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 3mk3_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.042 123.742 118.700 -0.001 0.000 2.509 2 N HA 0.812 5.552 4.740 -0.000 0.000 0.287 2 N C -1.321 174.188 175.510 -0.001 0.000 1.121 2 N CA -0.690 52.360 53.050 -0.001 0.000 0.977 2 N CB 1.617 40.104 38.487 -0.001 0.000 1.167 2 N HN 0.635 nan 8.380 nan 0.000 0.476 3 I N 0.967 121.537 120.570 -0.001 0.000 2.730 3 I HA 0.364 4.533 4.170 -0.000 0.000 0.298 3 I C -0.716 175.401 176.117 -0.000 0.000 1.089 3 I CA -1.013 60.287 61.300 -0.000 0.000 1.041 3 I CB 2.209 40.209 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.202 125.772 120.570 -0.000 0.000 2.382 4 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 4 I C -0.646 175.472 176.117 0.000 0.000 1.007 4 I CA -0.678 60.622 61.300 -0.000 0.000 1.142 4 I CB 1.127 39.127 38.000 -0.000 0.000 1.289 4 I HN 0.371 nan 8.210 nan 0.000 0.453 5 K N 5.622 126.022 120.400 0.000 0.000 2.323 5 K HA 0.772 5.092 4.320 -0.000 0.000 0.259 5 K C -0.548 176.053 176.600 0.001 0.000 0.947 5 K CA -0.528 55.759 56.287 0.001 0.000 0.819 5 K CB 2.871 35.371 32.500 0.001 0.000 1.109 5 K HN 0.633 nan 8.250 nan 0.000 0.429 6 A N 2.764 125.585 122.820 0.001 0.000 2.269 6 A HA 0.380 4.700 4.320 -0.000 0.000 0.327 6 A C -0.441 177.144 177.584 0.002 0.000 1.112 6 A CA -0.723 51.315 52.037 0.002 0.000 0.865 6 A CB 0.741 19.742 19.000 0.002 0.000 1.227 6 A HN 0.868 nan 8.150 nan 0.000 0.498 7 N N -0.671 118.030 118.700 0.002 0.000 2.404 7 N HA 0.361 5.101 4.740 -0.000 0.000 0.297 7 N C 0.654 176.165 175.510 0.002 0.000 1.163 7 N CA -0.073 52.978 53.050 0.002 0.000 0.864 7 N CB 1.948 40.436 38.487 0.001 0.000 1.247 7 N HN 0.492 nan 8.380 nan 0.000 0.510 8 V N -0.636 119.278 119.914 0.001 0.000 3.406 8 V HA 0.352 4.472 4.120 -0.000 0.000 0.263 8 V C 0.883 176.978 176.094 0.001 0.000 1.172 8 V CA 0.206 62.507 62.300 0.001 0.000 1.140 8 V CB -0.774 31.049 31.823 0.000 0.000 0.784 8 V HN 0.584 nan 8.190 nan 0.000 0.467 9 A N 0.667 123.488 122.820 0.002 0.000 2.409 9 A HA 0.791 5.111 4.320 -0.000 0.000 0.262 9 A C 0.395 177.981 177.584 0.003 0.000 1.113 9 A CA 0.445 52.483 52.037 0.002 0.000 0.790 9 A CB 0.117 19.118 19.000 0.002 0.000 1.046 9 A HN 1.737 nan 8.150 nan 0.000 0.496 10 A N 4.572 127.394 122.820 0.004 0.000 2.913 10 A HA 0.577 4.897 4.320 -0.000 0.000 0.284 10 A C -2.156 175.432 177.584 0.006 0.000 1.273 10 A CA -0.484 51.556 52.037 0.005 0.000 0.899 10 A CB 0.597 19.601 19.000 0.006 0.000 1.444 10 A HN 0.509 nan 8.150 nan 0.000 0.586 11 P HA -0.033 nan 4.420 nan 0.000 0.218 11 P C 0.274 177.578 177.300 0.007 0.000 1.152 11 P CA 1.081 64.185 63.100 0.006 0.000 0.826 11 P CB 0.257 31.959 31.700 0.004 0.000 0.790 12 D N 0.089 120.492 120.400 0.006 0.000 2.332 12 D HA 0.168 4.808 4.640 -0.000 0.000 0.244 12 D C 0.807 177.111 176.300 0.007 0.000 1.136 12 D CA 0.259 54.262 54.000 0.005 0.000 0.884 12 D CB -0.166 40.635 40.800 0.001 0.000 0.906 12 D HN 0.172 nan 8.370 nan 0.000 0.520 13 A N 0.257 123.085 122.820 0.013 0.000 2.293 13 A HA 0.732 5.052 4.320 -0.000 0.000 0.302 13 A C 0.575 178.180 177.584 0.034 0.000 1.119 13 A CA -0.521 51.529 52.037 0.022 0.000 0.823 13 A CB 0.643 19.657 19.000 0.023 0.000 1.097 13 A HN 0.197 nan 8.150 nan 0.000 0.491 14 R N 0.914 121.446 120.500 0.053 0.000 2.360 14 R HA 0.636 4.976 4.340 -0.000 0.000 0.318 14 R C -1.254 175.164 176.300 0.197 0.000 0.950 14 R CA -0.423 55.738 56.100 0.101 0.000 0.837 14 R CB 0.759 31.088 30.300 0.049 0.000 1.165 14 R HN 0.939 nan 8.270 nan 0.000 0.458 15 V N 1.215 121.231 119.914 0.170 0.000 2.628 15 V HA 0.873 4.992 4.120 -0.000 0.000 0.306 15 V C 0.132 176.210 176.094 -0.027 0.000 1.045 15 V CA -0.962 61.391 62.300 0.089 0.000 0.905 15 V CB 1.949 33.783 31.823 0.018 0.000 0.997 15 V HN 1.112 nan 8.190 nan 0.000 0.436 16 A N 5.442 128.120 122.820 -0.236 0.000 2.318 16 A HA 0.871 5.191 4.320 -0.000 0.000 0.324 16 A C -0.753 176.657 177.584 -0.289 0.000 1.170 16 A CA -0.495 51.259 52.037 -0.472 0.000 0.810 16 A CB 0.594 18.997 19.000 -0.996 0.000 1.198 16 A HN 0.759 nan 8.150 nan 0.000 0.484 17 I N 2.440 122.856 120.570 -0.257 0.000 2.354 17 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 17 I C 0.203 176.154 176.117 -0.277 0.000 0.989 17 I CA -0.320 60.837 61.300 -0.238 0.000 1.188 17 I CB 2.186 40.049 38.000 -0.228 0.000 1.342 17 I HN 0.713 nan 8.210 nan 0.000 0.457 18 T N 5.023 119.427 114.554 -0.250 0.000 2.758 18 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 18 T C -0.366 174.169 174.700 -0.276 0.000 0.981 18 T CA -0.575 61.379 62.100 -0.243 0.000 0.965 18 T CB 1.189 69.957 68.868 -0.168 0.000 0.927 18 T HN 0.289 nan 8.240 nan 0.000 0.448 19 I N 2.352 122.691 120.570 -0.384 0.000 2.530 19 I HA 0.582 4.752 4.170 -0.000 0.000 0.297 19 I C 0.371 176.400 176.117 -0.147 0.000 1.011 19 I CA -1.383 59.682 61.300 -0.391 0.000 1.107 19 I CB 1.957 39.456 38.000 -0.834 0.000 1.285 19 I HN 0.860 nan 8.210 nan 0.000 0.436 20 A N 5.944 128.754 122.820 -0.017 0.000 2.328 20 A HA 0.340 4.660 4.320 -0.000 0.000 0.284 20 A C 1.136 178.907 177.584 0.312 0.000 1.160 20 A CA -0.559 51.567 52.037 0.148 0.000 0.818 20 A CB 0.374 19.446 19.000 0.121 0.000 1.087 20 A HN 0.922 nan 8.150 nan 0.000 0.504 21 R N 2.395 123.151 120.500 0.428 0.000 2.161 21 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 21 R C 0.063 176.583 176.300 0.366 