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 2caj_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE 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 0.000 174.629 174.600 0.049 0.000 1.055 9 S CA 0.000 58.227 58.200 0.045 0.000 1.107 9 S CB 0.000 63.232 63.200 0.053 0.000 0.593 10 I N 3.396 123.997 120.570 0.052 0.000 3.105 10 I HA 0.145 4.313 4.170 -0.004 0.000 0.229 10 I C 0.057 176.207 176.117 0.056 0.000 0.995 10 I CA 0.988 62.320 61.300 0.054 0.000 2.431 10 I CB -1.707 36.317 38.000 0.040 0.000 0.883 10 I HN 0.484 nan 8.210 nan 0.000 0.373 11 I N 3.791 124.409 120.570 0.080 0.000 2.530 11 I HA 0.949 5.117 4.170 -0.004 0.000 0.297 11 I C 0.020 176.211 176.117 0.123 0.000 1.011 11 I CA -0.741 60.616 61.300 0.095 0.000 1.107 11 I CB 1.950 40.011 38.000 0.102 0.000 1.285 11 I HN 1.096 nan 8.210 nan 0.000 0.436 12 R N 5.498 126.049 120.500 0.086 0.000 2.343 12 R HA 0.770 5.107 4.340 -0.004 0.000 0.320 12 R C -1.314 175.032 176.300 0.077 0.000 0.956 12 R CA -0.248 55.855 56.100 0.005 0.000 0.836 12 R CB 0.430 30.709 30.300 -0.036 0.000 1.151 12 R HN 0.802 nan 8.270 nan 0.000 0.450 13 F N -0.644 119.306 119.950 0.001 0.000 2.679 13 F HA 0.880 5.405 4.527 -0.004 0.000 0.341 13 F C 0.271 176.069 175.800 -0.003 0.000 1.095 13 F CA -1.490 56.509 58.000 -0.002 0.000 1.004 13 F CB 1.629 40.627 39.000 -0.005 0.000 1.388 13 F HN 0.457 nan 8.300 nan 0.000 0.505 14 S N 0.145 115.987 115.700 0.237 0.000 2.566 14 S HA 0.875 5.343 4.470 -0.004 0.000 0.298 14 S C -1.499 173.217 174.600 0.193 0.000 1.083 14 S CA -0.473 57.783 58.200 0.094 0.000 0.978 14 S CB 1.618 64.857 63.200 0.065 0.000 1.073 14 S HN 0.652 nan 8.310 nan 0.000 0.491 15 V N 2.498 122.467 119.914 0.092 0.000 2.925 15 V HA 0.622 4.739 4.120 -0.004 0.000 0.311 15 V C -0.321 175.801 176.094 0.047 0.000 1.104 15 V CA -0.745 61.618 62.300 0.104 0.000 0.954 15 V CB 2.236 34.125 31.823 0.109 0.000 1.022 15 V HN 0.920 nan 8.190 nan 0.000 0.427 16 S N 1.657 117.383 115.700 0.042 0.000 2.747 16 S HA 1.055 5.523 4.470 -0.004 0.000 0.300 16 S C -0.167 174.444 174.600 0.017 0.000 1.121 16 S CA -0.110 58.104 58.200 0.023 0.000 0.995 16 S CB 1.759 64.972 63.200 0.021 0.000 1.113 16 S HN 1.487 nan 8.310 nan 0.000 0.547 17 L N 0.290 121.519 121.223 0.009 0.000 3.075 17 L HA 0.742 5.080 4.340 -0.004 0.000 0.274 17 L C -0.901 175.970 176.870 0.002 0.000 1.006 17 L CA -1.296 53.547 54.840 0.006 0.000 0.972 17 L CB 0.653 42.713 42.059 0.003 0.000 1.515 17 L HN 0.694 nan 8.230 nan 0.000 0.402 18 Q N 1.369 121.169 119.800 0.001 0.000 2.286 18 Q HA 0.496 4.834 4.340 -0.004 0.000 0.265 18 Q C 1.358 177.357 176.000 -0.002 0.000 1.080 18 Q CA 1.331 57.134 55.803 -0.000 0.000 0.906 18 Q CB 1.343 30.081 28.738 -0.000 0.000 1.227 18 Q HN 1.670 nan 8.270 nan 0.000 0.409 19 Q N 2.379 122.178 119.800 -0.002 0.000 2.449 19 Q HA -0.261 4.076 4.340 -0.004 0.000 0.214 19 Q C 1.588 177.586 176.000 -0.004 0.000 0.986 19 Q CA 2.174 57.975 55.803 -0.003 0.000 0.893 19 Q CB -1.412 27.324 28.738 -0.003 0.000 0.940 19 Q HN 0.935 nan 8.270 nan 0.000 0.477 20 N N 0.902 119.600 118.700 -0.003 0.000 2.135 20 N HA 0.081 4.819 4.740 -0.004 0.000 0.186 20 N C 2.073 177.580 175.510 -0.004 0.000 1.027 20 N CA 1.768 54.817 53.050 -0.003 0.000 0.849 20 N CB -0.505 37.981 38.487 -0.002 0.000 1.002 20 N HN 0.904 nan 8.380 nan 0.000 0.425 21 L N -0.906 120.314 121.223 -0.005 0.000 2.131 21 L HA 0.148 4.486 4.340 -0.004 0.000 0.210 21 L C 2.114 178.978 176.870 -0.010 0.000 1.092 21 L CA 1.540 56.376 54.840 -0.007 0.000 0.759 21 L CB -1.098 40.957 42.059 -0.006 0.000 0.903 21 L HN 0.284 nan 8.230 nan 0.000 0.435 22 L N 0.421 121.638 121.223 -0.010 0.000 2.275 22 L HA -0.114 4.223 4.340 -0.004 0.000 0.215 22 L C 1.926 178.788 176.870 -0.013 0.000 1.119 22 L CA 1.545 56.377 54.840 -0.013 0.000 0.790 22 L CB -0.922 41.130 42.059 -0.011 0.000 0.919 22 L HN 0.446 nan 8.230 nan 0.000 0.443 23 D N -0.607 119.787 120.400 -0.009 0.000 2.249 23 D HA -0.100 4.538 4.640 -0.004 0.000 0.205 23 D C 2.126 178.421 176.300 -0.008 0.000 0.962 23 D CA 1.083 55.078 54.000 -0.007 0.000 0.860 23 D CB 0.007 40.805 40.800 -0.004 0.000 0.955 23 D HN 0.564 nan 8.370 nan 0.000 0.505 24 E N 1.464 121.659 120.200 -0.009 0.000 2.077 24 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 24 E C 2.026 178.616 176.600 -0.016 0.000 0.989 24 E CA 0.745 57.139 56.400 -0.010 0.000 0.800 24 E CB -0.873 28.822 29.700 -0.010 0.000 0.746 24 E HN 0.173 nan 8.360 nan 0.000 0.452 25 L N 1.131 122.340 121.223 -0.023 0.000 1.988 25 L HA -0.059 4.279 4.340 -0.004 0.000 0.207 25 L C 1.797 178.646 176.870 -0.035 0.000 1.071 25 L CA 2.416 57.234 54.840 -0.037 0.000 0.744 25 L CB -0.223 41.811 42.059 -0.041 0.000 0.893 25 L HN 0.239 nan 8.230 nan 0.000 0.433 26 D N -0.554 119.832 120.400 -0.024 0.000 2.309 26 D HA -0.159 4.479 4.640 -0.004 0.000 0.212 26 D C 1.838 178.135 