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 1ra5_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALQTIINARL PGEEGLWQIH LQDGKISAID AQSGVMPITE NSLDAEQGLV DATA SEQUENCE IPPFVEPHIH LDTTQTAGQP NWNQSGTLFE GIERWAERKA LLTHDDVKQR DATA SEQUENCE AWQTLKWQIA NGIQHVRTHV DVSDATLTAL KAMLEVKQEV APWIDLQIVA DATA SEQUENCE FPQEGILSYP NGEALLEEAL RLGADVVGAI PHFEFTREYG VESLHKTFAL DATA SEQUENCE AQKYDRLIDV HCDEIDDEQS RFVETVAALA HHEGMGARVT ASHTTAMHSY DATA SEQUENCE NGAYTSRLFR LLKMSGINFV ANPLVNIHLQ GRFDTYPKRR GITRVKEMLE DATA SEQUENCE SGINVCFGHD AVFDPWYPLG TANMLQVLHM GLHVCQLMGY GQINDGLNLI DATA SEQUENCE THHSARTLNL QDYGIAAGNS ANLIILPAEN GFDALRRQVP VRYSVRGGKV DATA SEQUENCE IASTQPAQTT VYLEQPEAID YKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.580 177.584 -0.007 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 19.000 19.000 0.000 0.000 0.831 5 L N 0.805 122.019 121.223 -0.015 0.000 2.540 5 L HA 0.018 4.359 4.340 0.000 0.000 0.276 5 L C 1.487 178.352 176.870 -0.008 0.000 1.212 5 L CA 0.534 55.360 54.840 -0.023 0.000 0.893 5 L CB 0.605 42.639 42.059 -0.042 0.000 1.138 5 L HN 0.766 nan 8.230 nan 0.000 0.491 6 Q N 0.967 120.767 119.800 0.000 0.000 2.353 6 Q HA 0.180 4.520 4.340 0.000 0.000 0.240 6 Q C -0.445 175.581 176.000 0.044 0.000 0.868 6 Q CA 0.341 56.159 55.803 0.026 0.000 0.944 6 Q CB 1.255 30.013 28.738 0.033 0.000 1.104 6 Q HN 0.766 nan 8.270 nan 0.000 0.531 7 T N 0.170 114.729 114.554 0.009 0.000 2.889 7 T HA 0.486 4.836 4.350 0.000 0.000 0.315 7 T C -1.295 173.370 174.700 -0.059 0.000 1.291 7 T CA -0.617 61.471 62.100 -0.021 0.000 1.028 7 T CB 1.746 70.613 68.868 -0.001 0.000 1.235 7 T HN -0.113 nan 8.240 nan 0.000 0.491 8 I N 2.911 123.430 120.570 -0.085 0.000 2.362 8 I HA 0.558 4.728 4.170 0.000 0.000 0.289 8 I C 0.022 176.098 176.117 -0.068 0.000 0.994 8 I CA -0.702 60.554 61.300 -0.073 0.000 1.158 8 I CB 1.130 39.093 38.000 -0.062 0.000 1.315 8 I HN 0.636 nan 8.210 nan 0.000 0.451 9 I N 2.325 122.868 120.570 -0.045 0.000 2.910 9 I HA 0.634 4.804 4.170 0.000 0.000 0.310 9 I C -0.109 176.010 176.117 0.003 0.000 1.043 9 I CA -0.896 60.387 61.300 -0.028 0.000 1.053 9 I CB 1.634 39.619 38.000 -0.025 0.000 1.242 9 I HN 0.532 nan 8.210 nan 0.000 0.452 10 N N 1.401 120.108 118.700 0.012 0.000 2.725 10 N HA -0.179 4.561 4.740 0.000 0.000 0.251 10 N C -0.416 175.132 175.510 0.062 0.000 1.031 10 N CA 1.052 54.120 53.050 0.030 0.000 0.720 10 N CB -1.214 37.288 38.487 0.024 0.000 0.930 10 N HN 0.905 nan 8.380 nan 0.000 0.543 11 A N 0.465 123.342 122.820 0.095 0.000 2.301 11 A HA 0.633 4.953 4.320 0.000 0.000 0.312 11 A C 0.630 178.335 177.584 0.200 0.000 1.182 11 A CA -0.511 51.597 52.037 0.119 0.000 0.826 11 A CB 1.110 20.168 19.000 0.095 0.000 1.134 11 A HN 0.269 nan 8.150 nan 0.000 0.501 12 R N 0.975 121.565 120.500 0.151 0.000 2.486 12 R HA 0.681 5.021 4.340 0.000 0.000 0.286 12 R C -1.175 175.180 176.300 0.091 0.000 0.999 12 R CA -0.432 55.774 56.100 0.176 0.000 0.993 12 R CB 1.228 31.606 30.300 0.130 0.000 1.084 12 R HN 0.670 nan 8.270 nan 0.000 0.487 13 L N 2.884 124.130 121.223 0.038 0.000 2.386 13 L HA 0.463 4.803 4.340 0.000 0.000 0.271 13 L C -2.320 174.523 176.870 -0.046 0.000 0.993 13 L CA -2.550 52.236 54.840 -0.091 0.000 0.819 13 L CB 2.242 44.095 42.059 -0.345 0.000 1.294 13 L HN 0.304 nan 8.230 nan 0.000 0.414 14 P HA 0.072 nan 4.420 nan 0.000 0.265 14 P C 0.779 178.066 177.300 -0.022 0.000 1.193 14 P CA 0.660 63.762 63.100 0.002 0.000 0.765 14 P CB 0.715 32.427 31.700 0.020 0.000 0.823 15 G N 0.869 109.675 108.800 0.011 0.000 2.189 15 G HA2 -0.217 3.743 3.960 0.000 0.000 0.267 15 G HA3 -0.217 3.743 3.960 0.000 0.000 0.267 15 G C 0.102 175.010 174.900 0.013 0.000 0.975 15 G CA 0.006 45.111 45.100 0.008 0.000 0.644 15 G HN 0.535 nan 8.290 nan 0.000 0.537 16 E N 0.429 120.642 120.200 0.021 0.000 2.221 16 E HA 0.513 4.863 4.350 0.000 0.000 0.268 16 E C -0.046 176.679 176.600 0.210 0.000 0.933 16 E CA -0.688 55.764 56.400 0.086 0.000 0.809 16 E CB 1.324 30.982 29.700 -0.071 0.000 1.190 16 E HN 0.357 nan 8.360 nan 0.000 0.406 17 E N 0.256 120.624 120.200 0.280 0.000 2.283 17 E HA 0.492 4.842 4.350 0.000 0.000 0.267 17 E C 0.671 177.445 176.600 0.289 0.000 1.045 17 E CA -0.243 56.292 56.400 0.224 0.000 0.884 17 E CB 1.197 30.984 29.700 0.145 0.000 1.106 17 E HN 0.710 nan 8.360 nan 0.000 0.408 18 G N 0.833 109.723 108.800 0.150 0.000 2.645 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 18 G C -0.562 174.384 174.900 0.077 0.000 1.322 18 G CA -0.273 44.852 45.100 0.041 0.000 0.898 18 G HN 0.381 nan 8.290 nan 0.000 0.573 19 L N -1.275 119.865 121.223 -0.138 0.000 2.330 19 L HA 0.836 5.176 4.340 0.000 0.000 0.271 19 L C -0.452 176.176 176.870 -0.403 0.000 1.013 19 L CA -0.806 53.994 54.840 -0.067 0.000 0.816 19 L CB 1.899 43.929 42.059 -0.048 0.000 1.287 19 L HN 0.666 nan 8.230 nan 0.000 0.435 20 W N 0.324 121.613 121.300 -0.018 0.000 3.033 20 W HA 0.537 5.197 4.660 0.000 0.000 0.336 20 W C -0.591 175.887 176.519 -0.068 0.000 1.173 20 W CA -0.410 56.915 57.345 -0.034 0.000 1.185 20 W CB 1.568 31.011 29.460 -0.029 0.000 1.425 20 W HN 0.287 nan 8.180 nan 0.000 0.536 21 Q N 1.689 121.551 119.800 0.104 0.000 2.316 21 Q HA 0.644 4.984 4.340 0.000 0.000 0.264 21 Q C -1.417 174.476 176.000 -0.179 0.000 0.987 21 Q CA -0.734 55.014 55.803 -0.092 0.000 0.852 21 Q CB 1.270 29.896 28.738 -0.187 0.000 1.287 21 Q HN 0.458 nan 8.270 nan 0.000 0.448 22 I N 4.334 124.776 120.570 -0.213 0.000 2.382 22 I HA 0.228 4.398 4.170 0.000 0.000 0.285 22 I C -0.533 175.446 176.117 -0.231 0.000 1.007 22 I CA -0.439 60.761 61.300 -0.167 0.000 1.142 22 I CB 1.049 39.008 38.000 -0.068 0.000 1.289 22 I HN 0.535 nan 8.210 nan 0.000 0.453 23 H N 6.767 125.852 119.070 0.026 0.000 2.580 23 H HA 0.505 5.061 4.556 0.000 0.000 0.322 23 H C -0.443 174.887 175.328 0.003 0.000 1.082 23 H CA -0.256 55.800 56.048 0.013 0.000 1.383 23 H CB 1.235 31.007 29.762 0.016 0.000 1.450 23 H HN 0.384 nan 8.280 nan 0.000 0.505 24 L N 2.810 124.096 121.223 0.104 0.000 2.329 24 L HA 0.377 4.717 4.340 0.000 0.000 0.279 24 L C -0.091 176.806 176.870 0.045 0.000 1.014 24 L CA -0.795 54.075 54.840 0.050 0.000 0.814 24 L CB 1.761 43.830 42.059 0.016 0.000 1.257 24 L HN 0.440 nan 8.230 nan 0.000 0.424 25 Q N 2.125 121.943 119.800 0.029 0.000 2.268 25 Q HA 0.243 4.583 4.340 0.000 0.000 0.266 25 Q C -1.210 174.795 176.000 0.008 0.000 1.006 25 Q CA -0.350 55.464 55.803 0.017 0.000 0.824 25 Q CB 1.491 30.239 28.738 0.017 0.000 1.306 25 Q HN 0.571 nan 8.270 nan 0.000 0.424 26 D N 3.814 124.216 120.400 0.003 0.000 2.689 26 D HA -0.207 4.433 4.640 0.000 0.000 0.237 26 D C 0.591 176.888 176.300 -0.005 0.000 1.148 26 D CA 1.829 55.827 54.000 -0.002 0.000 0.656 26 D CB -1.208 39.591 40.800 -0.002 0.000 1.050 26 D HN 1.230 nan 8.370 nan 0.000 0.426 27 G N -0.641 108.155 108.800 -0.006 0.000 2.168 27 G HA2 -0.372 3.588 3.960 0.000 0.000 0.263 27 G HA3 -0.372 3.588 3.960 0.000 0.000 0.263 27 G C 0.356 175.251 174.900 -0.009 0.000 0.977 27 G CA 1.145 46.239 45.100 -0.011 0.000 0.659 27 G HN 0.550 nan 8.290 nan 0.000 0.533 28 K N -0.877 119.521 120.400 -0.003 0.000 2.395 28 K HA 0.713 5.033 4.320 0.000 0.000 0.245 28 K C -0.141 176.462 176.600 0.005 0.000 1.017 28 K CA -1.197 55.090 56.287 -0.001 0.000 0.852 28 K CB 1.768 34.269 32.500 0.002 0.000 1.311 28 K HN 0.078 nan 8.250 nan 0.000 0.452 29 I N 2.161 122.734 120.570 0.004 0.000 2.312 29 I HA -0.033 4.137 4.170 0.000 0.000 0.291 29 I C 1.270 177.406 176.117 0.031 0.000 1.031 29 I CA 0.095 61.403 61.300 0.014 0.000 1.293 29 I CB 1.199 39.197 38.000 -0.003 0.000 1.403 29 I HN 0.752 nan 8.210 nan 0.000 0.484 30 S N 4.774 120.508 115.700 0.057 0.000 2.421 30 S HA 0.368 4.838 4.470 0.000 0.000 0.224 30 S C 0.690 175.335 174.600 0.075 0.000 1.035 30 S CA 0.206 58.440 58.200 0.056 0.000 0.953 30 S CB 0.347 63.578 63.200 0.052 0.000 0.810 30 S HN 0.713 nan 8.310 nan 0.000 0.497 31 A N -0.001 122.899 122.820 0.133 0.000 2.608 31 A HA 0.705 5.025 4.320 0.000 0.000 0.292 31 A C -2.038 175.667 177.584 0.201 0.000 1.066 31 A CA -0.805 51.330 52.037 0.164 0.000 0.676 31 A CB 0.737 19.842 19.000 0.175 0.000 1.277 31 A HN 0.213 nan 8.150 nan 0.000 0.413 32 I N 1.796 122.469 120.570 0.172 0.000 2.447 32 I HA 0.467 4.637 4.170 0.000 0.000 0.287 32 I C -1.203 175.075 176.117 0.268 0.000 1.023 32 I CA -0.077 61.322 61.300 0.166 0.000 1.083 32 I CB 2.143 40.198 38.000 0.092 0.000 1.245 32 I HN 0.488 nan 8.210 nan 0.000 0.434 33 D N 4.993 125.559 120.400 0.276 0.000 2.646 33 D HA 0.605 5.245 4.640 0.000 0.000 0.245 33 D C -0.402 175.969 176.300 0.119 0.000 1.099 33 D CA -0.486 53.657 54.000 0.238 0.000 0.849 33 D CB 2.615 43.535 40.800 0.200 0.000 1.448 33 D HN 0.534 nan 8.370 nan 0.000 0.489 34 A N 2.010 124.718 122.820 -0.187 0.000 2.407 34 A HA 0.316 4.636 4.320 0.000 0.000 0.248 34 A C 0.109 177.423 177.584 -0.450 0.000 1.082 34 A CA -0.143 51.372 52.037 -0.869 0.000 0.785 34 A CB 0.454 18.747 19.000 -1.178 0.000 1.020 34 A HN 0.486 nan 8.150 nan 0.000 0.489 35 Q N 0.186 119.698 119.800 -0.481 0.000 2.257 35 Q HA 0.452 4.792 4.340 0.000 0.000 0.262 35 Q C 0.543 176.395 176.000 -0.248 0.000 0.997 35 Q CA -0.060 55.590 55.803 -0.256 0.000 0.873 35 Q CB 1.672 30.303 28.738 -0.178 0.000 1.312 35 Q HN 0.849 nan 8.270 nan 0.000 0.450 36 S N -0.844 114.764 115.700 -0.153 0.000 2.540 36 S HA 0.424 4.894 4.470 0.000 0.000 0.218 36 S C 0.480 175.027 174.600 -0.088 0.000 0.977 36 S CA 0.100 58.227 58.200 -0.122 0.000 0.918 36 S CB 0.549 63.695 63.200 -0.090 0.000 0.806 36 S HN 0.723 nan 8.310 nan 0.000 0.496 37 G N 0.287 109.038 108.800 -0.082 0.000 2.554 37 G HA2 0.476 4.436 3.960 0.000 0.000 0.306 37 G HA3 0.476 4.436 3.960 0.000 0.000 0.306 37 G C -1.622 173.251 174.900 -0.046 0.000 1.320 37 G CA -0.587 44.481 45.100 -0.054 0.000 0.800 37 G HN 0.182 nan 8.290 nan 0.000 0.481 38 V N 2.121 122.019 119.914 -0.027 0.000 2.508 38 V HA 0.336 4.456 4.120 0.000 0.000 0.281 38 V C 0.485 176.570 176.094 -0.015 0.000 1.041 38 V CA -0.235 62.056 62.300 -0.016 0.000 1.016 38 V CB 1.149 32.969 31.823 -0.005 0.000 0.984 38 V HN 0.566 nan 8.190 nan 0.000 0.478 39 M N 7.458 127.050 119.600 -0.013 0.000 2.274 39 M HA 0.396 4.876 4.480 0.000 0.000 0.344 39 M C -2.156 174.143 176.300 -0.002 0.000 1.161 39 M CA -2.141 53.154 55.300 -0.009 0.000 1.126 39 M CB 1.160 33.754 32.600 -0.010 0.000 1.522 39 M HN 0.385 nan 8.290 nan 0.000 0.461 40 P HA 0.221 nan 4.420 nan 0.000 0.278 40 P C -0.388 176.914 177.300 0.003 0.000 1.238 40 P CA -0.527 62.575 63.100 0.003 0.000 0.794 40 P CB 1.241 32.942 31.700 0.003 0.000 0.955 41 I N 1.182 121.755 120.570 0.005 0.000 2.823 41 I HA 0.303 4.473 4.170 0.000 0.000 0.290 41 I C 0.023 176.142 176.117 0.003 0.000 1.091 41 I CA 0.827 62.129 61.300 0.003 0.000 1.365 41 I CB 1.221 39.225 38.000 0.008 0.000 1.427 41 I HN 0.499 nan 8.210 nan 0.000 0.583 42 T N 4.747 119.301 114.554 0.000 0.000 2.733 42 T HA 0.148 4.498 4.350 0.000 0.000 0.312 42 T C -1.040 173.659 174.700 -0.002 0.000 1.590 42 T CA -0.614 61.487 62.100 0.002 0.000 1.005 42 T CB 0.969 69.840 68.868 0.005 0.000 1.528 42 T HN 0.734 nan 8.240 nan 0.000 0.496 43 E N 1.363 121.563 120.200 0.000 0.000 2.413 43 E HA 0.166 4.516 4.350 0.000 0.000 0.263 43 E C 0.243 176.841 176.600 -0.004 0.000 1.015 43 E CA 0.291 56.690 56.400 -0.002 0.000 0.916 43 E CB 0.200 29.901 29.700 0.001 0.000 0.947 43 E HN 0.652 nan 8.360 nan 0.000 0.440 44 N N 1.050 119.744 118.700 -0.011 0.000 2.984 44 N HA -0.156 4.584 4.740 0.000 0.000 0.227 44 N C -1.184 174.314 175.510 -0.020 0.000 0.903 44 N CA 0.984 54.026 53.050 -0.013 0.000 0.995 44 N CB -1.063 37.423 38.487 -0.002 0.000 1.065 44 N HN 0.195 nan 8.380 nan 0.000 0.585 45 S N 0.548 116.232 115.700 -0.027 0.000 2.449 45 S HA 0.575 5.045 4.470 0.000 0.000 0.310 45 S C -0.364 174.195 174.600 -0.069 0.000 1.096 45 S CA -0.603 57.575 58.200 -0.037 0.000 1.095 45 S CB 2.126 65.314 63.200 -0.020 0.000 1.007 45 S HN 0.250 nan 8.310 nan 0.000 0.474 46 L N 3.955 125.116 121.223 -0.102 0.000 2.257 46 L HA 0.475 4.815 4.340 0.000 0.000 0.290 46 L C -0.546 176.254 176.870 -0.116 0.000 1.044 46 L CA -0.318 54.415 54.840 -0.178 0.000 0.810 46 L CB 0.936 42.835 42.059 -0.266 0.000 1.193 46 L HN 0.458 nan 8.230 nan 0.000 0.425 47 D N 3.891 124.244 120.400 -0.078 0.000 2.339 47 D HA 0.293 4.933 4.640 0.000 0.000 0.241 47 D C 0.791 177.111 176.300 0.034 0.000 1.183 47 D CA 0.273 54.267 54.000 -0.011 0.000 0.859 47 D CB 1.823 42.633 40.800 0.016 0.000 1.067 47 D HN 0.697 nan 8.370 nan 0.000 0.484 48 A N 3.910 126.751 122.820 0.036 0.000 2.168 48 A HA -0.050 4.270 4.320 0.000 0.000 0.215 48 A C 0.856 178.491 177.584 0.085 0.000 1.152 48 A CA 0.465 52.547 52.037 0.076 0.000 0.716 48 A CB -0.460 18.574 19.000 0.057 0.000 0.794 48 A HN 0.805 nan 8.150 nan 0.000 0.465 49 E N -1.124 119.116 120.200 0.067 0.000 2.360 49 E HA -0.312 4.038 4.350 0.000 0.000 0.238 49 E C -0.201 176.435 176.600 0.060 0.000 1.186 49 E CA 0.552 56.989 56.400 0.062 0.000 0.719 49 E CB -1.997 27.746 29.700 0.072 0.000 1.236 49 E HN 0.794 nan 8.360 nan 0.000 0.386 50 Q N -3.613 116.223 119.800 0.060 0.000 2.489 50 Q HA -0.212 4.128 4.340 0.000 0.000 0.259 50 Q C 0.567 176.611 176.000 0.074 0.000 0.934 50 Q CA 0.865 56.707 55.803 0.065 0.000 1.131 50 Q CB -1.617 27.154 28.738 0.055 0.000 1.472 50 Q HN 0.570 nan 8.270 nan 0.000 0.560 51 G N 0.077 108.922 108.800 0.075 0.000 2.557 51 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 51 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 51 G C -0.667 174.277 174.900 0.073 0.000 1.237 51 G CA -0.701 44.444 45.100 0.075 0.000 0.978 51 G HN 0.057 nan 8.290 nan 0.000 0.498 52 L N 0.204 121.466 121.223 0.064 0.000 2.276 52 L HA 0.539 4.879 4.340 0.000 0.000 0.286 52 L C -0.209 176.671 176.870 0.018 0.000 1.061 52 L CA -0.268 54.601 54.840 0.049 0.000 0.807 52 L CB 1.658 43.748 42.059 0.053 0.000 1.177 52 L HN 0.160 nan 8.230 nan 0.000 0.429 53 V N 6.654 126.569 119.914 0.003 0.000 2.398 53 V HA 0.560 4.680 4.120 0.000 0.000 0.286 53 V C -0.003 176.050 176.094 -0.068 0.000 1.026 53 V CA -0.548 61.733 62.300 -0.032 0.000 0.868 53 V CB 1.380 33.189 31.823 -0.022 0.000 0.982 53 V HN 0.660 nan 8.190 nan 0.000 0.443 54 I N 3.421 123.921 120.570 -0.117 0.000 3.095 54 I HA 0.741 4.911 4.170 0.000 0.000 0.310 54 I C -2.941 173.037 176.117 -0.232 0.000 1.196 54 I CA -2.724 58.486 61.300 -0.151 0.000 0.985 54 I CB 2.132 40.037 38.000 -0.158 0.000 1.250 54 I HN 0.325 nan 8.210 nan 0.000 0.446 55 P HA 0.310 nan 4.420 nan 0.000 0.273 55 P C -2.779 174.325 177.300 -0.328 0.000 1.250 55 P CA -1.207 61.604 63.100 -0.482 0.000 0.793 55 P CB -0.778 30.291 31.700 -1.052 0.000 1.011 56 P HA 0.086 nan 4.420 nan 0.000 0.268 56 P C -0.123 177.260 177.300 0.137 0.000 1.208 56 P CA 0.371 63.453 63.100 -0.030 0.000 0.777 56 P CB 0.064 31.828 31.700 0.107 