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_n 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 5.055 123.755 118.700 -0.001 0.000 2.509 2 N HA 0.806 5.546 4.740 0.001 0.000 0.287 2 N C -1.320 174.189 175.510 -0.001 0.000 1.121 2 N CA -0.684 52.366 53.050 -0.001 0.000 0.977 2 N CB 1.585 40.072 38.487 -0.001 0.000 1.167 2 N HN 0.632 nan 8.380 nan 0.000 0.476 3 I N 0.970 121.539 120.570 -0.000 0.000 2.730 3 I HA 0.355 4.525 4.170 0.001 0.000 0.298 3 I C -0.701 175.416 176.117 -0.000 0.000 1.089 3 I CA -1.004 60.296 61.300 -0.000 0.000 1.041 3 I CB 2.197 40.197 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.309 125.879 120.570 -0.000 0.000 2.390 4 I HA 0.342 4.513 4.170 0.001 0.000 0.283 4 I C -0.608 175.509 176.117 0.000 0.000 1.016 4 I CA -0.675 60.625 61.300 0.000 0.000 1.151 4 I CB 1.043 39.043 38.000 0.000 0.000 1.293 4 I HN 0.375 nan 8.210 nan 0.000 0.458 5 K N 5.595 125.995 120.400 0.001 0.000 2.274 5 K HA 0.765 5.085 4.320 0.001 0.000 0.262 5 K C -0.477 176.123 176.600 0.001 0.000 0.961 5 K CA -0.522 55.766 56.287 0.001 0.000 0.833 5 K CB 2.841 35.341 32.500 0.001 0.000 1.102 5 K HN 0.627 nan 8.250 nan 0.000 0.436 6 A N 2.797 125.617 122.820 0.001 0.000 2.256 6 A HA 0.365 4.686 4.320 0.001 0.000 0.318 6 A C -0.407 177.178 177.584 0.002 0.000 1.103 6 A CA -0.701 51.337 52.037 0.002 0.000 0.860 6 A CB 0.690 19.692 19.000 0.002 0.000 1.182 6 A HN 0.870 nan 8.150 nan 0.000 0.501 7 N N -0.663 118.038 118.700 0.002 0.000 2.362 7 N HA 0.362 5.102 4.740 0.001 0.000 0.299 7 N C 0.682 176.193 175.510 0.002 0.000 1.170 7 N CA -0.088 52.963 53.050 0.002 0.000 0.825 7 N CB 1.993 40.481 38.487 0.002 0.000 1.299 7 N HN 0.467 nan 8.380 nan 0.000 0.502 8 V N -0.381 119.534 119.914 0.002 0.000 3.129 8 V HA 0.323 4.444 4.120 0.001 0.000 0.259 8 V C 0.975 177.069 176.094 0.001 0.000 1.116 8 V CA 0.318 62.619 62.300 0.001 0.000 1.127 8 V CB -0.849 30.974 31.823 0.000 0.000 0.742 8 V HN 0.599 nan 8.190 nan 0.000 0.474 9 A N 0.694 123.515 122.820 0.002 0.000 2.450 9 A HA 0.754 5.074 4.320 0.001 0.000 0.255 9 A C 0.426 178.012 177.584 0.003 0.000 1.096 9 A CA 0.513 52.551 52.037 0.002 0.000 0.778 9 A CB -0.085 18.916 19.000 0.002 0.000 1.031 9 A HN 1.766 nan 8.150 nan 0.000 0.494 10 A N 4.667 127.489 122.820 0.004 0.000 2.913 10 A HA 0.567 4.888 4.320 0.001 0.000 0.284 10 A C -2.091 175.497 177.584 0.007 0.000 1.273 10 A CA -0.438 51.603 52.037 0.005 0.000 0.899 10 A CB 0.556 19.559 19.000 0.007 0.000 1.444 10 A HN 0.513 nan 8.150 nan 0.000 0.586 11 P HA -0.046 nan 4.420 nan 0.000 0.218 11 P C 0.268 177.573 177.300 0.008 0.000 1.152 11 P CA 1.104 64.208 63.100 0.006 0.000 0.826 11 P CB 0.249 31.952 31.700 0.005 0.000 0.790 12 D N 0.052 120.456 120.400 0.006 0.000 2.332 12 D HA 0.177 4.818 4.640 0.001 0.000 0.244 12 D C 0.807 177.112 176.300 0.008 0.000 1.136 12 D CA 0.237 54.240 54.000 0.005 0.000 0.884 12 D CB -0.149 40.652 40.800 0.002 0.000 0.906 12 D HN 0.169 nan 8.370 nan 0.000 0.520 13 A N 0.262 123.090 122.820 0.014 0.000 2.293 13 A HA 0.741 5.062 4.320 0.001 0.000 0.302 13 A C 0.567 178.173 177.584 0.036 0.000 1.119 13 A CA -0.513 51.538 52.037 0.023 0.000 0.823 13 A CB 0.656 19.670 19.000 0.024 0.000 1.097 13 A HN 0.200 nan 8.150 nan 0.000 0.491 14 R N 0.843 121.377 120.500 0.056 0.000 2.409 14 R HA 0.638 4.978 4.340 0.001 0.000 0.313 14 R C -1.287 175.131 176.300 0.197 0.000 0.953 14 R CA -0.428 55.736 56.100 0.106 0.000 0.849 14 R CB 0.792 31.127 30.300 0.059 0.000 1.171 14 R HN 0.960 nan 8.270 nan 0.000 0.458 15 V N 1.221 121.236 119.914 0.168 0.000 2.628 15 V HA 0.879 4.999 4.120 0.001 0.000 0.306 15 V C 0.195 176.267 176.094 -0.038 0.000 1.045 15 V CA -0.951 61.401 62.300 0.086 0.000 0.905 15 V CB 1.919 33.751 31.823 0.015 0.000 0.997 15 V HN 1.121 nan 8.190 nan 0.000 0.436 16 A N 5.297 127.960 122.820 -0.261 0.000 2.330 16 A HA 0.881 5.201 4.320 0.001 0.000 0.327 16 A C -0.761 176.645 177.584 -0.296 0.000 1.155 16 A CA -0.520 51.221 52.037 -0.493 0.000 0.803 16 A CB 0.657 19.022 19.000 -1.058 0.000 1.208 16 A HN 0.758 nan 8.150 nan 0.000 0.477 17 I N 2.300 122.712 120.570 -0.263 0.000 2.378 17 I HA 0.351 4.521 4.170 0.001 0.000 0.291 17 I C 0.129 176.081 176.117 -0.275 0.000 0.992 17 I CA -0.347 60.810 61.300 -0.239 0.000 1.154 17 I CB 2.250 40.114 38.000 -0.226 0.000 1.315 17 I HN 0.725 nan 8.210 nan 0.000 0.448 18 T N 5.010 119.415 114.554 -0.249 0.000 2.758 18 T HA 0.672 5.022 4.350 0.001 0.000 0.285 18 T C -0.371 174.161 174.700 -0.281 0.000 0.981 18 T CA -0.586 61.367 62.100 -0.245 0.000 0.965 18 T CB 1.383 70.149 68.868 -0.169 0.000 0.927 18 T HN 0.293 nan 8.240 nan 0.000 0.448 19 I N 2.111 122.449 120.570 -0.387 0.000 2.569 19 I HA 0.592 4.762 4.170 0.001 0.000 0.296 19 I C 0.230 176.248 176.117 -0.165 0.000 1.028 19 I CA -1.440 59.620 61.300 -0.400 0.000 1.082 19 I CB 2.049 39.544 38.000 -0.842 0.000 1.264 19 I HN 0.869 nan 8.210 nan 0.000 0.429 20 A N 5.709 128.512 122.820 -0.029 0.000 2.328 20 A HA 0.353 4.673 4.320 0.001 0.000 0.284 20 A C 1.119 178.887 177.584 0.306 0.000 1.160 20 A CA -0.571 51.551 52.037 0.142 0.000 0.818 20 A CB 0.401 19.472 19.000 0.117 0.000 1.087 20 A HN 0.923 nan 8.150 nan 0.000 0.504 21 R N 2.450 123.205 120.500 0.426 0.000 2.153 21 R HA 0.015 4.355 4.340 0.001 0.000 