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 1frz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.114 0.000 1.140 1 M CA 0.000 55.360 55.300 0.101 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 0.914 121.417 120.500 0.006 0.000 2.514 2 R HA 0.848 5.188 4.340 0.000 0.000 0.301 2 R C -1.674 174.433 176.300 -0.322 0.000 0.962 2 R CA -0.834 55.234 56.100 -0.053 0.000 0.882 2 R CB 2.322 32.608 30.300 -0.024 0.000 1.143 2 R HN 0.750 nan 8.270 nan 0.000 0.452 3 L N 4.505 125.369 121.223 -0.598 0.000 2.372 3 L HA 0.463 4.803 4.340 0.000 0.000 0.274 3 L C -1.091 175.464 176.870 -0.525 0.000 0.988 3 L CA -0.769 53.602 54.840 -0.781 0.000 0.833 3 L CB 1.256 42.392 42.059 -1.538 0.000 1.236 3 L HN 0.525 nan 8.230 nan 0.000 0.410 4 I N 7.020 127.289 120.570 -0.501 0.000 2.287 4 I HA 0.305 4.475 4.170 0.000 0.000 0.290 4 I C -2.173 173.717 176.117 -0.379 0.000 1.069 4 I CA -2.424 58.560 61.300 -0.526 0.000 1.237 4 I CB 0.529 37.948 38.000 -0.968 0.000 1.418 4 I HN 0.414 nan 8.210 nan 0.000 0.481 5 P HA 0.390 nan 4.420 nan 0.000 0.280 5 P C -0.584 176.637 177.300 -0.131 0.000 1.386 5 P CA -0.096 62.912 63.100 -0.152 0.000 0.899 5 P CB 0.896 32.556 31.700 -0.067 0.000 1.098 6 L N 2.244 123.386 121.223 -0.136 0.000 2.304 6 L HA 0.466 4.806 4.340 0.000 0.000 0.268 6 L C 1.745 178.583 176.870 -0.054 0.000 1.010 6 L CA -0.567 54.219 54.840 -0.090 0.000 0.813 6 L CB 1.053 43.054 42.059 -0.097 0.000 1.315 6 L HN 0.095 nan 8.230 nan 0.000 0.445 7 T N -1.817 112.721 114.554 -0.028 0.000 2.953 7 T HA 0.017 4.367 4.350 0.000 0.000 0.247 7 T C 0.610 175.302 174.700 -0.012 0.000 1.029 7 T CA 0.699 62.789 62.100 -0.017 0.000 1.144 7 T CB 0.176 69.041 68.868 -0.006 0.000 0.870 7 T HN 0.510 nan 8.240 nan 0.000 0.446 8 T N 0.310 114.861 114.554 -0.005 0.000 2.912 8 T HA 0.618 4.968 4.350 0.000 0.000 0.288 8 T C 1.190 175.892 174.700 0.003 0.000 1.030 8 T CA -0.208 61.892 62.100 0.001 0.000 1.020 8 T CB 1.613 70.487 68.868 0.009 0.000 1.056 8 T HN 0.082 nan 8.240 nan 0.000 0.480 9 A N 1.340 124.163 122.820 0.005 0.000 2.019 9 A HA -0.058 4.262 4.320 0.000 0.000 0.219 9 A C 2.065 179.659 177.584 0.017 0.000 1.164 9 A CA 1.631 53.672 52.037 0.007 0.000 0.644 9 A CB -0.459 18.548 19.000 0.012 0.000 0.805 9 A HN 0.890 nan 8.150 nan 0.000 0.449 10 E N 0.210 120.423 120.200 0.021 0.000 2.072 10 E HA -0.244 4.106 4.350 0.000 0.000 0.191 10 E C 1.926 178.551 176.600 0.041 0.000 0.985 10 E CA 1.512 57.928 56.400 0.028 0.000 0.801 10 E CB -0.285 29.430 29.700 0.025 0.000 0.750 10 E HN 0.775 nan 8.360 nan 0.000 0.452 11 Q N 0.253 120.078 119.800 0.043 0.000 2.119 11 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 11 Q C 2.434 178.494 176.000 0.100 0.000 0.972 11 Q CA 1.387 57.231 55.803 0.069 0.000 0.847 11 Q CB 0.087 28.856 28.738 0.053 0.000 0.903 11 Q HN 0.153 nan 8.270 nan 0.000 0.433 12 V N 0.557 120.505 119.914 0.057 0.000 2.255 12 V HA -0.250 3.870 4.120 0.000 0.000 0.247 12 V C 2.243 178.395 176.094 0.096 0.000 1.051 12 V CA 2.155 64.488 62.300 0.056 0.000 1.018 12 V CB -1.192 30.629 31.823 -0.002 0.000 0.641 12 V HN 0.568 nan 8.190 nan 0.000 0.445 13 G N -0.796 108.036 108.800 0.053 0.000 2.440 13 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 13 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 13 G C 1.653 176.592 174.900 0.065 0.000 1.154 13 G CA 1.177 46.297 45.100 0.033 0.000 0.767 13 G HN 0.505 nan 8.290 nan 0.000 0.552 14 K N -0.879 119.571 120.400 0.084 0.000 2.057 14 K HA -0.115 4.205 4.320 0.000 0.000 0.206 14 K C 2.123 178.781 176.600 0.097 0.000 1.050 14 K CA 1.056 57.389 56.287 0.076 0.000 0.935 14 K CB -0.311 32.231 32.500 0.070 0.000 0.715 14 K HN 0.440 nan 8.250 nan 0.000 0.439 15 W N 0.872 122.171 121.300 -0.001 0.000 2.379 15 W HA -0.153 4.507 4.660 0.001 0.000 0.307 15 W C 2.042 178.575 176.519 0.024 0.000 1.200 15 W CA 2.234 59.582 57.345 0.006 0.000 1.297 15 W CB -0.303 29.146 29.460 -0.017 0.000 1.140 15 W HN 0.184 nan 8.180 nan 0.000 0.507 16 A N 0.425 123.474 122.820 0.381 0.000 1.902 16 A HA -0.105 4.215 4.320 0.000 0.000 0.217 16 A C 2.022 179.661 177.584 0.092 0.000 1.181 16 A CA 2.472 54.672 52.037 0.272 0.000 0.623 16 A CB -1.515 17.586 19.000 0.170 0.000 0.818 16 A HN 0.374 nan 8.150 nan 0.000 0.443 17 A N -0.338 122.507 122.820 0.041 0.000 1.902 17 A HA -0.165 4.155 4.320 0.000 0.000 0.217 17 A C 2.256 179.824 177.584 -0.028 0.000 1.181 17 A CA 1.743 53.791 52.037 0.019 0.000 0.623 17 A CB -0.503 18.517 19.000 0.034 0.000 0.818 17 A HN 0.559 nan 8.150 nan 0.000 0.443 18 R N -1.390 119.054 120.500 -0.093 0.000 2.096 18 R HA -0.192 4.148 4.340 0.000 0.000 0.235 18 R C 2.215 178.380 176.300 -0.225 0.000 1.127 18 R CA 1.624 57.622 56.100 -0.170 0.000 0.968 18 R CB -0.505 29.649 30.300 -0.243 0.000 0.861 18 R HN 0.791 nan 8.270 nan 0.000 0.440 19 H N 0.243 119.084 119.070 -0.382 0.000 2.357 19 H HA -0.089 4.467 4.556 0.000 0.000 0.301 19 H C 2.074 177.307 175.328 -0.160 0.000 1.082 19 H CA 1.972 57.806 56.048 -0.356 0.000 1.342 19 H CB 0.052 29.572 29.762 -0.404 0.000 1.389 19 H HN 0.228 nan 8.280 nan 0.000 0.511 20 I N 0.119 120.640 120.570 -0.081 0.000 2.179 20 I HA -0.259 3.911 4.170 0.000 0.000 0.242 20 I C 2.681 178.670 176.117 -0.213 0.000 1.088 20 I CA 0.843 62.092 61.300 -0.085 0.000 1.357 20 I CB -0.149 37.876 38.000 0.043 0.000 1.051 20 I HN 0.075 nan 8.210 nan 0.000 0.409 21 V N 1.038 120.852 119.914 -0.167 0.000 2.332 21 V HA -0.324 3.796 4.120 0.000 0.000 0.248 21 V C 1.970 177.915 176.094 -0.247 0.000 1.055 21 V CA 2.363 64.542 62.300 -0.202 0.000 1.038 21 V CB -0.974 30.771 31.823 -0.129 0.000 0.651 21 V HN 0.486 nan 8.190 nan 0.000 0.450 22 N N -0.462 118.089 118.700 -0.248 0.000 2.120 22 N HA -0.163 4.577 4.740 0.000 0.000 0.188 22 N C 2.050 177.410 175.510 -0.250 0.000 1.024 22 N CA 0.899 53.808 53.050 -0.234 0.000 0.852 22 N CB -0.112 38.230 38.487 -0.241 0.000 1.003 22 N HN 0.326 nan 8.380 nan 0.000 0.424 23 R N 1.029 121.330 120.500 -0.332 0.000 2.075 23 R HA -0.017 4.323 4.340 0.000 0.000 0.232 23 R C 2.167 178.226 176.300 -0.401 0.000 1.126 23 R CA 0.782 56.721 56.100 -0.268 0.000 0.963 23 R CB -0.801 29.385 30.300 -0.191 0.000 0.858 23 R HN 0.362 nan 8.270 nan 0.000 0.435 24 I N 1.411 121.563 120.570 -0.697 0.000 2.142 24 I HA -0.286 3.884 4.170 0.000 0.000 0.240 24 I C 1.861 177.796 176.117 -0.302 0.000 1.078 24 I CA 1.208 62.030 61.300 -0.796 0.000 1.343 24 I CB -0.409 37.146 38.000 -0.743 0.000 1.046 24 I HN 0.120 nan 8.210 nan 0.000 0.405 25 N N 1.149 119.707 118.700 -0.237 0.000 2.149 25 N HA -0.147 4.593 4.740 0.000 0.000 0.188 25 N C 1.834 177.298 175.510 -0.075 0.000 1.019 25 N CA 1.648 54.618 53.050 -0.134 0.000 0.857 25 N CB -0.379 38.031 38.487 -0.129 0.000 0.997 25 N HN 0.371 nan 8.380 nan 0.000 0.426 26 A N 0.104 122.884 122.820 -0.067 0.000 1.930 26 A HA -0.081 4.239 4.320 0.000 0.000 0.217 26 A C 2.070 179.668 177.584 0.024 0.000 1.175 26 A CA 0.713 52.736 52.037 -0.023 0.000 0.627 26 A CB -0.783 18.208 19.000 -0.015 0.000 0.815 26 A HN 0.291 nan 8.150 nan 0.000 0.443 27 F N -0.427 119.470 119.950 -0.089 0.000 2.206 27 F HA 0.060 4.587 4.527 0.000 0.000 0.298 27 F C 0.934 176.708 175.800 -0.044 0.000 1.090 27 F CA 1.501 59.479 58.000 -0.037 0.000 1.323 27 F CB -0.006 39.017 39.000 0.039 0.000 1.028 27 F HN 0.187 nan 8.300 nan 0.000 0.492 28 K N 1.196 121.637 120.400 0.068 0.000 3.939 28 K HA -0.143 4.177 4.320 0.000 0.000 0.281 28 K C -2.510 174.114 176.600 0.041 0.000 0.981 28 K CA 0.152 56.437 56.287 -0.002 0.000 0.833 28 K CB -1.246 31.202 32.500 -0.086 0.000 1.501 28 K HN 0.203 nan 8.250 nan 0.000 0.445 29 P HA 0.044 nan 4.420 nan 0.000 0.272 29 P C -0.208 177.135 177.300 0.071 0.000 1.223 29 P CA 0.112 63.401 63.100 0.315 0.000 0.784 29 P CB 1.204 33.136 31.700 0.388 0.000 0.923 30 T N -3.055 111.465 114.554 -0.057 0.000 2.812 30 T HA 0.574 4.924 4.350 0.000 0.000 0.294 30 T C 1.156 175.581 174.700 -0.459 0.000 1.159 30 T CA -0.213 61.623 62.100 -0.440 0.000 1.008 30 T CB 1.048 69.777 68.868 -0.232 0.000 1.289 30 T HN 0.251 nan 8.240 nan 0.000 0.514 31 A N 0.470 122.940 122.820 -0.584 0.000 1.908 31 A HA -0.066 4.254 4.320 0.000 0.000 0.218 31 A C 1.765 179.360 177.584 0.019 0.000 1.181 31 A CA 2.044 54.009 52.037 -0.121 0.000 0.627 31 A CB -1.117 17.875 19.000 -0.014 0.000 0.818 31 A HN 0.843 nan 8.150 nan 0.000 0.445 32 D N -1.361 119.034 120.400 -0.008 0.000 2.289 32 D HA 0.037 4.677 4.640 0.000 0.000 0.207 32 D C 0.591 176.949 176.300 0.097 0.000 0.966 32 D CA 0.622 54.651 54.000 0.047 0.000 0.868 32 D CB 0.126 40.937 40.800 0.019 0.000 0.943 32 D HN 0.083 nan 8.370 nan 0.000 0.514 33 R N 0.871 121.429 120.500 0.097 0.000 2.547 33 R HA 0.265 4.605 4.340 0.000 0.000 0.280 33 R C -2.715 173.766 176.300 0.301 0.000 1.630 33 R CA -1.458 54.759 56.100 0.196 0.000 1.470 33 R CB 1.981 32.355 30.300 0.123 0.000 1.178 33 R HN 0.116 nan 8.270 nan 0.000 0.591 34 P HA 0.215 nan 4.420 nan 0.000 0.282 34 P C -0.620 176.795 177.300 0.191 0.000 1.259 34 P CA -0.569 62.688 63.100 0.262 0.000 0.826 34 P CB 0.966 32.764 31.700 0.164 0.000 1.064 35 F N 1.901 121.787 119.950 -0.107 0.000 2.410 35 F HA 0.289 4.816 4.527 0.000 0.000 0.348 35 F C -0.481 175.253 175.800 -0.109 0.000 1.106 35 F CA -0.226 57.488 58.000 -0.477 0.000 1.163 35 F CB 0.733 39.447 39.000 -0.477 0.000 1.129 35 F HN -0.026 nan 8.300 nan 0.000 0.516 36 V N 8.081 127.830 119.914 -0.275 0.000 2.350 36 V HA 0.298 4.419 4.120 0.000 0.000 0.276 36 V C -0.135 175.784 176.094 -0.291 0.000 1.028 36 V CA -0.776 61.394 62.300 -0.217 0.000 0.860 36 V CB 1.155 32.836 31.823 -0.235 0.000 0.990 36 V HN 0.657 nan 8.190 nan 0.000 0.453 37 L N 4.125 125.317 121.223 -0.051 0.000 2.307 37 L HA 0.771 5.111 4.340 0.000 0.000 0.284 37 L C 0.620 177.389 176.870 -0.168 0.000 1.023 37 L CA -0.282 54.558 54.840 -0.000 0.000 0.810 37 L CB 1.717 43.919 42.059 0.239 0.000 1.231 37 L HN 0.785 nan 8.230 nan 0.000 0.423 38 G N 5.138 113.659 108.800 -0.465 0.000 2.356 38 G HA2 0.648 4.608 3.960 0.000 0.000 0.322 38 G HA3 0.648 4.608 3.960 0.000 0.000 0.322 38 G C -1.047 173.623 174.900 -0.383 0.000 1.125 38 G CA -0.411 44.042 45.100 -1.078 0.000 0.885 38 G HN 0.459 nan 8.290 nan 0.000 0.467 39 L N 3.268 124.445 121.223 -0.077 0.000 2.371 39 L HA 0.635 4.975 4.340 0.000 0.000 0.262 39 L C -2.277 174.671 176.870 0.131 0.000 1.006 39 L CA -2.024 52.867 54.840 0.086 0.000 0.818 39 L CB 3.403 45.517 42.059 0.092 0.000 1.354 39 L HN 0.382 nan 8.230 nan 0.000 0.415 40 P HA 0.522 nan 4.420 nan 0.000 0.291 40 P C -1.337 175.840 177.300 -0.205 0.000 1.304 40 P CA -0.457 62.581 63.100 -0.104 0.000 0.929 40 P CB 2.368 33.998 31.700 -0.116 0.000 1.317 41 T N -4.337 109.882 114.554 -0.558 0.000 2.762 41 T HA 0.808 5.158 4.350 0.000 0.000 0.272 41 T C 0.330 174.498 174.700 -0.887 0.000 0.982 41 T CA -0.216 61.256 62.100 -1.047 0.000 1.013 41 T CB 0.711 68.519 68.868 -1.767 0.000 1.309 41 T HN 0.862 nan 8.240 nan 0.000 0.572 42 G N -0.977 107.118 108.800 -1.176 0.000 2.566 42 G HA2 0.284 4.244 3.960 0.000 0.000 0.599 42 G HA3 0.284 4.244 3.960 0.000 0.000 0.599 42 G C 0.586 175.438 174.900 -0.080 0.000 1.292 42 G CA 0.001 44.806 45.100 -0.491 0.000 0.922 42 G HN 1.479 nan 8.290 nan 0.000 0.514 43 G N -1.503 107.395 108.800 0.164 0.000 2.453 43 G HA2 0.223 4.183 3.960 0.000 0.000 0.215 43 G HA3 0.223 4.183 3.960 0.000 0.000 0.215 43 G C 1.802 176.791 174.900 0.149 0.000 1.147 43 G CA 2.251 47.509 45.100 0.265 0.000 0.802 43 G HN 1.239 nan 8.290 nan 0.000 0.535 44 T N 2.184 116.784 114.554 0.077 0.000 2.665 44 T HA -0.097 4.253 4.350 0.000 0.000 0.268 44 T C 0.059 174.745 174.700 -0.023 0.000 1.035 44 T CA 1.566 63.677 62.100 0.019 0.000 1.151 44 T CB -0.812 68.047 68.868 -0.015 0.000 0.862 44 T HN 0.353 nan 8.240 nan 0.000 0.438 45 P HA 0.186 nan 4.420 nan 0.000 0.253 45 P C 1.233 178.439 177.300 -0.158 0.000 1.260 45 P CA 0.274 63.245 63.100 -0.214 0.000 0.800 45 P CB -0.095 31.368 31.700 -0.394 0.000 1.162 46 M N 1.000 120.636 119.600 0.061 0.000 2.073 46 M HA -0.114 4.366 4.480 0.000 0.000 0.258 46 M C 2.155 178.487 176.300 0.054 0.000 1.070 46 M CA 2.583 57.960 55.300 0.128 0.000 1.103 46 M CB -2.234 30.448 32.600 0.137 0.000 1.321 46 M HN 0.125 nan 8.290 nan 0.000 0.405 47 T N -3.297 111.267 114.554 0.017 0.000 2.881 47 T HA -0.089 4.261 4.350 0.000 0.000 0.270 47 T C 1.733 176.425 174.700 -0.014 0.000 1.068 47 T CA 1.835 63.941 62.100 0.011 0.000 1.131 47 T CB -0.763 68.113 68.868 0.013 0.000 0.871 47 T HN 0.302 nan 8.240 nan 0.000 0.479 48 T N 0.788 115.286 114.554 -0.093 0.000 2.812 48 T HA 0.038 4.389 4.350 0.000 0.000 0.264 48 T C 1.465 176.085 174.700 -0.133 0.000 1.042 48 T CA 0.976 62.987 62.100 -0.147 0.000 1.140 48 T CB -0.458 68.239 68.868 -0.285 0.000 0.870 48 T HN 0.404 nan 8.240 nan 0.000 0.445 49 Y N 1.831 122.075 120.300 -0.092 0.000 2.224 49 Y HA 0.010 4.560 4.550 0.000 0.000 0.289 49 Y C 2.381 178.284 175.900 0.004 0.000 1.146 49 Y CA 0.336 58.361 58.100 -0.125 0.000 1.182 49 Y CB -0.380 37.985 38.460 -0.159 0.000 0.983 49 Y HN 0.157 nan 8.280 nan 0.000 0.524 50 K N -0.317 120.169 120.400 0.143 0.000 2.002 50 K HA -0.162 4.159 4.320 0.000 0.000 0.209 50 K C 2.405 179.056 176.600 0.085 0.000 1.048 50 K CA 1.265 57.599 56.287 0.077 0.000 0.930 50 K CB -0.446 32.075 32.500 0.035 0.000 0.714 50 K HN 0.244 nan 8.250 nan 0.000 0.438 51 A N 1.566 124.431 122.820 0.075 0.000 1.908 51 A HA -0.155 4.165 4.320 0.000 0.000 0.218 51 A C 2.149 179.806 177.584 0.121 0.000 1.181 51 A CA 1.282 53.363 52.037 0.074 0.000 0.627 51 A CB -0.684 18.346 19.000 0.051 0.000 0.818 51 A HN 0.190 nan 8.150 nan 0.000 0.445 52 L N -0.570 120.754 121.223 0.168 0.000 2.046 52 L HA -0.171 4.169 4.340 0.000 0.000 0.208 52 L C 2.556 179.646 176.870 0.367 0.000 1.077 52 L CA 1.160 56.173 54.840 0.288 0.000 0.747 52 L CB -0.381 41.890 42.059 0.353 0.000 0.896 52 L HN 0.282 nan 8.230 nan 0.000 0.432 53 V N -0.148 119.953 119.914 0.311 0.000 2.358 53 V HA -0.274 3.846 4.120 0.000 0.000 0.246 53 V C 2.288 178.502 176.094 0.199 0.000 1.047 53 V CA 1.804 64.262 62.300 0.263 0.000 1.035 53 V CB -0.445 31.461 31.823 0.137 0.000 0.658 53 V HN 0.482 nan 8.190 nan 0.000 0.452 54 E N -0.331 119.946 120.200 0.128 0.000 2.058 54 E HA -0.254 4.096 4.350 0.000 0.000 0.194 54 E C 2.215 178.865 176.600 0.083 0.000 0.997 54 E CA 1.590 58.036 56.400 0.077 0.000 0.801 54 E CB -0.268 29.462 29.700 0.050 0.000 0.746 54 E HN 0.505 nan 8.360 nan 0.000 0.450 55 M N 0.024 119.693 119.600 0.115 0.000 2.159 55 M HA -0.178 4.302 4.480 0.000 0.000 0.263 55 M C 2.459 178.829 176.300 0.116 0.000 1.063 55 M CA 1.320 56.677 55.300 0.095 0.000 1.110 55 M CB -0.314 32.344 32.600 0.097 0.000 1.374 55 M HN 0.270 nan 8.290 nan 0.000 0.411 56 H N 0.639 119.785 119.070 0.128 0.000 2.357 56 H HA -0.108 4.448 4.556 0.000 0.000 0.301 56 H C 1.775 177.145 175.328 0.071 0.000 1.082 56 H CA 1.481 57.606 56.048 0.128 0.000 1.342 56 H CB 0.163 30.091 29.762 0.276 0.000 1.389 56 H HN 0.305 nan 8.280 nan 0.000 0.511 57 K N 0.301 120.645 120.400 -0.092 0.000 2.097 57 K HA -0.058 4.262 4.320 0.000 0.000 0.206 57 K C 2.152 178.675 176.600 -0.127 0.000 1.049 57 K CA 0.968 57.166 56.287 -0.148 0.000 0.933 57 K CB -0.025 32.461 32.500 -0.024 0.000 0.717 57 K HN 0.261 nan 8.250 nan 0.000 0.442 58 A N 0.267 123.045 122.820 -0.068 0.000 2.239 58 A HA 0.118 4.438 4.320 0.000 0.000 0.209 58 A C 1.354 178.895 177.584 -0.071 0.000 1.171 58 A CA 0.975 52.980 52.037 -0.054 0.000 0.768 58 A CB -0.422 18.562 19.000 -0.025 0.000 0.790 58 A HN 0.453 nan 8.150 nan 0.000 0.478 59 G N -1.258 107.475 108.800 -0.111 0.000 2.143 59 G HA2 -0.309 3.651 3.960 0.000 0.000 0.249 59 G HA3 -0.309 3.651 3.960 0.000 0.000 0.249 59 G C 0.671 175.532 174.900 -0.066 0.000 0.981 59 G CA 0.583 45.621 45.100 -0.104 0.000 0.665 59 G HN 0.576 nan 8.290 nan 0.000 0.528 60 Q N -0.935 118.836 119.800 -0.048 0.000 2.269 60 Q HA 0.313 4.653 4.340 0.000 0.000 0.201 60 Q C 0.977 176.937 176.000 -0.066 0.000 0.946 60 Q CA 1.483 57.258 55.803 -0.047 0.000 0.877 60 Q CB 0.557 29.274 28.738 -0.035 0.000 0.963 60 Q HN 0.865 nan 8.270 nan 0.000 0.472 61 V N -2.371 117.513 119.914 -0.049 0.000 3.049 61 V HA 0.609 4.729 4.120 0.000 0.000 0.309 61 V C -0.843 175.205 176.094 -0.076 0.000 1.148 61 V CA -1.140 61.070 62.300 -0.150 0.000 0.990 61 V CB 2.022 33.667 31.823 -0.296 0.000 1.039 61 V HN -0.105 nan 8.190 nan 0.000 0.430 62 S N 0.699 116.250 115.700 -0.248 0.000 2.538 62 S HA 0.763 5.233 4.470 0.000 0.000 0.288 62 S C -0.778 173.573 174.600 -0.415 0.000 1.108 62 S CA -0.432 57.681 58.200 -0.144 0.000 0.971 62 S CB 1.266 64.443 63.200 -0.038 0.000 1.041 62 S HN 0.573 nan 8.310 nan 0.000 0.483 63 F N 2.763 122.648 119.950 -0.109 0.000 2.639 63 F HA 0.422 4.949 4.527 0.000 0.000 0.300 63 F C 1.765 177.485 175.800 -0.133 0.000 1.109 63 F CA -0.461 57.474 58.000 -0.108 0.000 1.335 63 F CB 0.323 39.229 39.000 -0.157 0.000 1.014 63 F HN 0.436 nan 8.300 nan 0.000 0.537 64 K N 0.062 120.415 120.400 -0.080 0.000 2.152 64 K HA -0.112 4.208 4.320 0.000 0.000 0.206 64 K C 0.449 176.831 176.600 -0.362 0.000 1.048 64 K CA 1.532 57.665 56.287 -0.257 0.000 0.933 64 K CB -0.423 31.840 32.500 -0.395 0.000 0.721 64 K HN 0.407 nan 8.250 nan 0.000 0.447 65 H N -1.546 117.554 119.070 0.050 0.000 2.505 65 H HA 0.311 4.867 4.556 0.000 0.000 0.260 65 H C -1.214 174.169 175.328 0.091 0.000 1.168 65 H CA -0.621 55.468 56.048 0.068 0.000 0.945 65 H CB 0.769 30.578 29.762 0.077 0.000 1.800 65 H HN -0.221 nan 8.280 nan 0.000 0.586 66 V N 1.623 121.639 119.914 0.169 0.000 2.495 66 V HA 0.275 4.395 4.120 0.000 0.000 0.298 66 V C -0.147 175.995 176.094 0.079 0.000 1.031 66 V CA -0.857 61.560 62.300 0.196 0.000 0.871 66 V CB 2.331 34.352 31.823 0.330 0.000 0.988 66 V HN 0.050 nan 8.190 nan 0.000 0.432 67 V N 4.131 124.033 119.914 -0.021 0.000 2.459 67 V HA 0.646 4.766 4.120 0.000 0.000 0.295 67 V C 0.294 176.283 176.094 -0.174 0.000 1.029 67 V CA -0.280 61.888 62.300 -0.220 0.000 0.874 67 V CB 2.274 33.763 31.823 -0.557 0.000 0.985 67 V HN 1.059 nan 8.190 nan 0.000 0.438 68 T N 1.642 116.053 114.554 -0.237 0.000 2.912 68 T HA 0.802 5.153 4.350 0.000 0.000 0.288 68 T C -1.071 173.417 174.700 -0.353 0.000 1.030 68 T CA -0.536 61.487 62.100 -0.129 0.000 1.020 68 T CB 1.621 70.542 68.868 0.089 0.000 1.056 68 T HN 0.195 nan 8.240 nan 0.000 0.480 69 F N 1.158 121.060 119.950 -0.080 0.000 2.557 69 F HA 0.502 5.029 4.527 