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 2wld_1_C DATA FIRST_RESID 5 DATA SEQUENCE MYSEQGINNT INISTTSLTN ATQLTVIGNN NSVYIGNNCK IVSSNIRLKG DATA SEQUENCE NNITLFIADD VEIMGLVCSL HSDCSLQIQA KTTMGNGEIT IAEKGKISIG DATA SEQUENCE KDCMLAHGYE IRNTDMHPIY SLENGERINH GKDVIIGNHV WLGRNVTILK DATA SEQUENCE GVCIPNNVVV GSHTVLYKSF KEPNCVIAGS PAKIVKENIV WGRKMYHSTM DATA SEQUENCE YDDPTLNEFY K 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.347 176.300 0.079 0.000 1.140 5 M CA 0.000 55.328 55.300 0.046 0.000 0.988 5 M CB 0.000 32.668 32.600 0.113 0.000 1.302 6 Y N 2.637 122.930 120.300 -0.011 0.000 2.420 6 Y HA 0.830 5.384 4.550 0.006 0.000 0.334 6 Y C -0.437 175.458 175.900 -0.007 0.000 1.094 6 Y CA -0.484 57.610 58.100 -0.010 0.000 1.126 6 Y CB 1.000 39.453 38.460 -0.012 0.000 1.217 6 Y HN 0.229 nan 8.280 nan 0.000 0.462 7 S N 2.785 118.535 115.700 0.083 0.000 2.532 7 S HA 0.656 5.130 4.470 0.007 0.000 0.301 7 S C -1.101 173.573 174.600 0.124 0.000 1.083 7 S CA -0.688 57.522 58.200 0.015 0.000 1.025 7 S CB 2.004 65.201 63.200 -0.004 0.000 1.056 7 S HN 0.915 nan 8.310 nan 0.000 0.494 8 E N 1.977 122.231 120.200 0.091 0.000 2.313 8 E HA 0.219 4.573 4.350 0.007 0.000 0.280 8 E C -1.735 174.904 176.600 0.065 0.000 0.898 8 E CA -0.315 56.158 56.400 0.123 0.000 0.803 8 E CB 1.773 31.614 29.700 0.235 0.000 1.286 8 E HN 0.936 nan 8.360 nan 0.000 0.401 9 Q N 2.656 122.485 119.800 0.049 0.000 2.375 9 Q HA 0.856 5.200 4.340 0.007 0.000 0.271 9 Q C 0.145 176.165 176.000 0.033 0.000 1.074 9 Q CA -0.620 55.204 55.803 0.034 0.000 0.808 9 Q CB 2.561 31.312 28.738 0.022 0.000 1.327 9 Q HN 0.679 nan 8.270 nan 0.000 0.441 10 G N 1.155 109.973 108.800 0.029 0.000 2.298 10 G HA2 0.077 4.041 3.960 0.007 0.000 0.309 10 G HA3 0.077 4.041 3.960 0.007 0.000 0.309 10 G C -1.480 173.437 174.900 0.028 0.000 1.279 10 G CA -0.765 44.351 45.100 0.027 0.000 1.042 10 G HN 0.648 nan 8.290 nan 0.000 0.480 11 I N 1.034 121.620 120.570 0.027 0.000 2.569 11 I HA 0.388 4.562 4.170 0.007 0.000 0.296 11 I C 0.917 177.050 176.117 0.027 0.000 1.028 11 I CA -0.482 60.834 61.300 0.025 0.000 1.082 11 I CB 1.908 39.920 38.000 0.021 0.000 1.264 11 I HN 0.891 nan 8.210 nan 0.000 0.429 12 N N 3.896 122.612 118.700 0.027 0.000 2.702 12 N HA -0.189 4.555 4.740 0.007 0.000 0.255 12 N C -0.692 174.836 175.510 0.030 0.000 0.983 12 N CA 0.045 53.111 53.050 0.028 0.000 0.768 12 N CB -0.435 38.066 38.487 0.023 0.000 0.918 12 N HN 0.543 nan 8.380 nan 0.000 0.540 13 N N 1.136 119.857 118.700 0.036 0.000 2.444 13 N HA 0.134 4.878 4.740 0.007 0.000 0.271 13 N C -0.154 175.379 175.510 0.039 0.000 1.069 13 N CA 0.191 53.263 53.050 0.038 0.000 0.965 13 N CB 1.499 40.013 38.487 0.046 0.000 1.092 13 N HN 0.271 nan 8.380 nan 0.000 0.476 14 T N -0.539 114.033 114.554 0.030 0.000 2.779 14 T HA 0.662 5.016 4.350 0.007 0.000 0.280 14 T C 0.198 174.899 174.700 0.001 0.000 0.987 14 T CA -0.730 61.387 62.100 0.028 0.000 0.966 14 T CB 0.451 69.341 68.868 0.037 0.000 0.933 14 T HN 0.281 nan 8.240 nan 0.000 0.442 15 I N 3.608 124.162 120.570 -0.027 0.000 2.411 15 I HA 0.354 4.528 4.170 0.007 0.000 0.284 15 I C -0.751 175.310 176.117 -0.093 0.000 1.012 15 I CA -0.929 60.291 61.300 -0.133 0.000 1.119 15 I CB 1.319 39.102 38.000 -0.360 0.000 1.261 15 I HN 0.572 nan 8.210 nan 0.000 0.448 16 N N 8.240 126.907 118.700 -0.055 0.000 2.569 16 N HA 0.535 5.279 4.740 0.007 0.000 0.254 16 N C -0.901 174.525 175.510 -0.141 0.000 1.004 16 N CA -0.243 52.803 53.050 -0.007 0.000 0.904 16 N CB 2.132 40.724 38.487 0.176 0.000 1.165 16 N HN 0.483 nan 8.380 nan 0.000 0.513 17 I N 0.709 121.186 120.570 -0.155 0.000 2.410 17 I HA 0.159 4.333 4.170 0.007 0.000 0.286 17 I C 0.599 176.629 176.117 -0.144 0.000 1.009 17 I CA -0.564 60.611 61.300 -0.209 0.000 1.111 17 I CB 1.607 39.504 38.000 -0.171 0.000 1.262 17 I HN 0.266 nan 8.210 nan 0.000 0.443 18 S N 3.061 118.650 115.700 -0.185 0.000 2.563 18 S HA -0.017 4.457 4.470 0.007 0.000 0.284 18 S C 1.532 176.093 174.600 -0.066 0.000 1.331 18 S CA 0.195 58.334 58.200 -0.102 0.000 1.047 18 S CB 0.683 63.819 63.200 -0.107 0.000 0.859 18 S HN 0.800 nan 8.310 nan 0.000 0.514 19 T N 0.406 114.940 114.554 -0.033 0.000 3.163 19 T HA -0.022 4.332 4.350 0.007 0.000 0.260 19 T C 1.243 175.931 174.700 -0.021 0.000 1.156 19 T CA 1.035 63.123 62.100 -0.019 0.000 1.072 19 T CB -0.737 68.128 68.868 -0.005 0.000 0.937 19 T HN 0.728 nan 8.240 nan 0.000 0.528 20 T N -1.781 112.755 114.554 -0.030 0.000 3.134 20 T HA 0.411 4.765 4.350 0.007 0.000 0.260 20 T C 0.396 175.075 174.700 -0.035 0.000 1.027 20 T CA -0.601 61.484 62.100 -0.025 0.000 0.913 20 T CB 0.106 68.963 68.868 -0.019 0.000 1.046 20 T HN 0.183 nan 8.240 nan 0.000 0.553 21 S N 1.698 117.369 115.700 -0.049 0.000 2.549 21 S HA 0.695 5.169 4.470 0.007 0.000 0.297 21 S C -0.577 173.998 174.600 -0.042 0.000 1.115 21 S CA -0.849 57.317 58.200 -0.058 0.000 1.059 21 S CB 1.003 64.145 63.200 -0.098 0.000 1.046 21 S HN 0.260 nan 8.310 nan 0.000 0.506 22 L N 2.815 124.017 121.223 -0.035 0.000 2.309 22 L HA 0.515 4.859 4.340 0.007 0.000 0.282 22 L C 1.026 177.881 176.870 -0.024 0.000 1.036 22 L CA -0.169 54.657 54.840 -0.022 0.000 0.806 22 L CB 1.074 43.124 42.059 -0.014 0.000 1.220 22 L HN 0.936 nan 8.230 nan 0.000 0.429 23 T N -2.570 111.976 114.554 -0.014 0.000 3.337 23 T HA 0.150 4.504 4.350 0.007 0.000 0.299 23 T C 0.295 174.996 174.700 0.002 0.000 0.998 23 T CA -0.702 61.393 62.100 -0.009 0.000 0.948 23 T CB -0.481 68.382 68.868 -0.008 0.000 1.170 23 T HN 0.415 nan 8.240 nan 0.000 0.508 24 N N 2.929 121.630 118.700 0.002 0.000 2.217 24 N HA 0.329 5.073 4.740 0.007 0.000 0.268 24 N C 1.179 176.693 175.510 0.007 0.000 1.290 24 N CA 1.095 54.147 53.050 0.005 0.000 0.831 24 N CB -0.131 38.358 38.487 0.003 0.000 1.057 24 N HN 0.673 nan 8.380 nan 0.000 0.481 25 A N 0.334 123.158 122.820 0.008 0.000 2.899 25 A HA -0.224 4.100 4.320 0.007 0.000 0.257 25 A C 0.428 178.018 177.584 0.010 0.000 1.335 25 A CA 1.370 53.411 52.037 0.007 0.000 0.924 25 A CB -2.369 16.634 19.000 0.005 0.000 1.105 25 A HN 0.582 nan 8.150 nan 0.000 0.765 26 T N 1.886 116.448 114.554 0.013 0.000 2.837 26 T HA 0.539 4.894 4.350 0.007 0.000 0.285 26 T C -0.114 174.601 174.700 0.024 0.000 0.984 26 T CA -0.302 61.807 62.100 0.015 0.000 1.049 26 T CB 1.137 70.011 68.868 0.010 0.000 0.947 26 T HN 0.389 nan 8.240 nan 0.000 0.472 27 Q N 2.484 122.297 119.800 0.023 0.000 2.307 27 Q HA 0.484 4.828 4.340 0.007 0.000 0.262 27 Q C -1.097 174.924 176.000 0.035 0.000 0.961 27 Q CA -0.803 55.019 55.803 0.032 0.000 0.882 27 Q CB 2.439 31.190 28.738 0.021 0.000 1.264 27 Q HN 0.430 nan 8.270 nan 0.000 0.446 28 L N 2.056 123.317 121.223 0.063 0.000 2.325 28 L HA 0.505 4.849 4.340 0.007 0.000 0.281 28 L C -0.975 175.947 176.870 0.087 0.000 1.004 28 L CA 0.120 54.994 54.840 0.056 0.000 0.823 28 L CB 2.046 44.126 42.059 0.035 0.000 1.236 28 L HN 0.413 nan 8.230 nan 0.000 0.415 29 T N 4.515 119.098 114.554 0.048 0.000 2.792 29 T HA 0.669 5.023 4.350 0.007 0.000 0.280 29 T C -0.966 173.754 174.700 0.034 0.000 0.990 29 T CA -0.396 61.734 62.100 0.050 0.000 0.960 29 T CB 1.553 70.436 68.868 0.025 0.000 0.939 29 T HN 0.319 nan 8.240 nan 0.000 0.439 30 V N 5.155 125.102 119.914 0.054 0.000 2.443 30 V HA 0.535 4.660 4.120 0.007 0.000 0.293 30 V C -0.570 175.546 176.094 0.036 0.000 1.021 30 V CA -0.706 61.616 62.300 