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 3f59_1_D DATA FIRST_RESID 909 DATA SEQUENCE NATGFLVSFM VDARGGSMRG SRHNGLRVVI PPRTCAAPTR ITCRLVKPQK DATA SEQUENCE LSTPPPLAEE EGLASRIIAL GPTGAQFLSP VIVEIPHFAS HXXXXRELVV DATA SEQUENCE LRSENGSVWK EHRSXXGESY LDQILNGMDE ELGSLEELEK KRVCRIITTD DATA SEQUENCE FPLYFVIMSR 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 909 N HA 0.000 nan 4.740 nan 0.000 0.220 909 N C 0.000 175.518 175.510 0.013 0.000 1.280 909 N CA 0.000 53.055 53.050 0.008 0.000 0.885 909 N CB 0.000 38.493 38.487 0.011 0.000 1.341 910 A N 0.531 123.355 122.820 0.008 0.000 2.344 910 A HA 0.649 4.969 4.320 0.000 0.000 0.307 910 A C 1.186 178.783 177.584 0.022 0.000 1.151 910 A CA 0.257 52.302 52.037 0.013 0.000 0.842 910 A CB 0.432 19.432 19.000 -0.001 0.000 1.350 910 A HN 0.717 nan 8.150 nan 0.000 0.459 911 T N -3.211 111.374 114.554 0.052 0.000 3.067 911 T HA 0.356 4.706 4.350 0.000 0.000 0.261 911 T C 1.442 176.146 174.700 0.007 0.000 1.110 911 T CA 1.415 63.581 62.100 0.110 0.000 1.113 911 T CB -0.118 68.881 68.868 0.218 0.000 0.917 911 T HN 2.521 nan 8.240 nan 0.000 0.499 912 G N 0.634 109.360 108.800 -0.123 0.000 2.225 912 G HA2 -0.179 3.781 3.960 0.000 0.000 0.254 912 G HA3 -0.179 3.781 3.960 0.000 0.000 0.254 912 G C -0.109 174.472 174.900 -0.531 0.000 0.988 912 G CA 0.100 44.971 45.100 -0.381 0.000 0.625 912 G HN 0.569 nan 8.290 nan 0.000 0.527 913 F N -0.409 119.562 119.950 0.035 0.000 2.538 913 F HA 0.698 5.225 4.527 0.000 0.000 0.325 913 F C 1.463 177.287 175.800 0.040 0.000 1.066 913 F CA -1.027 56.997 58.000 0.040 0.000 0.946 913 F CB 1.357 40.386 39.000 0.048 0.000 1.199 913 F HN -0.106 nan 8.300 nan 0.000 0.473 914 L N 1.269 122.636 121.223 0.240 0.000 2.109 914 L HA 0.075 4.415 4.340 0.000 0.000 0.207 914 L C 0.098 177.058 176.870 0.150 0.000 1.086 914 L CA 0.571 55.498 54.840 0.144 0.000 0.760 914 L CB -0.255 41.865 42.059 0.102 0.000 0.910 914 L HN 0.475 nan 8.230 nan 0.000 0.437 915 V N -4.986 115.045 119.914 0.196 0.000 3.087 915 V HA 0.733 4.853 4.120 0.000 0.000 0.306 915 V C -0.860 175.345 176.094 0.185 0.000 1.187 915 V CA -0.687 61.731 62.300 0.196 0.000 0.999 915 V CB 1.943 33.891 31.823 0.209 0.000 1.049 915 V HN -0.056 nan 8.190 nan 0.000 0.431 916 S N 3.381 119.217 115.700 0.225 0.000 2.599 916 S HA 0.809 5.279 4.470 0.000 0.000 0.269 916 S C -1.201 173.527 174.600 0.214 0.000 1.135 916 S CA -0.434 57.790 58.200 0.041 0.000 1.027 916 S CB 0.504 63.628 63.200 -0.126 0.000 1.129 916 S HN 2.029 nan 8.310 nan 0.000 0.458 917 F N 1.928 121.840 119.950 -0.063 0.000 2.668 917 F HA 0.761 5.288 4.527 0.000 0.000 0.309 917 F C -0.961 174.829 175.800 -0.017 0.000 1.117 917 F CA -1.358 56.626 58.000 -0.027 0.000 0.951 917 F CB 1.033 40.027 39.000 -0.010 0.000 1.323 917 F HN 0.257 nan 8.300 nan 0.000 0.451 918 M N 2.985 122.621 119.600 0.060 0.000 2.277 918 M HA 0.651 5.131 4.480 0.000 0.000 0.350 918 M C -0.778 175.561 176.300 0.065 0.000 1.180 918 M CA -0.831 54.460 55.300 -0.016 0.000 1.103 918 M CB 1.539 34.150 32.600 0.019 0.000 1.577 918 M HN 0.686 nan 8.290 nan 0.000 0.459 919 V N 2.638 122.556 119.914 0.007 0.000 3.114 919 V HA 0.670 4.790 4.120 0.000 0.000 0.308 919 V C -1.430 174.688 176.094 0.041 0.000 1.168 919 V CA -0.378 61.963 62.300 0.068 0.000 1.015 919 V CB 2.757 34.629 31.823 0.082 0.000 1.050 919 V HN 1.055 nan 8.190 nan 0.000 0.433 920 D N 2.611 123.042 120.400 0.052 0.000 3.158 920 D HA 0.511 5.151 4.640 0.000 0.000 0.314 920 D C 0.864 177.189 176.300 0.041 0.000 1.308 920 D CA 0.218 54.240 54.000 0.037 0.000 1.001 920 D CB 0.959 41.775 40.800 0.026 0.000 1.389 920 D HN 0.664 nan 8.370 nan 0.000 0.595 921 A N -0.612 122.227 122.820 0.031 0.000 2.084 921 A HA -0.170 4.150 4.320 0.000 0.000 0.221 921 A C 1.972 179.573 177.584 0.028 0.000 1.161 921 A CA 1.475 53.529 52.037 0.028 0.000 0.653 921 A CB -0.817 18.194 19.000 0.019 0.000 0.802 921 A HN 0.450 nan 8.150 nan 0.000 0.457 922 R N -1.130 119.388 120.500 0.030 0.000 2.189 922 R HA 0.242 4.582 4.340 0.000 0.000 0.218 922 R C 1.196 177.516 176.300 0.034 0.000 1.074 922 R CA 0.406 56.523 56.100 0.028 0.000 0.991 922 R CB -0.380 29.936 30.300 0.028 0.000 0.883 922 R HN 0.690 nan 8.270 nan 0.000 0.457 923 G N -0.618 108.210 108.800 0.047 0.000 2.829 923 G HA2 0.081 4.041 3.960 0.000 0.000 0.628 923 G HA3 0.081 4.041 3.960 0.000 0.000 0.628 923 G C -0.181 174.767 174.900 0.080 0.000 1.412 923 G CA -0.700 44.434 45.100 0.057 0.000 0.864 923 G HN 0.601 nan 8.290 nan 0.000 0.544 924 G N -1.698 107.166 108.800 0.106 0.000 2.349 924 G HA2 0.934 4.894 3.960 0.000 0.000 0.294 924 G HA3 0.934 4.894 3.960 0.000 0.000 0.294 924 G C -0.491 174.457 174.900 0.080 0.000 1.380 924 G CA 0.941 46.101 45.100 0.100 0.000 0.811 924 G HN 2.800 nan 8.290 nan 0.000 0.519 925 S N -1.419 114.185 115.700 -0.161 0.000 2.567 925 S HA 0.816 5.286 4.470 0.000 0.000 0.270 925 S C -1.018 173.149 174.600 -0.723 0.000 1.152 925 S CA -0.549 57.439 58.200 -0.354 0.000 0.835 925 S CB 1.955 65.066 63.200 -0.149 0.000 1.115 925 S HN 1.354 nan 8.310 nan 0.000 0.459 926 M N 1.310 120.452 119.600 -0.763 0.000 2.421 926 M HA 0.526 5.006 4.480 0.000 0.000 0.287 926 M C -1.561 174.592 176.300 -0.245 0.000 1.183 926 M CA -0.419 54.540 55.300 -0.569 