0.000 0.000 0.316 69 F C 0.139 175.992 175.800 0.089 0.000 1.141 69 F CA -0.891 57.099 58.000 -0.017 0.000 0.922 69 F CB 2.246 41.131 39.000 -0.193 0.000 1.194 69 F HN 0.585 nan 8.300 nan 0.000 0.443 70 N N 2.202 121.172 118.700 0.450 0.000 2.495 70 N HA 0.416 5.156 4.740 0.000 0.000 0.280 70 N C 0.959 176.733 175.510 0.439 0.000 1.168 70 N CA -0.445 52.815 53.050 0.349 0.000 0.978 70 N CB 1.145 39.788 38.487 0.260 0.000 1.191 70 N HN 0.622 nan 8.380 nan 0.000 0.497 71 M N 0.027 119.819 119.600 0.320 0.000 2.099 71 M HA -0.082 4.398 4.480 0.000 0.000 0.262 71 M C -0.328 176.030 176.300 0.097 0.000 1.067 71 M CA 1.645 57.085 55.300 0.234 0.000 1.124 71 M CB -0.364 32.245 32.600 0.015 0.000 1.353 71 M HN 0.662 nan 8.290 nan 0.000 0.410 72 D N -2.054 118.367 120.400 0.035 0.000 2.825 72 D HA 0.571 5.211 4.640 0.000 0.000 0.327 72 D C -1.100 175.319 176.300 0.199 0.000 1.277 72 D CA -0.766 53.273 54.000 0.065 0.000 0.950 72 D CB 1.016 41.814 40.800 -0.003 0.000 1.438 72 D HN -0.095 nan 8.370 nan 0.000 0.526 73 E N -1.511 118.794 120.200 0.174 0.000 2.422 73 E HA 0.299 4.649 4.350 0.000 0.000 0.289 73 E C -2.005 174.570 176.600 -0.041 0.000 0.985 73 E CA -0.592 55.857 56.400 0.081 0.000 0.812 73 E CB 0.540 30.302 29.700 0.103 0.000 1.226 73 E HN 0.383 nan 8.360 nan 0.000 0.419 74 Y N 1.446 121.646 120.300 -0.167 0.000 2.578 74 Y HA 0.280 4.830 4.550 0.000 0.000 0.339 74 Y C 0.563 176.430 175.900 -0.057 0.000 1.231 74 Y CA 0.019 58.035 58.100 -0.140 0.000 1.461 74 Y CB 0.696 39.017 38.460 -0.232 0.000 1.323 74 Y HN 0.300 nan 8.280 nan 0.000 0.590 75 V N 2.274 122.290 119.914 0.170 0.000 2.481 75 V HA 0.442 4.562 4.120 0.000 0.000 0.286 75 V C 0.853 176.992 176.094 0.076 0.000 1.042 75 V CA 0.292 62.656 62.300 0.107 0.000 0.928 75 V CB 0.859 32.754 31.823 0.120 0.000 0.986 75 V HN 1.034 nan 8.190 nan 0.000 0.462 76 G N 4.133 112.960 108.800 0.045 0.000 2.184 76 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 76 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 76 G C 0.167 175.065 174.900 -0.003 0.000 0.975 76 G CA 0.270 45.383 45.100 0.021 0.000 0.642 76 G HN 0.563 nan 8.290 nan 0.000 0.536 77 L N 1.712 122.933 121.223 -0.003 0.000 2.290 77 L HA 0.379 4.719 4.340 0.000 0.000 0.284 77 L C -1.677 175.210 176.870 0.029 0.000 1.078 77 L CA -1.668 53.151 54.840 -0.036 0.000 0.815 77 L CB 1.134 43.158 42.059 -0.058 0.000 1.162 77 L HN -0.102 nan 8.230 nan 0.000 0.435 78 P HA -0.006 nan 4.420 nan 0.000 0.265 78 P C 0.252 177.619 177.300 0.112 0.000 1.193 78 P CA 0.059 63.211 63.100 0.085 0.000 0.765 78 P CB 0.584 32.357 31.700 0.121 0.000 0.823 79 K N 2.762 123.185 120.400 0.037 0.000 2.044 79 K HA -0.222 4.098 4.320 0.000 0.000 0.210 79 K C 1.070 177.723 176.600 0.088 0.000 1.049 79 K CA 1.482 57.756 56.287 -0.021 0.000 0.927 79 K CB 0.024 32.382 32.500 -0.237 0.000 0.713 79 K HN 0.415 nan 8.250 nan 0.000 0.443 80 E N 0.317 120.566 120.200 0.082 0.000 2.445 80 E HA -0.066 4.284 4.350 0.000 0.000 0.189 80 E C -0.169 176.529 176.600 0.162 0.000 1.069 80 E CA 0.072 56.557 56.400 0.142 0.000 0.871 80 E CB -0.163 29.580 29.700 0.071 0.000 0.991 80 E HN 0.324 nan 8.360 nan 0.000 0.481 81 H N 2.282 121.414 119.070 0.105 0.000 2.886 81 H HA 0.021 4.577 4.556 0.000 0.000 0.329 81 H C -1.502 173.893 175.328 0.112 0.000 1.044 81 H CA -1.428 54.675 56.048 0.092 0.000 1.456 81 H CB 1.420 31.240 29.762 0.096 0.000 1.464 81 H HN -0.115 nan 8.280 nan 0.000 0.573 82 P HA -0.161 nan 4.420 nan 0.000 0.218 82 P C 0.562 177.998 177.300 0.226 0.000 1.146 82 P CA 1.105 64.256 63.100 0.086 0.000 0.813 82 P CB 0.517 32.191 31.700 -0.043 0.000 0.778 83 E N 0.074 120.520 120.200 0.410 0.000 2.479 83 E HA 0.033 4.383 4.350 0.000 0.000 0.193 83 E C 1.019 177.828 176.600 0.348 0.000 1.049 83 E CA 0.094 56.645 56.400 0.251 0.000 0.870 83 E CB -0.352 29.224 29.700 -0.206 0.000 0.944 83 E HN 0.346 nan 8.360 nan 0.000 0.492 84 S N 0.083 116.008 115.700 0.375 0.000 2.579 84 S HA 0.032 4.502 4.470 0.000 0.000 0.275 84 S C 0.839 175.703 174.600 0.441 0.000 1.345 84 S CA -0.409 57.988 58.200 0.328 0.000 1.031 84 S CB 0.491 63.888 63.200 0.329 0.000 0.892 84 S HN 0.009 nan 8.310 nan 0.000 0.529 85 Y N 0.857 121.321 120.300 0.273 0.000 2.439 85 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 85 Y C 2.025 178.079 175.900 0.257 0.000 1.130 85 Y CA 0.256 58.461 58.100 0.175 0.000 1.254 85 Y CB -1.396 37.078 38.460 0.024 0.000 1.000 85 Y HN 0.950 nan 8.280 nan 0.000 0.554 86 Y N 0.134 120.647 120.300 0.355 0.000 2.200 86 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 86 Y C 2.342 178.477 175.900 0.393 0.000 1.137 86 Y CA 1.818 60.128 58.100 0.350 0.000 1.163 86 Y CB -0.389 38.235 38.460 0.273 0.000 0.988 86 Y HN -0.058 nan 8.280 nan 0.000 0.518 87 S N 0.479 116.408 115.700 0.382 0.000 2.371 87 S HA -0.150 4.320 4.470 0.000 0.000 0.224 87 S C 1.722 176.406 174.600 0.139 0.000 1.029 87 S CA 1.154 59.486 58.200 0.220 0.000 0.978 87 S CB -0.866 62.511 63.200 0.296 0.000 0.833 87 S HN 0.602 nan 8.310 nan 0.000 0.466 88 F N 2.578 122.574 119.950 0.076 0.000 2.095 88 F HA -0.169 4.358 4.527 0.000 0.000 0.298 88 F C 2.141 177.839 175.800 -0.170 0.000 1.104 88 F CA 1.462 59.450 58.000 -0.020 0.000 1.232 88 F CB -0.314 38.694 39.000 0.013 0.000 0.987 88 F HN 0.080 nan 8.300 nan 0.000 0.475 89 M N -0.362 119.277 119.600 0.065 0.000 2.117 89 M HA -0.203 4.277 4.480 0.000 0.000 0.262 89 M C 2.239 178.145 176.300 -0.656 0.000 1.065 89 M CA 1.808 56.870 55.300 -0.397 0.000 1.114 89 M CB -1.767 30.583 32.600 -0.417 0.000 1.361 89 M HN 0.281 nan 8.290 nan 0.000 0.408 90 H N -1.058 117.824 119.070 -0.313 0.000 2.326 90 H HA -0.064 4.492 4.556 0.000 0.000 0.301 90 H C 2.309 177.466 175.328 -0.285 0.000 1.081 90 H CA 1.739 57.649 56.048 -0.230 0.000 1.334 90 H CB 0.006 29.617 29.762 -0.252 0.000 1.385 90 H HN 0.133 nan 8.280 nan 0.000 0.504 91 R N 0.492 120.908 120.500 -0.140 0.000 2.081 91 R HA -0.052 4.288 4.340 0.000 0.000 0.235 91 R C 1.464 177.691 176.300 -0.121 0.000 1.131 91 R CA 1.551 57.566 56.100 -0.142 0.000 0.960 91 R CB 0.021 30.235 30.300 -0.143 0.000 0.856 91 R HN 0.363 nan 8.270 nan 0.000 0.436 92 N N -1.649 116.848 118.700 -0.338 0.000 2.392 92 N HA -0.021 4.719 4.740 0.000 0.000 0.177 92 N C 0.477 175.876 175.510 -0.186 0.000 1.066 92 N CA 0.689 53.540 53.050 -0.332 0.000 0.895 92 N CB 0.462 38.511 38.487 -0.730 0.000 0.988 92 N HN 0.151 nan 8.380 nan 0.000 0.457 93 F N -0.548 119.080 119.950 -0.538 0.000 1.832 93 F HA 0.222 4.749 4.527 0.000 0.000 0.236 93 F C 1.059 176.620 175.800 -0.398 0.000 1.180 93 F CA -0.301 57.359 58.000 -0.565 0.000 1.297 93 F CB -0.556 37.763 39.000 -1.134 0.000 1.748 93 F HN -0.321 nan 8.300 nan 0.000 0.453 94 F N 1.997 121.612 119.950 -0.559 0.000 2.154 94 F HA -0.182 4.345 4.527 0.000 0.000 0.301 94 F C 2.153 177.663 175.800 -0.482 0.000 1.087 94 F CA 1.616 59.234 58.000 -0.637 0.000 1.274 94 F CB -1.427 37.195 39.000 -0.629 0.000 1.009 94 F HN 0.069 nan 8.300 nan 0.000 0.485 95 D N -1.247 118.968 120.400 -0.309 0.000 2.218 95 D HA -0.140 4.500 4.640 0.000 0.000 0.204 95 D C 1.873 177.832 176.300 -0.569 0.000 0.976 95 D CA 1.231 54.957 54.000 -0.458 0.000 0.853 95 D CB -0.356 40.045 40.800 -0.665 0.000 0.939 95 D HN 0.443 nan 8.370 nan 0.000 0.481 96 H N -1.110 117.864 119.070 -0.161 0.000 2.652 96 H HA 0.203 4.759 4.556 0.000 0.000 0.274 96 H C 0.894 176.158 175.328 -0.106 0.000 1.021 96 H CA 0.020 56.006 56.048 -0.103 0.000 1.187 96 H CB 0.570 30.291 29.762 -0.069 0.000 1.505 96 H HN 0.030 nan 8.280 nan 0.000 0.530 97 V N -0.350 119.418 119.914 -0.243 0.000 3.166 97 V HA 0.268 4.388 4.120 0.000 0.000 0.317 97 V C 0.548 176.462 176.094 -0.300 0.000 1.136 97 V CA -0.967 61.081 62.300 -0.420 0.000 1.035 97 V CB 2.263 33.566 31.823 -0.865 0.000 1.110 97 V HN 0.056 nan 8.190 nan 0.000 0.450 98 D N 0.531 120.736 120.400 -0.325 0.000 2.690 98 D HA 0.166 4.807 4.640 0.000 0.000 0.236 98 D C 0.266 176.503 176.300 -0.104 0.000 1.218 98 D CA -0.115 53.828 54.000 -0.095 0.000 0.829 98 D CB -0.066 40.770 40.800 0.062 0.000 1.009 98 D HN 0.671 nan 8.370 nan 0.000 0.482 99 I N 0.836 121.301 120.570 -0.176 0.000 2.371 99 I HA 0.228 4.398 4.170 0.000 0.000 0.290 99 I C -2.293 173.718 176.117 -0.178 0.000 1.028 99 I CA -2.166 59.038 61.300 -0.159 0.000 1.345 99 I CB 1.088 38.943 38.000 -0.243 0.000 1.407 99 I HN -0.208 nan 8.210 nan 0.000 0.501 100 P HA 0.111 nan 4.420 nan 0.000 0.271 100 P C 0.123 177.333 177.300 -0.151 0.000 1.216 100 P CA -0.168 62.864 63.100 -0.114 0.000 0.776 100 P CB 1.092 32.748 31.700 -0.074 0.000 0.881 101 A N 3.599 126.349 122.820 -0.117 0.000 1.940 101 A HA -0.238 4.083 4.320 0.000 0.000 0.219 101 A C 1.840 179.363 177.584 -0.102 0.000 1.176 101 A CA 1.886 53.855 52.037 -0.113 0.000 0.631 101 A CB -1.060 17.912 19.000 -0.047 0.000 0.814 101 A HN 0.745 nan 8.150 nan 0.000 0.446 102 E N -0.667 119.495 120.200 -0.064 0.000 2.338 102 E HA -0.157 4.193 4.350 0.000 0.000 0.197 102 E C 0.901 177.469 176.600 -0.053 0.000 1.007 102 E CA 1.141 57.521 56.400 -0.035 0.000 0.849 102 E CB -0.342 29.359 29.700 0.002 0.000 0.774 102 E HN 0.470 nan 8.360 nan 0.000 0.506 103 N N 0.496 119.133 118.700 -0.106 0.000 2.412 103 N HA 