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 3h6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFEDGFYTIL HLAEGQHPNS KIPGGMYASS KDGKDVPVTA EPLGPQSKIR DATA SEQUENCE WWIARDPQAG DDMYTITEFR IDNSIPGQWS RSPVETEVPV YLYDRIKAEE DATA SEQUENCE TGYTCAWRIQ PADHGADGVY HIVGNVRIGS TDWADLREEY GEPQVYMKPV DATA SEQUENCE PVIPNVYIPR WFILGYEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 175.017 174.900 0.195 0.000 0.946 1 G CA 0.000 45.211 45.100 0.185 0.000 0.502 2 F N 2.695 122.677 119.950 0.053 0.000 2.608 2 F HA 0.404 4.934 4.527 0.005 0.000 0.380 2 F C 0.822 176.612 175.800 -0.016 0.000 1.083 2 F CA 0.208 58.116 58.000 -0.154 0.000 1.266 2 F CB 0.547 39.152 39.000 -0.659 0.000 1.076 2 F HN 0.317 nan 8.300 nan 0.000 0.574 3 E N 3.816 123.672 120.200 -0.575 0.000 2.301 3 E HA 0.084 4.436 4.350 0.005 0.000 0.275 3 E C -0.744 175.734 176.600 -0.204 0.000 1.030 3 E CA -0.804 55.437 56.400 -0.264 0.000 0.852 3 E CB 0.602 30.163 29.700 -0.233 0.000 1.060 3 E HN 0.517 nan 8.360 nan 0.000 0.401 4 D N 0.870 121.258 120.400 -0.021 0.000 2.423 4 D HA 0.391 5.034 4.640 0.005 0.000 0.238 4 D C 0.248 176.387 176.300 -0.267 0.000 1.142 4 D CA 0.708 54.660 54.000 -0.080 0.000 0.884 4 D CB 1.197 41.959 40.800 -0.063 0.000 1.199 4 D HN 0.573 nan 8.370 nan 0.000 0.438 5 G N -0.230 108.237 108.800 -0.555 0.000 2.321 5 G HA2 0.305 4.268 3.960 0.005 0.000 0.296 5 G HA3 0.305 4.268 3.960 0.005 0.000 0.296 5 G C -1.988 172.471 174.900 -0.735 0.000 1.287 5 G CA -0.948 43.705 45.100 -0.745 0.000 0.846 5 G HN 0.245 nan 8.290 nan 0.000 0.508 6 F N 1.453 120.988 119.950 -0.692 0.000 2.375 6 F HA 0.827 5.358 4.527 0.006 0.000 0.361 6 F C -1.106 174.493 175.800 -0.335 0.000 1.117 6 F CA -1.432 56.446 58.000 -0.204 0.000 1.037 6 F CB 0.776 39.793 39.000 0.028 0.000 1.192 6 F HN 0.394 nan 8.300 nan 0.000 0.452 7 Y N 1.472 121.725 120.300 -0.077 0.000 2.598 7 Y HA 0.596 5.149 4.550 0.004 0.000 0.340 7 Y C 0.272 176.129 175.900 -0.072 0.000 1.038 7 Y CA -0.952 57.105 58.100 -0.071 0.000 1.100 7 Y CB 2.088 40.532 38.460 -0.027 0.000 1.281 7 Y HN 0.521 nan 8.280 nan 0.000 0.488 8 T N -0.365 114.303 114.554 0.190 0.000 2.888 8 T HA 0.781 5.134 4.350 0.005 0.000 0.284 8 T C -0.772 174.129 174.700 0.336 0.000 1.017 8 T CA -0.690 61.566 62.100 0.260 0.000 1.022 8 T CB 1.179 70.162 68.868 0.192 0.000 1.013 8 T HN 0.452 nan 8.240 nan 0.000 0.465 9 I N 2.701 123.537 120.570 0.443 0.000 2.493 9 I HA 0.286 4.459 4.170 0.005 0.000 0.279 9 I C -1.053 175.337 176.117 0.455 0.000 1.045 9 I CA -0.937 60.525 61.300 0.269 0.000 1.106 9 I CB 1.606 39.534 38.000 -0.120 0.000 1.216 9 I HN 0.457 nan 8.210 nan 0.000 0.459 10 L N 6.782 128.220 121.223 0.358 0.000 2.265 10 L HA 0.405 4.748 4.340 0.005 0.000 0.288 10 L C 0.028 177.069 176.870 0.285 0.000 1.058 10 L CA -0.046 54.812 54.840 0.030 0.000 0.809 10 L CB 0.543 42.512 42.059 -0.150 0.000 1.179 10 L HN 0.444 nan 8.230 nan 0.000 0.429 11 H N 4.821 123.946 119.070 0.092 0.000 2.848 11 H HA 0.384 4.943 4.556 0.005 0.000 0.341 11 H C -1.125 174.053 175.328 -0.251 0.000 1.060 11 H CA 0.279 56.129 56.048 -0.331 0.000 1.444 11 H CB 0.495 30.014 29.762 -0.406 0.000 1.446 11 H HN 0.661 nan 8.280 nan 0.000 0.583 12 L N 5.193 125.896 121.223 -0.866 0.000 2.316 12 L HA 0.499 4.842 4.340 0.005 0.000 0.280 12 L C 0.142 176.673 176.870 -0.565 0.000 1.006 12 L CA -0.924 53.605 54.840 -0.519 0.000 0.836 12 L CB 1.394 43.297 42.059 -0.259 0.000 1.221 12 L HN 0.747 nan 8.230 nan 0.000 0.418 13 A N 2.800 125.411 122.820 -0.348 0.000 2.313 13 A HA 0.227 4.550 4.320 0.005 0.000 0.261 13 A C 0.174 177.573 177.584 -0.309 0.000 1.090 13 A CA -0.330 51.580 52.037 -0.213 0.000 0.807 13 A CB 0.406 19.345 19.000 -0.103 0.000 1.055 13 A HN 0.767 nan 8.150 nan 0.000 0.492 14 E N -0.215 119.580 120.200 -0.675 0.000 2.465 14 E HA 0.320 4.672 4.350 0.005 0.000 0.260 14 E C 1.236 177.578 176.600 -0.429 0.000 0.980 14 E CA 1.128 56.914 56.400 -1.024 0.000 0.927 14 E CB -0.053 28.914 29.700 -1.223 0.000 0.934 14 E HN 1.416 nan 8.360 nan 0.000 0.459 15 G N 3.438 112.067 108.800 -0.284 0.000 2.225 15 G HA2 -0.376 3.587 3.960 0.005 0.000 0.254 15 G HA3 -0.376 3.587 3.960 0.005 0.000 0.254 15 G C 0.276 175.109 174.900 -0.113 0.000 0.988 15 G CA 0.426 45.428 45.100 -0.163 0.000 0.625 15 G HN 0.631 nan 8.290 nan 0.000 0.527 16 Q N 0.548 120.271 119.800 -0.127 0.000 2.311 16 Q HA 0.380 4.723 4.340 0.005 0.000 0.272 16 Q C 0.124 176.082 176.000 -0.071 0.000 1.012 16 Q CA -0.443 55.301 55.803 -0.098 0.000 0.891 16 Q CB 0.246 28.904 28.738 -0.133 0.000 1.201 16 Q HN 0.532 nan 8.270 nan 0.000 0.391 17 H N 5.877 124.857 119.070 -0.151 0.000 2.668 17 H HA 0.228 4.787 4.556 0.004 0.000 0.303 17 H C -2.144 173.033 175.328 -0.252 0.000 1.074 17 H CA -2.199 53.740 56.048 -0.181 0.000 1.406 17 H CB 1.368 31.046 29.762 -0.139 0.000 1.442 17 H HN 0.552 nan 8.280 nan 0.000 0.482 18 P HA -0.178 nan 4.420 nan 0.000 0.216 18 P C 0.487 177.158 177.300 -1.048 0.000 1.153 18 P CA 1.378 63.835 63.100 -1.072 0.000 0.858 18 P CB 0.363 31.066 31.700 -1.662 0.000 0.789 19 N N -1.177 116.662 118.700 -1.435 0.000 2.322 19 N HA 0.020 4.763 4.740 0.005 0.000 0.194 19 N C 0.522 175.814 175.510 -0.364 0.000 1.126 19 N CA 0.183 52.800 53.050 -0.723 0.000 0.845 19 N CB -0.180 38.114 38.487 -0.323 0.000 0.976 19 N HN 0.089 nan 8.380 nan 0.000 0.475 20 S N 0.857 116.339 115.700 -0.363 0.000 2.537 20 S HA -0.073 4.400 4.470 0.005 0.000 0.280 20 S C 1.309 175.926 174.600 0.030 0.000 1.335 20 S CA 0.430 58.664 58.200 0.057 0.000 1.025 20 S CB 0.825 64.036 63.200 0.019 0.000 0.836 20 S HN 0.223 nan 8.310 nan 0.000 0.523 21 K N 1.578 122.012 120.400 0.057 0.000 2.350 21 K HA 0.165 4.487 4.320 0.005 0.000 0.196 21 K C 