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 3ost_1_A DATA FIRST_RESID 918 DATA SEQUENCE KPPNSVLLKK FSKGKILELE IHAKIPEKRL YEGLHKLLEG WKQYGLKNLV DATA SEQUENCE FNITNMIITG KLVNDSILFL RSTLFEIMVL PNGDGRSLIK FNKKTGSTKT DATA SEQUENCE LTKLATEIQI ILQKEGVLD 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 918 K HA 0.000 nan 4.320 nan 0.000 0.191 918 K C 0.000 176.591 176.600 -0.016 0.000 0.988 918 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 918 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 919 P HA 0.397 nan 4.420 nan 0.000 0.274 919 P C -2.501 174.788 177.300 -0.018 0.000 1.231 919 P CA -0.960 62.129 63.100 -0.018 0.000 0.790 919 P CB -0.250 31.436 31.700 -0.023 0.000 0.951 920 P HA 0.096 nan 4.420 nan 0.000 0.272 920 P C 0.489 177.781 177.300 -0.013 0.000 1.230 920 P CA -0.332 62.763 63.100 -0.010 0.000 0.788 920 P CB 0.672 32.370 31.700 -0.004 0.000 0.949 921 N N 0.302 118.997 118.700 -0.008 0.000 2.149 921 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 921 N C 1.814 177.320 175.510 -0.008 0.000 1.019 921 N CA 1.795 54.838 53.050 -0.011 0.000 0.857 921 N CB -0.896 37.594 38.487 0.005 0.000 0.997 921 N HN 0.546 nan 8.380 nan 0.000 0.426 922 S N -0.127 115.576 115.700 0.006 0.000 2.383 922 S HA -0.098 4.370 4.470 -0.003 0.000 0.229 922 S C 2.101 176.703 174.600 0.005 0.000 1.030 922 S CA 1.226 59.435 58.200 0.015 0.000 1.002 922 S CB -0.728 62.483 63.200 0.018 0.000 0.829 922 S HN 0.067 nan 8.310 nan 0.000 0.467 923 V N 2.023 121.933 119.914 -0.007 0.000 2.407 923 V HA 0.009 4.128 4.120 -0.003 0.000 0.245 923 V C 2.542 178.615 176.094 -0.035 0.000 1.041 923 V CA 1.459 63.750 62.300 -0.015 0.000 1.040 923 V CB -0.804 31.010 31.823 -0.015 0.000 0.671 923 V HN 0.458 nan 8.190 nan 0.000 0.455 924 L N -0.491 120.701 121.223 -0.052 0.000 2.127 924 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 924 L C 2.332 179.116 176.870 -0.144 0.000 1.089 924 L CA 1.455 56.240 54.840 -0.092 0.000 0.757 924 L CB -0.596 41.405 42.059 -0.096 0.000 0.899 924 L HN 0.310 nan 8.230 nan 0.000 0.434 925 L N -0.319 120.836 121.223 -0.112 0.000 2.362 925 L HA -0.175 4.163 4.340 -0.003 0.000 0.219 925 L C 2.329 179.170 176.870 -0.049 0.000 1.134 925 L CA 0.933 55.693 54.840 -0.133 0.000 0.807 925 L CB -0.388 41.684 42.059 0.022 0.000 0.927 925 L HN 0.228 nan 8.230 nan 0.000 0.447 926 K N 0.122 120.507 120.400 -0.024 0.000 2.442 926 K HA -0.150 4.168 4.320 -0.003 0.000 0.198 926 K C 1.725 178.327 176.600 0.003 0.000 1.044 926 K CA 0.789 57.084 56.287 0.013 0.000 0.948 926 K CB -0.014 32.489 32.500 0.004 0.000 0.762 926 K HN 0.326 nan 8.250 nan 0.000 0.472 927 K N 0.108 120.467 120.400 -0.068 0.000 2.366 927 K HA 0.027 4.345 4.320 -0.003 0.000 0.198 927 K C 0.371 176.972 176.600 0.002 0.000 1.044 927 K CA 0.214 56.460 56.287 -0.069 0.000 0.973 927 K CB 0.071 32.490 32.500 -0.135 0.000 0.767 927 K HN 0.032 nan 8.250 nan 0.000 0.475 928 F N 1.634 121.581 119.950 -0.004 0.000 2.506 928 F HA -0.046 4.487 4.527 0.010 0.000 0.351 928 F C 1.131 176.929 175.800 -0.003 0.000 1.136 928 F CA -0.657 57.343 58.000 -0.001 0.000 1.298 928 F CB 0.702 39.708 39.000 0.011 0.000 1.145 928 F HN -0.061 nan 8.300 nan 0.000 0.593 929 S N 1.106 116.935 115.700 0.214 0.000 2.617 929 S HA 0.273 4.741 4.470 -0.003 0.000 0.259 929 S C 0.307 174.944 174.600 0.060 0.000 1.301 929 S CA -0.897 57.358 58.200 0.091 0.000 0.984 929 S CB 0.559 63.783 63.200 0.040 0.000 0.954 929 S HN 0.624 nan 8.310 nan 0.000 0.572 930 K N 0.056 120.476 120.400 0.032 0.000 2.489 930 K HA 0.492 4.810 4.320 -0.003 0.000 0.278 930 K C 0.552 177.146 176.600 -0.010 0.000 1.000 930 K CA 0.288 56.585 56.287 0.016 0.000 1.012 930 K CB -0.903 nan 32.500 nan 0.000 0.903 930 K HN 1.201 nan 8.250 nan 0.000 0.485 931 G N 0.083 108.871 108.800 -0.020 0.000 2.317 931 G HA2 0.379 4.338 3.960 -0.003 0.000 0.293 931 G HA3 0.379 4.338 3.960 -0.003 0.000 0.293 931 G C -1.467 173.404 174.900 -0.048 0.000 1.287 931 G CA -0.355 44.717 45.100 -0.046 0.000 0.850 931 G HN 0.730 nan 8.290 nan 0.000 0.515 932 K N 0.771 121.136 120.400 -0.058 0.000 2.281 932 K HA 0.537 4.855 4.320 -0.003 0.000 0.272 932 K C -0.235 176.324 176.600 -0.069 0.000 1.048 932 K CA -0.624 55.638 56.287 -0.043 0.000 0.898 932 K CB 0.444 32.928 