176.300 -0.004 0.000 0.968 26 D CA 0.826 54.817 54.000 -0.015 0.000 0.882 26 D CB -0.264 40.530 40.800 -0.010 0.000 0.918 26 D HN 0.500 nan 8.370 nan 0.000 0.503 27 N N 0.154 118.852 118.700 -0.003 0.000 2.333 27 N HA -0.038 4.700 4.740 -0.004 0.000 0.178 27 N C 1.685 177.203 175.510 0.013 0.000 1.018 27 N CA 0.214 53.267 53.050 0.005 0.000 0.882 27 N CB 0.335 38.824 38.487 0.004 0.000 0.984 27 N HN 0.028 nan 8.380 nan 0.000 0.434 28 R N 1.272 121.774 120.500 0.003 0.000 2.091 28 R HA -0.068 4.270 4.340 -0.004 0.000 0.238 28 R C 2.086 178.414 176.300 0.047 0.000 1.136 28 R CA 0.720 56.827 56.100 0.012 0.000 0.959 28 R CB -0.986 29.299 30.300 -0.026 0.000 0.856 28 R HN 0.227 nan 8.270 nan 0.000 0.437 29 I N 0.907 121.492 120.570 0.024 0.000 2.208 29 I HA -0.269 3.899 4.170 -0.004 0.000 0.245 29 I C 2.916 179.103 176.117 0.116 0.000 1.097 29 I CA 1.688 63.038 61.300 0.084 0.000 1.363 29 I CB -0.839 37.183 38.000 0.036 0.000 1.051 29 I HN 0.110 nan 8.210 nan 0.000 0.413 30 I N 0.511 121.119 120.570 0.064 0.000 2.054 30 I HA -0.136 4.032 4.170 -0.004 0.000 0.231 30 I C 2.096 178.245 176.117 0.054 0.000 1.052 30 I CA 2.271 63.601 61.300 0.050 0.000 1.320 30 I CB -1.791 36.227 38.000 0.029 0.000 1.063 30 I HN 0.275 nan 8.210 nan 0.000 0.393 31 K N 1.269 121.697 120.400 0.046 0.000 2.243 31 K HA 0.444 4.762 4.320 -0.004 0.000 0.232 31 K C 0.284 176.923 176.600 0.066 0.000 1.237 31 K CA 0.669 56.982 56.287 0.042 0.000 1.161 31 K CB -1.406 31.111 32.500 0.029 0.000 1.505 31 K HN 0.899 nan 8.250 nan 0.000 0.271 32 N N -1.256 117.496 118.700 0.086 0.000 2.034 32 N HA 0.034 4.771 4.740 -0.004 0.000 0.286 32 N C 0.814 176.354 175.510 0.051 0.000 1.316 32 N CA 0.194 53.315 53.050 0.119 0.000 0.854 32 N CB 0.803 39.442 38.487 0.254 0.000 1.582 32 N HN 0.708 nan 8.380 nan 0.000 0.719 33 G N 1.034 109.864 108.800 0.051 0.000 2.132 33 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.228 33 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.228 33 G C -0.429 174.417 174.900 -0.090 0.000 1.000 33 G CA -0.077 45.001 45.100 -0.036 0.000 0.693 33 G HN 0.307 nan 8.290 nan 0.000 0.515 34 Y N 0.762 121.060 120.300 -0.004 0.000 2.346 34 Y HA 0.401 4.949 4.550 -0.003 0.000 0.330 34 Y C 1.941 177.837 175.900 -0.006 0.000 1.178 34 Y CA 0.829 58.926 58.100 -0.005 0.000 1.331 34 Y CB 1.370 39.827 38.460 -0.005 0.000 1.253 34 Y HN 0.094 nan 8.280 nan 0.000 0.529 35 S N 0.415 116.192 115.700 0.129 0.000 2.414 35 S HA -0.019 4.449 4.470 -0.004 0.000 0.227 35 S C 0.132 174.778 174.600 0.076 0.000 1.022 35 S CA 0.790 59.033 58.200 0.072 0.000 0.958 35 S CB -0.072 63.152 63.200 0.040 0.000 0.797 35 S HN 0.668 nan 8.310 nan 0.000 0.493 36 S N 0.283 116.047 115.700 0.105 0.000 2.588 36 S HA 0.470 4.938 4.470 -0.004 0.000 0.275 36 S C 0.452 175.069 174.600 0.028 0.000 1.130 36 S CA -1.145 57.086 58.200 0.052 0.000 0.855 36 S CB 1.693 64.907 63.200 0.023 0.000 1.116 36 S HN 0.345 nan 8.310 nan 0.000 0.472 37 R N 0.603 121.091 120.500 -0.020 0.000 2.127 37 R HA -0.057 4.281 4.340 -0.004 0.000 0.238 37 R C 2.006 178.254 176.300 -0.088 0.000 1.134 37 R CA 1.793 57.851 56.100 -0.070 0.000 0.975 37 R CB -0.983 29.283 30.300 -0.056 0.000 0.865 37 R HN 0.598 nan 8.270 nan 0.000 0.447 38 S N 0.396 116.057 115.700 -0.065 0.000 2.419 38 S HA -0.212 4.256 4.470 -0.004 0.000 0.235 38 S C 1.877 176.442 174.600 -0.058 0.000 1.019 38 S CA 1.578 59.729 58.200 -0.081 0.000 0.982 38 S CB -0.079 63.073 63.200 -0.080 0.000 0.789 38 S HN 0.630 nan 8.310 nan 0.000 0.490 39 E N -0.495 119.695 120.200 -0.016 0.000 2.102 39 E HA -0.013 4.335 4.350 -0.004 0.000 0.190 39 E C 2.019 178.590 176.600 -0.049 0.000 0.971 39 E CA 0.707 57.151 56.400 0.073 0.000 0.821 39 E CB -0.186 29.654 29.700 0.233 0.000 0.777 39 E HN 0.486 nan 8.360 nan 0.000 0.460 40 L N 0.747 121.744 121.223 -0.377 0.000 2.027 40 L HA -0.114 4.224 4.340 -0.004 0.000 0.206 40 L C 2.178 178.868 176.870 -0.302 0.000 1.074 40 L CA 1.355 55.743 54.840 -0.752 0.000 0.745 40 L CB -0.505 41.047 42.059 -0.844 0.000 0.898 40 L HN 0.002 nan 8.230 nan 0.000 0.433 41 V N 0.188 119.994 119.914 -0.179 0.000 2.332 41 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 41 V C 2.800 178.873 176.094 -0.034 0.000 1.055 41 V CA 2.032 64.279 62.300 -0.089 0.000 1.038 41 V CB -0.857 30.926 31.823 -0.067 0.000 0.651 41 V HN 0.513 nan 8.190 nan 0.000 0.450 42 R N -0.009 120.476 120.500 -0.025 0.000 2.096 42 R HA -0.235 4.103 4.340 -0.004 0.000 0.240 42 R C 2.071 178.402 176.300 0.052 0.000 1.139 42 R CA 2.385 58.502 56.100 0.029 0.000 0.952 42 R CB -0.429 29.894 30.300 0.038 0.000 0.854 42 R HN 0.531 nan 8.270 nan 0.000 0.436 43 D N -0.033 120.390 120.400 0.038 0.000 2.097 43 D HA -0.136 4.502 4.640 -0.004 0.000 0.197 43 D C 1.996 178.322 176.300 0.044 0.000 0.984 43 D CA 1.238 55.279 54.000 0.067 0.000 0.826 43 D CB -0.201 40.667 40.800 0.114 