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_C DATA FIRST_RESID 910 DATA SEQUENCE ATGFLVSFMV DARGGSMRGS RHNGLRVVIP PRTCAAPTRI TCRLVKPQKL DATA SEQUENCE STPPPLAEEE GLASRIIALG PTGAQFLSPV IVEIPHFASH GXXXRELVVL DATA SEQUENCE RSENGSVWKE HRXXXGESYL DQILNGMDEE LGSLEELEKK RVCRIITTDF DATA SEQUENCE PLYFVIMSR 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 910 A HA 0.000 nan 4.320 nan 0.000 0.244 910 A C 0.000 177.613 177.584 0.048 0.000 1.274 910 A CA 0.000 52.056 52.037 0.032 0.000 0.836 910 A CB 0.000 19.015 19.000 0.025 0.000 0.831 911 T N -3.525 111.077 114.554 0.080 0.000 2.942 911 T HA 0.337 4.687 4.350 0.000 0.000 0.265 911 T C 1.906 176.673 174.700 0.111 0.000 1.062 911 T CA 1.827 64.019 62.100 0.152 0.000 1.139 911 T CB -0.095 68.908 68.868 0.225 0.000 0.883 911 T HN 2.196 nan 8.240 nan 0.000 0.468 912 G N 0.580 109.368 108.800 -0.019 0.000 2.179 912 G HA2 -0.167 3.793 3.960 0.000 0.000 0.260 912 G HA3 -0.167 3.793 3.960 0.000 0.000 0.260 912 G C -0.084 174.544 174.900 -0.453 0.000 0.977 912 G CA 0.174 45.124 45.100 -0.249 0.000 0.641 912 G HN 0.590 nan 8.290 nan 0.000 0.533 913 F N -0.865 119.113 119.950 0.048 0.000 2.561 913 F HA 0.670 5.197 4.527 0.000 0.000 0.321 913 F C 1.460 177.295 175.800 0.058 0.000 1.065 913 F CA -1.043 56.990 58.000 0.055 0.000 0.934 913 F CB 1.326 40.363 39.000 0.062 0.000 1.215 913 F HN -0.115 nan 8.300 nan 0.000 0.471 914 L N 1.186 122.559 121.223 0.251 0.000 2.072 914 L HA 0.038 4.378 4.340 0.000 0.000 0.205 914 L C 0.169 177.146 176.870 0.179 0.000 1.079 914 L CA 0.694 55.635 54.840 0.169 0.000 0.752 914 L CB -0.227 41.909 42.059 0.129 0.000 0.906 914 L HN 0.480 nan 8.230 nan 0.000 0.436 915 V N -5.221 114.828 119.914 0.225 0.000 3.114 915 V HA 0.736 4.856 4.120 0.000 0.000 0.308 915 V C -0.820 175.401 176.094 0.212 0.000 1.168 915 V CA -0.697 61.739 62.300 0.227 0.000 1.015 915 V CB 1.961 33.933 31.823 0.248 0.000 1.050 915 V HN -0.061 nan 8.190 nan 0.000 0.433 916 S N 2.758 118.601 115.700 0.238 0.000 2.599 916 S HA 0.826 5.296 4.470 0.000 0.000 0.269 916 S C -1.238 173.486 174.600 0.206 0.000 1.135 916 S CA -0.422 57.798 58.200 0.033 0.000 1.027 916 S CB 0.595 63.693 63.200 -0.170 0.000 1.129 916 S HN 2.039 nan 8.310 nan 0.000 0.458 917 F N 1.893 121.808 119.950 -0.057 0.000 2.693 917 F HA 0.740 5.267 4.527 0.000 0.000 0.309 917 F C -1.159 174.636 175.800 -0.009 0.000 1.129 917 F CA -1.354 56.634 58.000 -0.021 0.000 0.948 917 F CB 0.900 39.901 39.000 0.001 0.000 1.315 917 F HN 0.272 nan 8.300 nan 0.000 0.447 918 M N 3.035 122.678 119.600 0.072 0.000 2.277 918 M HA 0.669 5.149 4.480 0.000 0.000 0.350 918 M C -0.747 175.603 176.300 0.084 0.000 1.180 918 M CA -0.904 54.392 55.300 -0.008 0.000 1.103 918 M CB 1.424 34.039 32.600 0.025 0.000 1.577 918 M HN 0.690 nan 8.290 nan 0.000 0.459 919 V N 3.007 122.931 119.914 0.017 0.000 2.971 919 V HA 0.671 4.791 4.120 0.000 0.000 0.309 919 V C -1.498 174.625 176.094 0.048 0.000 1.130 919 V CA -0.460 61.892 62.300 0.088 0.000 0.964 919 V CB 2.580 34.479 31.823 0.127 0.000 1.029 919 V HN 1.040 nan 8.190 nan 0.000 0.427 920 D N 3.873 124.307 120.400 0.058 0.000 2.898 920 D HA 0.569 5.209 4.640 0.000 0.000 0.266 920 D C 0.979 177.307 176.300 0.046 0.000 1.173 920 D CA 0.190 54.213 54.000 0.038 0.000 1.078 920 D CB 1.058 41.873 40.800 0.025 0.000 1.326 920 D HN 0.671 nan 8.370 nan 0.000 0.622 921 A N -0.723 122.117 122.820 0.033 0.000 2.076 921 A HA -0.172 4.148 4.320 0.000 0.000 0.220 921 A C 1.981 179.586 177.584 0.035 0.000 1.160 921 A CA 1.346 53.402 52.037 0.033 0.000 0.653 921 A CB -0.820 18.193 19.000 0.021 0.000 0.801 921 A HN 0.454 nan 8.150 nan 0.000 0.455 922 R N -1.144 119.378 120.500 0.037 0.000 2.235 922 R HA 0.235 4.575 4.340 0.000 0.000 0.213 922 R C 1.233 177.560 176.300 0.045 0.000 1.059 922 R CA 0.417 56.539 56.100 0.036 0.000 0.997 922 R CB -0.359 29.962 30.300 0.035 0.000 0.884 922 R HN 0.688 nan 8.270 nan 0.000 0.462 923 G N -0.610 108.227 108.800 0.061 0.000 2.828 923 G HA2 0.085 4.045 3.960 0.000 0.000 0.463 923 G HA3 0.085 4.045 3.960 0.000 0.000 0.463 923 G C -0.163 174.796 174.900 0.098 0.000 1.394 923 G CA -0.726 44.419 45.100 0.076 0.000 0.862 923 G HN 0.624 nan 8.290 nan 0.000 0.540 924 G N -1.981 106.890 108.800 0.118 0.000 2.316 924 G HA2 0.829 4.789 3.960 0.000 0.000 0.296 924 G HA3 0.829 4.789 3.960 0.000 0.000 0.296 924 G C -0.512 174.450 174.900 0.102 0.000 1.399 924 G CA 0.904 46.072 45.100 0.114 0.000 0.833 924 G HN 2.779 nan 8.290 nan 0.000 0.565 925 S N -1.202 114.431 115.700 -0.112 0.000 2.596 925 S HA 0.863 5.333 4.470 0.000 0.000 0.270 925 S C -0.853 173.357 174.600 -0.650 0.000 1.155 925 S CA -0.591 57.447 58.200 -0.269 0.000 0.827 925 S