0.000 0.916 926 M CB 2.296 34.397 32.600 -0.831 0.000 1.701 926 M HN 0.905 nan 8.290 nan 0.000 0.470 927 R N 1.126 121.532 120.500 -0.156 0.000 2.536 927 R HA 0.661 5.001 4.340 0.000 0.000 0.279 927 R C 0.297 176.564 176.300 -0.055 0.000 1.001 927 R CA -0.673 55.376 56.100 -0.084 0.000 1.027 927 R CB 1.385 31.643 30.300 -0.070 0.000 1.096 927 R HN 0.853 nan 8.270 nan 0.000 0.502 928 G N -0.229 108.550 108.800 -0.035 0.000 2.606 928 G HA2 0.010 3.970 3.960 0.000 0.000 0.252 928 G HA3 0.010 3.970 3.960 0.000 0.000 0.252 928 G C 0.952 175.828 174.900 -0.040 0.000 1.206 928 G CA -0.338 44.748 45.100 -0.022 0.000 0.861 928 G HN 0.673 nan 8.290 nan 0.000 0.561 929 S N -0.005 115.678 115.700 -0.030 0.000 2.423 929 S HA -0.026 4.444 4.470 0.000 0.000 0.231 929 S C 1.181 175.744 174.600 -0.061 0.000 1.014 929 S CA 0.315 58.497 58.200 -0.030 0.000 0.965 929 S CB -0.071 63.123 63.200 -0.010 0.000 0.785 929 S HN 0.548 nan 8.310 nan 0.000 0.495 930 R N 2.196 122.620 120.500 -0.127 0.000 2.491 930 R HA 0.240 4.580 4.340 0.000 0.000 0.283 930 R C -0.041 176.066 176.300 -0.322 0.000 1.072 930 R CA -0.246 55.677 56.100 -0.295 0.000 1.048 930 R CB 0.039 30.058 30.300 -0.468 0.000 0.983 930 R HN 0.681 nan 8.270 nan 0.000 0.450 931 H N 1.547 120.616 119.070 -0.001 0.000 3.190 931 H HA -0.160 4.396 4.556 0.000 0.000 0.308 931 H C -0.068 175.252 175.328 -0.014 0.000 0.972 931 H CA -0.092 55.952 56.048 -0.008 0.000 1.349 931 H CB 0.019 29.777 29.762 -0.006 0.000 1.267 931 H HN 0.544 nan 8.280 nan 0.000 0.584 932 N N 1.427 120.175 118.700 0.080 0.000 2.702 932 N HA -0.175 4.565 4.740 0.000 0.000 0.261 932 N C 0.548 176.039 175.510 -0.031 0.000 0.965 932 N CA 1.291 54.362 53.050 0.035 0.000 0.795 932 N CB -0.874 37.657 38.487 0.072 0.000 0.909 932 N HN 0.932 nan 8.380 nan 0.000 0.546 933 G N -0.619 108.132 108.800 -0.083 0.000 2.606 933 G HA2 0.542 4.502 3.960 0.000 0.000 0.262 933 G HA3 0.542 4.502 3.960 0.000 0.000 0.262 933 G C 0.074 174.933 174.900 -0.068 0.000 1.394 933 G CA -0.716 44.315 45.100 -0.114 0.000 1.044 933 G HN 0.304 nan 8.290 nan 0.000 0.553 934 L N 0.194 121.383 121.223 -0.057 0.000 2.453 934 L HA 0.444 4.784 4.340 0.000 0.000 0.272 934 L C 0.580 177.432 176.870 -0.030 0.000 1.182 934 L CA 0.091 54.910 54.840 -0.034 0.000 0.858 934 L CB 0.497 42.550 42.059 -0.010 0.000 1.120 934 L HN 0.500 nan 8.230 nan 0.000 0.474 935 R N 3.979 124.463 120.500 -0.027 0.000 2.538 935 R HA 0.591 4.931 4.340 0.000 0.000 0.292 935 R C -2.074 174.224 176.300 -0.003 0.000 1.008 935 R CA -0.698 55.385 56.100 -0.028 0.000 0.896 935 R CB 1.727 32.003 30.300 -0.039 0.000 1.187 935 R HN 0.490 nan 8.270 nan 0.000 0.440 936 V N 5.082 125.014 119.914 0.031 0.000 2.357 936 V HA 0.353 4.473 4.120 0.000 0.000 0.284 936 V C -0.371 175.779 176.094 0.093 0.000 1.018 936 V CA -0.727 61.638 62.300 0.109 0.000 0.841 936 V CB 1.685 33.669 31.823 0.268 0.000 0.991 936 V HN 0.479 nan 8.190 nan 0.000 0.437 937 V N 6.319 126.264 119.914 0.053 0.000 2.328 937 V HA 0.443 4.563 4.120 0.000 0.000 0.278 937 V C -0.089 176.011 176.094 0.011 0.000 1.021 937 V CA -0.419 61.895 62.300 0.025 0.000 0.838 937 V CB 1.528 33.346 31.823 -0.008 0.000 0.999 937 V HN 0.605 nan 8.190 nan 0.000 0.447 938 I N 7.227 127.822 120.570 0.041 0.000 2.307 938 I HA 0.373 4.543 4.170 0.000 0.000 0.287 938 I C -2.369 173.734 176.117 -0.024 0.000 1.054 938 I CA -2.316 58.958 61.300 -0.042 0.000 1.218 938 I CB 1.227 39.237 38.000 0.017 0.000 1.398 938 I HN 0.344 nan 8.210 nan 0.000 0.475 939 P HA 0.193 nan 4.420 nan 0.000 0.272 939 P C -2.483 174.815 177.300 -0.004 0.000 1.240 939 P CA -1.187 61.901 63.100 -0.020 0.000 0.791 939 P CB -0.191 31.495 31.700 -0.024 0.000 0.978 940 P HA 0.022 nan 4.420 nan 0.000 0.264 940 P C -0.001 177.308 177.300 0.015 0.000 1.183 940 P CA 0.553 63.662 63.100 0.015 0.000 0.763 940 P CB 0.048 31.756 31.700 0.013 0.000 0.807 941 R N -0.324 120.190 120.500 0.022 0.000 3.878 941 R HA -0.166 4.174 4.340 0.000 0.000 0.330 941 R C 0.915 177.236 176.300 0.034 0.000 1.186 941 R CA 1.291 57.406 56.100 0.025 0.000 0.885 941 R CB -2.952 27.358 30.300 0.017 0.000 1.377 941 R HN 0.667 nan 8.270 nan 0.000 0.523 942 T N -4.376 110.204 114.554 0.043 0.000 3.054 942 T HA 0.114 4.464 4.350 0.000 0.000 0.259 942 T C 0.948 175.756 174.700 0.178 0.000 1.092 942 T CA 0.376 62.524 62.100 0.080 0.000 1.121 942 T CB 0.463 69.331 68.868 -0.001 0.000 0.912 942 T HN 0.340 nan 8.240 nan 0.000 0.489 943 C N 2.216 121.598 119.300 0.136 0.000 2.271 943 C HA 0.834 5.294 4.460 0.000 0.000 0.323 943 C C 1.949 176.968 174.990 0.047 0.000 1.245 943 C CA -0.624 58.472 59.018 0.132 0.000 1.548 943 C CB -0.319 27.503 27.740 0.138 0.000 2.214 943 C HN 0.651 nan 8.230 nan 0.000 0.477 944 A N 3.905 126.732 122.820 0.012 0.000 1.933 944 A HA 0.366 4.686 4.320 0.000 0.000 0.218 944 A C 1.101 178.680 177.584 -0.009 0.000 1.175 944 A CA 1.799 53.832 52.037 -0.007 0.000 0.628 944 A CB -0.094 18.889 19.000 -0.028 0.000 0.814 944 A HN 1.222 nan 8.150 nan 0.000 0.444 945 A N -1.798 121.012 122.820 -0.016 0.000 2.527 945 A HA 0.668 4.988 4.320 0.000 0.000 0.293 945 A C -3.058 174.518 177.584 -0.013 0.000 1.117 945 A CA -1.864 50.164 52.037 -0.016 0.000 0.723 945 A CB 0.370 19.353 19.000 -0.028 0.000 