0.218 21 R C 0.083 176.605 176.300 0.369 0.000 1.072 21 R CA 0.215 56.589 56.100 0.457 0.000 0.990 21 R CB -0.175 30.302 30.300 0.295 0.000 0.889 21 R HN 0.460 nan 8.270 nan 0.000 0.452 22 F N 3.868 123.911 119.950 0.156 0.000 2.602 22 F HA 0.045 4.572 4.527 0.000 0.000 0.385 22 F C 0.086 175.964 175.800 0.130 0.000 1.063 22 F CA 0.059 58.133 58.000 0.123 0.000 1.233 22 F CB -0.118 38.949 39.000 0.112 0.000 1.067 22 F HN 0.293 nan 8.300 nan 0.000 0.564 23 N N 2.617 121.679 118.700 0.603 0.000 2.882 23 N HA -0.275 4.465 4.740 0.001 0.000 0.249 23 N C 1.362 177.034 175.510 0.269 0.000 1.079 23 N CA 1.194 54.411 53.050 0.278 0.000 0.800 23 N CB -1.358 37.150 38.487 0.036 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.831 119.149 119.800 0.301 0.000 2.234 24 Q HA -0.135 4.205 4.340 0.001 0.000 0.206 24 Q C 1.783 177.919 176.000 0.227 0.000 0.980 24 Q CA 1.413 57.381 55.803 0.275 0.000 0.869 24 Q CB -0.488 28.401 28.738 0.252 0.000 0.912 24 Q HN 0.466 nan 8.270 nan 0.000 0.436 25 F N 0.966 120.982 119.950 0.110 0.000 2.147 25 F HA -0.199 4.328 4.527 0.001 0.000 0.301 25 F C 1.569 177.409 175.800 0.067 0.000 1.084 25 F CA 1.629 59.675 58.000 0.078 0.000 1.268 25 F CB 0.051 39.091 39.000 0.067 0.000 1.009 25 F HN 0.107 nan 8.300 nan 0.000 0.486 26 I N -0.622 120.114 120.570 0.277 0.000 2.556 26 I HA -0.172 3.999 4.170 0.001 0.000 0.251 26 I C 1.868 178.026 176.117 0.067 0.000 1.105 26 I CA 0.399 61.794 61.300 0.159 0.000 1.436 26 I CB -0.460 37.646 38.000 0.177 0.000 1.139 26 I HN -0.028 nan 8.210 nan 0.000 0.438 27 N N 1.115 119.872 118.700 0.096 0.000 2.272 27 N HA -0.196 4.544 4.740 0.001 0.000 0.185 27 N C 1.281 176.827 175.510 0.060 0.000 1.014 27 N CA 1.260 54.349 53.050 0.064 0.000 0.870 27 N CB -0.423 38.127 38.487 0.105 0.000 0.975 27 N HN 0.325 nan 8.380 nan 0.000 0.433 28 D N 0.124 120.579 120.400 0.091 0.000 2.092 28 D HA -0.108 4.533 4.640 0.001 0.000 0.193 28 D C 1.879 178.185 176.300 0.009 0.000 0.994 28 D CA 0.930 54.980 54.000 0.083 0.000 0.828 28 D CB -0.420 40.398 40.800 0.030 0.000 0.963 28 D HN 0.097 nan 8.370 nan 0.000 0.450 29 S N -0.310 115.369 115.700 -0.036 0.000 2.382 29 S HA -0.126 4.345 4.470 0.001 0.000 0.228 29 S C 1.925 176.507 174.600 -0.030 0.000 1.027 29 S CA 0.356 58.532 58.200 -0.041 0.000 0.991 29 S CB -0.258 62.910 63.200 -0.054 0.000 0.823 29 S HN 0.045 nan 8.310 nan 0.000 0.469 30 L N 1.271 122.477 121.223 -0.028 0.000 2.013 30 L HA -0.069 4.271 4.340 0.001 0.000 0.212 30 L C 2.205 179.038 176.870 -0.061 0.000 1.073 30 L CA 1.515 56.328 54.840 -0.045 0.000 0.753 30 L CB -1.069 40.958 42.059 -0.054 0.000 0.890 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 L N -0.460 120.725 121.223 -0.062 0.000 1.948 31 L HA -0.209 4.132 4.340 0.001 0.000 0.212 31 L C 2.199 179.041 176.870 -0.047 0.000 1.074 31 L CA 1.890 56.683 54.840 -0.078 0.000 0.753 31 L CB -1.288 40.728 42.059 -0.072 0.000 0.888 31 L HN 0.300 nan 8.230 nan 0.000 0.432 32 D N -0.168 120.219 120.400 -0.021 0.000 2.242 32 D HA -0.254 4.387 4.640 0.001 0.000 0.190 32 D C 2.026 178.312 176.300 -0.022 0.000 1.012 32 D CA 1.716 55.707 54.000 -0.015 0.000 0.875 32 D CB -0.843 39.949 40.800 -0.013 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.593 109.377 108.800 -0.027 0.000 2.459 33 G HA2 -0.165 3.795 3.960 0.001 0.000 0.217 33 G HA3 -0.165 3.795 3.960 0.001 0.000 0.217 33 G C 1.748 176.630 174.900 -0.030 0.000 1.183 33 G CA 1.909 46.994 45.100 -0.026 0.000 0.776 33 G HN 0.472 nan 8.290 nan 0.000 0.552 34 A N 0.258 123.052 122.820 -0.043 0.000 1.851 34 A HA -0.033 4.288 4.320 0.001 0.000 0.216 34 A C 2.660 180.219 177.584 -0.041 0.000 1.195 34 A CA 2.611 54.618 52.037 -0.050 0.000 0.622 34 A CB -0.985 17.970 19.000 -0.075 0.000 0.831 34 A HN 0.428 nan 8.150 nan 0.000 0.444 35 V N 0.752 120.641 119.914 -0.041 0.000 2.231 35 V HA -0.363 3.757 4.120 0.001 0.000 0.248 35 V C 2.334 178.417 176.094 -0.018 0.000 1.054 35 V CA 2.781 65.063 62.300 -0.029 0.000 1.015 35 V CB -1.300 30.510 31.823 -0.021 0.000 0.638 35 V HN 0.790 nan 8.190 nan 0.000 0.444 36 D N 0.425 120.816 120.400 -0.015 0.000 2.106 36 D HA -0.228 4.413 4.640 0.001 0.000 0.191 36 D C 2.076 178.370 176.300 -0.011 0.000 0.997 36 D CA 1.927 55.921 54.000 -0.010 0.000 0.834 36 D CB -0.279 40.515 40.800 -0.010 0.000 0.956 36 D HN 0.411 nan 8.370 nan 0.000 0.448 37 A N 0.338 123.149 122.820 -0.014 0.000 1.869 37 A HA -0.213 4.108 4.320 0.001 0.000 0.218 37 A C 2.459 180.037 177.584 -0.011 0.000 1.203 37 A CA 1.888 53.918 52.037 -0.013 0.000 0.638 37 A CB -1.264 17.726 19.000 -0.017 0.000 0.831 37 A HN 0.423 nan 8.150 nan 0.000 0.450 38 L N -0.580 120.635 121.223 -0.014 0.000 1.963 38 L HA -0.291 4.049 4.340 0.001 0.000 0.220 38 L C 3.145 180.013 176.870 -0.005 0.000 1.076 38 L CA 2.533 57.367 54.840 -0.011 0.000 0.772 38 L CB -1.221 40.829 42.059 -0.015 0.000 0.892 38 L HN 0.760 nan 8.230 nan 0.000 0.435 39 T N -1.955 112.596 114.554 -0.004 0.000 2.612 39 T HA -0.280 4.071 4.350 0.001 0.000 0.259 39 T C 1.940 176.640 174.700 -0.000 0.000 1.065 39 T CA 1.282 63.382 62.100 -0.000 0.000 1.167 39 T CB -0.527 68.341 68.868 0.001 0.000 0.863 39 T HN 0.271 nan 8.240 nan 0.000 0.407 40 R N 0.416 120.915 120.500 -0.002 0.000 2.091 40 R HA -0.060 4.280 4.340 0.001 0.000 0.238 40 