462 292 P HA -0.196 nan 4.420 nan 0.000 0.221 292 P C 0.835 178.095 177.300 -0.066 0.000 1.145 292 P CA 1.475 64.639 63.100 0.107 0.000 0.795 292 P CB 0.571 32.329 31.700 0.097 0.000 0.775 293 S N -1.888 113.777 115.700 -0.059 0.000 1.513 293 S HA -0.102 4.368 4.470 0.000 0.000 0.248 293 S C 0.949 175.503 174.600 -0.077 0.000 0.861 293 S CA 0.898 59.034 58.200 -0.106 0.000 1.179 293 S CB -2.331 60.742 63.200 -0.212 0.000 1.374 293 S HN 0.107 nan 8.310 nan 0.000 0.512 294 D N 0.785 121.150 120.400 -0.057 0.000 2.351 294 D HA 0.100 4.740 4.640 0.000 0.000 0.216 294 D C 0.499 176.782 176.300 -0.028 0.000 0.968 294 D CA 1.091 55.067 54.000 -0.040 0.000 0.899 294 D CB -0.172 40.614 40.800 -0.024 0.000 0.907 294 D HN 0.532 nan 8.370 nan 0.000 0.514 295 I N 0.511 121.067 120.570 -0.024 0.000 2.460 295 I HA 0.287 4.457 4.170 0.000 0.000 0.277 295 I C 0.763 176.867 176.117 -0.022 0.000 1.057 295 I CA -0.666 60.623 61.300 -0.018 0.000 1.179 295 I CB 1.163 39.158 38.000 -0.009 0.000 1.329 295 I HN -0.200 nan 8.210 nan 0.000 0.478 296 A N 3.409 126.214 122.820 -0.025 0.000 2.845 296 A HA 0.087 4.407 4.320 0.000 0.000 0.232 296 A C 0.315 177.889 177.584 -0.017 0.000 1.378 296 A CA 0.429 52.451 52.037 -0.026 0.000 1.130 296 A CB -0.206 18.780 19.000 -0.024 0.000 1.412 296 A HN 0.764 nan 8.150 nan 0.000 0.673 297 D N -1.837 118.555 120.400 -0.013 0.000 3.830 297 D HA -0.056 4.584 4.640 0.000 0.000 0.247 297 D C -0.636 175.660 176.300 -0.006 0.000 1.073 297 D CA 0.974 54.970 54.000 -0.006 0.000 1.116 297 D CB -1.693 39.104 40.800 -0.005 0.000 0.909 297 D HN 1.330 nan 8.370 nan 0.000 0.418 298 V N 0.981 120.892 119.914 -0.006 0.000 3.556 298 V HA -0.280 3.840 4.120 0.000 0.000 0.463 298 V C 0.331 176.417 176.094 -0.013 0.000 0.681 298 V CA 0.695 62.991 62.300 -0.007 0.000 1.957 298 V CB -0.669 31.152 31.823 -0.003 0.000 2.397 298 V HN 0.516 nan 8.190 nan 0.000 0.496 299 I N 5.525 126.083 120.570 -0.019 0.000 2.474 299 I HA 0.588 4.758 4.170 0.000 0.000 0.294 299 I C -0.579 175.522 176.117 -0.027 0.000 1.005 299 I CA -0.925 60.356 61.300 -0.031 0.000 1.113 299 I CB 1.948 39.921 38.000 -0.044 0.000 1.289 299 I HN 0.306 nan 8.210 nan 0.000 0.436 300 L N 5.607 126.812 121.223 -0.029 0.000 2.313 300 L HA 0.503 4.843 4.340 0.000 0.000 0.283 300 L C -0.155 176.698 176.870 -0.028 0.000 1.013 300 L CA -0.491 54.339 54.840 -0.017 0.000 0.816 300 L CB 1.111 43.170 42.059 -0.000 0.000 1.236 300 L HN 0.606 nan 8.230 nan 0.000 0.419 301 E N 1.000 121.190 120.200 -0.017 0.000 2.266 301 E HA 0.799 5.149 4.350 0.000 0.000 0.268 301 E C -0.671 175.936 176.600 0.012 0.000 0.879 301 E CA -0.567 55.824 56.400 -0.014 0.000 0.762 301 E CB 2.375 32.059 29.700 -0.027 0.000 1.199 301 E HN 0.725 nan 