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 1zvf_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMFNTTPINI DKWLKENEGL LKPPVNNYCL HKGGFTVMIV GGPNERTDYH DATA SEQUENCE INPTPEWFYQ KKGSMLLKVV DETDAEPKFI DIIINEGDSY LLPGNVPHSP DATA SEQUENCE VRFADTVGIV VEQDRPGGEN DKIRWYCSHC RQVVHESELQ MLDLGTQVKE DATA SEQUENCE AILDFENDVE KRTCFHCKTL NY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.646 177.584 0.103 0.000 1.274 0 A CA 0.000 52.072 52.037 0.058 0.000 0.836 0 A CB 0.000 19.028 19.000 0.047 0.000 0.831 1 M N 0.392 120.036 119.600 0.072 0.000 2.255 1 M HA 0.740 5.220 4.480 0.001 0.000 0.336 1 M C -0.242 176.118 176.300 0.099 0.000 1.135 1 M CA -0.256 55.075 55.300 0.052 0.000 1.145 1 M CB -0.500 32.059 32.600 -0.068 0.000 1.473 1 M HN 0.525 nan 8.290 nan 0.000 0.462 2 F N 0.044 119.989 119.950 -0.009 0.000 2.575 2 F HA 0.685 5.213 4.527 0.001 0.000 0.330 2 F C -0.279 175.519 175.800 -0.003 0.000 1.056 2 F CA -1.593 56.400 58.000 -0.011 0.000 0.964 2 F CB 0.528 39.513 39.000 -0.026 0.000 1.258 2 F HN 0.738 nan 8.300 nan 0.000 0.484 3 N N -0.022 118.761 118.700 0.139 0.000 2.497 3 N HA 0.229 4.970 4.740 0.001 0.000 0.268 3 N C 0.267 175.816 175.510 0.066 0.000 1.171 3 N CA 0.450 53.532 53.050 0.055 0.000 0.948 3 N CB 0.949 39.502 38.487 0.111 0.000 1.069 3 N HN 0.877 nan 8.380 nan 0.000 0.460 4 T N -1.223 113.309 114.554 -0.038 0.000 3.182 4 T HA 0.197 4.548 4.350 0.001 0.000 0.277 4 T C -0.273 174.442 174.700 0.025 0.000 1.013 4 T CA -0.420 61.678 62.100 -0.003 0.000 0.900 4 T CB -0.431 68.380 68.868 -0.094 0.000 1.098 4 T HN 0.356 nan 8.240 nan 0.000 0.543 5 T N 4.702 119.284 114.554 0.046 0.000 2.770 5 T HA 0.533 4.884 4.350 0.001 0.000 0.297 5 T C -2.631 172.126 174.700 0.096 0.000 0.997 5 T CA -1.109 61.027 62.100 0.060 0.000 0.949 5 T CB 1.374 70.277 68.868 0.058 0.000 0.941 5 T HN 0.149 nan 8.240 nan 0.000 0.457 6 P HA 0.381 nan 4.420 nan 0.000 0.272 6 P C -0.645 176.740 177.300 0.143 0.000 1.240 6 P CA -0.496 62.672 63.100 0.113 0.000 0.791 6 P CB 0.602 32.349 31.700 0.078 0.000 0.978 7 I N 1.147 121.824 120.570 0.178 0.000 2.436 7 I HA 0.259 4.429 4.170 0.001 0.000 0.289 7 I C 0.328 176.532 176.117 0.146 0.000 1.010 7 I CA -0.727 60.670 61.300 0.163 0.000 1.098 7 I CB 1.498 39.576 38.000 0.129 0.000 1.266 7 I HN 0.278 nan 8.210 nan 0.000 0.434 8 N N 6.414 125.203 118.700 0.149 0.000 2.408 8 N HA 0.129 4.870 4.740 0.001 0.000 0.257 8 N C 0.940 176.557 175.510 0.178 0.000 1.064 8 N CA -0.373 52.761 53.050 0.140 0.000 0.952 8 N CB 1.107 39.665 38.487 0.118 0.000 1.093 8 N HN 0.516 nan 8.380 nan 0.000 0.490 9 I N 3.062 123.725 120.570 0.156 0.000 2.163 9 I HA -0.266 3.905 4.170 0.001 0.000 0.243 9 I C 1.661 177.910 176.117 0.220 0.000 1.085 9 I CA 1.190 62.595 61.300 0.176 0.000 1.347 9 I CB -0.916 37.165 38.000 0.135 0.000 1.044 9 I HN 0.572 nan 8.210 nan 0.000 0.408 10 D N 0.929 121.426 120.400 0.161 0.000 2.092 10 D HA -0.232 4.409 4.640 0.001 0.000 0.193 10 D C 2.167 178.544 176.300 0.129 0.000 0.994 10 D CA 1.366 55.445 54.000 0.132 0.000 0.828 10 D CB -0.202 40.656 40.800 0.096 0.000 0.963 10 D HN 0.364 nan 8.370 nan 0.000 0.450 11 K N -0.184 120.292 120.400 0.127 0.000 2.026 11 K HA -0.172 4.149 4.320 0.001 0.000 0.208 11 K C 2.221 178.883 176.600 0.104 0.000 1.048 11 K CA 0.936 57.279 56.287 0.095 0.000 0.929 11 K CB -0.306 32.247 32.500 0.089 0.000 0.713 11 K HN 0.151 nan 8.250 nan 0.000 0.439 12 W N 1.696 123.000 121.300 0.005 0.000 2.321 12 W HA -0.229 4.431 4.660 0.001 0.000 0.306 12 W C 1.665 178.163 176.519 -0.035 0.000 1.217 12 W CA 1.578 58.912 57.345 -0.018 0.000 1.257 12 W CB -0.242 29.214 29.460 -0.006 0.000 1.145 12 W HN 0.045 nan 8.180 nan 0.000 0.509 13 L N 0.528 121.930 121.223 0.300 0.000 2.027 13 L HA -0.232 4.109 4.340 0.001 0.000 0.206 13 L C 2.773 179.614 176.870 -0.047 0.000 1.074 13 L CA 1.613 56.549 54.840 0.160 0.000 0.745 13 L CB -0.964 41.224 42.059 0.217 0.000 0.898 13 L HN -0.117 nan 8.230 nan 0.000 0.433 14 K N 0.311 120.697 120.400 -0.023 0.000 2.152 14 K HA -0.214 4.107 4.320 0.001 0.000 0.206 14 K C 1.719 178.244 176.600 -0.124 0.000 1.048 14 K CA 1.692 57.948 56.287 -0.052 0.000 0.933 14 K CB 0.105 32.593 32.500 -0.020 0.000 0.721 14 K HN 0.481 nan 8.250 nan 0.000 0.447 15 E N -1.015 119.060 120.200 -0.208 0.000 2.251 15 E HA -0.020 4.331 4.350 0.001 0.000 0.194 15 E C 0.848 177.201 176.600 -0.412 0.000 0.964 15 E CA 0.692 56.930 56.400 -0.270 0.000 0.868 15 E CB 0.198 29.743 29.700 -0.260 0.000 0.828 15 E HN 0.415 nan 8.360 nan 0.000 0.481 16 N N 0.728 119.028 118.700 -0.667 0.000 2.159 16 N HA -0.035 4.706 4.740 0.001 0.000 0.217 16 N C 1.079 176.197 175.510 -0.654 0.000 1.223 16 N CA 0.008 52.510 53.050 -0.913 0.000 0.896 16 N CB 0.495 37.845 38.487 -1.895 0.000 1.064 16 N HN 0.145 nan 8.380 nan 0.000 0.518 17 E N 1.032 121.014 120.200 -0.364 0.000 2.273 17 E HA -0.187 4.164 4.350 0.001 0.000 0.198 17 E C 1.734 178.290 176.600 -0.075 0.000 1.002 17 E CA 1.346 57.679 56.400 -0.111 0.000 0.828 17 E CB -0.335 29.351 29.700 -0.024 0.000 0.747 17 E HN 0.350 nan 8.360 nan 0.000 0.491 18 G N 1.385 110.110 108.800 -0.124 0.000 2.484 18 G HA2 -0.124 3.836 3.960 0.001 0.000 0.218 18 G HA3 -0.124 3.836 3.960 0.001 0.000 0.218 18 G C 1.521 176.383 174.900 -0.063 0.000 1.130 18 G CA 0.107 45.161 45.100 -0.077 0.000 0.784 18 G HN 0.207 nan 8.290 nan 0.000 0.543 19 L N 0.237 121.391 121.223 -0.115 0.000 2.456 19 L HA 0.163 4.504 4.340 0.001 0.000 0.224 19 L C 0.668 177.578 176.870 0.066 0.000 1.148 19 L CA 0.011 54.818 54.840 -0.055 0.000 0.825 19 L CB -0.090 41.863 42.059 -0.176 0.000 0.937 19 L HN 0.132 nan 8.230 nan 0.000 0.450 20 L N 1.685 122.955 121.223 0.079 0.000 2.342 20 L HA 0.115 4.456 4.340 0.001 0.000 0.285 20 L C -0.184 176.733 176.870 0.079 0.000 1.095 20 L CA -0.144 54.770 54.840 0.123 0.000 0.843 20 L CB 0.034 42.177 42.059 0.140 0.000 1.201 20 L HN 0.054 nan 8.230 nan 0.000 