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_Y 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 5.075 123.775 118.700 -0.001 0.000 2.518 2 N HA 0.793 5.533 4.740 -0.000 0.000 0.283 2 N C -1.349 174.161 175.510 -0.001 0.000 1.119 2 N CA -0.661 52.389 53.050 -0.001 0.000 0.983 2 N CB 1.558 40.045 38.487 -0.001 0.000 1.139 2 N HN 0.634 nan 8.380 nan 0.000 0.465 3 I N 1.137 121.706 120.570 -0.001 0.000 2.730 3 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 3 I C -0.690 175.427 176.117 -0.000 0.000 1.089 3 I CA -1.021 60.278 61.300 -0.001 0.000 1.041 3 I CB 2.157 40.157 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.302 125.872 120.570 -0.000 0.000 2.411 4 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 4 I C -0.638 175.479 176.117 0.000 0.000 1.012 4 I CA -0.684 60.616 61.300 -0.000 0.000 1.119 4 I CB 1.153 39.153 38.000 -0.000 0.000 1.261 4 I HN 0.365 nan 8.210 nan 0.000 0.448 5 K N 5.623 126.024 120.400 0.000 0.000 2.358 5 K HA 0.755 5.075 4.320 -0.000 0.000 0.260 5 K C -0.495 176.105 176.600 0.001 0.000 0.956 5 K CA -0.525 55.762 56.287 0.001 0.000 0.834 5 K CB 2.806 35.306 32.500 0.000 0.000 1.102 5 K HN 0.642 nan 8.250 nan 0.000 0.431 6 A N 2.859 125.680 122.820 0.001 0.000 2.256 6 A HA 0.342 4.662 4.320 -0.000 0.000 0.318 6 A C -0.331 177.254 177.584 0.001 0.000 1.103 6 A CA -0.671 51.366 52.037 0.001 0.000 0.860 6 A CB 0.629 19.630 19.000 0.002 0.000 1.182 6 A HN 0.870 nan 8.150 nan 0.000 0.501 7 N N -0.631 118.070 118.700 0.002 0.000 2.404 7 N HA 0.359 5.099 4.740 -0.000 0.000 0.297 7 N C 0.713 176.224 175.510 0.002 0.000 1.163 7 N CA -0.087 52.964 53.050 0.001 0.000 0.864 7 N CB 1.945 40.433 38.487 0.001 0.000 1.247 7 N HN 0.466 nan 8.380 nan 0.000 0.510 8 V N -0.403 119.512 119.914 0.001 0.000 3.129 8 V HA 0.322 4.442 4.120 -0.000 0.000 0.259 8 V C 0.962 177.057 176.094 0.001 0.000 1.116 8 V CA 0.294 62.595 62.300 0.001 0.000 1.127 8 V CB -0.848 30.975 31.823 -0.000 0.000 0.742 8 V HN 0.597 nan 8.190 nan 0.000 0.474 9 A N 0.708 123.529 122.820 0.001 0.000 2.450 9 A HA 0.748 5.068 4.320 -0.000 0.000 0.255 9 A C 0.426 178.011 177.584 0.003 0.000 1.096 9 A CA 0.522 52.560 52.037 0.002 0.000 0.778 9 A CB -0.111 18.890 19.000 0.001 0.000 1.031 9 A HN 1.778 nan 8.150 nan 0.000 0.494 10 A N 4.679 127.502 122.820 0.004 0.000 2.770 10 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 10 A C -2.131 175.457 177.584 0.007 0.000 1.256 10 A CA -0.472 51.568 52.037 0.005 0.000 0.870 10 A CB 0.605 19.609 19.000 0.006 0.000 1.451 10 A HN 0.510 nan 8.150 nan 0.000 0.505 11 P HA -0.030 nan 4.420 nan 0.000 0.218 11 P C 0.264 177.568 177.300 0.008 0.000 1.152 11 P CA 1.090 64.194 63.100 0.006 0.000 0.826 11 P CB 0.247 31.950 31.700 0.004 0.000 0.790 12 D N 0.099 120.503 120.400 0.006 0.000 2.332 12 D HA 0.182 4.822 4.640 -0.000 0.000 0.244 12 D C 0.785 177.090 176.300 0.009 0.000 1.136 12 D CA 0.250 54.253 54.000 0.006 0.000 0.884 12 D CB -0.157 40.645 40.800 0.002 0.000 0.906 12 D HN 0.170 nan 8.370 nan 0.000 0.520 13 A N 0.243 123.071 122.820 0.014 0.000 2.293 13 A HA 0.749 5.069 4.320 -0.000 0.000 0.302 13 A C 0.551 178.157 177.584 0.036 0.000 1.119 13 A CA -0.544 51.507 52.037 0.023 0.000 0.823 13 A CB 0.696 19.710 19.000 0.024 0.000 1.097 13 A HN 0.199 nan 8.150 nan 0.000 0.491 14 R N 0.831 121.366 120.500 0.057 0.000 2.409 14 R HA 0.639 4.979 4.340 -0.000 0.000 0.313 14 R C -1.278 175.141 176.300 0.199 0.000 0.953 14 R CA -0.426 55.738 56.100 0.107 0.000 0.849 14 R CB 0.769 31.106 30.300 0.061 0.000 1.171 14 R HN 0.951 nan 8.270 nan 0.000 0.458 15 V N 1.194 121.207 119.914 0.165 0.000 2.628 15 V HA 0.880 5.000 4.120 -0.000 0.000 0.306 15 V C 0.155 176.220 176.094 -0.050 0.000 1.045 15 V CA -0.944 61.404 62.300 0.078 0.000 0.905 15 V CB 1.937 33.766 31.823 0.011 0.000 0.997 15 V HN 1.117 nan 8.190 nan 0.000 0.436 16 A N 5.360 128.019 122.820 -0.269 0.000 2.318 16 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 16 A C -0.766 176.637 177.584 -0.302 0.000 1.170 16 A CA -0.514 51.222 52.037 -0.501 0.000 0.810 16 A CB 0.649 19.011 19.000 -1.064 0.000 1.198 16 A HN 0.757 nan 8.150 nan 0.000 0.484 17 I N 2.370 122.781 120.570 -0.264 0.000 2.354 17 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 17 I C 0.172 176.123 176.117 -0.276 0.000 0.989 17 I CA -0.345 60.810 61.300 -0.241 0.000 1.188 17 I CB 2.205 40.067 38.000 -0.229 0.000 1.342 17 I HN 0.716 nan 8.210 nan 0.000 0.457 18 T N 4.989 119.393 114.554 -0.250 0.000 2.758 18 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 18 T C -0.386 174.146 174.700 -0.279 0.000 0.981 18 T CA -0.582 61.371 62.100 -0.244 0.000 0.965 18 T CB 1.279 70.046 68.868 -0.168 0.000 0.927 18 T HN 0.295 nan 8.240 nan 0.000 0.448 19 I N 2.296 122.635 120.570 -0.384 0.000 2.530 19 I HA 0.579 4.749 4.170 -0.000 0.000 0.297 19 I C 0.337 176.361 176.117 -0.156 0.000 1.011 19 I CA -1.389 59.673 61.300 -0.397 0.000 1.107 19 I CB 1.995 39.484 38.000 -0.852 0.000 1.285 19 I HN 0.868 nan 8.210 nan 0.000 0.436 20 A N 5.984 128.790 122.820 -0.023 0.000 2.328 20 A HA 0.339 4.659 4.320 -0.000 0.000 0.284 20 A C 1.158 178.928 177.584 0.309 0.000 1.160 20 A CA -0.534 51.590 52.037 0.144 0.000 0.818 20 A CB 0.383 19.452 19.000 0.116 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.389 123.144 120.500 0.424 0.000 2.161 21 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 21 R C 0.122 176.644 