8.360 nan 0.000 0.422 302 G N 2.157 110.977 108.800 0.032 0.000 2.561 302 G HA2 0.218 4.178 3.960 0.000 0.000 0.310 302 G HA3 0.218 4.178 3.960 0.000 0.000 0.310 302 G C -1.530 173.404 174.900 0.057 0.000 1.292 302 G CA -0.698 44.426 45.100 0.040 0.000 0.811 302 G HN 0.533 nan 8.290 nan 0.000 0.482 303 E N -0.294 119.936 120.200 0.051 0.000 2.191 303 E HA 0.540 4.890 4.350 0.000 0.000 0.274 303 E C -0.342 176.287 176.600 0.048 0.000 0.948 303 E CA -0.630 55.801 56.400 0.051 0.000 0.802 303 E CB 2.048 31.769 29.700 0.035 0.000 1.137 303 E HN 0.246 nan 8.360 nan 0.000 0.397 304 V N 4.629 124.567 119.914 0.040 0.000 2.673 304 V HA -0.072 4.048 4.120 0.000 0.000 0.303 304 V C 0.821 176.923 176.094 0.013 0.000 1.046 304 V CA 0.298 62.605 62.300 0.010 0.000 1.126 304 V CB 1.117 32.921 31.823 -0.032 0.000 0.934 304 V HN 0.786 nan 8.190 nan 0.000 0.487 305 Q N 3.271 123.085 119.800 0.023 0.000 2.606 305 Q HA 0.293 4.633 4.340 0.000 0.000 0.215 305 Q C 0.037 176.022 176.000 -0.025 0.000 0.908 305 Q CA 0.689 56.498 55.803 0.010 0.000 0.908 305 Q CB 0.508 29.265 28.738 0.032 0.000 1.120 305 Q HN 0.594 nan 8.270 nan 0.000 0.628 306 V N 0.669 120.568 119.914 -0.025 0.000 2.960 306 V HA 0.666 4.786 4.120 0.000 0.000 0.315 306 V C -0.466 175.617 176.094 -0.019 0.000 1.087 306 V CA -0.860 61.378 62.300 -0.103 0.000 0.982 306 V CB 2.502 34.083 31.823 -0.403 0.000 1.039 306 V HN -0.051 nan 8.190 nan 0.000 0.437 307 V N 2.253 122.146 119.914 -0.034 0.000 2.624 307 V HA 0.384 4.504 4.120 0.000 0.000 0.294 307 V C -0.874 175.214 176.094 -0.011 0.000 1.077 307 V CA -0.490 61.801 62.300 -0.015 0.000 0.905 307 V CB 1.814 33.607 31.823 -0.049 0.000 1.025 307 V HN 1.008 nan 8.190 nan 0.000 0.440 308 E N 3.664 123.874 120.200 0.016 0.000 2.158 308 E HA 0.519 4.869 4.350 0.000 0.000 0.271 308 E C -0.923 175.681 176.600 0.007 0.000 0.911 308 E CA -0.813 55.592 56.400 0.009 0.000 0.767 308 E CB 1.739 31.453 29.700 0.024 0.000 1.120 308 E HN 0.441 nan 8.360 nan 0.000 0.405 309 Q N 3.241 123.041 119.800 0.001 0.000 2.456 309 Q HA 0.200 4.540 4.340 0.000 0.000 0.234 309 Q C 0.501 176.502 176.000 0.002 0.000 1.061 309 Q CA 0.014 55.818 55.803 0.002 0.000 0.896 309 Q CB 0.818 29.556 28.738 0.000 0.000 1.233 309 Q HN 0.671 nan 8.270 nan 0.000 0.506 310 L N -0.133 121.091 121.223 0.002 0.000 2.554 310 L HA 0.072 4.412 4.340 0.000 0.000 0.226 310 L C 1.330 178.200 176.870 -0.001 0.000 1.137 310 L CA 0.711 55.551 54.840 -0.000 0.000 0.863 310 L CB -0.055 42.003 42.059 -0.003 0.000 0.985 310 L HN 0.883 nan 8.230 nan 0.000 0.451 311 G N 1.124 109.925 108.800 0.001 0.000 2.320 311 G HA2 -0.360 3.600 3.960 0.000 0.000 0.242 311 G HA3 -0.360 3.600 3.960 0.000 0.000 0.242 311 G C 0.872 175.773 174.900 