1.313 945 A HN 0.004 nan 8.150 nan 0.000 0.411 946 P HA 0.234 nan 4.420 nan 0.000 0.261 946 P C -0.587 176.697 177.300 -0.026 0.000 1.183 946 P CA 0.870 63.964 63.100 -0.011 0.000 0.761 946 P CB 0.418 32.112 31.700 -0.009 0.000 0.785 947 T N 3.254 117.789 114.554 -0.031 0.000 2.916 947 T HA 0.368 4.718 4.350 0.000 0.000 0.298 947 T C -0.363 174.281 174.700 -0.092 0.000 1.031 947 T CA -0.810 61.259 62.100 -0.052 0.000 0.993 947 T CB 1.505 70.356 68.868 -0.028 0.000 1.045 947 T HN 0.254 nan 8.240 nan 0.000 0.454 948 R N 3.327 123.763 120.500 -0.107 0.000 2.248 948 R HA 0.346 4.686 4.340 0.000 0.000 0.328 948 R C -0.482 175.685 176.300 -0.221 0.000 1.067 948 R CA -0.435 55.561 56.100 -0.173 0.000 0.924 948 R CB 0.089 30.300 30.300 -0.148 0.000 1.013 948 R HN 0.461 nan 8.270 nan 0.000 0.454 949 I N 5.001 125.318 120.570 -0.422 0.000 2.331 949 I HA 0.217 4.387 4.170 0.000 0.000 0.292 949 I C 0.474 176.331 176.117 -0.433 0.000 0.998 949 I CA -0.129 60.911 61.300 -0.433 0.000 1.267 949 I CB 1.189 38.697 38.000 -0.820 0.000 1.386 949 I HN 0.746 nan 8.210 nan 0.000 0.476 950 T N 2.585 116.992 114.554 -0.244 0.000 2.896 950 T HA 0.598 4.948 4.350 0.000 0.000 0.297 950 T C -0.926 173.727 174.700 -0.080 0.000 1.108 950 T CA -0.715 61.212 62.100 -0.287 0.000 1.004 950 T CB 2.066 70.521 68.868 -0.688 0.000 1.159 950 T HN 0.663 nan 8.240 nan 0.000 0.499 951 C N 1.890 121.233 119.300 0.072 0.000 2.551 951 C HA 0.815 5.275 4.460 0.000 0.000 0.332 951 C C -0.550 174.616 174.990 0.293 0.000 1.139 951 C CA -0.553 58.546 59.018 0.135 0.000 1.328 951 C CB 0.747 28.533 27.740 0.077 0.000 1.903 951 C HN 1.186 nan 8.230 nan 0.000 0.459 952 R N 4.900 125.552 120.500 0.253 0.000 2.562 952 R HA 0.716 5.056 4.340 0.000 0.000 0.298 952 R C -1.277 175.094 176.300 0.119 0.000 0.961 952 R CA -0.635 55.581 56.100 0.194 0.000 0.881 952 R CB 1.112 31.519 30.300 0.178 0.000 1.159 952 R HN 0.827 nan 8.270 nan 0.000 0.450 953 L N 4.266 125.532 121.223 0.071 0.000 2.331 953 L HA 0.326 4.666 4.340 0.000 0.000 0.278 953 L C -0.599 176.302 176.870 0.050 0.000 1.106 953 L CA -0.632 54.245 54.840 0.061 0.000 0.824 953 L CB 1.589 43.674 42.059 0.044 0.000 1.142 953 L HN 0.382 nan 8.230 nan 0.000 0.443 954 V N 3.993 123.937 119.914 0.050 0.000 2.417 954 V HA 0.270 4.390 4.120 0.000 0.000 0.291 954 V C 0.056 176.142 176.094 -0.014 0.000 1.024 954 V CA -1.014 61.294 62.300 0.014 0.000 0.861 954 V CB 1.567 33.366 31.823 -0.039 0.000 0.985 954 V HN 0.628 nan 8.190 nan 0.000 0.436 955 K N 5.638 126.030 120.400 -0.013 0.000 2.339 955 K HA 0.234 4.554 4.320 0.000 0.000 0.286 955 K C -1.685 174.892 176.600 -0.039 0.000 1.050 955 K CA -1.415 54.863 56.287 -0.015 0.000 0.956 955 K CB 1.305 33.800 32.500 -0.008 0.000 0.990 955 K HN 0.347 nan 8.250 nan 0.000 0.475 956 P HA -0.221 nan 4.420 nan 0.000 0.217 956 P C 0.699 177.974 177.300 -0.041 0.000 1.151 956 P CA 1.307 64.370 63.100 -0.061 0.000 0.849 956 P CB 0.296 31.965 31.700 -0.052 0.000 0.787 957 Q N -0.238 119.546 119.800 -0.026 0.000 2.135 957 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 957 Q C 1.819 177.817 176.000 -0.004 0.000 0.981 957 Q CA 1.575 57.369 55.803 -0.014 0.000 0.856 957 Q CB -0.718 28.013 28.738 -0.011 0.000 0.902 957 Q HN 0.338 nan 8.270 nan 0.000 0.425 958 K N -0.240 120.157 120.400 -0.005 0.000 2.432 958 K HA 0.064 4.384 4.320 0.000 0.000 0.196 958 K C -0.084 176.534 176.600 0.029 0.000 1.038 958 K CA 0.081 56.375 56.287 0.012 0.000 0.986 958 K CB 0.064 32.572 32.500 0.015 0.000 0.782 958 K HN 0.176 nan 8.250 nan 0.000 0.485 959 L N 1.671 122.903 121.223 0.014 0.000 2.380 959 L HA 0.012 4.352 4.340 0.000 0.000 0.273 959 L C 1.548 178.466 176.870 0.080 0.000 1.138 959 L CA -0.351 54.523 54.840 0.057 0.000 0.832 959 L CB 1.250 43.336 42.059 0.045 0.000 1.124 959 L HN 0.117 nan 8.230 nan 0.000 0.454 960 S N -0.189 115.579 115.700 0.113 0.000 2.470 960 S HA -0.030 4.440 4.470 0.000 0.000 0.225 960 S C 0.788 175.452 174.600 0.106 0.000 1.006 960 S CA 0.453 58.708 58.200 0.093 0.000 0.934 960 S CB -0.169 63.083 63.200 0.086 0.000 0.778 960 S HN 0.779 nan 8.310 nan 0.000 0.517 961 T N 0.463 115.116 114.554 0.166 0.000 3.089 961 T HA 0.547 4.897 4.350 0.000 0.000 0.340 961 T C -3.271 171.613 174.700 0.307 0.000 1.008 961 T CA -1.761 60.456 62.100 0.196 0.000 1.096 961 T CB 1.968 70.960 68.868 0.205 0.000 1.024 961 T HN 0.016 nan 8.240 nan 0.000 0.477 962 P HA 0.444 nan 4.420 nan 0.000 0.276 962 P C -2.816 174.269 177.300 -0.359 0.000 1.261 962 P CA -1.924 61.145 63.100 -0.052 0.000 0.800 962 P CB -0.524 31.108 31.700 -0.113 0.000 1.066 963 P HA 0.107 nan 4.420 nan 0.000 0.261 963 P C -2.110 174.952 177.300 -0.396 0.000 1.183 963 P CA -0.542 61.914 63.100 -1.073 0.000 0.761 963 P CB -1.264 29.795 31.700 -1.068 0.000 0.785 964 P HA 0.171 nan 4.420 nan 0.000 0.271 964 P C -0.865 176.388 177.300 -0.078 0.000 1.216 964 P CA 0.362 63.413 63.100 -0.081 0.000 0.771 964 P CB 0.724 32.424 31.700 -0.001 0.000 0.864 965 L N 2.005 123.192 121.223 -0.060 0.000 2.385 965 L HA 0.625 4.965 4.340 0.000 0.000 0.273 965 L C 0.680 177.537 176.870 -0.023 0.000 0.990 965 L CA -1.055 53.758 54.840 -0.045 0.000 0.821 965 L CB 2.003 44.029 42.059 -0.054 0.000 1.279 965 L HN 0.374 nan 8.230 nan 0.000 0.412 966 