0.000 0.973 43 D HN 0.254 nan 8.370 nan 0.000 0.460 44 M N 0.044 119.645 119.600 0.002 0.000 2.149 44 M HA -0.152 4.326 4.480 -0.004 0.000 0.261 44 M C 2.163 178.482 176.300 0.031 0.000 1.064 44 M CA 1.145 56.447 55.300 0.004 0.000 1.102 44 M CB -0.139 32.446 32.600 -0.025 0.000 1.369 44 M HN 0.022 nan 8.290 nan 0.000 0.408 45 I N -0.536 120.061 120.570 0.046 0.000 2.163 45 I HA -0.295 3.873 4.170 -0.004 0.000 0.240 45 I C 2.469 178.640 176.117 0.090 0.000 1.081 45 I CA 1.354 62.692 61.300 0.064 0.000 1.353 45 I CB -0.430 37.622 38.000 0.087 0.000 1.054 45 I HN 0.238 nan 8.210 nan 0.000 0.407 46 R N 0.706 121.278 120.500 0.120 0.000 2.113 46 R HA -0.246 4.092 4.340 -0.004 0.000 0.244 46 R C 2.203 178.610 176.300 0.179 0.000 1.142 46 R CA 1.912 58.126 56.100 0.190 0.000 0.953 46 R CB -0.443 29.957 30.300 0.167 0.000 0.860 46 R HN 0.462 nan 8.270 nan 0.000 0.438 47 E N 0.254 120.517 120.200 0.104 0.000 2.051 47 E HA -0.218 4.130 4.350 -0.004 0.000 0.192 47 E C 1.974 178.617 176.600 0.072 0.000 0.991 47 E CA 1.157 57.597 56.400 0.066 0.000 0.799 47 E CB 0.032 29.750 29.700 0.031 0.000 0.748 47 E HN 0.036 nan 8.360 nan 0.000 0.449 48 K N 0.892 121.333 120.400 0.067 0.000 2.057 48 K HA -0.097 4.221 4.320 -0.004 0.000 0.207 48 K C 1.891 178.544 176.600 0.088 0.000 1.049 48 K CA 0.989 57.310 56.287 0.058 0.000 0.931 48 K CB -0.187 32.336 32.500 0.037 0.000 0.714 48 K HN 0.063 nan 8.250 nan 0.000 0.440 49 L N -0.430 120.863 121.223 0.117 0.000 2.141 49 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 49 L C 2.121 179.209 176.870 0.364 0.000 1.094 49 L CA 0.605 55.522 54.840 0.128 0.000 0.763 49 L CB -0.358 41.667 42.059 -0.057 0.000 0.908 49 L HN -0.021 nan 8.230 nan 0.000 0.437 50 V N -0.005 120.156 119.914 0.413 0.000 2.307 50 V HA -0.242 3.876 4.120 -0.004 0.000 0.245 50 V C 2.341 178.591 176.094 0.259 0.000 1.045 50 V CA 1.753 64.267 62.300 0.358 0.000 1.024 50 V CB -0.423 31.482 31.823 0.137 0.000 0.651 50 V HN 0.451 nan 8.190 nan 0.000 0.449 51 E N 0.158 120.427 120.200 0.114 0.000 2.051 51 E HA -0.237 4.111 4.350 -0.004 0.000 0.192 51 E C 1.981 178.672 176.600 0.152 0.000 0.991 51 E CA 1.577 58.019 56.400 0.070 0.000 0.799 51 E CB -0.272 29.438 29.700 0.017 0.000 0.748 51 E HN 0.595 nan 8.360 nan 0.000 0.449 52 D N 0.564 121.046 120.400 0.137 0.000 2.104 52 D HA -0.208 4.429 4.640 -0.004 0.000 0.194 52 D C 1.659 178.058 176.300 0.165 0.000 0.994 52 D CA 0.838 54.911 54.000 0.122 0.000 0.830 52 D CB -0.624 40.220 40.800 0.075 0.000 0.959 52 D HN 0.176 nan 8.370 nan 0.000 0.452 53 N N -0.376 118.461 118.700 0.228 0.000 2.149 53 N HA -0.179 4.558 4.740 -0.004 0.000 0.188 53 N C 1.692 177.318 175.510 0.194 0.000 1.019 53 N CA 1.059 54.250 53.050 0.236 0.000 0.857 53 N CB -0.128 38.591 38.487 0.387 0.000 0.997 53 N HN 0.213 nan 8.380 nan 0.000 0.426 54 W N 1.168 122.479 121.300 0.017 0.000 2.453 54 W HA 0.216 4.874 4.660 -0.003 0.000 0.289 54 W C 2.711 179.154 176.519 -0.127 0.000 1.215 54 W CA 1.004 58.303 57.345 -0.077 0.000 1.297 54 W CB -0.750 28.636 29.460 -0.125 0.000 1.113 54 W HN 0.123 nan 8.180 nan 0.000 0.551 55 A N 0.924 123.853 122.820 0.181 0.000 1.917 55 A HA -0.240 4.078 4.320 -0.004 0.000 0.219 55 A C 1.604 179.363 177.584 0.293 0.000 1.182 55 A CA 2.050 54.206 52.037 0.198 0.000 0.633 55 A CB -0.914 18.186 19.000 0.167 0.000 0.819 55 A HN 0.493 nan 8.150 nan 0.000 0.448 56 E N -0.096 120.223 120.200 0.199 0.000 2.651 56 E HA 0.236 4.584 4.350 -0.004 0.000 0.213 56 E C -0.944 175.738 176.600 0.138 0.000 1.028 56 E CA -0.419 56.083 56.400 0.168 0.000 1.183 56 E CB -0.278 29.484 29.700 0.104 0.000 1.188 56 E HN 0.371 nan 8.360 nan 0.000 0.444 57 D N 2.275 122.782 120.400 0.179 0.000 2.256 57 D HA 0.039 4.677 4.640 -0.004 0.000 0.250 57 D C 0.050 176.430 176.300 0.133 0.000 1.093 57 D CA -0.495 53.556 54.000 0.084 0.000 0.882 57 D CB 0.832 41.598 40.800 -0.058 0.000 1.185 57 D HN 0.199 nan 8.370 nan 0.000 0.437 58 N N 3.568 122.300 118.700 0.053 0.000 2.354 58 N HA 0.155 4.893 4.740 -0.004 0.000 0.246 58 N C -2.179 173.358 175.510 0.045 0.000 1.285 58 N CA -1.149 51.926 53.050 0.041 0.000 0.925 58 N CB -0.111 38.383 38.487 0.013 0.000 1.174 58 N HN 0.232 nan 8.380 nan 0.000 0.478 59 P HA 0.153 nan 4.420 nan 0.000 0.259 59 P C 0.770 178.078 177.300 0.014 0.000 1.233 59 P CA 0.684 63.803 63.100 0.032 0.000 0.827 59 P CB -0.301 31.410 31.700 0.018 0.000 1.154 60 N N 0.125 118.828 118.700 0.004 0.000 2.457 60 N HA -0.093 4.644 4.740 -0.004 0.000 0.180 60 N C 0.850 176.356 175.510 -0.006 0.000 1.050 60 N CA 0.540 53.590 53.050 -0.001 0.000 0.906 60 N CB -0.907 37.578 38.487 -0.003 0.000 0.968 60 N HN 0.009 nan 8.380 nan 0.000 0.445 61 D N 1.155 121.548 120.400 -0.012 0.000 2.455 61 D HA 0.017 4.655 4.640 -0.004 0.000 0.234 61 D C -0.282 175.993 176.300 -0.041 0.000 1.224 61 D CA -0.142 53.839 54.000 -0.031 0.000 0.999 61 D CB -0.125 40.645 40.800 -0.051 0.000 1.072 61 D HN 0.389 nan 8.370 nan 0.000 0.514 62 E N 1.230 121.416 120.200 -0.023 0.000 2.349 62 E HA 0.004 4.352 4.350 -0.004 0.000 0.201 62 E C 0.888 177.480 176.600 -0.013 0.000 1.087 62 E CA 0.000 56.392 56.400 -0.014 0.000 1.128 62 E CB 0.177 29.882 29.700 0.008 0.000 1.188 62 E HN 0.376 nan 8.360 nan 0.000 0.445 63 S N -0.472 115.205 115.700 -0.038 0.000 2.559 63 S HA 0.127 4.595 4.470 -0.004 0.000 0.226 63 S C 0.716 175.295 174.600 -0.034 0.000 1.000 63 S CA -0.480 57.711 58.200 -0.016 0.000 0.948 63 S CB 0.379 63.576 63.200 -0.006 0.000 0.870 63 S HN -0.083 nan 8.310 nan 0.000 0.497 64 K N 1.727 122.050 120.400 -0.128 0.000 2.258 64 K HA 0.345 4.663 4.320 -0.004 0.000 0.264 64 K C -0.179 176.424 176.600 0.005 0.000 1.007 64 K CA -0.263 55.917 56.287 -0.177 0.000 0.941 64 K CB 0.526 32.616 32.500 -0.682 0.000 0.966 64 K HN 0.266 nan 8.250 nan 0.000 0.480 65 I N 0.808 121.465 120.570 0.145 0.000 2.530 65 I HA 0.522 4.689 4.170 -0.004 0.000 0.297 65 I C -0.022 176.277 176.117 0.304 0.000 1.011 65 I CA -0.760 60.638 61.300 0.165 0.000 1.107 65 I CB 1.473 39.508 38.000 0.058 0.000 1.285 65 I HN 0.665 nan 8.210 nan 0.000 0.436 66 A N 4.949 127.889 122.820 0.200 0.000 2.609 66 A HA 0.784 5.102 4.320 -0.004 0.000 0.291 66 A C -1.659 175.950 177.584 0.042 0.000 1.096 66 A CA -0.505 51.615 52.037 0.139 0.000 0.684 66 A CB 1.812 20.923 19.000 0.185 0.000 1.282 66 A HN 0.317 nan 8.150 nan 0.000 0.412 67 V N 1.290 121.201 119.914 -0.006 0.000 2.409 67 V HA 0.496 4.614 4.120 -0.004 0.000 0.291 67 V C -0.879 175.200 176.094 -0.025 0.000 1.020 67 V CA -0.417 61.872 62.300 -0.017 0.000 0.848 67 V CB 1.262 33.071 31.823 -0.023 0.000 0.990 67 V HN 0.795 nan 8.190 nan 0.000 0.430 68 L N 7.083 128.296 121.223 -0.017 0.000 2.264 68 L HA 0.624 4.962 4.340 -0.004 0.000 0.289 68 L C -0.358 176.514 176.870 0.003 0.000 1.044 68 L CA 0.193 55.023 54.840 -0.016 0.000 0.807 68 L CB 1.521 43.572 42.059 -0.015 0.000 1.192 68 L HN 0.447 nan 8.230 nan 0.000 0.425 69 V N 6.139 126.075 119.914 0.036 0.000 2.394 69 V HA 0.580 4.698 4.120 -0.004 0.000 0.282 69 V C -0.330 175.874 176.094 0.183 0.000 1.031 69 V CA -0.579 61.784 62.300 0.104 0.000 0.881 69 V CB 1.589 33.514 31.823 0.170 0.000 0.982 69 V HN 0.535 nan 8.190 nan 0.000 0.451 70 V N 6.276 126.294 119.914 0.173 0.000 2.638 70 V HA 0.553 4.671 4.120 -0.004 0.000 0.306 70 V C -0.405 175.825 176.094 0.227 0.000 1.052 70 V CA -0.466 61.970 62.300 0.226 0.000 0.885 70 V CB 2.149 34.084 31.823 0.187 0.000 0.999 70 V HN 0.680 nan 8.190 nan 0.000 0.424 71 I N 5.749 126.469 120.570 0.251 0.000 2.433 71 I HA 0.657 4.825 4.170 -0.004 0.000 0.292 71 I C -0.942 175.280 176.117 0.175 0.000 1.001 71 I CA -0.655 60.693 61.300 0.079 0.000 1.119 71 I CB 1.694 39.676 38.000 -0.030 0.000 1.289 71 I HN 0.836 nan 8.210 nan 0.000 0.438 72 Y N 2.954 123.266 120.300 0.020 0.000 2.638 72 Y HA 0.478 5.028 4.550 -0.001 0.000 0.335 72 Y C -1.187 174.727 175.900 0.023 0.000 1.155 72 Y CA -1.561 56.558 58.100 0.030 0.000 1.046 72 Y CB 0.824 39.306 38.460 0.038 0.000 1.303 72 Y HN 0.397 nan 8.280 nan 0.000 0.460 73 D N 1.430 121.962 120.400 0.220 0.000 2.338 73 D HA 0.059 4.697 4.640 -0.004 0.000 0.255 73 D C 0.530 176.964 176.300 0.223 0.000 1.237 73 D CA 0.290 54.362 54.000 0.120 0.000 0.883 73 D CB 0.296 41.169 40.800 0.121 0.000 1.087 73 D HN 0.904 nan 8.370 nan 0.000 0.485 74 H N 1.690 120.699 119.070 -0.101 0.000 2.539 74 H HA 0.160 4.713 4.556 -0.004 0.000 0.269 74 H C 0.510 175.883 175.328 0.075 0.000 0.980 74 H CA 0.623 56.683 56.048 0.020 0.000 1.152 74 H CB 0.027 29.654 29.762 -0.226 0.000 1.407 74 H HN 0.548 nan 8.280 nan 0.000 0.564 75 H N -0.732 118.219 119.070 -0.199 0.000 2.548 75 H HA 0.007 4.560 4.556 -0.005 0.000 0.265 75 H C 0.589 175.895 175.328 -0.036 0.000 0.969 75 H CA -0.109 55.843 56.048 -0.161 0.000 1.155 75 H CB 0.382 30.086 29.762 -0.096 0.000 1.394 75 H HN 0.295 nan 8.280 nan 0.000 0.570 76 Q N 2.463 122.336 119.800 0.121 0.000 2.320 76 Q HA -0.025 4.313 4.340 -0.004 0.000 0.262 76 Q C -0.046 175.994 176.000 0.067 0.000 1.225 76 Q CA -0.127 55.733 55.803 0.095 0.000 0.916 76 Q CB 0.023 28.827 28.738 0.110 0.000 1.417 76 Q HN 0.260 nan 8.270 nan 0.000 0.462 77 R N 3.070 123.596 120.500 0.044 0.000 2.570 77 R HA -0.044 4.293 4.340 -0.004 0.000 0.277 77 R C -0.041 176.268 176.300 0.015 0.000 1.039 77 R CA 0.829 56.944 56.100 0.025 0.000 1.065 77 R CB 0.297 30.605 30.300 0.015 0.000 0.964 77 R HN 0.919 nan 8.270 nan 0.000 0.428 78 E N 1.251 121.456 120.200 0.007 0.000 3.799 78 E HA -0.284 4.064 4.350 -0.004 0.000 0.320 78 E C 0.740 177.326 176.600 -0.024 0.000 0.760 78 E CA 0.857 57.254 56.400 -0.005 0.000 1.153 78 E CB -0.856 28.843 29.700 -0.002 0.000 1.589 78 E HN 0.584 nan 8.360 nan 0.000 0.448 79 L N 0.906 122.111 121.223 -0.030 0.000 2.042 79 L HA -0.145 4.193 4.340 -0.004 