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 1f38_1_C DATA FIRST_RESID 3102 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 3102 I HA 0.000 nan 4.170 nan 0.000 0.288 3102 I C 0.000 176.171 176.117 0.089 0.000 1.063 3102 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 3102 I CB 0.000 37.827 38.000 -0.289 0.000 1.214 3103 P HA 0.243 nan 4.420 nan 0.000 0.276 3103 P C -0.178 177.271 177.300 0.248 0.000 1.244 3103 P CA -0.128 63.045 63.100 0.122 0.000 0.801 3103 P CB 1.200 32.941 31.700 0.068 0.000 1.006 3104 D N 0.698 121.219 120.400 0.201 0.000 2.172 3104 D HA -0.208 4.432 4.640 0.000 0.000 0.196 3104 D C 1.248 177.699 176.300 0.252 0.000 0.999 3104 D CA 1.794 55.918 54.000 0.207 0.000 0.856 3104 D CB -0.479 40.358 40.800 0.063 0.000 0.934 3104 D HN 0.568 nan 8.370 nan 0.000 0.453 3105 D N 0.307 120.807 120.400 0.166 0.000 2.317 3105 D HA -0.113 4.527 4.640 0.000 0.000 0.211 3105 D C 0.852 177.231 176.300 0.132 0.000 0.966 3105 D CA 0.522 54.599 54.000 0.128 0.000 0.876 3105 D CB -0.687 40.158 40.800 0.075 0.000 0.927 3105 D HN 0.197 nan 8.370 nan 0.000 0.519 3106 E N -0.955 119.321 120.200 0.125 0.000 2.320 3106 E HA 0.176 4.526 4.350 0.000 0.000 0.189 3106 E C -0.721 175.863 176.600 -0.027 0.000 1.100 3106 E CA -0.293 56.134 56.400 0.045 0.000 1.009 3106 E CB -0.073 29.641 29.700 0.024 0.000 1.145 3106 E HN 0.243 nan 8.360 nan 0.000 0.454 3107 F N 0.089 120.095 119.950 0.093 0.000 2.522 3107 F HA 0.434 4.961 4.527 0.000 0.000 0.324 3107 F C 0.188 176.025 175.800 0.063 0.000 1.077 3107 F CA -1.022 57.034 58.000 0.093 0.000 0.944 3107 F CB 1.283 40.307 39.000 0.040 0.000 1.175 3107 F HN -0.176 nan 8.300 nan 0.000 0.468 3108 I N 2.940 123.662 120.570 0.254 0.000 2.342 3108 I HA 0.249 4.419 4.170 0.000 0.000 0.291 3108 I C -0.355 175.847 176.117 0.142 0.000 1.010 3108 I CA -0.388 60.998 61.300 0.144 0.000 1.308 3108 I CB 1.080 39.137 38.000 0.094 0.000 1.400 3108 I HN 0.487 nan 8.210 nan 0.000 0.488 3109 K N 4.769 125.227 120.400 0.096 0.000 2.106 3109 K HA 0.424 4.744 4.320 0.000 0.000 0.246 3109 K C -0.381 176.246 176.600 0.046 0.000 0.987 3109 K CA -0.789 55.537 56.287 0.066 0.000 0.904 3109 K CB 1.023 33.552 32.500 0.049 0.000 1.071 3109 K HN 0.459 nan 8.250 nan 0.000 0.453 3110 N N 1.403 120.122 118.700 0.032 0.000 2.397 3110 N HA 0.235 4.975 4.740 0.000 0.000 0.291 3110 N C -2.482 173.037 175.510 0.015 0.000 1.065 3110 N CA -1.829 51.235 53.050 0.024 0.000 0.884 3110 N CB 1.960 40.461 38.487 0.024 0.000 1.551 3110 N HN 0.137 nan 8.380 nan 0.000 0.487 3111 P HA -0.149 nan 4.420 nan 0.000 0.215 3111 P C 1.303 178.607 177.300 0.006 0.000 1.157 3111 P CA 1.750 64.855 63.100 0.008 0.000 0.874 3111 P CB 0.229 31.934 31.700 0.008 0.000 0.790 3112 S N -1.740 113.964 115.700 0.007 0.000 2.447 3112 S HA -0.024 4.446 4.470 0.000 0.000 0.233 3112 S C 0.865 175.467 174.600 0.003 0.000 1.006 3112 S CA 0.445 58.648 58.200 0.005 0.000 0.957 3112 S CB -1.066 62.138 63.200 0.006 0.000 0.773 3112 S HN -0.100 nan 8.310 nan 0.000 0.507 3113 V N 4.966 124.882 119.914 0.004 0.000 2.370 3113 V HA 0.420 4.541 4.120 0.000 0.000 0.279 3113 V C -2.040 174.050 176.094 -0.007 0.000 1.029 3113 V CA -2.124 60.177 62.300 0.001 0.000 0.870 3113 V CB 1.165 32.992 31.823 0.006 0.000 0.984 3113 V HN 0.295 nan 8.190 nan 0.000 0.451 3114 P HA 0.590 nan 4.420 nan 0.000 0.276 3114 P C 0.163 177.435 177.300 -0.046 0.000 1.244 3114 P CA 0.423 63.508 63.100 -0.025 0.000 0.801 3114 P CB 1.651 33.338 31.700 -0.023 0.000 1.006 3115 G N 1.032 109.795 108.800 -0.062 0.000 2.422 3115 G HA2 0.006 3.966 3.960 0.000 0.000 0.607 3115 G HA3 0.006 3.966 3.960 0.000 0.000 0.607 3115 G C -3.237 171.589 174.900 -0.123 0.000 1.270 3115 G CA -0.870 44.164 45.100 -0.109 0.000 0.992 3115 G HN 0.504 nan 8.290 nan 0.000 0.499 3116 P HA 0.446 nan 4.420 nan 0.000 0.274 3116 P C 0.338 177.479 177.300 -0.265 0.000 1.246 3116 P CA -0.113 62.749 63.100 -0.397 0.000 0.795 3116 P CB 0.306 31.484 31.700 -0.870 0.000 1.006 3117 T N 0.671 115.076 114.554 -0.247 0.000 2.930 3117 T HA 0.349 4.699 4.350 0.000 0.000 0.306 3117 T C 0.790 175.405 174.700 -0.141 0.000 1.045 3117 T CA -0.172 61.837 62.100 -0.152 0.000 1.134 3117 T CB 0.193 68.987 68.868 -0.124 0.000 0.961 3117 T HN 0.554 nan 8.240 nan 0.000 0.545 3121 V N 1.366 121.262 119.914 -0.030 0.000 2.407 3121 V HA -0.116 4.004 4.120 0.000 0.000 0.245 3121 V C 2.081 178.150 176.094 -0.042 0.000 1.041 3121 V CA 1.974 64.253 62.300 -0.035 0.000 1.040 3121 V CB -0.327 31.474 31.823 -0.037 0.000 0.671 3121 V HN 0.161 nan 8.190 nan 0.000 0.455 3122 R N -0.814 119.660 120.500 -0.043 0.000 2.091 3122 R HA -0.228 4.112 4.340 0.000 0.000 0.238 3122 R C 2.425 178.705 176.300 -0.033 0.000 1.136 3122 R CA 1.799 57.874 56.100 -0.041 0.000 0.959 3122 R CB -1.044 29.233 30.300 -0.037 0.000 0.856 3122 R HN 0.556 nan 8.270 nan 0.000 0.437 3123 C N 0.848 120.131 119.300 -0.028 0.000 2.398 3123 C HA -0.136 4.324 4.460 0.000 0.000 0.276 3123 C C 2.557 177.522 174.990 -0.041 0.000 1.222 3123 C CA 0.882 59.884 59.018 -0.027 0.000 1.746 3123 C CB -0.962 26.766 27.740 -0.021 0.000 2.039 3123 C HN 0.465 nan 8.230 nan 0.000 0.470 3124 L N 0.730 121.924 121.223 -0.050 0.000 2.109 3124 L HA 0.231 4.572 4.340 0.000 0.000 0.207 3124 L C 1.325 178.138 176.870 -0.095 0.000 1.086 3124 L CA 1.320 56.116 54.840 -0.073 0.000 0.760 3124 L CB -0.718 41.296 42.059 -0.074 0.000 0.910 3124 L HN 0.333 nan 8.230 nan 0.000 0.437 3128 L N 1.737 122.871 121.223 -0.148 0.000 2.093 3128 L HA -0.006 4.334 4.340 0.000 0.000 0.208 3128 L C 2.756 179.561 176.870 -0.108 0.000 1.085 3128 L CA 1.898 56.620 54.840 -0.196 0.000 0.755 3128 L CB -0.582 41.270 42.059 -0.344 0.000 0.904 3128 L HN 0.503 nan 8.230 nan 0.000 0.435 3129 A N -0.454 122.319 122.820 -0.078 0.000 1.930 3129 A HA -0.165 4.155 4.320 0.000 0.000 0.217 3129 A C 0.862 178.431 177.584 -0.025 0.000 