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_l 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 5.051 123.750 118.700 -0.001 0.000 2.518 2 N HA 0.778 5.519 4.740 0.001 0.000 0.283 2 N C -1.331 174.178 175.510 -0.001 0.000 1.119 2 N CA -0.664 52.386 53.050 -0.001 0.000 0.983 2 N CB 1.503 39.990 38.487 -0.001 0.000 1.139 2 N HN 0.631 nan 8.380 nan 0.000 0.465 3 I N 1.204 121.774 120.570 -0.001 0.000 2.689 3 I HA 0.360 4.530 4.170 0.001 0.000 0.299 3 I C -0.587 175.530 176.117 -0.000 0.000 1.059 3 I CA -1.032 60.268 61.300 -0.000 0.000 1.055 3 I CB 2.103 40.103 38.000 -0.000 0.000 1.243 3 I HN 0.513 nan 8.210 nan 0.000 0.425 4 I N 5.493 126.063 120.570 -0.000 0.000 2.390 4 I HA 0.334 4.504 4.170 0.001 0.000 0.283 4 I C -0.567 175.550 176.117 0.000 0.000 1.016 4 I CA -0.670 60.630 61.300 -0.000 0.000 1.151 4 I CB 0.971 38.971 38.000 -0.000 0.000 1.293 4 I HN 0.380 nan 8.210 nan 0.000 0.458 5 K N 5.607 126.007 120.400 0.000 0.000 2.274 5 K HA 0.755 5.076 4.320 0.001 0.000 0.262 5 K C -0.457 176.143 176.600 0.001 0.000 0.961 5 K CA -0.515 55.773 56.287 0.001 0.000 0.833 5 K CB 2.805 35.305 32.500 0.001 0.000 1.102 5 K HN 0.626 nan 8.250 nan 0.000 0.436 6 A N 2.833 125.654 122.820 0.001 0.000 2.256 6 A HA 0.350 4.671 4.320 0.001 0.000 0.318 6 A C -0.354 177.231 177.584 0.002 0.000 1.103 6 A CA -0.688 51.350 52.037 0.002 0.000 0.860 6 A CB 0.662 19.663 19.000 0.002 0.000 1.182 6 A HN 0.871 nan 8.150 nan 0.000 0.501 7 N N -0.706 117.995 118.700 0.002 0.000 2.404 7 N HA 0.368 5.109 4.740 0.001 0.000 0.297 7 N C 0.682 176.193 175.510 0.002 0.000 1.163 7 N CA -0.082 52.969 53.050 0.002 0.000 0.864 7 N CB 1.944 40.432 38.487 0.001 0.000 1.247 7 N HN 0.458 nan 8.380 nan 0.000 0.510 8 V N -0.630 119.285 119.914 0.001 0.000 3.235 8 V HA 0.343 4.463 4.120 0.001 0.000 0.259 8 V C 0.942 177.036 176.094 0.001 0.000 1.133 8 V CA 0.235 62.536 62.300 0.001 0.000 1.128 8 V CB -0.793 31.030 31.823 0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.691 123.512 122.820 0.001 0.000 2.450 9 A HA 0.772 5.093 4.320 0.001 0.000 0.255 9 A C 0.410 177.996 177.584 0.003 0.000 1.096 9 A CA 0.489 52.527 52.037 0.002 0.000 0.778 9 A CB 0.014 19.015 19.000 0.002 0.000 1.031 9 A HN 1.729 nan 8.150 nan 0.000 0.494 10 A N 4.643 127.466 122.820 0.004 0.000 2.913 10 A HA 0.567 4.888 4.320 0.001 0.000 0.284 10 A C -2.089 175.499 177.584 0.007 0.000 1.273 10 A CA -0.451 51.589 52.037 0.005 0.000 0.899 10 A CB 0.530 19.534 19.000 0.006 0.000 1.444 10 A HN 0.510 nan 8.150 nan 0.000 0.586 11 P HA -0.059 nan 4.420 nan 0.000 0.218 11 P C 0.291 177.595 177.300 0.008 0.000 1.152 11 P CA 1.146 64.250 63.100 0.006 0.000 0.826 11 P CB 0.229 31.931 31.700 0.005 0.000 0.790 12 D N 0.027 120.430 120.400 0.006 0.000 2.332 12 D HA 0.172 4.813 4.640 0.001 0.000 0.244 12 D C 0.817 177.122 176.300 0.008 0.000 1.136 12 D CA 0.252 54.255 54.000 0.005 0.000 0.884 12 D CB -0.192 40.609 40.800 0.002 0.000 0.906 12 D HN 0.173 nan 8.370 nan 0.000 0.520 13 A N 0.280 123.108 122.820 0.014 0.000 2.293 13 A HA 0.729 5.050 4.320 0.001 0.000 0.302 13 A C 0.587 178.193 177.584 0.036 0.000 1.119 13 A CA -0.513 51.538 52.037 0.023 0.000 0.823 13 A CB 0.625 19.640 19.000 0.024 0.000 1.097 13 A HN 0.201 nan 8.150 nan 0.000 0.491 14 R N 0.930 121.464 120.500 0.056 0.000 2.409 14 R HA 0.628 4.969 4.340 0.001 0.000 0.313 14 R C -1.271 175.151 176.300 0.202 0.000 0.953 14 R CA -0.425 55.739 56.100 0.106 0.000 0.849 14 R CB 0.731 31.065 30.300 0.056 0.000 1.171 14 R HN 0.931 nan 8.270 nan 0.000 0.458 15 V N 1.290 121.303 119.914 0.165 0.000 2.555 15 V HA 0.872 4.992 4.120 0.001 0.000 0.302 15 V C 0.190 176.259 176.094 -0.043 0.000 1.038 15 V CA -0.946 61.402 62.300 0.080 0.000 0.887 15 V CB 1.892 33.722 31.823 0.012 0.000 0.991 15 V HN 1.103 nan 8.190 nan 0.000 0.434 16 A N 5.503 128.171 122.820 -0.253 0.000 2.318 16 A HA 0.885 5.206 4.320 0.001 0.000 0.324 16 A C -0.771 176.637 177.584 -0.293 0.000 1.170 16 A CA -0.515 51.233 52.037 -0.482 0.000 0.810 16 A CB 0.658 19.038 19.000 -1.033 0.000 1.198 16 A HN 0.759 nan 8.150 nan 0.000 0.484 17 I N 2.193 122.606 120.570 -0.261 0.000 2.378 17 I HA 0.374 4.545 4.170 0.001 0.000 0.291 17 I C 0.154 176.105 176.117 -0.276 0.000 0.992 17 I CA -0.348 60.808 61.300 -0.240 0.000 1.154 17 I CB 2.304 40.167 38.000 -0.228 0.000 1.315 17 I HN 0.713 nan 8.210 nan 0.000 0.448 18 T N 4.919 119.323 114.554 -0.250 0.000 2.770 18 T HA 0.666 5.017 4.350 0.001 0.000 0.283 18 T C -0.395 174.138 174.700 -0.279 0.000 0.988 18 T CA -0.577 61.376 62.100 -0.244 0.000 0.957 18 T CB 1.207 69.975 68.868 -0.166 0.000 0.930 18 T HN 0.291 nan 8.240 nan 0.000 0.443 19 I N 2.255 122.593 120.570 -0.387 0.000 2.530 19 I HA 0.598 4.768 4.170 0.001 0.000 0.297 19 I C 0.286 176.310 176.117 -0.155 0.000 1.011 19 I CA -1.410 59.651 61.300 -0.398 0.000 1.107 19 I CB 2.019 39.512 38.000 -0.845 0.000 1.285 19 I HN 0.865 nan 8.210 nan 0.000 0.436 20 A N 5.789 128.596 122.820 -0.021 0.000 2.301 20 A HA 0.360 4.681 4.320 0.001 0.000 0.298 20 A C 1.117 178.886 177.584 0.308 0.000 1.185 20 A CA -0.586 51.539 52.037 0.147 0.000 0.830 20 A CB 0.426 19.497 19.000 0.119 0.000 1.112 20 A HN 0.921 nan 8.150 nan 0.000 0.508 21 R N 2.458 123.213 120.500 0.425 0.000 2.153 21 R HA 0.017 4.358 4.340 