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 2wvf_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDGGQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASSFEYN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.626 174.600 0.043 0.000 1.055 9 S CA 0.000 58.220 58.200 0.034 0.000 1.107 9 S CB 0.000 63.219 63.200 0.031 0.000 0.593 10 I N 0.947 121.544 120.570 0.045 0.000 2.493 10 I HA 0.719 4.886 4.170 -0.005 0.000 0.279 10 I C -1.080 175.075 176.117 0.063 0.000 1.045 10 I CA -0.907 60.426 61.300 0.056 0.000 1.106 10 I CB 0.880 38.910 38.000 0.049 0.000 1.216 10 I HN 0.071 nan 8.210 nan 0.000 0.459 11 I N 5.160 125.782 120.570 0.087 0.000 2.499 11 I HA 0.646 4.813 4.170 -0.005 0.000 0.296 11 I C 0.947 177.153 176.117 0.148 0.000 0.992 11 I CA -0.352 61.012 61.300 0.107 0.000 1.297 11 I CB 0.849 38.914 38.000 0.108 0.000 1.410 11 I HN 0.812 nan 8.210 nan 0.000 0.507 12 R N 5.589 126.164 120.500 0.124 0.000 2.460 12 R HA 0.781 5.118 4.340 -0.005 0.000 0.303 12 R C -1.024 175.390 176.300 0.191 0.000 0.968 12 R CA -0.496 55.658 56.100 0.090 0.000 0.889 12 R CB 1.137 31.449 30.300 0.020 0.000 1.123 12 R HN 0.665 nan 8.270 nan 0.000 0.455 13 F N -0.473 119.476 119.950 -0.001 0.000 2.626 13 F HA 0.757 5.281 4.527 -0.005 0.000 0.311 13 F C 0.161 175.958 175.800 -0.005 0.000 1.088 13 F CA -0.983 57.015 58.000 -0.004 0.000 0.949 13 F CB 1.925 40.921 39.000 -0.006 0.000 1.322 13 F HN 0.561 nan 8.300 nan 0.000 0.461 14 S N 1.231 116.957 115.700 0.043 0.000 2.541 14 S HA 0.800 5.268 4.470 -0.005 0.000 0.283 14 S C -1.073 173.530 174.600 0.006 0.000 1.196 14 S CA -0.625 57.539 58.200 -0.061 0.000 1.062 14 S CB 1.579 64.773 63.200 -0.009 0.000 1.009 14 S HN 0.727 nan 8.310 nan 0.000 0.502 15 V N 2.895 122.767 119.914 -0.070 0.000 2.417 15 V HA 0.467 4.584 4.120 -0.005 0.000 0.291 15 V C -0.052 176.039 176.094 -0.004 0.000 1.024 15 V CA -0.629 61.672 62.300 0.001 0.000 0.861 15 V CB 1.586 33.389 31.823 -0.034 0.000 0.985 15 V HN 1.023 nan 8.190 nan 0.000 0.436 16 S N 6.665 122.377 115.700 0.019 0.000 2.508 16 S HA 0.863 5.331 4.470 -0.005 0.000 0.284 16 S C -0.412 174.191 174.600 0.006 0.000 1.192 16 S CA -0.541 57.664 58.200 0.009 0.000 1.070 16 S CB 0.941 64.150 63.200 0.014 0.000 1.004 16 S HN 0.742 nan 8.310 nan 0.000 0.493 17 L N 0.643 121.865 121.223 -0.001 0.000 2.710 17 L HA 0.523 4.860 4.340 -0.005 0.000 0.260 17 L C -0.803 176.065 176.870 -0.004 0.000 0.993 17 L CA -1.364 53.475 54.840 -0.002 0.000 0.877 17 L CB 1.750 43.806 42.059 -0.005 0.000 1.461 17 L HN 0.650 nan 8.230 nan 0.000 0.413 18 Q N 1.445 121.243 119.800 -0.003 0.000 2.364 18 Q HA 0.118 4.455 4.340 -0.005 0.000 0.267 18 Q C 0.258 176.255 176.000 -0.005 0.000 0.999 18 Q CA -0.256 55.545 55.803 -0.003 0.000 0.886 18 Q CB 1.231 29.968 28.738 -0.002 0.000 1.243 18 Q HN 0.753 nan 8.270 nan 0.000 0.415 19 Q N 2.626 122.423 119.800 -0.005 0.000 2.197 19 Q HA -0.261 4.076 4.340 -0.005 0.000 0.207 19 Q C 1.875 177.871 176.000 -0.006 0.000 0.984 19 Q CA 2.394 58.193 55.803 -0.006 0.000 0.869 19 Q CB -0.689 28.046 28.738 -0.005 0.000 0.906 19 Q HN 0.940 nan 8.270 nan 0.000 0.426 20 N N 0.481 119.179 118.700 -0.005 0.000 2.270 20 N HA -0.118 4.619 4.740 -0.005 0.000 0.181 20 N C 1.777 177.284 175.510 -0.005 0.000 1.016 20 N CA 1.185 54.233 53.050 -0.004 0.000 0.870 20 N CB -0.364 38.121 38.487 -0.003 0.000 0.979 20 N HN 0.162 nan 8.380 nan 0.000 0.431 21 L N -0.326 120.894 121.223 -0.006 0.000 2.095 21 L HA 0.211 4.548 4.340 -0.005 0.000 0.204 21 L C 2.308 179.171 176.870 -0.010 0.000 1.080 21 L CA 1.131 55.967 54.840 -0.007 0.000 0.759 21 L CB -0.492 41.563 42.059 -0.006 0.000 0.914 21 L HN 0.397 nan 8.230 nan 0.000 0.439 22 L N -0.377 120.838 121.223 -0.012 0.000 2.042 22 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 22 L C 1.986 178.848 176.870 -0.014 0.000 1.076 22 L CA 1.909 56.740 54.840 -0.016 0.000 0.749 22 L CB -0.960 41.088 42.059 -0.017 0.000 0.893 22 L HN 0.313 nan 8.230 nan 0.000 0.432 23 D N -0.076 120.318 120.400 -0.010 0.000 2.149 23 D HA -0.129 4.508 4.640 -0.005 0.000 0.201 23 D C 2.280 178.576 176.300 -0.006 0.000 0.972 23 D CA 1.406 55.402 54.000 -0.007 0.000 0.835 23 D CB -0.104 40.693 40.800 -0.005 0.000 0.966 23 D HN 0.612 nan 8.370 nan 0.000 0.476 24 E N 1.099 121.295 120.200 -0.006 0.000 2.085 24 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 24 E C 2.034 178.629 176.600 -0.007 0.000 0.994 24 E CA 1.270 57.667 56.400 -0.005 0.000 0.801 24 E CB -1.000 28.697 29.700 -0.005 0.000 0.743 24 E HN 0.246 nan 8.360 nan 0.000 0.453 25 L N 0.859 122.075 121.223 -0.012 0.000 2.093 25 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 25 L C 1.767 178.628 176.870 -0.015 0.000 1.085 25 L CA 2.459 57.288 54.840 -0.018 0.000 0.755 25 L CB -0.117 41.926 42.059 -0.027 0.000 0.904 25 L HN 0.247 nan 8.230 nan 0.000 0.435 26 D N -0.513 119.880 120.400 -0.012 0.000 2.117 26 D HA -0.199 4.439 4.640 -0.005 0.000 0.198 26 D C 1.969 178.269 176.300 0.000 0.000 0.982 26 D CA 1.170 55.166 54.000 -0.007 0.000 0.828 26 D CB -0.424 40.372 40.800 -0.007 0.000 0.967 26 D HN 0.435 nan 8.370 nan 0.000 0.464 27 N N 1.230 119.930 118.700 0.000 0.000 2.094 27 N HA -0.193 4.544 4.740 -0.005 0.000 0.191 27 N C 1.579 177.093 175.510 0.007 0.000 1.023 27 N CA 0.963 54.016 53.050 0.004 0.000 0.857 27 N CB 0.030 38.518 38.487 0.002 0.000 1.013 27 N HN -0.006 nan 8.380 nan 0.000 0.426 28 R N 0.757 121.260 120.500 0.006 0.000 2.189 28 R HA 0.014 4.351 4.340 -0.005 0.000 0.223 28 R C 2.092 178.405 176.300 0.020 0.000 1.092 28 R CA 0.234 56.340 56.100 0.011 0.000 0.989 28 R CB -0.731 29.572 30.300 0.005 0.000 0.876 28 R HN 0.478 nan 8.270 nan 0.000 0.457 29 I N 0.234 120.816 120.570 0.019 0.000 2.876 29 I HA -0.082 4.085 4.170 -0.005 0.000 0.264 29 I C 1.707 177.848 176.117 0.040 0.000 1.204 29 I CA 0.500 61.822 61.300 0.037 0.000 1.485 29 I CB 0.125 38.143 38.000 0.029 0.000 1.103 29 I HN 0.003 nan 8.210 nan 0.000 0.446 30 I N 1.067 121.652 120.570 0.025 0.000 2.264 30 I HA -0.293 3.874 4.170 -0.005 0.000 0.248 30 I C 1.797 177.928 176.117 0.023 0.000 1.111 30 I CA 1.537 62.850 61.300 0.022 0.000 1.382 30 I CB -0.207 37.802 38.000 0.014 0.000 1.060 30 I HN 0.144 nan 8.210 nan 0.000 0.418 31 K N -0.012 120.403 120.400 0.026 0.000 2.374 31 K HA 0.091 4.408 4.320 -0.005 0.000 0.196 31 K C 0.477 177.097 176.600 0.034 0.000 1.023 31 K CA -0.109 56.193 56.287 0.024 0.000 1.103 31 K CB 0.042 32.555 32.500 0.021 0.000 0.848 31 K HN 0.234 nan 8.250 nan 0.000 0.528 32 N N -0.259 118.471 118.700 0.050 0.000 2.456 32 N HA 0.074 4.811 4.740 -0.005 0.000 0.296 32 N C 0.709 176.260 175.510 0.069 0.000 1.102 32 N CA -0.150 52.947 53.050 0.077 0.000 0.924 32 N CB 1.704 40.265 38.487 0.124 0.000 1.186 32 N HN 0.093 nan 8.380 nan 0.000 0.492 33 G N 1.674 110.499 108.800 0.043 0.000 2.471 33 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.219 33 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.219 33 G C 0.361 175.248 174.900 -0.021 0.000 1.125 33 G CA 0.439 45.529 45.100 -0.016 0.000 0.775 33 G HN 0.635 nan 8.290 nan 0.000 0.548 34 Y N 1.508 121.809 120.300 0.001 0.000 2.852 34 Y HA 0.008 4.556 4.550 -0.004 0.000 0.343 34 Y C 2.075 177.975 175.900 -0.000 0.000 1.280 34 Y CA 0.506 58.606 58.100 0.001 0.000 1.604 34 Y CB 0.597 39.059 38.460 0.002 0.000 1.216 34 Y HN 0.052 nan 8.280 nan 0.000 0.541 35 S N 1.736 117.486 115.700 0.084 0.000 2.392 35 S HA -0.158 4.309 4.470 -0.005 0.000 0.232 35 S C 0.504 175.162 174.600 0.096 0.000 1.041 35 S CA 1.439 59.678 58.200 0.064 0.000 1.026 35 S CB -0.163 63.059 63.200 0.036 0.000 0.845 35 S HN 0.778 nan 8.310 nan 0.000 0.465 36 S N -1.551 114.243 115.700 0.156 0.000 2.615 36 S HA 0.496 4.963 4.470 -0.005 0.000 0.269 36 S C 0.136 174.776 174.600 0.067 0.000 1.161 36 S CA -0.870 57.385 58.200 0.091 0.000 0.817 36 S CB 1.477 64.713 63.200 0.059 0.000 1.131 36 S HN 0.215 nan 8.310 nan 0.000 0.467 37 R N 0.676 121.183 120.500 0.011 0.000 2.066 37 R HA -0.039 4.298 4.340 -0.005 0.000 0.232 37 R C 2.085 178.345 176.300 -0.067 0.000 1.131 37 R CA 2.018 58.096 56.100 -0.037 0.000 0.955 37 R CB -0.918 29.360 30.300 -0.036 0.000 0.851 37 R HN 0.689 nan 8.270 nan 0.000 0.432 38 S N 0.125 115.798 115.700 -0.045 0.000 2.370 38 S HA -0.217 4.250 4.470 -0.005 0.000 0.226 38 S C 2.199 176.772 174.600 -0.044 0.000 1.033 38 S CA 1.969 60.136 58.200 -0.056 0.000 1.011 38 S CB -0.214 62.961 63.200 -0.042 0.000 0.852 38 S HN 0.669 nan 8.310 nan 0.000 0.457 39 E N 0.926 121.126 120.200 -0.000 0.000 2.106 39 E HA -0.041 4.306 4.350 -0.005 0.000 0.192 39 E C 1.917 178.442 176.600 -0.125 0.000 0.984 39 E CA 1.407 57.842 56.400 0.058 0.000 0.806 39 E CB -1.048 28.785 29.700 0.223 0.000 0.750 39 E HN 0.482 nan 8.360 nan 0.000 0.458 40 L N 0.418 121.404 121.223 -0.395 0.000 2.017 40 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 40 L C 2.627 179.255 176.870 -0.404 0.000 1.073 40 L CA 1.777 56.098 54.840 -0.866 0.000 0.745 40 L CB -0.485 41.176 42.059 -0.662 0.000 0.894 40 L HN 0.231 nan 8.230 nan 0.000 0.432 41 V N 0.255 120.038 119.914 -0.218 0.000 2.358 41 V HA -0.250 3.867 4.120 -0.005 0.000 0.246 41 V C 2.805 178.860 176.094 -0.065 0.000 1.047 41 V CA 1.966 64.193 62.300 -0.121 0.000 1.035 41 V CB -0.786 30.980 31.823 -0.095 0.000 0.658 41 V HN 0.543 nan 8.190 nan 0.000 0.452 42 R N 0.204 120.675 120.500 -0.048 0.000 2.091 42 R HA -0.205 4.132 4.340 -0.005 0.000 0.238 42 R C 1.919 178.237 176.300 0.029 0.000 1.136 42 R CA 2.216 58.326 56.100 0.017 0.000 0.959 42 R CB -0.340 29.980 30.300 0.034 0.000 0.856 42 R HN 0.492 nan 8.270 nan 0.000 0.437 43 D N 0.253 120.650 120.400 -0.005 0.000 2.183 43 D HA -0.163 4.474 4.640 -0.005 0.000 0.203 43 D C 1.808 178.115 176.300 0.011 0.000 0.969 43 D CA 0.967 