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 3bxb_1_B DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.833 176.870 -0.061 0.000 1.165 4 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 4 L CB 0.000 42.069 42.059 0.016 0.000 0.961 5 I N 3.187 123.727 120.570 -0.049 0.000 2.278 5 I HA 0.237 4.422 4.170 0.024 0.000 0.296 5 I C 0.733 176.928 176.117 0.130 0.000 1.121 5 I CA 0.481 61.727 61.300 -0.090 0.000 1.267 5 I CB 0.064 37.945 38.000 -0.199 0.000 1.447 5 I HN 0.294 nan 8.210 nan 0.000 0.509 6 T N 1.380 115.987 114.554 0.088 0.000 2.893 6 T HA 0.340 4.704 4.350 0.024 0.000 0.279 6 T C 1.065 175.877 174.700 0.186 0.000 0.991 6 T CA -0.482 61.702 62.100 0.141 0.000 0.950 6 T CB 1.681 70.587 68.868 0.064 0.000 1.223 6 T HN 0.373 nan 8.240 nan 0.000 0.585 7 E N 0.522 120.805 120.200 0.138 0.000 2.160 7 E HA -0.030 4.334 4.350 0.024 0.000 0.195 7 E C 0.151 176.829 176.600 0.131 0.000 0.991 7 E CA 1.095 57.584 56.400 0.148 0.000 0.810 7 E CB 0.011 29.753 29.700 0.069 0.000 0.742 7 E HN 0.546 nan 8.360 nan 0.000 0.466 8 N N 0.001 118.760 118.700 0.098 0.000 2.296 8 N HA 0.241 4.996 4.740 0.024 0.000 0.294 8 N C -0.854 174.707 175.510 0.085 0.000 1.033 8 N CA -0.346 52.754 53.050 0.083 0.000 0.839 8 N CB 1.587 40.109 38.487 0.058 0.000 1.395 8 N HN -0.025 nan 8.380 nan 0.000 0.479 9 M N 1.518 121.176 119.600 0.096 0.000 2.518 9 M HA 0.345 4.839 4.480 0.024 0.000 0.300 9 M C -0.924 175.442 176.300 0.108 0.000 1.175 9 M CA -0.472 54.912 55.300 0.139 0.000 0.890 9 M CB 2.014 34.651 32.600 0.062 0.000 1.710 9 M HN 0.494 nan 8.290 nan 0.000 0.453 10 H N 1.120 120.257 119.070 0.111 0.000 2.595 10 H HA 0.802 5.373 4.556 0.024 0.000 0.346 10 H C -0.959 174.388 175.328 0.031 0.000 1.181 10 H CA -0.415 55.673 56.048 0.066 0.000 1.242 10 H CB 1.456 31.228 29.762 0.017 0.000 1.652 10 H HN 0.447 nan 8.280 nan 0.000 0.548 11 M N 0.409 120.052 119.600 0.072 0.000 2.501 11 M HA 0.482 4.976 4.480 0.024 0.000 0.293 11 M C -1.160 175.066 176.300 -0.124 0.000 1.192 11 M CA -0.648 54.577 55.300 -0.125 0.000 0.886 11 M CB 2.430 34.861 32.600 -0.281 0.000 1.710 11 M HN 0.310 nan 8.290 nan 0.000 0.457 12 K N 1.613 121.889 120.400 -0.207 0.000 2.371 12 K HA 0.882 5.216 4.320 0.024 0.000 0.251 12 K C -1.687 174.739 176.600 -0.289 0.000 0.934 12 K CA -0.711 55.444 56.287 -0.219 0.000 0.798 12 K CB 2.876 35.256 32.500 -0.200 0.000 1.204 12 K HN 0.745 nan 8.250 nan 0.000 0.427 13 L N 2.293 123.340 121.223 -0.292 0.000 2.388 13 L HA 0.599 4.953 4.340 0.024 0.000 0.264 13 L C -1.817 174.819 176.870 -0.391 0.000 0.998 13 L CA -0.680 54.087 54.840 -0.123 0.000 0.817 13 L CB 1.338 43.550 42.059 0.254 0.000 1.338 13 L HN 0.617 nan 8.230 nan 0.000 0.414 14 Y N 4.362 124.746 120.300 0.139 0.000 2.425 14 Y HA 0.672 5.235 4.550 0.023 0.000 0.344 14 Y C -0.167 175.772 175.900 0.064 0.000 0.969 14 Y CA -0.687 57.474 58.100 0.102 0.000 1.052 14 Y CB 2.117 40.614 38.460 0.061 0.000 1.215 14 Y HN 0.490 nan 8.280 nan 0.000 0.451 15 M N 2.786 122.502 119.600 0.193 0.000 2.386 15 M HA 0.510 5.004 4.480 0.024 0.000 0.293 15 M C -1.900 174.382 176.300 -0.029 0.000 1.120 15 M CA -0.307 55.030 55.300 0.063 0.000 0.909 15 M CB 2.707 35.327 32.600 0.034 0.000 1.661 15 M HN 0.927 nan 8.290 nan 0.000 0.452 16 E N 2.486 122.579 120.200 -0.178 0.000 2.356 16 E HA 0.808 5.173 4.350 0.024 0.000 0.275 16 E C -0.980 175.279 176.600 -0.568 0.000 0.904 16 E CA -0.437 55.739 56.400 -0.373 0.000 0.757 16 E CB 2.688 32.304 29.700 -0.140 0.000 1.232 16 E HN 0.962 nan 8.360 nan 0.000 0.442 17 G N 0.868 109.112 108.800 -0.926 0.000 2.404 17 G HA2 0.246 4.221 3.960 0.024 0.000 0.253 17 G HA3 0.246 4.221 3.960 0.024 0.000 0.253 17 G C -1.237 173.460 174.900 -0.338 0.000 1.253 17 G CA -0.183 44.607 45.100 -0.517 0.000 0.917 17 G HN 0.500 nan 8.290 nan 0.000 0.480 18 T N -0.814 113.759 114.554 0.032 0.000 2.916 18 T HA 0.623 4.988 4.350 0.024 0.000 0.305 18 T C -1.489 173.317 174.700 0.176 0.000 1.119 18 T CA -0.231 61.981 62.100 0.188 0.000 1.008 18 T CB 1.831 70.767 68.868 0.114 0.000 1.129 18 T HN 1.045 nan 8.240 nan 0.000 0.480 19 V N 4.532 124.510 119.914 0.106 0.000 2.623 19 V HA 0.416 4.551 4.120 0.024 0.000 0.304 19 V C -0.163 175.947 176.094 0.027 0.000 1.054 19 V CA -1.077 61.139 62.300 -0.140 0.000 0.882 19 V CB 1.667 32.961 31.823 -0.882 0.000 1.002 19 V HN 1.022 nan 8.190 nan 0.000 0.424 20 N N 4.324 123.060 118.700 0.060 0.000 2.708 20 N HA -0.219 4.536 4.740 0.024 0.000 0.251 20 N C 0.686 176.103 175.510 -0.155 0.000 1.017 20 N CA 1.207 54.290 53.050 0.056 0.000 0.742 20 N CB -1.007 37.582 38.487 0.170 0.000 0.943 20 N HN 0.859 nan 8.380 nan 0.000 0.539 21 N N -1.849 116.785 118.700 -0.110 0.000 2.782 21 N HA -0.233 4.522 4.740 0.024 0.000 0.251 21 N C -1.221 174.140 175.510 -0.249 0.000 1.101 21 N CA 0.977 53.927 53.050 -0.168 0.000 0.764 21 N CB -1.199 37.172 38.487 -0.193 0.000 1.122 21 N HN 0.667 nan 8.380 nan 0.000 0.561 22 H N 0.090 119.263 119.070 0.173 0.000 2.623 22 H HA 0.212 4.782 4.556 0.024 0.000 0.299 22 H C 0.474 176.012 175.328 0.349 0.000 1.052 22 H CA -0.530 55.667 56.048 0.249 0.000 1.231 22 H CB 0.681 30.614 29.762 0.285 0.000 1.389 22 H HN 0.161 nan 8.280 nan 0.000 0.469 23 H N 4.543 123.783 119.070 0.284 0.000 2.707 23 H HA 0.179 4.749 4.556 0.024 0.000 0.359 23 H C -0.692 174.842 175.328 0.342 0.000 1.113 23 H CA -0.068 56.105 56.048 0.209 0.000 1.422 23 H CB 0.565 30.378 29.762 0.085 0.000 1.443 23 H HN 0.634 nan 8.280 nan 0.000 0.591 24 F N 1.379 120.988 119.950 -0.568 0.000 2.678 24 F HA 0.546 5.086 4.527 0.022 0.000 0.308 24 F C -2.019 173.559 175.800 -0.370 0.000 1.118 24 F CA -1.150 56.665 58.000 -0.308 0.000 0.959 24 F CB 1.388 40.389 39.000 0.001 0.000 1.305 24 F HN 0.275 nan 8.300 nan 0.000 0.443 25 K N 2.282 122.678 120.400 -0.007 0.000 2.427 25 K HA 0.730 5.064 4.320 0.024 0.000 0.252 25 K C -1.874 174.885 176.600 0.264 0.000 0.931 25 K CA -0.670 55.634 56.287 0.029 0.000 0.793 25 K CB 2.379 34.898 32.500 0.032 0.000 1.211 25 K HN 0.894 nan 8.250 nan 0.000 0.426 26 C N 1.134 120.616 119.300 0.304 0.000 2.634 26 C HA 0.644 5.118 4.460 0.024 0.000 0.313 26 C C 0.201 175.367 174.990 0.294 0.000 1.198 26 C CA -0.756 58.479 59.018 0.362 0.000 1.605 26 C CB 1.536 29.615 27.740 0.565 0.000 2.196 26 C HN 0.904 nan 8.230 nan 0.000 0.486 27 T N -0.356 114.344 114.554 0.244 0.000 2.908 27 T HA 0.883 5.247 4.350 0.024 0.000 0.290 27 T C -0.527 174.258 174.700 0.143 0.000 1.034 27 T CA -0.329 61.857 62.100 0.144 0.000 1.010 27 T CB 1.732 70.654 68.868 0.090 0.000 1.068 27 T HN 1.129 nan 8.240 nan 0.000 0.481 28 S N 0.937 116.679 115.700 0.070 0.000 2.588 28 S HA 0.751 5.236 4.470 0.024 0.000 0.275 28 S C -1.638 172.962 174.600 0.000 0.000 1.130 28 S CA -0.908 57.333 58.200 0.069 0.000 0.855 28 S CB 2.174 65.465 63.200 0.152 0.000 1.116 28 S HN 0.845 nan 8.310 nan 0.000 0.472 29 E N 0.147 120.352 120.200 0.009 0.000 2.317 29 E HA 0.749 5.114 4.350 0.024 0.000 0.270 29 E C -0.232 176.370 176.600 0.003 0.000 0.885 29 E CA -0.985 55.418 56.400 0.004 0.000 0.760 29 E CB 2.055 31.772 29.700 0.029 0.000 1.227 29 E HN 1.061 nan 8.360 nan 0.000 0.434 30 G N 0.844 109.642 108.800 -0.003 0.000 2.495 30 G HA2 0.502 4.476 3.960 0.024 0.000 0.294 30 G HA3 0.502 4.476 3.960 0.024 0.000 0.294 30 G C -1.500 173.354 174.900 -0.076 0.000 1.397 30 G CA -0.681 44.393 45.100 -0.043 0.000 0.790 30 G HN 0.449 nan 8.290 nan 0.000 0.486 31 E N -0.910 119.199 120.200 -0.151 0.000 2.433 31 E HA 0.768 5.133 4.350 0.024 0.000 0.278 31 E C -0.371 176.102 176.600 -0.211 0.000 0.976 31 E CA -0.548 55.725 