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 2x2d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGXHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 0.986 120.922 119.914 0.037 0.000 2.379 2 V HA -0.090 4.033 4.120 0.004 0.000 0.245 2 V C 1.071 177.193 176.094 0.048 0.000 1.044 2 V CA 1.509 63.832 62.300 0.039 0.000 1.036 2 V CB -0.433 31.413 31.823 0.039 0.000 0.664 2 V HN 0.815 nan 8.190 nan 0.000 0.453 3 N N 1.755 120.492 118.700 0.063 0.000 2.452 3 N HA 0.163 4.906 4.740 0.004 0.000 0.266 3 N C -2.354 173.183 175.510 0.044 0.000 1.209 3 N CA -1.068 52.023 53.050 0.069 0.000 0.929 3 N CB 0.385 38.939 38.487 0.112 0.000 1.063 3 N HN 0.325 nan 8.380 nan 0.000 0.472 4 P HA 0.145 nan 4.420 nan 0.000 0.272 4 P C -0.463 176.856 177.300 0.032 0.000 1.230 4 P CA -0.168 62.955 63.100 0.038 0.000 0.788 4 P CB 0.708 32.435 31.700 0.045 0.000 0.949 5 T N 0.532 115.116 114.554 0.050 0.000 2.829 5 T HA 0.454 4.806 4.350 0.004 0.000 0.280 5 T C -0.358 174.408 174.700 0.110 0.000 0.999 5 T CA -0.412 61.725 62.100 0.062 0.000 0.983 5 T CB 1.133 70.032 68.868 0.052 0.000 0.968 5 T HN 0.094 nan 8.240 nan 0.000 0.446 6 V N 3.866 123.869 119.914 0.148 0.000 2.823 6 V HA 0.752 4.875 4.120 0.004 0.000 0.312 6 V C -1.010 175.222 176.094 0.230 0.000 1.072 6 V CA -0.996 61.408 62.300 0.173 0.000 0.937 6 V CB 1.713 33.648 31.823 0.188 0.000 1.013 6 V HN 0.864 nan 8.190 nan 0.000 0.430 7 F N 2.746 122.793 119.950 0.162 0.000 2.546 7 F HA 0.874 5.404 4.527 0.005 0.000 0.320 7 F C -1.615 174.437 175.800 0.420 0.000 1.076 7 F CA -1.237 56.852 58.000 0.149 0.000 0.928 7 F CB 1.442 40.493 39.000 0.085 0.000 1.189 7 F HN 0.216 nan 8.300 nan 0.000 0.465 8 F N 2.070 122.188 119.950 0.280 0.000 2.467 8 F HA 0.364 4.892 4.527 0.003 0.000 0.336 8 F C -0.383 175.619 175.800 0.336 0.000 1.123 8 F CA -1.534 56.619 58.000 0.256 0.000 0.964 8 F CB 1.483 40.692 39.000 0.348 0.000 1.136 8 F HN 0.475 nan 8.300 nan 0.000 0.447 9 D N 4.150 124.848 120.400 0.497 0.000 2.295 9 D HA 0.275 4.918 4.640 0.004 0.000 0.248 9 D C 0.160 176.590 176.300 0.215 0.000 1.154 9 D CA 0.001 54.181 54.000 0.301 0.000 0.857 9 D CB 1.663 42.607 40.800 0.240 0.000 1.117 9 D HN 0.067 nan 8.370 nan 0.000 0.468 10 I N 1.477 122.153 120.570 0.176 0.000 2.437 10 I HA 0.516 4.689 4.170 0.004 0.000 0.298 10 I C 0.447 176.605 176.117 0.069 0.000 0.984 10 I CA -1.015 60.366 61.300 0.135 0.000 1.214 10 I CB 1.050 39.119 38.000 0.114 0.000 1.365 10 I HN 0.277 nan 8.210 nan 0.000 0.469 11 A N 5.892 128.735 122.820 0.037 0.000 2.401 11 A HA 0.801 5.123 4.320 0.004 0.000 0.310 11 A C -1.119 176.423 177.584 -0.070 0.000 1.075 11 A CA -0.521 51.513 52.037 -0.005 0.000 0.746 11 A CB 1.756 20.761 19.000 0.007 0.000 1.277 11 A HN 0.375 nan 8.150 nan 0.000 0.425 12 V N 2.402 122.245 119.914 -0.119 0.000 2.378 12 V HA 0.310 4.433 4.120 0.004 0.000 0.288 12 V C -0.595 175.411 176.094 -0.147 0.000 1.016 12 V CA -0.454 61.699 62.300 -0.245 0.000 0.840 12 V CB 1.098 32.658 31.823 -0.438 0.000 0.994 12 V HN 0.983 nan 8.190 nan 0.000 0.431 13 D N 4.795 125.123 120.400 -0.122 0.000 2.720 13 D HA -0.218 4.425 4.640 0.004 0.000 0.229 13 D C 1.442 177.721 176.300 -0.036 0.000 1.198 13 D CA 1.726 55.692 54.000 -0.058 0.000 0.639 13 D CB -0.818 39.959 40.800 -0.038 0.000 1.003 13 D HN 1.336 nan 8.370 nan 0.000 0.411 14 G N -0.119 108.661 108.800 -0.032 0.000 2.245 14 G HA2 -0.374 3.589 3.960 0.004 0.000 0.264 14 G HA3 -0.374 3.589 3.960 0.004 0.000 0.264 14 G C 0.175 175.069 174.900 -0.009 0.000 0.985 14 G CA 0.568 45.659 45.100 -0.015 0.000 0.625 14 G HN 0.523 nan 8.290 nan 0.000 0.536 15 E N 2.045 122.235 120.200 -0.016 0.000 2.229 15 E HA 0.382 4.735 4.350 0.004 0.000 0.283 15 E C -2.305 174.294 176.600 -0.003 0.000 1.030 15 E CA -1.944 54.453 56.400 -0.005 0.000 0.836 15 E CB 0.994 30.694 29.700 -0.000 0.000 1.068 15 E HN 0.140 nan 8.360 nan 0.000 0.401 16 P HA -0.117 nan 4.420 nan 0.000 0.260 16 P C -0.163 177.151 177.300 0.022 0.000 1.185 16 P CA 0.191 63.303 63.100 0.020 0.000 0.763 16 P CB 0.536 32.249 31.700 0.022 0.000 0.776 17 L N 3.533 124.772 121.223 0.026 0.000 2.262 17 L HA 0.506 4.849 4.340 0.004 0.000 0.197 17 L C 0.993 177.888 176.870 0.041 0.000 1.073 17 L CA 2.044 56.906 54.840 0.037 0.000 0.800 17 L CB -0.614 41.464 42.059 0.033 0.000 0.987 17 L HN 0.651 nan 8.230 nan 0.000 0.470 18 G N -0.808 108.020 108.800 0.047 0.000 2.343 18 G HA2 0.178 4.140 3.960 0.004 0.000 0.289 18 G HA3 0.178 4.140 3.960 0.004 0.000 0.289 18 G C -1.503 173.437 174.900 0.066 0.000 1.295 18 G CA -0.597 44.528 45.100 0.043 0.000 0.869 18 G HN 0.215 nan 8.290 nan 0.000 0.522 19 R N -0.438 120.090 120.500 0.046 0.000 2.393 19 R HA 0.699 5.041 4.340 0.004 0.000 0.310 19 R C -1.028 175.278 176.300 0.009 0.000 0.968 19 R CA -0.517 55.625 56.100 0.071 0.000 0.867 19 R CB 1.701 32.020 30.300 0.030 0.000 1.124 19 R HN 0.430 nan 8.270 nan 0.000 0.450 20 V N 3.647 123.564 119.914 0.005 0.000 2.495 20 V HA 0.384 4.507 4.120 0.004 0.000 0.298 20 V C -0.364 175.484 176.094 -0.411 0.000 1.031 20 V CA -0.672 61.485 62.300 -0.239 0.000 0.871 20 V CB 1.645 33.290 31.823 -0.297 0.000 0.988 20 V HN 0.951 nan 8.190 nan 0.000 0.432 21 S N 4.366 119.768 115.700 -0.497 0.000 2.503 21 S HA 0.859 5.331 4.470 0.004 0.000 0.301 21 S C -1.144 173.064 174.600 -0.653 0.000 1.087 21 S CA -0.547 57.398 58.200 -0.425 0.000 1.042 21 S CB 1.348 64.469 63.200 -0.132 0.000 1.043 21 S HN 0.331 nan 8.310 nan 0.000 0.489 22 F N 0.742 120.601 119.950 -0.151 0.000 2.520 22 F HA 0.505 5.036 4.527 0.006 0.000 0.322 22 F