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 1ueh_1_A DATA FIRST_RESID 13 DATA SEQUENCE LPAHGCRHVA IIMDGNGRWA KKQGKIRAFG HKAGAKSVRR AVSFAANNGI DATA SEQUENCE EALTLYAFSX XXXXXXXXXX XXXMELFVWA LDSEVKSLHR HNVRLRIIGD DATA SEQUENCE TSRFNSRLQE RIRKSEALTA GNTGLTLNIA ANYGGRWDIV QGVRQLAEKV DATA SEQUENCE QQGNLQPDQI DEEMLNQHVC MHELAPVDLV IRTGGEHRIS NFLLWQIAYA DATA SEQUENCE ELYFTDVLWP DFDEQDFEGA LNAFANRE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.804 176.870 -0.111 0.000 1.165 13 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 13 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 14 P HA 0.173 nan 4.420 nan 0.000 0.267 14 P C 0.897 177.993 177.300 -0.341 0.000 1.201 14 P CA 0.308 63.221 63.100 -0.313 0.000 0.775 14 P CB 0.902 32.310 31.700 -0.487 0.000 0.854 15 A N 2.076 124.759 122.820 -0.228 0.000 2.084 15 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 15 A C 1.778 179.332 177.584 -0.052 0.000 1.161 15 A CA 1.959 53.929 52.037 -0.112 0.000 0.653 15 A CB -1.423 17.546 19.000 -0.053 0.000 0.802 15 A HN 0.855 nan 8.150 nan 0.000 0.457 16 H N -2.916 116.196 119.070 0.070 0.000 2.547 16 H HA 0.358 4.914 4.556 -0.000 0.000 0.272 16 H C 1.396 176.861 175.328 0.229 0.000 0.989 16 H CA 0.414 56.541 56.048 0.131 0.000 1.214 16 H CB -0.926 28.914 29.762 0.130 0.000 1.389 16 H HN 0.564 nan 8.280 nan 0.000 0.577 17 G N -0.366 108.562 108.800 0.213 0.000 2.175 17 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.265 17 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.265 17 G C 0.270 175.459 174.900 0.481 0.000 0.979 17 G CA 0.350 45.642 45.100 0.321 0.000 0.663 17 G HN 0.778 nan 8.290 nan 0.000 0.533 18 C N 0.707 120.338 119.300 0.551 0.000 2.265 18 C HA 0.731 5.191 4.460 -0.000 0.000 0.332 18 C C 1.792 176.838 174.990 0.093 0.000 1.248 18 C CA -0.455 58.567 59.018 0.006 0.000 1.727 18 C CB 0.029 27.570 27.740 -0.332 0.000 2.348 18 C HN 0.529 nan 8.230 nan 0.000 0.519 19 R N 1.674 122.187 120.500 0.021 0.000 2.206 19 R HA 0.165 4.505 4.340 -0.000 0.000 0.198 19 R C 0.412 176.766 176.300 0.089 0.000 0.986 19 R CA 0.365 56.505 56.100 0.067 0.000 1.029 19 R CB 0.164 30.506 30.300 0.070 0.000 0.966 19 R HN 0.840 nan 8.270 nan 0.000 0.487 20 H N 0.249 119.277 119.070 -0.069 0.000 2.934 20 H HA 0.364 4.920 4.556 -0.000 0.000 0.340 20 H C -1.628 173.657 175.328 -0.071 0.000 1.008 20 H CA -0.828 55.193 56.048 -0.045 0.000 1.317 20 H CB 1.528 31.268 29.762 -0.036 0.000 1.670 20 H HN -0.196 nan 8.280 nan 0.000 0.516 21 V N 3.583 123.649 119.914 0.254 0.000 2.581 21 V HA 0.728 4.848 4.120 -0.000 0.000 0.303 21 V C -0.196 175.968 176.094 0.117 0.000 1.041 21 V CA -0.484 61.880 62.300 0.107 0.000 0.907 21 V CB 1.404 33.344 31.823 0.195 0.000 0.994 21 V HN 0.864 nan 8.190 nan 0.000 0.442 22 A N 5.372 128.186 122.820 -0.009 0.000 2.386 22 A HA 0.943 5.263 4.320 -0.000 0.000 0.311 22 A C -1.010 176.602 177.584 0.046 0.000 1.068 22 A CA -0.557 51.511 52.037 0.051 0.000 0.743 22 A CB 1.155 20.119 19.000 -0.059 0.000 1.258 22 A HN 0.731 nan 8.150 nan 0.000 0.429 23 I N 2.255 122.834 120.570 0.015 0.000 2.533 23 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 23 I C -0.934 174.960 176.117 -0.372 0.000 1.056 23 I CA -0.364 60.800 61.300 -0.227 0.000 1.057 23 I CB 2.087 39.816 38.000 -0.452 0.000 1.240 23 I HN 0.503 nan 8.210 nan 0.000 0.423 24 I N 6.314 126.680 120.570 -0.340 0.000 2.297 24 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 24 I C 0.142 175.985 176.117 -0.457 0.000 1.033 24 I CA -0.270 60.805 61.300 -0.375 0.000 1.253 24 I CB 1.060 38.975 38.000 -0.142 0.000 1.396 24 I HN 0.492 nan 8.210 nan 0.000 0.476 25 M N 5.030 124.233 119.600 -0.662 0.000 3.654 25 M HA 0.224 4.704 4.480 -0.000 0.000 0.212 25 M C -0.736 175.327 176.300 -0.395 0.000 1.354 25 M CA -0.285 54.474 55.300 -0.901 0.000 1.564 25 M CB -0.626 30.907 32.600 -1.778 0.000 1.056 25 M HN 0.391 nan 8.290 nan 0.000 0.608 26 D N 0.475 120.778 120.400 -0.162 0.000 2.312 26 D HA 0.577 5.217 4.640 -0.000 0.000 0.248 26 D C 1.140 177.496 176.300 0.094 0.000 1.086 26 D CA 0.629 54.611 54.000 -0.030 0.000 0.948 26 D CB 1.536 42.323 40.800 -0.022 0.000 1.162 26 D HN 0.614 nan 8.370 nan 0.000 0.446 27 G N 0.940 109.804 108.800 0.107 0.000 2.205 27 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.180 27 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.180 27 G C 0.996 176.009 174.900 0.187 0.000 1.004 27 G CA 0.169 45.362 45.100 0.154 0.000 0.670 27 G HN 0.527 nan 8.290 nan 0.000 0.496 28 N N 0.603 119.399 118.700 0.160 0.000 2.069 28 N HA -0.077 4.663 4.740 -0.000 0.000 0.191 28 N C 2.439 178.012 175.510 0.104 0.000 1.031 28 N CA 1.376 54.497 53.050 0.120 0.000 0.852 28 N CB -0.256 38.303 38.487 0.121 0.000 1.018 28 N HN 0.449 nan 8.380 nan 0.000 0.423 29 G N 1.117 109.936 108.800 0.032 0.000 2.421 29 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 29 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 29 G C 1.554 176.512 174.900 0.096 0.000 1.171 29 G CA 0.467 45.578 45.100 0.018 0.000 0.775 29 G HN 0.218 nan 8.290 nan 0.000 0.543 30 R N -1.152 119.420 120.500 0.119 0.000 2.096 30 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 30 R C 2.236 178.632 176.300 0.162 0.000 1.127 30 R CA 1.298 57.467 56.100 0.115 0.000 0.968 30 R CB -0.389 29.977 30.300 0.111 0.000 0.861 30 R HN 0.564 nan 8.270 nan 0.000 0.440 31 W N 0.859 122.180 121.300 0.035 0.000 2.338 31 W HA -0.219 4.441 4.660 0.000 0.000 0.304 31 W C 2.125 178.683 176.519 0.066 0.000 1.212 31 W CA 2.005 59.379 57.345 0.049 0.000 1.264 31 W CB -0.245 29.247 29.460 0.054 0.000 1.142 31 W HN 0.102 nan 8.180 nan 0.000 0.512 32 A N 0.216 123.244 122.820 0.347 0.000 1.898 32 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 32 A C 2.025 179.604 177.584 -0.008 0.000 1.181 32 A CA 1.848 54.005 52.037 0.200 0.000 0.620 32 A CB -0.970 18.217 19.000 0.313 0.000 0.819 32 A HN 0.365 nan 8.150 nan 0.000 0.442 33 K N -0.066 120.342 120.400 0.012 0.000 2.103 33 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 33 K C 2.038 178.594 176.600 -0.073 0.000 1.048 33 K CA 1.875 58.146 56.287 -0.026 0.000 0.930 33 K CB -0.137 32.362 32.500 -0.001 0.000 0.716 33 K HN 0.313 nan 8.250 nan 0.000 0.444 34 K N 1.159 121.499 120.400 -0.100 0.000 2.209 34 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 34 K C 1.394 177.883 176.600 -0.185 0.000 1.048 34 K CA 1.687 57.893 56.287 -0.134 0.000 0.940 34 K CB 0.102 32.508 32.500 -0.156 0.000 0.729 34 K HN 0.388 nan 8.250 nan 0.000 0.451 35 Q N -1.349 118.303 119.800 -0.247 0.000 2.175 35 Q HA 0.231 4.571 4.340 -0.000 0.000 0.225 35 Q C 0.360 176.238 176.000 -0.203 0.000 0.837 35 Q CA 0.204 55.857 55.803 -0.250 0.000 1.032 35 Q CB 0.548 29.070 28.738 -0.359 0.000 1.137 35 Q HN 0.239 nan 8.270 nan 0.000 0.483 36 G N 1.729 110.438 108.800 -0.152 0.000 2.221 36 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 36 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 36 G C -0.334 174.477 174.900 -0.149 0.000 1.041 36 G CA 0.289 45.312 45.100 -0.127 0.000 0.807 36 G HN 0.280 nan 8.290 nan 0.000 0.502 37 K N -0.242 120.067 120.400 -0.152 0.000 2.281 37 K HA 0.653 4.973 4.320 -0.000 0.000 0.242 37 K C 1.180 177.761 176.600 -0.033 0.000 0.971 37 K CA -0.911 55.280 56.287 -0.160 0.000 0.834 37 K CB 1.990 34.309 32.500 -0.303 0.000 1.181 37 K HN 0.441 nan 8.250 nan 0.000 0.435 38 I N -1.778 118.792 120.570 -0.001 0.000 3.004 38 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 38 I C 1.584 177.755 176.117 0.089 0.000 1.144 38 I CA -0.448 60.876 61.300 0.039 0.000 1.353 38 I CB 0.626 38.648 38.000 0.038 0.000 1.417 38 I HN 0.627 nan 8.210 