A N 2.187 125.000 122.820 -0.012 0.000 2.251 966 A HA 0.241 4.561 4.320 0.000 0.000 0.278 966 A C 1.225 178.805 177.584 -0.005 0.000 1.206 966 A CA 0.145 52.179 52.037 -0.005 0.000 0.822 966 A CB 0.251 19.252 19.000 0.001 0.000 1.187 966 A HN 0.944 nan 8.150 nan 0.000 0.504 967 E N -0.175 120.023 120.200 -0.002 0.000 2.021 967 E HA -0.206 4.144 4.350 0.000 0.000 0.200 967 E C -0.024 176.576 176.600 -0.000 0.000 1.015 967 E CA 1.512 57.911 56.400 -0.002 0.000 0.824 967 E CB -0.315 29.385 29.700 0.000 0.000 0.762 967 E HN 0.538 nan 8.360 nan 0.000 0.454 968 E N 1.549 121.750 120.200 0.002 0.000 2.338 968 E HA 0.225 4.575 4.350 0.000 0.000 0.231 968 E C -0.757 175.846 176.600 0.006 0.000 1.231 968 E CA 0.114 56.518 56.400 0.005 0.000 1.490 968 E CB 0.201 29.905 29.700 0.007 0.000 1.360 968 E HN 0.389 nan 8.360 nan 0.000 0.435 969 E N -0.262 119.939 120.200 0.002 0.000 2.244 969 E HA 0.724 5.074 4.350 0.000 0.000 0.266 969 E C -0.023 176.577 176.600 -0.000 0.000 0.914 969 E CA -0.880 55.519 56.400 -0.000 0.000 0.794 969 E CB 2.149 31.844 29.700 -0.008 0.000 1.210 969 E HN 0.161 nan 8.360 nan 0.000 0.414 970 G N 0.997 109.801 108.800 0.007 0.000 2.677 970 G HA2 0.421 4.381 3.960 0.000 0.000 0.291 970 G HA3 0.421 4.381 3.960 0.000 0.000 0.291 970 G C -1.182 173.734 174.900 0.027 0.000 1.435 970 G CA -0.890 44.221 45.100 0.018 0.000 0.826 970 G HN 0.322 nan 8.290 nan 0.000 0.491 971 L N 0.706 121.957 121.223 0.046 0.000 2.416 971 L HA 0.409 4.749 4.340 0.000 0.000 0.272 971 L C 1.317 178.295 176.870 0.180 0.000 1.161 971 L CA -0.162 54.719 54.840 0.068 0.000 0.845 971 L CB 1.538 43.641 42.059 0.074 0.000 1.119 971 L HN 0.723 nan 8.230 nan 0.000 0.464 972 A N 2.025 124.863 122.820 0.030 0.000 2.431 972 A HA 0.314 4.634 4.320 0.000 0.000 0.239 972 A C 0.519 177.744 177.584 -0.599 0.000 1.230 972 A CA 0.373 52.382 52.037 -0.046 0.000 0.928 972 A CB 0.233 19.195 19.000 -0.063 0.000 1.006 972 A HN 0.710 nan 8.150 nan 0.000 0.520 973 S N -1.052 114.234 115.700 -0.690 0.000 2.625 973 S HA 0.656 5.127 4.470 0.000 0.000 0.271 973 S C -0.781 173.549 174.600 -0.449 0.000 1.161 973 S CA -0.935 56.701 58.200 -0.941 0.000 0.820 973 S CB 1.000 63.977 63.200 -0.371 0.000 1.137 973 S HN 0.157 nan 8.310 nan 0.000 0.470 974 R N 0.654 121.027 120.500 -0.212 0.000 2.784 974 R HA 0.355 4.695 4.340 0.000 0.000 0.266 974 R C -0.024 176.293 176.300 0.028 0.000 1.044 974 R CA -0.200 55.936 56.100 0.060 0.000 1.151 974 R CB -0.288 30.069 30.300 0.095 0.000 1.037 974 R HN 0.722 nan 8.270 nan 0.000 0.478 975 I N 4.175 124.776 120.570 0.052 0.000 2.395 975 I HA 0.222 4.392 4.170 0.000 0.000 0.289 975 I C 0.855 177.040 176.117 0.113 0.000 1.023 975 I CA -0.384 60.961 61.300 0.074 0.000 1.350 975 I CB 0.460 38.456 38.000 -0.005 0.000 1.409 975 I HN 0.434 nan 8.210 nan 0.000 0.507 976 I N 2.966 123.646 120.570 0.183 0.000 2.474 976 I HA 0.769 4.939 4.170 0.000 0.000 0.294 976 I C -0.235 176.034 176.117 0.253 0.000 1.005 976 I CA -0.724 60.685 61.300 0.181 0.000 1.113 976 I CB 2.009 40.086 38.000 0.129 0.000 1.289 976 I HN 0.548 nan 8.210 nan 0.000 0.436 977 A N 7.643 130.595 122.820 0.221 0.000 2.273 977 A HA 0.665 4.985 4.320 0.000 0.000 0.320 977 A C -0.434 177.172 177.584 0.036 0.000 1.358 977 A CA -0.527 51.613 52.037 0.172 0.000 0.910 977 A CB 0.220 19.353 19.000 0.221 0.000 1.159 977 A HN 0.795 nan 8.150 nan 0.000 0.526 978 L N 2.824 123.976 121.223 -0.119 0.000 2.319 978 L HA 0.494 4.834 4.340 0.000 0.000 0.280 978 L C 1.014 177.713 176.870 -0.284 0.000 1.099 978 L CA -0.028 54.560 54.840 -0.420 0.000 0.828 978 L CB 1.263 42.651 42.059 -1.118 0.000 1.150 978 L HN 0.740 nan 8.230 nan 0.000 0.442 979 G N 3.393 112.125 108.800 -0.113 0.000 2.432 979 G HA2 0.669 4.629 3.960 0.000 0.000 0.331 979 G HA3 0.669 4.629 3.960 0.000 0.000 0.331 979 G C -2.846 172.192 174.900 0.230 0.000 1.170 979 G CA -1.414 43.728 45.100 0.069 0.000 0.943 979 G HN 0.291 nan 8.290 nan 0.000 0.483 980 P HA 0.227 nan 4.420 nan 0.000 0.275 980 P C 0.208 177.595 177.300 0.145 0.000 1.227 980 P CA -0.180 62.977 63.100 0.095 0.000 0.781 980 P CB 0.751 32.455 31.700 0.007 0.000 0.906 981 T N 2.444 117.034 114.554 0.060 0.000 2.867 981 T HA 0.341 4.691 4.350 0.000 0.000 0.297 981 T C 1.419 176.118 174.700 -0.001 0.000 0.989 981 T CA 1.457 63.572 62.100 0.025 0.000 1.159 981 T CB -0.435 68.397 68.868 -0.061 0.000 0.928 981 T HN 0.819 nan 8.240 nan 0.000 0.538 982 G N 2.259 111.068 108.800 0.015 0.000 2.176 982 G HA2 -0.098 3.862 3.960 0.000 0.000 0.253 982 G HA3 -0.098 3.862 3.960 0.000 0.000 0.253 982 G C 0.319 175.146 174.900 -0.121 0.000 0.979 982 G CA -0.166 44.904 45.100 -0.050 0.000 0.641 982 G HN 1.219 nan 8.290 nan 0.000 0.530 983 A N 0.472 123.188 122.820 -0.173 0.000 2.548 983 A HA 0.487 4.807 4.320 0.000 0.000 0.247 983 A C 0.657 177.865 177.584 -0.627 0.000 1.067 983 A CA 0.638 52.377 52.037 -0.497 0.000 0.757 983 A CB 0.236 18.764 19.000 -0.788 0.000 0.996 983 A HN 0.380 nan 8.150 nan 0.000 0.504 984 Q N 1.905 121.387 119.800 -0.530 0.000 2.303 984 Q HA 0.452 4.792 4.340 0.000 0.000 0.257 984 Q C -1.149 174.527 176.000 -0.540 0.000 0.941 984 Q CA 0.182 55.747 55.803 -0.396 0.000 0.931 984 Q CB 1.104 29.721 28.738 -0.202 0.000 1.215 984 Q HN 0.601 nan 8.270 