C 0.411 176.072 175.800 -0.232 0.000 1.103 22 F CA -0.845 57.007 58.000 -0.247 0.000 0.926 22 F CB 1.713 40.488 39.000 -0.374 0.000 1.154 22 F HN 0.720 nan 8.300 nan 0.000 0.453 23 E N 3.834 123.961 120.200 -0.121 0.000 2.229 23 E HA 0.436 4.788 4.350 0.004 0.000 0.283 23 E C -1.340 174.965 176.600 -0.491 0.000 1.030 23 E CA -0.448 55.828 56.400 -0.207 0.000 0.836 23 E CB 0.814 30.418 29.700 -0.160 0.000 1.068 23 E HN 0.614 nan 8.360 nan 0.000 0.401 24 L N 4.926 125.944 121.223 -0.343 0.000 2.275 24 L HA 0.303 4.645 4.340 0.004 0.000 0.288 24 L C -0.435 176.298 176.870 -0.229 0.000 1.046 24 L CA -0.862 53.755 54.840 -0.372 0.000 0.805 24 L CB 0.643 42.652 42.059 -0.084 0.000 1.193 24 L HN 0.611 nan 8.230 nan 0.000 0.426 25 F N 2.273 122.225 119.950 0.003 0.000 2.659 25 F HA 0.206 4.735 4.527 0.002 0.000 0.360 25 F C 1.472 177.294 175.800 0.037 0.000 1.218 25 F CA -0.545 57.461 58.000 0.009 0.000 1.317 25 F CB -0.462 38.531 39.000 -0.012 0.000 1.697 25 F HN 0.603 nan 8.300 nan 0.000 0.637 26 A N 0.630 123.554 122.820 0.172 0.000 2.024 26 A HA -0.230 4.092 4.320 0.004 0.000 0.220 26 A C 2.128 179.774 177.584 0.104 0.000 1.164 26 A CA 1.864 53.972 52.037 0.119 0.000 0.643 26 A CB -0.499 18.549 19.000 0.080 0.000 0.806 26 A HN 0.553 nan 8.150 nan 0.000 0.451 27 D N -0.303 120.166 120.400 0.115 0.000 2.224 27 D HA -0.134 4.509 4.640 0.004 0.000 0.205 27 D C 1.458 177.790 176.300 0.054 0.000 0.965 27 D CA 1.188 55.231 54.000 0.071 0.000 0.852 27 D CB -0.204 40.629 40.800 0.056 0.000 0.947 27 D HN 0.329 nan 8.370 nan 0.000 0.494 28 K N 0.231 120.678 120.400 0.077 0.000 2.244 28 K HA 0.134 4.457 4.320 0.004 0.000 0.200 28 K C 0.922 177.560 176.600 0.063 0.000 1.052 28 K CA 0.587 56.903 56.287 0.047 0.000 0.980 28 K CB 0.996 33.505 32.500 0.016 0.000 0.838 28 K HN 0.296 nan 8.250 nan 0.000 0.481 29 V N -0.398 119.580 119.914 0.106 0.000 2.464 29 V HA 0.256 4.378 4.120 0.004 0.000 0.255 29 V C -2.404 173.745 176.094 0.091 0.000 0.946 29 V CA -1.551 60.807 62.300 0.096 0.000 0.988 29 V CB 1.267 33.175 31.823 0.141 0.000 1.210 29 V HN -0.171 nan 8.190 nan 0.000 0.523 30 P HA -0.167 nan 4.420 nan 0.000 0.215 30 P C 1.594 178.914 177.300 0.033 0.000 1.157 30 P CA 1.685 64.811 63.100 0.045 0.000 0.868 30 P CB 0.464 32.176 31.700 0.020 0.000 0.788 31 K N -0.799 119.602 120.400 0.002 0.000 2.057 31 K HA -0.085 4.237 4.320 0.004 0.000 0.206 31 K C 1.887 178.474 176.600 -0.023 0.000 1.050 31 K CA 1.867 58.125 56.287 -0.047 0.000 0.935 31 K CB -0.458 31.932 32.500 -0.184 0.000 0.715 31 K HN 0.044 nan 8.250 nan 0.000 0.439 32 T N 0.535 115.118 114.554 0.048 0.000 2.812 32 T HA -0.029 4.324 4.350 0.004 0.000 0.264 32 T C 1.895 176.552 174.700 -0.073 0.000 1.042 32 T CA 1.045 63.172 62.100 0.046 0.000 1.140 32 T CB -0.274 68.608 68.868 0.022 0.000 0.870 32 T HN 0.359 nan 8.240 nan 0.000 0.445 33 A N 1.719 124.571 122.820 0.052 0.000 1.908 33 A HA -0.180 4.142 4.320 0.004 0.000 0.218 33 A C 2.238 179.886 177.584 0.106 0.000 1.181 33 A CA 2.103 54.228 52.037 0.146 0.000 0.627 33 A CB -0.626 18.457 19.000 0.139 0.000 0.818 33 A HN 0.464 nan 8.150 nan 0.000 0.445 34 E N 0.437 120.670 120.200 0.054 0.000 2.072 34 E HA -0.183 4.170 4.350 0.004 0.000 0.191 34 E C 1.802 178.367 176.600 -0.058 0.000 0.985 34 E CA 1.537 57.945 56.400 0.014 0.000 0.801 34 E CB -0.485 29.229 29.700 0.024 0.000 0.750 34 E HN 0.603 nan 8.360 nan 0.000 0.452 35 N N -0.609 118.031 118.700 -0.099 0.000 2.021 35 N HA -0.238 4.505 4.740 0.004 0.000 0.198 35 N C 1.651 177.140 175.510 -0.034 0.000 1.041 35 N CA 1.990 54.932 53.050 -0.180 0.000 0.862 35 N CB -0.631 37.770 38.487 -0.143 0.000 1.048 35 N HN 0.292 nan 8.380 nan 0.000 0.427 36 F N 0.996 120.907 119.950 -0.065 0.000 2.186 36 F HA 0.041 4.569 4.527 0.003 0.000 0.299 36 F C 2.591 178.401 175.800 0.016 0.000 1.090 36 F CA 1.075 59.110 58.000 0.058 0.000 1.307 36 F CB -0.256 38.839 39.000 0.158 0.000 1.019 36 F HN 0.023 nan 8.300 nan 0.000 0.489 37 R N 0.385 120.982 120.500 0.162 0.000 2.073 37 R HA -0.158 4.185 4.340 0.004 0.000 0.234 37 R C 2.311 178.543 176.300 -0.114 0.000 1.134 37 R CA 1.439 57.564 56.100 0.042 0.000 0.952 37 R CB -0.673 29.657 30.300 0.050 0.000 0.850 37 R HN 0.367 nan 8.270 nan 0.000 0.433 38 A N 0.998 123.721 122.820 -0.161 0.000 1.898 38 A HA -0.081 4.242 4.320 0.004 0.000 0.216 38 A C 2.220 179.585 177.584 -0.365 0.000 1.181 38 A CA 0.970 52.859 52.037 -0.247 0.000 0.620 38 A CB -0.453 18.384 19.000 -0.271 0.000 0.819 38 A HN 0.334 nan 8.150 nan 0.000 0.442 39 L N -0.224 120.736 121.223 -0.438 0.000 2.191 39 L HA -0.143 4.200 4.340 0.004 0.000 0.212 39 L C 2.595 179.068 176.870 -0.662 0.000 1.103 39 L CA 1.330 55.746 54.840 -0.706 0.000 0.769 39 L CB -0.254 41.168 42.059 -1.061 0.000 0.908 39 L HN 0.298 nan 8.230 nan 0.000 0.438 40 S N -1.212 114.235 115.700 -0.421 0.000 2.436 40 S HA -0.108 4.365 4.470 0.004 0.000 0.228 40 S C 2.027 176.488 174.600 -0.231 0.000 1.014 40 S CA 1.429 59.497 58.200 -0.220 0.000 0.950 40 S CB -0.161 62.954 63.200 -0.142 0.000 0.784 40 S HN 0.636 nan 8.310 nan 0.000 0.504 41 T N -1.516 112.897 114.554 -0.235 0.000 3.054 41 T HA 0.319 4.672 4.350 0.004 0.000 0.259 41 T C 1.633 176.201 174.700 -0.221 0.000 1.092 41 T CA 0.949 62.933 62.100 -0.193 0.000 1.121 41 T CB -0.220 68.557 68.868 -0.151 0.000 0.912 41 T HN 0.508 nan 8.240 nan 0.000 0.489 42 G N 2.427 111.041 108.800 -0.311 0.000 2.148 42 G HA2 -0.338 3.625 3.960 0.004 0.000 0.254 42 G HA3 -0.338 3.625 3.960 0.004 0.000 0.254 42 G C 0.630 175.326 174.900 -0.340 0.000 0.981 42 G CA 0.577 