0.002 0.000 1.033 311 G CA 0.622 45.723 45.100 0.002 0.000 0.620 311 G HN 0.543 nan 8.290 nan 0.000 0.517 312 N N 1.159 119.858 118.700 -0.001 0.000 2.273 312 N HA 0.177 4.917 4.740 0.000 0.000 0.192 312 N C 0.605 176.112 175.510 -0.004 0.000 1.132 312 N CA 1.160 54.208 53.050 -0.003 0.000 0.887 312 N CB 0.574 39.057 38.487 -0.007 0.000 1.048 312 N HN 0.811 nan 8.380 nan 0.000 0.490 313 E N -0.617 119.580 120.200 -0.005 0.000 2.449 313 E HA 0.477 4.827 4.350 0.000 0.000 0.278 313 E C -1.617 174.982 176.600 -0.003 0.000 1.059 313 E CA -0.892 55.503 56.400 -0.009 0.000 0.854 313 E CB 1.397 31.081 29.700 -0.026 0.000 1.465 313 E HN -0.170 nan 8.360 nan 0.000 0.462 314 T N 1.158 115.710 114.554 -0.002 0.000 3.031 314 T HA 0.258 4.608 4.350 0.000 0.000 0.305 314 T C -1.255 173.449 174.700 0.006 0.000 0.985 314 T CA -0.714 61.392 62.100 0.009 0.000 1.008 314 T CB 1.303 70.186 68.868 0.026 0.000 1.005 314 T HN 0.358 nan 8.240 nan 0.000 0.444 315 Q N 3.058 122.865 119.800 0.013 0.000 2.278 315 Q HA 0.512 4.852 4.340 0.000 0.000 0.257 315 Q C -0.554 175.485 176.000 0.065 0.000 0.928 315 Q CA -0.827 54.988 55.803 0.019 0.000 0.932 315 Q CB 1.595 30.346 28.738 0.022 0.000 1.221 315 Q HN 0.447 nan 8.270 nan 0.000 0.434 316 I N 2.831 123.441 120.570 0.066 0.000 2.382 316 I HA 0.236 4.406 4.170 0.000 0.000 0.286 316 I C -0.002 176.140 176.117 0.042 0.000 1.002 316 I CA -0.529 60.783 61.300 0.021 0.000 1.135 316 I CB 1.010 38.914 38.000 -0.159 0.000 1.288 316 I HN 0.537 nan 8.210 nan 0.000 0.448 317 H N 6.951 126.004 119.070 -0.028 0.000 2.652 317 H HA 0.484 5.040 4.556 0.000 0.000 0.298 317 H C -0.411 174.911 175.328 -0.010 0.000 1.076 317 H CA -0.225 55.822 56.048 -0.002 0.000 1.360 317 H CB 1.904 31.663 29.762 -0.005 0.000 1.421 317 H HN 0.423 nan 8.280 nan 0.000 0.464 318 I N 3.124 123.745 120.570 0.085 0.000 2.433 318 I HA 0.124 4.294 4.170 0.000 0.000 0.292 318 I C 0.162 176.320 176.117 0.068 0.000 1.001 318 I CA -0.529 60.812 61.300 0.068 0.000 1.119 318 I CB 2.200 40.242 38.000 0.071 0.000 1.289 318 I HN 0.449 nan 8.210 nan 0.000 0.438 319 Q N 6.540 126.376 119.800 0.061 0.000 2.227 319 Q HA 0.673 5.013 4.340 0.000 0.000 0.245 319 Q C -1.374 174.652 176.000 0.043 0.000 0.926 319 Q CA -0.502 55.332 55.803 0.052 0.000 0.895 319 Q CB 1.789 30.553 28.738 0.044 0.000 1.230 319 Q HN 0.600 nan 8.270 nan 0.000 0.450 320 I N 4.481 125.074 120.570 0.038 0.000 2.571 320 I HA 0.287 4.457 4.170 0.000 0.000 0.286 320 I C -2.406 173.727 176.117 0.027 0.000 1.134 320 I CA -2.392 58.927 61.300 0.031 0.000 1.052 320 I CB 2.172 40.191 38.000 0.030 0.000 1.237 320 I HN 0.534 nan 8.210 nan 0.000 0.435 321 P HA 0.030 nan 4.420 nan 0.000 0.261 321 P C 0.304 177.615 177.300 0.018 0.000 