0.000 1.055 21 R CA 0.141 56.512 56.100 0.451 0.000 0.996 21 R CB -0.155 30.314 30.300 0.281 0.000 0.901 21 R HN 0.461 nan 8.270 nan 0.000 0.456 22 F N 3.857 123.900 119.950 0.154 0.000 2.602 22 F HA 0.045 4.572 4.527 -0.000 0.000 0.385 22 F C 0.098 175.976 175.800 0.131 0.000 1.063 22 F CA 0.077 58.150 58.000 0.122 0.000 1.233 22 F CB -0.099 38.968 39.000 0.112 0.000 1.067 22 F HN 0.292 nan 8.300 nan 0.000 0.564 23 N N 2.555 121.608 118.700 0.588 0.000 2.882 23 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 23 N C 1.372 177.042 175.510 0.266 0.000 1.079 23 N CA 1.188 54.396 53.050 0.263 0.000 0.800 23 N CB -1.332 37.162 38.487 0.012 0.000 1.124 23 N HN 0.850 nan 8.380 nan 0.000 0.557 24 Q N -0.758 119.222 119.800 0.300 0.000 2.234 24 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 24 Q C 1.794 177.934 176.000 0.233 0.000 0.980 24 Q CA 1.417 57.386 55.803 0.276 0.000 0.869 24 Q CB -0.510 28.378 28.738 0.250 0.000 0.912 24 Q HN 0.454 nan 8.270 nan 0.000 0.436 25 F N 0.981 120.997 119.950 0.109 0.000 2.184 25 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 25 F C 1.576 177.415 175.800 0.066 0.000 1.076 25 F CA 1.659 59.705 58.000 0.077 0.000 1.295 25 F CB 0.045 39.085 39.000 0.066 0.000 1.026 25 F HN 0.113 nan 8.300 nan 0.000 0.494 26 I N -0.681 120.056 120.570 0.278 0.000 2.729 26 I HA -0.175 3.995 4.170 -0.000 0.000 0.256 26 I C 1.869 178.027 176.117 0.069 0.000 1.115 26 I CA 0.398 61.796 61.300 0.162 0.000 1.446 26 I CB -0.441 37.665 38.000 0.176 0.000 1.176 26 I HN -0.030 nan 8.210 nan 0.000 0.446 27 N N 1.140 119.899 118.700 0.098 0.000 2.272 27 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 27 N C 1.264 176.811 175.510 0.062 0.000 1.014 27 N CA 1.265 54.355 53.050 0.067 0.000 0.870 27 N CB -0.428 38.125 38.487 0.110 0.000 0.975 27 N HN 0.327 nan 8.380 nan 0.000 0.433 28 D N 0.117 120.573 120.400 0.094 0.000 2.092 28 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 28 D C 1.886 178.190 176.300 0.008 0.000 0.994 28 D CA 0.930 54.981 54.000 0.084 0.000 0.828 28 D CB -0.425 40.395 40.800 0.032 0.000 0.963 28 D HN 0.100 nan 8.370 nan 0.000 0.450 29 S N -0.303 115.375 115.700 -0.038 0.000 2.382 29 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 29 S C 1.913 176.494 174.600 -0.031 0.000 1.027 29 S CA 0.361 58.535 58.200 -0.043 0.000 0.991 29 S CB -0.248 62.918 63.200 -0.058 0.000 0.823 29 S HN 0.045 nan 8.310 nan 0.000 0.469 30 L N 1.245 122.451 121.223 -0.029 0.000 2.042 30 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 30 L C 2.171 179.003 176.870 -0.063 0.000 1.076 30 L CA 1.420 56.233 54.840 -0.046 0.000 0.749 30 L CB -0.981 41.045 42.059 -0.054 0.000 0.893 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 L N -0.568 120.616 121.223 -0.064 0.000 1.973 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 31 L C 2.161 179.002 176.870 -0.049 0.000 1.073 31 L CA 1.793 56.583 54.840 -0.082 0.000 0.746 31 L CB -1.227 40.785 42.059 -0.078 0.000 0.891 31 L HN 0.272 nan 8.230 nan 0.000 0.433 32 D N -0.114 120.272 120.400 -0.023 0.000 2.242 32 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 32 D C 2.044 178.330 176.300 -0.023 0.000 1.012 32 D CA 1.697 55.687 54.000 -0.017 0.000 0.875 32 D CB -0.825 39.966 40.800 -0.015 0.000 0.922 32 D HN 0.556 nan 8.370 nan 0.000 0.448 33 G N 0.565 109.348 108.800 -0.028 0.000 2.459 33 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 33 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 33 G C 1.747 176.628 174.900 -0.031 0.000 1.183 33 G CA 1.865 46.949 45.100 -0.027 0.000 0.776 33 G HN 0.467 nan 8.290 nan 0.000 0.552 34 A N 0.194 122.988 122.820 -0.044 0.000 1.865 34 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 34 A C 2.658 180.217 177.584 -0.042 0.000 1.191 34 A CA 2.447 54.453 52.037 -0.050 0.000 0.623 34 A CB -0.911 18.044 19.000 -0.075 0.000 0.826 34 A HN 0.389 nan 8.150 nan 0.000 0.444 35 V N 0.751 120.640 119.914 -0.042 0.000 2.231 35 V HA -0.355 3.764 4.120 -0.000 0.000 0.248 35 V C 2.330 178.413 176.094 -0.019 0.000 1.054 35 V CA 2.731 65.013 62.300 -0.030 0.000 1.015 35 V CB -1.285 30.524 31.823 -0.023 0.000 0.638 35 V HN 0.780 nan 8.190 nan 0.000 0.444 36 D N 0.447 120.837 120.400 -0.016 0.000 2.127 36 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 36 D C 2.072 178.365 176.300 -0.011 0.000 1.000 36 D CA 2.069 56.062 54.000 -0.011 0.000 0.839 36 D CB -0.307 40.487 40.800 -0.010 0.000 0.955 36 D HN 0.406 nan 8.370 nan 0.000 0.446 37 A N 0.352 123.164 122.820 -0.015 0.000 1.870 37 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 37 A C 2.489 180.067 177.584 -0.011 0.000 1.224 37 A CA 2.051 54.080 52.037 -0.013 0.000 0.650 37 A CB -1.325 17.665 19.000 -0.017 0.000 0.836 37 A HN 0.440 nan 8.150 nan 0.000 0.454 38 L N -0.681 120.534 121.223 -0.015 0.000 1.976 38 L HA -0.294 4.046 4.340 -0.000 0.000 0.223 38 L C 3.138 180.005 176.870 -0.005 0.000 1.081 38 L CA 2.556 57.389 54.840 -0.011 0.000 0.784 38 L CB -1.214 40.836 42.059 -0.015 0.000 0.896 38 L HN 0.780 nan 8.230 nan 0.000 0.438 39 T N -2.086 112.465 114.554 -0.005 0.000 2.643 39 T HA -0.266 4.084 4.350 -0.000 0.000 0.256 39 T C 1.938 176.637 174.700 -0.001 0.000 1.061 39 T CA 1.189 63.288 62.100 -0.001 0.000 1.163 39 T CB -0.516 68.352 68.868 0.000 0.000 0.865 39 T HN 0.261 nan 8.240 nan 0.000 0.407 40 R N 0.452 120.951 120.500 -0.002 0.000 2.105 40 