0.000 0.210 79 L C 1.628 178.415 176.870 -0.138 0.000 1.076 79 L CA 2.685 57.477 54.840 -0.081 0.000 0.749 79 L CB -0.517 41.487 42.059 -0.092 0.000 0.893 79 L HN 0.226 nan 8.230 nan 0.000 0.432 80 N N -1.318 117.312 118.700 -0.117 0.000 2.069 80 N HA -0.272 4.466 4.740 -0.004 0.000 0.191 80 N C 1.838 177.297 175.510 -0.085 0.000 1.031 80 N CA 1.416 54.399 53.050 -0.112 0.000 0.852 80 N CB -0.159 38.307 38.487 -0.036 0.000 1.018 80 N HN 0.349 nan 8.380 nan 0.000 0.423 81 Q N 1.156 120.923 119.800 -0.055 0.000 2.096 81 Q HA -0.040 4.298 4.340 -0.004 0.000 0.204 81 Q C 1.773 177.737 176.000 -0.059 0.000 0.982 81 Q CA 1.551 57.326 55.803 -0.047 0.000 0.850 81 Q CB -0.016 28.709 28.738 -0.021 0.000 0.901 81 Q HN 0.261 nan 8.270 nan 0.000 0.422 82 R N -0.807 119.658 120.500 -0.058 0.000 2.083 82 R HA -0.132 4.205 4.340 -0.004 0.000 0.237 82 R C 2.416 178.671 176.300 -0.076 0.000 1.137 82 R CA 1.959 58.026 56.100 -0.055 0.000 0.951 82 R CB -0.348 29.923 30.300 -0.048 0.000 0.851 82 R HN 0.383 nan 8.270 nan 0.000 0.434 83 M N -0.052 119.485 119.600 -0.104 0.000 2.159 83 M HA -0.173 4.305 4.480 -0.004 0.000 0.263 83 M C 2.205 178.425 176.300 -0.133 0.000 1.063 83 M CA 1.619 56.849 55.300 -0.117 0.000 1.110 83 M CB -0.264 32.243 32.600 -0.154 0.000 1.374 83 M HN 0.139 nan 8.290 nan 0.000 0.411 84 I N 0.099 120.571 120.570 -0.163 0.000 2.252 84 I HA -0.276 3.891 4.170 -0.004 0.000 0.245 84 I C 1.860 177.745 176.117 -0.388 0.000 1.102 84 I CA 1.075 62.189 61.300 -0.309 0.000 1.385 84 I CB -0.498 37.338 38.000 -0.272 0.000 1.064 84 I HN 0.223 nan 8.210 nan 0.000 0.414 85 D N 0.992 121.290 120.400 -0.170 0.000 2.123 85 D HA -0.158 4.479 4.640 -0.004 0.000 0.196 85 D C 2.244 178.532 176.300 -0.019 0.000 0.992 85 D CA 1.425 55.395 54.000 -0.050 0.000 0.833 85 D CB -0.224 40.573 40.800 -0.006 0.000 0.954 85 D HN 0.325 nan 8.370 nan 0.000 0.455 86 I N 0.739 121.283 120.570 -0.042 0.000 2.142 86 I HA -0.263 3.905 4.170 -0.004 0.000 0.240 86 I C 2.608 178.724 176.117 -0.002 0.000 1.078 86 I CA 1.008 62.299 61.300 -0.015 0.000 1.343 86 I CB -0.236 37.749 38.000 -0.025 0.000 1.046 86 I HN -0.015 nan 8.210 nan 0.000 0.405 87 Q N 0.829 120.601 119.800 -0.048 0.000 2.061 87 Q HA -0.264 4.074 4.340 -0.004 0.000 0.204 87 Q C 2.104 178.160 176.000 0.092 0.000 0.984 87 Q CA 2.012 57.810 55.803 -0.008 0.000 0.846 87 Q CB -0.388 28.315 28.738 -0.058 0.000 0.902 87 Q HN 0.638 nan 8.270 nan 0.000 0.421 88 H N -0.883 118.206 119.070 0.031 0.000 2.421 88 H HA -0.067 4.487 4.556 -0.003 0.000 0.298 88 H C 1.770 177.116 175.328 0.029 0.000 1.087 88 H CA 0.758 56.826 56.048 0.033 0.000 1.330 88 H CB 0.224 30.002 29.762 0.027 0.000 1.388 88 H HN 0.414 nan 8.280 nan 0.000 0.526 89 A N 0.547 123.456 122.820 0.148 0.000 2.123 89 A HA -0.079 4.239 4.320 -0.004 0.000 0.214 89 A C 2.342 179.969 177.584 0.073 0.000 1.152 89 A CA 0.848 52.938 52.037 0.089 0.000 0.728 89 A CB -0.222 18.817 19.000 0.064 0.000 0.814 89 A HN 0.464 nan 8.150 nan 0.000 0.464 90 S N -1.799 113.947 115.700 0.077 0.000 2.481 90 S HA 0.297 4.764 4.470 -0.004 0.000 0.231 90 S C 1.650 176.294 174.600 0.074 0.000 0.996 90 S CA 1.287 59.529 58.200 0.070 0.000 0.942 90 S CB -0.300 62.941 63.200 0.067 0.000 0.768 90 S HN 1.777 nan 8.310 nan 0.000 0.520 91 G N 1.083 109.930 108.800 0.079 0.000 2.241 91 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.244 91 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.244 91 G C 0.403 175.354 174.900 0.085 0.000 0.998 91 G CA 0.455 45.598 45.100 0.071 0.000 0.621 91 G HN 1.255 nan 8.290 nan 0.000 0.519 92 T N -1.605 113.009 114.554 0.099 0.000 2.813 92 T HA 0.487 4.835 4.350 -0.004 0.000 0.297 92 T C -0.041 174.762 174.700 0.171 0.000 1.036 92 T CA 0.525 62.694 62.100 0.115 0.000 1.044 92 T CB 1.788 70.714 68.868 0.095 0.000 0.993 92 T HN 0.845 nan 8.240 nan 0.000 0.535 93 H N 0.241 119.341 119.070 0.050 0.000 2.539 93 H HA 0.521 5.075 4.556 -0.003 0.000 0.332 93 H C -1.091 174.267 175.328 0.050 0.000 1.031 93 H CA -1.102 54.976 56.048 0.050 0.000 1.206 93 H CB 0.828 30.611 29.762 0.034 0.000 1.446 93 H HN 0.536 nan 8.280 nan 0.000 0.496 94 V N 8.160 127.986 119.914 -0.146 0.000 2.427 94 V HA 0.026 4.143 4.120 -0.004 0.000 0.268 94 V C 1.367 177.200 176.094 -0.434 0.000 1.046 94 V CA 0.008 62.191 62.300 -0.196 0.000 0.970 94 V CB 0.632 32.428 31.823 -0.044 0.000 1.001 94 V HN 0.840 nan 8.190 nan 0.000 0.476 95 L N 3.668 124.677 121.223 -0.357 0.000 2.202 95 L HA 0.209 4.547 4.340 -0.004 0.000 0.205 95 L C 0.852 177.646 176.870 -0.128 0.000 1.083 95 L CA 0.864 55.524 54.840 -0.300 0.000 0.790 95 L CB 0.302 42.250 42.059 -0.186 0.000 0.942 95 L HN 0.708 nan 8.230 nan 0.000 0.452 96 C N -0.161 119.087 119.300 -0.087 0.000 3.113 96 C HA 0.519 4.977 4.460 -0.004 0.000 0.376 96 C C -0.317 174.661 174.990 -0.021 0.000 1.077 96 C CA -0.534 58.463 59.018 -0.036 0.000 1.253 