1.203 321 P CA 0.579 63.691 63.100 0.019 0.000 0.767 321 P CB 0.458 32.167 31.700 0.015 0.000 0.785 322 S N 2.124 117.835 115.700 0.019 0.000 3.624 322 S HA -0.088 4.382 4.470 0.000 0.000 0.282 322 S C -0.222 174.392 174.600 0.024 0.000 1.228 322 S CA 0.018 58.229 58.200 0.019 0.000 0.782 322 S CB -2.827 60.381 63.200 0.014 0.000 0.953 322 S HN 0.448 nan 8.310 nan 0.000 0.637 323 I N 0.148 120.735 120.570 0.028 0.000 2.580 323 I HA 0.256 4.426 4.170 0.000 0.000 0.268 323 I C 0.887 177.027 176.117 0.038 0.000 1.261 323 I CA -0.753 60.568 61.300 0.036 0.000 1.115 323 I CB 1.048 39.071 38.000 0.037 0.000 1.387 323 I HN 0.225 nan 8.210 nan 0.000 0.474 324 R N 3.109 123.632 120.500 0.037 0.000 2.132 324 R HA -0.107 4.233 4.340 0.000 0.000 0.233 324 R C 0.873 177.199 176.300 0.043 0.000 1.125 324 R CA 1.960 58.082 56.100 0.036 0.000 0.914 324 R CB 0.107 30.427 30.300 0.034 0.000 0.845 324 R HN 0.561 nan 8.270 nan 0.000 0.431 325 Q N 0.933 120.764 119.800 0.051 0.000 2.394 325 Q HA 0.042 4.382 4.340 0.000 0.000 0.248 325 Q C -0.575 175.463 176.000 0.063 0.000 0.992 325 Q CA -0.441 55.398 55.803 0.060 0.000 0.888 325 Q CB 0.692 29.473 28.738 0.070 0.000 1.257 325 Q HN 0.346 nan 8.270 nan 0.000 0.462 326 N N 1.123 119.868 118.700 0.074 0.000 2.371 326 N HA 0.111 4.851 4.740 0.000 0.000 0.243 326 N C -0.798 174.740 175.510 0.048 0.000 1.287 326 N CA 0.076 53.172 53.050 0.076 0.000 0.911 326 N CB 0.389 38.956 38.487 0.132 0.000 1.142 326 N HN 0.343 nan 8.380 nan 0.000 0.451 327 L N 1.287 122.530 121.223 0.034 0.000 2.298 327 L HA 0.325 4.665 4.340 0.000 0.000 0.284 327 L C -0.841 176.011 176.870 -0.029 0.000 1.013 327 L CA -0.605 54.243 54.840 0.014 0.000 0.824 327 L CB 1.412 43.494 42.059 0.038 0.000 1.221 327 L HN 0.166 nan 8.230 nan 0.000 0.418 328 V N 4.842 124.699 119.914 -0.095 0.000 2.509 328 V HA 0.309 4.429 4.120 0.000 0.000 0.284 328 V C -0.735 175.349 176.094 -0.017 0.000 1.047 328 V CA -0.548 61.633 62.300 -0.198 0.000 0.952 328 V CB 1.161 32.786 31.823 -0.329 0.000 0.988 328 V HN 0.615 nan 8.190 nan 0.000 0.469 329 Y N 4.643 124.867 120.300 -0.127 0.000 2.499 329 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 329 Y C -0.158 175.719 175.900 -0.039 0.000 0.987 329 Y CA -1.120 56.955 58.100 -0.042 0.000 1.044 329 Y CB 1.819 40.297 38.460 0.029 0.000 1.245 329 Y HN 0.563 nan 8.280 nan 0.000 0.461 330 R N 4.600 124.683 120.500 -0.694 0.000 2.476 330 R HA 0.350 4.690 4.340 0.000 0.000 0.305 330 R C -1.503 174.414 176.300 -0.638 0.000 0.965 330 R CA -0.851 54.967 56.100 -0.470 0.000 0.867 330 R CB 2.078 32.220 30.300 -0.263 0.000 1.176 330 R HN 0.742 nan 8.270 nan 0.000 0.447 331 Q N 2.314 121.934 119.800 -0.300 0.000 2.375 331 Q HA 0.268 4.608 4.340 