1.175 3129 A CA 0.652 52.665 52.037 -0.041 0.000 0.627 3129 A CB -0.269 18.712 19.000 -0.032 0.000 0.815 3129 A HN 0.543 nan 8.150 nan 0.000 0.443 3130 E N -1.177 119.005 120.200 -0.030 0.000 2.302 3130 E HA -0.132 4.218 4.350 0.000 0.000 0.186 3130 E C -2.438 174.157 176.600 -0.008 0.000 1.444 3130 E CA 0.200 56.590 56.400 -0.017 0.000 0.671 3130 E CB -1.729 27.965 29.700 -0.010 0.000 1.122 3130 E HN 0.472 nan 8.360 nan 0.000 0.366 3131 P HA 0.191 nan 4.420 nan 0.000 0.271 3131 P C 0.212 177.513 177.300 0.001 0.000 1.220 3131 P CA 0.061 63.160 63.100 -0.002 0.000 0.768 3131 P CB 1.117 32.814 31.700 -0.005 0.000 0.848 3132 G N 1.716 110.519 108.800 0.006 0.000 2.481 3132 G HA2 0.245 4.206 3.960 0.000 0.000 0.315 3132 G HA3 0.245 4.206 3.960 0.000 0.000 0.315 3132 G C 0.342 175.247 174.900 0.008 0.000 1.231 3132 G CA -0.693 44.412 45.100 0.007 0.000 0.968 3132 G HN 0.257 nan 8.290 nan 0.000 0.482 3133 K N 0.422 120.826 120.400 0.007 0.000 2.442 3133 K HA -0.037 4.283 4.320 0.000 0.000 0.198 3133 K C 0.743 177.349 176.600 0.010 0.000 1.042 3133 K CA 0.567 56.858 56.287 0.006 0.000 0.958 3133 K CB 0.225 32.727 32.500 0.004 0.000 0.766 3133 K HN 0.351 nan 8.250 nan 0.000 0.474 3134 N N 1.022 119.730 118.700 0.013 0.000 2.203 3134 N HA 0.021 4.761 4.740 0.000 0.000 0.207 3134 N C -0.471 175.054 175.510 0.025 0.000 1.130 3134 N CA 0.177 53.237 53.050 0.017 0.000 0.861 3134 N CB 0.570 39.067 38.487 0.016 0.000 1.005 3134 N HN 0.104 nan 8.380 nan 0.000 0.507 3135 D N 0.694 121.109 120.400 0.025 0.000 2.313 3135 D HA 0.190 4.830 4.640 0.000 0.000 0.247 3135 D C 0.081 176.410 176.300 0.049 0.000 1.094 3135 D CA -0.006 54.014 54.000 0.034 0.000 0.925 3135 D CB 2.387 43.203 40.800 0.028 0.000 1.188 3135 D HN -0.254 nan 8.370 nan 0.000 0.430 3136 V N 1.424 121.379 119.914 0.068 0.000 2.378 3136 V HA 0.610 4.730 4.120 0.000 0.000 0.288 3136 V C 0.152 176.315 176.094 0.115 0.000 1.016 3136 V CA -0.627 61.743 62.300 0.117 0.000 0.840 3136 V CB 1.220 33.132 31.823 0.149 0.000 0.994 3136 V HN 0.670 nan 8.190 nan 0.000 0.431 3137 A N 4.336 127.234 122.820 0.129 0.000 2.354 3137 A HA 0.928 5.248 4.320 0.000 0.000 0.321 3137 A C -0.955 176.730 177.584 0.168 0.000 1.125 3137 A CA -0.733 51.369 52.037 0.107 0.000 0.799 3137 A CB 2.148 21.184 19.000 0.060 0.000 1.293 3137 A HN 0.928 nan 8.150 nan 0.000 0.452 3138 V N 1.073 121.056 119.914 0.115 0.000 2.531 3138 V HA 0.575 4.696 4.120 0.000 0.000 0.301 3138 V C -1.655 174.480 176.094 0.068 0.000 1.034 3138 V CA -0.474 61.901 62.300 0.125 0.000 0.865 3138 V CB 1.804 33.675 31.823 0.079 0.000 0.995 3138 V HN 0.939 nan 8.190 nan 0.000 0.424 3139 D N 5.320 125.760 120.400 0.066 0.000 2.477 3139 D HA 0.332 4.972 4.640 0.000 0.000 0.239 3139 D C -0.357 175.961 176.300 0.030 0.000 1.102 3139 D CA -0.132 53.888 54.000 0.035 0.000 0.901 3139 D CB 1.253 42.069 40.800 0.027 0.000 1.026 3139 D HN 0.376 nan 8.370 nan 0.000 0.515 3140 V N 2.982 122.908 119.914 0.021 0.000 2.446 3140 V HA 0.460 4.580 4.120 0.000 0.000 0.276 3140 V C 1.425 177.523 176.094 0.007 0.000 1.030 3140 V CA 0.336 62.645 62.300 0.015 0.000 1.033 3140 V CB 0.564 32.391 31.823 0.008 0.000 0.993 3140 V HN 0.835 nan 8.190 nan 0.000 0.477 3141 G N 3.580 112.386 108.800 0.010 0.000 2.452 3141 G HA2 -0.224 3.736 3.960 0.000 0.000 0.275 3141 G HA3 -0.224 3.736 3.960 0.000 0.000 0.275 3141 G C 0.691 175.590 174.900 -0.002 0.000 1.131 3141 G CA 0.125 45.226 45.100 0.003 0.000 1.031 3141 G HN 1.443 nan 8.290 nan 0.000 0.511 3142 C N -0.449 118.855 119.300 0.006 0.000 2.419 3142 C HA 0.405 4.865 4.460 0.000 0.000 0.283 3142 C C 2.841 177.825 174.990 -0.010 0.000 1.373 3142 C CA 1.080 60.099 59.018 0.002 0.000 1.781 3142 C CB -1.267 26.483 27.740 0.017 0.000 1.886 3142 C HN 2.549 nan 8.230 nan 0.000 0.520 3143 G N 1.081 109.876 108.800 -0.008 0.000 2.651 3143 G HA2 -0.384 3.576 3.960 0.000 0.000 0.315 3143 G HA3 -0.384 3.576 3.960 0.000 0.000 0.315 3143 G C 0.888 175.782 174.900 -0.010 0.000 1.258 3143 G CA 1.491 46.581 45.100 -0.016 0.000 1.002 3143 G HN 0.606 nan 8.290 nan 0.000 0.551 3144 T N 1.519 116.050 114.554 -0.038 0.000 2.977 3144 T HA 0.273 4.623 4.350 0.000 0.000 0.271 3144 T C 2.210 176.927 174.700 0.028 0.000 1.105 3144 T CA 2.522 64.611 62.100 -0.019 0.000 1.116 3144 T CB -0.541 68.268 68.868 -0.099 0.000 0.878 3144 T HN 2.437 nan 8.240 nan 0.000 0.509 3145 G N -0.041 108.754 108.800 -0.008 0.000 2.179 3145 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 3145 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 3145 G C 1.048 175.984 174.900 0.061 0.000 0.990 3145 G CA 0.180 45.315 45.100 0.058 0.000 0.646 3145 G HN 0.627 nan 8.290 nan 0.000 0.517 3146 G N 0.463 109.172 108.800 -0.151 0.000 2.529 3146 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 3146 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 3146 G C 1.825 176.712 174.900 -0.021 0.000 1.177 3146 G CA 2.458 47.428 45.100 -0.217 0.000 0.773 3146 G HN 1.037 nan 8.290 nan 0.000 0.573 3147 V N 0.794 120.683 119.914 -0.043 0.000 2.358 3147 V HA -0.174 3.946 4.120 0.000 0.000 0.246 3147 V C 3.155 179.256 176.094 0.013 0.000 1.047 3147 V CA 2.340 64.631 62.300 -0.015 0.000 1.035 3147 V CB -1.040 30.769 31.823 -0.024 0.000 0.658 3147 V HN 0.412 nan 8.190 nan 0.000 0.452 3148 T N 0.665 115.231 114.554 0.022 0.000 2.665 3148 T HA -0.188 4.163 4.350 0.000 0.000 0.268 3148 T C 1.952 176.675 174.700 0.038 0.000 1.035 3148 T CA 1.479 63.596 62.100 0.029 0.000 1.151 3148 T CB -0.321 68.567 68.868 0.034 0.000 0.862 3148 T HN 0.134 nan 8.240 nan 0.000 0.438 3149 L N 1.225 122.491 121.223 0.072 0.000 2.013 3149 L HA -0.116 4.224 4.340 0.000 0.000 0.212 3149 L C 2.703 179.591 176.870 0.031 0.000 1.073 3149 L CA 1.885 56.763 54.840 0.063 0.000 0.753 3149 L CB -1.119 41.003 42.059 0.105 0.000 0.890 3149 L HN 0.331 nan 8.230 nan 0.000 0.432 3150 E N -0.248 119.974 