56.400 -0.211 0.000 0.793 31 E CB 1.746 31.245 29.700 -0.335 0.000 1.311 31 E HN 1.654 nan 8.360 nan 0.000 0.460 32 G N 0.312 109.081 108.800 -0.052 0.000 2.619 32 G HA2 0.510 4.484 3.960 0.024 0.000 0.305 32 G HA3 0.510 4.484 3.960 0.024 0.000 0.305 32 G C -1.567 173.553 174.900 0.366 0.000 1.330 32 G CA -0.937 44.193 45.100 0.050 0.000 0.789 32 G HN 0.283 nan 8.290 nan 0.000 0.487 33 K N 1.349 121.969 120.400 0.368 0.000 2.530 33 K HA 0.318 4.652 4.320 0.024 0.000 0.230 33 K C -2.023 174.724 176.600 0.246 0.000 1.002 33 K CA -1.661 54.782 56.287 0.260 0.000 1.014 33 K CB 2.894 35.498 32.500 0.173 0.000 1.286 33 K HN 0.050 nan 8.250 nan 0.000 0.480 34 P HA -0.211 nan 4.420 nan 0.000 0.216 34 P C 0.506 177.690 177.300 -0.193 0.000 1.157 34 P CA 1.500 64.416 63.100 -0.307 0.000 0.880 34 P CB 0.074 31.368 31.700 -0.676 0.000 0.791 35 Y N -0.705 119.607 120.300 0.021 0.000 2.516 35 Y HA -0.013 4.552 4.550 0.025 0.000 0.291 35 Y C 2.089 178.021 175.900 0.054 0.000 1.131 35 Y CA 0.765 58.888 58.100 0.038 0.000 1.281 35 Y CB -0.611 37.862 38.460 0.022 0.000 1.013 35 Y HN 0.102 nan 8.280 nan 0.000 0.554 36 E N -1.012 119.301 120.200 0.187 0.000 2.415 36 E HA 0.153 4.517 4.350 0.024 0.000 0.197 36 E C 1.435 178.100 176.600 0.108 0.000 1.007 36 E CA 0.470 56.950 56.400 0.135 0.000 0.890 36 E CB 0.288 30.063 29.700 0.126 0.000 0.891 36 E HN 0.410 nan 8.360 nan 0.000 0.496 37 G N 2.698 111.569 108.800 0.118 0.000 2.182 37 G HA2 -0.269 3.705 3.960 0.024 0.000 0.248 37 G HA3 -0.269 3.705 3.960 0.024 0.000 0.248 37 G C 0.274 175.223 174.900 0.081 0.000 1.042 37 G CA 0.642 45.804 45.100 0.105 0.000 0.775 37 G HN 0.327 nan 8.290 nan 0.000 0.501 38 T N -2.494 112.123 114.554 0.105 0.000 2.885 38 T HA 0.806 5.170 4.350 0.024 0.000 0.285 38 T C -0.539 174.112 174.700 -0.082 0.000 1.019 38 T CA 0.183 62.282 62.100 -0.002 0.000 1.010 38 T CB 2.427 71.355 68.868 0.100 0.000 1.022 38 T HN 1.414 nan 8.240 nan 0.000 0.466 39 Q N 0.104 119.699 119.800 -0.342 0.000 2.594 39 Q HA 0.595 4.949 4.340 0.024 0.000 0.278 39 Q C -1.815 173.966 176.000 -0.365 0.000 0.961 39 Q CA -1.069 54.477 55.803 -0.428 0.000 0.844 39 Q CB 1.470 29.775 28.738 -0.723 0.000 1.475 39 Q HN 0.593 nan 8.270 nan 0.000 0.389 40 T N 1.949 116.374 114.554 -0.214 0.000 2.881 40 T HA 0.615 4.980 4.350 0.024 0.000 0.290 40 T C -1.234 173.397 174.700 -0.115 0.000 1.000 40 T CA -0.556 61.491 62.100 -0.087 0.000 0.978 40 T CB 1.316 70.202 68.868 0.029 0.000 0.997 40 T HN 0.621 nan 8.240 nan 0.000 0.443 41 M N 2.992 122.533 119.600 -0.098 0.000 2.294 41 M HA 0.498 4.992 4.480 0.024 0.000 0.335 41 M C -0.801 175.416 176.300 -0.139 0.000 1.079 41 M CA -0.415 54.832 55.300 -0.088 0.000 0.982 41 M CB 1.086 33.652 32.600 -0.056 0.000 1.651 41 M HN 0.389 nan 8.290 nan 0.000 0.437 42 R N 5.008 125.438 120.500 -0.116 0.000 2.295 42 R HA 0.698 5.053 4.340 0.024 0.000 0.324 42 R C -1.314 174.875 176.300 -0.184 0.000 0.968 42 R CA -0.420 55.568 56.100 -0.187 0.000 0.837 42 R CB 0.971 31.260 30.300 -0.017 0.000 1.133 42 R HN 0.657 nan 8.270 nan 0.000 0.450 43 I N 2.528 122.870 120.570 -0.380 0.000 2.509 43 I HA 0.346 4.531 4.170 0.024 0.000 0.293 43 I C -0.341 175.689 176.117 -0.145 0.000 1.020 43 I CA -0.645 60.515 61.300 -0.234 0.000 1.088 43 I CB 2.001 39.759 38.000 -0.403 0.000 1.267 43 I HN 0.291 nan 8.210 nan 0.000 0.430 44 K N 4.833 125.280 120.400 0.080 0.000 2.270 44 K HA 0.635 4.970 4.320 0.024 0.000 0.255 44 K C -1.220 175.496 176.600 0.194 0.000 0.936 44 K CA -0.876 55.506 56.287 0.158 0.000 0.809 44 K CB 2.660 35.273 32.500 0.189 0.000 1.131 44 K HN 0.242 nan 8.250 nan 0.000 0.427 45 V N 3.590 123.613 119.914 0.181 0.000 2.432 45 V HA 0.028 4.162 4.120 0.024 0.000 0.271 45 V C 1.065 177.257 176.094 0.162 0.000 1.046 45 V CA -0.293 62.133 62.300 0.210 0.000 0.945 45 V CB 0.947 32.877 31.823 0.177 0.000 0.992 45 V HN 0.758 nan 8.190 nan 0.000 0.471 46 V N 1.160 121.177 119.914 0.171 0.000 3.621 46 V HA 0.443 4.577 4.120 0.024 0.000 0.263 46 V C 0.513 176.683 176.094 0.127 0.000 1.272 46 V CA 0.411 62.793 62.300 0.136 0.000 1.080 46 V CB -0.172 31.732 31.823 0.135 0.000 0.816 46 V HN 0.805 nan 8.190 nan 0.000 0.451 47 E N -0.404 119.881 120.200 0.142 0.000 2.383 47 E HA 0.575 4.939 4.350 0.024 0.000 0.275 47 E C 0.604 177.299 176.600 0.158 0.000 0.918 47 E CA -0.321 56.164 56.400 0.143 0.000 0.764 47 E CB 1.918 31.712 29.700 0.158 0.000 1.252 47 E HN 0.288 nan 8.360 nan 0.000 0.449 48 G N 1.342 110.241 108.800 0.165 0.000 2.189 48 G HA2 -0.267 3.708 3.960 0.024 0.000 0.267 48 G HA3 -0.267 3.708 3.960 0.024 0.000 0.267 48 G C 0.459 175.425 174.900 0.111 0.000 0.975 48 G CA 0.158 45.365 45.100 0.179 0.000 0.644 48 G HN 0.709 nan 8.290 nan 0.000 0.537 49 G N -0.051 108.798 108.800 0.082 0.000 2.451 49 G HA2 0.644 4.619 3.960 0.024 0.000 0.303 49 G HA3 0.644 4.619 3.960 0.024 0.000 0.303 49 G C -1.844 173.062 174.900 0.010 0.000 1.166 49 G CA -0.827 44.285 45.100 0.020 0.000 0.884 49 G HN 0.215 nan 8.290 nan 0.000 0.514 50 P HA 0.143 nan 4.420 nan 0.000 0.263 50 P C 0.087 177.309 177.300 -0.130 0.000 1.195 50 P CA -0.108 62.950 63.100 -0.070 0.000 0.762 50 P CB 0.515 32.175 31.700 -0.067 0.000 0.799 51 L N 6.150 127.236 121.223 -0.229 0.000 2.485 51 L HA 0.076 4.430 4.340 0.024 0.000 0.275 51 L C -1.184 175.419 176.870 -0.445 0.000 1.207 51 L CA -1.218 53.350 54.840 -0.452 0.000 0.855 51 L CB 0.102 41.618 42.059 -0.905 0.000 1.114 51 L HN 0.361 nan 8.230 nan 0.000 0.485 52 P HA 0.070 nan 4.420 nan 0.000 0.257 52 P C -0.698 176.496 177.300 -0.177 0.000 1.325 52 P CA 0.342 63.272 63.100 -0.283 0.000 0.850 52 P CB -0.128 31.323 31.700 -0.415 0.000 1.324 53 F N -2.488 117.338 119.950 -0.207 0.000 2.675 53 F HA 0.831 5.374 4.527 0.026 0.000 0.324 53 F C -0.624 175.075 175.800 -0.168 0.000 1.106 53 F CA -2.476 55.399 58.000 -0.209 0.000 0.970 53 F CB 0.415 39.243 39.000 -0.287 0.000 1.385 53 F HN -0.264 nan 8.300 nan 0.000 0.489 54 A N 1.369 124.233 122.820 0.073 0.000 2.491 54 A HA 0.229 4.564 4.320 0.024 0.000 0.261 54 A C 0.517 178.156 177.584 0.092 0.000 1.101 54 A CA -0.298 51.751 52.037 0.020 0.000 0.772 54 A CB -0.714 18.286 19.000 -0.000 0.000 1.043 54 A HN 0.947 nan 8.150 nan 0.000 0.501 55 F N 2.014 121.895 119.950 -0.115 0.000 2.202 55 F HA -0.214 4.328 4.527 0.026 0.000 0.301 55 F C 1.598 177.472 175.800 0.123 0.000 1.082 55 F CA 2.234 60.205 58.000 -0.048 0.000 1.313 55 F CB 0.135 39.075 39.000 -0.102 0.000 1.024 55 F HN 0.715 nan 8.300 nan 0.000 0.495 56 D N 0.839 121.416 120.400 0.295 0.000 2.239 56 D HA -0.243 4.411 4.640 0.024 0.000 0.202 56 D C 2.193 178.821 176.300 0.546 0.000 0.993 56 D CA 1.899 56.112 54.000 0.356 0.000 0.874 56 D CB -0.477 40.332 40.800 0.015 0.000 0.922 56 D HN 0.604 nan 8.370 nan 0.000 0.464 57 I N -2.445 118.326 120.570 0.334 0.000 3.111 57 I HA -0.040 4.145 4.170 0.024 0.000 0.272 57 I C 1.647 177.890 176.117 0.210 0.000 1.268 57 I CA 0.581 62.098 61.300 0.362 0.000 1.467 57 I CB -0.179 37.871 38.000 0.084 0.000 1.087 57 I HN -0.128 nan 8.210 nan 0.000 0.467 58 L N 0.938 122.204 121.223 0.072 0.000 2.567 58 L HA 0.323 4.677 4.340 0.024 0.000 0.225 58 L C 2.834 179.808 176.870 0.172 0.000 1.119 58 L CA 0.441 55.273 54.840 -0.015 0.000 0.871 58 L CB -0.439 41.453 42.059 -0.277 0.000 1.036 58 L HN 0.256 nan 8.230 nan 0.000 0.459 59 A N 1.231 124.220 122.820 0.282 0.000 1.859 59 A HA -0.272 4.063 4.320 0.024 0.000 0.217 59 A C 2.422 180.157 177.584 0.252 0.000 1.198 59 A CA 2.686 54.948 52.037 0.376 0.000 0.629 59 A CB -1.124 18.120 19.000 0.406 0.000 0.830 59 A HN 0.478 nan 8.150 nan 