176.300 0.371 0.000 1.055 21 R CA 0.157 56.529 56.100 0.454 0.000 0.996 21 R CB -0.179 30.295 30.300 0.289 0.000 0.901 21 R HN 0.465 nan 8.270 nan 0.000 0.456 22 F N 3.889 123.931 119.950 0.154 0.000 2.602 22 F HA 0.024 4.551 4.527 -0.000 0.000 0.385 22 F C 0.118 175.996 175.800 0.130 0.000 1.063 22 F CA 0.142 58.215 58.000 0.122 0.000 1.233 22 F CB -0.121 38.946 39.000 0.111 0.000 1.067 22 F HN 0.305 nan 8.300 nan 0.000 0.564 23 N N 2.485 121.525 118.700 0.566 0.000 2.901 23 N HA -0.281 4.459 4.740 -0.000 0.000 0.248 23 N C 1.422 177.089 175.510 0.261 0.000 1.044 23 N CA 1.207 54.409 53.050 0.253 0.000 0.847 23 N CB -1.343 37.148 38.487 0.006 0.000 1.127 23 N HN 0.852 nan 8.380 nan 0.000 0.562 24 Q N -0.662 119.316 119.800 0.297 0.000 2.248 24 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 24 Q C 1.772 177.912 176.000 0.233 0.000 0.984 24 Q CA 1.579 57.548 55.803 0.277 0.000 0.875 24 Q CB -0.547 28.346 28.738 0.257 0.000 0.910 24 Q HN 0.486 nan 8.270 nan 0.000 0.433 25 F N 0.769 120.784 119.950 0.109 0.000 2.192 25 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 25 F C 1.538 177.378 175.800 0.066 0.000 1.079 25 F CA 1.482 59.528 58.000 0.077 0.000 1.303 25 F CB 0.073 39.112 39.000 0.066 0.000 1.024 25 F HN 0.109 nan 8.300 nan 0.000 0.494 26 I N -0.586 120.153 120.570 0.281 0.000 2.729 26 I HA -0.174 3.996 4.170 -0.000 0.000 0.256 26 I C 1.886 178.043 176.117 0.066 0.000 1.115 26 I CA 0.391 61.789 61.300 0.162 0.000 1.446 26 I CB -0.459 37.646 38.000 0.176 0.000 1.176 26 I HN -0.052 nan 8.210 nan 0.000 0.446 27 N N 1.192 119.948 118.700 0.093 0.000 2.258 27 N HA -0.212 4.528 4.740 -0.000 0.000 0.187 27 N C 1.274 176.818 175.510 0.057 0.000 1.012 27 N CA 1.328 54.415 53.050 0.061 0.000 0.870 27 N CB -0.479 38.069 38.487 0.102 0.000 0.977 27 N HN 0.331 nan 8.380 nan 0.000 0.434 28 D N 0.057 120.510 120.400 0.088 0.000 2.092 28 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 28 D C 1.890 178.193 176.300 0.005 0.000 0.994 28 D CA 0.946 54.993 54.000 0.078 0.000 0.828 28 D CB -0.423 40.393 40.800 0.027 0.000 0.963 28 D HN 0.112 nan 8.370 nan 0.000 0.450 29 S N -0.364 115.312 115.700 -0.040 0.000 2.382 29 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 29 S C 1.928 176.509 174.600 -0.033 0.000 1.027 29 S CA 0.319 58.492 58.200 -0.045 0.000 0.991 29 S CB -0.247 62.918 63.200 -0.058 0.000 0.823 29 S HN 0.039 nan 8.310 nan 0.000 0.469 30 L N 1.319 122.523 121.223 -0.031 0.000 2.013 30 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 30 L C 2.226 179.057 176.870 -0.065 0.000 1.073 30 L CA 1.511 56.322 54.840 -0.048 0.000 0.753 30 L CB -1.080 40.944 42.059 -0.057 0.000 0.890 30 L HN 0.368 nan 8.230 nan 0.000 0.432 31 L N -0.463 120.719 121.223 -0.068 0.000 1.948 31 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 31 L C 2.206 179.046 176.870 -0.050 0.000 1.074 31 L CA 1.891 56.680 54.840 -0.084 0.000 0.753 31 L CB -1.261 40.749 42.059 -0.082 0.000 0.888 31 L HN 0.302 nan 8.230 nan 0.000 0.432 32 D N -0.176 120.210 120.400 -0.025 0.000 2.242 32 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 32 D C 2.041 178.326 176.300 -0.024 0.000 1.012 32 D CA 1.692 55.682 54.000 -0.018 0.000 0.875 32 D CB -0.852 39.939 40.800 -0.015 0.000 0.922 32 D HN 0.563 nan 8.370 nan 0.000 0.448 33 G N 0.675 109.457 108.800 -0.029 0.000 2.480 33 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 33 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 33 G C 1.753 176.633 174.900 -0.032 0.000 1.200 33 G CA 2.028 47.111 45.100 -0.028 0.000 0.782 33 G HN 0.471 nan 8.290 nan 0.000 0.554 34 A N 0.154 122.947 122.820 -0.045 0.000 1.851 34 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 34 A C 2.667 180.225 177.584 -0.043 0.000 1.195 34 A CA 2.621 54.627 52.037 -0.051 0.000 0.622 34 A CB -0.956 17.998 19.000 -0.076 0.000 0.831 34 A HN 0.437 nan 8.150 nan 0.000 0.444 35 V N 0.709 120.597 119.914 -0.044 0.000 2.252 35 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 35 V C 2.329 178.412 176.094 -0.019 0.000 1.056 35 V CA 2.736 65.017 62.300 -0.031 0.000 1.022 35 V CB -1.268 30.541 31.823 -0.023 0.000 0.641 35 V HN 0.781 nan 8.190 nan 0.000 0.445 36 D N 0.423 120.813 120.400 -0.017 0.000 2.106 36 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 36 D C 2.083 178.376 176.300 -0.012 0.000 0.997 36 D CA 1.926 55.919 54.000 -0.012 0.000 0.834 36 D CB -0.291 40.503 40.800 -0.011 0.000 0.956 36 D HN 0.399 nan 8.370 nan 0.000 0.448 37 A N 0.406 123.216 122.820 -0.015 0.000 1.870 37 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 37 A C 2.472 180.049 177.584 -0.012 0.000 1.224 37 A CA 2.044 54.072 52.037 -0.014 0.000 0.650 37 A CB -1.338 17.651 19.000 -0.018 0.000 0.836 37 A HN 0.430 nan 8.150 nan 0.000 0.454 38 L N -0.661 120.553 121.223 -0.015 0.000 1.976 38 L HA -0.294 4.046 4.340 -0.000 0.000 0.223 38 L C 3.134 180.001 176.870 -0.006 0.000 1.081 38 L CA 2.552 57.385 54.840 -0.012 0.000 0.784 38 L CB -1.223 40.826 42.059 -0.017 0.000 0.896 38 L HN 0.780 nan 8.230 nan 0.000 0.438 39 T N -2.024 112.527 114.554 -0.005 0.000 2.612 39 T HA -0.273 4.077 4.350 -0.000 0.000 0.259 39 T C 1.942 176.641 174.700 -0.001 0.000 1.065 39 T CA 1.233 63.332 62.100 -0.001 0.000 1.167 39 T CB -0.519 68.349 68.868 -0.000 0.000 0.863 39 T HN 0.262 nan 8.240 nan 0.000 0.407 40 R N 0.381 120.880 120.500 -0.002 0.000 2.105 40 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 