R C 2.273 178.573 176.300 -0.001 0.000 1.136 40 R CA 1.672 57.772 56.100 -0.001 0.000 0.959 40 R CB -0.275 30.024 30.300 -0.002 0.000 0.856 40 R HN 0.451 nan 8.270 nan 0.000 0.437 41 I N -0.499 120.070 120.570 -0.002 0.000 2.512 41 I HA 0.063 4.234 4.170 0.001 0.000 0.247 41 I C 2.252 178.369 176.117 -0.001 0.000 1.094 41 I CA 1.319 62.618 61.300 -0.002 0.000 1.427 41 I CB -1.231 36.767 38.000 -0.003 0.000 1.149 41 I HN 0.368 nan 8.210 nan 0.000 0.438 42 G N -0.362 108.437 108.800 -0.001 0.000 2.920 42 G HA2 -0.073 3.887 3.960 0.001 0.000 0.208 42 G HA3 -0.073 3.887 3.960 0.001 0.000 0.208 42 G C 0.829 175.731 174.900 0.002 0.000 1.159 42 G CA 0.128 45.229 45.100 0.000 0.000 0.784 42 G HN 0.371 nan 8.290 nan 0.000 0.535 43 Q N -1.585 118.217 119.800 0.002 0.000 2.460 43 Q HA -0.168 4.172 4.340 0.001 0.000 0.248 43 Q C 0.451 176.454 176.000 0.005 0.000 0.847 43 Q CA 0.425 56.230 55.803 0.003 0.000 1.214 43 Q CB -2.180 26.560 28.738 0.003 0.000 1.523 43 Q HN 0.278 nan 8.270 nan 0.000 0.602 44 V N 1.369 121.287 119.914 0.005 0.000 2.585 44 V HA 0.064 4.184 4.120 0.001 0.000 0.296 44 V C 0.907 177.006 176.094 0.010 0.000 1.035 44 V CA -0.054 62.251 62.300 0.009 0.000 1.084 44 V CB 1.110 32.938 31.823 0.010 0.000 0.953 44 V HN 0.036 nan 8.190 nan 0.000 0.483 45 K N 4.747 125.154 120.400 0.012 0.000 2.379 45 K HA 0.058 4.378 4.320 0.001 0.000 0.284 45 K C 1.002 177.612 176.600 0.017 0.000 1.044 45 K CA -0.089 56.206 56.287 0.013 0.000 0.974 45 K CB 0.643 33.150 32.500 0.012 0.000 0.962 45 K HN 0.850 nan 8.250 nan 0.000 0.474 46 D N 1.927 122.336 120.400 0.015 0.000 2.332 46 D HA -0.110 4.530 4.640 0.001 0.000 0.244 46 D C -0.006 176.309 176.300 0.024 0.000 1.136 46 D CA 0.197 54.208 54.000 0.018 0.000 0.884 46 D CB 0.006 40.814 40.800 0.014 0.000 0.906 46 D HN 0.565 nan 8.370 nan 0.000 0.520 47 D N -1.145 119.270 120.400 0.026 0.000 2.369 47 D HA -0.002 4.638 4.640 0.001 0.000 0.211 47 D C 1.057 177.382 176.300 0.042 0.000 1.077 47 D CA -0.340 53.679 54.000 0.032 0.000 0.842 47 D CB -0.014 40.800 40.800 0.024 0.000 0.947 47 D HN -0.121 nan 8.370 nan 0.000 0.509 48 N N 0.332 119.059 118.700 0.044 0.000 2.299 48 N HA 0.162 4.903 4.740 0.001 0.000 0.187 48 N C -0.067 175.499 175.510 0.094 0.000 1.099 48 N CA 0.068 53.157 53.050 0.064 0.000 0.867 48 N CB 1.112 39.627 38.487 0.047 0.000 0.974 48 N HN 0.332 nan 8.380 nan 0.000 0.477 49 I N 1.480 122.087 120.570 0.061 0.000 2.325 49 I HA 0.083 4.253 4.170 0.001 0.000 0.291 49 I C 0.439 176.581 176.117 0.042 0.000 1.019 49 I CA -0.207 61.117 61.300 0.040 0.000 1.302 49 I CB 1.222 39.229 38.000 0.010 0.000 1.401 49 I HN -0.104 nan 8.210 nan 0.000 0.485 50 T N 4.279 118.843 114.554 0.017 0.000 2.863 50 T HA 0.679 5.029 4.350 0.001 0.000 0.285 50 T C -0.823 173.816 174.700 -0.102 0.000 1.009 50 T CA -0.636 61.463 62.100 -0.001 0.000 0.989 50 T CB 1.865 70.786 68.868 0.088 0.000 1.004 50 T HN 0.192 nan 8.240 nan 0.000 0.455 51 V N 3.819 123.688 119.914 -0.075 0.000 2.487 51 V HA 0.579 4.699 4.120 0.001 0.000 0.298 51 V C -0.555 175.457 176.094 -0.137 0.000 1.028 51 V CA -0.709 61.499 62.300 -0.153 0.000 0.860 51 V CB 1.826 33.568 31.823 -0.135 0.000 0.991 51 V HN 0.911 nan 8.190 nan 0.000 0.427 52 V N 4.218 124.001 119.914 -0.219 0.000 2.350 52 V HA 0.393 4.513 4.120 0.001 0.000 0.285 52 V C -0.928 175.075 176.094 -0.151 0.000 1.014 52 V CA -0.776 61.457 62.300 -0.111 0.000 0.831 52 V CB 1.443 33.215 31.823 -0.086 0.000 1.000 52 V HN 0.896 nan 8.190 nan 0.000 0.433 53 W N 5.146 126.439 121.300 -0.012 0.000 2.388 53 W HA 0.556 5.216 4.660 0.000 0.000 0.308 53 W C 0.245 176.769 176.519 0.009 0.000 1.263 53 W CA -0.491 56.854 57.345 0.001 0.000 1.286 53 W CB 1.196 30.661 29.460 0.008 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.139 123.164 119.914 0.184 0.000 2.713 54 V HA 0.525 4.645 4.120 0.001 0.000 0.307 54 V C -1.480 174.730 176.094 0.194 0.000 1.052 54 V CA -2.329 60.061 62.300 0.150 0.000 0.967 54 V CB 1.608 33.479 31.823 0.080 0.000 1.019 54 V HN 0.302 nan 8.190 nan 0.000 0.459 55 P HA 0.049 nan 4.420 nan 0.000 0.210 55 P C 0.742 178.180 177.300 0.230 0.000 1.191 55 P CA 1.630 64.833 63.100 0.171 0.000 0.917 55 P CB -0.020 31.753 31.700 0.123 0.000 0.778 56 G N -1.888 107.051 108.800 0.232 0.000 2.491 56 G HA2 0.444 4.405 3.960 0.001 0.000 0.327 56 G HA3 0.444 4.405 3.960 0.001 0.000 0.327 56 G C 0.980 176.008 174.900 0.213 0.000 1.189 56 G CA 0.131 45.408 45.100 0.295 0.000 0.956 56 G HN 0.211 nan 8.290 nan 0.000 0.491 57 A N -0.371 122.558 122.820 0.181 0.000 2.014 57 A HA -0.021 4.300 4.320 0.001 0.000 0.218 57 A C 1.897 179.552 177.584 0.118 0.000 1.163 57 A CA 1.335 53.428 52.037 0.094 0.000 0.652 57 A CB -0.633 18.386 19.000 0.031 0.000 0.808 57 A HN 0.753 nan 8.150 nan 0.000 0.449 58 Y N 1.526 121.851 120.300 0.041 0.000 2.315 58 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 58 Y C 1.920 177.840 175.900 0.034 0.000 1.154 58 Y CA 1.896 60.015 58.100 0.032 0.000 1.229 58 Y CB 0.128 38.618 38.460 0.051 0.000 0.980 58 Y HN 0.444 nan 8.280 nan 0.000 0.540 59 E N -0.281 119.946 120.200 0.045 0.000 2.385 59 E HA -0.072 4.278 4.350 0.001 0.000 0.194 59 E C 2.343 178.907 176.600 -0.060 0.000 1.013 59 E CA 0.403 56.785 56.400 -0.029 0.000 0.866 59 E CB -0.519 29.217 29.700 