0.037 0.000 0.848 30 V CB 1.291 33.141 31.823 0.045 0.000 0.998 30 V HN 0.812 nan 8.190 nan 0.000 0.424 31 I N 4.498 125.079 120.570 0.018 0.000 2.439 31 I HA 0.853 5.027 4.170 0.007 0.000 0.285 31 I C 0.582 176.709 176.117 0.017 0.000 1.021 31 I CA 0.014 61.325 61.300 0.019 0.000 1.091 31 I CB 1.705 39.712 38.000 0.012 0.000 1.242 31 I HN 0.864 nan 8.210 nan 0.000 0.439 32 G N 5.125 113.938 108.800 0.022 0.000 2.278 32 G HA2 -0.015 3.949 3.960 0.007 0.000 0.265 32 G HA3 -0.015 3.949 3.960 0.007 0.000 0.265 32 G C -1.913 173.002 174.900 0.025 0.000 1.329 32 G CA -0.817 44.297 45.100 0.023 0.000 1.017 32 G HN 0.415 nan 8.290 nan 0.000 0.472 33 N N 0.421 119.135 118.700 0.024 0.000 2.238 33 N HA 0.543 5.287 4.740 0.007 0.000 0.302 33 N C 0.082 175.607 175.510 0.024 0.000 1.072 33 N CA -0.223 52.842 53.050 0.024 0.000 0.792 33 N CB 1.445 39.945 38.487 0.022 0.000 1.425 33 N HN 0.797 nan 8.380 nan 0.000 0.478 34 N N -0.148 118.566 118.700 0.024 0.000 2.735 34 N HA -0.188 4.556 4.740 0.007 0.000 0.248 34 N C -1.171 174.354 175.510 0.026 0.000 1.083 34 N CA 0.436 53.500 53.050 0.024 0.000 0.703 34 N CB -0.752 37.748 38.487 0.021 0.000 1.005 34 N HN 0.492 nan 8.380 nan 0.000 0.550 35 N N 0.191 118.907 118.700 0.027 0.000 2.492 35 N HA 0.477 5.221 4.740 0.007 0.000 0.289 35 N C -0.699 174.829 175.510 0.029 0.000 1.133 35 N CA -0.133 52.933 53.050 0.027 0.000 0.961 35 N CB 1.638 40.138 38.487 0.023 0.000 1.186 35 N HN 0.017 nan 8.380 nan 0.000 0.493 36 S N 0.328 116.050 115.700 0.037 0.000 2.614 36 S HA 0.462 4.936 4.470 0.007 0.000 0.288 36 S C -0.622 174.013 174.600 0.057 0.000 1.137 36 S CA -0.725 57.504 58.200 0.049 0.000 0.992 36 S CB 1.695 64.935 63.200 0.066 0.000 1.026 36 S HN 0.219 nan 8.310 nan 0.000 0.486 37 V N 3.959 123.894 119.914 0.035 0.000 2.444 37 V HA 0.500 4.624 4.120 0.007 0.000 0.294 37 V C -1.398 174.726 176.094 0.049 0.000 1.022 37 V CA -0.636 61.671 62.300 0.011 0.000 0.850 37 V CB 1.315 33.085 31.823 -0.088 0.000 0.992 37 V HN 0.889 nan 8.190 nan 0.000 0.426 38 Y N 5.944 126.192 120.300 -0.087 0.000 2.391 38 Y HA 0.766 5.317 4.550 0.001 0.000 0.341 38 Y C -0.783 174.952 175.900 -0.274 0.000 0.965 38 Y CA -1.010 56.985 58.100 -0.175 0.000 1.067 38 Y CB 1.639 39.983 38.460 -0.193 0.000 1.199 38 Y HN 0.552 nan 8.280 nan 0.000 0.450 39 I N 6.360 126.314 120.570 -1.026 0.000 2.478 39 I HA 0.482 4.656 4.170 0.007 0.000 0.287 39 I C 0.474 175.916 176.117 -1.125 0.000 1.042 39 I CA -0.724 60.053 61.300 -0.872 0.000 1.067 39 I CB 1.796 39.534 38.000 -0.436 0.000 1.233 39 I HN 0.849 nan 8.210 nan 0.000 0.431 40 G N 4.623 112.865 108.800 -0.930 0.000 2.531 40 G HA2 0.275 4.239 3.960 0.007 0.000 0.253 40 G HA3 0.275 4.239 3.960 0.007 0.000 0.253 40 G C -0.316 174.441 174.900 -0.238 0.000 1.439 40 G CA -0.625 44.159 45.100 -0.526 0.000 1.056 40 G HN 0.665 nan 8.290 nan 0.000 0.555 41 N N -0.294 118.354 118.700 -0.087 0.000 2.530 41 N HA 0.210 4.954 4.740 0.007 0.000 0.277 41 N C -0.230 175.252 175.510 -0.047 0.000 1.168 41 N CA -0.048 52.971 53.050 -0.053 0.000 0.979 41 N CB 0.441 38.924 38.487 -0.006 0.000 1.141 41 N HN 0.591 nan 8.380 nan 0.000 0.459 42 N N -0.748 117.927 118.700 -0.041 0.000 2.721 42 N HA -0.202 4.542 4.740 0.007 0.000 0.249 42 N C -1.052 174.436 175.510 -0.037 0.000 1.072 42 N CA 0.125 53.157 53.050 -0.030 0.000 0.710 42 N CB -1.348 37.131 38.487 -0.013 0.000 0.993 42 N HN 0.348 nan 8.380 nan 0.000 0.547 43 C N 0.607 119.871 119.300 -0.061 0.000 2.520 43 C HA 0.352 4.816 4.460 0.007 0.000 0.376 43 C C 0.935 175.897 174.990 -0.047 0.000 1.268 43 C CA -0.461 58.520 59.018 -0.062 0.000 2.414 43 C CB 0.955 28.633 27.740 -0.103 0.000 2.521 43 C HN 0.251 nan 8.230 nan 0.000 0.618 44 K N 2.676 123.056 120.400 -0.033 0.000 2.575 44 K HA 0.427 4.751 4.320 0.007 0.000 0.236 44 K C -1.177 175.413 176.600 -0.018 0.000 0.976 44 K CA -0.182 56.092 56.287 -0.022 0.000 0.985 44 K CB 0.739 33.233 32.500 -0.010 0.000 1.198 44 K HN 0.455 nan 8.250 nan 0.000 0.464 45 I N 4.299 124.854 120.570 -0.024 0.000 2.361 45 I HA 0.167 4.341 4.170 0.007 0.000 0.282 45 I C 0.172 176.287 176.117 -0.004 0.000 1.075 45 I CA -0.845 60.446 61.300 -0.016 0.000 1.205 45 I CB 0.380 38.359 38.000 -0.035 0.000 1.406 45 I HN 0.195 nan 8.210 nan 0.000 0.481 46 V N 1.663 121.582 119.914 0.009 0.000 2.769 46 V HA 0.655 4.779 4.120 0.007 0.000 0.312 46 V C 0.698 176.804 176.094 0.019 0.000 1.061 46 V CA -0.591 61.716 62.300 0.012 0.000 0.931 46 V CB 1.802 33.633 31.823 0.013 0.000 1.010 46 V HN 0.738 nan 8.190 nan 0.000 0.433 47 S N 1.497 117.205 115.700 0.014 0.000 3.587 47 S HA -0.155 4.319 4.470 0.007 0.000 0.337 47 S C 0.510 175.117 174.600 0.012 0.000 1.119 47 S CA 1.113 59.320 58.200 0.011 0.000 0.976 47 S CB -1.657 61.550 63.200 0.012 0.000 0.922 47 S HN 1.242 nan 8.310 nan 0.000 0.503 48 S N 1.386 117.094 115.700 0.014 0.000 2.621 48 S HA 0.612 5.086 4.470 0.007 0.000 0.302 48 S C -0.033 174.574 174.600 0.012 0.000 1.093 48 S CA -0.824 57.386 58.200 0.017 0.000 1.017 48 S CB 1.301 64.515 63.200 0.023 0.000 1.077 48 S HN 0.422 nan 8.310 nan 0.000 0.517 49 N N 1.858 120.565 118.700 0.011 0.000 2.531 49 N HA 0.427 5.171 4.740 0.007 0.000 0.268 49 N C -1.731 173.783 175.510 0.008 0.000 1.023 49 N CA -0.175 52.880 53.050 0.008 0.000 0.896 49 N CB 0.539 39.027 38.487 0.003 0.000 1.233 49 N HN 0.534 nan 8.380 nan 0.000 0.512 50 I N 2.919 123.492 120.570 0.006 0.000 2.418 50 I HA 0.417 4.591 4.170 0.007 0.000 0.287 50 I C 0.019 176.132 176.117 -0.006 0.000 1.008 50 I CA -0.613 60.687 61.300 0.001 0.000 1.104 50 I CB 1.723 39.722 38.000 -0.001 0.000 1.264 50 I HN 0.141 nan 8.210 nan 0.000 0.438 51 R N 6.064 126.551 120.500 -0.021 0.000 2.476 51 R HA 0.626 4.970 4.340 0.007 0.000 0.305 51 R C -1.635 174.626 176.300 -0.065 0.000 0.965 51 R CA -0.994 55.083 56.100 -0.040 0.000 0.867 51 R CB 2.211 32.477 30.300 -0.056 0.000 1.176 51 R HN 0.357 nan 8.270 nan 0.000 0.447 52 L N 3.375 124.568 121.223 -0.050 0.000 2.294 52 L HA 0.422 4.767 4.340 0.007 0.000 0.283 52 L C -0.266 176.569 176.870 -0.059 0.000 1.015 52 L CA -0.101 54.706 54.840 -0.056 0.000 0.831 52 L CB 1.309 43.356 42.059 -0.021 0.000 1.217 52 L HN 0.394 nan 8.230 nan 0.000 0.420 53 K N 2.564 122.902 120.400 -0.103 0.000 2.483 53 K HA 0.780 5.104 4.320 0.007 0.000 0.256 53 K C -0.186 176.400 176.600 -0.024 0.000 0.961 53 K CA -0.125 56.123 56.287 -0.064 0.000 0.873 53 K CB 1.219 33.668 32.500 -0.085 0.000 1.107 53 K HN 0.734 nan 8.250 nan 0.000 0.432 54 G N 2.263 111.068 108.800 0.008 0.000 2.320 54 G HA2 -0.066 3.898 3.960 0.007 0.000 0.274 54 G HA3 -0.066 3.898 3.960 0.007 0.000 0.274 54 G C -1.799 173.118 174.900 0.028 0.000 1.324 54 G CA -0.968 44.151 45.100 0.031 0.000 0.957 54 G HN 0.508 nan 8.290 nan 0.000 0.481 55 N N 1.446 120.165 118.700 0.033 0.000 2.370 55 N HA 0.500 5.244 4.740 0.007 0.000 0.303 55 N C 0.049 175.576 175.510 0.029 0.000 1.103 55 N CA -0.399 52.668 53.050 0.029 0.000 0.848 55 N CB 1.240 39.743 38.487 0.027 0.000 1.235 55 N HN 0.651 nan 8.380 nan 0.000 0.496 56 N N 0.206 118.922 118.700 0.026 0.000 2.758 56 N HA -0.183 4.561 4.740 0.007 0.000 0.248 56 N C -0.841 174.686 175.510 0.029 0.000 1.076 56 N CA 0.634 53.699 53.050 0.026 0.000 0.696 56 N CB -1.298 37.203 38.487 0.023 0.000 0.979 56 N HN 0.548 nan 8.380 nan 0.000 0.550 57 I N 0.481 121.069 120.570 0.030 0.000 2.428 