96 C CB 1.186 28.907 27.740 -0.031 0.000 1.637 96 C HN 0.391 nan 8.230 nan 0.000 0.535 97 T N 2.267 116.829 114.554 0.013 0.000 2.893 97 T HA 0.806 5.154 4.350 -0.004 0.000 0.293 97 T C -0.652 174.081 174.700 0.054 0.000 1.027 97 T CA -0.240 61.868 62.100 0.014 0.000 0.988 97 T CB 1.758 70.642 68.868 0.028 0.000 1.043 97 T HN 0.780 nan 8.240 nan 0.000 0.461 98 T N 2.887 117.442 114.554 0.001 0.000 2.841 98 T HA 0.576 4.924 4.350 -0.004 0.000 0.283 98 T C -1.239 173.451 174.700 -0.016 0.000 1.000 98 T CA -0.547 61.580 62.100 0.043 0.000 0.977 98 T CB 0.882 69.757 68.868 0.011 0.000 0.979 98 T HN 0.774 nan 8.240 nan 0.000 0.446 99 H N 1.499 120.581 119.070 0.020 0.000 2.589 99 H HA 0.701 5.254 4.556 -0.005 0.000 0.351 99 H C -0.176 175.149 175.328 -0.004 0.000 1.074 99 H CA -0.771 55.283 56.048 0.011 0.000 1.203 99 H CB 1.136 30.917 29.762 0.032 0.000 1.558 99 H HN 0.640 nan 8.280 nan 0.000 0.522 100 I N -1.657 118.955 120.570 0.069 0.000 2.934 100 I HA 0.475 4.643 4.170 -0.004 0.000 0.306 100 I C -0.591 175.509 176.117 -0.028 0.000 1.110 100 I CA -0.964 60.367 61.300 0.051 0.000 1.019 100 I CB 2.440 40.446 38.000 0.009 0.000 1.227 100 I HN 0.483 nan 8.210 nan 0.000 0.434 101 H N 4.329 123.301 119.070 -0.163 0.000 2.690 101 H HA 0.330 4.884 4.556 -0.004 0.000 0.314 101 H C -0.023 175.207 175.328 -0.163 0.000 1.069 101 H CA -0.216 55.696 56.048 -0.227 0.000 1.436 101 H CB 2.051 31.673 29.762 -0.233 0.000 1.462 101 H HN 0.672 nan 8.280 nan 0.000 0.511 102 M N 1.665 121.209 119.600 -0.093 0.000 2.501 102 M HA 0.026 4.504 4.480 -0.004 0.000 0.261 102 M C -0.283 175.998 176.300 -0.033 0.000 1.129 102 M CA 0.774 56.033 55.300 -0.068 0.000 1.126 102 M CB 0.279 32.817 32.600 -0.103 0.000 1.359 102 M HN 0.680 nan 8.290 nan 0.000 0.471 103 D N -3.045 117.334 120.400 -0.035 0.000 2.827 103 D HA 0.201 4.839 4.640 -0.004 0.000 0.336 103 D C 0.301 176.539 176.300 -0.103 0.000 1.374 103 D CA -0.001 53.982 54.000 -0.029 0.000 0.794 103 D CB 0.337 41.175 40.800 0.063 0.000 1.364 103 D HN -0.120 nan 8.370 nan 0.000 0.464 104 E N -1.200 118.835 120.200 -0.275 0.000 2.274 104 E HA -0.051 4.296 4.350 -0.004 0.000 0.194 104 E C 1.385 177.728 176.600 -0.427 0.000 0.996 104 E CA 1.968 58.195 56.400 -0.289 0.000 0.840 104 E CB -1.137 28.379 29.700 -0.306 0.000 0.772 104 E HN 0.639 nan 8.360 nan 0.000 0.491 105 H N -0.686 118.341 119.070 -0.072 0.000 2.486 105 H HA 0.279 4.832 4.556 -0.006 0.000 0.287 105 H C 0.461 175.692 175.328 -0.162 0.000 1.010 105 H CA 0.415 56.387 56.048 -0.127 0.000 1.324 105 H CB 0.516 30.252 29.762 -0.044 0.000 1.446 105 H HN 0.178 nan 8.280 nan 0.000 0.537 106 N N 0.292 118.955 118.700 -0.061 0.000 2.284 106 N HA 0.305 5.043 4.740 -0.004 0.000 0.300 106 N C -1.386 173.914 175.510 -0.350 0.000 1.047 106 N CA -0.398 52.552 53.050 -0.165 0.000 0.821 106 N CB 2.883 41.314 38.487 -0.094 0.000 1.337 106 N HN 0.153 nan 8.380 nan 0.000 0.482 107 C N 2.541 121.509 119.300 -0.555 0.000 2.456 107 C HA 0.644 5.102 4.460 -0.004 0.000 0.325 107 C C -0.285 174.382 174.990 -0.538 0.000 1.217 107 C CA -0.711 57.895 59.018 -0.688 0.000 1.687 107 C CB 0.225 27.354 27.740 -1.019 0.000 2.270 107 C HN 0.722 nan 8.230 nan 0.000 0.499 108 L N 4.858 125.891 121.223 -0.317 0.000 2.322 108 L HA 0.659 4.997 4.340 -0.004 0.000 0.281 108 L C -0.347 176.436 176.870 -0.145 0.000 1.014 108 L CA 0.076 54.801 54.840 -0.190 0.000 0.815 108 L CB 1.128 43.099 42.059 -0.147 0.000 1.247 108 L HN 0.855 nan 8.230 nan 0.000 0.421 109 E N 2.716 122.856 120.200 -0.100 0.000 2.248 109 E HA 0.427 4.774 4.350 -0.004 0.000 0.267 109 E C -1.419 175.112 176.600 -0.115 0.000 0.877 109 E CA -0.687 55.592 56.400 -0.203 0.000 0.759 109 E CB 1.894 31.421 29.700 -0.289 0.000 1.182 109 E HN 0.631 nan 8.360 nan 0.000 0.418 110 T N 2.075 116.554 114.554 -0.126 0.000 2.779 110 T HA 0.603 4.951 4.350 -0.004 0.000 0.280 110 T C -0.182 174.473 174.700 -0.075 0.000 0.987 110 T CA -0.697 61.362 62.100 -0.069 0.000 0.966 110 T CB 0.305 69.146 68.868 -0.044 0.000 0.933 110 T HN 0.360 nan 8.240 nan 0.000 0.442 111 I N 4.165 124.705 120.570 -0.051 0.000 2.410 111 I HA 0.420 4.587 4.170 -0.004 0.000 0.286 111 I C -0.331 175.768 176.117 -0.031 0.000 1.009 111 I CA -1.039 60.235 61.300 -0.044 0.000 1.111 111 I CB 1.722 39.700 38.000 -0.038 0.000 1.262 111 I HN 0.581 nan 8.210 nan 0.000 0.443 112 I N 7.207 127.754 120.570 -0.038 0.000 2.315 112 I HA 0.412 4.579 4.170 -0.004 0.000 0.291 112 I C -0.485 175.602 176.117 -0.049 0.000 1.006 112 I CA -0.315 60.962 61.300 -0.038 0.000 1.265 112 I CB 0.909 38.881 38.000 -0.046 0.000 1.387 112 I HN 0.355 nan 8.210 nan 0.000 0.475 113 L N 6.371 127.584 121.223 -0.016 0.000 2.381 113 L HA 0.531 4.869 4.340 -0.004 0.000 0.268 113 L C -0.536 176.350 176.870 0.027 0.000 0.997 113 L CA -0.532 54.307 54.840 -0.000 0.000 0.818 113 L CB 2.245 44.330 42.059 0.044 0.000 