0.060 0.000 0.832 59 E HN 0.505 nan 8.360 nan 0.000 0.500 60 L N 1.104 122.300 121.223 -0.044 0.000 2.034 60 L HA -0.223 4.118 4.340 0.001 0.000 0.217 60 L C -0.438 176.391 176.870 -0.069 0.000 1.077 60 L CA 2.010 56.815 54.840 -0.057 0.000 0.769 60 L CB -1.981 40.044 42.059 -0.058 0.000 0.890 60 L HN 0.140 nan 8.230 nan 0.000 0.435 61 P HA -0.227 nan 4.420 nan 0.000 0.210 61 P C 2.011 179.268 177.300 -0.073 0.000 1.185 61 P CA 1.309 64.360 63.100 -0.081 0.000 0.924 61 P CB -0.037 31.591 31.700 -0.120 0.000 0.786 62 L N -1.057 120.112 121.223 -0.089 0.000 2.034 62 L HA -0.332 4.009 4.340 0.001 0.000 0.217 62 L C 2.233 179.081 176.870 -0.036 0.000 1.077 62 L CA 2.410 57.215 54.840 -0.058 0.000 0.769 62 L CB -1.108 40.917 42.059 -0.056 0.000 0.890 62 L HN -0.018 nan 8.230 nan 0.000 0.435 63 A N -0.588 122.209 122.820 -0.038 0.000 1.865 63 A HA -0.280 4.041 4.320 0.001 0.000 0.217 63 A C 2.319 179.876 177.584 -0.044 0.000 1.191 63 A CA 2.697 54.715 52.037 -0.033 0.000 0.623 63 A CB -1.114 17.864 19.000 -0.036 0.000 0.826 63 A HN 0.618 nan 8.150 nan 0.000 0.444 64 T N -1.946 112.575 114.554 -0.056 0.000 2.867 64 T HA -0.144 4.206 4.350 0.001 0.000 0.268 64 T C 1.725 176.408 174.700 -0.028 0.000 1.057 64 T CA 1.616 63.680 62.100 -0.059 0.000 1.136 64 T CB -0.325 68.506 68.868 -0.062 0.000 0.874 64 T HN 0.632 nan 8.240 nan 0.000 0.466 65 E N 1.376 121.562 120.200 -0.023 0.000 2.023 65 E HA -0.149 4.201 4.350 0.001 0.000 0.196 65 E C 2.528 179.133 176.600 0.008 0.000 1.003 65 E CA 1.276 57.671 56.400 -0.009 0.000 0.809 65 E CB -0.660 29.030 29.700 -0.016 0.000 0.755 65 E HN 0.626 nan 8.360 nan 0.000 0.449 66 A N 1.464 124.289 122.820 0.008 0.000 1.884 66 A HA -0.246 4.074 4.320 0.001 0.000 0.219 66 A C 2.315 179.934 177.584 0.058 0.000 1.197 66 A CA 2.007 54.060 52.037 0.027 0.000 0.637 66 A CB -1.072 17.942 19.000 0.024 0.000 0.827 66 A HN 0.394 nan 8.150 nan 0.000 0.450 67 L N -1.259 119.998 121.223 0.056 0.000 2.079 67 L HA -0.233 4.107 4.340 0.001 0.000 0.210 67 L C 3.069 180.055 176.870 0.193 0.000 1.081 67 L CA 1.270 56.188 54.840 0.130 0.000 0.752 67 L CB -0.694 41.328 42.059 -0.061 0.000 0.896 67 L HN 0.502 nan 8.230 nan 0.000 0.433 68 A N -0.312 122.564 122.820 0.094 0.000 1.898 68 A HA -0.113 4.207 4.320 0.001 0.000 0.214 68 A C 2.300 179.923 177.584 0.066 0.000 1.183 68 A CA 0.953 53.041 52.037 0.085 0.000 0.622 68 A CB -0.189 18.836 19.000 0.042 0.000 0.824 68 A HN 0.185 nan 8.150 nan 0.000 0.444 69 K N 0.413 120.842 120.400 0.048 0.000 2.147 69 K HA -0.113 4.207 4.320 0.001 0.000 0.205 69 K C 2.233 178.853 176.600 0.033 0.000 1.049 69 K CA 1.313 57.619 56.287 0.032 0.000 0.936 69 K CB -0.605 31.909 32.500 0.023 0.000 0.722 69 K HN 0.518 nan 8.250 nan 0.000 0.446 70 S N 0.136 115.868 115.700 0.053 0.000 2.419 70 S HA -0.151 4.320 4.470 0.001 0.000 0.235 70 S C 1.666 176.264 174.600 -0.004 0.000 1.019 70 S CA 1.980 60.203 58.200 0.037 0.000 0.982 70 S CB -0.395 62.856 63.200 0.085 0.000 0.789 70 S HN 0.544 nan 8.310 nan 0.000 0.490 71 G N 0.066 108.874 108.800 0.013 0.000 2.220 71 G HA2 -0.404 3.556 3.960 0.001 0.000 0.269 71 G HA3 -0.404 3.556 3.960 0.001 0.000 0.269 71 G C 1.053 175.899 174.900 -0.091 0.000 0.977 71 G CA 1.236 46.325 45.100 -0.019 0.000 0.634 71 G HN 1.147 nan 8.290 nan 0.000 0.539 72 K N -1.054 119.221 120.400 -0.208 0.000 2.283 72 K HA 0.357 4.677 4.320 0.001 0.000 0.202 72 K C 0.843 177.068 176.600 -0.624 0.000 1.048 72 K CA 1.562 57.557 56.287 -0.486 0.000 0.948 72 K CB -0.314 31.756 32.500 -0.715 0.000 0.742 72 K HN 0.744 nan 8.250 nan 0.000 0.458 73 Y N -0.554 119.741 120.300 -0.008 0.000 2.509 73 Y HA 0.339 4.889 4.550 0.001 0.000 0.341 73 Y C 0.673 176.568 175.900 -0.009 0.000 1.038 73 Y CA -1.496 56.599 58.100 -0.010 0.000 1.089 73 Y CB 2.141 40.593 38.460 -0.013 0.000 1.241 73 Y HN 0.023 nan 8.280 nan 0.000 0.468 74 D N 1.064 121.553 120.400 0.149 0.000 2.348 74 D HA 0.327 4.967 4.640 0.001 0.000 0.211 74 D C -0.022 176.318 176.300 0.067 0.000 0.998 74 D CA 0.709 54.755 54.000 0.076 0.000 0.873 74 D CB 0.572 41.402 40.800 0.050 0.000 0.925 74 D HN 0.538 nan 8.370 nan 0.000 0.524 75 A N -0.052 122.817 122.820 0.082 0.000 2.581 75 A HA 0.439 4.759 4.320 0.001 0.000 0.294 75 A C -1.551 176.033 177.584 0.001 0.000 1.035 75 A CA -0.620 51.439 52.037 0.036 0.000 0.684 75 A CB 1.096 20.107 19.000 0.019 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.417 76 V N 1.348 121.244 119.914 -0.030 0.000 2.495 76 V HA 0.549 4.669 4.120 0.001 0.000 0.298 76 V C -0.237 175.812 176.094 -0.075 0.000 1.031 76 V CA -0.677 61.571 62.300 -0.087 0.000 0.871 76 V CB 1.675 33.438 31.823 -0.100 0.000 0.988 76 V HN 0.788 nan 8.190 nan 0.000 0.432 77 V N 4.065 123.918 119.914 -0.102 0.000 2.383 77 V HA 0.654 4.774 4.120 0.001 0.000 0.275 77 V C 0.566 176.581 176.094 -0.131 0.000 1.036 77 V CA -0.354 61.886 62.300 -0.099 0.000 0.889 77 V CB 1.435 33.198 31.823 -0.100 0.000 0.985 77 V HN 0.985 nan 8.190 nan 0.000 0.459 78 A N 6.651 129.397 122.820 -0.124 0.000 2.253 78 A HA 0.780 5.100 4.320 0.001 0.000 0.316 78 A C -0.930 176.528 177.584 -0.209 0.000 1.327 78 A CA -0.373 51.570 52.037 -0.156 0.000 0.917 78 A CB 0.235 19.163 19.000 -0.120 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.405 123.503 121.223 -0.209 0.000 2.313 79 L HA 0.863 5.203 4.340 0.001 0.000 0.283 79 L C 0.572 177.332 176.870 -0.183 0.000 1.013 79 L CA 0.184 54.899 54.840 -0.208 0.000 0.816 79 L CB 1.509 43.446 42.059 -0.204 0.000 1.236 79 L HN 0.940 nan 8.230 nan 0.000 0.419 80 G N 1.060 109.756 108.800 -0.174 0.000 2.523 80 G HA2 0.545 4.505 3.960 0.001 0.000 0.291 80 G HA3 0.545 4.505 3.960 0.001 0.000 0.291 80 G C -1.592 173.243 174.900 -0.108 0.000 1.450 80 G CA -0.430 44.601 45.100 -0.114 0.000 0.790 80 G HN 0.350 nan 8.290 nan 0.000 0.496 81 T N -0.165 114.350 114.554 -0.065 0.000 2.861 81 T HA 0.607 4.957 4.350 0.001 0.000 0.287 81 T C -0.891 173.768 174.700 -0.069 0.000 1.003 81 T CA -0.333 61.736 62.100 -0.052 0.000 0.977 81 T CB 1.793 70.651 68.868 -0.017 0.000 0.996 81 T HN 0.679 nan 8.240 nan 0.000 0.448 82 V N 5.074 124.975 119.914 -0.021 0.000 2.398 82 V HA 0.467 4.587 4.120 0.001 0.000 0.282 82 V C -0.339 175.863 176.094 0.181 0.000 1.014 82 V CA -0.733 61.575 62.300 0.014 0.000 0.838 82 V CB 1.014 32.811 31.823 -0.043 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.850 124.487 120.570 0.113 0.000 2.385 83 I HA 0.479 4.649 4.170 0.001 0.000 0.294 83 I C 0.706 176.895 176.117 0.120 0.000 0.988 83 I CA -0.588 60.772 61.300 0.099 0.000 1.265 83 I CB 1.367 39.369 38.000 0.004 0.000 1.388 83 I HN 0.565 nan 8.210 nan 0.000 0.480 84 R N 3.986 124.394 120.500 -0.152 0.000 2.489 84 R HA 0.341 4.681 4.340 0.001 0.000 0.287 84 R C 0.172 176.393 176.300 -0.131 0.000 1.053 84 R CA 0.135 55.994 56.100 -0.401 0.000 1.036 84 R CB 0.669 30.423 30.300 -0.910 0.000 0.966 84 R HN 0.877 nan 8.270 nan 0.000 0.432 85 G N 1.366 110.155 108.800 -0.018 0.000 2.990 85 G HA2 0.315 4.275 3.960 0.001 0.000 0.208 85 G HA3 0.315 4.275 3.960 0.001 0.000 0.208 85 G C 0.584 175.482 174.900 -0.003 0.000 1.334 85 G CA -0.296 44.812 45.100 0.012 0.000 1.024 85 G HN 0.681 nan 8.290 nan 0.000 0.574 86 G N -1.132 107.678 108.800 0.017 0.000 2.484 86 G HA2 0.244 4.205 3.960 0.001 0.000 0.218 86 G HA3 0.244 4.205 3.960 0.001 0.000 0.218 86 G C 0.991 175.909 174.900 0.030 0.000 1.130 86 G CA 1.744 46.851 45.100 0.012 0.000 0.784 86 G HN 0.964 nan 8.290 nan 0.000 0.543 87 T N -3.768 110.825 114.554 0.065 0.000 2.938 87 T HA 0.631 4.981 4.350 0.001 0.000 0.285 87 T C 1.080 175.858 174.700 0.130 0.000 1.028 87 T CA 0.090 62.247 62.100 0.095 0.000 1.005 87 T CB 1.935 70.872 68.868 0.116 0.000 1.157 87 T HN 0.202 nan 8.240 nan 0.000 0.550 88 A N -0.537 122.366 122.820 0.137 0.000 2.276 88 A HA 0.088 4.408 4.320 0.001 0.000 0.212 88 A C 1.837 179.492 177.584 0.118 0.000 1.230 88 A CA 0.315 52.409 52.037 0.096 0.000 0.844 88 A CB -1.449 17.575 19.000 0.040 0.000 0.860 88 A HN 1.048 nan 8.150 nan 0.000 0.486 89 H N -0.642 118.516 119.070 0.146 0.000 2.353 89 H HA -0.247 4.310 4.556 0.000 0.000 0.298 89 H C 1.756 177.149 175.328 0.108 0.000 1.103 89 H CA 2.246 58.395 56.048 0.168 0.000 1.293 89 H CB -0.282 29.558 29.762 0.129 0.000 1.372 89 H HN 0.612 nan 8.280 nan 0.000 0.501 90 F N 1.899 121.851 119.950 0.002 0.000 2.115 90 F HA -0.277 4.250 4.527 0.000 0.000 0.300 90 F C 2.445 178.150 175.800 -0.159 0.000 1.092 90 F CA 2.242 60.200 58.000 -0.070 0.000 1.245 90 F CB -0.344 38.636 39.000 -0.034 0.000 0.995 90 F HN 0.169 nan 8.300 nan 0.000 0.481 91 E N -0.614 119.436 120.200 -0.250 0.000 2.077 91 E HA -0.216 4.134 4.350 0.001 0.000 0.193 91 E C 1.922 178.212 176.600 -0.517 0.000 0.989 91 E CA 2.035 58.148 56.400 -0.478 0.000 0.800 91 E CB -0.463 28.881 29.700 -0.593 0.000 0.746 91 E HN 0.637 nan 8.360 nan 0.000 0.452 92 Y N -1.233 118.950 120.300 -0.196 0.000 2.420 92 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 92 Y C 2.056 177.850 175.900 -0.175 0.000 1.119 92 Y CA 0.319 58.322 58.100 -0.162 0.000 1.229 92 Y CB -0.378 37.990 38.460 -0.153 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.554 93 V N 0.043 119.839 119.914 -0.197 0.000 2.229 93 V HA -0.288 3.832 4.120 0.001 0.000 0.243 93 V C 2.566 178.621 176.094 -0.066 0.000 1.042 93 V CA 1.934 64.162 62.300 -0.120 0.000 1.000 93 V CB -1.409 30.269 31.823 -0.241 0.000 0.637 93 V HN 0.383 nan 8.190 nan 0.000 0.446 94 A N 0.357 123.015 122.820 -0.271 0.000 2.024 94 A HA -0.108 4.213 4.320 0.001 0.000 0.220 94 A C 2.285 179.807 177.584 -0.104 0.000 1.164 94 A CA 2.082 53.982 52.037 -0.228 0.000 0.643 94 A CB -1.140 17.548 19.000 -0.521 0.000 0.806 94 A HN 0.576 nan 8.150 nan 0.000 0.451 95 G N -0.600 108.130 108.800 -0.118 0.000 2.454 95 G HA2 0.115 4.076 3.960 0.001 0.000 0.214 95 G HA3 0.115 4.076 3.960 0.001 0.000 0.214 95 G C 1.519 176.434 174.900 0.025 0.000 1.217 95 G CA 0.908 45.981 45.100 -0.045 0.000 0.799 95 G HN 0.742 nan 8.290 nan 0.000 0.538 96 G N 0.555 109.415 108.800 0.100 0.000 2.564 96 G HA2 0.156 4.116 3.960 0.001 0.000 0.216 96 G HA3 0.156 4.116 3.960 0.001 0.000 0.216 96 G C 1.592 176.512 174.900 0.033 0.000 1.124 96 G CA 1.507 46.680 45.100 0.121 0.000 0.764 96 G HN 0.688 nan 8.290 nan 0.000 0.550 97 A N 0.206 123.061 122.820 0.059 0.000 1.920 97 A HA 0.251 4.572 4.320 0.001 0.000 0.209 97 A C 2.521 180.183 177.584 0.129 0.000 1.229 97 A CA 1.535 53.608 52.037 0.061 0.000 0.671 97 A CB -0.665 18.387 19.000 0.087 0.000 0.886 97 A HN 0.371 nan 8.150 nan 0.000 0.461 98 S N 0.614 116.395 115.700 0.135 0.000 