32.500 -0.028 0.000 1.128 932 K HN 0.382 nan 8.250 nan 0.000 0.460 933 I N 5.549 126.090 120.570 -0.049 0.000 2.436 933 I HA -0.003 4.165 4.170 -0.003 0.000 0.289 933 I C 0.113 176.241 176.117 0.019 0.000 1.083 933 I CA -0.682 60.596 61.300 -0.038 0.000 1.372 933 I CB 0.392 38.426 38.000 0.058 0.000 1.408 933 I HN 0.436 nan 8.210 nan 0.000 0.516 934 L N 6.042 127.286 121.223 0.036 0.000 2.485 934 L HA -0.046 4.292 4.340 -0.003 0.000 0.275 934 L C 1.604 178.514 176.870 0.066 0.000 1.207 934 L CA 0.770 55.636 54.840 0.043 0.000 0.855 934 L CB 0.465 42.550 42.059 0.044 0.000 1.114 934 L HN 0.531 nan 8.230 nan 0.000 0.485 935 E N 1.721 121.944 120.200 0.038 0.000 2.204 935 E HA -0.071 4.277 4.350 -0.003 0.000 0.194 935 E C 0.596 177.227 176.600 0.052 0.000 0.989 935 E CA 0.504 56.932 56.400 0.045 0.000 0.824 935 E CB -0.617 29.099 29.700 0.026 0.000 0.756 935 E HN 0.476 nan 8.360 nan 0.000 0.477 936 L N 0.069 121.314 121.223 0.036 0.000 2.483 936 L HA 0.356 4.694 4.340 -0.003 0.000 0.275 936 L C 0.060 176.975 176.870 0.076 0.000 1.220 936 L CA 0.206 55.057 54.840 0.020 0.000 0.833 936 L CB 0.349 42.383 42.059 -0.042 0.000 1.102 936 L HN -0.112 nan 8.230 nan 0.000 0.490 937 E N 2.447 122.653 120.200 0.011 0.000 2.293 937 E HA 0.606 4.954 4.350 -0.003 0.000 0.270 937 E C -1.222 175.310 176.600 -0.113 0.000 0.879 937 E CA -0.639 55.766 56.400 0.009 0.000 0.756 937 E CB 2.466 32.159 29.700 -0.012 0.000 1.208 937 E HN 0.573 nan 8.360 nan 0.000 0.428 938 I N 2.308 122.886 120.570 0.013 0.000 2.378 938 I HA 0.276 4.445 4.170 -0.003 0.000 0.291 938 I C -0.482 175.660 176.117 0.042 0.000 0.992 938 I CA -0.544 60.750 61.300 -0.010 0.000 1.154 938 I CB 1.014 39.097 38.000 0.139 0.000 1.315 938 I HN 0.411 nan 8.210 nan 0.000 0.448 939 H N 4.660 123.775 119.070 0.075 0.000 2.488 939 H HA 0.678 5.232 4.556 -0.003 0.000 0.322 939 H C -0.264 175.094 175.328 0.051 0.000 1.078 939 H CA -0.810 55.273 56.048 0.058 0.000 1.260 939 H CB 1.633 31.422 29.762 0.046 0.000 1.425 939 H HN 0.709 nan 8.280 nan 0.000 0.471 940 A N 2.403 125.327 122.820 0.173 0.000 2.355 940 A HA 0.301 4.619 4.320 -0.003 0.000 0.324 940 A C 0.257 177.885 177.584 0.074 0.000 1.117 940 A CA -1.094 51.006 52.037 0.105 0.000 0.785 940 A CB 0.794 19.846 19.000 0.086 0.000 1.254 940 A HN 0.944 nan 8.150 nan 0.000 0.453 941 K N 1.680 122.112 120.400 0.055 0.000 2.675 941 K HA 0.412 4.730 4.320 -0.003 0.000 0.213 941 K C -0.239 176.378 176.600 0.029 0.000 1.074 941 K CA 0.056 56.364 56.287 0.035 0.000 1.172 941 K CB -0.663 31.855 32.500 0.030 0.000 0.927 941 K HN 0.674 nan 8.250 nan 0.000 0.471 942 I N -3.074 117.516 120.570 0.034 0.000 2.892 942 I HA 0.598 4.766 4.170 -0.003 0.000 0.306 942 I C -2.879 173.258 176.117 0.033 0.000 1.078 942 I CA -3.295 58.023 61.300 0.030 0.000 1.032 942 I CB 2.131 40.149 38.000 0.030 0.000 1.229 942 I HN -0.181 nan 8.210 nan 0.000 0.435 943 P HA 0.092 nan 4.420 nan 0.000 0.274 943 P C 0.293 177.619 177.300 0.043 0.000 1.256 943 P CA -0.044 63.073 63.100 0.029 0.000 0.795 943 P CB 0.634 32.346 31.700 0.020 0.000 1.038 944 E N 1.311 121.536 120.200 0.042 0.000 2.118 944 E HA -0.245 4.103 4.350 -0.003 0.000 0.195 944 E C 1.792 178.446 176.600 0.090 0.000 0.992 944 E CA 2.171 58.608 56.400 0.061 0.000 0.804 944 E CB -1.545 28.177 29.700 0.037 0.000 0.741 944 E HN 0.424 nan 8.360 nan 0.000 0.458 945 K N 2.030 122.468 120.400 0.063 0.000 2.057 945 K HA -0.080 4.239 4.320 -0.003 0.000 0.207 945 K C 2.290 178.957 176.600 0.112 0.000 1.049 945 K CA 1.536 57.870 56.287 0.079 0.000 0.931 945 K CB -0.835 31.687 32.500 0.037 0.000 0.714 945 K HN 0.228 nan 8.250 nan 0.000 0.440 946 R N -0.654 119.891 120.500 0.075 0.000 2.092 946 R HA 0.024 4.362 4.340 -0.003 0.000 0.231 946 R C 2.417 178.761 176.300 0.073 0.000 1.119 946 R CA 1.156 57.294 56.100 0.062 0.000 0.970 946 R CB -0.489 29.834 30.300 0.038 0.000 0.864 946 R HN 0.358 nan 8.270 nan 0.000 0.440 947 L N 0.064 121.338 121.223 0.085 0.000 2.017 947 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 947 L C 2.090 179.018 176.870 0.098 0.000 1.073 947 L CA 1.725 56.614 54.840 0.082 0.000 0.745 947 L CB -0.772 41.338 42.059 0.086 0.000 0.894 947 L HN 0.095 nan 8.230 nan 0.000 0.432 948 Y N 0.682 121.011 120.300 0.048 0.000 2.128 948 