0.000 0.446 60 T N -3.118 111.458 114.554 0.037 0.000 3.098 60 T HA 0.008 4.373 4.350 0.024 0.000 0.266 60 T C 1.581 176.258 174.700 -0.038 0.000 1.145 60 T CA 1.510 63.552 62.100 -0.096 0.000 1.092 60 T CB -0.273 68.432 68.868 -0.272 0.000 0.908 60 T HN 0.248 nan 8.240 nan 0.000 0.526 61 S N 0.262 116.008 115.700 0.077 0.000 2.501 61 S HA 0.338 4.822 4.470 0.024 0.000 0.220 61 S C 0.208 174.831 174.600 0.039 0.000 0.997 61 S CA -0.216 58.076 58.200 0.152 0.000 0.919 61 S CB -0.225 62.990 63.200 0.025 0.000 0.778 61 S HN 0.523 nan 8.310 nan 0.000 0.523 67 K N 0.523 120.974 120.400 0.084 0.000 2.280 67 K HA -0.019 4.316 4.320 0.024 0.000 0.202 67 K C 1.717 178.252 176.600 -0.108 0.000 1.047 67 K CA 1.428 57.524 56.287 -0.319 0.000 0.942 67 K CB -0.816 30.970 32.500 -1.190 0.000 0.739 67 K HN 0.547 nan 8.250 nan 0.000 0.457 68 T N 0.779 115.501 114.554 0.279 0.000 2.881 68 T HA -0.088 4.276 4.350 0.024 0.000 0.270 68 T C 0.719 175.349 174.700 -0.117 0.000 1.068 68 T CA 0.853 63.052 62.100 0.165 0.000 1.131 68 T CB -0.218 68.738 68.868 0.147 0.000 0.871 68 T HN 0.088 nan 8.240 nan 0.000 0.479 69 F N 1.375 121.351 119.950 0.043 0.000 2.894 69 F HA 0.455 4.996 4.527 0.023 0.000 0.310 69 F C 0.127 175.909 175.800 -0.029 0.000 1.204 69 F CA -0.799 57.196 58.000 -0.009 0.000 1.290 69 F CB -0.542 38.458 39.000 -0.002 0.000 1.317 69 F HN 0.033 nan 8.300 nan 0.000 0.545 70 I N 0.761 121.388 120.570 0.095 0.000 2.406 70 I HA 0.185 4.369 4.170 0.024 0.000 0.290 70 I C 0.094 176.251 176.117 0.065 0.000 0.999 70 I CA -1.023 60.308 61.300 0.051 0.000 1.124 70 I CB 1.309 39.316 38.000 0.013 0.000 1.289 70 I HN 0.010 nan 8.210 nan 0.000 0.441 71 N N 5.332 124.041 118.700 0.015 0.000 2.406 71 N HA -0.017 4.738 4.740 0.024 0.000 0.269 71 N C -0.449 175.042 175.510 -0.031 0.000 1.210 71 N CA 0.126 53.199 53.050 0.038 0.000 0.966 71 N CB -0.044 38.469 38.487 0.045 0.000 1.293 71 N HN 0.384 nan 8.380 nan 0.000 0.491 72 H N 2.364 121.441 119.070 0.012 0.000 3.109 72 H HA 0.102 4.671 4.556 0.022 0.000 0.266 72 H C 1.254 176.563 175.328 -0.032 0.000 1.334 72 H CA 0.008 56.035 56.048 -0.034 0.000 1.456 72 H CB 0.285 30.005 29.762 -0.069 0.000 1.587 72 H HN 0.492 nan 8.280 nan 0.000 0.500 73 T N 1.798 116.344 114.554 -0.013 0.000 2.334 73 T HA -0.238 4.127 4.350 0.024 0.000 0.224 73 T C 0.688 175.390 174.700 0.004 0.000 1.464 73 T CA 1.004 63.103 62.100 -0.002 0.000 1.331 73 T CB -0.114 68.741 68.868 -0.022 0.000 0.874 73 T HN 0.567 nan 8.240 nan 0.000 0.385 74 Q N 1.694 121.480 119.800 -0.022 0.000 3.026 74 Q HA 0.502 4.856 4.340 0.024 0.000 0.258 74 Q C 0.973 176.974 176.000 0.003 0.000 1.388 74 Q CA 0.240 56.051 55.803 0.014 0.000 1.000 74 Q CB -0.526 28.247 28.738 0.058 0.000 1.634 74 Q HN 0.707 nan 8.270 nan 0.000 0.571 75 G N 1.965 110.771 108.800 0.010 0.000 2.473 75 G HA2 -0.311 3.664 3.960 0.024 0.000 0.307 75 G HA3 -0.311 3.664 3.960 0.024 0.000 0.307 75 G C 0.087 174.972 174.900 -0.025 0.000 0.937 75 G CA 0.003 45.110 45.100 0.010 0.000 0.947 75 G HN 0.628 nan 8.290 nan 0.000 0.513 76 I N 0.940 121.431 120.570 -0.132 0.000 2.662 76 I HA 0.092 4.276 4.170 0.024 0.000 0.285 76 I C -1.555 174.446 176.117 -0.192 0.000 1.161 76 I CA -1.548 59.573 61.300 -0.299 0.000 1.415 76 I CB 0.575 38.221 38.000 -0.590 0.000 1.385 76 I HN -0.045 nan 8.210 nan 0.000 0.552 77 P HA -0.029 nan 4.420 nan 0.000 0.266 77 P C -0.610 176.523 177.300 -0.279 0.000 1.215 77 P CA -0.055 62.956 63.100 -0.149 0.000 0.763 77 P CB 0.315 31.970 31.700 -0.076 0.000 0.806 78 D N 3.176 123.378 120.400 -0.330 0.000 2.393 78 D HA 0.019 4.674 4.640 0.024 0.000 0.232 78 D C 0.679 176.767 176.300 -0.352 0.000 1.192 78 D CA -0.344 53.311 54.000 -0.575 0.000 0.882 78 D CB 0.023 40.535 40.800 -0.481 0.000 1.038 78 D HN 0.237 nan 8.370 nan 0.000 0.499 79 F N 3.723 123.323 119.950 -0.584 0.000 2.216 79 F HA -0.158 4.388 4.527 0.032 0.000 0.300 79 F C 1.039 176.413 175.800 -0.710 0.000 1.085 79 F CA 1.424 59.027 58.000 -0.663 0.000 1.326 79 F CB 0.002 38.461 39.000 -0.902 0.000 1.027 79 F HN 0.314 nan 8.300 nan 0.000 0.497 80 F N 0.259 120.048 119.950 -0.269 0.000 2.262 80 F HA 0.043 4.582 4.527 0.020 0.000 0.292 80 F C 2.255 178.012 175.800 -0.072 0.000 1.081 80 F CA 0.858 58.617 58.000 -0.400 0.000 1.355 80 F CB -0.578 38.181 39.000 -0.402 0.000 1.069 80 F HN -0.286 nan 8.300 nan 0.000 0.506 81 K N 0.282 120.764 120.400 0.136 0.000 2.062 81 K HA -0.142 4.193 4.320 0.024 0.000 0.205 81 K C 1.959 178.665 176.600 0.178 0.000 1.051 81 K CA 1.123 57.553 56.287 0.239 0.000 0.941 81 K CB -0.367 32.148 32.500 0.025 0.000 0.719 81 K HN 0.303 nan 8.250 nan 0.000 0.440 82 Q N 0.454 120.231 119.800 -0.039 0.000 2.248 82 Q HA -0.118 4.236 4.340 0.024 0.000 0.208 82 Q C 1.770 177.686 176.000 -0.140 0.000 0.984 82 Q CA 1.199 56.947 55.803 -0.091 0.000 0.875 82 Q CB -0.023 28.610 28.738 -0.175 0.000 0.910 82 Q HN 0.169 nan 8.270 nan 0.000 0.433 83 S N -0.170 115.366 115.700 -0.272 0.000 2.561 83 S HA 0.024 4.509 4.470 0.024 0.000 0.225 83 S C 0.085 174.483 174.600 -0.337 0.000 0.977 83 S CA 0.197 58.165 58.200 -0.387 0.000 0.926 83 S CB 0.019 62.907 63.200 -0.519 0.000 0.769 83 S HN 0.162 nan 8.310 nan 0.000 0.533 84 F N 1.788 121.746 119.950 0.013 0.000 2.375 84 F HA 0.310 4.853 4.527 0.027 0.000 0.333 84 F C -1.325 174.478 175.800 0.006 0.000 1.104 84 F CA -2.210 55.808 58.000 0.029 0.000 1.149 84 F CB 0.547 39.574 39.000 0.044 0.000 1.190 84 F HN -0.079 nan 8.300 nan 0.000 0.533 85 P HA 0.012 nan 4.420 nan 0.000 0.235 85 P C 0.730 178.135 177.300 0.176 0.000 1.177 85 P CA 0.764 64.017 63.100 0.256 0.000 0.785 85 P CB 0.259 32.045 31.700 0.142 0.000 0.885 86 E N 0.467 120.690 120.200 0.038 0.000 2.070 86 E HA 0.115 4.479 4.350 0.024 0.000 0.197 86 E C 1.418 177.979 176.600 -0.065 0.000 1.004 86 E CA 1.667 58.059 56.400 -0.014 0.000 0.805 86 E CB -0.866 28.808 29.700 -0.044 0.000 0.744 86 E HN 0.334 nan 8.360 nan 0.000 0.451 87 G N -0.840 107.807 108.800 -0.255 0.000 2.466 87 G HA2 0.087 4.061 3.960 0.024 0.000 0.316 87 G HA3 0.087 4.061 3.960 0.024 0.000 0.316 87 G C -0.825 173.947 174.900 -0.215 0.000 1.270 87 G CA -0.592 44.245 45.100 -0.439 0.000 0.982 87 G HN 0.392 nan 8.290 nan 0.000 0.506 88 F N -1.958 117.896 119.950 -0.160 0.000 2.685 88 F HA 0.914 5.455 4.527 0.023 0.000 0.315 88 F C 0.070 175.938 175.800 0.114 0.000 1.126 88 F CA -0.347 57.651 58.000 -0.004 0.000 0.950 88 F CB 1.467 40.512 39.000 0.076 0.000 1.360 88 F HN 1.213 nan 8.300 nan 0.000 0.469 89 T N -1.214 113.568 114.554 0.379 0.000 2.930 89 T HA 0.735 5.100 4.350 0.024 0.000 0.290 89 T C -1.402 173.596 174.700 0.497 0.000 1.052 89 T CA -0.616 61.618 62.100 0.223 0.000 1.017 89 T CB 2.151 71.064 68.868 0.074 0.000 1.137 89 T HN 1.198 nan 8.240 nan 0.000 0.511 90 W N 0.062 121.512 121.300 0.250 0.000 3.033 90 W HA 0.775 5.444 4.660 0.015 0.000 0.336 90 W C -1.559 174.954 176.519 -0.010 0.000 1.173 90 W CA -0.996 56.425 57.345 0.127 0.000 1.185 90 W CB 1.004 30.574 29.460 0.183 0.000 1.425 90 W HN 0.746 nan 8.180 nan 0.000 0.536 91 E N 2.057 122.413 120.200 0.260 0.000 2.248 91 E HA 0.541 4.906 4.350 0.024 0.000 0.267 91 E C -1.109 175.617 176.600 0.210 0.000 0.877 91 E CA -0.978 55.514 56.400 0.153 0.000 0.759 91 E CB 3.437 33.159 29.700 0.037 0.000 1.182 91 E HN 0.386 nan 8.360 nan 0.000 0.418 92 R N 1.935 122.581 120.500 0.243 0.000 2.725 92 R HA 0.632 4.986 4.340 0.024 0.000 0.277 92 R C -1.934 174.415 176.300 0.081 0.000 0.987 92 R CA -0.753 55.426 56.100 0.131 0.000 0.901 92 R CB 2.062 32.458 30.300 0.159 0.000 1.207 92 R HN 0.372 nan 8.270 nan 0.000 