0.001 0.000 0.218 21 R C 0.149 176.673 176.300 0.373 0.000 1.072 21 R CA 0.199 56.572 56.100 0.455 0.000 0.990 21 R CB -0.204 30.268 30.300 0.286 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.874 123.917 119.950 0.155 0.000 2.602 22 F HA 0.016 4.544 4.527 0.001 0.000 0.385 22 F C 0.145 176.024 175.800 0.131 0.000 1.063 22 F CA 0.148 58.222 58.000 0.122 0.000 1.233 22 F CB -0.120 38.947 39.000 0.112 0.000 1.067 22 F HN 0.307 nan 8.300 nan 0.000 0.564 23 N N 2.467 121.521 118.700 0.589 0.000 2.850 23 N HA -0.286 4.455 4.740 0.001 0.000 0.249 23 N C 1.417 177.086 175.510 0.264 0.000 1.060 23 N CA 1.222 54.430 53.050 0.263 0.000 0.825 23 N CB -1.335 37.160 38.487 0.014 0.000 1.132 23 N HN 0.855 nan 8.380 nan 0.000 0.564 24 Q N -0.733 119.247 119.800 0.300 0.000 2.248 24 Q HA -0.161 4.180 4.340 0.001 0.000 0.208 24 Q C 1.780 177.919 176.000 0.232 0.000 0.984 24 Q CA 1.534 57.504 55.803 0.278 0.000 0.875 24 Q CB -0.538 28.355 28.738 0.259 0.000 0.910 24 Q HN 0.477 nan 8.270 nan 0.000 0.433 25 F N 0.882 120.899 119.950 0.111 0.000 2.184 25 F HA -0.191 4.335 4.527 -0.001 0.000 0.301 25 F C 1.557 177.397 175.800 0.067 0.000 1.076 25 F CA 1.562 59.609 58.000 0.078 0.000 1.295 25 F CB 0.053 39.092 39.000 0.066 0.000 1.026 25 F HN 0.112 nan 8.300 nan 0.000 0.494 26 I N -0.613 120.126 120.570 0.283 0.000 2.729 26 I HA -0.172 3.998 4.170 0.001 0.000 0.256 26 I C 1.856 178.016 176.117 0.072 0.000 1.115 26 I CA 0.394 61.795 61.300 0.169 0.000 1.446 26 I CB -0.450 37.658 38.000 0.179 0.000 1.176 26 I HN -0.043 nan 8.210 nan 0.000 0.446 27 N N 1.158 119.917 118.700 0.098 0.000 2.272 27 N HA -0.199 4.542 4.740 0.001 0.000 0.185 27 N C 1.241 176.787 175.510 0.061 0.000 1.014 27 N CA 1.257 54.346 53.050 0.065 0.000 0.870 27 N CB -0.433 38.118 38.487 0.106 0.000 0.975 27 N HN 0.339 nan 8.380 nan 0.000 0.433 28 D N 0.024 120.478 120.400 0.091 0.000 2.097 28 D HA -0.095 4.546 4.640 0.001 0.000 0.195 28 D C 1.878 178.183 176.300 0.009 0.000 0.989 28 D CA 0.877 54.927 54.000 0.083 0.000 0.827 28 D CB -0.375 40.444 40.800 0.033 0.000 0.966 28 D HN 0.104 nan 8.370 nan 0.000 0.456 29 S N -0.279 115.401 115.700 -0.034 0.000 2.382 29 S HA -0.112 4.359 4.470 0.001 0.000 0.228 29 S C 1.914 176.496 174.600 -0.029 0.000 1.027 29 S CA 0.310 58.486 58.200 -0.040 0.000 0.991 29 S CB -0.218 62.951 63.200 -0.052 0.000 0.823 29 S HN 0.033 nan 8.310 nan 0.000 0.469 30 L N 1.316 122.523 121.223 -0.028 0.000 2.043 30 L HA -0.051 4.290 4.340 0.001 0.000 0.212 30 L C 2.208 179.041 176.870 -0.062 0.000 1.075 30 L CA 1.474 56.287 54.840 -0.045 0.000 0.752 30 L CB -1.069 40.958 42.059 -0.054 0.000 0.891 30 L HN 0.371 nan 8.230 nan 0.000 0.432 31 L N -0.453 120.732 121.223 -0.064 0.000 1.948 31 L HA -0.207 4.134 4.340 0.001 0.000 0.212 31 L C 2.188 179.029 176.870 -0.048 0.000 1.074 31 L CA 1.879 56.670 54.840 -0.081 0.000 0.753 31 L CB -1.265 40.749 42.059 -0.075 0.000 0.888 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 D N -0.151 120.236 120.400 -0.023 0.000 2.242 32 D HA -0.247 4.394 4.640 0.001 0.000 0.190 32 D C 2.038 178.325 176.300 -0.023 0.000 1.012 32 D CA 1.678 55.669 54.000 -0.016 0.000 0.875 32 D CB -0.815 39.977 40.800 -0.014 0.000 0.922 32 D HN 0.574 nan 8.370 nan 0.000 0.448 33 G N 0.592 109.375 108.800 -0.028 0.000 2.459 33 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 33 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 33 G C 1.747 176.628 174.900 -0.031 0.000 1.183 33 G CA 1.853 46.937 45.100 -0.027 0.000 0.776 33 G HN 0.467 nan 8.290 nan 0.000 0.552 34 A N 0.219 123.013 122.820 -0.044 0.000 1.851 34 A HA -0.006 4.315 4.320 0.001 0.000 0.216 34 A C 2.657 180.216 177.584 -0.042 0.000 1.195 34 A CA 2.475 54.482 52.037 -0.050 0.000 0.622 34 A CB -0.943 18.012 19.000 -0.075 0.000 0.831 34 A HN 0.396 nan 8.150 nan 0.000 0.444 35 V N 0.764 120.652 119.914 -0.043 0.000 2.231 35 V HA -0.356 3.765 4.120 0.001 0.000 0.248 35 V C 2.338 178.420 176.094 -0.019 0.000 1.054 35 V CA 2.754 65.035 62.300 -0.030 0.000 1.015 35 V CB -1.265 30.545 31.823 -0.023 0.000 0.638 35 V HN 0.784 nan 8.190 nan 0.000 0.444 36 D N 0.369 120.760 120.400 -0.016 0.000 2.106 36 D HA -0.227 4.414 4.640 0.001 0.000 0.191 36 D C 2.079 178.372 176.300 -0.011 0.000 0.997 36 D CA 1.922 55.915 54.000 -0.011 0.000 0.834 36 D CB -0.288 40.506 40.800 -0.010 0.000 0.956 36 D HN 0.404 nan 8.370 nan 0.000 0.448 37 A N 0.405 123.216 122.820 -0.015 0.000 1.870 37 A HA -0.237 4.083 4.320 0.001 0.000 0.219 37 A C 2.455 180.032 177.584 -0.011 0.000 1.224 37 A CA 2.021 54.050 52.037 -0.013 0.000 0.650 37 A CB -1.328 17.662 19.000 -0.017 0.000 0.836 37 A HN 0.429 nan 8.150 nan 0.000 0.454 38 L N -0.695 120.519 121.223 -0.015 0.000 1.965 38 L HA -0.304 4.037 4.340 0.001 0.000 0.226 38 L C 3.150 180.017 176.870 -0.005 0.000 1.083 38 L CA 2.635 57.468 54.840 -0.011 0.000 0.790 38 L CB -1.254 40.795 42.059 -0.016 0.000 0.898 38 L HN 0.774 nan 8.230 nan 0.000 0.439 39 T N -1.942 112.609 114.554 -0.005 0.000 2.612 39 T HA -0.292 4.059 4.350 0.001 0.000 0.259 39 T C 1.944 176.643 174.700 -0.001 0.000 1.065 39 T CA 1.386 63.486 62.100 -0.001 0.000 1.167 39 T CB -0.515 68.353 68.868 0.000 0.000 0.863 39 T HN 0.275 nan 8.240 nan 0.000 0.407 40 R N 0.340 120.839 120.500 -0.002 0.000 