nan 0.000 0.437 985 F N 1.134 120.988 119.950 -0.159 0.000 2.399 985 F HA 0.227 4.754 4.527 0.000 0.000 0.328 985 F C 1.501 177.250 175.800 -0.085 0.000 1.084 985 F CA -0.673 57.244 58.000 -0.139 0.000 1.053 985 F CB 0.809 39.708 39.000 -0.169 0.000 1.209 985 F HN 0.405 nan 8.300 nan 0.000 0.502 986 L N 0.348 121.646 121.223 0.125 0.000 2.376 986 L HA 0.041 4.381 4.340 0.000 0.000 0.219 986 L C 0.745 177.643 176.870 0.047 0.000 1.133 986 L CA 0.918 55.789 54.840 0.051 0.000 0.816 986 L CB -0.321 41.758 42.059 0.033 0.000 0.933 986 L HN 0.540 nan 8.230 nan 0.000 0.449 987 S N -2.495 113.246 115.700 0.069 0.000 2.638 987 S HA 0.514 4.984 4.470 0.000 0.000 0.274 987 S C -2.629 171.990 174.600 0.032 0.000 1.157 987 S CA -1.214 57.006 58.200 0.032 0.000 0.826 987 S CB 1.808 65.017 63.200 0.014 0.000 1.139 987 S HN -0.309 nan 8.310 nan 0.000 0.474 988 P HA 0.257 nan 4.420 nan 0.000 0.271 988 P C -0.892 176.368 177.300 -0.066 0.000 1.216 988 P CA -0.337 62.766 63.100 0.004 0.000 0.776 988 P CB 0.509 32.223 31.700 0.022 0.000 0.881 989 V N 0.860 120.696 119.914 -0.130 0.000 3.096 989 V HA 0.663 4.783 4.120 0.000 0.000 0.319 989 V C -0.408 175.650 176.094 -0.060 0.000 1.103 989 V CA -0.957 61.224 62.300 -0.197 0.000 1.016 989 V CB 1.661 33.169 31.823 -0.525 0.000 1.090 989 V HN 0.234 nan 8.190 nan 0.000 0.449 990 I N 1.363 121.909 120.570 -0.040 0.000 2.465 990 I HA 0.646 4.816 4.170 0.000 0.000 0.291 990 I C -0.870 175.242 176.117 -0.008 0.000 1.014 990 I CA -0.705 60.587 61.300 -0.014 0.000 1.093 990 I CB 2.130 40.123 38.000 -0.013 0.000 1.267 990 I HN 0.458 nan 8.210 nan 0.000 0.431 991 V N 5.239 125.127 119.914 -0.044 0.000 2.531 991 V HA 0.397 4.517 4.120 0.000 0.000 0.301 991 V C -0.454 175.584 176.094 -0.092 0.000 1.034 991 V CA -0.659 61.601 62.300 -0.068 0.000 0.865 991 V CB 1.858 33.606 31.823 -0.126 0.000 0.995 991 V HN 0.666 nan 8.190 nan 0.000 0.424 992 E N 4.294 124.457 120.200 -0.062 0.000 2.129 992 E HA 0.563 4.913 4.350 0.000 0.000 0.268 992 E C -1.027 175.538 176.600 -0.059 0.000 0.900 992 E CA -0.367 55.999 56.400 -0.057 0.000 0.755 992 E CB 2.647 32.324 29.700 -0.037 0.000 1.117 992 E HN 0.592 nan 8.360 nan 0.000 0.410 993 I N 4.704 125.235 120.570 -0.066 0.000 2.474 993 I HA 0.414 4.584 4.170 0.000 0.000 0.294 993 I C -2.477 173.607 176.117 -0.056 0.000 1.005 993 I CA -2.810 58.451 61.300 -0.064 0.000 1.113 993 I CB 1.923 39.875 38.000 -0.080 0.000 1.289 993 I HN 0.325 nan 8.210 nan 0.000 0.436 994 P HA 0.211 nan 4.420 nan 0.000 0.275 994 P C -1.661 175.566 177.300 -0.121 0.000 1.228 994 P CA 0.206 63.250 63.100 -0.093 0.000 0.786 994 P CB 0.603 32.262 31.700 -0.068 0.000 0.927 995 H N 0.077 119.066 119.070 -0.135 0.000 2.573 995 H HA 0.593 5.149 4.556 0.000 0.000 0.351 995 H C -0.532 174.726 175.328 -0.117 0.000 1.163 995 H CA -1.014 54.888 56.048 -0.243 0.000 1.205 995 H CB 0.130 29.796 29.762 -0.161 0.000 1.605 995 H HN 0.049 nan 8.280 nan 0.000 0.525 996 F N 1.020 121.087 119.950 0.195 0.000 2.496 996 F HA 0.394 4.921 4.527 0.000 0.000 0.344 996 F C 1.209 177.094 175.800 0.141 0.000 1.155 996 F CA -0.233 57.837 58.000 0.116 0.000 1.302 996 F CB 0.136 39.203 39.000 0.111 0.000 1.159 996 F HN 0.848 nan 8.300 nan 0.000 0.595 997 A N 1.426 124.380 122.820 0.222 0.000 2.425 997 A HA 0.442 4.762 4.320 0.000 0.000 0.249 997 A C 0.166 177.725 177.584 -0.043 0.000 1.084 997 A CA -0.255 51.809 52.037 0.045 0.000 0.781 997 A CB -0.246 18.704 19.000 -0.083 0.000 1.019 997 A HN 0.809 nan 8.150 nan 0.000 0.490 998 S N 2.629 118.295 115.700 -0.057 0.000 2.525 998 S HA 0.503 4.973 4.470 0.000 0.000 0.278 998 S C -0.060 174.423 174.600 -0.196 0.000 1.234 998 S CA -0.594 57.578 58.200 -0.046 0.000 1.058 998 S CB 0.385 63.594 63.200 0.016 0.000 0.983 998 S HN 0.712 nan 8.310 nan 0.000 0.495 1005 E N 4.882 125.067 120.200 -0.024 0.000 2.289 1005 E HA 0.238 4.588 4.350 0.000 0.000 0.278 1005 E C -0.677 175.896 176.600 -0.046 0.000 1.032 1005 E CA -0.385 55.997 56.400 -0.029 0.000 0.854 1005 E CB 0.735 30.428 29.700 -0.012 0.000 1.046 1005 E HN 0.458 nan 8.360 nan 0.000 0.409 1006 L N 4.831 126.010 121.223 -0.073 0.000 2.292 1006 L HA 0.394 4.734 4.340 0.000 0.000 0.284 1006 L C -0.658 176.188 176.870 -0.040 0.000 1.065 1006 L CA -0.857 53.927 54.840 -0.094 0.000 0.806 1006 L CB 1.419 43.363 42.059 -0.190 0.000 1.175 1006 L HN 0.389 nan 8.230 nan 0.000 0.431 1007 V N 3.831 123.738 119.914 -0.012 0.000 2.656 1007 V HA 0.338 4.458 4.120 0.000 0.000 0.307 1007 V C 0.033 176.167 176.094 0.067 0.000 1.051 1007 V CA -0.763 61.557 62.300 0.033 0.000 0.893 1007 V CB 2.438 34.288 31.823 0.045 0.000 0.999 1007 V HN 0.392 nan 8.190 nan 0.000 0.426 1008 V N 6.106 126.087 119.914 0.112 0.000 2.488 1008 V HA 0.383 4.503 4.120 0.000 0.000 0.277 1008 V C 0.011 176.266 176.094 0.268 0.000 1.046 1008 V CA -0.092 62.317 62.300 0.181 0.000 0.986 1008 V CB 0.977 32.926 31.823 0.210 0.000 0.989 1008 V HN 0.588 nan 8.190 nan 0.000 0.475 1009 L N 6.249 127.662 121.223 0.317 0.000 2.333 1009 L HA 0.789 5.129 4.340 0.000 0.000 0.269 1009 L C 0.028 177.173 176.870 0.457 0.000 1.010 1009 L CA -0.816 54.249 54.840 0.376 0.000 0.818 1009 L CB 2.033 44.313 42.059 0.369 0.000 1.306 1009 L HN 0.744 nan 8.230 nan 0.000 0.430 1010 R N 0.447 