CB 2.167 65.299 63.200 -0.113 0.000 1.130 925 S HN 1.387 nan 8.310 nan 0.000 0.467 926 M N 1.063 120.247 119.600 -0.694 0.000 2.470 926 M HA 0.531 5.011 4.480 0.000 0.000 0.285 926 M C -1.703 174.465 176.300 -0.219 0.000 1.213 926 M CA -0.409 54.565 55.300 -0.544 0.000 0.901 926 M CB 2.334 34.423 32.600 -0.852 0.000 1.718 926 M HN 0.909 nan 8.290 nan 0.000 0.469 927 R N 0.902 121.324 120.500 -0.131 0.000 2.668 927 R HA 0.687 5.027 4.340 0.000 0.000 0.279 927 R C 0.183 176.473 176.300 -0.017 0.000 0.976 927 R CA -0.687 55.382 56.100 -0.053 0.000 0.978 927 R CB 1.698 31.975 30.300 -0.039 0.000 1.133 927 R HN 0.858 nan 8.270 nan 0.000 0.484 928 G N -0.272 108.534 108.800 0.011 0.000 2.606 928 G HA2 0.033 3.993 3.960 0.000 0.000 0.252 928 G HA3 0.033 3.993 3.960 0.000 0.000 0.252 928 G C 0.811 175.730 174.900 0.031 0.000 1.206 928 G CA -0.494 44.626 45.100 0.034 0.000 0.861 928 G HN 0.676 nan 8.290 nan 0.000 0.561 929 S N -0.186 115.538 115.700 0.041 0.000 2.474 929 S HA -0.008 4.462 4.470 0.000 0.000 0.235 929 S C 1.088 175.717 174.600 0.048 0.000 0.997 929 S CA 0.269 58.493 58.200 0.040 0.000 0.949 929 S CB -0.039 63.186 63.200 0.040 0.000 0.766 929 S HN 0.556 nan 8.310 nan 0.000 0.517 930 R N 1.244 121.774 120.500 0.051 0.000 2.441 930 R HA 0.335 4.675 4.340 0.000 0.000 0.284 930 R C -0.033 176.318 176.300 0.085 0.000 1.070 930 R CA -0.632 55.507 56.100 0.066 0.000 1.047 930 R CB 0.203 30.535 30.300 0.054 0.000 1.016 930 R HN 0.340 nan 8.270 nan 0.000 0.477 931 H N 2.824 121.895 119.070 0.002 0.000 2.972 931 H HA -0.058 4.499 4.556 0.000 0.000 0.343 931 H C 0.038 175.361 175.328 -0.009 0.000 1.054 931 H CA 0.410 56.456 56.048 -0.004 0.000 1.412 931 H CB 0.375 30.134 29.762 -0.004 0.000 1.385 931 H HN 0.513 nan 8.280 nan 0.000 0.600 932 N N 1.989 120.364 118.700 -0.541 0.000 2.702 932 N HA -0.183 4.557 4.740 0.000 0.000 0.255 932 N C 0.253 175.645 175.510 -0.196 0.000 0.983 932 N CA 1.195 53.999 53.050 -0.411 0.000 0.768 932 N CB -1.021 37.138 38.487 -0.546 0.000 0.918 932 N HN 0.810 nan 8.380 nan 0.000 0.540 933 G N -0.649 108.088 108.800 -0.104 0.000 2.641 933 G HA2 0.560 4.520 3.960 0.000 0.000 0.239 933 G HA3 0.560 4.520 3.960 0.000 0.000 0.239 933 G C 0.122 174.997 174.900 -0.042 0.000 1.402 933 G CA -0.678 44.392 45.100 -0.049 0.000 1.046 933 G HN 0.278 nan 8.290 nan 0.000 0.565 934 L N 0.016 121.230 121.223 -0.014 0.000 2.426 934 L HA 0.501 4.841 4.340 0.000 0.000 0.271 934 L C 0.545 177.410 176.870 -0.009 0.000 1.169 934 L CA -0.036 54.799 54.840 -0.008 0.000 0.836 934 L CB 0.680 42.751 42.059 0.019 0.000 1.112 934 L HN 0.477 nan 8.230 nan 0.000 0.465 935 R N 3.521 124.013 120.500 -0.013 0.000 2.564 935 R HA 0.617 4.957 4.340 0.000 0.000 0.284 935 R C -2.045 174.262 176.300 0.012 0.000 1.031 935 R CA -0.695 55.397 56.100 -0.013 0.000 0.904 935 R CB 1.814 32.096 30.300 -0.031 0.000 1.199 935 R HN 0.493 nan 8.270 nan 0.000 0.443 936 V N 4.738 124.681 119.914 0.049 0.000 2.409 936 V HA 0.422 4.542 4.120 0.000 0.000 0.291 936 V C -0.438 175.724 176.094 0.114 0.000 1.020 936 V CA -0.752 61.625 62.300 0.128 0.000 0.848 936 V CB 1.752 33.754 31.823 0.298 0.000 0.990 936 V HN 0.459 nan 8.190 nan 0.000 0.430 937 V N 6.130 126.090 119.914 0.076 0.000 2.409 937 V HA 0.498 4.618 4.120 0.000 0.000 0.291 937 V C -0.358 175.758 176.094 0.036 0.000 1.020 937 V CA -0.437 61.891 62.300 0.047 0.000 0.848 937 V CB 1.858 33.684 31.823 0.004 0.000 0.990 937 V HN 0.622 nan 8.190 nan 0.000 0.430 938 I N 6.841 127.454 120.570 0.072 0.000 2.428 938 I HA 0.389 4.559 4.170 0.000 0.000 0.279 938 I C -2.488 173.641 176.117 0.020 0.000 1.040 938 I CA -2.441 58.867 61.300 0.013 0.000 1.171 938 I CB 1.350 39.413 38.000 0.105 0.000 1.312 938 I HN 0.367 nan 8.210 nan 0.000 0.470 939 P HA 0.196 nan 4.420 nan 0.000 0.270 939 P C -2.482 174.831 177.300 0.021 0.000 1.223 939 P CA -1.191 61.912 63.100 0.004 0.000 0.785 939 P CB -0.246 31.449 31.700 -0.008 0.000 0.923 940 P HA -0.013 nan 4.420 nan 0.000 0.264 940 P C 0.069 177.387 177.300 0.029 0.000 1.183 940 P CA 0.580 63.697 63.100 0.030 0.000 0.763 940 P CB 0.008 31.722 31.700 0.023 0.000 0.807 941 R N -0.387 120.134 120.500 0.035 0.000 3.878 941 R HA -0.171 4.170 4.340 0.000 0.000 0.330 941 R C 0.913 177.240 176.300 0.045 0.000 1.186 941 R CA 1.315 57.435 56.100 0.034 0.000 0.885 941 R CB -3.026 27.288 30.300 0.023 0.000 1.377 941 R HN 0.674 nan 8.270 nan 0.000 0.523 942 T N -3.973 110.620 114.554 0.065 0.000 3.051 942 T HA 0.125 4.475 4.350 0.000 0.000 0.255 942 T C 0.989 175.806 174.700 0.194 0.000 1.085 942 T CA 0.370 62.538 62.100 0.113 0.000 1.109 942 T CB 0.357 69.261 68.868 0.061 0.000 0.921 942 T HN 0.329 nan 8.240 nan 0.000 0.488 943 