0.000 0.000 0.271 331 Q C -1.075 174.913 176.000 -0.020 0.000 1.074 331 Q CA -0.727 55.013 55.803 -0.105 0.000 0.808 331 Q CB 2.176 31.044 28.738 0.218 0.000 1.327 331 Q HN 0.547 nan 8.270 nan 0.000 0.441 332 N N 2.545 121.245 118.700 -0.000 0.000 2.508 332 N HA -0.004 4.736 4.740 0.000 0.000 0.264 332 N C -0.275 175.252 175.510 0.028 0.000 1.216 332 N CA 0.525 53.579 53.050 0.007 0.000 0.943 332 N CB 0.556 39.048 38.487 0.008 0.000 1.113 332 N HN 0.821 nan 8.380 nan 0.000 0.447 333 D N -0.296 120.114 120.400 0.018 0.000 3.624 333 D HA -0.273 4.367 4.640 0.000 0.000 0.176 333 D C -0.943 175.374 176.300 0.027 0.000 1.162 333 D CA 1.606 55.619 54.000 0.022 0.000 1.089 333 D CB -0.634 40.183 40.800 0.028 0.000 0.579 333 D HN 0.251 nan 8.370 nan 0.000 0.658 334 V N -0.749 119.185 119.914 0.033 0.000 2.378 334 V HA 0.720 4.840 4.120 0.000 0.000 0.288 334 V C 0.026 176.151 176.094 0.052 0.000 1.016 334 V CA -0.710 61.610 62.300 0.035 0.000 0.840 334 V CB 1.555 33.394 31.823 0.026 0.000 0.994 334 V HN 0.428 nan 8.190 nan 0.000 0.431 335 V N 6.623 126.574 119.914 0.061 0.000 2.398 335 V HA 0.492 4.612 4.120 0.000 0.000 0.286 335 V C -0.061 176.064 176.094 0.052 0.000 1.026 335 V CA -0.472 61.880 62.300 0.086 0.000 0.868 335 V CB 1.426 33.329 31.823 0.132 0.000 0.982 335 V HN 0.848 nan 8.190 nan 0.000 0.443 336 L N 6.233 127.492 121.223 0.059 0.000 2.314 336 L HA 0.582 4.922 4.340 0.000 0.000 0.275 336 L C -0.447 176.448 176.870 0.042 0.000 1.068 336 L CA 0.013 54.875 54.840 0.037 0.000 0.894 336 L CB 0.968 43.048 42.059 0.035 0.000 1.275 336 L HN 0.391 nan 8.230 nan 0.000 0.432 337 V N 1.431 121.349 119.914 0.007 0.000 2.709 337 V HA 0.488 4.608 4.120 0.000 0.000 0.308 337 V C -0.082 175.997 176.094 -0.024 0.000 1.062 337 V CA -0.836 61.463 62.300 -0.000 0.000 0.901 337 V CB 2.347 34.126 31.823 -0.073 0.000 1.003 337 V HN 0.476 nan 8.190 nan 0.000 0.425 338 E N 1.903 122.100 120.200 -0.004 0.000 2.250 338 E HA 0.414 4.764 4.350 0.000 0.000 0.265 338 E C -0.318 176.273 176.600 -0.015 0.000 1.033 338 E CA -0.623 55.771 56.400 -0.009 0.000 0.888 338 E CB 1.405 31.107 29.700 0.003 0.000 1.151 338 E HN 0.679 nan 8.360 nan 0.000 0.412 339 E N -0.250 119.940 120.200 -0.016 0.000 2.398 339 E HA 0.251 4.601 4.350 0.000 0.000 0.263 339 E C 0.752 177.352 176.600 -0.001 0.000 1.046 339 E CA 0.520 56.911 56.400 -0.015 0.000 0.908 339 E CB 0.408 30.098 29.700 -0.017 0.000 0.963 339 E HN 0.796 nan 8.360 nan 0.000 0.431 340 G N 1.582 110.385 108.800 0.005 0.000 2.336 340 G HA2 -0.356 3.604 3.960 0.000 0.000 0.233 340 G HA3 -0.356 3.604 3.960 0.000 0.000 0.233 340 G C 0.569 175.485 174.900 0.025 0.000 1.053 340 G CA -0.004 45.104 45.100 0.014 0.000 0.625 340 G HN 0.878 nan 8.290 nan 