0.164 4.904 4.740 0.000 0.000 0.184 103 N C -0.120 175.229 175.510 -0.268 0.000 1.101 103 N CA 0.336 53.298 53.050 -0.146 0.000 0.881 103 N CB 0.285 38.700 38.487 -0.120 0.000 0.969 103 N HN 0.253 nan 8.380 nan 0.000 0.459 104 I N 1.227 121.616 120.570 -0.302 0.000 2.325 104 I HA 0.138 4.308 4.170 0.000 0.000 0.291 104 I C -0.280 175.686 176.117 -0.252 0.000 1.019 104 I CA -0.307 60.756 61.300 -0.394 0.000 1.302 104 I CB 0.645 38.291 38.000 -0.590 0.000 1.401 104 I HN -0.110 nan 8.210 nan 0.000 0.485 105 N N 8.426 126.954 118.700 -0.286 0.000 2.483 105 N HA 0.547 5.287 4.740 0.000 0.000 0.267 105 N C -1.083 174.530 175.510 0.172 0.000 0.998 105 N CA -0.406 52.542 53.050 -0.169 0.000 0.918 105 N CB 2.293 40.319 38.487 -0.769 0.000 1.215 105 N HN 0.383 nan 8.380 nan 0.000 0.500 106 L N 1.483 122.879 121.223 0.290 0.000 2.341 106 L HA 0.570 4.910 4.340 0.000 0.000 0.267 106 L C -0.015 176.979 176.870 0.207 0.000 1.009 106 L CA -0.909 54.118 54.840 0.311 0.000 0.819 106 L CB 2.173 44.423 42.059 0.318 0.000 1.323 106 L HN 0.191 nan 8.230 nan 0.000 0.425 107 L N 1.567 122.782 121.223 -0.013 0.000 2.349 107 L HA 0.217 4.558 4.340 0.000 0.000 0.275 107 L C 0.428 177.294 176.870 -0.007 0.000 1.115 107 L CA 0.109 54.830 54.840 -0.199 0.000 0.820 107 L CB 0.712 42.567 42.059 -0.341 0.000 1.135 107 L HN 0.601 nan 8.230 nan 0.000 0.445 108 N N 1.921 120.620 118.700 -0.001 0.000 2.555 108 N HA 0.080 4.820 4.740 0.000 0.000 0.244 108 N C 1.081 176.599 175.510 0.013 0.000 1.114 108 N CA -0.159 52.905 53.050 0.024 0.000 0.963 108 N CB 0.855 39.359 38.487 0.028 0.000 1.276 108 N HN 0.838 nan 8.380 nan 0.000 0.510 109 G N 2.475 111.292 108.800 0.029 0.000 2.625 109 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 109 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 109 G C 0.686 175.600 174.900 0.023 0.000 1.132 109 G CA 0.364 45.483 45.100 0.033 0.000 0.782 109 G HN 0.595 nan 8.290 nan 0.000 0.538 110 N N 0.483 119.191 118.700 0.013 0.000 2.541 110 N HA 0.358 5.098 4.740 0.000 0.000 0.297 110 N C 0.120 175.630 175.510 -0.000 0.000 1.503 110 N CA -0.113 52.940 53.050 0.005 0.000 0.919 110 N CB 1.240 39.728 38.487 0.002 0.000 1.305 110 N HN 0.240 nan 8.380 nan 0.000 0.501 111 A N 1.379 124.200 122.820 0.001 0.000 2.302 111 A HA 0.461 4.781 4.320 0.000 0.000 0.285 111 A C -0.753 176.829 177.584 -0.003 0.000 1.105 111 A CA -0.957 51.082 52.037 0.002 0.000 0.816 111 A CB 0.707 19.712 19.000 0.009 0.000 1.067 111 A HN 0.033 nan 8.150 nan 0.000 0.489 112 P HA -0.096 nan 4.420 nan 0.000 0.214 112 P C -0.025 177.270 177.300 -0.008 0.000 1.162 112 P CA 1.123 64.220 63.100 -0.005 0.000 0.879 112 P CB 0.056 31.755 31.700 -0.002 0.000 0.786 113 D N -0.443 119.956 120.400 -0.002 0.000 2.485 113 D HA 0.135 4.775 4.640 0.000 0.000 0.221 113 D C 1.107 177.406 176.300 -0.002 0.000 1.112 113 D CA -0.608 53.389 54.000 -0.004 0.000 0.911 113 D CB 0.023 40.825 40.800 0.003 0.000 1.019 113 D HN -0.256 nan 8.370 nan 0.000 0.516 114 I N 2.418 122.980 120.570 -0.014 0.000 2.335 114 I HA -0.199 3.971 4.170 0.000 0.000 0.251 114 I C 1.864 177.978 176.117 -0.005 0.000 1.129 114 I CA 1.134 62.425 61.300 -0.015 0.000 1.402 114 I CB -0.077 37.901 38.000 -0.038 0.000 1.069 114 I HN 0.448 nan 8.210 nan 0.000 0.424 115 D N -0.248 120.149 120.400 -0.005 0.000 2.183 115 D HA -0.038 4.602 4.640 0.000 0.000 0.203 115 D C 2.156 178.469 176.300 0.021 0.000 0.969 115 D CA 1.140 55.143 54.000 0.005 0.000 0.842 115 D CB 0.391 41.191 40.800 -0.001 0.000 0.957 115 D HN 0.359 nan 8.370 nan 0.000 0.484 116 A N 0.780 123.612 122.820 0.021 0.000 1.929 116 A HA -0.152 4.168 4.320 0.000 0.000 0.216 116 A C 2.051 179.666 177.584 0.052 0.000 1.176 116 A CA 1.441 53.498 52.037 0.033 0.000 0.628 116 A CB -0.331 18.686 19.000 0.027 0.000 0.816 116 A HN 0.099 nan 8.150 nan 0.000 0.444 117 E N 0.174 120.402 120.200 0.046 0.000 2.023 117 E HA -0.198 4.152 4.350 0.000 0.000 0.196 117 E C 1.916 178.571 176.600 0.092 0.000 1.003 117 E CA 2.067 58.504 56.400 0.061 0.000 0.809 117 E CB -0.930 28.786 29.700 0.027 0.000 0.755 117 E HN 0.557 nan 8.360 nan 0.000 0.449 118 C N 0.477 119.816 119.300 0.065 0.000 2.413 118 C HA -0.082 4.378 4.460 0.000 0.000 0.276 118 C C 2.778 177.849 174.990 0.136 0.000 1.248 118 C CA 1.177 60.250 59.018 0.091 0.000 1.742 118 C CB -1.116 26.657 27.740 0.055 0.000 2.017 118 C HN 0.492 nan 8.230 nan 0.000 0.481 119 R N 0.647 121.206 120.500 0.097 0.000 2.096 119 R HA -0.161 4.179 4.340 0.000 0.000 0.235 119 R C 2.180 178.545 176.300 0.108 0.000 1.127 119 R CA 1.525 57.677 56.100 0.087 0.000 0.968 119 R CB -0.250 30.085 30.300 0.057 0.000 0.861 119 R HN 0.628 nan 8.270 nan 0.000 0.440 120 Q N -1.150 118.729 119.800 0.130 0.000 2.172 120 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 120 Q C 1.595 177.724 176.000 0.216 0.000 0.964 120 Q CA 1.287 57.176 55.803 0.144 0.000 0.855 120 Q CB -0.096 28.724 28.738 0.136 0.000 0.918 120 Q HN 0.355 nan 8.270 nan 0.000 0.444 121 Y N 1.873 122.240 120.300 0.111 0.000 2.145 121 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 121 Y C 2.132 178.095 175.900 0.106 0.000 1.145 121 Y CA 1.413 59.612 58.100 0.164 0.000 1.148 121 Y CB 0.146 38.703 38.460 0.162 0.000 0.981 121 Y HN 0.054 nan 8.280 nan 0.000 0.507 122 E N 0.138 120.437 120.200 0.166 0.000 2.118 122 E HA -0.229 4.121 4.350 0.000 0.000 0.195 122 E C 2.039 178.631 176.600 -0.013 0.000 0.992 122 E CA 1.506 57.925 56.400 0.033 0.000 0.804 122 E CB -0.192 29.544 29.700 0.060 0.000 0.741 122 E HN 0.669 nan 8.360 nan 0.000 0.458 123 E N 0.474 120.694 120.200 0.033 0.000 2.072 123 E HA -0.136 4.214 4.350 0.000 0.000 0.191 123 E C 2.106 178.711 176.600 0.009 0.000 0.985 123 E CA 0.634 57.045 56.400 0.019 0.000 0.801 123 E CB 0.131 29.855 29.700 0.039 0.000 0.750 123 E HN -0.006 nan 8.360 nan 0.000 0.452 124 K N 0.749 121.180 120.400 0.052 0.000 2.009 124 K HA -0.149 4.171 4.320 0.000 0.000 0.210 124 K C 2.147 178.827 176.600 0.133 0.000 1.049 124 K CA 1.055 57.423 56.287 0.135 0.000 0.929 124 K CB -0.467 32.217 32.500 0.307 0.000 0.714 124 K HN 0.206 nan 8.250 nan 0.000 0.440 125 I N 0.860 121.329 120.570 -0.168 0.000 2.208 125 I HA -0.296 3.874 4.170 0.000 0.000 0.245 125 I C 2.448 178.496 176.117 -0.115 0.000 1.097 125 I CA 1.130 62.188 61.300 -0.403 0.000 1.363 125 I CB -0.217 37.406 38.000 -0.628 0.000 1.051 125 I HN 0.077 nan 8.210 nan 0.000 0.413 126 R N 0.840 121.287 120.500 -0.088 0.000 2.152 126 R HA -0.106 4.234 4.340 0.000 0.000 0.232 126 R C 2.546 178.825 176.300 -0.035 0.000 1.117 126 R CA 1.655 57.725 56.100 -0.050 0.000 0.981 126 R CB -0.901 29.375 30.300 -0.040 0.000 0.870 126 R HN 0.535 nan 8.270 nan 0.000 0.451 127 S N -0.703 114.961 115.700 -0.060 0.000 2.402 127 S HA -0.124 4.346 4.470 0.000 0.000 0.229 127 S C 1.756 176.258 174.600 -0.163 0.000 1.021 127 S CA 0.809 58.926 58.200 -0.138 0.000 0.974 127 S CB -0.365 62.694 63.200 -0.234 0.000 0.800 127 S HN 0.304 nan 8.310 nan 0.000 0.484 128 Y N 1.950 122.264 120.300 0.024 0.000 2.490 128 Y HA 0.378 4.929 4.550 0.000 0.000 0.285 128 Y C 2.302 178.201 175.900 -0.001 0.000 1.117 128 Y CA 0.083 58.206 58.100 0.038 0.000 1.262 128 Y CB -0.127 38.379 38.460 0.078 0.000 1.043 128 Y HN 0.509 nan 8.280 nan 0.000 0.553 129 G N -0.346 108.505 108.800 0.086 0.000 3.642 129 G HA2 -0.235 3.725 3.960 0.000 0.000 0.205 129 G HA3 -0.235 3.725 3.960 0.000 0.000 0.205 129 G C 0.162 175.028 174.900 -0.056 0.000 1.526 129 G CA 0.079 45.190 45.100 0.019 0.000 1.097 129 G HN 0.214 nan 8.290 nan 0.000 0.596 130 K N -0.155 120.161 120.400 -0.141 0.000 2.562 130 K HA 0.623 4.943 4.320 0.000 0.000 0.267 130 K C -1.193 175.120 176.600 -0.479 0.000 0.938 130 K CA -0.897 55.235 56.287 -0.258 0.000 0.840 130 K CB 1.598 33.960 32.500 -0.230 0.000 1.390 130 K HN 0.243 nan 8.250 nan 0.000 0.428 131 I N 4.864 125.202 120.570 -0.387 0.000 2.352 131 I HA 0.095 4.265 4.170 0.000 0.000 0.290 131 I C 1.297 177.131 176.117 -0.472 0.000 1.036 131 I CA -0.471 60.572 61.300 -0.429 0.000 1.336 131 I CB 0.830 38.665 38.000 -0.275 0.000 1.407 131 I HN 0.669 nan 8.210 nan 0.000 0.497 132 H N 5.706 124.505 119.070 -0.451 0.000 2.428 132 H HA 0.121 4.677 4.556 0.000 0.000 0.296 132 H C -0.039 175.143 175.328 -0.244 0.000 1.062 132 H CA 0.801 56.565 56.048 -0.475 0.000 1.350 132 H CB 0.463 29.561 29.762 -1.106 0.000 1.403 132 H HN 0.300 nan 8.280 nan 0.000 0.533 133 L N -0.051 121.095 121.223 -0.128 0.000 2.516 133 L HA 0.324 4.664 4.340 0.000 0.000 0.267 133 L C -1.981 174.916 176.870 0.046 0.000 0.957 133 L CA -0.759 54.129 54.840 0.079 0.000 0.860 133 L CB 1.842 44.055 42.059 0.258 0.000 1.265 133 L HN -0.202 nan 8.230 nan 0.000 0.403 134 F N 5.851 125.811 119.950 0.017 0.000 2.427 134 F HA 0.627 5.155 4.527 0.000 0.000 0.348 134 F C -0.151 175.648 175.800 -0.002 0.000 1.125 134 F CA -0.557 57.444 58.000 0.001 0.000 0.989 134 F CB 1.628 40.605 39.000 -0.038 0.000 1.165 134 F HN 0.586 nan 8.300 nan 0.000 0.442 135 M N 4.832 124.630 119.600 0.330 0.000 2.363 135 M HA 0.744 5.224 4.480 0.000 0.000 0.343 135 M C -0.337 176.065 176.300 0.170 0.000 1.165 135 M CA -0.012 55.393 55.300 0.175 0.000 1.046 135 M CB 1.280 33.915 32.600 0.058 0.000 1.648 135 