0.692 177.313 176.600 0.035 0.000 1.084 21 K CA -0.202 56.111 56.287 0.043 0.000 0.967 21 K CB -0.088 32.437 32.500 0.042 0.000 0.950 21 K HN 0.667 nan 8.250 nan 0.000 0.512 22 I N 4.451 125.039 120.570 0.030 0.000 2.826 22 I HA -0.048 4.125 4.170 0.005 0.000 0.295 22 I C -2.115 174.021 176.117 0.031 0.000 1.213 22 I CA -1.423 59.891 61.300 0.024 0.000 1.436 22 I CB 0.314 38.323 38.000 0.015 0.000 1.348 22 I HN 0.035 nan 8.210 nan 0.000 0.570 23 P HA 0.322 nan 4.420 nan 0.000 0.275 23 P C 0.281 177.610 177.300 0.048 0.000 1.266 23 P CA 0.370 63.500 63.100 0.050 0.000 0.793 23 P CB 0.897 32.625 31.700 0.047 0.000 1.074 24 G N -1.571 107.270 108.800 0.068 0.000 2.255 24 G HA2 -0.120 3.843 3.960 0.005 0.000 0.196 24 G HA3 -0.120 3.843 3.960 0.005 0.000 0.196 24 G C 0.571 175.512 174.900 0.068 0.000 0.998 24 G CA -0.101 45.037 45.100 0.062 0.000 0.656 24 G HN 0.862 nan 8.290 nan 0.000 0.490 25 G N 0.751 109.593 108.800 0.069 0.000 2.391 25 G HA2 0.419 4.382 3.960 0.005 0.000 0.234 25 G HA3 0.419 4.382 3.960 0.005 0.000 0.234 25 G C 0.240 175.168 174.900 0.046 0.000 1.284 25 G CA 0.381 45.486 45.100 0.008 0.000 0.873 25 G HN 0.255 nan 8.290 nan 0.000 0.549 26 M N 1.935 121.530 119.600 -0.008 0.000 2.227 26 M HA 0.338 4.821 4.480 0.005 0.000 0.335 26 M C -1.174 175.176 176.300 0.083 0.000 1.053 26 M CA -0.794 54.572 55.300 0.110 0.000 0.973 26 M CB 1.784 34.446 32.600 0.104 0.000 1.623 26 M HN 0.494 nan 8.290 nan 0.000 0.434 27 Y N 0.592 121.045 120.300 0.255 0.000 2.387 27 Y HA 0.628 5.180 4.550 0.003 0.000 0.336 27 Y C 0.777 176.897 175.900 0.367 0.000 1.067 27 Y CA -0.842 57.456 58.100 0.329 0.000 1.114 27 Y CB 1.466 40.080 38.460 0.257 0.000 1.208 27 Y HN 0.783 nan 8.280 nan 0.000 0.458 28 A N 2.148 125.313 122.820 0.576 0.000 2.531 28 A HA 0.385 4.708 4.320 0.005 0.000 0.236 28 A C 0.189 178.207 177.584 0.722 0.000 1.062 28 A CA 0.297 52.626 52.037 0.486 0.000 0.760 28 A CB 0.060 19.205 19.000 0.243 0.000 0.995 28 A HN 0.571 nan 8.150 nan 0.000 0.501 29 S N 0.076 116.133 115.700 0.595 0.000 2.549 29 S HA 0.513 4.986 4.470 0.005 0.000 0.280 29 S C 0.561 175.410 174.600 0.414 0.000 1.109 29 S CA 0.039 58.510 58.200 0.452 0.000 0.905 29 S CB 1.412 64.760 63.200 0.247 0.000 1.081 29 S HN 1.472 nan 8.310 nan 0.000 0.477 30 S N 3.242 119.020 115.700 0.130 0.000 2.597 30 S HA 0.104 4.577 4.470 0.005 0.000 0.224 30 S C 1.347 175.983 174.600 0.059 0.000 0.955 30 S CA -0.171 58.084 58.200 0.092 0.000 0.933 30 S CB -0.304 62.800 63.200 -0.160 0.000 0.788 30 S HN 0.824 nan 8.310 nan 0.000 0.488 31 K N 1.155 121.593 120.400 0.063 0.000 2.281 31 K HA -0.115 4.208 4.320 0.005 0.000 0.203 31 K C 0.322 176.949 176.600 0.044 0.000 1.046 31 K CA 1.549 57.863 56.287 0.045 0.000 0.938 31 K CB -0.334 32.195 32.500 0.048 0.000 0.737 31 K HN 0.164 nan 8.250 nan 0.000 0.458 32 D N 1.020 121.451 120.400 0.051 0.000 2.355 32 D HA 0.115 4.758 4.640 0.005 0.000 0.218 32 D C 0.861 177.191 176.300 0.051 0.000 1.004 32 D CA 1.098 55.121 54.000 0.038 0.000 0.880 32 D CB 0.482 41.291 40.800 0.016 0.000 0.911 32 D HN 0.517 nan 8.370 nan 0.000 0.528 33 G N 0.677 109.519 108.800 0.068 0.000 2.796 33 G HA2 -0.245 3.718 3.960 0.005 0.000 0.571 33 G HA3 -0.245 3.718 3.960 0.005 0.000 0.571 33 G C -0.393 174.579 174.900 0.118 0.000 1.370 33 G CA -0.808 44.340 45.100 0.081 0.000 0.856 33 G HN 0.152 nan 8.290 nan 0.000 0.538 34 K N 0.520 120.999 120.400 0.131 0.000 2.276 34 K HA 0.379 4.701 4.320 0.005 0.000 0.259 34 K C 0.472 177.201 176.600 0.214 0.000 1.001 34 K CA 0.454 56.855 56.287 0.190 0.000 0.927 34 K CB 0.224 32.824 32.500 0.166 0.000 0.969 34 K HN 0.641 nan 8.250 nan 0.000 0.490 35 D N -1.372 119.242 120.400 0.358 0.000 3.006 35 D HA -0.148 4.495 4.640 0.005 0.000 0.205 35 D C -0.263 176.304 176.300 0.446 0.000 1.075 35 D CA 1.299 55.560 54.000 0.435 0.000 1.000 35 D CB -1.576 39.339 40.800 0.192 0.000 1.097 35 D HN 0.341 nan 8.370 nan 0.000 0.426 36 V N -5.246 114.867 119.914 0.331 0.000 3.167 36 V HA 0.858 4.981 4.120 0.005 0.000 0.310 36 V C -2.765 173.314 176.094 -0.025 0.000 1.207 36 V CA -2.179 60.247 62.300 0.210 0.000 1.059 36 V CB 2.190 34.062 31.823 0.082 0.000 1.079 36 V HN -0.314 nan 8.190 nan 0.000 0.446 37 P HA 0.273 nan 4.420 nan 0.000 0.272 37 P C -0.482 176.654 177.300 -0.274 0.000 1.223 37 P CA -0.092 62.695 63.100 -0.523 0.000 0.784 37 P CB 0.589 31.967 31.700 -0.535 0.000 0.923 38 V N 2.203 121.921 119.914 -0.328 0.000 2.637 38 V HA 0.135 4.257 4.120 0.005 0.000 0.296 38 V C 1.039 177.033 176.094 -0.168 0.000 1.046 38 V CA 0.749 62.906 62.300 -0.239 0.000 1.066 38 V CB 0.674 32.149 31.823 -0.579 0.000 0.968 38 V HN 0.637 nan 8.190 nan 0.000 0.483 39 T N 2.981 117.516 114.554 -0.032 0.000 2.780 39 T HA 0.871 5.224 4.350 0.005 0.000 0.263 39 T C -0.363 174.393 174.700 0.093 0.000 0.993 39 T CA 0.152 62.255 62.100 0.005 0.000 1.010 39 T CB 1.678 70.551 68.868 0.008 0.000 1.642 39 T HN 1.053 nan 8.240 nan 0.000 0.587 40 A N 0.379 123.267 122.820 0.114 0.000 2.587 40 A HA 0.786 5.108 4.320 0.005 0.000 0.293 40 A C -1.328 176.355 177.584 0.166 0.000 1.087 40 A CA -0.680 51.471 52.037 0.189 0.000 0.692 40 A CB 1.418 20.532 19.000 0.191 0.000 1.291 40 A HN 0.934 nan 8.150 nan 0.000 0.407 41 E N 0.256 120.588 120.200 0.219 0.000 2.423 41 E HA 0.665 5.018 4.350 0.005 0.000 0.280 41 E C -3.199 173.554 176.600 0.254 0.000 1.030 41 E CA -1.876 54.633 56.400 0.183 0.000 0.812 41 E CB 2.342 32.124 29.700 0.137 0.000 1.313 41 E HN 0.377 nan 8.360 nan 0.000 0.456 42 P HA 0.251 nan 4.420 nan 0.000 0.284 42 P C -0.040 177.361 177.300 0.169 0.000 1.292 42 P CA -0.668 62.583 63.100 0.251 0.000 0.800 42 P CB 0.779 32.577 31.700 0.163 0.000 1.188 43 L N -0.316 120.991 