0.000 0.875 57 F N 0.217 120.249 119.950 0.137 0.000 2.490 57 F HA 0.180 4.707 4.527 0.000 0.000 0.336 57 F C 0.809 176.704 175.800 0.158 0.000 1.178 57 F CA -0.045 58.031 58.000 0.127 0.000 1.301 57 F CB 0.441 39.497 39.000 0.093 0.000 1.175 57 F HN -0.023 nan 8.300 nan 0.000 0.593 58 V N 1.342 121.461 119.914 0.340 0.000 2.735 58 V HA 0.281 4.401 4.120 0.000 0.000 0.310 58 V C -0.837 175.337 176.094 0.133 0.000 1.061 58 V CA -0.794 61.627 62.300 0.202 0.000 0.913 58 V CB 1.914 33.777 31.823 0.067 0.000 1.005 58 V HN 0.589 nan 8.190 nan 0.000 0.428 59 E N 6.748 127.008 120.200 0.101 0.000 2.121 59 E HA 0.415 4.765 4.350 0.000 0.000 0.255 59 E C -2.006 174.616 176.600 0.036 0.000 0.906 59 E CA -2.286 54.156 56.400 0.070 0.000 0.745 59 E CB 1.683 31.417 29.700 0.057 0.000 1.155 59 E HN 0.339 nan 8.360 nan 0.000 0.424 60 P HA -0.022 nan 4.420 nan 0.000 0.236 60 P C -0.653 176.665 177.300 0.031 0.000 1.177 60 P CA 0.520 63.621 63.100 0.003 0.000 0.773 60 P CB 0.083 31.786 31.700 0.005 0.000 0.878 61 H N -1.087 117.945 119.070 -0.064 0.000 3.287 61 H HA 0.469 5.025 4.556 0.000 0.000 0.330 61 H C -1.517 173.770 175.328 -0.069 0.000 1.064 61 H CA -0.588 55.415 56.048 -0.075 0.000 1.544 61 H CB 0.683 30.342 29.762 -0.171 0.000 1.918 61 H HN -0.173 nan 8.280 nan 0.000 0.477 62 I N 3.912 124.497 120.570 0.025 0.000 3.006 62 I HA 0.274 4.444 4.170 0.000 0.000 0.306 62 I C -1.187 174.838 176.117 -0.153 0.000 1.250 62 I CA -0.507 60.820 61.300 0.045 0.000 0.996 62 I CB 2.400 40.406 38.000 0.010 0.000 1.261 62 I HN 0.820 nan 8.210 nan 0.000 0.442 63 H N 7.792 126.850 119.070 -0.021 0.000 2.683 63 H HA 0.334 4.890 4.556 0.000 0.000 0.270 63 H C 0.578 175.856 175.328 -0.084 0.000 1.201 63 H CA -0.295 55.704 56.048 -0.081 0.000 1.277 63 H CB 1.492 31.170 29.762 -0.141 0.000 1.400 63 H HN 0.461 nan 8.280 nan 0.000 0.504 64 L N 1.174 122.374 121.223 -0.038 0.000 2.478 64 L HA -0.118 4.222 4.340 0.000 0.000 0.223 64 L C 1.881 178.728 176.870 -0.039 0.000 1.140 64 L CA 0.659 55.463 54.840 -0.060 0.000 0.842 64 L CB -0.023 41.969 42.059 -0.112 0.000 0.953 64 L HN 0.516 nan 8.230 nan 0.000 0.452 65 D N -1.444 118.942 120.400 -0.024 0.000 2.289 65 D HA -0.139 4.502 4.640 0.000 0.000 0.207 65 D C 1.741 178.038 176.300 -0.006 0.000 0.966 65 D CA 1.443 55.456 54.000 0.021 0.000 0.868 65 D CB -0.257 40.595 40.800 0.086 0.000 0.943 65 D HN 0.305 nan 8.370 nan 0.000 0.514 66 T N -3.785 110.674 114.554 -0.159 0.000 3.001 66 T HA 0.077 4.427 4.350 0.000 0.000 0.251 66 T C 1.028 175.720 174.700 -0.013 0.000 1.040 66 T CA -0.131 61.831 62.100 -0.230 0.000 0.985 66 T CB -0.392 68.178 68.868 -0.496 0.000 1.011 66 T HN 0.018 nan 8.240 nan 0.000 0.509 67 T N 2.728 117.289 114.554 0.010 0.000 2.946 67 T HA 0.082 4.432 4.350 0.000 0.000 0.311 67 T C 0.353 175.085 174.700 0.053 0.000 1.063 67 T CA 0.467 62.587 62.100 0.033 0.000 1.139 67 T CB -0.133 68.721 68.868 -0.024 0.000 0.994 67 T HN 0.503 nan 8.240 nan 0.000 0.547 68 Q N 0.873 120.758 119.800 0.140 0.000 2.465 68 Q HA -0.160 4.180 4.340 0.000 0.000 0.248 68 Q C 0.928 177.070 176.000 0.237 0.000 0.819 68 Q CA 1.601 57.562 55.803 0.262 0.000 1.219 68 Q CB -2.793 25.991 28.738 0.077 0.000 1.472 68 Q HN 1.039 nan 8.270 nan 0.000 0.630 69 T N -3.586 111.008 114.554 0.067 0.000 3.092 69 T HA 0.592 4.942 4.350 0.000 0.000 0.258 69 T C 0.735 175.248 174.700 -0.312 0.000 1.031 69 T CA 0.360 62.437 62.100 -0.039 0.000 0.925 69 T CB 0.420 69.314 68.868 0.044 0.000 1.036 69 T HN 0.506 nan 8.240 nan 0.000 0.544 70 A N 0.694 123.111 122.820 -0.672 0.000 2.567 70 A HA 0.502 4.822 4.320 0.000 0.000 0.240 70 A C 1.737 178.510 177.584 -1.351 0.000 1.053 70 A CA 0.456 51.796 52.037 -1.161 0.000 0.755 70 A CB -1.133 16.759 19.000 -1.847 0.000 0.978 70 A HN 1.589 nan 8.150 nan 0.000 0.507 71 G N 1.434 109.260 108.800 -1.623 0.000 2.176 71 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 71 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 71 G C 0.040 174.499 174.900 -0.736 0.000 0.979 71 G CA 0.537 44.532 45.100 -1.843 0.000 0.641 71 G HN 1.024 nan 8.290 nan 0.000 0.530 72 Q N 0.243 119.756 119.800 -0.478 0.000 2.368 72 Q HA 0.425 4.765 4.340 0.000 0.000 0.263 72 Q C -1.816 174.071 176.000 -0.188 0.000 1.009 72 Q CA -1.850 53.809 55.803 -0.241 0.000 0.818 72 Q CB 2.674 31.325 28.738 -0.145 0.000 1.239 72 Q HN 0.258 nan 8.270 nan 0.000 0.464 73 P HA 0.017 nan 4.420 nan 0.000 0.251 73 P C -0.544 176.687 177.300 -0.116 0.000 1.223 73 P CA 0.448 63.481 63.100 -0.113 0.000 0.796 73 P CB 0.742 32.398 31.700 -0.074 0.000 1.068 74 N N -0.691 117.914 118.700 -0.159 0.000 2.455 74 N HA 0.194 4.934 4.740 0.000 0.000 0.278 74 N C -1.139 174.252 175.510 -0.197 0.000 1.291 74 N CA -0.367 52.621 53.050 -0.102 0.000 0.780 74 N CB 0.881 39.355 38.487 -0.021 0.000 1.520 74 N HN -0.095 nan 8.380 nan 0.000 0.486 75 W N 0.466 121.730 121.300 -0.059 0.000 2.381 75 W HA 0.304 4.964 4.660 0.000 0.000 0.329 75 W C 1.020 177.493 176.519 -0.077 0.000 1.157 75 W CA -0.343 56.954 57.345 -0.080 0.000 1.240 75 W CB 0.469 29.893 29.460 -0.061 0.000 1.199 75 W HN 0.359 nan 8.180 nan 0.000 0.579 76 N N 2.545 121.343 118.700 0.163 0.000 2.421 76 N HA -0.043 4.697 4.740 0.000 0.000 0.260 76 N C 0.890 176.473 175.510 0.121 0.000 1.173 76 N CA 0.289 53.380 53.050 0.069 0.000 0.960 76 N CB 0.669 39.144 38.487 -0.020 0.000 1.273 76 N HN 0.400 nan 8.380 nan 0.000 0.497 77 Q N 1.347 121.206 119.800 0.099 0.000 2.079 77 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 77 Q C 1.610 177.633 176.000 0.038 0.000 0.974 77 Q CA 1.494 57.338 55.803 0.067 0.000 0.840 77 Q CB -0.482 28.289 28.738 0.054 0.000 0.898 77 Q HN 0.788 nan 8.270 nan 0.000 0.430 78 S N -0.786 114.932 115.700 0.031 0.000 2.489 78 S HA 0.122 4.592 4.470 0.000 0.000 0.228 78 S C 1.408 175.985 174.600 -0.038 0.000 0.995 78 S CA 0.639 58.835 58.200 -0.006 0.000 0.934 78 S CB -0.180 63.024 63.200 0.006 0.000 0.771 78 S HN 0.479 nan 8.310 nan 0.000 0.522 79 G N 1.731 110.527 108.800 -0.007 0.000 2.221 79 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 79 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 79 G C 0.103 174.877 174.900 -0.210 0.000 1.041 79 G CA 0.526 45.583 45.100 -0.073 0.000 0.807 79 G HN 1.235 nan 8.290 nan 0.000 0.502 80 T N -3.449 111.055 114.554 -0.083 0.000 2.932 80 T HA 0.658 5.008 4.350 0.000 0.000 0.289 80 T C 1.367 176.076 174.700 0.016 0.000 1.039 80 T CA -0.154 61.926 62.100 -0.034 0.000 1.024 80 T CB 1.983 70.935 68.868 0.140 0.000 1.090 80 T HN 0.908 nan 8.240 nan 0.000 0.496 81 L N 0.697 121.864 121.223 -0.093 0.000 2.046 81 L HA 0.104 4.444 4.340 0.000 0.000 0.208 81 L C 2.045 178.910 176.870 -0.010 0.000 1.077 81 L CA 1.733 56.519 54.840 -0.091 0.000 0.747 81 L CB -1.152 40.624 42.059 -0.472 0.000 0.896 81 L HN 0.808 nan 8.230 nan 0.000 0.432 82 F N 0.055 120.196 119.950 0.318 0.000 2.102 82 F HA -0.182 4.345 4.527 0.000 0.000 0.298 82 F C 2.650 178.601 175.800 0.251 0.000 1.105 82 F CA 1.641 59.841 58.000 0.334 0.000 1.239 82 F CB -0.661 38.544 39.000 0.343 0.000 0.991 82 F HN 0.214 nan 8.300 nan 0.000 0.474 83 E N 0.544 120.941 120.200 0.328 0.000 2.150 83 E HA -0.103 4.247 4.350 0.000 0.000 0.193 83 E C 2.547 179.178 176.600 0.053 0.000 0.985 83 E CA 0.875 57.383 56.400 0.181 0.000 0.814 83 E CB -0.417 29.356 29.700 0.122 0.000 0.752 83 E HN 0.377 nan 8.360 nan 0.000 0.466 84 G N 1.148 109.934 108.800 -0.024 0.000 2.440 84 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 84 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 84 G C 1.431 176.167 174.900 -0.272 0.000 1.154 84 G CA 0.954 45.786 45.100 -0.447 0.000 0.767 84 G HN 0.199 nan 8.290 nan 0.000 0.552 85 I N 0.855 121.571 120.570 0.244 0.000 2.286 85 I HA -0.053 4.117 4.170 0.000 0.000 0.248 85 I C 2.479 178.730 176.117 0.225 0.000 1.115 85 I CA 1.162 62.677 61.300 0.358 0.000 1.392 85 I CB -0.381 37.748 38.000 0.215 0.000 1.065 85 I HN 0.168 nan 8.210 nan 0.000 0.418 86 E N 0.752 121.057 120.200 0.174 0.000 2.072 86 E HA -0.169 4.181 4.350 0.000 0.000 0.191 86 E C 2.303 178.920 176.600 0.028 0.000 0.985 86 E CA 1.331 57.804 56.400 0.121 0.000 0.801 86 E CB -0.046 29.734 29.700 0.134 0.000 0.750 86 E HN 0.170 nan 8.360 nan 0.000 0.452 87 R N -0.153 120.329 120.500 -0.029 0.000 2.092 87 R HA -0.119 4.221 4.340 0.000 0.000 0.231 87 R C 2.264 178.512 176.300 -0.086 0.000 1.119 87 R CA 1.308 57.352 56.100 -0.094 0.000 0.970 87 R CB -1.152 29.046 30.300 -0.170 0.000 0.864 87 R HN 0.498 nan 8.270 nan 0.000 0.440 88 W N 1.490 122.627 121.300 -0.271 0.000 2.381 88 W HA -0.160 4.500 4.660 0.000 0.000 0.301 88 W C 1.708 178.184 176.519 -0.071 0.000 1.205 88 W CA 1.290 58.514 57.345 -0.203 0.000 1.285 88 W CB -0.071 29.302 29.460 -0.146 0.000 1.133 88 W HN 0.098 nan 8.180 nan 0.000 0.521 89 A N 1.188 123.860 122.820 -0.246 0.000 1.940 89 A HA -0.271 4.049 4.320 0.000 0.000 0.219 89 A C 1.773 179.166 177.584 -0.319 0.000 1.176 89 A CA 2.079 53.922 52.037 -0.322 0.000 0.631 89 A CB -0.937 18.020 19.000 -0.072 0.000 0.814 89 A HN 0.534 nan 8.150 nan 0.000 0.446 90 E N -1.134 118.935 120.200 -0.219 0.000 2.106 90 E HA -0.199 4.151 4.350 0.000 0.000 0.192 90 E C 2.266 178.722 176.600 -0.241 0.000 0.984 90 E CA 1.224 57.517 56.400 -0.178 0.000 0.806 90 E CB -0.121 29.510 29.700 -0.115 0.000 0.750 90 E HN 0.468 nan 8.360 nan 0.000 0.458 91 R N 1.857 122.164 120.500 -0.321 0.000 2.115 91 R HA -0.067 4.273 4.340 0.000 0.000 0.226 91 R C 1.971 177.954 176.300 -0.529 0.000 1.100 91 R CA 1.385 57.289 56.100 -0.327 0.000 0.980 91 R CB -0.110 30.082 30.300 -0.180 0.000 0.875 91 R HN -0.031 nan 8.270 nan 0.000 0.445 92 K N -0.398 119.431 120.400 -0.950 0.000 2.147 92 K HA -0.063 4.257 4.320 0.000 0.000 0.205 92 K C 1.603 177.966 176.600 -0.395 0.000 1.049 92 K CA 1.433 57.176 56.287 -0.908 0.000 0.936 92 K CB -0.201 31.641 32.500 -1.097 0.000 0.722 92 K HN 0.228 nan 8.250 nan 0.000 0.446 93 A N 0.544 123.183 122.820 -0.302 0.000 2.121 93 A HA 0.001 4.321 4.320 0.000 0.000 0.218 93 A C 1.613 179.125 177.584 -0.120 0.000 1.154 93 A CA 0.838 52.777 52.037 -0.163 0.000 0.679 93 A CB -0.232 18.692 19.000 -0.126 0.000 0.795 93 A HN 0.336 nan 8.150 nan 0.000 0.458 94 L N -0.450 120.690 121.223 -0.138 0.000 2.693 94 L HA 0.279 4.619 4.340 0.000 0.000 0.235 94 L C -0.005 176.832 176.870 -0.055 0.000 1.127 94 L CA -0.430 54.361 54.840 -0.082 0.000 0.914 94 L CB -0.143 41.869 42.059 -0.078 0.000 1.193 94 L HN 0.196 nan 8.230 nan 0.000 0.502 95 L N 1.100 122.283 121.223 -0.066 0.000 2.485 95 L HA 0.130 4.470 4.340 0.000 0.000 0.275 95 L C 0.666 177.549 176.870 0.022 0.000 1.207 95 L CA 0.501 55.336 54.840 -0.008 0.000 0.855 95 L CB 0.545 42.608 42.059 0.006 0.000 1.114 95 L HN 0.233 nan 8.230 nan 0.000 0.485 96 T N -2.821 111.762 114.554 0.048 0.000 2.903 96 T HA 0.227 4.577 4.350 0.000 0.000 0.299 96 T C 0.598 175.362 174.700 0.107 0.000 1.093 96 T CA -0.729 61.415 62.100 0.075 0.000 1.002 96 T CB 1.537 70.443 68.868 0.064 0.000 1.127 96 T HN 0.643 nan 8.240 nan 0.000 0.488 97 H N 1.184 120.274 119.070 0.034 0.000 2.265 97 H HA -0.119 4.437 4.556 0.000 0.000 0.295 97 H C 1.388 176.746 175.328 0.050 0.000 1.084 97 H CA 2.840 58.913 56.048 0.041 0.000 1.261 97 H CB -0.133 29.649 29.762 0.034 0.000 1.360 97 H HN 0.715 nan 8.280 nan 0.000 0.487 98 D N -0.591 119.897 120.400 0.146 0.000 2.144 98 D HA -0.131 4.509 4.640 0.000 0.000 0.199 98 D C 1.896 178.216 176.300 0.033 0.000 0.984 98 D CA 1.466 55.512 54.000 0.077 0.000 0.834 98 D CB -0.541 40.319 40.800 0.099 0.000 0.955 98 D HN 0.563 nan 8.370 nan 0.000 0.465 99 D N -0.085 120.339 120.400 0.041 0.000 2.117 99 D HA -0.113 4.527 4.640 0.000 0.000 0.198 99 D C 1.988 178.307 176.300 0.031 0.000 0.982 99 D CA 0.664 54.686 54.000 0.036 0.000 0.828 99 D CB 0.125 40.950 40.800 0.043 0.000 0.967 99 D HN -0.056 nan 8.370 nan 0.000 0.464 100 V N 0.481 120.406 119.914 0.018 0.000 2.343 100 V HA -0.216 3.904 4.120 0.000 0.000 0.247 100 V C 2.389 178.475 176.094 -0.014 0.000 1.051 100 V CA 1.789 64.096 62.300 0.012 0.000 1.036 100 V CB -0.442 31.383 31.823 0.002 0.000 0.654 100 V HN 0.232 nan 8.190 nan 0.000 0.451 101 K N -0.496 119.877 120.400 -0.045 0.000 2.057 101 K HA -0.216 4.104 4.320 0.000 0.000 0.207 101 K C 2.333 179.012 176.600 0.131 0.000 1.049 101 K CA 1.317 57.619 56.287 0.026 0.000 0.931 101 K CB -0.262 32.244 32.500 0.010 0.000 0.714 101 K HN 0.339 nan 8.250 nan 0.000 0.440 102 Q N 1.450 121.297 119.800 0.079 0.000 2.050 102 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 102 Q C 2.043 178.078 176.000 0.059 0.000 0.980 102 Q CA 1.583 57.432 55.803 0.076 0.000 0.840 102 Q CB 0.051 28.808 28.738 0.033 0.000 0.898 102 Q HN 0.278 nan 8.270 nan 0.000 0.424 103 R N -0.343 120.171 120.500 0.024 0.000 2.075 103 R HA -0.063 4.277 4.340 0.000 0.000 0.232 103 R C 2.355 178.620 176.300 -0.058 0.000 1.126 103 R CA 1.106 57.194 56.100 -0.020 0.000 0.963 103 R CB -0.362 29.939 30.300 0.003 0.000 0.858 103 R HN 0.259 nan 8.270 nan 0.000 0.435 104 A N 0.306 123.103 122.820 -0.039 0.000 1.877 104 A HA -0.190 4.130 4.320 0.000 0.000 0.216 104 A C 1.833 179.342 177.584 -0.125 0.000 1.186 104 A CA 1.098 53.071 52.037 -0.108 0.000 0.620 104 A CB -0.908 18.011 19.000 -0.134 0.000 0.822 104 A HN 0.483 nan 8.150 nan 0.000 0.443 105 W N -0.044 121.182 121.300 -0.123 0.000 2.374 105 W HA -0.173 4.487 4.660 0.000 0.000 0.288 105 W C 2.650 179.054 176.519 -0.192 0.000 1.218 105 W CA 1.581 58.849 57.345 -0.128 0.000 1.245 105 W CB 0.010 29.412 29.460 -0.097 0.000 1.126 105 W HN 0.563 nan 8.180 nan 0.000 0.545 106 Q N -0.505 119.295 119.800 0.001 0.000 2.050 106 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 106 Q C 1.900 177.535 176.000 -0.608 0.000 0.980 106 Q CA 2.422 58.079 55.803 -0.244 0.000 0.840 106 Q CB -0.410 28.152 28.738 -0.292 0.000 0.898 106 Q HN 0.070 nan 8.270 nan 0.000 0.424 107 T N 1.225 115.439 114.554 -0.565 0.000 2.821 107 T HA -0.054 4.296 4.350 0.000 0.000 0.267 107 T C 1.783 176.328 174.700 -0.259 0.000 1.046 107 T CA 0.973 62.720 62.100 -0.588 0.000 1.139 107 T CB -0.121 68.520 68.868 -0.379 0.000 0.871 107 T HN 0.226 nan 8.240 nan 0.000 0.454 108 L N 0.516 121.624 121.223 -0.193 0.000 2.083 108 L HA -0.104 4.236 4.340 0.000 0.000 0.209 108 L C 2.604 179.474 176.870 -0.001 0.000 1.083 108 L CA 1.368 56.125 54.840 -0.139 0.000 0.752 108 L CB -0.403 41.449 42.059 -0.346 0.000 0.899 108 L HN 0.202 nan 8.230 nan 0.000 0.433 109 K N -1.053 119.390 120.400 0.073 0.000 2.097 109 K HA -0.187 4.133 4.320 0.000 0.000 0.206 109 K C 1.970 178.723 176.600 0.254 0.000 1.049 109 K CA 1.355 57.737 56.287 0.158 0.000 0.933 109 K CB -0.202 32.399 32.500 0.169 0.000 0.717 109 K HN 0.258 nan 8.250 nan 0.000 0.442 110 W N 1.982 123.294 121.300 0.019 0.000 2.363 110 W HA -0.097 4.563 4.660 0.000 0.000 0.296 110 W C 2.015 178.543 176.519 0.015 