120.200 0.037 0.000 2.072 3150 E HA -0.169 4.181 4.350 0.000 0.000 0.191 3150 E C 2.393 178.996 176.600 0.006 0.000 0.985 3150 E CA 0.792 57.201 56.400 0.016 0.000 0.801 3150 E CB -0.280 29.429 29.700 0.015 0.000 0.750 3150 E HN 0.464 nan 8.360 nan 0.000 0.452 3151 L N 0.538 121.766 121.223 0.008 0.000 2.109 3151 L HA -0.084 4.256 4.340 0.000 0.000 0.207 3151 L C 2.523 179.393 176.870 0.000 0.000 1.086 3151 L CA 0.836 55.678 54.840 0.004 0.000 0.760 3151 L CB -0.496 41.567 42.059 0.007 0.000 0.910 3151 L HN 0.058 nan 8.230 nan 0.000 0.437 3152 A N 0.380 123.200 122.820 0.001 0.000 1.892 3152 A HA -0.220 4.100 4.320 0.000 0.000 0.218 3152 A C 2.210 179.789 177.584 -0.007 0.000 1.188 3152 A CA 2.027 54.060 52.037 -0.007 0.000 0.631 3152 A CB -1.276 17.723 19.000 -0.001 0.000 0.822 3152 A HN 0.461 nan 8.150 nan 0.000 0.447 3153 G N -1.900 106.898 108.800 -0.003 0.000 2.848 3153 G HA2 0.113 4.073 3.960 0.000 0.000 0.208 3153 G HA3 0.113 4.073 3.960 0.000 0.000 0.208 3153 G C 1.391 176.289 174.900 -0.004 0.000 1.152 3153 G CA 0.506 45.604 45.100 -0.005 0.000 0.789 3153 G HN 0.583 nan 8.290 nan 0.000 0.531 3154 R N -0.961 119.537 120.500 -0.004 0.000 2.513 3154 R HA 0.235 4.575 4.340 0.000 0.000 0.245 3154 R C 0.283 176.583 176.300 -0.000 0.000 0.908 3154 R CA 0.138 56.236 56.100 -0.003 0.000 1.023 3154 R CB 1.005 31.303 30.300 -0.003 0.000 1.338 3154 R HN 0.303 nan 8.270 nan 0.000 0.575 3155 V N -1.780 118.134 119.914 -0.000 0.000 3.103 3155 V HA 0.432 4.553 4.120 0.000 0.000 0.318 3155 V C 1.024 177.118 176.094 -0.001 0.000 1.114 3155 V CA -1.022 61.280 62.300 0.004 0.000 1.020 3155 V CB 2.271 34.101 31.823 0.012 0.000 1.085 3155 V HN -0.038 nan 8.190 nan 0.000 0.446 3156 R N 0.529 121.033 120.500 0.006 0.000 2.064 3156 R HA 0.106 4.447 4.340 0.000 0.000 0.228 3156 R C 0.954 177.246 176.300 -0.014 0.000 1.144 3156 R CA 1.300 57.402 56.100 0.003 0.000 0.932 3156 R CB 0.042 30.352 30.300 0.017 0.000 0.833 3156 R HN 0.782 nan 8.270 nan 0.000 0.429 3157 R N -0.430 120.067 120.500 -0.005 0.000 2.621 3157 R HA 0.425 4.765 4.340 0.000 0.000 0.292 3157 R C -1.861 174.393 176.300 -0.077 0.000 0.969 3157 R CA -0.643 55.416 56.100 -0.069 0.000 0.887 3157 R CB 2.304 32.581 30.300 -0.040 0.000 1.180 3157 R HN 0.057 nan 8.270 nan 0.000 0.450 3158 V N 4.764 124.557 119.914 -0.201 0.000 2.540 3158 V HA 0.457 4.577 4.120 0.000 0.000 0.302 3158 V C -1.223 174.680 176.094 -0.317 0.000 1.035 3158 V CA -0.746 61.475 62.300 -0.132 0.000 0.873 3158 V CB 1.671 33.455 31.823 -0.064 0.000 0.992 3158 V HN 0.659 nan 8.190 nan 0.000 0.428 3159 Y N 2.827 123.131 120.300 0.008 0.000 2.388 3159 Y HA 0.706 5.256 4.550 0.000 0.000 0.328 3159 Y C 0.517 176.422 175.900 0.007 0.000 0.963 3159 Y CA -0.468 57.637 58.100 0.008 0.000 1.240 3159 Y CB 1.680 40.144 38.460 0.007 0.000 1.118 3159 Y HN 0.728 nan 8.280 nan 0.000 0.484 3160 A N 5.254 128.125 122.820 0.084 0.000 2.290 3160 A HA 0.826 5.146 4.320 0.000 0.000 0.310 3160 A C -0.541 177.082 177.584 0.064 0.000 1.202 3160 A CA -0.441 51.632 52.037 0.061 0.000 0.837 3160 A CB 0.273 19.291 19.000 0.031 0.000 1.139 3160 A HN 0.770 nan 8.150 nan 0.000 0.509 3161 I N 1.406 122.007 120.570 0.052 0.000 2.785 3161 I HA 0.539 4.709 4.170 0.000 0.000 0.302 3161 I C -1.037 175.097 176.117 0.027 0.000 1.069 3161 I CA -0.604 60.721 61.300 0.043 0.000 1.045 3161 I CB 2.519 40.544 38.000 0.041 0.000 1.236 3161 I HN 0.597 nan 8.210 nan 0.000 0.429 3162 D N 2.934 123.348 120.400 0.023 0.000 2.746 3162 D HA 0.193 4.833 4.640 0.000 0.000 0.211 3162 D C 0.216 176.525 176.300 0.015 0.000 1.242 3162 D CA -0.511 53.499 54.000 0.016 0.000 0.790 3162 D CB 1.989 42.798 40.800 0.015 0.000 1.744 3162 D HN 0.475 nan 8.370 nan 0.000 0.520 3163 R N 1.030 121.537 120.500 0.012 0.000 2.081 3163 R HA -0.093 4.247 4.340 0.000 0.000 0.235 3163 R C 0.928 177.235 176.300 0.011 0.000 1.131 3163 R CA 0.595 56.701 56.100 0.011 0.000 0.960 3163 R CB -0.147 30.158 30.300 0.009 0.000 0.856 3163 R HN 0.239 nan 8.270 nan 0.000 0.436 3164 N N 1.876 120.582 118.700 0.010 0.000 2.416 3164 N HA -0.009 4.731 4.740 0.000 0.000 0.265 3164 N C -1.695 173.822 175.510 0.012 0.000 1.195 3164 N CA -1.572 51.484 53.050 0.010 0.000 0.943 3164 N CB 1.176 39.668 38.487 0.008 0.000 1.115 3164 N HN -0.023 nan 8.380 nan 0.000 0.481 3165 P HA -0.127 nan 4.420 nan 0.000 0.218 3165 P C 0.533 177.842 177.300 0.015 0.000 1.149 3165 P CA 1.077 64.186 63.100 0.014 0.000 0.817 3165 P CB 0.518 32.225 31.700 0.012 0.000 0.785 3166 E N 0.364 120.572 120.200 0.014 0.000 2.110 3166 E HA -0.136 4.214 4.350 0.000 0.000 0.193 3166 E C 2.171 178.782 176.600 0.019 0.000 0.988 3166 E CA 1.350 57.760 56.400 0.015 0.000 0.804 3166 E CB -0.667 29.041 29.700 0.013 0.000 0.745 3166 E HN 0.245 nan 8.360 nan 0.000 0.458 3167 A N 1.990 124.820 122.820 0.016 0.000 1.841 3167 A HA -0.151 4.169 4.320 0.000 0.000 0.214 3167 A C 2.243 179.841 177.584 0.024 0.000 1.195 3167 A CA 0.985 53.033 52.037 0.018 0.000 0.611 3167 A CB -0.517 18.490 19.000 0.012 0.000 0.835 3167 A HN 0.100 nan 8.150 nan 0.000 0.443 3168 I N 0.305 120.888 120.570 0.022 0.000 2.185 3168 I HA -0.240 3.930 4.170 0.000 0.000 0.246 3168 I C 2.787 178.920 176.117 0.027 0.000 1.088 3168 I CA 2.086 63.400 61.300 0.024 0.000 1.347 3168 I CB -1.331 36.682 38.000 0.021 0.000 1.041 3168 I HN 0.458 nan 8.210 nan 0.000 0.415 3169 S N 0.287 116.002 115.700 0.025 0.000 2.348 3169 S HA -0.166 4.304 4.470 0.000 0.000 0.221 3169 S C 2.062 176.683 174.600 0.034 0.000 1.033 3169 S CA 2.277 60.492 58.200 0.025 0.000 1.010 3169 S CB -0.281 62.931 63.200 0.021 0.000 0.891 3169 S HN 0.512 nan 8.310 nan 0.000 0.442 3170 T N 1.127 115.705 114.554 0.040 0.000 2.833 3170 T HA -0.066 4.284 4.350 0.000 0.000 0.269 3170 T C 1.893 176.642 174.700 0.080 0.000 1.054 3170 T CA 1.794 63.929 62.100 0.058 0.000 1.135 3170 T CB -0.882 68.020 68.868 0.057 0.000 