Y HA -0.296 4.250 4.550 -0.005 0.000 0.284 948 Y C 2.477 178.432 175.900 0.093 0.000 1.154 948 Y CA 2.323 60.466 58.100 0.071 0.000 1.149 948 Y CB -0.193 38.304 38.460 0.061 0.000 0.976 948 Y HN 0.380 nan 8.280 nan 0.000 0.505 949 E N -0.727 119.598 120.200 0.208 0.000 2.085 949 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 949 E C 2.375 178.957 176.600 -0.029 0.000 0.994 949 E CA 1.056 57.517 56.400 0.100 0.000 0.801 949 E CB -0.542 29.205 29.700 0.078 0.000 0.743 949 E HN 0.660 nan 8.360 nan 0.000 0.453 950 G N 0.911 109.699 108.800 -0.020 0.000 2.402 950 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.216 950 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.216 950 G C 1.557 176.428 174.900 -0.048 0.000 1.162 950 G CA 0.259 45.335 45.100 -0.040 0.000 0.777 950 G HN 0.083 nan 8.290 nan 0.000 0.539 951 L N -0.457 120.731 121.223 -0.058 0.000 2.083 951 L HA -0.112 4.226 4.340 -0.003 0.000 0.209 951 L C 2.553 179.412 176.870 -0.018 0.000 1.083 951 L CA 1.544 56.360 54.840 -0.041 0.000 0.752 951 L CB -0.600 41.407 42.059 -0.088 0.000 0.899 951 L HN 0.428 nan 8.230 nan 0.000 0.433 952 H N 0.566 119.449 119.070 -0.311 0.000 2.290 952 H HA -0.197 4.358 4.556 -0.002 0.000 0.298 952 H C 2.336 177.425 175.328 -0.399 0.000 1.087 952 H CA 1.657 57.410 56.048 -0.492 0.000 1.291 952 H CB 0.251 29.662 29.762 -0.585 0.000 1.369 952 H HN 0.167 nan 8.280 nan 0.000 0.492 953 K N 0.035 120.333 120.400 -0.170 0.000 2.063 953 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 953 K C 2.271 178.837 176.600 -0.057 0.000 1.048 953 K CA 1.290 57.474 56.287 -0.171 0.000 0.928 953 K CB -0.165 32.237 32.500 -0.162 0.000 0.713 953 K HN 0.206 nan 8.250 nan 0.000 0.442 954 L N 1.316 122.527 121.223 -0.020 0.000 1.976 954 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 954 L C 1.903 178.863 176.870 0.150 0.000 1.071 954 L CA 1.652 56.493 54.840 0.002 0.000 0.746 954 L CB -0.379 41.682 42.059 0.004 0.000 0.890 954 L HN 0.111 nan 8.230 nan 0.000 0.432 955 L N -0.715 120.664 121.223 0.259 0.000 2.109 955 L HA -0.110 4.228 4.340 -0.003 0.000 0.207 955 L C 2.517 179.635 176.870 0.413 0.000 1.086 955 L CA 1.101 56.185 54.840 0.407 0.000 0.760 955 L CB -0.600 41.715 42.059 0.427 0.000 0.910 955 L HN 0.331 nan 8.230 nan 0.000 0.437 956 E N 0.951 121.369 120.200 0.364 0.000 2.204 956 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 956 E C 1.757 178.489 176.600 0.220 0.000 0.990 956 E CA 1.231 57.822 56.400 0.319 0.000 0.821 956 E CB -0.182 29.611 29.700 0.155 0.000 0.750 956 E HN 0.301 nan 8.360 nan 0.000 0.477 957 G N -1.270 107.636 108.800 0.178 0.000 3.448 957 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.261 957 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.261 957 G C -0.177 174.863 174.900 0.233 0.000 1.173 957 G CA -0.342 44.841 45.100 0.139 0.000 0.835 957 G HN 0.189 nan 8.290 nan 0.000 0.534 958 W N 1.201 122.564 121.300 0.104 0.000 2.128 958 W HA 0.421 5.081 4.660 -0.001 0.000 0.356 958 W C 0.995 177.608 176.519 0.157 0.000 0.891 958 W CA -1.490 55.925 57.345 0.118 0.000 2.408 958 W CB 0.112 29.623 29.460 0.086 0.000 1.234 958 W HN 0.117 nan 8.180 nan 0.000 0.597 959 K N 0.011 120.608 120.400 0.329 0.000 2.147 959 K HA -0.210 4.109 4.320 -0.003 0.000 0.205 959 K C 2.207 178.919 176.600 0.186 0.000 1.049 959 K CA 1.671 58.089 56.287 0.219 0.000 0.936 959 K CB -0.015 32.588 32.500 0.171 0.000 0.722 959 K HN 0.166 nan 8.250 nan 0.000 0.446 960 Q N 0.370 120.309 119.800 0.231 0.000 2.439 960 Q HA -0.222 4.116 4.340 -0.003 0.000 0.211 960 Q C 1.624 177.701 176.000 0.129 0.000 0.978 960 Q CA 1.338 57.249 55.803 0.180 0.000 0.897 960 Q CB -0.606 28.255 28.738 0.206 0.000 0.956 960 Q HN 0.510 nan 8.270 nan 0.000 0.483 961 Y N 1.932 122.187 120.300 -0.075 0.000 2.333 961 Y HA 0.015 4.562 4.550 -0.005 0.000 0.290 961 Y C 1.108 176.883 175.900 -0.208 0.000 1.144 961 Y CA 1.958 59.846 58.100 -0.354 0.000 1.228 961 Y CB -0.076 37.781 38.460 -1.006 0.000 0.985 961 Y HN 0.376 nan 8.280 nan 0.000 0.542 962 G N 0.489 109.291 108.800 0.002 0.000 2.468 962 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.143 962 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.143 962 G C -0.968 173.994 174.900 0.104 0.000 1.065 962 G CA -0.102 44.998 