0.445 21 K N 3.682 124.132 120.400 0.083 0.000 2.371 21 K HA 0.759 5.080 4.320 0.001 0.000 0.251 21 K C -2.923 173.710 176.600 0.056 0.000 0.934 21 K CA -2.249 54.074 56.287 0.061 0.000 0.798 21 K CB 1.204 33.740 32.500 0.059 0.000 1.204 21 K HN -0.027 nan 8.250 nan 0.000 0.427 22 P HA 0.123 nan 4.420 nan 0.000 0.272 22 P C -1.892 175.435 177.300 0.045 0.000 1.240 22 P CA -1.199 61.926 63.100 0.042 0.000 0.791 22 P CB 0.053 31.776 31.700 0.038 0.000 0.978 23 P HA 0.064 nan 4.420 nan 0.000 0.255 23 P C 0.552 177.869 177.300 0.029 0.000 1.248 23 P CA 0.471 63.596 63.100 0.042 0.000 0.807 23 P CB 0.304 32.039 31.700 0.058 0.000 1.150 24 V N -0.247 119.685 119.914 0.030 0.000 3.048 24 V HA 0.075 4.196 4.120 0.001 0.000 0.241 24 V C 0.352 176.467 176.094 0.035 0.000 1.129 24 V CA 0.679 62.991 62.300 0.020 0.000 1.128 24 V CB -1.172 30.657 31.823 0.010 0.000 0.849 24 V HN 0.060 nan 8.190 nan 0.000 0.475 25 N N 1.361 120.093 118.700 0.053 0.000 2.782 25 N HA -0.154 4.587 4.740 0.001 0.000 0.251 25 N C -0.178 175.393 175.510 0.101 0.000 1.101 25 N CA 0.978 54.072 53.050 0.073 0.000 0.764 25 N CB -1.494 37.027 38.487 0.056 0.000 1.122 25 N HN 0.791 nan 8.380 nan 0.000 0.561 26 N N 0.186 118.947 118.700 0.101 0.000 2.404 26 N HA 0.597 5.338 4.740 0.001 0.000 0.297 26 N C -1.011 174.615 175.510 0.193 0.000 1.163 26 N CA -0.515 52.602 53.050 0.111 0.000 0.864 26 N CB 1.393 39.906 38.487 0.044 0.000 1.247 26 N HN 0.228 nan 8.380 nan 0.000 0.510 27 Y N -0.806 119.507 120.300 0.022 0.000 2.544 27 Y HA 0.477 5.027 4.550 0.001 0.000 0.342 27 Y C -1.387 174.463 175.900 -0.082 0.000 1.062 27 Y CA -1.061 57.056 58.100 0.030 0.000 1.023 27 Y CB 1.623 40.190 38.460 0.179 0.000 1.308 27 Y HN 0.749 nan 8.280 nan 0.000 0.457 28 C N 7.004 125.861 119.300 -0.739 0.000 2.246 28 C HA 0.338 4.799 4.460 0.001 0.000 0.329 28 C C 1.514 176.172 174.990 -0.553 0.000 1.221 28 C CA -0.486 58.231 59.018 -0.503 0.000 1.697 28 C CB -0.780 26.744 27.740 -0.360 0.000 2.312 28 C HN 1.005 nan 8.230 nan 0.000 0.509 29 L N 2.438 123.426 121.223 -0.391 0.000 2.095 29 L HA 0.031 4.372 4.340 0.001 0.000 0.204 29 L C 0.960 177.459 176.870 -0.619 0.000 1.080 29 L CA 1.320 55.833 54.840 -0.547 0.000 0.759 29 L CB -0.219 41.386 42.059 -0.758 0.000 0.914 29 L HN 0.709 nan 8.230 nan 0.000 0.439 30 H N -0.684 118.347 119.070 -0.066 0.000 2.895 30 H HA 0.569 5.125 4.556 0.001 0.000 0.373 30 H C -1.028 174.282 175.328 -0.029 0.000 1.174 30 H CA -0.805 55.227 56.048 -0.026 0.000 1.144 30 H CB 1.982 31.745 29.762 0.001 0.000 1.793 30 H HN -0.095 nan 8.280 nan 0.000 0.551 31 K N 0.059 120.521 120.400 0.104 0.000 2.502 31 K HA 0.548 4.868 4.320 0.001 0.000 0.257 31 K C -0.756 175.864 176.600 0.032 0.000 0.938 31 K CA -0.618 55.697 56.287 0.047 0.000 0.819 31 K CB 3.078 35.581 32.500 0.004 0.000 1.333 31 K HN 0.935 nan 8.250 nan 0.000 0.434 32 G N 0.927 109.739 108.800 0.019 0.000 2.768 32 G HA2 0.315 4.276 3.960 0.001 0.000 0.666 32 G HA3 0.315 4.276 3.960 0.001 0.000 0.666 32 G C 0.444 175.308 174.900 -0.060 0.000 1.162 32 G CA 0.078 45.169 45.100 -0.015 0.000 1.226 32 G HN 1.078 nan 8.290 nan 0.000 0.535 33 G N 0.653 109.438 108.800 -0.024 0.000 3.586 33 G HA2 -0.063 3.898 3.960 0.001 0.000 0.212 33 G HA3 -0.063 3.898 3.960 0.001 0.000 0.212 33 G C 0.297 175.298 174.900 0.168 0.000 1.411 33 G CA 0.744 45.814 45.100 -0.050 0.000 0.898 33 G HN 1.575 nan 8.290 nan 0.000 0.575 34 F N 1.992 121.924 119.950 -0.030 0.000 2.470 34 F HA 0.751 5.279 4.527 0.001 0.000 0.329 34 F C 0.570 176.367 175.800 -0.005 0.000 1.072 34 F CA -1.165 56.822 58.000 -0.021 0.000 0.989 34 F CB 1.679 40.662 39.000 -0.029 0.000 1.193 34 F HN 0.021 nan 8.300 nan 0.000 0.481 35 T N 2.435 117.111 114.554 0.203 0.000 2.749 35 T HA 0.519 4.870 4.350 0.001 0.000 0.287 35 T C -0.552 174.207 174.700 0.098 0.000 0.970 35 T CA -0.443 61.720 62.100 0.105 0.000 0.980 35 T CB 1.032 69.925 68.868 0.041 0.000 0.924 35 T HN 0.262 nan 8.240 nan 0.000 0.456 36 V N 5.666 125.644 119.914 0.106 0.000 2.328 36 V HA 0.444 4.564 4.120 0.001 0.000 0.278 36 V C -0.052 176.030 176.094 -0.020 0.000 1.021 36 V CA -0.600 61.760 62.300 0.100 0.000 0.838 36 V CB 0.994 32.977 31.823 0.266 0.000 0.999 36 V HN 0.862 nan 8.190 nan 0.000 0.447 37 M N 4.978 124.554 119.600 -0.040 0.000 2.472 37 M HA 0.602 5.083 4.480 0.001 0.000 0.331 37 M C -0.715 175.540 176.300 -0.075 0.000 1.170 37 M CA -0.495 54.758 55.300 -0.079 0.000 1.009 37 M CB 2.513 35.074 32.600 -0.066 0.000 1.672 37 M HN 0.588 nan 8.290 nan 0.000 0.453 38 I N 3.028 123.539 120.570 -0.099 0.000 2.362 38 I HA 0.565 4.736 4.170 0.001 0.000 0.289 38 I C -1.437 174.689 176.117 0.016 0.000 0.994 38 I CA -0.748 60.507 61.300 -0.075 0.000 1.158 38 I CB 0.934 38.800 38.000 -0.223 0.000 1.315 38 I HN 0.385 nan 8.210 nan 0.000 0.451 39 V N 6.818 126.754 119.914 0.036 0.000 2.540 39 V HA 0.740 4.861 4.120 0.001 0.000 0.302 39 V C 0.592 176.731 176.094 0.074 0.000 1.035 39 V CA -0.439 61.898 62.300 0.062 0.000 0.873 39 V CB 1.062 32.913 31.823 0.047 0.000 0.992 39 V HN 0.847 nan 8.190 nan 0.000 0.428 40 G N 1.815 110.666 108.800 0.087 0.000 2.671 40 G HA2 0.876 4.836 3.960 0.001 0.000 0.275 40 G HA3 0.876 4.836 3.960 0.001 0.000 0.275 40 G C -0.178 174.754 174.900 0.053 0.000 1.368 40 G CA -0.273 44.874 45.100 0.078 0.000 1.044 40 G HN 1.208 nan 8.290 nan 0.000 0.543 41 G N -1.473 107.358 108.800 0.050 0.000 2.663 41 G HA2 0.683 4.644 3.960 0.001 0.000 0.299 41 G HA3 0.683 4.644 3.960 0.001 0.000 0.299 41 G C -3.177 171.749 174.900 0.044 0.000 1.372 41 G CA -0.865 44.252 45.100 0.029 0.000 0.781 41 G HN 0.552 nan 8.290 nan 0.000 0.491 42 P HA 0.188 nan 4.420 nan 0.000 0.280 42 P C -0.384 176.905 177.300 -0.018 0.000 1.244 42 P CA -0.376 62.722 63.100 -0.004 0.000 0.784 42 P CB 1.022 32.736 31.700 0.023 0.000 0.913 43 N N 1.009 119.673 118.700 -0.061 0.000 2.434 43 N HA 0.201 4.942 4.740 0.001 0.000 0.266 43 N