54.986 54.000 0.033 0.000 0.842 43 D CB -0.188 40.667 40.800 0.091 0.000 0.957 43 D HN 0.322 nan 8.370 nan 0.000 0.484 44 M N 0.242 119.816 119.600 -0.043 0.000 2.086 44 M HA -0.144 4.333 4.480 -0.005 0.000 0.261 44 M C 1.950 178.260 176.300 0.016 0.000 1.067 44 M CA 1.300 56.585 55.300 -0.024 0.000 1.116 44 M CB -0.036 32.530 32.600 -0.056 0.000 1.348 44 M HN -0.077 nan 8.290 nan 0.000 0.407 45 I N -0.143 120.445 120.570 0.030 0.000 2.163 45 I HA -0.348 3.820 4.170 -0.005 0.000 0.243 45 I C 2.719 178.888 176.117 0.086 0.000 1.085 45 I CA 1.571 62.906 61.300 0.058 0.000 1.347 45 I CB -0.630 37.419 38.000 0.081 0.000 1.044 45 I HN 0.402 nan 8.210 nan 0.000 0.408 46 R N 1.144 121.709 120.500 0.108 0.000 2.083 46 R HA -0.274 4.063 4.340 -0.005 0.000 0.237 46 R C 2.289 178.676 176.300 0.145 0.000 1.137 46 R CA 2.295 58.494 56.100 0.164 0.000 0.951 46 R CB -0.342 30.041 30.300 0.138 0.000 0.851 46 R HN 0.428 nan 8.270 nan 0.000 0.434 47 E N 0.178 120.427 120.200 0.082 0.000 2.077 47 E HA -0.261 4.086 4.350 -0.005 0.000 0.193 47 E C 1.843 178.475 176.600 0.053 0.000 0.989 47 E CA 1.512 57.941 56.400 0.048 0.000 0.800 47 E CB 0.025 29.740 29.700 0.024 0.000 0.746 47 E HN 0.074 nan 8.360 nan 0.000 0.452 48 K N 0.588 121.022 120.400 0.056 0.000 2.103 48 K HA -0.033 4.284 4.320 -0.005 0.000 0.204 48 K C 2.101 178.746 176.600 0.075 0.000 1.052 48 K CA 1.012 57.329 56.287 0.050 0.000 0.945 48 K CB -0.270 32.249 32.500 0.033 0.000 0.722 48 K HN 0.200 nan 8.250 nan 0.000 0.443 49 L N -0.349 120.935 121.223 0.102 0.000 2.093 49 L HA -0.140 4.198 4.340 -0.005 0.000 0.208 49 L C 2.146 179.183 176.870 0.278 0.000 1.085 49 L CA 0.727 55.630 54.840 0.105 0.000 0.755 49 L CB -0.391 41.666 42.059 -0.004 0.000 0.904 49 L HN -0.039 nan 8.230 nan 0.000 0.435 50 V N -0.111 120.012 119.914 0.348 0.000 2.358 50 V HA -0.263 3.855 4.120 -0.005 0.000 0.246 50 V C 2.358 178.586 176.094 0.223 0.000 1.047 50 V CA 1.739 64.232 62.300 0.322 0.000 1.035 50 V CB -0.446 31.443 31.823 0.110 0.000 0.658 50 V HN 0.446 nan 8.190 nan 0.000 0.452 51 E N -0.025 120.234 120.200 0.098 0.000 2.085 51 E HA -0.254 4.093 4.350 -0.005 0.000 0.194 51 E C 1.982 178.679 176.600 0.162 0.000 0.994 51 E CA 1.581 58.029 56.400 0.080 0.000 0.801 51 E CB -0.212 29.508 29.700 0.033 0.000 0.743 51 E HN 0.600 nan 8.360 nan 0.000 0.453 52 D N 0.246 120.728 120.400 0.137 0.000 2.117 52 D HA -0.174 4.463 4.640 -0.005 0.000 0.197 52 D C 1.643 178.031 176.300 0.146 0.000 0.987 52 D CA 0.712 54.779 54.000 0.112 0.000 0.829 52 D CB -0.471 40.365 40.800 0.060 0.000 0.961 52 D HN 0.179 nan 8.370 nan 0.000 0.460 53 N N -0.314 118.519 118.700 0.222 0.000 2.142 53 N HA -0.161 4.576 4.740 -0.005 0.000 0.186 53 N C 1.589 177.226 175.510 0.212 0.000 1.023 53 N CA 0.838 54.025 53.050 0.228 0.000 0.852 53 N CB -0.165 38.546 38.487 0.372 0.000 0.998 53 N HN 0.173 nan 8.380 nan 0.000 0.424 54 W N 1.185 122.509 121.300 0.040 0.000 2.465 54 W HA 0.176 4.833 4.660 -0.004 0.000 0.268 54 W C 2.363 178.872 176.519 -0.017 0.000 1.242 54 W CA 0.850 58.200 57.345 0.008 0.000 1.248 54 W CB -0.416 29.061 29.460 0.029 0.000 1.118 54 W HN 0.150 nan 8.180 nan 0.000 0.587 55 A N 0.037 122.976 122.820 0.198 0.000 2.238 55 A HA 0.054 4.371 4.320 -0.005 0.000 0.208 55 A C 0.749 178.353 177.584 0.034 0.000 1.177 55 A CA 0.519 52.629 52.037 0.121 0.000 0.804 55 A CB -0.667 18.405 19.000 0.120 0.000 0.823 55 A HN 0.395 nan 8.150 nan 0.000 0.482 56 E N -0.650 119.538 120.200 -0.019 0.000 2.355 56 E HA 0.473 4.820 4.350 -0.005 0.000 0.261 56 E C -0.107 176.422 176.600 -0.119 0.000 0.943 56 E CA -0.302 56.067 56.400 -0.052 0.000 0.806 56 E CB 0.781 30.470 29.700 -0.018 0.000 1.286 56 E HN 0.196 nan 8.360 nan 0.000 0.424 57 D N -0.152 120.195 120.400 -0.088 0.000 3.793 57 D HA -0.426 4.211 4.640 -0.005 0.000 0.154 57 D C 0.224 176.438 176.300 -0.144 0.000 0.841 57 D CA 1.996 55.939 54.000 -0.095 0.000 0.960 57 D CB -1.566 39.190 40.800 -0.074 0.000 0.443 57 D HN 0.873 nan 8.370 nan 0.000 0.401 58 N N 0.907 119.522 118.700 -0.142 0.000 2.488 58 N HA 0.463 5.201 4.740 -0.005 0.000 0.274 58 N C -1.384 174.016 175.510 -0.185 0.000 1.111 58 N CA -0.636 52.337 53.050 -0.128 0.000 0.974 58 N CB 0.200 38.636 38.487 -0.086 0.000 1.089 58 N HN 0.569 nan 8.380 nan 0.000 0.465 59 P HA 0.061 nan 4.420 nan 0.000 0.249 59 P C -0.086 177.185 177.300 -0.048 0.000 1.229 59 P CA 0.334 63.376 63.100 -0.096 0.000 0.788 59 P CB 0.371 32.107 31.700 0.060 0.000 1.072 60 N N 0.003 118.671 118.700 -0.053 0.000 2.376 60 N HA -0.057 4.680 4.740 -0.005 0.000 0.177 60 N C 0.630 176.110 175.510 -0.049 0.000 1.024 60 N CA 0.683 53.712 53.050 -0.035 0.000 0.893 60 N CB -0.662 37.808 38.487 -0.028 0.000 0.980 60 N HN 0.159 nan 8.380 nan 0.000 0.439 61 D N 1.603 121.952 120.400 -0.084 0.000 2.363 61 D HA -0.054 4.583 4.640 -0.005 0.000 0.263 61 D C -0.174 176.069 176.300 -0.096 0.000 1.258 61 D CA 0.433 54.376 54.000 -0.095 0.000 0.907 61 D CB 0.392 41.109 40.800 -0.138 0.000 1.107 61 D HN 0.146 nan 8.370 nan 0.000 0.495 62 E N 2.032 122.202 120.200 -0.051 0.000 2.499 62 E HA 0.093 4.440 4.350 -0.005 0.000 0.207 62 E C -0.462 176.131 176.600 -0.011 0.000 1.034 62 E CA -0.101 56.284 56.400 -0.025 0.000 1.098 62 E CB 0.385 30.104 29.700 0.032 0.000 1.148 62 E HN 0.216 nan 8.360 nan 0.000 0.447 63 S N 1.066 116.734 115.700 -0.053 0.000 2.272 63 S HA 0.239 4.706 4.470 -0.005 0.000 0.207 63 S C -0.289 174.274 174.600 -0.061 0.000 1.336 63 S CA -0.579 57.606 58.200 -0.026 0.000 1.259 63 S CB 0.403 63.600 63.200 -0.005 0.000 1.130 63 S HN 0.005 nan 8.310 nan 0.000 0.444 64 K N 1.428 121.754 120.400 -0.123 0.000 2.156 64 K HA 0.550 4.867 4.320 -0.005 0.000 0.250 64 K C -0.614 176.013 176.600 0.045 0.000 0.955 64 K CA -0.551 55.651 56.287 -0.141 0.000 0.855 64 K CB 2.346 34.490 32.500 -0.594 0.000 1.101 64 K HN 0.347 nan 8.250 nan 0.000 0.434 65 I N 0.672 121.353 120.570 0.184 0.000 2.530 65 I HA 0.562 4.729 4.170 -0.005 0.000 0.297 65 I C -1.068 175.230 176.117 0.302 0.000 1.011 65 I CA -0.356 61.054 61.300 0.183 0.000 1.107 65 I CB 1.615 39.658 38.000 0.072 0.000 1.285 65 I HN 0.771 nan 8.210 nan 0.000 0.436 66 A N 5.659 128.615 122.820 0.227 0.000 2.599 66 A HA 0.786 5.104 4.320 -0.005 0.000 0.290 66 A C -1.930 175.714 177.584 0.100 0.000 1.101 66 A CA -0.511 51.642 52.037 0.193 0.000 0.674 66 A CB 1.819 20.991 19.000 0.287 0.000 1.277 66 A HN 0.381 nan 8.150 nan 0.000 0.419 67 V N 0.981 120.928 119.914 0.055 0.000 2.531 67 V HA 0.519 4.636 4.120 -0.005 0.000 0.301 67 V C -0.972 175.141 176.094 0.032 0.000 1.034 67 V CA -0.416 61.909 62.300 0.042 0.000 0.865 67 V CB 1.355 33.196 31.823 0.030 0.000 0.995 67 V HN 0.830 nan 8.190 nan 0.000 0.424 68 L N 6.579 127.827 121.223 0.040 0.000 2.275 68 L HA 0.654 4.991 4.340 -0.005 0.000 0.288 68 L C -0.398 176.505 176.870 0.055 0.000 1.046 68 L CA 0.171 55.031 54.840 0.032 0.000 0.805 68 L CB 1.572 43.647 42.059 0.028 0.000 1.193 68 L HN 0.459 nan 8.230 nan 0.000 0.426 69 V N 6.188 126.149 119.914 0.078 0.000 2.370 69 V HA 0.575 4.692 4.120 -0.005 0.000 0.283 69 V C -0.351 175.869 176.094 0.209 0.000 1.023 69 V CA -0.543 61.846 62.300 0.149 0.000 0.857 69 V CB 1.598 33.552 31.823 0.218 0.000 0.985 69 V HN 0.553 nan 8.190 nan 0.000 0.443 70 V N 6.336 126.375 119.914 0.208 0.000 2.656 70 V HA 0.564 4.681 4.120 -0.005 0.000 0.307 70 V C -0.420 175.845 176.094 0.284 0.000 1.051 70 V CA -0.531 61.918 62.300 0.249 0.000 0.893 70 V CB 2.239 34.167 31.823 0.174 0.000 0.999 70 V HN 0.679 nan 8.190 nan 0.000 0.426 71 I N 5.408 126.170 120.570 0.319 0.000 2.406 71 I HA 0.643 4.810 4.170 -0.005 0.000 0.290 71 I C -0.924 175.351 176.117 0.264 0.000 0.999 71 I CA -0.593 60.823 61.300 0.194 0.000 1.124 71 I CB 1.546 39.598 38.000 0.087 0.000 1.289 71 I HN 0.836 nan 8.210 nan 0.000 0.441 72 Y N 2.961 123.289 120.300 0.047 0.000 2.638 72 Y HA 0.466 5.015 4.550 -0.002 0.000 0.335 72 Y C -1.064 174.881 175.900 0.075 0.000 1.155 72 Y CA -1.448 56.689 58.100 0.062 0.000 1.046 72 Y CB 0.999 39.496 38.460 0.062 0.000 1.303 72 Y HN 0.380 nan 8.280 nan 0.000 0.460 73 D N 1.367 121.873 120.400 0.177 0.000 2.435 73 D HA 0.198 4.835 4.640 -0.005 0.000 0.230 73 D C 1.062 177.449 176.300 0.145 0.000 1.215 73 D CA 0.562 54.636 54.000 0.124 0.000 0.947 73 D CB 0.939 41.847 40.800 0.180 0.000 1.048 73 D HN 0.947 nan 8.370 nan 0.000 0.512 74 G N 2.374 111.126 108.800 -0.081 0.000 2.625 74 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.214 74 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.214 74 G C 1.282 176.231 174.900 0.083 0.000 1.132 74 G CA 0.386 45.506 45.100 0.033 0.000 0.782 74 G HN 0.533 nan 8.290 nan 0.000 0.538 75 G N -0.818 108.023 108.800 0.068 0.000 2.777 75 G HA2 0.070 4.027 3.960 -0.005 0.000 0.211 75 G HA3 0.070 4.027 3.960 -0.005 0.000 0.211 75 G C 0.783 175.766 174.900 0.139 0.000 1.149 75 G CA -0.157 44.973 45.100 0.050 0.000 0.785 75 G HN 0.508 nan 8.290 nan 0.000 0.536 76 Q N 1.391 121.297 119.800 0.177 0.000 2.296 76 Q HA 0.166 4.504 4.340 -0.005 0.000 0.262 76 Q C -0.056 176.011 176.000 0.113 0.000 0.981 76 Q CA -0.762 55.129 55.803 0.146 0.000 0.905 76 Q CB 0.562 29.387 28.738 0.145 0.000 1.186 76 Q HN 0.024 nan 8.270 nan 0.000 0.399 77 R N 3.335 123.884 120.500 0.082 0.000 2.585 77 R HA -0.073 4.264 4.340 -0.005 0.000 0.275 77 R C 0.279 176.613 176.300 0.057 0.000 1.018 77 R CA 0.708 56.845 56.100 0.062 0.000 1.072 77 R CB -0.085 30.242 30.300 0.046 0.000 0.953 77 R HN 0.994 nan 8.270 nan 0.000 0.419 78 E N -0.724 119.505 120.200 0.049 0.000 4.129 78 E HA -0.293 4.054 4.350 -0.005 0.000 0.360 78 E C 1.036 177.656 176.600 0.032 0.000 0.598 78 E CA 1.088 57.509 56.400 0.035 0.000 1.308 78 E CB -1.016 28.699 29.700 0.025 0.000 1.777 78 E HN 0.383 nan 8.360 nan 0.000 