121.223 0.140 0.000 2.514 43 L HA 0.441 4.784 4.340 0.005 0.000 0.280 43 L C 1.218 178.099 176.870 0.018 0.000 1.223 43 L CA 0.789 55.627 54.840 -0.004 0.000 0.864 43 L CB -0.594 41.469 42.059 0.007 0.000 1.118 43 L HN 0.640 nan 8.230 nan 0.000 0.494 44 G N 2.083 110.876 108.800 -0.011 0.000 2.547 44 G HA2 0.350 4.313 3.960 0.005 0.000 0.291 44 G HA3 0.350 4.313 3.960 0.005 0.000 0.291 44 G C -2.424 172.473 174.900 -0.005 0.000 1.471 44 G CA -0.471 44.633 45.100 0.005 0.000 0.798 44 G HN 0.390 nan 8.290 nan 0.000 0.504 45 P HA -0.044 nan 4.420 nan 0.000 0.226 45 P C 0.580 177.886 177.300 0.010 0.000 1.153 45 P CA 1.023 64.126 63.100 0.004 0.000 0.777 45 P CB 0.523 32.229 31.700 0.010 0.000 0.794 46 Q N 0.152 119.959 119.800 0.013 0.000 2.165 46 Q HA 0.145 4.488 4.340 0.005 0.000 0.245 46 Q C 0.321 176.331 176.000 0.017 0.000 0.841 46 Q CA -0.309 55.506 55.803 0.019 0.000 1.078 46 Q CB 0.655 29.406 28.738 0.022 0.000 1.169 46 Q HN 0.228 nan 8.270 nan 0.000 0.475 47 S N 0.408 116.110 115.700 0.004 0.000 2.584 47 S HA 0.247 4.720 4.470 0.005 0.000 0.270 47 S C 0.166 174.761 174.600 -0.010 0.000 1.346 47 S CA -0.383 57.816 58.200 -0.002 0.000 1.018 47 S CB 1.033 64.213 63.200 -0.033 0.000 0.899 47 S HN 0.154 nan 8.310 nan 0.000 0.542 48 K N 1.432 121.824 120.400 -0.014 0.000 2.842 48 K HA 0.333 4.656 4.320 0.005 0.000 0.176 48 K C -0.201 176.320 176.600 -0.132 0.000 1.080 48 K CA -0.036 56.219 56.287 -0.053 0.000 0.954 48 K CB 0.200 32.682 32.500 -0.031 0.000 1.203 48 K HN 0.768 nan 8.250 nan 0.000 0.611 49 I N -2.560 117.913 120.570 -0.162 0.000 3.947 49 I HA 0.313 4.486 4.170 0.005 0.000 0.327 49 I C -0.216 175.744 176.117 -0.262 0.000 1.519 49 I CA -0.684 60.551 61.300 -0.109 0.000 1.122 49 I CB 0.283 38.275 38.000 -0.013 0.000 1.146 49 I HN -0.041 nan 8.210 nan 0.000 0.442 50 R N 1.280 121.461 120.500 -0.533 0.000 2.532 50 R HA 0.518 4.861 4.340 0.005 0.000 0.295 50 R C -2.043 173.827 176.300 -0.717 0.000 0.968 50 R CA -0.181 55.496 56.100 -0.705 0.000 0.916 50 R CB 1.354 30.944 30.300 -1.183 0.000 1.124 50 R HN 0.243 nan 8.270 nan 0.000 0.463 51 W N 1.733 122.917 121.300 -0.193 0.000 2.998 51 W HA 0.296 4.958 4.660 0.002 0.000 0.335 51 W C -0.419 176.280 176.519 0.300 0.000 1.110 51 W CA -0.623 56.783 57.345 0.102 0.000 1.230 51 W CB 1.264 30.692 29.460 -0.054 0.000 1.405 51 W HN 0.413 nan 8.180 nan 0.000 0.493 52 W N 6.173 127.774 121.300 0.503 0.000 2.342 52 W HA 0.578 5.241 4.660 0.004 0.000 0.310 52 W C -1.310 175.412 176.519 0.337 0.000 1.128 52 W CA -0.611 57.003 57.345 0.449 0.000 1.322 52 W CB 0.421 30.094 29.460 0.355 0.000 1.251 52 W HN 0.238 nan 8.180 nan 0.000 0.439 53 I N 6.337 126.835 120.570 -0.120 0.000 2.354 53 I HA 0.498 4.671 4.170 0.005 0.000 0.292 53 I C 0.119 176.157 176.117 -0.130 0.000 0.989 53 I CA -0.438 60.820 61.300 -0.070 0.000 1.188 53 I CB 1.231 39.203 38.000 -0.047 0.000 1.342 53 I HN 0.399 nan 8.210 nan 0.000 0.457 54 A N 5.518 128.387 122.820 0.083 0.000 2.515 54 A HA 0.727 5.050 4.320 0.005 0.000 0.298 54 A C -0.596 177.090 177.584 0.170 0.000 1.059 54 A CA -0.783 51.333 52.037 0.131 0.000 0.698 54 A CB 1.580 20.685 19.000 0.175 0.000 1.289 54 A HN 0.705 nan 8.150 nan 0.000 0.404 55 R N 0.786 121.294 120.500 0.012 0.000 2.623 55 R HA 0.293 4.636 4.340 0.005 0.000 0.271 55 R C -1.007 175.196 176.300 -0.160 0.000 1.043 55 R CA 0.538 56.417 56.100 -0.369 0.000 1.083 55 R CB 0.362 30.509 30.300 -0.256 0.000 0.974 55 R HN 0.614 nan 8.270 nan 0.000 0.436 56 D N 4.842 125.124 120.400 -0.197 0.000 2.438 56 D HA 0.310 4.953 4.640 0.005 0.000 0.257 56 D C -2.089 174.155 176.300 -0.093 0.000 1.148 56 D CA -2.361 51.596 54.000 -0.072 0.000 0.902 56 D CB 1.643 42.430 40.800 -0.022 0.000 1.062 56 D HN 0.316 nan 8.370 nan 0.000 0.518 57 P HA -0.106 nan 4.420 nan 0.000 0.220 57 P C 1.231 178.505 177.300 -0.044 0.000 1.148 57 P CA 0.775 63.837 63.100 -0.064 0.000 0.803 57 P CB 0.415 32.090 31.700 -0.042 0.000 0.782 58 Q N -0.780 119.003 119.800 -0.028 0.000 2.364 58 Q HA 0.006 4.349 4.340 0.005 0.000 0.207 58 Q C 1.920 177.905 176.000 -0.025 0.000 0.970 58 Q CA 1.277 57.069 55.803 -0.019 0.000 0.888 58 Q CB -0.994 27.741 28.738 -0.005 0.000 0.951 58 Q HN 0.227 nan 8.270 nan 0.000 0.469 59 A N -0.263 122.535 122.820 -0.036 0.000 2.178 59 A HA 0.459 4.782 4.320 0.005 0.000 0.211 59 A C 0.915 178.467 177.584 -0.054 0.000 1.157 59 A CA 0.961 52.972 52.037 -0.043 0.000 0.780 59 A CB 0.091 19.063 19.000 -0.046 0.000 0.828 59 A HN 0.357 nan 8.150 nan 0.000 0.476 60 G N -0.711 108.056 108.800 -0.055 0.000 2.354 60 G HA2 0.158 4.121 3.960 0.005 0.000 0.582 60 G HA3 0.158 4.121 3.960 0.005 0.000 0.582 60 G C -1.700 173.163 174.900 -0.062 0.000 1.316 60 G CA -0.509 44.560 45.100 -0.052 0.000 0.995 60 G HN 0.194 nan 8.290 nan 0.000 0.573 61 D N 1.312 121.685 120.400 -0.046 0.000 2.424 61 D HA 0.426 5.069 4.640 0.005 0.000 0.244 61 D C 0.432 176.710 176.300 -0.037 0.000 1.134 61 D CA 1.050 55.027 54.000 -0.039 0.000 0.881 61 D CB 0.479 41.269 40.800 -0.018 0.000 1.191 61 D HN 0.608 nan 8.370 nan 0.000 0.445 62 D N 0.461 120.833 120.400 -0.046 0.000 3.012 62 D HA -0.171 4.472 4.640 0.005 0.000 0.222 62 D C -0.285 176.010 176.300 -0.009 0.000 1.167 62 D CA 0.713 54.721 54.000 0.013 0.000 0.854 62 D CB -0.578 40.273 40.800 0.086 0.000 1.107 62 D HN 0.362 nan 8.370 nan 0.000 0.421 63 M N -0.132 119.375 119.600 -0.155 0.000 2.367 63 M HA 0.472 4.955 4.480 0.005 0.000 0.339 63 M C 0.059 176.162 176.300 -0.328 0.000 1.177 63 M CA -0.224 55.016 55.300 -0.101 0.000 1.068 63 M CB 1.088 33.636 32.600 -0.086 0.000 1.602 63 M HN -0.093 nan 8.290 nan 0.000 0.457 64 Y N -0.737 119.578 120.300 0.024 0.000 2.581 64 Y HA 0.514 5.068 4.550 0.005 0.000 