2.091 40 R HA -0.049 4.291 4.340 0.001 0.000 0.238 40 R C 2.272 178.571 176.300 -0.001 0.000 1.136 40 R CA 1.632 57.731 56.100 -0.001 0.000 0.959 40 R CB -0.240 30.059 30.300 -0.002 0.000 0.856 40 R HN 0.453 nan 8.270 nan 0.000 0.437 41 I N -0.629 119.940 120.570 -0.002 0.000 2.685 41 I HA 0.067 4.238 4.170 0.001 0.000 0.251 41 I C 2.252 178.368 176.117 -0.001 0.000 1.102 41 I CA 1.279 62.578 61.300 -0.002 0.000 1.442 41 I CB -1.241 36.757 38.000 -0.003 0.000 1.194 41 I HN 0.350 nan 8.210 nan 0.000 0.448 42 G N -0.312 108.487 108.800 -0.001 0.000 2.920 42 G HA2 -0.098 3.863 3.960 0.001 0.000 0.208 42 G HA3 -0.098 3.863 3.960 0.001 0.000 0.208 42 G C 0.837 175.738 174.900 0.002 0.000 1.159 42 G CA 0.157 45.257 45.100 -0.000 0.000 0.784 42 G HN 0.377 nan 8.290 nan 0.000 0.535 43 Q N -1.631 118.170 119.800 0.002 0.000 2.452 43 Q HA -0.166 4.175 4.340 0.001 0.000 0.248 43 Q C 0.434 176.437 176.000 0.005 0.000 0.874 43 Q CA 0.428 56.233 55.803 0.003 0.000 1.208 43 Q CB -2.182 26.558 28.738 0.003 0.000 1.569 43 Q HN 0.281 nan 8.270 nan 0.000 0.579 44 V N 1.327 121.244 119.914 0.005 0.000 2.585 44 V HA 0.076 4.197 4.120 0.001 0.000 0.296 44 V C 0.897 176.997 176.094 0.010 0.000 1.035 44 V CA -0.098 62.207 62.300 0.009 0.000 1.084 44 V CB 1.158 32.986 31.823 0.009 0.000 0.953 44 V HN 0.032 nan 8.190 nan 0.000 0.483 45 K N 4.711 125.118 120.400 0.012 0.000 2.379 45 K HA 0.061 4.382 4.320 0.001 0.000 0.284 45 K C 1.010 177.620 176.600 0.016 0.000 1.044 45 K CA -0.108 56.187 56.287 0.012 0.000 0.974 45 K CB 0.678 33.185 32.500 0.012 0.000 0.962 45 K HN 0.850 nan 8.250 nan 0.000 0.474 46 D N 2.484 122.893 120.400 0.015 0.000 2.358 46 D HA -0.119 4.522 4.640 0.001 0.000 0.241 46 D C 0.127 176.441 176.300 0.024 0.000 1.094 46 D CA 0.293 54.303 54.000 0.017 0.000 0.907 46 D CB 0.161 40.969 40.800 0.014 0.000 0.893 46 D HN 0.589 nan 8.370 nan 0.000 0.528 47 D N -0.384 120.032 120.400 0.026 0.000 2.398 47 D HA -0.029 4.612 4.640 0.001 0.000 0.210 47 D C 0.742 177.068 176.300 0.043 0.000 1.094 47 D CA -0.350 53.669 54.000 0.032 0.000 0.839 47 D CB -0.137 40.678 40.800 0.024 0.000 0.963 47 D HN -0.028 nan 8.370 nan 0.000 0.506 48 N N 0.684 119.411 118.700 0.044 0.000 2.299 48 N HA 0.171 4.912 4.740 0.001 0.000 0.187 48 N C 0.365 175.931 175.510 0.092 0.000 1.099 48 N CA 0.006 53.094 53.050 0.064 0.000 0.867 48 N CB 1.433 39.947 38.487 0.046 0.000 0.974 48 N HN 0.320 nan 8.380 nan 0.000 0.477 49 I N 1.526 122.132 120.570 0.060 0.000 2.325 49 I HA 0.076 4.247 4.170 0.001 0.000 0.291 49 I C 0.376 176.516 176.117 0.038 0.000 1.019 49 I CA -0.228 61.094 61.300 0.037 0.000 1.302 49 I CB 1.174 39.179 38.000 0.008 0.000 1.401 49 I HN -0.109 nan 8.210 nan 0.000 0.485 50 T N 4.297 118.860 114.554 0.015 0.000 2.841 50 T HA 0.660 5.011 4.350 0.001 0.000 0.283 50 T C -0.768 173.870 174.700 -0.104 0.000 1.000 50 T CA -0.640 61.459 62.100 -0.002 0.000 0.977 50 T CB 1.787 70.707 68.868 0.088 0.000 0.979 50 T HN 0.182 nan 8.240 nan 0.000 0.446 51 V N 4.177 124.046 119.914 -0.075 0.000 2.409 51 V HA 0.542 4.663 4.120 0.001 0.000 0.291 51 V C -0.465 175.549 176.094 -0.134 0.000 1.020 51 V CA -0.717 61.491 62.300 -0.153 0.000 0.848 51 V CB 1.779 33.520 31.823 -0.137 0.000 0.990 51 V HN 0.908 nan 8.190 nan 0.000 0.430 52 V N 4.361 124.145 119.914 -0.215 0.000 2.350 52 V HA 0.375 4.495 4.120 0.001 0.000 0.285 52 V C -0.818 175.187 176.094 -0.148 0.000 1.014 52 V CA -0.791 61.444 62.300 -0.108 0.000 0.831 52 V CB 1.244 33.016 31.823 -0.086 0.000 1.000 52 V HN 0.891 nan 8.190 nan 0.000 0.433 53 W N 5.074 126.367 121.300 -0.012 0.000 2.388 53 W HA 0.537 5.199 4.660 0.004 0.000 0.308 53 W C 0.278 176.802 176.519 0.009 0.000 1.263 53 W CA -0.449 56.896 57.345 0.001 0.000 1.286 53 W CB 1.103 30.568 29.460 0.008 0.000 1.294 53 W HN 0.531 nan 8.180 nan 0.000 0.493 54 V N 3.198 123.226 119.914 0.189 0.000 2.713 54 V HA 0.523 4.644 4.120 0.001 0.000 0.307 54 V C -1.485 174.727 176.094 0.197 0.000 1.052 54 V CA -2.354 60.039 62.300 0.154 0.000 0.967 54 V CB 1.599 33.472 31.823 0.084 0.000 1.019 54 V HN 0.307 nan 8.190 nan 0.000 0.459 55 P HA 0.038 nan 4.420 nan 0.000 0.210 55 P C 0.761 178.199 177.300 0.230 0.000 1.189 55 P CA 1.621 64.824 63.100 0.172 0.000 0.920 55 P CB -0.072 31.701 31.700 0.123 0.000 0.782 56 G N -1.836 107.104 108.800 0.233 0.000 2.488 56 G HA2 0.427 4.388 3.960 0.001 0.000 0.318 56 G HA3 0.427 4.388 3.960 0.001 0.000 0.318 56 G C 1.009 176.039 174.900 0.216 0.000 1.188 56 G CA 0.146 45.423 45.100 0.297 0.000 0.944 56 G HN 0.230 nan 8.290 nan 0.000 0.495 57 A N -0.253 122.678 122.820 0.186 0.000 2.066 57 A HA -0.019 4.301 4.320 0.001 0.000 0.218 57 A C 1.871 179.527 177.584 0.120 0.000 1.157 57 A CA 1.266 53.360 52.037 0.096 0.000 0.670 57 A CB -0.577 18.442 19.000 0.033 0.000 0.804 57 A HN 0.756 nan 8.150 nan 0.000 0.453 58 Y N 1.455 121.783 120.300 0.046 0.000 2.403 58 Y HA -0.165 4.386 4.550 0.001 0.000 0.291 58 Y C 1.905 177.826 175.900 0.035 0.000 1.143 58 Y CA 1.805 59.925 58.100 0.034 0.000 1.257 58 Y CB 0.143 38.635 38.460 0.053 0.000 0.984 58 Y HN 0.434 nan 8.280 nan 0.000 0.550 59 E N -0.180 120.050 120.200 0.050 0.000 2.318 59 E HA -0.082 4.268 4.350 0.001 0.000 0.193 59 E C 2.343 178.907 176.600 -0.060 0.000 0.998 59 E CA 0.434 56.819 