C N 2.288 121.675 119.300 0.145 0.000 2.264 943 C HA 0.855 5.315 4.460 0.000 0.000 0.324 943 C C 2.033 177.038 174.990 0.025 0.000 1.267 943 C CA -0.628 58.442 59.018 0.086 0.000 1.618 943 C CB 0.107 27.901 27.740 0.090 0.000 2.278 943 C HN 0.641 nan 8.230 nan 0.000 0.499 944 A N 3.155 125.968 122.820 -0.012 0.000 1.873 944 A HA 0.347 4.667 4.320 0.000 0.000 0.215 944 A C 1.171 178.742 177.584 -0.022 0.000 1.186 944 A CA 1.761 53.786 52.037 -0.020 0.000 0.616 944 A CB -0.164 18.814 19.000 -0.037 0.000 0.823 944 A HN 1.040 nan 8.150 nan 0.000 0.442 945 A N -1.242 121.556 122.820 -0.037 0.000 2.386 945 A HA 0.677 4.997 4.320 0.000 0.000 0.308 945 A C -2.919 174.647 177.584 -0.031 0.000 1.128 945 A CA -2.023 49.994 52.037 -0.034 0.000 0.789 945 A CB 0.340 19.312 19.000 -0.046 0.000 1.325 945 A HN 0.075 nan 8.150 nan 0.000 0.437 946 P HA 0.226 nan 4.420 nan 0.000 0.263 946 P C -0.633 176.642 177.300 -0.042 0.000 1.195 946 P CA 0.834 63.921 63.100 -0.021 0.000 0.762 946 P CB 0.477 32.167 31.700 -0.016 0.000 0.799 947 T N 3.327 117.853 114.554 -0.048 0.000 2.886 947 T HA 0.381 4.731 4.350 0.000 0.000 0.292 947 T C -0.315 174.319 174.700 -0.111 0.000 1.012 947 T CA -0.785 61.269 62.100 -0.077 0.000 0.982 947 T CB 1.440 70.260 68.868 -0.080 0.000 1.018 947 T HN 0.237 nan 8.240 nan 0.000 0.451 948 R N 3.473 123.898 120.500 -0.125 0.000 2.210 948 R HA 0.350 4.690 4.340 0.000 0.000 0.338 948 R C -0.421 175.743 176.300 -0.228 0.000 1.062 948 R CA -0.464 55.524 56.100 -0.187 0.000 0.902 948 R CB -0.006 30.202 30.300 -0.153 0.000 1.050 948 R HN 0.438 nan 8.270 nan 0.000 0.461 949 I N 4.898 125.214 120.570 -0.422 0.000 2.365 949 I HA 0.213 4.383 4.170 0.000 0.000 0.291 949 I C 0.398 176.287 176.117 -0.381 0.000 1.004 949 I CA -0.048 61.016 61.300 -0.394 0.000 1.311 949 I CB 1.161 38.714 38.000 -0.745 0.000 1.401 949 I HN 0.751 nan 8.210 nan 0.000 0.491 950 T N 2.474 116.924 114.554 -0.174 0.000 2.903 950 T HA 0.574 4.924 4.350 0.000 0.000 0.299 950 T C -0.823 173.886 174.700 0.015 0.000 1.093 950 T CA -0.711 61.278 62.100 -0.185 0.000 1.002 950 T CB 2.043 70.599 68.868 -0.521 0.000 1.127 950 T HN 0.640 nan 8.240 nan 0.000 0.488 951 C N 1.837 121.230 119.300 0.155 0.000 2.609 951 C HA 0.856 5.316 4.460 0.000 0.000 0.313 951 C C -0.542 174.636 174.990 0.314 0.000 1.175 951 C CA -0.545 58.582 59.018 0.181 0.000 1.434 951 C CB 0.992 28.799 27.740 0.113 0.000 2.005 951 C HN 1.165 nan 8.230 nan 0.000 0.471 952 R N 4.807 125.449 120.500 0.236 0.000 2.621 952 R HA 0.685 5.025 4.340 0.000 0.000 0.292 952 R C -1.472 174.888 176.300 0.100 0.000 0.969 952 R CA -0.639 55.550 56.100 0.148 0.000 0.887 952 R CB 1.172 31.537 30.300 0.107 0.000 1.180 952 R HN 0.815 nan 8.270 nan 0.000 0.450 953 L N 4.354 125.612 121.223 0.057 0.000 2.331 953 L HA 0.366 4.706 4.340 0.000 0.000 0.278 953 L C -0.506 176.388 176.870 0.039 0.000 1.106 953 L CA -0.740 54.132 54.840 0.054 0.000 0.824 953 L CB 1.594 43.679 42.059 0.044 0.000 1.142 953 L HN 0.373 nan 8.230 nan 0.000 0.443 954 V N 3.583 123.520 119.914 0.039 0.000 2.435 954 V HA 0.286 4.406 4.120 0.000 0.000 0.290 954 V C 0.029 176.111 176.094 -0.020 0.000 1.030 954 V CA -1.049 61.253 62.300 0.003 0.000 0.881 954 V CB 1.580 33.368 31.823 -0.059 0.000 0.983 954 V HN 0.637 nan 8.190 nan 0.000 0.445 955 K N 5.242 125.630 120.400 -0.019 0.000 2.312 955 K HA 0.266 4.586 4.320 0.000 0.000 0.287 955 K C -1.796 174.779 176.600 -0.041 0.000 1.062 955 K CA -1.450 54.826 56.287 -0.020 0.000 0.934 955 K CB 1.285 33.778 32.500 -0.012 0.000 1.027 955 K HN 0.343 nan 8.250 nan 0.000 0.478 956 P HA -0.281 nan 4.420 nan 0.000 0.218 956 P C 1.166 178.438 177.300 -0.047 0.000 1.146 956 P CA 1.305 64.365 63.100 -0.067 0.000 0.813 956 P CB 0.148 31.812 31.700 -0.060 0.000 0.778 957 Q N -0.027 119.755 119.800 -0.031 0.000 2.224 957 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 957 Q C 1.650 177.645 176.000 -0.007 0.000 0.970 957 Q CA 1.378 57.169 55.803 -0.019 0.000 0.865 957 Q CB -0.676 28.052 28.738 -0.016 0.000 0.922 957 Q HN 0.210 nan 8.270 nan 0.000 0.445 958 K N 0.607 121.003 120.400 -0.007 0.000 2.283 958 K HA 0.100 4.420 4.320 0.000 0.000 0.202 958 K C 0.517 177.134 176.600 0.027 0.000 1.048 958 K CA 0.220 56.513 56.287 0.010 0.000 0.948 958 K CB -0.000 32.507 32.500 0.012 0.000 0.742 958 K HN 0.181 nan 8.250 nan 0.000 0.458 959 L N 1.658 122.889 121.223 0.012 0.000 2.462 959 L HA -0.041 4.299 4.340 0.000 0.000 0.272 959 L C 1.643 178.559 176.870 0.076 0.000 1.166 959 L CA -0.409 54.463 54.840 0.053 0.000 0.880 959 L CB 1.101 43.181 42.059 0.034 0.000 1.142 959 L HN 0.216 nan 8.230 nan 0.000 0.473 960 S N 1.001 116.767 115.700 0.109 0.000 2.356 960 S HA -0.107 