0.345 64 Y C 0.511 176.476 175.900 0.110 0.000 1.036 64 Y CA -0.842 57.277 58.100 0.031 0.000 1.042 64 Y CB 1.915 40.337 38.460 -0.063 0.000 1.289 64 Y HN 0.682 nan 8.280 nan 0.000 0.471 65 T N -0.221 114.475 114.554 0.237 0.000 2.925 65 T HA 0.779 5.132 4.350 0.005 0.000 0.285 65 T C -0.724 174.043 174.700 0.112 0.000 1.021 65 T CA -0.696 61.552 62.100 0.247 0.000 1.042 65 T CB 1.223 70.232 68.868 0.233 0.000 1.037 65 T HN 0.454 nan 8.240 nan 0.000 0.481 66 I N 2.045 122.609 120.570 -0.011 0.000 2.448 66 I HA 0.331 4.504 4.170 0.005 0.000 0.281 66 I C -0.324 175.848 176.117 0.092 0.000 1.027 66 I CA -0.614 60.515 61.300 -0.285 0.000 1.111 66 I CB 1.778 39.032 38.000 -1.243 0.000 1.236 66 I HN 0.686 nan 8.210 nan 0.000 0.452 67 T N 4.654 119.439 114.554 0.385 0.000 2.829 67 T HA 0.281 4.634 4.350 0.005 0.000 0.280 67 T C -0.164 174.927 174.700 0.652 0.000 0.999 67 T CA -0.736 61.679 62.100 0.525 0.000 0.983 67 T CB 1.563 70.701 68.868 0.449 0.000 0.968 67 T HN 0.658 nan 8.240 nan 0.000 0.446 68 E N 1.969 122.493 120.200 0.540 0.000 2.422 68 E HA 0.224 4.577 4.350 0.005 0.000 0.260 68 E C -0.829 175.890 176.600 0.199 0.000 1.108 68 E CA -0.556 55.925 56.400 0.136 0.000 0.943 68 E CB 0.478 30.211 29.700 0.055 0.000 0.961 68 E HN 0.430 nan 8.360 nan 0.000 0.443 69 F N 1.252 121.165 119.950 -0.061 0.000 2.408 69 F HA 0.444 4.974 4.527 0.004 0.000 0.344 69 F C -0.257 175.540 175.800 -0.005 0.000 1.112 69 F CA -0.600 57.436 58.000 0.059 0.000 1.096 69 F CB 0.990 40.081 39.000 0.152 0.000 1.129 69 F HN 0.400 nan 8.300 nan 0.000 0.486 70 R N 5.964 126.026 120.500 -0.730 0.000 2.867 70 R HA 0.493 4.836 4.340 0.005 0.000 0.268 70 R C 0.230 176.044 176.300 -0.810 0.000 1.014 70 R CA -0.701 55.065 56.100 -0.556 0.000 0.946 70 R CB 2.121 32.258 30.300 -0.271 0.000 1.208 70 R HN 0.829 nan 8.270 nan 0.000 0.477 71 I N -2.731 117.560 120.570 -0.465 0.000 4.082 71 I HA 0.241 4.414 4.170 0.005 0.000 0.337 71 I C -0.042 175.960 176.117 -0.193 0.000 1.352 71 I CA -0.344 60.755 61.300 -0.334 0.000 1.097 71 I CB 0.153 38.046 38.000 -0.179 0.000 1.048 71 I HN 0.440 nan 8.210 nan 0.000 0.393 72 D N 1.340 121.639 120.400 -0.168 0.000 2.560 72 D HA 0.076 4.719 4.640 0.005 0.000 0.277 72 D C 0.520 176.760 176.300 -0.101 0.000 1.194 72 D CA -0.480 53.455 54.000 -0.108 0.000 1.092 72 D CB -0.068 40.686 40.800 -0.077 0.000 1.169 72 D HN 0.200 nan 8.370 nan 0.000 0.607 73 N N -1.150 117.508 118.700 -0.070 0.000 2.321 73 N HA 0.099 4.842 4.740 0.005 0.000 0.242 73 N C -0.920 174.562 175.510 -0.047 0.000 1.141 73 N CA -0.520 52.494 53.050 -0.061 0.000 0.864 73 N CB 0.036 38.495 38.487 -0.047 0.000 1.100 73 N HN 0.123 nan 8.380 nan 0.000 0.510 74 S N 0.558 116.230 115.700 -0.047 0.000 2.617 74 S HA 0.415 4.888 4.470 0.005 0.000 0.283 74 S C 0.379 174.968 174.600 -0.019 0.000 1.189 74 S CA -0.745 57.439 58.200 -0.026 0.000 1.036 74 S CB 1.132 64.322 63.200 -0.017 0.000 1.014 74 S HN 0.134 nan 8.310 nan 0.000 0.522 75 I N 3.642 124.213 120.570 0.002 0.000 2.598 75 I HA 0.150 4.323 4.170 0.005 0.000 0.284 75 I C -2.163 173.980 176.117 0.045 0.000 1.140 75 I CA -1.859 59.453 61.300 0.020 0.000 1.420 75 I CB -0.109 37.911 38.000 0.033 0.000 1.387 75 I HN 0.274 nan 8.210 nan 0.000 0.553 76 P HA 0.151 nan 4.420 nan 0.000 0.275 76 P C 0.180 177.579 177.300 0.164 0.000 1.228 76 P CA -0.220 62.937 63.100 0.096 0.000 0.786 76 P CB 0.709 32.472 31.700 0.104 0.000 0.927 77 G N 1.931 110.853 108.800 0.204 0.000 2.572 77 G HA2 0.426 4.389 3.960 0.005 0.000 0.261 77 G HA3 0.426 4.389 3.960 0.005 0.000 0.261 77 G C -0.923 174.198 174.900 0.368 0.000 1.197 77 G CA -0.327 44.942 45.100 0.281 0.000 0.870 77 G HN 0.484 nan 8.290 nan 0.000 0.548 78 Q N -1.015 119.028 119.800 0.405 0.000 2.456 78 Q HA 0.274 4.617 4.340 0.005 0.000 0.283 78 Q C -1.362 174.948 176.000 0.516 0.000 1.084 78 Q CA -0.867 55.215 55.803 0.464 0.000 0.801 78 Q CB 2.075 31.048 28.738 0.392 0.000 1.434 78 Q HN 0.598 nan 8.270 nan 0.000 0.419 79 W N 1.423 122.797 121.300 0.123 0.000 2.314 79 W HA 0.296 4.960 4.660 0.006 0.000 0.339 79 W C 0.531 177.315 176.519 0.442 0.000 1.293 79 W CA 0.541 57.910 57.345 0.040 0.000 1.288 79 W CB 0.514 29.633 29.460 -0.569 0.000 1.186 79 W HN 0.409 nan 8.180 nan 0.000 0.566 80 S N 3.456 119.507 115.700 0.584 0.000 2.537 80 S HA 0.846 5.319 4.470 0.005 0.000 0.270 80 S C -0.897 173.950 174.600 0.413 0.000 1.142 80 S CA -1.061 57.456 58.200 0.529 0.000 0.870 80 S CB 1.084 64.560 63.200 0.460 0.000 1.112 80 S HN 0.573 nan 8.310 nan 0.000 0.466 81 R N 0.584 121.195 120.500 0.185 0.000 2.752 81 R HA 0.672 5.015 4.340 0.005 0.000 0.271 81 R C -0.955 174.883 176.300 -0.771 0.000 1.026 81 R CA -0.850 55.142 56.100 -0.180 0.000 0.901 81 R CB 0.928 31.196 30.300 -0.054 0.000 1.243 81 R HN 0.516 nan 8.270 nan 0.000 0.463 82 S N 1.009 116.090 115.700 -1.033 0.000 2.549 82 S HA 0.171 4.644 4.470 0.005 0.000 0.283 82 S C -1.475 172.901 174.600 -0.374 0.000 1.320 82 S CA -1.244 56.456 58.200 -0.834 0.000 1.058 82 S CB 0.651 63.563 63.200 -0.480 0.000 0.882 82 S HN 0.600 nan 8.310 nan 0.000 0.498 83 P HA 0.099 nan 4.420 nan 0.000 0.255 83 P C 0.897 178.118 177.300 -0.131 0.000 1.248 83 P CA 0.235 63.230 63.100 -0.175 0.000 0.807 83 P CB -0.012 31.617 31.700 -0.118 0.000 1.150 84 V N -4.199 115.646 119.914 -0.116 0.000 3.371 84 V HA 0.328 4.450 4.120 0.005 0.000 0.246 84 V C 0.725 176.781 176.094 -0.064 0.000 1.303 84 V CA 0.049 62.304 62.300 -0.074 0.000 1.156 84 V CB -0.334 31.465 31.823 -0.040 0.000 0.929 84 V HN -0.142 nan 8.190 nan 0.000 0.459 85 E N 1.255 121.413 120.200 -0.070 0.000 2.283 85 E HA 0.526 4.879 4.350 0.005 0.000 0.267 85 E C -0.588 175.992 176.600 -0.034 0.000 1.045 85 E CA -0.086 