121.134 120.500 0.311 0.000 2.837 1010 R HA 0.758 5.098 4.340 0.000 0.000 0.271 1010 R C -1.269 174.933 176.300 -0.163 0.000 0.993 1010 R CA -0.724 55.369 56.100 -0.011 0.000 0.931 1010 R CB 2.036 32.172 30.300 -0.273 0.000 1.206 1010 R HN 0.469 nan 8.270 nan 0.000 0.474 1011 S N 0.073 115.484 115.700 -0.482 0.000 2.647 1011 S HA 0.169 4.639 4.470 0.000 0.000 0.300 1011 S C 0.209 174.508 174.600 -0.502 0.000 1.129 1011 S CA -0.668 57.118 58.200 -0.690 0.000 1.029 1011 S CB 1.613 63.933 63.200 -1.466 0.000 1.007 1011 S HN 0.703 nan 8.310 nan 0.000 0.484 1012 E N 3.407 123.392 120.200 -0.358 0.000 2.110 1012 E HA -0.094 4.256 4.350 0.000 0.000 0.193 1012 E C 0.666 177.086 176.600 -0.299 0.000 0.988 1012 E CA 1.377 57.611 56.400 -0.278 0.000 0.804 1012 E CB -0.104 29.487 29.700 -0.182 0.000 0.745 1012 E HN 0.871 nan 8.360 nan 0.000 0.458 1013 N N -2.704 115.812 118.700 -0.307 0.000 2.193 1013 N HA 0.214 4.954 4.740 0.000 0.000 0.236 1013 N C 0.817 176.178 175.510 -0.248 0.000 1.347 1013 N CA 0.544 53.430 53.050 -0.274 0.000 0.812 1013 N CB 0.964 39.347 38.487 -0.173 0.000 1.297 1013 N HN 0.100 nan 8.380 nan 0.000 0.499 1014 G N 0.080 108.693 108.800 -0.311 0.000 2.234 1014 G HA2 -0.374 3.586 3.960 0.000 0.000 0.235 1014 G HA3 -0.374 3.586 3.960 0.000 0.000 0.235 1014 G C 1.183 176.025 174.900 -0.097 0.000 0.997 1014 G CA 0.670 45.704 45.100 -0.111 0.000 0.623 1014 G HN 0.816 nan 8.290 nan 0.000 0.514 1015 S N -0.947 114.676 115.700 -0.128 0.000 2.425 1015 S HA 0.528 4.998 4.470 0.000 0.000 0.225 1015 S C 0.769 175.354 174.600 -0.025 0.000 1.024 1015 S CA 1.165 59.346 58.200 -0.033 0.000 0.951 1015 S CB 0.472 63.654 63.200 -0.030 0.000 0.796 1015 S HN 1.121 nan 8.310 nan 0.000 0.498 1016 V N 0.997 120.811 119.914 -0.167 0.000 2.709 1016 V HA 0.505 4.626 4.120 0.000 0.000 0.308 1016 V C -1.680 174.265 176.094 -0.248 0.000 1.062 1016 V CA -1.016 61.241 62.300 -0.072 0.000 0.901 1016 V CB 1.579 33.383 31.823 -0.033 0.000 1.003 1016 V HN 0.531 nan 8.190 nan 0.000 0.425 1017 W N 3.561 124.887 121.300 0.042 0.000 2.475 1017 W HA 0.738 5.398 4.660 0.000 0.000 0.317 1017 W C 0.035 176.583 176.519 0.048 0.000 1.046 1017 W CA -0.562 56.813 57.345 0.049 0.000 1.215 1017 W CB 1.512 31.004 29.460 0.054 0.000 1.335 1017 W HN 0.253 nan 8.180 nan 0.000 0.471 1018 K N 1.724 122.261 120.400 0.228 0.000 2.435 1018 K HA 0.289 4.609 4.320 0.000 0.000 0.251 1018 K C -0.893 175.825 176.600 0.196 0.000 0.954 1018 K CA -1.299 55.087 56.287 0.165 0.000 0.820 1018 K CB 2.812 35.369 32.500 0.094 0.000 1.292 1018 K HN 0.513 nan 8.250 nan 0.000 0.436 1019 E N 1.610 121.907 120.200 0.162 0.000 2.360 1019 E HA -0.033 4.317 4.350 0.000 0.000 0.269 1019 E C -1.023 175.697 176.600 0.199 0.000 1.022 1019 E CA -0.011 56.493 56.400 0.173 0.000 0.887 1019 E CB 0.472 30.241 29.700 0.114 0.000 0.990 1019 E HN 0.399 nan 8.360 nan 0.000 0.426 1020 H N 4.093 123.263 119.070 0.167 0.000 2.467 1020 H HA 0.287 4.844 4.556 0.000 0.000 0.326 1020 H C 0.357 175.765 175.328 0.134 0.000 1.094 1020 H CA -0.428 55.733 56.048 0.187 0.000 1.253 1020 H CB 0.844 30.808 29.762 0.336 0.000 1.439 1020 H HN 0.489 nan 8.280 nan 0.000 0.479 1021 R N 2.467 122.721 120.500 -0.411 0.000 2.086 1021 R HA 0.199 4.539 4.340 0.000 0.000 0.194 1021 R C -0.120 176.023 176.300 -0.262 0.000 1.312 1021 R CA 0.861 56.831 56.100 -0.217 0.000 1.145 1021 R CB -0.325 29.907 30.300 -0.114 0.000 1.050 1021 R HN 0.887 nan 8.270 nan 0.000 0.479 1026 E N 1.551 121.804 120.200 0.087 0.000 2.204 1026 E HA -0.031 4.319 4.350 0.000 0.000 0.194 1026 E C 2.571 179.179 176.600 0.013 0.000 0.989 1026 E CA 1.314 57.742 56.400 0.047 0.000 0.824 1026 E CB -0.140 29.574 29.700 0.024 0.000 0.756 1026 E HN 0.317 nan 8.360 nan 0.000 0.477 1027 S N 0.113 115.800 115.700 -0.022 0.000 2.447 1027 S HA -0.097 4.374 4.470 0.000 0.000 0.233 1027 S C 1.009 175.429 174.600 -0.300 0.000 1.006 1027 S CA 0.659 58.740 58.200 -0.198 0.000 0.957 1027 S CB -0.170 62.829 63.200 -0.336 0.000 0.773 1027 S HN 0.315 nan 8.310 nan 0.000 0.507 1028 Y N 0.685 120.987 120.300 0.005 0.000 2.681 1028 Y HA 0.432 4.982 4.550 0.000 0.000 0.267 1028 Y C 1.349 177.251 175.900 0.004 0.000 1.166 1028 Y CA -0.609 57.493 58.100 0.005 0.000 1.209 1028 Y CB -0.366 38.098 38.460 0.007 0.000 1.161 1028 Y HN 0.108 nan 8.280 nan 0.000 0.534 1029 L N -0.323 120.959 121.223 0.098 0.000 1.989 1029 L HA -0.275 4.065 4.340 0.000 0.000 0.211 1029 L C 1.759 178.660 176.870 0.053 0.000 1.071 1029 L CA 1.623 56.502 54.840 0.064 0.000 0.749 1029 L CB -0.212 41.866 42.059 0.032 0.000 0.890 1029 L HN 0.232 nan 8.230 nan 0.000 0.431 1030 D N -0.487 119.935 120.400 0.038 0.000 2.116 1030 D HA -0.238 4.402 4.640 0.000 0.000 0.193 1030 D C 2.261 178.589 176.300 0.047 0.000 0.998 1030 D CA 1.292 55.310 54.000 0.031 0.000 0.836 1030 D CB -0.190 40.620 40.800 0.017 0.000 0.951 1030 D HN 0.314 nan 8.370 nan 0.000 0.449 1031 Q N 0.011 119.860 119.800 0.081 0.000 2.084 1031 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 1031 Q C 2.409 178.451 176.000 0.070 0.000 0.978 1031 Q CA 0.739 56.600 55.803 0.097 0.000 0.844 1031 Q CB -0.181 28.670 28.738 0.188 0.000 0.898 1031 Q HN 0.374 nan 8.270 nan 0.000 0.426 1032 I N -0.042 120.573 120.570 0.075 0.000 2.286 1032 