2.359 98 S HA -0.231 4.239 4.470 0.001 0.000 0.224 98 S C 1.743 176.300 174.600 -0.072 0.000 1.035 98 S CA 2.105 60.300 58.200 -0.008 0.000 1.018 98 S CB -0.643 62.411 63.200 -0.243 0.000 0.876 98 S HN 0.697 nan 8.310 nan 0.000 0.448 99 N N 0.341 119.012 118.700 -0.049 0.000 2.207 99 N HA 0.091 4.831 4.740 0.001 0.000 0.182 99 N C 2.052 177.544 175.510 -0.031 0.000 1.020 99 N CA 0.736 53.757 53.050 -0.048 0.000 0.858 99 N CB -0.599 37.869 38.487 -0.032 0.000 0.991 99 N HN 0.488 nan 8.380 nan 0.000 0.427 100 G N 1.817 110.602 108.800 -0.026 0.000 2.514 100 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 100 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 100 G C 1.430 176.316 174.900 -0.023 0.000 1.198 100 G CA 0.697 45.772 45.100 -0.042 0.000 0.780 100 G HN 0.121 nan 8.290 nan 0.000 0.565 101 L N 0.754 121.981 121.223 0.007 0.000 2.012 101 L HA -0.133 4.207 4.340 0.001 0.000 0.210 101 L C 3.483 180.362 176.870 0.016 0.000 1.073 101 L CA 1.236 56.095 54.840 0.031 0.000 0.748 101 L CB -0.538 41.590 42.059 0.115 0.000 0.891 101 L HN 0.332 nan 8.230 nan 0.000 0.431 102 A N -0.955 121.862 122.820 -0.004 0.000 1.908 102 A HA -0.267 4.053 4.320 0.001 0.000 0.218 102 A C 2.538 180.109 177.584 -0.022 0.000 1.181 102 A CA 2.223 54.243 52.037 -0.028 0.000 0.627 102 A CB -0.771 18.186 19.000 -0.072 0.000 0.818 102 A HN 0.400 nan 8.150 nan 0.000 0.445 103 S N -0.714 114.972 115.700 -0.023 0.000 2.343 103 S HA -0.147 4.324 4.470 0.001 0.000 0.219 103 S C 1.939 176.532 174.600 -0.013 0.000 1.033 103 S CA 1.668 59.857 58.200 -0.019 0.000 1.014 103 S CB -0.623 62.564 63.200 -0.021 0.000 0.915 103 S HN 0.328 nan 8.310 nan 0.000 0.435 104 V N 2.411 122.318 119.914 -0.013 0.000 2.278 104 V HA -0.288 3.833 4.120 0.001 0.000 0.251 104 V C 2.837 178.929 176.094 -0.003 0.000 1.062 104 V CA 2.157 64.452 62.300 -0.008 0.000 1.038 104 V CB -1.449 30.367 31.823 -0.011 0.000 0.646 104 V HN 0.647 nan 8.190 nan 0.000 0.447 105 A N -0.870 121.950 122.820 -0.001 0.000 1.908 105 A HA -0.337 3.984 4.320 0.001 0.000 0.218 105 A C 2.267 179.851 177.584 -0.001 0.000 1.181 105 A CA 2.277 54.315 52.037 0.002 0.000 0.627 105 A CB -0.602 18.400 19.000 0.004 0.000 0.818 105 A HN 0.664 nan 8.150 nan 0.000 0.445 106 Q N -0.678 119.119 119.800 -0.006 0.000 2.124 106 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 106 Q C 1.039 177.036 176.000 -0.005 0.000 0.977 106 Q CA 1.858 57.657 55.803 -0.007 0.000 0.850 106 Q CB -0.118 28.613 28.738 -0.012 0.000 0.901 106 Q HN 0.621 nan 8.270 nan 0.000 0.429 107 D N -0.138 120.259 120.400 -0.004 0.000 2.162 107 D HA -0.093 4.547 4.640 0.001 0.000 0.205 107 D C 2.034 178.334 176.300 0.001 0.000 0.964 107 D CA 1.528 55.526 54.000 -0.002 0.000 0.847 107 D CB -0.258 40.540 40.800 -0.003 0.000 0.988 107 D HN 0.345 nan 8.370 nan 0.000 0.480 108 S N -0.479 115.223 115.700 0.003 0.000 2.489 108 S HA 0.146 4.617 4.470 0.001 0.000 0.228 108 S C 1.929 176.534 174.600 0.009 0.000 0.995 108 S CA 1.034 59.239 58.200 0.008 0.000 0.934 108 S CB -0.078 63.130 63.200 0.013 0.000 0.771 108 S HN 0.328 nan 8.310 nan 0.000 0.522 109 G N 0.481 109.285 108.800 0.006 0.000 2.196 109 G HA2 -0.275 3.685 3.960 0.001 0.000 0.268 109 G HA3 -0.275 3.685 3.960 0.001 0.000 0.268 109 G C 0.152 175.058 174.900 0.010 0.000 0.975 109 G CA 0.406 45.510 45.100 0.006 0.000 0.648 109 G HN 0.792 nan 8.290 nan 0.000 0.538 110 V N 2.073 121.996 119.914 0.015 0.000 2.583 110 V HA 0.405 4.525 4.120 0.001 0.000 0.287 110 V C -1.474 174.629 176.094 0.016 0.000 1.051 110 V CA -1.375 60.937 62.300 0.021 0.000 1.010 110 V CB 1.332 33.175 31.823 0.032 0.000 0.988 110 V HN 0.106 nan 8.190 nan 0.000 0.478 111 P HA 0.216 nan 4.420 nan 0.000 0.271 111 P C -0.850 176.456 177.300 0.010 0.000 1.220 111 P CA 0.028 63.135 63.100 0.012 0.000 0.768 111 P CB 0.632 32.339 31.700 0.012 0.000 0.848 112 V N 2.991 122.913 119.914 0.014 0.000 2.487 112 V HA 0.607 4.727 4.120 0.001 0.000 0.298 112 V C 0.183 176.299 176.094 0.037 0.000 1.028 112 V CA -0.899 61.410 62.300 0.016 0.000 0.860 112 V CB 1.589 33.424 31.823 0.020 0.000 0.991 112 V HN 0.600 nan 8.190 nan 0.000 0.427 113 A N 4.459 127.292 122.820 0.023 0.000 2.260 113 A HA 0.661 4.981 4.320 0.001 0.000 0.308 113 A C -0.684 176.938 177.584 0.063 0.000 1.254 113 A CA -0.292 51.768 52.037 0.039 0.000 0.874 113 A CB 0.105 19.104 19.000 -0.001 0.000 1.153 113 A HN 0.788 nan 8.150 nan 0.000 0.527 114 F N 3.797 123.726 119.950 -0.036 0.000 2.567 114 F HA 0.474 5.001 4.527 0.001 0.000 0.352 114 F C 1.045 176.825 175.800 -0.034 0.000 1.229 114 F CA -0.359 57.619 58.000 -0.037 0.000 1.228 114 F CB 0.321 39.302 39.000 -0.032 0.000 1.568 114 F HN 0.507 nan 8.300 nan 0.000 0.634 115 G N 5.053 113.652 108.800 -0.336 0.000 4.198 115 G HA2 0.442 4.403 3.960 0.001 0.000 0.282 115 G HA3 0.442 4.403 3.960 0.001 0.000 0.282 115 G C -1.122 173.512 174.900 -0.443 0.000 1.262 115 G CA -0.289 44.634 45.100 -0.296 0.000 1.473 115 G HN 0.342 nan 8.290 nan 0.000 0.624 116 V N 1.695 121.119 119.914 -0.815 0.000 2.357 116 V HA 0.375 4.496 4.120 0.001 0.000 0.284 116 V C 0.378 176.271 176.094 -0.335 0.000 1.018 116 V CA -0.961 60.953 62.300 -0.643 0.000 0.841 116 V CB 1.478 32.762 31.823 -0.899 0.000 0.991 116 V HN 0.286 nan 8.190 nan 0.000 0.437 117 L