0.000 1.212 110 W CA 0.612 57.962 57.345 0.008 0.000 1.260 110 W CB -0.903 28.555 29.460 -0.003 0.000 1.131 110 W HN 0.212 nan 8.180 nan 0.000 0.530 111 Q N -0.214 119.725 119.800 0.232 0.000 2.079 111 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 111 Q C 2.176 178.262 176.000 0.142 0.000 0.974 111 Q CA 1.649 57.542 55.803 0.150 0.000 0.840 111 Q CB -0.575 28.209 28.738 0.077 0.000 0.898 111 Q HN 0.281 nan 8.270 nan 0.000 0.430 112 I N 0.692 121.336 120.570 0.125 0.000 2.226 112 I HA -0.277 3.893 4.170 0.000 0.000 0.245 112 I C 2.402 178.591 176.117 0.121 0.000 1.100 112 I CA 0.980 62.351 61.300 0.119 0.000 1.374 112 I CB -0.415 37.635 38.000 0.083 0.000 1.057 112 I HN 0.156 nan 8.210 nan 0.000 0.413 113 A N 0.706 123.598 122.820 0.120 0.000 1.972 113 A HA -0.159 4.161 4.320 0.000 0.000 0.219 113 A C 1.661 179.307 177.584 0.103 0.000 1.169 113 A CA 1.614 53.708 52.037 0.095 0.000 0.635 113 A CB -0.498 18.552 19.000 0.084 0.000 0.810 113 A HN 0.426 nan 8.150 nan 0.000 0.446 114 N N -0.488 118.295 118.700 0.138 0.000 2.322 114 N HA 0.230 4.970 4.740 0.000 0.000 0.216 114 N C 0.958 176.636 175.510 0.280 0.000 1.144 114 N CA 0.818 53.972 53.050 0.173 0.000 0.830 114 N CB 0.223 38.797 38.487 0.146 0.000 1.034 114 N HN 0.576 nan 8.380 nan 0.000 0.484 115 G N 0.660 109.587 108.800 0.212 0.000 2.179 115 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 115 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 115 G C -0.166 174.870 174.900 0.227 0.000 1.010 115 G CA -0.060 45.154 45.100 0.191 0.000 0.736 115 G HN 0.276 nan 8.290 nan 0.000 0.513 116 I N 0.342 121.050 120.570 0.230 0.000 2.312 116 I HA 0.326 4.496 4.170 0.000 0.000 0.291 116 I C 1.168 177.353 176.117 0.113 0.000 1.031 116 I CA 0.114 61.542 61.300 0.213 0.000 1.293 116 I CB 1.613 39.722 38.000 0.182 0.000 1.403 116 I HN 0.209 nan 8.210 nan 0.000 0.484 117 Q N 4.354 124.193 119.800 0.066 0.000 2.217 117 Q HA 0.250 4.590 4.340 0.000 0.000 0.217 117 Q C -0.512 175.240 176.000 -0.413 0.000 0.844 117 Q CA 0.166 55.890 55.803 -0.130 0.000 0.957 117 Q CB 0.713 29.349 28.738 -0.171 0.000 1.127 117 Q HN 0.562 nan 8.270 nan 0.000 0.503 118 H N -0.145 118.972 119.070 0.078 0.000 2.782 118 H HA 0.441 4.997 4.556 0.000 0.000 0.347 118 H C -1.218 174.112 175.328 0.002 0.000 1.038 118 H CA -0.447 55.619 56.048 0.030 0.000 1.255 118 H CB 2.016 31.793 29.762 0.025 0.000 1.623 118 H HN -0.176 nan 8.280 nan 0.000 0.525 119 V N 3.341 123.286 119.914 0.051 0.000 2.686 119 V HA 0.342 4.462 4.120 0.000 0.000 0.306 119 V C -0.055 175.999 176.094 -0.067 0.000 1.065 119 V CA -0.886 61.408 62.300 -0.011 0.000 0.894 119 V CB 2.946 34.739 31.823 -0.049 0.000 1.004 119 V HN 0.637 nan 8.190 nan 0.000 0.424 120 R N 2.123 122.561 120.500 -0.104 0.000 2.288 120 R HA 0.607 4.947 4.340 0.000 0.000 0.326 120 R C -0.662 175.476 176.300 -0.270 0.000 0.959 120 R CA -0.114 55.866 56.100 -0.200 0.000 0.834 120 R CB 1.500 31.665 30.300 -0.226 0.000 1.157 120 R HN 0.779 nan 8.270 nan 0.000 0.470 121 T N 3.125 117.501 114.554 -0.296 0.000 2.824 121 T HA 0.308 4.658 4.350 0.000 0.000 0.280 121 T C -0.594 173.837 174.700 -0.449 0.000 0.995 121 T CA -0.511 61.402 62.100 -0.312 0.000 1.009 121 T CB 0.518 69.261 68.868 -0.207 0.000 0.955 121 T HN 0.582 nan 8.240 nan 0.000 0.452 122 H N 2.646 121.396 119.070 -0.534 0.000 2.511 122 H HA 0.534 5.090 4.556 0.000 0.000 0.346 122 H C -0.497 174.694 175.328 -0.229 0.000 1.128 122 H CA -0.415 55.346 56.048 -0.479 0.000 1.342 122 H CB 1.572 30.780 29.762 -0.924 0.000 1.470 122 H HN 0.293 nan 8.280 nan 0.000 0.546 123 V N 2.711 122.656 119.914 0.052 0.000 2.577 123 V HA -0.027 4.093 4.120 0.000 0.000 0.303 123 V C -0.086 176.118 176.094 0.183 0.000 1.042 123 V CA -0.981 61.376 62.300 0.095 0.000 0.872 123 V CB 2.039 33.876 31.823 0.023 0.000 0.998 123 V HN 0.722 nan 8.190 nan 0.000 0.423 124 D N 3.560 124.090 120.400 0.216 0.000 2.382 124 D HA 0.095 4.735 4.640 0.000 0.000 0.259 124 D C 0.739 177.069 176.300 0.049 0.000 1.224 124 D CA 0.198 54.276 54.000 0.131 0.000 0.894 124 D CB 1.640 42.640 40.800 0.333 0.000 1.127 124 D HN 0.479 nan 8.370 nan 0.000 0.487 125 V N 1.241 121.116 119.914 -0.065 0.000 3.271 125 V HA 0.277 4.397 4.120 0.000 0.000 0.327 125 V C 0.528 176.536 176.094 -0.145 0.000 1.389 125 V CA -0.457 61.803 62.300 -0.067 0.000 1.156 125 V CB -0.106 31.688 31.823 -0.048 0.000 1.103 125 V HN 0.325 nan 8.190 nan 0.000 0.453 126 S N 2.959 118.488 115.700 -0.285 0.000 3.965 126 S HA 0.451 4.921 4.470 0.000 0.000 0.195 126 S C -0.348 174.032 174.600 -0.367 0.000 1.449 126 S CA 0.037 57.863 58.200 -0.623 0.000 0.965 126 S CB -0.542 62.029 63.200 -1.048 0.000 1.459 126 S HN 0.796 nan 8.310 nan 0.000 0.476 127 D N 0.513 120.877 120.400 -0.060 0.000 2.484 127 D HA 0.299 4.939 4.640 0.000 0.000 0.206 127 D C 0.476 176.822 176.300 0.076 0.000 1.322 127 D CA -0.503 53.524 54.000 0.045 0.000 0.913 127 D CB 0.629 41.434 40.800 0.009 0.000 1.559 127 D HN 0.172 nan 8.370 nan 0.000 0.565 128 A N 2.473 125.359 122.820 0.110 0.000 2.024 128 A HA -0.135 4.185 4.320 0.000 0.000 0.220 128 A C 1.865 179.475 177.584 0.043 0.000 1.164 128 A CA 2.406 54.486 52.037 0.072 0.000 0.643 128 A CB -0.615 18.421 19.000 0.058 0.000 0.806 128 A HN 0.668 nan 8.150 nan 0.000 0.451 129 T N -3.145 111.433 114.554 0.039 0.000 3.067 129 T HA 0.211 4.561 4.350 0.000 0.000 0.261 129 T C 0.797 175.519 174.700 0.037 0.000 1.110 129 T CA 0.543 62.662 62.100 0.032 0.000 1.113 129 T CB -0.698 68.187 68.868 0.027 0.000 0.917 129 T HN 0.657 nan 8.240 nan 0.000 0.499 130 L N 1.446 122.692 121.223 0.038 0.000 3.742 130 L HA -0.252 4.088 4.340 0.000 0.000 0.431 130 L C 1.527 178.432 176.870 0.059 0.000 1.220 130 L CA 0.382 55.246 54.840 0.040 0.000 0.863 130 L CB -2.622 39.453 42.059 0.027 0.000 1.751 130 L HN 0.367 nan 8.230 nan 0.000 0.922 131 T N -0.587 114.006 114.554 0.066 0.000 2.652 131 T HA -0.232 4.118 4.350 0.000 0.000 0.267 131 T C 1.917 176.678 174.700 0.100 0.000 1.039 131 T CA 1.887 64.042 62.100 0.091 0.000 1.153 131 T CB -0.035 68.879 68.868 0.077 0.000 0.863 131 T HN 0.676 nan 8.240 nan 0.000 0.428 132 A N 0.991 123.870 122.820 0.098 0.000 1.930 132 A HA 0.015 4.335 4.320 0.000 0.000 0.217 132 A C 2.248 179.864 177.584 0.054 0.000 1.175 132 A CA 1.225 53.316 52.037 0.091 0.000 0.627 132 A CB -0.772 18.326 19.000 0.162 0.000 0.815 132 A HN 0.406 nan 8.150 nan 0.000 0.443 133 L N -0.044 121.212 121.223 0.054 0.000 2.017 133 L HA -0.151 4.189 4.340 0.000 0.000 0.208 133 L C 2.215 179.103 176.870 0.031 0.000 1.073 133 L CA 2.295 57.151 54.840 0.027 0.000 0.745 133 L CB -0.493 41.577 42.059 0.018 0.000 0.894 133 L HN 0.336 nan 8.230 nan 0.000 0.432 134 K N -0.573 119.867 120.400 0.067 0.000 2.057 134 K HA -0.126 4.194 4.320 0.000 0.000 0.207 134 K C 2.078 178.757 176.600 0.132 0.000 1.049 134 K CA 1.332 57.685 56.287 0.110 0.000 0.931 134 K CB -0.402 32.188 32.500 0.151 0.000 0.714 134 K HN 0.503 nan 8.250 nan 0.000 0.440 135 A N 1.070 123.915 122.820 0.042 0.000 1.898 135 A HA -0.176 4.144 4.320 0.000 0.000 0.216 135 A C 2.111 179.634 177.584 -0.102 0.000 1.181 135 A CA 1.429 53.337 52.037 -0.216 0.000 0.620 135 A CB -0.372 18.423 19.000 -0.341 0.000 0.819 135 A HN 0.185 nan 8.150 nan 0.000 0.442 136 M N -0.336 119.229 119.600 -0.058 0.000 2.213 136 M HA 0.026 4.507 4.480 0.000 0.000 0.263 136 M C 1.781 178.050 176.300 -0.052 0.000 1.062 136 M CA 1.221 56.481 55.300 -0.067 0.000 1.105 136 M CB -0.649 31.913 32.600 -0.063 0.000 1.385 136 M HN 0.379 nan 8.290 nan 0.000 0.417 137 L N -0.867 120.345 121.223 -0.018 0.000 2.141 137 L HA -0.208 4.132 4.340 0.000 0.000 0.209 137 L C 2.147 179.026 176.870 0.014 0.000 1.094 137 L CA 1.235 56.071 54.840 -0.007 0.000 0.763 137 L CB -0.603 41.461 42.059 0.009 0.000 0.908 137 L HN 0.353 nan 8.230 nan 0.000 0.437 138 E N -0.573 119.651 120.200 0.041 0.000 2.072 138 E HA -0.157 4.193 4.350 0.000 0.000 0.190 138 E C 2.297 178.939 176.600 0.070 0.000 0.982 138 E CA 1.065 57.512 56.400 0.078 0.000 0.803 138 E CB -0.029 29.750 29.700 0.132 0.000 0.755 138 E HN 0.233 nan 8.360 nan 0.000 0.453 139 V N 2.080 122.002 119.914 0.014 0.000 2.332 139 V HA -0.311 3.809 4.120 0.000 0.000 0.248 139 V C 2.427 178.457 176.094 -0.108 0.000 1.055 139 V CA 2.001 64.264 62.300 -0.062 0.000 1.038 139 V CB -0.499 31.196 31.823 -0.214 0.000 0.651 139 V HN 0.241 nan 8.190 nan 0.000 0.450 140 K N -0.189 120.159 120.400 -0.087 0.000 2.074 140 K HA -0.283 4.037 4.320 0.000 0.000 0.209 140 K C 2.224 178.809 176.600 -0.024 0.000 1.048 140 K CA 2.066 58.305 56.287 -0.079 0.000 0.926 140 K CB -0.159 32.303 32.500 -0.064 0.000 0.713 140 K HN 0.551 nan 8.250 nan 0.000 0.444 141 Q N 0.123 119.934 119.800 0.019 0.000 2.079 141 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 141 Q C 1.967 178.031 176.000 0.108 0.000 0.974 141 Q CA 1.696 57.528 55.803 0.048 0.000 0.840 141 Q CB 0.055 28.827 28.738 0.057 0.000 0.898 141 Q HN 0.447 nan 8.270 nan 0.000 0.430 142 E N -0.073 120.238 120.200 0.186 0.000 2.106 142 E HA -0.136 4.214 4.350 0.000 0.000 0.192 142 E C 1.785 178.707 176.600 0.536 0.000 0.984 142 E CA 1.004 57.632 56.400 0.379 0.000 0.806 142 E CB 0.086 30.126 29.700 0.566 0.000 0.750 142 E HN 0.076 nan 8.360 nan 0.000 0.458 143 V N 0.409 120.483 119.914 0.267 0.000 3.541 143 V HA 0.089 4.209 4.120 0.000 0.000 0.267 143 V C 1.848 178.074 176.094 0.221 0.000 1.213 143 V CA 0.879 63.330 62.300 0.252 0.000 1.149 143 V CB -0.086 31.513 31.823 -0.373 0.000 0.822 143 V HN 0.275 nan 8.190 nan 0.000 0.462 144 A N 1.256 124.118 122.820 0.069 0.000 1.958 144 A HA -0.153 4.167 4.320 0.000 0.000 0.221 144 A C 0.332 177.812 177.584 -0.173 0.000 1.178 144 A CA 2.287 54.298 52.037 -0.043 0.000 0.642 144 A CB -1.768 17.204 19.000 -0.046 0.000 0.816 144 A HN 0.600 nan 8.150 nan 0.000 0.453 145 P HA -0.099 nan 4.420 nan 0.000 0.225 145 P C 0.949 177.750 177.300 -0.832 0.000 1.148 145 P CA 0.885 63.501 63.100 -0.807 0.000 0.779 145 P CB 0.031 30.842 31.700 -1.481 0.000 0.780 146 W N -1.817 119.493 121.300 0.017 0.000 2.968 146 W HA 0.398 5.058 4.660 0.000 0.000 0.253 146 W C 0.581 177.064 176.519 -0.060 0.000 1.150 146 W CA 0.122 57.469 57.345 0.002 0.000 1.463 146 W CB 0.641 30.135 29.460 0.057 0.000 0.906 146 W HN -0.211 nan 8.180 nan 0.000 0.650 147 I N 1.409 122.041 120.570 0.103 0.000 2.607 147 I HA 0.105 4.275 4.170 0.000 0.000 0.290 147 I C -0.918 175.151 176.117 -0.080 0.000 1.129 147 I CA -0.575 60.706 61.300 -0.031 0.000 1.042 147 I CB 2.673 40.658 38.000 -0.025 0.000 1.242 147 I HN -0.403 nan 8.210 nan 0.000 0.421 148 D N 6.604 126.923 120.400 -0.134 0.000 2.365 148 D HA 0.254 4.894 4.640 0.000 0.000 0.237 148 D C -1.028 175.252 176.300 -0.032 0.000 1.190 148 D CA -0.238 53.729 54.000 -0.055 0.000 0.867 148 D CB 1.046 41.863 40.800 0.029 0.000 1.050 148 D HN 0.203 nan 8.370 nan 0.000 0.491 149 L N 3.877 125.065 121.223 -0.059 0.000 2.275 149 L HA 0.324 4.664 4.340 0.000 0.000 0.288 149 L C -0.321 176.499 176.870 -0.084 0.000 1.046 149 L CA -0.224 54.566 54.840 -0.083 0.000 0.805 149 L CB 1.268 43.252 42.059 -0.124 0.000 1.193 149 L HN 0.311 nan 8.230 nan 0.000 0.426 150 Q N 4.423 124.162 119.800 -0.100 0.000 2.256 150 Q HA 0.514 4.854 4.340 0.000 0.000 0.257 150 Q C -1.239 174.657 176.000 -0.174 0.000 0.936 150 Q CA -0.736 54.992 55.803 -0.125 0.000 0.903 150 Q CB 2.369 31.026 28.738 -0.135 0.000 1.263 150 Q HN 0.506 nan 8.270 nan 0.000 0.440 151 I N 2.031 122.500 120.570 -0.167 0.000 2.378 151 I HA 0.218 4.388 4.170 0.000 0.000 0.291 151 I C -0.606 175.381 176.117 -0.216 0.000 0.992 151 I CA -0.523 60.664 61.300 -0.188 0.000 1.154 151 I CB 1.812 39.735 38.000 -0.129 0.000 1.315 151 I HN 0.275 nan 8.210 nan 0.000 0.448 152 V N 5.555 125.286 119.914 -0.305 0.000 2.407 152 V HA 0.605 4.725 4.120 0.000 0.000 0.278 152 V C 0.553 176.574 176.094 -0.121 0.000 1.037 152 V CA -0.916 61.209 62.300 -0.291 0.000 0.900 152 V CB 1.336 32.803 31.823 -0.593 0.000 0.983 152 V HN 0.833 nan 8.190 nan 0.000 0.459 153 A N 5.715 128.495 122.820 -0.066 0.000 2.437 153 A HA 0.487 4.807 4.320 0.000 0.000 0.303 153 A C -0.596 177.041 177.584 0.090 0.000 1.324 153 A CA -0.060 51.971 52.037 -0.010 0.000 0.983 153 A CB -0.550 18.417 19.000 -0.054 0.000 1.142 153 A HN 0.697 nan 8.150 nan 0.000 0.541 154 F N 7.036 126.951 119.950 -0.059 0.000 2.334 154 F HA 0.503 5.030 4.527 0.000 0.000 0.367 154 F C -2.276 173.473 175.800 -0.085 0.000 1.115 154 F CA -3.306 54.668 58.000 -0.043 0.000 1.116 154 F CB 1.796 40.791 39.000 -0.009 0.000 1.230 154 F HN 0.349 nan 8.300 nan 0.000 0.484 155 P HA 0.040 nan 4.420 nan 0.000 0.238 155 P C 0.219 177.048 177.300 -0.784 0.000 1.794 155 P CA 0.058 62.891 63.100 -0.446 0.000 1.088 155 P CB 1.028 32.599 31.700 -0.214 0.000 1.923 156 Q N 2.894 121.979 119.800 -1.193 0.000 2.217 156 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 156 Q C 1.125 176.740 176.000 -0.642 0.000 0.988 156 Q CA 1.951 57.006 55.803 -1.246 0.000 0.878 156 Q CB -0.323 27.947 28.738 -0.780 0.000 0.909 156 Q HN 0.445 nan 8.270 nan 0.000 0.424 157 E N -0.837 119.113 120.200 -0.417 0.000 2.451 157 E HA 0.333 4.683 4.350 0.000 0.000 0.194 157 E C -0.100 176.562 176.600 0.105 0.000 1.027 157 E CA 0.138 56.519 56.400 -0.033 0.000 0.914 157 E CB 0.467 30.132 29.700 -0.057 0.000 1.054 157 E HN 0.429 nan 8.360 nan 0.000 0.461 158 G N 0.937 109.706 108.800 -0.051 0.000 2.663 158 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 158 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 158 G C 0.153 175.008 174.900 -0.074 0.000 1.246 158 G CA -0.869 44.207 45.100 -0.041 0.000 0.795 158 G HN 0.048 nan 8.290 nan 0.000 0.627 159 I N 0.568 121.089 120.570 -0.083 0.000 2.385 159 I HA 0.124 4.294 4.170 0.000 0.000 0.244 159 I C 2.707 178.758 176.117 -0.110 0.000 1.089 159 I CA 1.131 62.389 61.300 -0.072 0.000 1.410 159 I CB -0.793 37.173 38.000 -0.056 0.000 1.117 159 I HN 0.503 nan 8.210 nan 0.000 0.429 160 L N -0.193 120.910 121.223 -0.200 0.000 2.477 160 L HA 0.075 4.415 4.340 0.000 0.000 0.220 160 L C 1.743 178.365 176.870 -0.414 0.000 1.106 160 L CA 0.375 54.991 54.840 -0.374 0.000 0.851 160 L CB -0.152 41.509 42.059 -0.662 0.000 0.994 160 L HN 0.061 nan 8.230 nan 0.000 0.462 161 S N -1.362 114.119 115.700 -0.365 0.000 2.577 161 S HA 0.110 4.580 4.470 0.000 0.000 0.219 161 S C -0.235 174.162 174.600 -0.338 0.000 0.962 161 S CA -0.167 57.639 58.200 -0.657 0.000 0.921 161 S CB -0.040 62.464 63.200 -1.161 0.000 0.789 161 S HN 0.266 nan 8.310 nan 0.000 0.497 162 Y N 2.024 122.182 120.300 -0.237 0.000 2.462 162 Y HA 0.457 5.007 4.550 0.000 0.000 0.346 162 Y C -3.048 172.804 175.900 -0.080 0.000 0.976 162 Y CA -2.588 55.444 58.100 -0.112 0.000 1.044 162 Y CB 1.216 39.626 38.460 -0.083 0.000 1.230 162 Y HN -0.075 nan 8.280 nan 0.000 0.455 163 P HA 0.055 nan 4.420 nan 0.000 0.262 163 