45.100 -0.000 0.000 0.776 962 G HN 0.259 nan 8.290 nan 0.000 0.486 963 L N -0.113 121.188 121.223 0.129 0.000 2.365 963 L HA 0.765 5.103 4.340 -0.003 0.000 0.273 963 L C 0.263 177.205 176.870 0.119 0.000 1.000 963 L CA -0.809 54.124 54.840 0.155 0.000 0.819 963 L CB 2.098 44.257 42.059 0.168 0.000 1.284 963 L HN 0.104 nan 8.230 nan 0.000 0.418 964 K N 1.580 122.037 120.400 0.094 0.000 2.482 964 K HA 0.419 4.737 4.320 -0.003 0.000 0.257 964 K C -0.499 176.100 176.600 -0.001 0.000 0.969 964 K CA -0.936 55.381 56.287 0.050 0.000 0.842 964 K CB 2.056 34.577 32.500 0.036 0.000 1.359 964 K HN 0.617 nan 8.250 nan 0.000 0.441 965 N N 0.798 119.489 118.700 -0.014 0.000 2.735 965 N HA -0.209 4.529 4.740 -0.003 0.000 0.248 965 N C -0.929 174.498 175.510 -0.139 0.000 1.083 965 N CA -0.056 52.956 53.050 -0.062 0.000 0.703 965 N CB -1.269 37.172 38.487 -0.077 0.000 1.005 965 N HN 0.314 nan 8.380 nan 0.000 0.550 966 L N 0.876 122.026 121.223 -0.123 0.000 2.410 966 L HA 0.326 4.664 4.340 -0.003 0.000 0.273 966 L C 0.451 177.069 176.870 -0.420 0.000 1.152 966 L CA -0.066 54.589 54.840 -0.309 0.000 0.855 966 L CB 0.804 42.752 42.059 -0.185 0.000 1.129 966 L HN -0.094 nan 8.230 nan 0.000 0.463 967 V N 3.981 123.514 119.914 -0.635 0.000 2.531 967 V HA 0.454 4.572 4.120 -0.003 0.000 0.301 967 V C -0.557 175.143 176.094 -0.656 0.000 1.034 967 V CA -0.499 61.527 62.300 -0.457 0.000 0.865 967 V CB 1.751 33.434 31.823 -0.235 0.000 0.995 967 V HN 0.357 nan 8.190 nan 0.000 0.424 968 F N 3.131 123.026 119.950 -0.091 0.000 2.469 968 F HA 0.622 5.148 4.527 -0.000 0.000 0.332 968 F C 0.338 176.144 175.800 0.010 0.000 1.103 968 F CA -0.604 57.338 58.000 -0.096 0.000 0.979 968 F CB 1.795 40.503 39.000 -0.486 0.000 1.137 968 F HN 0.440 nan 8.300 nan 0.000 0.463 969 N N 3.594 122.440 118.700 0.243 0.000 2.607 969 N HA 0.181 4.920 4.740 -0.003 0.000 0.271 969 N C 0.007 175.455 175.510 -0.102 0.000 1.142 969 N CA -0.196 52.898 53.050 0.074 0.000 0.810 969 N CB 0.928 39.422 38.487 0.010 0.000 1.306 969 N HN 0.799 nan 8.380 nan 0.000 0.536 970 I N 2.171 122.653 120.570 -0.146 0.000 2.676 970 I HA -0.141 4.027 4.170 -0.003 0.000 0.259 970 I C 1.869 177.775 176.117 -0.351 0.000 1.194 970 I CA 1.337 62.333 61.300 -0.506 0.000 1.473 970 I CB 0.234 38.104 38.000 -0.218 0.000 1.096 970 I HN 0.637 nan 8.210 nan 0.000 0.443 971 T N -1.667 112.780 114.554 -0.178 0.000 2.881 971 T HA -0.092 4.256 4.350 -0.003 0.000 0.270 971 T C 1.413 176.023 174.700 -0.149 0.000 1.068 971 T CA 1.223 63.245 62.100 -0.131 0.000 1.131 971 T CB -0.294 68.530 68.868 -0.073 0.000 0.871 971 T HN 0.320 nan 8.240 nan 0.000 0.479 972 N N 0.530 119.128 118.700 -0.169 0.000 2.184 972 N HA 0.273 5.011 4.740 -0.003 0.000 0.206 972 N C 0.241 175.626 175.510 -0.208 0.000 1.151 972 N CA 0.042 52.997 53.050 -0.158 0.000 0.878 972 N CB 0.241 38.660 38.487 -0.113 0.000 1.014 972 N HN 0.406 nan 8.380 nan 0.000 0.512 973 M N 0.610 119.993 119.600 -0.362 0.000 2.302 973 M HA -0.230 4.248 4.480 -0.003 0.000 0.200 973 M C -0.866 175.410 176.300 -0.040 0.000 0.366 973 M CA 0.984 55.991 55.300 -0.488 0.000 0.440 973 M CB -1.798 30.637 32.600 -0.275 0.000 1.475 973 M HN 0.074 nan 8.290 nan 0.000 0.905 974 I N 0.476 121.062 120.570 0.028 0.000 2.493 974 I HA 0.583 4.752 4.170 -0.003 0.000 0.298 974 I C 0.101 176.369 176.117 0.252 0.000 0.998 974 I CA -0.836 60.546 61.300 0.137 0.000 1.137 974 I CB 2.099 40.113 38.000 0.024 0.000 1.310 974 I HN 0.132 nan 8.210 nan 0.000 0.445 975 I N 4.105 124.783 120.570 0.180 0.000 2.465 975 I HA 0.369 4.537 4.170 -0.003 0.000 0.291 975 I C 0.006 176.058 176.117 -0.108 0.000 1.014 975 I CA -0.410 60.882 61.300 -0.012 0.000 1.093 975 I CB 2.251 40.254 38.000 0.005 0.000 1.267 975 I HN 0.577 nan 8.210 nan 0.000 0.431 976 T N 1.730 116.100 114.554 -0.306 0.000 2.912 976 T HA 0.948 5.296 4.350 -0.003 0.000 0.288 976 T C -0.252 174.047 174.700 -0.668 0.000 1.030 976 T CA -0.709 61.133 62.100 -0.430 0.000 1.020 976 T CB 2.261 70.962 68.868 -0.278 0.000 1.056 976 T HN 0.953 nan 8.240 nan 0.000 0.480 977 G N 0.622 108.790 108.800 -1.053 0.000 2.430 977 G HA2 0.527 4.485 3.960 -0.003 0.000 0.300 977 G HA3 0.527 4.485 3.960 -0.003 0.000 0.300 977 G C -2.050 172.356 174.900 -0.823 0.000 1.330 977 G CA -0.997 