nan 0.000 0.602 39 R N 2.842 123.365 120.500 0.038 0.000 2.105 39 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 39 R C 2.116 178.370 176.300 -0.076 0.000 1.135 39 R CA 1.888 57.957 56.100 -0.051 0.000 0.967 39 R CB -0.458 29.808 30.300 -0.057 0.000 0.861 39 R HN 0.951 nan 8.270 nan 0.000 0.442 40 A N 0.205 123.076 122.820 0.086 0.000 1.940 40 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 40 A C 1.942 179.641 177.584 0.191 0.000 1.176 40 A CA 1.383 53.522 52.037 0.169 0.000 0.631 40 A CB -0.757 18.332 19.000 0.148 0.000 0.814 40 A HN 0.527 nan 8.150 nan 0.000 0.446 41 F N 0.951 120.942 119.950 0.069 0.000 2.186 41 F HA 0.011 4.538 4.527 0.000 0.000 0.299 41 F C 2.307 178.219 175.800 0.186 0.000 1.090 41 F CA 1.374 59.450 58.000 0.127 0.000 1.307 41 F CB -0.586 38.492 39.000 0.130 0.000 1.019 41 F HN 0.210 nan 8.300 nan 0.000 0.489 42 G N -1.363 107.595 108.800 0.264 0.000 2.408 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 42 G C 1.330 176.201 174.900 -0.047 0.000 1.150 42 G CA 1.056 46.261 45.100 0.176 0.000 0.776 42 G HN 0.525 nan 8.290 nan 0.000 0.542 43 H N 0.334 119.440 119.070 0.059 0.000 2.387 43 H HA 0.041 4.596 4.556 -0.000 0.000 0.299 43 H C 2.609 177.927 175.328 -0.016 0.000 1.090 43 H CA 1.219 57.284 56.048 0.029 0.000 1.332 43 H CB 0.191 29.980 29.762 0.045 0.000 1.386 43 H HN 0.293 nan 8.280 nan 0.000 0.516 44 K N 0.426 120.854 120.400 0.047 0.000 2.097 44 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 44 K C 2.459 178.965 176.600 -0.156 0.000 1.050 44 K CA 0.856 57.122 56.287 -0.035 0.000 0.938 44 K CB 0.018 32.470 32.500 -0.081 0.000 0.718 44 K HN 0.215 nan 8.250 nan 0.000 0.442 45 A N 1.328 123.949 122.820 -0.332 0.000 1.969 45 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 45 A C 2.402 179.754 177.584 -0.386 0.000 1.169 45 A CA 1.732 53.474 52.037 -0.491 0.000 0.635 45 A CB -1.033 17.364 19.000 -1.004 0.000 0.810 45 A HN 0.414 nan 8.150 nan 0.000 0.445 46 G N -0.461 108.218 108.800 -0.202 0.000 2.422 46 G HA2 0.023 3.983 3.960 -0.000 0.000 0.218 46 G HA3 0.023 3.983 3.960 -0.000 0.000 0.218 46 G C 1.688 176.694 174.900 0.177 0.000 1.146 46 G CA 1.290 46.432 45.100 0.070 0.000 0.769 46 G HN 0.755 nan 8.290 nan 0.000 0.547 47 A N 0.857 123.735 122.820 0.096 0.000 1.930 47 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 47 A C 2.295 179.908 177.584 0.048 0.000 1.175 47 A CA 1.845 53.946 52.037 0.107 0.000 0.627 47 A CB -0.290 18.769 19.000 0.098 0.000 0.815 47 A HN 0.386 nan 8.150 nan 0.000 0.443 48 K N -0.466 119.910 120.400 -0.040 0.000 2.097 48 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 48 K C 2.341 178.881 176.600 -0.101 0.000 1.050 48 K CA 1.305 57.549 56.287 -0.072 0.000 0.938 48 K CB -0.212 32.215 32.500 -0.120 0.000 0.718 48 K HN 0.410 nan 8.250 nan 0.000 0.442 49 S N 0.577 116.153 115.700 -0.207 0.000 2.402 49 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 49 S C 1.964 176.532 174.600 -0.054 0.000 1.021 49 S CA 0.750 58.718 58.200 -0.387 0.000 0.974 49 S CB -0.103 62.456 63.200 -1.069 0.000 0.800 49 S HN 0.065 nan 8.310 nan 0.000 0.484 50 V N 2.140 122.203 119.914 0.248 0.000 2.295 50 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 50 V C 2.651 178.855 176.094 0.183 0.000 1.049 50 V CA 1.917 64.430 62.300 0.356 0.000 1.024 50 V CB -0.654 31.334 31.823 0.276 0.000 0.648 50 V HN 0.446 nan 8.190 nan 0.000 0.447 51 R N -0.343 120.210 120.500 0.089 0.000 2.091 51 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 51 R C 2.536 178.867 176.300 0.050 0.000 1.136 51 R CA 1.836 57.957 56.100 0.036 0.000 0.959 51 R CB -0.446 29.851 30.300 -0.005 0.000 0.856 51 R HN 0.438 nan 8.270 nan 0.000 0.437 52 R N 0.676 121.205 120.500 0.048 0.000 2.081 52 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 52 R C 2.136 178.548 176.300 0.187 0.000 1.131 52 R CA 1.655 57.797 56.100 0.069 0.000 0.960 52 R CB -0.220 30.080 30.300 0.000 0.000 0.856 52 R HN 0.232 nan 8.270 nan 0.000 0.436 53 A N 0.180 123.157 122.820 0.263 0.000 1.930 53 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 53 A C 2.255 180.105 177.584 0.444 0.000 1.175 53 A CA 1.331 53.668 52.037 0.501 0.000 0.627 53 A CB -0.400 18.945 19.000 0.575 0.000 0.815 53 A HN 0.227 nan 8.150 nan 0.000 0.443 54 V N -0.288 119.787 119.914 0.269 0.000 2.295 54 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 54 V C 2.850 179.007 176.094 0.106 0.000 1.049 54 V CA 2.344 64.745 62.300 0.169 0.000 1.024 54 V CB -0.783 31.089 31.823 0.082 0.000 0.648 54 V HN 0.683 nan 8.190 nan 0.000 0.447 55 S N -0.565 115.180 115.700 0.074 0.000 2.368 55 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 55 S C 1.950 176.579 174.600 0.048 0.000 1.030 55 S CA 2.016 60.233 58.200 0.029 0.000 0.999 55 S CB -0.488 62.723 63.200 0.018 0.000 0.844 55 S HN 0.566 nan 8.310 nan 0.000 0.459 56 F N 2.186 122.114 119.950 -0.037 0.000 2.102 56 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 56 F C 2.330 177.980 175.800 -0.250 0.000 1.105 56 F CA 1.297 59.210 58.000 -0.146 0.000 1.239 56 F CB -0.873 38.015 39.000 -0.187 0.000 0.991 56 F HN 0.286 nan 8.300 nan 0.000 0.474 57 A N 0.561 123.362 122.820 -0.031 0.000 1.883 57 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 57 A C 2.419 179.923 177.584 -0.134 0.000 1.186 57 A CA 1.991 53.960 52.037 -0.114 0.000 0.624 57 A CB -1.646 17.425 19.000 0.118 0.000 0.822 57 A HN 0.521 nan 8.150 nan 0.000 0.444 58 A N 0.241 123.021 122.820 -0.067 0.000 1.902 58 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 58 A C 1.788 179.311 177.584 -0.103 0.000 1.181 58 A CA 1.798 53.802 52.037 -0.055 0.000 0.623 58 A CB -0.623 18.371 19.000 -0.011 0.000 0.818 58 A HN 0.558 nan 8.150 nan 0.000 0.443 59 N N 0.426 119.029 118.700 -0.162 0.000 2.494 59 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 59 N C 0.385 175.739 175.510 -0.261 0.000 1.076 59 N CA 0.584 53.521 53.050 -0.187 0.000 0.908 59 N CB -0.252 38.120 38.487 -0.193 0.000 0.967 59 N HN 0.503 nan 8.380 nan 0.000 0.449 60 N N 0.021 118.512 118.700 -0.349 0.000 2.275 60 N HA 0.101 4.841 4.740 -0.000 0.000 0.236 60 N C 0.492 175.961 175.510 -0.068 0.000 1.154 60 N CA 0.127 52.997 53.050 -0.300 0.000 0.866 60 N CB 0.997 39.108 38.487 -0.627 0.000 1.093 60 N HN 0.146 nan 8.380 nan 0.000 0.515 61 G N 1.553 110.304 108.800 -0.082 0.000 2.203 61 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 61 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 61 G C 0.227 175.139 174.900 0.019 0.000 1.012 61 G CA 0.021 45.100 45.100 -0.036 0.000 0.749 61 G HN 0.390 nan 8.290 nan 0.000 0.512 62 I N 0.321 120.904 120.570 0.022 0.000 2.588 62 I HA 0.105 4.275 4.170 -0.000 0.000 0.283 62 I C 1.620 177.744 176.117 0.012 0.000 1.119 62 I CA -0.028 61.300 61.300 0.047 0.000 1.419 62 I CB 0.764 38.778 38.000 0.023 0.000 1.394 62 I HN 0.246 nan 8.210 nan 0.000 0.562 63 E N 4.436 124.639 120.200 0.006 0.000 2.076 63 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 63 E C 0.257 176.804 176.600 -0.088 0.000 0.979 63 E CA 0.555 56.933 56.400 -0.036 0.000 0.807 63 E CB 0.238 29.915 29.700 -0.038 0.000 0.761 63 E HN 0.728 nan 8.360 nan 0.000 0.454 64 A N 0.783 123.525 122.820 -0.131 0.000 2.515 64 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 64 A C -1.775 175.762 177.584 -0.078 0.000 1.059 64 A CA -0.647 51.239 52.037 -0.252 0.000 0.698 64 A CB 1.549 20.110 19.000 -0.732 0.000 1.289 64 A HN 0.079 nan 8.150 nan 0.000 0.404 65 L N 1.213 122.438 121.223 0.004 0.000 2.409 65 L HA 0.785 5.125 4.340 -0.000 0.000 0.272 65 L C -0.787 176.155 176.870 0.120 0.000 0.980 65 L CA 0.289 55.213 54.840 0.141 0.000 0.826 65 L CB 2.253 