M HN 0.711 nan 8.290 nan 0.000 0.452 136 G N 1.738 110.563 108.800 0.042 0.000 2.663 136 G HA2 0.715 4.676 3.960 0.000 0.000 0.299 136 G HA3 0.715 4.676 3.960 0.000 0.000 0.299 136 G C -1.435 173.428 174.900 -0.061 0.000 1.372 136 G CA -0.478 44.608 45.100 -0.022 0.000 0.781 136 G HN 0.950 nan 8.290 nan 0.000 0.491 137 G N -2.102 106.652 108.800 -0.076 0.000 3.108 137 G HA2 0.753 4.713 3.960 0.000 0.000 0.268 137 G HA3 0.753 4.713 3.960 0.000 0.000 0.268 137 G C -1.494 173.378 174.900 -0.047 0.000 1.361 137 G CA -0.474 44.588 45.100 -0.063 0.000 1.047 137 G HN 1.486 nan 8.290 nan 0.000 0.540 138 V N -0.643 119.245 119.914 -0.044 0.000 2.760 138 V HA 0.786 4.906 4.120 0.000 0.000 0.309 138 V C 0.555 176.575 176.094 -0.124 0.000 1.077 138 V CA 0.140 62.407 62.300 -0.055 0.000 0.910 138 V CB 1.654 33.459 31.823 -0.030 0.000 1.008 138 V HN 1.214 nan 8.190 nan 0.000 0.424 139 G N 3.214 111.801 108.800 -0.355 0.000 2.562 139 G HA2 0.230 4.190 3.960 0.000 0.000 0.275 139 G HA3 0.230 4.190 3.960 0.000 0.000 0.275 139 G C 0.597 175.336 174.900 -0.267 0.000 1.196 139 G CA -0.356 44.419 45.100 -0.541 0.000 0.908 139 G HN 0.751 nan 8.290 nan 0.000 0.524 140 N N 0.514 119.114 118.700 -0.167 0.000 2.205 140 N HA -0.118 4.622 4.740 0.000 0.000 0.186 140 N C 1.434 176.910 175.510 -0.057 0.000 1.015 140 N CA 1.540 54.559 53.050 -0.051 0.000 0.862 140 N CB -0.004 38.469 38.487 -0.024 0.000 0.986 140 N HN 0.696 nan 8.380 nan 0.000 0.429 141 D N -1.272 119.000 120.400 -0.213 0.000 2.325 141 D HA 0.170 4.810 4.640 0.000 0.000 0.225 141 D C 1.072 177.061 176.300 -0.519 0.000 1.096 141 D CA 0.254 53.990 54.000 -0.439 0.000 0.844 141 D CB -0.403 40.188 40.800 -0.347 0.000 0.925 141 D HN 0.213 nan 8.370 nan 0.000 0.513 142 G N 1.006 109.727 108.800 -0.130 0.000 2.159 142 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 142 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 142 G C 0.126 175.048 174.900 0.036 0.000 0.977 142 G CA 0.263 45.439 45.100 0.126 0.000 0.652 142 G HN 0.841 nan 8.290 nan 0.000 0.531 143 H N -0.400 118.677 119.070 0.012 0.000 2.732 143 H HA 0.644 5.200 4.556 0.000 0.000 0.351 143 H C 0.309 175.647 175.328 0.016 0.000 1.090 143 H CA -0.902 55.158 56.048 0.020 0.000 1.431 143 H CB 0.857 30.644 29.762 0.041 0.000 1.447 143 H HN 0.416 nan 8.280 nan 0.000 0.582 144 I N 3.033 123.729 120.570 0.210 0.000 2.354 144 I HA 0.485 4.656 4.170 0.000 0.000 0.292 144 I C 0.449 176.579 176.117 0.022 0.000 0.989 144 I CA 0.261 61.608 61.300 0.079 0.000 1.188 144 I CB 0.283 38.281 38.000 -0.005 0.000 1.342 144 I HN 1.211 nan 8.210 nan 0.000 0.457 145 A N 5.594 128.366 122.820 -0.079 0.000 5.699 145 A HA -0.311 4.009 4.320 0.000 0.000 0.280 145 A C -0.074 177.329 177.584 -0.302 0.000 2.071 145 A CA 1.244 53.125 52.037 -0.260 0.000 0.714 145 A CB -1.283 17.597 19.000 -0.200 0.000 1.162 145 A HN 0.712 nan 8.150 nan 0.000 0.363 146 F N 1.652 121.494 119.950 -0.179 0.000 2.837 146 F HA 0.275 4.802 4.527 0.000 0.000 0.298 146 F C 0.897 176.572 175.800 -0.209 0.000 1.161 146 F CA -0.842 56.972 58.000 -0.309 0.000 1.353 146 F CB -0.118 38.756 39.000 -0.209 0.000 0.951 146 F HN 0.350 nan 8.300 nan 0.000 0.508 147 N N 2.303 121.024 118.700 0.036 0.000 2.739 147 N HA 0.011 4.751 4.740 0.000 0.000 0.266 147 N C 0.363 175.900 175.510 0.044 0.000 1.168 147 N CA 0.101 53.172 53.050 0.034 0.000 1.055 147 N CB 0.403 38.907 38.487 0.029 0.000 1.393 147 N HN 0.255 nan 8.380 nan 0.000 0.514 148 E N 1.274 121.478 120.200 0.006 0.000 2.442 148 E HA 0.086 4.436 4.350 0.000 0.000 0.260 148 E C -2.068 174.505 176.600 -0.045 0.000 1.148 148 E CA -1.246 55.154 56.400 0.001 0.000 0.976 148 E CB -0.100 29.574 29.700 -0.044 0.000 0.967 148 E HN 0.221 nan 8.360 nan 0.000 0.454 149 P HA -0.088 nan 4.420 nan 0.000 0.264 149 P C -0.209 176.939 177.300 -0.253 0.000 1.179 149 P CA 1.504 64.493 63.100 -0.184 0.000 0.763 149 P CB 0.334 31.895 31.700 -0.231 0.000 0.806 150 A N 1.260 123.795 122.820 -0.476 0.000 3.031 150 A HA -0.162 4.158 4.320 0.000 0.000 0.244 150 A C 0.582 177.946 177.584 -0.366 0.000 1.341 150 A CA 0.711 52.245 52.037 -0.838 0.000 0.943 150 A CB -2.439 16.280 19.000 -0.467 0.000 1.122 150 A HN 0.416 nan 8.150 nan 0.000 0.760 151 S N 0.418 116.019 115.700 -0.165 0.000 2.525 151 S HA 0.542 5.012 4.470 0.000 0.000 0.278 151 S C 0.552 175.202 174.600 0.083 0.000 1.234 151 S CA 0.460 58.651 58.200 -0.016 0.000 1.058 151 S CB 1.459 64.661 63.200 0.003 0.000 0.983 151 S HN 1.329 nan 8.310 nan 0.000 0.495 152 S N 2.324 118.080 115.700 0.093 0.000 2.552 152 S HA 0.092 4.562 4.470 0.000 0.000 0.289 152 S C 1.035 175.688 174.600 0.089 0.000 1.304 152 S CA -0.454 57.812 58.200 0.111 0.000 1.063 152 S CB -0.093 63.151 63.200 0.073 0.000 0.848 152 S HN 0.634 nan 8.310 nan 0.000 0.499 153 L N 3.599 124.876 121.223 0.090 0.000 2.599 153 L HA 0.145 4.485 4.340 0.000 0.000 0.230 153 L C 1.743 178.642 176.870 0.047 0.000 1.141 153 L CA 0.582 55.464 54.840 0.069 0.000 0.877 153 L CB -0.460 41.640 42.059 0.068 0.000 1.009 153 L HN 0.805 nan 8.230 nan 0.000 0.447 154 A N -0.770 122.075 122.820 0.043 0.000 2.589 154 A HA 0.230 4.551 4.320 0.000 0.000 0.283 154 A C 0.949 178.551 177.584 0.030 0.000 1.187 154 A CA -0.245 51.811 52.037 0.032 0.000 0.957 154 A CB 0.065 19.081 19.000 0.027 0.000 1.175 154 A HN 0.277 nan 8.150 nan 0.000 0.532 155 S N 0.360 116.080 115.700 0.034 0.000 2.584 155 S HA 0.531 5.001 4.470 0.000 0.000 0.270 155 S C 0.312 174.928 174.600 0.027 0.000 1.346 155 S CA -0.302 57.917 58.200 0.031 0.000 1.018 155 S CB 1.186 64.406 63.200 0.033 0.000 0.899 155 S HN 0.408 nan 8.310 nan 0.000 0.542 156 R N 0.098 120.617 120.500 0.032 0.000 2.944 156 R HA 0.499 4.839 4.340 0.000 0.000 0.233 156 R C -0.156 176.175 176.300 0.050 0.000 1.346 156 R CA -0.801 55.322 56.100 0.039 0.000 1.082 156 R CB 0.267 30.590 30.300 0.038 0.000 1.434 156 R HN 0.743 nan 8.270 nan 0.000 0.510 157 T N 3.209 117.808 114.554 0.075 0.000 2.902 157 T HA 0.207 4.558 4.350 0.000 0.000 0.301 157 T C 0.522 175.260 174.700 0.063 0.000 1.012 157 T CA 0.228 62.383 62.100 0.091 0.000 1.151 157 T CB 0.184 69.151 68.868 0.164 0.000 0.946 157 T HN 0.458 nan 8.240 nan 0.000 0.542 158 R N 2.250 122.778 120.500 0.047 0.000 2.826 158 R HA 0.493 4.833 4.340 0.000 0.000 0.269 158 R C -1.371 174.944 176.300 0.025 0.000 1.031 158 R CA -1.012 55.106 56.100 0.030 0.000 0.900 158 R CB 0.982 31.297 30.300 0.026 0.000 1.318 158 R HN 0.539 nan 8.270 nan 0.000 0.447 159 I N 0.772 121.347 120.570 0.009 0.000 2.472 159 I HA 0.379 4.549 4.170 0.000 0.000 0.290 159 I C -0.914 175.218 176.117 0.025 0.000 1.016 159 I CA -0.363 60.940 61.300 0.005 0.000 1.348 159 I CB 0.886 38.858 38.000 -0.048 0.000 1.417 159 I HN 0.591 nan 8.210 nan 0.000 0.521 160 K N 3.742 124.178 120.400 0.059 0.000 2.498 160 K HA 0.442 4.762 4.320 0.000 0.000 0.254 160 K C -1.189 175.480 176.600 0.115 0.000 0.933 160 K CA -0.486 55.839 56.287 0.064 0.000 0.806 160 K CB 2.181 34.707 32.500 0.043 0.000 1.301 160 K HN 0.523 nan 8.250 nan 0.000 0.432 161 T N 3.713 118.334 114.554 0.112 0.000 2.743 161 T HA 0.387 4.737 4.350 0.000 0.000 0.293 161 T C 0.037 174.685 174.700 -0.086 0.000 0.945 161 T CA -0.548 61.606 62.100 0.091 0.000 1.030 161 T CB 0.131 69.074 68.868 0.124 0.000 0.912 161 T HN 0.290 nan 8.240 nan 0.000 0.483 162 L N 2.703 123.806 121.223 -0.201 0.000 2.439 162 L HA 0.210 4.550 4.340 0.000 0.000 0.269 162 L C 1.357 178.129 176.870 -0.164 0.000 1.179 162 L CA -0.308 54.382 54.840 -0.250 0.000 0.828 162 L CB 0.368 42.220 42.059 -0.344 0.000 1.106 162 L HN 0.556 nan 8.230 nan 0.000 0.467 163 T N 0.564 115.046 114.554 -0.120 0.000 2.860 163 T HA -0.025 4.325 4.350 0.000 0.000 0.299 163 T C 1.227 175.905 174.700 -0.036 0.000 1.045 163 T CA -0.135 61.931 62.100 -0.057 0.000 1.071 163 T CB 0.476 69.323 68.868 -0.034 0.000 0.985 163 T HN 0.581 nan 8.240 nan 0.000 0.537 164 H N 1.694 120.710 119.070 -0.089 0.000 2.387 164 H HA -0.105 4.451 4.556 0.000 0.000 0.299 164 H C 1.152 176.446 175.328 -0.058 0.000 1.090 164 H CA 1.737 57.735 56.048 -0.083 0.000 1.332 164 H CB 0.327 30.046 29.762 -0.072 0.000 1.386 164 H HN 0.569 nan 8.280 nan 0.000 0.516 165 D N -0.372 119.985 120.400 -0.071 0.000 2.144 165 D HA -0.102 4.538 4.640 0.000 0.000 0.199 165 D C 2.039 178.296 176.300 -0.073 0.000 0.984 165 D CA 1.384 55.329 54.000 -0.091 0.000 0.834 165 D CB -0.473 40.308 40.800 -0.031 0.000 0.955 165 D HN 0.356 nan 8.370 nan 0.000 0.465 166 T N 0.659 115.199 114.554 -0.024 0.000 2.821 166 T HA -0.074 4.276 4.350 0.000 0.000 0.267 166 T C 1.927 176.629 174.700 0.004 0.000 1.046 166 T CA 0.785 62.920 62.100 0.059 0.000 1.139 166 T CB 0.048 68.958 68.868 0.071 0.000 0.871 166 T HN 0.167 nan 8.240 nan 0.000 0.454 167 R N 0.344 120.775 120.500 -0.115 0.000 2.115 167 R HA 0.049 4.389 4.340 0.000 0.000 0.226 167 R C 2.396 178.604 176.300 -0.153 0.000 1.100 167 R CA 0.647 56.653 56.100 -0.156 0.000 0.980 167 R CB -0.439 29.721 30.300 -0.234 0.000 0.875 167 R HN 0.241 nan 8.270 nan 0.000 0.445 168 V N 0.984 120.770 119.914 -0.213 0.000 2.379 168 V HA -0.174 3.946 4.120 0.000 0.000 0.245 168 V C 2.418 178.478 176.094 -0.058 0.000 1.044 168 V CA 1.889 64.085 62.300 -0.173 