0.000 0.511 341 A N 0.040 122.878 122.820 0.030 0.000 2.521 341 A HA 0.539 4.859 4.320 0.000 0.000 0.237 341 A C 0.823 178.454 177.584 0.078 0.000 1.087 341 A CA 1.814 53.883 52.037 0.053 0.000 0.777 341 A CB 0.129 19.169 19.000 0.067 0.000 1.035 341 A HN 1.589 nan 8.150 nan 0.000 0.510 342 T N 0.245 114.854 114.554 0.091 0.000 2.795 342 T HA 0.561 4.911 4.350 0.000 0.000 0.282 342 T C -1.054 173.750 174.700 0.174 0.000 0.980 342 T CA -0.226 61.933 62.100 0.098 0.000 1.012 342 T CB -0.199 68.698 68.868 0.047 0.000 0.936 342 T HN 0.417 nan 8.240 nan 0.000 0.457 343 F N 3.252 123.176 119.950 -0.044 0.000 2.532 343 F HA 0.752 5.279 4.527 0.000 0.000 0.321 343 F C -0.233 175.508 175.800 -0.099 0.000 1.089 343 F CA -0.843 57.111 58.000 -0.077 0.000 0.926 343 F CB 1.916 40.859 39.000 -0.094 0.000 1.168 343 F HN 0.760 nan 8.300 nan 0.000 0.459 344 A N 6.101 128.610 122.820 -0.519 0.000 2.365 344 A HA 0.885 5.205 4.320 0.000 0.000 0.318 344 A C -1.096 176.221 177.584 -0.444 0.000 1.091 344 A CA -0.587 51.240 52.037 -0.349 0.000 0.763 344 A CB 0.997 19.832 19.000 -0.275 0.000 1.248 344 A HN 0.776 nan 8.150 nan 0.000 0.442 345 I N -1.065 119.358 120.570 -0.245 0.000 3.174 345 I HA 0.931 5.101 4.170 0.000 0.000 0.313 345 I C 0.130 176.198 176.117 -0.081 0.000 1.155 345 I CA -1.201 59.973 61.300 -0.210 0.000 0.977 345 I CB 2.144 40.022 38.000 -0.203 0.000 1.248 345 I HN 0.686 nan 8.210 nan 0.000 0.453 346 G N 2.040 110.831 108.800 -0.014 0.000 2.441 346 G HA2 0.634 4.594 3.960 0.000 0.000 0.334 346 G HA3 0.634 4.594 3.960 0.000 0.000 0.334 346 G C -1.412 173.507 174.900 0.033 0.000 1.161 346 G CA -0.780 44.322 45.100 0.004 0.000 0.935 346 G HN 0.599 nan 8.290 nan 0.000 0.488 347 L N 2.335 123.567 121.223 0.015 0.000 2.318 347 L HA 0.377 4.717 4.340 0.000 0.000 0.277 347 L C -2.316 174.555 176.870 0.000 0.000 1.008 347 L CA -1.949 52.901 54.840 0.017 0.000 0.846 347 L CB 2.476 44.540 42.059 0.008 0.000 1.220 347 L HN 0.272 nan 8.230 nan 0.000 0.423 348 P HA 0.287 nan 4.420 nan 0.000 0.281 348 P C -2.309 174.955 177.300 -0.061 0.000 1.286 348 P CA -1.504 61.570 63.100 -0.043 0.000 0.772 348 P CB 0.863 32.526 31.700 -0.063 0.000 0.862 349 P HA -0.162 nan 4.420 nan 0.000 0.216 349 P C 0.777 178.012 177.300 -0.107 0.000 1.153 349 P CA 1.389 64.456 63.100 -0.055 0.000 0.848 349 P CB -0.097 31.594 31.700 -0.015 0.000 0.787 350 E N -0.933 119.156 120.200 -0.184 0.000 2.533 350 E HA -0.091 4.259 4.350 0.000 0.000 0.201 350 E C 1.297 177.672 176.600 -0.375 0.000 1.097 350 E CA 0.678 56.882 56.400 -0.327 0.000 0.887 350 E CB -0.658 28.678 29.700 -0.608 0.000 0.855 350 E HN 0.133 nan 8.360 nan 0.000 0.540 351 R N -0.728 119.630 120.500 -0.238 0.000 2.566 351 R HA 0.304 4.644 4.340 