57 I HA 0.237 4.411 4.170 0.007 0.000 0.296 57 I C 0.592 176.733 176.117 0.040 0.000 0.985 57 I CA -0.184 61.136 61.300 0.034 0.000 1.260 57 I CB 1.636 39.652 38.000 0.026 0.000 1.389 57 I HN -0.118 nan 8.210 nan 0.000 0.484 58 T N 6.872 121.455 114.554 0.049 0.000 2.809 58 T HA 0.475 4.829 4.350 0.007 0.000 0.284 58 T C -0.774 173.981 174.700 0.092 0.000 0.992 58 T CA -0.362 61.781 62.100 0.071 0.000 0.957 58 T CB 1.271 70.179 68.868 0.067 0.000 0.942 58 T HN 0.229 nan 8.240 nan 0.000 0.439 59 L N 4.663 125.950 121.223 0.106 0.000 2.319 59 L HA 0.765 5.109 4.340 0.007 0.000 0.281 59 L C -1.632 175.359 176.870 0.201 0.000 1.005 59 L CA -0.898 54.012 54.840 0.117 0.000 0.828 59 L CB 0.711 42.801 42.059 0.051 0.000 1.227 59 L HN 0.661 nan 8.230 nan 0.000 0.415 60 F N 6.505 126.502 119.950 0.078 0.000 2.496 60 F HA 0.679 5.211 4.527 0.008 0.000 0.341 60 F C -1.157 174.721 175.800 0.131 0.000 1.134 60 F CA -0.572 57.516 58.000 0.147 0.000 0.968 60 F CB 1.069 40.135 39.000 0.110 0.000 1.205 60 F HN 0.349 nan 8.300 nan 0.000 0.436 61 I N 6.338 126.760 120.570 -0.247 0.000 2.410 61 I HA 0.537 4.711 4.170 0.007 0.000 0.286 61 I C 0.200 176.113 176.117 -0.340 0.000 1.009 61 I CA -0.699 60.494 61.300 -0.178 0.000 1.111 61 I CB 1.568 39.481 38.000 -0.146 0.000 1.262 61 I HN 0.739 nan 8.210 nan 0.000 0.443 62 A N 4.997 127.753 122.820 -0.107 0.000 2.260 62 A HA 0.317 4.641 4.320 0.007 0.000 0.278 62 A C -0.167 177.404 177.584 -0.022 0.000 1.269 62 A CA -0.408 51.629 52.037 -0.000 0.000 0.824 62 A CB 0.205 19.336 19.000 0.218 0.000 1.238 62 A HN 0.647 nan 8.150 nan 0.000 0.507 63 D N 0.463 120.886 120.400 0.040 0.000 2.423 63 D HA 0.241 4.885 4.640 0.007 0.000 0.238 63 D C -0.238 176.067 176.300 0.009 0.000 1.142 63 D CA 0.994 55.001 54.000 0.012 0.000 0.884 63 D CB 0.190 41.016 40.800 0.042 0.000 1.199 63 D HN 0.445 nan 8.370 nan 0.000 0.438 64 D N -0.590 119.806 120.400 -0.007 0.000 2.870 64 D HA -0.154 4.490 4.640 0.007 0.000 0.228 64 D C -0.633 175.670 176.300 0.005 0.000 1.147 64 D CA 0.417 54.419 54.000 0.003 0.000 0.757 64 D CB -1.199 39.612 40.800 0.020 0.000 1.091 64 D HN 0.049 nan 8.370 nan 0.000 0.429 65 V N 0.528 120.436 119.914 -0.011 0.000 2.509 65 V HA 0.306 4.430 4.120 0.007 0.000 0.284 65 V C 0.624 176.709 176.094 -0.016 0.000 1.047 65 V CA -0.127 62.168 62.300 -0.009 0.000 0.952 65 V CB 1.975 33.789 31.823 -0.016 0.000 0.988 65 V HN -0.018 nan 8.190 nan 0.000 0.469 66 E N 5.125 125.321 120.200 -0.007 0.000 2.218 66 E HA 0.634 4.988 4.350 0.007 0.000 0.263 66 E C -1.304 175.299 176.600 0.005 0.000 0.879 66 E CA -0.433 55.964 56.400 -0.004 0.000 0.762 66 E CB 2.448 32.147 29.700 -0.003 0.000 1.166 66 E HN 0.511 nan 8.360 nan 0.000 0.415 67 I N 2.860 123.439 120.570 0.015 0.000 2.582 67 I HA 0.443 4.617 4.170 0.007 0.000 0.292 67 I C -0.894 175.256 176.117 0.054 0.000 1.066 67 I CA -0.989 60.336 61.300 0.042 0.000 1.053 67 I CB 1.961 39.985 38.000 0.040 0.000 1.241 67 I HN 0.475 nan 8.210 nan 0.000 0.421 68 M N 5.006 124.660 119.600 0.090 0.000 2.124 68 M HA 0.580 5.064 4.480 0.007 0.000 0.280 68 M C 0.103 176.469 176.300 0.110 0.000 0.954 68 M CA 0.209 55.565 55.300 0.093 0.000 0.958 68 M CB 1.629 34.295 32.600 0.110 0.000 1.611 68 M HN 0.743 nan 8.290 nan 0.000 0.449 69 G N 3.714 112.552 108.800 0.064 0.000 2.272 69 G HA2 -0.207 3.757 3.960 0.007 0.000 0.280 69 G HA3 -0.207 3.757 3.960 0.007 0.000 0.280 69 G C -0.851 174.068 174.900 0.032 0.000 1.067 69 G CA 0.269 45.389 45.100 0.033 0.000 0.902 69 G HN 0.967 nan 8.290 nan 0.000 0.500 70 L N 0.425 121.686 121.223 0.063 0.000 2.331 70 L HA 0.690 5.034 4.340 0.007 0.000 0.278 70 L C 0.231 177.123 176.870 0.036 0.000 1.106 70 L CA -0.589 54.299 54.840 0.081 0.000 0.824 70 L CB 1.685 43.823 42.059 0.132 0.000 1.142 70 L HN 0.110 nan 8.230 nan 0.000 0.443 71 V N 5.486 125.409 119.914 0.015 0.000 2.347 71 V HA 0.392 4.516 4.120 0.007 0.000 0.280 71 V C -0.316 175.796 176.094 0.029 0.000 1.021 71 V CA -0.447 61.858 62.300 0.009 0.000 0.847 71 V CB 1.080 32.896 31.823 -0.012 0.000 0.990 71 V HN 0.942 nan 8.190 nan 0.000 0.444 72 C N 4.725 124.042 119.300 0.027 0.000 2.481 72 C HA 0.789 5.253 4.460 0.007 0.000 0.324 72 C C -0.084 174.911 174.990 0.008 0.000 1.170 72 C CA -0.250 58.788 59.018 0.034 0.000 1.361 72 C CB 1.126 28.891 27.740 0.042 0.000 1.977 72 C HN 0.890 nan 8.230 nan 0.000 0.459 73 S N 5.896 121.601 115.700 0.009 0.000 2.707 73 S HA 0.825 5.299 4.470 0.007 0.000 0.303 73 S C -1.534 173.044 174.600 -0.038 0.000 1.132 73 S CA -0.431 57.745 58.200 -0.041 0.000 1.046 73 S CB 0.514 63.707 63.200 -0.011 0.000 1.004 73 S HN 0.650 nan 8.310 nan 0.000 0.483 74 L N 6.058 127.214 121.223 -0.113 0.000 2.362 74 L HA 0.605 4.949 4.340 0.007 0.000 0.275 74 L C 0.409 177.178 176.870 -0.167 0.000 0.998 74 L CA -0.401 54.411 54.840 -0.047 0.000 0.820 74 L CB 1.667 43.722 42.059 -0.005 0.000 1.270 74 L HN 0.746 nan 8.230 nan 0.000 0.415 75 H N -0.253 118.824 119.070 0.012 0.000 2.748 75 H HA 0.522 5.082 4.556 0.007 0.000 0.315 75 H C -0.013 175.323 175.328 0.014 0.000 1.429 75 H CA -0.730 55.324 56.048 0.010 0.000 1.444 75 H CB 1.627 31.391 29.762 0.003 0.000 1.827 75 H HN 0.583 nan 8.280 nan 0.000 0.754 76 S N 0.405 116.192 115.700 0.146 0.000 2.572 76 S HA -0.032 4.442 4.470 0.007 0.000 0.279 76 S C 0.139 174.779 174.600 0.066 0.000 1.341 76 S CA -0.338 57.909 58.200 0.078 0.000 1.043 76 S CB 0.304 63.542 63.200 0.064 0.000 0.887 76 S HN 0.745 nan 8.310 nan 0.000 0.516 77 D N -0.707 119.721 120.400 0.048 0.000 3.041 77 D HA -0.149 4.495 4.640 0.007 0.000 0.220 77 D C -0.283 176.042 176.300 0.041 0.000 1.157 77 D CA 0.839 54.862 54.000 0.038 0.000 0.876 77 D CB -2.098 38.721 40.800 0.033 0.000 1.107 77 D HN 0.574 nan 8.370 nan 0.000 0.422 78 C N 0.674 120.004 119.300 0.051 0.000 2.349 78 C HA 0.749 5.213 4.460 0.007 0.000 0.361 78 C C 0.674 175.693 174.990 0.047 0.000 1.189 78 C CA -0.150 58.900 59.018 0.054 0.000 2.155 78 C CB 1.734 29.519 27.740 0.076 0.000 2.336 78 C HN 0.468 nan 8.230 nan 0.000 0.540 79 S N 1.375 117.102 115.700 0.046 0.000 2.546 79 S HA 0.739 5.213 4.470 0.007 0.000 0.272 79 S C -1.431 173.203 174.600 0.056 0.000 1.140 79 S CA -0.615 57.615 58.200 0.050 0.000 0.920 79 S CB 1.352 64.576 63.200 0.040 0.000 1.083 79 S HN 0.645 nan 8.310 nan 0.000 0.476 80 L N 1.709 122.975 121.223 0.072 0.000 2.362 80 L HA 0.694 5.038 4.340 0.007 0.000 0.275 80 L C -0.807 176.135 176.870 0.120 0.000 0.998 80 L CA -0.180 54.707 54.840 0.079 0.000 0.820 80 L CB 1.864 43.966 42.059 0.071 0.000 1.270 80 L HN 0.981 nan 8.230 nan 0.000 0.415 81 Q N 4.772 124.642 119.800 0.117 0.000 2.292 81 Q HA 0.650 4.994 4.340 0.007 0.000 0.270 81 Q C -1.704 174.393 176.000 0.163 0.000 1.024 81 Q CA -0.344 55.565 55.803 0.176 0.000 0.768 81 Q CB 1.841 30.631 28.738 0.087 0.000 1.250 81 Q HN 0.710 nan 8.270 nan 0.000 0.447 82 I N 3.420 124.122 120.570 0.222 0.000 2.439 82 I HA 0.304 4.478 4.170 0.007 0.000 0.285 82 I C -0.256 175.980 176.117 0.198 0.000 1.021 82 I CA -0.914 60.476 61.300 0.149 0.000 1.091 82 I CB 1.662 39.713 38.000 0.084 0.000 1.242 82 I HN 0.437 nan 8.210 nan 0.000 0.439 83 Q N 3.287 123.185 119.800 0.164 0.000 2.237 83 Q HA 0.558 4.902 4.340 0.007 0.000 0.219 83 Q C 0.123 176.204 176.000 0.136 0.000 0.999 83 Q CA -0.641 55.272 55.803 0.183 0.000 0.959 83 Q CB 1.242 30.065 28.738 