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 40 R C 2.253 178.553 176.300 -0.001 0.000 1.135 40 R CA 1.653 57.752 56.100 -0.001 0.000 0.967 40 R CB -0.286 30.012 30.300 -0.002 0.000 0.861 40 R HN 0.451 nan 8.270 nan 0.000 0.442 41 I N -0.551 120.017 120.570 -0.002 0.000 2.512 41 I HA 0.061 4.231 4.170 -0.000 0.000 0.247 41 I C 2.226 178.342 176.117 -0.001 0.000 1.094 41 I CA 1.324 62.623 61.300 -0.002 0.000 1.427 41 I CB -1.205 36.793 38.000 -0.003 0.000 1.149 41 I HN 0.363 nan 8.210 nan 0.000 0.438 42 G N -0.340 108.459 108.800 -0.001 0.000 3.088 42 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 42 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 42 G C 0.776 175.677 174.900 0.002 0.000 1.173 42 G CA 0.065 45.165 45.100 0.000 0.000 0.779 42 G HN 0.355 nan 8.290 nan 0.000 0.540 43 Q N -1.411 118.390 119.800 0.002 0.000 2.481 43 Q HA -0.166 4.174 4.340 -0.000 0.000 0.258 43 Q C 0.423 176.425 176.000 0.005 0.000 0.961 43 Q CA 0.373 56.178 55.803 0.003 0.000 1.121 43 Q CB -2.197 26.543 28.738 0.003 0.000 1.503 43 Q HN 0.280 nan 8.270 nan 0.000 0.544 44 V N 1.249 121.166 119.914 0.005 0.000 2.585 44 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 44 V C 0.902 177.002 176.094 0.009 0.000 1.035 44 V CA -0.108 62.197 62.300 0.009 0.000 1.084 44 V CB 1.165 32.993 31.823 0.009 0.000 0.953 44 V HN 0.035 nan 8.190 nan 0.000 0.483 45 K N 4.696 125.103 120.400 0.012 0.000 2.379 45 K HA 0.065 4.385 4.320 -0.000 0.000 0.284 45 K C 1.002 177.611 176.600 0.016 0.000 1.044 45 K CA -0.116 56.179 56.287 0.012 0.000 0.974 45 K CB 0.675 33.181 32.500 0.011 0.000 0.962 45 K HN 0.849 nan 8.250 nan 0.000 0.474 46 D N 1.937 122.346 120.400 0.015 0.000 2.358 46 D HA -0.119 4.521 4.640 -0.000 0.000 0.241 46 D C 0.007 176.321 176.300 0.024 0.000 1.094 46 D CA 0.233 54.243 54.000 0.017 0.000 0.907 46 D CB 0.008 40.817 40.800 0.014 0.000 0.893 46 D HN 0.566 nan 8.370 nan 0.000 0.528 47 D N -1.198 119.217 120.400 0.025 0.000 2.398 47 D HA 0.001 4.641 4.640 -0.000 0.000 0.210 47 D C 1.011 177.336 176.300 0.041 0.000 1.094 47 D CA -0.355 53.664 54.000 0.031 0.000 0.839 47 D CB -0.020 40.794 40.800 0.024 0.000 0.963 47 D HN -0.126 nan 8.370 nan 0.000 0.506 48 N N 0.328 119.054 118.700 0.043 0.000 2.299 48 N HA 0.166 4.906 4.740 -0.000 0.000 0.187 48 N C -0.085 175.481 175.510 0.093 0.000 1.099 48 N CA 0.066 53.154 53.050 0.062 0.000 0.867 48 N CB 1.103 39.617 38.487 0.045 0.000 0.974 48 N HN 0.335 nan 8.380 nan 0.000 0.477 49 I N 1.485 122.092 120.570 0.062 0.000 2.325 49 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 49 I C 0.394 176.537 176.117 0.043 0.000 1.019 49 I CA -0.234 61.090 61.300 0.040 0.000 1.302 49 I CB 1.200 39.206 38.000 0.010 0.000 1.401 49 I HN -0.103 nan 8.210 nan 0.000 0.485 50 T N 4.245 118.812 114.554 0.022 0.000 2.863 50 T HA 0.666 5.015 4.350 -0.000 0.000 0.285 50 T C -0.792 173.848 174.700 -0.100 0.000 1.009 50 T CA -0.643 61.458 62.100 0.002 0.000 0.989 50 T CB 1.828 70.751 68.868 0.091 0.000 1.004 50 T HN 0.186 nan 8.240 nan 0.000 0.455 51 V N 4.023 123.892 119.914 -0.076 0.000 2.409 51 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 51 V C -0.493 175.518 176.094 -0.139 0.000 1.020 51 V CA -0.706 61.501 62.300 -0.155 0.000 0.848 51 V CB 1.763 33.503 31.823 -0.138 0.000 0.990 51 V HN 0.909 nan 8.190 nan 0.000 0.430 52 V N 4.327 124.110 119.914 -0.218 0.000 2.350 52 V HA 0.383 4.503 4.120 -0.000 0.000 0.285 52 V C -0.840 175.161 176.094 -0.156 0.000 1.014 52 V CA -0.803 61.431 62.300 -0.110 0.000 0.831 52 V CB 1.347 33.117 31.823 -0.088 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.104 126.397 121.300 -0.013 0.000 2.388 53 W HA 0.535 5.194 4.660 -0.000 0.000 0.308 53 W C 0.284 176.808 176.519 0.008 0.000 1.263 53 W CA -0.462 56.883 57.345 -0.000 0.000 1.286 53 W CB 1.055 30.520 29.460 0.008 0.000 1.294 53 W HN 0.532 nan 8.180 nan 0.000 0.493 54 V N 3.204 123.229 119.914 0.185 0.000 2.713 54 V HA 0.510 4.630 4.120 -0.000 0.000 0.307 54 V C -1.462 174.750 176.094 0.195 0.000 1.052 54 V CA -2.309 60.082 62.300 0.151 0.000 0.967 54 V CB 1.567 33.438 31.823 0.080 0.000 1.019 54 V HN 0.310 nan 8.190 nan 0.000 0.459 55 P HA 0.046 nan 4.420 nan 0.000 0.210 55 P C 0.746 178.183 177.300 0.228 0.000 1.191 55 P CA 1.645 64.847 63.100 0.170 0.000 0.917 55 P CB -0.022 31.751 31.700 0.121 0.000 0.778 56 G N -1.862 107.075 108.800 0.229 0.000 2.491 56 G HA2 0.444 4.404 3.960 -0.000 0.000 0.327 56 G HA3 0.444 4.404 3.960 -0.000 0.000 0.327 56 G C 0.950 175.977 174.900 0.211 0.000 1.189 56 G CA 0.130 45.406 45.100 0.292 0.000 0.956 56 G HN 0.207 nan 8.290 nan 0.000 0.491 57 A N -0.525 122.404 122.820 0.183 0.000 2.066 57 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 57 A C 1.860 179.514 177.584 0.117 0.000 1.157 57 A CA 1.217 53.310 52.037 0.094 0.000 0.670 57 A CB -0.566 18.453 19.000 0.032 0.000 0.804 57 A HN 0.737 nan 8.150 nan 0.000 0.453 58 Y N 1.487 121.814 120.300 0.044 0.000 2.333 58 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 58 Y C 1.943 177.863 175.900 0.034 0.000 1.144 58 Y CA 1.834 59.953 58.100 0.032 0.000 1.228 58 Y CB 0.137 38.628 38.460 0.051 0.000 0.985 58 Y HN 0.432 nan 8.280 nan 0.000 0.542 59 E N -0.109 120.115 120.200 0.040 0.000 2.299 59 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 59 E C 2.360 178.923 176.600 -0.061 0.000 0.998 59 E CA 0.498 56.880 56.400 -0.030 