0.000 1.036 168 V CB -0.499 31.192 31.823 -0.220 0.000 0.664 168 V HN 0.363 nan 8.190 nan 0.000 0.453 169 A N 0.479 123.290 122.820 -0.015 0.000 1.902 169 A HA -0.205 4.115 4.320 0.000 0.000 0.217 169 A C 1.911 179.566 177.584 0.118 0.000 1.181 169 A CA 2.078 54.144 52.037 0.049 0.000 0.623 169 A CB -0.591 18.462 19.000 0.088 0.000 0.818 169 A HN 0.579 nan 8.150 nan 0.000 0.443 170 N N 0.173 118.994 118.700 0.201 0.000 2.467 170 N HA -0.054 4.686 4.740 0.000 0.000 0.184 170 N C 1.682 177.433 175.510 0.402 0.000 1.106 170 N CA 1.073 54.372 53.050 0.415 0.000 0.892 170 N CB -0.210 38.582 38.487 0.508 0.000 0.969 170 N HN 0.629 nan 8.380 nan 0.000 0.454 171 S N 0.375 116.177 115.700 0.170 0.000 2.447 171 S HA -0.049 4.421 4.470 0.000 0.000 0.233 171 S C 1.808 176.492 174.600 0.141 0.000 1.006 171 S CA 0.341 58.642 58.200 0.168 0.000 0.957 171 S CB -0.096 63.123 63.200 0.031 0.000 0.773 171 S HN 0.190 nan 8.310 nan 0.000 0.507 172 R N 0.106 120.574 120.500 -0.053 0.000 2.133 172 R HA -0.082 4.258 4.340 0.000 0.000 0.247 172 R C 1.211 177.334 176.300 -0.295 0.000 1.151 172 R CA 1.971 57.898 56.100 -0.289 0.000 0.971 172 R CB -0.528 29.390 30.300 -0.637 0.000 0.866 172 R HN 0.568 nan 8.270 nan 0.000 0.447 173 F N -1.726 118.333 119.950 0.181 0.000 2.797 173 F HA 0.125 4.652 4.527 0.000 0.000 0.302 173 F C 0.487 176.180 175.800 -0.179 0.000 1.130 173 F CA 0.173 58.194 58.000 0.035 0.000 1.387 173 F CB 0.327 39.356 39.000 0.048 0.000 1.107 173 F HN -0.141 nan 8.300 nan 0.000 0.577 174 F N 0.256 120.314 119.950 0.179 0.000 2.879 174 F HA 0.271 4.798 4.527 0.000 0.000 0.354 174 F C 0.057 175.894 175.800 0.062 0.000 1.291 174 F CA -1.114 56.958 58.000 0.120 0.000 1.238 174 F CB -0.418 38.617 39.000 0.059 0.000 1.005 174 F HN -0.106 nan 8.300 nan 0.000 0.508 175 D N 0.770 121.258 120.400 0.147 0.000 2.751 175 D HA -0.287 4.353 4.640 0.000 0.000 0.233 175 D C 0.051 176.396 176.300 0.074 0.000 1.149 175 D CA 1.029 55.081 54.000 0.087 0.000 0.682 175 D CB -1.292 39.557 40.800 0.082 0.000 1.068 175 D HN 0.582 nan 8.370 nan 0.000 0.429 176 N N -0.397 118.346 118.700 0.071 0.000 2.693 176 N HA -0.221 4.519 4.740 0.000 0.000 0.249 176 N C -0.633 174.901 175.510 0.040 0.000 1.119 176 N CA 1.347 54.420 53.050 0.039 0.000 0.717 176 N CB -0.373 38.120 38.487 0.010 0.000 1.071 176 N HN 0.397 nan 8.380 nan 0.000 0.555 177 D N 0.256 120.699 120.400 0.072 0.000 2.485 177 D HA 0.273 4.913 4.640 0.000 0.000 0.221 177 D C 1.131 177.429 176.300 -0.004 0.000 1.112 177 D CA -0.396 53.629 54.000 0.041 0.000 0.911 177 D CB 0.665 41.504 40.800 0.065 0.000 1.019 177 D HN -0.039 nan 8.370 nan 0.000 0.516 178 V N 3.899 123.790 119.914 -0.039 0.000 2.453 178 V HA -0.293 3.827 4.120 0.000 0.000 0.252 178 V C 1.879 177.889 176.094 -0.140 0.000 1.068 178 V CA 1.406 63.645 62.300 -0.102 0.000 1.070 178 V CB -0.565 31.205 31.823 -0.088 0.000 0.664 178 V HN 0.469 nan 8.190 nan 0.000 0.461 179 N N -0.017 118.629 118.700 -0.090 0.000 2.364 179 N HA -0.145 4.596 4.740 0.000 0.000 0.183 179 N C 1.845 177.264 175.510 -0.150 0.000 1.022 179 N CA 0.970 53.960 53.050 -0.101 0.000 0.883 179 N CB -0.252 38.203 38.487 -0.053 0.000 0.965 179 N HN 0.615 nan 8.380 nan 0.000 0.438 180 Q N -0.377 119.328 119.800 -0.158 0.000 2.354 180 Q HA 0.118 4.458 4.340 0.000 0.000 0.203 180 Q C -0.214 175.403 176.000 -0.638 0.000 0.933 180 Q CA 0.172 55.859 55.803 -0.193 0.000 0.901 180 Q CB 0.596 29.376 28.738 0.071 0.000 1.007 180 Q HN 0.102 nan 8.270 nan 0.000 0.495 181 V N 3.628 123.044 119.914 -0.830 0.000 2.521 181 V HA 0.074 4.194 4.120 0.000 0.000 0.286 181 V C -2.118 173.468 176.094 -0.847 0.000 1.034 181 V CA -1.322 60.218 62.300 -1.266 0.000 1.045 181 V CB 0.406 31.762 31.823 -0.779 0.000 0.974 181 V HN 0.083 nan 8.190 nan 0.000 0.480 182 P HA 0.098 nan 4.420 nan 0.000 0.265 182 P C 0.391 177.434 177.300 -0.429 0.000 1.193 182 P CA 0.047 62.788 63.100 -0.597 0.000 0.765 182 P CB 0.429 31.750 31.700 -0.630 0.000 0.823 183 K N 1.426 121.579 120.400 -0.412 0.000 2.361 183 K HA 0.039 4.359 4.320 0.000 0.000 0.196 183 K C -0.020 176.181 176.600 -0.665 0.000 1.039 183 K CA 0.859 56.807 56.287 -0.565 0.000 1.001 183 K CB -0.011 32.050 32.500 -0.732 0.000 0.795 183 K HN 0.472 nan 8.250 nan 0.000 0.495 184 Y N -0.070 120.170 120.300 -0.101 0.000 2.602 184 Y HA 0.619 5.169 4.550 0.000 0.000 0.342 184 Y C -0.340 175.538 175.900 -0.037 0.000 1.029 184 Y CA -1.516 56.538 58.100 -0.077 0.000 1.080 184 Y CB 2.075 40.503 38.460 -0.054 0.000 1.284 184 Y HN -0.128 nan 8.280 nan 0.000 0.485 185 A N 1.330 124.236 122.820 0.143 0.000 2.594 185 A HA 0.662 4.982 4.320 0.000 0.000 0.296 185 A C -2.033 175.617 177.584 0.110 0.000 1.061 185 A CA -0.771 51.330 52.037 0.106 0.000 0.689 185 A CB 1.026 20.046 19.000 0.033 0.000 1.280 185 A HN 0.683 nan 8.150 nan 0.000 0.406 186 L N 1.457 122.735 121.223 0.091 0.000 2.305 186 L HA 0.699 5.039 4.340 0.000 0.000 0.281 186 L C 0.461 177.378 176.870 0.078 0.000 1.085 186 L CA -0.185 54.685 54.840 0.050 0.000 0.813 186 L CB 1.578 43.631 42.059 -0.009 0.000 1.157 186 L HN 0.813 nan 8.230 nan 0.000 0.436 187 T N 1.921 116.517 114.554 0.070 0.000 2.923 187 T HA 0.458 4.808 4.350 0.000 0.000 0.311 187 T C -0.500 174.236 174.700 0.061 0.000 1.183 187 T CA -0.576 61.568 62.100 0.073 0.000 1.020 187 T CB 1.560 70.502 68.868 0.123 0.000 1.165 187 T HN 0.351 nan 8.240 nan 0.000 0.482 188 V N 2.418 122.375 119.914 0.072 0.000 3.096 188 V HA 0.804 4.924 4.120 0.000 0.000 0.306 188 V C 1.007 177.113 176.094 0.019 0.000 1.088 188 V CA 0.053 62.408 62.300 0.091 0.000 1.129 188 V CB 0.156 32.046 31.823 0.113 0.000 1.014 188 V HN 1.044 nan 8.190 nan 0.000 0.486 189 G N 0.806 109.617 108.800 0.019 0.000 2.511 189 G HA2 0.458 4.418 3.960 0.000 0.000 0.316 189 G HA3 0.458 4.418 3.960 0.000 0.000 0.316 189 G C 0.636 175.518 174.900 -0.030 0.000 1.210 189 G CA -0.212 44.889 45.100 0.003 0.000 0.969 189 G HN 0.829 nan 8.290 nan 0.000 0.492 190 V N 1.062 120.968 119.914 -0.013 0.000 2.343 190 V HA -0.101 4.019 4.120 0.000 0.000 0.247 190 V C 3.062 179.150 176.094 -0.009 0.000 1.051 190 V CA 2.475 64.764 62.300 -0.018 0.000 1.036 190 V CB -1.045 30.789 31.823 0.017 0.000 0.654 190 V HN 0.829 nan 8.190 nan 0.000 0.451 191 G N -0.113 108.692 108.800 0.009 0.000 2.422 191 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 191 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 191 G C 1.662 176.569 174.900 0.011 0.000 1.146 191 G CA 1.528 46.639 45.100 0.017 0.000 0.769 191 G HN 0.494 nan 8.290 nan 0.000 0.547 192 T N 1.317 115.871 114.554 -0.000 0.000 2.788 192 T HA -0.041 4.309 4.350 0.000 0.000 0.268 192 T C 2.372 177.063 174.700 -0.015 0.000 1.044 192 T CA 0.862 62.963 62.100 0.003 0.000 1.139 192 T CB -0.150 68.731 68.868 0.021 0.000 0.867 192 T HN 0.163 nan 8.240 nan 0.000 0.454 193 L N 0.108 121.273 121.223 -0.096 0.000 2.109 193 L HA 0.097 4.437 4.340 0.000 0.000 0.207 193 L C 2.312 179.169 176.870 -0.022 0.000 1.086 193 L CA 0.861 55.589 54.840 -0.188 0.000 0.760 193 L CB -0.395 41.484 42.059 -0.299 0.000 0.910 193 L HN 0.233 nan 8.230 nan 0.000 0.437 194 L N -0.634 120.622 121.223 0.055 0.000 2.376 194 L HA -0.146 4.194 4.340 0.000 0.000 0.219 194 L C 1.595 178.580 176.870 0.192 0.000 1.133 194 L CA 0.468 55.433 54.840 0.209 0.000 0.816 194 L CB -0.357 41.780 42.059 0.131 0.000 0.933 194 L HN 0.241 nan 8.230 nan 0.000 0.449 195 D N 0.448 120.911 120.400 0.105 0.000 2.323 195 D HA 0.060 4.700 4.640 0.000 0.000 0.209 195 D C 1.108 177.466 176.300 0.097 0.000 0.973 195 D CA 0.337 54.378 54.000 0.068 0.000 0.874 195 D CB 0.139 40.952 40.800 0.022 0.000 0.930 195 D HN 0.207 nan 8.370 nan 0.000 0.521 196 A N 0.802 123.719 122.820 0.162 0.000 2.445 196 A HA 0.001 4.321 4.320 0.000 0.000 0.242 196 A C 1.427 179.150 177.584 0.230 0.000 1.075 196 A CA -0.121 52.009 52.037 0.155 0.000 0.777 196 A CB 0.510 19.637 19.000 0.213 0.000 1.013 196 A HN 0.052 nan 8.150 nan 0.000 0.493 197 E N 0.203 120.473 120.200 0.117 0.000 2.072 197 E HA -0.120 4.231 4.350 0.000 0.000 0.191 197 E C 0.482 177.251 176.600 0.281 0.000 0.985 197 E CA 1.331 57.826 56.400 0.158 0.000 0.801 197 E CB 0.163 29.922 29.700 0.098 0.000 0.750 197 E HN 0.751 nan 8.360 nan 0.000 0.452 198 E N -0.661 119.664 120.200 0.208 0.000 2.331 198 E HA 0.345 4.695 4.350 0.000 0.000 0.275 198 E C -1.839 174.794 176.600 0.054 0.000 0.895 198 E CA -0.629 55.880 56.400 0.182 0.000 0.753 198 E CB 2.299 32.133 29.700 0.224 0.000 1.216 198 E HN -0.116 nan 8.360 nan 0.000 0.434 199 V N 4.425 124.292 119.914 -0.079 0.000 2.531 199 V HA 0.455 4.575 4.120 0.000 0.000 0.301 199 V C -0.359 175.722 176.094 -0.021 0.000 1.034 199 V CA -0.666 61.580 62.300 -0.090 0.000 0.865 199 V CB 1.616 33.250 31.823 -0.314 0.000 0.995 199 V HN 0.780 nan 8.190 nan 0.000 0.424 200 M N 6.245 125.868 119.600 0.038 0.000 2.134 200 M HA 0.601 5.081 4.480 0.000 0.000 0.310 200 M C -1.810 174.488 176.300 -0.003 0.000 0.966 200 M CA -0.496 54.820 55.300 0.027 0.000 0.922 200 M CB 1.106 33.765 32.600 0.097 0.000 1.537 200 M HN 0.436 nan 8.290 nan 0.000 0.424 201 I N 5.544 126.086 120.570 -0.048 0.000 2.377 201 I HA 0.379 4.549 4.170 0.000 0.000 0.293 201 I C -0.726 175.347 