0.142 0.000 1.173 83 Q HN 0.736 nan 8.270 nan 0.000 0.527 84 A N 0.781 123.681 122.820 0.133 0.000 2.531 84 A HA 0.059 4.383 4.320 0.007 0.000 0.236 84 A C 0.256 177.891 177.584 0.084 0.000 1.062 84 A CA 0.598 52.694 52.037 0.098 0.000 0.760 84 A CB -0.193 18.862 19.000 0.092 0.000 0.995 84 A HN 0.742 nan 8.150 nan 0.000 0.501 85 K N -0.674 119.764 120.400 0.064 0.000 3.500 85 K HA -0.137 4.187 4.320 0.007 0.000 0.313 85 K C 0.147 176.788 176.600 0.068 0.000 1.338 85 K CA 1.331 57.655 56.287 0.062 0.000 0.963 85 K CB -2.242 30.301 32.500 0.072 0.000 1.267 85 K HN 0.762 nan 8.250 nan 0.000 0.448 86 T N 1.867 116.458 114.554 0.063 0.000 2.901 86 T HA 0.229 4.583 4.350 0.007 0.000 0.301 86 T C 0.412 175.122 174.700 0.017 0.000 1.012 86 T CA 0.402 62.532 62.100 0.050 0.000 1.135 86 T CB 0.904 69.798 68.868 0.043 0.000 0.936 86 T HN 0.289 nan 8.240 nan 0.000 0.539 87 T N 1.545 116.098 114.554 -0.002 0.000 2.863 87 T HA 0.780 5.134 4.350 0.007 0.000 0.285 87 T C -0.566 174.101 174.700 -0.055 0.000 1.009 87 T CA -1.065 61.020 62.100 -0.026 0.000 0.989 87 T CB 1.029 69.876 68.868 -0.035 0.000 1.004 87 T HN 0.482 nan 8.240 nan 0.000 0.455 88 M N 2.179 121.761 119.600 -0.031 0.000 2.271 88 M HA 0.556 5.040 4.480 0.007 0.000 0.285 88 M C 0.585 176.942 176.300 0.095 0.000 1.059 88 M CA -0.835 54.464 55.300 -0.001 0.000 0.940 88 M CB 2.516 35.098 32.600 -0.029 0.000 1.636 88 M HN 0.946 nan 8.290 nan 0.000 0.460 89 G N 1.769 110.644 108.800 0.125 0.000 2.546 89 G HA2 0.319 4.283 3.960 0.007 0.000 0.239 89 G HA3 0.319 4.283 3.960 0.007 0.000 0.239 89 G C -0.349 174.773 174.900 0.369 0.000 1.476 89 G CA -0.791 44.389 45.100 0.134 0.000 1.064 89 G HN 0.810 nan 8.290 nan 0.000 0.561 90 N N -0.235 118.781 118.700 0.525 0.000 2.492 90 N HA 0.446 5.190 4.740 0.007 0.000 0.260 90 N C 0.216 175.530 175.510 -0.326 0.000 1.215 90 N CA 0.596 53.691 53.050 0.075 0.000 0.923 90 N CB 0.803 39.238 38.487 -0.087 0.000 1.092 90 N HN 0.793 nan 8.380 nan 0.000 0.448 91 G N 0.212 108.705 108.800 -0.511 0.000 2.320 91 G HA2 0.197 4.161 3.960 0.007 0.000 0.296 91 G HA3 0.197 4.161 3.960 0.007 0.000 0.296 91 G C -2.018 172.604 174.900 -0.463 0.000 1.306 91 G CA -0.657 43.782 45.100 -1.101 0.000 0.836 91 G HN 0.537 nan 8.290 nan 0.000 0.517 92 E N -0.615 119.399 120.200 -0.309 0.000 2.275 92 E HA 0.649 5.003 4.350 0.007 0.000 0.270 92 E C -1.374 175.300 176.600 0.122 0.000 0.882 92 E CA -0.751 55.630 56.400 -0.031 0.000 0.758 92 E CB 1.984 31.653 29.700 -0.052 0.000 1.195 92 E HN 0.442 nan 8.360 nan 0.000 0.419 93 I N 2.928 123.573 120.570 0.125 0.000 2.499 93 I HA 0.329 4.503 4.170 0.007 0.000 0.288 93 I C -0.851 175.313 176.117 0.078 0.000 1.048 93 I CA -0.578 60.794 61.300 0.120 0.000 1.062 93 I CB 2.466 40.544 38.000 0.130 0.000 1.238 93 I HN 0.419 nan 8.210 nan 0.000 0.426 94 T N 6.964 121.560 114.554 0.070 0.000 2.879 94 T HA 0.650 5.004 4.350 0.007 0.000 0.290 94 T C -0.512 174.233 174.700 0.075 0.000 0.993 94 T CA -0.353 61.792 62.100 0.074 0.000 0.975 94 T CB 1.388 70.293 68.868 0.062 0.000 0.981 94 T HN 0.276 nan 8.240 nan 0.000 0.439 95 I N 2.448 123.083 120.570 0.108 0.000 2.466 95 I HA 0.809 4.983 4.170 0.007 0.000 0.289 95 I C 0.074 176.286 176.117 0.158 0.000 1.026 95 I CA -0.895 60.464 61.300 0.099 0.000 1.078 95 I CB 1.703 39.750 38.000 0.079 0.000 1.249 95 I HN 0.732 nan 8.210 nan 0.000 0.429 96 A N 3.708 126.561 122.820 0.054 0.000 2.507 96 A HA 0.727 5.051 4.320 0.007 0.000 0.284 96 A C -0.105 177.468 177.584 -0.018 0.000 1.281 96 A CA -0.523 51.498 52.037 -0.027 0.000 0.744 96 A CB 0.893 19.747 19.000 -0.242 0.000 1.332 96 A HN 0.786 nan 8.150 nan 0.000 0.454 97 E N -0.201 119.972 120.200 -0.044 0.000 2.440 97 E HA -0.221 4.133 4.350 0.007 0.000 0.246 97 E C -0.740 175.870 176.600 0.017 0.000 1.165 97 E CA 0.786 57.182 56.400 -0.007 0.000 0.726 97 E CB -1.755 27.947 29.700 0.004 0.000 1.271 97 E HN 0.641 nan 8.360 nan 0.000 0.397 98 K N -2.260 118.157 120.400 0.028 0.000 3.177 98 K HA -0.251 4.073 4.320 0.007 0.000 0.266 98 K C 0.476 177.092 176.600 0.028 0.000 0.937 98 K CA 0.781 57.088 56.287 0.033 0.000 0.702 98 K CB -1.603 30.913 32.500 0.026 0.000 1.365 98 K HN 0.474 nan 8.250 nan 0.000 0.466 99 G N 0.523 109.341 108.800 0.031 0.000 2.828 99 G HA2 0.617 4.581 3.960 0.007 0.000 0.244 99 G HA3 0.617 4.581 3.960 0.007 0.000 0.244 99 G C -1.046 173.872 174.900 0.031 0.000 1.365 99 G CA -0.626 44.490 45.100 0.027 0.000 1.041 99 G HN 0.127 nan 8.290 nan 0.000 0.560 100 K N -0.916 119.501 120.400 0.028 0.000 2.523 100 K HA 0.601 4.925 4.320 0.007 0.000 0.257 100 K C -1.698 174.920 176.600 0.030 0.000 0.932 100 K CA -0.661 55.643 56.287 0.029 0.000 0.812 100 K CB 2.075 34.587 32.500 0.020 0.000 1.326 100 K HN 0.343 nan 8.250 nan 0.000 0.433 101 I N 2.600 123.191 120.570 0.035 0.000 2.466 101 I HA 0.272 4.446 4.170 0.007 0.000 0.289 101 I C -0.883 175.256 176.117 0.038 0.000 1.026 101 I CA -0.728 60.593 61.300 0.035 0.000 1.078 101 I CB 2.307 40.330 38.000 0.038 0.000 1.249 101 I HN 0.545 nan 8.210 nan 0.000 0.429 102 S N 7.014 122.735 115.700 0.034 0.000 2.473 102 S HA 0.677 5.151 4.470 0.007 0.000 0.307 102 S C -0.466 174.157 174.600 0.039 0.000 1.094 102 S CA -0.594 57.629 58.200 0.039 0.000 1.070 102 S CB 1.815 65.033 63.200 0.031 0.000 1.019 102 S HN 0.354 nan 8.310 nan 0.000 0.480 103 I N 2.315 122.913 120.570 0.048 0.000 2.418 103 I HA 0.465 4.639 4.170 0.007 0.000 0.287 103 I C 0.870 177.027 176.117 0.068 0.000 1.008 103 I CA -0.654 60.671 61.300 0.043 0.000 1.104 103 I CB 1.796 39.805 38.000 0.016 0.000 1.264 103 I HN 0.772 nan 8.210 nan 0.000 0.438 104 G N 5.171 114.018 108.800 0.079 0.000 2.508 104 G HA2 0.344 4.308 3.960 0.007 0.000 0.278 104 G HA3 0.344 4.308 3.960 0.007 0.000 0.278 104 G C -0.279 174.693 174.900 0.120 0.000 1.389 104 G CA -0.636 44.525 45.100 0.100 0.000 1.050 104 G HN 0.524 nan 8.290 nan 0.000 0.522 105 K N -0.206 120.275 120.400 0.135 0.000 2.295 105 K HA 0.186 4.510 4.320 0.007 0.000 0.270 105 K C -0.029 176.685 176.600 0.190 0.000 1.011 105 K CA 0.346 56.719 56.287 0.144 0.000 0.953 105 K CB 0.616 33.193 32.500 0.128 0.000 0.956 105 K HN 0.561 nan 8.250 nan 0.000 0.477 106 D N 0.854 121.358 120.400 0.172 0.000 2.686 106 D HA -0.189 4.455 4.640 0.007 0.000 0.235 106 D C -0.991 175.471 176.300 0.270 0.000 1.160 106 D CA 0.349 54.477 54.000 0.214 0.000 0.645 106 D CB -1.085 39.867 40.800 0.253 0.000 1.039 106 D HN 0.413 nan 8.370 nan 0.000 0.423 107 C N 0.518 119.932 119.300 0.189 0.000 2.443 107 C HA 0.693 5.157 4.460 0.007 0.000 0.369 107 C C 0.874 175.910 174.990 0.077 0.000 1.241 107 C CA -0.687 58.428 59.018 0.162 0.000 2.413 107 C CB 1.031 28.816 27.740 0.074 0.000 2.451 107 C HN 0.592 nan 8.230 nan 0.000 0.595 108 M N 2.676 122.248 119.600 -0.047 0.000 2.090 108 M HA 0.490 4.974 4.480 0.007 0.000 0.277 108 M C -1.912 174.293 176.300 -0.158 0.000 0.935 108 M CA -0.375 54.810 55.300 -0.192 0.000 0.966 108 M CB 0.508 32.809 32.600 -0.498 0.000 1.635 108 M HN 0.452 nan 8.290 nan 0.000 0.446 109 L N 4.316 125.461 121.223 -0.131 0.000 2.294 109 L HA 0.689 5.033 4.340 0.007 0.000 0.283 109 L C 0.235 177.107 176.870 0.004 0.000 1.015 109 L CA -0.052 54.721 54.840 -0.111 0.000 0.831 109 L CB 1.371 43.203 42.059 -0.379 0.000 1.217 109 L HN 0.755 nan 8.230 nan 0.000 0.420 110 A N 2.481 125.347 122.820 0.076 0.000 2.346 110 A