0.000 0.851 59 E CB -0.600 29.136 29.700 0.059 0.000 0.795 59 E HN 0.505 nan 8.360 nan 0.000 0.492 60 L N 1.064 122.261 121.223 -0.044 0.000 2.054 60 L HA -0.234 4.106 4.340 -0.000 0.000 0.220 60 L C -0.438 176.390 176.870 -0.070 0.000 1.081 60 L CA 2.067 56.872 54.840 -0.058 0.000 0.780 60 L CB -2.008 40.015 42.059 -0.060 0.000 0.893 60 L HN 0.152 nan 8.230 nan 0.000 0.438 61 P HA -0.217 nan 4.420 nan 0.000 0.208 61 P C 2.006 179.263 177.300 -0.072 0.000 1.195 61 P CA 1.247 64.299 63.100 -0.080 0.000 0.927 61 P CB -0.039 31.592 31.700 -0.116 0.000 0.778 62 L N -0.985 120.185 121.223 -0.088 0.000 2.030 62 L HA -0.345 3.995 4.340 -0.000 0.000 0.222 62 L C 2.245 179.094 176.870 -0.036 0.000 1.082 62 L CA 2.488 57.293 54.840 -0.057 0.000 0.785 62 L CB -1.167 40.858 42.059 -0.056 0.000 0.895 62 L HN -0.017 nan 8.230 nan 0.000 0.439 63 A N -0.548 122.250 122.820 -0.038 0.000 1.865 63 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 63 A C 2.311 179.869 177.584 -0.044 0.000 1.191 63 A CA 2.919 54.936 52.037 -0.033 0.000 0.623 63 A CB -1.192 17.787 19.000 -0.036 0.000 0.826 63 A HN 0.635 nan 8.150 nan 0.000 0.444 64 T N -2.002 112.518 114.554 -0.057 0.000 2.867 64 T HA -0.152 4.197 4.350 -0.000 0.000 0.268 64 T C 1.724 176.407 174.700 -0.030 0.000 1.057 64 T CA 1.648 63.712 62.100 -0.060 0.000 1.136 64 T CB -0.339 68.491 68.868 -0.063 0.000 0.874 64 T HN 0.637 nan 8.240 nan 0.000 0.466 65 E N 1.363 121.549 120.200 -0.023 0.000 2.023 65 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 65 E C 2.540 179.144 176.600 0.007 0.000 1.003 65 E CA 1.254 57.649 56.400 -0.009 0.000 0.809 65 E CB -0.657 29.034 29.700 -0.016 0.000 0.755 65 E HN 0.630 nan 8.360 nan 0.000 0.449 66 A N 1.377 124.202 122.820 0.007 0.000 1.896 66 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 66 A C 2.297 179.916 177.584 0.058 0.000 1.206 66 A CA 1.989 54.042 52.037 0.027 0.000 0.647 66 A CB -1.030 17.984 19.000 0.024 0.000 0.828 66 A HN 0.389 nan 8.150 nan 0.000 0.455 67 L N -1.326 119.929 121.223 0.053 0.000 2.083 67 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 67 L C 3.087 180.072 176.870 0.191 0.000 1.083 67 L CA 1.116 56.031 54.840 0.125 0.000 0.752 67 L CB -0.658 41.355 42.059 -0.076 0.000 0.899 67 L HN 0.495 nan 8.230 nan 0.000 0.433 68 A N -0.117 122.758 122.820 0.092 0.000 1.872 68 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 68 A C 2.304 179.928 177.584 0.067 0.000 1.187 68 A CA 1.052 53.139 52.037 0.084 0.000 0.614 68 A CB -0.222 18.802 19.000 0.040 0.000 0.826 68 A HN 0.186 nan 8.150 nan 0.000 0.442 69 K N 0.377 120.805 120.400 0.048 0.000 2.147 69 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 69 K C 2.243 178.864 176.600 0.034 0.000 1.049 69 K CA 1.316 57.623 56.287 0.033 0.000 0.936 69 K CB -0.649 31.865 32.500 0.024 0.000 0.722 69 K HN 0.508 nan 8.250 nan 0.000 0.446 70 S N 0.135 115.869 115.700 0.056 0.000 2.402 70 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 70 S C 1.651 176.251 174.600 -0.000 0.000 1.030 70 S CA 2.083 60.308 58.200 0.041 0.000 1.003 70 S CB -0.428 62.827 63.200 0.092 0.000 0.813 70 S HN 0.563 nan 8.310 nan 0.000 0.477 71 G N -0.121 108.689 108.800 0.016 0.000 2.220 71 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.269 71 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.269 71 G C 1.006 175.854 174.900 -0.087 0.000 0.977 71 G CA 1.244 46.334 45.100 -0.016 0.000 0.634 71 G HN 1.137 nan 8.290 nan 0.000 0.539 72 K N -1.071 119.209 120.400 -0.202 0.000 2.288 72 K HA 0.396 4.716 4.320 -0.000 0.000 0.201 72 K C 0.812 177.036 176.600 -0.626 0.000 1.048 72 K CA 1.488 57.484 56.287 -0.485 0.000 0.956 72 K CB -0.275 31.778 32.500 -0.744 0.000 0.746 72 K HN 0.727 nan 8.250 nan 0.000 0.461 73 Y N -0.488 119.807 120.300 -0.008 0.000 2.509 73 Y HA 0.337 4.887 4.550 -0.000 0.000 0.341 73 Y C 0.698 176.592 175.900 -0.009 0.000 1.038 73 Y CA -1.485 56.609 58.100 -0.010 0.000 1.089 73 Y CB 2.153 40.605 38.460 -0.014 0.000 1.241 73 Y HN 0.020 nan 8.280 nan 0.000 0.468 74 D N 1.048 121.536 120.400 0.146 0.000 2.333 74 D HA 0.311 4.951 4.640 -0.000 0.000 0.208 74 D C 0.026 176.365 176.300 0.066 0.000 0.984 74 D CA 0.749 54.794 54.000 0.075 0.000 0.873 74 D CB 0.591 41.421 40.800 0.049 0.000 0.935 74 D HN 0.539 nan 8.370 nan 0.000 0.521 75 A N -0.039 122.829 122.820 0.080 0.000 2.590 75 A HA 0.457 4.777 4.320 -0.000 0.000 0.294 75 A C -1.549 176.036 177.584 0.001 0.000 1.046 75 A CA -0.606 51.453 52.037 0.035 0.000 0.684 75 A CB 1.213 20.224 19.000 0.019 0.000 1.279 75 A HN -0.114 nan 8.150 nan 0.000 0.415 76 V N 1.283 121.180 119.914 -0.029 0.000 2.448 76 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 76 V C -0.292 175.757 176.094 -0.074 0.000 1.025 76 V CA -0.653 61.596 62.300 -0.085 0.000 0.859 76 V CB 1.615 33.379 31.823 -0.098 0.000 0.988 76 V HN 0.764 nan 8.190 nan 0.000 0.431 77 V N 4.095 123.949 119.914 -0.101 0.000 2.383 77 V HA 0.677 4.797 4.120 -0.000 0.000 0.275 77 V C 0.540 176.554 176.094 -0.132 0.000 1.036 77 V CA -0.376 61.865 62.300 -0.098 0.000 0.889 77 V CB 1.476 33.240 31.823 -0.099 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.543 129.287 122.820 -0.126 0.000 2.253 78 A HA 0.790 5.110 4.320 -0.000 0.000 0.316 78 A C -0.957 176.501 177.584 -0.209 0.000 1.327 78 A CA -0.382 51.560 52.037 -0.158 0.000 0.917 78 A CB 0.312 19.237 19.000 -0.124 