44.411 42.059 0.166 0.000 1.268 65 L HN 0.612 nan 8.230 nan 0.000 0.407 66 T N 6.367 121.028 114.554 0.178 0.000 2.815 66 T HA 0.615 4.965 4.350 -0.000 0.000 0.289 66 T C -0.522 174.264 174.700 0.143 0.000 1.000 66 T CA -0.286 61.905 62.100 0.152 0.000 0.958 66 T CB 0.756 69.740 68.868 0.194 0.000 0.944 66 T HN 0.437 nan 8.240 nan 0.000 0.442 67 L N 3.052 124.308 121.223 0.055 0.000 2.329 67 L HA 0.474 4.814 4.340 -0.000 0.000 0.279 67 L C -0.428 176.373 176.870 -0.116 0.000 1.014 67 L CA -1.191 53.603 54.840 -0.077 0.000 0.814 67 L CB 1.667 43.653 42.059 -0.121 0.000 1.257 67 L HN 0.683 nan 8.230 nan 0.000 0.424 68 Y N 2.307 122.255 120.300 -0.586 0.000 2.556 68 Y HA 0.212 4.762 4.550 0.000 0.000 0.352 68 Y C 1.016 176.641 175.900 -0.458 0.000 1.006 68 Y CA -0.729 56.941 58.100 -0.718 0.000 1.277 68 Y CB 1.356 38.999 38.460 -1.360 0.000 1.136 68 Y HN 0.869 nan 8.280 nan 0.000 0.523 69 A N 6.514 129.195 122.820 -0.232 0.000 1.855 69 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 69 A C -0.248 177.203 177.584 -0.222 0.000 1.195 69 A CA 1.255 53.132 52.037 -0.267 0.000 0.610 69 A CB -0.095 18.691 19.000 -0.357 0.000 0.837 69 A HN 0.823 nan 8.150 nan 0.000 0.444 70 F N -3.054 116.679 119.950 -0.361 0.000 2.746 70 F HA 0.557 5.084 4.527 0.000 0.000 0.311 70 F C -0.371 175.324 175.800 -0.175 0.000 1.135 70 F CA -0.871 56.889 58.000 -0.401 0.000 0.954 70 F CB 0.270 39.105 39.000 -0.275 0.000 1.276 70 F HN 0.117 nan 8.300 nan 0.000 0.440 87 E N 1.073 121.229 120.200 -0.072 0.000 2.051 87 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 87 E C 1.523 178.160 176.600 0.062 0.000 0.991 87 E CA 2.422 58.811 56.400 -0.019 0.000 0.799 87 E CB -0.430 29.242 29.700 -0.046 0.000 0.748 87 E HN 0.670 nan 8.360 nan 0.000 0.449 88 L N -0.185 121.074 121.223 0.060 0.000 2.275 88 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 88 L C 2.236 179.251 176.870 0.242 0.000 1.119 88 L CA 0.603 55.540 54.840 0.162 0.000 0.790 88 L CB -0.538 41.565 42.059 0.073 0.000 0.919 88 L HN 0.157 nan 8.230 nan 0.000 0.443 89 F N 0.773 120.740 119.950 0.029 0.000 2.149 89 F HA -0.048 4.479 4.527 -0.000 0.000 0.294 89 F C 2.246 178.061 175.800 0.025 0.000 1.095 89 F CA 0.999 59.029 58.000 0.049 0.000 1.276 89 F CB -0.480 38.586 39.000 0.110 0.000 1.023 89 F HN -0.277 nan 8.300 nan 0.000 0.480 90 V N 0.591 120.428 119.914 -0.128 0.000 2.332 90 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 90 V C 2.327 178.395 176.094 -0.044 0.000 1.055 90 V CA 2.107 64.279 62.300 -0.214 0.000 1.038 90 V CB -1.118 30.657 31.823 -0.080 0.000 0.651 90 V HN 0.698 nan 8.190 nan 0.000 0.450 91 W N 0.725 121.951 121.300 -0.123 0.000 2.355 91 W HA -0.253 4.407 4.660 0.000 0.000 0.309 91 W C 2.453 178.925 176.519 -0.077 0.000 1.206 91 W CA 1.544 58.842 57.345 -0.078 0.000 1.284 91 W CB -0.162 29.276 29.460 -0.037 0.000 1.145 91 W HN 0.302 nan 8.180 nan 0.000 0.502 92 A N 1.272 123.985 122.820 -0.178 0.000 1.873 92 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 92 A C 2.078 179.471 177.584 -0.318 0.000 1.193 92 A CA 2.097 53.960 52.037 -0.290 0.000 0.629 92 A CB -1.335 17.631 19.000 -0.056 0.000 0.826 92 A HN 0.408 nan 8.150 nan 0.000 0.447 93 L N -0.466 120.574 121.223 -0.306 0.000 2.127 93 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 93 L C 2.365 179.089 176.870 -0.243 0.000 1.089 93 L CA 1.747 56.419 54.840 -0.281 0.000 0.757 93 L CB -0.499 41.334 42.059 -0.377 0.000 0.899 93 L HN 0.532 nan 8.230 nan 0.000 0.434 94 D N -0.675 119.560 120.400 -0.274 0.000 2.277 94 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 94 D C 1.773 177.881 176.300 -0.321 0.000 0.962 94 D CA 1.441 55.300 54.000 -0.236 0.000 0.865 94 D CB 0.465 41.182 40.800 -0.138 0.000 0.939 94 D HN 0.418 nan 8.370 nan 0.000 0.510 95 S N -1.371 114.026 115.700 -0.505 0.000 2.649 95 S HA 0.167 4.637 4.470 -0.000 0.000 0.246 95 S C 1.246 175.652 174.600 -0.324 0.000 1.057 95 S CA -0.509 57.406 58.200 -0.475 0.000 1.051 95 S CB 0.622 63.330 63.200 -0.820 0.000 1.018 95 S HN -0.023 nan 8.310 nan 0.000 0.569 96 E N 1.475 121.502 120.200 -0.287 0.000 2.389 96 E HA 0.248 4.598 4.350 -0.000 0.000 0.199 96 E C 1.860 178.411 176.600 -0.082 0.000 0.978 96 E CA 0.359 56.661 56.400 -0.164 0.000 0.912 96 E CB 0.056 29.667 29.700 -0.148 0.000 0.907 96 E HN 0.363 nan 8.360 nan 0.000 0.494 97 V N 1.807 121.667 119.914 -0.090 0.000 2.407 97 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 97 V C 2.122 178.225 176.094 0.015 0.000 1.055 97 V CA 1.771 64.048 62.300 -0.037 0.000 1.049 97 V CB -0.369 31.415 31.823 -0.066 0.000 0.662 97 V HN 0.199 nan 8.190 nan 0.000 0.455 98 K N -0.012 120.385 120.400 -0.006 0.000 2.097 98 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 98 K C 2.487 179.145 176.600 0.096 0.000 1.049 98 K CA 1.654 57.968 56.287 0.045 0.000 0.933 98 K CB -0.386 32.118 32.500 0.006 0.000 0.717 98 K HN 0.386 nan 8.250 nan 0.000 0.442 99 S N 0.786 116.529 115.700 0.073 0.000 2.387 99 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 99 S C 1.870 176.619 174.600 0.248 0.000 1.026 99 S CA 0.702 58.992 58.200 0.150 0.000 0.972 99 S CB -0.139 63.114 63.200 0.089 0.000 0.814 99 S HN 0.178 nan 8.310 nan 0.000 0.477 100 L N 0.473 121.777 121.223 0.135 0.000 2.046 100 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 100 L C 2.590 179.566 176.870 0.176 0.000 1.077 100 L CA 1.797 56.714 54.840 0.129 0.000 0.747 100 L CB -0.690 41.413 42.059 0.073 0.000 0.896 100 L HN 0.429 nan 8.230 nan 0.000 0.432 101 H N 0.591 119.695 119.070 0.057 0.000 2.353 101 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 101 H C 2.293 177.633 175.328 0.021 0.000 1.090 101 H CA 1.632 57.698 56.048 0.029 0.000 1.327 101 H CB 0.103 29.869 29.762 0.006 0.000 1.383 101 H HN 0.075 nan 8.280 nan 0.000 0.508 102 R N -0.905 119.566 120.500 -0.049 0.000 2.237 102 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 102 R C 0.813 176.943 176.300 -0.284 0.000 1.080 102 R CA 1.091 57.073 56.100 -0.197 0.000 0.995 102 R CB -0.062 30.142 30.300 -0.161 0.000 0.875 102 R HN 0.558 nan 8.270 nan 0.000 0.462 103 H N -0.759 118.267 119.070 -0.074 0.000 2.520 103 H HA 0.123 4.679 4.556 -0.000 0.000 0.284 103 H C 0.061 175.352 175.328 -0.062 0.000 1.037 103 H CA -0.210 55.806 56.048 -0.054 0.000 1.168 103 H CB 0.228 29.977 29.762 -0.023 0.000 1.497 103 H HN 0.039 nan 8.280 nan 0.000 0.547 104 N N 0.274 118.956 118.700 -0.030 0.000 2.754 104 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 104 N C -1.287 174.234 175.510 0.017 0.000 1.093 104 N CA 0.434 53.459 53.050 -0.042 0.000 0.699 104 N CB -1.434 37.023 38.487 -0.049 0.000 1.016 104 N HN 0.109 nan 8.380 nan 0.000 0.552 105 V N 0.965 120.912 119.914 0.055 0.000 2.481 105 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 105 V C 1.021 177.152 176.094 0.061 0.000 1.042 105 V CA -0.628 61.704 62.300 0.054 0.000 0.928 105 V CB 1.588 33.448 31.823 0.060 0.000 0.986 105 V HN 0.266 nan 8.190 nan 0.000 0.462 106 R N 4.055 124.577 120.500 0.037 0.000 2.202 106 R HA 0.476 4.816 4.340 -0.000 0.000 0.334 106 R C -1.000 175.317 176.300 0.028 0.000 1.036 106 R CA -0.638 55.482 56.100 0.034 0.000 0.878 106 R CB 0.769 31.076 30.300 0.012 0.000 1.067 106 R HN 0.594 nan 8.270 nan 0.000 0.457 107 L N 4.951 126.196 121.223 0.037 0.000 2.289 107 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 107 L C -0.953 175.939 176.870 0.036 0.000 1.049 107 L CA -0.019 54.844 54.840 0.038 0.000 0.804 107 L CB 0.980 43.064 42.059 0.042 0.000 1.195 107 L HN 0.600 nan 8.230 nan 0.000 0.428 108 R N 6.135 126.659 120.500 0.040 0.000 2.621 108 R HA 0.541 4.881 4.340 -0.000 0.000 0.284 