HA 0.344 4.668 4.320 0.007 0.000 0.252 110 A C 0.084 177.764 177.584 0.160 0.000 1.089 110 A CA -0.382 51.689 52.037 0.056 0.000 0.797 110 A CB -0.006 19.050 19.000 0.093 0.000 1.047 110 A HN 0.637 nan 8.150 nan 0.000 0.494 111 H N -0.415 118.709 119.070 0.091 0.000 3.064 111 H HA 0.231 4.791 4.556 0.007 0.000 0.329 111 H C 1.485 176.786 175.328 -0.045 0.000 1.020 111 H CA 1.711 57.771 56.048 0.019 0.000 1.402 111 H CB 0.385 30.141 29.762 -0.011 0.000 1.379 111 H HN 1.336 nan 8.280 nan 0.000 0.594 112 G N 2.822 111.600 108.800 -0.036 0.000 2.159 112 G HA2 -0.230 3.734 3.960 0.007 0.000 0.227 112 G HA3 -0.230 3.734 3.960 0.007 0.000 0.227 112 G C -0.044 174.753 174.900 -0.170 0.000 0.986 112 G CA 0.077 45.093 45.100 -0.140 0.000 0.651 112 G HN 0.768 nan 8.290 nan 0.000 0.523 113 Y N 0.135 120.427 120.300 -0.012 0.000 2.397 113 Y HA 0.723 5.277 4.550 0.007 0.000 0.335 113 Y C 0.366 176.254 175.900 -0.020 0.000 1.213 113 Y CA -0.848 57.235 58.100 -0.027 0.000 1.391 113 Y CB 0.949 39.397 38.460 -0.020 0.000 1.293 113 Y HN 0.195 nan 8.280 nan 0.000 0.557 114 E N 4.375 124.638 120.200 0.105 0.000 2.216 114 E HA 0.493 4.847 4.350 0.007 0.000 0.260 114 E C -1.738 174.921 176.600 0.098 0.000 0.880 114 E CA -0.631 55.806 56.400 0.062 0.000 0.765 114 E CB 0.975 30.673 29.700 -0.004 0.000 1.174 114 E HN 0.840 nan 8.360 nan 0.000 0.417 115 I N 5.346 125.994 120.570 0.129 0.000 2.436 115 I HA 0.525 4.699 4.170 0.007 0.000 0.289 115 I C -0.281 175.869 176.117 0.054 0.000 1.010 115 I CA -0.750 60.600 61.300 0.083 0.000 1.098 115 I CB 1.580 39.637 38.000 0.095 0.000 1.266 115 I HN 0.474 nan 8.210 nan 0.000 0.434 116 R N 3.792 124.306 120.500 0.023 0.000 2.692 116 R HA 0.375 4.719 4.340 0.007 0.000 0.269 116 R C -0.953 175.350 176.300 0.006 0.000 1.030 116 R CA -0.866 55.245 56.100 0.018 0.000 0.882 116 R CB 0.970 31.276 30.300 0.009 0.000 1.250 116 R HN 0.575 nan 8.270 nan 0.000 0.465 117 N N 0.295 119.002 118.700 0.011 0.000 2.230 117 N HA 0.022 4.766 4.740 0.007 0.000 0.202 117 N C -0.813 174.696 175.510 -0.001 0.000 1.119 117 N CA -0.059 52.996 53.050 0.009 0.000 0.851 117 N CB 1.111 39.609 38.487 0.019 0.000 0.990 117 N HN 0.618 nan 8.380 nan 0.000 0.497 118 T N -1.027 113.518 114.554 -0.016 0.000 2.894 118 T HA 0.253 4.607 4.350 0.007 0.000 0.309 118 T C -0.953 173.719 174.700 -0.046 0.000 1.208 118 T CA -0.483 61.595 62.100 -0.037 0.000 1.016 118 T CB 1.482 70.313 68.868 -0.063 0.000 1.192 118 T HN -0.161 nan 8.240 nan 0.000 0.491 119 D N 2.769 123.136 120.400 -0.055 0.000 2.349 119 D HA 0.108 4.752 4.640 0.007 0.000 0.215 119 D C 1.350 177.604 176.300 -0.076 0.000 1.016 119 D CA 0.237 54.215 54.000 -0.037 0.000 0.870 119 D CB 0.168 40.957 40.800 -0.019 0.000 0.917 119 D HN 0.500 nan 8.370 nan 0.000 0.524 120 M N -0.397 119.090 119.600 -0.188 0.000 2.909 120 M HA -0.223 4.261 4.480 0.007 0.000 0.182 120 M C -0.607 175.234 176.300 -0.765 0.000 0.642 120 M CA 1.461 56.492 55.300 -0.448 0.000 0.695 120 M CB -1.536 30.790 32.600 -0.456 0.000 2.505 120 M HN 0.235 nan 8.290 nan 0.000 0.282 121 H N -1.069 117.952 119.070 -0.082 0.000 2.974 121 H HA 0.544 5.104 4.556 0.007 0.000 0.366 121 H C -2.416 172.819 175.328 -0.156 0.000 1.155 121 H CA -1.304 54.688 56.048 -0.093 0.000 1.186 121 H CB 1.980 31.706 29.762 -0.060 0.000 1.799 121 H HN 0.004 nan 8.280 nan 0.000 0.541 122 P HA 0.323 nan 4.420 nan 0.000 0.278 122 P C -0.253 176.774 177.300 -0.454 0.000 1.238 122 P CA -0.298 62.568 63.100 -0.389 0.000 0.794 122 P CB 1.431 32.773 31.700 -0.598 0.000 0.955 123 I N 3.177 123.472 120.570 -0.459 0.000 2.406 123 I HA 0.323 4.497 4.170 0.007 0.000 0.290 123 I C -0.286 175.604 176.117 -0.380 0.000 0.999 123 I CA -0.911 60.191 61.300 -0.331 0.000 1.124 123 I CB 1.038 38.954 38.000 -0.140 0.000 1.289 123 I HN 0.294 nan 8.210 nan 0.000 0.441 124 Y N 3.159 123.446 120.300 -0.023 0.000 2.487 124 Y HA 0.391 4.945 4.550 0.007 0.000 0.337 124 Y C 0.650 176.544 175.900 -0.009 0.000 1.076 124 Y CA -0.880 57.208 58.100 -0.020 0.000 1.115 124 Y CB 1.662 40.113 38.460 -0.015 0.000 1.235 124 Y HN 0.437 nan 8.280 nan 0.000 0.468 125 S N 1.325 117.121 115.700 0.160 0.000 2.548 125 S HA 0.144 4.618 4.470 0.007 0.000 0.277 125 S C 0.671 175.317 174.600 0.078 0.000 1.315 125 S CA -0.549 57.706 58.200 0.091 0.000 1.050 125 S CB 0.337 63.576 63.200 0.065 0.000 0.918 125 S HN 0.653 nan 8.310 nan 0.000 0.497 126 L N 4.791 126.046 121.223 0.053 0.000 2.465 126 L HA 0.148 4.492 4.340 0.007 0.000 0.224 126 L C 2.085 178.967 176.870 0.021 0.000 1.145 126 L CA 1.448 56.307 54.840 0.032 0.000 0.834 126 L CB -0.792 41.282 42.059 0.024 0.000 0.944 126 L HN 0.772 nan 8.230 nan 0.000 0.451 127 E N -0.189 120.026 120.200 0.025 0.000 2.076 127 E HA -0.104 4.250 4.350 0.007 0.000 0.190 127 E C 0.869 177.479 176.600 0.016 0.000 0.979 127 E CA 1.194 57.605 56.400 0.018 0.000 0.807 127 E CB 0.071 29.783 29.700 0.019 0.000 0.761 127 E HN 0.581 nan 8.360 nan 0.000 0.454 128 N N -2.027 116.688 118.700 0.024 0.000 2.116 128 N HA 0.121 4.865 4.740 0.007 0.000 0.230 128 N C 0.846 176.369 175.510 0.022 0.000 1.326 128 N CA 0.459 53.522 53.050 0.021 0.000 0.867 128 N CB 0.819 39.322 38.487 0.027 0.000 1.174 128 N HN 0.134 nan 8.380 nan 0.000 0.506 129 G N -0.110 108.704 108.800 0.024 0.000 2.189 129 G HA2 -0.309 3.656 3.960 0.007 0.000 0.267 129 G HA3 -0.309 3.656 3.960 0.007 0.000 0.267 129 G C -0.383 174.558 174.900 0.069 0.000 0.975 129 G CA 0.495 45.594 45.100 -0.003 0.000 0.644 129 G HN 0.376 nan 8.290 nan 0.000 0.537 130 E N 0.170 120.439 120.200 0.114 0.000 2.366 130 E HA 0.352 4.706 4.350 0.007 0.000 0.266 130 E C 0.842 177.576 176.600 0.223 0.000 1.051 130 E CA -0.764 55.732 56.400 0.159 0.000 0.884 130 E CB 0.618 30.385 29.700 0.112 0.000 1.006 130 E HN 0.480 nan 8.360 nan 0.000 0.417 131 R N 2.003 122.621 120.500 0.196 0.000 2.449 131 R HA 0.052 4.396 4.340 0.007 0.000 0.296 131 R C 0.688 176.942 176.300 -0.076 0.000 1.047 131 R CA 0.050 56.116 56.100 -0.057 0.000 1.018 131 R CB 0.068 30.195 30.300 -0.289 0.000 0.962 131 R HN 0.456 nan 8.270 nan 0.000 0.428 132 I N 0.866 121.373 120.570 -0.105 0.000 4.154 132 I HA 0.194 4.368 4.170 0.007 0.000 0.334 132 I C 0.014 176.106 176.117 -0.041 0.000 1.371 132 I CA -0.271 61.017 61.300 -0.021 0.000 1.110 132 I CB 0.348 38.354 38.000 0.010 0.000 1.085 132 I HN 0.456 nan 8.210 nan 0.000 0.398 133 N N 0.631 119.241 118.700 -0.149 0.000 2.699 133 N HA 0.093 4.837 4.740 0.007 0.000 0.317 133 N C -0.463 174.977 175.510 -0.116 0.000 1.661 133 N CA -0.347 52.644 53.050 -0.099 0.000 0.979 133 N CB -0.585 37.845 38.487 -0.096 0.000 1.329 133 N HN 0.271 nan 8.380 nan 0.000 0.497 134 H N 0.138 119.188 119.070 -0.033 0.000 2.871 134 H HA 0.156 4.716 4.556 0.007 0.000 0.355 134 H C 1.165 176.478 175.328 -0.024 0.000 1.092 134 H CA 0.700 56.730 56.048 -0.031 0.000 1.420 134 H CB 0.834 30.586 29.762 -0.018 0.000 1.400 134 H HN 0.439 nan 8.280 nan 0.000 0.604 135 G N 1.763 110.623 108.800 0.100 0.000 2.690 135 G HA2 0.217 4.181 3.960 0.007 0.000 0.239 135 G HA3 0.217 4.181 3.960 0.007 0.000 0.239 135 G C -0.371 174.561 174.900 0.053 0.000 1.233 135 G CA -0.150 44.978 45.100 0.048 0.000 0.847 135 G HN 0.514 nan 8.290 nan 0.000 0.588 136 K N 0.075 120.495 120.400 0.034 0.000 2.542 136 K HA 0.213 4.537 4.320 0.007 0.000 0.259 136 K C -1.304 175.310 176.600 0.023 0.000 