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.354 123.451 121.223 -0.210 0.000 2.322 79 L HA 0.867 5.207 4.340 -0.000 0.000 0.281 79 L C 0.571 177.330 176.870 -0.185 0.000 1.014 79 L CA 0.188 54.902 54.840 -0.209 0.000 0.815 79 L CB 1.550 43.486 42.059 -0.205 0.000 1.247 79 L HN 0.943 nan 8.230 nan 0.000 0.421 80 G N 1.035 109.728 108.800 -0.179 0.000 2.523 80 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 80 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 80 G C -1.584 173.251 174.900 -0.109 0.000 1.450 80 G CA -0.434 44.595 45.100 -0.118 0.000 0.790 80 G HN 0.353 nan 8.290 nan 0.000 0.496 81 T N -0.099 114.416 114.554 -0.065 0.000 2.841 81 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 81 T C -0.814 173.845 174.700 -0.068 0.000 1.000 81 T CA -0.332 61.737 62.100 -0.052 0.000 0.977 81 T CB 1.753 70.611 68.868 -0.017 0.000 0.979 81 T HN 0.634 nan 8.240 nan 0.000 0.446 82 V N 5.102 125.005 119.914 -0.018 0.000 2.398 82 V HA 0.461 4.580 4.120 -0.000 0.000 0.282 82 V C -0.342 175.871 176.094 0.198 0.000 1.014 82 V CA -0.732 61.581 62.300 0.022 0.000 0.838 82 V CB 1.005 32.805 31.823 -0.039 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.937 124.580 120.570 0.121 0.000 2.385 83 I HA 0.476 4.646 4.170 -0.000 0.000 0.294 83 I C 0.719 176.910 176.117 0.123 0.000 0.988 83 I CA -0.568 60.794 61.300 0.103 0.000 1.265 83 I CB 1.316 39.318 38.000 0.004 0.000 1.388 83 I HN 0.562 nan 8.210 nan 0.000 0.480 84 R N 4.076 124.481 120.500 -0.160 0.000 2.537 84 R HA 0.323 4.663 4.340 -0.000 0.000 0.280 84 R C 0.191 176.414 176.300 -0.128 0.000 1.058 84 R CA 0.172 56.028 56.100 -0.407 0.000 1.057 84 R CB 0.633 30.367 30.300 -0.943 0.000 0.973 84 R HN 0.880 nan 8.270 nan 0.000 0.438 85 G N 1.359 110.152 108.800 -0.012 0.000 2.990 85 G HA2 0.318 4.278 3.960 -0.000 0.000 0.208 85 G HA3 0.318 4.278 3.960 -0.000 0.000 0.208 85 G C 0.576 175.476 174.900 0.000 0.000 1.334 85 G CA -0.281 44.828 45.100 0.015 0.000 1.024 85 G HN 0.678 nan 8.290 nan 0.000 0.574 86 G N -1.142 107.669 108.800 0.020 0.000 2.484 86 G HA2 0.257 4.217 3.960 -0.000 0.000 0.218 86 G HA3 0.257 4.217 3.960 -0.000 0.000 0.218 86 G C 0.971 175.891 174.900 0.033 0.000 1.130 86 G CA 1.734 46.842 45.100 0.014 0.000 0.784 86 G HN 0.967 nan 8.290 nan 0.000 0.543 87 T N -3.804 110.791 114.554 0.068 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 0.989 175.771 174.700 0.137 0.000 1.028 87 T CA 0.065 62.224 62.100 0.099 0.000 1.005 87 T CB 1.954 70.893 68.868 0.117 0.000 1.157 87 T HN 0.207 nan 8.240 nan 0.000 0.550 88 A N -0.456 122.451 122.820 0.145 0.000 2.291 88 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 88 A C 1.778 179.446 177.584 0.141 0.000 1.262 88 A CA 0.216 52.318 52.037 0.107 0.000 0.867 88 A CB -1.457 17.572 19.000 0.048 0.000 0.888 88 A HN 1.042 nan 8.150 nan 0.000 0.487 89 H N -0.750 118.413 119.070 0.156 0.000 2.352 89 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 89 H C 1.748 177.148 175.328 0.120 0.000 1.097 89 H CA 2.144 58.299 56.048 0.178 0.000 1.311 89 H CB -0.244 29.599 29.762 0.135 0.000 1.377 89 H HN 0.610 nan 8.280 nan 0.000 0.504 90 F N 1.983 121.945 119.950 0.020 0.000 2.111 90 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 90 F C 2.438 178.148 175.800 -0.149 0.000 1.088 90 F CA 2.259 60.222 58.000 -0.061 0.000 1.243 90 F CB -0.339 38.644 39.000 -0.028 0.000 0.996 90 F HN 0.169 nan 8.300 nan 0.000 0.483 91 E N -0.542 119.518 120.200 -0.233 0.000 2.058 91 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 91 E C 1.958 178.252 176.600 -0.511 0.000 0.997 91 E CA 2.141 58.261 56.400 -0.467 0.000 0.801 91 E CB -0.508 28.833 29.700 -0.597 0.000 0.746 91 E HN 0.639 nan 8.360 nan 0.000 0.450 92 Y N -1.168 119.017 120.300 -0.192 0.000 2.365 92 Y HA -0.012 4.538 4.550 -0.000 0.000 0.293 92 Y C 2.109 177.906 175.900 -0.172 0.000 1.119 92 Y CA 0.397 58.401 58.100 -0.160 0.000 1.203 92 Y CB -0.469 37.901 38.460 -0.149 0.000 1.026 92 Y HN -0.076 nan 8.280 nan 0.000 0.549 93 V N 0.090 119.890 119.914 -0.190 0.000 2.223 93 V HA -0.308 3.812 4.120 -0.000 0.000 0.244 93 V C 2.576 178.631 176.094 -0.065 0.000 1.045 93 V CA 1.982 64.214 62.300 -0.114 0.000 1.000 93 V CB -1.423 30.259 31.823 -0.235 0.000 0.635 93 V HN 0.395 nan 8.190 nan 0.000 0.445 94 A N 0.333 122.989 122.820 -0.273 0.000 1.978 94 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 94 A C 2.301 179.819 177.584 -0.110 0.000 1.170 94 A CA 2.130 54.025 52.037 -0.238 0.000 0.636 94 A CB -1.188 17.483 19.000 -0.548 0.000 0.810 94 A HN 0.580 nan 8.150 nan 0.000 0.448 95 G N -0.608 108.116 108.800 -0.126 0.000 2.454 95 G HA2 0.098 4.058 3.960 -0.000 0.000 0.214 95 G HA3 0.098 4.058 3.960 -0.000 0.000 0.214 95 G C 1.529 176.442 174.900 0.021 0.000 1.217 95 G CA 0.956 46.027 45.100 -0.049 0.000 0.799 95 G HN 0.756 nan 8.290 nan 0.000 0.538 96 G N 0.554 109.410 108.800 0.094 0.000 2.564 96 G HA2 0.153 4.113 3.960 -0.000 0.000 0.216 96 G HA3 0.153 4.113 3.960 -0.000 0.000 0.216 96 G C 1.625 176.543 174.900 0.030 0.000 1.124 96 G CA 1.509 46.677 45.100 0.112 0.000 0.764 96 G HN 0.689 nan 8.290 nan 0.000 0.550 97 A N 0.225 123.078 122.820 0.055 0.000 1.901 97 A HA 0.243 4.562 4.320 -0.000 0.000 0.210 97 A C 2.528 180.193 177.584 0.135 0.000 1.208 97 A CA 1.561 53.634 52.037 0.060 0.000 0.644 97 A CB -0.692 18.357 19.000 0.082 0.000 0.863 97 A HN 0.366 nan 8.150 nan 0.000 0.454 98 S N 