108 R C -1.363 174.978 176.300 0.069 0.000 0.998 108 R CA -0.772 55.355 56.100 0.045 0.000 0.895 108 R CB 1.871 32.182 30.300 0.019 0.000 1.195 108 R HN 0.483 nan 8.270 nan 0.000 0.450 109 I N 4.881 125.511 120.570 0.100 0.000 2.336 109 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 109 I C 0.713 176.893 176.117 0.104 0.000 0.991 109 I CA -0.926 60.449 61.300 0.126 0.000 1.227 109 I CB 1.195 39.334 38.000 0.232 0.000 1.366 109 I HN 0.564 nan 8.210 nan 0.000 0.466 110 I N 2.775 123.390 120.570 0.073 0.000 2.530 110 I HA 1.020 5.190 4.170 -0.000 0.000 0.297 110 I C 0.154 176.375 176.117 0.174 0.000 1.011 110 I CA -0.347 61.035 61.300 0.137 0.000 1.107 110 I CB 2.206 40.266 38.000 0.101 0.000 1.285 110 I HN 0.679 nan 8.210 nan 0.000 0.436 111 G N 3.574 112.521 108.800 0.245 0.000 2.353 111 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.424 111 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.424 111 G C -1.740 172.845 174.900 -0.525 0.000 1.320 111 G CA -0.717 44.281 45.100 -0.171 0.000 0.995 111 G HN 0.904 nan 8.290 nan 0.000 0.580 112 D N 0.606 120.359 120.400 -1.079 0.000 2.470 112 D HA 0.416 5.055 4.640 -0.000 0.000 0.226 112 D C 1.878 177.780 176.300 -0.663 0.000 1.196 112 D CA 0.622 54.164 54.000 -0.763 0.000 0.979 112 D CB 0.352 40.577 40.800 -0.958 0.000 1.059 112 D HN 0.679 nan 8.370 nan 0.000 0.515 113 T N -1.179 113.095 114.554 -0.466 0.000 3.081 113 T HA -0.073 4.277 4.350 -0.000 0.000 0.250 113 T C 1.711 176.183 174.700 -0.380 0.000 1.100 113 T CA 0.409 62.125 62.100 -0.640 0.000 1.038 113 T CB -0.189 68.634 68.868 -0.075 0.000 0.962 113 T HN 0.195 nan 8.240 nan 0.000 0.516 114 S N 1.019 116.587 115.700 -0.219 0.000 2.595 114 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 114 S C 1.898 176.438 174.600 -0.101 0.000 0.974 114 S CA 0.233 58.379 58.200 -0.090 0.000 0.942 114 S CB -0.508 62.675 63.200 -0.029 0.000 0.766 114 S HN 0.610 nan 8.310 nan 0.000 0.536 115 R N -0.756 119.605 120.500 -0.232 0.000 2.254 115 R HA 0.273 4.613 4.340 -0.000 0.000 0.193 115 R C -0.444 175.880 176.300 0.041 0.000 0.929 115 R CA -0.188 55.835 56.100 -0.128 0.000 1.038 115 R CB 0.067 30.256 30.300 -0.184 0.000 1.009 115 R HN 0.340 nan 8.270 nan 0.000 0.512 116 F N 2.466 122.453 119.950 0.062 0.000 2.490 116 F HA 0.066 4.593 4.527 -0.000 0.000 0.336 116 F C 0.684 176.520 175.800 0.060 0.000 1.178 116 F CA -1.334 56.715 58.000 0.082 0.000 1.301 116 F CB -0.093 38.981 39.000 0.124 0.000 1.175 116 F HN 0.140 nan 8.300 nan 0.000 0.593 117 N N -0.780 118.076 118.700 0.260 0.000 2.454 117 N HA 0.008 4.748 4.740 -0.000 0.000 0.254 117 N C 0.775 176.363 175.510 0.129 0.000 1.228 117 N CA 0.458 53.593 53.050 0.141 0.000 0.900 117 N CB 0.317 38.857 38.487 0.088 0.000 1.089 117 N HN 0.554 nan 8.380 nan 0.000 0.449 118 S N 1.289 117.044 115.700 0.091 0.000 2.441 118 S HA -0.313 4.157 4.470 -0.000 0.000 0.242 118 S C 1.677 176.315 174.600 0.062 0.000 1.018 118 S CA 1.103 59.347 58.200 0.075 0.000 0.988 118 S CB -0.419 62.812 63.200 0.052 0.000 0.778 118 S HN 0.748 nan 8.310 nan 0.000 0.498 119 R N 0.064 120.595 120.500 0.051 0.000 2.100 119 R HA 0.176 4.516 4.340 -0.000 0.000 0.220 119 R C 2.310 178.623 176.300 0.021 0.000 1.091 119 R CA 0.880 56.997 56.100 0.028 0.000 0.986 119 R CB -0.341 29.969 30.300 0.016 0.000 0.888 119 R HN 0.442 nan 8.270 nan 0.000 0.444 120 L N 1.371 122.611 121.223 0.029 0.000 2.093 120 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 120 L C 1.901 178.810 176.870 0.064 0.000 1.085 120 L CA 1.736 56.572 54.840 -0.007 0.000 0.755 120 L CB -0.357 41.672 42.059 -0.051 0.000 0.904 120 L HN 0.212 nan 8.230 nan 0.000 0.435 121 Q N -0.730 119.155 119.800 0.142 0.000 2.124 121 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 121 Q C 2.135 178.189 176.000 0.090 0.000 0.977 121 Q CA 1.876 57.777 55.803 0.162 0.000 0.850 121 Q CB -0.084 28.747 28.738 0.154 0.000 0.901 121 Q HN 0.638 nan 8.270 nan 0.000 0.429 122 E N 0.597 120.831 120.200 0.056 0.000 2.072 122 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 122 E C 2.015 178.621 176.600 0.010 0.000 0.982 122 E CA 0.542 56.960 56.400 0.030 0.000 0.803 122 E CB 0.205 29.917 29.700 0.021 0.000 0.755 122 E HN 0.172 nan 8.360 nan 0.000 0.453 123 R N 0.151 120.646 120.500 -0.009 0.000 2.091 123 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 123 R C 2.399 178.674 176.300 -0.042 0.000 1.136 123 R CA 1.327 57.401 56.100 -0.044 0.000 0.959 123 R CB -0.265 29.984 30.300 -0.085 0.000 0.856 123 R HN 0.273 nan 8.270 nan 0.000 0.437 124 I N 0.115 120.678 120.570 -0.012 0.000 2.179 124 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 124 I C 2.772 178.910 176.117 0.036 0.000 1.088 124 I CA 1.255 62.572 61.300 0.028 0.000 1.357 124 I CB -0.298 37.781 38.000 0.132 0.000 1.051 124 I HN 0.176 nan 8.210 nan 0.000 0.409 125 R N 1.244 121.768 120.500 0.041 0.000 2.091 125 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 125 R C 2.277 178.581 176.300 0.006 0.000 1.136 125 R CA 1.406 57.525 56.100 0.031 0.000 0.959 125 R CB 0.007 30.327 30.300 0.034 0.000 0.856 125 R HN 0.246 nan 8.270 nan 0.000 0.437 126 K N -0.130 120.264 120.400 -0.008 0.000 2.057 126 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 126 K C 2.131 178.705 176.600 -0.044 0.000 1.050 126 K CA 1.471 57.741 56.287 -0.028 0.000 0.935 126 K CB -0.075 32.404 32.500 -0.036 0.000 0.715 126 K HN 0.141 nan 8.250 nan 0.000 0.439 127 S N 1.583 117.259 115.700 -0.041 0.000 2.368 127 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 127 S C 1.844 176.426 174.600 -0.030 0.000 1.029 127 S CA 1.169 59.340 58.200 -0.049 0.000 0.988 127 S CB -0.101 63.070 63.200 -0.047 0.000 0.838 127 S HN 0.371 nan 8.310 nan 0.000 0.462 128 E N 1.550 121.747 120.200 -0.005 0.000 2.072 128 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 128 E C 2.413 179.010 176.600 -0.006 0.000 0.985 128 E CA 0.980 57.384 56.400 0.007 0.000 0.801 128 E CB -0.288 29.428 29.700 0.026 0.000 0.750 128 E HN 0.504 nan 8.360 nan 0.000 0.452 129 A N 1.640 124.451 122.820 -0.015 0.000 1.883 129 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 129 A C 2.236 179.794 177.584 -0.043 0.000 1.186 129 A CA 1.238 53.263 52.037 -0.021 0.000 0.624 129 A CB -0.662 18.325 19.000 -0.022 0.000 0.822 129 A HN 0.238 nan 8.150 nan 0.000 0.444 130 L N 0.424 121.596 121.223 -0.085 0.000 2.012 130 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 130 L C 2.477 179.262 176.870 -0.142 0.000 1.073 130 L CA 3.027 57.759 54.840 -0.179 0.000 0.748 130 L CB -0.714 41.172 42.059 -0.289 0.000 0.891 130 L HN 0.538 nan 8.230 nan 0.000 0.431 131 T N -3.992 110.535 114.554 -0.045 0.000 3.086 131 T HA 0.290 4.640 4.350 -0.000 0.000 0.250 131 T C 1.761 176.497 174.700 0.060 0.000 1.074 131 T CA 0.313 62.459 62.100 0.077 0.000 0.988 131 T CB -0.330 68.596 68.868 0.096 0.000 0.988 131 T HN 0.331 nan 8.240 nan 0.000 0.530 132 A N 1.751 124.586 122.820 0.026 0.000 1.986 132 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 132 A C 2.393 179.990 177.584 0.022 0.000 1.171 132 A CA 1.496 53.544 52.037 0.019 0.000 0.640 132 A CB -1.299 17.706 19.000 0.009 0.000 0.811 132 A HN 0.637 nan 8.150 nan 0.000 0.451 133 G N -0.872 107.949 108.800 0.035 0.000 3.141 133 G HA2 0.135 4.095 3.960 -0.000 0.000 0.218 133 G HA3 0.135 4.095 3.960 -0.000 0.000 0.218 133 G C 0.173 175.094 174.900 0.036 0.000 1.170 133 G CA -0.402 44.717 45.100 0.032 0.000 0.769 133 G HN 0.390 nan 8.290 nan 0.000 0.546 134 N N 0.727 119.456 118.700 0.049 0.000 2.508 134 N HA 0.203 4.943 4.740 -0.000 0.000 0.264 134 N C 1.241 176.757 175.510 0.010 0.000 1.216 134 N CA 0.448 53.518 