P C -0.762 176.437 177.300 -0.168 0.000 1.199 163 P CA 0.802 63.698 63.100 -0.340 0.000 0.763 163 P CB 0.304 31.760 31.700 -0.408 0.000 0.790 164 N N 1.776 120.437 118.700 -0.065 0.000 2.708 164 N HA -0.168 4.572 4.740 0.000 0.000 0.251 164 N C 1.376 176.921 175.510 0.058 0.000 1.123 164 N CA 1.289 54.337 53.050 -0.004 0.000 0.739 164 N CB -1.648 36.839 38.487 -0.001 0.000 1.113 164 N HN 0.645 nan 8.380 nan 0.000 0.561 165 G N 0.593 109.447 108.800 0.091 0.000 2.476 165 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 165 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 165 G C 1.219 176.135 174.900 0.026 0.000 1.164 165 G CA 1.359 46.526 45.100 0.112 0.000 0.768 165 G HN 0.581 nan 8.290 nan 0.000 0.560 166 E N 0.292 120.492 120.200 0.000 0.000 2.072 166 E HA -0.000 4.350 4.350 0.000 0.000 0.191 166 E C 2.838 179.441 176.600 0.005 0.000 0.985 166 E CA 0.831 57.229 56.400 -0.004 0.000 0.801 166 E CB -0.205 29.490 29.700 -0.008 0.000 0.750 166 E HN 0.349 nan 8.360 nan 0.000 0.452 167 A N 0.970 123.796 122.820 0.009 0.000 1.902 167 A HA -0.157 4.163 4.320 0.000 0.000 0.217 167 A C 2.169 179.757 177.584 0.006 0.000 1.181 167 A CA 1.071 53.115 52.037 0.011 0.000 0.623 167 A CB -0.627 18.380 19.000 0.012 0.000 0.818 167 A HN 0.288 nan 8.150 nan 0.000 0.443 168 L N -1.133 120.099 121.223 0.015 0.000 2.093 168 L HA -0.149 4.191 4.340 0.000 0.000 0.208 168 L C 2.533 179.390 176.870 -0.023 0.000 1.085 168 L CA 0.986 55.831 54.840 0.008 0.000 0.755 168 L CB -0.461 41.621 42.059 0.038 0.000 0.904 168 L HN 0.466 nan 8.230 nan 0.000 0.435 169 L N 0.209 121.415 121.223 -0.028 0.000 2.017 169 L HA -0.228 4.112 4.340 0.000 0.000 0.208 169 L C 2.435 179.257 176.870 -0.080 0.000 1.073 169 L CA 1.878 56.688 54.840 -0.050 0.000 0.745 169 L CB -0.503 41.534 42.059 -0.037 0.000 0.894 169 L HN 0.262 nan 8.230 nan 0.000 0.432 170 E N -0.752 119.410 120.200 -0.063 0.000 2.106 170 E HA -0.282 4.068 4.350 0.000 0.000 0.192 170 E C 2.124 178.631 176.600 -0.155 0.000 0.984 170 E CA 1.178 57.512 56.400 -0.110 0.000 0.806 170 E CB -0.154 29.545 29.700 -0.002 0.000 0.750 170 E HN 0.667 nan 8.360 nan 0.000 0.458 171 E N -0.063 120.089 120.200 -0.079 0.000 2.085 171 E HA -0.235 4.115 4.350 0.000 0.000 0.194 171 E C 1.912 178.454 176.600 -0.096 0.000 0.994 171 E CA 1.090 57.450 56.400 -0.067 0.000 0.801 171 E CB -0.164 29.520 29.700 -0.027 0.000 0.743 171 E HN 0.346 nan 8.360 nan 0.000 0.453 172 A N 0.953 123.715 122.820 -0.096 0.000 1.933 172 A HA -0.156 4.164 4.320 0.000 0.000 0.218 172 A C 2.184 179.677 177.584 -0.151 0.000 1.175 172 A CA 1.180 53.160 52.037 -0.096 0.000 0.628 172 A CB -0.585 18.370 19.000 -0.076 0.000 0.814 172 A HN 0.313 nan 8.150 nan 0.000 0.444 173 L N -1.326 119.747 121.223 -0.249 0.000 2.056 173 L HA -0.137 4.203 4.340 0.000 0.000 0.207 173 L C 2.780 179.422 176.870 -0.380 0.000 1.078 173 L CA 1.230 55.843 54.840 -0.378 0.000 0.749 173 L CB -0.497 41.162 42.059 -0.668 0.000 0.901 173 L HN 0.337 nan 8.230 nan 0.000 0.433 174 R N 0.111 120.400 120.500 -0.351 0.000 2.152 174 R HA -0.087 4.253 4.340 0.000 0.000 0.232 174 R C 2.082 178.336 176.300 -0.077 0.000 1.117 174 R CA 0.967 56.969 56.100 -0.163 0.000 0.981 174 R CB -0.221 30.036 30.300 -0.072 0.000 0.870 174 R HN 0.360 nan 8.270 nan 0.000 0.451 175 L N -0.946 120.228 121.223 -0.083 0.000 2.554 175 L HA 0.108 4.448 4.340 0.000 0.000 0.226 175 L C 1.184 178.028 176.870 -0.043 0.000 1.137 175 L CA 0.643 55.457 54.840 -0.045 0.000 0.863 175 L CB 0.331 42.370 42.059 -0.034 0.000 0.985 175 L HN 0.476 nan 8.230 nan 0.000 0.451 176 G N -0.796 107.963 108.800 -0.069 0.000 2.183 176 G HA2 -0.145 3.816 3.960 0.000 0.000 0.168 176 G HA3 -0.145 3.816 3.960 0.000 0.000 0.168 176 G C 0.336 175.194 174.900 -0.071 0.000 1.008 176 G CA -0.266 44.800 45.100 -0.056 0.000 0.677 176 G HN 0.369 nan 8.290 nan 0.000 0.498 177 A N 0.505 123.269 122.820 -0.094 0.000 2.498 177 A HA 0.489 4.809 4.320 0.000 0.000 0.239 177 A C 1.192 178.715 177.584 -0.102 0.000 1.068 177 A CA 0.959 52.936 52.037 -0.100 0.000 0.766 177 A CB 0.271 19.206 19.000 -0.107 0.000 1.003 177 A HN 0.246 nan 8.150 nan 0.000 0.497 178 D N 0.454 120.791 120.400 -0.104 0.000 2.289 178 D HA 0.079 4.719 4.640 0.000 0.000 0.207 178 D C 0.065 176.300 176.300 -0.109 0.000 0.966 178 D CA 1.159 55.102 54.000 -0.096 0.000 0.868 178 D CB 0.203 40.944 40.800 -0.099 0.000 0.943 178 D HN 0.260 nan 8.370 nan 0.000 0.514 179 V N 1.213 121.046 119.914 -0.135 0.000 2.841 179 V HA 0.250 4.370 4.120 0.000 0.000 0.310 179 V C -0.069 175.947 176.094 -0.129 0.000 1.090 179 V CA -1.000 61.212 62.300 -0.147 0.000 0.930 179 V CB 2.790 34.492 31.823 -0.202 0.000 1.014 179 V HN -0.264 nan 8.190 nan 0.000 0.425 180 V N 2.775 122.618 119.914 -0.118 0.000 2.432 180 V HA 0.754 4.874 4.120 0.000 0.000 0.275 180 V C 0.852 176.914 176.094 -0.052 0.000 1.043 180 V CA 0.071 62.319 62.300 -0.087 0.000 0.925 180 V CB 1.091 32.857 31.823 -0.095 0.000 0.985 180 V HN 1.025 nan 8.190 nan 0.000 0.466 181 G N 2.579 111.396 108.800 0.027 0.000 2.552 181 G HA2 0.895 4.855 3.960 0.000 0.000 0.324 181 G HA3 0.895 4.855 3.960 0.000 0.000 0.324 181 G C -0.657 174.331 174.900 0.146 0.000 1.217 181 G CA -0.127 45.061 45.100 0.147 0.000 0.989 181 G HN 1.251 nan 8.290 nan 0.000 0.490 182 A N -0.953 122.003 122.820 0.226 0.000 2.586 182 A HA 0.708 5.028 4.320 0.000 0.000 0.290 182 A C -1.357 176.360 177.584 0.222 0.000 1.086 182 A CA -0.439 51.688 52.037 0.149 0.000 0.665 182 A CB 1.046 20.104 19.000 0.098 0.000 1.279 182 A HN 1.396 nan 8.150 nan 0.000 0.423 183 I N 1.275 121.898 120.570 0.087 0.000 2.878 183 I HA 0.284 4.454 4.170 0.000 0.000 0.286 183 I C -2.025 173.985 176.117 -0.179 0.000 1.593 183 I CA -1.734 59.582 61.300 0.027 0.000 0.806 183 I CB 1.982 39.972 38.000 -0.017 0.000 1.811 183 I HN 0.462 nan 8.210 nan 0.000 0.593 184 P HA -0.231 nan 4.420 nan 0.000 0.216 184 P C 1.253 178.187 177.300 -0.611 0.000 1.150 184 P CA 1.587 64.355 63.100 -0.554 0.000 0.843 184 P CB -0.316 30.830 31.700 -0.923 0.000 0.787 185 H N -2.504 116.490 119.070 -0.127 0.000 2.546 185 H HA 0.022 4.578 4.556 0.000 0.000 0.277 185 H C 1.456 176.978 175.328 0.323 0.000 1.004 185 H CA 0.361 56.568 56.048 0.265 0.000 1.231 185 H CB -1.081 28.936 29.762 0.425 0.000 1.382 185 H HN 0.136 nan 8.280 nan 0.000 0.580 186 F N 2.160 121.914 119.950 -0.326 0.000 2.746 186 F HA 0.177 4.704 4.527 0.000 0.000 0.297 186 F C 0.722 176.518 175.800 -0.007 0.000 1.113 186 F CA -0.515 57.440 58.000 -0.075 0.000 1.367 186 F CB 0.301 39.214 39.000 -0.145 0.000 1.111 186 F HN -0.100 nan 8.300 nan 0.000 0.590 187 E N 0.378 120.569 120.200 -0.016 0.000 2.418 187 E HA -0.072 4.278 4.350 0.000 0.000 0.261 187 E C 1.077 177.728 176.600 0.085 0.000 1.070 187 E CA -0.014 56.370 56.400 -0.026 0.000 0.931 187 E CB 0.257 29.979 29.700 0.037 0.000 0.954 187 E HN 0.101 nan 8.360 nan 0.000 0.439 188 F N 0.272 120.251 119.950 0.049 0.000 2.202 188 F HA -0.137 4.390 4.527 0.000 0.000 0.301 188 F C 1.739 177.458 175.800 -0.135 0.000 1.082 188 F CA 1.093 59.050 58.000 -0.072 0.000 1.313 188 F CB -0.720 38.244 39.000 -0.060 0.000 1.024 188 F HN 0.316 nan 8.300 nan 0.000 0.495 189 T N -4.025 110.545 114.554 0.028 0.000 2.883 189 T HA 0.374 4.724 4.350 0.000 0.000 0.296 189 T C 0.879 175.652 174.700 0.122 0.000 1.117 189 T CA -0.906 61.176 62.100 -0.030 0.000 1.006 189 T CB 2.503 71.225 68.868 -0.245 0.000 1.191 189 T HN 0.011 nan 8.240 nan 0.000 0.508 190 R N 0.169 120.774 120.500 0.176 0.000 2.105 190 R HA -0.127 4.213 4.340 0.000 0.000 0.239 190 R C 1.627 178.121 176.300 0.323 0.000 1.135 190 R CA 1.946 58.252 56.100 0.343 0.000 0.967 190 R CB -0.294 30.122 30.300 0.193 0.000 0.861 190 R HN 0.758 nan 8.270 nan 0.000 0.442 191 E N -0.461 119.849 120.200 0.183 0.000 2.077 191 E HA -0.180 4.170 4.350 0.000 0.000 0.193 191 E C 1.736 178.518 176.600 0.305 0.000 0.989 191 E CA 1.231 57.752 56.400 0.201 0.000 0.800 191 E CB -0.343 29.433 29.700 0.125 0.000 0.746 191 E HN 0.368 nan 8.360 nan 0.000 0.452 192 Y N 0.450 120.815 120.300 0.108 0.000 2.224 192 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 192 Y C 2.429 178.343 175.900 0.024 0.000 1.146 192 Y CA 1.104 59.238 58.100 0.057 0.000 1.182 192 Y CB -1.181 37.294 38.460 0.024 0.000 0.983 192 Y HN 0.128 nan 8.280 nan 0.000 0.524 193 G N -0.515 108.389 108.800 0.173 0.000 2.421 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 193 G C 1.935 176.852 174.900 0.028 0.000 1.171 193 G CA 1.438 46.447 45.100 -0.152 0.000 0.775 193 G HN 0.286 nan 8.290 nan 0.000 0.543 194 V N 0.684 120.782 119.914 0.307 0.000 2.307 194 V HA -0.160 3.960 4.120 0.000 0.000 0.245 194 V C 2.586 178.864 176.094 0.307 0.000 1.045 194 V CA 2.236 64.737 62.300 0.335 0.000 1.024 194 V CB -0.395 31.636 31.823 0.346 0.000 0.651 194 V HN 0.575 nan 8.190 nan 0.000 0.449 195 E N 0.699 121.063 120.200 0.274 0.000 2.110 195 E HA -0.245 4.105 4.350 0.000 0.000 0.193 195 E C 2.344 179.058 176.600 0.190 0.000 0.988 195 E CA 1.613 58.158 56.400 0.242 0.000 0.804 195 E CB -0.143 29.650 29.700 0.155 0.000 0.745 195 E HN 0.733 nan 8.360 nan 0.000 0.458 196 S N 0.337 116.108 115.700 0.118 0.000 2.399 196 S HA -0.153 4.317 4.470 0.000 0.000 0.231 196 S C 2.042 176.710 174.600 0.113 0.000 1.022 196 S CA 0.957 59.198 58.200 0.068 0.000 0.983 196 S CB -0.479 62.723 63.200 0.004 0.000 0.803 196 S HN 0.319 nan 8.310 nan 0.000 0.480 197 L N 0.500 121.804 121.223 0.136 0.000 2.109 197 L HA -0.033 4.307 4.340 0.000 0.000 0.207 197 L C 3.015 180.006 176.870 0.202 0.000 1.086 197 L CA 1.356 56.303 54.840 0.179 0.000 0.760 197 L CB -0.792 41.349 42.059 0.136 0.000 0.910 197 L HN 0.405 nan 8.230 nan 0.000 0.437 198 H N 0.695 119.860 119.070 0.158 0.000 2.353 198 H HA -0.146 4.410 4.556 0.000 0.000 0.300 198 H C 2.195 177.621 175.328 0.162 0.000 1.090 198 H CA 1.437 57.564 56.048 0.132 0.000 1.327 198 H CB 0.105 29.907 29.762 0.067 0.000 1.383 198 H HN 0.326 nan 8.280 nan 0.000 0.508 199 K N -0.145 120.398 120.400 0.238 0.000 2.097 199 K HA -0.075 4.245 4.320 0.000 0.000 0.205 199 K C 2.262 178.949 176.600 0.145 0.000 1.050 199 K CA 1.442 57.824 56.287 0.158 0.000 0.938 199 K CB 0.020 32.578 32.500 0.097 0.000 0.718 199 K HN 0.139 nan 8.250 nan 0.000 0.442 200 T N 0.873 115.516 114.554 0.148 0.000 2.708 200 T HA -0.110 4.240 4.350 0.000 0.000 0.266 200 T C 1.569 176.294 174.700 0.043 0.000 1.037 200 T CA 1.312 63.457 62.100 0.076 0.000 1.146 200 T CB -0.309 68.595 68.868 0.060 0.000 0.865 200 T HN 0.099 nan 8.240 nan 0.000 0.435 201 F N 1.445 121.420 119.950 0.042 0.000 2.171 201 F HA 0.011 4.538 4.527 0.000 0.000 0.300 201 F C 2.642 178.480 175.800 0.064 0.000 1.090 201 F CA 0.848 58.874 58.000 0.044 0.000 1.293 201 F CB -0.511 38.506 39.000 0.028 0.000 1.013 201 F HN 0.118 nan 8.300 nan 0.000 0.486 202 A N 0.105 123.073 122.820 0.247 0.000 1.902 202 A HA -0.152 4.168 4.320 0.000 0.000 0.217 202 A C 2.197 179.859 177.584 0.131 0.000 1.181 202 A CA 1.429 53.568 52.037 0.170 0.000 0.623 202 A CB -1.052 18.038 19.000 0.149 0.000 0.818 202 A HN 0.391 nan 8.150 nan 0.000 0.443 203 L N -0.888 120.415 121.223 0.133 0.000 2.056 203 L HA -0.180 4.160 4.340 0.000 0.000 0.207 203 L C 3.083 180.061 176.870 0.180 0.000 1.078 203 L CA 1.011 55.959 54.840 0.181 0.000 0.749 203 L CB -0.472 41.667 42.059 0.133 0.000 0.901 203 L HN 0.441 nan 8.230 nan 0.000 0.433 204 A N -0.919 121.939 122.820 0.062 0.000 1.933 204 A HA -0.198 4.122 4.320 0.000 0.000 0.218 204 A C 2.237 179.847 177.584 0.045 0.000 1.175 204 A CA 1.229 53.275 52.037 0.014 0.000 0.628 204 A CB -0.270 18.649 19.000 -0.135 0.000 0.814 204 A HN 0.386 nan 8.150 nan 0.000 0.444 205 Q N -0.428 119.408 119.800 0.060 0.000 2.137 205 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 205 Q C 2.021 178.025 176.000 0.006 0.000 0.960 205 Q CA 1.551 57.382 55.803 0.047 0.000 0.847 205 Q CB -0.303 28.481 28.738 0.077 0.000 0.915 205 Q HN 0.815 nan 8.270 nan 0.000 0.448 206 K N -0.142 120.253 120.400 -0.008 0.000 2.097 206 K HA -0.141 4.179 4.320 0.000 0.000 0.206 206 K C 0.999 177.397 176.600 -0.336 0.000 1.049 206 K CA 1.171 57.356 56.287 -0.171 0.000 0.933 206 K CB 0.062 32.440 32.500 -0.203 0.000 0.717 206 K HN 0.139 nan 8.250 nan 0.000 0.442 207 Y N 0.287 120.583 120.300 -0.008 0.000 2.458 207 Y HA 0.105 4.655 4.550 0.000 0.000 0.256 207 Y C -0.267 175.620 175.900 -0.022 0.000 1.159 207 Y CA -0.060 58.031 58.100 -0.015 0.000 1.261 207 Y CB 0.590 39.037 38.460 -0.021 0.000 1.119 207 Y HN 0.164 nan 8.280 nan 0.000 0.524 208 D N 1.396 121.838 120.400 0.071 0.000 2.812 208 D HA -0.189 4.451 4.640 0.000 0.000 0.237 208 D C -0.669 175.650 176.300 0.032 0.000 1.162 208 D CA 0.407 54.427 54.000 0.033 0.000 0.740 208 D CB -0.350 40.459 40.800 0.015 0.000 1.000 208 D HN 0.133 nan 8.370 nan 0.000 0.416 209 R N 0.216 120.730 120.500 0.023 0.000 2.919 209 R HA 0.652 4.992 4.340 0.000 0.000 0.260 209 R C 0.542 176.803 176.300 -0.065 0.000 1.067 209 R CA -0.939 55.150 56.100 -0.018 0.000 1.003 209 R CB 0.637 30.927 30.300 -0.016 0.000 1.192 209 R HN 0.137 nan 8.270 nan 0.000 0.488 210 L N 0.918 122.087 121.223 -0.091 0.000 2.479 210 L HA 0.447 4.787 4.340 0.000 0.000 0.249 210 L C 0.232 177.003 176.870 -0.164 0.000 1.178 210 L CA -0.653 54.114 54.840 -0.123 0.000 0.811 210 L CB 0.354 42.340 42.059 -0.122 0.000 1.187 210 L HN 0.208 nan 8.230 nan 0.000 0.480 211 I N 0.775 121.225 120.570 -0.200 0.000 2.545 211 I HA 0.339 4.509 4.170 0.000 0.000 0.292 211 I C -1.064 174.948 176.117 -0.175 0.000 1.040 211 I CA -0.206 60.951 61.300 -0.238 0.000 1.068 211 I CB 1.836 39.574 38.000 -0.436 0.000 1.251 211 I HN 0.536 nan 8.210 nan 0.000 0.424 212 D N 5.828 126.156 120.400 -0.120 0.000 2.375 212 D HA 0.301 4.941 4.640 0.000 0.000 0.241 212 D C -1.360 174.964 176.300 0.041 0.000 1.361 212 D CA -0.111 53.849 54.000 -0.065 0.000 0.995 212 D CB 1.980 42.721 40.800 -0.097 0.000 1.312 212 D HN 0.085 nan 8.370 nan 0.000 0.576 213 V N 3.904 123.844 119.914 0.043 0.000 2.439 213 V HA 0.210 4.330 4.120 0.000 0.000 0.282 213 V C 0.153 176.345 176.094 0.163 0.000 1.039 213 V CA -0.561 61.823 62.300 0.139 0.000 0.913 213 V CB 1.167 33.076 31.823 0.144 0.000 0.983 213 V HN 0.480 nan 8.190 nan 0.000 0.460 214 H N 2.650 121.813 119.070 0.155 0.000 3.089 214 H HA 0.255 4.811 4.556 0.000 0.000 0.262 214 H C -0.071 175.485 175.328 0.381 0.000 1.160 214 H CA 0.213 56.402 56.048 0.235 0.000 1.482 214 H CB 0.378 30.284 29.762 0.240 0.000 1.511 214 H HN 0.683 nan 8.280 nan 0.000 0.483 215 C N 4.821 124.325 119.300 0.340 0.000 2.281 215 C HA 0.157 4.617 4.460 0.000 0.000 0.323 215 C C -0.400 174.724 174.990 0.224 0.000 1.270 215 C CA -0.741 58.483 59.018 0.345 0.000 1.559 215 C CB -0.886 27.015 27.740 0.268 0.000 2.239 215 C HN 0.965 nan 8.230 nan 0.000 0.488 216 D N 3.283 123.814 120.400 0.218 0.000 2.699 