56.293 56.400 -0.035 0.000 0.884 85 E CB 1.873 31.568 29.700 -0.009 0.000 1.106 85 E HN 0.379 nan 8.360 nan 0.000 0.408 86 T N 0.143 114.697 114.554 0.000 0.000 2.949 86 T HA 0.136 4.489 4.350 0.005 0.000 0.287 86 T C -0.222 174.522 174.700 0.074 0.000 1.034 86 T CA -0.319 61.793 62.100 0.020 0.000 1.018 86 T CB 0.749 69.627 68.868 0.017 0.000 1.135 86 T HN 0.696 nan 8.240 nan 0.000 0.532 87 E N -0.097 120.179 120.200 0.126 0.000 2.320 87 E HA -0.133 4.220 4.350 0.005 0.000 0.234 87 E C -0.595 176.131 176.600 0.210 0.000 1.183 87 E CA 0.307 56.842 56.400 0.225 0.000 0.713 87 E CB -1.470 28.336 29.700 0.176 0.000 1.226 87 E HN 0.501 nan 8.360 nan 0.000 0.382 88 V N -3.357 116.675 119.914 0.197 0.000 3.074 88 V HA 0.808 4.931 4.120 0.005 0.000 0.314 88 V C -2.481 173.723 176.094 0.184 0.000 1.117 88 V CA -2.355 60.051 62.300 0.176 0.000 1.014 88 V CB 1.769 33.675 31.823 0.138 0.000 1.057 88 V HN -0.050 nan 8.190 nan 0.000 0.438 89 P HA 0.330 nan 4.420 nan 0.000 0.274 89 P C -0.727 176.520 177.300 -0.088 0.000 1.237 89 P CA -0.280 62.785 63.100 -0.059 0.000 0.793 89 P CB 0.757 32.227 31.700 -0.383 0.000 0.977 90 V N 2.939 122.728 119.914 -0.208 0.000 2.406 90 V HA 0.174 4.296 4.120 0.005 0.000 0.272 90 V C -0.251 175.604 176.094 -0.399 0.000 1.043 90 V CA 0.052 62.224 62.300 -0.214 0.000 0.915 90 V CB -0.616 30.908 31.823 -0.498 0.000 0.988 90 V HN 0.409 nan 8.190 nan 0.000 0.466 91 Y N 3.933 124.091 120.300 -0.236 0.000 2.419 91 Y HA 0.536 5.090 4.550 0.007 0.000 0.328 91 Y C 0.060 175.776 175.900 -0.307 0.000 1.162 91 Y CA -0.780 57.084 58.100 -0.393 0.000 1.174 91 Y CB 1.650 39.542 38.460 -0.946 0.000 1.228 91 Y HN 0.464 nan 8.280 nan 0.000 0.473 92 L N 4.105 125.325 121.223 -0.004 0.000 2.287 92 L HA 0.360 4.703 4.340 0.005 0.000 0.280 92 L C -1.684 175.420 176.870 0.390 0.000 1.055 92 L CA -0.261 54.698 54.840 0.198 0.000 0.863 92 L CB -0.789 41.406 42.059 0.227 0.000 1.245 92 L HN 0.502 nan 8.230 nan 0.000 0.432 93 Y N 2.162 122.618 120.300 0.261 0.000 2.409 93 Y HA 0.354 4.907 4.550 0.005 0.000 0.343 93 Y C 0.110 176.114 175.900 0.175 0.000 0.973 93 Y CA -1.588 56.624 58.100 0.186 0.000 1.064 93 Y CB 1.766 40.319 38.460 0.155 0.000 1.207 93 Y HN 0.643 nan 8.280 nan 0.000 0.452 94 D N 0.735 121.289 120.400 0.257 0.000 2.398 94 D HA 0.138 4.781 4.640 0.005 0.000 0.247 94 D C 0.785 177.169 176.300 0.141 0.000 1.227 94 D CA -0.455 53.650 54.000 0.176 0.000 0.980 94 D CB 0.849 41.713 40.800 0.107 0.000 1.106 94 D HN 0.435 nan 8.370 nan 0.000 0.493 95 R N -0.800 119.769 120.500 0.115 0.000 2.115 95 R HA -0.041 4.302 4.340 0.005 0.000 0.230 95 R C 2.146 178.470 176.300 0.041 0.000 1.111 95 R CA 1.333 57.490 56.100 0.094 0.000 0.976 95 R CB -0.625 29.728 30.300 0.088 0.000 0.870 95 R HN 0.715 nan 8.270 nan 0.000 0.445 96 I N -0.291 120.287 120.570 0.013 0.000 2.394 96 I HA -0.155 4.018 4.170 0.005 0.000 0.251 96 I C 1.996 178.064 176.117 -0.082 0.000 1.136 96 I CA 1.629 62.914 61.300 -0.025 0.000 1.425 96 I CB -0.121 37.864 38.000 -0.026 0.000 1.079 96 I HN -0.170 nan 8.210 nan 0.000 0.425 97 K N 1.795 122.118 120.400 -0.127 0.000 2.103 97 K HA 0.143 4.465 4.320 0.005 0.000 0.204 97 K C 2.096 178.491 176.600 -0.341 0.000 1.052 97 K CA 1.656 57.750 56.287 -0.321 0.000 0.945 97 K CB -0.684 31.523 32.500 -0.490 0.000 0.722 97 K HN 0.454 nan 8.250 nan 0.000 0.443 98 A N 1.012 123.770 122.820 -0.102 0.000 1.933 98 A HA -0.150 4.173 4.320 0.005 0.000 0.218 98 A C 1.900 179.501 177.584 0.028 0.000 1.175 98 A CA 1.703 53.786 52.037 0.076 0.000 0.628 98 A CB -0.475 18.674 19.000 0.248 0.000 0.814 98 A HN 0.503 nan 8.150 nan 0.000 0.444 99 E N -0.105 120.095 120.200 -0.000 0.000 2.072 99 E HA -0.197 4.155 4.350 0.005 0.000 0.191 99 E C 1.939 178.513 176.600 -0.043 0.000 0.985 99 E CA 1.295 57.693 56.400 -0.003 0.000 0.801 99 E CB -0.261 29.436 29.700 -0.004 0.000 0.750 99 E HN 0.739 nan 8.360 nan 0.000 0.452 100 E N 0.245 120.387 120.200 -0.097 0.000 2.118 100 E HA -0.154 4.198 4.350 0.005 0.000 0.195 100 E C 2.171 178.687 176.600 -0.140 0.000 0.992 100 E CA 1.761 58.090 56.400 -0.119 0.000 0.804 100 E CB -0.110 29.495 29.700 -0.157 0.000 0.741 100 E HN 0.333 nan 8.360 nan 0.000 0.458 101 T N -3.295 111.131 114.554 -0.214 0.000 3.081 101 T HA 0.221 4.574 4.350 0.005 0.000 0.255 101 T C 1.544 176.220 174.700 -0.039 0.000 1.113 101 T CA 0.395 62.339 62.100 -0.261 0.000 1.082 101 T CB 0.579 69.042 68.868 -0.675 0.000 0.939 101 T HN 0.290 nan 8.240 nan 0.000 0.506 102 G N 0.499 109.327 108.800 0.046 0.000 2.136 102 G HA2 -0.223 3.740 3.960 0.005 0.000 0.242 102 G HA3 -0.223 3.740 3.960 0.005 0.000 0.242 102 G C -0.205 174.876 174.900 0.301 0.000 0.989 102 G CA -0.100 45.084 45.100 0.141 0.000 0.682 102 G HN 0.528 nan 8.290 nan 0.000 0.522 103 Y N 0.372 120.713 120.300 0.068 0.000 2.300 103 Y HA 0.671 5.223 4.550 0.004 0.000 0.328 103 Y C 1.105 177.040 175.900 0.059 0.000 1.270 103 Y CA -0.527 57.626 58.100 0.087 0.000 1.352 103 Y CB 1.193 39.770 38.460 0.195 0.000 1.286 103 Y HN 0.080 nan 8.280 nan 0.000 0.536 104 T N 0.828 115.447 114.554 0.108 0.000 2.875 104 T HA 0.338 4.691 4.350 0.005 0.000 0.284 104 T C -0.107 174.594 174.700 0.003 0.000 0.995 104 T CA -0.460 61.636 62.100 -0.007 0.000 1.060 104 T CB 0.108 68.880 68.868 -0.161 0.000 0.967 104 T HN 0.766 nan 8.240 nan 0.000 0.476 105 C N 4.093 123.413 119.300 0.033 0.000 2.863 105 C HA 0.685 5.148 4.460 0.005 0.000 0.284 105 C C 0.963 175.978 174.990 0.041 0.000 1.426 105 C CA -0.779 58.348 59.018 0.181 0.000 1.782 105 C CB -1.559 26.346 27.740 0.276 0.000 2.554 105 C HN 0.924 nan 8.230 nan 0.000 0.566 106 A N 0.239 122.888 122.820 -0.285 0.000 2.276 106 A HA 0.729 5.052 4.320 0.005 0.000 0.316 