0.932 136 K CA -0.847 55.457 56.287 0.029 0.000 0.820 136 K CB 2.022 34.541 32.500 0.032 0.000 1.345 136 K HN 0.418 nan 8.250 nan 0.000 0.432 137 D N 0.980 121.392 120.400 0.021 0.000 2.390 137 D HA 0.105 4.749 4.640 0.007 0.000 0.236 137 D C -0.476 175.838 176.300 0.024 0.000 1.189 137 D CA 0.134 54.147 54.000 0.021 0.000 0.887 137 D CB 0.804 41.615 40.800 0.018 0.000 1.198 137 D HN 0.006 nan 8.370 nan 0.000 0.444 138 V N 2.326 122.255 119.914 0.026 0.000 2.495 138 V HA 0.436 4.560 4.120 0.007 0.000 0.298 138 V C 0.154 176.266 176.094 0.031 0.000 1.031 138 V CA -0.686 61.631 62.300 0.028 0.000 0.871 138 V CB 1.593 33.431 31.823 0.026 0.000 0.988 138 V HN 0.334 nan 8.190 nan 0.000 0.432 139 I N 5.685 126.277 120.570 0.036 0.000 2.439 139 I HA 0.481 4.655 4.170 0.007 0.000 0.285 139 I C -0.792 175.352 176.117 0.047 0.000 1.021 139 I CA -0.296 61.027 61.300 0.039 0.000 1.091 139 I CB 1.917 39.941 38.000 0.040 0.000 1.242 139 I HN 0.424 nan 8.210 nan 0.000 0.439 140 I N 5.548 126.144 120.570 0.042 0.000 2.312 140 I HA 0.353 4.527 4.170 0.007 0.000 0.290 140 I C 1.075 177.229 176.117 0.062 0.000 1.008 140 I CA -0.227 61.099 61.300 0.045 0.000 1.226 140 I CB 1.464 39.477 38.000 0.021 0.000 1.371 140 I HN 0.622 nan 8.210 nan 0.000 0.468 141 G N 5.428 114.275 108.800 0.078 0.000 2.583 141 G HA2 0.080 4.044 3.960 0.007 0.000 0.275 141 G HA3 0.080 4.044 3.960 0.007 0.000 0.275 141 G C 0.087 175.064 174.900 0.129 0.000 1.342 141 G CA -0.567 44.592 45.100 0.099 0.000 1.030 141 G HN 0.595 nan 8.290 nan 0.000 0.520 142 N N -0.368 118.429 118.700 0.161 0.000 2.518 142 N HA 0.105 4.849 4.740 0.007 0.000 0.266 142 N C 0.302 175.981 175.510 0.281 0.000 1.196 142 N CA 0.216 53.398 53.050 0.222 0.000 0.947 142 N CB 0.417 39.055 38.487 0.252 0.000 1.098 142 N HN 0.747 nan 8.380 nan 0.000 0.450 143 H N -1.111 118.061 119.070 0.170 0.000 2.750 143 H HA -0.152 4.408 4.556 0.006 0.000 0.327 143 H C -1.419 174.155 175.328 0.410 0.000 1.199 143 H CA 0.183 56.322 56.048 0.153 0.000 1.149 143 H CB -1.266 28.271 29.762 -0.374 0.000 1.543 143 H HN 0.188 nan 8.280 nan 0.000 0.427 144 V N 2.036 122.146 119.914 0.327 0.000 2.435 144 V HA 0.231 4.355 4.120 0.007 0.000 0.290 144 V C -0.038 176.080 176.094 0.040 0.000 1.030 144 V CA -0.310 62.118 62.300 0.212 0.000 0.881 144 V CB 1.295 33.172 31.823 0.091 0.000 0.983 144 V HN 0.543 nan 8.190 nan 0.000 0.445 145 W N 7.201 128.174 121.300 -0.546 0.000 2.361 145 W HA 0.631 5.296 4.660 0.009 0.000 0.314 145 W C -1.361 174.860 176.519 -0.498 0.000 1.041 145 W CA -1.701 55.118 57.345 -0.877 0.000 1.241 145 W CB 0.932 29.338 29.460 -1.756 0.000 1.279 145 W HN 0.380 nan 8.180 nan 0.000 0.436 146 L N 7.501 128.703 121.223 -0.035 0.000 2.272 146 L HA 0.510 4.854 4.340 0.007 0.000 0.289 146 L C 1.260 178.064 176.870 -0.110 0.000 1.032 146 L CA -0.736 54.019 54.840 -0.141 0.000 0.810 146 L CB 0.680 42.696 42.059 -0.073 0.000 1.205 146 L HN 0.613 nan 8.230 nan 0.000 0.422 147 G N 3.260 111.860 108.800 -0.334 0.000 2.631 147 G HA2 0.210 4.174 3.960 0.007 0.000 0.271 147 G HA3 0.210 4.174 3.960 0.007 0.000 0.271 147 G C 0.058 174.905 174.900 -0.089 0.000 1.302 147 G CA -0.638 44.324 45.100 -0.230 0.000 1.002 147 G HN 0.577 nan 8.290 nan 0.000 0.519 148 R N -0.364 120.091 120.500 -0.076 0.000 2.623 148 R HA 0.023 4.367 4.340 0.007 0.000 0.271 148 R C 0.201 176.353 176.300 -0.247 0.000 1.043 148 R CA 0.610 56.651 56.100 -0.098 0.000 1.083 148 R CB -0.028 30.218 30.300 -0.089 0.000 0.974 148 R HN 0.720 nan 8.270 nan 0.000 0.436 149 N N -0.612 117.968 118.700 -0.200 0.000 2.725 149 N HA -0.180 4.564 4.740 0.007 0.000 0.251 149 N C -1.176 174.226 175.510 -0.180 0.000 1.031 149 N CA 0.211 53.110 53.050 -0.252 0.000 0.720 149 N CB -0.804 37.367 38.487 -0.528 0.000 0.930 149 N HN 0.153 nan 8.380 nan 0.000 0.543 150 V N 0.273 120.141 119.914 -0.076 0.000 2.481 150 V HA 0.424 4.548 4.120 0.007 0.000 0.286 150 V C 0.779 176.875 176.094 0.003 0.000 1.042 150 V CA -0.141 62.134 62.300 -0.041 0.000 0.928 150 V CB 1.945 33.738 31.823 -0.050 0.000 0.986 150 V HN 0.188 nan 8.190 nan 0.000 0.462 151 T N 6.110 120.657 114.554 -0.013 0.000 2.792 151 T HA 0.576 4.930 4.350 0.007 0.000 0.280 151 T C -0.574 174.106 174.700 -0.032 0.000 0.990 151 T CA -0.267 61.822 62.100 -0.019 0.000 0.960 151 T CB 0.777 69.618 68.868 -0.046 0.000 0.939 151 T HN 0.271 nan 8.240 nan 0.000 0.439 152 I N 4.860 125.419 120.570 -0.018 0.000 2.382 152 I HA 0.446 4.620 4.170 0.007 0.000 0.286 152 I C -0.003 176.087 176.117 -0.046 0.000 1.002 152 I CA -0.687 60.599 61.300 -0.023 0.000 1.135 152 I CB 0.982 38.985 38.000 0.005 0.000 1.288 152 I HN 0.498 nan 8.210 nan 0.000 0.448 153 L N 4.981 126.150 121.223 -0.091 0.000 2.421 153 L HA 0.531 4.875 4.340 0.007 0.000 0.267 153 L C 0.714 177.556 176.870 -0.046 0.000 1.036 153 L CA -1.175 53.596 54.840 -0.114 0.000 0.829 153 L CB 0.793 42.685 42.059 -0.278 0.000 1.437 153 L HN 0.519 nan 8.230 nan 0.000 0.488 154 K N -0.096 120.285 120.400 -0.033 0.000 2.414 154 K HA 0.283 4.607 4.320 0.007 0.000 0.272 154 K C 0.721 177.334 176.600 0.021 0.000 0.993 154 K CA 0.305 56.594 56.287 0.003 0.000 0.964 154 K CB 0.335 32.840 32.500 0.009 0.000 0.925 154 K HN 0.760 nan 8.250 nan 0.000 0.487 155 G N 0.826 109.642 108.800 0.025 0.000 2.212 155 G HA2 -0.264 3.700 3.960 0.007 0.000 0.266 155 G HA3 -0.264 3.700 3.960 0.007 0.000 0.266 155 G C 0.017 174.937 174.900 0.033 0.000 0.978 155 G CA 0.139 45.257 45.100 0.030 0.000 0.632 155 G HN 0.517 nan 8.290 nan 0.000 0.537 156 V N 1.340 121.277 119.914 0.038 0.000 2.470 156 V HA 0.385 4.509 4.120 0.007 0.000 0.276 156 V C 0.864 176.995 176.094 0.062 0.000 1.040 156 V CA -0.150 62.184 62.300 0.056 0.000 1.008 156 V CB 0.997 32.858 31.823 0.064 0.000 0.990 156 V HN 0.434 nan 8.190 nan 0.000 0.477 157 C N 6.956 126.300 119.300 0.073 0.000 2.303 157 C HA 0.601 5.065 4.460 0.007 0.000 0.326 157 C C 0.184 175.246 174.990 0.120 0.000 1.285 157 C CA -0.857 58.208 59.018 0.079 0.000 1.675 157 C CB 0.003 27.780 27.740 0.063 0.000 2.289 157 C HN 0.694 nan 8.230 nan 0.000 0.512 158 I N 5.289 125.922 120.570 0.104 0.000 2.339 158 I HA 0.314 4.488 4.170 0.007 0.000 0.290 158 I C -2.124 174.052 176.117 0.098 0.000 0.994 158 I CA -1.717 59.649 61.300 0.111 0.000 1.191 158 I CB 1.514 39.556 38.000 0.069 0.000 1.343 158 I HN 0.332 nan 8.210 nan 0.000 0.458 159 P HA 0.075 nan 4.420 nan 0.000 0.273 159 P C -0.790 176.571 177.300 0.101 0.000 1.250 159 P CA -0.433 62.727 63.100 0.101 0.000 0.793 159 P CB 0.358 32.121 31.700 0.104 0.000 1.011 160 N N 1.600 120.369 118.700 0.116 0.000 2.395 160 N HA -0.046 4.698 4.740 0.007 0.000 0.246 160 N C 0.408 175.979 175.510 0.102 0.000 1.246 160 N CA 0.536 53.670 53.050 0.140 0.000 0.879 160 N CB -0.853 37.748 38.487 0.190 0.000 1.098 160 N HN 0.486 nan 8.380 nan 0.000 0.444 161 N N -0.279 118.460 118.700 0.065 0.000 2.671 161 N HA -0.183 4.561 4.740 0.007 0.000 0.261 161 N C -1.923 173.674 175.510 0.144 0.000 1.053 161 N CA 0.358 53.412 53.050 0.007 0.000 0.732 161 N CB -0.805 37.540 38.487 -0.237 0.000 0.887 161 N HN 0.257 nan 8.380 nan 0.000 0.546 162 V N 1.080 121.119 119.914 0.208 0.000 2.789 162 V HA 0.590 4.715 4.120 0.007 0.000 0.311 162 V C 0.060 176.172 176.094 0.030 0.000 1.073 162 V CA -0.892 61.462 62.300 0.090 0.000 0.921 162 V CB 2.328 34.153 31.823 0.003 0.000 1.009 