45.468 45.100 -0.348 0.000 0.670 42 G HN 0.803 nan 8.290 nan 0.000 0.528 43 E N -0.222 119.790 120.200 -0.313 0.000 2.409 43 E HA -0.012 4.341 4.350 0.004 0.000 0.198 43 E C 1.639 178.047 176.600 -0.319 0.000 1.024 43 E CA 0.776 57.020 56.400 -0.259 0.000 0.861 43 E CB -0.069 29.513 29.700 -0.197 0.000 0.788 43 E HN 0.335 nan 8.360 nan 0.000 0.521 44 K N 0.054 120.143 120.400 -0.518 0.000 2.404 44 K HA 0.117 4.439 4.320 0.004 0.000 0.194 44 K C 1.129 177.360 176.600 -0.614 0.000 1.023 44 K CA 0.649 56.563 56.287 -0.621 0.000 1.094 44 K CB 1.070 32.982 32.500 -0.980 0.000 0.841 44 K HN 0.376 nan 8.250 nan 0.000 0.523 45 G N 1.699 110.209 108.800 -0.483 0.000 2.176 45 G HA2 -0.247 3.716 3.960 0.004 0.000 0.232 45 G HA3 -0.247 3.716 3.960 0.004 0.000 0.232 45 G C -0.019 174.809 174.900 -0.120 0.000 0.986 45 G CA 0.255 45.222 45.100 -0.222 0.000 0.643 45 G HN 0.317 nan 8.290 nan 0.000 0.522 46 F N -1.930 117.898 119.950 -0.204 0.000 2.668 46 F HA 0.878 5.407 4.527 0.004 0.000 0.309 46 F C 0.391 175.838 175.800 -0.588 0.000 1.117 46 F CA -0.749 57.070 58.000 -0.301 0.000 0.951 46 F CB 1.080 39.991 39.000 -0.148 0.000 1.323 46 F HN 1.078 nan 8.300 nan 0.000 0.451 47 G N 0.015 108.362 108.800 -0.756 0.000 2.335 47 G HA2 0.200 4.163 3.960 0.004 0.000 0.291 47 G HA3 0.200 4.163 3.960 0.004 0.000 0.291 47 G C -1.253 173.110 174.900 -0.895 0.000 1.261 47 G CA -0.586 43.872 45.100 -1.071 0.000 0.871 47 G HN 0.586 nan 8.290 nan 0.000 0.491 48 Y N 0.729 120.745 120.300 -0.473 0.000 2.421 48 Y HA 0.143 4.694 4.550 0.003 0.000 0.292 48 Y C 1.970 177.725 175.900 -0.242 0.000 1.136 48 Y CA 0.764 58.694 58.100 -0.284 0.000 1.255 48 Y CB -0.113 38.147 38.460 -0.332 0.000 0.991 48 Y HN 0.414 nan 8.280 nan 0.000 0.552 49 K N 0.500 120.836 120.400 -0.107 0.000 2.491 49 K HA 0.162 4.485 4.320 0.004 0.000 0.279 49 K C 1.222 177.809 176.600 -0.021 0.000 1.026 49 K CA 1.055 57.292 56.287 -0.082 0.000 1.070 49 K CB -0.190 32.259 32.500 -0.086 0.000 0.887 49 K HN 0.510 nan 8.250 nan 0.000 0.481 50 G N 2.288 111.083 108.800 -0.008 0.000 2.179 50 G HA2 -0.321 3.641 3.960 0.004 0.000 0.260 50 G HA3 -0.321 3.641 3.960 0.004 0.000 0.260 50 G C 0.056 174.992 174.900 0.060 0.000 0.977 50 G CA 0.509 45.621 45.100 0.021 0.000 0.641 50 G HN 0.918 nan 8.290 nan 0.000 0.533 51 S N -0.740 115.016 115.700 0.093 0.000 2.681 51 S HA 0.751 5.223 4.470 0.004 0.000 0.270 51 S C 0.705 175.356 174.600 0.086 0.000 1.209 51 S CA 0.104 58.413 58.200 0.181 0.000 0.988 51 S CB 2.029 65.392 63.200 0.272 0.000 1.006 51 S HN 1.831 nan 8.310 nan 0.000 0.558 52 C N -0.200 119.168 119.300 0.114 0.000 2.719 52 C HA 0.832 5.295 4.460 0.004 0.000 0.327 52 C C -0.769 174.239 174.990 0.030 0.000 1.238 52 C CA -1.260 57.822 59.018 0.107 0.000 1.727 52 C CB -0.200 27.615 27.740 0.125 0.000 2.256 52 C HN 0.736 nan 8.230 nan 0.000 0.489 53 F N 2.724 122.717 119.950 0.071 0.000 2.375 53 F HA 0.345 4.874 4.527 0.004 0.000 0.362 53 F C 1.889 177.698 175.800 0.016 0.000 1.129 53 F CA -0.050 57.957 58.000 0.013 0.000 1.154 53 F CB 0.393 39.407 39.000 0.023 0.000 1.205 53 F HN 0.830 nan 8.300 nan 0.000 0.513 54 H N 2.243 121.370 119.070 0.096 0.000 2.592 54 H HA 0.265 4.822 4.556 0.001 0.000 0.265 54 H C 0.237 175.615 175.328 0.083 0.000 0.955 54 H CA -0.077 56.019 56.048 0.080 0.000 1.175 54 H CB 0.515 30.301 29.762 0.039 0.000 1.433 54 H HN 0.477 nan 8.280 nan 0.000 0.537 55 R N 1.288 121.566 120.500 -0.371 0.000 2.521 55 R HA 0.423 4.766 4.340 0.004 0.000 0.295 55 R C -1.647 174.614 176.300 -0.064 0.000 1.183 55 R CA -0.369 55.626 56.100 -0.175 0.000 0.957 55 R CB 1.019 31.161 30.300 -0.265 0.000 1.171 55 R HN 0.119 nan 8.270 nan 0.000 0.494 56 I N 6.455 127.046 120.570 0.034 0.000 2.389 56 I HA 0.389 4.562 4.170 0.004 0.000 0.288 56 I C -0.321 175.847 176.117 0.085 0.000 0.999 56 I CA -0.801 60.539 61.300 0.067 0.000 1.129 56 I CB 1.949 40.007 38.000 0.097 0.000 1.288 56 I HN 0.504 nan 8.210 nan 0.000 0.444 57 I N 8.278 128.912 120.570 0.106 0.000 2.411 57 I HA 0.318 4.491 4.170 0.004 0.000 0.284 57 I C -2.415 173.799 176.117 0.162 0.000 1.012 57 I CA -2.067 59.328 61.300 0.157 0.000 1.119 57 I CB 1.852 40.014 38.000 0.271 0.000 1.261 57 I HN 0.185 nan 8.210 nan 0.000 0.448 58 P HA 0.102 nan 4.420 nan 0.000 0.268 58 P C 0.933 178.309 177.300 0.127 0.000 1.204 58 P CA 0.636 63.791 63.100 0.093 0.000 0.768 58 P CB 0.741 32.472 31.700 0.052 0.000 0.842 59 G N 1.007 109.885 108.800 0.130 0.000 2.199 59 G HA2 -0.338 3.625 3.960 0.004 0.000 0.254 59 G HA3 -0.338 3.625 3.960 0.004 0.000 0.254 59 G C 0.275 175.340 174.900 0.276 0.000 0.982 59 G CA 0.330 45.526 45.100 0.159 0.000 0.632 59 G HN 0.522 nan 8.290 nan 0.000 0.529 60 F N 0.395 120.390 119.950 0.074 0.000 1.941 60 F HA 0.720 5.246 4.527 -0.002 0.000 0.230 60 F C 0.420 176.262 175.800 0.071 0.000 1.181 60 F CA 1.524 59.574 58.000 0.084 0.000 1.294 60 F CB 0.293 39.343 39.000 0.083 0.000 1.748 60 F HN 0.500 nan 8.300 nan 0.000 0.419 61 M N -0.265 119.245 119.600 -0.150 0.000 2.790 61 M HA 0.491 4.974 4.480 0.004 0.000 0.272 61 M C -2.044 174.227 176.300 -0.047 0.000 1.168 61 M CA -1.030 54.158 55.300 -0.187 0.000 0.829 61 M CB 1.748 34.061 32.600 -0.479 0.000 1.675 61 M HN -0.042 nan 8.290 nan 0.000 0.505 62 C N 1.650 120.985 119.300 0.058 0.000 2.281 62 C HA 0.771 5.233 4.460 0.004 0.000 0.323 62 C C -0.414 174.736 174.990 0.268 0.000 1.270 62 C CA -0.362 58.734 59.018 0.129 0.000 1.559 62 C CB 0.682 28.441 27.740 0.032 0.000 2.239 62 C HN 0.874 nan 8.230 nan 0.000 0.488 63 Q N 2.043 121.919 119.800 0.127 0.000 