I HA -0.258 3.912 4.170 0.000 0.000 0.248 1032 I C 1.777 177.906 176.117 0.021 0.000 1.115 1032 I CA 0.957 62.282 61.300 0.041 0.000 1.392 1032 I CB -0.170 37.859 38.000 0.047 0.000 1.065 1032 I HN 0.199 nan 8.210 nan 0.000 0.418 1033 L N 0.329 121.566 121.223 0.023 0.000 2.362 1033 L HA -0.121 4.219 4.340 0.000 0.000 0.219 1033 L C 0.478 177.354 176.870 0.010 0.000 1.134 1033 L CA 0.416 55.262 54.840 0.011 0.000 0.807 1033 L CB -0.538 41.527 42.059 0.011 0.000 0.927 1033 L HN 0.371 nan 8.230 nan 0.000 0.447 1034 N N 0.740 119.450 118.700 0.016 0.000 2.725 1034 N HA -0.203 4.537 4.740 0.000 0.000 0.251 1034 N C 0.955 176.472 175.510 0.011 0.000 1.031 1034 N CA 1.035 54.093 53.050 0.014 0.000 0.720 1034 N CB -1.407 37.087 38.487 0.011 0.000 0.930 1034 N HN 0.577 nan 8.380 nan 0.000 0.543 1035 G N -0.834 107.973 108.800 0.011 0.000 2.153 1035 G HA2 -0.379 3.581 3.960 0.000 0.000 0.252 1035 G HA3 -0.379 3.581 3.960 0.000 0.000 0.252 1035 G C 0.280 175.183 174.900 0.006 0.000 0.994 1035 G CA 0.596 45.702 45.100 0.009 0.000 0.698 1035 G HN 0.555 nan 8.290 nan 0.000 0.521 1036 M N 0.606 120.209 119.600 0.005 0.000 2.245 1036 M HA 0.278 4.758 4.480 0.000 0.000 0.344 1036 M C 0.567 176.866 176.300 -0.001 0.000 1.170 1036 M CA 0.203 55.504 55.300 0.002 0.000 1.135 1036 M CB 0.381 32.981 32.600 0.000 0.000 1.574 1036 M HN 0.102 nan 8.290 nan 0.000 0.452 1037 D N 3.908 124.306 120.400 -0.003 0.000 2.845 1037 D HA 0.116 4.756 4.640 0.000 0.000 0.235 1037 D C -1.108 175.185 176.300 -0.011 0.000 1.158 1037 D CA 0.291 54.287 54.000 -0.006 0.000 0.990 1037 D CB 0.197 40.993 40.800 -0.006 0.000 1.094 1037 D HN 0.370 nan 8.370 nan 0.000 0.486 1038 E N 0.941 121.134 120.200 -0.011 0.000 2.340 1038 E HA 0.257 4.607 4.350 0.000 0.000 0.273 1038 E C -0.462 176.130 176.600 -0.012 0.000 0.891 1038 E CA -0.724 55.667 56.400 -0.016 0.000 0.757 1038 E CB 1.653 31.341 29.700 -0.019 0.000 1.231 1038 E HN 0.252 nan 8.360 nan 0.000 0.439 1039 E N 1.866 122.058 120.200 -0.014 0.000 2.231 1039 E HA 0.460 4.810 4.350 0.000 0.000 0.277 1039 E C -0.286 176.307 176.600 -0.011 0.000 0.999 1039 E CA -0.586 55.807 56.400 -0.011 0.000 0.827 1039 E CB 1.523 31.216 29.700 -0.011 0.000 1.101 1039 E HN 0.319 nan 8.360 nan 0.000 0.393 1040 L N 1.343 122.562 121.223 -0.008 0.000 2.333 1040 L HA 0.469 4.809 4.340 0.000 0.000 0.280 1040 L C 0.800 177.667 176.870 -0.005 0.000 1.004 1040 L CA -1.004 53.832 54.840 -0.006 0.000 0.820 1040 L CB 1.938 43.995 42.059 -0.002 0.000 1.247 1040 L HN 0.499 nan 8.230 nan 0.000 0.416 1041 G N 1.173 109.970 108.800 -0.005 0.000 2.572 1041 G HA2 0.333 4.293 3.960 0.000 0.000 0.261 1041 G HA3 0.333 4.293 3.960 0.000 0.000 0.261 1041 G C 0.287 175.186 174.900 -0.001 0.000 1.197 1041 G CA -0.268 44.829 45.100 -0.004 0.000 0.870 1041 G HN 0.676 nan 8.290 nan 0.000 0.548 1042 S N 0.138 115.837 115.700 -0.001 0.000 2.587 1042 S HA 0.071 4.541 4.470 0.000 0.000 0.260 1042 S C 1.563 176.165 174.600 0.004 0.000 1.353 1042 S CA -0.508 57.693 58.200 0.000 0.000 0.995 1042 S CB 0.719 63.919 63.200 -0.001 0.000 0.912 1042 S HN 0.419 nan 8.310 nan 0.000 0.568 1043 L N 0.584 121.811 121.223 0.006 0.000 2.131 1043 L HA -0.095 4.245 4.340 0.000 0.000 0.210 1043 L C 2.688 179.566 176.870 0.014 0.000 1.092 1043 L CA 1.486 56.333 54.840 0.011 0.000 0.759 1043 L CB -0.693 41.372 42.059 0.011 0.000 0.903 1043 L HN 0.717 nan 8.230 nan 0.000 0.435 1044 E N 0.188 120.394 120.200 0.010 0.000 2.072 1044 E HA -0.214 4.136 4.350 0.000 0.000 0.191 1044 E C 2.074 178.681 176.600 0.011 0.000 0.985 1044 E CA 1.135 57.541 56.400 0.010 0.000 0.801 1044 E CB -0.070 29.633 29.700 0.006 0.000 0.750 1044 E HN 0.441 nan 8.360 nan 0.000 0.452 1045 E N 0.008 120.211 120.200 0.007 0.000 2.106 1045 E HA -0.159 4.191 4.350 0.000 0.000 0.192 1045 E C 1.787 178.391 176.600 0.006 0.000 0.984 1045 E CA 0.528 56.930 56.400 0.004 0.000 0.806 1045 E CB -0.006 29.694 29.700 0.000 0.000 0.750 1045 E HN 0.074 nan 8.360 nan 0.000 0.458 1046 L N 1.282 122.511 121.223 0.010 0.000 2.017 1046 L HA -0.190 4.150 4.340 0.000 0.000 0.208 1046 L C 2.149 179.037 176.870 0.029 0.000 1.073 1046 L CA 1.685 56.534 54.840 0.014 0.000 0.745 1046 L CB -0.454 41.616 42.059 0.018 0.000 0.894 1046 L HN 0.102 nan 8.230 nan 0.000 0.432 1047 E N -0.432 119.795 120.200 0.044 0.000 2.065 1047 E HA -0.310 4.040 4.350 0.000 0.000 0.201 1047 E C 2.190 178.819 176.600 0.049 0.000 1.016 1047 E CA 1.737 58.181 56.400 0.073 0.000 0.818 1047 E CB -0.056 29.676 29.700 0.053 0.000 0.749 1047 E HN 0.439 nan 8.360 nan 0.000 0.453 1048 K N 0.468 120.880 120.400 0.021 0.000 2.063 1048 K HA -0.156 4.164 4.320 0.000 0.000 0.208 1048 K C 1.893 178.485 176.600 -0.014 0.000 1.048 1048 K CA 1.220 57.510 56.287 0.005 0.000 0.928 1048 K CB -0.056 32.445 32.500 0.001 0.000 0.713 1048 K HN -0.021 nan 8.250 nan 0.000 0.442 1049 K N 0.592 120.980 120.400 -0.019 0.000 2.525 1049 K HA 0.080 4.400 4.320 0.000 0.000 0.192 1049 K C -0.358 176.188 176.600 -0.090 0.000 1.029 1049 K CA 0.047 56.313 56.287 -0.035 0.000 1.029 1049 K CB 0.152 32.640 32.500 -0.020 0.000 0.814 1049 K HN 0.104 nan 8.250 nan 0.000 0.503 1050 R N 0.208 120.626 120.500 -0.138 0.000 3.264 1050 R HA -0.155 4.185 4.340 0.000 0.000 0.251 1050 R C -1.108 