53.050 0.034 0.000 0.943 134 N CB 1.451 39.970 38.487 0.054 0.000 1.113 134 N HN 0.119 nan 8.380 nan 0.000 0.447 135 T N -3.024 111.527 114.554 -0.004 0.000 3.129 135 T HA 0.329 4.679 4.350 -0.000 0.000 0.267 135 T C 0.944 175.634 174.700 -0.015 0.000 1.018 135 T CA -0.439 61.654 62.100 -0.011 0.000 0.903 135 T CB 0.003 68.862 68.868 -0.015 0.000 1.067 135 T HN 0.372 nan 8.240 nan 0.000 0.549 136 G N 1.755 110.548 108.800 -0.011 0.000 2.975 136 G HA2 0.542 4.502 3.960 -0.000 0.000 0.159 136 G HA3 0.542 4.502 3.960 -0.000 0.000 0.159 136 G C -0.286 174.606 174.900 -0.012 0.000 1.525 136 G CA -0.937 44.156 45.100 -0.012 0.000 1.075 136 G HN 0.453 nan 8.290 nan 0.000 0.574 137 L N 0.448 121.667 121.223 -0.006 0.000 2.490 137 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 137 L C 0.258 177.120 176.870 -0.012 0.000 1.201 137 L CA 0.435 55.269 54.840 -0.010 0.000 0.869 137 L CB 0.648 42.710 42.059 0.006 0.000 1.123 137 L HN 0.277 nan 8.230 nan 0.000 0.484 138 T N 6.639 121.170 114.554 -0.039 0.000 2.744 138 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 138 T C -0.640 174.037 174.700 -0.039 0.000 0.957 138 T CA -0.191 61.882 62.100 -0.045 0.000 1.002 138 T CB 0.660 69.477 68.868 -0.084 0.000 0.919 138 T HN 0.502 nan 8.240 nan 0.000 0.468 139 L N 5.107 126.327 121.223 -0.005 0.000 2.280 139 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 139 L C -0.719 176.161 176.870 0.016 0.000 1.023 139 L CA -0.413 54.436 54.840 0.016 0.000 0.819 139 L CB 0.531 42.613 42.059 0.038 0.000 1.212 139 L HN 0.495 nan 8.230 nan 0.000 0.420 140 N N 6.433 125.142 118.700 0.014 0.000 2.425 140 N HA 0.515 5.255 4.740 -0.000 0.000 0.268 140 N C -1.088 174.431 175.510 0.016 0.000 0.991 140 N CA -0.527 52.531 53.050 0.013 0.000 0.931 140 N CB 1.477 39.967 38.487 0.004 0.000 1.130 140 N HN 0.400 nan 8.380 nan 0.000 0.493 141 I N 1.844 122.424 120.570 0.015 0.000 2.330 141 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 141 I C 0.104 176.168 176.117 -0.088 0.000 1.001 141 I CA -0.926 60.362 61.300 -0.020 0.000 1.193 141 I CB 0.784 38.808 38.000 0.039 0.000 1.345 141 I HN 0.538 nan 8.210 nan 0.000 0.461 142 A N 6.220 128.970 122.820 -0.116 0.000 2.415 142 A HA 0.702 5.021 4.320 -0.000 0.000 0.309 142 A C 0.294 177.715 177.584 -0.272 0.000 1.356 142 A CA -0.341 51.617 52.037 -0.131 0.000 0.998 142 A CB -0.048 18.881 19.000 -0.119 0.000 1.145 142 A HN 0.804 nan 8.150 nan 0.000 0.545 143 A N 3.385 125.949 122.820 -0.427 0.000 2.318 143 A HA 0.634 4.954 4.320 -0.000 0.000 0.317 143 A C 0.485 177.717 177.584 -0.588 0.000 1.159 143 A CA -0.571 50.850 52.037 -1.026 0.000 0.799 143 A CB 0.148 18.430 19.000 -1.197 0.000 1.194 143 A HN 1.464 nan 8.150 nan 0.000 0.479 144 N N -0.263 118.028 118.700 -0.683 0.000 2.738 144 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 144 N C -1.018 174.282 175.510 -0.351 0.000 1.047 144 N CA 1.253 54.163 53.050 -0.234 0.000 0.707 144 N CB -1.708 36.658 38.487 -0.203 0.000 0.937 144 N HN 0.810 nan 8.380 nan 0.000 0.545 145 Y N -0.445 119.698 120.300 -0.262 0.000 2.409 145 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 145 Y C 0.589 176.538 175.900 0.082 0.000 1.033 145 Y CA 0.054 58.064 58.100 -0.151 0.000 1.094 145 Y CB 1.677 40.133 38.460 -0.008 0.000 1.210 145 Y HN 0.178 nan 8.280 nan 0.000 0.456 146 G N 1.867 110.199 108.800 -0.779 0.000 2.682 146 G HA2 0.418 4.378 3.960 -0.000 0.000 0.300 146 G HA3 0.418 4.378 3.960 -0.000 0.000 0.300 146 G C 0.295 174.881 174.900 -0.524 0.000 1.391 146 G CA -0.367 44.538 45.100 -0.324 0.000 0.990 146 G HN 1.015 nan 8.290 nan 0.000 0.501 147 G N 0.572 109.306 108.800 -0.109 0.000 2.418 147 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.217 147 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.217 147 G C 1.636 176.532 174.900 -0.007 0.000 1.158 147 G CA 0.642 45.753 45.100 0.018 0.000 0.771 147 G HN 0.591 nan 8.290 nan 0.000 0.545 148 R N -1.086 119.422 120.500 0.013 0.000 2.075 148 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 148 R C 2.262 178.534 176.300 -0.047 0.000 1.126 148 R CA 1.237 57.340 56.100 0.005 0.000 0.963 148 R CB -0.436 29.884 30.300 0.032 0.000 0.858 148 R HN 0.563 nan 8.270 nan 0.000 0.435 149 W N 2.682 123.880 121.300 -0.170 0.000 2.338 149 W HA -0.235 4.425 4.660 0.000 0.000 0.304 149 W C 1.716 178.123 176.519 -0.186 0.000 1.212 149 W CA 1.769 59.005 57.345 -0.180 0.000 1.264 149 W CB -0.365 28.955 29.460 -0.232 0.000 1.142 149 W HN 0.033 nan 8.180 nan 0.000 0.512 150 D N 0.454 120.569 120.400 -0.475 0.000 2.097 150 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 150 D C 2.082 178.070 176.300 -0.521 0.000 0.989 150 D CA 2.351 55.974 54.000 -0.627 0.000 0.827 150 D CB -0.566 40.184 40.800 -0.082 0.000 0.966 150 D HN 0.332 nan 8.370 nan 0.000 0.456 151 I N -0.160 120.219 120.570 -0.318 0.000 2.179 151 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 151 I C 2.595 178.507 176.117 -0.341 0.000 1.088 151 I CA 0.539 61.663 61.300 -0.294 0.000 1.357 151 I CB -0.126 37.797 38.000 -0.127 0.000 1.051 151 I HN -0.062 nan 8.210 nan 0.000 0.409 152 V N 1.305 121.013 119.914 -0.343 0.000 2.407 152 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 152 V C 2.531 178.384 176.094 -0.400 0.000 1.055 152 V CA 2.253 64.364 62.300 -0.315 0.000 1.049 152 V CB -0.878 30.797 31.823 -0.246 0.000 0.662 152 V HN 0.602 nan 8.190 nan 0.000 0.455 153 Q N 1.252 120.662 119.800 -0.650 0.000 2.119 153 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 153 Q C 2.119 177.905 176.000 -0.356 0.000 0.972 153 Q CA 2.225 57.694 55.803 -0.556 0.000 0.847 153 Q CB -1.254 26.973 28.738 -0.851 0.000 0.903 153 Q HN 0.422 nan 8.270 nan 0.000 0.433 154 G N 0.758 109.338 108.800 -0.366 0.000 2.402 154 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 154 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 154 G C 1.475 176.203 174.900 -0.285 0.000 1.162 154 G CA 0.944 45.883 45.100 -0.268 0.000 0.777 154 G HN 0.264 nan 8.290 nan 0.000 0.539 155 V N 0.724 120.467 119.914 -0.284 0.000 2.343 155 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 155 V C 2.928 178.904 176.094 -0.197 0.000 1.051 155 V CA 2.052 64.210 62.300 -0.237 0.000 1.036 155 V CB -0.493 31.213 31.823 -0.194 0.000 0.654 155 V HN 0.313 nan 8.190 nan 0.000 0.451 156 R N -0.401 119.991 120.500 -0.180 0.000 2.105 156 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 156 R C 2.437 178.664 176.300 -0.121 0.000 1.135 156 R CA 1.633 57.654 56.100 -0.132 0.000 0.967 156 R CB -0.340 29.890 30.300 -0.116 0.000 0.861 156 R HN 0.622 nan 8.270 nan 0.000 0.442 157 Q N 0.414 120.134 119.800 -0.134 0.000 2.084 157 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 157 Q C 2.247 178.156 176.000 -0.152 0.000 0.978 157 Q CA 1.258 57.004 55.803 -0.094 0.000 0.844 157 Q CB -0.103 28.626 28.738 -0.014 0.000 0.898 157 Q HN 0.382 nan 8.270 nan 0.000 0.426 158 L N -0.010 121.053 121.223 -0.267 0.000 2.093 158 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 158 L C 2.494 179.268 176.870 -0.160 0.000 1.085 158 L CA 0.857 55.528 54.840 -0.280 0.000 0.755 158 L CB -0.608 41.246 42.059 -0.342 0.000 0.904 158 L HN 0.210 nan 8.230 nan 0.000 0.435 159 A N -0.400 122.340 122.820 -0.135 0.000 1.930 159 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 159 A C 2.194 179.736 177.584 -0.070 0.000 1.175 159 A CA 1.250 53.231 52.037 -0.093 0.000 0.627 159 A CB -0.261 18.689 19.000 -0.084 0.000 0.815 159 A HN 0.319 nan 8.150 nan 0.000 0.443 160 E N 0.384 120.544 120.200 -0.067 0.000 2.077 160 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 160 E C 1.912 178.487 176.600 -0.040 0.000 