40 R C 2.247 178.546 176.300 -0.002 0.000 1.135 40 R CA 1.609 57.708 56.100 -0.002 0.000 0.967 40 R CB -0.271 30.028 30.300 -0.003 0.000 0.861 40 R HN 0.448 nan 8.270 nan 0.000 0.442 41 I N -0.500 120.068 120.570 -0.003 0.000 2.499 41 I HA 0.055 4.225 4.170 -0.000 0.000 0.243 41 I C 2.268 178.384 176.117 -0.001 0.000 1.085 41 I CA 1.344 62.642 61.300 -0.002 0.000 1.422 41 I CB -1.335 36.663 38.000 -0.004 0.000 1.165 41 I HN 0.353 nan 8.210 nan 0.000 0.440 42 G N -0.276 108.523 108.800 -0.002 0.000 2.848 42 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.208 42 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.208 42 G C 0.824 175.725 174.900 0.002 0.000 1.152 42 G CA 0.153 45.253 45.100 -0.000 0.000 0.789 42 G HN 0.392 nan 8.290 nan 0.000 0.531 43 Q N -1.662 118.138 119.800 0.001 0.000 2.452 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.448 176.451 176.000 0.005 0.000 0.874 43 Q CA 0.424 56.229 55.803 0.003 0.000 1.208 43 Q CB -2.177 26.562 28.738 0.003 0.000 1.569 43 Q HN 0.281 nan 8.270 nan 0.000 0.579 44 V N 1.333 121.250 119.914 0.005 0.000 2.572 44 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 44 V C 0.891 176.991 176.094 0.009 0.000 1.039 44 V CA -0.106 62.199 62.300 0.008 0.000 1.055 44 V CB 1.172 33.000 31.823 0.009 0.000 0.969 44 V HN 0.031 nan 8.190 nan 0.000 0.482 45 K N 4.703 125.111 120.400 0.012 0.000 2.379 45 K HA 0.063 4.383 4.320 -0.000 0.000 0.284 45 K C 1.006 177.616 176.600 0.016 0.000 1.044 45 K CA -0.101 56.194 56.287 0.012 0.000 0.974 45 K CB 0.673 33.180 32.500 0.011 0.000 0.962 45 K HN 0.843 nan 8.250 nan 0.000 0.474 46 D N 1.868 122.277 120.400 0.015 0.000 2.358 46 D HA -0.098 4.542 4.640 -0.000 0.000 0.241 46 D C 0.619 176.934 176.300 0.024 0.000 1.094 46 D CA 0.487 54.497 54.000 0.017 0.000 0.907 46 D CB -0.076 40.732 40.800 0.014 0.000 0.893 46 D HN 0.604 nan 8.370 nan 0.000 0.528 47 D N 0.552 120.967 120.400 0.025 0.000 2.369 47 D HA -0.003 4.637 4.640 -0.000 0.000 0.211 47 D C 1.446 177.771 176.300 0.042 0.000 1.077 47 D CA -0.280 53.739 54.000 0.031 0.000 0.842 47 D CB -0.327 40.487 40.800 0.024 0.000 0.947 47 D HN 0.017 nan 8.370 nan 0.000 0.509 48 N N -0.249 118.478 118.700 0.044 0.000 2.299 48 N HA 0.186 4.926 4.740 -0.000 0.000 0.187 48 N C 0.065 175.632 175.510 0.094 0.000 1.099 48 N CA -0.011 53.077 53.050 0.064 0.000 0.867 48 N CB 1.270 39.785 38.487 0.047 0.000 0.974 48 N HN 0.438 nan 8.380 nan 0.000 0.477 49 I N 1.531 122.138 120.570 0.061 0.000 2.325 49 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 49 I C 0.428 176.571 176.117 0.043 0.000 1.019 49 I CA -0.196 61.128 61.300 0.039 0.000 1.302 49 I CB 1.169 39.174 38.000 0.009 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.367 118.934 114.554 0.022 0.000 2.863 50 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 50 T C -0.802 173.838 174.700 -0.100 0.000 1.009 50 T CA -0.633 61.469 62.100 0.004 0.000 0.989 50 T CB 1.814 70.743 68.868 0.103 0.000 1.004 50 T HN 0.188 nan 8.240 nan 0.000 0.455 51 V N 4.091 123.962 119.914 -0.072 0.000 2.444 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 51 V C -0.516 175.500 176.094 -0.131 0.000 1.022 51 V CA -0.719 61.491 62.300 -0.151 0.000 0.850 51 V CB 1.776 33.518 31.823 -0.135 0.000 0.992 51 V HN 0.907 nan 8.190 nan 0.000 0.426 52 V N 4.313 124.100 119.914 -0.212 0.000 2.350 52 V HA 0.386 4.506 4.120 -0.000 0.000 0.285 52 V C -0.839 175.169 176.094 -0.144 0.000 1.014 52 V CA -0.786 61.453 62.300 -0.100 0.000 0.831 52 V CB 1.323 33.098 31.823 -0.080 0.000 1.000 52 V HN 0.890 nan 8.190 nan 0.000 0.433 53 W N 5.069 126.362 121.300 -0.011 0.000 2.388 53 W HA 0.540 5.200 4.660 -0.000 0.000 0.308 53 W C 0.272 176.796 176.519 0.008 0.000 1.263 53 W CA -0.461 56.885 57.345 0.001 0.000 1.286 53 W CB 1.069 30.535 29.460 0.009 0.000 1.294 53 W HN 0.526 nan 8.180 nan 0.000 0.493 54 V N 3.144 123.170 119.914 0.187 0.000 2.834 54 V HA 0.519 4.639 4.120 -0.000 0.000 0.313 54 V C -1.487 174.725 176.094 0.195 0.000 1.060 54 V CA -2.342 60.049 62.300 0.153 0.000 0.989 54 V CB 1.589 33.462 31.823 0.083 0.000 1.041 54 V HN 0.315 nan 8.190 nan 0.000 0.459 55 P HA 0.038 nan 4.420 nan 0.000 0.210 55 P C 0.760 178.198 177.300 0.229 0.000 1.191 55 P CA 1.619 64.822 63.100 0.172 0.000 0.917 55 P CB -0.061 31.713 31.700 0.123 0.000 0.778 56 G N -1.827 107.111 108.800 0.231 0.000 2.488 56 G HA2 0.427 4.387 3.960 -0.000 0.000 0.318 56 G HA3 0.427 4.387 3.960 -0.000 0.000 0.318 56 G C 1.015 176.043 174.900 0.213 0.000 1.188 56 G CA 0.147 45.423 45.100 0.293 0.000 0.944 56 G HN 0.226 nan 8.290 nan 0.000 0.495 57 A N -0.315 122.614 122.820 0.181 0.000 2.066 57 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 57 A C 1.873 179.527 177.584 0.116 0.000 1.157 57 A CA 1.275 53.367 52.037 0.092 0.000 0.670 57 A CB -0.586 18.430 19.000 0.027 0.000 0.804 57 A HN 0.756 nan 8.150 nan 0.000 0.453 58 Y N 1.402 121.726 120.300 0.041 0.000 2.403 58 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 58 Y C 1.842 177.762 175.900 0.033 0.000 1.143 58 Y CA 1.778 59.896 58.100 0.030 0.000 1.257 58 Y CB 0.163 38.653 38.460 0.049 0.000 0.984 58 Y HN 0.431 nan 8.280 nan 0.000 0.550 59 E N -0.294 119.930 120.200 0.041 0.000 2.318 59 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 59 E C 2.316 178.879 176.600 -0.063 0.000 0.998 59 E CA 0.348 56.731 56.400 -0.029 0.000 0.859 59 E CB -0.514 