216 D HA -0.193 4.447 4.640 0.000 0.000 0.239 216 D C 0.207 176.330 176.300 -0.294 0.000 1.136 216 D CA 1.020 55.031 54.000 0.018 0.000 0.668 216 D CB -0.677 40.261 40.800 0.231 0.000 1.060 216 D HN 0.877 nan 8.370 nan 0.000 0.429 217 E N 0.555 120.255 120.200 -0.833 0.000 1.979 217 E HA 0.325 4.675 4.350 0.000 0.000 0.285 217 E C -0.405 175.980 176.600 -0.359 0.000 1.188 217 E CA -0.361 55.735 56.400 -0.507 0.000 1.214 217 E CB 0.100 29.487 29.700 -0.522 0.000 1.210 217 E HN 0.291 nan 8.360 nan 0.000 0.477 218 I N 1.584 122.063 120.570 -0.152 0.000 2.771 218 I HA 0.083 4.253 4.170 0.000 0.000 0.291 218 I C -1.583 174.582 176.117 0.079 0.000 1.527 218 I CA -0.683 60.648 61.300 0.051 0.000 1.024 218 I CB 2.064 40.191 38.000 0.211 0.000 1.388 218 I HN 0.041 nan 8.210 nan 0.000 0.447 219 D N 4.980 125.457 120.400 0.128 0.000 2.801 219 D HA 0.172 4.812 4.640 0.000 0.000 0.232 219 D C -0.807 175.558 176.300 0.109 0.000 1.128 219 D CA 0.468 54.538 54.000 0.118 0.000 1.003 219 D CB -0.183 40.712 40.800 0.159 0.000 1.110 219 D HN 0.373 nan 8.370 nan 0.000 0.477 220 D N 1.210 121.678 120.400 0.114 0.000 2.471 220 D HA -0.017 4.623 4.640 0.000 0.000 0.245 220 D C 1.329 177.717 176.300 0.147 0.000 1.116 220 D CA -0.520 53.545 54.000 0.108 0.000 0.853 220 D CB 1.169 42.039 40.800 0.117 0.000 1.123 220 D HN -0.032 nan 8.370 nan 0.000 0.540 221 E N 3.049 123.331 120.200 0.137 0.000 2.401 221 E HA -0.220 4.130 4.350 0.000 0.000 0.199 221 E C 0.354 177.015 176.600 0.102 0.000 1.023 221 E CA 1.075 57.597 56.400 0.202 0.000 0.859 221 E CB -0.014 29.768 29.700 0.135 0.000 0.780 221 E HN 0.655 nan 8.360 nan 0.000 0.523 222 Q N 0.375 120.192 119.800 0.029 0.000 2.319 222 Q HA 0.148 4.488 4.340 0.000 0.000 0.202 222 Q C 0.202 176.144 176.000 -0.097 0.000 0.896 222 Q CA -0.051 55.702 55.803 -0.085 0.000 0.942 222 Q CB 0.607 29.300 28.738 -0.074 0.000 1.083 222 Q HN -0.004 nan 8.270 nan 0.000 0.510 223 S N 0.970 116.697 115.700 0.044 0.000 2.411 223 S HA 0.240 4.710 4.470 0.000 0.000 0.304 223 S C 0.156 174.796 174.600 0.066 0.000 1.098 223 S CA -0.329 57.889 58.200 0.030 0.000 1.068 223 S CB 0.052 63.388 63.200 0.227 0.000 1.032 223 S HN 0.237 nan 8.310 nan 0.000 0.511 224 R N 3.585 123.935 120.500 -0.250 0.000 2.748 224 R HA 0.213 4.553 4.340 0.000 0.000 0.395 224 R C 0.098 176.349 176.300 -0.082 0.000 1.128 224 R CA -0.076 55.969 56.100 -0.091 0.000 1.042 224 R CB 0.071 30.205 30.300 -0.276 0.000 1.392 224 R HN 0.589 nan 8.270 nan 0.000 0.582 225 F N -0.534 119.553 119.950 0.227 0.000 2.365 225 F HA -0.196 4.331 4.527 0.000 0.000 0.300 225 F C 2.347 178.273 175.800 0.210 0.000 1.090 225 F CA 0.776 58.900 58.000 0.207 0.000 1.408 225 F CB -0.042 39.098 39.000 0.234 0.000 1.060 225 F HN 0.008 nan 8.300 nan 0.000 0.534 226 V N 1.489 121.634 119.914 0.384 0.000 2.453 226 V HA -0.309 3.811 4.120 0.000 0.000 0.252 226 V C 2.274 178.526 176.094 0.263 0.000 1.068 226 V CA 2.589 65.091 62.300 0.336 0.000 1.070 226 V CB -0.495 31.569 31.823 0.401 0.000 0.664 226 V HN 0.584 nan 8.190 nan 0.000 0.461 227 E N -1.267 119.074 120.200 0.236 0.000 2.150 227 E HA -0.195 4.155 4.350 0.000 0.000 0.193 227 E C 1.998 178.664 176.600 0.109 0.000 0.985 227 E CA 1.739 58.238 56.400 0.165 0.000 0.814 227 E CB -0.652 29.150 29.700 0.171 0.000 0.752 227 E HN 0.562 nan 8.360 nan 0.000 0.466 228 T N 0.891 115.519 114.554 0.124 0.000 2.812 228 T HA -0.056 4.294 4.350 0.000 0.000 0.264 228 T C 2.024 176.712 174.700 -0.019 0.000 1.042 228 T CA 1.132 63.258 62.100 0.043 0.000 1.140 228 T CB -0.104 68.822 68.868 0.097 0.000 0.870 228 T HN 0.038 nan 8.240 nan 0.000 0.445 229 V N 1.892 121.873 119.914 0.112 0.000 2.287 229 V HA -0.203 3.917 4.120 0.000 0.000 0.248 229 V C 2.889 179.043 176.094 0.099 0.000 1.053 229 V CA 1.895 64.298 62.300 0.171 0.000 1.027 229 V CB -1.187 30.777 31.823 0.236 0.000 0.646 229 V HN 0.525 nan 8.190 nan 0.000 0.447 230 A N -0.226 122.651 122.820 0.095 0.000 1.898 230 A HA -0.046 4.274 4.320 0.000 0.000 0.216 230 A C 2.405 180.020 177.584 0.051 0.000 1.181 230 A CA 1.965 54.055 52.037 0.088 0.000 0.620 230 A CB -0.747 18.319 19.000 0.110 0.000 0.819 230 A HN 0.569 nan 8.150 nan 0.000 0.442 231 A N -0.274 122.547 122.820 0.002 0.000 1.898 231 A HA -0.001 4.319 4.320 0.000 0.000 0.216 231 A C 2.156 179.707 177.584 -0.055 0.000 1.181 231 A CA 1.417 53.450 52.037 -0.006 0.000 0.620 231 A CB -0.564 18.421 19.000 -0.025 0.000 0.819 231 A HN 0.460 nan 8.150 nan 0.000 0.442 232 L N -0.872 120.175 121.223 -0.293 0.000 2.093 232 L HA -0.167 4.173 4.340 0.000 0.000 0.208 232 L C 3.082 179.743 176.870 -0.349 0.000 1.085 232 L CA 0.958 55.460 54.840 -0.562 0.000 0.755 232 L CB -0.514 40.696 42.059 -1.415 0.000 0.904 232 L HN 0.446 nan 8.230 nan 0.000 0.435 233 A N -1.016 121.717 122.820 -0.145 0.000 1.898 233 A HA -0.267 4.053 4.320 0.000 0.000 0.216 233 A C 2.286 179.950 177.584 0.134 0.000 1.181 233 A CA 1.536 53.693 52.037 0.200 0.000 0.620 233 A CB -0.868 18.288 19.000 0.260 0.000 0.819 233 A HN 0.475 nan 8.150 nan 0.000 0.442 234 H N -1.347 117.745 119.070 0.038 0.000 2.353 234 H HA -0.181 4.375 4.556 0.000 0.000 0.300 234 H C 2.078 177.434 175.328 0.047 0.000 1.090 234 H CA 1.893 57.965 56.048 0.039 0.000 1.327 234 H CB -0.368 29.414 29.762 0.033 0.000 1.383 234 H HN 0.736 nan 8.280 nan 0.000 0.508 235 H N 0.851 119.950 119.070 0.048 0.000 2.353 235 H HA -0.070 4.486 4.556 0.000 0.000 0.300 235 H C 1.251 176.560 175.328 -0.032 0.000 1.090 235 H CA 1.307 57.359 56.048 0.007 0.000 1.327 235 H CB 0.389 30.155 29.762 0.008 0.000 1.383 235 H HN 0.437 nan 8.280 nan 0.000 0.508 236 E N -0.007 120.204 120.200 0.018 0.000 2.489 236 E HA 0.041 4.391 4.350 0.000 0.000 0.193 236 E C 0.977 177.552 176.600 -0.040 0.000 1.057 236 E CA 0.564 56.967 56.400 0.004 0.000 0.866 236 E CB 0.075 29.869 29.700 0.158 0.000 0.916 236 E HN 0.664 nan 8.360 nan 0.000 0.500 237 G N 2.996 111.741 108.800 -0.091 0.000 2.338 237 G HA2 -0.288 3.672 3.960 0.000 0.000 0.296 237 G HA3 -0.288 3.672 3.960 0.000 0.000 0.296 237 G C 0.578 175.459 174.900 -0.032 0.000 1.040 237 G CA 0.990 46.028 45.100 -0.104 0.000 1.004 237 G HN 0.408 nan 8.290 nan 0.000 0.509 238 M N -1.822 117.791 119.600 0.023 0.000 2.747 238 M HA 0.474 4.954 4.480 0.000 0.000 0.402 238 M C 1.532 177.861 176.300 0.047 0.000 1.238 238 M CA 0.358 55.682 55.300 0.041 0.000 0.877 238 M CB 0.402 33.049 32.600 0.077 0.000 1.424 238 M HN 0.225 nan 8.290 nan 0.000 0.511 239 G N 1.546 110.372 108.800 0.042 0.000 2.505 239 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 239 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 239 G C 1.425 176.321 174.900 -0.006 0.000 1.145 239 G CA 1.387 46.509 45.100 0.037 0.000 0.761 239 G HN 0.685 nan 8.290 nan 0.000 0.571 240 A N 0.351 123.161 122.820 -0.018 0.000 2.076 240 A HA -0.008 4.312 4.320 0.000 0.000 0.220 240 A C 2.355 179.907 177.584 -0.054 0.000 1.160 240 A CA 1.472 53.486 52.037 -0.038 0.000 0.653 240 A CB -0.252 18.727 19.000 -0.035 0.000 0.801 240 A HN 0.406 nan 8.150 nan 0.000 0.455 241 R N -1.212 119.259 120.500 -0.048 0.000 2.317 241 R HA 0.248 4.588 4.340 0.000 0.000 0.208 241 R C -0.722 175.517 176.300 -0.100 0.000 0.914 241 R CA -0.036 56.022 56.100 -0.071 0.000 1.060 241 R CB 0.446 30.711 30.300 -0.059 0.000 1.015 241 R HN 0.299 nan 8.270 nan 0.000 0.498 242 V N 0.362 120.223 119.914 -0.088 0.000 2.628 242 V HA 0.387 4.507 4.120 0.000 0.000 0.306 242 V C -0.106 175.900 176.094 -0.147 0.000 1.045 242 V CA -0.615 61.618 62.300 -0.112 0.000 0.905 242 V CB 2.165 33.977 31.823 -0.019 0.000 0.997 242 V HN -0.011 nan 8.190 nan 0.000 0.436 243 T N 3.068 117.521 114.554 -0.168 0.000 2.886 243 T HA 0.698 5.048 4.350 0.000 0.000 0.292 243 T C -0.452 174.122 174.700 -0.210 0.000 1.012 243 T CA -0.374 61.595 62.100 -0.218 0.000 0.982 243 T CB 1.769 70.540 68.868 -0.162 0.000 1.018 243 T HN 0.922 nan 8.240 nan 0.000 0.451 244 A N 2.436 125.049 122.820 -0.344 0.000 2.277 244 A HA 0.702 5.022 4.320 0.000 0.000 0.318 244 A C 0.246 177.757 177.584 -0.123 0.000 1.339 244 A CA -0.560 51.352 52.037 -0.209 0.000 0.875 244 A CB 0.431 19.261 19.000 -0.283 0.000 1.158 244 A HN 0.669 nan 8.150 nan 0.000 0.514 245 S N 1.924 117.573 115.700 -0.085 0.000 2.586 245 S HA 0.521 4.991 4.470 0.000 0.000 0.274 245 S C 0.824 175.366 174.600 -0.097 0.000 1.281 245 S CA -0.249 57.843 58.200 -0.179 0.000 1.035 245 S CB 0.258 63.266 63.200 -0.320 0.000 0.962 245 S HN 0.856 nan 8.310 nan 0.000 0.512 246 H N 0.642 119.639 119.070 -0.122 0.000 4.803 246 H HA -0.272 4.284 4.556 0.000 0.000 0.060 246 H C 1.173 176.495 175.328 -0.010 0.000 0.602 246 H CA 2.287 58.267 56.048 -0.113 0.000 0.950 246 H CB -2.171 27.491 29.762 -0.167 0.000 0.516 246 H HN 1.060 nan 8.280 nan 0.000 0.809 247 T N -0.669 113.992 114.554 0.179 0.000 3.760 247 T HA -0.243 4.107 4.350 0.000 0.000 0.366 247 T C 1.114 175.843 174.700 0.047 0.000 0.761 247 T CA 2.622 64.809 62.100 0.145 0.000 1.887 247 T CB -2.543 66.472 68.868 0.246 0.000 1.811 247 T HN 0.978 nan 8.240 nan 0.000 0.749 248 T N -2.413 112.149 114.554 0.014 0.000 2.962 248 T HA 0.215 4.565 4.350 0.000 0.000 0.270 248 T C 2.270 176.940 174.700 -0.050 0.000 1.088 248 T CA 1.047 63.133 62.100 -0.024 0.000 1.127 248 T CB -0.477 68.351 68.868 -0.066 0.000 0.883 248 T HN 1.069 nan 8.240 nan 0.000 0.493 249 A N 1.492 124.268 122.820 -0.074 0.000 2.019 249 A HA 0.100 4.420 4.320 0.000 0.000 0.219 249 A C 2.369 179.653 177.584 -0.501 0.000 1.164 249 A CA 1.499 53.470 52.037 -0.111 0.000 0.644 249 A CB -0.857 18.172 19.000 0.048 0.000 0.805 249 A HN 0.570 nan 8.150 nan 0.000 0.449 250 M N -1.263 117.940 119.600 -0.661 0.000 2.267 250 M HA -0.187 4.293 4.480 0.000 0.000 0.263 250 M C 2.034 178.083 176.300 -0.419 0.000 1.063 250 M CA 1.656 56.355 55.300 -1.003 0.000 1.090 250 M CB -0.377 31.998 32.600 -0.374 0.000 1.392 250 M HN 0.681 nan 8.290 nan 0.000 0.422 251 H N -0.870 118.050 119.070 -0.249 0.000 2.489 251 H HA -0.038 4.518 4.556 0.000 0.000 0.293 251 H C 1.048 176.338 175.328 -0.064 0.000 1.066 251 H CA 1.606 57.590 56.048 -0.107 0.000 1.305 251 H CB 0.411 30.136 29.762 -0.061 0.000 1.386 251 H HN 0.357 nan 8.280 nan 0.000 0.551 252 S N 0.282 115.977 115.700 -0.008 0.000 2.539 252 S HA 0.094 4.564 4.470 0.000 0.000 0.221 252 S C -0.402 174.297 174.600 0.165 0.000 0.987 252 S CA -0.507 57.735 58.200 0.071 0.000 0.929 252 S CB 0.092 63.363 63.200 0.118 0.000 0.832 252 S HN 0.189 nan 8.310 nan 0.000 0.492 253 Y N 3.973 124.309 120.300 0.061 0.000 2.379 253 Y HA 0.244 4.794 4.550 0.000 0.000 0.337 253 Y C 0.926 176.856 175.900 0.051 0.000 1.238 253 Y CA -2.123 56.027 58.100 0.083 0.000 1.405 253 Y CB -0.095 38.477 38.460 0.187 0.000 1.310 253 Y HN 0.284 nan 8.280 nan 0.000 0.569 254 N N -0.746 118.086 118.700 0.219 0.000 2.444 254 N HA 0.207 4.947 4.740 0.000 0.000 0.255 254 N C 1.102 176.685 175.510 0.122 0.000 1.255 254 N CA 0.188 53.309 53.050 0.119 0.000 0.933 254 N CB 0.512 39.041 38.487 0.071 0.000 1.143 254 N HN 0.693 nan 8.380 nan 0.000 0.453 255 G N -0.527 108.300 108.800 0.046 0.000 2.422 255 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 255 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 255 G C 1.329 176.221 174.900 -0.013 0.000 1.140 255 G CA 0.644 45.742 45.100 -0.004 0.000 0.775 255 G HN 0.771 nan 8.290 nan 0.000 0.545 256 A N 0.242 123.072 122.820 0.017 0.000 1.873 256 A HA -0.021 4.299 4.320 0.000 0.000 0.215 256 A C 2.195 179.793 177.584 0.022 0.000 1.186 256 A CA 1.656 53.699 52.037 0.010 0.000 0.616 256 A CB -0.720 18.293 19.000 0.023 0.000 0.823 256 A HN 0.452 nan 8.150 nan 0.000 0.442 257 Y N 1.469 121.745 120.300 -0.040 0.000 2.181 257 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 257 Y C 2.562 178.455 175.900 -0.011 0.000 1.146 257 Y CA 2.263 60.328 58.100 -0.058 0.000 1.164 257 Y CB -0.837 37.541 38.460 -0.137 0.000 0.982 257 Y HN 0.304 nan 8.280 nan 0.000 0.515 258 T N -0.876 113.635 114.554 -0.072 0.000 2.720 258 T HA -0.245 4.105 4.350 0.000 0.000 0.268 258 T C 2.161 176.759 174.700 -0.170 0.000 1.037 258 T CA 1.667 63.718 62.100 -0.081 0.000 1.144 258 T CB -0.680 68.195 68.868 0.012 0.000 0.864 258 T HN 0.414 nan 8.240 nan 0.000 0.444 259 S N 0.718 116.309 115.700 -0.181 0.000 2.368 259 S HA -0.136 4.334 4.470 0.000 0.000 0.225 259 S C 2.274 176.823 174.600 -0.084 0.000 1.030 259 S CA 0.905 59.012 58.200 -0.156 0.000 0.999 259 S CB -0.264 62.863 63.200 -0.121 0.000 0.844 259 S HN 0.240 nan 8.310 nan 0.000 0.459 260 R N 0.740 121.162 120.500 -0.131 0.000 2.073 260 R HA -0.054 4.286 4.340 0.000 0.000 0.234 260 R C 2.351 178.567 176.300 -0.141 0.000 1.134 260 R CA 1.626 57.653 56.100 -0.121 0.000 0.952 260 R CB -1.308 28.918 30.300 -0.124 0.000 0.850 260 R HN 0.510 nan 8.270 nan 0.000 0.433 261 L N 0.466 121.516 121.223 -0.289 0.000 2.042 261 L HA -0.114 4.226 4.340 0.000 0.000 0.210 261 L C 2.195 179.076 176.870 0.019 0.000 1.076 261 L CA 1.700 56.411 54.840 -0.215 0.000 0.749 261 L CB -0.748 41.081 42.059 -0.384 0.000 0.893 261 L HN 0.135 nan 8.230 nan 0.000 0.432 262 F N -0.231 119.629 119.950 -0.151 0.000 2.202 262 F HA -0.274 4.253 4.527 0.000 0.000 0.301 262 F C 2.747 178.506 175.800 -0.069 0.000 1.082 262 F CA 1.448 59.389 58.000 -0.099 0.000 1.313 262 F CB -0.181 38.761 39.000 -0.097 0.000 1.024 262 F HN 0.134 nan 8.300 nan 0.000 0.495 263 R N 0.546 121.093 120.500 0.079 0.000 2.073 263 R HA -0.218 4.122 4.340 0.000 0.000 0.234 263 R C 2.224 178.510 176.300 -0.025 0.000 1.134 263 R CA 1.742 57.853 56.100 0.018 0.000 0.952 263 R CB -0.581 29.717 30.300 -0.003 0.000 0.850 263 R HN 0.341 nan 8.270 nan 0.000 0.433 264 L N 1.114 122.312 121.223 -0.041 0.000 2.046 264 L HA -0.103 4.237 4.340 0.000 0.000 0.208 264 L C 1.992 178.847 176.870 -0.025 0.000 1.077 264 L CA 1.602 56.405 54.840 -0.061 0.000 0.747 264 L CB -0.387 41.641 42.059 -0.052 0.000 0.896 264 L HN 0.255 nan 8.230 nan 0.000 0.432 265 L N -0.459 120.745 121.223 -0.032 0.000 2.042 265 L HA -0.226 4.114 4.340 0.000 0.000 0.210 265 L C 2.649 179.516 176.870 -0.004 0.000 1.076 265 L CA 1.679 56.517 54.840 -0.004 0.000 0.749 265 L CB -0.805 41.132 42.059 -0.204 0.000 0.893 265 L HN 0.290 nan 8.230 nan 0.000 0.432 266 K N 0.731 121.095 120.400 -0.060 0.000 2.025 266 K HA -0.127 4.193 4.320 0.000 0.000 0.207 266 K C 2.068 178.680 176.600 0.019 0.000 1.049 266 K CA 1.675 57.946 56.287 -0.026 0.000 0.933 266 K CB -0.270 32.216 32.500 -0.024 0.000 0.714 266 K HN 0.107 nan 8.250 nan 0.000 0.438 267 M N 0.534 120.146 119.600 0.020 0.000 2.159 267 M HA -0.160 4.320 4.480 0.000 0.000 0.263 267 M C 2.128 178.536 176.300 0.181 0.000 1.063 267 M CA 1.986 57.327 55.300 0.067 0.000 1.110 267 M CB -0.422 32.163 32.600 -0.025 0.000 1.374 267 M HN 0.321 nan 8.290 nan 0.000 0.411 268 S N -0.376 115.410 115.700 0.143 0.000 2.423 268 S HA 0.023 4.493 4.470 