43.578 45.100 -0.876 0.000 0.813 977 G HN 0.862 nan 8.290 nan 0.000 0.487 978 K N 0.066 120.335 120.400 -0.217 0.000 2.471 978 K HA 0.657 4.975 4.320 -0.003 0.000 0.252 978 K C -1.215 175.532 176.600 0.245 0.000 0.938 978 K CA -0.774 55.534 56.287 0.035 0.000 0.796 978 K CB 1.744 34.234 32.500 -0.015 0.000 1.161 978 K HN 0.364 nan 8.250 nan 0.000 0.425 979 L N 5.126 126.535 121.223 0.309 0.000 2.265 979 L HA 0.341 4.679 4.340 -0.003 0.000 0.288 979 L C 0.165 177.099 176.870 0.106 0.000 1.058 979 L CA -0.724 54.236 54.840 0.200 0.000 0.809 979 L CB 1.302 43.448 42.059 0.146 0.000 1.179 979 L HN 0.493 nan 8.230 nan 0.000 0.429 980 V N 0.808 120.764 119.914 0.069 0.000 3.267 980 V HA 0.816 4.934 4.120 -0.003 0.000 0.317 980 V C -0.558 175.540 176.094 0.007 0.000 1.131 980 V CA -0.625 61.697 62.300 0.036 0.000 1.031 980 V CB 1.934 33.776 31.823 0.032 0.000 1.159 980 V HN 0.950 nan 8.190 nan 0.000 0.454 981 N N -2.498 116.204 118.700 0.003 0.000 3.227 981 N HA 0.367 5.106 4.740 -0.003 0.000 0.241 981 N C -0.496 175.013 175.510 -0.003 0.000 1.480 981 N CA -0.015 53.028 53.050 -0.011 0.000 0.886 981 N CB 0.528 39.004 38.487 -0.018 0.000 1.406 981 N HN 0.792 nan 8.380 nan 0.000 0.514 982 D N -1.117 119.278 120.400 -0.008 0.000 2.413 982 D HA 0.218 4.856 4.640 -0.003 0.000 0.237 982 D C 0.214 176.516 176.300 0.003 0.000 1.171 982 D CA 0.072 54.070 54.000 -0.004 0.000 0.839 982 D CB -0.372 40.423 40.800 -0.009 0.000 0.950 982 D HN 0.646 nan 8.370 nan 0.000 0.499 983 S N -0.425 115.284 115.700 0.014 0.000 2.575 983 S HA 0.119 4.587 4.470 -0.003 0.000 0.295 983 S C 1.135 175.741 174.600 0.010 0.000 1.267 983 S CA -0.271 57.946 58.200 0.028 0.000 1.074 983 S CB 0.326 63.562 63.200 0.060 0.000 0.829 983 S HN 0.524 nan 8.310 nan 0.000 0.497 984 I N 4.381 124.950 120.570 -0.001 0.000 3.030 984 I HA 0.049 4.218 4.170 -0.003 0.000 0.270 984 I C 1.333 177.405 176.117 -0.074 0.000 1.211 984 I CA 0.546 61.828 61.300 -0.029 0.000 1.479 984 I CB 0.118 38.103 38.000 -0.025 0.000 1.105 984 I HN 0.664 nan 8.210 nan 0.000 0.447 985 L N -0.560 120.600 121.223 -0.104 0.000 2.590 985 L HA 0.391 4.729 4.340 -0.003 0.000 0.181 985 L C -0.289 176.343 176.870 -0.395 0.000 1.134 985 L CA 0.878 55.541 54.840 -0.295 0.000 0.850 985 L CB -0.126 41.687 42.059 -0.411 0.000 1.172 985 L HN -0.158 nan 8.230 nan 0.000 0.498 986 F N 0.687 120.633 119.950 -0.006 0.000 2.404 986 F HA 0.398 4.925 4.527 -0.000 0.000 0.339 986 F C 0.047 175.844 175.800 -0.006 0.000 1.105 986 F CA -0.887 57.110 58.000 -0.006 0.000 1.087 986 F CB 0.970 39.966 39.000 -0.007 0.000 1.143 986 F HN -0.154 nan 8.300 nan 0.000 0.491 987 L N 5.038 126.358 121.223 0.161 0.000 2.462 987 L HA 0.229 4.567 4.340 -0.003 0.000 0.272 987 L C 0.420 177.350 176.870 0.101 0.000 1.166 987 L CA 0.357 55.253 54.840 0.095 0.000 0.880 987 L CB 0.081 42.179 42.059 0.065 0.000 1.142 987 L HN 0.515 nan 8.230 nan 0.000 0.473 988 R N 2.312 122.854 120.500 0.070 0.000 2.629 988 R HA 0.213 4.552 4.340 -0.003 0.000 0.408 988 R C 0.068 176.389 176.300 0.036 0.000 1.057 988 R CA 0.112 56.243 56.100 0.051 0.000 1.119 988 R CB -0.562 29.768 30.300 0.049 0.000 1.403 988 R HN 0.772 nan 8.270 nan 0.000 0.576 989 S N -0.073 115.650 115.700 0.039 0.000 2.585 989 S HA 0.300 4.768 4.470 -0.003 0.000 0.273 989 S C 0.227 174.857 174.600 0.049 0.000 1.339 989 S CA -0.005 58.220 58.200 0.042 0.000 1.028 989 S CB 1.386 64.610 63.200 0.039 0.000 0.906 989 S HN 0.042 nan 8.310 nan 0.000 0.528 990 T N 3.261 117.861 114.554 0.077 0.000 2.842 990 T HA 0.417 4.765 4.350 -0.003 0.000 0.308 990 T C -0.614 174.186 174.700 0.167 0.000 1.041 990 T CA -0.505 61.655 62.100 0.100 0.000 0.964 990 T CB 0.235 69.155 68.868 0.087 0.000 0.972 990 T HN 0.413 nan 8.240 nan 0.000 0.460 991 L N 5.292 126.572 121.223 0.094 0.000 2.349 991 L HA 0.634 4.972 4.340 -0.003 0.000 0.275 991 L C -0.155 176.772 176.870 0.095 0.000 1.115 991 L CA -0.180 54.679 54.840 0.032 0.000 0.820 991 L CB -0.232 41.806 42.059 -0.035 0.000 1.135 991 L HN 0.631 nan 8.230 nan 0.000 0.445 992 F N -0.090 119.843 119.950 -0.029 0.000 2.664 992 F HA 0.867 5.387 4.527 -0.011 0.000 0.317 992 F C -0.713 175.064 175.800 -0.038 0.000 1.108 992 F CA -1.022 56.958 58.000 -0.033 0.000 0.957 992 F CB 1.513 40.521 39.000 