176.117 -0.073 0.000 0.987 201 I CA -0.830 60.434 61.300 -0.060 0.000 1.185 201 I CB 1.417 39.374 38.000 -0.071 0.000 1.341 201 I HN 0.584 nan 8.210 nan 0.000 0.455 202 L N 7.022 128.205 121.223 -0.066 0.000 2.289 202 L HA 0.474 4.814 4.340 0.000 0.000 0.285 202 L C -0.036 176.794 176.870 -0.067 0.000 1.049 202 L CA -0.498 54.300 54.840 -0.070 0.000 0.804 202 L CB 1.495 43.514 42.059 -0.067 0.000 1.195 202 L HN 0.208 nan 8.230 nan 0.000 0.428 203 V N 5.472 125.342 119.914 -0.073 0.000 2.407 203 V HA 0.560 4.680 4.120 0.000 0.000 0.291 203 V C -0.222 175.842 176.094 -0.049 0.000 1.018 203 V CA -0.584 61.680 62.300 -0.060 0.000 0.842 203 V CB 1.723 33.502 31.823 -0.073 0.000 0.996 203 V HN 0.485 nan 8.190 nan 0.000 0.426 204 L N 3.997 125.203 121.223 -0.028 0.000 2.408 204 L HA 0.951 5.291 4.340 0.000 0.000 0.268 204 L C 0.411 177.278 176.870 -0.005 0.000 0.986 204 L CA -0.448 54.382 54.840 -0.017 0.000 0.820 204 L CB 2.117 44.172 42.059 -0.007 0.000 1.303 204 L HN 0.940 nan 8.230 nan 0.000 0.411 205 G N 1.046 109.844 108.800 -0.004 0.000 2.692 205 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 205 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 205 G C 0.490 175.390 174.900 0.001 0.000 1.243 205 G CA -0.139 44.962 45.100 0.002 0.000 0.782 205 G HN 0.869 nan 8.290 nan 0.000 0.625 206 S N -0.229 115.473 115.700 0.004 0.000 2.419 206 S HA -0.112 4.358 4.470 0.000 0.000 0.233 206 S C 1.797 176.404 174.600 0.012 0.000 1.016 206 S CA 1.760 59.963 58.200 0.005 0.000 0.974 206 S CB -0.063 63.141 63.200 0.006 0.000 0.786 206 S HN 0.729 nan 8.310 nan 0.000 0.492 207 Q N 0.618 120.427 119.800 0.015 0.000 2.439 207 Q HA 0.044 4.384 4.340 0.000 0.000 0.211 207 Q C 0.928 176.946 176.000 0.029 0.000 0.978 207 Q CA 0.789 56.606 55.803 0.022 0.000 0.897 207 Q CB -0.022 28.728 28.738 0.019 0.000 0.956 207 Q HN 0.523 nan 8.270 nan 0.000 0.483 208 K N -1.128 119.284 120.400 0.021 0.000 2.373 208 K HA 0.237 4.557 4.320 0.000 0.000 0.202 208 K C 1.407 178.019 176.600 0.021 0.000 1.025 208 K CA 0.296 56.598 56.287 0.024 0.000 1.115 208 K CB 0.641 33.143 32.500 0.004 0.000 0.858 208 K HN 0.025 nan 8.250 nan 0.000 0.525 209 A N 1.431 124.259 122.820 0.014 0.000 1.908 209 A HA -0.111 4.209 4.320 0.000 0.000 0.218 209 A C 2.122 179.697 177.584 -0.015 0.000 1.181 209 A CA 1.218 53.253 52.037 -0.004 0.000 0.627 209 A CB -0.481 18.517 19.000 -0.003 0.000 0.818 209 A HN 0.205 nan 8.150 nan 0.000 0.445 210 L N -1.059 120.173 121.223 0.015 0.000 2.109 210 L HA -0.130 4.210 4.340 0.000 0.000 0.207 210 L C 3.067 179.873 176.870 -0.106 0.000 1.086 210 L CA 0.874 55.695 54.840 -0.032 0.000 0.760 210 L CB -0.501 41.612 42.059 0.090 0.000 0.910 210 L HN 0.440 nan 8.230 nan 0.000 0.437 211 A N -0.137 122.744 122.820 0.103 0.000 1.930 211 A HA -0.178 4.142 4.320 0.000 0.000 0.217 211 A C 2.289 179.868 177.584 -0.007 0.000 1.175 211 A CA 1.220 53.362 52.037 0.175 0.000 0.627 211 A CB -0.592 18.539 19.000 0.219 0.000 0.815 211 A HN 0.353 nan 8.150 nan 0.000 0.443 212 L N -0.605 120.599 121.223 -0.033 0.000 2.056 212 L HA -0.212 4.129 4.340 0.000 0.000 0.207 212 L C 2.814 179.627 176.870 -0.094 0.000 1.078 212 L CA 2.149 56.952 54.840 -0.060 0.000 0.749 212 L CB -0.453 41.572 42.059 -0.057 0.000 0.901 212 L HN 0.668 nan 8.230 nan 0.000 0.433 213 Q N -0.386 119.339 119.800 -0.126 0.000 2.084 213 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 213 Q C 2.097 177.965 176.000 -0.219 0.000 0.978 213 Q CA 1.766 57.479 55.803 -0.149 0.000 0.844 213 Q CB -0.011 28.632 28.738 -0.158 0.000 0.898 213 Q HN 0.579 nan 8.270 nan 0.000 0.426 214 A N 0.687 123.286 122.820 -0.368 0.000 1.933 214 A HA -0.077 4.244 4.320 0.000 0.000 0.218 214 A C 2.240 179.692 177.584 -0.219 0.000 1.175 214 A CA 1.606 53.356 52.037 -0.478 0.000 0.628 214 A CB -0.795 17.596 19.000 -1.014 0.000 0.814 214 A HN 0.549 nan 8.150 nan 0.000 0.444 215 A N -0.853 121.893 122.820 -0.124 0.000 1.929 215 A HA 0.113 4.433 4.320 0.000 0.000 0.216 215 A C 2.132 179.691 177.584 -0.042 0.000 1.176 215 A CA 1.790 53.798 52.037 -0.048 0.000 0.628 215 A CB -0.509 18.474 19.000 -0.028 0.000 0.816 215 A HN 0.386 nan 8.150 nan 0.000 0.444 216 V N -0.781 119.103 119.914 -0.050 0.000 2.575 216 V HA -0.030 4.090 4.120 0.000 0.000 0.242 216 V C 1.900 177.995 176.094 0.003 0.000 1.045 216 V CA 1.641 63.939 62.300 -0.003 0.000 1.065 216 V CB -0.420 31.415 31.823 0.020 0.000 0.717 216 V HN 0.586 nan 8.190 nan 0.000 0.467 217 E N 0.079 120.255 120.200 -0.040 0.000 2.489 217 E HA 0.243 4.593 4.350 0.000 0.000 0.204 217 E C 1.168 177.723 176.600 -0.075 0.000 1.006 217 E CA 0.274 56.646 56.400 -0.047 0.000 0.936 217 E CB 0.630 30.301 29.700 -0.049 0.000 1.002 217 E HN 0.578 nan 8.360 nan 0.000 0.488 218 G N 0.360 109.095 108.800 -0.109 0.000 2.563 218 G HA2 0.249 4.209 3.960 0.000 0.000 0.283 218 G HA3 0.249 4.209 3.960 0.000 0.000 0.283 218 G C -0.162 174.697 174.900 -0.068 0.000 1.309 218 G CA -0.539 44.486 45.100 -0.124 0.000 1.022 218 G HN 0.133 nan 8.290 nan 0.000 0.501 219 C N -1.089 118.180 119.300 -0.052 0.000 2.335 219 C HA 0.564 5.024 4.460 0.000 0.000 0.363 219 C C 0.858 175.854 174.990 0.010 0.000 1.198 219 C CA -0.687 58.321 59.018 -0.016 0.000 2.279 219 C CB 0.923 28.658 27.740 -0.008 0.000 2.334 219 C HN 0.661 nan 8.230 nan 0.000 0.559 220 V N 3.225 123.152 119.914 0.022 0.000 2.521 220 V HA 0.511 4.631 4.120 0.000 0.000 0.286 220 V C -0.335 175.796 176.094 0.061 0.000 1.034 220 V CA 0.306 62.633 62.300 0.045 0.000 1.045 220 V CB 0.167 32.012 31.823 0.038 0.000 0.974 220 V HN 1.155 nan 8.190 nan 0.000 0.480 221 N N 1.852 120.619 118.700 0.111 0.000 2.823 221 N HA 0.373 5.113 4.740 0.000 0.000 0.251 221 N C 0.018 175.670 175.510 0.237 0.000 1.392 221 N CA -0.320 52.816 53.050 0.143 0.000 0.864 221 N CB 1.030 39.630 38.487 0.188 0.000 1.481 221 N HN 0.813 nan 8.380 nan 0.000 0.508 222 H N -0.488 118.638 119.070 0.092 0.000 2.539 222 H HA 0.246 4.802 4.556 0.000 0.000 0.267 222 H C 0.425 175.791 175.328 0.063 0.000 0.982 222 H CA -0.366 55.725 56.048 0.073 0.000 1.146 222 H CB 0.177 29.967 29.762 0.047 0.000 1.382 222 H HN 0.294 nan 8.280 nan 0.000 0.577 223 M N 0.179 119.950 119.600 0.286 0.000 2.349 223 M HA -0.001 4.480 4.480 0.000 0.000 0.266 223 M C -0.422 175.787 176.300 -0.151 0.000 1.076 223 M CA 0.655 55.965 55.300 0.017 0.000 1.126 223 M CB -0.393 32.267 32.600 0.098 0.000 1.392 223 M HN 0.422 nan 8.290 nan 0.000 0.440 224 W N 0.932 122.269 121.300 0.063 0.000 2.416 224 W HA 0.288 4.948 4.660 -0.000 0.000 0.294 224 W C 1.338 177.886 176.519 0.048 0.000 0.966 224 W CA -0.476 56.894 57.345 0.041 0.000 1.686 224 W CB -0.191 29.285 29.460 0.027 0.000 1.612 224 W HN 0.176 nan 8.180 nan 0.000 0.420 225 T N -1.965 112.700 114.554 0.185 0.000 2.897 225 T HA -0.273 4.077 4.350 0.000 0.000 0.271 225 T C 1.696 176.471 174.700 0.125 0.000 1.084 225 T CA 1.104 63.290 62.100 0.143 0.000 1.123 225 T CB -0.033 68.894 68.868 0.098 0.000 0.865 225 T HN 0.268 nan 8.240 nan 0.000 0.496 226 I N 2.964 123.621 120.570 0.144 0.000 2.567 226 I HA -0.122 4.048 4.170 0.000 0.000 0.257 226 I C 2.348 178.513 176.117 0.080 0.000 1.184 226 I CA 1.103 62.459 61.300 0.093 0.000 1.451 226 I CB -0.498 37.561 38.000 0.099 0.000 1.089 226 I HN 0.470 nan 8.210 nan 0.000 0.441 227 S N -0.506 115.263 115.700 0.116 0.000 2.507 227 S HA -0.184 4.286 4.470 0.000 0.000 0.235 227 S C 2.277 176.917 174.600 0.067 0.000 0.988 227 S CA 0.613 58.861 58.200 0.080 0.000 0.944 227 S CB -1.891 61.368 63.200 0.097 0.000 0.762 227 S HN 0.712 nan 8.310 nan 0.000 0.526 228 C N 0.689 120.032 119.300 0.071 0.000 2.422 228 C HA 0.214 4.674 4.460 0.000 0.000 0.286 228 C C 2.283 177.313 174.990 0.067 0.000 1.412 228 C CA -0.157 58.900 59.018 0.064 0.000 1.786 228 C CB -1.937 25.837 27.740 0.057 0.000 1.835 228 C HN 0.594 nan 8.230 nan 0.000 0.533 229 L N 0.688 121.942 121.223 0.052 0.000 2.353 229 L HA -0.144 4.196 4.340 0.000 0.000 0.220 229 L C 2.942 179.862 176.870 0.084 0.000 1.133 229 L CA 1.322 56.198 54.840 0.060 0.000 0.798 229 L CB -0.745 41.321 42.059 0.011 0.000 0.922 229 L HN 0.490 nan 8.230 nan 0.000 0.445 230 Q N -0.033 119.804 119.800 0.063 0.000 2.291 230 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 230 Q C 1.946 177.984 176.000 0.062 0.000 0.970 230 Q CA 0.960 56.798 55.803 0.057 0.000 0.876 230 Q CB 0.048 28.809 28.738 0.039 0.000 0.935 230 Q HN 0.583 nan 8.270 nan 0.000 0.455 231 L N -0.630 120.636 121.223 0.072 0.000 2.585 231 L HA 0.108 4.448 4.340 0.000 0.000 0.226 231 L C 0.974 177.880 176.870 0.060 0.000 1.113 231 L CA -0.165 54.709 54.840 0.055 0.000 0.876 231 L CB 0.030 42.116 42.059 0.047 0.000 1.072 231 L HN 0.222 nan 8.230 nan 0.000 0.468 232 H N 1.667 120.751 119.070 0.023 0.000 2.548 232 H HA 0.160 4.716 4.556 0.000 0.000 0.331 232 H C -1.665 173.684 175.328 0.036 0.000 1.093 232 H CA -1.470 54.594 56.048 0.027 0.000 1.367 232 H CB 2.096 31.873 29.762 0.024 0.000 1.455 232 H HN -0.116 nan 8.280 nan 0.000 0.519 233 P HA 0.017 nan 4.420 nan 0.000 0.223 233 P C -0.172 177.198 177.300 0.117 0.000 1.151 233 P CA 1.064 64.135 63.100 -0.049 0.000 0.787 233 P CB 0.482 32.106 31.700 -0.127 0.000 0.788 234 K N -0.240 120.371 120.400 