29.224 29.700 0.062 0.000 0.812 59 E HN 0.500 nan 8.360 nan 0.000 0.492 60 L N 1.134 122.329 121.223 -0.047 0.000 2.085 60 L HA -0.222 4.118 4.340 -0.000 0.000 0.218 60 L C -0.465 176.361 176.870 -0.073 0.000 1.080 60 L CA 1.977 56.780 54.840 -0.061 0.000 0.776 60 L CB -1.923 40.097 42.059 -0.065 0.000 0.891 60 L HN 0.139 nan 8.230 nan 0.000 0.437 61 P HA -0.221 nan 4.420 nan 0.000 0.210 61 P C 2.002 179.258 177.300 -0.075 0.000 1.189 61 P CA 1.254 64.302 63.100 -0.087 0.000 0.920 61 P CB -0.031 31.592 31.700 -0.128 0.000 0.782 62 L N -0.973 120.195 121.223 -0.091 0.000 2.030 62 L HA -0.341 3.999 4.340 -0.000 0.000 0.222 62 L C 2.240 179.088 176.870 -0.036 0.000 1.082 62 L CA 2.485 57.290 54.840 -0.058 0.000 0.785 62 L CB -1.163 40.863 42.059 -0.055 0.000 0.895 62 L HN -0.019 nan 8.230 nan 0.000 0.439 63 A N -0.552 122.245 122.820 -0.037 0.000 1.865 63 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 63 A C 2.306 179.864 177.584 -0.042 0.000 1.191 63 A CA 2.886 54.904 52.037 -0.031 0.000 0.623 63 A CB -1.177 17.802 19.000 -0.034 0.000 0.826 63 A HN 0.637 nan 8.150 nan 0.000 0.444 64 T N -2.076 112.445 114.554 -0.056 0.000 2.915 64 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 64 T C 1.715 176.397 174.700 -0.029 0.000 1.071 64 T CA 1.602 63.666 62.100 -0.059 0.000 1.132 64 T CB -0.320 68.510 68.868 -0.063 0.000 0.878 64 T HN 0.637 nan 8.240 nan 0.000 0.479 65 E N 1.388 121.574 120.200 -0.023 0.000 2.023 65 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 65 E C 2.522 179.127 176.600 0.008 0.000 1.003 65 E CA 1.258 57.653 56.400 -0.009 0.000 0.809 65 E CB -0.646 29.044 29.700 -0.016 0.000 0.755 65 E HN 0.631 nan 8.360 nan 0.000 0.449 66 A N 1.441 124.266 122.820 0.009 0.000 1.884 66 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 66 A C 2.304 179.923 177.584 0.059 0.000 1.197 66 A CA 1.969 54.023 52.037 0.028 0.000 0.637 66 A CB -1.058 17.957 19.000 0.025 0.000 0.827 66 A HN 0.388 nan 8.150 nan 0.000 0.450 67 L N -1.221 120.036 121.223 0.057 0.000 2.079 67 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 67 L C 3.081 180.067 176.870 0.193 0.000 1.081 67 L CA 1.255 56.174 54.840 0.132 0.000 0.752 67 L CB -0.720 41.306 42.059 -0.056 0.000 0.896 67 L HN 0.504 nan 8.230 nan 0.000 0.433 68 A N -0.159 122.717 122.820 0.093 0.000 1.872 68 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 68 A C 2.306 179.930 177.584 0.067 0.000 1.187 68 A CA 1.034 53.121 52.037 0.084 0.000 0.614 68 A CB -0.237 18.788 19.000 0.040 0.000 0.826 68 A HN 0.191 nan 8.150 nan 0.000 0.442 69 K N 0.476 120.904 120.400 0.047 0.000 2.152 69 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 69 K C 2.258 178.877 176.600 0.033 0.000 1.048 69 K CA 1.370 57.676 56.287 0.032 0.000 0.933 69 K CB -0.637 31.877 32.500 0.023 0.000 0.721 69 K HN 0.533 nan 8.250 nan 0.000 0.447 70 S N 0.065 115.797 115.700 0.053 0.000 2.402 70 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 70 S C 1.673 176.270 174.600 -0.004 0.000 1.030 70 S CA 2.087 60.308 58.200 0.036 0.000 1.003 70 S CB -0.383 62.864 63.200 0.080 0.000 0.813 70 S HN 0.551 nan 8.310 nan 0.000 0.477 71 G N -0.015 108.793 108.800 0.013 0.000 2.220 71 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.269 71 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.269 71 G C 1.033 175.881 174.900 -0.085 0.000 0.977 71 G CA 1.178 46.268 45.100 -0.017 0.000 0.634 71 G HN 1.165 nan 8.290 nan 0.000 0.539 72 K N -1.034 119.246 120.400 -0.199 0.000 2.362 72 K HA 0.395 4.715 4.320 -0.000 0.000 0.200 72 K C 0.760 177.007 176.600 -0.588 0.000 1.046 72 K CA 1.522 57.531 56.287 -0.464 0.000 0.952 72 K CB -0.307 31.763 32.500 -0.717 0.000 0.753 72 K HN 0.755 nan 8.250 nan 0.000 0.466 73 Y N -0.711 119.584 120.300 -0.008 0.000 2.524 73 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 73 Y C 0.637 176.532 175.900 -0.009 0.000 1.012 73 Y CA -1.522 56.573 58.100 -0.010 0.000 1.068 73 Y CB 2.218 40.670 38.460 -0.013 0.000 1.249 73 Y HN 0.010 nan 8.280 nan 0.000 0.468 74 D N 1.074 121.563 120.400 0.149 0.000 2.333 74 D HA 0.308 4.948 4.640 -0.000 0.000 0.208 74 D C 0.054 176.394 176.300 0.065 0.000 0.984 74 D CA 0.797 54.843 54.000 0.077 0.000 0.873 74 D CB 0.592 41.423 40.800 0.051 0.000 0.935 74 D HN 0.536 nan 8.370 nan 0.000 0.521 75 A N -0.069 122.797 122.820 0.076 0.000 2.590 75 A HA 0.460 4.780 4.320 -0.000 0.000 0.294 75 A C -1.571 176.010 177.584 -0.005 0.000 1.046 75 A CA -0.606 51.450 52.037 0.031 0.000 0.684 75 A CB 1.231 20.240 19.000 0.015 0.000 1.279 75 A HN -0.113 nan 8.150 nan 0.000 0.415 76 V N 1.277 121.170 119.914 -0.035 0.000 2.487 76 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 76 V C -0.283 175.764 176.094 -0.079 0.000 1.028 76 V CA -0.657 61.588 62.300 -0.092 0.000 0.860 76 V CB 1.625 33.388 31.823 -0.101 0.000 0.991 76 V HN 0.769 nan 8.190 nan 0.000 0.427 77 V N 4.099 123.951 119.914 -0.105 0.000 2.383 77 V HA 0.653 4.773 4.120 -0.000 0.000 0.275 77 V C 0.586 176.599 176.094 -0.134 0.000 1.036 77 V CA -0.356 61.884 62.300 -0.101 0.000 0.889 77 V CB 1.455 33.218 31.823 -0.102 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.626 129.369 122.820 -0.128 0.000 2.253 78 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 78 A C -0.906 176.549 177.584 -0.214 0.000 1.327 78 A CA -0.373 51.567 52.037 -0.162 0.000 0.917 78 A CB 0.212 19.134 19.000 -0.130 0.000 1.162 78 A HN 0.607 nan 8.150 