N 4.627 125.758 121.223 -0.153 0.000 2.426 117 L HA 0.438 4.779 4.340 0.001 0.000 0.271 117 L C 0.508 177.396 176.870 0.029 0.000 1.169 117 L CA 0.192 55.013 54.840 -0.032 0.000 0.836 117 L CB 1.141 43.193 42.059 -0.012 0.000 1.112 117 L HN 0.841 nan 8.230 nan 0.000 0.465 118 T N -1.609 113.010 114.554 0.108 0.000 3.209 118 T HA 0.343 4.694 4.350 0.001 0.000 0.366 118 T C -0.088 174.754 174.700 0.236 0.000 1.293 118 T CA -0.840 61.391 62.100 0.218 0.000 1.417 118 T CB 0.603 69.603 68.868 0.221 0.000 1.013 118 T HN 0.667 nan 8.240 nan 0.000 0.572 119 T N -0.789 113.869 114.554 0.174 0.000 2.922 119 T HA 0.581 4.931 4.350 0.001 0.000 0.281 119 T C 0.581 175.248 174.700 -0.055 0.000 1.005 119 T CA -0.827 61.308 62.100 0.058 0.000 0.982 119 T CB 1.836 70.723 68.868 0.031 0.000 1.158 119 T HN 0.130 nan 8.240 nan 0.000 0.566 120 E N 0.303 120.445 120.200 -0.096 0.000 2.307 120 E HA 0.170 4.520 4.350 0.001 0.000 0.195 120 E C 0.862 177.394 176.600 -0.114 0.000 0.975 120 E CA 0.408 56.708 56.400 -0.168 0.000 0.878 120 E CB 0.300 29.921 29.700 -0.131 0.000 0.845 120 E HN 0.771 nan 8.360 nan 0.000 0.488 121 S N -0.735 114.928 115.700 -0.063 0.000 2.618 121 S HA 0.384 4.855 4.470 0.001 0.000 0.277 121 S C 0.762 175.348 174.600 -0.022 0.000 1.138 121 S CA -0.705 57.469 58.200 -0.044 0.000 0.844 121 S CB 1.022 64.200 63.200 -0.036 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.182 121.739 120.570 -0.022 0.000 2.286 122 I HA -0.071 4.099 4.170 0.001 0.000 0.248 122 I C 2.653 178.772 176.117 0.004 0.000 1.115 122 I CA 1.765 63.058 61.300 -0.012 0.000 1.392 122 I CB -0.848 37.130 38.000 -0.036 0.000 1.065 122 I HN 0.955 nan 8.210 nan 0.000 0.418 123 E N 1.222 121.420 120.200 -0.004 0.000 2.065 123 E HA -0.300 4.050 4.350 0.001 0.000 0.201 123 E C 2.154 178.762 176.600 0.014 0.000 1.016 123 E CA 1.964 58.367 56.400 0.006 0.000 0.818 123 E CB -0.315 29.383 29.700 -0.003 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N -0.382 119.423 119.800 0.007 0.000 2.084 124 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 124 Q C 2.286 178.300 176.000 0.023 0.000 0.978 124 Q CA 1.398 57.208 55.803 0.012 0.000 0.844 124 Q CB -0.276 28.465 28.738 0.005 0.000 0.898 124 Q HN 0.451 nan 8.270 nan 0.000 0.426 125 A N 1.381 124.217 122.820 0.027 0.000 1.883 125 A HA -0.199 4.121 4.320 0.001 0.000 0.217 125 A C 2.029 179.643 177.584 0.050 0.000 1.186 125 A CA 1.335 53.395 52.037 0.038 0.000 0.624 125 A CB -0.679 18.348 19.000 0.044 0.000 0.822 125 A HN 0.306 nan 8.150 nan 0.000 0.444 126 I N -0.033 120.575 120.570 0.064 0.000 2.264 126 I HA -0.249 3.921 4.170 0.001 0.000 0.248 126 I C 2.177 178.323 176.117 0.049 0.000 1.111 126 I CA 1.676 63.022 61.300 0.077 0.000 1.382 126 I CB -1.619 36.435 38.000 0.090 0.000 1.060 126 I HN 0.480 nan 8.210 nan 0.000 0.418 127 E N 0.778 120.999 120.200 0.036 0.000 2.204 127 E HA -0.159 4.191 4.350 0.001 0.000 0.194 127 E C 1.929 178.541 176.600 0.021 0.000 0.989 127 E CA 0.827 57.242 56.400 0.025 0.000 0.824 127 E CB 0.006 29.718 29.700 0.020 0.000 0.756 127 E HN 0.488 nan 8.360 nan 0.000 0.477 128 R N -0.538 119.975 120.500 0.022 0.000 2.362 128 R HA 0.231 4.572 4.340 0.001 0.000 0.227 128 R C 0.760 177.065 176.300 0.009 0.000 0.905 128 R CA 0.190 56.298 56.100 0.015 0.000 1.067 128 R CB 0.892 31.202 30.300 0.016 0.000 1.078 128 R HN -0.075 nan 8.270 nan 0.000 0.516 129 A N 0.622 123.452 122.820 0.015 0.000 2.708 129 A HA 0.456 4.777 4.320 0.001 0.000 0.293 129 A C 0.760 178.345 177.584 0.003 0.000 1.303 129 A CA 0.173 52.215 52.037 0.009 0.000 0.949 129 A CB 0.066 19.080 19.000 0.023 0.000 1.121 129 A HN 0.294 nan 8.150 nan 0.000 0.542 130 G N -0.648 108.153 108.800 0.003 0.000 2.245 130 G HA2 -0.007 3.954 3.960 0.001 0.000 0.130 130 G HA3 -0.007 3.954 3.960 0.001 0.000 0.130 130 G C 0.236 175.139 174.900 0.005 0.000 1.040 130 G CA 0.571 45.671 45.100 -0.000 0.000 0.713 130 G HN 1.401 nan 8.290 nan 0.000 0.488 131 T N -3.285 111.275 114.554 0.010 0.000 2.501 131 T HA 0.509 4.860 4.350 0.001 0.000 0.201 131 T C 1.548 176.254 174.700 0.011 0.000 0.734 131 T CA 0.650 62.757 62.100 0.012 0.000 1.356 131 T CB 0.407 69.286 68.868 0.019 0.000 1.754 131 T HN 0.057 nan 8.240 nan 0.000 0.455 132 K N 1.384 121.791 120.400 0.012 0.000 2.077 132 K HA -0.044 4.277 4.320 0.001 0.000 0.213 132 K C 1.821 178.427 176.600 0.009 0.000 1.051 132 K CA 1.796 58.089 56.287 0.010 0.000 0.929 132 K CB -0.596 31.910 32.500 0.011 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.097 123.923 122.820 0.011 0.000 2.797 133 A HA 0.417 4.737 4.320 0.001 0.000 0.287 133 A C 0.691 178.280 177.584 0.008 0.000 1.369 133 A CA 0.335 52.378 52.037 0.010 0.000 0.968 133 A CB -0.704 18.303 19.000 0.013 0.000 1.069 133 A HN 0.434 nan 8.150 nan 0.000 0.571 134 G N 0.402 109.206 108.800 0.006 0.000 2.601 134 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 134 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 134 G C -0.221 174.679 174.900 0.001 0.000 1.294 134 G CA 0.043 45.145 45.100 0.003 0.000 0.912 134 G HN 0.831 nan 8.290 nan 0.000 0.574 135 N N 0.420 119.118 118.700 -0.004 0.000 2.617 135 N HA 0.265 5.005 4.740 0.001 0.000 0.263 135 N C 1.111 176.612 175.510 -0.016 0.000 1.074 135 N CA -0.491 52.553 53.050 -0.010 0.000 0.841 135 N