56.400 -0.025 0.000 0.859 59 E CB -0.568 29.170 29.700 0.064 0.000 0.812 59 E HN 0.503 nan 8.360 nan 0.000 0.492 60 L N 1.074 122.271 121.223 -0.043 0.000 2.054 60 L HA -0.224 4.117 4.340 0.001 0.000 0.220 60 L C -0.449 176.379 176.870 -0.071 0.000 1.081 60 L CA 1.997 56.803 54.840 -0.057 0.000 0.780 60 L CB -1.916 40.107 42.059 -0.060 0.000 0.893 60 L HN 0.144 nan 8.230 nan 0.000 0.438 61 P HA -0.219 nan 4.420 nan 0.000 0.210 61 P C 2.006 179.262 177.300 -0.073 0.000 1.189 61 P CA 1.241 64.291 63.100 -0.083 0.000 0.920 61 P CB -0.032 31.596 31.700 -0.120 0.000 0.782 62 L N -1.014 120.155 121.223 -0.090 0.000 2.034 62 L HA -0.331 4.009 4.340 0.001 0.000 0.217 62 L C 2.197 179.046 176.870 -0.035 0.000 1.077 62 L CA 2.418 57.223 54.840 -0.057 0.000 0.769 62 L CB -1.093 40.933 42.059 -0.055 0.000 0.890 62 L HN -0.020 nan 8.230 nan 0.000 0.435 63 A N -0.542 122.256 122.820 -0.037 0.000 1.858 63 A HA -0.277 4.044 4.320 0.001 0.000 0.216 63 A C 2.325 179.884 177.584 -0.042 0.000 1.190 63 A CA 2.694 54.712 52.037 -0.031 0.000 0.617 63 A CB -1.141 17.839 19.000 -0.034 0.000 0.827 63 A HN 0.614 nan 8.150 nan 0.000 0.443 64 T N -1.786 112.735 114.554 -0.055 0.000 2.867 64 T HA -0.179 4.172 4.350 0.001 0.000 0.268 64 T C 1.729 176.412 174.700 -0.027 0.000 1.057 64 T CA 1.712 63.778 62.100 -0.057 0.000 1.136 64 T CB -0.376 68.455 68.868 -0.061 0.000 0.874 64 T HN 0.633 nan 8.240 nan 0.000 0.466 65 E N 1.409 121.596 120.200 -0.022 0.000 2.033 65 E HA -0.171 4.180 4.350 0.001 0.000 0.199 65 E C 2.537 179.142 176.600 0.009 0.000 1.011 65 E CA 1.354 57.749 56.400 -0.008 0.000 0.815 65 E CB -0.702 28.989 29.700 -0.015 0.000 0.755 65 E HN 0.629 nan 8.360 nan 0.000 0.451 66 A N 1.370 124.195 122.820 0.009 0.000 1.896 66 A HA -0.255 4.066 4.320 0.001 0.000 0.220 66 A C 2.318 179.937 177.584 0.058 0.000 1.206 66 A CA 2.068 54.122 52.037 0.028 0.000 0.647 66 A CB -1.094 17.921 19.000 0.025 0.000 0.828 66 A HN 0.405 nan 8.150 nan 0.000 0.455 67 L N -1.320 119.936 121.223 0.056 0.000 2.079 67 L HA -0.225 4.116 4.340 0.001 0.000 0.210 67 L C 3.089 180.071 176.870 0.187 0.000 1.081 67 L CA 1.225 56.142 54.840 0.127 0.000 0.752 67 L CB -0.699 41.328 42.059 -0.053 0.000 0.896 67 L HN 0.510 nan 8.230 nan 0.000 0.433 68 A N -0.229 122.646 122.820 0.091 0.000 1.872 68 A HA -0.128 4.193 4.320 0.001 0.000 0.214 68 A C 2.307 179.931 177.584 0.066 0.000 1.187 68 A CA 1.024 53.111 52.037 0.083 0.000 0.614 68 A CB -0.217 18.807 19.000 0.040 0.000 0.826 68 A HN 0.184 nan 8.150 nan 0.000 0.442 69 K N 0.417 120.845 120.400 0.047 0.000 2.152 69 K HA -0.133 4.187 4.320 0.001 0.000 0.206 69 K C 2.266 178.886 176.600 0.032 0.000 1.048 69 K CA 1.378 57.684 56.287 0.032 0.000 0.933 69 K CB -0.684 31.829 32.500 0.023 0.000 0.721 69 K HN 0.528 nan 8.250 nan 0.000 0.447 70 S N 0.131 115.863 115.700 0.053 0.000 2.420 70 S HA -0.168 4.303 4.470 0.001 0.000 0.237 70 S C 1.664 176.261 174.600 -0.005 0.000 1.023 70 S CA 2.070 60.291 58.200 0.036 0.000 0.991 70 S CB -0.443 62.806 63.200 0.081 0.000 0.792 70 S HN 0.551 nan 8.310 nan 0.000 0.488 71 G N 0.871 109.677 108.800 0.011 0.000 2.228 71 G HA2 -0.331 3.629 3.960 0.001 0.000 0.270 71 G HA3 -0.331 3.629 3.960 0.001 0.000 0.270 71 G C 0.959 175.804 174.900 -0.092 0.000 0.976 71 G CA 0.824 45.912 45.100 -0.020 0.000 0.636 71 G HN 0.540 nan 8.290 nan 0.000 0.542 72 K N -0.809 119.467 120.400 -0.207 0.000 2.283 72 K HA 0.031 4.352 4.320 0.001 0.000 0.202 72 K C 0.249 176.485 176.600 -0.607 0.000 1.048 72 K CA 0.933 56.932 56.287 -0.479 0.000 0.948 72 K CB -0.043 32.025 32.500 -0.720 0.000 0.742 72 K HN 0.573 nan 8.250 nan 0.000 0.458 73 Y N -0.364 119.932 120.300 -0.008 0.000 2.485 73 Y HA 0.176 4.727 4.550 0.002 0.000 0.345 73 Y C 0.868 176.762 175.900 -0.009 0.000 0.998 73 Y CA -1.055 57.039 58.100 -0.010 0.000 1.059 73 Y CB 1.272 39.724 38.460 -0.013 0.000 1.234 73 Y HN -0.139 nan 8.280 nan 0.000 0.461 74 D N 1.208 121.696 120.400 0.146 0.000 2.333 74 D HA 0.307 4.948 4.640 0.001 0.000 0.208 74 D C 0.035 176.375 176.300 0.066 0.000 0.984 74 D CA 0.776 54.821 54.000 0.075 0.000 0.873 74 D CB 0.552 41.382 40.800 0.050 0.000 0.935 74 D HN 0.549 nan 8.370 nan 0.000 0.521 75 A N -0.105 122.763 122.820 0.080 0.000 2.581 75 A HA 0.434 4.755 4.320 0.001 0.000 0.294 75 A C -1.557 176.027 177.584 0.000 0.000 1.035 75 A CA -0.627 51.431 52.037 0.035 0.000 0.684 75 A CB 1.088 20.099 19.000 0.018 0.000 1.282 75 A HN -0.112 nan 8.150 nan 0.000 0.417 76 V N 1.344 121.240 119.914 -0.031 0.000 2.448 76 V HA 0.545 4.666 4.120 0.001 0.000 0.295 76 V C -0.235 175.813 176.094 -0.076 0.000 1.025 76 V CA -0.668 61.579 62.300 -0.088 0.000 0.859 76 V CB 1.645 33.410 31.823 -0.097 0.000 0.988 76 V HN 0.786 nan 8.190 nan 0.000 0.431 77 V N 4.098 123.950 119.914 -0.103 0.000 2.383 77 V HA 0.649 4.770 4.120 0.001 0.000 0.275 77 V C 0.576 176.590 176.094 -0.133 0.000 1.036 77 V CA -0.369 61.871 62.300 -0.100 0.000 0.889 77 V CB 1.431 33.194 31.823 -0.100 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.619 129.363 122.820 -0.127 0.000 2.253 78 A HA 0.765 5.086 4.320 0.001 0.000 0.316 78 A C -0.887 176.571 177.584 -0.211 0.000 1.327 78 A CA -0.374 51.567 52.037 -0.159 0.000 0.917 78 A CB 0.211 19.136 19.000 -0.125 