C -0.472 175.021 175.510 -0.029 0.000 1.223 43 N CA -0.765 52.264 53.050 -0.036 0.000 0.972 43 N CB 1.198 39.658 38.487 -0.045 0.000 1.207 43 N HN 0.370 nan 8.380 nan 0.000 0.525 44 E N 0.038 120.242 120.200 0.006 0.000 3.666 44 E HA 0.179 4.530 4.350 0.001 0.000 0.230 44 E C -1.516 175.126 176.600 0.070 0.000 1.235 44 E CA -0.562 55.861 56.400 0.038 0.000 1.096 44 E CB 0.293 30.023 29.700 0.050 0.000 1.287 44 E HN 0.638 nan 8.360 nan 0.000 0.406 45 R N -1.507 119.028 120.500 0.059 0.000 2.692 45 R HA 0.383 4.724 4.340 0.001 0.000 0.269 45 R C 0.138 176.492 176.300 0.091 0.000 1.030 45 R CA -0.791 55.374 56.100 0.108 0.000 0.882 45 R CB 0.031 30.385 30.300 0.091 0.000 1.250 45 R HN 0.059 nan 8.270 nan 0.000 0.465 46 T N -3.939 110.735 114.554 0.199 0.000 3.040 46 T HA 0.119 4.470 4.350 0.001 0.000 0.266 46 T C 0.096 174.852 174.700 0.094 0.000 1.005 46 T CA -0.122 62.099 62.100 0.202 0.000 0.906 46 T CB -0.283 68.812 68.868 0.378 0.000 1.082 46 T HN 0.690 nan 8.240 nan 0.000 0.531 47 D N 0.896 121.210 120.400 -0.143 0.000 2.368 47 D HA 0.039 4.680 4.640 0.001 0.000 0.240 47 D C -1.011 175.022 176.300 -0.446 0.000 1.169 47 D CA -0.176 53.392 54.000 -0.720 0.000 0.906 47 D CB 0.767 40.917 40.800 -1.083 0.000 1.187 47 D HN 0.309 nan 8.370 nan 0.000 0.435 48 Y N -0.550 119.464 120.300 -0.477 0.000 2.364 48 Y HA 0.194 4.745 4.550 0.001 0.000 0.340 48 Y C 0.446 176.149 175.900 -0.327 0.000 0.975 48 Y CA -0.875 57.065 58.100 -0.268 0.000 1.089 48 Y CB 1.631 40.060 38.460 -0.051 0.000 1.192 48 Y HN 0.449 nan 8.280 nan 0.000 0.454 49 H N 4.091 122.891 119.070 -0.451 0.000 2.502 49 H HA 0.490 5.047 4.556 0.001 0.000 0.327 49 H C -1.316 173.805 175.328 -0.346 0.000 1.099 49 H CA -0.685 55.081 56.048 -0.470 0.000 1.323 49 H CB 0.902 30.321 29.762 -0.571 0.000 1.450 49 H HN 0.608 nan 8.280 nan 0.000 0.502 50 I N 5.000 125.385 120.570 -0.309 0.000 2.382 50 I HA 0.105 4.276 4.170 0.001 0.000 0.286 50 I C -0.293 175.577 176.117 -0.410 0.000 1.002 50 I CA -0.435 60.709 61.300 -0.260 0.000 1.135 50 I CB 1.289 39.221 38.000 -0.112 0.000 1.288 50 I HN 0.509 nan 8.210 nan 0.000 0.448 51 N N 8.354 126.847 118.700 -0.346 0.000 2.399 51 N HA 0.428 5.169 4.740 0.001 0.000 0.284 51 N C -2.245 173.211 175.510 -0.090 0.000 1.025 51 N CA -2.304 50.587 53.050 -0.265 0.000 0.885 51 N CB 2.801 41.128 38.487 -0.267 0.000 1.339 51 N HN 0.138 nan 8.380 nan 0.000 0.487 52 P HA -0.011 nan 4.420 nan 0.000 0.230 52 P C 0.209 177.496 177.300 -0.022 0.000 1.158 52 P CA 0.820 63.902 63.100 -0.029 0.000 0.769 52 P CB 0.051 31.740 31.700 -0.018 0.000 0.807 53 T N -4.114 110.428 114.554 -0.021 0.000 2.949 53 T HA 0.625 4.976 4.350 0.001 0.000 0.287 53 T C -3.003 171.678 174.700 -0.032 0.000 1.034 53 T CA -2.669 59.418 62.100 -0.022 0.000 1.018 53 T CB 1.507 70.367 68.868 -0.013 0.000 1.135 53 T HN -0.234 nan 8.240 nan 0.000 0.532 54 P HA 0.498 nan 4.420 nan 0.000 0.276 54 P C -0.848 176.415 177.300 -0.063 0.000 1.261 54 P CA -0.594 62.473 63.100 -0.055 0.000 0.800 54 P CB 0.478 32.137 31.700 -0.069 0.000 1.066 55 E N -0.490 119.682 120.200 -0.048 0.000 2.292 55 E HA 0.319 4.669 4.350 0.001 0.000 0.272 55 E C -1.727 174.868 176.600 -0.009 0.000 0.881 55 E CA -0.470 55.878 56.400 -0.086 0.000 0.754 55 E CB 1.816 31.439 29.700 -0.129 0.000 1.201 55 E HN 0.394 nan 8.360 nan 0.000 0.425 56 W N 4.681 125.798 121.300 -0.305 0.000 2.475 56 W HA 0.518 5.179 4.660 0.001 0.000 0.317 56 W C -1.769 174.596 176.519 -0.257 0.000 1.046 56 W CA -0.611 56.630 57.345 -0.174 0.000 1.215 56 W CB 0.650 30.010 29.460 -0.168 0.000 1.335 56 W HN 0.405 nan 8.180 nan 0.000 0.471 57 F N 6.587 126.151 119.950 -0.643 0.000 2.469 57 F HA 0.432 4.960 4.527 0.002 0.000 0.332 57 F C -0.815 174.450 175.800 -0.891 0.000 1.103 57 F CA -1.059 56.598 58.000 -0.572 0.000 0.979 57 F CB 1.517 40.392 39.000 -0.207 0.000 1.137 57 F HN 0.274 nan 8.300 nan 0.000 0.463 58 Y N 2.755 122.633 120.300 -0.704 0.000 2.396 58 Y HA 0.361 4.912 4.550 0.001 0.000 0.332 58 Y C -1.128 174.652 175.900 -0.199 0.000 1.034 58 Y CA -0.925 56.858 58.100 -0.529 0.000 1.057 58 Y CB 1.347 39.377 38.460 -0.717 0.000 1.220 58 Y HN 0.428 nan 8.280 nan 0.000 0.440 59 Q N 6.345 125.741 119.800 -0.673 0.000 2.390 59 Q HA 0.140 4.481 4.340 0.001 0.000 0.249 59 Q C 0.497 176.058 176.000 -0.731 0.000 0.996 59 Q CA -0.173 55.331 55.803 -0.499 0.000 0.899 59 Q CB 1.823 30.398 28.738 -0.272 0.000 1.216 59 Q HN 0.872 nan 8.270 nan 0.000 0.465 60 K N 2.085 122.214 120.400 -0.452 0.000 2.217 60 K HA -0.016 4.304 4.320 0.001 0.000 0.202 60 K C 0.230 176.755 176.600 -0.124 0.000 1.051 60 K CA 0.954 57.096 56.287 -0.242 0.000 0.952 60 K CB 0.547 33.056 32.500 0.015 0.000 0.736 60 K HN 0.242 nan 8.250 nan 0.000 0.453 61 K N -0.691 119.646 120.400 -0.104 0.000 2.561 61 K HA 0.247 4.567 4.320 0.001 0.000 0.254 61 K C -0.971 175.608 176.600 -0.035 0.000 0.942 61 K CA 0.203 56.463 56.287 -0.044 0.000 0.818 61 K CB 1.575 34.075 32.500 0.001 0.000 1.306 61 K HN 0.279 nan 8.250 nan 0.000 0.435 62 G N 1.703 110.484 108.800 -0.030 0.000 2.796 62 G HA2 -0.240 3.721 3.960 0.001 0.000 0.226 62 G HA3 -0.240 3.721 3.960 0.001 0.000 0.226 62 G C -0.642 174.245 174.900 -0.021 0.000 1.381 62 G CA -0.130 44.961 45.100 -0.016 0.000 0.867 62 G HN 1.037 nan 8.290 nan 0.000 0.552 63 S N -1.067 114.638 115.700 0.009 0.000 2.664 63 S HA 0.871 5.341 4.470 0.001 0.000 0.304 63 S C -0.012 174.676 174.600 0.147 0.000 1.099 63 S CA 0.372 58.586 58.200 0.022 0.000 1.003 63 S CB 2.010 65.197 63.200 -0.020 0.000 1.092 63 S HN 2.085 nan 8.310 nan 0.000 0.525 64 M N 0.829 120.488 119.600 0.099 0.000 2.719 64 M HA 0.811 5.292 4.480 0.001 0.000 0.291 64 M C -2.036 174.303 176.300 0.065 0.000 1.264 64 M CA -1.078 54.293 55.300 0.118 0.000 0.811 64 M CB 1.716 34.319 32.600 0.006 0.000 1.756 64 M HN 0.585 nan 8.290 nan 0.000 0.464 65 L N 2.380 123.604 121.223 0.002 0.000 2.343 65 L HA 0.611 4.952 