162 V HN 0.079 nan 8.190 nan 0.000 0.426 163 V N 4.596 124.450 119.914 -0.101 0.000 2.398 163 V HA 0.500 4.624 4.120 0.007 0.000 0.286 163 V C -0.269 175.598 176.094 -0.379 0.000 1.026 163 V CA -0.628 61.458 62.300 -0.357 0.000 0.868 163 V CB 1.822 33.382 31.823 -0.439 0.000 0.982 163 V HN 0.588 nan 8.190 nan 0.000 0.443 164 V N 3.929 123.581 119.914 -0.437 0.000 2.370 164 V HA 0.582 4.706 4.120 0.007 0.000 0.283 164 V C 0.944 176.798 176.094 -0.400 0.000 1.023 164 V CA -0.402 61.688 62.300 -0.351 0.000 0.857 164 V CB 1.468 33.143 31.823 -0.247 0.000 0.985 164 V HN 0.983 nan 8.190 nan 0.000 0.443 165 G N 3.267 111.878 108.800 -0.315 0.000 2.491 165 G HA2 0.324 4.288 3.960 0.007 0.000 0.242 165 G HA3 0.324 4.288 3.960 0.007 0.000 0.242 165 G C 0.485 175.273 174.900 -0.186 0.000 1.266 165 G CA 0.198 45.133 45.100 -0.275 0.000 0.844 165 G HN 0.983 nan 8.290 nan 0.000 0.571 166 S N 0.959 116.569 115.700 -0.150 0.000 2.558 166 S HA 0.022 4.496 4.470 0.007 0.000 0.288 166 S C 0.860 175.504 174.600 0.073 0.000 1.318 166 S CA 0.530 58.686 58.200 -0.074 0.000 1.056 166 S CB 0.007 63.204 63.200 -0.005 0.000 0.853 166 S HN 0.935 nan 8.310 nan 0.000 0.505 167 H N -0.734 118.306 119.070 -0.049 0.000 3.047 167 H HA -0.128 4.432 4.556 0.007 0.000 0.263 167 H C -0.157 175.155 175.328 -0.027 0.000 1.168 167 H CA 1.169 57.200 56.048 -0.029 0.000 1.152 167 H CB -2.603 27.145 29.762 -0.023 0.000 1.278 167 H HN 0.766 nan 8.280 nan 0.000 0.339 168 T N 1.720 116.294 114.554 0.034 0.000 2.869 168 T HA 0.402 4.756 4.350 0.007 0.000 0.295 168 T C 0.857 175.567 174.700 0.017 0.000 0.987 168 T CA -0.450 61.662 62.100 0.019 0.000 1.109 168 T CB 2.300 71.149 68.868 -0.031 0.000 0.932 168 T HN 0.031 nan 8.240 nan 0.000 0.518 169 V N 5.135 125.077 119.914 0.046 0.000 2.370 169 V HA 0.352 4.476 4.120 0.007 0.000 0.279 169 V C 0.044 176.182 176.094 0.073 0.000 1.029 169 V CA -0.765 61.553 62.300 0.030 0.000 0.870 169 V CB 0.976 32.828 31.823 0.048 0.000 0.984 169 V HN 0.700 nan 8.190 nan 0.000 0.451 170 L N 5.093 126.339 121.223 0.038 0.000 2.272 170 L HA 0.408 4.752 4.340 0.007 0.000 0.289 170 L C 0.048 176.951 176.870 0.054 0.000 1.032 170 L CA -0.310 54.605 54.840 0.125 0.000 0.810 170 L CB 1.045 43.191 42.059 0.145 0.000 1.205 170 L HN 0.646 nan 8.230 nan 0.000 0.422 171 Y N 1.833 122.177 120.300 0.074 0.000 2.507 171 Y HA 0.216 4.770 4.550 0.007 0.000 0.263 171 Y C 0.696 176.602 175.900 0.011 0.000 1.093 171 Y CA 0.233 58.354 58.100 0.035 0.000 1.285 171 Y CB 0.835 39.306 38.460 0.019 0.000 1.115 171 Y HN 0.441 nan 8.280 nan 0.000 0.533 172 K N -0.570 119.919 120.400 0.149 0.000 2.395 172 K HA 0.463 4.787 4.320 0.007 0.000 0.247 172 K C -0.494 176.070 176.600 -0.060 0.000 0.973 172 K CA -0.780 55.505 56.287 -0.003 0.000 0.828 172 K CB 2.171 34.594 32.500 -0.128 0.000 1.272 172 K HN -0.245 nan 8.250 nan 0.000 0.439 173 S N 0.975 116.621 115.700 -0.090 0.000 2.585 173 S HA 0.381 4.855 4.470 0.007 0.000 0.273 173 S C -0.594 173.853 174.600 -0.255 0.000 1.339 173 S CA -0.288 57.887 58.200 -0.042 0.000 1.028 173 S CB 0.132 63.328 63.200 -0.007 0.000 0.906 173 S HN 0.267 nan 8.310 nan 0.000 0.528 174 F N 0.649 120.615 119.950 0.025 0.000 2.579 174 F HA 0.497 5.028 4.527 0.007 0.000 0.324 174 F C 1.298 177.113 175.800 0.025 0.000 1.058 174 F CA -0.769 57.245 58.000 0.024 0.000 0.944 174 F CB 1.571 40.584 39.000 0.021 0.000 1.245 174 F HN 0.420 nan 8.300 nan 0.000 0.477 175 K N -0.026 120.494 120.400 0.199 0.000 2.435 175 K HA 0.069 4.393 4.320 0.007 0.000 0.199 175 K C -0.106 176.567 176.600 0.122 0.000 1.153 175 K CA 0.089 56.450 56.287 0.124 0.000 0.974 175 K CB 0.710 33.255 32.500 0.074 0.000 0.997 175 K HN 0.653 nan 8.250 nan 0.000 0.547 176 E N 3.702 123.989 120.200 0.145 0.000 2.223 176 E HA 0.099 4.453 4.350 0.007 0.000 0.282 176 E C -2.358 174.296 176.600 0.089 0.000 1.046 176 E CA -2.089 54.374 56.400 0.106 0.000 0.857 176 E CB 0.912 30.673 29.700 0.101 0.000 1.055 176 E HN -0.109 nan 8.360 nan 0.000 0.409 177 P HA 0.188 nan 4.420 nan 0.000 0.279 177 P C -0.974 176.364 177.300 0.064 0.000 1.276 177 P CA -0.377 62.769 63.100 0.076 0.000 0.801 177 P CB 0.519 32.273 31.700 0.090 0.000 1.127 178 N N -3.216 115.521 118.700 0.062 0.000 2.780 178 N HA -0.125 4.619 4.740 0.007 0.000 0.248 178 N C 0.022 175.560 175.510 0.047 0.000 1.102 178 N CA 0.948 54.033 53.050 0.059 0.000 0.697 178 N CB -2.457 36.069 38.487 0.066 0.000 1.028 178 N HN 0.777 nan 8.380 nan 0.000 0.554 179 C N -3.544 115.773 119.300 0.029 0.000 3.213 179 C HA 0.863 5.327 4.460 0.007 0.000 0.319 179 C C 0.215 175.174 174.990 -0.052 0.000 1.386 179 C CA -0.898 58.114 59.018 -0.009 0.000 1.494 179 C CB 1.872 29.597 27.740 -0.025 0.000 1.905 179 C HN 0.046 nan 8.230 nan 0.000 0.456 180 V N 1.777 121.639 119.914 -0.088 0.000 2.435 180 V HA 0.534 4.658 4.120 0.007 0.000 0.290 180 V C -0.192 175.783 176.094 -0.197 0.000 1.030 180 V CA -0.176 62.033 62.300 -0.152 0.000 0.881 180 V CB 1.266 33.005 31.823 -0.140 0.000 0.983 180 V HN 0.769 nan 8.190 nan 0.000 0.445 181 I N 4.005 124.411 120.570 -0.272 0.000 2.406 181 I HA 0.859 5.033 4.170 0.007 0.000 0.290 181 I C 0.152 176.125 176.117 -0.240 0.000 0.999 181 I CA -0.223 60.877 61.300 -0.334 0.000 1.124 181 I CB 1.803 39.457 38.000 -0.577 0.000 1.289 181 I HN 0.791 nan 8.210 nan 0.000 0.441 182 A N 4.195 126.919 122.820 -0.161 0.000 2.586 182 A HA 0.947 5.271 4.320 0.007 0.000 0.290 182 A C -0.341 177.216 177.584 -0.045 0.000 1.086 182 A CA -0.085 51.889 52.037 -0.105 0.000 0.665 182 A CB 1.316 20.250 19.000 -0.110 0.000 1.279 182 A HN 1.279 nan 8.150 nan 0.000 0.423 183 G N -0.880 107.908 108.800 -0.020 0.000 2.566 183 G HA2 0.457 4.421 3.960 0.007 0.000 0.599 183 G HA3 0.457 4.421 3.960 0.007 0.000 0.599 183 G C -0.150 174.771 174.900 0.035 0.000 1.292 183 G CA 0.415 45.519 45.100 0.006 0.000 0.922 183 G HN 2.288 nan 8.290 nan 0.000 0.514 184 S N 1.058 116.780 115.700 0.038 0.000 2.571 184 S HA 0.681 5.155 4.470 0.007 0.000 0.238 184 S C -1.930 172.694 174.600 0.041 0.000 1.153 184 S CA -0.030 58.202 58.200 0.053 0.000 1.141 184 S CB 0.911 64.140 63.200 0.048 0.000 1.133 184 S HN 0.919 nan 8.310 nan 0.000 0.464 185 P HA 0.557 nan 4.420 nan 0.000 0.278 185 P C -0.573 176.789 177.300 0.103 0.000 1.258 185 P CA -0.661 62.486 63.100 0.079 0.000 0.811 185 P CB 0.599 32.335 31.700 0.060 0.000 1.063 186 A N 1.982 124.896 122.820 0.156 0.000 2.537 186 A HA 0.329 4.653 4.320 0.007 0.000 0.260 186 A C 0.536 178.280 177.584 0.266 0.000 1.082 186 A CA 0.167 52.314 52.037 0.183 0.000 0.765 186 A CB -0.748 18.409 19.000 0.261 0.000 1.019 186 A HN 0.611 nan 8.150 nan 0.000 0.507 187 K N 2.676 123.154 120.400 0.130 0.000 2.482 187 K HA 0.682 5.006 4.320 0.007 0.000 0.257 187 K C -1.073 175.531 176.600 0.006 0.000 0.969 187 K CA -0.918 55.463 56.287 0.157 0.000 0.842 187 K CB 1.366 33.933 32.500 0.112 0.000 1.359 187 K HN 0.399 nan 8.250 nan 0.000 0.441 188 I N 2.629 123.219 120.570 0.033 0.000 2.668 188 I HA -0.093 4.081 4.170 0.007 0.000 0.285 188 I C 1.056 177.157 176.117 -0.026 0.000 1.168 188 I CA -0.149 61.123 61.300 -0.047 0.000 1.424 188 I CB 0.898 38.909 38.000 0.018 0.000 1.377 188 I HN 0.615 nan 8.210 nan 0.000 0.560 189 V N 2.138 122.019 119.914 -0.055 0.000 3.604 189 V HA 0.369 4.493 4.120 0.007 0.000 0.277 189 V C 0.162 176.236 176.094 -0.033 0.000 1.399 189 