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.369 123.465 121.223 -0.211 0.000 2.307 79 L HA 0.866 5.207 4.340 0.001 0.000 0.284 79 L C 0.609 177.368 176.870 -0.185 0.000 1.023 79 L CA 0.227 54.942 54.840 -0.209 0.000 0.810 79 L CB 1.476 43.410 42.059 -0.207 0.000 1.231 79 L HN 0.937 nan 8.230 nan 0.000 0.423 80 G N 1.061 109.755 108.800 -0.175 0.000 2.466 80 G HA2 0.529 4.490 3.960 0.001 0.000 0.291 80 G HA3 0.529 4.490 3.960 0.001 0.000 0.291 80 G C -1.596 173.239 174.900 -0.109 0.000 1.460 80 G CA -0.441 44.590 45.100 -0.116 0.000 0.791 80 G HN 0.369 nan 8.290 nan 0.000 0.505 81 T N -0.110 114.404 114.554 -0.066 0.000 2.861 81 T HA 0.591 4.941 4.350 0.001 0.000 0.287 81 T C -0.876 173.783 174.700 -0.069 0.000 1.003 81 T CA -0.322 61.746 62.100 -0.053 0.000 0.977 81 T CB 1.774 70.630 68.868 -0.019 0.000 0.996 81 T HN 0.679 nan 8.240 nan 0.000 0.448 82 V N 5.256 125.158 119.914 -0.020 0.000 2.357 82 V HA 0.461 4.582 4.120 0.001 0.000 0.281 82 V C -0.255 175.954 176.094 0.193 0.000 1.015 82 V CA -0.732 61.580 62.300 0.020 0.000 0.827 82 V CB 0.892 32.692 31.823 -0.038 0.000 1.018 82 V HN 0.785 nan 8.190 nan 0.000 0.432 83 I N 3.814 124.453 120.570 0.115 0.000 2.396 83 I HA 0.457 4.628 4.170 0.001 0.000 0.292 83 I C 0.763 176.947 176.117 0.112 0.000 0.999 83 I CA -0.553 60.805 61.300 0.097 0.000 1.310 83 I CB 1.246 39.247 38.000 0.001 0.000 1.404 83 I HN 0.556 nan 8.210 nan 0.000 0.496 84 R N 4.075 124.470 120.500 -0.174 0.000 2.489 84 R HA 0.304 4.645 4.340 0.001 0.000 0.287 84 R C 0.202 176.415 176.300 -0.145 0.000 1.053 84 R CA 0.160 55.999 56.100 -0.435 0.000 1.036 84 R CB 0.602 30.343 30.300 -0.933 0.000 0.966 84 R HN 0.877 nan 8.270 nan 0.000 0.432 85 G N 1.436 110.221 108.800 -0.026 0.000 2.857 85 G HA2 0.312 4.273 3.960 0.001 0.000 0.217 85 G HA3 0.312 4.273 3.960 0.001 0.000 0.217 85 G C 0.585 175.481 174.900 -0.006 0.000 1.357 85 G CA -0.299 44.806 45.100 0.008 0.000 1.033 85 G HN 0.682 nan 8.290 nan 0.000 0.571 86 G N -1.200 107.609 108.800 0.015 0.000 2.511 86 G HA2 0.263 4.224 3.960 0.001 0.000 0.217 86 G HA3 0.263 4.224 3.960 0.001 0.000 0.217 86 G C 0.963 175.881 174.900 0.029 0.000 1.133 86 G CA 1.682 46.788 45.100 0.010 0.000 0.792 86 G HN 0.956 nan 8.290 nan 0.000 0.539 87 T N -3.818 110.774 114.554 0.064 0.000 2.938 87 T HA 0.630 4.981 4.350 0.001 0.000 0.285 87 T C 1.024 175.802 174.700 0.130 0.000 1.028 87 T CA 0.079 62.236 62.100 0.095 0.000 1.005 87 T CB 1.950 70.887 68.868 0.116 0.000 1.157 87 T HN 0.193 nan 8.240 nan 0.000 0.550 88 A N -0.490 122.412 122.820 0.137 0.000 2.276 88 A HA 0.100 4.420 4.320 0.001 0.000 0.212 88 A C 1.806 179.463 177.584 0.121 0.000 1.230 88 A CA 0.245 52.339 52.037 0.094 0.000 0.844 88 A CB -1.440 17.579 19.000 0.031 0.000 0.860 88 A HN 1.045 nan 8.150 nan 0.000 0.486 89 H N -0.685 118.474 119.070 0.148 0.000 2.352 89 H HA -0.238 4.319 4.556 0.001 0.000 0.299 89 H C 1.739 177.138 175.328 0.118 0.000 1.097 89 H CA 2.189 58.342 56.048 0.174 0.000 1.311 89 H CB -0.256 29.587 29.762 0.135 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.903 121.863 119.950 0.017 0.000 2.115 90 F HA -0.278 4.250 4.527 0.001 0.000 0.300 90 F C 2.443 178.151 175.800 -0.152 0.000 1.092 90 F CA 2.233 60.196 58.000 -0.061 0.000 1.245 90 F CB -0.300 38.682 39.000 -0.030 0.000 0.995 90 F HN 0.167 nan 8.300 nan 0.000 0.481 91 E N -0.557 119.491 120.200 -0.253 0.000 2.051 91 E HA -0.216 4.135 4.350 0.001 0.000 0.192 91 E C 1.953 178.243 176.600 -0.517 0.000 0.991 91 E CA 2.042 58.151 56.400 -0.485 0.000 0.799 91 E CB -0.492 28.842 29.700 -0.610 0.000 0.748 91 E HN 0.628 nan 8.360 nan 0.000 0.449 92 Y N -1.098 119.088 120.300 -0.189 0.000 2.337 92 Y HA -0.024 4.527 4.550 0.001 0.000 0.293 92 Y C 2.098 177.896 175.900 -0.170 0.000 1.123 92 Y CA 0.405 58.409 58.100 -0.160 0.000 1.201 92 Y CB -0.458 37.910 38.460 -0.153 0.000 1.011 92 Y HN -0.067 nan 8.280 nan 0.000 0.545 93 V N -0.039 119.764 119.914 -0.184 0.000 2.229 93 V HA -0.283 3.838 4.120 0.001 0.000 0.243 93 V C 2.566 178.626 176.094 -0.057 0.000 1.042 93 V CA 1.889 64.124 62.300 -0.108 0.000 1.000 93 V CB -1.402 30.285 31.823 -0.226 0.000 0.637 93 V HN 0.387 nan 8.190 nan 0.000 0.446 94 A N 0.389 123.055 122.820 -0.258 0.000 1.978 94 A HA -0.109 4.212 4.320 0.001 0.000 0.220 94 A C 2.304 179.830 177.584 -0.097 0.000 1.170 94 A CA 2.098 54.005 52.037 -0.218 0.000 0.636 94 A CB -1.197 17.498 19.000 -0.508 0.000 0.810 94 A HN 0.566 nan 8.150 nan 0.000 0.448 95 G N -0.542 108.187 108.800 -0.119 0.000 2.505 95 G HA2 0.080 4.040 3.960 0.001 0.000 0.214 95 G HA3 0.080 4.040 3.960 0.001 0.000 0.214 95 G C 1.545 176.460 174.900 0.025 0.000 1.237 95 G CA 0.988 46.061 45.100 -0.044 0.000 0.802 95 G HN 0.769 nan 8.290 nan 0.000 0.549 96 G N 0.570 109.430 108.800 0.099 0.000 2.564 96 G HA2 0.131 4.092 3.960 0.001 0.000 0.216 96 G HA3 0.131 4.092 3.960 0.001 0.000 0.216 96 G C 1.637 176.555 174.900 0.030 0.000 1.124 96 G CA 1.547 46.717 45.100 0.117 0.000 0.764 96 G HN 0.704 nan 8.290 nan 0.000 0.550 97 A N 0.211 123.065 122.820 0.057 0.000 1.920 97 A HA 0.245 4.566 4.320 0.001 0.000 0.209 97 A C 2.532 180.197 177.584 0.136 0.000 1.229 97 A CA 1.563 53.637 52.037 0.060 0.000 0.671 97 A CB -0.684 18.366 19.000 0.083 0.000 0.886 97 A HN 0.375 nan 8.150 nan 0.000 0.461 98 