1.310 113 L HN 0.556 nan 8.230 nan 0.000 0.416 114 Q N 0.998 120.815 119.800 0.028 0.000 2.353 114 Q HA 0.758 5.095 4.340 -0.004 0.000 0.268 114 Q C -0.597 175.451 176.000 0.079 0.000 1.045 114 Q CA -0.318 55.522 55.803 0.062 0.000 0.811 114 Q CB 2.544 31.333 28.738 0.084 0.000 1.305 114 Q HN 0.829 nan 8.270 nan 0.000 0.447 115 G N 2.299 111.123 108.800 0.039 0.000 2.360 115 G HA2 0.082 4.039 3.960 -0.004 0.000 0.276 115 G HA3 0.082 4.039 3.960 -0.004 0.000 0.276 115 G C -1.677 173.192 174.900 -0.052 0.000 1.256 115 G CA -0.492 44.622 45.100 0.024 0.000 0.890 115 G HN 0.785 nan 8.290 nan 0.000 0.486 116 N N -1.323 117.356 118.700 -0.034 0.000 2.485 116 N HA 0.484 5.222 4.740 -0.004 0.000 0.280 116 N C 1.394 176.836 175.510 -0.114 0.000 1.205 116 N CA 0.550 53.545 53.050 -0.091 0.000 0.959 116 N CB 1.963 40.449 38.487 -0.002 0.000 1.206 116 N HN 0.754 nan 8.380 nan 0.000 0.545 117 S N -0.621 114.933 115.700 -0.243 0.000 2.419 117 S HA -0.092 4.376 4.470 -0.004 0.000 0.233 117 S C 1.072 175.588 174.600 -0.140 0.000 1.016 117 S CA 0.664 58.688 58.200 -0.292 0.000 0.974 117 S CB -0.794 62.130 63.200 -0.461 0.000 0.786 117 S HN 0.560 nan 8.310 nan 0.000 0.492 118 F N 1.696 121.690 119.950 0.073 0.000 2.446 118 F HA 0.307 4.832 4.527 -0.003 0.000 0.292 118 F C 2.515 178.359 175.800 0.072 0.000 1.096 118 F CA 0.309 58.358 58.000 0.082 0.000 1.438 118 F CB -0.165 38.865 39.000 0.051 0.000 1.107 118 F HN 0.164 nan 8.300 nan 0.000 0.546 119 E N 0.747 121.064 120.200 0.195 0.000 2.077 119 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 119 E C 2.200 178.869 176.600 0.115 0.000 0.989 119 E CA 1.418 57.897 56.400 0.132 0.000 0.800 119 E CB -0.193 29.568 29.700 0.101 0.000 0.746 119 E HN 0.409 nan 8.360 nan 0.000 0.452 120 I N 0.720 121.365 120.570 0.125 0.000 2.202 120 I HA -0.277 3.890 4.170 -0.004 0.000 0.242 120 I C 2.664 178.847 176.117 0.111 0.000 1.091 120 I CA 1.093 62.477 61.300 0.139 0.000 1.368 120 I CB -0.096 38.053 38.000 0.250 0.000 1.058 120 I HN 0.088 nan 8.210 nan 0.000 0.410 121 Q N 1.022 120.888 119.800 0.111 0.000 2.124 121 Q HA -0.229 4.109 4.340 -0.004 0.000 0.202 121 Q C 2.262 178.299 176.000 0.061 0.000 0.977 121 Q CA 1.549 57.387 55.803 0.057 0.000 0.850 121 Q CB -0.175 28.577 28.738 0.024 0.000 0.901 121 Q HN 0.252 nan 8.270 nan 0.000 0.429 122 R N -0.392 120.164 120.500 0.093 0.000 2.073 122 R HA -0.163 4.174 4.340 -0.004 0.000 0.234 122 R C 2.132 178.462 176.300 0.050 0.000 1.134 122 R CA 1.457 57.605 56.100 0.081 0.000 0.952 122 R CB -0.462 29.898 30.300 0.100 0.000 0.850 122 R HN 0.411 nan 8.270 nan 0.000 0.433 123 L N 1.593 122.847 121.223 0.051 0.000 2.012 123 L HA -0.236 4.101 4.340 -0.004 0.000 0.210 123 L C 2.509 179.386 176.870 0.011 0.000 1.073 123 L CA 1.967 56.826 54.840 0.032 0.000 0.748 123 L CB -0.843 41.239 42.059 0.039 0.000 0.891 123 L HN 0.309 nan 8.230 nan 0.000 0.431 124 Q N -0.326 119.478 119.800 0.007 0.000 2.061 124 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 124 Q C 2.253 178.240 176.000 -0.022 0.000 0.984 124 Q CA 2.512 58.303 55.803 -0.018 0.000 0.846 124 Q CB -0.282 28.435 28.738 -0.035 0.000 0.902 124 Q HN 0.680 nan 8.270 nan 0.000 0.421 125 L N 0.289 121.508 121.223 -0.007 0.000 2.027 125 L HA -0.164 4.174 4.340 -0.004 0.000 0.206 125 L C 2.462 179.330 176.870 -0.002 0.000 1.074 125 L CA 1.316 56.153 54.840 -0.005 0.000 0.745 125 L CB -0.386 41.680 42.059 0.013 0.000 0.898 125 L HN 0.211 nan 8.230 nan 0.000 0.433 126 E N 0.308 120.511 120.200 0.005 0.000 2.077 126 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 126 E C 2.296 178.891 176.600 -0.008 0.000 0.989 126 E CA 1.240 57.642 56.400 0.002 0.000 0.800 126 E CB -0.099 29.606 29.700 0.008 0.000 0.746 126 E HN 0.456 nan 8.360 nan 0.000 0.452 127 I N 0.806 121.368 120.570 -0.014 0.000 2.226 127 I HA -0.179 3.989 4.170 -0.004 0.000 0.245 127 I C 2.523 178.629 176.117 -0.017 0.000 1.100 127 I CA 1.144 62.429 61.300 -0.024 0.000 1.374 127 I CB -0.462 37.520 38.000 -0.030 0.000 1.057 127 I HN 0.176 nan 8.210 nan 0.000 0.413 128 G N 0.260 109.048 108.800 -0.020 0.000 2.448 128 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.219 128 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.219 128 G C 1.636 176.532 174.900 -0.007 0.000 1.127 128 G CA 0.752 45.841 45.100 -0.018 0.000 0.766 128 G HN 0.520 nan 8.290 nan 0.000 0.552 129 G N 0.033 108.829 108.800 -0.007 0.000 2.598 129 G HA2 0.168 4.126 3.960 -0.004 0.000 0.215 129 G HA3 0.168 4.126 3.960 -0.004 0.000 0.215 129 G C 0.687 175.588 174.900 0.002 0.000 1.131 129 G CA -0.352 44.747 45.100 -0.001 0.000 0.785 129 G HN 0.390 nan 8.290 nan 0.000 0.539 130 L N 0.907 122.130 121.223 -0.001 0.000 2.416 130 L HA 0.241 4.578 4.340 -0.004 0.000 0.272 130 L C 1.131 178.008 176.870 0.012 0.000 1.161 130 L CA -0.773 54.065 54.840 -0.002 0.000 0.845 130 L CB 0.811 42.858 42.059 -0.019 0.000 1.119 130 L HN 0.082 nan 8.230 nan 0.000 0.464 131 R N 2.004 122.512 120.500 0.014 0.000 2.570 131 R HA 0.137 4.474 4.340 -0.004 0.000 0.277 131 R C 0.975 177.298 176.300 0.038 0.000 1.039 131 R CA 1.134 57.249 56.100 0.026 0.000 1.065 131 R CB 0.318 30.631 30.300 0.022 0.000 0.964 131 R HN 0.927 nan 8.270 nan 0.000 0.428 132 G N 2.387 111.223 108.800 0.059 0.000 2.268 132 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.240 132 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.240 132 G C -0.126 174.857 174.900 0.139 0.000 1.010 132 G CA 0.066 45.224 45.100 0.096 0.000 0.618 132 G HN 0.546 nan 8.290 nan 0.000 0.516 133 V N 2.018 121.997 119.914 0.107 0.000 2.455 133 V HA 0.361 4.479 4.120 -0.004 0.000 0.273 133 V C 1.180 177.346 176.094 0.121 0.000 1.045 133 V CA 0.853 63.234 62.300 0.134 0.000 0.976 133 V CB 1.362 33.230 31.823 0.076 0.000 0.993 133 V HN 0.426 nan 8.190 nan 0.000 0.475 134 K N 4.491 124.986 120.400 0.157 0.000 2.358 134 K HA 0.343 4.660 4.320 -0.004 0.000 0.200 134 K C -0.348 176.391 176.600 0.232 0.000 1.030 134 K CA 0.204 56.579 56.287 0.147 0.000 1.097 134 K CB 0.790 33.360 32.500 0.116 0.000 0.862 134 K HN 0.523 nan 8.250 nan 0.000 0.534 135 F N 0.430 120.396 119.950 0.027 0.000 2.662 135 F HA 0.341 4.867 4.527 -0.001 0.000 0.319 135 F C -2.172 173.638 175.800 0.017 0.000 1.079 135 F CA -0.686 57.321 58.000 0.012 0.000 1.062 135 F CB 1.366 40.367 39.000 0.001 0.000 1.299 135 F HN -0.151 nan 8.300 nan 0.000 0.487 136 A N 6.016 128.663 122.820 -0.288 0.000 2.741 136 A HA 0.596 4.913 4.320 -0.004 0.000 0.298 136 A C -1.718 175.657 177.584 -0.349 0.000 1.153 136 A CA -0.721 51.208 52.037 -0.180 0.000 0.816 136 A CB 0.753 19.704 19.000 -0.081 0.000 1.396 136 A HN 0.400 nan 8.150 nan 0.000 0.407 137 K N 1.363 121.544 120.400 -0.366 0.000 2.259 137 K HA 0.589 4.907 4.320 -0.004 0.000 0.252 137 K C -1.437 175.081 176.600 -0.136 0.000 0.936 137 K CA -0.850 55.259 56.287 -0.297 0.000 0.810 137 K CB 2.661 34.953 32.500 -0.348 0.000 1.143 137 K HN 0.460 nan 8.250 nan 0.000 0.427 138 L N 1.762 122.895 121.223 -0.150 0.000 2.275 138 L HA 0.296 4.634 4.340 -0.004 0.000 0.288 138 L C -0.459 176.308 176.870 -0.172 0.000 1.046 138 L CA 0.144 54.896 54.840 -0.148 0.000 0.805 138 L CB 1.461 43.411 42.059 -0.182 0.000 1.193 138 L HN 0.517 nan 8.230 nan 0.000 0.426 139 T N 5.059 119.528 114.554 -0.141 0.000 2.733 139 T HA 0.399 4.746 4.350 -0.004 0.000 0.294 139 T C -0.157 174.408 174.700 -0.224 0.000 0.956 139 T CA -0.542 61.467 62.100 -0.152 0.000 0.987 139 T CB 0.377 69.199 68.868 -0.078 0.000 0.920 139 T HN 0.406 nan 8.240 nan 0.000 0.470 140 K N 1.999 122.174 120.400 -0.375 0.000 2.138 140 K HA 0.766 5.083 4.320 -0.004 0.000 0.263 140 K C -0.411 176.082 176.600 -0.178 0.000 0.965 140 K CA -0.683 55.260 56.287 -0.573 0.000 0.868 140 K CB 1.701 33.366 32.500 -1.391 0.000 1.083 140 K HN 0.624 nan 8.250 nan 0.000 0.443 141 A N 1.433 124.353 122.820 0.168 0.000 2.380 141 A HA 0.688 5.006 4.320 -0.004 0.000 0.315 141 A C -0.890 176.970 177.584 0.459 0.000 1.101 141 A CA -0.692 51.500 52.037 0.259 0.000 0.771 141 A CB 1.593 20.757 19.000 0.274 0.000 1.287 141 A HN 0.540 nan 8.150 nan 0.000 0.436 142 S N 0.026 115.775 115.700 0.082 0.000 2.513 142 S HA 0.379 4.847 4.470 -0.004 0.000 0.299 142 S C 1.162 175.308 174.600 -0.757 0.000 1.087 142 S CA -0.348 57.720 58.200 -0.220 0.000 1.012 142 S CB 1.795 64.761 63.200 -0.390 0.000 1.044 142 S HN 0.746 nan 8.310 nan 0.000 0.485 143 S N 1.405 116.682 115.700 -0.705 0.000 2.409 143 S HA -0.221 4.247 4.470 -0.004 0.000 0.237 143 S C 1.592 175.741 174.600 -0.751 0.000 1.060 143 S CA 2.296 59.929 58.200 -0.945 0.000 1.052 143 S CB -0.564 62.445 63.200 -0.320 0.000 0.871 143 S HN 0.805 nan 8.310 nan 0.000 0.465 144 F N 1.459 121.208 119.950 -0.335 0.000 2.293 144 F HA 0.108 4.633 4.527 -0.003 0.000 0.300 144 F C 1.857 177.562 175.800 -0.159 0.000 1.086 144 F CA 0.735 58.621 58.000 -0.190 0.000 1.375 144 F CB -0.879 38.067 39.000 -0.091 0.000 1.045 144 F HN 0.149 nan 8.300 nan 0.000 0.516 145 E N -0.058 119.814 120.200 -0.546 0.000 2.208 145 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 145 E C 1.022 177.612 176.600 -0.018 0.000 0.988 145 E CA 1.537 57.822 56.400 -0.193 0.000 0.828 145 E CB -0.285 29.285 29.700 -0.216 0.000 0.763 145 E HN 0.835 nan 8.360 nan 0.000 0.478 146 Y N -3.357 116.912 120.300 -0.053 0.000 2.610 146 Y HA 0.385 4.933 4.550 -0.003 0.000 0.254 146 Y C 0.242 176.146 175.900 0.006 0.000 1.110 146 Y CA -0.059 58.031 58.100 -0.016 0.000 1.238 146 Y CB -0.458 37.984 38.460 -0.029 0.000 1.322 146 Y HN -0.097 nan 8.280 nan 0.000 0.547 147 N N 0.000 118.638 118.700 -0.104 0.000 1.763 147 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 147 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 147 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667