0.000 0.000 0.388 351 R C -1.032 175.193 176.300 -0.125 0.000 0.989 351 R CA -0.113 55.874 56.100 -0.188 0.000 1.164 351 R CB 0.225 30.427 30.300 -0.163 0.000 1.459 351 R HN 0.119 nan 8.270 nan 0.000 0.553 352 C N 0.793 120.009 119.300 -0.141 0.000 2.350 352 C HA 0.469 4.929 4.460 0.000 0.000 0.348 352 C C 0.044 174.919 174.990 -0.192 0.000 1.260 352 C CA -0.659 58.303 59.018 -0.094 0.000 1.966 352 C CB 0.276 27.985 27.740 -0.052 0.000 2.380 352 C HN 0.477 nan 8.230 nan 0.000 0.535 353 H N 0.880 119.867 119.070 -0.137 0.000 2.496 353 H HA 0.699 5.255 4.556 0.000 0.000 0.342 353 H C -0.553 174.539 175.328 -0.393 0.000 1.170 353 H CA -0.465 55.403 56.048 -0.301 0.000 1.274 353 H CB 0.866 30.399 29.762 -0.381 0.000 1.538 353 H HN 0.454 nan 8.280 nan 0.000 0.542 354 L N 2.910 123.863 121.223 -0.450 0.000 2.457 354 L HA 0.376 4.716 4.340 0.000 0.000 0.266 354 L C -1.878 174.761 176.870 -0.385 0.000 0.979 354 L CA -0.282 54.374 54.840 -0.307 0.000 0.857 354 L CB 0.163 42.153 42.059 -0.115 0.000 1.213 354 L HN 0.433 nan 8.230 nan 0.000 0.418 355 F N 3.111 123.147 119.950 0.143 0.000 2.443 355 F HA 0.662 5.189 4.527 0.000 0.000 0.335 355 F C 0.858 176.707 175.800 0.082 0.000 1.104 355 F CA -0.797 57.273 58.000 0.117 0.000 1.013 355 F CB 1.084 40.159 39.000 0.125 0.000 1.136 355 F HN 0.315 nan 8.300 nan 0.000 0.470 356 R N 1.440 122.082 120.500 0.237 0.000 2.652 356 R HA 0.148 4.488 4.340 0.000 0.000 0.272 356 R C 1.196 177.574 176.300 0.129 0.000 1.162 356 R CA -0.572 55.615 56.100 0.144 0.000 1.199 356 R CB 0.447 30.810 30.300 0.105 0.000 1.166 356 R HN 0.728 nan 8.270 nan 0.000 0.597 357 E N 0.691 120.941 120.200 0.083 0.000 2.110 357 E HA -0.242 4.108 4.350 0.000 0.000 0.193 357 E C 1.136 177.766 176.600 0.049 0.000 0.988 357 E CA 1.020 57.454 56.400 0.057 0.000 0.804 357 E CB -0.130 29.595 29.700 0.040 0.000 0.745 357 E HN 0.536 nan 8.360 nan 0.000 0.458 358 D N 0.092 120.527 120.400 0.058 0.000 2.239 358 D HA -0.159 4.481 4.640 0.000 0.000 0.202 358 D C 1.515 177.851 176.300 0.059 0.000 0.993 358 D CA 1.817 55.849 54.000 0.053 0.000 0.874 358 D CB -0.243 40.596 40.800 0.064 0.000 0.922 358 D HN 0.406 nan 8.370 nan 0.000 0.464 359 G N -0.831 108.022 108.800 0.088 0.000 2.176 359 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 359 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 359 G C 0.544 175.549 174.900 0.176 0.000 0.979 359 G CA 0.898 46.047 45.100 0.081 0.000 0.641 359 G HN 0.669 nan 8.290 nan 0.000 0.530 360 T N -0.758 113.910 114.554 0.190 0.000 2.910 360 T HA 0.755 5.105 4.350 0.000 0.000 0.293 360 T C 0.576 175.455 174.700 0.297 0.000 1.015 360 T CA 0.546 62.777 62.100 0.218 0.000 1.094 360 T CB 2.006 70.956 68.868 0.137 0.000 0.968 360 