4.340 0.001 0.000 0.278 65 L C -1.923 174.855 176.870 -0.154 0.000 0.996 65 L CA -0.623 54.188 54.840 -0.049 0.000 0.831 65 L CB 1.721 43.792 42.059 0.020 0.000 1.232 65 L HN 0.800 nan 8.230 nan 0.000 0.413 66 L N 5.632 126.721 121.223 -0.223 0.000 2.272 66 L HA 0.436 4.777 4.340 0.001 0.000 0.284 66 L C -0.308 176.461 176.870 -0.169 0.000 1.045 66 L CA -0.040 54.633 54.840 -0.278 0.000 0.842 66 L CB 0.299 42.061 42.059 -0.496 0.000 1.224 66 L HN 0.517 nan 8.230 nan 0.000 0.430 67 K N 4.404 124.736 120.400 -0.114 0.000 2.322 67 K HA 0.512 4.832 4.320 0.001 0.000 0.283 67 K C -0.549 176.109 176.600 0.098 0.000 1.042 67 K CA -0.330 55.959 56.287 0.003 0.000 0.958 67 K CB 1.333 33.844 32.500 0.018 0.000 0.984 67 K HN 0.517 nan 8.250 nan 0.000 0.473 68 V N -0.634 119.371 119.914 0.152 0.000 3.040 68 V HA 0.595 4.716 4.120 0.001 0.000 0.312 68 V C -0.645 175.485 176.094 0.060 0.000 1.115 68 V CA -1.012 61.394 62.300 0.176 0.000 0.998 68 V CB 2.107 33.976 31.823 0.076 0.000 1.042 68 V HN 0.357 nan 8.190 nan 0.000 0.433 69 V N 2.352 122.237 119.914 -0.047 0.000 2.378 69 V HA 0.422 4.543 4.120 0.001 0.000 0.288 69 V C -0.550 175.415 176.094 -0.216 0.000 1.016 69 V CA -0.156 61.932 62.300 -0.354 0.000 0.840 69 V CB 1.173 32.614 31.823 -0.636 0.000 0.994 69 V HN 1.071 nan 8.190 nan 0.000 0.431 70 D N 3.776 124.044 120.400 -0.220 0.000 2.343 70 D HA 0.191 4.831 4.640 0.001 0.000 0.255 70 D C 0.553 176.756 176.300 -0.161 0.000 1.187 70 D CA 0.127 54.045 54.000 -0.137 0.000 0.875 70 D CB 1.222 41.964 40.800 -0.096 0.000 1.136 70 D HN 0.676 nan 8.370 nan 0.000 0.469 71 E N 1.417 121.553 120.200 -0.107 0.000 2.693 71 E HA 0.020 4.371 4.350 0.001 0.000 0.214 71 E C 1.329 177.896 176.600 -0.054 0.000 0.990 71 E CA 0.047 56.393 56.400 -0.090 0.000 1.047 71 E CB 0.558 30.213 29.700 -0.075 0.000 1.039 71 E HN 0.623 nan 8.360 nan 0.000 0.475 72 T N -1.489 113.037 114.554 -0.047 0.000 2.746 72 T HA -0.100 4.251 4.350 0.001 0.000 0.267 72 T C 0.842 175.526 174.700 -0.026 0.000 1.039 72 T CA 0.942 63.024 62.100 -0.030 0.000 1.142 72 T CB 0.077 68.931 68.868 -0.023 0.000 0.866 72 T HN -0.071 nan 8.240 nan 0.000 0.444 73 D N 0.267 120.648 120.400 -0.030 0.000 2.437 73 D HA 0.593 5.234 4.640 0.001 0.000 0.259 73 D C 1.554 177.840 176.300 -0.023 0.000 1.118 73 D CA 0.089 54.076 54.000 -0.023 0.000 1.017 73 D CB 1.593 42.380 40.800 -0.021 0.000 1.120 73 D HN 0.237 nan 8.370 nan 0.000 0.541 74 A N 0.278 123.090 122.820 -0.015 0.000 1.948 74 A HA -0.157 4.164 4.320 0.001 0.000 0.220 74 A C 0.804 178.382 177.584 -0.010 0.000 1.177 74 A CA 1.587 53.618 52.037 -0.009 0.000 0.636 74 A CB -0.003 18.995 19.000 -0.004 0.000 0.815 74 A HN 0.426 nan 8.150 nan 0.000 0.449 75 E N -1.193 118.999 120.200 -0.013 0.000 2.336 75 E HA 0.458 4.809 4.350 0.001 0.000 0.267 75 E C -2.850 173.728 176.600 -0.037 0.000 0.906 75 E CA -2.252 54.143 56.400 -0.009 0.000 0.781 75 E CB 1.167 30.872 29.700 0.008 0.000 1.261 75 E HN 0.136 nan 8.360 nan 0.000 0.436 76 P HA 0.240 nan 4.420 nan 0.000 0.274 76 P C -0.945 176.253 177.300 -0.170 0.000 1.231 76 P CA -0.341 62.639 63.100 -0.200 0.000 0.790 76 P CB 0.963 32.458 31.700 -0.341 0.000 0.951 77 K N 1.876 122.105 120.400 -0.285 0.000 2.358 77 K HA 0.432 4.752 4.320 0.001 0.000 0.260 77 K C -0.844 175.568 176.600 -0.314 0.000 0.956 77 K CA -0.402 55.788 56.287 -0.162 0.000 0.834 77 K CB 1.156 33.601 32.500 -0.091 0.000 1.102 77 K HN 0.327 nan 8.250 nan 0.000 0.431 78 F N 3.980 123.865 119.950 -0.108 0.000 2.334 78 F HA 0.388 4.915 4.527 0.001 0.000 0.367 78 F C 0.183 175.949 175.800 -0.056 0.000 1.115 78 F CA -0.698 57.234 58.000 -0.114 0.000 1.116 78 F CB 0.508 39.415 39.000 -0.155 0.000 1.230 78 F HN 0.218 nan 8.300 nan 0.000 0.484 79 I N 2.990 123.599 120.570 0.065 0.000 2.433 79 I HA 0.287 4.458 4.170 0.001 0.000 0.292 79 I C -0.770 175.362 176.117 0.026 0.000 1.001 79 I CA -0.887 60.431 61.300 0.031 0.000 1.119 79 I CB 1.552 39.544 38.000 -0.013 0.000 1.289 79 I HN 0.315 nan 8.210 nan 0.000 0.438 80 D N 6.972 127.376 120.400 0.007 0.000 2.313 80 D HA 0.412 5.053 4.640 0.001 0.000 0.239 80 D C -0.255 175.998 176.300 -0.078 0.000 1.142 80 D CA 0.079 54.066 54.000 -0.022 0.000 0.847 80 D CB 1.381 42.179 40.800 -0.004 0.000 1.082 80 D HN 0.277 nan 8.370 nan 0.000 0.480 81 I N 3.747 124.231 120.570 -0.144 0.000 2.306 81 I HA 0.241 4.412 4.170 0.001 0.000 0.288 81 I C 0.372 176.359 176.117 -0.216 0.000 1.036 81 I CA -0.566 60.591 61.300 -0.239 0.000 1.221 81 I CB 0.819 38.553 38.000 -0.444 0.000 1.385 81 I HN 0.128 nan 8.210 nan 0.000 0.472 82 I N 7.336 127.816 120.570 -0.149 0.000 2.379 82 I HA 0.200 4.371 4.170 0.001 0.000 0.290 82 I C 0.023 176.061 176.117 -0.132 0.000 1.063 82 I CA 0.037 61.275 61.300 -0.104 0.000 1.351 82 I CB 0.440 38.404 38.000 -0.060 0.000 1.410 82 I HN 0.418 nan 8.210 nan 0.000 0.505 83 I N 7.037 127.531 120.570 -0.127 0.000 2.337 83 I HA 0.239 4.410 4.170 0.001 0.000 0.285 83 I C 0.120 176.193 176.117 -0.074 0.000 1.041 83 I CA -0.565 60.664 61.300 -0.118 0.000 1.199 83 I CB 0.313 38.222 38.000 -0.152 0.000 1.370 83 I HN 0.564 nan 8.210 nan 0.000 0.470 84 N N 4.790 123.453 118.700 -0.062 0.000 2.327 84 N HA 0.082 4.823 4.740 0.001 0.000 0.257 84 N C 0.126 175.588 175.510 -0.080 0.000 1.281 84 N CA -0.348 52.668 53.050 -0.056 0.000 0.942 84 N CB 0.638 39.100 38.487 -0.042 0.000 1.199 84 N HN 0.554 nan 8.380 nan 0.000 0.532 85 E N -0.256 119.898 120.200 -0.077 0.000 2.465 85 E HA 0.096 4.447 4.350 0.001 0.000 0.260 85 E C 0.537 177.077 176.600 -0.101 0.000 0.980 85 E CA 0.501 56.837 56.400 -0.107 0.000 0.927 85 E CB -0.025 29.634 29.700 -0.068 0.000 0.934 85 E HN 0.745 nan 8.360 nan 0.000 0.459 86 G N 4.045 112.724 108.800 -0.201 0.000 2.159 86 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 86 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 86 G C -0.237 174.704 174.900 0.069 0.000 0.977 86 G CA 0.261 45.325 