106 A C -1.288 175.950 177.584 -0.577 0.000 1.229 106 A CA -0.064 51.822 52.037 -0.251 0.000 0.851 106 A CB 0.486 19.378 19.000 -0.179 0.000 1.165 106 A HN 0.614 nan 8.150 nan 0.000 0.513 107 W N 1.156 122.453 121.300 -0.005 0.000 2.936 107 W HA 0.657 5.320 4.660 0.005 0.000 0.338 107 W C 0.216 176.733 176.519 -0.004 0.000 1.121 107 W CA -0.530 56.793 57.345 -0.037 0.000 1.209 107 W CB 1.717 31.108 29.460 -0.116 0.000 1.420 107 W HN 0.613 nan 8.180 nan 0.000 0.516 108 R N 1.946 122.549 120.500 0.172 0.000 2.540 108 R HA 0.689 5.032 4.340 0.005 0.000 0.287 108 R C -0.728 175.586 176.300 0.024 0.000 0.980 108 R CA -0.822 55.353 56.100 0.125 0.000 0.966 108 R CB 1.346 31.688 30.300 0.071 0.000 1.106 108 R HN 0.442 nan 8.270 nan 0.000 0.480 109 I N 3.225 123.715 120.570 -0.133 0.000 2.537 109 I HA 0.181 4.354 4.170 0.005 0.000 0.276 109 I C -0.617 175.431 176.117 -0.114 0.000 1.063 109 I CA -0.330 60.738 61.300 -0.387 0.000 1.144 109 I CB 1.387 38.663 38.000 -1.207 0.000 1.252 109 I HN 0.400 nan 8.210 nan 0.000 0.480 110 Q N 7.199 127.091 119.800 0.154 0.000 2.312 110 Q HA 0.457 4.800 4.340 0.005 0.000 0.263 110 Q C -2.486 173.687 176.000 0.288 0.000 0.995 110 Q CA -2.028 53.925 55.803 0.251 0.000 0.853 110 Q CB 2.209 31.101 28.738 0.256 0.000 1.300 110 Q HN 0.261 nan 8.270 nan 0.000 0.448 111 P HA 0.020 nan 4.420 nan 0.000 0.271 111 P C -0.863 176.374 177.300 -0.106 0.000 1.216 111 P CA 0.030 63.040 63.100 -0.150 0.000 0.771 111 P CB 0.692 32.318 31.700 -0.122 0.000 0.864 112 A N 3.499 126.185 122.820 -0.225 0.000 2.498 112 A HA 0.064 4.387 4.320 0.005 0.000 0.239 112 A C 0.257 177.879 177.584 0.064 0.000 1.068 112 A CA -0.092 51.840 52.037 -0.175 0.000 0.766 112 A CB -0.530 18.290 19.000 -0.301 0.000 1.003 112 A HN 0.482 nan 8.150 nan 0.000 0.497 113 D N 1.351 121.806 120.400 0.091 0.000 2.571 113 D HA 0.023 4.666 4.640 0.005 0.000 0.231 113 D C 0.376 176.762 176.300 0.143 0.000 1.133 113 D CA 0.892 54.923 54.000 0.052 0.000 0.862 113 D CB 0.051 40.879 40.800 0.048 0.000 1.179 113 D HN 0.476 nan 8.370 nan 0.000 0.474 114 H N 1.036 120.095 119.070 -0.018 0.000 3.463 114 H HA 0.005 4.564 4.556 0.005 0.000 0.183 114 H C 1.007 176.312 175.328 -0.037 0.000 0.663 114 H CA 0.530 56.560 56.048 -0.031 0.000 1.348 114 H CB -0.774 28.972 29.762 -0.027 0.000 1.500 114 H HN 0.363 nan 8.280 nan 0.000 0.566 115 G N 0.779 109.615 108.800 0.059 0.000 2.705 115 G HA2 0.617 4.580 3.960 0.005 0.000 0.299 115 G HA3 0.617 4.580 3.960 0.005 0.000 0.299 115 G C -0.310 174.338 174.900 -0.419 0.000 1.315 115 G CA -0.220 44.796 45.100 -0.139 0.000 1.045 115 G HN 0.715 nan 8.290 nan 0.000 0.517 116 A N -0.616 122.058 122.820 -0.243 0.000 2.386 116 A HA 0.424 4.747 4.320 0.005 0.000 0.246 116 A C 0.157 177.618 177.584 -0.204 0.000 1.089 116 A CA -0.129 51.781 52.037 -0.213 0.000 0.790 116 A CB -0.045 18.908 19.000 -0.079 0.000 1.042 116 A HN 0.634 nan 8.150 nan 0.000 0.497 117 D N -0.713 119.619 120.400 -0.114 0.000 2.443 117 D HA 0.389 5.032 4.640 0.005 0.000 0.239 117 D C 1.278 177.631 176.300 0.088 0.000 1.136 117 D CA 2.108 56.084 54.000 -0.041 0.000 0.879 117 D CB 0.375 41.190 40.800 0.025 0.000 1.195 117 D HN 1.036 nan 8.370 nan 0.000 0.443 118 G N 1.030 109.830 108.800 -0.001 0.000 2.213 118 G HA2 -0.239 3.724 3.960 0.005 0.000 0.236 118 G HA3 -0.239 3.724 3.960 0.005 0.000 0.236 118 G C 0.162 175.092 174.900 0.050 0.000 0.991 118 G CA 0.011 45.134 45.100 0.037 0.000 0.629 118 G HN 0.521 nan 8.290 nan 0.000 0.517 119 V N 1.554 121.399 119.914 -0.115 0.000 2.364 119 V HA 0.697 4.820 4.120 0.005 0.000 0.272 119 V C -0.169 175.671 176.094 -0.424 0.000 1.036 119 V CA -0.426 61.829 62.300 -0.075 0.000 0.880 119 V CB 0.576 32.363 31.823 -0.061 0.000 0.991 119 V HN 0.284 nan 8.190 nan 0.000 0.460 120 Y N 2.720 122.982 120.300 -0.062 0.000 2.576 120 Y HA 0.590 5.143 4.550 0.004 0.000 0.346 120 Y C 0.267 176.080 175.900 -0.145 0.000 1.018 120 Y CA -1.059 56.952 58.100 -0.148 0.000 1.050 120 Y CB 1.762 40.128 38.460 -0.157 0.000 1.280 120 Y HN 0.533 nan 8.280 nan 0.000 0.474 121 H N 2.156 121.390 119.070 0.274 0.000 2.467 121 H HA 0.471 5.029 4.556 0.004 0.000 0.331 121 H C -0.817 174.679 175.328 0.280 0.000 1.120 121 H CA -0.474 55.765 56.048 0.318 0.000 1.270 121 H CB 1.656 31.644 29.762 0.377 0.000 1.466 121 H HN 0.507 nan 8.280 nan 0.000 0.504 122 I N 3.313 124.142 120.570 0.431 0.000 2.359 122 I HA 0.112 4.285 4.170 0.005 0.000 0.284 122 I C -0.224 176.107 176.117 0.356 0.000 1.018 122 I CA -0.636 60.764 61.300 0.166 0.000 1.173 122 I CB 1.164 39.067 38.000 -0.162 0.000 1.326 122 I HN 0.106 nan 8.210 nan 0.000 0.462 123 V N 6.176 126.257 119.914 0.277 0.000 2.407 123 V HA 0.545 4.667 4.120 0.005 0.000 0.278 123 V C 0.808 176.949 176.094 0.078 0.000 1.037 123 V CA -0.240 62.112 62.300 0.087 0.000 0.900 123 V CB 1.124 32.913 31.823 -0.057 0.000 0.983 123 V HN 0.892 nan 8.190 nan 0.000 0.459 124 G N 3.585 112.348 108.800 -0.063 0.000 3.227 124 G HA2 0.193 4.156 3.960 0.005 0.000 0.171 124 G HA3 0.193 4.156 3.960 0.005 0.000 0.171 124 G C 0.013 174.740 174.900 -0.289 0.000 1.463 124 G CA -0.641 44.334 45.100 -0.209 0.000 1.016 124 G HN 0.599 nan 8.290 nan 0.000 0.594 125 N N 0.074 118.613 118.700 -0.268 0.000 2.492 125 N HA 0.281 5.024 4.740 0.005 0.000 0.262 125 N C -0.565 174.789 175.510 -0.260 0.000 1.202 125 N CA -0.005 52.903 53.050 -0.238 0.000 0.926 125 N CB 1.805 40.180 38.487 -0.187 0.000 1.078 125 N HN 0.059 nan 8.380 nan 0.000 0.454 126 V N 3.229 123.010 119.914 -0.222 0.000 2.417 126 V HA 0.429 4.552 4.120 0.005 0.000 0.291 126 V C 0.457 176.468 176.094 -0.139 0.000 1.024 126 V CA -0.572 61.600 62.300 -0.213 0.000 0.861 126 V CB 1.101 32.809 31.823 -0.192 