V CA 0.089 62.367 62.300 -0.038 0.000 1.034 189 V CB 0.045 31.837 31.823 -0.051 0.000 0.824 189 V HN 0.725 nan 8.190 nan 0.000 0.439 190 K N 0.656 121.033 120.400 -0.038 0.000 2.550 190 K HA 0.560 4.884 4.320 0.007 0.000 0.252 190 K C -1.190 175.401 176.600 -0.015 0.000 0.943 190 K CA -0.186 56.088 56.287 -0.023 0.000 0.806 190 K CB 2.361 34.844 32.500 -0.028 0.000 1.289 190 K HN 0.412 nan 8.250 nan 0.000 0.435 191 E N 1.954 122.155 120.200 0.002 0.000 2.263 191 E HA 0.406 4.760 4.350 0.007 0.000 0.264 191 E C -0.719 175.894 176.600 0.021 0.000 0.923 191 E CA -0.926 55.482 56.400 0.013 0.000 0.802 191 E CB 1.288 31.000 29.700 0.020 0.000 1.228 191 E HN 0.699 nan 8.360 nan 0.000 0.417 192 N N 0.995 119.713 118.700 0.030 0.000 2.771 192 N HA -0.174 4.570 4.740 0.007 0.000 0.249 192 N C -1.113 174.417 175.510 0.034 0.000 1.069 192 N CA 0.570 53.642 53.050 0.035 0.000 0.688 192 N CB -0.998 37.507 38.487 0.030 0.000 0.928 192 N HN 0.370 nan 8.380 nan 0.000 0.551 193 I N -3.623 116.973 120.570 0.043 0.000 3.239 193 I HA 0.847 5.021 4.170 0.007 0.000 0.314 193 I C -0.376 175.778 176.117 0.062 0.000 1.126 193 I CA -1.078 60.251 61.300 0.049 0.000 0.973 193 I CB 2.006 40.042 38.000 0.060 0.000 1.252 193 I HN -0.202 nan 8.210 nan 0.000 0.463 194 V N 3.406 123.360 119.914 0.066 0.000 2.851 194 V HA 0.612 4.736 4.120 0.007 0.000 0.307 194 V C -1.619 174.551 176.094 0.127 0.000 1.129 194 V CA -0.323 62.000 62.300 0.039 0.000 0.932 194 V CB 1.908 33.726 31.823 -0.008 0.000 1.024 194 V HN 1.014 nan 8.190 nan 0.000 0.426 195 W N 5.307 126.683 121.300 0.126 0.000 2.509 195 W HA 0.924 5.587 4.660 0.006 0.000 0.351 195 W C -0.336 176.291 176.519 0.179 0.000 1.107 195 W CA -0.457 56.983 57.345 0.160 0.000 1.264 195 W CB 1.604 31.221 29.460 0.261 0.000 1.312 195 W HN 0.907 nan 8.180 nan 0.000 0.608 196 G N 1.109 110.113 108.800 0.339 0.000 2.733 196 G HA2 0.419 4.383 3.960 0.007 0.000 0.288 196 G HA3 0.419 4.383 3.960 0.007 0.000 0.288 196 G C -0.065 174.972 174.900 0.230 0.000 1.373 196 G CA -0.975 44.200 45.100 0.126 0.000 0.895 196 G HN 0.540 nan 8.290 nan 0.000 0.479 197 R N -0.736 119.835 120.500 0.119 0.000 2.189 197 R HA 0.138 4.482 4.340 0.007 0.000 0.203 197 R C 0.183 176.473 176.300 -0.017 0.000 1.012 197 R CA 0.577 56.703 56.100 0.043 0.000 1.015 197 R CB 0.184 30.520 30.300 0.060 0.000 0.938 197 R HN 0.247 nan 8.270 nan 0.000 0.472 198 K N 0.847 121.237 120.400 -0.017 0.000 2.293 198 K HA 0.260 4.584 4.320 0.007 0.000 0.267 198 K C 0.401 176.913 176.600 -0.146 0.000 1.010 198 K CA -0.159 56.072 56.287 -0.093 0.000 0.875 198 K CB 1.680 34.010 32.500 -0.284 0.000 1.106 198 K HN -0.064 nan 8.250 nan 0.000 0.450 199 M N 1.645 121.217 119.600 -0.048 0.000 2.394 199 M HA -0.106 4.378 4.480 0.007 0.000 0.264 199 M C 1.481 177.764 176.300 -0.028 0.000 1.073 199 M CA 1.475 56.767 55.300 -0.014 0.000 1.111 199 M CB -0.149 32.470 32.600 0.032 0.000 1.401 199 M HN 0.704 nan 8.290 nan 0.000 0.448 200 Y N -1.271 118.982 120.300 -0.078 0.000 2.439 200 Y HA 0.022 4.575 4.550 0.005 0.000 0.292 200 Y C 0.878 176.725 175.900 -0.088 0.000 1.130 200 Y CA 0.230 58.269 58.100 -0.101 0.000 1.254 200 Y CB -1.121 37.250 38.460 -0.149 0.000 1.000 200 Y HN 0.096 nan 8.280 nan 0.000 0.554 201 H N 1.515 120.256 119.070 -0.550 0.000 2.928 201 H HA 0.068 4.627 4.556 0.005 0.000 0.338 201 H C 1.207 176.477 175.328 -0.098 0.000 1.047 201 H CA 0.518 56.379 56.048 -0.311 0.000 1.435 201 H CB 1.533 31.081 29.762 -0.357 0.000 1.428 201 H HN 0.359 nan 8.280 nan 0.000 0.590 202 S N 1.733 117.508 115.700 0.125 0.000 2.371 202 S HA -0.046 4.428 4.470 0.007 0.000 0.224 202 S C 1.104 175.731 174.600 0.046 0.000 1.029 202 S CA 1.362 59.609 58.200 0.079 0.000 0.978 202 S CB 0.157 63.408 63.200 0.084 0.000 0.833 202 S HN 0.865 nan 8.310 nan 0.000 0.466 203 T N -1.344 113.225 114.554 0.025 0.000 2.841 203 T HA 0.478 4.832 4.350 0.007 0.000 0.296 203 T C 0.909 175.525 174.700 -0.140 0.000 1.166 203 T CA -0.721 61.358 62.100 -0.035 0.000 1.007 203 T CB 1.210 70.108 68.868 0.049 0.000 1.253 203 T HN 0.118 nan 8.240 nan 0.000 0.511 204 M N 0.069 119.484 119.600 -0.309 0.000 2.279 204 M HA 0.007 4.491 4.480 0.007 0.000 0.264 204 M C 1.223 177.308 176.300 -0.357 0.000 1.062 204 M CA 1.483 56.559 55.300 -0.374 0.000 1.099 204 M CB -1.066 31.225 32.600 -0.515 0.000 1.394 204 M HN 0.710 nan 8.290 nan 0.000 0.426 205 Y N 1.456 121.642 120.300 -0.190 0.000 2.497 205 Y HA -0.076 4.477 4.550 0.006 0.000 0.292 205 Y C 1.808 177.644 175.900 -0.107 0.000 1.137 205 Y CA 0.738 58.770 58.100 -0.114 0.000 1.285 205 Y CB -0.427 37.962 38.460 -0.119 0.000 0.991 205 Y HN 0.388 nan 8.280 nan 0.000 0.556 206 D N -0.269 120.079 120.400 -0.087 0.000 2.355 206 D HA -0.078 4.566 4.640 0.007 0.000 0.218 206 D C -0.054 175.864 176.300 -0.636 0.000 1.004 206 D CA 0.741 54.581 54.000 -0.268 0.000 0.880 206 D CB 0.077 40.736 40.800 -0.234 0.000 0.911 206 D HN 0.262 nan 8.370 nan 0.000 0.528 207 D N 0.219 120.347 120.400 -0.453 0.000 2.460 207 D HA 0.146 4.790 4.640 0.007 0.000 0.232 207 D C -1.884 174.340 176.300 -0.126 0.000 1.079 207 D CA -2.291 51.482 54.000 -0.379 0.000 0.864 207 D CB 2.005 42.652 40.800 -0.254 0.000 1.048 207 D HN -0.183 nan 8.370 nan 0.000 0.523 208 P HA -0.111 nan 4.420 nan 0.000 0.219 208 P C 1.263 178.525 177.300 -0.064 0.000 1.146 208 P CA 1.205 64.279 63.100 -0.044 0.000 0.808 208 P CB 0.021 31.706 31.700 -0.024 0.000 0.779 209 T N -3.552 110.967 114.554 -0.057 0.000 3.051 209 T HA -0.027 4.327 4.350 0.007 0.000 0.269 209 T C 1.436 176.068 174.700 -0.114 0.000 1.127 209 T CA 0.808 62.863 62.100 -0.075 0.000 1.107 209 T CB -1.000 67.846 68.868 -0.036 0.000 0.898 209 T HN 0.093 nan 8.240 nan 0.000 0.517 210 L N 0.158 121.337 121.223 -0.074 0.000 2.616 210 L HA 0.287 4.632 4.340 0.007 0.000 0.229 210 L C 2.275 179.053 176.870 -0.155 0.000 1.110 210 L CA -0.084 54.757 54.840 0.001 0.000 0.884 210 L CB -0.563 41.541 42.059 0.075 0.000 1.115 210 L HN 0.284 nan 8.230 nan 0.000 0.481 211 N N 1.604 120.127 118.700 -0.296 0.000 2.049 211 N HA -0.299 4.446 4.740 0.007 0.000 0.198 211 N C 1.563 176.603 175.510 -0.783 0.000 1.030 211 N CA 2.071 54.731 53.050 -0.650 0.000 0.870 211 N CB -0.174 38.106 38.487 -0.345 0.000 1.045 211 N HN 0.563 nan 8.380 nan 0.000 0.434 212 E N 0.590 120.396 120.200 -0.657 0.000 2.333 212 E HA -0.157 4.197 4.350 0.007 0.000 0.198 212 E C 0.957 177.134 176.600 -0.706 0.000 1.007 212 E CA 1.018 57.000 56.400 -0.697 0.000 0.845 212 E CB -0.338 28.893 29.700 -0.782 0.000 0.766 212 E HN 0.491 nan 8.360 nan 0.000 0.507 213 F N -0.433 119.320 119.950 -0.328 0.000 2.746 213 F HA 0.134 4.665 4.527 0.006 0.000 0.297 213 F C 1.137 176.894 175.800 -0.071 0.000 1.113 213 F CA -0.072 57.818 58.000 -0.184 0.000 1.367 213 F CB 0.352 39.238 39.000 -0.190 0.000 1.111 213 F HN 0.153 nan 8.300 nan 0.000 0.590 214 Y N -1.802 118.512 120.300 0.023 0.000 2.448 214 Y HA 0.543 5.097 4.550 0.007 0.000 0.257 214 Y C 0.247 176.154 175.900 0.010 0.000 1.089 214 Y CA -1.350 56.760 58.100 0.016 0.000 1.245 214 Y CB -0.344 38.106 38.460 -0.017 0.000 1.282 214 Y HN -0.223 nan 8.280 nan 0.000 0.529 215 K N 0.000 120.172 120.400 -0.380 0.000 2.780 215 K HA 0.000 4.324 4.320 0.007 0.000 0.191 215 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 215 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543