45.100 -0.061 0.000 0.652 86 G HN 0.630 nan 8.290 nan 0.000 0.531 87 D N 0.513 120.887 120.400 -0.043 0.000 2.264 87 D HA 0.559 5.200 4.640 0.001 0.000 0.250 87 D C 0.171 176.574 176.300 0.171 0.000 1.113 87 D CA 0.430 54.472 54.000 0.070 0.000 0.871 87 D CB 1.513 42.317 40.800 0.006 0.000 1.167 87 D HN 0.150 nan 8.370 nan 0.000 0.447 88 S N 3.019 118.885 115.700 0.277 0.000 2.462 88 S HA 0.562 5.033 4.470 0.001 0.000 0.294 88 S C -1.395 173.386 174.600 0.302 0.000 1.144 88 S CA -0.609 57.782 58.200 0.318 0.000 1.088 88 S CB 0.261 63.752 63.200 0.484 0.000 1.009 88 S HN 0.425 nan 8.310 nan 0.000 0.484 89 Y N 4.414 124.735 120.300 0.035 0.000 2.399 89 Y HA 0.463 5.014 4.550 0.001 0.000 0.327 89 Y C -1.735 174.277 175.900 0.187 0.000 1.111 89 Y CA -0.853 57.304 58.100 0.095 0.000 1.047 89 Y CB 1.113 39.577 38.460 0.006 0.000 1.259 89 Y HN 0.647 nan 8.280 nan 0.000 0.434 90 L N 8.215 129.160 121.223 -0.463 0.000 2.277 90 L HA 0.383 4.723 4.340 0.001 0.000 0.284 90 L C -1.294 175.200 176.870 -0.628 0.000 1.028 90 L CA -0.735 53.952 54.840 -0.255 0.000 0.835 90 L CB 0.774 42.800 42.059 -0.054 0.000 1.215 90 L HN 0.654 nan 8.230 nan 0.000 0.425 91 L N 8.064 129.122 121.223 -0.276 0.000 2.319 91 L HA 0.482 4.823 4.340 0.001 0.000 0.280 91 L C -2.091 174.740 176.870 -0.065 0.000 1.099 91 L CA -1.250 53.534 54.840 -0.094 0.000 0.828 91 L CB 1.493 43.634 42.059 0.136 0.000 1.150 91 L HN 0.405 nan 8.230 nan 0.000 0.442 92 P HA 0.108 nan 4.420 nan 0.000 0.274 92 P C -0.111 177.177 177.300 -0.020 0.000 1.237 92 P CA -0.339 62.738 63.100 -0.038 0.000 0.793 92 P CB 0.464 32.148 31.700 -0.028 0.000 0.977 93 G N 1.389 110.174 108.800 -0.024 0.000 2.391 93 G HA2 -0.041 3.920 3.960 0.001 0.000 0.234 93 G HA3 -0.041 3.920 3.960 0.001 0.000 0.234 93 G C 0.456 175.351 174.900 -0.008 0.000 1.284 93 G CA 0.003 45.092 45.100 -0.019 0.000 0.873 93 G HN 0.660 nan 8.290 nan 0.000 0.549 94 N N -1.367 117.329 118.700 -0.006 0.000 2.965 94 N HA -0.191 4.550 4.740 0.001 0.000 0.232 94 N C 0.240 175.764 175.510 0.024 0.000 0.913 94 N CA 1.125 54.172 53.050 -0.004 0.000 0.981 94 N CB -1.273 37.207 38.487 -0.013 0.000 1.077 94 N HN 0.448 nan 8.380 nan 0.000 0.589 95 V N 1.740 121.692 119.914 0.063 0.000 2.389 95 V HA 0.292 4.413 4.120 0.001 0.000 0.264 95 V C -1.922 174.304 176.094 0.220 0.000 1.049 95 V CA -1.159 61.202 62.300 0.101 0.000 0.932 95 V CB 1.090 32.968 31.823 0.092 0.000 1.011 95 V HN -0.057 nan 8.190 nan 0.000 0.475 96 P HA 0.207 nan 4.420 nan 0.000 0.271 96 P C -0.694 176.851 177.300 0.408 0.000 1.216 96 P CA 0.331 63.561 63.100 0.217 0.000 0.771 96 P CB 0.302 32.098 31.700 0.160 0.000 0.864 97 H N -0.394 118.849 119.070 0.288 0.000 2.930 97 H HA 0.615 5.171 4.556 0.001 0.000 0.371 97 H C -1.526 173.711 175.328 -0.152 0.000 1.169 97 H CA -1.033 55.083 56.048 0.112 0.000 1.157 97 H CB 1.472 31.278 29.762 0.073 0.000 1.789 97 H HN 0.262 nan 8.280 nan 0.000 0.547 98 S N 3.361 118.840 115.700 -0.367 0.000 2.652 98 S HA 0.309 4.780 4.470 0.001 0.000 0.252 98 S C -3.012 171.428 174.600 -0.267 0.000 1.219 98 S CA -1.239 56.643 58.200 -0.531 0.000 1.151 98 S CB 0.745 63.258 63.200 -1.145 0.000 1.080 98 S HN 0.519 nan 8.310 nan 0.000 0.481 99 P HA 0.215 nan 4.420 nan 0.000 0.276 99 P C -0.751 176.460 177.300 -0.149 0.000 1.243 99 P CA -0.295 62.745 63.100 -0.100 0.000 0.768 99 P CB 0.984 32.712 31.700 0.048 0.000 0.856 100 V N 6.021 125.816 119.914 -0.200 0.000 2.347 100 V HA 0.375 4.496 4.120 0.001 0.000 0.280 100 V C 0.782 176.601 176.094 -0.458 0.000 1.021 100 V CA -0.473 61.645 62.300 -0.303 0.000 0.847 100 V CB 0.905 32.553 31.823 -0.292 0.000 0.990 100 V HN 0.462 nan 8.190 nan 0.000 0.444 101 R N 3.666 123.889 120.500 -0.462 0.000 2.711 101 R HA 0.708 5.049 4.340 0.001 0.000 0.284 101 R C -1.402 174.576 176.300 -0.538 0.000 0.968 101 R CA -0.533 55.332 56.100 -0.392 0.000 0.924 101 R CB 2.222 32.442 30.300 -0.134 0.000 1.162 101 R HN 0.504 nan 8.270 nan 0.000 0.465 102 F N 0.218 120.169 119.950 0.002 0.000 2.541 102 F HA 0.519 5.047 4.527 0.002 0.000 0.331 102 F C 0.749 176.555 175.800 0.009 0.000 1.057 102 F CA -1.028 56.974 58.000 0.004 0.000 0.975 102 F CB 1.020 40.017 39.000 -0.005 0.000 1.246 102 F HN 0.515 nan 8.300 nan 0.000 0.484 103 A N 0.536 123.488 122.820 0.220 0.000 2.520 103 A HA 0.259 4.580 4.320 0.001 0.000 0.235 103 A C 0.167 177.815 177.584 0.107 0.000 1.065 103 A CA 0.082 52.193 52.037 0.124 0.000 0.764 103 A CB -0.579 18.479 19.000 0.098 0.000 1.002 103 A HN 0.937 nan 8.150 nan 0.000 0.502 104 D N -0.869 119.575 120.400 0.075 0.000 2.911 104 D HA -0.142 4.498 4.640 0.001 0.000 0.227 104 D C 0.387 176.724 176.300 0.061 0.000 1.164 104 D CA 2.014 56.049 54.000 0.058 0.000 0.782 104 D CB -1.713 39.113 40.800 0.042 0.000 1.094 104 D HN 1.047 nan 8.370 nan 0.000 0.425 105 T N -3.711 110.889 114.554 0.077 0.000 2.918 105 T HA 0.739 5.090 4.350 0.001 0.000 0.286 105 T C -0.106 174.628 174.700 0.057 0.000 1.026 105 T CA -0.840 61.301 62.100 0.068 0.000 1.031 105 T CB 2.601 71.530 68.868 0.102 0.000 1.046 105 T HN -0.085 nan 8.240 nan 0.000 0.479 106 V N 1.349 121.284 119.914 0.035 0.000 2.577 106 V HA 0.797 4.918 4.120 0.001 0.000 0.303 106 V C 0.504 176.596 176.094 -0.004 0.000 1.042 106 V CA -0.544 61.778 62.300 0.037 0.000 0.872 106 V CB 1.637 33.495 31.823 0.059 0.000 0.998 106 V HN 1.341 nan 8.190 nan 0.000 0.423 107 G N 3.689 112.493 108.800 0.007 0.000 2.533 107 G HA2 0.831 4.792 3.960 0.001 0.000 0.304 107 G HA3 0.831 4.792 3.960 0.001 0.000 0.304 107 G C -1.366 173.532 174.900 -0.002 0.000 1.263 107 G CA -0.695 44.392 45.100 -0.022 0.000 0.964 107 G HN 0.572 nan 8.290 nan 0.000 0.479 108 I N 0.353 120.916 120.570 -0.012 0.000 2.441 108 I HA 0.449 4.620 4.170 0.001 0.000 0.295 108 I C -0.625 175.415 176.117 -0.128 0.000 0.994 108 I CA -0.936 60.364 61.300 -0.001 0.000 1.144 108 I CB 2.379 40.462 38.000 0.138 0.000 1.314 108 I HN 0.062 