0.869 3170 T HN 0.476 nan 8.240 nan 0.000 0.466 3171 T N 1.211 115.806 114.554 0.068 0.000 2.777 3171 T HA -0.014 4.336 4.350 0.000 0.000 0.266 3171 T C 1.112 175.856 174.700 0.073 0.000 1.040 3171 T CA 0.841 62.990 62.100 0.081 0.000 1.141 3171 T CB -0.165 68.737 68.868 0.057 0.000 0.868 3171 T HN 0.425 nan 8.240 nan 0.000 0.444 3175 L N 2.160 123.448 121.223 0.108 0.000 2.042 3175 L HA -0.133 4.207 4.340 0.000 0.000 0.210 3175 L C 2.321 179.219 176.870 0.048 0.000 1.076 3175 L CA 1.683 56.570 54.840 0.079 0.000 0.749 3175 L CB -0.215 41.873 42.059 0.048 0.000 0.893 3175 L HN 0.213 nan 8.230 nan 0.000 0.432 3176 Q N -0.591 119.217 119.800 0.014 0.000 1.990 3176 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 3176 Q C 2.192 178.142 176.000 -0.084 0.000 0.980 3176 Q CA 1.052 56.839 55.803 -0.025 0.000 0.832 3176 Q CB -0.141 28.581 28.738 -0.028 0.000 0.897 3176 Q HN 0.335 nan 8.270 nan 0.000 0.427 3177 R N 0.445 120.850 120.500 -0.157 0.000 2.261 3177 R HA -0.129 4.211 4.340 0.000 0.000 0.236 3177 R C 1.253 177.228 176.300 -0.543 0.000 1.141 3177 R CA 1.258 57.147 56.100 -0.351 0.000 1.001 3177 R CB -0.619 29.397 30.300 -0.474 0.000 0.866 3177 R HN 0.523 nan 8.270 nan 0.000 0.468 3178 H N -1.397 117.620 119.070 -0.088 0.000 2.755 3178 H HA 0.225 4.781 4.556 0.000 0.000 0.273 3178 H C 0.767 176.059 175.328 -0.060 0.000 1.055 3178 H CA 0.510 56.503 56.048 -0.092 0.000 1.191 3178 H CB 0.818 30.500 29.762 -0.133 0.000 1.536 3178 H HN 0.344 nan 8.280 nan 0.000 0.529 3179 G N 1.547 110.352 108.800 0.008 0.000 2.212 3179 G HA2 -0.237 3.723 3.960 0.000 0.000 0.255 3179 G HA3 -0.237 3.723 3.960 0.000 0.000 0.255 3179 G C -0.217 174.691 174.900 0.013 0.000 1.062 3179 G CA 0.350 45.451 45.100 0.001 0.000 0.815 3179 G HN 0.242 nan 8.290 nan 0.000 0.497 3180 L N -2.106 119.131 121.223 0.022 0.000 2.277 3180 L HA 0.897 5.237 4.340 0.000 0.000 0.254 3180 L C 1.341 178.215 176.870 0.008 0.000 1.044 3180 L CA -0.390 54.459 54.840 0.014 0.000 0.842 3180 L CB 2.004 44.077 42.059 0.022 0.000 1.422 3180 L HN 0.969 nan 8.230 nan 0.000 0.422 3181 G N -0.969 107.828 108.800 -0.004 0.000 2.227 3181 G HA2 -0.181 3.779 3.960 0.000 0.000 0.168 3181 G HA3 -0.181 3.779 3.960 0.000 0.000 0.168 3181 G C 0.336 175.220 174.900 -0.026 0.000 1.006 3181 G CA 0.126 45.219 45.100 -0.012 0.000 0.684 3181 G HN 0.645 nan 8.290 nan 0.000 0.489 3182 D N 1.426 121.810 120.400 -0.026 0.000 2.103 3182 D HA -0.087 4.553 4.640 0.000 0.000 0.199 3182 D C 1.941 178.211 176.300 -0.050 0.000 0.978 3182 D CA 1.377 55.358 54.000 -0.031 0.000 0.829 3182 D CB -0.179 40.608 40.800 -0.023 0.000 0.981 3182 D HN 0.578 nan 8.370 nan 0.000 0.464 3183 N N 1.061 119.727 118.700 -0.057 0.000 2.434 3183 N HA -0.023 4.717 4.740 0.000 0.000 0.196 3183 N C -0.177 175.250 175.510 -0.139 0.000 1.183 3183 N CA 0.057 53.055 53.050 -0.086 0.000 0.849 3183 N CB 0.274 38.723 38.487 -0.064 0.000 0.992 3183 N HN -0.028 nan 8.380 nan 0.000 0.460 3184 V N 0.962 120.804 119.914 -0.119 0.000 2.370 3184 V HA 0.251 4.371 4.120 0.000 0.000 0.283 3184 V C -0.006 175.999 176.094 -0.149 0.000 1.023 3184 V CA -0.613 61.604 62.300 -0.140 0.000 0.857 3184 V CB 1.396 33.178 31.823 -0.069 0.000 0.985 3184 V HN 0.063 nan 8.190 nan 0.000 0.443 3185 T N 7.206 121.619 114.554 -0.236 0.000 2.762 3185 T HA 0.513 4.864 4.350 0.000 0.000 0.303 3185 T C 0.188 174.865 174.700 -0.038 0.000 0.977 3185 T CA -0.115 61.897 62.100 -0.148 0.000 0.961 3185 T CB 0.111 68.855 68.868 -0.206 0.000 0.944 3185 T HN 0.324 nan 8.240 nan 0.000 0.481 3189 G N 2.884 111.695 108.800 0.018 0.000 2.293 3189 G HA2 -0.018 3.942 3.960 0.000 0.000 0.282 3189 G HA3 -0.018 3.942 3.960 0.000 0.000 0.282 3189 G C -1.554 173.355 174.900 0.014 0.000 1.299 3189 G CA -0.431 44.678 45.100 0.016 0.000 1.018 3189 G HN 0.544 nan 8.290 nan 0.000 0.478 3190 D N 0.694 121.102 120.400 0.012 0.000 2.317 3190 D HA 0.621 5.261 4.640 0.000 0.000 0.252 3190 D C 1.464 177.770 176.300 0.010 0.000 1.174 3190 D CA 1.081 55.087 54.000 0.010 0.000 0.866 3190 D CB 1.317 42.121 40.800 0.008 0.000 1.127 3190 D HN 0.891 nan 8.370 nan 0.000 0.467 3191 A N 5.760 128.586 122.820 0.009 0.000 1.896 3191 A HA -0.169 4.151 4.320 0.000 0.000 0.220 3191 A C -0.458 177.128 177.584 0.004 0.000 1.206 3191 A CA 1.450 53.491 52.037 0.008 0.000 0.647 3191 A CB -1.563 17.442 19.000 0.007 0.000 0.828 3191 A HN 0.603 nan 8.150 nan 0.000 0.455 3192 P HA -0.169 nan 4.420 nan 0.000 0.216 3192 P C 1.181 178.480 177.300 -0.003 0.000 1.153 3192 P CA 1.709 64.809 63.100 -0.001 0.000 0.858 3192 P CB -0.108 31.593 31.700 0.001 0.000 0.789 3193 E N -0.557 119.643 120.200 -0.000 0.000 2.072 3193 E HA -0.089 4.261 4.350 0.000 0.000 0.190 3193 E C 2.121 178.720 176.600 -0.003 0.000 0.982 3193 E CA 1.124 57.523 56.400 -0.001 0.000 0.803 3193 E CB -0.622 29.079 29.700 0.003 0.000 0.755 3193 E HN 0.145 nan 8.360 nan 0.000 0.453 3194 A N 1.385 124.206 122.820 0.002 0.000 1.969 3194 A HA -0.109 4.211 4.320 0.000 0.000 0.218 3194 A C 2.198 179.773 177.584 -0.015 0.000 1.169 3194 A CA 0.821 52.860 52.037 0.005 0.000 0.635 3194 A CB -0.549 18.463 19.000 0.020 0.000 0.810 3194 A HN 0.116 nan 8.150 nan 0.000 0.445 3195 L N -0.755 120.457 121.223 -0.018 0.000 2.083 3195 L HA -0.249 4.092 4.340 0.000 0.000 0.209 3195 L C 2.487 179.325 176.870 -0.055 0.000 1.083 3195 L CA 1.199 56.016 54.840 -0.039 0.000 0.752 3195 L CB -0.593 41.451 42.059 -0.024 0.000 0.899 3195 L HN 0.475 nan 8.230 nan 0.000 0.433 3196 C N -0.134 119.145 119.300 -0.036 0.000 2.422 3196 C HA -0.128 4.332 4.460 0.000 0.000 0.286 3196 C C 2.257 177.219 174.990 -0.046 0.000 1.412 3196 C CA 0.661 59.658 59.018 -0.036 0.000 1.786 3196 C CB -1.066 26.661 27.740 -0.020 0.000 1.835 3196 C HN 0.412 nan 8.230 nan 0.000 0.533 3197 K N -0.043 120.326 120.400 -0.052 0.000 2.387 3197 K HA 0.308 4.628 4.320 0.000 0.000 0.198 3197 K C 0.176 176.712 