0.014 0.000 1.365 992 F HN 0.432 nan 8.300 nan 0.000 0.475 993 E N 1.422 121.716 120.200 0.157 0.000 2.317 993 E HA 0.676 5.024 4.350 -0.003 0.000 0.270 993 E C -1.482 175.299 176.600 0.301 0.000 0.885 993 E CA -0.876 55.617 56.400 0.155 0.000 0.760 993 E CB 3.361 33.159 29.700 0.163 0.000 1.227 993 E HN 0.591 nan 8.360 nan 0.000 0.434 994 I N 2.130 122.884 120.570 0.308 0.000 2.545 994 I HA 0.444 4.612 4.170 -0.003 0.000 0.292 994 I C -0.716 175.514 176.117 0.189 0.000 1.040 994 I CA -0.719 60.635 61.300 0.090 0.000 1.068 994 I CB 1.829 39.765 38.000 -0.106 0.000 1.251 994 I HN 0.370 nan 8.210 nan 0.000 0.424 995 M N 5.999 125.668 119.600 0.116 0.000 2.395 995 M HA 0.571 5.049 4.480 -0.003 0.000 0.307 995 M C -1.761 174.528 176.300 -0.018 0.000 1.091 995 M CA -0.700 54.574 55.300 -0.044 0.000 0.919 995 M CB 2.195 34.531 32.600 -0.439 0.000 1.662 995 M HN 0.280 nan 8.290 nan 0.000 0.440 996 V N 5.890 125.832 119.914 0.048 0.000 2.427 996 V HA 0.522 4.640 4.120 -0.003 0.000 0.286 996 V C -0.370 175.733 176.094 0.015 0.000 1.034 996 V CA -0.505 61.836 62.300 0.068 0.000 0.893 996 V CB 1.434 33.364 31.823 0.179 0.000 0.982 996 V HN 0.785 nan 8.190 nan 0.000 0.452 997 L N 6.487 127.721 121.223 0.019 0.000 2.354 997 L HA 0.611 4.949 4.340 -0.003 0.000 0.264 997 L C -2.439 174.441 176.870 0.017 0.000 1.008 997 L CA -2.111 52.729 54.840 0.001 0.000 0.819 997 L CB 2.935 44.993 42.059 -0.001 0.000 1.339 997 L HN 0.399 nan 8.230 nan 0.000 0.420 998 P HA 0.088 nan 4.420 nan 0.000 0.272 998 P C -0.917 176.387 177.300 0.007 0.000 1.223 998 P CA -0.091 63.012 63.100 0.005 0.000 0.784 998 P CB 0.706 32.402 31.700 -0.005 0.000 0.923 999 N N 0.031 118.731 118.700 -0.001 0.000 2.545 999 N HA 0.348 5.086 4.740 -0.003 0.000 0.283 999 N C -0.442 175.048 175.510 -0.034 0.000 1.596 999 N CA 0.281 53.319 53.050 -0.022 0.000 0.862 999 N CB 0.145 38.611 38.487 -0.034 0.000 1.422 999 N HN 0.742 nan 8.380 nan 0.000 0.489 1000 G N 0.197 108.984 108.800 -0.021 0.000 2.612 1000 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.686 1000 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.686 1000 G C -1.416 173.477 174.900 -0.012 0.000 1.274 1000 G CA -0.908 44.180 45.100 -0.020 0.000 0.849 1000 G HN 0.180 nan 8.290 nan 0.000 0.595 1001 D N 0.820 121.213 120.400 -0.010 0.000 2.520 1001 D HA 0.416 5.054 4.640 -0.003 0.000 0.243 1001 D C 1.561 177.859 176.300 -0.003 0.000 1.160 1001 D CA 2.212 56.209 54.000 -0.006 0.000 0.877 1001 D CB 0.434 41.231 40.800 -0.006 0.000 1.150 1001 D HN 1.989 nan 8.370 nan 0.000 0.494 1002 G N 2.741 111.542 108.800 0.001 0.000 2.155 1002 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.257 1002 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.257 1002 G C 0.444 175.350 174.900 0.009 0.000 0.983 1002 G CA 0.248 45.351 45.100 0.005 0.000 0.676 1002 G HN 0.551 nan 8.290 nan 0.000 0.528 1003 R N -0.590 119.914 120.500 0.007 0.000 2.867 1003 R HA 0.788 5.126 4.340 -0.003 0.000 0.268 1003 R C -0.150 176.161 176.300 0.019 0.000 1.014 1003 R CA -0.032 56.074 56.100 0.011 0.000 0.946 1003 R CB 2.147 32.442 30.300 -0.009 0.000 1.208 1003 R HN 0.583 nan 8.270 nan 0.000 0.477 1004 S N 0.516 116.238 115.700 0.038 0.000 2.643 1004 S HA 0.749 5.217 4.470 -0.003 0.000 0.270 1004 S C -1.455 173.201 174.600 0.094 0.000 1.166 1004 S CA -1.013 57.219 58.200 0.053 0.000 0.815 1004 S CB 1.346 64.581 63.200 0.058 0.000 1.139 1004 S HN 0.457 nan 8.310 nan 0.000 0.472 1005 L N -1.729 119.559 121.223 0.110 0.000 2.409 1005 L HA 0.858 5.196 4.340 -0.003 0.000 0.255 1005 L C -1.459 175.482 176.870 0.118 0.000 1.027 1005 L CA -1.044 53.899 54.840 0.172 0.000 0.834 1005 L CB 0.989 43.211 42.059 0.272 0.000 1.426 1005 L HN 0.803 nan 8.230 nan 0.000 0.411 1006 I N 1.236 121.881 120.570 0.123 0.000 2.433 1006 I HA 0.573 4.742 4.170 -0.003 0.000 0.292 1006 I C -0.439 175.724 176.117 0.077 0.000 1.001 1006 I CA -0.747 60.581 61.300 0.047 0.000 1.119 1006 I CB 1.693 39.710 38.000 0.029 0.000 1.289 1006 I HN 0.503 nan 8.210 nan 0.000 0.438 1007 K N 5.396 125.804 120.400 0.013 0.000 2.267 1007 K HA 0.641 4.959 4.320 -0.003 0.000 0.246 1007 K C -1.200 175.397 176.600 -0.006 0.000 0.954 1007 K CA -0.655 55.728 56.287 0.161 0.000 0.824 1007 K CB 2.323 34.993 32.500 0.282 