0.463 93 V N 3.094 123.022 119.914 0.023 0.000 2.487 93 V HA 0.556 4.691 4.120 0.024 0.000 0.298 93 V C -1.219 174.874 176.094 -0.002 0.000 1.028 93 V CA -0.167 62.149 62.300 0.026 0.000 0.860 93 V CB 2.218 34.050 31.823 0.015 0.000 0.991 93 V HN 0.888 nan 8.190 nan 0.000 0.427 94 T N 4.763 119.331 114.554 0.023 0.000 2.786 94 T HA 0.503 4.867 4.350 0.024 0.000 0.283 94 T C -0.402 174.285 174.700 -0.022 0.000 0.992 94 T CA -0.304 61.776 62.100 -0.034 0.000 0.954 94 T CB 1.265 70.129 68.868 -0.007 0.000 0.934 94 T HN 0.746 nan 8.240 nan 0.000 0.440 95 T N 3.560 118.044 114.554 -0.117 0.000 2.786 95 T HA 0.448 4.812 4.350 0.024 0.000 0.283 95 T C -0.845 173.765 174.700 -0.149 0.000 0.992 95 T CA -0.517 61.540 62.100 -0.072 0.000 0.954 95 T CB 0.385 69.223 68.868 -0.050 0.000 0.934 95 T HN 0.390 nan 8.240 nan 0.000 0.440 96 Y N 1.548 121.827 120.300 -0.035 0.000 2.308 96 Y HA 0.222 4.788 4.550 0.027 0.000 0.329 96 Y C 1.752 177.643 175.900 -0.014 0.000 1.111 96 Y CA -0.639 57.469 58.100 0.015 0.000 1.179 96 Y CB 0.916 39.390 38.460 0.024 0.000 1.201 96 Y HN 0.711 nan 8.280 nan 0.000 0.483 97 E N 0.949 121.230 120.200 0.135 0.000 2.401 97 E HA -0.180 4.185 4.350 0.024 0.000 0.199 97 E C 0.469 177.110 176.600 0.069 0.000 1.023 97 E CA 1.146 57.591 56.400 0.076 0.000 0.859 97 E CB 0.111 29.850 29.700 0.065 0.000 0.780 97 E HN 0.687 nan 8.360 nan 0.000 0.523 98 D N -1.567 118.889 120.400 0.094 0.000 2.402 98 D HA 0.081 4.736 4.640 0.024 0.000 0.216 98 D C 1.152 177.456 176.300 0.006 0.000 1.128 98 D CA 0.572 54.603 54.000 0.053 0.000 0.833 98 D CB 0.806 41.645 40.800 0.066 0.000 0.971 98 D HN 0.154 nan 8.370 nan 0.000 0.503 99 G N -0.464 108.319 108.800 -0.027 0.000 3.465 99 G HA2 -0.050 3.924 3.960 0.024 0.000 0.196 99 G HA3 -0.050 3.924 3.960 0.024 0.000 0.196 99 G C 0.719 175.470 174.900 -0.249 0.000 1.170 99 G CA -0.183 44.855 45.100 -0.103 0.000 0.887 99 G HN 0.610 nan 8.290 nan 0.000 0.444 100 G N 0.558 109.044 108.800 -0.523 0.000 2.340 100 G HA2 0.516 4.491 3.960 0.024 0.000 0.245 100 G HA3 0.516 4.491 3.960 0.024 0.000 0.245 100 G C -0.204 174.290 174.900 -0.677 0.000 1.294 100 G CA 0.646 44.931 45.100 -1.358 0.000 0.896 100 G HN 1.024 nan 8.290 nan 0.000 0.522 101 V N 3.570 123.202 119.914 -0.469 0.000 2.459 101 V HA 0.449 4.584 4.120 0.024 0.000 0.295 101 V C -0.014 176.179 176.094 0.164 0.000 1.029 101 V CA -0.695 61.572 62.300 -0.056 0.000 0.874 101 V CB 1.592 33.397 31.823 -0.030 0.000 0.985 101 V HN 0.663 nan 8.190 nan 0.000 0.438 102 L N 5.661 127.058 121.223 0.290 0.000 2.345 102 L HA 0.643 4.997 4.340 0.024 0.000 0.274 102 L C 0.381 177.361 176.870 0.183 0.000 0.999 102 L CA 0.054 55.079 54.840 0.309 0.000 0.849 102 L CB 1.742 44.055 42.059 0.423 0.000 1.220 102 L HN 0.870 nan 8.230 nan 0.000 0.422 103 T N 2.003 116.637 114.554 0.133 0.000 2.922 103 T HA 0.904 5.269 4.350 0.024 0.000 0.285 103 T C -0.219 174.539 174.700 0.095 0.000 1.005 103 T CA -0.203 61.956 62.100 0.098 0.000 1.061 103 T CB 1.838 70.743 68.868 0.061 0.000 1.007 103 T HN 0.836 nan 8.240 nan 0.000 0.502 104 A N 1.958 124.836 122.820 0.098 0.000 2.540 104 A HA 0.766 5.100 4.320 0.024 0.000 0.297 104 A C -0.073 177.476 177.584 -0.059 0.000 1.056 104 A CA -0.720 51.350 52.037 0.056 0.000 0.700 104 A CB 1.442 20.552 19.000 0.185 0.000 1.280 104 A HN 1.455 nan 8.150 nan 0.000 0.398 105 T N -0.476 113.937 114.554 -0.235 0.000 2.900 105 T HA 0.804 5.169 4.350 0.024 0.000 0.295 105 T C -0.981 173.366 174.700 -0.588 0.000 1.044 105 T CA -0.617 61.263 62.100 -0.368 0.000 0.995 105 T CB 2.067 70.821 68.868 -0.190 0.000 1.072 105 T HN 0.839 nan 8.240 nan 0.000 0.473 106 Q N 1.613 120.956 119.800 -0.761 0.000 2.295 106 Q HA 0.253 4.607 4.340 0.024 0.000 0.268 106 Q C -2.167 173.533 176.000 -0.499 0.000 1.010 106 Q CA -0.403 54.895 55.803 -0.841 0.000 0.856 106 Q CB 2.575 30.223 28.738 -1.817 0.000 1.349 106 Q HN 0.978 nan 8.270 nan 0.000 0.412 107 D N 2.380 122.614 120.400 -0.276 0.000 2.256 107 D HA 0.396 5.051 4.640 0.024 0.000 0.240 107 D C -1.089 175.155 176.300 -0.092 0.000 1.062 107 D CA -0.060 53.846 54.000 -0.155 0.000 0.832 107 D CB 1.398 42.148 40.800 -0.084 0.000 1.135 107 D HN 0.350 nan 8.370 nan 0.000 0.484 108 T N 2.202 116.644 114.554 -0.185 0.000 2.771 108 T HA 0.464 4.829 4.350 0.024 0.000 0.281 108 T C -0.271 174.386 174.700 -0.071 0.000 0.982 108 T CA -0.526 61.504 62.100 -0.118 0.000 0.978 108 T CB 1.216 69.720 68.868 -0.607 0.000 0.930 108 T HN 0.459 nan 8.240 nan 0.000 0.447 109 S N 2.782 118.550 115.700 0.114 0.000 2.618 109 S HA 0.821 5.306 4.470 0.024 0.000 0.277 109 S C -1.501 173.225 174.600 0.210 0.000 1.138 109 S CA -1.005 57.287 58.200 0.154 0.000 0.844 109 S CB 1.576 64.824 63.200 0.080 0.000 1.127 109 S HN 0.468 nan 8.310 nan 0.000 0.474 110 L N 1.602 122.955 121.223 0.216 0.000 2.333 110 L HA 0.676 5.030 4.340 0.024 0.000 0.280 110 L C -0.801 176.110 176.870 0.068 0.000 1.004 110 L CA -0.022 54.887 54.840 0.114 0.000 0.820 110 L CB 1.628 43.756 42.059 0.115 0.000 1.247 110 L HN 0.919 nan 8.230 nan 0.000 0.416 111 Q N 4.356 124.174 119.800 0.029 0.000 2.271 111 Q HA 0.256 4.611 4.340 0.024 0.000 0.268 111 Q C -1.367 174.637 176.000 0.006 0.000 1.021 111 Q CA -0.391 55.427 55.803 0.024 0.000 0.802 111 Q CB 1.819 30.576 28.738 0.032 0.000 1.282 111 Q HN 0.817 nan 8.270 nan 0.000 0.431 112 D N 3.515 123.918 120.400 0.005 0.000 2.740 112 D HA -0.214 4.441 4.640 0.024 0.000 0.231 112 D C 0.765 177.055 176.300 -0.017 0.000 1.194 112 D CA 1.656 55.653 54.000 -0.006 0.000 0.673 112 D CB -1.304 39.491 40.800 -0.008 0.000 0.995 112 D HN 1.109 nan 8.370 nan 0.000 0.411 113 G N -0.809 107.982 108.800 -0.015 0.000 2.180 113 G HA2 -0.359 3.615 3.960 0.024 0.000 0.263 113 G HA3 -0.359 3.615 3.960 0.024 0.000 0.263 113 G C 0.441 175.331 174.900 -0.016 0.000 0.989 113 G CA 0.573 45.662 45.100 -0.019 0.000 0.692 113 G HN 0.874 nan 8.290 nan 0.000 0.526 114 C N 0.575 119.861 119.300 -0.023 0.000 2.441 114 C HA 0.730 5.205 4.460 0.024 0.000 0.318 114 C C 0.597 175.564 174.990 -0.038 0.000 1.222 114 C CA -1.373 57.636 59.018 -0.014 0.000 1.474 114 C CB 0.445 28.172 27.740 -0.022 0.000 2.125 114 C HN 0.409 nan 8.230 nan 0.000 0.479 115 L N 6.761 127.945 121.223 -0.065 0.000 2.360 115 L HA 0.454 4.809 4.340 0.024 0.000 0.276 115 L C -0.079 176.642 176.870 -0.248 0.000 1.121 115 L CA 0.057 54.818 54.840 -0.131 0.000 0.845 115 L CB 0.515 42.496 42.059 -0.129 0.000 1.143 115 L HN 0.513 nan 8.230 nan 0.000 0.452 116 I N 3.895 124.389 120.570 -0.128 0.000 2.362 116 I HA 0.292 4.477 4.170 0.024 0.000 0.289 116 I C -0.692 175.467 176.117 0.070 0.000 0.994 116 I CA -0.569 60.697 61.300 -0.058 0.000 1.158 116 I CB 1.261 39.311 38.000 0.083 0.000 1.315 116 I HN 0.331 nan 8.210 nan 0.000 0.451 117 Y N 3.941 124.304 120.300 0.104 0.000 2.352 117 Y HA 0.407 4.973 4.550 0.027 0.000 0.339 117 Y C 0.223 176.189 175.900 0.111 0.000 0.992 117 Y CA -1.650 56.497 58.100 0.079 0.000 1.100 117 Y CB 1.359 39.876 38.460 0.095 0.000 1.192 117 Y HN 0.493 nan 8.280 nan 0.000 0.458 118 N N 1.833 120.657 118.700 0.207 0.000 2.442 118 N HA 0.699 5.454 4.740 0.024 0.000 0.274 118 N C -1.869 173.623 175.510 -0.028 0.000 1.002 118 N CA -0.360 52.766 53.050 0.127 0.000 0.910 118 N CB 1.376 39.908 38.487 0.075 0.000 1.244 118 N HN 0.291 nan 8.380 nan 0.000 0.492 119 V N 1.902 121.794 119.914 -0.037 0.000 2.709 119 V HA 0.561 4.696 4.120 0.024 0.000 0.308 119 V C -0.436 175.584 176.094 -0.123 0.000 1.062 119 V CA -0.843 61.363 62.300 -0.156 0.000 0.901 119 V CB 2.003 33.722 31.823 -0.173 0.000 1.003 119 V HN 