2.274 63 Q HA 0.696 5.039 4.340 0.004 0.000 0.260 63 Q C 0.020 175.810 176.000 -0.349 0.000 0.974 63 Q CA -0.078 55.670 55.803 -0.092 0.000 0.876 63 Q CB 1.714 30.315 28.738 -0.228 0.000 1.297 63 Q HN 0.968 nan 8.270 nan 0.000 0.446 64 G N 0.071 108.346 108.800 -0.874 0.000 2.846 64 G HA2 0.548 4.510 3.960 0.004 0.000 0.299 64 G HA3 0.548 4.510 3.960 0.004 0.000 0.299 64 G C 0.133 174.489 174.900 -0.907 0.000 1.242 64 G CA -0.153 44.357 45.100 -0.983 0.000 0.800 64 G HN 1.179 nan 8.290 nan 0.000 0.538 65 G N -0.605 107.922 108.800 -0.455 0.000 2.175 65 G HA2 -0.207 3.756 3.960 0.004 0.000 0.244 65 G HA3 -0.207 3.756 3.960 0.004 0.000 0.244 65 G C 0.239 175.313 174.900 0.290 0.000 0.982 65 G CA 0.860 46.068 45.100 0.179 0.000 0.641 65 G HN 1.046 nan 8.290 nan 0.000 0.527 66 D N 0.901 121.339 120.400 0.064 0.000 2.558 66 D HA 0.413 5.056 4.640 0.004 0.000 0.221 66 D C 1.471 177.665 176.300 -0.175 0.000 1.143 66 D CA -0.944 52.980 54.000 -0.127 0.000 1.010 66 D CB -0.907 39.755 40.800 -0.230 0.000 1.068 66 D HN 0.393 nan 8.370 nan 0.000 0.511 67 F N 0.571 120.486 119.950 -0.058 0.000 2.811 67 F HA 0.128 4.659 4.527 0.007 0.000 0.301 67 F C 1.709 177.315 175.800 -0.322 0.000 1.151 67 F CA 0.388 58.311 58.000 -0.128 0.000 1.412 67 F CB -0.628 38.402 39.000 0.050 0.000 1.113 67 F HN 0.135 nan 8.300 nan 0.000 0.579 68 T N -3.239 110.937 114.554 -0.629 0.000 3.037 68 T HA 0.238 4.591 4.350 0.004 0.000 0.252 68 T C 1.709 176.149 174.700 -0.434 0.000 1.073 68 T CA 0.382 62.217 62.100 -0.441 0.000 1.091 68 T CB 0.048 68.650 68.868 -0.444 0.000 0.935 68 T HN 0.265 nan 8.240 nan 0.000 0.488 69 R N -0.860 119.311 120.500 -0.548 0.000 2.635 69 R HA 0.267 4.610 4.340 0.004 0.000 0.241 69 R C 0.015 176.178 176.300 -0.229 0.000 0.941 69 R CA 0.175 56.085 56.100 -0.316 0.000 1.014 69 R CB 0.147 30.301 30.300 -0.243 0.000 1.517 69 R HN 0.427 nan 8.270 nan 0.000 0.594 70 H N -0.528 118.475 119.070 -0.113 0.000 3.080 70 H HA -0.158 4.401 4.556 0.005 0.000 0.254 70 H C -0.438 174.782 175.328 -0.180 0.000 1.179 70 H CA 1.403 57.393 56.048 -0.097 0.000 1.144 70 H CB -1.769 27.976 29.762 -0.028 0.000 1.261 70 H HN 0.486 nan 8.280 nan 0.000 0.333 71 N N -1.551 116.988 118.700 -0.268 0.000 2.036 71 N HA 0.245 4.987 4.740 0.004 0.000 0.228 71 N C 1.381 176.591 175.510 -0.501 0.000 1.368 71 N CA 0.880 53.743 53.050 -0.312 0.000 0.846 71 N CB 0.609 39.027 38.487 -0.115 0.000 1.145 71 N HN 0.374 nan 8.380 nan 0.000 0.502 72 G N -0.018 108.361 108.800 -0.702 0.000 2.175 72 G HA2 -0.342 3.621 3.960 0.004 0.000 0.244 72 G HA3 -0.342 3.621 3.960 0.004 0.000 0.244 72 G C 0.919 175.727 174.900 -0.153 0.000 0.982 72 G CA 0.897 45.767 45.100 -0.385 0.000 0.641 72 G HN 0.743 nan 8.290 nan 0.000 0.527 73 T N -1.789 112.664 114.554 -0.169 0.000 3.037 73 T HA 0.534 4.886 4.350 0.004 0.000 0.251 73 T C 1.533 176.151 174.700 -0.135 0.000 1.079 73 T CA 1.341 63.373 62.100 -0.114 0.000 1.067 73 T CB 0.799 69.610 68.868 -0.095 0.000 0.948 73 T HN 1.286 nan 8.240 nan 0.000 0.496 74 G N -0.001 108.684 108.800 -0.193 0.000 2.857 74 G HA2 0.631 4.593 3.960 0.004 0.000 0.217 74 G HA3 0.631 4.593 3.960 0.004 0.000 0.217 74 G C 0.225 174.969 174.900 -0.259 0.000 1.357 74 G CA -0.451 44.506 45.100 -0.238 0.000 1.033 74 G HN 1.122 nan 8.290 nan 0.000 0.571 75 G N -1.313 107.238 108.800 -0.415 0.000 2.629 75 G HA2 0.457 4.419 3.960 0.004 0.000 0.686 75 G HA3 0.457 4.419 3.960 0.004 0.000 0.686 75 G C -0.645 174.027 174.900 -0.379 0.000 1.232 75 G CA 0.114 44.906 45.100 -0.513 0.000 0.803 75 G HN 1.457 nan 8.290 nan 0.000 0.638 76 K N -1.229 118.973 120.400 -0.331 0.000 2.578 76 K HA 0.756 5.079 4.320 0.004 0.000 0.269 76 K C -0.019 176.662 176.600 0.136 0.000 0.941 76 K CA -0.236 55.990 56.287 -0.100 0.000 0.847 76 K CB 1.438 33.808 32.500 -0.217 0.000 1.397 76 K HN 1.686 nan 8.250 nan 0.000 0.422 77 S N 1.576 117.379 115.700 0.171 0.000 2.672 77 S HA 0.283 4.756 4.470 0.004 0.000 0.276 77 S C 1.451 176.108 174.600 0.095 0.000 1.207 77 S CA -0.662 57.664 58.200 0.210 0.000 1.002 77 S CB 0.308 63.746 63.200 0.397 0.000 0.998 77 S HN 0.808 nan 8.310 nan 0.000 0.542 78 I N -1.952 118.510 120.570 -0.180 0.000 3.083 78 I HA 0.023 4.195 4.170 0.004 0.000 0.273 78 I C 0.801 176.738 176.117 -0.300 0.000 1.297 78 I CA 0.791 61.944 61.300 -0.246 0.000 1.452 78 I CB -0.611 37.080 38.000 -0.515 0.000 1.078 78 I HN 0.586 nan 8.210 nan 0.000 0.484 79 Y N 2.240 122.559 120.300 0.033 0.000 2.511 79 Y HA 0.377 4.928 4.550 0.003 0.000 0.279 79 Y C 2.081 178.005 175.900 0.041 0.000 1.157 79 Y CA 0.063 58.165 58.100 0.003 0.000 1.300 79 Y CB -0.254 38.170 38.460 -0.060 0.000 1.052 79 Y HN 0.395 nan 8.280 nan 0.000 0.529 80 G N 0.340 109.230 108.800 0.149 0.000 2.157 80 G HA2 -0.234 3.729 3.960 0.004 0.000 0.248 80 G HA3 -0.234 3.729 3.960 0.004 0.000 0.248 80 G C -0.011 174.942 174.900 0.088 0.000 0.979 80 G CA 0.271 45.427 45.100 0.094 0.000 0.650 80 G HN 0.503 nan 8.290 nan 0.000 0.529 81 E N -1.470 118.814 120.200 0.140 0.000 2.403 81 E HA 0.563 4.916 4.350 0.004 0.000 0.280 81 E C -0.932 175.790 176.600 0.203 0.000 1.101 81 E CA -1.400 55.075 56.400 0.126 0.000 0.856 81 E CB 0.525 30.288 29.700 0.105 0.000 1.303 81 E HN -0.034 nan 8.360 nan 0.000 0.441 82 K N 0.948 121.438 120.400 0.151 0.000 2.319 82 K HA 0.343 4.666 4.320 0.004 0.000 0.265 82 K C -0.117 176.634 176.600 0.251 0.000 1.000 82 K CA -0.003 56.385 56.287 0.168 0.000 0.943 82 K CB -0.025 32.501 32.500 0.043 0.000 0.950 82 K HN 0.499 nan 8.250 nan 0.000 0.485 83 F N -1.131 118.865 119.950 0.077 0.000 