nan 8.210 nan 0.000 0.445 109 V N 6.851 126.682 119.914 -0.137 0.000 2.483 109 V HA 0.382 4.502 4.120 0.001 0.000 0.297 109 V C -0.328 175.692 176.094 -0.123 0.000 1.027 109 V CA -0.693 61.425 62.300 -0.302 0.000 0.855 109 V CB 1.988 33.562 31.823 -0.414 0.000 0.995 109 V HN 0.356 nan 8.190 nan 0.000 0.424 110 V N 4.662 124.547 119.914 -0.049 0.000 2.398 110 V HA 0.527 4.648 4.120 0.001 0.000 0.286 110 V C -0.043 175.982 176.094 -0.116 0.000 1.026 110 V CA -0.498 61.797 62.300 -0.009 0.000 0.868 110 V CB 1.617 33.478 31.823 0.063 0.000 0.982 110 V HN 0.916 nan 8.190 nan 0.000 0.443 111 E N 3.066 123.212 120.200 -0.090 0.000 2.277 111 E HA 0.493 4.844 4.350 0.001 0.000 0.266 111 E C -0.975 175.593 176.600 -0.054 0.000 0.901 111 E CA -0.795 55.558 56.400 -0.078 0.000 0.782 111 E CB 2.567 32.261 29.700 -0.011 0.000 1.228 111 E HN 0.801 nan 8.360 nan 0.000 0.424 112 Q N 1.666 121.438 119.800 -0.047 0.000 2.274 112 Q HA 0.317 4.658 4.340 0.001 0.000 0.260 112 Q C -0.852 175.199 176.000 0.085 0.000 0.974 112 Q CA -0.910 54.942 55.803 0.081 0.000 0.876 112 Q CB 1.157 29.929 28.738 0.057 0.000 1.297 112 Q HN 0.270 nan 8.270 nan 0.000 0.446 113 D N 2.082 122.551 120.400 0.114 0.000 2.474 113 D HA -0.032 4.609 4.640 0.001 0.000 0.232 113 D C -0.274 176.057 176.300 0.051 0.000 1.177 113 D CA 0.543 54.585 54.000 0.070 0.000 0.876 113 D CB 0.563 41.399 40.800 0.059 0.000 1.208 113 D HN 0.338 nan 8.370 nan 0.000 0.464 114 R N 2.470 122.993 120.500 0.039 0.000 2.368 114 R HA 0.408 4.749 4.340 0.001 0.000 0.302 114 R C -1.796 174.517 176.300 0.021 0.000 1.002 114 R CA -1.411 54.706 56.100 0.028 0.000 0.929 114 R CB 0.016 30.333 30.300 0.029 0.000 1.073 114 R HN 0.388 nan 8.270 nan 0.000 0.464 115 P HA 0.079 nan 4.420 nan 0.000 0.296 115 P C 0.089 177.394 177.300 0.008 0.000 1.295 115 P CA -0.424 62.682 63.100 0.010 0.000 0.754 115 P CB 0.227 31.930 31.700 0.006 0.000 1.311 116 G N -1.713 107.090 108.800 0.005 0.000 2.639 116 G HA2 0.438 4.399 3.960 0.001 0.000 0.312 116 G HA3 0.438 4.399 3.960 0.001 0.000 0.312 116 G C 0.634 175.536 174.900 0.003 0.000 0.911 116 G CA 0.112 45.215 45.100 0.004 0.000 1.410 116 G HN 0.891 nan 8.290 nan 0.000 0.469 117 G N 1.609 110.411 108.800 0.004 0.000 2.234 117 G HA2 -0.175 3.786 3.960 0.001 0.000 0.153 117 G HA3 -0.175 3.786 3.960 0.001 0.000 0.153 117 G C 0.021 174.922 174.900 0.002 0.000 1.013 117 G CA -0.609 44.492 45.100 0.003 0.000 0.712 117 G HN 0.502 nan 8.290 nan 0.000 0.491 118 E N 2.069 122.271 120.200 0.003 0.000 2.042 118 E HA 0.227 4.578 4.350 0.001 0.000 0.260 118 E C -0.324 176.280 176.600 0.006 0.000 0.975 118 E CA -0.522 55.879 56.400 0.001 0.000 0.799 118 E CB 0.363 30.064 29.700 0.001 0.000 1.131 118 E HN 0.372 nan 8.360 nan 0.000 0.423 119 N N 2.319 121.021 118.700 0.004 0.000 2.520 119 N HA 0.075 4.816 4.740 0.001 0.000 0.273 119 N C -0.142 175.372 175.510 0.007 0.000 1.155 119 N CA -0.144 52.911 53.050 0.009 0.000 0.967 119 N CB 0.941 39.432 38.487 0.006 0.000 1.092 119 N HN 0.228 nan 8.380 nan 0.000 0.457 120 D N 1.472 121.890 120.400 0.029 0.000 2.368 120 D HA 0.208 4.849 4.640 0.001 0.000 0.240 120 D C 0.074 176.389 176.300 0.024 0.000 1.169 120 D CA 0.592 54.618 54.000 0.043 0.000 0.906 120 D CB 0.896 41.792 40.800 0.161 0.000 1.187 120 D HN 0.291 nan 8.370 nan 0.000 0.435 121 K N 0.327 120.732 120.400 0.007 0.000 2.477 121 K HA 0.623 4.943 4.320 0.001 0.000 0.255 121 K C -0.910 175.671 176.600 -0.031 0.000 0.952 121 K CA -0.829 55.443 56.287 -0.025 0.000 0.826 121 K CB 2.624 35.085 32.500 -0.065 0.000 1.331 121 K HN 0.343 nan 8.250 nan 0.000 0.437 122 I N 1.425 121.927 120.570 -0.114 0.000 2.433 122 I HA 0.463 4.634 4.170 0.001 0.000 0.292 122 I C -1.217 174.650 176.117 -0.417 0.000 1.001 122 I CA -0.623 60.509 61.300 -0.280 0.000 1.119 122 I CB 1.141 38.956 38.000 -0.308 0.000 1.289 122 I HN 0.596 nan 8.210 nan 0.000 0.438 123 R N 7.587 127.752 120.500 -0.558 0.000 2.686 123 R HA 0.468 4.809 4.340 0.001 0.000 0.283 123 R C -2.107 173.833 176.300 -0.599 0.000 0.978 123 R CA -0.641 55.187 56.100 -0.455 0.000 0.897 123 R CB 1.647 31.735 30.300 -0.354 0.000 1.192 123 R HN 0.625 nan 8.270 nan 0.000 0.457 124 W N 3.339 124.475 121.300 -0.274 0.000 2.689 124 W HA 0.376 5.036 4.660 0.001 0.000 0.340 124 W C -0.907 175.497 176.519 -0.191 0.000 1.060 124 W CA -0.707 56.552 57.345 -0.144 0.000 1.218 124 W CB 1.604 30.923 29.460 -0.234 0.000 1.410 124 W HN 0.497 nan 8.180 nan 0.000 0.528 125 Y N 0.633 121.134 120.300 0.335 0.000 2.446 125 Y HA 0.275 4.826 4.550 0.001 0.000 0.338 125 Y C 0.494 176.541 175.900 0.244 0.000 1.055 125 Y CA -0.681 57.554 58.100 0.226 0.000 1.101 125 Y CB 1.261 39.790 38.460 0.115 0.000 1.221 125 Y HN 0.247 nan 8.280 nan 0.000 0.460 126 C N 2.740 122.253 119.300 0.355 0.000 2.629 126 C HA 0.131 4.591 4.460 0.001 0.000 0.410 126 C C 1.762 176.867 174.990 0.192 0.000 1.339 126 C CA 0.306 59.488 59.018 0.273 0.000 1.810 126 C CB -1.062 26.829 27.740 0.253 0.000 2.549 126 C HN 1.052 nan 8.230 nan 0.000 0.589 127 S N 3.378 119.198 115.700 0.199 0.000 2.442 127 S HA -0.206 4.265 4.470 0.001 0.000 0.236 127 S C 1.708 176.372 174.600 0.108 0.000 1.007 127 S CA 1.696 59.978 58.200 0.137 0.000 0.965 127 S CB -0.558 62.734 63.200 0.154 0.000 0.773 127 S HN 0.982 nan 8.310 nan 0.000 0.504 128 H N 0.363 119.462 119.070 0.048 0.000 2.406 128 H HA 0.066 4.623 4.556 0.001 0.000 0.304 128 H C 2.150 177.482 175.328 0.007 0.000 1.042 128 H CA 1.638 57.700 56.048 0.024 0.000 1.360 128 H CB 0.220 30.004 29.762 0.037 0.000 1.448 128 H HN 0.644 nan 8.280 nan 0.000 0.553 129 C N -0.118 119.182 119.300 -0.001 0.000 3.230 129 C HA 0.479 4.940 4.460 0.001 0.000 0.300 129 C C 1.264 176.222 174.990 -0.054 0.000 1.292 129 C CA -0.188 58.791 59.018 -0.065 0.000 1.707 129 C CB 0.133 27.919 27.740 0.076 0.000 2.181 129 C HN 0.633 nan 8.230 nan 0.000 0.655 130 R N 0.060 120.548 120.500 -0.020 0.000 