0.000 1.167 1007 K HN 0.312 nan 8.250 nan 0.000 0.431 1008 F N 0.720 120.763 119.950 0.155 0.000 2.520 1008 F HA 0.323 4.843 4.527 -0.011 0.000 0.322 1008 F C 0.411 176.084 175.800 -0.212 0.000 1.103 1008 F CA -0.917 57.097 58.000 0.024 0.000 0.926 1008 F CB 1.834 40.819 39.000 -0.025 0.000 1.154 1008 F HN 0.373 nan 8.300 nan 0.000 0.453 1009 N N 2.528 121.055 118.700 -0.289 0.000 2.399 1009 N HA 0.198 4.936 4.740 -0.003 0.000 0.284 1009 N C -1.447 173.961 175.510 -0.170 0.000 1.025 1009 N CA -0.738 51.995 53.050 -0.530 0.000 0.885 1009 N CB 1.382 39.017 38.487 -1.419 0.000 1.339 1009 N HN 0.549 nan 8.380 nan 0.000 0.487 1010 K N 3.384 123.730 120.400 -0.089 0.000 2.264 1010 K HA 0.239 4.557 4.320 -0.003 0.000 0.277 1010 K C 0.407 176.986 176.600 -0.034 0.000 1.067 1010 K CA -0.250 56.030 56.287 -0.012 0.000 0.900 1010 K CB 0.597 33.095 32.500 -0.003 0.000 1.124 1010 K HN 0.558 nan 8.250 nan 0.000 0.469 1011 K N 1.009 121.399 120.400 -0.018 0.000 2.098 1011 K HA -0.022 4.297 4.320 -0.003 0.000 0.203 1011 K C 0.733 177.328 176.600 -0.009 0.000 1.051 1011 K CA 1.085 57.357 56.287 -0.025 0.000 0.957 1011 K CB 0.259 32.740 32.500 -0.032 0.000 0.738 1011 K HN 0.748 nan 8.250 nan 0.000 0.447 1012 T N -3.129 111.429 114.554 0.006 0.000 2.843 1012 T HA 0.599 4.947 4.350 -0.003 0.000 0.302 1012 T C 0.344 175.055 174.700 0.018 0.000 1.232 1012 T CA -0.305 61.800 62.100 0.008 0.000 1.009 1012 T CB 2.144 71.017 68.868 0.009 0.000 1.254 1012 T HN 0.367 nan 8.240 nan 0.000 0.504 1013 G N 1.106 109.912 108.800 0.010 0.000 2.488 1013 G HA2 0.042 4.001 3.960 -0.003 0.000 0.237 1013 G HA3 0.042 4.001 3.960 -0.003 0.000 0.237 1013 G C -0.046 174.853 174.900 -0.001 0.000 1.209 1013 G CA 0.038 45.145 45.100 0.011 0.000 0.929 1013 G HN 1.865 nan 8.290 nan 0.000 0.578 1014 S N -0.393 115.306 115.700 -0.002 0.000 2.442 1014 S HA 0.612 5.080 4.470 -0.003 0.000 0.297 1014 S C 1.478 176.061 174.600 -0.028 0.000 1.131 1014 S CA 0.802 58.991 58.200 -0.018 0.000 1.092 1014 S CB 1.269 64.455 63.200 -0.022 0.000 0.998 1014 S HN 0.968 nan 8.310 nan 0.000 0.478 1015 T N 4.937 119.470 114.554 -0.035 0.000 2.821 1015 T HA -0.026 4.322 4.350 -0.003 0.000 0.267 1015 T C 2.488 177.147 174.700 -0.068 0.000 1.046 1015 T CA 1.835 63.906 62.100 -0.048 0.000 1.139 1015 T CB -0.447 68.395 68.868 -0.043 0.000 0.871 1015 T HN 0.773 nan 8.240 nan 0.000 0.454 1016 K N 1.381 121.746 120.400 -0.059 0.000 2.032 1016 K HA -0.152 4.167 4.320 -0.003 0.000 0.209 1016 K C 2.461 179.016 176.600 -0.076 0.000 1.048 1016 K CA 2.142 58.390 56.287 -0.065 0.000 0.927 1016 K CB -1.763 30.706 32.500 -0.051 0.000 0.712 1016 K HN 0.443 nan 8.250 nan 0.000 0.441 1017 T N 0.971 115.488 114.554 -0.063 0.000 2.708 1017 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 1017 T C 1.924 176.566 174.700 -0.096 0.000 1.037 1017 T CA 1.328 63.391 62.100 -0.061 0.000 1.146 1017 T CB -0.307 68.540 68.868 -0.036 0.000 0.865 1017 T HN 0.278 nan 8.240 nan 0.000 0.435 1018 L N 1.186 122.340 121.223 -0.115 0.000 2.083 1018 L HA -0.053 4.285 4.340 -0.003 0.000 0.209 1018 L C 2.469 179.160 176.870 -0.298 0.000 1.083 1018 L CA 1.841 56.565 54.840 -0.194 0.000 0.752 1018 L CB -1.341 40.647 42.059 -0.118 0.000 0.899 1018 L HN 0.203 nan 8.230 nan 0.000 0.433 1019 T N -0.167 114.244 114.554 -0.238 0.000 2.788 1019 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 1019 T C 2.111 176.663 174.700 -0.247 0.000 1.044 1019 T CA 1.885 63.819 62.100 -0.278 0.000 1.139 1019 T CB -0.366 68.395 68.868 -0.179 0.000 0.867 1019 T HN 0.546 nan 8.240 nan 0.000 0.454 1020 K N 1.295 121.599 120.400 -0.160 0.000 2.063 1020 K HA -0.005 4.313 4.320 -0.003 0.000 0.208 1020 K C 2.133 178.666 176.600 -0.111 0.000 1.048 1020 K CA 1.661 57.891 56.287 -0.094 0.000 0.928 1020 K CB -1.338 31.141 32.500 -0.035 0.000 0.713 1020 K HN 0.324 nan 8.250 nan 0.000 0.442 1021 L N 0.447 121.551 121.223 -0.199 0.000 2.017 1021 L HA 0.034 4.372 4.340 -0.003 0.000 0.208 1021 L C 2.770 179.436 176.870 -0.340 0.000 1.073 1021 L CA 2.386 57.011 54.840 -0.358 0.000 0.745 1021 L CB -0.911 40.860 42.059 -0.480 0.000 0.894 1021 L HN 0.418 nan 8.230 nan 0.000 0.432 1022 A N -1.568 120.935 122.820 -0.528 0.000 1.883 1022 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 1022 