2.618 83 F HA 0.402 4.938 4.527 0.015 0.000 0.332 83 F C 0.367 176.169 175.800 0.003 0.000 1.061 83 F CA -1.401 56.616 58.000 0.028 0.000 0.974 83 F CB 0.379 39.397 39.000 0.031 0.000 1.310 83 F HN 0.385 nan 8.300 nan 0.000 0.491 84 E N 0.195 120.470 120.200 0.125 0.000 2.418 84 E HA 0.023 4.376 4.350 0.004 0.000 0.261 84 E C -1.013 175.551 176.600 -0.060 0.000 1.070 84 E CA -0.285 56.122 56.400 0.010 0.000 0.931 84 E CB 0.157 29.874 29.700 0.028 0.000 0.954 84 E HN 0.543 nan 8.360 nan 0.000 0.439 85 D N 2.446 122.775 120.400 -0.118 0.000 2.349 85 D HA -0.028 4.615 4.640 0.004 0.000 0.266 85 D C 0.885 177.047 176.300 -0.230 0.000 1.293 85 D CA 0.217 54.084 54.000 -0.221 0.000 0.926 85 D CB 0.819 41.435 40.800 -0.306 0.000 1.090 85 D HN 0.623 nan 8.370 nan 0.000 0.502 86 E N 2.871 122.982 120.200 -0.147 0.000 2.023 86 E HA -0.231 4.122 4.350 0.004 0.000 0.196 86 E C 0.203 176.696 176.600 -0.179 0.000 1.003 86 E CA 1.301 57.642 56.400 -0.098 0.000 0.809 86 E CB 0.321 30.011 29.700 -0.017 0.000 0.755 86 E HN 0.660 nan 8.360 nan 0.000 0.449 87 N N -3.128 115.401 118.700 -0.284 0.000 3.179 87 N HA 0.146 4.889 4.740 0.004 0.000 0.250 87 N C -1.420 173.830 175.510 -0.433 0.000 1.507 87 N CA -0.683 52.182 53.050 -0.309 0.000 0.883 87 N CB 0.132 38.562 38.487 -0.096 0.000 1.435 87 N HN -0.058 nan 8.380 nan 0.000 0.532 88 F N -0.191 119.786 119.950 0.045 0.000 2.818 88 F HA 0.548 5.078 4.527 0.005 0.000 0.369 88 F C 0.836 176.653 175.800 0.029 0.000 1.327 88 F CA -0.685 57.344 58.000 0.049 0.000 1.211 88 F CB -0.105 38.932 39.000 0.062 0.000 1.036 88 F HN 0.470 nan 8.300 nan 0.000 0.510 89 I N -0.370 120.273 120.570 0.121 0.000 2.333 89 I HA -0.104 4.069 4.170 0.004 0.000 0.246 89 I C 0.845 176.984 176.117 0.037 0.000 1.106 89 I CA 0.886 62.225 61.300 0.065 0.000 1.411 89 I CB 0.159 38.170 38.000 0.019 0.000 1.082 89 I HN -0.027 nan 8.210 nan 0.000 0.420 90 L N 1.397 122.634 121.223 0.022 0.000 2.350 90 L HA 0.244 4.587 4.340 0.004 0.000 0.275 90 L C -0.029 176.816 176.870 -0.041 0.000 1.099 90 L CA -0.182 54.636 54.840 -0.037 0.000 0.808 90 L CB 0.781 42.808 42.059 -0.054 0.000 1.149 90 L HN 0.032 nan 8.230 nan 0.000 0.442 91 K N 0.589 120.953 120.400 -0.060 0.000 2.185 91 K HA 0.393 4.716 4.320 0.004 0.000 0.240 91 K C -0.942 175.598 176.600 -0.100 0.000 0.983 91 K CA -0.981 55.282 56.287 -0.040 0.000 0.873 91 K CB 1.205 33.719 32.500 0.024 0.000 1.118 91 K HN 0.439 nan 8.250 nan 0.000 0.441 92 H N 0.944 120.017 119.070 0.005 0.000 2.982 92 H HA 0.024 4.583 4.556 0.005 0.000 0.261 92 H C 0.748 176.056 175.328 -0.033 0.000 1.603 92 H CA -0.046 55.984 56.048 -0.030 0.000 1.398 92 H CB -0.131 29.592 29.762 -0.065 0.000 1.693 92 H HN 0.636 nan 8.280 nan 0.000 0.535 93 T N -0.900 113.687 114.554 0.054 0.000 3.100 93 T HA 0.348 4.700 4.350 0.004 0.000 0.253 93 T C 1.087 175.811 174.700 0.039 0.000 1.118 93 T CA 0.230 62.353 62.100 0.039 0.000 1.058 93 T CB 0.459 69.338 68.868 0.018 0.000 0.953 93 T HN 0.617 nan 8.240 nan 0.000 0.515 94 G N 0.949 109.773 108.800 0.039 0.000 2.320 94 G HA2 0.438 4.400 3.960 0.004 0.000 0.297 94 G HA3 0.438 4.400 3.960 0.004 0.000 0.297 94 G C -3.396 171.522 174.900 0.031 0.000 1.344 94 G CA -1.187 43.935 45.100 0.036 0.000 0.851 94 G HN -0.020 nan 8.290 nan 0.000 0.567 95 P HA 0.394 nan 4.420 nan 0.000 0.268 95 P C 1.012 178.321 177.300 0.015 0.000 1.205 95 P CA 2.000 65.117 63.100 0.028 0.000 0.771 95 P CB 1.057 32.773 31.700 0.028 0.000 0.858 96 G N 2.103 110.911 108.800 0.013 0.000 2.194 96 G HA2 -0.189 3.773 3.960 0.004 0.000 0.236 96 G HA3 -0.189 3.773 3.960 0.004 0.000 0.236 96 G C 0.200 175.085 174.900 -0.024 0.000 0.987 96 G CA -0.556 44.545 45.100 0.002 0.000 0.635 96 G HN 0.448 nan 8.290 nan 0.000 0.520 97 I N 1.297 121.842 120.570 -0.041 0.000 2.618 97 I HA 0.315 4.488 4.170 0.004 0.000 0.284 97 I C 0.459 176.432 176.117 -0.240 0.000 1.146 97 I CA -0.235 60.997 61.300 -0.114 0.000 1.425 97 I CB 1.017 38.972 38.000 -0.074 0.000 1.383 97 I HN 0.191 nan 8.210 nan 0.000 0.562 98 L N 7.034 127.994 121.223 -0.438 0.000 2.313 98 L HA 0.504 4.846 4.340 0.004 0.000 0.283 98 L C -0.191 176.178 176.870 -0.835 0.000 1.013 98 L CA 0.352 54.768 54.840 -0.707 0.000 0.816 98 L CB 1.469 42.895 42.059 -1.055 0.000 1.236 98 L HN 0.648 nan 8.230 nan 0.000 0.419 99 S N 5.171 120.455 115.700 -0.692 0.000 2.564 99 S HA 0.697 5.170 4.470 0.004 0.000 0.274 99 S C -0.726 173.850 174.600 -0.040 0.000 1.124 99 S CA -0.861 57.094 58.200 -0.408 0.000 0.869 99 S CB 1.131 63.944 63.200 -0.646 0.000 1.105 99 S HN 0.565 nan 8.310 nan 0.000 0.472 100 M N 3.095 122.898 119.600 0.337 0.000 2.217 100 M HA 0.396 4.879 4.480 0.004 0.000 0.354 100 M C 0.439 177.096 176.300 0.595 0.000 1.225 100 M CA -0.275 55.267 55.300 0.404 0.000 1.137 100 M CB 0.443 33.181 32.600 0.229 0.000 1.576 100 M HN 0.805 nan 8.290 nan 0.000 0.461 101 A N 4.645 127.791 122.820 0.544 0.000 2.327 101 A HA 0.624 4.947 4.320 0.004 0.000 0.283 101 A C -0.017 177.768 177.584 0.335 0.000 1.127 101 A CA -0.527 51.808 52.037 0.497 0.000 0.810 101 A CB 0.147 19.337 19.000 0.316 0.000 1.066 101 A HN 0.939 nan 8.150 nan 0.000 0.492 102 N N -0.555 118.318 118.700 0.288 0.000 2.902 102 N HA 0.661 5.404 4.740 0.004 0.000 0.268 102 N C -0.724 174.846 175.510 0.100 0.000 1.450 102 N CA -0.171 52.955 53.050 0.127 0.000 0.819 102 N CB 1.646 40.174 38.487 0.069 0.000 1.540 102 N HN 0.584 nan 8.380 nan 0.000 0.545 103 A N -0.774 122.073 122.820 0.044 0.000 2.985 103 A HA 0.798 5.121 4.320 0.004 0.000 0.303 103 A C 0.502 178.095 177.584 0.015 0.000 