0.989 160 E CA 1.262 57.635 56.400 -0.045 0.000 0.800 160 E CB -0.303 29.376 29.700 -0.035 0.000 0.746 160 E HN 0.665 nan 8.360 nan 0.000 0.452 161 K N 0.402 120.772 120.400 -0.051 0.000 2.097 161 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 161 K C 2.219 178.794 176.600 -0.041 0.000 1.049 161 K CA 0.887 57.150 56.287 -0.040 0.000 0.933 161 K CB -0.036 32.436 32.500 -0.047 0.000 0.717 161 K HN -0.060 nan 8.250 nan 0.000 0.442 162 V N 1.407 121.289 119.914 -0.052 0.000 2.358 162 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 162 V C 2.437 178.511 176.094 -0.033 0.000 1.047 162 V CA 1.743 64.017 62.300 -0.044 0.000 1.035 162 V CB -0.378 31.415 31.823 -0.050 0.000 0.658 162 V HN 0.387 nan 8.190 nan 0.000 0.452 163 Q N -0.648 119.132 119.800 -0.033 0.000 2.167 163 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 163 Q C 2.111 178.099 176.000 -0.019 0.000 0.970 163 Q CA 1.174 56.962 55.803 -0.025 0.000 0.855 163 Q CB 0.012 28.735 28.738 -0.025 0.000 0.911 163 Q HN 0.517 nan 8.270 nan 0.000 0.438 164 Q N -0.892 118.896 119.800 -0.020 0.000 2.482 164 Q HA 0.060 4.400 4.340 -0.000 0.000 0.209 164 Q C 0.961 176.953 176.000 -0.013 0.000 0.961 164 Q CA 0.915 56.710 55.803 -0.014 0.000 0.945 164 Q CB 0.691 29.422 28.738 -0.012 0.000 1.012 164 Q HN 0.627 nan 8.270 nan 0.000 0.515 165 G N 1.259 110.049 108.800 -0.016 0.000 2.159 165 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 165 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 165 G C 0.781 175.673 174.900 -0.013 0.000 0.977 165 G CA 0.490 45.582 45.100 -0.014 0.000 0.652 165 G HN 0.338 nan 8.290 nan 0.000 0.531 166 N N -0.709 117.982 118.700 -0.014 0.000 2.373 166 N HA 0.220 4.960 4.740 -0.000 0.000 0.181 166 N C 0.319 175.820 175.510 -0.016 0.000 1.082 166 N CA 0.643 53.686 53.050 -0.012 0.000 0.885 166 N CB 0.547 39.029 38.487 -0.008 0.000 0.977 166 N HN 0.571 nan 8.380 nan 0.000 0.462 167 L N 1.257 122.466 121.223 -0.024 0.000 2.410 167 L HA 0.357 4.697 4.340 -0.000 0.000 0.270 167 L C -1.308 175.544 176.870 -0.031 0.000 0.983 167 L CA -0.589 54.232 54.840 -0.031 0.000 0.822 167 L CB 1.883 43.913 42.059 -0.049 0.000 1.285 167 L HN -0.171 nan 8.230 nan 0.000 0.409 168 Q N 5.154 124.937 119.800 -0.027 0.000 2.230 168 Q HA 0.417 4.757 4.340 -0.000 0.000 0.253 168 Q C -2.042 173.939 176.000 -0.030 0.000 0.919 168 Q CA -2.157 53.631 55.803 -0.025 0.000 0.908 168 Q CB 1.304 30.031 28.738 -0.017 0.000 1.245 168 Q HN 0.431 nan 8.270 nan 0.000 0.437 169 P HA -0.195 nan 4.420 nan 0.000 0.216 169 P C 0.733 178.017 177.300 -0.026 0.000 1.153 169 P CA 1.525 64.605 63.100 -0.033 0.000 0.858 169 P CB 0.258 31.941 31.700 -0.029 0.000 0.789 170 D N -0.770 119.618 120.400 -0.019 0.000 2.363 170 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 170 D C 1.296 177.589 176.300 -0.010 0.000 1.020 170 D CA 0.652 54.645 54.000 -0.012 0.000 0.892 170 D CB -0.463 40.332 40.800 -0.008 0.000 0.900 170 D HN 0.285 nan 8.370 nan 0.000 0.531 171 Q N -0.002 119.789 119.800 -0.015 0.000 2.424 171 Q HA 0.205 4.545 4.340 -0.000 0.000 0.204 171 Q C 0.660 176.651 176.000 -0.015 0.000 0.933 171 Q CA 0.046 55.842 55.803 -0.012 0.000 0.929 171 Q CB 0.721 29.450 28.738 -0.014 0.000 1.037 171 Q HN 0.378 nan 8.270 nan 0.000 0.511 172 I N 3.379 123.934 120.570 -0.025 0.000 2.505 172 I HA -0.031 4.139 4.170 -0.000 0.000 0.287 172 I C -0.193 175.921 176.117 -0.006 0.000 1.104 172 I CA -0.170 61.109 61.300 -0.034 0.000 1.387 172 I CB 0.076 38.041 38.000 -0.058 0.000 1.404 172 I HN 0.139 nan 8.210 nan 0.000 0.528 173 D N 3.832 124.239 120.400 0.011 0.000 2.614 173 D HA 0.217 4.857 4.640 -0.000 0.000 0.264 173 D C 0.499 176.855 176.300 0.093 0.000 1.092 173 D CA -0.741 53.287 54.000 0.047 0.000 1.071 173 D CB 0.636 41.463 40.800 0.045 0.000 1.443 173 D HN 0.360 nan 8.370 nan 0.000 0.528 174 E N -0.559 119.729 120.200 0.147 0.000 2.049 174 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 174 E C 1.337 178.104 176.600 0.278 0.000 1.007 174 E CA 1.687 58.254 56.400 0.279 0.000 0.809 174 E CB 0.032 29.863 29.700 0.219 0.000 0.749 174 E HN 0.557 nan 8.360 nan 0.000 0.450 175 E N 0.828 121.131 120.200 0.172 0.000 2.118 175 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 175 E C 1.930 178.591 176.600 0.101 0.000 0.992 175 E CA 1.241 57.727 56.400 0.142 0.000 0.804 175 E CB -0.150 29.604 29.700 0.091 0.000 0.741 175 E HN 0.234 nan 8.360 nan 0.000 0.458 176 M N -0.618 119.023 119.600 0.070 0.000 2.132 176 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 176 M C 1.923 178.244 176.300 0.035 0.000 1.065 176 M CA 1.265 56.595 55.300 0.049 0.000 1.122 176 M CB -0.083 32.520 32.600 0.006 0.000 1.365 176 M HN 0.339 nan 8.290 nan 0.000 0.411 177 L N 1.058 122.243 121.223 -0.064 0.000 2.093 177 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 177 L C 1.856 178.522 176.870 -0.340 0.000 1.085 177 L CA 2.010 56.690 54.840 -0.268 0.000 0.755 177 L CB -1.201 40.613 42.059 -0.409 0.000 0.904 177 L HN 0.426 nan 8.230 nan 0.000 0.435 178 N N -0.307 118.323 118.700 -0.117 0.000 2.149 178 N HA -0.250 4.490 4.740 -0.000 0.000 0.188 178 N C 1.718 177.186 175.510 -0.071 0.000 1.019 178 N CA 1.580 54.635 53.050 0.009 0.000 0.857 178 N CB -0.138 38.562 38.487 0.355 0.000 0.997 178 N HN 0.568 nan 8.380 nan 0.000 0.426 179 Q N -1.669 118.067 119.800 -0.107 0.000 2.515 179 Q HA -0.050 4.290 4.340 -0.000 0.000 0.212 179 Q C 0.334 175.839 176.000 -0.825 0.000 0.970 179 Q CA 0.691 56.243 55.803 -0.418 0.000 0.941 179 Q CB 0.107 28.667 28.738 -0.297 0.000 0.998 179 Q HN 0.634 nan 8.270 nan 0.000 0.518 180 H N -1.867 116.940 119.070 -0.438 0.000 2.923 180 H HA 0.132 4.688 4.556 -0.000 0.000 0.268 180 H C 0.079 175.263 175.328 -0.241 0.000 1.148 180 H CA -0.343 55.501 56.048 -0.340 0.000 1.146 180 H CB 0.710 30.301 29.762 -0.285 0.000 1.607 180 H HN 0.035 nan 8.280 nan 0.000 0.566 181 V N -2.077 117.754 119.914 -0.138 0.000 2.973 181 V HA 0.294 4.414 4.120 -0.000 0.000 0.314 181 V C 0.765 176.907 176.094 0.081 0.000 1.066 181 V CA -1.347 60.876 62.300 -0.129 0.000 1.021 181 V CB 1.179 32.821 31.823 -0.301 0.000 1.076 181 V HN 0.148 nan 8.190 nan 0.000 0.462 182 C N 4.159 123.507 119.300 0.081 0.000 2.597 182 C HA 0.217 4.677 4.460 -0.000 0.000 0.412 182 C C 1.586 176.626 174.990 0.082 0.000 1.348 182 C CA 0.599 59.691 59.018 0.124 0.000 1.769 182 C CB -1.035 26.830 27.740 0.209 0.000 2.641 182 C HN 1.089 nan 8.230 nan 0.000 0.612 183 M N 0.665 120.264 119.600 -0.002 0.000 2.856 183 M HA -0.252 4.228 4.480 -0.000 0.000 0.189 183 M C 0.941 177.210 176.300 -0.052 0.000 0.612 183 M CA 1.389 56.662 55.300 -0.045 0.000 0.673 183 M CB -2.097 30.538 32.600 0.059 0.000 2.440 183 M HN 1.077 nan 8.290 nan 0.000 0.437 184 H N 0.728 119.815 119.070 0.028 0.000 2.422 184 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 184 H C 1.801 177.147 175.328 0.029 0.000 1.098 184 H CA 1.771 57.838 56.048 0.032 0.000 1.315 184 H CB -0.364 29.392 29.762 -0.011 0.000 1.382 184 H HN 0.734 nan 8.280 nan 0.000 0.523 185 E N 2.049 122.029 120.200 -0.368 0.000 2.482 185 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 185 E C 0.298 176.858 176.600 -0.067 0.000 1.047 185 E CA 0.103 56.414 56.400 -0.147 0.000 0.869 185 E CB -0.002 29.561 29.700 -0.228 0.000 0.836 185 E HN 0.550 nan 8.360 nan 0.000 0.520 186 L N 0.892 122.081 121.223 -0.058 0.000 2.400 186 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 186 L C 0.673 177.570 176.870 0.045 0.000 1.061 186 L CA -0.868 53.950 54.840 -0.036 0.000 0.799 186 L CB 0.784 42.783 42.059 -0.101 0.000 1.240 186 L HN -0.065 nan 8.230 nan 0.000 0.461 187 A N 0.988 123.835 122.820 