A C 2.282 179.713 177.584 -0.255 0.000 1.186 1022 A CA 2.472 54.109 52.037 -0.666 0.000 0.624 1022 A CB -1.312 16.950 19.000 -1.229 0.000 0.822 1022 A HN 0.529 nan 8.150 nan 0.000 0.444 1023 T N -0.049 114.383 114.554 -0.203 0.000 2.746 1023 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 1023 T C 1.814 176.511 174.700 -0.005 0.000 1.039 1023 T CA 1.510 63.558 62.100 -0.086 0.000 1.142 1023 T CB -0.234 68.592 68.868 -0.071 0.000 0.866 1023 T HN 0.497 nan 8.240 nan 0.000 0.444 1024 E N 0.756 120.966 120.200 0.017 0.000 2.106 1024 E HA -0.000 4.348 4.350 -0.003 0.000 0.192 1024 E C 2.267 178.995 176.600 0.214 0.000 0.984 1024 E CA 0.681 57.173 56.400 0.152 0.000 0.806 1024 E CB -0.331 29.483 29.700 0.190 0.000 0.750 1024 E HN 0.522 nan 8.360 nan 0.000 0.458 1025 I N 1.107 121.768 120.570 0.152 0.000 2.179 1025 I HA -0.311 3.858 4.170 -0.003 0.000 0.242 1025 I C 2.868 179.058 176.117 0.121 0.000 1.088 1025 I CA 1.216 62.628 61.300 0.187 0.000 1.357 1025 I CB -0.262 37.864 38.000 0.211 0.000 1.051 1025 I HN 0.116 nan 8.210 nan 0.000 0.409 1026 Q N 1.337 121.188 119.800 0.085 0.000 2.061 1026 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 1026 Q C 2.320 178.350 176.000 0.049 0.000 0.984 1026 Q CA 1.959 57.797 55.803 0.059 0.000 0.846 1026 Q CB -0.106 28.647 28.738 0.024 0.000 0.902 1026 Q HN 0.502 nan 8.270 nan 0.000 0.421 1027 I N 0.564 121.166 120.570 0.054 0.000 2.163 1027 I HA -0.312 3.856 4.170 -0.003 0.000 0.243 1027 I C 2.185 178.324 176.117 0.037 0.000 1.085 1027 I CA 0.884 62.213 61.300 0.048 0.000 1.347 1027 I CB -0.337 37.702 38.000 0.064 0.000 1.044 1027 I HN 0.358 nan 8.210 nan 0.000 0.408 1028 I N 0.146 120.740 120.570 0.041 0.000 2.226 1028 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 1028 I C 2.538 178.653 176.117 -0.003 0.000 1.100 1028 I CA 1.564 62.858 61.300 -0.009 0.000 1.374 1028 I CB -0.884 37.080 38.000 -0.059 0.000 1.057 1028 I HN 0.231 nan 8.210 nan 0.000 0.413 1029 L N 0.813 122.050 121.223 0.024 0.000 2.046 1029 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 1029 L C 2.679 179.562 176.870 0.021 0.000 1.077 1029 L CA 1.940 56.796 54.840 0.026 0.000 0.747 1029 L CB -1.157 40.931 42.059 0.048 0.000 0.896 1029 L HN 0.415 nan 8.230 nan 0.000 0.432 1030 Q N -0.365 119.449 119.800 0.023 0.000 2.119 1030 Q HA -0.181 4.157 4.340 -0.003 0.000 0.201 1030 Q C 1.947 177.953 176.000 0.009 0.000 0.972 1030 Q CA 1.651 57.466 55.803 0.019 0.000 0.847 1030 Q CB -0.465 28.286 28.738 0.021 0.000 0.903 1030 Q HN 0.333 nan 8.270 nan 0.000 0.433 1031 K N 0.055 120.457 120.400 0.003 0.000 2.211 1031 K HA -0.083 4.235 4.320 -0.003 0.000 0.203 1031 K C 1.575 178.168 176.600 -0.012 0.000 1.050 1031 K CA 1.198 57.481 56.287 -0.006 0.000 0.945 1031 K CB 0.114 32.606 32.500 -0.015 0.000 0.732 1031 K HN 0.270 nan 8.250 nan 0.000 0.451 1032 E N -0.462 119.731 120.200 -0.012 0.000 2.489 1032 E HA 0.012 4.360 4.350 -0.003 0.000 0.193 1032 E C 0.944 177.541 176.600 -0.005 0.000 1.057 1032 E CA 0.501 56.892 56.400 -0.015 0.000 0.866 1032 E CB 0.589 30.276 29.700 -0.021 0.000 0.916 1032 E HN 0.463 nan 8.360 nan 0.000 0.500 1033 G N 1.353 110.155 108.800 0.003 0.000 2.147 1033 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.244 1033 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.244 1033 G C 0.894 175.802 174.900 0.014 0.000 1.005 1033 G CA 0.549 45.653 45.100 0.008 0.000 0.713 1033 G HN 0.340 nan 8.290 nan 0.000 0.515 1034 V N -2.866 117.059 119.914 0.019 0.000 3.427 1034 V HA 0.711 4.829 4.120 -0.003 0.000 0.305 1034 V C 0.908 177.026 176.094 0.041 0.000 1.412 1034 V CA 0.091 62.407 62.300 0.027 0.000 1.086 1034 V CB 0.430 32.267 31.823 0.025 0.000 0.964 1034 V HN 0.457 nan 8.190 nan 0.000 0.439 1035 L N 1.843 123.091 121.223 0.042 0.000 2.371 1035 L HA 0.595 4.933 4.340 -0.003 0.000 0.272 1035 L C 0.154 177.062 176.870 0.063 0.000 1.124 1035 L CA 0.526 55.400 54.840 0.058 0.000 0.816 1035 L CB 1.051 43.140 42.059 0.050 0.000 1.129 1035 L HN 0.308 nan 8.230 nan 0.000 0.448 1036 D N 0.000 120.455 120.400 0.091 0.000 6.856 1036 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 1036 D CA 0.000 54.052 54.000 0.087 0.000 0.868 1036 D CB 0.000 40.861 40.800 0.102 0.000 0.688 1036 D HN 0.000 nan 8.370 nan 0.000 0.683