1.048 103 A CA 0.058 52.116 52.037 0.035 0.000 1.016 103 A CB -1.258 17.753 19.000 0.019 0.000 1.118 103 A HN 1.498 nan 8.150 nan 0.000 0.529 104 G N 0.304 109.109 108.800 0.007 0.000 2.440 104 G HA2 0.155 4.118 3.960 0.004 0.000 0.684 104 G HA3 0.155 4.118 3.960 0.004 0.000 0.684 104 G C -3.497 171.399 174.900 -0.006 0.000 1.309 104 G CA -0.763 44.335 45.100 -0.003 0.000 0.931 104 G HN 0.178 nan 8.290 nan 0.000 0.612 105 P HA 0.185 nan 4.420 nan 0.000 0.265 105 P C 0.246 177.556 177.300 0.017 0.000 1.193 105 P CA 0.306 63.426 63.100 0.033 0.000 0.765 105 P CB 0.217 31.944 31.700 0.045 0.000 0.823 106 N N -0.076 118.630 118.700 0.010 0.000 2.735 106 N HA -0.145 4.598 4.740 0.004 0.000 0.248 106 N C -0.170 175.305 175.510 -0.059 0.000 1.083 106 N CA 1.604 54.635 53.050 -0.032 0.000 0.703 106 N CB -2.170 36.314 38.487 -0.005 0.000 1.005 106 N HN 0.654 nan 8.380 nan 0.000 0.550 107 T N -3.102 111.403 114.554 -0.082 0.000 3.630 107 T HA 0.219 4.571 4.350 0.004 0.000 0.238 107 T C -0.166 174.447 174.700 -0.145 0.000 1.195 107 T CA -0.768 61.282 62.100 -0.085 0.000 1.433 107 T CB 0.211 69.058 68.868 -0.034 0.000 0.940 107 T HN 0.020 nan 8.240 nan 0.000 0.641 108 N N 0.962 119.451 118.700 -0.352 0.000 2.488 108 N HA 0.449 5.191 4.740 0.004 0.000 0.274 108 N C 0.734 176.053 175.510 -0.319 0.000 1.111 108 N CA -0.001 52.750 53.050 -0.499 0.000 0.974 108 N CB 1.929 39.736 38.487 -1.135 0.000 1.089 108 N HN 0.637 nan 8.380 nan 0.000 0.465 109 G N 0.563 109.342 108.800 -0.036 0.000 2.694 109 G HA2 0.035 3.997 3.960 0.004 0.000 0.212 109 G HA3 0.035 3.997 3.960 0.004 0.000 0.212 109 G C 0.730 175.797 174.900 0.277 0.000 2.030 109 G CA 0.065 45.249 45.100 0.140 0.000 0.731 109 G HN 0.534 nan 8.290 nan 0.000 0.795 110 S N -0.949 114.905 115.700 0.256 0.000 2.589 110 S HA 0.260 4.733 4.470 0.004 0.000 0.235 110 S C 0.686 175.616 174.600 0.550 0.000 1.051 110 S CA -0.149 58.321 58.200 0.450 0.000 0.978 110 S CB 0.117 63.611 63.200 0.491 0.000 0.929 110 S HN 0.385 nan 8.310 nan 0.000 0.523 111 Q N 1.427 121.420 119.800 0.321 0.000 2.330 111 Q HA 0.439 4.781 4.340 0.004 0.000 0.279 111 Q C -0.734 175.480 176.000 0.356 0.000 1.024 111 Q CA 0.201 56.151 55.803 0.245 0.000 0.900 111 Q CB 0.385 29.206 28.738 0.138 0.000 1.221 111 Q HN 0.674 nan 8.270 nan 0.000 0.396 112 F N 0.313 120.433 119.950 0.283 0.000 2.664 112 F HA 0.795 5.324 4.527 0.005 0.000 0.317 112 F C -1.351 174.641 175.800 0.321 0.000 1.108 112 F CA -1.710 56.475 58.000 0.308 0.000 0.957 112 F CB 1.160 40.376 39.000 0.359 0.000 1.365 112 F HN 0.412 nan 8.300 nan 0.000 0.475 113 F N -0.024 120.057 119.950 0.218 0.000 2.613 113 F HA 0.841 5.371 4.527 0.005 0.000 0.310 113 F C -2.033 173.868 175.800 0.168 0.000 1.085 113 F CA -1.802 56.260 58.000 0.103 0.000 0.945 113 F CB 1.570 40.511 39.000 -0.098 0.000 1.298 113 F HN 0.488 nan 8.300 nan 0.000 0.455 114 I N 2.944 123.698 120.570 0.306 0.000 2.382 114 I HA 0.349 4.522 4.170 0.004 0.000 0.286 114 I C -0.619 175.582 176.117 0.140 0.000 1.002 114 I CA -0.728 60.671 61.300 0.165 0.000 1.135 114 I CB 1.417 39.581 38.000 0.274 0.000 1.288 114 I HN 0.712 nan 8.210 nan 0.000 0.448 115 C N 3.487 122.830 119.300 0.072 0.000 2.644 115 C HA 0.215 4.677 4.460 0.004 0.000 0.417 115 C C 1.756 176.772 174.990 0.043 0.000 1.304 115 C CA -0.223 58.828 59.018 0.055 0.000 2.035 115 C CB 0.224 27.992 27.740 0.047 0.000 2.673 115 C HN 0.876 nan 8.230 nan 0.000 0.602 116 T N -1.533 113.047 114.554 0.043 0.000 3.132 116 T HA 0.559 4.912 4.350 0.004 0.000 0.274 116 T C -0.001 174.743 174.700 0.074 0.000 1.011 116 T CA 0.374 62.507 62.100 0.055 0.000 0.899 116 T CB 0.051 68.952 68.868 0.056 0.000 1.089 116 T HN 1.074 nan 8.240 nan 0.000 0.543 117 A N 0.915 123.784 122.820 0.082 0.000 2.557 117 A HA 0.704 5.027 4.320 0.004 0.000 0.292 117 A C -1.463 176.163 177.584 0.070 0.000 1.139 117 A CA -1.230 50.866 52.037 0.099 0.000 0.665 117 A CB 0.932 20.031 19.000 0.164 0.000 1.285 117 A HN 0.252 nan 8.150 nan 0.000 0.433 118 K N 1.308 121.755 120.400 0.078 0.000 2.339 118 K HA 0.405 4.728 4.320 0.004 0.000 0.286 118 K C -0.165 176.400 176.600 -0.059 0.000 1.050 118 K CA 0.728 57.040 56.287 0.041 0.000 0.956 118 K CB 0.451 32.998 32.500 0.078 0.000 0.990 118 K HN 0.665 nan 8.250 nan 0.000 0.475 119 T N -0.114 114.283 114.554 -0.262 0.000 3.514 119 T HA 0.207 4.560 4.350 0.004 0.000 0.259 119 T C 0.266 174.489 174.700 -0.794 0.000 1.466 119 T CA -0.736 60.807 62.100 -0.928 0.000 1.562 119 T CB 0.180 68.584 68.868 -0.773 0.000 0.924 119 T HN 0.400 nan 8.240 nan 0.000 0.678 120 E N 0.686 120.690 120.200 -0.327 0.000 2.265 120 E HA -0.057 4.296 4.350 0.004 0.000 0.196 120 E C 1.118 177.732 176.600 0.023 0.000 0.996 120 E CA 1.505 57.886 56.400 -0.030 0.000 0.832 120 E CB -0.384 29.387 29.700 0.119 0.000 0.756 120 E HN 1.001 nan 8.360 nan 0.000 0.491 121 W N -0.007 121.322 121.300 0.048 0.000 2.825 121 W HA 0.082 4.737 4.660 -0.009 0.000 0.243 121 W C 0.823 177.356 176.519 0.023 0.000 1.293 121 W CA 0.172 57.535 57.345 0.029 0.000 1.403 121 W CB -0.369 29.100 29.460 0.016 0.000 1.134 121 W HN -0.068 nan 8.180 nan 0.000 0.666 122 L N 1.065 122.056 121.223 -0.387 0.000 2.554 122 L HA 0.058 4.400 4.340 0.004 0.000 0.226 122 L C 0.349 177.219 176.870 -0.000 0.000 1.137 122 L CA 0.131 54.807 54.840 -0.273 0.000 0.863 122 L CB -0.786 40.803 42.059 -0.784 0.000 0.985 122 L HN -0.198 nan 8.230 nan 0.000 0.451 123 D N 1.519 121.986 120.400 0.112 0.000 2.458 123 D HA 0.377 5.019 4.640 0.004 0.000 0.243 123 D C 0.829 177.115 176.300 -0.024 0.000 