176.600 -0.105 0.000 1.022 3197 K CA 0.243 56.499 56.287 -0.052 0.000 1.128 3197 K CB 0.285 32.772 32.500 -0.022 0.000 0.853 3197 K HN 0.477 nan 8.250 nan 0.000 0.523 3198 I N 1.581 122.044 120.570 -0.178 0.000 2.577 3198 I HA 0.226 4.396 4.170 0.000 0.000 0.305 3198 I C -2.047 173.897 176.117 -0.288 0.000 0.986 3198 I CA -2.674 58.402 61.300 -0.373 0.000 1.189 3198 I CB 1.267 38.966 38.000 -0.502 0.000 1.355 3198 I HN -0.175 nan 8.210 nan 0.000 0.476 3199 P HA 0.093 nan 4.420 nan 0.000 0.296 3199 P C -1.144 176.074 177.300 -0.137 0.000 1.295 3199 P CA -0.321 62.682 63.100 -0.161 0.000 0.754 3199 P CB 0.372 32.015 31.700 -0.094 0.000 1.311 3200 D N -0.765 119.597 120.400 -0.064 0.000 2.354 3200 D HA 0.347 4.987 4.640 0.000 0.000 0.247 3200 D C 0.041 176.327 176.300 -0.022 0.000 1.138 3200 D CA 0.088 54.066 54.000 -0.038 0.000 0.958 3200 D CB 0.176 40.969 40.800 -0.011 0.000 1.144 3200 D HN 0.211 nan 8.370 nan 0.000 0.458 3201 I N -2.477 118.090 120.570 -0.005 0.000 2.689 3201 I HA 0.420 4.590 4.170 0.000 0.000 0.299 3201 I C -0.179 175.957 176.117 0.031 0.000 1.059 3201 I CA -0.760 60.552 61.300 0.019 0.000 1.055 3201 I CB 2.473 40.483 38.000 0.015 0.000 1.243 3201 I HN 0.061 nan 8.210 nan 0.000 0.425 3202 D N 3.665 124.089 120.400 0.039 0.000 2.338 3202 D HA 0.333 4.973 4.640 0.000 0.000 0.208 3202 D C 0.357 176.676 176.300 0.032 0.000 0.997 3202 D CA 1.248 55.270 54.000 0.036 0.000 0.880 3202 D CB 1.270 42.092 40.800 0.036 0.000 0.980 3202 D HN 0.430 nan 8.370 nan 0.000 0.509 3203 I N 0.614 121.202 120.570 0.031 0.000 2.569 3203 I HA 0.421 4.591 4.170 0.000 0.000 0.290 3203 I C -1.057 175.070 176.117 0.018 0.000 1.088 3203 I CA -0.849 60.463 61.300 0.020 0.000 1.047 3203 I CB 2.483 40.494 38.000 0.019 0.000 1.237 3203 I HN -0.241 nan 8.210 nan 0.000 0.421 3204 A N 6.255 129.075 122.820 -0.000 0.000 2.332 3204 A HA 0.789 5.109 4.320 0.000 0.000 0.300 3204 A C -1.068 176.507 177.584 -0.016 0.000 1.153 3204 A CA -0.494 51.539 52.037 -0.005 0.000 0.764 3204 A CB 1.273 20.262 19.000 -0.018 0.000 1.174 3204 A HN 0.401 nan 8.150 nan 0.000 0.467 3205 V N 2.966 122.877 119.914 -0.006 0.000 2.459 3205 V HA 0.503 4.624 4.120 0.000 0.000 0.295 3205 V C -0.393 175.695 176.094 -0.010 0.000 1.029 3205 V CA -0.499 61.794 62.300 -0.012 0.000 0.874 3205 V CB 1.704 33.521 31.823 -0.010 0.000 0.985 3205 V HN 0.625 nan 8.190 nan 0.000 0.438 3206 V N 4.507 124.411 119.914 -0.017 0.000 2.376 3206 V HA 0.629 4.749 4.120 0.000 0.000 0.287 3206 V C 0.743 176.829 176.094 -0.013 0.000 1.015 3206 V CA 0.277 62.569 62.300 -0.014 0.000 0.834 3206 V CB 0.957 32.767 31.823 -0.021 0.000 1.001 3206 V HN 0.947 nan 8.190 nan 0.000 0.428 3207 G N 3.539 112.333 108.800 -0.012 0.000 2.756 3207 G HA2 0.310 4.270 3.960 0.000 0.000 0.203 3207 G HA3 0.310 4.270 3.960 0.000 0.000 0.203 3207 G C 0.929 175.822 174.900 -0.010 0.000 2.015 3207 G CA 0.256 45.348 45.100 -0.014 0.000 0.835 3207 G HN 0.927 nan 8.290 nan 0.000 0.648 3208 G N 0.945 109.739 108.800 -0.010 0.000 2.687 3208 G HA2 0.306 4.266 3.960 0.000 0.000 0.288 3208 G HA3 0.306 4.266 3.960 0.000 0.000 0.288 3208 G C 1.281 176.179 174.900 -0.002 0.000 0.713 3208 G CA 0.746 45.842 45.100 -0.006 0.000 2.023 3208 G HN 0.707 nan 8.290 nan 0.000 0.529 3209 S N 1.607 117.306 115.700 -0.002 0.000 2.488 3209 S HA -0.022 4.448 4.470 0.000 0.000 0.246 3209 S C 2.096 176.697 174.600 0.003 0.000 0.992 3209 S CA 0.551 58.751 58.200 -0.000 0.000 0.963 3209 S CB -0.323 62.877 63.200 -0.000 0.000 0.754 3209 S HN 1.802 nan 8.310 nan 0.000 0.519 3210 G N 1.391 110.193 108.800 0.003 0.000 2.416 3210 G HA2 -0.003 3.957 3.960 0.000 0.000 0.301 3210 G HA3 -0.003 3.957 3.960 0.000 0.000 0.301 3210 G C 1.113 176.017 174.900 0.006 0.000 0.985 3210 G CA 0.519 45.621 45.100 0.005 0.000 0.934 3210 G HN 1.774 nan 8.290 nan 0.000 0.513 3211 G N -1.009 107.796 108.800 0.008 0.000 2.205 3211 G HA2 -0.354 3.606 3.960 0.000 0.000 0.269 3211 G HA3 -0.354 3.606 3.960 0.000 0.000 0.269 3211 G C 0.615 175.521 174.900 0.010 0.000 0.977 3211 G CA 1.190 46.297 45.100 0.011 0.000 0.652 3211 G HN 0.892 nan 8.290 nan 0.000 0.539 3212 E N -0.522 119.683 120.200 0.008 0.000 2.437 3212 E HA 0.362 4.712 4.350 0.000 0.000 0.195 3212 E C 2.018 178.620 176.600 0.005 0.000 1.029 3212 E CA -0.375 56.029 56.400 0.007 0.000 0.948 3212 E CB 0.243 29.946 29.700 0.006 0.000 1.082 3212 E HN 0.351 nan 8.360 nan 0.000 0.456 3213 L N 1.476 122.702 121.223 0.004 0.000 1.997 3213 L HA -0.323 4.018 4.340 0.000 0.000 0.216 3213 L C 2.420 179.288 176.870 -0.003 0.000 1.074 3213 L CA 2.104 56.943 54.840 -0.001 0.000 0.763 3213 L CB -0.401 41.657 42.059 -0.001 0.000 0.890 3213 L HN 0.226 nan 8.230 nan 0.000 0.434 3214 Q N -0.693 119.107 119.800 0.000 0.000 2.112 3214 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 3214 Q C 2.224 178.227 176.000 0.005 0.000 0.987 3214 Q CA 2.343 58.146 55.803 0.000 0.000 0.858 3214 Q CB -0.231 28.509 28.738 0.003 0.000 0.905 3214 Q HN 0.773 nan 8.270 nan 0.000 0.420 3215 E N 0.039 120.242 120.200 0.005 0.000 2.047 3215 E HA -0.171 4.179 4.350 0.000 0.000 0.191 3215 E C 2.115 178.719 176.600 0.006 0.000 0.987 3215 E CA 1.029 57.432 56.400 0.006 0.000 0.799 3215 E CB -0.166 29.538 29.700 0.005 0.000 0.752 3215 E HN 0.468 nan 8.360 nan 0.000 0.449 3216 I N 1.068 121.640 120.570 0.002 0.000 2.163 3216 I HA -0.327 3.843 4.170 0.000 0.000 0.243 3216 I C 2.471 178.588 176.117 0.000 0.000 1.085 3216 I CA 1.053 62.353 61.300 -0.000 0.000 1.347 3216 I CB -0.259 37.739 38.000 -0.003 0.000 1.044 3216 I HN 0.247 nan 8.210 nan 0.000 0.408 3217 L N -0.033 121.189 121.223 -0.001 0.000 2.017 3217 L HA -0.203 4.137 4.340 0.000 0.000 0.208 3217 L C 2.839 179.730 176.870 0.035 0.000 1.073 3217 L CA 1.339 56.180 54.840 0.002 0.000 0.745 3217 L CB -0.645 41.408 42.059 -0.010 0.000 0.894 3217 L HN 0.194 nan 8.230 nan 0.000 0.432 3218 R N 0.247 