4.363 4.470 0.000 0.000 0.223 960 S C 0.888 175.553 174.600 0.107 0.000 1.032 960 S CA 1.016 59.273 58.200 0.095 0.000 1.005 960 S CB -0.371 62.885 63.200 0.094 0.000 0.867 960 S HN 0.779 nan 8.310 nan 0.000 0.449 961 T N 0.303 114.960 114.554 0.172 0.000 3.009 961 T HA 0.620 4.970 4.350 0.000 0.000 0.346 961 T C -3.171 171.696 174.700 0.278 0.000 1.092 961 T CA -1.993 60.224 62.100 0.196 0.000 1.080 961 T CB 2.067 71.064 68.868 0.216 0.000 1.037 961 T HN 0.105 nan 8.240 nan 0.000 0.487 962 P HA 0.433 nan 4.420 nan 0.000 0.278 962 P C -2.820 174.183 177.300 -0.495 0.000 1.266 962 P CA -2.061 60.941 63.100 -0.163 0.000 0.807 962 P CB -0.480 31.122 31.700 -0.165 0.000 1.094 963 P HA 0.063 nan 4.420 nan 0.000 0.258 963 P C -2.091 174.959 177.300 -0.416 0.000 1.172 963 P CA -0.297 62.157 63.100 -1.077 0.000 0.762 963 P CB -1.257 29.874 31.700 -0.949 0.000 0.764 964 P HA 0.167 nan 4.420 nan 0.000 0.275 964 P C -0.753 176.496 177.300 -0.085 0.000 1.227 964 P CA 0.340 63.383 63.100 -0.094 0.000 0.781 964 P CB 0.810 32.502 31.700 -0.013 0.000 0.906 965 L N 1.782 122.966 121.223 -0.066 0.000 2.365 965 L HA 0.675 5.015 4.340 0.000 0.000 0.273 965 L C 0.457 177.312 176.870 -0.026 0.000 1.000 965 L CA -1.042 53.769 54.840 -0.050 0.000 0.819 965 L CB 2.092 44.117 42.059 -0.057 0.000 1.284 965 L HN 0.374 nan 8.230 nan 0.000 0.418 966 A N 1.478 124.288 122.820 -0.016 0.000 2.252 966 A HA 0.381 4.701 4.320 0.000 0.000 0.305 966 A C 1.052 178.632 177.584 -0.008 0.000 1.097 966 A CA -0.208 51.824 52.037 -0.008 0.000 0.849 966 A CB 0.618 19.617 19.000 -0.002 0.000 1.142 966 A HN 0.960 nan 8.150 nan 0.000 0.499 967 E N 0.290 120.487 120.200 -0.005 0.000 2.086 967 E HA -0.229 4.121 4.350 0.000 0.000 0.205 967 E C -0.101 176.497 176.600 -0.003 0.000 1.027 967 E CA 1.835 58.233 56.400 -0.004 0.000 0.830 967 E CB -0.182 29.517 29.700 -0.002 0.000 0.751 967 E HN 0.506 nan 8.360 nan 0.000 0.456 968 E N 1.534 121.733 120.200 -0.001 0.000 2.663 968 E HA 0.253 4.603 4.350 0.000 0.000 0.240 968 E C -0.838 175.763 176.600 0.002 0.000 1.227 968 E CA 0.039 56.440 56.400 0.002 0.000 1.528 968 E CB 0.335 30.037 29.700 0.004 0.000 1.472 968 E HN 0.408 nan 8.360 nan 0.000 0.433 969 E N -0.283 119.916 120.200 -0.002 0.000 2.277 969 E HA 0.760 5.110 4.350 0.000 0.000 0.266 969 E C -0.140 176.458 176.600 -0.003 0.000 0.901 969 E CA -1.056 55.342 56.400 -0.004 0.000 0.782 969 E CB 2.359 32.052 29.700 -0.011 0.000 1.228 969 E HN 0.181 nan 8.360 nan 0.000 0.424 970 G N 1.039 109.841 108.800 0.003 0.000 2.720 970 G HA2 0.397 4.357 3.960 0.000 0.000 0.295 970 G HA3 0.397 4.357 3.960 0.000 0.000 0.295 970 G C -1.040 173.874 174.900 0.022 0.000 1.437 970 G CA -0.887 44.222 45.100 0.015 0.000 0.886 970 G HN 0.327 nan 8.290 nan 0.000 0.509 971 L N 0.959 122.200 121.223 0.031 0.000 2.513 971 L HA 0.297 4.637 4.340 0.000 0.000 0.272 971 L C 1.366 178.321 176.870 0.142 0.000 1.187 971 L CA 0.023 54.891 54.840 0.048 0.000 0.895 971 L CB 1.284 43.382 42.059 0.064 0.000 1.147 971 L HN 0.722 nan 8.230 nan 0.000 0.483 972 A N 2.506 125.327 122.820 0.002 0.000 2.465 972 A HA 0.350 4.670 4.320 0.000 0.000 0.255 972 A C 0.491 177.732 177.584 -0.572 0.000 1.274 972 A CA 0.382 52.387 52.037 -0.053 0.000 0.920 972 A CB 0.163 19.123 19.000 -0.067 0.000 1.033 972 A HN 0.724 nan 8.150 nan 0.000 0.516 973 S N -1.149 114.076 115.700 -0.791 0.000 2.615 973 S HA 0.608 5.078 4.470 0.000 0.000 0.269 973 S C -0.895 173.373 174.600 -0.554 0.000 1.161 973 S CA -0.952 56.606 58.200 -1.070 0.000 0.817 973 S CB 0.910 63.864 63.200 -0.410 0.000 1.131 973 S HN 0.168 nan 8.310 nan 0.000 0.467 974 R N 0.593 120.938 120.500 -0.258 0.000 2.738 974 R HA 0.376 4.716 4.340 0.000 0.000 0.268 974 R C -0.163 176.148 176.300 0.017 0.000 1.062 974 R CA -0.190 55.942 56.100 0.054 0.000 1.158 974 R CB -0.337 30.025 30.300 0.103 0.000 1.046 974 R HN 0.723 nan 8.270 nan 0.000 0.493 975 I N 3.877 124.472 120.570 0.043 0.000 2.371 975 I HA 0.213 4.383 4.170 0.000 0.000 0.290 975 I C 0.823 177.000 176.117 0.100 0.000 1.028 975 I CA -0.160 61.177 61.300 0.062 0.000 1.345 975 I CB 0.470 38.456 38.000 -0.022 0.000 1.407 975 I HN 0.406 nan 8.210 nan 0.000 0.501 976 I N 3.172 123.845 120.570 0.173 0.000 2.530 976 I HA 0.824 4.994 4.170 0.000 0.000 0.297 976 I C -0.303 175.964 176.117 0.250 0.000 1.011 976 I CA -0.783 60.623 61.300 0.177 0.000 1.107 976 I CB 2.058 40.138 38.000 0.134 0.000 1.285 976 I HN 0.538 nan 8.210 nan 0.000 0.436 977 A N 7.401 130.349 122.820 0.214 0.000 2.394 977 A HA 0.665 4.985 4.320 0.000 0.000 0.333 977 A C -0.456 177.157 177.584 0.049 0.000 1.397 977 A CA -0.510 51.628 52.037 0.168 0.000 0.884 977 A CB 0.154 19.284 19.000 0.217 0.000 1.147 