0.496 nan 8.190 nan 0.000 0.425 120 K N 4.159 124.468 120.400 -0.151 0.000 2.378 120 K HA 0.751 5.086 4.320 0.024 0.000 0.252 120 K C -1.531 175.020 176.600 -0.082 0.000 0.931 120 K CA -0.641 55.578 56.287 -0.113 0.000 0.794 120 K CB 2.330 34.770 32.500 -0.100 0.000 1.181 120 K HN 0.448 nan 8.250 nan 0.000 0.425 121 I N 2.150 122.691 120.570 -0.048 0.000 2.545 121 I HA 0.446 4.630 4.170 0.024 0.000 0.292 121 I C -0.650 175.493 176.117 0.042 0.000 1.040 121 I CA -0.683 60.640 61.300 0.038 0.000 1.068 121 I CB 1.867 39.974 38.000 0.178 0.000 1.251 121 I HN 0.601 nan 8.210 nan 0.000 0.424 122 R N 2.705 123.243 120.500 0.064 0.000 2.500 122 R HA 0.629 4.983 4.340 0.024 0.000 0.299 122 R C -0.597 175.767 176.300 0.105 0.000 1.038 122 R CA -0.368 55.774 56.100 0.070 0.000 0.903 122 R CB 1.799 32.125 30.300 0.044 0.000 1.177 122 R HN 0.908 nan 8.270 nan 0.000 0.455 123 G N 2.911 111.780 108.800 0.115 0.000 2.417 123 G HA2 0.533 4.507 3.960 0.024 0.000 0.320 123 G HA3 0.533 4.507 3.960 0.024 0.000 0.320 123 G C -0.799 174.243 174.900 0.236 0.000 1.204 123 G CA -0.418 44.816 45.100 0.223 0.000 0.923 123 G HN 0.453 nan 8.290 nan 0.000 0.466 124 V N 0.453 120.512 119.914 0.241 0.000 3.102 124 V HA 0.763 4.897 4.120 0.024 0.000 0.312 124 V C 0.569 176.690 176.094 0.047 0.000 1.135 124 V CA -0.957 61.432 62.300 0.147 0.000 1.022 124 V CB 1.771 33.630 31.823 0.060 0.000 1.056 124 V HN 0.845 nan 8.190 nan 0.000 0.436 125 N N -0.504 118.219 118.700 0.039 0.000 2.800 125 N HA -0.212 4.542 4.740 0.024 0.000 0.250 125 N C -0.680 174.763 175.510 -0.112 0.000 1.078 125 N CA 1.018 54.041 53.050 -0.044 0.000 0.804 125 N CB -1.668 36.765 38.487 -0.089 0.000 1.135 125 N HN 0.759 nan 8.380 nan 0.000 0.565 126 F N 1.030 120.969 119.950 -0.019 0.000 2.543 126 F HA 0.246 4.788 4.527 0.025 0.000 0.375 126 F C -1.204 174.590 175.800 -0.011 0.000 1.075 126 F CA -1.306 56.670 58.000 -0.040 0.000 1.225 126 F CB 0.242 39.185 39.000 -0.094 0.000 1.099 126 F HN -0.025 nan 8.300 nan 0.000 0.561 127 P HA -0.060 nan 4.420 nan 0.000 0.262 127 P C 0.518 177.878 177.300 0.100 0.000 1.182 127 P CA 0.334 63.483 63.100 0.082 0.000 0.761 127 P CB 0.720 32.456 31.700 0.059 0.000 0.795 128 S N 2.179 117.929 115.700 0.083 0.000 2.402 128 S HA -0.123 4.361 4.470 0.024 0.000 0.229 128 S C 0.975 175.611 174.600 0.061 0.000 1.021 128 S CA 1.073 59.323 58.200 0.083 0.000 0.974 128 S CB -0.670 62.575 63.200 0.075 0.000 0.800 128 S HN 0.371 nan 8.310 nan 0.000 0.484 129 N N 1.496 120.225 118.700 0.049 0.000 2.380 129 N HA 0.444 5.199 4.740 0.024 0.000 0.255 129 N C 0.021 175.551 175.510 0.033 0.000 1.158 129 N CA 0.077 53.148 53.050 0.036 0.000 0.878 129 N CB 0.950 39.454 38.487 0.028 0.000 1.138 129 N HN 0.532 nan 8.380 nan 0.000 0.509 130 G N -0.109 108.717 108.800 0.043 0.000 2.509 130 G HA2 0.294 4.269 3.960 0.024 0.000 0.328 130 G HA3 0.294 4.269 3.960 0.024 0.000 0.328 130 G C -1.628 173.289 174.900 0.029 0.000 1.194 130 G CA -1.317 43.807 45.100 0.041 0.000 0.967 130 G HN -0.103 nan 8.290 nan 0.000 0.488 131 P HA -0.079 nan 4.420 nan 0.000 0.225 131 P C 1.721 179.009 177.300 -0.019 0.000 1.148 131 P CA 0.459 63.555 63.100 -0.007 0.000 0.779 131 P CB 0.294 31.986 31.700 -0.015 0.000 0.780 132 V N -0.315 119.593 119.914 -0.009 0.000 2.346 132 V HA -0.144 3.991 4.120 0.024 0.000 0.244 132 V C 2.579 178.662 176.094 -0.019 0.000 1.037 132 V CA 1.565 63.834 62.300 -0.052 0.000 1.029 132 V CB -0.879 30.864 31.823 -0.133 0.000 0.663 132 V HN 0.014 nan 8.190 nan 0.000 0.454 133 M N -0.830 118.778 119.600 0.013 0.000 2.288 133 M HA -0.000 4.494 4.480 0.024 0.000 0.266 133 M C 1.878 178.183 176.300 0.008 0.000 1.072 133 M CA 1.194 56.514 55.300 0.033 0.000 1.132 133 M CB -0.990 31.651 32.600 0.067 0.000 1.386 133 M HN 0.275 nan 8.290 nan 0.000 0.432 134 Q N 0.776 120.578 119.800 0.003 0.000 2.403 134 Q HA 0.093 4.447 4.340 0.024 0.000 0.203 134 Q C -0.003 175.981 176.000 -0.027 0.000 0.932 134 Q CA 0.091 55.889 55.803 -0.010 0.000 0.945 134 Q CB -0.010 28.726 28.738 -0.004 0.000 1.045 134 Q HN 0.450 nan 8.270 nan 0.000 0.511 135 K N 0.858 121.238 120.400 -0.034 0.000 3.150 135 K HA -0.143 4.191 4.320 0.024 0.000 0.267 135 K C -0.370 176.200 176.600 -0.050 0.000 1.028 135 K CA 0.368 56.625 56.287 -0.049 0.000 0.753 135 K CB -0.591 31.870 32.500 -0.065 0.000 1.288 135 K HN 0.047 nan 8.250 nan 0.000 0.473 136 K N 1.004 121.375 120.400 -0.048 0.000 3.095 136 K HA 0.071 4.406 4.320 0.024 0.000 0.220 136 K C 0.421 176.977 176.600 -0.074 0.000 1.216 136 K CA 0.108 56.363 56.287 -0.053 0.000 1.167 136 K CB 0.853 33.328 32.500 -0.041 0.000 1.199 136 K HN 0.453 nan 8.250 nan 0.000 0.458 137 T N -2.885 111.615 114.554 -0.089 0.000 2.932 137 T HA 0.603 4.967 4.350 0.024 0.000 0.289 137 T C 0.520 175.142 174.700 -0.130 0.000 1.039 137 T CA -0.786 61.236 62.100 -0.131 0.000 1.024 137 T CB 1.463 70.230 68.868 -0.168 0.000 1.090 137 T HN 0.146 nan 8.240 nan 0.000 0.496 138 L N 1.134 122.260 121.223 -0.163 0.000 3.358 138 L HA 0.537 4.892 4.340 0.024 0.000 0.301 138 L C 1.009 177.803 176.870 -0.127 0.000 1.276 138 L CA -0.211 54.554 54.840 -0.125 0.000 1.028 138 L CB 0.005 42.000 42.059 -0.108 0.000 1.421 138 L HN 1.304 nan 8.230 nan 0.000 0.604 139 G N -0.594 108.081 108.800 -0.208 0.000 2.603 139 G HA2 -0.190 3.784 3.960 0.024 0.000 0.686 139 G HA3 -0.190 3.784 3.960 0.024 0.000 0.686 139 G C -1.433 173.312 174.900 -0.259 0.000 1.286 139 G CA -0.916 44.072 45.100 -0.186 0.000 0.871 139 G HN 0.078 nan 8.290 nan 0.000 0.568 140 W N 0.714 122.066 121.300 0.087 0.000 2.496 140 W HA 0.616 5.292 4.660 0.027 0.000 0.327 140 W C 0.694 177.265 176.519 0.085 0.000 1.086 140 W CA -0.692 56.711 57.345 0.095 0.000 1.222 140 W CB 1.125 30.635 29.460 0.082 0.000 1.304 140 W HN 0.500 nan 8.180 nan 0.000 0.547 141 E N 1.465 121.885 120.200 0.368 0.000 2.374 141 E HA 0.351 4.715 4.350 0.024 0.000 0.260 141 E C 0.215 176.931 176.600 0.194 0.000 1.101 141 E CA -0.310 56.226 56.400 0.228 0.000 0.907 141 E CB 0.803 30.601 29.700 0.163 0.000 1.014 141 E HN 0.523 nan 8.360 nan 0.000 0.427 142 A N 1.938 124.829 122.820 0.119 0.000 2.586 142 A HA 0.154 4.488 4.320 0.024 0.000 0.231 142 A C 0.425 178.038 177.584 0.047 0.000 1.055 142 A CA 0.532 52.613 52.037 0.072 0.000 0.756 142 A CB -0.078 18.951 19.000 0.049 0.000 0.988 142 A HN 0.602 nan 8.150 nan 0.000 0.509 143 S N 0.319 116.026 115.700 0.011 0.000 2.667 143 S HA 0.839 5.324 4.470 0.024 0.000 0.292 143 S C -0.529 174.058 174.600 -0.022 0.000 1.126 143 S CA -0.528 57.664 58.200 -0.014 0.000 0.881 143 S CB 1.876 65.043 63.200 -0.054 0.000 1.132 143 S HN 0.802 nan 8.310 nan 0.000 0.492 144 T N 1.303 115.845 114.554 -0.019 0.000 2.847 144 T HA 0.437 4.801 4.350 0.024 0.000 0.291 144 T C -0.898 173.803 174.700 0.000 0.000 0.998 144 T CA -0.449 61.650 62.100 -0.001 0.000 0.967 144 T CB 1.249 70.126 68.868 0.016 0.000 0.954 144 T HN 0.721 nan 8.240 nan 0.000 0.441 145 E N 3.532 123.718 120.200 -0.022 0.000 2.301 145 E HA 0.424 4.789 4.350 0.024 0.000 0.275 145 E C -0.635 175.954 176.600 -0.019 0.000 1.030 145 E CA -0.515 55.860 56.400 -0.041 0.000 0.852 145 E CB 0.883 30.525 29.700 -0.097 0.000 1.060 145 E HN 0.532 nan 8.360 nan 0.000 0.401 146 M N 5.431 125.022 119.600 -0.015 0.000 2.205 146 M HA 0.317 4.811 4.480 0.024 0.000 0.344 146 M C -1.903 174.310 176.300 -0.144 0.000 1.085 146 M CA -0.743 54.498 55.300 -0.098 0.000 1.001 146 M CB 0.566 33.189 32.600 0.038 0.000 1.626 146 M HN 0.432 nan 8.290 nan 0.000 0.442 147 L N 6.586 127.578 121.223 -0.384 0.000 2.346 147 L HA 0.641 4.995 4.340 0.024 0.000 