1.146 123 D CA 1.188 55.314 54.000 0.210 0.000 0.877 123 D CB 0.875 41.772 40.800 0.161 0.000 1.176 123 D HN 0.264 nan 8.370 nan 0.000 0.461 127 V N 3.503 123.726 119.914 0.514 0.000 2.439 127 V HA 0.041 4.164 4.120 0.004 0.000 0.271 127 V C 0.683 176.940 176.094 0.272 0.000 1.040 127 V CA -0.347 62.137 62.300 0.306 0.000 1.002 127 V CB 0.789 32.670 31.823 0.097 0.000 1.000 127 V HN 0.359 nan 8.190 nan 0.000 0.477 128 V N 7.321 127.305 119.914 0.117 0.000 2.555 128 V HA 0.209 4.332 4.120 0.004 0.000 0.286 128 V C 0.538 176.732 176.094 0.167 0.000 1.044 128 V CA 0.286 62.568 62.300 -0.029 0.000 1.026 128 V CB 0.609 32.294 31.823 -0.231 0.000 0.981 128 V HN 0.945 nan 8.190 nan 0.000 0.480 129 F N 1.922 121.831 119.950 -0.068 0.000 2.974 129 F HA 0.789 5.318 4.527 0.002 0.000 0.357 129 F C 0.425 176.054 175.800 -0.285 0.000 1.114 129 F CA 0.074 58.048 58.000 -0.044 0.000 1.099 129 F CB 0.102 39.056 39.000 -0.078 0.000 1.205 129 F HN 0.601 nan 8.300 nan 0.000 0.535 130 G N 1.094 109.362 108.800 -0.887 0.000 2.490 130 G HA2 0.529 4.491 3.960 0.004 0.000 0.308 130 G HA3 0.529 4.491 3.960 0.004 0.000 0.308 130 G C -2.093 172.347 174.900 -0.768 0.000 1.286 130 G CA -0.607 43.734 45.100 -1.264 0.000 0.825 130 G HN 0.439 nan 8.290 nan 0.000 0.479 131 K N -1.265 118.780 120.400 -0.592 0.000 2.562 131 K HA 0.658 4.980 4.320 0.004 0.000 0.267 131 K C -1.167 175.380 176.600 -0.088 0.000 0.938 131 K CA -0.899 55.266 56.287 -0.204 0.000 0.840 131 K CB 1.995 34.494 32.500 -0.002 0.000 1.390 131 K HN 0.461 nan 8.250 nan 0.000 0.428 132 V N 3.530 123.425 119.914 -0.032 0.000 2.599 132 V HA 0.006 4.129 4.120 0.004 0.000 0.300 132 V C 0.899 176.913 176.094 -0.134 0.000 1.034 132 V CA 0.311 62.526 62.300 -0.141 0.000 1.115 132 V CB 0.816 32.554 31.823 -0.142 0.000 0.934 132 V HN 0.827 nan 8.190 nan 0.000 0.485 133 K N 2.293 122.584 120.400 -0.182 0.000 2.225 133 K HA 0.218 4.541 4.320 0.004 0.000 0.204 133 K C 0.271 176.803 176.600 -0.113 0.000 1.047 133 K CA 0.270 56.490 56.287 -0.111 0.000 0.970 133 K CB 0.420 32.864 32.500 -0.093 0.000 0.939 133 K HN 0.599 nan 8.250 nan 0.000 0.472 134 E N -0.503 119.601 120.200 -0.160 0.000 2.288 134 E HA 0.302 4.655 4.350 0.004 0.000 0.268 134 E C -0.316 176.186 176.600 -0.164 0.000 0.885 134 E CA -0.365 55.958 56.400 -0.128 0.000 0.767 134 E CB 1.939 31.580 29.700 -0.098 0.000 1.220 134 E HN 0.408 nan 8.360 nan 0.000 0.427 135 G N 1.859 110.592 108.800 -0.111 0.000 2.140 135 G HA2 -0.285 3.677 3.960 0.004 0.000 0.211 135 G HA3 -0.285 3.677 3.960 0.004 0.000 0.211 135 G C 0.699 175.545 174.900 -0.090 0.000 1.013 135 G CA 0.455 45.498 45.100 -0.095 0.000 0.705 135 G HN 0.456 nan 8.290 nan 0.000 0.508 136 M N 1.803 121.356 119.600 -0.078 0.000 2.213 136 M HA -0.030 4.453 4.480 0.004 0.000 0.263 136 M C 2.424 178.707 176.300 -0.029 0.000 1.062 136 M CA 2.453 57.720 55.300 -0.054 0.000 1.105 136 M CB -0.480 32.096 32.600 -0.039 0.000 1.385 136 M HN 0.567 nan 8.290 nan 0.000 0.417 137 N N 0.306 118.991 118.700 -0.024 0.000 2.166 137 N HA -0.180 4.563 4.740 0.004 0.000 0.186 137 N C 1.456 176.966 175.510 0.001 0.000 1.019 137 N CA 1.697 54.741 53.050 -0.009 0.000 0.856 137 N CB -0.673 37.809 38.487 -0.007 0.000 0.993 137 N HN 0.333 nan 8.380 nan 0.000 0.426 138 I N 1.531 122.099 120.570 -0.004 0.000 2.286 138 I HA -0.141 4.031 4.170 0.004 0.000 0.248 138 I C 2.481 178.604 176.117 0.009 0.000 1.115 138 I CA 0.439 61.746 61.300 0.012 0.000 1.392 138 I CB -1.212 36.793 38.000 0.009 0.000 1.065 138 I HN -0.018 nan 8.210 nan 0.000 0.418 139 V N 0.611 120.519 119.914 -0.011 0.000 2.427 139 V HA -0.205 3.917 4.120 0.004 0.000 0.248 139 V C 2.405 178.501 176.094 0.004 0.000 1.051 139 V CA 1.379 63.670 62.300 -0.015 0.000 1.048 139 V CB -0.660 31.161 31.823 -0.003 0.000 0.666 139 V HN 0.414 nan 8.190 nan 0.000 0.456 140 E N 0.417 120.622 120.200 0.009 0.000 2.110 140 E HA -0.191 4.162 4.350 0.004 0.000 0.193 140 E C 2.338 178.949 176.600 0.019 0.000 0.988 140 E CA 1.307 57.715 56.400 0.013 0.000 0.804 140 E CB -0.288 29.417 29.700 0.008 0.000 0.745 140 E HN 0.610 nan 8.360 nan 0.000 0.458 141 A N 1.045 123.887 122.820 0.036 0.000 1.898 141 A HA -0.176 4.147 4.320 0.004 0.000 0.216 141 A C 2.149 179.824 177.584 0.153 0.000 1.181 141 A CA 1.207 53.285 52.037 0.068 0.000 0.620 141 A CB -0.456 18.606 19.000 0.103 0.000 0.819 141 A HN 0.134 nan 8.150 nan 0.000 0.442 142 M N -0.557 119.139 119.600 0.160 0.000 2.144 142 M HA -0.242 4.241 4.480 0.004 0.000 0.260 142 M C 1.937 178.357 176.300 0.200 0.000 1.067 142 M CA 1.798 57.224 55.300 0.209 0.000 1.095 142 M CB -0.540 32.039 32.600 -0.034 0.000 1.365 142 M HN 0.478 nan 8.290 nan 0.000 0.406 143 E N -0.139 120.108 120.200 0.078 0.000 2.160 143 E HA -0.189 4.164 4.350 0.004 0.000 0.195 143 E C 1.944 178.544 176.600 -0.000 0.000 0.991 143 E CA 0.761 57.188 56.400 0.046 0.000 0.810 143 E CB -0.067 29.648 29.700 0.025 0.000 0.742 143 E HN 0.419 nan 8.360 nan 0.000 0.466 144 R N -0.199 120.234 120.500 -0.112 0.000 2.285 144 R HA -0.084 4.259 4.340 0.004 0.000 0.213 144 R C 1.342 177.399 176.300 -0.404 0.000 1.068 144 R CA 0.724 56.636 56.100 -0.314 0.000 1.004 144 R CB -0.316 29.667 30.300 -0.529 0.000 0.873 144 R HN 0.235 nan 8.270 nan 0.000 0.467 145 F N -0.425 119.532 119.950 0.012 0.000 2.727 145 F HA 0.294 4.823 4.527 0.003 0.000 0.302 145 F C 1.669 177.486 175.800 0.028 0.000 1.097 145 F CA -0.198 57.814 58.000 0.020 0.000 1.330 145 F CB 0.107 39.119 39.000 0.019 0.000 1.084 145 F HN -0.072 nan 8.300 nan 0.000 0.578 146 G N -0.389 108.491 108.800 