nan 0.000 0.535 79 L N 2.332 123.427 121.223 -0.214 0.000 2.322 79 L HA 0.874 5.214 4.340 -0.000 0.000 0.281 79 L C 0.599 177.356 176.870 -0.188 0.000 1.014 79 L CA 0.184 54.897 54.840 -0.212 0.000 0.815 79 L CB 1.506 43.441 42.059 -0.208 0.000 1.247 79 L HN 0.948 nan 8.230 nan 0.000 0.421 80 G N 0.997 109.690 108.800 -0.178 0.000 2.466 80 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 80 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 80 G C -1.599 173.234 174.900 -0.112 0.000 1.460 80 G CA -0.447 44.581 45.100 -0.119 0.000 0.791 80 G HN 0.366 nan 8.290 nan 0.000 0.505 81 T N -0.096 114.416 114.554 -0.071 0.000 2.861 81 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 81 T C -0.842 173.814 174.700 -0.074 0.000 1.003 81 T CA -0.339 61.727 62.100 -0.057 0.000 0.977 81 T CB 1.777 70.632 68.868 -0.022 0.000 0.996 81 T HN 0.678 nan 8.240 nan 0.000 0.448 82 V N 5.142 125.041 119.914 -0.024 0.000 2.357 82 V HA 0.472 4.592 4.120 -0.000 0.000 0.281 82 V C -0.319 175.887 176.094 0.186 0.000 1.015 82 V CA -0.736 61.571 62.300 0.012 0.000 0.827 82 V CB 0.991 32.782 31.823 -0.054 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.884 124.525 120.570 0.119 0.000 2.385 83 I HA 0.485 4.655 4.170 -0.000 0.000 0.294 83 I C 0.689 176.891 176.117 0.142 0.000 0.988 83 I CA -0.609 60.758 61.300 0.111 0.000 1.265 83 I CB 1.387 39.393 38.000 0.010 0.000 1.388 83 I HN 0.564 nan 8.210 nan 0.000 0.480 84 R N 3.946 124.367 120.500 -0.132 0.000 2.489 84 R HA 0.344 4.684 4.340 -0.000 0.000 0.287 84 R C 0.163 176.388 176.300 -0.124 0.000 1.053 84 R CA 0.135 55.997 56.100 -0.396 0.000 1.036 84 R CB 0.659 30.396 30.300 -0.939 0.000 0.966 84 R HN 0.879 nan 8.270 nan 0.000 0.432 85 G N 1.363 110.157 108.800 -0.010 0.000 2.990 85 G HA2 0.315 4.275 3.960 -0.000 0.000 0.208 85 G HA3 0.315 4.275 3.960 -0.000 0.000 0.208 85 G C 0.576 175.477 174.900 0.001 0.000 1.334 85 G CA -0.306 44.805 45.100 0.018 0.000 1.024 85 G HN 0.681 nan 8.290 nan 0.000 0.574 86 G N -1.156 107.656 108.800 0.020 0.000 2.484 86 G HA2 0.254 4.214 3.960 -0.000 0.000 0.218 86 G HA3 0.254 4.214 3.960 -0.000 0.000 0.218 86 G C 0.972 175.891 174.900 0.033 0.000 1.130 86 G CA 1.727 46.835 45.100 0.014 0.000 0.784 86 G HN 0.964 nan 8.290 nan 0.000 0.543 87 T N -3.856 110.739 114.554 0.068 0.000 2.938 87 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 87 T C 1.028 175.809 174.700 0.135 0.000 1.028 87 T CA 0.077 62.236 62.100 0.098 0.000 1.005 87 T CB 1.945 70.884 68.868 0.119 0.000 1.157 87 T HN 0.198 nan 8.240 nan 0.000 0.550 88 A N -0.549 122.358 122.820 0.144 0.000 2.276 88 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 88 A C 1.810 179.476 177.584 0.137 0.000 1.230 88 A CA 0.243 52.343 52.037 0.105 0.000 0.844 88 A CB -1.437 17.592 19.000 0.049 0.000 0.860 88 A HN 1.045 nan 8.150 nan 0.000 0.486 89 H N -0.737 118.427 119.070 0.155 0.000 2.387 89 H HA -0.235 4.321 4.556 -0.000 0.000 0.299 89 H C 1.738 177.137 175.328 0.118 0.000 1.099 89 H CA 2.184 58.338 56.048 0.177 0.000 1.315 89 H CB -0.232 29.612 29.762 0.136 0.000 1.380 89 H HN 0.618 nan 8.280 nan 0.000 0.513 90 F N 1.928 121.888 119.950 0.017 0.000 2.087 90 F HA -0.272 4.255 4.527 0.000 0.000 0.299 90 F C 2.453 178.164 175.800 -0.147 0.000 1.100 90 F CA 2.212 60.178 58.000 -0.058 0.000 1.226 90 F CB -0.340 38.644 39.000 -0.027 0.000 0.983 90 F HN 0.152 nan 8.300 nan 0.000 0.479 91 E N -0.503 119.563 120.200 -0.223 0.000 2.058 91 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 91 E C 1.969 178.265 176.600 -0.507 0.000 0.997 91 E CA 2.181 58.306 56.400 -0.458 0.000 0.801 91 E CB -0.516 28.832 29.700 -0.586 0.000 0.746 91 E HN 0.636 nan 8.360 nan 0.000 0.450 92 Y N -1.130 119.057 120.300 -0.188 0.000 2.365 92 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 92 Y C 2.106 177.903 175.900 -0.170 0.000 1.119 92 Y CA 0.407 58.412 58.100 -0.159 0.000 1.203 92 Y CB -0.495 37.874 38.460 -0.151 0.000 1.026 92 Y HN -0.075 nan 8.280 nan 0.000 0.549 93 V N 0.117 119.917 119.914 -0.189 0.000 2.216 93 V HA -0.312 3.808 4.120 -0.000 0.000 0.243 93 V C 2.589 178.646 176.094 -0.061 0.000 1.044 93 V CA 1.978 64.213 62.300 -0.108 0.000 0.995 93 V CB -1.452 30.233 31.823 -0.231 0.000 0.633 93 V HN 0.392 nan 8.190 nan 0.000 0.446 94 A N 0.391 123.050 122.820 -0.268 0.000 1.986 94 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 94 A C 2.308 179.832 177.584 -0.101 0.000 1.171 94 A CA 2.231 54.129 52.037 -0.230 0.000 0.640 94 A CB -1.255 17.425 19.000 -0.533 0.000 0.811 94 A HN 0.588 nan 8.150 nan 0.000 0.451 95 G N -0.669 108.060 108.800 -0.118 0.000 2.464 95 G HA2 0.088 4.048 3.960 -0.000 0.000 0.214 95 G HA3 0.088 4.048 3.960 -0.000 0.000 0.214 95 G C 1.547 176.463 174.900 0.027 0.000 1.218 95 G CA 0.991 46.066 45.100 -0.042 0.000 0.794 95 G HN 0.786 nan 8.290 nan 0.000 0.542 96 G N 0.568 109.428 108.800 0.101 0.000 2.527 96 G HA2 0.129 4.089 3.960 -0.000 0.000 0.219 96 G HA3 0.129 4.089 3.960 -0.000 0.000 0.219 96 G C 1.632 176.548 174.900 0.027 0.000 1.117 96 G CA 1.551 46.722 45.100 0.118 0.000 0.759 96 G HN 0.704 nan 8.290 nan 0.000 0.556 97 A N 0.167 123.019 122.820 0.054 0.000 1.920 97 A HA 0.258 4.578 4.320 -0.000 0.000 0.209 97 A C 2.519 180.185 177.584 0.136 0.000 1.229 97 A CA 1.532 53.602 52.037 0.055 0.000 0.671 97 A CB -0.655 18.391 19.000 0.076 0.000 0.886 97 A HN 0.373 nan 8.150 nan 0.000 0.461 98 S N 0.639 116.432 