0.000 0.000 0.231 268 S C 1.755 176.426 174.600 0.118 0.000 1.014 268 S CA 0.908 59.223 58.200 0.192 0.000 0.965 268 S CB -0.701 62.581 63.200 0.136 0.000 0.785 268 S HN 0.680 nan 8.310 nan 0.000 0.495 269 G N 1.725 110.573 108.800 0.079 0.000 2.155 269 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 269 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 269 G C 0.172 175.082 174.900 0.016 0.000 0.983 269 G CA 0.404 45.528 45.100 0.040 0.000 0.676 269 G HN 1.147 nan 8.290 nan 0.000 0.528 270 I N -2.093 118.485 120.570 0.014 0.000 3.004 270 I HA 0.501 4.671 4.170 0.000 0.000 0.287 270 I C 0.135 176.154 176.117 -0.163 0.000 1.144 270 I CA -0.922 60.321 61.300 -0.094 0.000 1.353 270 I CB 0.548 38.451 38.000 -0.162 0.000 1.417 270 I HN -0.000 nan 8.210 nan 0.000 0.602 271 N N 2.597 121.133 118.700 -0.275 0.000 2.472 271 N HA 0.505 5.245 4.740 0.000 0.000 0.289 271 N C -1.422 173.775 175.510 -0.523 0.000 1.156 271 N CA -0.211 52.704 53.050 -0.226 0.000 0.940 271 N CB 1.709 40.109 38.487 -0.144 0.000 1.200 271 N HN 0.461 nan 8.380 nan 0.000 0.511 272 F N 0.005 119.924 119.950 -0.052 0.000 2.540 272 F HA 0.413 4.940 4.527 0.000 0.000 0.317 272 F C -0.043 175.739 175.800 -0.030 0.000 1.104 272 F CA -0.882 57.096 58.000 -0.036 0.000 0.913 272 F CB 1.764 40.742 39.000 -0.038 0.000 1.170 272 F HN -0.038 nan 8.300 nan 0.000 0.450 273 V N 2.773 122.739 119.914 0.087 0.000 2.448 273 V HA 0.811 4.931 4.120 0.000 0.000 0.295 273 V C -0.323 175.771 176.094 0.000 0.000 1.025 273 V CA -0.783 61.535 62.300 0.030 0.000 0.859 273 V CB 1.478 33.267 31.823 -0.058 0.000 0.988 273 V HN 0.885 nan 8.190 nan 0.000 0.431 274 A N 3.897 126.778 122.820 0.101 0.000 2.325 274 A HA 0.782 5.102 4.320 0.000 0.000 0.333 274 A C -0.248 177.284 177.584 -0.088 0.000 1.155 274 A CA -0.707 51.366 52.037 0.060 0.000 0.814 274 A CB 0.642 19.791 19.000 0.249 0.000 1.206 274 A HN 0.897 nan 8.150 nan 0.000 0.482 275 N N 2.687 121.254 118.700 -0.222 0.000 2.841 275 N HA 0.316 5.056 4.740 0.000 0.000 0.257 275 N C -2.425 172.902 175.510 -0.306 0.000 1.396 275 N CA -1.330 51.539 53.050 -0.301 0.000 0.823 275 N CB 1.723 39.986 38.487 -0.372 0.000 1.162 275 N HN 0.332 nan 8.380 nan 0.000 0.503 276 P HA -0.224 nan 4.420 nan 0.000 0.216 276 P C 1.098 178.215 177.300 -0.304 0.000 1.157 276 P CA 1.165 64.014 63.100 -0.419 0.000 0.880 276 P CB 0.399 31.717 31.700 -0.636 0.000 0.791 277 L N -1.589 119.406 121.223 -0.380 0.000 2.046 277 L HA -0.128 4.212 4.340 0.000 0.000 0.208 277 L C 2.413 179.117 176.870 -0.276 0.000 1.077 277 L CA 1.287 55.904 54.840 -0.372 0.000 0.747 277 L CB -0.982 40.652 42.059 -0.709 0.000 0.896 277 L HN -0.119 nan 8.230 nan 0.000 0.432 278 V N -0.118 119.609 119.914 -0.311 0.000 2.446 278 V HA -0.179 3.941 4.120 0.000 0.000 0.244 278 V C 1.964 178.059 176.094 0.001 0.000 1.039 278 V CA 1.732 63.992 62.300 -0.066 0.000 1.045 278 V CB -0.654 31.126 31.823 -0.071 0.000 0.681 278 V HN 0.472 nan 8.190 nan 0.000 0.459 279 N N 0.236 118.890 118.700 -0.076 0.000 2.104 279 N HA -0.166 4.574 4.740 0.000 0.000 0.190 279 N C 1.928 177.397 175.510 -0.069 0.000 1.024 279 N CA 1.481 54.481 53.050 -0.083 0.000 0.853 279 N CB -0.161 38.268 38.487 -0.096 0.000 1.008 279 N HN 0.432 nan 8.380 nan 0.000 0.424 280 I N 0.450 120.990 120.570 -0.050 0.000 2.493 280 I HA -0.262 3.908 4.170 0.000 0.000 0.254 280 I C 2.274 178.422 176.117 0.052 0.000 1.160 280 I CA 1.250 62.534 61.300 -0.026 0.000 1.445 280 I CB -0.005 37.978 38.000 -0.028 0.000 1.086 280 I HN 0.241 nan 8.210 nan 0.000 0.433 281 H N 0.860 119.929 119.070 -0.002 0.000 2.355 281 H HA 0.006 4.562 4.556 0.000 0.000 0.303 281 H C 1.869 177.204 175.328 0.011 0.000 1.061 281 H CA 1.713 57.784 56.048 0.038 0.000 1.368 281 H CB -0.217 29.635 29.762 0.150 0.000 1.412 281 H HN 0.275 nan 8.280 nan 0.000 0.523 282 L N 0.064 121.150 121.223 -0.229 0.000 2.341 282 L HA 0.060 4.400 4.340 0.000 0.000 0.214 282 L C 0.618 177.396 176.870 -0.154 0.000 1.115 282 L CA 0.119 54.787 54.840 -0.287 0.000 0.820 282 L CB -0.185 41.752 42.059 -0.203 0.000 0.944 282 L HN 0.260 nan 8.230 nan 0.000 0.452 283 Q N 0.062 119.796 119.800 -0.111 0.000 2.260 283 Q HA 0.333 4.673 4.340 0.000 0.000 0.238 283 Q C 1.040 177.000 176.000 -0.065 0.000 0.948 283 Q CA 0.512 56.273 55.803 -0.070 0.000 0.895 283 Q CB 0.974 29.650 28.738 -0.102 0.000 1.218 283 Q HN 0.289 nan 8.270 nan 0.000 0.470 284 G N 1.240 110.032 108.800 -0.014 0.000 2.162 284 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 284 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 284 G C 0.854 175.706 174.900 -0.080 0.000 0.976 284 G CA 0.350 45.433 45.100 -0.027 0.000 0.655 284 G HN 0.450 nan 8.290 nan 0.000 0.533 285 R N -0.707 119.708 120.500 -0.142 0.000 2.280 285 R HA 0.143 4.484 4.340 0.000 0.000 0.207 285 R C 1.527 177.491 176.300 -0.560 0.000 1.043 285 R CA 0.970 56.849 56.100 -0.369 0.000 1.006 285 R CB -0.378 29.625 30.300 -0.495 0.000 0.885 285 R HN 0.555 nan 8.270 nan 0.000 0.467 286 F N 0.076 120.036 119.950 0.016 0.000 2.695 286 F HA 0.194 4.721 4.527 0.000 0.000 0.303 286 F C 0.440 176.241 175.800 0.002 0.000 1.091 286 F CA -0.539 57.476 58.000 0.025 0.000 1.300 286 F CB 0.316 39.351 39.000 0.058 0.000 1.071 286 F HN -0.251 nan 8.300 nan 0.000 0.578 287 D N -0.058 120.379 120.400 0.061 0.000 2.312 287 D HA 0.219 4.859 4.640 0.000 0.000 0.248 287 D C 1.179 177.431 176.300 -0.080 0.000 1.086 287 D CA 0.287 54.294 54.000 0.011 0.000 0.948 287 D CB 1.659 42.446 40.800 -0.021 0.000 1.162 287 D HN 0.071 nan 8.370 nan 0.000 0.446 288 T N -1.473 113.044 114.554 -0.062 0.000 3.555 288 T HA 0.181 4.531 4.350 0.000 0.000 0.201 288 T C -0.127 174.402 174.700 -0.284 0.000 0.850 288 T CA 0.224 62.261 62.100 -0.104 0.000 1.646 288 T CB -0.157 68.741 68.868 0.051 0.000 1.774 288 T HN 0.360 nan 8.240 nan 0.000 0.447 289 Y N 2.151 122.469 120.300 0.029 0.000 2.433 289 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 289 Y C -2.202 173.717 175.900 0.031 0.000 1.026 289 Y CA -2.209 55.907 58.100 0.028 0.000 1.037 289 Y CB 1.220 39.692 38.460 0.021 0.000 1.245 289 Y HN 0.434 nan 8.280 nan 0.000 0.443 290 P HA 0.266 nan 4.420 nan 0.000 0.272 290 P C -1.351 175.985 177.300 0.061 0.000 1.240 290 P CA -0.621 62.587 63.100 0.180 0.000 0.791 290 P CB 1.394 33.172 31.700 0.130 0.000 0.978 291 K N 1.026 121.438 120.400 0.020 0.000 2.323 291 K HA 0.227 4.547 4.320 0.000 0.000 0.259 291 K C 0.508 177.114 176.600 0.009 0.000 0.947 291 K CA -0.821 55.433 56.287 -0.055 0.000 0.819 291 K CB 1.330 33.725 32.500 -0.174 0.000 1.109 291 K HN 0.485 nan 8.250 nan 0.000 0.429 292 R N 3.136 123.652 120.500 0.027 0.000 2.679 292 R HA 0.176 4.516 4.340 0.000 0.000 0.269 292 R C 0.291 176.552 176.300 -0.064 0.000 1.076 292 R CA -0.131 56.008 56.100 0.065 0.000 1.160 292 R CB 0.758 31.144 30.300 0.142 0.000 1.054 292 R HN 0.654 nan 8.270 nan 0.000 0.507 293 R N 0.715 121.126 120.500 -0.147 0.000 2.062 293 R HA 0.029 4.369 4.340 0.000 0.000 0.229 293 R C 1.046 177.071 176.300 -0.460 0.000 1.128 293 R CA 1.324 57.270 56.100 -0.258 0.000 0.960 293 R CB -0.251 29.960 30.300 -0.147 0.000 0.855 293 R HN 1.055 nan 8.270 nan 0.000 0.432 294 G N 0.200 108.372 108.800 -1.047 0.000 2.141 294 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 294 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 294 G C -0.149 174.536 174.900 -0.359 0.000 0.982 294 G CA -0.167 44.563 45.100 -0.616 0.000 0.662 294 G HN 0.087 nan 8.290 nan 0.000 0.527 295 I N 0.926 121.299 120.570 -0.329 0.000 2.488 295 I HA 0.558 4.729 4.170 0.000 0.000 0.299 295 I C 1.274 177.439 176.117 0.081 0.000 0.984 295 I CA -0.332 60.924 61.300 -0.072 0.000 1.250 295 I CB 1.430 39.402 38.000 -0.046 0.000 1.389 295 I HN 0.095 nan 8.210 nan 0.000 0.488 296 T N 3.958 118.558 114.554 0.077 0.000 2.680 296 T HA 0.097 4.447 4.350 0.000 0.000 0.314 296 T C 0.743 175.509 174.700 0.110 0.000 1.045 296 T CA -0.222 61.931 62.100 0.088 0.000 1.025 296 T CB 0.263 69.175 68.868 0.074 0.000 1.000 296 T HN 0.469 nan 8.240 nan 0.000 0.535 297 R N 2.435 122.983 120.500 0.081 0.000 4.576 297 R HA 0.142 4.482 4.340 0.000 0.000 0.185 297 R C 1.523 177.885 176.300 0.103 0.000 1.837 297 R CA -0.339 55.818 56.100 0.095 0.000 1.520 297 R CB -0.568 29.800 30.300 0.114 0.000 1.403 297 R HN 0.391 nan 8.270 nan 0.000 0.831 298 V N 1.124 121.103 119.914 0.107 0.000 2.287 298 V HA -0.347 3.774 4.120 0.000 0.000 0.248 298 V C 2.540 178.682 176.094 0.080 0.000 1.053 298 V CA 1.921 64.283 62.300 0.104 0.000 1.027 298 V CB -0.404 31.535 31.823 0.193 0.000 0.646 298 V HN 0.538 nan 8.190 nan 0.000 0.447 299 K N 0.037 120.485 120.400 0.080 0.000 2.032 299 K HA -0.263 4.057 4.320 0.000 0.000 0.209 299 K C 2.098 178.735 176.600 0.061 0.000 1.048 299 K CA 2.077 58.399 56.287 0.058 0.000 0.927 299 K CB -0.096 32.431 32.500 0.044 0.000 0.712 299 K HN 0.461 nan 8.250 nan 0.000 0.441 300 E N 0.419 120.663 120.200 0.074 0.000 2.106 300 E HA -0.122 4.228 4.350 0.000 0.000 0.192 300 E C 1.962 178.722 176.600 0.267 0.000 0.984 300 E CA 1.431 57.892 56.400 0.101 0.000 0.806 300 E CB -0.084 29.592 29.700 -0.040 0.000 0.750 300 E HN 0.338 nan 8.360 nan 0.000 0.458 301 M N -0.148 119.587 119.600 0.225 0.000 2.086 301 M HA -0.157 4.323 4.480 0.000 0.000 0.261 301 M C 2.064 178.382 176.300 0.030 0.000 1.067 301 M CA 1.350 56.678 55.300 0.048 0.000 1.116 301 M CB -0.314 32.204 32.600 -0.137 0.000 1.348 301 M HN 0.113 nan 8.290 nan 0.000 0.407 302 L N -0.279 120.969 121.223 0.042 0.000 2.046 302 L HA -0.223 4.117 4.340 0.000 0.000 0.208 302 L C 2.241 179.138 176.870 0.045 0.000 1.077 302 L CA 1.425 56.291 54.840 0.043 0.000 0.747 302 L CB -0.664 41.425 42.059 0.049 0.000 0.896 302 L HN 0.349 nan 8.230 nan 0.000 0.432 303 E N -0.581 119.653 120.200 0.057 0.000 2.204 303 E HA -0.139 4.211 4.350 0.000 0.000 0.194 303 E C 1.963 178.597 176.600 0.057 0.000 0.989 303 E CA 1.169 57.598 56.400 0.049 0.000 0.824 303 E CB 0.050 29.774 29.700 0.039 0.000 0.756 303 E HN 0.317 nan 8.360 nan 0.000 0.477 304 S N -0.794 114.959 115.700 0.089 0.000 2.575 304 S HA 0.150 4.620 4.470 0.000 0.000 0.215 304 S C 1.142 175.758 174.600 0.027 0.000 0.966 304 S CA 0.449 58.703 58.200 0.090 0.000 0.911 304 S CB 0.873 64.198 63.200 0.209 0.000 0.780 304 S HN 0.480 nan 8.310 nan 0.000 0.514 305 G N 1.805 110.607 108.800 0.004 0.000 2.160 305 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 305 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 305 G C -0.005 174.858 174.900 -0.062 0.000 1.008 305 G CA -0.106 44.978 45.100 -0.027 0.000 0.724 305 G HN 0.518 nan 8.290 nan 0.000 0.514 306 I N 0.490 121.010 120.570 -0.084 0.000 2.365 306 I HA 0.181 4.351 4.170 0.000 0.000 0.291 306 I C 0.631 176.692 176.117 -0.093 0.000 1.004 306 I CA -0.860 60.378 61.300 -0.104 0.000 1.311 306 I CB 1.100 38.950 38.000 -0.250 0.000 1.401 306 I HN 0.138 nan 8.210 nan 0.000 0.491 307 N N 5.866 124.527 118.700 -0.067 0.000 2.431 307 N HA 0.238 4.978 4.740 0.000 0.000 0.265 307 N C -1.091 174.432 175.510 0.022 0.000 1.184 307 N CA 0.153 53.116 53.050 -0.144 0.000 0.943 307 N CB 0.782 39.175 38.487 -0.156 0.000 1.080 307 N HN 0.368 nan 8.380 nan 0.000 0.477 308 V N 4.280 124.195 119.914 0.000 0.000 2.876 308 V HA 0.771 4.891 4.120 0.000 0.000 0.312 308 V C -0.615 175.527 176.094 0.081 0.000 1.085 308 V CA -0.495 61.861 62.300 0.094 0.000 0.945 308 V CB 0.974 32.832 31.823 0.059 0.000 1.017 308 V HN 1.028 nan 8.190 nan 0.000 0.428 309 C N 3.603 122.927 119.300 0.040 0.000 3.323 309 C HA 0.826 5.286 4.460 0.000 0.000 0.324 309 C C -1.481 173.558 174.990 0.082 0.000 1.428 309 C CA -0.900 58.094 59.018 -0.041 0.000 1.368 309 C CB 1.460 29.221 27.740 0.035 0.000 1.731 309 C HN 0.679 nan 8.230 nan 0.000 0.455 310 F N 1.100 121.045 119.950 -0.008 0.000 2.495 310 F HA 0.774 5.301 4.527 0.000 0.000 0.327 310 F C 0.788 176.552 175.800 -0.059 0.000 1.103 310 F CA -0.340 57.630 58.000 -0.051 0.000 0.949 310 F CB 1.822 40.786 39.000 -0.059 0.000 1.142 310 F HN 1.148 nan 8.300 nan 0.000 0.457 311 G N 0.104 108.955 108.800 0.085 0.000 2.511 311 G HA2 0.305 4.265 3.960 0.000 0.000 0.318 311 G HA3 0.305 4.265 3.960 0.000 0.000 0.318 311 G C -0.145 174.734 174.900 -0.035 0.000 1.210 311 G CA -0.356 44.759 45.100 0.026 0.000 0.969 311 G HN 0.795 nan 8.290 nan 0.000 0.484 312 H N -0.927 118.102 119.070 -0.069 0.000 2.497 312 H HA 0.037 4.593 4.556 0.000 0.000 0.282 312 H C 1.722 176.968 175.328 -0.137 0.000 1.003 312 H CA 1.363 57.345 56.048 -0.110 0.000 1.307 312 H CB 0.441 30.181 29.762 -0.037 0.000 1.437 312 H HN 0.674 nan 8.280 nan 0.000 0.544 313 D N -0.672 119.800 120.400 0.121 0.000 4.018 313 D HA -0.253 4.388 4.640 0.000 0.000 0.207 313 D C -0.139 176.323 176.300 0.270 0.000 1.219 313 D CA 2.046 56.135 54.000 0.149 0.000 2.366 313 D CB -1.465 39.285 40.800 -0.083 0.000 1.202 313 D HN 0.463 nan 8.370 nan 0.000 0.414 314 A N -0.542 122.422 122.820 0.241 0.000 2.475 314 A HA 0.679 4.999 4.320 0.000 0.000 0.301 314 A C -1.011 176.785 177.584 0.354 0.000 1.059 314 A CA -0.014 52.196 52.037 0.287 0.000 0.710 314 A CB 2.486 21.694 19.000 0.348 0.000 1.288 314 A HN 0.420 nan 8.150 nan 0.000 0.408 315 V N 1.989 122.062 119.914 0.265 0.000 2.419 315 V HA 0.408 4.528 4.120 0.000 0.000 0.287 315 V C -0.281 176.030 176.094 0.361 0.000 1.017 315 V CA -0.143 62.334 62.300 0.294 0.000 0.844 315 V CB 0.401 32.260 31.823 0.059 0.000 1.011 315 V HN 1.231 nan 8.190 nan 0.000 0.429 316 F N 4.473 124.574 119.950 0.252 0.000 2.667 316 F HA -0.235 4.292 4.527 0.000 0.000 0.250 316 F C 0.153 176.003 175.800 0.084 0.000 1.029 316 F CA 1.300 59.389 58.000 0.148 0.000 0.944 316 F CB -0.312 38.770 39.000 0.137 0.000 0.994 316 F HN 0.860 nan 8.300 nan 0.000 0.842 317 D N 1.875 122.192 120.400 -0.139 0.000 2.812 317 D HA 0.446 5.086 4.640 0.000 0.000 0.318 317 D C -2.501 173.644 176.300 -0.260 0.000 1.234 317 D CA -1.120 52.764 54.000 -0.194 0.000 0.989 317 D CB 0.703 41.511 40.800 0.013 0.000 1.442 317 D HN -0.101 nan 8.370 nan 0.000 0.537 318 P HA -0.066 nan 4.420 nan 0.000 0.217 318 P C 0.609 177.585 177.300 -0.540 0.000 1.148 318 P CA 1.503 64.213 63.100 -0.651 0.000 0.828 318 P CB 0.036 31.046 31.700 -1.150 0.000 0.783 319 W N -3.397 117.919 121.300 0.027 0.000 3.278 319 W HA 0.310 4.970 4.660 0.000 0.000 0.308 319 W C 0.093 176.818 176.519 0.344 0.000 1.253 319 W CA 0.147 57.557 57.345 0.108 0.000 1.759 319 W CB -0.034 29.421 29.460 -0.009 0.000 1.093 319 W HN -0.023 nan 8.180 nan 0.000 0.648 320 Y N 2.036 122.483 120.300 0.245 0.000 2.262 320 Y HA 0.170 4.720 4.550 0.000 0.000 0.317 320 Y C -2.030 173.931 175.900 0.102 0.000 1.230 320 Y CA -1.286 56.922 58.100 0.180 0.000 1.166 320 Y CB 1.694 40.292 38.460 0.230 0.000 1.254 320 Y HN -0.312 nan 8.280 nan 0.000 0.405 321 P HA 0.048 nan 4.420 nan 0.000 0.245 321 P C -0.341 176.972 177.300 0.023 0.000 