0.352 0.000 2.992 234 K HA 0.560 4.881 4.320 0.000 0.000 0.178 234 K C -1.275 175.501 176.600 0.292 0.000 1.122 234 K CA -0.362 56.115 56.287 0.317 0.000 0.926 234 K CB 0.883 33.550 32.500 0.278 0.000 1.121 234 K HN -0.082 nan 8.250 nan 0.000 0.610 235 A N 2.895 125.828 122.820 0.189 0.000 2.337 235 A HA 0.783 5.103 4.320 0.000 0.000 0.329 235 A C -0.620 176.969 177.584 0.009 0.000 1.146 235 A CA -0.665 51.397 52.037 0.041 0.000 0.800 235 A CB 0.663 19.677 19.000 0.023 0.000 1.220 235 A HN 0.534 nan 8.150 nan 0.000 0.472 236 I N 2.009 122.556 120.570 -0.039 0.000 2.582 236 I HA 0.386 4.557 4.170 0.000 0.000 0.292 236 I C -0.642 175.389 176.117 -0.142 0.000 1.066 236 I CA -0.286 60.957 61.300 -0.095 0.000 1.053 236 I CB 2.202 40.148 38.000 -0.089 0.000 1.241 236 I HN 0.562 nan 8.210 nan 0.000 0.421 237 M N 6.013 125.481 119.600 -0.220 0.000 2.190 237 M HA 0.472 4.953 4.480 0.000 0.000 0.312 237 M C -1.112 175.006 176.300 -0.303 0.000 0.990 237 M CA -0.848 54.317 55.300 -0.224 0.000 0.927 237 M CB 2.298 34.766 32.600 -0.221 0.000 1.571 237 M HN 0.187 nan 8.290 nan 0.000 0.427 238 V N 2.950 122.710 119.914 -0.258 0.000 2.347 238 V HA 0.465 4.585 4.120 0.000 0.000 0.280 238 V C -0.294 175.674 176.094 -0.211 0.000 1.021 238 V CA -0.585 61.529 62.300 -0.310 0.000 0.847 238 V CB 1.021 32.698 31.823 -0.244 0.000 0.990 238 V HN 0.993 nan 8.190 nan 0.000 0.444 239 C N 3.588 122.756 119.300 -0.219 0.000 2.667 239 C HA 0.775 5.236 4.460 0.000 0.000 0.323 239 C C -0.112 174.809 174.990 -0.115 0.000 1.214 239 C CA -0.867 58.063 59.018 -0.146 0.000 1.721 239 C CB 1.681 29.335 27.740 -0.142 0.000 2.275 239 C HN 0.935 nan 8.230 nan 0.000 0.491 240 D N 0.091 120.446 120.400 -0.075 0.000 2.478 240 D HA 0.200 4.840 4.640 0.000 0.000 0.263 240 D C 0.716 176.989 176.300 -0.045 0.000 1.153 240 D CA -0.638 53.331 54.000 -0.052 0.000 1.038 240 D CB 0.433 41.215 40.800 -0.031 0.000 1.120 240 D HN 0.747 nan 8.370 nan 0.000 0.564 241 E N -0.367 119.815 120.200 -0.031 0.000 2.031 241 E HA -0.125 4.225 4.350 0.000 0.000 0.193 241 E C -0.771 175.818 176.600 -0.019 0.000 0.994 241 E CA 1.036 57.422 56.400 -0.023 0.000 0.800 241 E CB -0.841 28.851 29.700 -0.015 0.000 0.752 241 E HN 0.393 nan 8.360 nan 0.000 0.447 242 P HA -0.161 nan 4.420 nan 0.000 0.219 242 P C 1.389 178.682 177.300 -0.013 0.000 1.146 242 P CA 1.666 64.761 63.100 -0.010 0.000 0.808 242 P CB -0.140 31.557 31.700 -0.005 0.000 0.779 243 S N -0.703 114.985 115.700 -0.020 0.000 2.515 243 S HA -0.058 4.412 4.470 0.000 0.000 0.231 243 S C 1.651 176.233 174.600 -0.030 0.000 0.987 243 S CA 1.338 59.524 58.200 -0.025 0.000 0.936 243 S CB -1.658 61.521 63.200 -0.036 0.000 0.766 243 S HN 0.328 nan 8.310 nan 0.000 0.528 244 T N -1.535 113.002 114.554 -0.028 0.000 3.122 244 T HA 0.326 4.677 4.350 0.000 0.000 0.250 244 T C 1.521 176.214 174.700 -0.012 0.000 1.067 244 T CA -0.310 61.777 62.100 -0.023 0.000 0.966 244 T CB -0.254 68.602 68.868 -0.020 0.000 1.002 244 T HN 0.119 nan 8.240 nan 0.000 0.542 245 M N 1.534 121.127 119.600 -0.011 0.000 2.279 245 M HA 0.050 4.530 4.480 0.000 0.000 0.264 245 M C 1.622 177.916 176.300 -0.009 0.000 1.062 245 M CA 1.181 56.477 55.300 -0.007 0.000 1.099 245 M CB -0.729 31.868 32.600 -0.005 0.000 1.394 245 M HN 0.340 nan 8.290 nan 0.000 0.426 246 E N 0.151 120.341 120.200 -0.016 0.000 2.479 246 E HA 0.225 4.575 4.350 0.000 0.000 0.193 246 E C 0.618 177.203 176.600 -0.025 0.000 1.049 246 E CA 0.015 56.401 56.400 -0.024 0.000 0.870 246 E CB 0.264 29.943 29.700 -0.036 0.000 0.944 246 E HN 0.450 nan 8.360 nan 0.000 0.492 247 L N 1.162 122.377 121.223 -0.014 0.000 2.453 247 L HA 0.175 4.515 4.340 0.000 0.000 0.261 247 L C 0.899 177.770 176.870 0.002 0.000 1.179 247 L CA -0.270 54.569 54.840 -0.001 0.000 0.813 247 L CB 0.531 42.607 42.059 0.027 0.000 1.110 247 L HN -0.287 nan 8.230 nan 0.000 0.466 248 K N 0.300 120.702 120.400 0.002 0.000 2.258 248 K HA 0.091 4.412 4.320 0.000 0.000 0.264 248 K C 0.956 177.561 176.600 0.008 0.000 1.007 248 K CA -0.494 55.791 56.287 -0.003 0.000 0.941 248 K CB 1.319 33.810 32.500 -0.014 0.000 0.966 248 K HN 0.329 nan 8.250 nan 0.000 0.480 249 V N 2.953 122.868 119.914 0.003 0.000 2.332 249 V HA -0.312 3.808 4.120 0.000 0.000 0.248 249 V C 2.226 178.326 176.094 0.010 0.000 1.055 249 V CA 2.110 64.415 62.300 0.008 0.000 1.038 249 V CB -0.682 31.142 31.823 0.002 0.000 0.651 249 V HN 0.831 nan 8.190 nan 0.000 0.450 250 K N -0.221 120.176 120.400 -0.004 0.000 2.148 250 K HA -0.143 4.177 4.320 0.000 0.000 0.204 250 K C 1.924 178.515 176.600 -0.015 0.000 1.050 250 K CA 1.864 58.144 56.287 -0.012 0.000 0.942 250 K CB -0.704 31.776 32.500 -0.034 0.000 0.724 250 K HN 0.408 nan 8.250 nan 0.000 0.446 251 T N 1.728 116.276 114.554 -0.010 0.000 2.737 251 T HA -0.087 4.263 4.350 0.000 0.000 0.265 251 T C 1.676 176.435 174.700 0.099 0.000 1.038 251 T CA 1.159 63.258 62.100 -0.001 0.000 1.144 251 T CB -0.184 68.720 68.868 0.060 0.000 0.866 251 T HN 0.145 nan 8.240 nan 0.000 0.434 252 L N 1.075 122.374 121.223 0.126 0.000 2.156 252 L HA 0.114 4.454 4.340 0.000 0.000 0.208 252 L C 2.499 179.436 176.870 0.113 0.000 1.095 252 L CA 1.445 56.383 54.840 0.164 0.000 0.770 252 L CB -0.451 41.663 42.059 0.093 0.000 0.914 252 L HN -0.033 nan 8.230 nan 0.000 0.439 253 R N -1.110 119.427 120.500 0.061 0.000 2.080 253 R HA -0.261 4.079 4.340 0.000 0.000 0.236 253 R C 2.285 178.598 176.300 0.021 0.000 1.137 253 R CA 2.164 58.285 56.100 0.035 0.000 0.943 253 R CB -1.098 29.218 30.300 0.025 0.000 0.846 253 R HN 0.487 nan 8.270 nan 0.000 0.431 254 Y N 0.479 120.694 120.300 -0.142 0.000 2.081 254 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 254 Y C 2.064 177.837 175.900 -0.211 0.000 1.163 254 Y CA 2.123 60.077 58.100 -0.243 0.000 1.135 254 Y CB -0.705 37.488 38.460 -0.446 0.000 0.970 254 Y HN -0.019 nan 8.280 nan 0.000 0.498 255 F N 0.314 120.265 119.950 0.001 0.000 2.234 255 F HA -0.181 4.346 4.527 0.000 0.000 0.299 255 F C 2.367 178.088 175.800 -0.131 0.000 1.087 255 F CA 1.284 59.226 58.000 -0.097 0.000 1.340 255 F CB -0.868 38.126 39.000 -0.011 0.000 1.031 255 F HN 0.162 nan 8.300 nan 0.000 0.500 256 N N 0.660 119.400 118.700 0.066 0.000 2.142 256 N HA -0.154 4.586 4.740 0.000 0.000 0.186 256 N C 1.779 177.267 175.510 -0.035 0.000 1.023 256 N CA 1.518 54.575 53.050 0.012 0.000 0.852 256 N CB -0.179 38.316 38.487 0.014 0.000 0.998 256 N HN 0.496 nan 8.380 nan 0.000 0.424 257 E N 0.732 120.882 120.200 -0.085 0.000 2.107 257 E HA -0.073 4.277 4.350 0.000 0.000 0.191 257 E C 2.144 178.668 176.600 -0.126 0.000 0.982 257 E CA 0.450 56.790 56.400 -0.101 0.000 0.809 257 E CB -0.386 29.244 29.700 -0.118 0.000 0.756 257 E HN 0.296 nan 8.360 nan 0.000 0.459 258 L N 0.970 122.070 121.223 -0.205 0.000 2.046 258 L HA -0.123 4.217 4.340 0.000 0.000 0.208 258 L C 1.866 178.703 176.870 -0.055 0.000 1.077 258 L CA 1.187 55.923 54.840 -0.173 0.000 0.747 258 L CB -0.185 41.731 42.059 -0.238 0.000 0.896 258 L HN 0.131 nan 8.230 nan 0.000 0.432 259 E N -0.382 119.801 120.200 -0.028 0.000 2.465 259 E HA 0.143 4.493 4.350 0.000 0.000 0.195 259 E C 1.663 178.270 176.600 0.011 0.000 1.028 259 E CA 0.451 56.852 56.400 0.001 0.000 0.899 259 E CB 0.452 30.134 29.700 -0.031 0.000 1.032 259 E HN 0.294 nan 8.360 nan 0.000 0.468 260 A N 2.079 124.897 122.820 -0.002 0.000 1.852 260 A HA -0.235 4.085 4.320 0.000 0.000 0.217 260 A C 1.867 179.468 177.584 0.028 0.000 1.215 260 A CA 1.451 53.491 52.037 0.006 0.000 0.641 260 A CB -0.270 18.727 19.000 -0.005 0.000 0.838 260 A HN 0.077 nan 8.150 nan 0.000 0.450 261 E N -0.253 119.965 120.200 0.030 0.000 2.409 261 E HA -0.123 4.227 4.350 0.000 0.000 0.198 261 E C 1.222 177.865 176.600 0.071 0.000 1.024 261 E CA 0.956 57.382 56.400 0.042 0.000 0.861 261 E CB -0.656 29.064 29.700 0.033 0.000 0.788 261 E HN 0.771 nan 8.360 nan 0.000 0.521 262 N N 0.486 119.242 118.700 0.093 0.000 2.398 262 N HA 0.035 4.776 4.740 0.000 0.000 0.188 262 N C 1.434 177.095 175.510 0.252 0.000 1.122 262 N CA 0.207 53.357 53.050 0.168 0.000 0.866 262 N CB 0.273 38.868 38.487 0.181 0.000 0.970 262 N HN 0.242 nan 8.380 nan 0.000 0.462 263 I N -5.029 115.639 120.570 0.163 0.000 4.442 263 I HA 0.257 4.428 4.170 0.000 0.000 0.331 263 I C 0.546 176.733 176.117 0.117 0.000 1.364 263 I CA -0.303 61.103 61.300 0.178 0.000 1.207 263 I CB 0.281 38.324 38.000 0.071 0.000 1.298 263 I HN -0.175 nan 8.210 nan 0.000 0.463 264 K N 2.087 122.537 120.400 0.084 0.000 2.574 264 K HA 0.102 4.422 4.320 0.000 0.000 0.193 264 K C 1.868 178.502 176.600 0.056 0.000 1.035 264 K CA 0.946 57.267 56.287 0.057 0.000 0.982 264 K CB -0.089 32.435 32.500 0.041 0.000 0.795 264 K HN 0.586 nan 8.250 nan 0.000 0.491 265 G N 1.200 110.044 108.800 0.073 0.000 2.653 265 G HA2 -0.058 3.902 3.960 0.000 0.000 0.212 265 G HA3 -0.058 3.902 3.960 0.000 0.000 0.212 265 G C 0.311 175.241 174.900 0.050 0.000 1.138 265 G CA 0.255 45.388 45.100 0.055 0.000 0.782 265 G HN 0.235 nan 8.290 nan 0.000 0.535 266 L N 0.000 121.258 121.223 0.058 0.000 2.949 266 L HA 0.000 4.340 4.340 0.000 0.000 0.249 266 L CA 0.000 54.869 54.840 0.048 0.000 0.813 266 L CB 0.000 42.079 42.059 0.033 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502