115.700 0.155 0.000 2.359 98 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 98 S C 1.747 176.316 174.600 -0.051 0.000 1.035 98 S CA 2.130 60.347 58.200 0.030 0.000 1.018 98 S CB -0.638 62.432 63.200 -0.218 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.314 118.991 118.700 -0.039 0.000 2.207 99 N HA 0.089 4.829 4.740 -0.000 0.000 0.182 99 N C 2.056 177.550 175.510 -0.027 0.000 1.020 99 N CA 0.740 53.765 53.050 -0.042 0.000 0.858 99 N CB -0.599 37.871 38.487 -0.028 0.000 0.991 99 N HN 0.490 nan 8.380 nan 0.000 0.427 100 G N 1.725 110.511 108.800 -0.024 0.000 2.514 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G C 1.436 176.322 174.900 -0.022 0.000 1.198 100 G CA 0.691 45.766 45.100 -0.041 0.000 0.780 100 G HN 0.127 nan 8.290 nan 0.000 0.565 101 L N 0.691 121.920 121.223 0.009 0.000 2.017 101 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 101 L C 3.464 180.346 176.870 0.020 0.000 1.073 101 L CA 1.127 55.986 54.840 0.032 0.000 0.745 101 L CB -0.464 41.665 42.059 0.116 0.000 0.894 101 L HN 0.328 nan 8.230 nan 0.000 0.432 102 A N -1.019 121.802 122.820 0.002 0.000 1.902 102 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 102 A C 2.537 180.109 177.584 -0.020 0.000 1.181 102 A CA 2.131 54.154 52.037 -0.023 0.000 0.623 102 A CB -0.713 18.247 19.000 -0.066 0.000 0.818 102 A HN 0.387 nan 8.150 nan 0.000 0.443 103 S N -0.669 115.018 115.700 -0.020 0.000 2.348 103 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 103 S C 1.944 176.536 174.600 -0.012 0.000 1.033 103 S CA 1.631 59.821 58.200 -0.018 0.000 1.010 103 S CB -0.608 62.580 63.200 -0.020 0.000 0.891 103 S HN 0.317 nan 8.310 nan 0.000 0.442 104 V N 2.490 122.397 119.914 -0.012 0.000 2.250 104 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 104 V C 2.864 178.956 176.094 -0.003 0.000 1.060 104 V CA 2.170 64.465 62.300 -0.008 0.000 1.030 104 V CB -1.491 30.326 31.823 -0.011 0.000 0.643 104 V HN 0.649 nan 8.190 nan 0.000 0.445 105 A N -0.836 121.983 122.820 -0.001 0.000 1.883 105 A HA -0.357 3.963 4.320 -0.000 0.000 0.217 105 A C 2.272 179.855 177.584 -0.000 0.000 1.186 105 A CA 2.423 54.461 52.037 0.002 0.000 0.624 105 A CB -0.638 18.365 19.000 0.005 0.000 0.822 105 A HN 0.677 nan 8.150 nan 0.000 0.444 106 Q N -0.806 118.991 119.800 -0.005 0.000 2.167 106 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 106 Q C 1.019 177.017 176.000 -0.004 0.000 0.970 106 Q CA 1.818 57.617 55.803 -0.006 0.000 0.855 106 Q CB -0.108 28.623 28.738 -0.011 0.000 0.911 106 Q HN 0.630 nan 8.270 nan 0.000 0.438 107 D N -0.167 120.231 120.400 -0.004 0.000 2.162 107 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 107 D C 2.027 178.328 176.300 0.001 0.000 0.964 107 D CA 1.498 55.497 54.000 -0.002 0.000 0.847 107 D CB -0.263 40.535 40.800 -0.003 0.000 0.988 107 D HN 0.334 nan 8.370 nan 0.000 0.480 108 S N -0.430 115.272 115.700 0.004 0.000 2.489 108 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 108 S C 1.925 176.531 174.600 0.009 0.000 0.995 108 S CA 1.104 59.309 58.200 0.008 0.000 0.934 108 S CB -0.103 63.105 63.200 0.013 0.000 0.771 108 S HN 0.331 nan 8.310 nan 0.000 0.522 109 G N 0.422 109.226 108.800 0.006 0.000 2.189 109 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 109 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 109 G C 0.143 175.049 174.900 0.010 0.000 0.975 109 G CA 0.380 45.484 45.100 0.006 0.000 0.644 109 G HN 0.829 nan 8.290 nan 0.000 0.537 110 V N 1.986 121.908 119.914 0.014 0.000 2.530 110 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 110 V C -1.483 174.620 176.094 0.015 0.000 1.048 110 V CA -1.421 60.891 62.300 0.020 0.000 0.997 110 V CB 1.265 33.107 31.823 0.031 0.000 0.987 110 V HN 0.107 nan 8.190 nan 0.000 0.477 111 P HA 0.164 nan 4.420 nan 0.000 0.267 111 P C -0.776 176.529 177.300 0.009 0.000 1.205 111 P CA 0.117 63.224 63.100 0.011 0.000 0.765 111 P CB 0.509 32.215 31.700 0.011 0.000 0.828 112 V N 3.304 123.226 119.914 0.013 0.000 2.448 112 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 112 V C 0.286 176.401 176.094 0.035 0.000 1.025 112 V CA -0.913 61.396 62.300 0.014 0.000 0.859 112 V CB 1.498 33.333 31.823 0.019 0.000 0.988 112 V HN 0.588 nan 8.190 nan 0.000 0.431 113 A N 4.483 127.315 122.820 0.020 0.000 2.289 113 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 113 A C -0.631 176.990 177.584 0.062 0.000 1.208 113 A CA -0.280 51.780 52.037 0.037 0.000 0.845 113 A CB 0.073 19.071 19.000 -0.002 0.000 1.125 113 A HN 0.792 nan 8.150 nan 0.000 0.517 114 F N 3.775 123.702 119.950 -0.038 0.000 2.567 114 F HA 0.467 4.994 4.527 -0.000 0.000 0.352 114 F C 1.060 176.839 175.800 -0.035 0.000 1.229 114 F CA -0.350 57.627 58.000 -0.038 0.000 1.228 114 F CB 0.273 39.253 39.000 -0.033 0.000 1.568 114 F HN 0.512 nan 8.300 nan 0.000 0.634 115 G N 4.828 113.434 108.800 -0.322 0.000 4.198 115 G HA2 0.445 4.405 3.960 -0.000 0.000 0.282 115 G HA3 0.445 4.405 3.960 -0.000 0.000 0.282 115 G C -1.125 173.511 174.900 -0.441 0.000 1.262 115 G CA -0.291 44.636 45.100 -0.288 0.000 1.473 115 G HN 0.331 nan 8.290 nan 0.000 0.624 116 V N 1.913 121.345 119.914 -0.803 0.000 2.378 116 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 116 V C 0.362 176.261 176.094 -0.324 0.000 1.016 116 V CA -0.964 60.952 62.300 -0.642 0.000 0.840 116 V CB 1.481 32.759 31.823 -0.907 0.000 0.994 116 V HN 0.309 nan 8.190 nan 0.000 0.431 117 L N 4.664 125.798 