0.046 0.000 2.520 187 A HA 0.317 4.637 4.320 -0.000 0.000 0.235 187 A C -2.276 175.435 177.584 0.211 0.000 1.065 187 A CA -0.713 51.386 52.037 0.104 0.000 0.764 187 A CB -0.792 18.260 19.000 0.086 0.000 1.002 187 A HN 0.418 nan 8.150 nan 0.000 0.502 188 P HA 0.173 nan 4.420 nan 0.000 0.269 188 P C -0.511 176.823 177.300 0.056 0.000 1.209 188 P CA -0.216 62.957 63.100 0.121 0.000 0.776 188 P CB 0.422 32.184 31.700 0.102 0.000 0.876 189 V N 3.631 123.461 119.914 -0.140 0.000 2.529 189 V HA -0.039 4.081 4.120 -0.000 0.000 0.292 189 V C 1.181 177.191 176.094 -0.140 0.000 1.028 189 V CA 1.022 63.095 62.300 -0.379 0.000 1.074 189 V CB 0.145 31.674 31.823 -0.489 0.000 0.958 189 V HN 0.610 nan 8.190 nan 0.000 0.481 190 D N 2.936 123.253 120.400 -0.139 0.000 2.324 190 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 190 D C 0.115 176.348 176.300 -0.111 0.000 0.984 190 D CA 0.625 54.559 54.000 -0.111 0.000 0.885 190 D CB 0.994 41.539 40.800 -0.426 0.000 0.996 190 D HN 0.360 nan 8.370 nan 0.000 0.505 191 L N 0.739 121.857 121.223 -0.175 0.000 2.493 191 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 191 L C -1.682 175.128 176.870 -0.099 0.000 0.954 191 L CA -0.652 54.127 54.840 -0.102 0.000 0.844 191 L CB 2.355 44.308 42.059 -0.176 0.000 1.302 191 L HN -0.359 nan 8.230 nan 0.000 0.405 192 V N 6.221 126.089 119.914 -0.077 0.000 2.417 192 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 192 V C -0.059 175.974 176.094 -0.102 0.000 1.024 192 V CA -0.333 61.917 62.300 -0.084 0.000 0.861 192 V CB 1.641 33.415 31.823 -0.082 0.000 0.985 192 V HN 0.630 nan 8.190 nan 0.000 0.436 193 I N 5.180 125.691 120.570 -0.098 0.000 2.404 193 I HA 0.587 4.757 4.170 -0.000 0.000 0.293 193 I C 0.028 176.073 176.117 -0.119 0.000 0.992 193 I CA -0.492 60.762 61.300 -0.077 0.000 1.149 193 I CB 1.623 39.535 38.000 -0.147 0.000 1.315 193 I HN 0.526 nan 8.210 nan 0.000 0.446 194 R N 4.755 125.209 120.500 -0.078 0.000 2.451 194 R HA 0.483 4.823 4.340 -0.000 0.000 0.307 194 R C -0.442 175.892 176.300 0.058 0.000 0.965 194 R CA -0.399 55.702 56.100 0.003 0.000 0.865 194 R CB 1.435 31.854 30.300 0.200 0.000 1.174 194 R HN 0.806 nan 8.270 nan 0.000 0.455 195 T N 0.226 114.783 114.554 0.006 0.000 2.862 195 T HA 0.527 4.877 4.350 -0.000 0.000 0.276 195 T C 1.063 175.809 174.700 0.077 0.000 0.974 195 T CA 0.215 62.372 62.100 0.095 0.000 0.966 195 T CB 1.554 70.523 68.868 0.169 0.000 1.072 195 T HN 0.809 nan 8.240 nan 0.000 0.538 196 G N -0.879 107.982 108.800 0.102 0.000 2.176 196 G HA2 0.166 4.126 3.960 -0.000 0.000 0.253 196 G HA3 0.166 4.126 3.960 -0.000 0.000 0.253 196 G C 1.170 176.086 174.900 0.027 0.000 0.979 196 G CA 0.533 45.678 45.100 0.074 0.000 0.641 196 G HN 2.339 nan 8.290 nan 0.000 0.530 197 G N -1.297 107.496 108.800 -0.011 0.000 2.225 197 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 197 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 197 G C 0.140 174.872 174.900 -0.279 0.000 0.988 197 G CA 1.005 46.053 45.100 -0.087 0.000 0.625 197 G HN 0.978 nan 8.290 nan 0.000 0.527 198 E N 0.363 120.410 120.200 -0.256 0.000 2.313 198 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 198 E C -0.369 175.825 176.600 -0.677 0.000 1.038 198 E CA -0.431 55.785 56.400 -0.307 0.000 0.863 198 E CB 0.582 30.218 29.700 -0.108 0.000 1.060 198 E HN 0.538 nan 8.360 nan 0.000 0.402 199 H N 1.450 120.262 119.070 -0.429 0.000 2.375 199 H HA 0.287 4.843 4.556 -0.000 0.000 0.230 199 H C -0.130 174.822 175.328 -0.627 0.000 1.511 199 H CA -0.427 54.999 56.048 -1.036 0.000 1.215 199 H CB -0.019 29.231 29.762 -0.853 0.000 1.580 199 H HN 0.261 nan 8.280 nan 0.000 0.537 200 R N -0.620 119.755 120.500 -0.209 0.000 2.752 200 R HA 0.371 4.711 4.340 -0.000 0.000 0.271 200 R C -0.677 175.754 176.300 0.219 0.000 1.026 200 R CA -0.903 55.225 56.100 0.046 0.000 0.901 200 R CB 0.817 31.137 30.300 0.034 0.000 1.243 200 R HN -0.021 nan 8.270 nan 0.000 0.463 201 I N 0.476 121.172 120.570 0.210 0.000 3.030 201 I HA 0.016 4.186 4.170 -0.000 0.000 0.270 201 I C 0.221 176.477 176.117 0.232 0.000 1.211 201 I CA 0.490 61.928 61.300 0.231 0.000 1.479 201 I CB -0.949 37.154 38.000 0.172 0.000 1.105 201 I HN 0.800 nan 8.210 nan 0.000 0.447 202 S N 2.531 118.341 115.700 0.184 0.000 3.549 202 S HA -0.269 4.201 4.470 -0.000 0.000 0.366 202 S C 0.756 175.499 174.600 0.238 0.000 1.012 202 S CA 0.951 59.267 58.200 0.193 0.000 1.141 202 S CB -1.787 61.537 63.200 0.206 0.000 0.910 202 S HN 0.681 nan 8.310 nan 0.000 0.471 203 N N -1.184 117.628 118.700 0.186 0.000 2.725 203 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 203 N C -0.087 175.549 175.510 0.211 0.000 1.103 203 N CA 1.289 54.443 53.050 0.173 0.000 0.707 203 N CB -1.330 37.249 38.487 0.154 0.000 1.043 203 N HN 0.559 nan 8.380 nan 0.000 0.553 204 F N 0.667 120.585 119.950 -0.053 0.000 2.173 204 F HA 0.456 4.983 4.527 0.000 0.000 0.219 204 F C 0.872 176.672 175.800 0.001 0.000 0.794 204 F CA -0.580 57.215 58.000 -0.341 0.000 1.131 204 F CB -0.472 38.253 39.000 -0.458 0.000 2.087 204 F HN 0.011 nan 8.300 nan 0.000 0.628 205 L N 2.198 123.039 121.223 -0.635 0.000 2.525 205 L HA -0.032 4.308 4.340 -0.000 0.000 0.278 205 L C 0.668 177.460 176.870 -0.131 0.000 1.218 205 L CA 0.208 54.824 54.840 -0.374 0.000 0.878 205 L CB -0.035 41.600 42.059 -0.707 0.000 1.127 205 L HN 0.584 nan 8.230 nan 0.000 0.492 206 L N 2.180 123.412 121.223 0.014 0.000 2.738 206 L HA 0.023 4.363 4.340 -0.000 0.000 0.175 206 L C 1.819 178.721 176.870 0.052 0.000 1.125 206 L CA 0.180 55.041 54.840 0.035 0.000 0.857 206 L CB -0.356 41.749 42.059 0.077 0.000 1.300 206 L HN 0.790 nan 8.230 nan 0.000 0.499 207 W N 2.035 123.302 121.300 -0.054 0.000 2.338 207 W HA -0.231 4.429 4.660 -0.000 0.000 0.304 207 W C 1.872 178.357 176.519 -0.057 0.000 1.212 207 W CA 1.810 59.125 57.345 -0.050 0.000 1.264 207 W CB -0.038 29.404 29.460 -0.031 0.000 1.142 207 W HN 0.269 nan 8.180 nan 0.000 0.512 208 Q N 0.478 120.396 119.800 0.196 0.000 2.364 208 Q HA -0.113 4.227 4.340 -0.000 0.000 0.207 208 Q C 1.886 177.842 176.000 -0.072 0.000 0.970 208 Q CA 1.835 57.684 55.803 0.076 0.000 0.888 208 Q CB -0.567 28.175 28.738 0.008 0.000 0.951 208 Q HN 0.626 nan 8.270 nan 0.000 0.469 209 I N -4.391 116.107 120.570 -0.121 0.000 3.904 209 I HA 0.407 4.577 4.170 -0.000 0.000 0.333 209 I C 1.520 177.536 176.117 -0.168 0.000 1.361 209 I CA -0.021 61.199 61.300 -0.133 0.000 1.116 209 I CB 0.011 37.934 38.000 -0.128 0.000 1.028 209 I HN -0.057 nan 8.210 nan 0.000 0.398 210 A N 1.723 124.377 122.820 -0.277 0.000 1.940 210 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 210 A C 1.562 178.761 177.584 -0.643 0.000 1.190 210 A CA 2.042 53.764 52.037 -0.525 0.000 0.647 210 A CB -0.985 17.580 19.000 -0.725 0.000 0.821 210 A HN 0.705 nan 8.150 nan 0.000 0.457 211 Y N -1.461 118.798 120.300 -0.068 0.000 2.612 211 Y HA 0.580 5.130 4.550 0.000 0.000 0.250 211 Y C 1.057 176.965 175.900 0.014 0.000 1.175 211 Y CA -0.559 57.528 58.100 -0.023 0.000 1.205 211 Y CB -0.231 38.220 38.460 -0.015 0.000 1.201 211 Y HN 0.344 nan 8.280 nan 0.000 0.532 212 A N 0.765 123.633 122.820 0.080 0.000 2.425 212 A HA 0.276 4.596 4.320 -0.000 0.000 0.249 212 A C 0.142 177.783 177.584 0.096 0.000 1.084 212 A CA -0.391 51.691 52.037 0.076 0.000 0.781 212 A CB 0.194 19.181 19.000 -0.022 0.000 1.019 212 A HN 0.353 nan 8.150 nan 0.000 0.490 213 E N 1.340 121.640 120.200 0.167 0.000 2.360 213 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 213 E C -1.101 175.544 176.600 0.076 0.000 1.022 213 E CA 0.213 56.715 56.400 0.170 0.000 0.887 213 E CB 0.249 30.139 29.700 0.317 0.000 0.990 213 E HN 0.464 nan 8.360 nan 