0.274 147 L C -1.244 175.528 176.870 -0.164 0.000 1.007 147 L CA -0.482 54.153 54.840 -0.341 0.000 0.818 147 L CB 1.822 43.478 42.059 -0.672 0.000 1.284 147 L HN 0.650 nan 8.230 nan 0.000 0.424 148 Y N 1.402 121.583 120.300 -0.199 0.000 2.513 148 Y HA 0.775 5.315 4.550 -0.015 0.000 0.340 148 Y C -3.008 172.836 175.900 -0.093 0.000 1.055 148 Y CA -3.233 54.796 58.100 -0.119 0.000 1.020 148 Y CB 0.956 39.355 38.460 -0.101 0.000 1.301 148 Y HN 0.350 nan 8.280 nan 0.000 0.453 149 P HA 0.420 nan 4.420 nan 0.000 0.271 149 P C -0.924 176.354 177.300 -0.037 0.000 1.216 149 P CA 0.124 63.182 63.100 -0.071 0.000 0.776 149 P CB 1.426 33.128 31.700 0.004 0.000 0.881 150 A N 3.101 125.863 122.820 -0.096 0.000 2.509 150 A HA 0.472 4.807 4.320 0.024 0.000 0.282 150 A C -0.234 177.326 177.584 -0.041 0.000 1.054 150 A CA -0.375 51.630 52.037 -0.054 0.000 0.820 150 A CB 0.027 18.956 19.000 -0.118 0.000 1.333 150 A HN 0.712 nan 8.150 nan 0.000 0.409 151 D N 1.195 121.591 120.400 -0.006 0.000 2.697 151 D HA 0.060 4.714 4.640 0.024 0.000 0.235 151 D C 1.121 177.430 176.300 0.015 0.000 1.167 151 D CA 2.021 56.025 54.000 0.006 0.000 0.656 151 D CB -1.449 39.355 40.800 0.007 0.000 1.025 151 D HN 2.359 nan 8.370 nan 0.000 0.419 152 G N -2.331 106.483 108.800 0.023 0.000 2.225 152 G HA2 0.044 4.018 3.960 0.024 0.000 0.254 152 G HA3 0.044 4.018 3.960 0.024 0.000 0.254 152 G C 0.657 175.622 174.900 0.108 0.000 0.988 152 G CA 0.322 45.456 45.100 0.057 0.000 0.625 152 G HN 1.559 nan 8.290 nan 0.000 0.527 153 G N -1.163 107.649 108.800 0.019 0.000 3.022 153 G HA2 0.738 4.713 3.960 0.024 0.000 0.284 153 G HA3 0.738 4.713 3.960 0.024 0.000 0.284 153 G C -0.881 173.801 174.900 -0.364 0.000 1.375 153 G CA -0.929 44.121 45.100 -0.083 0.000 0.902 153 G HN 0.653 nan 8.290 nan 0.000 0.538 154 L N 0.292 121.161 121.223 -0.592 0.000 2.334 154 L HA 0.539 4.894 4.340 0.024 0.000 0.276 154 L C -0.198 176.493 176.870 -0.299 0.000 1.014 154 L CA -0.690 53.848 54.840 -0.504 0.000 0.815 154 L CB 2.077 43.740 42.059 -0.660 0.000 1.268 154 L HN 0.493 nan 8.230 nan 0.000 0.428 155 E N 0.738 120.623 120.200 -0.525 0.000 2.221 155 E HA 0.658 5.023 4.350 0.024 0.000 0.268 155 E C -0.521 175.792 176.600 -0.478 0.000 0.933 155 E CA -0.697 55.370 56.400 -0.555 0.000 0.809 155 E CB 2.585 31.839 29.700 -0.743 0.000 1.190 155 E HN 0.735 nan 8.360 nan 0.000 0.406 156 G N 1.212 109.893 108.800 -0.198 0.000 2.563 156 G HA2 0.585 4.560 3.960 0.024 0.000 0.302 156 G HA3 0.585 4.560 3.960 0.024 0.000 0.302 156 G C -0.914 173.992 174.900 0.010 0.000 1.301 156 G CA -0.553 44.530 45.100 -0.028 0.000 0.965 156 G HN 0.144 nan 8.290 nan 0.000 0.480 157 R N -0.089 120.441 120.500 0.050 0.000 2.673 157 R HA 0.837 5.191 4.340 0.024 0.000 0.281 157 R C -1.169 175.127 176.300 -0.007 0.000 0.991 157 R CA -0.818 55.302 56.100 0.033 0.000 0.896 157 R CB 1.880 32.229 30.300 0.082 0.000 1.201 157 R HN 0.609 nan 8.270 nan 0.000 0.457 158 S N 0.636 116.314 115.700 -0.038 0.000 2.552 158 S HA 0.418 4.902 4.470 0.024 0.000 0.272 158 S C -1.973 172.588 174.600 -0.065 0.000 1.150 158 S CA -0.712 57.455 58.200 -0.054 0.000 0.849 158 S CB 1.412 64.557 63.200 -0.093 0.000 1.113 158 S HN 0.452 nan 8.310 nan 0.000 0.458 159 D N 2.674 123.043 120.400 -0.052 0.000 2.375 159 D HA 0.504 5.159 4.640 0.024 0.000 0.247 159 D C -0.775 175.503 176.300 -0.037 0.000 1.061 159 D CA -0.271 53.702 54.000 -0.045 0.000 0.834 159 D CB 1.705 42.491 40.800 -0.023 0.000 1.247 159 D HN 0.457 nan 8.370 nan 0.000 0.489 160 M N 1.021 120.610 119.600 -0.018 0.000 2.530 160 M HA 0.552 5.047 4.480 0.024 0.000 0.307 160 M C -1.030 175.429 176.300 0.265 0.000 1.161 160 M CA -0.848 54.487 55.300 0.059 0.000 0.903 160 M CB 2.661 35.165 32.600 -0.159 0.000 1.711 160 M HN 0.374 nan 8.290 nan 0.000 0.451 161 A N 2.998 126.037 122.820 0.365 0.000 2.291 161 A HA 0.691 5.025 4.320 0.024 0.000 0.311 161 A C -1.377 176.460 177.584 0.423 0.000 1.224 161 A CA -0.577 51.659 52.037 0.332 0.000 0.821 161 A CB 0.696 19.749 19.000 0.088 0.000 1.172 161 A HN 0.703 nan 8.150 nan 0.000 0.494 162 L N 2.672 124.013 121.223 0.198 0.000 2.265 162 L HA 0.356 4.711 4.340 0.024 0.000 0.288 162 L C 0.231 177.033 176.870 -0.112 0.000 1.058 162 L CA -0.026 54.632 54.840 -0.304 0.000 0.809 162 L CB 0.579 42.289 42.059 -0.582 0.000 1.179 162 L HN 0.651 nan 8.230 nan 0.000 0.429 163 K N 5.723 126.024 120.400 -0.164 0.000 2.401 163 K HA 0.292 4.626 4.320 0.024 0.000 0.278 163 K C -0.847 175.613 176.600 -0.233 0.000 1.018 163 K CA 0.038 56.181 56.287 -0.240 0.000 0.981 163 K CB 0.475 32.872 32.500 -0.171 0.000 0.933 163 K HN 0.562 nan 8.250 nan 0.000 0.477 164 L N 2.901 123.975 121.223 -0.248 0.000 2.325 164 L HA 0.284 4.638 4.340 0.024 0.000 0.278 164 L C 0.056 176.846 176.870 -0.133 0.000 1.023 164 L CA -1.282 53.463 54.840 -0.158 0.000 0.811 164 L CB 1.693 43.681 42.059 -0.118 0.000 1.249 164 L HN 0.321 nan 8.230 nan 0.000 0.431 165 V N 2.529 122.384 119.914 -0.098 0.000 2.557 165 V HA 0.083 4.218 4.120 0.024 0.000 0.301 165 V C 1.119 177.173 176.094 -0.067 0.000 1.026 165 V CA 1.621 63.876 62.300 -0.076 0.000 1.137 165 V CB 0.498 32.285 31.823 -0.060 0.000 0.917 165 V HN 1.126 nan 8.190 nan 0.000 0.484 166 G N 3.622 112.386 108.800 -0.061 0.000 2.171 166 G HA2 0.168 4.143 3.960 0.024 0.000 0.238 166 G HA3 0.168 4.143 3.960 0.024 0.000 0.238 166 G C 0.690 175.555 174.900 -0.059 0.000 1.039 166 G CA 0.064 45.134 45.100 -0.050 0.000 0.759 166 G HN 2.342 nan 8.290 nan 0.000 0.501 167 G N -1.736 107.013 108.800 -0.085 0.000 2.825 167 G HA2 0.488 4.463 3.960 0.024 0.000 0.684 167 G HA3 0.488 4.463 3.960 0.024 0.000 0.684 167 G C 1.343 176.164 174.900 -0.133 0.000 1.528 167 G CA 0.937 45.972 45.100 -0.108 0.000 0.963 167 G HN 2.774 nan 8.290 nan 0.000 0.577 168 G N -0.180 108.504 108.800 -0.194 0.000 2.603 168 G HA2 0.480 4.454 3.960 0.024 0.000 0.686 168 G HA3 0.480 4.454 3.960 0.024 0.000 0.686 168 G C -0.775 173.885 174.900 -0.401 0.000 1.286 168 G CA 0.495 45.507 45.100 -0.148 0.000 0.871 168 G HN 2.198 nan 8.290 nan 0.000 0.568 169 H N -1.436 117.641 119.070 0.012 0.000 2.771 169 H HA 0.625 5.196 4.556 0.024 0.000 0.361 169 H C -0.333 175.018 175.328 0.038 0.000 1.108 169 H CA -0.697 55.361 56.048 0.018 0.000 1.201 169 H CB 1.855 31.638 29.762 0.035 0.000 1.681 169 H HN 0.664 nan 8.280 nan 0.000 0.534 170 L N 3.618 124.933 121.223 0.153 0.000 2.276 170 L HA 0.370 4.725 4.340 0.024 0.000 0.286 170 L C -1.061 175.943 176.870 0.223 0.000 1.061 170 L CA -0.391 54.553 54.840 0.173 0.000 0.807 170 L CB 0.173 42.334 42.059 0.171 0.000 1.177 170 L HN 0.499 nan 8.230 nan 0.000 0.429 171 I N 4.707 125.388 120.570 0.186 0.000 2.428 171 I HA 0.417 4.602 4.170 0.024 0.000 0.296 171 I C 0.246 176.419 176.117 0.094 0.000 0.985 171 I CA -0.460 60.928 61.300 0.147 0.000 1.260 171 I CB 0.876 38.926 38.000 0.083 0.000 1.389 171 I HN 0.854 nan 8.210 nan 0.000 0.484 172 C N 4.172 123.482 119.300 0.017 0.000 3.171 172 C HA 0.648 5.123 4.460 0.024 0.000 0.308 172 C C -0.568 174.334 174.990 -0.147 0.000 1.334 172 C CA -0.885 58.020 59.018 -0.188 0.000 1.473 172 C CB 2.110 29.448 27.740 -0.670 0.000 1.866 172 C HN 0.879 nan 8.230 nan 0.000 0.465 173 N N 0.540 119.137 118.700 -0.170 0.000 2.284 173 N HA 0.716 5.470 4.740 0.024 0.000 0.300 173 N C -1.893 173.536 175.510 -0.135 0.000 1.047 173 N CA -0.331 52.648 53.050 -0.119 0.000 0.821 173 N CB 1.516 39.958 38.487 -0.074 0.000 1.337 173 N HN 0.663 nan 8.380 nan 0.000 0.482 174 L N 2.695 123.845 121.223 -0.121 0.000 2.329 174 L HA 0.489 4.844 4.340 0.024 0.000 0.279 174 L C -0.139 176.679 176.870 -0.087 0.000 1.014 174 L CA -0.369 54.398 54.840 -0.121 0.000 0.814 174 L CB 1.567 43.528 42.059 -0.163 0.000 1.257 174 L HN 0.358 nan 8.230 nan 0.000 0.424 175 K N 2.188 122.542 120.400 -0.077 0.000 2.502 175 K HA 0.678 5.013 4.320 0.024 0.000 0.254 175 K C -1.063 175.472 176.600 -0.107 0.000 0.947 175 K CA -0.556 55.692 56.287 -0.066 0.000 0.834 175 K CB 1.950 34.429 32.500 -0.035 0.000 1.112 175 K HN 0.546 nan 8.250 nan 0.000 0.427 176 T N 1.129 115.577 114.554 -0.177 0.000 2.856 176 T HA 0.378 4.743 4.350 0.024 0.000 0.283 176 T C -0.319 174.141 174.700 -0.401 0.000 1.008 176 T CA -0.620 61.284 62.100 -0.327 0.000 0.997 176 T CB 1.753 70.286 68.868 -0.558 0.000 0.992 176 T HN 0.312 nan 8.240 nan 0.000 0.454 177 T N 2.765 117.096 114.554 -0.371 0.000 2.792 177 T HA 0.509 4.873 4.350 0.024 0.000 0.280 177 T C -1.215 173.298 174.700 -0.312 0.000 0.990 177 T CA -0.521 61.404 62.100 -0.292 0.000 0.960 177 T CB 0.296 69.096 68.868 -0.112 0.000 0.939 177 T HN 0.429 nan 8.240 nan 0.000 0.439 178 Y N 2.250 122.589 120.300 0.066 0.000 2.328 178 Y HA 0.572 5.140 4.550 0.031 0.000 0.337 178 Y C 0.736 176.760 175.900 0.207 0.000 0.966 178 Y CA -1.170 57.060 58.100 0.217 0.000 1.136 178 Y CB 1.132 39.709 38.460 0.195 0.000 1.170 178 Y HN 0.339 nan 8.280 nan 0.000 0.470 179 R N 1.543 122.324 120.500 0.468 0.000 2.439 179 R HA 0.492 4.846 4.340 0.024 0.000 0.310 179 R C -0.478 176.040 176.300 0.364 0.000 0.955 179 R CA -0.770 55.552 56.100 0.369 0.000 0.853 179 R CB 2.028 32.450 30.300 0.204 0.000 1.171 179 R HN 0.605 nan 8.270 nan 0.000 0.449 180 S N 1.307 117.164 115.700 0.260 0.000 2.580 180 S HA 0.119 4.604 4.470 0.024 0.000 0.274 180 S C 0.730 175.324 174.600 -0.010 0.000 1.329 180 S CA -0.369 57.798 58.200 -0.055 0.000 1.036 180 S CB 0.798 63.735 63.200 -0.438 0.000 0.919 180 S HN 0.622 nan 8.310 nan 0.000 0.515 181 K N 1.536 121.909 120.400 -0.045 0.000 2.379 181 K HA 0.153 4.487 4.320 0.024 0.000 0.194 181 K C 0.450 177.016 176.600 -0.057 0.000 1.031 181 K CA 0.188 56.454 56.287 -0.034 0.000 1.037 181 K CB 0.142 32.623 32.500 -0.032 0.000 0.824 181 K HN 0.460 nan 8.250 nan 0.000 0.516 182 K N 2.241 122.579 120.400 -0.102 0.000 2.319 182 K HA 0.079 4.413 4.320 0.024 0.000 0.265 182 K C -2.391 174.166 176.600 -0.071 0.000 1.000 182 K CA -1.538 54.692 56.287 -0.095 0.000 0.943 182 K CB 0.481 32.896 32.500 -0.143 0.000 0.950 182 K HN -0.092 nan 8.250 nan 0.000 0.485 183 P HA 0.061 nan 4.420 nan 0.000 0.277 183 P C -0.257 177.024 177.300 -0.032 0.000 1.240 183 P CA -0.138 62.944 63.100 -0.030 0.000 0.798 183 P CB 1.348 33.036 31.700 -0.020 0.000 0.979 184 A N 3.109 125.921 122.820 -0.014 0.000 1.958 184 A HA -0.242 4.092 4.320 0.024 0.000 0.221 184 A C 2.148 179.726 177.584 -0.011 0.000 1.178 184 A CA 1.802 53.836 52.037 -0.005 0.000 0.642 184 A CB -1.132 17.874 19.000 0.009 0.000 0.816 184 A HN 0.610 nan 8.150 nan 0.000 0.453 185 K N -0.159 120.234 120.400 -0.011 0.000 2.057 185 K HA -0.180 4.155 4.320 0.024 0.000 0.207 185 K C 1.215 177.804 176.600 -0.019 0.000 1.049 185 K CA 1.712 57.992 56.287 -0.011 0.000 0.931 185 K CB -0.417 32.078 32.500 -0.009 0.000 0.714 185 K HN 0.413 nan 8.250 nan 0.000 0.440 186 N N 0.601 119.284 118.700 -0.029 0.000 2.573 186 N HA -0.021 4.734 4.740 0.024 0.000 0.187 186 N C -0.115 175.363 175.510 -0.054 0.000 1.107 186 N CA 0.427 53.454 53.050 -0.038 0.000 0.918 186 N CB 0.035 38.496 38.487 -0.043 0.000 0.966 186 N HN 0.155 nan 8.380 nan 0.000 0.448 187 L N 0.470 121.660 121.223 -0.056 0.000 2.341 187 L HA 0.325 4.680 4.340 0.024 0.000 0.278 187 L C 0.227 177.076 176.870 -0.035 0.000 1.005 187 L CA -0.690 54.105 54.840 -0.074 0.000 0.818 187 L CB 2.192 44.186 42.059 -0.109 0.000 1.259 187 L HN -0.215 nan 8.230 nan 0.000 0.418 188 K N 4.281 124.658 120.400 -0.038 0.000 2.262 188 K HA 0.435 4.769 4.320 0.024 0.000 0.282 188 K C -0.731 175.866 176.600 -0.004 0.000 1.066 188 K CA -0.553 55.725 56.287 -0.016 0.000 0.901 188 K CB 0.705 33.195 32.500 -0.018 0.000 1.089 188 K HN 0.463 nan 8.250 nan 0.000 0.476 189 M N 5.879 125.492 119.600 0.021 0.000 2.233 189 M HA 0.302 4.796 4.480 0.024 0.000 0.355 189 M C -1.936 174.385 176.300 0.035 0.000 1.191 189 M CA -2.260 53.066 55.300 0.043 0.000 1.101 189 M CB 0.798 33.427 32.600 0.049 0.000 1.592 189 M HN 0.585 nan 8.290 nan 0.000 0.461 190 P HA 0.317 nan 4.420 nan 0.000 0.277 190 P C 0.004 177.395 177.300 0.152 0.000 1.271 190 P CA -0.264 62.874 63.100 0.063 0.000 0.795 190 P CB 0.616 32.290 31.700 -0.043 0.000 1.101 191 G N -0.579 108.379 108.800 0.263 0.000 2.509 191 G HA2 0.341 4.316 3.960 0.024 0.000 0.269 191 G HA3 0.341 4.316 3.960 0.024 0.000 0.269 191 G C -0.465 174.620 174.900 0.309 0.000 1.416 191 G CA -0.700 44.529 45.100 0.215 0.000 1.052 191 G HN 0.368 nan 8.290 nan 0.000 0.542 192 V N 1.011 121.045 119.914 0.199 0.000 2.557 192 V HA 0.281 4.415 4.120 0.024 0.000 0.301 192 V C -0.005 176.228 176.094 0.231 0.000 1.026 192 V CA 0.589 62.961 62.300 0.120 0.000 1.137 192 V CB -1.241 30.592 31.823 0.017 0.000 0.917 192 V HN 0.654 nan 8.190 nan 0.000 0.484 193 Y N 4.184 124.369 120.300 -0.193 0.000 2.818 193 Y HA 0.848 5.415 4.550 0.027 0.000 0.322 193 Y C -1.507 173.991 175.900 -0.670 0.000 1.323 193 Y CA -2.407 55.535 58.100 -0.262 0.000 1.090 193 Y CB 1.370 39.785 38.460 -0.074 0.000 1.328 193 Y HN 0.383 nan 8.280 nan 0.000 0.482 194 Y N -0.407 119.920 120.300 0.045 0.000 2.524 194 Y HA 0.687 5.253 4.550 0.027 0.000 0.347 194 Y C -1.113 174.754 175.900 -0.055 0.000 1.005 194 Y CA -1.470 56.588 58.100 -0.069 0.000 1.025 194 Y CB 2.427 40.893 38.460 0.009 0.000 1.275 194 Y HN 0.515 nan 8.280 nan 0.000 0.460 195 V N 3.081 123.007 119.914 0.021 0.000 2.487 195 V HA 0.334 4.468 4.120 0.024 0.000 0.298 195 V C -0.901 175.191 176.094 -0.003 0.000 1.028 195 V CA -1.008 61.282 62.300 -0.017 0.000 0.860 195 V CB 1.613 33.378 31.823 -0.096 0.000 0.991 195 V HN 0.703 nan 8.190 nan 0.000 0.427 196 D N 5.598 125.999 120.400 0.001 0.000 2.177 196 D HA 0.561 5.216 4.640 0.024 0.000 0.247 196 D C -0.140 176.149 176.300 -0.018 0.000 1.063 196 D CA -0.336 53.662 54.000 -0.003 0.000 0.867 196 D CB 1.902 42.706 40.800 0.007 0.000 1.168 196 D HN 0.620 nan 8.370 nan 0.000 0.445 197 R N 0.651 121.138 120.500 -0.020 0.000 2.774 197 R HA 0.661 5.016 4.340 0.024 0.000 0.272 197 R C -0.764 175.537 176.300 0.001 0.000 1.000 197 R CA -1.103 54.983 56.100 -0.023 0.000 0.906 197 R CB 2.401 32.667 30.300 -0.057 0.000 1.227 197 R HN 0.243 nan 8.270 nan 0.000 0.468 198 R N 2.149 122.660 120.500 0.018 0.000 2.483 198 R HA 0.392 4.747 4.340 0.024 0.000 0.303 198 R C -1.537 174.801 176.300 0.063 0.000 0.987 198 R CA -0.650 55.483 56.100 0.054 0.000 0.881 198 R CB 1.613 31.956 30.300 0.072 0.000 1.177 198 R HN 0.749 nan 8.270 nan 0.000 0.451 199 L N 4.100 125.371 121.223 0.080 0.000 2.319 199 L HA 0.502 4.857 4.340 0.024 0.000 0.281 199 L C -1.033 175.931 176.870 0.157 0.000 1.005 199 L CA -0.348 54.547 54.840 0.093 0.000 0.828 199 L CB 1.441 43.530 42.059 0.049 0.000 1.227 199 L HN 0.694 nan 8.230 nan 0.000 0.415 200 E N 3.910 124.200 120.200 0.150 0.000 2.238 200 E HA 0.372 4.736 4.350 0.024 0.000 0.267 200 E C -1.098 175.562 176.600 0.100 0.000 0.887 200 E CA -0.915 55.563 56.400 0.130 0.000 0.769 200 E CB 2.311 32.072 29.700 0.103 0.000 1.187 200 E HN 0.429 nan 8.360 nan 0.000 0.416 201 R N 3.952 124.493 120.500 0.067 0.000 2.210 201 R HA 0.124 4.479 4.340 0.024 0.000 0.338 201 R C 0.595 176.882 176.300 -0.022 0.000 1.062 201 R CA -0.252 55.850 56.100 0.005 0.000 0.902 201 R CB 0.206 30.495 