120.767 120.500 0.035 0.000 2.080 3218 R HA -0.175 4.165 4.340 0.000 0.000 0.236 3218 R C 2.278 178.601 176.300 0.038 0.000 1.137 3218 R CA 1.682 57.809 56.100 0.044 0.000 0.943 3218 R CB -0.635 29.680 30.300 0.026 0.000 0.846 3218 R HN 0.329 nan 8.270 nan 0.000 0.431 3219 I N 0.927 121.510 120.570 0.021 0.000 2.118 3219 I HA -0.338 3.832 4.170 0.000 0.000 0.241 3219 I C 2.449 178.577 176.117 0.018 0.000 1.070 3219 I CA 1.594 62.902 61.300 0.012 0.000 1.327 3219 I CB -0.406 37.595 38.000 0.001 0.000 1.034 3219 I HN 0.167 nan 8.210 nan 0.000 0.405 3220 I N 0.531 121.113 120.570 0.019 0.000 2.335 3220 I HA -0.323 3.847 4.170 0.000 0.000 0.251 3220 I C 2.652 178.808 176.117 0.065 0.000 1.129 3220 I CA 1.311 62.624 61.300 0.022 0.000 1.402 3220 I CB -0.432 37.569 38.000 0.001 0.000 1.069 3220 I HN 0.274 nan 8.210 nan 0.000 0.424 3221 K N 1.048 121.513 120.400 0.108 0.000 2.026 3221 K HA -0.219 4.101 4.320 0.000 0.000 0.208 3221 K C 1.469 178.131 176.600 0.103 0.000 1.048 3221 K CA 1.835 58.237 56.287 0.192 0.000 0.929 3221 K CB -0.068 32.562 32.500 0.217 0.000 0.713 3221 K HN 0.227 nan 8.250 nan 0.000 0.439 3222 D N 0.764 121.197 120.400 0.055 0.000 2.311 3222 D HA -0.119 4.522 4.640 0.000 0.000 0.212 3222 D C 0.876 177.187 176.300 0.017 0.000 0.972 3222 D CA 1.125 55.141 54.000 0.025 0.000 0.887 3222 D CB 0.161 40.968 40.800 0.012 0.000 0.915 3222 D HN 0.337 nan 8.370 nan 0.000 0.497 3223 K N -0.287 120.125 120.400 0.020 0.000 2.413 3223 K HA 0.137 4.457 4.320 0.000 0.000 0.204 3223 K C 0.123 176.733 176.600 0.018 0.000 1.041 3223 K CA -0.488 55.802 56.287 0.004 0.000 1.082 3223 K CB 1.108 33.596 32.500 -0.019 0.000 0.871 3223 K HN -0.031 nan 8.250 nan 0.000 0.535 3224 L N 2.833 124.084 121.223 0.047 0.000 2.315 3224 L HA 0.109 4.449 4.340 0.000 0.000 0.283 3224 L C -0.204 176.698 176.870 0.055 0.000 1.089 3224 L CA 0.169 55.048 54.840 0.065 0.000 0.833 3224 L CB 0.215 42.349 42.059 0.125 0.000 1.170 3224 L HN -0.083 nan 8.230 nan 0.000 0.442 3225 K N 5.881 126.306 120.400 0.042 0.000 2.355 3225 K HA 0.177 4.497 4.320 0.000 0.000 0.270 3225 K C -2.198 174.428 176.600 0.043 0.000 1.003 3225 K CA -1.397 54.910 56.287 0.034 0.000 0.957 3225 K CB 0.058 32.576 32.500 0.029 0.000 0.939 3225 K HN 0.438 nan 8.250 nan 0.000 0.482 3226 P HA -0.072 nan 4.420 nan 0.000 0.262 3226 P C 0.330 177.655 177.300 0.041 0.000 1.182 3226 P CA 0.983 64.104 63.100 0.035 0.000 0.761 3226 P CB 0.503 32.215 31.700 0.021 0.000 0.795 3227 G N 2.046 110.877 108.800 0.053 0.000 2.157 3227 G HA2 -0.154 3.806 3.960 0.000 0.000 0.248 3227 G HA3 -0.154 3.806 3.960 0.000 0.000 0.248 3227 G C 0.613 175.549 174.900 0.059 0.000 0.979 3227 G CA -0.288 44.844 45.100 0.053 0.000 0.650 3227 G HN 0.876 nan 8.290 nan 0.000 0.529 3228 G N -0.618 108.225 108.800 0.071 0.000 2.606 3228 G HA2 0.609 4.569 3.960 0.000 0.000 0.252 3228 G HA3 0.609 4.569 3.960 0.000 0.000 0.252 3228 G C -0.019 174.922 174.900 0.068 0.000 1.206 3228 G CA -0.420 44.718 45.100 0.064 0.000 0.861 3228 G HN 0.540 nan 8.290 nan 0.000 0.561 3229 R N -0.653 119.868 120.500 0.034 0.000 2.686 3229 R HA 0.573 4.913 4.340 0.000 0.000 0.286 3229 R C -0.591 175.687 176.300 -0.037 0.000 0.969 3229 R CA -0.553 55.553 56.100 0.009 0.000 0.898 3229 R CB 2.309 32.617 30.300 0.014 0.000 1.183 3229 R HN 0.405 nan 8.270 nan 0.000 0.456 3230 I N 3.415 123.926 120.570 -0.099 0.000 2.474 3230 I HA 0.495 4.665 4.170 0.000 0.000 0.294 3230 I C -0.629 175.448 176.117 -0.066 0.000 1.005 3230 I CA -0.767 60.455 61.300 -0.130 0.000 1.113 3230 I CB 1.817 39.647 38.000 -0.283 0.000 1.289 3230 I HN 0.419 nan 8.210 nan 0.000 0.436 3231 I N 6.182 126.729 120.570 -0.038 0.000 2.500 3231 I HA 0.328 4.498 4.170 0.000 0.000 0.286 3231 I C -0.799 175.311 176.117 -0.011 0.000 1.063 3231 I CA -0.648 60.655 61.300 0.005 0.000 1.062 3231 I CB 2.082 40.079 38.000 -0.005 0.000 1.223 3231 I HN 0.141 nan 8.210 nan 0.000 0.435 3232 V N 4.378 124.290 119.914 -0.003 0.000 2.427 3232 V HA 0.414 4.534 4.120 0.000 0.000 0.286 3232 V C 0.292 176.388 176.094 0.003 0.000 1.034 3232 V CA -0.433 61.860 62.300 -0.012 0.000 0.893 3232 V CB 1.778 33.586 31.823 -0.026 0.000 0.982 3232 V HN 0.660 nan 8.190 nan 0.000 0.452 3233 T N 4.536 119.088 114.554 -0.004 0.000 2.744 3233 T HA 0.659 5.009 4.350 0.000 0.000 0.291 3233 T C 0.005 174.704 174.700 -0.001 0.000 0.957 3233 T CA -0.113 61.985 62.100 -0.003 0.000 1.002 3233 T CB 1.047 69.907 68.868 -0.014 0.000 0.919 3233 T HN 0.946 nan 8.240 nan 0.000 0.468 3234 A N 3.702 126.526 122.820 0.006 0.000 2.355 3234 A HA 0.729 5.049 4.320 0.000 0.000 0.317 3234 A C 0.228 177.816 177.584 0.008 0.000 1.094 3234 A CA -0.573 51.469 52.037 0.009 0.000 0.764 3234 A CB 0.662 19.672 19.000 0.017 0.000 1.230 3234 A HN 0.690 nan 8.150 nan 0.000 0.448 3235 I N 1.204 121.778 120.570 0.006 0.000 3.971 3235 I HA 0.187 4.357 4.170 0.000 0.000 0.303 3235 I C 0.487 176.609 176.117 0.009 0.000 1.233 3235 I CA 0.740 62.042 61.300 0.004 0.000 1.346 3235 I CB -0.698 37.300 38.000 -0.002 0.000 1.273 3235 I HN 0.515 nan 8.210 nan 0.000 0.448 3236 L N 1.026 122.257 121.223 0.013 0.000 2.375 3236 L HA 0.178 4.519 4.340 0.000 0.000 0.271 3236 L C 1.459 178.345 176.870 0.027 0.000 1.107 3236 L CA -0.372 54.478 54.840 0.017 0.000 0.806 3236 L CB 1.494 43.564 42.059 0.018 0.000 1.146 3236 L HN 0.044 nan 8.230 nan 0.000 0.447 3237 L N 2.102 123.339 121.223 0.024 0.000 2.042 3237 L HA -0.189 4.151 4.340 0.000 0.000 0.210 3237 L C 2.107 179.014 176.870 0.061 0.000 1.076 3237 L CA 1.947 56.806 54.840 0.032 0.000 0.749 3237 L CB -0.350 41.716 42.059 0.012 0.000 0.893 3237 L HN 0.643 nan 8.230 nan 0.000 0.432 3238 E N -0.802 119.432 120.200 0.056 0.000 2.110 3238 E HA -0.149 4.201 4.350 0.000 0.000 0.193 3238 E C 2.039 178.715 176.600 0.126 0.000 0.988 3238 E CA 1.721 58.178 56.400 0.094 0.000 0.804 3238 E CB -0.536 29.201 29.700 0.061 0.000 