T HN 1.721 nan 8.240 nan 0.000 0.521 361 A N 1.530 124.535 122.820 0.308 0.000 2.371 361 A HA 0.484 4.804 4.320 0.000 0.000 0.257 361 A C 0.461 178.096 177.584 0.086 0.000 1.089 361 A CA -0.874 51.278 52.037 0.192 0.000 0.794 361 A CB -0.119 19.020 19.000 0.231 0.000 1.029 361 A HN 1.041 nan 8.150 nan 0.000 0.488 362 C N 2.917 122.217 119.300 0.000 0.000 2.168 362 C HA 0.393 4.853 4.460 0.000 0.000 0.333 362 C C 0.967 175.972 174.990 0.025 0.000 1.106 362 C CA -0.596 58.432 59.018 0.016 0.000 1.574 362 C CB -1.438 26.299 27.740 -0.005 0.000 2.055 362 C HN 0.953 nan 8.230 nan 0.000 0.473 363 R N 3.274 123.806 120.500 0.054 0.000 3.752 363 R HA -0.138 4.202 4.340 0.000 0.000 0.227 363 R C 0.406 176.748 176.300 0.069 0.000 0.592 363 R CA 0.839 56.980 56.100 0.068 0.000 0.981 363 R CB -0.294 30.027 30.300 0.035 0.000 0.973 363 R HN 0.668 nan 8.270 nan 0.000 0.330 364 R N 4.074 124.650 120.500 0.128 0.000 2.698 364 R HA -0.021 4.319 4.340 0.000 0.000 0.266 364 R C 0.597 176.976 176.300 0.131 0.000 1.026 364 R CA 0.255 56.429 56.100 0.122 0.000 1.102 364 R CB 0.377 30.777 30.300 0.167 0.000 0.978 364 R HN 0.643 nan 8.270 nan 0.000 0.436 365 L N 1.592 122.877 121.223 0.103 0.000 2.906 365 L HA 0.135 4.475 4.340 0.000 0.000 0.255 365 L C 0.213 177.142 176.870 0.099 0.000 1.166 365 L CA -0.296 54.587 54.840 0.071 0.000 0.977 365 L CB 0.050 42.135 42.059 0.045 0.000 1.313 365 L HN 0.580 nan 8.230 nan 0.000 0.549 366 H N 2.557 121.656 119.070 0.048 0.000 2.864 366 H HA 0.160 4.716 4.556 -0.000 0.000 0.281 366 H C 0.015 175.382 175.328 0.066 0.000 1.093 366 H CA -0.428 55.632 56.048 0.019 0.000 1.453 366 H CB 0.580 30.321 29.762 -0.035 0.000 1.462 366 H HN -0.177 nan 8.280 nan 0.000 0.480 367 K N 5.332 125.503 120.400 -0.381 0.000 2.351 367 K HA 0.019 4.339 4.320 0.000 0.000 0.287 367 K C -0.102 176.203 176.600 -0.492 0.000 1.068 367 K CA 0.094 56.208 56.287 -0.289 0.000 0.998 367 K CB 0.146 32.532 32.500 -0.190 0.000 0.968 367 K HN 0.708 nan 8.250 nan 0.000 0.464 368 E N 4.168 124.228 120.200 -0.232 0.000 2.283 368 E HA 0.226 4.576 4.350 0.000 0.000 0.278 368 E C -1.838 174.695 176.600 -0.111 0.000 1.027 368 E CA -1.816 54.420 56.400 -0.273 0.000 0.843 368 E CB 0.767 30.168 29.700 -0.499 0.000 1.062 368 E HN 0.373 nan 8.360 nan 0.000 0.401 369 P HA 0.171 nan 4.420 nan 0.000 0.269 369 P C 0.363 177.711 177.300 0.080 0.000 1.215 369 P CA 0.084 63.183 63.100 -0.001 0.000 0.780 369 P CB 0.569 32.269 31.700 0.001 0.000 0.898 370 G N 0.000 108.848 108.800 0.080 0.000 5.446 370 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 370 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 370 G CA 0.000 45.165 45.100 0.108 0.000 0.502 370 G HN 0.000 nan 8.290 nan 0.000 0.925