0.000 0.426 214 L N 5.396 126.635 121.223 0.027 0.000 2.305 214 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 214 L C -0.998 175.738 176.870 -0.224 0.000 1.013 214 L CA -1.032 53.713 54.840 -0.159 0.000 0.819 214 L CB 0.871 42.849 42.059 -0.135 0.000 1.227 214 L HN 0.624 nan 8.230 nan 0.000 0.417 215 Y N 3.979 123.991 120.300 -0.480 0.000 2.326 215 Y HA 0.550 5.100 4.550 -0.000 0.000 0.331 215 Y C -1.195 174.428 175.900 -0.461 0.000 0.962 215 Y CA -0.664 57.251 58.100 -0.308 0.000 1.167 215 Y CB 0.988 39.390 38.460 -0.096 0.000 1.148 215 Y HN 0.302 nan 8.280 nan 0.000 0.463 216 F N 3.541 123.329 119.950 -0.270 0.000 2.458 216 F HA 0.581 5.108 4.527 -0.000 0.000 0.336 216 F C 0.264 175.869 175.800 -0.325 0.000 1.114 216 F CA -0.679 57.197 58.000 -0.207 0.000 0.987 216 F CB 2.173 41.100 39.000 -0.120 0.000 1.130 216 F HN 0.341 nan 8.300 nan 0.000 0.458 217 T N 1.110 115.677 114.554 0.021 0.000 2.900 217 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 217 T C 0.233 174.989 174.700 0.094 0.000 1.044 217 T CA -0.649 61.477 62.100 0.044 0.000 0.995 217 T CB 1.170 70.147 68.868 0.182 0.000 1.072 217 T HN 0.510 nan 8.240 nan 0.000 0.473 218 D N 1.713 122.167 120.400 0.089 0.000 2.347 218 D HA 0.068 4.708 4.640 -0.000 0.000 0.215 218 D C 0.960 177.332 176.300 0.120 0.000 0.976 218 D CA 0.494 54.547 54.000 0.088 0.000 0.884 218 D CB -0.049 40.800 40.800 0.081 0.000 0.915 218 D HN 0.358 nan 8.370 nan 0.000 0.526 219 V N 2.046 122.054 119.914 0.157 0.000 2.694 219 V HA -0.097 4.023 4.120 -0.000 0.000 0.306 219 V C 0.950 177.167 176.094 0.204 0.000 1.054 219 V CA 0.016 62.426 62.300 0.183 0.000 1.161 219 V CB 0.367 32.323 31.823 0.222 0.000 0.916 219 V HN 0.039 nan 8.190 nan 0.000 0.490 220 L N 4.637 125.980 121.223 0.200 0.000 2.417 220 L HA 0.122 4.462 4.340 -0.000 0.000 0.268 220 L C 1.422 178.398 176.870 0.176 0.000 1.158 220 L CA -0.154 54.812 54.840 0.210 0.000 0.819 220 L CB 0.482 42.711 42.059 0.282 0.000 1.112 220 L HN 0.858 nan 8.230 nan 0.000 0.458 221 W N 3.711 124.995 121.300 -0.026 0.000 2.305 221 W HA -0.142 4.518 4.660 -0.000 0.000 0.308 221 W C -0.919 175.502 176.519 -0.162 0.000 1.226 221 W CA 1.417 58.702 57.345 -0.100 0.000 1.253 221 W CB -0.823 28.550 29.460 -0.145 0.000 1.146 221 W HN 0.484 nan 8.180 nan 0.000 0.507 222 P HA -0.110 nan 4.420 nan 0.000 0.222 222 P C 0.721 177.622 177.300 -0.665 0.000 1.147 222 P CA 1.780 64.321 63.100 -0.932 0.000 0.790 222 P CB -0.254 30.341 31.700 -1.841 0.000 0.780 223 D N -2.191 118.004 120.400 -0.342 0.000 2.349 223 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 223 D C 0.170 176.408 176.300 -0.104 0.000 1.063 223 D CA -0.093 53.848 54.000 -0.099 0.000 0.847 223 D CB -0.315 40.550 40.800 0.109 0.000 0.933 223 D HN 0.164 nan 8.370 nan 0.000 0.513 224 F N 3.185 122.912 119.950 -0.372 0.000 2.494 224 F HA 0.076 4.603 4.527 -0.000 0.000 0.369 224 F C 0.568 176.154 175.800 -0.357 0.000 1.098 224 F CA -0.717 57.081 58.000 -0.337 0.000 1.154 224 F CB 0.277 39.011 39.000 -0.443 0.000 1.103 224 F HN -0.150 nan 8.300 nan 0.000 0.549 225 D N 2.942 123.060 120.400 -0.469 0.000 2.588 225 D HA 0.170 4.810 4.640 -0.000 0.000 0.268 225 D C 0.700 176.748 176.300 -0.419 0.000 1.176 225 D CA -0.435 53.364 54.000 -0.337 0.000 1.080 225 D CB 0.272 40.947 40.800 -0.208 0.000 1.186 225 D HN 0.522 nan 8.370 nan 0.000 0.619 226 E N -0.915 119.131 120.200 -0.256 0.000 2.153 226 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 226 E C 1.798 178.173 176.600 -0.375 0.000 0.988 226 E CA 0.997 57.203 56.400 -0.324 0.000 0.811 226 E CB -0.054 29.626 29.700 -0.033 0.000 0.746 226 E HN 0.466 nan 8.360 nan 0.000 0.466 227 Q N 0.428 120.078 119.800 -0.250 0.000 2.172 227 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 227 Q C 1.623 177.459 176.000 -0.274 0.000 0.964 227 Q CA 0.791 56.482 55.803 -0.186 0.000 0.855 227 Q CB 0.137 28.809 28.738 -0.111 0.000 0.918 227 Q HN 0.272 nan 8.270 nan 0.000 0.444 228 D N 0.125 120.240 120.400 -0.475 0.000 2.117 228 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 228 D C 1.563 177.483 176.300 -0.634 0.000 0.982 228 D CA 0.847 54.458 54.000 -0.648 0.000 0.828 228 D CB -0.075 39.949 40.800 -1.293 0.000 0.967 228 D HN 0.117 nan 8.370 nan 0.000 0.464 229 F N 2.030 121.437 119.950 -0.904 0.000 2.146 229 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 229 F C 2.367 177.896 175.800 -0.451 0.000 1.096 229 F CA 1.059 58.702 58.000 -0.595 0.000 1.275 229 F CB -0.300 38.094 39.000 -1.010 0.000 1.008 229 F HN -0.067 nan 8.300 nan 0.000 0.480 230 E N -0.436 119.644 120.200 -0.200 0.000 2.077 230 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 230 E C 2.474 179.075 176.600 0.001 0.000 0.989 230 E CA 1.233 57.640 56.400 0.012 0.000 0.800 230 E CB -0.691 29.034 29.700 0.043 0.000 0.746 230 E HN 0.443 nan 8.360 nan 0.000 0.452 231 G N 0.583 109.345 108.800 -0.063 0.000 2.422 231 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 231 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 231 G C 1.632 176.421 174.900 -0.186 0.000 1.146 231 G CA 0.924 45.997 45.100 -0.043 0.000 0.769 231 G HN 0.418 nan 8.290 nan 0.000 0.547 232 A N 0.536 123.114 122.820 -0.404 0.000 1.898 232 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 232 A C 2.407 179.841 177.584 -0.251 0.000 1.181 232 A CA 1.097 52.637 52.037 -0.828 0.000 0.620 232 A CB -0.346 18.268 19.000 -0.644 0.000 0.819 232 A HN 0.349 nan 8.150 nan 0.000 0.442 233 L N -0.284 120.928 121.223 -0.018 0.000 2.141 233 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 233 L C 2.088 179.046 176.870 0.148 0.000 1.094 233 L CA 1.021 55.914 54.840 0.088 0.000 0.763 233 L CB -0.628 41.454 42.059 0.039 0.000 0.908 233 L HN 0.349 nan 8.230 nan 0.000 0.437 234 N N 0.433 119.183 118.700 0.083 0.000 2.244 234 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 234 N C 1.877 177.445 175.510 0.097 0.000 1.016 234 N CA 1.377 54.484 53.050 0.095 0.000 0.866 234 N CB -0.233 38.299 38.487 0.074 0.000 0.980 234 N HN 0.285 nan 8.380 nan 0.000 0.430 235 A N 0.364 123.237 122.820 0.089 0.000 1.930 235 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 235 A C 2.071 179.743 177.584 0.148 0.000 1.175 235 A CA 0.814 52.938 52.037 0.145 0.000 0.627 235 A CB -0.841 18.308 19.000 0.247 0.000 0.815 235 A HN 0.298 nan 8.150 nan 0.000 0.443 236 F N 1.166 121.132 119.950 0.027 0.000 2.113 236 F HA -0.016 4.511 4.527 0.000 0.000 0.297 236 F C 2.442 178.276 175.800 0.057 0.000 1.103 236 F CA 1.214 59.240 58.000 0.043 0.000 1.248 236 F CB -0.549 38.469 39.000 0.031 0.000 0.999 236 F HN 0.226 nan 8.300 nan 0.000 0.475 237 A N 0.330 123.129 122.820 -0.035 0.000 1.978 237 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 237 A C 1.854 179.351 177.584 -0.145 0.000 1.170 237 A CA 1.835 53.798 52.037 -0.123 0.000 0.636 237 A CB -0.947 18.100 19.000 0.077 0.000 0.810 237 A HN 0.595 nan 8.150 nan 0.000 0.448 238 N N 0.072 118.729 118.700 -0.071 0.000 2.383 238 N HA -0.007 4.733 4.740 -0.000 0.000 0.192 238 N C 0.390 175.864 175.510 -0.059 0.000 1.141 238 N CA 0.049 53.074 53.050 -0.042 0.000 0.851 238 N CB 0.038 38.534 38.487 0.014 0.000 0.976 238 N HN 0.711 nan 8.380 nan 0.000 0.465 239 R N 0.820 121.243 120.500 -0.127 0.000 2.738 239 R HA 0.239 4.579 4.340 -0.000 0.000 0.268 239 R C -0.314 175.936 176.300 -0.084 0.000 1.062 239 R CA 0.175 56.217 56.100 -0.097 0.000 1.158 239 R CB 0.871 31.073 30.300 -0.162 0.000 1.046 239 R HN -0.018 nan 8.270 nan 0.000 0.493 240 E N 0.000 120.175 120.200 -0.041 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 240 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440