30.300 -0.017 0.000 1.050 201 R HN 0.544 nan 8.270 nan 0.000 0.461 202 I N 3.059 123.607 120.570 -0.038 0.000 2.185 202 I HA -0.039 4.145 4.170 0.024 0.000 0.235 202 I C 0.648 176.732 176.117 -0.054 0.000 1.069 202 I CA 1.342 62.616 61.300 -0.044 0.000 1.354 202 I CB -0.729 37.245 38.000 -0.042 0.000 1.093 202 I HN 0.558 nan 8.210 nan 0.000 0.411 203 K N 0.155 120.511 120.400 -0.075 0.000 2.313 203 K HA 0.505 4.840 4.320 0.024 0.000 0.235 203 K C -0.892 175.644 176.600 -0.107 0.000 1.035 203 K CA -0.525 55.730 56.287 -0.053 0.000 0.868 203 K CB 2.063 34.572 32.500 0.016 0.000 1.232 203 K HN 0.229 nan 8.250 nan 0.000 0.459 204 E N -0.391 119.777 120.200 -0.054 0.000 2.422 204 E HA 0.622 4.987 4.350 0.024 0.000 0.289 204 E C -1.771 174.834 176.600 0.008 0.000 0.985 204 E CA -1.117 55.235 56.400 -0.080 0.000 0.812 204 E CB 1.496 31.096 29.700 -0.167 0.000 1.226 204 E HN 0.546 nan 8.360 nan 0.000 0.419 205 A N 2.046 124.910 122.820 0.073 0.000 2.483 205 A HA 0.694 5.028 4.320 0.024 0.000 0.286 205 A C -0.745 176.848 177.584 0.015 0.000 1.207 205 A CA -0.375 51.691 52.037 0.048 0.000 0.764 205 A CB 0.573 19.604 19.000 0.053 0.000 1.341 205 A HN 0.803 nan 8.150 nan 0.000 0.428 206 D N 0.678 121.073 120.400 -0.009 0.000 2.686 206 D HA -0.163 4.492 4.640 0.024 0.000 0.235 206 D C -0.452 175.834 176.300 -0.022 0.000 1.160 206 D CA 1.458 55.449 54.000 -0.015 0.000 0.645 206 D CB -1.259 39.536 40.800 -0.010 0.000 1.039 206 D HN 0.779 nan 8.370 nan 0.000 0.423 207 K N -0.789 119.590 120.400 -0.036 0.000 3.125 207 K HA -0.260 4.074 4.320 0.024 0.000 0.268 207 K C 0.490 177.046 176.600 -0.073 0.000 1.078 207 K CA 1.084 57.340 56.287 -0.051 0.000 0.775 207 K CB -1.444 31.031 32.500 -0.043 0.000 1.253 207 K HN 0.633 nan 8.250 nan 0.000 0.486 208 E N -1.457 118.685 120.200 -0.096 0.000 3.413 208 E HA -0.251 4.113 4.350 0.024 0.000 0.300 208 E C 0.753 177.251 176.600 -0.171 0.000 0.891 208 E CA 1.380 57.678 56.400 -0.170 0.000 1.050 208 E CB -1.099 28.507 29.700 -0.157 0.000 1.534 208 E HN 0.678 nan 8.360 nan 0.000 0.436 209 T N -2.326 112.182 114.554 -0.076 0.000 3.081 209 T HA 0.080 4.445 4.350 0.024 0.000 0.250 209 T C 0.163 174.880 174.700 0.027 0.000 1.100 209 T CA 0.318 62.409 62.100 -0.015 0.000 1.038 209 T CB 0.024 68.907 68.868 0.025 0.000 0.962 209 T HN 0.332 nan 8.240 nan 0.000 0.516 210 Y N 0.669 120.868 120.300 -0.169 0.000 2.391 210 Y HA 0.605 5.170 4.550 0.025 0.000 0.341 210 Y C -1.551 174.178 175.900 -0.285 0.000 0.965 210 Y CA -1.151 56.841 58.100 -0.180 0.000 1.067 210 Y CB 1.925 40.314 38.460 -0.117 0.000 1.199 210 Y HN -0.060 nan 8.280 nan 0.000 0.450 211 V N 5.353 124.720 119.914 -0.911 0.000 2.925 211 V HA 0.374 4.509 4.120 0.024 0.000 0.311 211 V C -1.200 174.388 176.094 -0.844 0.000 1.104 211 V CA -0.983 60.826 62.300 -0.819 0.000 0.954 211 V CB 2.121 33.321 31.823 -1.039 0.000 1.022 211 V HN 0.772 nan 8.190 nan 0.000 0.427 212 E N 2.444 122.323 120.200 -0.535 0.000 2.176 212 E HA 0.572 4.937 4.350 0.024 0.000 0.267 212 E C -1.085 175.391 176.600 -0.207 0.000 0.893 212 E CA -0.442 55.742 56.400 -0.360 0.000 0.761 212 E CB 1.860 31.429 29.700 -0.218 0.000 1.133 212 E HN 0.690 nan 8.360 nan 0.000 0.409 213 Q N 2.487 122.192 119.800 -0.158 0.000 2.365 213 Q HA 0.341 4.696 4.340 0.024 0.000 0.269 213 Q C -1.704 174.303 176.000 0.012 0.000 1.061 213 Q CA -0.865 54.902 55.803 -0.061 0.000 0.816 213 Q CB 1.665 30.355 28.738 -0.080 0.000 1.325 213 Q HN 0.626 nan 8.270 nan 0.000 0.446 214 H N 1.027 120.070 119.070 -0.045 0.000 2.690 214 H HA 0.539 5.110 4.556 0.025 0.000 0.368 214 H C -1.707 173.609 175.328 -0.021 0.000 1.150 214 H CA -0.505 55.518 56.048 -0.042 0.000 1.174 214 H CB 1.809 31.551 29.762 -0.034 0.000 1.684 214 H HN 0.638 nan 8.280 nan 0.000 0.538 215 E N 3.664 123.489 120.200 -0.625 0.000 2.331 215 E HA 0.499 4.864 4.350 0.024 0.000 0.275 215 E C -1.887 174.474 176.600 -0.397 0.000 0.895 215 E CA -1.067 55.133 56.400 -0.333 0.000 0.753 215 E CB 2.509 32.102 29.700 -0.178 0.000 1.216 215 E HN 0.377 nan 8.360 nan 0.000 0.434 216 V N 2.605 122.456 119.914 -0.105 0.000 2.540 216 V HA 0.917 5.052 4.120 0.024 0.000 0.302 216 V C -1.411 174.673 176.094 -0.017 0.000 1.035 216 V CA -0.041 62.244 62.300 -0.025 0.000 0.873 216 V CB 1.312 33.187 31.823 0.086 0.000 0.992 216 V HN 0.805 nan 8.190 nan 0.000 0.428 217 A N 5.770 128.580 122.820 -0.016 0.000 2.437 217 A HA 0.824 5.159 4.320 0.024 0.000 0.293 217 A C -1.593 175.974 177.584 -0.029 0.000 1.038 217 A CA -0.454 51.565 52.037 -0.030 0.000 0.708 217 A CB 1.973 20.941 19.000 -0.053 0.000 1.251 217 A HN 1.039 nan 8.150 nan 0.000 0.409 218 V N 1.812 121.704 119.914 -0.037 0.000 2.525 218 V HA 0.700 4.835 4.120 0.024 0.000 0.299 218 V C 0.516 176.570 176.094 -0.066 0.000 1.034 218 V CA -0.360 61.912 62.300 -0.046 0.000 0.863 218 V CB 1.549 33.366 31.823 -0.010 0.000 0.999 218 V HN 1.362 nan 8.190 nan 0.000 0.423 219 A N 5.801 128.532 122.820 -0.148 0.000 2.354 219 A HA 0.885 5.219 4.320 0.024 0.000 0.269 219 A C 0.153 177.717 177.584 -0.032 0.000 1.109 219 A CA -0.451 51.521 52.037 -0.108 0.000 0.800 219 A CB 0.531 19.294 19.000 -0.395 0.000 1.045 219 A HN 0.994 nan 8.150 nan 0.000 0.489 220 R N 1.408 121.965 120.500 0.095 0.000 2.725 220 R HA 0.550 4.905 4.340 0.024 0.000 0.277 220 R C -1.561 174.879 176.300 0.233 0.000 0.987 220 R CA -0.720 55.441 56.100 0.101 0.000 0.901 220 R CB 0.950 31.318 30.300 0.114 0.000 1.207 220 R HN 0.619 nan 8.270 nan 0.000 0.463 221 Y N 0.369 120.792 120.300 0.206 0.000 2.357 221 Y HA 0.097 4.660 4.550 0.021 0.000 0.340 221 Y C 0.949 176.978 175.900 0.216 0.000 1.260 221 Y CA -0.749 57.497 58.100 0.243 0.000 1.425 221 Y CB 1.031 39.576 38.460 0.142 0.000 1.326 221 Y HN 0.577 nan 8.280 nan 0.000 0.580 222 C N 4.064 123.618 119.300 0.423 0.000 2.657 222 C HA -0.012 4.462 4.460 0.024 0.000 0.404 222 C C 0.933 175.991 174.990 0.113 0.000 1.369 222 C CA -0.790 58.320 59.018 0.154 0.000 1.665 222 C CB -1.584 26.201 27.740 0.075 0.000 2.453 222 C HN 0.904 nan 8.230 nan 0.000 0.599 223 D N 4.211 124.651 120.400 0.066 0.000 2.348 223 D HA 0.033 4.687 4.640 0.024 0.000 0.211 223 D C 0.615 176.930 176.300 0.025 0.000 0.998 223 D CA 0.179 54.212 54.000 0.054 0.000 0.873 223 D CB -0.400 40.428 40.800 0.046 0.000 0.925 223 D HN 0.609 nan 8.370 nan 0.000 0.524 224 L N 2.198 123.424 121.223 0.004 0.000 2.485 224 L HA 0.154 4.508 4.340 0.024 0.000 0.275 224 L C -1.506 175.365 176.870 0.002 0.000 1.207 224 L CA -1.420 53.417 54.840 -0.006 0.000 0.855 224 L CB -0.251 41.794 42.059 -0.024 0.000 1.114 224 L HN -0.034 nan 8.230 nan 0.000 0.485 225 P HA 0.015 nan 4.420 nan 0.000 0.267 225 P C -0.787 176.512 177.300 -0.001 0.000 1.200 225 P CA -0.231 62.870 63.100 0.002 0.000 0.772 225 P CB 1.096 32.796 31.700 0.000 0.000 0.855 226 S N 0.916 116.615 115.700 -0.001 0.000 2.561 226 S HA 0.302 4.787 4.470 0.024 0.000 0.303 226 S C 0.567 175.165 174.600 -0.004 0.000 1.110 226 S CA -0.719 57.479 58.200 -0.003 0.000 1.034 226 S CB 1.029 64.227 63.200 -0.003 0.000 1.010 226 S HN 0.178 nan 8.310 nan 0.000 0.482 227 K N 3.176 123.573 120.400 -0.004 0.000 2.589 227 K HA 0.351 4.685 4.320 0.024 0.000 0.192 227 K C -0.186 176.411 176.600 -0.005 0.000 1.029 227 K CA 0.676 56.961 56.287 -0.004 0.000 1.031 227 K CB -0.556 31.942 32.500 -0.005 0.000 0.821 227 K HN 0.618 nan 8.250 nan 0.000 0.502 228 L N 0.000 121.219 121.223 -0.006 0.000 2.949 228 L HA 0.000 4.354 4.340 0.024 0.000 0.249 228 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 228 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502