977 A HN 0.770 nan 8.150 nan 0.000 0.505 978 L N 2.295 123.458 121.223 -0.100 0.000 2.380 978 L HA 0.540 4.880 4.340 0.000 0.000 0.273 978 L C 0.991 177.725 176.870 -0.226 0.000 1.138 978 L CA 0.003 54.631 54.840 -0.354 0.000 0.832 978 L CB 1.334 42.792 42.059 -1.002 0.000 1.124 978 L HN 0.711 nan 8.230 nan 0.000 0.454 979 G N 2.642 111.405 108.800 -0.061 0.000 2.481 979 G HA2 0.679 4.639 3.960 0.000 0.000 0.315 979 G HA3 0.679 4.639 3.960 0.000 0.000 0.315 979 G C -2.940 172.138 174.900 0.297 0.000 1.231 979 G CA -1.419 43.758 45.100 0.129 0.000 0.968 979 G HN 0.275 nan 8.290 nan 0.000 0.482 980 P HA 0.248 nan 4.420 nan 0.000 0.276 980 P C 0.226 177.620 177.300 0.158 0.000 1.230 980 P CA -0.141 63.025 63.100 0.111 0.000 0.776 980 P CB 0.855 32.557 31.700 0.003 0.000 0.888 981 T N 2.494 117.095 114.554 0.077 0.000 2.902 981 T HA 0.314 4.664 4.350 0.000 0.000 0.301 981 T C 1.439 176.149 174.700 0.016 0.000 1.012 981 T CA 1.378 63.503 62.100 0.042 0.000 1.151 981 T CB -0.371 68.469 68.868 -0.045 0.000 0.946 981 T HN 0.825 nan 8.240 nan 0.000 0.542 982 G N 1.985 110.803 108.800 0.030 0.000 2.148 982 G HA2 -0.105 3.855 3.960 0.000 0.000 0.254 982 G HA3 -0.105 3.855 3.960 0.000 0.000 0.254 982 G C 0.320 175.178 174.900 -0.070 0.000 0.981 982 G CA -0.084 45.004 45.100 -0.020 0.000 0.670 982 G HN 1.257 nan 8.290 nan 0.000 0.528 983 A N -0.192 122.577 122.820 -0.085 0.000 2.565 983 A HA 0.486 4.806 4.320 0.000 0.000 0.237 983 A C 0.613 177.916 177.584 -0.469 0.000 1.053 983 A CA 0.708 52.514 52.037 -0.386 0.000 0.755 983 A CB 0.269 18.886 19.000 -0.639 0.000 0.980 983 A HN 0.434 nan 8.150 nan 0.000 0.506 984 Q N 1.523 121.012 119.800 -0.518 0.000 2.333 984 Q HA 0.493 4.833 4.340 0.000 0.000 0.268 984 Q C -1.420 174.291 176.000 -0.482 0.000 1.007 984 Q CA -0.001 55.593 55.803 -0.347 0.000 0.810 984 Q CB 1.626 30.255 28.738 -0.182 0.000 1.264 984 Q HN 0.642 nan 8.270 nan 0.000 0.452 985 F N 1.073 120.934 119.950 -0.148 0.000 2.440 985 F HA 0.274 4.801 4.527 0.000 0.000 0.328 985 F C 1.523 177.276 175.800 -0.078 0.000 1.070 985 F CA -0.640 57.281 58.000 -0.131 0.000 1.011 985 F CB 0.999 39.905 39.000 -0.157 0.000 1.226 985 F HN 0.416 nan 8.300 nan 0.000 0.491 986 L N 0.209 121.509 121.223 0.128 0.000 2.313 986 L HA 0.077 4.417 4.340 0.000 0.000 0.214 986 L C 0.652 177.556 176.870 0.056 0.000 1.119 986 L CA 0.872 55.746 54.840 0.057 0.000 0.809 986 L CB -0.237 41.842 42.059 0.034 0.000 0.933 986 L HN 0.521 nan 8.230 nan 0.000 0.449 987 S N -2.550 113.197 115.700 0.079 0.000 2.625 987 S HA 0.493 4.963 4.470 0.000 0.000 0.271 987 S C -2.609 172.007 174.600 0.027 0.000 1.161 987 S CA -1.086 57.138 58.200 0.039 0.000 0.820 987 S CB 1.848 65.061 63.200 0.020 0.000 1.137 987 S HN -0.298 nan 8.310 nan 0.000 0.470 988 P HA 0.253 nan 4.420 nan 0.000 0.271 988 P C -0.811 176.428 177.300 -0.103 0.000 1.218 988 P CA -0.309 62.777 63.100 -0.024 0.000 0.780 988 P CB 0.453 32.156 31.700 0.006 0.000 0.901 989 V N 0.700 120.499 119.914 -0.191 0.000 3.166 989 V HA 0.666 4.786 4.120 0.000 0.000 0.317 989 V C -0.529 175.510 176.094 -0.092 0.000 1.136 989 V CA -0.962 61.199 62.300 -0.232 0.000 1.035 989 V CB 1.738 33.238 31.823 -0.539 0.000 1.110 989 V HN 0.258 nan 8.190 nan 0.000 0.450 990 I N 0.826 121.362 120.570 -0.058 0.000 2.533 990 I HA 0.612 4.782 4.170 0.000 0.000 0.290 990 I C -1.163 174.943 176.117 -0.018 0.000 1.056 990 I CA -0.772 60.511 61.300 -0.029 0.000 1.057 990 I CB 2.233 40.220 38.000 -0.022 0.000 1.240 990 I HN 0.461 nan 8.210 nan 0.000 0.423 991 V N 5.557 125.437 119.914 -0.057 0.000 2.531 991 V HA 0.375 4.495 4.120 0.000 0.000 0.301 991 V C -0.486 175.550 176.094 -0.098 0.000 1.034 991 V CA -0.649 61.607 62.300 -0.073 0.000 0.865 991 V CB 1.899 33.644 31.823 -0.131 0.000 0.995 991 V HN 0.663 nan 8.190 nan 0.000 0.424 992 E N 4.458 124.619 120.200 -0.065 0.000 2.145 992 E HA 0.592 4.942 4.350 0.000 0.000 0.270 992 E C -0.960 175.602 176.600 -0.064 0.000 0.906 992 E CA -0.407 55.954 56.400 -0.065 0.000 0.761 992 E CB 2.823 32.494 29.700 -0.049 0.000 1.116 992 E HN 0.612 nan 8.360 nan 0.000 0.408 993 I N 4.334 124.860 120.570 -0.073 0.000 2.465 993 I HA 0.407 4.577 4.170 0.000 0.000 0.291 993 I C -2.529 173.545 176.117 -0.072 0.000 1.014 993 I CA -2.858 58.401 61.300 -0.068 0.000 1.093 993 I CB 1.942 39.896 38.000 -0.077 0.000 1.267 993 I HN 0.322 nan 8.210 nan 0.000 0.431 994 P HA 0.179 nan 4.420 nan 0.000 0.275 994 P C -1.611 175.605 177.300 -0.140 0.000 1.228 994 P CA 0.257 63.283 63.100 -0.123 0.000 0.786 994 P CB 0.445 32.084 31.700 -0.102 0.000 0.927 995 H N 0.392 119.372 119.070 -0.150 0.000 2.529 995 H HA 0.567 5.123 4.556 0.000 0.000 0.348 995 H C -0.546 174.718 