0.745 3238 E HN 0.512 nan 8.360 nan 0.000 0.458 3239 T N 0.865 115.464 114.554 0.076 0.000 2.777 3239 T HA -0.117 4.233 4.350 0.000 0.000 0.266 3239 T C 1.563 176.296 174.700 0.055 0.000 1.040 3239 T CA 1.221 63.353 62.100 0.054 0.000 1.141 3239 T CB -0.131 68.754 68.868 0.029 0.000 0.868 3239 T HN 0.114 nan 8.240 nan 0.000 0.444 3240 K N 0.414 120.856 120.400 0.070 0.000 2.063 3240 K HA -0.092 4.228 4.320 0.000 0.000 0.208 3240 K C 1.977 178.630 176.600 0.088 0.000 1.048 3240 K CA 1.443 57.770 56.287 0.066 0.000 0.928 3240 K CB -0.346 32.197 32.500 0.072 0.000 0.713 3240 K HN 0.288 nan 8.250 nan 0.000 0.442 3241 F N 2.208 122.153 119.950 -0.008 0.000 2.098 3241 F HA -0.160 4.368 4.527 0.000 0.000 0.294 3241 F C 2.420 178.215 175.800 -0.007 0.000 1.107 3241 F CA 1.643 59.638 58.000 -0.008 0.000 1.234 3241 F CB -0.249 38.747 39.000 -0.006 0.000 1.002 3241 F HN -0.029 nan 8.300 nan 0.000 0.472 3242 E N 1.446 121.642 120.200 -0.007 0.000 2.058 3242 E HA -0.072 4.278 4.350 0.000 0.000 0.194 3242 E C 1.236 177.747 176.600 -0.148 0.000 0.997 3242 E CA 0.996 57.335 56.400 -0.103 0.000 0.801 3242 E CB -0.693 29.026 29.700 0.032 0.000 0.746 3242 E HN 0.437 nan 8.360 nan 0.000 0.450 3246 C N 1.860 121.081 119.300 -0.132 0.000 2.388 3246 C HA -0.124 4.336 4.460 0.000 0.000 0.277 3246 C C 2.546 177.542 174.990 0.010 0.000 1.210 3246 C CA 1.398 60.385 59.018 -0.052 0.000 1.743 3246 C CB -1.156 26.558 27.740 -0.042 0.000 2.047 3246 C HN 0.457 nan 8.230 nan 0.000 0.458 3247 L N 0.114 121.338 121.223 0.002 0.000 2.079 3247 L HA -0.197 4.143 4.340 0.000 0.000 0.210 3247 L C 2.786 179.768 176.870 0.187 0.000 1.081 3247 L CA 1.720 56.619 54.840 0.098 0.000 0.752 3247 L CB -0.737 41.281 42.059 -0.068 0.000 0.896 3247 L HN 0.401 nan 8.230 nan 0.000 0.433 3248 R N 0.241 120.770 120.500 0.049 0.000 2.075 3248 R HA -0.157 4.183 4.340 0.000 0.000 0.232 3248 R C 1.706 178.018 176.300 0.021 0.000 1.126 3248 R CA 1.733 57.850 56.100 0.029 0.000 0.963 3248 R CB -0.060 30.220 30.300 -0.033 0.000 0.858 3248 R HN 0.279 nan 8.270 nan 0.000 0.435 3249 D N 0.382 120.785 120.400 0.005 0.000 2.310 3249 D HA -0.085 4.555 4.640 0.000 0.000 0.212 3249 D C 1.261 177.566 176.300 0.008 0.000 0.965 3249 D CA 0.815 54.812 54.000 -0.004 0.000 0.879 3249 D CB 0.140 40.931 40.800 -0.016 0.000 0.921 3249 D HN 0.318 nan 8.370 nan 0.000 0.510 3250 L N -0.597 120.662 121.223 0.060 0.000 2.629 3250 L HA 0.235 4.575 4.340 0.000 0.000 0.230 3250 L C 1.276 178.066 176.870 -0.134 0.000 1.151 3250 L CA 0.062 54.927 54.840 0.042 0.000 0.924 3250 L CB 0.001 42.196 42.059 0.227 0.000 1.137 3250 L HN 0.067 nan 8.230 nan 0.000 0.457 3251 G N -0.215 108.530 108.800 -0.091 0.000 2.143 3251 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 3251 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 3251 G C 0.068 174.826 174.900 -0.238 0.000 0.991 3251 G CA -0.229 44.764 45.100 -0.178 0.000 0.689 3251 G HN 0.211 nan 8.290 nan 0.000 0.522 3252 F N 0.585 120.514 119.950 -0.036 0.000 2.380 3252 F HA 0.497 5.025 4.527 0.000 0.000 0.321 3252 F C 0.670 176.442 175.800 -0.048 0.000 1.103 3252 F CA -0.741 57.237 58.000 -0.036 0.000 1.067 3252 F CB 0.853 39.831 39.000 -0.037 0.000 1.265 3252 F HN -0.112 nan 8.300 nan 0.000 0.517 3253 D N 1.715 122.228 120.400 0.189 0.000 2.347 3253 D HA 0.315 4.956 4.640 0.000 0.000 0.235 3253 D C -0.567 175.744 176.300 0.019 0.000 1.149 3253 D CA 0.100 54.138 54.000 0.064 0.000 0.850 3253 D CB 1.533 42.358 40.800 0.041 0.000 1.061 3253 D HN 0.050 nan 8.370 nan 0.000 0.487 3254 V N 3.505 123.392 119.914 -0.044 0.000 2.617 3254 V HA 0.441 4.561 4.120 0.000 0.000 0.298 3254 V C 0.503 176.440 176.094 -0.261 0.000 1.048 3254 V CA -0.787 61.422 62.300 -0.151 0.000 0.964 3254 V CB 1.746 33.498 31.823 -0.118 0.000 1.004 3254 V HN 0.449 nan 8.190 nan 0.000 0.466 3255 N N 2.241 120.641 118.700 -0.500 0.000 2.455 3255 N HA 0.680 5.420 4.740 0.000 0.000 0.278 3255 N C -1.389 173.782 175.510 -0.565 0.000 1.291 3255 N CA -0.482 52.198 53.050 -0.616 0.000 0.780 3255 N CB 3.253 41.100 38.487 -1.067 0.000 1.520 3255 N HN 0.683 nan 8.380 nan 0.000 0.486 3256 I N 0.010 120.425 120.570 -0.258 0.000 2.692 3256 I HA 0.365 4.536 4.170 0.000 0.000 0.293 3256 I C -1.426 174.742 176.117 0.086 0.000 1.200 3256 I CA -0.202 61.071 61.300 -0.045 0.000 1.036 3256 I CB 2.199 40.177 38.000 -0.036 0.000 1.258 3256 I HN 0.370 nan 8.210 nan 0.000 0.421 3257 T N 5.911 120.563 114.554 0.164 0.000 2.881 3257 T HA 0.374 4.724 4.350 0.000 0.000 0.291 3257 T C -1.022 173.725 174.700 0.077 0.000 0.990 3257 T CA -0.547 61.630 62.100 0.129 0.000 0.976 3257 T CB 1.572 70.538 68.868 0.162 0.000 0.970 3257 T HN 0.493 nan 8.240 nan 0.000 0.438 3258 E N 2.737 122.967 120.200 0.049 0.000 2.191 3258 E HA 0.458 4.808 4.350 0.000 0.000 0.278 3258 E C -0.758 175.856 176.600 0.023 0.000 0.972 3258 E CA -0.639 55.781 56.400 0.033 0.000 0.804 3258 E CB 1.918 31.634 29.700 0.026 0.000 1.110 3258 E HN 0.433 nan 8.360 nan 0.000 0.394 3259 L N 3.229 124.461 121.223 0.015 0.000 2.313 3259 L HA 0.383 4.723 4.340 0.000 0.000 0.283 3259 L C -0.152 176.720 176.870 0.004 0.000 1.013 3259 L CA -0.602 54.242 54.840 0.007 0.000 0.816 3259 L CB 1.222 43.282 42.059 0.001 0.000 1.236 3259 L HN 0.322 nan 8.230 nan 0.000 0.419 3260 N N 4.872 123.575 118.700 0.004 0.000 2.479 3260 N HA 0.519 5.259 4.740 0.000 0.000 0.261 3260 N C -1.028 174.483 175.510 0.001 0.000 0.979 3260 N CA -0.320 52.732 53.050 0.002 0.000 0.930 3260 N CB 2.308 40.798 38.487 0.004 0.000 1.172 3260 N HN 0.421 nan 8.380 nan 0.000 0.499 3261 I N 1.559 122.128 120.570 -0.001 0.000 2.441 3261 I HA 0.547 4.718 4.170 0.000 0.000 0.295 3261 I C -0.092 176.025 176.117 -0.001 0.000 0.994 3261 I CA -0.719 60.580 61.300 -0.002 0.000 1.144 3261 I CB 1.916 39.913 38.000 -0.004 0.000 1.314 3261 I HN 0.352 nan 8.210 nan 0.000 0.445 3262 A N 6.506 129.326 122.820 -0.000 0.000 2.359 3262 A HA 0.831 5.151 4.320 0.000 0.000 0.303 3262 A C -0.663 176.922 177.584 0.001 0.000 1.066 3262 A CA -0.689 51.349 52.037 0.001 0.000 0.730 3262 A CB 1.102 20.103 19.000 0.001 0.000 1.211 3262 A HN 0.747 nan 8.150 nan 0.000 0.439 3263 R N 0.989 121.491 120.500 0.002 0.000 2.778 3263 R HA 0.636 4.976 4.340 0.000 0.000 0.277 3263 R C 0.299 176.601 176.300 0.004 0.000 0.977 3263 R CA -0.609 55.493 56.100 0.003 0.000 0.950 3263 R CB 2.122 32.425 30.300 0.005 0.000 1.165 3263 R HN 0.794 nan 8.270 nan 0.000 0.474 3264 G N 1.049 109.852 108.800 0.004 0.000 2.372 3264 G HA2 0.285 4.245 3.960 0.000 0.000 0.283 3264 G HA3 0.285 4.245 3.960 0.000 0.000 0.283 3264 G C -0.740 174.163 174.900 0.005 0.000 1.177 3264 G CA -0.464 44.639 45.100 0.004 0.000 0.842 3264 G HN 0.401 nan 8.290 nan 0.000 0.503 3265 R N 1.904 122.407 120.500 0.005 0.000 2.343 3265 R HA 0.550 4.890 4.340 0.000 0.000 0.320 3265 R C 0.035 176.337 176.300 0.005 0.000 0.956 3265 R CA -0.668 55.435 56.100 0.005 0.000 0.836 3265 R CB 1.134 31.438 30.300 0.005 0.000 1.151 3265 R HN 0.561 nan 8.270 nan 0.000 0.450 3266 A N 6.399 129.222 122.820 0.005 0.000 2.396 3266 A HA 0.330 4.650 4.320 0.000 0.000 0.279 3266 A C -0.339 177.247 177.584 0.004 0.000 1.165 3266 A CA -0.230 51.809 52.037 0.004 0.000 0.824 3266 A CB 0.127 19.129 19.000 0.005 0.000 1.100 3266 A HN 0.704 nan 8.150 nan 0.000 0.516 3267 L N 1.329 122.554 121.223 0.004 0.000 2.299 3267 L HA 0.386 4.726 4.340 0.000 0.000 0.268 3267 L C 0.481 177.353 176.870 0.003 0.000 1.012 3267 L CA -1.043 53.799 54.840 0.003 0.000 0.816 3267 L CB 1.001 43.062 42.059 0.003 0.000 1.355 3267 L HN 0.632 nan 8.230 nan 0.000 0.457 3268 D N 0.007 120.409 120.400 0.003 0.000 2.183 3268 D HA -0.105 4.535 4.640 0.000 0.000 0.203 3268 D C 1.869 178.171 176.300 0.002 0.000 0.969 3268 D CA 1.201 55.202 54.000 0.002 0.000 0.842 3268 D CB 0.131 40.932 40.800 0.002 0.000 0.957 3268 D HN 0.475 nan 8.370 nan 0.000 0.484 3269 R N 0.271 120.772 120.500 0.002 0.000 2.161 3269 R HA 0.295 4.635 4.340 0.000 0.000 0.213 3269 R C 1.189 177.490 176.300 0.002 0.000 1.055 3269 R CA 0.862 56.964 56.100 0.002 0.000 0.996 3269 R CB 0.240 30.541 30.300 0.002 0.000 0.901 3269 R HN 0.126 nan 8.270 nan 0.000 0.456 3270 G N -0.549 108.252 108.800 0.002 0.000 2.360 3270 G HA2 0.172 4.132 3.960 0.000 0.000 0.276 3270 G HA3 0.172 4.132 3.960 0.000 0.000 0.276 3270 G C -1.245 173.657 174.900 0.003 0.000 1.256 3270 G CA -0.477 44.624 45.100 0.002 0.000 0.890 3270 G HN 0.041 nan 8.290 nan 0.000 0.486 3275 S N 4.481 120.181 115.700 0.001 0.000 2.584 3275 S HA 0.626 5.096 4.470 0.000 0.000 0.273 3275 S C -0.002 174.597 174.600 -0.002 0.000 1.311 3275 S CA -0.721 57.479 58.200 -0.000 0.000 1.034 3275 S CB 0.852 64.052 63.200 -0.000 0.000 0.939 3275 S HN 0.554 nan 8.310 nan 0.000 0.513 3276 R N 1.932 122.431 120.500 -0.003 0.000 2.720 3276 R HA 0.396 4.736 4.340 0.000 0.000 0.272 3276 R C -0.302 175.995 176.300 -0.005 0.000 0.991 3276 R CA -0.858 55.238 56.100 -0.006 0.000 1.010 3276 R CB 0.388 30.683 30.300 -0.008 0.000 1.141 3276 R HN 0.556 nan 8.270 nan 0.000 0.494 3277 N N 1.956 120.652 118.700 -0.007 0.000 2.479 3277 N HA 0.185 4.925 4.740 0.000 0.000 0.257 3277 N C -2.256 173.251 175.510 -0.004 0.000 1.232 3277 N CA -1.222 51.825 53.050 -0.005 0.000 0.920 3277 N CB -0.079 38.405 38.487 -0.006 0.000 1.105 3277 N HN 0.161 nan 8.380 nan 0.000 0.444 3278 P HA 0.088 nan 4.420 nan 0.000 0.268 3278 P C -0.747 176.554 177.300 0.001 0.000 1.205 3278 P CA -0.021 63.080 63.100 0.002 0.000 0.771 3278 P CB 0.626 32.329 31.700 0.005 0.000 0.858 3279 V N 2.167 122.083 119.914 0.002 0.000 2.577 3279 V HA 0.674 4.794 4.120 0.000 0.000 0.303 3279 V C 0.033 176.134 176.094 0.011 0.000 1.042 3279 V CA -0.803 61.498 62.300 0.002 0.000 0.872 3279 V CB 1.706 33.524 31.823 -0.007 0.000 0.998 3279 V HN 0.672 nan 8.190 nan 0.000 0.423 3280 A N 5.459 128.289 122.820 0.017 0.000 2.325 3280 A HA 0.948 5.268 4.320 0.000 0.000 0.333 3280 A C -0.909 176.698 177.584 0.038 0.000 1.155 3280 A CA -0.607 51.449 52.037 0.031 0.000 0.814 3280 A CB 1.050 20.069 19.000 0.032 0.000 1.206 3280 A HN 0.802 nan 8.150 nan 0.000 0.482 3281 L N 2.599 123.864 121.223 0.070 0.000 2.342 3281 L HA 0.395 4.736 4.340 0.000 0.000 0.276 3281 L C -1.366 175.614 176.870 0.184 0.000 0.997 3281 L CA -0.482 54.419 54.840 0.102 0.000 0.838 3281 L CB 1.365 43.477 42.059 0.089 0.000 1.224 3281 L HN 0.534 nan 8.230 nan 0.000 0.416 3282 I N 4.379 125.013 120.570 0.107 0.000 2.331 3282 I HA 0.349 4.519 4.170 0.000 0.000 0.292 3282 I C -0.333 175.834 176.117 0.085 0.000 0.998 3282 I CA -0.248 61.072 61.300 0.033 0.000 1.267 3282 I CB 0.754 38.732 38.000 -0.038 0.000 1.386 3282 I HN 0.327 nan 8.210 nan 0.000 0.476 3283 Y N 2.326 122.585 120.300 -0.070 0.000 2.553 3283 Y HA 0.831 5.381 4.550 0.000 0.000 0.347 3283 Y C -0.142 175.701 175.900 -0.095 0.000 1.019 3283 Y CA -1.336 56.710 58.100 -0.089 0.000 1.032 3283 Y CB 0.878 39.301 38.460 -0.061 0.000 1.284 3283 Y HN 0.548 nan 8.280 nan 0.000 0.466 3284 T N -0.470 114.069 114.554 -0.026 0.000 2.922 3284 T HA 0.642 4.992 4.350 0.000 0.000 0.285 3284 T C 0.676 175.429 174.700 0.089 0.000 1.005 3284 T CA -0.259 61.799 62.100 -0.071 0.000 1.061 3284 T CB 1.127 69.828 68.868 -0.279 0.000 1.007 3284 T HN 1.209 nan 8.240 nan 0.000 0.502 3285 G N 0.743 109.605 108.800 0.104 0.000 2.559 3285 G HA2 0.411 4.371 3.960 0.000 0.000 0.235 3285 G HA3 0.411 4.371 3.960 0.000 0.000 0.235 3285 G C 0.015 174.993 174.900 0.131 0.000 1.266 3285 G CA -0.599 44.575 45.100 0.125 0.000 0.847 3285 G HN 0.777 nan 8.290 nan 0.000 0.583 3286 V N 0.000 119.979 119.914 0.108 0.000 2.409 3286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 3286 V CA 0.000 62.350 62.300 0.083 0.000 1.235 3286 V CB 0.000 31.860 31.823 0.061 0.000 1.184 3286 V HN 0.000 nan 8.190 nan 0.000 0.556