3.951 130 R HA -0.136 4.205 4.340 0.001 0.000 0.352 130 R C -0.215 176.187 176.300 0.171 0.000 1.178 130 R CA 0.839 56.906 56.100 -0.055 0.000 0.949 130 R CB -1.795 28.227 30.300 -0.464 0.000 1.452 130 R HN 0.687 nan 8.270 nan 0.000 0.540 131 Q N 0.472 120.374 119.800 0.169 0.000 2.443 131 Q HA 0.219 4.559 4.340 0.001 0.000 0.232 131 Q C 0.367 176.539 176.000 0.286 0.000 1.026 131 Q CA -0.028 55.875 55.803 0.167 0.000 0.924 131 Q CB 0.889 29.594 28.738 -0.055 0.000 1.256 131 Q HN -0.006 nan 8.270 nan 0.000 0.519 132 V N 2.321 122.354 119.914 0.198 0.000 2.485 132 V HA -0.056 4.065 4.120 0.001 0.000 0.287 132 V C 1.382 177.611 176.094 0.226 0.000 1.022 132 V CA 0.201 62.538 62.300 0.062 0.000 1.067 132 V CB 0.660 32.452 31.823 -0.051 0.000 0.967 132 V HN 0.629 nan 8.190 nan 0.000 0.479 133 V N 4.124 124.182 119.914 0.239 0.000 2.300 133 V HA 0.025 4.146 4.120 0.001 0.000 0.241 133 V C 0.790 177.098 176.094 0.357 0.000 1.034 133 V CA 1.209 63.706 62.300 0.329 0.000 1.021 133 V CB -0.193 31.865 31.823 0.391 0.000 0.662 133 V HN 0.926 nan 8.190 nan 0.000 0.458 134 H N -0.242 118.969 119.070 0.235 0.000 2.865 134 H HA 0.462 5.018 4.556 0.001 0.000 0.362 134 H C -1.368 174.091 175.328 0.218 0.000 1.114 134 H CA -0.497 55.688 56.048 0.227 0.000 1.208 134 H CB 2.190 32.124 29.762 0.286 0.000 1.727 134 H HN 0.340 nan 8.280 nan 0.000 0.534 135 E N 3.156 123.085 120.200 -0.451 0.000 2.246 135 E HA 0.256 4.607 4.350 0.001 0.000 0.266 135 E C -1.542 174.784 176.600 -0.456 0.000 0.880 135 E CA -0.605 55.586 56.400 -0.350 0.000 0.762 135 E CB 1.917 31.498 29.700 -0.199 0.000 1.180 135 E HN 0.449 nan 8.360 nan 0.000 0.416 136 S N 3.669 119.222 115.700 -0.246 0.000 2.478 136 S HA 0.248 4.718 4.470 0.001 0.000 0.312 136 S C -0.724 173.847 174.600 -0.048 0.000 1.094 136 S CA -0.699 57.446 58.200 -0.092 0.000 1.081 136 S CB 1.387 64.644 63.200 0.096 0.000 1.007 136 S HN 0.613 nan 8.310 nan 0.000 0.475 137 E N 4.218 124.402 120.200 -0.027 0.000 2.259 137 E HA 0.375 4.726 4.350 0.001 0.000 0.281 137 E C -0.879 175.729 176.600 0.013 0.000 1.027 137 E CA -0.482 55.911 56.400 -0.012 0.000 0.838 137 E CB 0.632 30.325 29.700 -0.012 0.000 1.066 137 E HN 0.647 nan 8.360 nan 0.000 0.401 138 L N 4.170 125.405 121.223 0.020 0.000 2.289 138 L HA 0.175 4.516 4.340 0.001 0.000 0.285 138 L C 1.080 177.967 176.870 0.028 0.000 1.049 138 L CA -0.697 54.161 54.840 0.031 0.000 0.804 138 L CB 1.425 43.506 42.059 0.037 0.000 1.195 138 L HN 0.512 nan 8.230 nan 0.000 0.428 139 Q N 3.642 123.458 119.800 0.028 0.000 2.431 139 Q HA -0.024 4.316 4.340 0.001 0.000 0.210 139 Q C 0.745 176.758 176.000 0.022 0.000 0.958 139 Q CA 0.102 55.919 55.803 0.023 0.000 0.957 139 Q CB 0.042 28.795 28.738 0.024 0.000 1.007 139 Q HN 0.767 nan 8.270 nan 0.000 0.511 140 M N -2.188 117.427 119.600 0.025 0.000 3.046 140 M HA -0.201 4.280 4.480 0.001 0.000 0.221 140 M C -1.522 174.791 176.300 0.023 0.000 0.559 140 M CA 0.596 55.911 55.300 0.024 0.000 0.844 140 M CB -0.836 31.776 32.600 0.019 0.000 3.005 140 M HN 0.140 nan 8.290 nan 0.000 0.304 141 L N -0.337 120.899 121.223 0.021 0.000 2.424 141 L HA 0.545 4.886 4.340 0.001 0.000 0.258 141 L C 0.548 177.427 176.870 0.016 0.000 0.995 141 L CA 0.131 54.981 54.840 0.018 0.000 0.821 141 L CB 1.753 43.822 42.059 0.015 0.000 1.383 141 L HN 0.206 nan 8.230 nan 0.000 0.410 142 D N 1.391 121.799 120.400 0.012 0.000 2.911 142 D HA -0.195 4.446 4.640 0.001 0.000 0.227 142 D C -0.415 175.889 176.300 0.006 0.000 1.164 142 D CA 0.733 54.738 54.000 0.009 0.000 0.782 142 D CB -0.619 40.189 40.800 0.013 0.000 1.094 142 D HN 0.344 nan 8.370 nan 0.000 0.425 143 L N -0.737 120.489 121.223 0.006 0.000 2.628 143 L HA 0.340 4.681 4.340 0.001 0.000 0.274 143 L C 2.087 178.945 176.870 -0.021 0.000 1.209 143 L CA 1.126 55.964 54.840 -0.004 0.000 0.930 143 L CB 0.120 42.183 42.059 0.007 0.000 1.183 143 L HN 0.354 nan 8.230 nan 0.000 0.492 144 G N 1.653 110.436 108.800 -0.028 0.000 3.330 144 G HA2 -0.267 3.694 3.960 0.001 0.000 0.197 144 G HA3 -0.267 3.694 3.960 0.001 0.000 0.197 144 G C 0.854 175.752 174.900 -0.003 0.000 1.284 144 G CA 0.204 45.288 45.100 -0.025 0.000 0.921 144 G HN 0.598 nan 8.290 nan 0.000 0.466 145 T N -0.923 113.636 114.554 0.007 0.000 3.081 145 T HA 0.249 4.599 4.350 0.001 0.000 0.255 145 T C 1.916 176.633 174.700 0.027 0.000 1.113 145 T CA 1.685 63.797 62.100 0.021 0.000 1.082 145 T CB 0.306 69.188 68.868 0.022 0.000 0.939 145 T HN 0.362 nan 8.240 nan 0.000 0.506 146 Q N 0.544 120.357 119.800 0.021 0.000 2.250 146 Q HA 0.113 4.454 4.340 0.001 0.000 0.200 146 Q C 2.202 178.223 176.000 0.035 0.000 0.941 146 Q CA 0.836 56.659 55.803 0.032 0.000 0.872 146 Q CB 0.060 28.815 28.738 0.028 0.000 0.965 146 Q HN 0.470 nan 8.270 nan 0.000 0.480 147 V N 1.038 120.954 119.914 0.003 0.000 3.444 147 V HA -0.142 3.979 4.120 0.001 0.000 0.271 147 V C 1.828 177.938 176.094 0.028 0.000 1.188 147 V CA 1.301 63.592 62.300 -0.016 0.000 1.168 147 V CB -0.318 31.446 31.823 -0.098 0.000 0.810 147 V HN 0.193 nan 8.190 nan 0.000 0.500 148 K N 0.912 121.339 120.400 0.045 0.000 2.306 148 K HA 0.001 4.322 4.320 0.001 0.000 0.200 148 K C 2.077 178.729 176.600 0.087 0.000 1.083 148 K CA 0.651 56.977 56.287 0.064 0.000 0.959 148 K CB 0.207 32.736 32.500 0.047 0.000 0.994 148 K HN 0.597 nan 8.250 nan 0.000 0.492 149 E N -0.230 120.018 120.200 0.079 0.000 2.482 149 E HA -0.019 4.332 4.350 0.001 0.000 0.196 149 E C 1.273 177.946 176.600 0.121 0.000 1.047 149 E CA 0.790 57.240 56.400 0.084 0.000 0.869 149 E CB 0.308 30.047 29.700 0.064 0.000 0.836 149 E HN 0.264 nan 8.360 nan 0.000 0.520 150 A N 1.266 124.184 122.820 0.164 0.000 1.924 150 A HA 0.136 4.457 4.320 0.001 0.000 0.211 150 A C 2.136 179.942 177.584 0.371 0.000 1.198 150 A CA 0.393 52.587 52.037 0.262 0.000 0.657 150 A CB -0.327 18.837 19.000 0.274 0.000 0.852 150 A HN 0.240 nan 8.150 nan 0.000 0.454 151 I N -0.241 120.547 120.570 0.364 