S N 0.580 116.368 115.700 0.147 0.000 2.359 98 S HA -0.233 4.237 4.470 0.001 0.000 0.224 98 S C 1.754 176.319 174.600 -0.058 0.000 1.035 98 S CA 2.112 60.321 58.200 0.015 0.000 1.018 98 S CB -0.643 62.419 63.200 -0.229 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.315 118.989 118.700 -0.043 0.000 2.207 99 N HA 0.087 4.828 4.740 0.001 0.000 0.182 99 N C 2.055 177.549 175.510 -0.028 0.000 1.020 99 N CA 0.736 53.759 53.050 -0.044 0.000 0.858 99 N CB -0.600 37.869 38.487 -0.030 0.000 0.991 99 N HN 0.489 nan 8.380 nan 0.000 0.427 100 G N 1.807 110.592 108.800 -0.025 0.000 2.514 100 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 100 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 100 G C 1.431 176.318 174.900 -0.022 0.000 1.198 100 G CA 0.706 45.782 45.100 -0.041 0.000 0.780 100 G HN 0.127 nan 8.290 nan 0.000 0.565 101 L N 0.712 121.941 121.223 0.009 0.000 2.012 101 L HA -0.123 4.218 4.340 0.001 0.000 0.210 101 L C 3.463 180.345 176.870 0.019 0.000 1.073 101 L CA 1.214 56.074 54.840 0.033 0.000 0.748 101 L CB -0.482 41.648 42.059 0.118 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.104 121.716 122.820 0.000 0.000 1.933 102 A HA -0.235 4.086 4.320 0.001 0.000 0.218 102 A C 2.531 180.103 177.584 -0.020 0.000 1.175 102 A CA 2.066 54.088 52.037 -0.024 0.000 0.628 102 A CB -0.661 18.299 19.000 -0.067 0.000 0.814 102 A HN 0.388 nan 8.150 nan 0.000 0.444 103 S N -0.613 115.074 115.700 -0.021 0.000 2.343 103 S HA -0.141 4.330 4.470 0.001 0.000 0.219 103 S C 1.943 176.536 174.600 -0.012 0.000 1.033 103 S CA 1.627 59.816 58.200 -0.018 0.000 1.014 103 S CB -0.612 62.576 63.200 -0.020 0.000 0.915 103 S HN 0.320 nan 8.310 nan 0.000 0.435 104 V N 2.509 122.416 119.914 -0.012 0.000 2.250 104 V HA -0.301 3.819 4.120 0.001 0.000 0.253 104 V C 2.848 178.941 176.094 -0.002 0.000 1.065 104 V CA 2.196 64.491 62.300 -0.008 0.000 1.039 104 V CB -1.484 30.333 31.823 -0.010 0.000 0.647 104 V HN 0.649 nan 8.190 nan 0.000 0.446 105 A N -0.889 121.931 122.820 -0.000 0.000 1.883 105 A HA -0.346 3.975 4.320 0.001 0.000 0.217 105 A C 2.270 179.854 177.584 -0.000 0.000 1.186 105 A CA 2.348 54.387 52.037 0.003 0.000 0.624 105 A CB -0.613 18.390 19.000 0.005 0.000 0.822 105 A HN 0.670 nan 8.150 nan 0.000 0.444 106 Q N -0.702 119.095 119.800 -0.005 0.000 2.119 106 Q HA -0.213 4.128 4.340 0.001 0.000 0.201 106 Q C 1.043 177.040 176.000 -0.004 0.000 0.972 106 Q CA 1.827 57.626 55.803 -0.006 0.000 0.847 106 Q CB -0.113 28.618 28.738 -0.011 0.000 0.903 106 Q HN 0.629 nan 8.270 nan 0.000 0.433 107 D N -0.132 120.265 120.400 -0.004 0.000 2.162 107 D HA -0.096 4.545 4.640 0.001 0.000 0.205 107 D C 2.025 178.326 176.300 0.001 0.000 0.964 107 D CA 1.516 55.515 54.000 -0.002 0.000 0.847 107 D CB -0.271 40.527 40.800 -0.003 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.468 115.234 115.700 0.004 0.000 2.489 108 S HA 0.152 4.623 4.470 0.001 0.000 0.228 108 S C 1.921 176.527 174.600 0.009 0.000 0.995 108 S CA 1.044 59.249 58.200 0.008 0.000 0.934 108 S CB -0.074 63.134 63.200 0.013 0.000 0.771 108 S HN 0.330 nan 8.310 nan 0.000 0.522 109 G N 0.464 109.268 108.800 0.006 0.000 2.196 109 G HA2 -0.271 3.690 3.960 0.001 0.000 0.268 109 G HA3 -0.271 3.690 3.960 0.001 0.000 0.268 109 G C 0.137 175.043 174.900 0.010 0.000 0.975 109 G CA 0.383 45.487 45.100 0.006 0.000 0.648 109 G HN 0.814 nan 8.290 nan 0.000 0.538 110 V N 1.920 121.843 119.914 0.015 0.000 2.530 110 V HA 0.403 4.524 4.120 0.001 0.000 0.282 110 V C -1.483 174.621 176.094 0.016 0.000 1.048 110 V CA -1.435 60.877 62.300 0.021 0.000 0.997 110 V CB 1.312 33.154 31.823 0.032 0.000 0.987 110 V HN 0.102 nan 8.190 nan 0.000 0.477 111 P HA 0.186 nan 4.420 nan 0.000 0.267 111 P C -0.817 176.489 177.300 0.010 0.000 1.205 111 P CA 0.079 63.186 63.100 0.012 0.000 0.765 111 P CB 0.565 32.272 31.700 0.012 0.000 0.828 112 V N 3.175 123.097 119.914 0.014 0.000 2.409 112 V HA 0.593 4.714 4.120 0.001 0.000 0.291 112 V C 0.239 176.355 176.094 0.037 0.000 1.020 112 V CA -0.915 61.394 62.300 0.015 0.000 0.848 112 V CB 1.523 33.357 31.823 0.020 0.000 0.990 112 V HN 0.593 nan 8.190 nan 0.000 0.430 113 A N 4.452 127.286 122.820 0.022 0.000 2.289 113 A HA 0.650 4.971 4.320 0.001 0.000 0.298 113 A C -0.633 176.992 177.584 0.067 0.000 1.208 113 A CA -0.282 51.779 52.037 0.040 0.000 0.845 113 A CB 0.089 19.090 19.000 0.001 0.000 1.125 113 A HN 0.791 nan 8.150 nan 0.000 0.517 114 F N 3.763 123.691 119.950 -0.036 0.000 2.567 114 F HA 0.464 4.992 4.527 0.002 0.000 0.352 114 F C 1.074 176.853 175.800 -0.034 0.000 1.229 114 F CA -0.308 57.670 58.000 -0.037 0.000 1.228 114 F CB 0.275 39.256 39.000 -0.032 0.000 1.568 114 F HN 0.511 nan 8.300 nan 0.000 0.634 115 G N 4.914 113.516 108.800 -0.329 0.000 4.198 115 G HA2 0.438 4.399 3.960 0.001 0.000 0.282 115 G HA3 0.438 4.399 3.960 0.001 0.000 0.282 115 G C -1.107 173.534 174.900 -0.433 0.000 1.262 115 G CA -0.279 44.649 45.100 -0.287 0.000 1.473 115 G HN 0.337 nan 8.290 nan 0.000 0.624 116 V N 1.752 121.190 119.914 -0.792 0.000 2.350 116 V HA 0.364 4.485 4.120 0.001 0.000 0.285 116 V C 0.375 176.272 176.094 -0.328 0.000 1.014 116 V CA -0.971 60.946 62.300 -0.637 0.000 0.831 116 V CB 1.450 32.728 31.823 -0.908 0.000 1.000 116 V HN 0.288 nan 8.190 nan 0.000 0.433 117 