0.622 116.411 115.700 0.147 0.000 2.353 98 S HA -0.242 4.228 4.470 -0.000 0.000 0.222 98 S C 1.766 176.333 174.600 -0.055 0.000 1.035 98 S CA 2.145 60.354 58.200 0.016 0.000 1.025 98 S CB -0.654 62.411 63.200 -0.225 0.000 0.902 98 S HN 0.700 nan 8.310 nan 0.000 0.440 99 N N 0.331 119.005 118.700 -0.043 0.000 2.216 99 N HA 0.076 4.816 4.740 -0.000 0.000 0.183 99 N C 2.039 177.532 175.510 -0.028 0.000 1.017 99 N CA 0.755 53.779 53.050 -0.044 0.000 0.861 99 N CB -0.587 37.882 38.487 -0.030 0.000 0.986 99 N HN 0.498 nan 8.380 nan 0.000 0.428 100 G N 1.678 110.464 108.800 -0.023 0.000 2.514 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G C 1.431 176.319 174.900 -0.021 0.000 1.198 100 G CA 0.679 45.755 45.100 -0.039 0.000 0.780 100 G HN 0.131 nan 8.290 nan 0.000 0.565 101 L N 0.673 121.902 121.223 0.011 0.000 2.017 101 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 101 L C 3.466 180.347 176.870 0.019 0.000 1.073 101 L CA 1.116 55.977 54.840 0.034 0.000 0.745 101 L CB -0.478 41.654 42.059 0.121 0.000 0.894 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 A N -0.965 121.854 122.820 -0.001 0.000 1.908 102 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 102 A C 2.537 180.108 177.584 -0.021 0.000 1.181 102 A CA 2.138 54.160 52.037 -0.026 0.000 0.627 102 A CB -0.734 18.225 19.000 -0.068 0.000 0.818 102 A HN 0.385 nan 8.150 nan 0.000 0.445 103 S N -0.646 115.042 115.700 -0.021 0.000 2.343 103 S HA -0.150 4.320 4.470 -0.000 0.000 0.219 103 S C 1.943 176.536 174.600 -0.012 0.000 1.033 103 S CA 1.695 59.884 58.200 -0.018 0.000 1.014 103 S CB -0.630 62.558 63.200 -0.020 0.000 0.915 103 S HN 0.327 nan 8.310 nan 0.000 0.435 104 V N 2.444 122.351 119.914 -0.012 0.000 2.250 104 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 104 V C 2.843 178.935 176.094 -0.002 0.000 1.060 104 V CA 2.187 64.482 62.300 -0.008 0.000 1.030 104 V CB -1.477 30.340 31.823 -0.010 0.000 0.643 104 V HN 0.650 nan 8.190 nan 0.000 0.445 105 A N -0.858 121.962 122.820 -0.000 0.000 1.883 105 A HA -0.345 3.975 4.320 -0.000 0.000 0.217 105 A C 2.269 179.853 177.584 -0.000 0.000 1.186 105 A CA 2.326 54.365 52.037 0.002 0.000 0.624 105 A CB -0.631 18.371 19.000 0.005 0.000 0.822 105 A HN 0.665 nan 8.150 nan 0.000 0.444 106 Q N -0.714 119.083 119.800 -0.005 0.000 2.124 106 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 106 Q C 1.030 177.027 176.000 -0.004 0.000 0.977 106 Q CA 1.894 57.693 55.803 -0.007 0.000 0.850 106 Q CB -0.121 28.610 28.738 -0.011 0.000 0.901 106 Q HN 0.627 nan 8.270 nan 0.000 0.429 107 D N -0.238 120.159 120.400 -0.004 0.000 2.162 107 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 107 D C 2.001 178.302 176.300 0.001 0.000 0.964 107 D CA 1.496 55.495 54.000 -0.002 0.000 0.847 107 D CB -0.209 40.589 40.800 -0.003 0.000 0.988 107 D HN 0.344 nan 8.370 nan 0.000 0.480 108 S N -0.538 115.164 115.700 0.004 0.000 2.527 108 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 108 S C 1.913 176.518 174.600 0.009 0.000 0.985 108 S CA 0.920 59.125 58.200 0.008 0.000 0.921 108 S CB -0.017 63.191 63.200 0.014 0.000 0.772 108 S HN 0.314 nan 8.310 nan 0.000 0.529 109 G N 0.554 109.358 108.800 0.006 0.000 2.196 109 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 109 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 109 G C 0.138 175.044 174.900 0.010 0.000 0.975 109 G CA 0.417 45.521 45.100 0.006 0.000 0.648 109 G HN 0.779 nan 8.290 nan 0.000 0.538 110 V N 1.909 121.832 119.914 0.015 0.000 2.583 110 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 110 V C -1.502 174.601 176.094 0.016 0.000 1.051 110 V CA -1.472 60.841 62.300 0.021 0.000 1.010 110 V CB 1.386 33.228 31.823 0.032 0.000 0.988 110 V HN 0.095 nan 8.190 nan 0.000 0.478 111 P HA 0.198 nan 4.420 nan 0.000 0.271 111 P C -0.839 176.467 177.300 0.010 0.000 1.220 111 P CA 0.058 63.166 63.100 0.012 0.000 0.768 111 P CB 0.591 32.298 31.700 0.012 0.000 0.848 112 V N 3.049 122.971 119.914 0.014 0.000 2.448 112 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 112 V C 0.218 176.334 176.094 0.036 0.000 1.025 112 V CA -0.914 61.396 62.300 0.015 0.000 0.859 112 V CB 1.563 33.398 31.823 0.020 0.000 0.988 112 V HN 0.594 nan 8.190 nan 0.000 0.431 113 A N 4.384 127.218 122.820 0.024 0.000 2.274 113 A HA 0.667 4.987 4.320 -0.000 0.000 0.309 113 A C -0.684 176.942 177.584 0.069 0.000 1.226 113 A CA -0.304 51.757 52.037 0.040 0.000 0.853 113 A CB 0.137 19.137 19.000 0.001 0.000 1.146 113 A HN 0.795 nan 8.150 nan 0.000 0.518 114 F N 3.773 123.701 119.950 -0.036 0.000 2.567 114 F HA 0.473 5.000 4.527 -0.000 0.000 0.352 114 F C 1.054 176.833 175.800 -0.034 0.000 1.229 114 F CA -0.337 57.641 58.000 -0.037 0.000 1.228 114 F CB 0.307 39.288 39.000 -0.032 0.000 1.568 114 F HN 0.508 nan 8.300 nan 0.000 0.634 115 G N 5.020 113.621 108.800 -0.331 0.000 4.178 115 G HA2 0.435 4.395 3.960 -0.000 0.000 0.287 115 G HA3 0.435 4.395 3.960 -0.000 0.000 0.287 115 G C -1.090 173.546 174.900 -0.440 0.000 1.293 115 G CA -0.282 44.645 45.100 -0.289 0.000 1.393 115 G HN 0.344 nan 8.290 nan 0.000 0.623 116 V N 1.628 121.047 119.914 -0.824 0.000 2.357 116 V HA 0.366 4.486 4.120 -0.000 0.000 0.284 116 V C 0.378 176.269 176.094 -0.338 0.000 1.018 116 V CA -0.980 60.922 62.300 -0.663 0.000 0.841 116 V CB 1.474 32.743 31.823 -0.923 0.000 0.991 116 V HN 0.274 nan 8.190 nan 0.000 0.437 117 L N 4.740 125.872 