0.134 0.000 2.557 146 G HA2 0.561 4.524 3.960 0.004 0.000 0.302 146 G HA3 0.561 4.524 3.960 0.004 0.000 0.302 146 G C -0.519 174.423 174.900 0.070 0.000 1.311 146 G CA -0.031 45.132 45.100 0.105 0.000 1.030 146 G HN 0.183 nan 8.290 nan 0.000 0.509 147 S N -2.018 113.722 115.700 0.067 0.000 2.819 147 S HA 0.418 4.890 4.470 0.004 0.000 0.299 147 S C 0.866 175.497 174.600 0.052 0.000 1.192 147 S CA -0.699 57.531 58.200 0.050 0.000 0.847 147 S CB 1.828 65.057 63.200 0.048 0.000 1.224 147 S HN 0.551 nan 8.310 nan 0.000 0.537 148 R N 1.038 121.560 120.500 0.038 0.000 2.115 148 R HA 0.025 4.367 4.340 0.004 0.000 0.226 148 R C 1.710 178.032 176.300 0.036 0.000 1.100 148 R CA 1.753 57.871 56.100 0.031 0.000 0.980 148 R CB -0.440 29.867 30.300 0.012 0.000 0.875 148 R HN 0.853 nan 8.270 nan 0.000 0.445 149 N N -2.168 116.556 118.700 0.039 0.000 2.280 149 N HA 0.053 4.796 4.740 0.004 0.000 0.192 149 N C 0.851 176.397 175.510 0.060 0.000 1.109 149 N CA 0.572 53.647 53.050 0.043 0.000 0.855 149 N CB 1.137 39.645 38.487 0.035 0.000 0.974 149 N HN 0.236 nan 8.380 nan 0.000 0.482 150 G N 1.237 110.077 108.800 0.067 0.000 2.278 150 G HA2 -0.267 3.696 3.960 0.004 0.000 0.210 150 G HA3 -0.267 3.696 3.960 0.004 0.000 0.210 150 G C -0.099 174.848 174.900 0.078 0.000 1.000 150 G CA -0.335 44.808 45.100 0.072 0.000 0.635 150 G HN 0.349 nan 8.290 nan 0.000 0.495 151 K N 2.513 122.960 120.400 0.078 0.000 2.511 151 K HA 0.318 4.641 4.320 0.004 0.000 0.280 151 K C 0.917 177.575 176.600 0.096 0.000 1.008 151 K CA 0.984 57.322 56.287 0.086 0.000 1.050 151 K CB 0.101 32.644 32.500 0.072 0.000 0.889 151 K HN 0.468 nan 8.250 nan 0.000 0.484 152 T N 0.130 114.750 114.554 0.109 0.000 2.909 152 T HA 0.109 4.462 4.350 0.004 0.000 0.289 152 T C 1.241 176.017 174.700 0.127 0.000 1.005 152 T CA -0.430 61.748 62.100 0.132 0.000 1.084 152 T CB 1.558 70.506 68.868 0.134 0.000 0.975 152 T HN 0.550 nan 8.240 nan 0.000 0.509 153 S N 1.015 116.819 115.700 0.172 0.000 2.478 153 S HA 0.220 4.693 4.470 0.004 0.000 0.222 153 S C 0.496 175.186 174.600 0.151 0.000 1.008 153 S CA -0.154 58.141 58.200 0.158 0.000 0.928 153 S CB -0.286 63.020 63.200 0.176 0.000 0.781 153 S HN 0.773 nan 8.310 nan 0.000 0.518 154 K N 0.362 120.848 120.400 0.144 0.000 2.495 154 K HA 0.406 4.729 4.320 0.004 0.000 0.268 154 K C -1.496 175.091 176.600 -0.023 0.000 1.008 154 K CA -0.925 55.384 56.287 0.037 0.000 0.882 154 K CB 1.391 33.877 32.500 -0.024 0.000 1.443 154 K HN -0.063 nan 8.250 nan 0.000 0.447 155 K N 1.852 122.227 120.400 -0.041 0.000 2.338 155 K HA 0.213 4.535 4.320 0.004 0.000 0.290 155 K C -0.349 176.212 176.600 -0.065 0.000 1.069 155 K CA -0.196 56.075 56.287 -0.025 0.000 0.941 155 K CB 0.105 32.593 32.500 -0.020 0.000 1.023 155 K HN 0.254 nan 8.250 nan 0.000 0.477 156 I N 4.238 124.802 120.570 -0.010 0.000 2.291 156 I HA 0.086 4.258 4.170 0.004 0.000 0.290 156 I C 0.608 176.809 176.117 0.140 0.000 1.050 156 I CA -0.304 60.994 61.300 -0.003 0.000 1.245 156 I CB 0.281 38.288 38.000 0.011 0.000 1.405 156 I HN 0.590 nan 8.210 nan 0.000 0.478 157 T N 3.896 118.505 114.554 0.092 0.000 2.885 157 T HA 0.671 5.023 4.350 0.004 0.000 0.285 157 T C 0.047 174.817 174.700 0.116 0.000 1.019 157 T CA -0.747 61.417 62.100 0.107 0.000 1.010 157 T CB 2.091 70.982 68.868 0.039 0.000 1.022 157 T HN 0.282 nan 8.240 nan 0.000 0.466 158 I N 2.801 123.407 120.570 0.060 0.000 2.293 158 I HA 0.249 4.422 4.170 0.004 0.000 0.299 158 I C 1.743 177.852 176.117 -0.014 0.000 1.153 158 I CA -0.672 60.605 61.300 -0.039 0.000 1.302 158 I CB 0.198 37.993 38.000 -0.341 0.000 1.460 158 I HN 0.965 nan 8.210 nan 0.000 0.552 159 A N 4.241 127.083 122.820 0.037 0.000 1.978 159 A HA -0.141 4.181 4.320 0.004 0.000 0.220 159 A C 0.755 178.368 177.584 0.048 0.000 1.170 159 A CA 1.522 53.583 52.037 0.040 0.000 0.636 159 A CB -0.147 18.884 19.000 0.052 0.000 0.810 159 A HN 0.692 nan 8.150 nan 0.000 0.448 160 D N -3.624 116.821 120.400 0.076 0.000 2.648 160 D HA 0.495 5.138 4.640 0.004 0.000 0.244 160 D C -1.271 175.084 176.300 0.092 0.000 1.244 160 D CA 0.226 54.288 54.000 0.104 0.000 0.772 160 D CB 1.575 42.495 40.800 0.200 0.000 1.379 160 D HN 0.540 nan 8.370 nan 0.000 0.428 161 C N 0.389 119.634 119.300 -0.092 0.000 3.312 161 C HA 1.115 5.577 4.460 0.004 0.000 0.332 161 C C 0.061 174.612 174.990 -0.731 0.000 1.340 161 C CA -0.105 58.613 59.018 -0.499 0.000 1.265 161 C CB 1.130 28.762 27.740 -0.181 0.000 1.563 161 C HN 0.913 nan 8.230 nan 0.000 0.471 162 G N 0.140 108.264 108.800 -1.127 0.000 2.320 162 G HA2 0.501 4.464 3.960 0.004 0.000 0.296 162 G HA3 0.501 4.464 3.960 0.004 0.000 0.296 162 G C -2.443 172.268 174.900 -0.315 0.000 1.306 162 G CA -0.493 44.278 45.100 -0.548 0.000 0.836 162 G HN 1.084 nan 8.290 nan 0.000 0.517 163 Q N -0.345 119.466 119.800 0.019 0.000 2.256 163 Q HA 0.655 4.998 4.340 0.004 0.000 0.257 163 Q C -0.752 175.388 176.000 0.232 0.000 0.936 163 Q CA -0.676 55.191 55.803 0.106 0.000 0.903 163 Q CB 1.423 30.191 28.738 0.050 0.000 1.263 163 Q HN 0.451 nan 8.270 nan 0.000 0.440 164 L N 4.477 125.841 121.223 0.235 0.000 2.261 164 L HA 0.342 4.685 4.340 0.004 0.000 0.289 164 L C 0.065 176.994 176.870 0.098 0.000 1.059 164 L CA 0.209 55.159 54.840 0.182 0.000 0.816 164 L CB 0.600 42.754 42.059 0.158 0.000 1.191 164 L HN 0.943 nan 8.230 nan 0.000 0.431 165 E N 0.000 120.244 120.200 0.073 0.000 2.725 165 E HA 0.000 4.353 4.350 0.004 0.000 0.291 165 E CA 0.000 56.428 56.400 0.047 0.000 0.976 165 E CB 0.000 29.721 29.700 0.035 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440