L N 4.626 125.760 121.223 -0.148 0.000 2.453 117 L HA 0.408 4.749 4.340 0.001 0.000 0.272 117 L C 0.509 177.399 176.870 0.033 0.000 1.182 117 L CA 0.258 55.082 54.840 -0.027 0.000 0.858 117 L CB 0.987 43.041 42.059 -0.009 0.000 1.120 117 L HN 0.825 nan 8.230 nan 0.000 0.474 118 T N -1.462 113.159 114.554 0.113 0.000 3.226 118 T HA 0.359 4.710 4.350 0.001 0.000 0.378 118 T C -0.066 174.783 174.700 0.248 0.000 1.380 118 T CA -0.844 61.390 62.100 0.223 0.000 1.396 118 T CB 0.674 69.675 68.868 0.222 0.000 1.044 118 T HN 0.678 nan 8.240 nan 0.000 0.586 119 T N -0.751 113.915 114.554 0.186 0.000 2.922 119 T HA 0.578 4.929 4.350 0.001 0.000 0.281 119 T C 0.549 175.216 174.700 -0.055 0.000 1.005 119 T CA -0.834 61.303 62.100 0.062 0.000 0.982 119 T CB 1.862 70.750 68.868 0.032 0.000 1.158 119 T HN 0.147 nan 8.240 nan 0.000 0.566 120 E N 0.266 120.407 120.200 -0.098 0.000 2.307 120 E HA 0.176 4.527 4.350 0.001 0.000 0.195 120 E C 0.827 177.355 176.600 -0.120 0.000 0.975 120 E CA 0.365 56.660 56.400 -0.176 0.000 0.878 120 E CB 0.368 29.985 29.700 -0.137 0.000 0.845 120 E HN 0.771 nan 8.360 nan 0.000 0.488 121 S N -0.712 114.949 115.700 -0.066 0.000 2.618 121 S HA 0.384 4.855 4.470 0.001 0.000 0.277 121 S C 0.724 175.309 174.600 -0.025 0.000 1.138 121 S CA -0.702 57.470 58.200 -0.046 0.000 0.844 121 S CB 0.992 64.169 63.200 -0.038 0.000 1.127 121 S HN -0.146 nan 8.310 nan 0.000 0.474 122 I N 1.154 121.709 120.570 -0.024 0.000 2.286 122 I HA -0.043 4.128 4.170 0.001 0.000 0.248 122 I C 2.635 178.753 176.117 0.001 0.000 1.115 122 I CA 1.666 62.958 61.300 -0.015 0.000 1.392 122 I CB -0.853 37.124 38.000 -0.039 0.000 1.065 122 I HN 0.950 nan 8.210 nan 0.000 0.418 123 E N 1.258 121.454 120.200 -0.006 0.000 2.065 123 E HA -0.299 4.052 4.350 0.001 0.000 0.201 123 E C 2.153 178.761 176.600 0.013 0.000 1.016 123 E CA 1.959 58.361 56.400 0.004 0.000 0.818 123 E CB -0.304 29.394 29.700 -0.004 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N -0.419 119.385 119.800 0.006 0.000 2.079 124 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 124 Q C 2.282 178.296 176.000 0.022 0.000 0.974 124 Q CA 1.367 57.177 55.803 0.011 0.000 0.840 124 Q CB -0.264 28.477 28.738 0.005 0.000 0.898 124 Q HN 0.448 nan 8.270 nan 0.000 0.430 125 A N 1.363 124.199 122.820 0.027 0.000 1.883 125 A HA -0.196 4.125 4.320 0.001 0.000 0.217 125 A C 2.019 179.632 177.584 0.049 0.000 1.186 125 A CA 1.313 53.372 52.037 0.038 0.000 0.624 125 A CB -0.667 18.358 19.000 0.042 0.000 0.822 125 A HN 0.307 nan 8.150 nan 0.000 0.444 126 I N -0.067 120.540 120.570 0.062 0.000 2.335 126 I HA -0.235 3.936 4.170 0.001 0.000 0.251 126 I C 2.149 178.295 176.117 0.049 0.000 1.129 126 I CA 1.577 62.923 61.300 0.077 0.000 1.402 126 I CB -1.563 36.491 38.000 0.089 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.820 121.041 120.200 0.036 0.000 2.204 127 E HA -0.145 4.206 4.350 0.001 0.000 0.194 127 E C 1.931 178.544 176.600 0.022 0.000 0.989 127 E CA 0.756 57.172 56.400 0.026 0.000 0.824 127 E CB 0.035 29.747 29.700 0.020 0.000 0.756 127 E HN 0.478 nan 8.360 nan 0.000 0.477 128 R N -0.499 120.015 120.500 0.023 0.000 2.362 128 R HA 0.224 4.565 4.340 0.001 0.000 0.227 128 R C 0.804 177.111 176.300 0.010 0.000 0.905 128 R CA 0.215 56.324 56.100 0.016 0.000 1.067 128 R CB 0.867 31.177 30.300 0.017 0.000 1.078 128 R HN -0.075 nan 8.270 nan 0.000 0.516 129 A N 0.564 123.394 122.820 0.017 0.000 2.708 129 A HA 0.461 4.782 4.320 0.001 0.000 0.293 129 A C 0.737 178.324 177.584 0.004 0.000 1.303 129 A CA 0.165 52.208 52.037 0.010 0.000 0.949 129 A CB 0.126 19.140 19.000 0.025 0.000 1.121 129 A HN 0.287 nan 8.150 nan 0.000 0.542 130 G N -0.631 108.172 108.800 0.005 0.000 2.247 130 G HA2 0.007 3.968 3.960 0.001 0.000 0.111 130 G HA3 0.007 3.968 3.960 0.001 0.000 0.111 130 G C 0.222 175.126 174.900 0.006 0.000 1.045 130 G CA 0.558 45.659 45.100 0.001 0.000 0.715 130 G HN 1.344 nan 8.290 nan 0.000 0.485 131 T N -3.144 111.417 114.554 0.011 0.000 2.442 131 T HA 0.502 4.853 4.350 0.001 0.000 0.196 131 T C 1.578 176.284 174.700 0.011 0.000 0.744 131 T CA 0.662 62.770 62.100 0.013 0.000 1.320 131 T CB 0.397 69.277 68.868 0.019 0.000 1.899 131 T HN 0.063 nan 8.240 nan 0.000 0.464 132 K N 1.459 121.866 120.400 0.012 0.000 2.052 132 K HA -0.051 4.270 4.320 0.001 0.000 0.215 132 K C 1.840 178.446 176.600 0.010 0.000 1.053 132 K CA 1.812 58.105 56.287 0.010 0.000 0.934 132 K CB -0.614 31.893 32.500 0.011 0.000 0.717 132 K HN 0.597 nan 8.250 nan 0.000 0.450 133 A N 1.099 123.925 122.820 0.011 0.000 2.797 133 A HA 0.418 4.738 4.320 0.001 0.000 0.287 133 A C 0.691 178.280 177.584 0.009 0.000 1.369 133 A CA 0.348 52.391 52.037 0.011 0.000 0.968 133 A CB -0.710 18.297 19.000 0.013 0.000 1.069 133 A HN 0.447 nan 8.150 nan 0.000 0.571 134 G N 0.394 109.198 108.800 0.007 0.000 2.569 134 G HA2 -0.249 3.712 3.960 0.001 0.000 0.259 134 G HA3 -0.249 3.712 3.960 0.001 0.000 0.259 134 G C -0.228 174.673 174.900 0.002 0.000 1.263 134 G CA 0.043 45.145 45.100 0.004 0.000 0.928 134 G HN 0.841 nan 8.290 nan 0.000 0.572 135 N N 0.433 119.131 118.700 -0.003 0.000 2.617 135 N HA 0.264 5.005 4.740 0.001 0.000 0.263 135 N C 1.118 176.619 175.510 -0.015 0.000 1.074 135 N CA -0.468 52.577 53.050 -0.009 0.000 0.841 135 N CB 1.123 