0.397 79 L N 2.213 123.471 121.223 0.058 0.000 1.994 79 L HA -0.095 4.242 4.340 -0.005 0.000 0.208 79 L C 2.024 178.882 176.870 -0.020 0.000 1.071 79 L CA 2.726 57.591 54.840 0.043 0.000 0.745 79 L CB -0.786 41.346 42.059 0.123 0.000 0.892 79 L HN 0.312 nan 8.230 nan 0.000 0.431 80 N N -0.772 117.960 118.700 0.053 0.000 2.061 80 N HA -0.301 4.436 4.740 -0.005 0.000 0.193 80 N C 1.948 177.432 175.510 -0.045 0.000 1.030 80 N CA 1.790 54.841 53.050 0.001 0.000 0.856 80 N CB -0.037 38.543 38.487 0.155 0.000 1.023 80 N HN 0.486 nan 8.380 nan 0.000 0.424 81 Q N 1.167 120.961 119.800 -0.011 0.000 2.124 81 Q HA -0.102 4.235 4.340 -0.005 0.000 0.202 81 Q C 2.063 178.032 176.000 -0.051 0.000 0.977 81 Q CA 1.386 57.173 55.803 -0.026 0.000 0.850 81 Q CB -0.296 28.442 28.738 0.000 0.000 0.901 81 Q HN 0.246 nan 8.270 nan 0.000 0.429 82 R N -0.439 120.034 120.500 -0.046 0.000 2.081 82 R HA -0.040 4.297 4.340 -0.005 0.000 0.235 82 R C 1.988 178.237 176.300 -0.085 0.000 1.131 82 R CA 1.934 58.003 56.100 -0.052 0.000 0.960 82 R CB -0.321 29.956 30.300 -0.039 0.000 0.856 82 R HN 0.393 nan 8.270 nan 0.000 0.436 83 M N -0.625 118.900 119.600 -0.126 0.000 2.117 83 M HA -0.110 4.367 4.480 -0.005 0.000 0.262 83 M C 2.110 178.316 176.300 -0.157 0.000 1.065 83 M CA 1.630 56.836 55.300 -0.157 0.000 1.114 83 M CB -0.251 32.199 32.600 -0.249 0.000 1.361 83 M HN 0.133 nan 8.290 nan 0.000 0.408 84 I N 0.128 120.591 120.570 -0.178 0.000 2.226 84 I HA -0.297 3.870 4.170 -0.005 0.000 0.245 84 I C 1.813 177.706 176.117 -0.375 0.000 1.100 84 I CA 1.120 62.240 61.300 -0.299 0.000 1.374 84 I CB -0.544 37.292 38.000 -0.273 0.000 1.057 84 I HN 0.252 nan 8.210 nan 0.000 0.413 85 D N 0.990 121.282 120.400 -0.179 0.000 2.117 85 D HA -0.143 4.494 4.640 -0.005 0.000 0.197 85 D C 2.243 178.524 176.300 -0.032 0.000 0.987 85 D CA 1.352 55.315 54.000 -0.062 0.000 0.829 85 D CB -0.195 40.596 40.800 -0.013 0.000 0.961 85 D HN 0.324 nan 8.370 nan 0.000 0.460 86 I N 0.654 121.190 120.570 -0.057 0.000 2.179 86 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 86 I C 2.555 178.657 176.117 -0.025 0.000 1.088 86 I CA 0.923 62.203 61.300 -0.034 0.000 1.357 86 I CB -0.208 37.765 38.000 -0.045 0.000 1.051 86 I HN 0.006 nan 8.210 nan 0.000 0.409 87 Q N 0.841 120.603 119.800 -0.062 0.000 2.084 87 Q HA -0.244 4.093 4.340 -0.005 0.000 0.202 87 Q C 2.080 178.108 176.000 0.046 0.000 0.978 87 Q CA 1.907 57.690 55.803 -0.034 0.000 0.844 87 Q CB -0.347 28.348 28.738 -0.072 0.000 0.898 87 Q HN 0.621 nan 8.270 nan 0.000 0.426 88 H N -0.799 118.266 119.070 -0.008 0.000 2.352 88 H HA -0.100 4.453 4.556 -0.004 0.000 0.299 88 H C 1.777 177.096 175.328 -0.015 0.000 1.097 88 H CA 0.920 56.964 56.048 -0.007 0.000 1.311 88 H CB 0.222 29.985 29.762 0.001 0.000 1.377 88 H HN 0.407 nan 8.280 nan 0.000 0.504 89 A N 0.500 123.388 122.820 0.113 0.000 2.119 89 A HA -0.100 4.218 4.320 -0.005 0.000 0.216 89 A C 2.389 179.988 177.584 0.024 0.000 1.152 89 A CA 0.979 53.048 52.037 0.053 0.000 0.708 89 A CB -0.294 18.728 19.000 0.037 0.000 0.805 89 A HN 0.492 nan 8.150 nan 0.000 0.460 90 S N -1.714 113.998 115.700 0.020 0.000 2.453 90 S HA 0.282 4.749 4.470 -0.005 0.000 0.231 90 S C 1.677 176.267 174.600 -0.018 0.000 1.005 90 S CA 1.355 59.558 58.200 0.005 0.000 0.949 90 S CB -0.369 62.836 63.200 0.007 0.000 0.774 90 S HN 1.805 nan 8.310 nan 0.000 0.510 91 G N 1.060 109.834 108.800 -0.044 0.000 2.217 91 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.246 91 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.246 91 G C 0.398 175.142 174.900 -0.261 0.000 0.990 91 G CA 0.511 45.543 45.100 -0.113 0.000 0.627 91 G HN 1.290 nan 8.290 nan 0.000 0.522 92 T N -0.612 113.837 114.554 -0.175 0.000 2.802 92 T HA 0.500 4.847 4.350 -0.005 0.000 0.305 92 T C 0.034 174.554 174.700 -0.299 0.000 1.053 92 T CA 0.091 62.071 62.100 -0.201 0.000 1.058 92 T CB 1.043 69.888 68.868 -0.040 0.000 0.988 92 T HN 0.363 nan 8.240 nan 0.000 0.539 93 H N 0.189 119.286 119.070 0.046 0.000 2.481 93 H HA 0.457 5.010 4.556 -0.005 0.000 0.333 93 H C -0.646 174.710 175.328 0.048 0.000 1.066 93 H CA -0.683 55.392 56.048 0.046 0.000 1.209 93 H CB 1.568 31.349 29.762 0.030 0.000 1.445 93 H HN 0.428 nan 8.280 nan 0.000 0.488 94 V N 5.599 125.614 119.914 0.168 0.000 2.385 94 V HA 0.031 4.149 4.120 -0.005 0.000 0.269 94 V C 1.604 177.757 176.094 0.098 0.000 1.043 94 V CA -0.110 62.257 62.300 0.112 0.000 0.906 94 V CB 0.730 32.607 31.823 0.089 0.000 0.995 94 V HN 0.690 nan 8.190 nan 0.000 0.467 95 L N 3.550 124.819 121.223 0.077 0.000 2.162 95 L HA 0.171 4.508 4.340 -0.005 0.000 0.205 95 L C 0.875 177.769 176.870 0.040 0.000 1.086 95 L CA 0.946 55.816 54.840 0.050 0.000 0.778 95 L CB 0.198 42.279 42.059 0.036 0.000 0.928 95 L HN 0.723 nan 8.230 nan 0.000 0.446 96 C N -1.042 118.284 119.300 0.043 0.000 3.247 96 C HA 0.495 4.952 4.460 -0.005 0.000 0.375 96 C C -0.726 174.291 174.990 0.044 0.000 1.102 96 C CA -0.506 58.535 59.018 0.038 0.000 1.227 96 C CB 1.380 29.136 27.740 0.026 0.000 1.586 96 C HN 0.171 nan 8.230 nan 0.000 0.544 97 T N 4.273 118.856 114.554 0.049 0.000 2.848 97 T HA 0.634 4.981 4.350 -0.005 0.000 0.285 97 T C -0.500 174.237 174.700 0.062 0.000 0.995 97 T CA -0.172 61.965 62.100 0.061 0.000 0.970 97 T CB 1.731 70.645 68.868 0.077 0.000 0.976 97 T HN 0.781 nan 8.240 nan 0.000 0.441 98 T N 2.736 117.325 114.554 0.060 0.000 2.797 98 T HA 0.459 4.806 4.350 -0.005 0.000 0.279 98 T C -0.890 173.854 174.700 0.074 0.000 0.991 98 T CA -0.549 61.582 62.100 0.052 0.000 0.979 98 T CB 0.787 69.667 68.868 0.021 0.000 0.943 98 T HN 0.691 nan 8.240 nan 0.000 0.444 99 H N 2.626 121.660 119.070 -0.060 0.000 2.589 99 H HA 0.582 5.135 4.556 -0.006 0.000 0.351 99 H C -1.078 174.103 175.328 -0.244 0.000 1.074 99 H CA -1.021 54.961 56.048 -0.112 0.000 1.203 99 H CB 0.604 30.307 29.762 -0.097 0.000 1.558 99 H HN 0.340 nan 8.280 nan 0.000 0.522 100 I N 5.330 125.699 120.570 -0.336 0.000 2.378 100 I HA 0.137 4.304 4.170 -0.005 0.000 0.291 100 I C -0.225 175.707 176.117 -0.307 0.000 0.992 100 I CA -0.726 60.414 61.300 -0.266 0.000 1.154 100 I CB 1.159 39.057 38.000 -0.170 0.000 1.315 100 I HN 0.729 nan 8.210 nan 0.000 0.448 101 H N 7.213 126.322 119.070 0.066 0.000 2.934 101 H HA 0.299 4.851 4.556 -0.007 0.000 0.273 101 H C 0.647 175.954 175.328 -0.035 0.000 1.121 101 H CA -0.090 55.980 56.048 0.036 0.000 1.451 101 H CB 1.179 30.983 29.762 0.070 0.000 1.469 101 H HN 0.568 nan 8.280 nan 0.000 0.476 102 M N 1.561 121.170 119.600 0.014 0.000 2.216 102 M HA -0.025 4.452 4.480 -0.005 0.000 0.264 102 M C 0.109 176.406 176.300 -0.004 0.000 1.080 102 M CA 1.321 56.609 55.300 -0.020 0.000 1.153 102 M CB 0.218 32.782 32.600 -0.061 0.000 1.356 102 M HN 0.550 nan 8.290 nan 0.000 0.432 103 D N -2.945 117.449 120.400 -0.009 0.000 2.970 103 D HA 0.002 4.639 4.640 -0.005 0.000 0.344 103 D C 0.238 176.503 176.300 -0.059 0.000 1.365 103 D CA -0.259 53.730 54.000 -0.020 0.000 0.910 103 D CB 0.604 41.398 40.800 -0.009 0.000 1.445 103 D HN -0.179 nan 8.370 nan 0.000 0.532 104 E N -1.495 118.645 120.200 -0.101 0.000 2.160 104 E HA -0.208 4.139 4.350 -0.005 0.000 0.195 104 E C 0.317 176.659 176.600 -0.431 0.000 0.991 104 E CA 1.626 57.870 56.400 -0.261 0.000 0.810 104 E CB -0.448 29.077 29.700 -0.290 0.000 0.742 104 E HN 0.512 nan 8.360 nan 0.000 0.466 105 H N -0.878 118.179 119.070 -0.021 0.000 2.575 105 H HA 0.437 4.990 4.556 -0.005 0.000 0.256 105 H C -0.388 174.912 175.328 -0.045 0.000 1.162 105 H CA -0.326 55.709 56.048 -0.022 0.000 0.969 105 H CB 0.087 29.845 29.762 -0.007 0.000 1.796 105 H HN 0.167 nan 8.280 nan 0.000 0.607 106 N N 0.816 119.512 118.700 -0.007 0.000 2.425 106 N HA 0.216 4.953 4.740 -0.005 0.000 0.289 106 N C -1.128 174.287 175.510 -0.159 0.000 1.074 106 N CA -0.160 52.846 53.050 -0.074 0.000 0.905 106 N CB 2.485 40.948 38.487 -0.040 0.000 1.586 106 N HN 0.025 nan 8.380 nan 0.000 0.490 107 C N 1.827 120.921 119.300 -0.343 0.000 2.563 107 C HA 0.587 5.044 4.460 -0.005 0.000 0.314 107 C C 0.126 174.835 174.990 -0.467 0.000 1.199 107 C CA -0.761 57.957 59.018 -0.499 0.000 1.564 107 C CB 1.369 28.649 27.740 -0.766 0.000 2.173 107 C HN 0.656 nan 8.230 nan 0.000 0.485 108 L N 2.682 123.652 121.223 -0.422 0.000 2.322 108 L HA 0.621 4.958 4.340 -0.005 0.000 0.281 108 L C -0.461 176.257 176.870 -0.253 0.000 1.014 108 L CA 0.179 54.880 54.840 -0.232 0.000 0.815 108 L CB 0.994 42.956 42.059 -0.162 0.000 1.247 108 L HN 0.727 nan 8.230 nan 0.000 0.421 109 E N 2.208 122.386 120.200 -0.038 0.000 2.266 109 E HA 0.408 4.755 4.350 -0.005 0.000 0.268 109 E C -1.164 175.469 176.600 0.055 0.000 0.879 109 E CA -0.758 55.659 56.400 0.028 0.000 0.762 109 E CB 2.188 31.988 29.700 0.166 0.000 1.199 109 E HN 0.617 nan 8.360 nan 0.000 0.422 110 T N -0.046 114.535 114.554 0.044 0.000 2.770 110 T HA 0.618 4.965 4.350 -0.005 0.000 0.283 110 T C -0.200 174.531 174.700 0.053 0.000 0.988 110 T CA -0.660 61.469 62.100 0.048 0.000 0.957 110 T CB 0.110 68.996 68.868 0.030 0.000 0.930 110 T HN 0.283 nan 8.240 nan 0.000 0.443 111 I N 4.219 124.821 120.570 0.054 0.000 2.382 111 I HA 0.395 4.562 4.170 -0.005 0.000 0.285 111 I C -0.163 175.984 176.117 0.051 0.000 1.007 111 I CA -1.028 60.304 61.300 0.053 0.000 1.142 111 I CB 1.467 39.496 38.000 0.049 0.000 1.289 111 I HN 0.575 nan 8.210 nan 0.000 0.453 112 I N 7.352 127.951 120.570 0.048 0.000 2.352 112 I HA 0.323 4.490 4.170 -0.005 0.000 0.290 112 I C -0.346 175.808 176.117 0.063 0.000 1.036 112 I CA -0.172 61.157 61.300 0.048 0.000 1.336 112 I CB 0.597 38.617 38.000 0.033 0.000 1.407 112 I HN 0.355 nan 8.210 nan 0.000 0.497 113 L N 6.541 127.811 121.223 0.078 0.000 2.342 113 L HA 0.580 4.917 4.340 -0.005 0.000 0.271 113 L C -0.450 176.484 176.870 0.106 0.000 1.008 113 L CA -0.577 54.320 54.840 