174.947 176.300 -0.409 0.000 0.971 1050 R CA 0.220 56.051 56.100 -0.448 0.000 0.658 1050 R CB -2.234 27.718 30.300 -0.580 0.000 1.095 1050 R HN -0.026 nan 8.270 nan 0.000 0.443 1051 V N 0.540 120.394 119.914 -0.098 0.000 2.604 1051 V HA 0.358 4.478 4.120 0.000 0.000 0.305 1051 V C 0.482 176.623 176.094 0.079 0.000 1.043 1051 V CA -0.703 61.587 62.300 -0.017 0.000 0.888 1051 V CB 2.411 34.219 31.823 -0.026 0.000 0.995 1051 V HN 0.349 nan 8.190 nan 0.000 0.429 1052 C N 4.277 123.618 119.300 0.069 0.000 2.355 1052 C HA 0.586 5.046 4.460 0.000 0.000 0.332 1052 C C 0.413 175.394 174.990 -0.015 0.000 1.255 1052 C CA -0.787 58.255 59.018 0.040 0.000 1.792 1052 C CB 0.902 28.657 27.740 0.025 0.000 2.300 1052 C HN 0.909 nan 8.230 nan 0.000 0.515 1053 R N 3.071 123.563 120.500 -0.013 0.000 2.207 1053 R HA 0.603 4.943 4.340 0.000 0.000 0.334 1053 R C -1.047 175.227 176.300 -0.043 0.000 1.013 1053 R CA -0.263 55.819 56.100 -0.030 0.000 0.858 1053 R CB 0.303 30.599 30.300 -0.008 0.000 1.094 1053 R HN 0.754 nan 8.270 nan 0.000 0.457 1054 I N 6.476 126.979 120.570 -0.111 0.000 2.331 1054 I HA 0.265 4.435 4.170 0.000 0.000 0.292 1054 I C 0.009 176.091 176.117 -0.058 0.000 0.998 1054 I CA -0.558 60.648 61.300 -0.156 0.000 1.267 1054 I CB 1.515 39.198 38.000 -0.529 0.000 1.386 1054 I HN 0.492 nan 8.210 nan 0.000 0.476 1055 I N 5.595 126.210 120.570 0.077 0.000 2.330 1055 I HA 0.345 4.515 4.170 0.000 0.000 0.289 1055 I C 0.062 176.333 176.117 0.257 0.000 1.001 1055 I CA -0.077 61.291 61.300 0.115 0.000 1.193 1055 I CB 1.743 39.803 38.000 0.100 0.000 1.345 1055 I HN 0.523 nan 8.210 nan 0.000 0.461 1056 T N 2.294 116.974 114.554 0.210 0.000 2.916 1056 T HA 0.288 4.638 4.350 0.000 0.000 0.305 1056 T C 0.671 175.505 174.700 0.223 0.000 1.119 1056 T CA -0.390 61.903 62.100 0.322 0.000 1.008 1056 T CB 1.493 70.602 68.868 0.401 0.000 1.129 1056 T HN 0.717 nan 8.240 nan 0.000 0.480 1057 T N -0.020 114.671 114.554 0.229 0.000 3.060 1057 T HA 0.296 4.646 4.350 0.000 0.000 0.249 1057 T C 0.147 175.002 174.700 0.259 0.000 1.079 1057 T CA 0.204 62.423 62.100 0.199 0.000 1.013 1057 T CB -0.213 68.729 68.868 0.123 0.000 0.975 1057 T HN 0.735 nan 8.240 nan 0.000 0.518 1058 D N -0.042 120.517 120.400 0.265 0.000 2.579 1058 D HA 0.400 5.040 4.640 0.000 0.000 0.257 1058 D C -1.577 174.942 176.300 0.365 0.000 1.176 1058 D CA -1.318 52.788 54.000 0.176 0.000 0.914 1058 D CB 0.394 41.235 40.800 0.068 0.000 1.431 1058 D HN -0.062 nan 8.370 nan 0.000 0.454 1059 F N 0.996 121.023 119.950 0.128 0.000 2.347 1059 F HA 0.421 4.948 4.527 0.000 0.000 0.366 1059 F C -2.044 173.697 175.800 -0.100 0.000 1.107 1059 F CA -2.527 55.523 58.000 0.084 0.000 1.058 1059 F CB 1.294 40.361 39.000 0.112 0.000 1.236 1059 F HN 0.003 nan 8.300 nan 0.000 0.456 1060 P HA 0.066 nan 4.420 nan 0.000 0.276 1060 P C 1.088 178.201 177.300 -0.312 0.000 1.261 1060 P CA -0.422 62.511 63.100 -0.278 0.000 0.800 1060 P CB 1.549 32.944 31.700 -0.509 0.000 1.066 1061 L N 0.409 121.388 121.223 -0.407 0.000 2.012 1061 L HA -0.069 4.271 4.340 0.000 0.000 0.210 1061 L C 0.240 176.746 176.870 -0.607 0.000 1.073 1061 L CA 2.040 56.526 54.840 -0.590 0.000 0.748 1061 L CB -1.037 40.498 42.059 -0.874 0.000 0.891 1061 L HN 0.302 nan 8.230 nan 0.000 0.431 1062 Y N -2.572 117.571 120.300 -0.262 0.000 2.524 1062 Y HA 0.533 5.083 4.550 0.000 0.000 0.347 1062 Y C -0.563 175.215 175.900 -0.203 0.000 1.005 1062 Y CA -1.666 56.356 58.100 -0.130 0.000 1.025 1062 Y CB 1.163 39.630 38.460 0.011 0.000 1.275 1062 Y HN -0.248 nan 8.280 nan 0.000 0.460 1063 F N 1.012 121.109 119.950 0.244 0.000 2.556 1063 F HA 0.812 5.339 4.527 0.000 0.000 0.327 1063 F C -0.351 175.593 175.800 0.241 0.000 1.059 1063 F CA -1.090 57.029 58.000 0.199 0.000 0.953 1063 F CB 2.054 41.087 39.000 0.055 0.000 1.227 1063 F HN 0.276 nan 8.300 nan 0.000 0.478 1064 V N 3.218 123.398 119.914 0.444 0.000 3.147 1064 V HA 0.519 4.639 4.120 0.000 0.000 0.299 1064 V C -1.302 174.872 176.094 0.132 0.000 1.302 1064 V CA -0.792 61.632 62.300 0.208 0.000 1.015 1064 V CB 2.411 34.294 31.823 0.101 0.000 1.086 1064 V HN 0.563 nan 8.190 nan 0.000 0.437 1065 I N 5.523 126.105 120.570 0.020 0.000 2.353 1065 I HA 0.466 4.636 4.170 0.000 0.000 0.293 1065 I C 0.069 176.167 176.117 -0.032 0.000 0.992 1065 I CA -0.105 61.188 61.300 -0.011 0.000 1.268 1065 I CB 1.522 39.482 38.000 -0.067 0.000 1.387 1065 I HN 0.573 nan 8.210 nan 0.000 0.478 1066 M N 5.918 125.510 119.600 -0.012 0.000 2.508 1066 M HA 0.458 4.938 4.480 0.000 0.000 0.327 1066 M C -0.486 175.800 176.300 -0.023 0.000 1.160 1066 M CA -0.377 54.912 55.300 -0.019 0.000 0.980 1066 M CB 1.841 34.435 32.600 -0.009 0.000 1.693 1066 M HN 0.692 nan 8.290 nan 0.000 0.452 1067 S N 4.653 120.344 115.700 -0.015 0.000 2.509 1067 S HA 0.707 5.177 4.470 0.000 0.000 0.297 1067 S C -0.618 173.979 174.600 -0.006 0.000 1.118 1067 S CA -0.897 57.292 58.200 -0.019 0.000 1.074 1067 S CB 2.270 65.463 63.200 -0.011 0.000 1.038 1067 S HN 0.895 nan 8.310 nan 0.000 0.498 1068 R N 0.000 120.496 120.500 -0.007 0.000 2.786 1068 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1068 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1068 R CB 0.000 30.302 30.300 0.003 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535