121.223 -0.147 0.000 2.416 117 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 117 L C 0.483 177.373 176.870 0.033 0.000 1.161 117 L CA 0.225 55.049 54.840 -0.027 0.000 0.845 117 L CB 1.069 43.122 42.059 -0.010 0.000 1.119 117 L HN 0.826 nan 8.230 nan 0.000 0.464 118 T N -1.451 113.171 114.554 0.114 0.000 3.226 118 T HA 0.353 4.703 4.350 -0.000 0.000 0.378 118 T C -0.058 174.788 174.700 0.244 0.000 1.380 118 T CA -0.838 61.397 62.100 0.224 0.000 1.396 118 T CB 0.678 69.683 68.868 0.227 0.000 1.044 118 T HN 0.676 nan 8.240 nan 0.000 0.586 119 T N -0.775 113.890 114.554 0.185 0.000 2.937 119 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 119 T C 0.586 175.254 174.700 -0.053 0.000 1.012 119 T CA -0.827 61.311 62.100 0.063 0.000 0.997 119 T CB 1.837 70.726 68.868 0.034 0.000 1.136 119 T HN 0.137 nan 8.240 nan 0.000 0.551 120 E N 0.348 120.490 120.200 -0.097 0.000 2.307 120 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 120 E C 0.886 177.417 176.600 -0.114 0.000 0.975 120 E CA 0.432 56.730 56.400 -0.171 0.000 0.878 120 E CB 0.266 29.885 29.700 -0.134 0.000 0.845 120 E HN 0.773 nan 8.360 nan 0.000 0.488 121 S N -0.713 114.950 115.700 -0.062 0.000 2.627 121 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 121 S C 0.761 175.349 174.600 -0.021 0.000 1.127 121 S CA -0.708 57.466 58.200 -0.042 0.000 0.863 121 S CB 1.035 64.214 63.200 -0.035 0.000 1.121 121 S HN -0.148 nan 8.310 nan 0.000 0.479 122 I N 1.140 121.698 120.570 -0.020 0.000 2.286 122 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 122 I C 2.641 178.761 176.117 0.006 0.000 1.115 122 I CA 1.692 62.986 61.300 -0.010 0.000 1.392 122 I CB -0.896 37.084 38.000 -0.033 0.000 1.065 122 I HN 0.951 nan 8.210 nan 0.000 0.418 123 E N 1.299 121.497 120.200 -0.002 0.000 2.065 123 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 123 E C 2.150 178.759 176.600 0.015 0.000 1.016 123 E CA 2.013 58.417 56.400 0.007 0.000 0.818 123 E CB -0.339 29.359 29.700 -0.002 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N -0.357 119.447 119.800 0.008 0.000 2.084 124 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 124 Q C 2.299 178.313 176.000 0.024 0.000 0.978 124 Q CA 1.455 57.266 55.803 0.013 0.000 0.844 124 Q CB -0.302 28.439 28.738 0.006 0.000 0.898 124 Q HN 0.455 nan 8.270 nan 0.000 0.426 125 A N 1.344 124.181 122.820 0.028 0.000 1.883 125 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 125 A C 2.030 179.644 177.584 0.050 0.000 1.186 125 A CA 1.353 53.413 52.037 0.039 0.000 0.624 125 A CB -0.669 18.358 19.000 0.044 0.000 0.822 125 A HN 0.305 nan 8.150 nan 0.000 0.444 126 I N -0.062 120.545 120.570 0.062 0.000 2.264 126 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 126 I C 2.177 178.323 176.117 0.049 0.000 1.111 126 I CA 1.605 62.951 61.300 0.077 0.000 1.382 126 I CB -1.617 36.437 38.000 0.091 0.000 1.060 126 I HN 0.479 nan 8.210 nan 0.000 0.418 127 E N 0.806 121.028 120.200 0.036 0.000 2.204 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 127 E C 1.957 178.570 176.600 0.021 0.000 0.990 127 E CA 0.857 57.272 56.400 0.026 0.000 0.821 127 E CB -0.005 29.707 29.700 0.020 0.000 0.750 127 E HN 0.487 nan 8.360 nan 0.000 0.477 128 R N -0.499 120.015 120.500 0.022 0.000 2.362 128 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 128 R C 0.829 177.135 176.300 0.010 0.000 0.905 128 R CA 0.220 56.330 56.100 0.016 0.000 1.067 128 R CB 0.843 31.153 30.300 0.017 0.000 1.078 128 R HN -0.071 nan 8.270 nan 0.000 0.516 129 A N 0.635 123.464 122.820 0.016 0.000 2.684 129 A HA 0.449 4.769 4.320 -0.000 0.000 0.288 129 A C 0.749 178.334 177.584 0.002 0.000 1.337 129 A CA 0.197 52.239 52.037 0.008 0.000 0.946 129 A CB 0.044 19.058 19.000 0.023 0.000 1.093 129 A HN 0.296 nan 8.150 nan 0.000 0.543 130 G N -0.635 108.166 108.800 0.003 0.000 2.245 130 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.130 130 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.130 130 G C 0.233 175.136 174.900 0.005 0.000 1.040 130 G CA 0.565 45.664 45.100 -0.001 0.000 0.713 130 G HN 1.372 nan 8.290 nan 0.000 0.488 131 T N -3.214 111.346 114.554 0.010 0.000 2.442 131 T HA 0.512 4.862 4.350 -0.000 0.000 0.196 131 T C 1.571 176.277 174.700 0.010 0.000 0.744 131 T CA 0.649 62.757 62.100 0.012 0.000 1.320 131 T CB 0.403 69.282 68.868 0.019 0.000 1.899 131 T HN 0.064 nan 8.240 nan 0.000 0.464 132 K N 1.410 121.817 120.400 0.012 0.000 2.077 132 K HA -0.056 4.264 4.320 -0.000 0.000 0.213 132 K C 1.842 178.447 176.600 0.009 0.000 1.051 132 K CA 1.809 58.102 56.287 0.010 0.000 0.929 132 K CB -0.608 31.898 32.500 0.011 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.080 123.907 122.820 0.011 0.000 2.640 133 A HA 0.415 4.735 4.320 -0.000 0.000 0.282 133 A C 0.707 178.296 177.584 0.009 0.000 1.357 133 A CA 0.344 52.387 52.037 0.010 0.000 0.946 133 A CB -0.702 18.306 19.000 0.013 0.000 1.065 133 A HN 0.439 nan 8.150 nan 0.000 0.541 134 G N 0.400 109.204 108.800 0.006 0.000 2.569 134 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.259 134 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.259 134 G C -0.216 174.685 174.900 0.001 0.000 1.263 134 G CA 0.052 45.154 45.100 0.003 0.000 0.928 134 G HN 0.837 nan 8.290 nan 0.000 0.572 135 N N 0.428 119.126 118.700 -0.004 0.000 2.617 135 N HA 0.266 5.006 4.740 -0.000 0.000 0.263 135 N C 1.116 176.617 175.510 -0.015 0.000 1.074 135 N CA -0.482 52.562 