0.000 0.985 126 V HN 0.560 nan 8.190 nan 0.000 0.436 127 R N 3.342 123.772 120.500 -0.117 0.000 2.892 127 R HA 0.638 4.981 4.340 0.005 0.000 0.265 127 R C -0.822 175.447 176.300 -0.051 0.000 1.025 127 R CA -1.077 54.979 56.100 -0.074 0.000 0.982 127 R CB 2.220 32.484 30.300 -0.060 0.000 1.185 127 R HN 0.549 nan 8.270 nan 0.000 0.484 128 I N 2.004 122.554 120.570 -0.034 0.000 2.581 128 I HA -0.012 4.161 4.170 0.005 0.000 0.285 128 I C 1.180 177.293 176.117 -0.008 0.000 1.129 128 I CA 1.288 62.577 61.300 -0.019 0.000 1.397 128 I CB 0.491 38.483 38.000 -0.014 0.000 1.399 128 I HN 1.054 nan 8.210 nan 0.000 0.537 129 G N 4.124 112.925 108.800 0.003 0.000 2.217 129 G HA2 -0.256 3.707 3.960 0.005 0.000 0.246 129 G HA3 -0.256 3.707 3.960 0.005 0.000 0.246 129 G C 0.285 175.202 174.900 0.029 0.000 0.990 129 G CA 0.166 45.276 45.100 0.017 0.000 0.627 129 G HN 0.715 nan 8.290 nan 0.000 0.522 130 S N -0.628 115.081 115.700 0.014 0.000 2.562 130 S HA 0.666 5.139 4.470 0.005 0.000 0.274 130 S C -0.655 173.920 174.600 -0.041 0.000 1.160 130 S CA 0.610 58.826 58.200 0.027 0.000 0.933 130 S CB 1.748 64.960 63.200 0.019 0.000 1.100 130 S HN 0.688 nan 8.310 nan 0.000 0.468 131 T N 3.329 117.846 114.554 -0.062 0.000 2.887 131 T HA 0.497 4.850 4.350 0.005 0.000 0.288 131 T C -1.502 172.877 174.700 -0.534 0.000 1.021 131 T CA -0.672 61.195 62.100 -0.388 0.000 1.000 131 T CB 1.241 69.697 68.868 -0.687 0.000 1.034 131 T HN 0.554 nan 8.240 nan 0.000 0.467 132 D N 1.666 121.746 120.400 -0.534 0.000 2.225 132 D HA 0.346 4.989 4.640 0.005 0.000 0.248 132 D C -0.926 175.094 176.300 -0.467 0.000 1.096 132 D CA -0.074 53.721 54.000 -0.343 0.000 0.863 132 D CB 0.846 41.539 40.800 -0.177 0.000 1.156 132 D HN 0.407 nan 8.370 nan 0.000 0.450 133 W N 1.002 122.297 121.300 -0.009 0.000 2.656 133 W HA 0.581 5.244 4.660 0.004 0.000 0.327 133 W C 0.063 176.619 176.519 0.062 0.000 1.041 133 W CA -1.234 56.138 57.345 0.045 0.000 1.229 133 W CB 1.148 30.599 29.460 -0.016 0.000 1.397 133 W HN 0.307 nan 8.180 nan 0.000 0.479 134 A N 2.611 125.689 122.820 0.430 0.000 2.477 134 A HA 0.409 4.732 4.320 0.005 0.000 0.246 134 A C -0.415 177.481 177.584 0.520 0.000 1.078 134 A CA 0.694 52.956 52.037 0.376 0.000 0.770 134 A CB 0.299 19.519 19.000 0.366 0.000 1.011 134 A HN 0.631 nan 8.150 nan 0.000 0.494 135 D N 0.300 120.839 120.400 0.231 0.000 2.677 135 D HA 0.558 5.201 4.640 0.005 0.000 0.298 135 D C -1.429 174.988 176.300 0.195 0.000 1.250 135 D CA -0.400 53.685 54.000 0.142 0.000 0.888 135 D CB 0.867 41.619 40.800 -0.080 0.000 1.397 135 D HN 0.382 nan 8.370 nan 0.000 0.461 136 L N 1.338 122.561 121.223 0.001 0.000 2.346 136 L HA 0.647 4.990 4.340 0.005 0.000 0.276 136 L C -0.117 176.797 176.870 0.074 0.000 1.006 136 L CA -0.640 54.169 54.840 -0.052 0.000 0.817 136 L CB 1.506 43.187 42.059 -0.630 0.000 1.272 136 L HN 0.550 nan 8.230 nan 0.000 0.421 137 R N 1.694 122.212 120.500 0.029 0.000 2.869 137 R HA 0.581 4.924 4.340 0.005 0.000 0.263 137 R C -1.250 174.981 176.300 -0.115 0.000 1.066 137 R CA -0.976 55.038 56.100 -0.143 0.000 0.960 137 R CB 1.991 31.964 30.300 -0.545 0.000 1.221 137 R HN 0.463 nan 8.270 nan 0.000 0.474 138 E N 0.913 121.054 120.200 -0.100 0.000 2.151 138 E HA 0.177 4.530 4.350 0.005 0.000 0.275 138 E C -1.102 175.483 176.600 -0.024 0.000 0.936 138 E CA -0.579 55.793 56.400 -0.047 0.000 0.777 138 E CB 1.364 31.050 29.700 -0.024 0.000 1.108 138 E HN 0.437 nan 8.360 nan 0.000 0.401 139 E N 3.866 124.088 120.200 0.037 0.000 2.241 139 E HA 0.138 4.491 4.350 0.005 0.000 0.263 139 E C -1.160 175.678 176.600 0.398 0.000 0.882 139 E CA -0.831 55.693 56.400 0.205 0.000 0.769 139 E CB 1.022 30.839 29.700 0.194 0.000 1.185 139 E HN 0.600 nan 8.360 nan 0.000 0.415 140 Y N 1.031 121.311 120.300 -0.035 0.000 3.689 140 Y HA -0.270 4.281 4.550 0.001 0.000 0.221 140 Y C 1.198 177.088 175.900 -0.016 0.000 1.247 140 Y CA 1.025 59.114 58.100 -0.019 0.000 1.671 140 Y CB -2.254 36.199 38.460 -0.012 0.000 1.521 140 Y HN 0.938 nan 8.280 nan 0.000 0.632 141 G N -1.457 107.415 108.800 0.121 0.000 2.162 141 G HA2 -0.241 3.722 3.960 0.005 0.000 0.260 141 G HA3 -0.241 3.722 3.960 0.005 0.000 0.260 141 G C -0.080 174.848 174.900 0.047 0.000 0.976 141 G CA 0.426 45.566 45.100 0.066 0.000 0.655 141 G HN 0.395 nan 8.290 nan 0.000 0.533 142 E N 0.064 120.290 120.200 0.043 0.000 2.317 142 E HA 0.463 4.816 4.350 0.005 0.000 0.270 142 E C -2.797 173.799 176.600 -0.007 0.000 0.885 142 E CA -2.005 54.402 56.400 0.011 0.000 0.760 142 E CB 2.153 31.845 29.700 -0.013 0.000 1.227 142 E HN 0.052 nan 8.360 nan 0.000 0.434 143 P HA 0.061 nan 4.420 nan 0.000 0.269 143 P C -0.775 176.506 177.300 -0.031 0.000 1.209 143 P CA 0.148 63.240 63.100 -0.014 0.000 0.776 143 P CB 0.596 32.304 31.700 0.013 0.000 0.876 144 Q N 1.407 121.185 119.800 -0.036 0.000 2.268 144 Q HA 0.361 4.704 4.340 0.005 0.000 0.266 144 Q C -1.573 174.436 176.000 0.015 0.000 1.006 144 Q CA -0.779 54.990 55.803 -0.057 0.000 0.824 144 Q CB 1.823 30.506 28.738 -0.092 0.000 1.306 144 Q HN 0.105 nan 8.270 nan 0.000 0.424 145 V N 5.097 124.979 119.914 -0.054 0.000 2.614 145 V HA 0.320 4.443 4.120 0.005 0.000 0.291 145 V C -0.540 175.564 176.094 0.017 0.000 1.049 145 V CA 0.203 62.483 62.300 -0.034 0.000 1.038 145 V CB -0.039 31.538 31.823 -0.410 0.000 0.980 145 V HN 0.715 nan 8.190 nan 0.000 0.481 146 Y N 3.345 123.611 120.300 -0.058 0.000 2.705 146 Y HA 0.750 5.305 4.550 0.007 0.000 0.332 146 Y C -1.079 174.870 175.900 0.082 0.000 1.221 146 Y CA -2.212 55.874 58.100 -0.024 0.000 1.059 146 Y CB 1.454 39.908 38.460 -0.010 0.000 1.298 146 Y HN 0.326 nan 8.280 nan 0.000 0.459 147 M N 2.897 122.415 119.600 -0.136 0.000 2.061 147 M HA 0.353 4.836 4.480 