121.223 -0.152 0.000 2.416 117 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 117 L C 0.504 177.394 176.870 0.034 0.000 1.161 117 L CA 0.244 55.067 54.840 -0.028 0.000 0.845 117 L CB 1.060 43.113 42.059 -0.010 0.000 1.119 117 L HN 0.830 nan 8.230 nan 0.000 0.464 118 T N -1.393 113.231 114.554 0.117 0.000 3.226 118 T HA 0.359 4.709 4.350 -0.000 0.000 0.378 118 T C -0.039 174.814 174.700 0.255 0.000 1.380 118 T CA -0.835 61.405 62.100 0.233 0.000 1.396 118 T CB 0.672 69.681 68.868 0.235 0.000 1.044 118 T HN 0.672 nan 8.240 nan 0.000 0.586 119 T N -0.771 113.896 114.554 0.188 0.000 2.919 119 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 119 T C 0.534 175.194 174.700 -0.066 0.000 1.020 119 T CA -0.834 61.301 62.100 0.058 0.000 0.994 119 T CB 1.873 70.760 68.868 0.031 0.000 1.180 119 T HN 0.144 nan 8.240 nan 0.000 0.566 120 E N 0.255 120.392 120.200 -0.105 0.000 2.307 120 E HA 0.180 4.530 4.350 -0.000 0.000 0.195 120 E C 0.813 177.342 176.600 -0.119 0.000 0.975 120 E CA 0.363 56.656 56.400 -0.179 0.000 0.878 120 E CB 0.385 30.000 29.700 -0.141 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.674 114.987 115.700 -0.066 0.000 2.618 121 S HA 0.383 4.853 4.470 -0.000 0.000 0.277 121 S C 0.766 175.351 174.600 -0.024 0.000 1.138 121 S CA -0.704 57.469 58.200 -0.046 0.000 0.844 121 S CB 1.028 64.206 63.200 -0.038 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.163 121.719 120.570 -0.023 0.000 2.286 122 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 122 I C 2.656 178.775 176.117 0.004 0.000 1.115 122 I CA 1.755 63.048 61.300 -0.012 0.000 1.392 122 I CB -0.907 37.072 38.000 -0.035 0.000 1.065 122 I HN 0.954 nan 8.210 nan 0.000 0.418 123 E N 1.277 121.475 120.200 -0.003 0.000 2.065 123 E HA -0.309 4.040 4.350 -0.000 0.000 0.201 123 E C 2.158 178.767 176.600 0.014 0.000 1.016 123 E CA 2.035 58.439 56.400 0.006 0.000 0.818 123 E CB -0.345 29.353 29.700 -0.003 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N -0.415 119.389 119.800 0.007 0.000 2.084 124 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 124 Q C 2.295 178.309 176.000 0.023 0.000 0.978 124 Q CA 1.471 57.281 55.803 0.012 0.000 0.844 124 Q CB -0.302 28.439 28.738 0.004 0.000 0.898 124 Q HN 0.460 nan 8.270 nan 0.000 0.426 125 A N 1.285 124.122 122.820 0.028 0.000 1.908 125 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 125 A C 2.019 179.633 177.584 0.051 0.000 1.181 125 A CA 1.299 53.359 52.037 0.039 0.000 0.627 125 A CB -0.644 18.383 19.000 0.044 0.000 0.818 125 A HN 0.304 nan 8.150 nan 0.000 0.445 126 I N -0.080 120.529 120.570 0.064 0.000 2.264 126 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 126 I C 2.180 178.326 176.117 0.049 0.000 1.111 126 I CA 1.583 62.930 61.300 0.078 0.000 1.382 126 I CB -1.595 36.460 38.000 0.092 0.000 1.060 126 I HN 0.477 nan 8.210 nan 0.000 0.418 127 E N 0.843 121.065 120.200 0.036 0.000 2.153 127 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 127 E C 1.950 178.563 176.600 0.021 0.000 0.988 127 E CA 0.868 57.283 56.400 0.026 0.000 0.811 127 E CB 0.005 29.718 29.700 0.020 0.000 0.746 127 E HN 0.488 nan 8.360 nan 0.000 0.466 128 R N -0.498 120.015 120.500 0.022 0.000 2.362 128 R HA 0.224 4.564 4.340 -0.000 0.000 0.227 128 R C 0.849 177.155 176.300 0.009 0.000 0.905 128 R CA 0.225 56.334 56.100 0.015 0.000 1.067 128 R CB 0.826 31.136 30.300 0.017 0.000 1.078 128 R HN -0.069 nan 8.270 nan 0.000 0.516 129 A N 0.656 123.485 122.820 0.015 0.000 2.577 129 A HA 0.447 4.766 4.320 -0.000 0.000 0.280 129 A C 0.780 178.365 177.584 0.001 0.000 1.331 129 A CA 0.205 52.247 52.037 0.008 0.000 0.935 129 A CB 0.073 19.086 19.000 0.022 0.000 1.082 129 A HN 0.301 nan 8.150 nan 0.000 0.525 130 G N -0.698 108.104 108.800 0.002 0.000 2.247 130 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.111 130 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.111 130 G C 0.229 175.131 174.900 0.004 0.000 1.045 130 G CA 0.560 45.659 45.100 -0.001 0.000 0.715 130 G HN 1.363 nan 8.290 nan 0.000 0.485 131 T N -3.214 111.345 114.554 0.010 0.000 2.442 131 T HA 0.510 4.860 4.350 -0.000 0.000 0.196 131 T C 1.558 176.265 174.700 0.010 0.000 0.744 131 T CA 0.648 62.755 62.100 0.012 0.000 1.320 131 T CB 0.408 69.287 68.868 0.019 0.000 1.899 131 T HN 0.057 nan 8.240 nan 0.000 0.464 132 K N 1.384 121.791 120.400 0.012 0.000 2.077 132 K HA -0.047 4.273 4.320 -0.000 0.000 0.213 132 K C 1.820 178.426 176.600 0.009 0.000 1.051 132 K CA 1.796 58.089 56.287 0.010 0.000 0.929 132 K CB -0.591 31.916 32.500 0.011 0.000 0.715 132 K HN 0.598 nan 8.250 nan 0.000 0.451 133 A N 1.067 123.893 122.820 0.011 0.000 2.640 133 A HA 0.422 4.742 4.320 -0.000 0.000 0.282 133 A C 0.695 178.284 177.584 0.009 0.000 1.357 133 A CA 0.327 52.370 52.037 0.010 0.000 0.946 133 A CB -0.673 18.335 19.000 0.013 0.000 1.065 133 A HN 0.432 nan 8.150 nan 0.000 0.541 134 G N 0.413 109.217 108.800 0.006 0.000 2.569 134 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.259 134 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.259 134 G C -0.223 174.677 174.900 0.001 0.000 1.263 134 G CA 0.046 45.148 45.100 0.003 0.000 0.928 134 G HN 0.829 nan 8.290 nan 0.000 0.572 135 N N 0.438 119.136 118.700 -0.004 0.000 2.617 135 N HA 0.270 5.010 4.740 -0.000 0.000 0.263 135 N C 1.113 176.614 175.510 -0.015 0.000 1.074 135 N CA -0.494 52.550 53.050 -0.010 0.000 0.841 135 N CB 