1.212 321 P CA 0.931 63.968 63.100 -0.105 0.000 0.774 321 P CB 1.006 32.698 31.700 -0.013 0.000 0.999 322 L N -1.738 119.236 121.223 -0.414 0.000 2.225 322 L HA 0.791 5.131 4.340 0.000 0.000 0.257 322 L C 0.335 177.408 176.870 0.339 0.000 1.101 322 L CA -0.535 54.245 54.840 -0.100 0.000 1.073 322 L CB 0.792 42.670 42.059 -0.302 0.000 1.627 322 L HN -0.033 nan 8.230 nan 0.000 0.518 323 G N -0.183 108.865 108.800 0.413 0.000 2.697 323 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 323 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 323 G C -0.231 174.875 174.900 0.342 0.000 1.179 323 G CA -0.184 45.247 45.100 0.552 0.000 0.765 323 G HN 0.846 nan 8.290 nan 0.000 0.649 324 T N -1.464 113.243 114.554 0.255 0.000 3.337 324 T HA 0.684 5.034 4.350 0.000 0.000 0.299 324 T C 1.298 176.122 174.700 0.208 0.000 0.998 324 T CA 1.431 63.563 62.100 0.053 0.000 0.948 324 T CB 0.464 69.206 68.868 -0.211 0.000 1.170 324 T HN 2.689 nan 8.240 nan 0.000 0.508 325 A N 1.486 124.403 122.820 0.161 0.000 2.791 325 A HA -0.181 4.139 4.320 0.000 0.000 0.292 325 A C 0.286 177.957 177.584 0.146 0.000 1.487 325 A CA 0.639 52.688 52.037 0.019 0.000 0.760 325 A CB -2.468 16.608 19.000 0.126 0.000 1.031 325 A HN 0.691 nan 8.150 nan 0.000 0.503 326 N N 0.036 118.856 118.700 0.200 0.000 2.457 326 N HA 0.451 5.191 4.740 0.000 0.000 0.250 326 N C 1.176 176.687 175.510 0.003 0.000 0.982 326 N CA -0.593 52.497 53.050 0.067 0.000 0.941 326 N CB 0.443 38.944 38.487 0.024 0.000 1.120 326 N HN 0.278 nan 8.380 nan 0.000 0.505 327 M N 3.368 122.875 119.600 -0.156 0.000 2.229 327 M HA -0.036 4.444 4.480 0.000 0.000 0.264 327 M C 1.773 177.900 176.300 -0.288 0.000 1.063 327 M CA 0.921 56.063 55.300 -0.262 0.000 1.114 327 M CB -0.756 31.553 32.600 -0.485 0.000 1.387 327 M HN 0.540 nan 8.290 nan 0.000 0.420 328 L N -0.456 120.562 121.223 -0.342 0.000 2.201 328 L HA -0.208 4.132 4.340 0.000 0.000 0.212 328 L C 2.620 179.445 176.870 -0.074 0.000 1.105 328 L CA 1.033 55.765 54.840 -0.180 0.000 0.775 328 L CB -0.482 41.505 42.059 -0.120 0.000 0.913 328 L HN 0.433 nan 8.230 nan 0.000 0.440 329 Q N -0.306 119.439 119.800 -0.091 0.000 2.123 329 Q HA -0.142 4.199 4.340 0.000 0.000 0.199 329 Q C 2.255 178.212 176.000 -0.072 0.000 0.966 329 Q CA 1.212 56.964 55.803 -0.084 0.000 0.845 329 Q CB 0.222 28.909 28.738 -0.085 0.000 0.907 329 Q HN 0.322 nan 8.270 nan 0.000 0.439 330 V N 1.254 121.097 119.914 -0.118 0.000 2.295 330 V HA -0.268 3.852 4.120 0.000 0.000 0.246 330 V C 2.318 178.344 176.094 -0.113 0.000 1.049 330 V CA 1.593 63.778 62.300 -0.192 0.000 1.024 330 V CB -0.659 31.058 31.823 -0.176 0.000 0.648 330 V HN 0.422 nan 8.190 nan 0.000 0.447 331 L N -0.125 121.125 121.223 0.045 0.000 2.012 331 L HA -0.228 4.112 4.340 0.000 0.000 0.210 331 L C 2.536 179.505 176.870 0.166 0.000 1.073 331 L CA 2.334 57.302 54.840 0.214 0.000 0.748 331 L CB -1.098 41.051 42.059 0.151 0.000 0.891 331 L HN 0.510 nan 8.230 nan 0.000 0.431 332 H N -0.824 118.256 119.070 0.017 0.000 2.319 332 H HA -0.257 4.299 4.556 0.000 0.000 0.297 332 H C 2.123 177.510 175.328 0.099 0.000 1.097 332 H CA 2.569 58.654 56.048 0.062 0.000 1.285 332 H CB -0.030 29.726 29.762 -0.011 0.000 1.368 332 H HN 0.424 nan 8.280 nan 0.000 0.495 333 M N 0.679 120.339 119.600 0.101 0.000 2.086 333 M HA -0.033 4.447 4.480 0.000 0.000 0.261 333 M C 2.604 178.849 176.300 -0.090 0.000 1.067 333 M CA 1.976 57.259 55.300 -0.028 0.000 1.116 333 M CB -0.989 31.549 32.600 -0.103 0.000 1.348 333 M HN 0.284 nan 8.290 nan 0.000 0.407 334 G N 0.029 108.692 108.800 -0.230 0.000 2.440 334 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 334 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 334 G C 1.517 176.455 174.900 0.064 0.000 1.154 334 G CA 1.174 46.085 45.100 -0.314 0.000 0.767 334 G HN 0.512 nan 8.290 nan 0.000 0.552 335 L N -0.543 120.757 121.223 0.129 0.000 2.083 335 L HA -0.077 4.263 4.340 0.000 0.000 0.209 335 L C 2.707 179.549 176.870 -0.047 0.000 1.083 335 L CA 1.204 56.078 54.840 0.057 0.000 0.752 335 L CB -0.471 41.578 42.059 -0.017 0.000 0.899 335 L HN 0.214 nan 8.230 nan 0.000 0.433 336 H N -1.151 117.849 119.070 -0.116 0.000 2.299 336 H HA -0.112 4.444 4.556 0.000 0.000 0.302 336 H C 2.264 177.561 175.328 -0.051 0.000 1.078 336 H CA 1.603 57.586 56.048 -0.109 0.000 1.323 336 H CB -0.253 29.408 29.762 -0.168 0.000 1.381 336 H HN -0.032 nan 8.280 nan 0.000 0.498 337 V N -0.502 119.459 119.914 0.078 0.000 2.515 337 V HA -0.234 3.886 4.120 0.000 0.000 0.250 337 V C 2.026 178.149 176.094 0.049 0.000 1.058 337 V CA 1.533 63.856 62.300 0.037 0.000 1.064 337 V CB -0.377 31.434 31.823 -0.019 0.000 0.675 337 V HN 0.590 nan 8.190 nan 0.000 0.461 338 C N -0.654 118.682 119.300 0.060 0.000 2.626 338 C HA 0.171 4.631 4.460 0.000 0.000 0.266 338 C C 1.369 176.395 174.990 0.060 0.000 1.317 338 C CA -0.438 58.631 59.018 0.085 0.000 1.716 338 C CB -1.538 26.285 27.740 0.139 0.000 1.819 338 C HN 0.715 nan 8.230 nan 0.000 0.578 339 Q N -0.665 119.154 119.800 0.032 0.000 2.468 339 Q HA -0.207 4.133 4.340 0.000 0.000 0.289 339 Q C -0.344 175.656 176.000 0.000 0.000 1.299 339 Q CA 0.384 56.190 55.803 0.004 0.000 0.838 339 Q CB -1.512 27.237 28.738 0.018 0.000 1.195 339 Q HN 0.684 nan 8.270 nan 0.000 0.456 340 L N 0.508 121.731 121.223 -0.001 0.000 2.598 340 L HA 0.198 4.538 4.340 0.000 0.000 0.241 340 L C 0.919 177.771 176.870 -0.031 0.000 1.244 340 L CA -0.277 54.565 54.840 0.003 0.000 1.198 340 L CB 0.159 42.237 42.059 0.031 0.000 1.448 340 L HN 0.305 nan 8.230 nan 0.000 0.406 341 M N -0.076 119.501 119.600 -0.038 0.000 2.356 341 M HA 0.242 4.722 4.480 0.000 0.000 0.262 341 M C 1.044 177.355 176.300 0.018 0.000 1.097 341 M CA -0.032 55.237 55.300 -0.051 0.000 0.991 341 M CB 0.245 32.788 32.600 -0.096 0.000 1.450 341 M HN 0.320 nan 8.290 nan 0.000 0.495 342 G N -0.871 107.949 108.800 0.032 0.000 2.527 342 G HA2 0.096 4.056 3.960 0.000 0.000 0.248 342 G HA3 0.096 4.056 3.960 0.000 0.000 0.248 342 G C 0.322 175.285 174.900 0.105 0.000 1.231 342 G CA -0.290 44.852 45.100 0.070 0.000 0.838 342 G HN 0.353 nan 8.290 nan 0.000 0.570 343 Y N 1.538 121.853 120.300 0.025 0.000 2.114 343 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 343 Y C 2.589 178.516 175.900 0.045 0.000 1.165 343 Y CA 2.722 60.826 58.100 0.007 0.000 1.148 343 Y CB -0.341 38.035 38.460 -0.140 0.000 0.972 343 Y HN 0.492 nan 8.280 nan 0.000 0.504 344 G N -0.718 108.136 108.800 0.089 0.000 2.422 344 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 344 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 344 G C 1.422 176.303 174.900 -0.032 0.000 1.146 344 G CA 0.877 45.990 45.100 0.021 0.000 0.769 344 G HN 0.517 nan 8.290 nan 0.000 0.547 345 Q N -0.272 119.524 119.800 -0.007 0.000 2.084 345 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 345 Q C 2.574 178.556 176.000 -0.030 0.000 0.978 345 Q CA 0.983 56.779 55.803 -0.011 0.000 0.844 345 Q CB -0.170 28.570 28.738 0.004 0.000 0.898 345 Q HN 0.530 nan 8.270 nan 0.000 0.426 346 I N 0.723 121.274 120.570 -0.033 0.000 2.202 346 I HA -0.253 3.917 4.170 0.000 0.000 0.242 346 I C 2.152 178.242 176.117 -0.046 0.000 1.091 346 I CA 0.990 62.274 61.300 -0.027 0.000 1.368 346 I CB -0.266 37.759 38.000 0.041 0.000 1.058 346 I HN 0.219 nan 8.210 nan 0.000 0.410 347 N N 1.084 119.715 118.700 -0.116 0.000 2.104 347 N HA -0.213 4.528 4.740 0.000 0.000 0.190 347 N C 1.267 176.753 175.510 -0.040 0.000 1.024 347 N CA 1.557 54.547 53.050 -0.101 0.000 0.853 347 N CB -0.078 38.263 38.487 -0.243 0.000 1.008 347 N HN 0.192 nan 8.380 nan 0.000 0.424 348 D N -1.069 119.303 120.400 -0.047 0.000 2.363 348 D HA 0.074 4.714 4.640 0.000 0.000 0.226 348 D C 1.643 177.902 176.300 -0.068 0.000 1.020 348 D CA 0.405 54.381 54.000 -0.040 0.000 0.892 348 D CB -0.590 40.189 40.800 -0.034 0.000 0.900 348 D HN 0.421 nan 8.370 nan 0.000 0.531 349 G N 0.919 109.686 108.800 -0.055 0.000 2.475 349 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 349 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 349 G C 1.647 176.507 174.900 -0.067 0.000 1.125 349 G CA 0.213 45.272 45.100 -0.067 0.000 0.755 349 G HN 0.305 nan 8.290 nan 0.000 0.565 350 L N 0.525 121.745 121.223 -0.006 0.000 2.187 350 L HA -0.127 4.213 4.340 0.000 0.000 0.213 350 L C 2.544 179.417 176.870 0.005 0.000 1.100 350 L CA 0.760 55.636 54.840 0.060 0.000 0.765 350 L CB -0.454 41.673 42.059 0.114 0.000 0.904 350 L HN 0.176 nan 8.230 nan 0.000 0.437 351 N N 0.375 119.010 118.700 -0.109 0.000 2.223 351 N HA -0.146 4.594 4.740 0.000 0.000 0.185 351 N C 1.846 177.098 175.510 -0.429 0.000 1.016 351 N CA 1.156 54.051 53.050 -0.259 0.000 0.863 351 N CB -0.259 37.923 38.487 -0.510 0.000 0.983 351 N HN 0.369 nan 8.380 nan 0.000 0.429 352 L N 0.498 121.480 121.223 -0.401 0.000 2.362 352 L HA -0.064 4.276 4.340 0.000 0.000 0.219 352 L C 1.037 177.802 176.870 -0.176 0.000 1.134 352 L CA 0.587 55.188 54.840 -0.398 0.000 0.807 352 L CB -0.179 41.467 42.059 -0.689 0.000 0.927 352 L HN 0.186 nan 8.230 nan 0.000 0.447 353 I N -5.199 115.343 120.570 -0.046 0.000 4.050 353 I HA 0.203 4.373 4.170 0.000 0.000 0.327 353 I C 0.988 177.217 176.117 0.187 0.000 1.473 353 I CA 0.051 61.392 61.300 0.069 0.000 1.124 353 I CB -0.565 37.452 38.000 0.028 0.000 1.129 353 I HN 0.020 nan 8.210 nan 0.000 0.428 354 T N -3.627 110.994 114.554 0.112 0.000 2.977 354 T HA 0.249 4.599 4.350 0.000 0.000 0.152 354 T C 1.533 176.209 174.700 -0.041 0.000 0.867 354 T CA 0.258 62.426 62.100 0.114 0.000 0.917 354 T CB -0.279 68.635 68.868 0.077 0.000 2.051 354 T HN 0.103 nan 8.240 nan 0.000 0.350 355 H N 1.182 120.341 119.070 0.150 0.000 2.352 355 H HA -0.060 4.496 4.556 0.000 0.000 0.299 355 H C 2.276 177.650 175.328 0.077 0.000 1.097 355 H CA 2.227 58.350 56.048 0.126 0.000 1.311 355 H CB -0.532 29.340 29.762 0.184 0.000 1.377 355 H HN 0.648 nan 8.280 nan 0.000 0.504 356 H N -0.216 118.878 119.070 0.040 0.000 2.389 356 H HA -0.039 4.517 4.556 0.000 0.000 0.299 356 H C 2.320 177.594 175.328 -0.090 0.000 1.081 356 H CA 0.770 56.800 56.048 -0.030 0.000 1.345 356 H CB 0.400 30.134 29.762 -0.047 0.000 1.393 356 H HN 0.195 nan 8.280 nan 0.000 0.520 357 S N 0.529 116.235 115.700 0.010 0.000 2.406 357 S HA -0.079 4.391 4.470 0.000 0.000 0.228 357 S C 2.430 176.904 174.600 -0.210 0.000 1.020 357 S CA 0.621 58.776 58.200 -0.075 0.000 0.965 357 S CB -0.051 63.121 63.200 -0.046 0.000 0.798 357 S HN 0.480 nan 8.310 nan 0.000 0.488 358 A N 2.006 124.583 122.820 -0.405 0.000 1.933 358 A HA -0.109 4.211 4.320 0.000 0.000 0.218 358 A C 2.073 179.455 177.584 -0.336 0.000 1.175 358 A CA 1.556 53.206 52.037 -0.646 0.000 0.628 358 A CB -0.511 17.666 19.000 -1.371 0.000 0.814 358 A HN 0.439 nan 8.150 nan 0.000 0.444 359 R N -0.819 119.564 120.500 -0.196 0.000 2.075 359 R HA -0.108 4.232 4.340 0.000 0.000 0.232 359 R C 2.073 178.301 176.300 -0.119 0.000 1.126 359 R CA 1.937 57.965 56.100 -0.120 0.000 0.963 359 R CB -0.592 29.663 30.300 -0.075 0.000 0.858 359 R HN 0.452 nan 8.270 nan 0.000 0.435 360 T N 1.096 115.582 114.554 -0.114 0.000 2.759 360 T HA -0.118 4.232 4.350 0.000 0.000 0.269 360 T C 1.257 175.882 174.700 -0.126 0.000 1.042 360 T CA 1.021 63.056 62.100 -0.108 0.000 1.140 360 T CB -0.041 68.777 68.868 -0.083 0.000 0.864 360 T HN 0.095 nan 8.240 nan 0.000 0.455 361 L N 1.466 122.600 121.223 -0.150 0.000 2.591 361 L HA 0.297 4.637 4.340 0.000 0.000 0.228 361 L C 1.070 177.857 176.870 -0.138 0.000 1.133 361 L CA 0.368 55.119 54.840 -0.149 0.000 0.880 361 L CB -1.056 40.905 42.059 -0.163 0.000 1.033 361 L HN 0.383 nan 8.230 nan 0.000 0.450 362 N N 0.377 118.998 118.700 -0.131 0.000 2.735 362 N HA -0.214 4.526 4.740 0.000 0.000 0.248 362 N C -0.274 175.175 175.510 -0.102 0.000 1.083 362 N CA -0.150 52.838 53.050 -0.103 0.000 0.703 362 N CB -0.676 37.760 38.487 -0.084 0.000 1.005 362 N HN 0.270 nan 8.380 nan 0.000 0.550 363 L N 0.977 122.111 121.223 -0.149 0.000 2.453 363 L HA 0.021 4.361 4.340 0.000 0.000 0.272 363 L C 1.604 178.438 176.870 -0.061 0.000 1.182 363 L CA 0.060 54.815 54.840 -0.141 0.000 0.858 363 L CB 0.839 42.724 42.059 -0.290 0.000 1.120 363 L HN 0.228 nan 8.230 nan 0.000 0.474 364 Q N 1.032 120.818 119.800 -0.023 0.000 2.319 364 Q HA 0.101 4.441 4.340 0.000 0.000 0.209 364 Q C -0.390 175.630 176.000 0.033 0.000 0.884 364 Q CA 0.358 56.164 55.803 0.005 0.000 0.938 364 Q CB 0.625 29.363 28.738 0.000 0.000 1.098 364 Q HN 0.535 nan 8.270 nan 0.000 0.517 365 D N -0.035 120.399 120.400 0.056 0.000 2.405 365 D HA 0.194 4.834 4.640 0.000 0.000 0.264 365 D C -1.799 174.580 176.300 0.133 0.000 1.240 365 D CA -0.540 53.505 54.000 0.075 0.000 0.893 365 D CB -0.051 40.788 40.800 0.065 0.000 1.198 365 D HN -0.074 nan 8.370 nan 0.000 0.514 366 Y N 1.658 121.942 120.300 -0.027 0.000 2.442 366 Y HA 0.543 5.093 4.550 0.000 0.000 0.330 366 Y C -0.262 175.639 175.900 0.001 0.000 1.100 366 Y CA 0.291 58.367 58.100 -0.040 0.000 1.034 366 Y CB 1.710 40.093 38.460 -0.129 0.000 1.285 366 Y HN 0.490 nan 8.280 nan 0.000 0.440 367 G N 4.486 113.006 108.800 -0.468 0.000 2.465 367 G HA2 -0.000 3.960 3.960 0.000 0.000 0.681 367 G HA3 -0.000 3.960 3.960 0.000 0.000 0.681 367 G C -1.644 173.163 174.900 -0.154 0.000 1.340 367 G CA -0.799 44.172 45.100 -0.215 0.000 0.884 367 G HN 0.778 nan 8.290 nan 0.000 0.650 368 I N 1.784 122.289 120.570 -0.109 0.000 2.260 368 I HA 0.485 4.655 4.170 0.000 0.000 0.297 368 I C 0.822 176.897 176.117 -0.071 0.000 1.143 368 I CA 0.476 61.716 61.300 -0.099 0.000 1.271 368 I CB 0.024 37.958 38.000 -0.110 0.000 1.461 368 I HN 0.924 nan 8.210 nan 0.000 0.530 369 A N 4.735 127.526 122.820 -0.049 0.000 2.549 369 A HA 0.816 5.136 4.320 0.000 0.000 0.297 369 A C -0.320 177.256 177.584 -0.013 0.000 1.061 369 A CA -0.661 51.358 52.037 -0.030 0.000 0.690 369 A CB 1.285 20.274 19.000 -0.018 0.000 1.287 369 A HN 0.637 nan 8.150 nan 0.000 0.402 370 A N 0.163 122.984 122.820 0.001 0.000 2.540 370 A HA 0.503 4.823 4.320 0.000 0.000 0.239 370 A C 1.593 179.182 177.584 0.008 0.000 1.061 370 A CA 1.229 53.274 52.037 0.013 0.000 0.758 370 A CB -0.539 18.476 19.000 0.024 0.000 0.991 370 A HN 2.859 nan 8.150 nan 0.000 0.502 371 G N 2.161 110.967 108.800 0.009 0.000 2.258 371 G HA2 -0.226 3.734 3.960 0.000 0.000 0.233 371 G HA3 -0.226 3.734 3.960 0.000 0.000 0.233 371 G C 0.288 175.191 174.900 0.004 0.000 1.006 371 G CA 0.232 45.336 45.100 0.007 0.000 0.620 371 G HN 0.842 nan 8.290 nan 0.000 0.511 372 N N 1.244 119.944 118.700 -0.000 0.000 2.467 372 N HA 0.550 5.290 4.740 0.000 0.000 0.262 372 N C 0.507 176.012 175.510 -0.007 0.000 1.234 372 N CA 0.225 53.274 53.050 -0.003 0.000 0.952 372 N CB 0.984 39.462 38.487 -0.015 0.000 1.158 372 N HN 0.288 nan 8.380 nan 0.000 0.463 373 S N 0.363 116.061 115.700 -0.002 0.000 2.568 373 S HA 0.193 4.663 4.470 0.000 0.000 0.282 373 S C 0.325 174.913 174.600 -0.021 0.000 