0.005 0.000 0.346 147 M C -0.675 175.498 176.300 -0.211 0.000 1.112 147 M CA -0.460 54.751 55.300 -0.148 0.000 1.021 147 M CB 0.663 33.271 32.600 0.013 0.000 1.530 147 M HN 0.760 nan 8.290 nan 0.000 0.437 148 K N 6.018 126.236 120.400 -0.303 0.000 2.211 148 K HA 0.495 4.818 4.320 0.005 0.000 0.275 148 K C -2.451 174.222 176.600 0.122 0.000 1.024 148 K CA -1.455 54.794 56.287 -0.064 0.000 0.887 148 K CB 1.389 33.843 32.500 -0.077 0.000 1.084 148 K HN 0.262 nan 8.250 nan 0.000 0.463 149 P HA 0.149 nan 4.420 nan 0.000 0.287 149 P C -1.099 176.320 177.300 0.198 0.000 1.281 149 P CA -0.457 62.721 63.100 0.131 0.000 0.781 149 P CB 1.276 33.025 31.700 0.081 0.000 0.903 150 V N 5.491 125.586 119.914 0.302 0.000 2.668 150 V HA 0.359 4.482 4.120 0.005 0.000 0.304 150 V C -2.314 173.945 176.094 0.274 0.000 1.071 150 V CA -2.041 60.412 62.300 0.256 0.000 0.894 150 V CB 2.562 34.490 31.823 0.175 0.000 1.008 150 V HN 0.500 nan 8.190 nan 0.000 0.425 151 P HA 0.226 nan 4.420 nan 0.000 0.279 151 P C -0.453 176.912 177.300 0.108 0.000 1.239 151 P CA -0.131 63.039 63.100 0.118 0.000 0.789 151 P CB 1.696 33.437 31.700 0.068 0.000 0.933 152 V N 5.227 125.212 119.914 0.117 0.000 2.222 152 V HA 0.152 4.275 4.120 0.005 0.000 0.253 152 V C 0.777 176.895 176.094 0.039 0.000 1.210 152 V CA 0.011 62.362 62.300 0.084 0.000 1.079 152 V CB -1.338 30.566 31.823 0.135 0.000 1.265 152 V HN 0.420 nan 8.190 nan 0.000 0.494 153 I N 1.397 121.977 120.570 0.018 0.000 3.002 153 I HA 0.758 4.931 4.170 0.005 0.000 0.310 153 I C -2.786 173.330 176.117 -0.001 0.000 1.087 153 I CA -3.116 58.191 61.300 0.012 0.000 1.017 153 I CB 2.215 40.225 38.000 0.016 0.000 1.226 153 I HN 0.156 nan 8.210 nan 0.000 0.443 154 P HA 0.190 nan 4.420 nan 0.000 0.266 154 P C -0.385 176.914 177.300 -0.001 0.000 1.195 154 P CA 0.398 63.498 63.100 -0.001 0.000 0.768 154 P CB 0.246 31.948 31.700 0.003 0.000 0.838 155 N N -1.503 117.196 118.700 -0.001 0.000 2.967 155 N HA -0.147 4.596 4.740 0.005 0.000 0.212 155 N C 0.036 175.554 175.510 0.013 0.000 0.884 155 N CA 0.689 53.742 53.050 0.006 0.000 1.030 155 N CB -1.436 37.054 38.487 0.005 0.000 1.018 155 N HN 0.338 nan 8.380 nan 0.000 0.596 156 V N 1.275 121.189 119.914 -0.000 0.000 2.732 156 V HA 0.292 4.415 4.120 0.005 0.000 0.297 156 V C -0.211 175.887 176.094 0.007 0.000 1.060 156 V CA -0.543 61.761 62.300 0.006 0.000 1.038 156 V CB 0.933 32.748 31.823 -0.013 0.000 1.003 156 V HN 0.210 nan 8.190 nan 0.000 0.481 157 Y N 6.917 127.153 120.300 -0.107 0.000 2.425 157 Y HA 0.470 5.023 4.550 0.005 0.000 0.347 157 Y C 0.006 175.775 175.900 -0.219 0.000 0.976 157 Y CA -1.202 56.816 58.100 -0.136 0.000 1.190 157 Y CB 0.482 38.878 38.460 -0.105 0.000 1.136 157 Y HN 0.463 nan 8.280 nan 0.000 0.517 158 I N 9.410 129.550 120.570 -0.717 0.000 2.441 158 I HA 0.230 4.403 4.170 0.005 0.000 0.287 158 I C -2.126 173.408 176.117 -0.972 0.000 1.049 158 I CA -3.196 57.525 61.300 -0.966 0.000 1.381 158 I CB 0.623 37.797 38.000 -1.377 0.000 1.409 158 I HN 0.538 nan 8.210 nan 0.000 0.523 159 P HA 0.192 nan 4.420 nan 0.000 0.266 159 P C -0.554 176.612 177.300 -0.224 0.000 1.195 159 P CA -0.001 62.856 63.100 -0.404 0.000 0.768 159 P CB 0.525 32.161 31.700 -0.106 0.000 0.838 160 R N 1.166 121.447 120.500 -0.366 0.000 2.781 160 R HA 0.709 5.052 4.340 0.005 0.000 0.269 160 R C -1.696 174.351 176.300 -0.422 0.000 1.025 160 R CA -0.960 55.030 56.100 -0.184 0.000 0.914 160 R CB 1.206 31.360 30.300 -0.243 0.000 1.236 160 R HN 0.323 nan 8.270 nan 0.000 0.465 161 W N 0.172 121.458 121.300 -0.023 0.000 3.083 161 W HA 0.515 5.178 4.660 0.005 0.000 0.333 161 W C -1.262 175.331 176.519 0.123 0.000 1.217 161 W CA -0.817 56.548 57.345 0.033 0.000 1.170 161 W CB 1.587 31.069 29.460 0.037 0.000 1.437 161 W HN 0.436 nan 8.180 nan 0.000 0.557 162 F N 3.532 123.604 119.950 0.203 0.000 2.388 162 F HA 0.660 5.190 4.527 0.004 0.000 0.358 162 F C -0.482 175.447 175.800 0.214 0.000 1.122 162 F CA -0.689 57.399 58.000 0.146 0.000 1.056 162 F CB 0.392 39.419 39.000 0.045 0.000 1.155 162 F HN 0.074 nan 8.300 nan 0.000 0.461 163 I N 8.079 128.598 120.570 -0.085 0.000 2.382 163 I HA 0.316 4.489 4.170 0.005 0.000 0.285 163 I C -0.972 175.057 176.117 -0.147 0.000 1.007 163 I CA -0.565 60.692 61.300 -0.073 0.000 1.142 163 I CB 1.550 39.453 38.000 -0.162 0.000 1.289 163 I HN 0.490 nan 8.210 nan 0.000 0.453 164 L N 5.357 126.550 121.223 -0.050 0.000 2.346 164 L HA 0.620 4.963 4.340 0.005 0.000 0.276 164 L C 0.789 177.764 176.870 0.175 0.000 1.006 164 L CA -0.520 54.304 54.840 -0.028 0.000 0.817 164 L CB 1.989 43.985 42.059 -0.105 0.000 1.272 164 L HN 0.630 nan 8.230 nan 0.000 0.421 165 G N 0.192 109.035 108.800 0.072 0.000 2.588 165 G HA2 -0.029 3.933 3.960 0.005 0.000 0.278 165 G HA3 -0.029 3.933 3.960 0.005 0.000 0.278 165 G C 0.156 174.997 174.900 -0.099 0.000 1.307 165 G CA 0.013 44.957 45.100 -0.261 0.000 1.016 165 G HN 0.673 nan 8.290 nan 0.000 0.503 166 Y N -0.387 119.790 120.300 -0.205 0.000 2.242 166 Y HA 0.089 4.642 4.550 0.004 0.000 0.291 166 Y C 1.012 176.890 175.900 -0.038 0.000 1.137 166 Y CA 1.216 59.283 58.100 -0.055 0.000 1.181 166 Y CB 0.345 38.846 38.460 0.068 0.000 0.989 166 Y HN 0.275 nan 8.280 nan 0.000 0.527 167 E N 1.344 121.511 120.200 -0.055 0.000 2.207 167 E HA 0.163 4.516 4.350 0.005 0.000 0.270 167 E C -0.464 176.093 176.600 -0.072 0.000 0.927 167 E CA -0.501 55.834 56.400 -0.107 0.000 0.799 167 E CB 1.516 31.215 29.700 -0.001 0.000 1.172 167 E HN 0.417 nan 8.360 nan 0.000 0.404 168 E N 0.000 120.157 120.200 -0.071 0.000 2.725 168 E HA 0.000 4.353 4.350 0.005 0.000 0.291 168 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 168 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440