0.095 0.000 0.818 113 L CB 1.987 44.107 42.059 0.102 0.000 1.296 113 L HN 0.552 nan 8.230 nan 0.000 0.427 114 Q N 0.941 120.809 119.800 0.113 0.000 2.347 114 Q HA 0.753 5.090 4.340 -0.005 0.000 0.271 114 Q C -0.795 175.262 176.000 0.095 0.000 1.064 114 Q CA -0.390 55.479 55.803 0.109 0.000 0.800 114 Q CB 2.646 31.454 28.738 0.116 0.000 1.304 114 Q HN 0.830 nan 8.270 nan 0.000 0.438 115 G N 2.070 110.892 108.800 0.037 0.000 2.323 115 G HA2 0.101 4.058 3.960 -0.005 0.000 0.291 115 G HA3 0.101 4.058 3.960 -0.005 0.000 0.291 115 G C -1.678 173.169 174.900 -0.089 0.000 1.278 115 G CA -0.610 44.482 45.100 -0.014 0.000 0.860 115 G HN 0.811 nan 8.290 nan 0.000 0.504 116 N N -0.668 117.973 118.700 -0.098 0.000 2.483 116 N HA 0.437 5.174 4.740 -0.005 0.000 0.269 116 N C 1.454 176.838 175.510 -0.210 0.000 1.209 116 N CA 0.649 53.590 53.050 -0.181 0.000 0.969 116 N CB 1.794 40.195 38.487 -0.144 0.000 1.173 116 N HN 0.678 nan 8.380 nan 0.000 0.475 117 S N 0.471 115.933 115.700 -0.396 0.000 2.374 117 S HA -0.175 4.292 4.470 -0.005 0.000 0.227 117 S C 1.370 176.036 174.600 0.109 0.000 1.037 117 S CA 1.001 58.992 58.200 -0.349 0.000 1.024 117 S CB -0.607 62.339 63.200 -0.424 0.000 0.861 117 S HN 0.495 nan 8.310 nan 0.000 0.456 118 F N 1.827 121.773 119.950 -0.006 0.000 2.075 118 F HA 0.034 4.558 4.527 -0.005 0.000 0.297 118 F C 2.548 178.368 175.800 0.034 0.000 1.113 118 F CA 1.310 59.327 58.000 0.029 0.000 1.218 118 F CB -1.388 37.614 39.000 0.003 0.000 0.984 118 F HN 0.363 nan 8.300 nan 0.000 0.472 119 E N 0.136 120.470 120.200 0.223 0.000 2.097 119 E HA -0.234 4.113 4.350 -0.005 0.000 0.196 119 E C 2.350 179.017 176.600 0.113 0.000 1.000 119 E CA 1.677 58.145 56.400 0.115 0.000 0.804 119 E CB -0.352 29.376 29.700 0.047 0.000 0.740 119 E HN 0.376 nan 8.360 nan 0.000 0.454 120 I N 0.929 121.589 120.570 0.149 0.000 2.233 120 I HA -0.267 3.900 4.170 -0.005 0.000 0.243 120 I C 2.474 178.710 176.117 0.198 0.000 1.093 120 I CA 1.118 62.531 61.300 0.189 0.000 1.380 120 I CB -0.240 37.941 38.000 0.302 0.000 1.067 120 I HN 0.102 nan 8.210 nan 0.000 0.413 121 Q N 0.228 120.183 119.800 0.258 0.000 2.167 121 Q HA -0.213 4.124 4.340 -0.005 0.000 0.202 121 Q C 2.298 178.361 176.000 0.106 0.000 0.970 121 Q CA 1.119 57.035 55.803 0.188 0.000 0.855 121 Q CB -0.223 28.659 28.738 0.241 0.000 0.911 121 Q HN 0.418 nan 8.270 nan 0.000 0.438 122 R N 0.694 121.254 120.500 0.101 0.000 2.092 122 R HA -0.153 4.184 4.340 -0.005 0.000 0.231 122 R C 2.216 178.532 176.300 0.027 0.000 1.119 122 R CA 0.772 56.898 56.100 0.044 0.000 0.970 122 R CB -0.159 30.157 30.300 0.027 0.000 0.864 122 R HN 0.197 nan 8.270 nan 0.000 0.440 123 L N 1.536 122.783 121.223 0.040 0.000 2.012 123 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 123 L C 2.486 179.359 176.870 0.004 0.000 1.073 123 L CA 1.914 56.765 54.840 0.019 0.000 0.748 123 L CB -0.834 41.243 42.059 0.029 0.000 0.891 123 L HN 0.282 nan 8.230 nan 0.000 0.431 124 Q N -0.282 119.526 119.800 0.014 0.000 2.061 124 Q HA -0.220 4.117 4.340 -0.005 0.000 0.204 124 Q C 2.273 178.257 176.000 -0.026 0.000 0.984 124 Q CA 2.384 58.179 55.803 -0.012 0.000 0.846 124 Q CB -0.361 28.368 28.738 -0.015 0.000 0.902 124 Q HN 0.651 nan 8.270 nan 0.000 0.421 125 L N 0.470 121.685 121.223 -0.013 0.000 2.017 125 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 125 L C 2.532 179.388 176.870 -0.024 0.000 1.073 125 L CA 1.456 56.284 54.840 -0.020 0.000 0.745 125 L CB -0.431 41.622 42.059 -0.011 0.000 0.894 125 L HN 0.247 nan 8.230 nan 0.000 0.432 126 E N 0.198 120.386 120.200 -0.020 0.000 2.047 126 E HA -0.204 4.144 4.350 -0.005 0.000 0.191 126 E C 2.315 178.896 176.600 -0.031 0.000 0.987 126 E CA 1.193 57.579 56.400 -0.024 0.000 0.799 126 E CB -0.073 29.615 29.700 -0.021 0.000 0.752 126 E HN 0.488 nan 8.360 nan 0.000 0.449 127 I N 0.903 121.451 120.570 -0.038 0.000 2.252 127 I HA -0.160 4.007 4.170 -0.005 0.000 0.245 127 I C 2.520 178.611 176.117 -0.043 0.000 1.102 127 I CA 1.102 62.371 61.300 -0.052 0.000 1.385 127 I CB -0.464 37.497 38.000 -0.064 0.000 1.064 127 I HN 0.155 nan 8.210 nan 0.000 0.414 128 G N 0.207 108.982 108.800 -0.043 0.000 2.470 128 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.220 128 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.220 128 G C 1.551 176.435 174.900 -0.027 0.000 1.121 128 G CA 0.764 45.838 45.100 -0.043 0.000 0.766 128 G HN 0.526 nan 8.290 nan 0.000 0.553 129 G N -0.153 108.633 108.800 -0.024 0.000 2.985 129 G HA2 0.308 4.265 3.960 -0.005 0.000 0.209 129 G HA3 0.308 4.265 3.960 -0.005 0.000 0.209 129 G C 0.594 175.488 174.900 -0.009 0.000 1.165 129 G CA -0.471 44.620 45.100 -0.016 0.000 0.776 129 G HN 0.361 nan 8.290 nan 0.000 0.541 130 L N 1.067 122.284 121.223 -0.010 0.000 2.397 130 L HA 0.319 4.656 4.340 -0.005 0.000 0.271 130 L C 0.979 177.858 176.870 0.014 0.000 1.148 130 L CA -0.986 53.852 54.840 -0.003 0.000 0.825 130 L CB 0.810 42.859 42.059 -0.016 0.000 1.117 130 L HN 0.026 nan 8.230 nan 0.000 0.456 131 R N 1.988 122.499 120.500 0.018 0.000 2.522 131 R HA 0.100 4.437 4.340 -0.005 0.000 0.284 131 R C 0.853 177.183 176.300 0.049 0.000 1.032 131 R CA 1.191 57.308 56.100 0.028 0.000 1.049 131 R CB 0.199 30.513 30.300 0.022 0.000 0.956 131 R HN 0.931 nan 8.270 nan 0.000 0.422 132 G N 2.497 111.334 108.800 0.063 0.000 2.213 132 G HA2 -0.258 3.700 3.960 -0.005 0.000 0.236 132 G HA3 -0.258 3.700 3.960 -0.005 0.000 0.236 132 G C -0.219 174.769 174.900 0.147 0.000 0.991 132 G CA 0.064 45.225 45.100 0.101 0.000 0.629 132 G HN 0.534 nan 8.290 nan 0.000 0.517 133 V N 1.586 121.569 119.914 0.115 0.000 2.408 133 V HA 0.370 4.487 4.120 -0.005 0.000 0.267 133 V C 1.244 177.409 176.094 0.119 0.000 1.047 133 V CA 0.603 62.984 62.300 0.135 0.000 0.937 133 V CB 1.333 33.196 31.823 0.067 0.000 0.999 133 V HN 0.398 nan 8.190 nan 0.000 0.472 134 K N 4.026 124.522 120.400 0.160 0.000 2.334 134 K HA 0.270 4.587 4.320 -0.005 0.000 0.195 134 K C -0.147 176.590 176.600 0.230 0.000 1.045 134 K CA 0.574 56.953 56.287 0.154 0.000 1.004 134 K CB 0.565 33.145 32.500 0.134 0.000 0.837 134 K HN 0.512 nan 8.250 nan 0.000 0.510 135 F N 0.141 120.116 119.950 0.042 0.000 2.639 135 F HA 0.457 4.983 4.527 -0.002 0.000 0.320 135 F C -2.104 173.714 175.800 0.031 0.000 1.128 135 F CA -0.818 57.199 58.000 0.028 0.000 1.037 135 F CB 1.704 40.717 39.000 0.021 0.000 1.288 135 F HN -0.201 nan 8.300 nan 0.000 0.463 136 A N 5.827 128.350 122.820 -0.495 0.000 2.547 136 A HA 0.703 5.020 4.320 -0.005 0.000 0.279 136 A C -1.785 175.522 177.584 -0.461 0.000 1.088 136 A CA -0.727 51.125 52.037 -0.308 0.000 0.796 136 A CB 1.020 19.941 19.000 -0.133 0.000 1.308 136 A HN 0.407 nan 8.150 nan 0.000 0.415 137 K N 1.680 121.838 120.400 -0.404 0.000 2.397 137 K HA 0.549 4.866 4.320 -0.005 0.000 0.253 137 K C -1.534 175.001 176.600 -0.108 0.000 0.932 137 K CA -0.663 55.447 56.287 -0.294 0.000 0.795 137 K CB 2.514 34.820 32.500 -0.324 0.000 1.159 137 K HN 0.584 nan 8.250 nan 0.000 0.424 138 L N 1.624 122.782 121.223 -0.108 0.000 2.289 138 L HA 0.380 4.717 4.340 -0.005 0.000 0.285 138 L C -0.480 176.324 176.870 -0.109 0.000 1.049 138 L CA 0.210 54.996 54.840 -0.089 0.000 0.804 138 L CB 1.543 43.536 42.059 -0.109 0.000 1.195 138 L HN 0.508 nan 8.230 nan 0.000 0.428 139 T N 4.998 119.504 114.554 -0.080 0.000 2.743 139 T HA 0.388 4.735 4.350 -0.005 0.000 0.292 139 T C -0.203 174.408 174.700 -0.148 0.000 0.972 139 T CA -0.529 61.515 62.100 -0.093 0.000 0.967 139 T CB 0.403 69.253 68.868 -0.031 0.000 0.926 139 T HN 0.463 nan 8.240 nan 0.000 0.459 140 K N 1.903 122.133 120.400 -0.284 0.000 2.110 140 K HA 0.773 5.090 4.320 -0.005 0.000 0.263 140 K C -0.394 176.135 176.600 -0.118 0.000 0.975 140 K CA -0.701 55.315 56.287 -0.452 0.000 0.895 140 K CB 1.549 33.354 32.500 -1.157 0.000 1.060 140 K HN 0.631 nan 8.250 nan 0.000 0.448 141 A N 1.266 124.194 122.820 0.180 0.000 2.435 141 A HA 0.672 4.989 4.320 -0.005 0.000 0.304 141 A C -0.994 176.852 177.584 0.437 0.000 1.064 141 A CA -0.672 51.516 52.037 0.252 0.000 0.727 141 A CB 1.659 20.825 19.000 0.276 0.000 1.284 141 A HN 0.532 nan 8.150 nan 0.000 0.415 142 S N -0.120 115.646 115.700 0.110 0.000 2.542 142 S HA 0.438 4.905 4.470 -0.005 0.000 0.293 142 S C 1.298 175.563 174.600 -0.558 0.000 1.089 142 S CA 0.059 58.217 58.200 -0.071 0.000 0.961 142 S CB 1.859 64.999 63.200 -0.101 0.000 1.062 142 S HN 1.251 nan 8.310 nan 0.000 0.483 143 S N 1.829 117.229 115.700 -0.501 0.000 2.400 143 S HA -0.193 4.274 4.470 -0.005 0.000 0.232 143 S C 1.678 175.863 174.600 -0.693 0.000 1.025 143 S CA 1.547 59.215 58.200 -0.888 0.000 0.993 143 S CB -0.912 62.077 63.200 -0.351 0.000 0.808 143 S HN 0.832 nan 8.310 nan 0.000 0.478 144 F N 2.088 121.857 119.950 -0.301 0.000 2.408 144 F HA 0.199 4.723 4.527 -0.004 0.000 0.300 144 F C 1.785 177.490 175.800 -0.158 0.000 1.090 144 F CA 0.744 58.635 58.000 -0.182 0.000 1.427 144 F CB -0.794 38.151 39.000 -0.091 0.000 1.070 144 F HN 0.193 nan 8.300 nan 0.000 0.549 145 E N -0.285 119.460 120.200 -0.759 0.000 2.299 145 E HA -0.097 4.251 4.350 -0.005 0.000 0.193 145 E C 0.795 177.339 176.600 -0.094 0.000 0.998 145 E CA 1.260 57.431 56.400 -0.382 0.000 0.851 145 E CB -0.204 29.273 29.700 -0.371 0.000 0.795 145 E HN 0.826 nan 8.360 nan 0.000 0.492 146 Y N -2.617 117.638 120.300 -0.075 0.000 2.590 146 Y HA 0.426 4.973 4.550 -0.005 0.000 0.263 146 Y C 0.286 176.184 175.900 -0.003 0.000 1.069 146 Y CA -0.891 57.192 58.100 -0.028 0.000 1.242 146 Y CB -0.023 38.417 38.460 -0.033 0.000 1.357 146 Y HN -0.231 nan 8.280 nan 0.000 0.556 147 N N 0.000 118.646 118.700 -0.090 0.000 1.763 147 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 147 N CA 0.000 53.053 53.050 0.005 0.000 0.885 147 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667