CB 1.150 39.629 38.487 -0.013 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.127 121.516 120.400 -0.017 0.000 2.281 136 K HA -0.093 4.228 4.320 0.001 0.000 0.203 136 K C 1.482 178.056 176.600 -0.044 0.000 1.046 136 K CA 1.132 57.404 56.287 -0.025 0.000 0.938 136 K CB 0.076 32.559 32.500 -0.029 0.000 0.737 136 K HN 0.614 nan 8.250 nan 0.000 0.458 137 G N 1.185 109.956 108.800 -0.049 0.000 2.484 137 G HA2 -0.275 3.686 3.960 0.001 0.000 0.215 137 G HA3 -0.275 3.686 3.960 0.001 0.000 0.215 137 G C 1.612 176.483 174.900 -0.049 0.000 1.219 137 G CA 1.103 46.166 45.100 -0.061 0.000 0.791 137 G HN 0.362 nan 8.290 nan 0.000 0.550 138 A N 0.508 123.307 122.820 -0.035 0.000 1.978 138 A HA -0.089 4.231 4.320 0.001 0.000 0.220 138 A C 2.186 179.757 177.584 -0.021 0.000 1.170 138 A CA 2.186 54.207 52.037 -0.027 0.000 0.636 138 A CB -0.471 18.517 19.000 -0.019 0.000 0.810 138 A HN 0.561 nan 8.150 nan 0.000 0.448 139 E N -0.192 119.997 120.200 -0.018 0.000 2.072 139 E HA -0.073 4.277 4.350 0.001 0.000 0.191 139 E C 2.120 178.714 176.600 -0.010 0.000 0.985 139 E CA 0.927 57.321 56.400 -0.010 0.000 0.801 139 E CB -0.260 29.439 29.700 -0.003 0.000 0.750 139 E HN 0.524 nan 8.360 nan 0.000 0.452 140 A N 1.305 124.112 122.820 -0.021 0.000 1.933 140 A HA -0.071 4.249 4.320 0.001 0.000 0.218 140 A C 2.400 179.969 177.584 -0.024 0.000 1.175 140 A CA 1.708 53.732 52.037 -0.022 0.000 0.628 140 A CB -0.741 18.228 19.000 -0.051 0.000 0.814 140 A HN 0.419 nan 8.150 nan 0.000 0.444 141 A N -0.556 122.244 122.820 -0.033 0.000 1.877 141 A HA -0.034 4.287 4.320 0.001 0.000 0.216 141 A C 2.033 179.606 177.584 -0.018 0.000 1.186 141 A CA 1.764 53.782 52.037 -0.032 0.000 0.620 141 A CB -0.568 18.410 19.000 -0.036 0.000 0.822 141 A HN 0.391 nan 8.150 nan 0.000 0.443 142 L N 0.431 121.646 121.223 -0.013 0.000 2.017 142 L HA -0.147 4.194 4.340 0.001 0.000 0.208 142 L C 3.026 179.895 176.870 -0.002 0.000 1.073 142 L CA 2.633 57.470 54.840 -0.006 0.000 0.745 142 L CB -1.412 40.644 42.059 -0.004 0.000 0.894 142 L HN 0.659 nan 8.230 nan 0.000 0.432 143 T N -3.387 111.167 114.554 0.001 0.000 2.849 143 T HA -0.162 4.189 4.350 0.001 0.000 0.270 143 T C 1.887 176.590 174.700 0.005 0.000 1.066 143 T CA 1.026 63.130 62.100 0.006 0.000 1.130 143 T CB -0.572 68.305 68.868 0.014 0.000 0.864 143 T HN 0.265 nan 8.240 nan 0.000 0.481 144 A N 2.286 125.106 122.820 0.000 0.000 1.835 144 A HA 0.111 4.431 4.320 0.001 0.000 0.215 144 A C 2.436 180.021 177.584 0.002 0.000 1.199 144 A CA 1.557 53.593 52.037 -0.001 0.000 0.615 144 A CB -1.062 17.931 19.000 -0.011 0.000 0.838 144 A HN 0.515 nan 8.150 nan 0.000 0.444 145 L N -0.798 120.425 121.223 -0.000 0.000 1.978 145 L HA -0.302 4.038 4.340 0.001 0.000 0.218 145 L C 2.733 179.605 176.870 0.004 0.000 1.075 145 L CA 2.236 57.078 54.840 0.003 0.000 0.767 145 L CB -0.809 41.251 42.059 0.001 0.000 0.890 145 L HN 0.636 nan 8.230 nan 0.000 0.434 146 E N -0.285 119.916 120.200 0.003 0.000 2.114 146 E HA -0.292 4.059 4.350 0.001 0.000 0.199 146 E C 2.345 178.948 176.600 0.004 0.000 1.008 146 E CA 1.551 57.953 56.400 0.004 0.000 0.810 146 E CB 0.041 29.743 29.700 0.003 0.000 0.739 146 E HN 0.295 nan 8.360 nan 0.000 0.456 147 M N 0.339 119.942 119.600 0.005 0.000 2.080 147 M HA -0.161 4.320 4.480 0.001 0.000 0.260 147 M C 2.359 178.663 176.300 0.007 0.000 1.068 147 M CA 1.258 56.562 55.300 0.006 0.000 1.109 147 M CB -0.857 31.747 32.600 0.008 0.000 1.342 147 M HN 0.256 nan 8.290 nan 0.000 0.405 148 I N 0.647 121.222 120.570 0.008 0.000 2.113 148 I HA -0.402 3.769 4.170 0.001 0.000 0.242 148 I C 1.995 178.116 176.117 0.007 0.000 1.064 148 I CA 1.486 62.792 61.300 0.010 0.000 1.320 148 I CB -0.671 37.336 38.000 0.012 0.000 1.028 148 I HN 0.339 nan 8.210 nan 0.000 0.406 149 N N 0.328 119.031 118.700 0.006 0.000 2.142 149 N HA -0.107 4.633 4.740 0.001 0.000 0.186 149 N C 1.858 177.370 175.510 0.003 0.000 1.023 149 N CA 1.046 54.099 53.050 0.004 0.000 0.852 149 N CB -0.637 37.852 38.487 0.004 0.000 0.998 149 N HN 0.149 nan 8.380 nan 0.000 0.424 150 V N 1.513 121.429 119.914 0.003 0.000 2.332 150 V HA -0.201 3.919 4.120 0.001 0.000 0.248 150 V C 2.307 178.402 176.094 0.002 0.000 1.055 150 V CA 1.324 63.625 62.300 0.003 0.000 1.038 150 V CB -0.539 31.286 31.823 0.003 0.000 0.651 150 V HN 0.242 nan 8.190 nan 0.000 0.450 151 L N -0.408 120.817 121.223 0.003 0.000 1.988 151 L HA -0.180 4.161 4.340 0.001 0.000 0.207 151 L C 2.596 179.467 176.870 0.003 0.000 1.071 151 L CA 2.003 56.845 54.840 0.003 0.000 0.744 151 L CB -0.689 41.372 42.059 0.005 0.000 0.893 151 L HN 0.256 nan 8.230 nan 0.000 0.433 152 K N 0.702 121.104 120.400 0.003 0.000 2.144 152 K HA -0.235 4.085 4.320 0.001 0.000 0.209 152 K C 1.383 177.983 176.600 0.002 0.000 1.047 152 K CA 1.583 57.871 56.287 0.003 0.000 0.927 152 K CB -0.148 32.354 32.500 0.003 0.000 0.716 152 K HN 0.323 nan 8.250 nan 0.000 0.454 153 A N 1.216 124.037 122.820 0.001 0.000 2.426 153 A HA 0.241 4.562 4.320 0.001 0.000 0.247 153 A C 0.053 177.637 177.584 0.000 0.000 1.389 153 A CA 0.049 52.086 52.037 0.001 0.000 1.129 153 A CB -0.890 18.110 19.000 0.001 0.000 0.928 153 A HN 0.394 nan 8.150 nan 0.000 0.557 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.001 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