53.050 -0.010 0.000 0.841 135 N CB 1.155 39.634 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.140 121.530 120.400 -0.017 0.000 2.281 136 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 136 K C 1.487 178.062 176.600 -0.042 0.000 1.046 136 K CA 1.181 57.454 56.287 -0.023 0.000 0.938 136 K CB 0.068 32.551 32.500 -0.027 0.000 0.737 136 K HN 0.617 nan 8.250 nan 0.000 0.458 137 G N 1.205 109.976 108.800 -0.048 0.000 2.484 137 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 137 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 137 G C 1.612 176.482 174.900 -0.049 0.000 1.219 137 G CA 1.119 46.183 45.100 -0.061 0.000 0.791 137 G HN 0.365 nan 8.290 nan 0.000 0.550 138 A N 0.475 123.274 122.820 -0.036 0.000 1.978 138 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 138 A C 2.183 179.754 177.584 -0.022 0.000 1.170 138 A CA 2.181 54.201 52.037 -0.027 0.000 0.636 138 A CB -0.464 18.524 19.000 -0.020 0.000 0.810 138 A HN 0.560 nan 8.150 nan 0.000 0.448 139 E N -0.189 120.000 120.200 -0.018 0.000 2.072 139 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 139 E C 2.138 178.733 176.600 -0.009 0.000 0.985 139 E CA 0.930 57.325 56.400 -0.009 0.000 0.801 139 E CB -0.264 29.435 29.700 -0.003 0.000 0.750 139 E HN 0.521 nan 8.360 nan 0.000 0.452 140 A N 1.319 124.127 122.820 -0.020 0.000 1.933 140 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 140 A C 2.400 179.969 177.584 -0.025 0.000 1.175 140 A CA 1.762 53.786 52.037 -0.021 0.000 0.628 140 A CB -0.766 18.203 19.000 -0.050 0.000 0.814 140 A HN 0.423 nan 8.150 nan 0.000 0.444 141 A N -0.547 122.253 122.820 -0.034 0.000 1.883 141 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 141 A C 2.035 179.607 177.584 -0.019 0.000 1.186 141 A CA 1.802 53.819 52.037 -0.033 0.000 0.624 141 A CB -0.584 18.394 19.000 -0.036 0.000 0.822 141 A HN 0.397 nan 8.150 nan 0.000 0.444 142 L N 0.419 121.634 121.223 -0.014 0.000 2.017 142 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 142 L C 3.012 179.880 176.870 -0.003 0.000 1.073 142 L CA 2.609 57.445 54.840 -0.007 0.000 0.745 142 L CB -1.379 40.677 42.059 -0.005 0.000 0.894 142 L HN 0.665 nan 8.230 nan 0.000 0.432 143 T N -3.531 111.023 114.554 -0.000 0.000 2.881 143 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 143 T C 1.885 176.588 174.700 0.004 0.000 1.068 143 T CA 0.980 63.083 62.100 0.005 0.000 1.131 143 T CB -0.513 68.363 68.868 0.013 0.000 0.871 143 T HN 0.255 nan 8.240 nan 0.000 0.479 144 A N 2.178 124.998 122.820 -0.001 0.000 1.845 144 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 144 A C 2.435 180.019 177.584 0.001 0.000 1.195 144 A CA 1.452 53.488 52.037 -0.002 0.000 0.616 144 A CB -1.011 17.981 19.000 -0.013 0.000 0.832 144 A HN 0.510 nan 8.150 nan 0.000 0.443 145 L N -0.801 120.422 121.223 -0.001 0.000 1.971 145 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 145 L C 2.731 179.603 176.870 0.003 0.000 1.072 145 L CA 2.185 57.026 54.840 0.002 0.000 0.758 145 L CB -0.781 41.278 42.059 -0.000 0.000 0.889 145 L HN 0.628 nan 8.230 nan 0.000 0.433 146 E N -0.248 119.954 120.200 0.002 0.000 2.114 146 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 146 E C 2.349 178.952 176.600 0.004 0.000 1.008 146 E CA 1.567 57.969 56.400 0.003 0.000 0.810 146 E CB 0.037 29.739 29.700 0.003 0.000 0.739 146 E HN 0.283 nan 8.360 nan 0.000 0.456 147 M N 0.348 119.950 119.600 0.005 0.000 2.108 147 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 147 M C 2.347 178.651 176.300 0.006 0.000 1.066 147 M CA 1.295 56.599 55.300 0.006 0.000 1.107 147 M CB -0.850 31.754 32.600 0.007 0.000 1.356 147 M HN 0.262 nan 8.290 nan 0.000 0.406 148 I N 0.538 121.112 120.570 0.007 0.000 2.113 148 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 148 I C 1.989 178.110 176.117 0.007 0.000 1.064 148 I CA 1.428 62.733 61.300 0.009 0.000 1.320 148 I CB -0.659 37.347 38.000 0.011 0.000 1.028 148 I HN 0.333 nan 8.210 nan 0.000 0.406 149 N N 0.406 119.109 118.700 0.005 0.000 2.142 149 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 149 N C 1.878 177.390 175.510 0.003 0.000 1.023 149 N CA 1.075 54.127 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 0.141 nan 8.380 nan 0.000 0.424 150 V N 1.580 121.496 119.914 0.003 0.000 2.324 150 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 150 V C 2.329 178.424 176.094 0.002 0.000 1.060 150 V CA 1.380 63.682 62.300 0.002 0.000 1.042 150 V CB -0.572 31.253 31.823 0.002 0.000 0.650 150 V HN 0.246 nan 8.190 nan 0.000 0.450 151 L N -0.404 120.821 121.223 0.003 0.000 1.988 151 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 151 L C 2.605 179.477 176.870 0.003 0.000 1.071 151 L CA 2.052 56.893 54.840 0.003 0.000 0.744 151 L CB -0.685 41.377 42.059 0.004 0.000 0.893 151 L HN 0.267 nan 8.230 nan 0.000 0.433 152 K N 0.678 121.080 120.400 0.003 0.000 2.189 152 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 152 K C 1.384 177.985 176.600 0.002 0.000 1.046 152 K CA 1.534 57.822 56.287 0.003 0.000 0.928 152 K CB -0.124 32.378 32.500 0.003 0.000 0.720 152 K HN 0.327 nan 8.250 nan 0.000 0.458 153 A N 1.158 123.978 122.820 0.001 0.000 2.324 153 A HA 0.248 4.567 4.320 -0.000 0.000 0.240 153 A C 0.117 177.701 177.584 0.000 0.000 1.347 153 A CA -0.048 51.989 52.037 0.001 0.000 1.036 153 A CB -0.787 18.213 19.000 0.001 0.000 0.917 153 A HN 0.385 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