39.602 38.487 -0.012 0.000 1.221 135 N HN 0.563 nan 8.380 nan 0.000 0.529 136 K N 1.025 121.415 120.400 -0.016 0.000 2.286 136 K HA -0.106 4.215 4.320 0.001 0.000 0.203 136 K C 1.480 178.055 176.600 -0.042 0.000 1.045 136 K CA 1.224 57.497 56.287 -0.023 0.000 0.935 136 K CB 0.079 32.563 32.500 -0.027 0.000 0.737 136 K HN 0.606 nan 8.250 nan 0.000 0.460 137 G N 1.143 109.915 108.800 -0.048 0.000 2.484 137 G HA2 -0.266 3.695 3.960 0.001 0.000 0.215 137 G HA3 -0.266 3.695 3.960 0.001 0.000 0.215 137 G C 1.614 176.484 174.900 -0.049 0.000 1.219 137 G CA 1.053 46.116 45.100 -0.061 0.000 0.791 137 G HN 0.364 nan 8.290 nan 0.000 0.550 138 A N 0.504 123.303 122.820 -0.035 0.000 1.978 138 A HA -0.065 4.256 4.320 0.001 0.000 0.220 138 A C 2.179 179.750 177.584 -0.021 0.000 1.170 138 A CA 2.134 54.155 52.037 -0.027 0.000 0.636 138 A CB -0.458 18.530 19.000 -0.019 0.000 0.810 138 A HN 0.548 nan 8.150 nan 0.000 0.448 139 E N -0.140 120.049 120.200 -0.018 0.000 2.072 139 E HA -0.087 4.263 4.350 0.001 0.000 0.191 139 E C 2.097 178.691 176.600 -0.009 0.000 0.985 139 E CA 0.954 57.348 56.400 -0.009 0.000 0.801 139 E CB -0.249 29.450 29.700 -0.002 0.000 0.750 139 E HN 0.525 nan 8.360 nan 0.000 0.452 140 A N 1.184 123.992 122.820 -0.020 0.000 1.930 140 A HA -0.022 4.299 4.320 0.001 0.000 0.217 140 A C 2.371 179.940 177.584 -0.024 0.000 1.175 140 A CA 1.552 53.577 52.037 -0.021 0.000 0.627 140 A CB -0.634 18.337 19.000 -0.048 0.000 0.815 140 A HN 0.411 nan 8.150 nan 0.000 0.443 141 A N -0.520 122.280 122.820 -0.033 0.000 1.877 141 A HA -0.021 4.300 4.320 0.001 0.000 0.216 141 A C 2.019 179.592 177.584 -0.018 0.000 1.186 141 A CA 1.717 53.735 52.037 -0.032 0.000 0.620 141 A CB -0.535 18.443 19.000 -0.036 0.000 0.822 141 A HN 0.388 nan 8.150 nan 0.000 0.443 142 L N 0.417 121.632 121.223 -0.013 0.000 2.017 142 L HA -0.131 4.210 4.340 0.001 0.000 0.208 142 L C 2.998 179.866 176.870 -0.002 0.000 1.073 142 L CA 2.586 57.422 54.840 -0.007 0.000 0.745 142 L CB -1.312 40.745 42.059 -0.005 0.000 0.894 142 L HN 0.656 nan 8.230 nan 0.000 0.432 143 T N -3.567 110.988 114.554 0.001 0.000 2.881 143 T HA -0.132 4.219 4.350 0.001 0.000 0.270 143 T C 1.891 176.594 174.700 0.005 0.000 1.068 143 T CA 0.957 63.060 62.100 0.006 0.000 1.131 143 T CB -0.511 68.365 68.868 0.014 0.000 0.871 143 T HN 0.251 nan 8.240 nan 0.000 0.479 144 A N 2.238 125.058 122.820 -0.000 0.000 1.845 144 A HA 0.125 4.446 4.320 0.001 0.000 0.215 144 A C 2.436 180.021 177.584 0.002 0.000 1.195 144 A CA 1.506 53.543 52.037 -0.001 0.000 0.616 144 A CB -1.024 17.969 19.000 -0.012 0.000 0.832 144 A HN 0.517 nan 8.150 nan 0.000 0.443 145 L N -0.801 120.422 121.223 -0.000 0.000 1.990 145 L HA -0.281 4.060 4.340 0.001 0.000 0.213 145 L C 2.736 179.608 176.870 0.004 0.000 1.072 145 L CA 2.173 57.014 54.840 0.002 0.000 0.755 145 L CB -0.755 41.304 42.059 0.001 0.000 0.889 145 L HN 0.618 nan 8.230 nan 0.000 0.432 146 E N -0.196 120.005 120.200 0.003 0.000 2.097 146 E HA -0.278 4.072 4.350 0.001 0.000 0.196 146 E C 2.374 178.977 176.600 0.004 0.000 1.000 146 E CA 1.428 57.830 56.400 0.003 0.000 0.804 146 E CB 0.052 29.754 29.700 0.003 0.000 0.740 146 E HN 0.288 nan 8.360 nan 0.000 0.454 147 M N 0.433 120.036 119.600 0.005 0.000 2.080 147 M HA -0.189 4.292 4.480 0.001 0.000 0.260 147 M C 2.365 178.669 176.300 0.006 0.000 1.068 147 M CA 1.321 56.624 55.300 0.006 0.000 1.109 147 M CB -0.910 31.695 32.600 0.007 0.000 1.342 147 M HN 0.261 nan 8.290 nan 0.000 0.405 148 I N 0.575 121.150 120.570 0.008 0.000 2.113 148 I HA -0.399 3.772 4.170 0.001 0.000 0.242 148 I C 1.999 178.120 176.117 0.007 0.000 1.064 148 I CA 1.502 62.807 61.300 0.009 0.000 1.320 148 I CB -0.680 37.326 38.000 0.011 0.000 1.028 148 I HN 0.345 nan 8.210 nan 0.000 0.406 149 N N 0.342 119.045 118.700 0.005 0.000 2.142 149 N HA -0.103 4.638 4.740 0.001 0.000 0.186 149 N C 1.874 177.386 175.510 0.003 0.000 1.023 149 N CA 1.030 54.083 53.050 0.004 0.000 0.852 149 N CB -0.664 37.825 38.487 0.003 0.000 0.998 149 N HN 0.144 nan 8.380 nan 0.000 0.424 150 V N 1.661 121.577 119.914 0.003 0.000 2.282 150 V HA -0.223 3.898 4.120 0.001 0.000 0.249 150 V C 2.336 178.431 176.094 0.002 0.000 1.057 150 V CA 1.392 63.693 62.300 0.002 0.000 1.032 150 V CB -0.592 31.233 31.823 0.002 0.000 0.645 150 V HN 0.246 nan 8.190 nan 0.000 0.447 151 L N -0.396 120.829 121.223 0.003 0.000 1.988 151 L HA -0.200 4.141 4.340 0.001 0.000 0.207 151 L C 2.610 179.481 176.870 0.003 0.000 1.071 151 L CA 2.112 56.954 54.840 0.003 0.000 0.744 151 L CB -0.704 41.358 42.059 0.004 0.000 0.893 151 L HN 0.273 nan 8.230 nan 0.000 0.433 152 K N 0.648 121.050 120.400 0.003 0.000 2.189 152 K HA -0.234 4.087 4.320 0.001 0.000 0.207 152 K C 1.375 177.975 176.600 0.001 0.000 1.046 152 K CA 1.559 57.848 56.287 0.002 0.000 0.928 152 K CB -0.132 32.370 32.500 0.003 0.000 0.720 152 K HN 0.330 nan 8.250 nan 0.000 0.458 153 A N 1.187 124.008 122.820 0.001 0.000 2.324 153 A HA 0.251 4.572 4.320 0.001 0.000 0.240 153 A C 0.085 177.669 177.584 0.000 0.000 1.347 153 A CA -0.043 51.995 52.037 0.001 0.000 1.036 153 A CB -0.801 18.200 19.000 0.001 0.000 0.917 153 A HN 0.382 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 4.171 4.170 0.001 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