0.000 2.179 151 I HA -0.258 3.913 4.170 0.001 0.000 0.242 151 I C 2.510 178.780 176.117 0.254 0.000 1.088 151 I CA 1.344 62.893 61.300 0.415 0.000 1.357 151 I CB -0.316 37.871 38.000 0.312 0.000 1.051 151 I HN 0.354 nan 8.210 nan 0.000 0.409 152 L N 0.843 122.164 121.223 0.163 0.000 2.012 152 L HA -0.290 4.051 4.340 0.001 0.000 0.210 152 L C 2.223 179.128 176.870 0.058 0.000 1.073 152 L CA 2.084 56.978 54.840 0.089 0.000 0.748 152 L CB -0.346 41.754 42.059 0.068 0.000 0.891 152 L HN 0.291 nan 8.230 nan 0.000 0.431 153 D N -1.087 119.362 120.400 0.081 0.000 2.219 153 D HA -0.256 4.385 4.640 0.001 0.000 0.205 153 D C 1.957 178.256 176.300 -0.003 0.000 0.970 153 D CA 0.997 55.020 54.000 0.040 0.000 0.851 153 D CB -0.121 40.722 40.800 0.071 0.000 0.943 153 D HN 0.420 nan 8.370 nan 0.000 0.488 154 F N 1.039 120.882 119.950 -0.178 0.000 2.128 154 F HA 0.002 4.529 4.527 0.001 0.000 0.295 154 F C 2.203 177.817 175.800 -0.310 0.000 1.100 154 F CA 1.094 58.851 58.000 -0.405 0.000 1.260 154 F CB 0.061 38.593 39.000 -0.780 0.000 1.009 154 F HN -0.095 nan 8.300 nan 0.000 0.476 155 E N -0.115 120.007 120.200 -0.131 0.000 2.267 155 E HA -0.242 4.109 4.350 0.001 0.000 0.197 155 E C 1.203 177.669 176.600 -0.223 0.000 0.998 155 E CA 1.369 57.660 56.400 -0.183 0.000 0.830 155 E CB -0.207 29.460 29.700 -0.055 0.000 0.751 155 E HN 0.498 nan 8.360 nan 0.000 0.491 156 N N -0.104 118.481 118.700 -0.191 0.000 2.368 156 N HA -0.036 4.705 4.740 0.001 0.000 0.178 156 N C -0.291 175.102 175.510 -0.195 0.000 1.076 156 N CA 0.211 53.164 53.050 -0.161 0.000 0.889 156 N CB 0.686 39.116 38.487 -0.096 0.000 1.040 156 N HN -0.077 nan 8.380 nan 0.000 0.463 157 D N 0.659 120.901 120.400 -0.263 0.000 2.443 157 D HA 0.071 4.712 4.640 0.001 0.000 0.221 157 D C 1.314 177.416 176.300 -0.331 0.000 1.097 157 D CA -0.247 53.599 54.000 -0.255 0.000 0.865 157 D CB 1.169 41.828 40.800 -0.236 0.000 1.034 157 D HN -0.045 nan 8.370 nan 0.000 0.511 158 V N 1.993 121.759 119.914 -0.247 0.000 2.515 158 V HA -0.126 3.995 4.120 0.001 0.000 0.250 158 V C 1.765 177.741 176.094 -0.197 0.000 1.058 158 V CA 1.061 63.220 62.300 -0.235 0.000 1.064 158 V CB -0.541 31.184 31.823 -0.164 0.000 0.675 158 V HN 0.415 nan 8.190 nan 0.000 0.461 159 E N 0.808 120.914 120.200 -0.156 0.000 2.152 159 E HA -0.190 4.161 4.350 0.001 0.000 0.192 159 E C 2.131 178.661 176.600 -0.116 0.000 0.983 159 E CA 1.171 57.509 56.400 -0.103 0.000 0.818 159 E CB -0.088 29.573 29.700 -0.067 0.000 0.758 159 E HN 0.637 nan 8.360 nan 0.000 0.467 160 K N 1.154 121.428 120.400 -0.210 0.000 2.057 160 K HA -0.059 4.262 4.320 0.001 0.000 0.206 160 K C 2.060 178.509 176.600 -0.250 0.000 1.050 160 K CA 0.810 56.930 56.287 -0.277 0.000 0.935 160 K CB 0.128 32.356 32.500 -0.454 0.000 0.715 160 K HN -0.133 nan 8.250 nan 0.000 0.439 161 R N -0.048 120.151 120.500 -0.502 0.000 2.316 161 R HA 0.026 4.366 4.340 0.001 0.000 0.202 161 R C -0.205 176.000 176.300 -0.159 0.000 1.029 161 R CA 0.531 56.285 56.100 -0.578 0.000 1.018 161 R CB 0.223 30.035 30.300 -0.814 0.000 0.888 161 R HN 0.046 nan 8.270 nan 0.000 0.471 162 T N 0.175 114.678 114.554 -0.084 0.000 2.749 162 T HA 0.049 4.400 4.350 0.001 0.000 0.295 162 T C -0.287 174.467 174.700 0.089 0.000 0.936 162 T CA -0.370 61.729 62.100 -0.002 0.000 1.060 162 T CB 1.085 69.942 68.868 -0.018 0.000 0.904 162 T HN 0.188 nan 8.240 nan 0.000 0.500 163 C N 5.612 124.984 119.300 0.120 0.000 2.638 163 C HA 0.135 4.595 4.460 0.001 0.000 0.410 163 C C 1.855 176.923 174.990 0.130 0.000 1.404 163 C CA -0.520 58.609 59.018 0.185 0.000 1.651 163 C CB -1.932 25.935 27.740 0.212 0.000 2.495 163 C HN 0.986 nan 8.230 nan 0.000 0.606 164 F N 4.555 124.462 119.950 -0.073 0.000 2.269 164 F HA -0.064 4.464 4.527 0.002 0.000 0.301 164 F C 2.097 177.741 175.800 -0.261 0.000 1.082 164 F CA 1.927 59.788 58.000 -0.232 0.000 1.360 164 F CB -0.230 38.532 39.000 -0.396 0.000 1.041 164 F HN 0.801 nan 8.300 nan 0.000 0.512 165 H N -1.396 117.713 119.070 0.065 0.000 2.300 165 H HA -0.020 4.537 4.556 0.001 0.000 0.312 165 H C 2.419 177.727 175.328 -0.033 0.000 1.057 165 H CA 1.800 57.848 56.048 0.001 0.000 1.380 165 H CB -1.101 28.728 29.762 0.113 0.000 1.424 165 H HN 0.411 nan 8.280 nan 0.000 0.534 166 C N 0.523 119.921 119.300 0.164 0.000 2.696 166 C HA 0.361 4.822 4.460 0.001 0.000 0.264 166 C C 1.039 176.034 174.990 0.009 0.000 1.288 166 C CA -0.461 58.615 59.018 0.098 0.000 1.717 166 C CB -0.379 27.488 27.740 0.212 0.000 1.893 166 C HN 0.397 nan 8.230 nan 0.000 0.577 167 K N 0.450 120.849 120.400 -0.002 0.000 3.407 167 K HA -0.134 4.187 4.320 0.001 0.000 0.312 167 K C 0.066 176.652 176.600 -0.023 0.000 1.302 167 K CA 1.226 57.493 56.287 -0.033 0.000 0.931 167 K CB -2.586 29.871 32.500 -0.072 0.000 1.257 167 K HN 0.714 nan 8.250 nan 0.000 0.454 168 T N 0.983 115.538 114.554 0.001 0.000 2.928 168 T HA 0.192 4.543 4.350 0.001 0.000 0.305 168 T C 0.153 174.865 174.700 0.020 0.000 1.035 168 T CA -0.393 61.704 62.100 -0.005 0.000 1.145 168 T CB 0.512 69.400 68.868 0.033 0.000 0.963 168 T HN 0.185 nan 8.240 nan 0.000 0.545 169 L N 4.456 125.678 121.223 -0.001 0.000 2.315 169 L HA 0.304 4.645 4.340 0.001 0.000 0.283 169 L C -0.102 176.783 176.870 0.026 0.000 1.089 169 L CA -0.294 54.537 54.840 -0.016 0.000 0.833 169 L CB -0.128 41.908 42.059 -0.039 0.000 1.170 169 L HN 0.453 nan 8.230 nan 0.000 0.442 170 N N 4.684 123.396 118.700 0.021 0.000 2.402 170 N HA 0.117 4.858 4.740 0.001 0.000 0.252 170 N C -0.503 175.048 175.510 0.069 0.000 1.118 170 N CA -0.174 52.936 53.050 0.100 0.000 0.945 170 N CB 0.112 38.714 38.487 0.192 0.000 1.147 170 N HN 0.555 nan 8.380 nan 0.000 0.495 171 Y N 0.000 120.307 120.300 0.012 0.000 2.660 171 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 171 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 171 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 171 Y HN 0.000 nan 8.280 nan 0.000 0.758