1.338 373 S CA -0.628 57.569 58.200 -0.006 0.000 1.045 373 S CB 0.415 63.617 63.200 0.004 0.000 0.873 373 S HN 0.605 nan 8.310 nan 0.000 0.516 374 A N 3.676 126.483 122.820 -0.022 0.000 3.026 374 A HA 0.254 4.574 4.320 0.000 0.000 0.272 374 A C -0.153 177.410 177.584 -0.036 0.000 1.782 374 A CA -0.580 51.439 52.037 -0.031 0.000 1.451 374 A CB -0.749 18.237 19.000 -0.023 0.000 1.081 374 A HN 0.619 nan 8.150 nan 0.000 0.611 375 N N 1.651 120.322 118.700 -0.049 0.000 2.479 375 N HA 0.663 5.403 4.740 0.000 0.000 0.261 375 N C -0.844 174.609 175.510 -0.096 0.000 0.979 375 N CA -0.265 52.755 53.050 -0.049 0.000 0.930 375 N CB 1.664 40.141 38.487 -0.016 0.000 1.172 375 N HN 0.545 nan 8.380 nan 0.000 0.499 376 L N -0.783 120.391 121.223 -0.081 0.000 2.775 376 L HA 0.747 5.087 4.340 0.000 0.000 0.263 376 L C -0.962 175.859 176.870 -0.082 0.000 1.017 376 L CA -1.186 53.586 54.840 -0.113 0.000 0.891 376 L CB 1.329 43.326 42.059 -0.105 0.000 1.482 376 L HN 0.402 nan 8.230 nan 0.000 0.410 377 I N -1.246 119.252 120.570 -0.119 0.000 2.934 377 I HA 0.775 4.946 4.170 0.000 0.000 0.306 377 I C -1.296 174.781 176.117 -0.068 0.000 1.110 377 I CA -0.998 60.248 61.300 -0.090 0.000 1.019 377 I CB 2.461 40.352 38.000 -0.182 0.000 1.227 377 I HN 0.581 nan 8.210 nan 0.000 0.434 378 I N 4.825 125.403 120.570 0.012 0.000 2.418 378 I HA 0.416 4.586 4.170 0.000 0.000 0.287 378 I C -0.747 175.394 176.117 0.039 0.000 1.008 378 I CA -0.571 60.759 61.300 0.050 0.000 1.104 378 I CB 1.880 39.977 38.000 0.162 0.000 1.264 378 I HN 0.392 nan 8.210 nan 0.000 0.438 379 L N 7.908 129.146 121.223 0.026 0.000 2.295 379 L HA 0.458 4.798 4.340 0.000 0.000 0.285 379 L C -2.096 174.808 176.870 0.056 0.000 1.035 379 L CA -1.701 53.166 54.840 0.044 0.000 0.806 379 L CB 1.498 43.593 42.059 0.059 0.000 1.214 379 L HN 0.349 nan 8.230 nan 0.000 0.426 380 P HA 0.219 nan 4.420 nan 0.000 0.225 380 P C -0.797 176.541 177.300 0.063 0.000 1.813 380 P CA 0.162 63.293 63.100 0.052 0.000 1.013 380 P CB 0.416 32.135 31.700 0.032 0.000 1.961 381 A N 1.241 124.105 122.820 0.073 0.000 2.606 381 A HA 0.405 4.725 4.320 0.000 0.000 0.293 381 A C 0.814 178.455 177.584 0.095 0.000 1.082 381 A CA -0.551 51.538 52.037 0.086 0.000 0.685 381 A CB 1.028 20.081 19.000 0.088 0.000 1.284 381 A HN 0.108 nan 8.150 nan 0.000 0.408 382 E N 0.029 120.296 120.200 0.113 0.000 2.230 382 E HA -0.001 4.349 4.350 0.000 0.000 0.192 382 E C 0.009 176.684 176.600 0.125 0.000 0.987 382 E CA 1.314 57.785 56.400 0.117 0.000 0.841 382 E CB -0.002 29.774 29.700 0.127 0.000 0.783 382 E HN 0.718 nan 8.360 nan 0.000 0.481 383 N N -2.815 115.969 118.700 0.139 0.000 3.339 383 N HA 0.083 4.824 4.740 0.000 0.000 0.275 383 N C 0.621 176.209 175.510 0.130 0.000 1.514 383 N CA -0.190 52.941 53.050 0.135 0.000 0.879 383 N CB 0.044 38.628 38.487 0.163 0.000 1.557 383 N HN -0.128 nan 8.380 nan 0.000 0.524 384 G N -0.363 108.501 108.800 0.107 0.000 2.440 384 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 384 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 384 G C 0.901 175.845 174.900 0.073 0.000 1.154 384 G CA 0.893 46.043 45.100 0.084 0.000 0.767 384 G HN 0.457 nan 8.290 nan 0.000 0.552 385 F N 1.754 121.661 119.950 -0.073 0.000 2.095 385 F HA -0.106 4.421 4.527 0.000 0.000 0.298 385 F C 2.231 178.037 175.800 0.010 0.000 1.104 385 F CA 2.105 60.040 58.000 -0.107 0.000 1.232 385 F CB -0.236 38.602 39.000 -0.270 0.000 0.987 385 F HN 0.231 nan 8.300 nan 0.000 0.475 386 D N 0.188 120.722 120.400 0.223 0.000 2.117 386 D HA -0.173 4.467 4.640 0.000 0.000 0.197 386 D C 2.231 178.545 176.300 0.023 0.000 0.987 386 D CA 1.505 55.590 54.000 0.143 0.000 0.829 386 D CB -0.409 40.524 40.800 0.222 0.000 0.961 386 D HN 0.333 nan 8.370 nan 0.000 0.460 387 A N 0.674 123.522 122.820 0.046 0.000 1.902 387 A HA -0.119 4.201 4.320 0.000 0.000 0.217 387 A C 2.227 179.812 177.584 0.002 0.000 1.181 387 A CA 1.193 53.258 52.037 0.047 0.000 0.623 387 A CB -0.828 18.229 19.000 0.096 0.000 0.818 387 A HN 0.415 nan 8.150 nan 0.000 0.443 388 L N -0.296 120.900 121.223 -0.046 0.000 2.027 388 L HA -0.108 4.232 4.340 0.000 0.000 0.206 388 L C 2.473 179.284 176.870 -0.098 0.000 1.074 388 L CA 2.360 57.162 54.840 -0.062 0.000 0.745 388 L CB -0.961 41.044 42.059 -0.089 0.000 0.898 388 L HN 0.553 nan 8.230 nan 0.000 0.433 389 R N -0.087 120.265 120.500 -0.248 0.000 2.091 389 R HA -0.159 4.181 4.340 0.000 0.000 0.238 389 R C 2.113 178.351 176.300 -0.103 0.000 1.136 389 R CA 1.570 57.536 56.100 -0.223 0.000 0.959 389 R CB -0.070 29.997 30.300 -0.387 0.000 0.856 389 R HN 0.355 nan 8.270 nan 0.000 0.437 390 R N 0.169 120.622 120.500 -0.078 0.000 2.317 390 R HA 0.075 4.415 4.340 0.000 0.000 0.208 390 R C -0.100 176.150 176.300 -0.083 0.000 0.914 390 R CA -0.049 56.012 56.100 -0.065 0.000 1.060 390 R CB 0.448 30.749 30.300 0.002 0.000 1.015 390 R HN 0.228 nan 8.270 nan 0.000 0.498 391 Q N 0.548 120.303 119.800 -0.075 0.000 2.439 391 Q HA -0.130 4.210 4.340 0.000 0.000 0.325 391 Q C -0.105 175.867 176.000 -0.047 0.000 1.372 391 Q CA 1.012 56.768 55.803 -0.078 0.000 0.909 391 Q CB -2.065 26.588 28.738 -0.143 0.000 1.167 391 Q HN 0.340 nan 8.270 nan 0.000 0.418 392 V N -1.058 118.853 119.914 -0.004 0.000 2.924 392 V HA 0.548 4.668 4.120 0.000 0.000 0.305 392 V C -1.020 175.096 176.094 0.036 0.000 1.073 392 V CA -1.065 61.246 62.300 0.018 0.000 1.098 392 V CB 0.565 32.414 31.823 0.044 0.000 1.000 392 V HN 0.181 nan 8.190 nan 0.000 0.484 393 P HA 0.354 nan 4.420 nan 0.000 0.282 393 P C -0.730 176.604 177.300 0.057 0.000 1.287 393 P CA -0.546 62.572 63.100 0.030 0.000 0.792 393 P CB 1.153 32.848 31.700 -0.008 0.000 1.163 394 V N 1.979 121.932 119.914 0.065 0.000 2.368 394 V HA 0.125 4.245 4.120 0.000 0.000 0.266 394 V C 2.030 178.107 176.094 -0.028 0.000 1.045 394 V CA -0.019 62.315 62.300 0.057 0.000 0.899 394 V CB 0.387 32.269 31.823 0.097 0.000 1.006 394 V HN 0.565 nan 8.190 nan 0.000 0.470 395 R N 4.662 125.123 120.500 -0.065 0.000 2.073 395 R HA -0.024 4.316 4.340 0.000 0.000 0.234 395 R C -0.312 175.712 176.300 -0.459 0.000 1.134 395 R CA 1.685 57.637 56.100 -0.248 0.000 0.952 395 R CB 0.013 30.204 30.300 -0.182 0.000 0.850 395 R HN 0.632 nan 8.270 nan 0.000 0.433 396 Y N -1.928 118.382 120.300 0.016 0.000 2.504 396 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 396 Y C -0.837 175.066 175.900 0.006 0.000 1.023 396 Y CA -1.008 57.101 58.100 0.015 0.000 1.020 396 Y CB 2.306 40.772 38.460 0.010 0.000 1.282 396 Y HN -0.135 nan 8.280 nan 0.000 0.454 397 S N 2.152 117.967 115.700 0.191 0.000 2.519 397 S HA 0.782 5.252 4.470 0.000 0.000 0.309 397 S C -1.574 173.092 174.600 0.110 0.000 1.100 397 S CA -0.477 57.790 58.200 0.112 0.000 1.059 397 S CB 0.691 63.953 63.200 0.103 0.000 1.008 397 S HN 0.422 nan 8.310 nan 0.000 0.478 398 V N 5.864 125.813 119.914 0.059 0.000 2.495 398 V HA 0.655 4.775 4.120 0.000 0.000 0.298 398 V C 0.005 176.109 176.094 0.016 0.000 1.031 398 V CA -0.772 61.548 62.300 0.033 0.000 0.871 398 V CB 1.700 33.521 31.823 -0.004 0.000 0.988 398 V HN 0.868 nan 8.190 nan 0.000 0.432 399 R N 2.891 123.402 120.500 0.018 0.000 2.538 399 R HA 0.559 4.899 4.340 0.000 0.000 0.292 399 R C 0.666 176.953 176.300 -0.022 0.000 1.008 399 R CA 0.280 56.377 56.100 -0.006 0.000 0.896 399 R CB 1.669 31.968 30.300 -0.001 0.000 1.187 399 R HN 1.052 nan 8.270 nan 0.000 0.440 400 G N 2.189 110.972 108.800 -0.029 0.000 2.225 400 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 400 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 400 G C 0.777 175.663 174.900 -0.023 0.000 1.024 400 G CA 0.614 45.695 45.100 -0.032 0.000 0.784 400 G HN 1.550 nan 8.290 nan 0.000 0.507 401 G N -1.770 107.018 108.800 -0.019 0.000 2.162 401 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 401 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 401 G C 0.228 175.120 174.900 -0.014 0.000 0.976 401 G CA 1.246 46.336 45.100 -0.017 0.000 0.655 401 G HN 1.078 nan 8.290 nan 0.000 0.533 402 K N -0.199 120.199 120.400 -0.004 0.000 2.318 402 K HA 0.616 4.936 4.320 0.000 0.000 0.249 402 K C 0.052 176.675 176.600 0.038 0.000 0.942 402 K CA -1.013 55.282 56.287 0.013 0.000 0.808 402 K CB 2.902 35.413 32.500 0.020 0.000 1.189 402 K HN -0.001 nan 8.250 nan 0.000 0.428 403 V N 4.173 124.116 119.914 0.048 0.000 2.479 403 V HA -0.012 4.108 4.120 0.000 0.000 0.281 403 V C 0.875 177.052 176.094 0.139 0.000 1.031 403 V CA 0.191 62.547 62.300 0.093 0.000 1.038 403 V CB 0.163 32.048 31.823 0.104 0.000 0.981 403 V HN 0.686 nan 8.190 nan 0.000 0.478 404 I N 2.292 122.963 120.570 0.168 0.000 4.139 404 I HA 0.766 4.936 4.170 0.000 0.000 0.335 404 I C 0.581 176.805 176.117 0.179 0.000 1.327 404 I CA 0.080 61.518 61.300 0.231 0.000 1.112 404 I CB 0.139 38.347 38.000 0.347 0.000 1.058 404 I HN 0.491 nan 8.210 nan 0.000 0.396 405 A N 0.343 123.254 122.820 0.153 0.000 2.594 405 A HA 0.863 5.183 4.320 0.000 0.000 0.296 405 A C -0.701 176.949 177.584 0.109 0.000 1.061 405 A CA 0.172 52.275 52.037 0.110 0.000 0.689 405 A CB 0.801 19.859 19.000 0.097 0.000 1.280 405 A HN 0.473 nan 8.150 nan 0.000 0.406 406 S N -0.114 115.612 115.700 0.044 0.000 2.537 406 S HA 0.838 5.308 4.470 0.000 0.000 0.271 406 S C -0.933 173.610 174.600 -0.095 0.000 1.148 406 S CA -0.495 57.670 58.200 -0.059 0.000 0.868 406 S CB 1.810 64.993 63.200 -0.029 0.000 1.115 406 S HN 1.091 nan 8.310 nan 0.000 0.461 407 T N 2.286 116.736 114.554 -0.173 0.000 2.840 407 T HA 0.412 4.762 4.350 0.000 0.000 0.287 407 T C -0.887 173.726 174.700 -0.147 0.000 0.991 407 T CA -0.437 61.591 62.100 -0.119 0.000 0.964 407 T CB 1.471 70.290 68.868 -0.081 0.000 0.954 407 T HN 0.732 nan 8.240 nan 0.000 0.438 408 Q N 4.342 124.083 119.800 -0.098 0.000 2.307 408 Q HA 0.290 4.630 4.340 0.000 0.000 0.259 408 Q C -2.256 173.711 176.000 -0.055 0.000 0.998 408 Q CA -1.577 54.179 55.803 -0.078 0.000 0.923 408 Q CB 0.414 29.126 28.738 -0.045 0.000 1.196 408 Q HN 0.287 nan 8.270 nan 0.000 0.416 409 P HA 0.001 nan 4.420 nan 0.000 0.268 409 P C -1.129 176.164 177.300 -0.011 0.000 1.208 409 P CA -0.016 63.069 63.100 -0.026 0.000 0.777 409 P CB 0.618 32.309 31.700 -0.014 0.000 0.875 410 A N 2.510 125.330 122.820 -0.001 0.000 2.406 410 A HA 0.182 4.502 4.320 0.000 0.000 0.243 410 A C -0.159 177.436 177.584 0.020 0.000 1.082 410 A CA 0.036 52.079 52.037 0.009 0.000 0.786 410 A CB -0.049 18.960 19.000 0.015 0.000 1.029 410 A HN 0.579 nan 8.150 nan 0.000 0.495 411 Q N 0.452 120.262 119.800 0.017 0.000 2.320 411 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 411 Q C -1.184 174.821 176.000 0.008 0.000 1.023 411 Q CA -0.275 55.534 55.803 0.010 0.000 0.744 411 Q CB 2.088 30.828 28.738 0.004 0.000 1.246 411 Q HN 0.709 nan 8.270 nan 0.000 0.462 412 T N 1.887 116.438 114.554 -0.005 0.000 2.794 412 T HA 0.554 4.904 4.350 0.000 0.000 0.280 412 T C -0.326 174.312 174.700 -0.103 0.000 0.987 412 T CA -0.371 61.715 62.100 -0.024 0.000 0.993 412 T CB 1.369 70.244 68.868 0.011 0.000 0.939 412 T HN 0.354 nan 8.240 nan 0.000 0.449 413 T N 2.346 116.816 114.554 -0.140 0.000 2.886 413 T HA 0.612 4.962 4.350 0.000 0.000 0.292 413 T C -0.287 174.155 174.700 -0.429 0.000 1.012 413 T CA -0.760 61.154 62.100 -0.310 0.000 0.982 413 T CB 1.446 70.080 68.868 -0.390 0.000 1.018 413 T HN 0.582 nan 8.240 nan 0.000 0.451 414 V N 0.728 120.374 119.914 -0.447 0.000 2.513 414 V HA 0.652 4.772 4.120 0.000 0.000 0.299 414 V C -1.465 174.338 176.094 -0.485 0.000 1.035 414 V CA -1.054 61.041 62.300 -0.342 0.000 0.889 414 V CB 0.920 32.649 31.823 -0.158 0.000 0.988 414 V HN 0.847 nan 8.190 nan 0.000 0.440 415 Y N 5.343 125.635 120.300 -0.013 0.000 2.804 415 Y HA 0.611 5.161 4.550 0.000 0.000 0.330 415 Y C 0.473 176.367 175.900 -0.009 0.000 1.092 415 Y CA -0.446 57.647 58.100 -0.011 0.000 1.315 415 Y CB 0.508 38.964 38.460 -0.008 0.000 1.188 415 Y HN 0.588 nan 8.280 nan 0.000 0.512 416 L N 0.311 121.564 121.223 0.051 0.000 2.812 416 L HA 0.288 4.628 4.340 0.000 0.000 0.172 416 L C 1.654 178.551 176.870 0.046 0.000 1.892 416 L CA -0.663 54.198 54.840 0.036 0.000 2.525 416 L CB 0.230 42.288 42.059 -0.001 0.000 2.930 416 L HN 0.352 nan 8.230 nan 0.000 0.625 417 E N -0.044 120.171 120.200 0.025 0.000 2.265 417 E HA -0.143 4.207 4.350 0.000 0.000 0.196 417 E C -0.036 176.583 176.600 0.031 0.000 0.996 417 E CA 0.585 57.000 56.400 0.026 0.000 0.832 417 E CB 0.118 29.827 29.700 0.014 0.000 0.756 417 E HN 0.299 nan 8.360 nan 0.000 0.491 418 Q N -0.080 119.735 119.800 0.026 0.000 2.418 418 Q HA 0.374 4.714 4.340 0.000 0.000 0.282 418 Q C -3.135 172.870 176.000 0.008 0.000 1.044 418 Q CA -2.815 53.003 55.803 0.026 0.000 0.813 418 Q CB 1.159 29.902 28.738 0.008 0.000 1.428 418 Q HN -0.284 nan 8.270 nan 0.000 0.402 419 P HA 0.269 nan 4.420 nan 0.000 0.271 419 P C -1.048 176.173 177.300 -0.132 0.000 1.216 419 P CA 0.155 63.195 63.100 -0.099 0.000 0.776 419 P CB 0.619 32.304 31.700 -0.024 0.000 0.881 420 E N 1.570 121.644 120.200 -0.210 0.000 2.275 420 E HA 0.587 4.937 4.350 0.000 0.000 0.270 420 E C -1.316 175.171 176.600 -0.189 0.000 0.882 420 E CA -1.069 55.237 56.400 -0.156 0.000 0.758 420 E CB 1.350 30.975 29.700 -0.124 0.000 1.195 420 E HN 0.408 nan 8.360 nan 0.000 0.419 421 A N 4.233 126.967 122.820 -0.143 0.000 2.409 421 A HA 0.477 4.797 4.320 0.000 0.000 0.262 421 A C -0.648 176.838 177.584 -0.163 0.000 1.113 421 A CA -0.248 51.705 52.037 -0.140 0.000 0.790 421 A CB 0.069 19.013 19.000 -0.093 0.000 1.046 421 A HN 0.480 nan 8.150 nan 0.000 0.496 422 I N 2.530 122.971 120.570 -0.214 0.000 2.389 422 I HA 0.296 4.466 4.170 0.000 0.000 0.288 422 I C -0.017 175.879 176.117 -0.368 0.000 0.999 422 I CA -0.126 60.971 61.300 -0.338 0.000 1.129 422 I CB 2.009 39.718 38.000 -0.485 0.000 1.288 422 I HN 0.718 nan 8.210 nan 0.000 0.444 423 D N 4.297 124.527 120.400 -0.283 0.000 2.469 423 D HA 0.021 4.661 4.640 0.000 0.000 0.215 423 D C 0.226 176.563 176.300 0.062 0.000 1.154 423 D CA -0.415 53.533 54.000 -0.086 0.000 0.832 423 D CB -0.214 40.583 40.800 -0.006 0.000 1.008 423 D HN 0.431 nan 8.370 nan 0.000 0.506 424 Y N -0.101 120.203 120.300 0.008 0.000 4.409 424 Y HA -0.305 4.245 4.550 0.000 0.000 0.228 424 Y C 0.283 176.204 175.900 0.035 0.000 1.108 424 Y CA 0.652 58.763 58.100 0.018 0.000 1.955 424 Y CB -2.398 36.069 38.460 0.012 0.000 1.615 424 Y HN 0.073 nan 8.280 nan 0.000 0.665 425 K N 0.330 120.801 120.400 0.117 0.000 2.132 425 K HA 0.752 5.072 4.320 0.000 0.000 0.241 425 K C 0.433 177.085 176.600 0.087 0.000 1.000 425 K CA -0.943 55.410 56.287 0.111 0.000 0.911 425 K CB 1.977 34.528 32.500 0.085 0.000 1.093 425 K HN 0.186 nan 8.250 nan 0.000 0.460 426 R N 0.000 120.558 120.500 0.097 0.000 2.786 426 R HA 0.000 4.340 4.340 0.000 0.000 0.208 426 R CA 0.000 56.146 56.100 0.076 0.000 0.921 426 R CB 0.000 30.355 30.300 0.092 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535