175.328 -0.106 0.000 1.152 995 H CA -1.025 54.882 56.048 -0.236 0.000 1.202 995 H CB 0.101 29.770 29.762 -0.156 0.000 1.562 995 H HN 0.049 nan 8.280 nan 0.000 0.515 996 F N 1.269 121.334 119.950 0.191 0.000 2.496 996 F HA 0.382 4.909 4.527 0.000 0.000 0.344 996 F C 1.310 177.214 175.800 0.174 0.000 1.155 996 F CA -0.143 57.931 58.000 0.124 0.000 1.302 996 F CB 0.026 39.097 39.000 0.117 0.000 1.159 996 F HN 0.870 nan 8.300 nan 0.000 0.595 997 A N 1.438 124.423 122.820 0.274 0.000 2.466 997 A HA 0.393 4.713 4.320 0.000 0.000 0.238 997 A C 0.267 177.888 177.584 0.061 0.000 1.074 997 A CA -0.070 52.028 52.037 0.101 0.000 0.774 997 A CB -0.121 18.856 19.000 -0.038 0.000 1.015 997 A HN 0.779 nan 8.150 nan 0.000 0.498 998 S N 1.330 116.999 115.700 -0.051 0.000 2.480 998 S HA 0.455 4.925 4.470 0.000 0.000 0.286 998 S C -0.532 173.930 174.600 -0.230 0.000 1.180 998 S CA -0.623 57.553 58.200 -0.040 0.000 1.075 998 S CB 0.188 63.390 63.200 0.004 0.000 0.996 998 S HN 0.639 nan 8.310 nan 0.000 0.487 999 H N 2.871 121.966 119.070 0.042 0.000 2.685 999 H HA 0.481 5.037 4.556 0.000 0.000 0.307 999 H C 1.073 176.411 175.328 0.016 0.000 1.017 999 H CA 0.252 56.313 56.048 0.022 0.000 1.237 999 H CB 0.815 30.583 29.762 0.009 0.000 1.409 999 H HN 1.216 nan 8.280 nan 0.000 0.488 1005 E N 1.597 121.778 120.200 -0.031 0.000 2.171 1005 E HA 0.375 4.725 4.350 0.000 0.000 0.271 1005 E C -1.133 175.436 176.600 -0.052 0.000 0.916 1005 E CA -0.512 55.865 56.400 -0.037 0.000 0.774 1005 E CB 1.226 30.915 29.700 -0.018 0.000 1.128 1005 E HN 0.341 nan 8.360 nan 0.000 0.403 1006 L N 4.304 125.480 121.223 -0.078 0.000 2.265 1006 L HA 0.410 4.750 4.340 0.000 0.000 0.288 1006 L C -0.647 176.197 176.870 -0.042 0.000 1.058 1006 L CA -0.779 54.003 54.840 -0.096 0.000 0.809 1006 L CB 1.317 43.265 42.059 -0.186 0.000 1.179 1006 L HN 0.338 nan 8.230 nan 0.000 0.429 1007 V N 4.215 124.121 119.914 -0.014 0.000 2.540 1007 V HA 0.337 4.457 4.120 0.000 0.000 0.302 1007 V C 0.037 176.168 176.094 0.062 0.000 1.035 1007 V CA -0.711 61.607 62.300 0.030 0.000 0.873 1007 V CB 2.532 34.380 31.823 0.042 0.000 0.992 1007 V HN 0.389 nan 8.190 nan 0.000 0.428 1008 V N 6.422 126.399 119.914 0.106 0.000 2.461 1008 V HA 0.400 4.520 4.120 0.000 0.000 0.275 1008 V C -0.007 176.245 176.094 0.263 0.000 1.047 1008 V CA -0.207 62.194 62.300 0.168 0.000 0.955 1008 V CB 1.051 32.974 31.823 0.167 0.000 0.988 1008 V HN 0.580 nan 8.190 nan 0.000 0.471 1009 L N 6.432 127.841 121.223 0.309 0.000 2.334 1009 L HA 0.754 5.094 4.340 0.000 0.000 0.276 1009 L C 0.125 177.265 176.870 0.450 0.000 1.014 1009 L CA -0.768 54.295 54.840 0.371 0.000 0.815 1009 L CB 1.836 44.119 42.059 0.373 0.000 1.268 1009 L HN 0.732 nan 8.230 nan 0.000 0.428 1010 R N 0.759 121.435 120.500 0.293 0.000 2.807 1010 R HA 0.760 5.100 4.340 0.000 0.000 0.276 1010 R C -1.051 175.139 176.300 -0.184 0.000 0.979 1010 R CA -0.729 55.345 56.100 -0.042 0.000 0.928 1010 R CB 2.047 32.215 30.300 -0.220 0.000 1.191 1010 R HN 0.485 nan 8.270 nan 0.000 0.471 1011 S N 0.380 115.778 115.700 -0.504 0.000 2.733 1011 S HA 0.158 4.628 4.470 0.000 0.000 0.294 1011 S C 0.226 174.507 174.600 -0.531 0.000 1.149 1011 S CA -0.707 57.056 58.200 -0.727 0.000 1.034 1011 S CB 1.509 63.738 63.200 -1.618 0.000 1.015 1011 S HN 0.705 nan 8.310 nan 0.000 0.486 1012 E N 3.355 123.332 120.200 -0.372 0.000 2.072 1012 E HA -0.089 4.261 4.350 0.000 0.000 0.191 1012 E C 0.987 177.399 176.600 -0.314 0.000 0.985 1012 E CA 1.178 57.404 56.400 -0.290 0.000 0.801 1012 E CB -0.128 29.461 29.700 -0.185 0.000 0.750 1012 E HN 0.860 nan 8.360 nan 0.000 0.452 1013 N N -1.817 116.696 118.700 -0.313 0.000 2.184 1013 N HA 0.117 4.857 4.740 0.000 0.000 0.234 1013 N C 1.026 176.397 175.510 -0.233 0.000 1.282 1013 N CA 0.659 53.553 53.050 -0.260 0.000 0.877 1013 N CB 0.897 39.287 38.487 -0.162 0.000 1.184 1013 N HN 0.139 nan 8.380 nan 0.000 0.510 1014 G N 0.321 108.940 108.800 -0.302 0.000 2.241 1014 G HA2 -0.388 3.572 3.960 0.000 0.000 0.244 1014 G HA3 -0.388 3.572 3.960 0.000 0.000 0.244 1014 G C 1.108 175.980 174.900 -0.047 0.000 0.998 1014 G CA 0.936 46.000 45.100 -0.061 0.000 0.621 1014 G HN 0.810 nan 8.290 nan 0.000 0.519 1015 S N -1.015 114.621 115.700 -0.107 0.000 2.404 1015 S HA 0.516 4.986 4.470 0.000 0.000 0.223 1015 S C 0.836 175.440 174.600 0.007 0.000 1.040 1015 S CA 1.150 59.347 58.200 -0.005 0.000 0.957 1015 S CB 0.390 63.582 63.200 -0.012 0.000 0.826 1015 S HN 1.045 nan 8.310 nan 0.000 0.491 1016 V N 1.374 121.206 119.914 -0.137 0.000 2.604 1016 V HA 0.502 4.622 4.120 0.000 0.000 0.305 1016 V C -1.565 174.392 176.094 -0.229 0.000 1.043 1016 V CA -0.941 61.328 62.300 -0.050 0.000 0.888 1016 V CB 1.386 33.194 31.823 -0.024 0.000 0.995 1016 V HN 0.552 nan 8.190 nan 0.000 0.429 1017 W N 3.760 125.084 121.300 0.040 0.000 2.475 1017 W HA 0.734 5.394 4.660 0.000 0.000 0.317 1017 W C 0.016 176.564 176.519 0.048 0.000 1.046 1017 W CA -0.561 56.812 57.345 0.047 0.000 1.215 1017 W CB 1.412 30.902 29.460 0.050 0.000 1.335 1017 W HN 0.304 nan 8.180 nan 0.000 0.471 1018 K N 1.589 122.122 120.400 0.223 0.000 2.477 1018 K HA 0.278 4.598 4.320 0.000 0.000 0.255 1018 K C -0.827 175.887 176.600 0.191 0.000 0.952 1018 K CA -1.329 55.057 56.287 0.165 0.000 0.826 1018 K CB 2.864 35.422 32.500 0.096 0.000 1.331 1018 K HN 0.453 nan 8.250 nan 0.000 0.437 1019 E N 1.716 122.011 120.200 0.160 0.000 2.414 1019 E HA -0.080 4.270 4.350 0.000 0.000 0.263 1019 E C -1.060 175.661 176.600 0.203 0.000 1.000 1019 E CA 0.129 56.631 56.400 0.169 0.000 0.914 1019 E CB 0.425 30.191 29.700 0.110 0.000 0.948 1019 E HN 0.411 nan 8.360 nan 0.000 0.444 1020 H N 4.448 123.614 119.070 0.160 0.000 2.519 1020 H HA 0.359 4.915 4.556 0.000 0.000 0.316 1020 H C -0.564 174.835 175.328 0.118 0.000 1.065 1020 H CA -0.550 55.604 56.048 0.176 0.000 1.264 1020 H CB 0.504 30.456 29.762 0.316 0.000 1.413 1020 H HN 0.399 nan 8.280 nan 0.000 0.465 1026 E N 1.132 121.378 120.200 0.076 0.000 2.401 1026 E HA -0.035 4.315 4.350 0.000 0.000 0.199 1026 E C 2.420 179.024 176.600 0.006 0.000 1.023 1026 E CA 1.179 57.603 56.400 0.040 0.000 0.859 1026 E CB -0.109 29.600 29.700 0.016 0.000 0.780 1026 E HN 0.267 nan 8.360 nan 0.000 0.523 1027 S N -0.227 115.467 115.700 -0.011 0.000 2.489 1027 S HA -0.056 4.414 4.470 0.000 0.000 0.228 1027 S C 0.741 175.115 174.600 -0.377 0.000 0.995 1027 S CA 0.424 58.494 58.200 -0.216 0.000 0.934 1027 S CB -0.072 62.924 63.200 -0.341 0.000 0.771 1027 S HN 0.317 nan 8.310 nan 0.000 0.522 1028 Y N 0.487 120.786 120.300 -0.000 0.000 2.720 1028 Y HA 0.442 4.992 4.550 0.000 0.000 0.268 1028 Y C 1.203 177.103 175.900 -0.001 0.000 1.142 1028 Y CA -0.543 57.557 58.100 0.000 0.000 1.193 1028 Y CB -0.278 38.183 38.460 0.002 0.000 1.176 1028 Y HN 0.088 nan 8.280 nan 0.000 0.542 1029 L N -0.313 120.959 121.223 0.082 0.000 1.989 1029 L HA -0.251 4.089 4.340 0.000 0.000 0.211 1029 L C 1.569 178.467 176.870 0.047 0.000 1.071 1029 L CA 1.627 56.500 54.840 0.055 0.000 0.749 1029 L CB -0.150 41.922 42.059 0.023 0.000 0.890 1029 L HN 0.252 nan 8.230 nan 0.000 0.431 1030 D N -0.689 119.731 120.400 0.033 0.000 2.149 1030 D HA -0.209 4.431 4.640 0.000 0.000 0.198 1030 D C 2.274 178.599 176.300 0.042 0.000 0.990 1030 D CA 1.030 55.046 54.000 0.027 0.000 0.839 1030 D CB -0.133 40.676 40.800 0.014 0.000 0.948 1030 D HN 0.266 nan 8.370 nan 0.000 0.460 1031 Q N 0.098 119.941 119.800 0.073 0.000 2.046 1031 Q HA 0.032 4.372 4.340 0.000 0.000 0.200 1031 Q C 2.375 178.411 176.000 0.060 0.000 0.975 1031 Q CA 0.559 56.410 55.803 0.081 0.000 0.836 1031 Q CB -0.288 28.538 28.738 0.145 0.000 0.896 1031 Q HN 0.344 nan 8.270 nan 0.000 0.428 1032 I N 0.066 120.676 120.570 0.066 0.000 2.248 1032 I HA -0.291 3.879 4.170 0.000 0.000 0.248 1032 I C 1.804 177.934 176.117 0.021 0.000 1.107 1032 I CA 1.063 62.386 61.300 0.038 0.000 1.373 1032 I CB -0.230 37.796 38.000 0.042 0.000 1.055 1032 I HN 0.191 nan 8.210 nan 0.000 0.418 1033 L N 0.246 121.482 121.223 0.023 0.000 2.275 1033 L HA -0.136 4.204 4.340 0.000 0.000 0.215 1033 L C 0.515 177.393 176.870 0.014 0.000 1.119 1033 L CA 0.431 55.279 54.840 0.014 0.000 0.790 1033 L CB -0.538 41.529 42.059 0.012 0.000 0.919 1033 L HN 0.381 nan 8.230 nan 0.000 0.443 1034 N N 0.579 119.290 118.700 0.019 0.000 2.727 1034 N HA -0.205 4.535 4.740 0.000 0.000 0.249 1034 N C 0.913 176.432 175.510 0.015 0.000 1.048 1034 N CA 1.051 54.112 53.050 0.018 0.000 0.714 1034 N CB -1.497 37.000 38.487 0.017 0.000 0.959 1034 N HN 0.567 nan 8.380 nan 0.000 0.544 1035 G N -1.151 107.658 108.800 0.014 0.000 2.143 1035 G HA2 -0.379 3.581 3.960 0.000 0.000 0.248 1035 G HA3 -0.379 3.581 3.960 0.000 0.000 0.248 1035 G C 0.256 175.162 174.900 0.010 0.000 0.991 1035 G CA 0.554 45.661 45.100 0.012 0.000 0.689 1035 G HN 0.558 nan 8.290 nan 0.000 0.522 1036 M N 0.725 120.331 119.600 0.010 0.000 2.248 1036 M HA 0.257 4.737 4.480 0.000 0.000 0.337 1036 M C 0.368 176.670 176.300 0.004 0.000 1.121 1036 M CA 0.092 55.397 55.300 0.008 0.000 1.155 1036 M CB 0.389 32.994 32.600 0.008 0.000 1.514 1036 M HN 0.071 nan 8.290 nan 0.000 0.452 1037 D N 3.950 124.352 120.400 0.002 0.000 3.057 1037 D HA 0.118 4.758 4.640 0.000 0.000 0.246 1037 D C -0.967 175.329 176.300 -0.006 0.000 1.238 1037 D CA 0.261 54.260 54.000 -0.001 0.000 0.949 1037 D CB 0.115 40.914 40.800 -0.001 0.000 1.086 1037 D HN 0.471 nan 8.370 nan 0.000 0.487 1038 E N 0.493 120.690 120.200 -0.006 