1.183 39.661 38.487 -0.013 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.186 121.576 120.400 -0.017 0.000 2.281 136 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 136 K C 1.479 178.054 176.600 -0.042 0.000 1.046 136 K CA 1.163 57.436 56.287 -0.023 0.000 0.938 136 K CB 0.070 32.553 32.500 -0.027 0.000 0.737 136 K HN 0.619 nan 8.250 nan 0.000 0.458 137 G N 1.132 109.904 108.800 -0.048 0.000 2.484 137 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 137 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 137 G C 1.610 176.481 174.900 -0.048 0.000 1.219 137 G CA 1.072 46.136 45.100 -0.061 0.000 0.791 137 G HN 0.364 nan 8.290 nan 0.000 0.550 138 A N 0.488 123.287 122.820 -0.035 0.000 1.978 138 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 138 A C 2.176 179.747 177.584 -0.021 0.000 1.170 138 A CA 2.138 54.159 52.037 -0.027 0.000 0.636 138 A CB -0.453 18.535 19.000 -0.019 0.000 0.810 138 A HN 0.553 nan 8.150 nan 0.000 0.448 139 E N -0.127 120.062 120.200 -0.018 0.000 2.072 139 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 139 E C 2.115 178.710 176.600 -0.009 0.000 0.985 139 E CA 0.959 57.353 56.400 -0.009 0.000 0.801 139 E CB -0.258 29.441 29.700 -0.002 0.000 0.750 139 E HN 0.523 nan 8.360 nan 0.000 0.452 140 A N 1.262 124.071 122.820 -0.019 0.000 1.930 140 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 140 A C 2.394 179.963 177.584 -0.024 0.000 1.175 140 A CA 1.652 53.678 52.037 -0.020 0.000 0.627 140 A CB -0.713 18.258 19.000 -0.048 0.000 0.815 140 A HN 0.418 nan 8.150 nan 0.000 0.443 141 A N -0.517 122.283 122.820 -0.033 0.000 1.883 141 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 141 A C 2.034 179.607 177.584 -0.018 0.000 1.186 141 A CA 1.792 53.810 52.037 -0.032 0.000 0.624 141 A CB -0.560 18.419 19.000 -0.035 0.000 0.822 141 A HN 0.395 nan 8.150 nan 0.000 0.444 142 L N 0.375 121.590 121.223 -0.013 0.000 2.017 142 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 142 L C 3.013 179.881 176.870 -0.002 0.000 1.073 142 L CA 2.612 57.448 54.840 -0.006 0.000 0.745 142 L CB -1.363 40.693 42.059 -0.004 0.000 0.894 142 L HN 0.657 nan 8.230 nan 0.000 0.432 143 T N -3.484 111.071 114.554 0.001 0.000 2.881 143 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 143 T C 1.883 176.586 174.700 0.005 0.000 1.068 143 T CA 0.982 63.086 62.100 0.006 0.000 1.131 143 T CB -0.527 68.349 68.868 0.014 0.000 0.871 143 T HN 0.255 nan 8.240 nan 0.000 0.479 144 A N 2.139 124.959 122.820 0.000 0.000 1.841 144 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 144 A C 2.429 180.014 177.584 0.002 0.000 1.195 144 A CA 1.419 53.456 52.037 -0.000 0.000 0.611 144 A CB -0.981 18.013 19.000 -0.010 0.000 0.835 144 A HN 0.512 nan 8.150 nan 0.000 0.443 145 L N -0.775 120.448 121.223 0.000 0.000 1.971 145 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 145 L C 2.718 179.590 176.870 0.004 0.000 1.072 145 L CA 2.152 56.994 54.840 0.003 0.000 0.758 145 L CB -0.772 41.288 42.059 0.001 0.000 0.889 145 L HN 0.615 nan 8.230 nan 0.000 0.433 146 E N -0.247 119.955 120.200 0.003 0.000 2.114 146 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 146 E C 2.340 178.942 176.600 0.004 0.000 1.008 146 E CA 1.498 57.901 56.400 0.004 0.000 0.810 146 E CB 0.047 29.749 29.700 0.003 0.000 0.739 146 E HN 0.291 nan 8.360 nan 0.000 0.456 147 M N 0.329 119.932 119.600 0.005 0.000 2.117 147 M HA -0.138 4.341 4.480 -0.000 0.000 0.262 147 M C 2.304 178.608 176.300 0.007 0.000 1.065 147 M CA 1.201 56.505 55.300 0.006 0.000 1.114 147 M CB -0.762 31.843 32.600 0.008 0.000 1.361 147 M HN 0.251 nan 8.290 nan 0.000 0.408 148 I N 0.597 121.172 120.570 0.008 0.000 2.113 148 I HA -0.393 3.777 4.170 -0.000 0.000 0.242 148 I C 1.952 178.073 176.117 0.007 0.000 1.064 148 I CA 1.417 62.723 61.300 0.009 0.000 1.320 148 I CB -0.666 37.341 38.000 0.011 0.000 1.028 148 I HN 0.327 nan 8.210 nan 0.000 0.406 149 N N 0.400 119.103 118.700 0.006 0.000 2.142 149 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 149 N C 1.880 177.392 175.510 0.003 0.000 1.023 149 N CA 1.061 54.113 53.050 0.004 0.000 0.852 149 N CB -0.694 37.795 38.487 0.003 0.000 0.998 149 N HN 0.139 nan 8.380 nan 0.000 0.424 150 V N 1.611 121.527 119.914 0.003 0.000 2.324 150 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 150 V C 2.320 178.416 176.094 0.002 0.000 1.060 150 V CA 1.394 63.696 62.300 0.002 0.000 1.042 150 V CB -0.597 31.228 31.823 0.002 0.000 0.650 150 V HN 0.246 nan 8.190 nan 0.000 0.450 151 L N -0.433 120.791 121.223 0.003 0.000 1.988 151 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 151 L C 2.609 179.481 176.870 0.003 0.000 1.071 151 L CA 2.032 56.873 54.840 0.003 0.000 0.744 151 L CB -0.689 41.373 42.059 0.005 0.000 0.893 151 L HN 0.263 nan 8.230 nan 0.000 0.433 152 K N 0.675 121.077 120.400 0.003 0.000 2.189 152 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 152 K C 1.404 178.005 176.600 0.001 0.000 1.046 152 K CA 1.583 57.872 56.287 0.002 0.000 0.928 152 K CB -0.139 32.362 32.500 0.003 0.000 0.720 152 K HN 0.327 nan 8.250 nan 0.000 0.458 153 A N 1.159 123.980 122.820 0.001 0.000 2.324 153 A HA 0.234 4.554 4.320 -0.000 0.000 0.240 153 A C 0.135 177.719 177.584 0.000 0.000 1.347 153 A CA 0.027 52.064 52.037 0.001 0.000 1.036 153 A CB -0.823 18.177 19.000 0.001 0.000 0.917 153 A HN 0.386 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494