0.000 2.277 1038 E HA 0.311 4.661 4.350 0.000 0.000 0.266 1038 E C -0.279 176.317 176.600 -0.008 0.000 0.901 1038 E CA -0.673 55.721 56.400 -0.010 0.000 0.782 1038 E CB 1.919 31.612 29.700 -0.012 0.000 1.228 1038 E HN 0.199 nan 8.360 nan 0.000 0.424 1039 E N 1.795 121.988 120.200 -0.010 0.000 2.158 1039 E HA 0.405 4.755 4.350 0.000 0.000 0.271 1039 E C -0.442 176.151 176.600 -0.011 0.000 0.911 1039 E CA -0.565 55.830 56.400 -0.009 0.000 0.767 1039 E CB 1.597 31.292 29.700 -0.008 0.000 1.120 1039 E HN 0.312 nan 8.360 nan 0.000 0.405 1040 L N 1.867 123.085 121.223 -0.009 0.000 2.287 1040 L HA 0.457 4.797 4.340 0.000 0.000 0.287 1040 L C 0.979 177.843 176.870 -0.010 0.000 1.022 1040 L CA -0.919 53.915 54.840 -0.010 0.000 0.814 1040 L CB 1.589 43.644 42.059 -0.007 0.000 1.217 1040 L HN 0.486 nan 8.230 nan 0.000 0.420 1041 G N 1.526 110.319 108.800 -0.012 0.000 2.606 1041 G HA2 0.304 4.264 3.960 0.000 0.000 0.252 1041 G HA3 0.304 4.264 3.960 0.000 0.000 0.252 1041 G C 0.307 175.201 174.900 -0.009 0.000 1.206 1041 G CA -0.311 44.783 45.100 -0.011 0.000 0.861 1041 G HN 0.681 nan 8.290 nan 0.000 0.561 1042 S N 0.062 115.757 115.700 -0.008 0.000 2.596 1042 S HA 0.121 4.591 4.470 0.000 0.000 0.260 1042 S C 1.613 176.210 174.600 -0.005 0.000 1.336 1042 S CA -0.594 57.602 58.200 -0.007 0.000 0.993 1042 S CB 0.805 64.001 63.200 -0.007 0.000 0.923 1042 S HN 0.411 nan 8.310 nan 0.000 0.567 1043 L N 0.565 121.786 121.223 -0.003 0.000 2.042 1043 L HA -0.145 4.196 4.340 0.000 0.000 0.210 1043 L C 2.681 179.553 176.870 0.004 0.000 1.076 1043 L CA 1.747 56.587 54.840 0.001 0.000 0.749 1043 L CB -0.703 41.357 42.059 0.001 0.000 0.893 1043 L HN 0.728 nan 8.230 nan 0.000 0.432 1044 E N -0.281 119.920 120.200 0.001 0.000 2.152 1044 E HA -0.173 4.177 4.350 0.000 0.000 0.192 1044 E C 2.039 178.640 176.600 0.002 0.000 0.983 1044 E CA 0.766 57.168 56.400 0.003 0.000 0.818 1044 E CB -0.058 29.642 29.700 0.001 0.000 0.758 1044 E HN 0.442 nan 8.360 nan 0.000 0.467 1045 E N 0.201 120.400 120.200 -0.002 0.000 2.077 1045 E HA -0.172 4.178 4.350 0.000 0.000 0.193 1045 E C 1.711 178.305 176.600 -0.011 0.000 0.989 1045 E CA 0.654 57.050 56.400 -0.006 0.000 0.800 1045 E CB -0.016 29.679 29.700 -0.008 0.000 0.746 1045 E HN 0.094 nan 8.360 nan 0.000 0.452 1046 L N 1.342 122.560 121.223 -0.008 0.000 2.017 1046 L HA -0.197 4.143 4.340 0.000 0.000 0.208 1046 L C 2.088 178.960 176.870 0.004 0.000 1.073 1046 L CA 1.706 56.540 54.840 -0.009 0.000 0.745 1046 L CB -0.566 41.492 42.059 -0.002 0.000 0.894 1046 L HN 0.090 nan 8.230 nan 0.000 0.432 1047 E N -0.375 119.841 120.200 0.026 0.000 2.065 1047 E HA -0.305 4.045 4.350 0.000 0.000 0.201 1047 E C 2.154 178.772 176.600 0.030 0.000 1.016 1047 E CA 1.682 58.115 56.400 0.055 0.000 0.818 1047 E CB -0.179 29.545 29.700 0.040 0.000 0.749 1047 E HN 0.410 nan 8.360 nan 0.000 0.453 1048 K N 0.413 120.817 120.400 0.006 0.000 2.211 1048 K HA -0.151 4.170 4.320 0.000 0.000 0.204 1048 K C 1.707 178.289 176.600 -0.031 0.000 1.047 1048 K CA 1.004 57.288 56.287 -0.006 0.000 0.935 1048 K CB 0.021 32.519 32.500 -0.004 0.000 0.728 1048 K HN 0.007 nan 8.250 nan 0.000 0.452 1049 K N 0.058 120.426 120.400 -0.054 0.000 2.374 1049 K HA 0.144 4.464 4.320 0.000 0.000 0.196 1049 K C -0.411 176.088 176.600 -0.169 0.000 1.023 1049 K CA -0.098 56.128 56.287 -0.102 0.000 1.103 1049 K CB 0.526 32.962 32.500 -0.107 0.000 0.848 1049 K HN 0.041 nan 8.250 nan 0.000 0.528 1050 R N 0.510 120.894 120.500 -0.193 0.000 3.267 1050 R HA -0.138 4.202 4.340 0.000 0.000 0.254 1050 R C -1.176 174.852 176.300 -0.453 0.000 0.993 1050 R CA 0.190 55.976 56.100 -0.524 0.000 0.670 1050 R CB -2.226 27.662 30.300 -0.688 0.000 1.125 1050 R HN -0.044 nan 8.270 nan 0.000 0.434 1051 V N 0.513 120.343 119.914 -0.140 0.000 2.656 1051 V HA 0.399 4.519 4.120 0.000 0.000 0.307 1051 V C 0.385 176.505 176.094 0.043 0.000 1.051 1051 V CA -0.712 61.552 62.300 -0.061 0.000 0.893 1051 V CB 2.507 34.283 31.823 -0.079 0.000 0.999 1051 V HN 0.376 nan 8.190 nan 0.000 0.426 1052 C N 4.010 123.330 119.300 0.034 0.000 2.382 1052 C HA 0.632 5.092 4.460 0.000 0.000 0.327 1052 C C 0.319 175.288 174.990 -0.034 0.000 1.250 1052 C CA -0.803 58.225 59.018 0.017 0.000 1.707 1052 C CB 1.114 28.859 27.740 0.009 0.000 2.272 1052 C HN 0.939 nan 8.230 nan 0.000 0.506 1053 R N 3.007 123.488 120.500 -0.032 0.000 2.255 1053 R HA 0.651 4.992 4.340 0.000 0.000 0.326 1053 R C -1.152 175.109 176.300 -0.065 0.000 0.986 1053 R CA -0.270 55.801 56.100 -0.048 0.000 0.847 1053 R CB 0.347 30.633 30.300 -0.023 0.000 1.111 1053 R HN 0.771 nan 8.270 nan 0.000 0.452 1054 I N 6.535 127.023 120.570 -0.136 0.000 2.321 1054 I HA 0.283 4.453 4.170 0.000 0.000 0.291 1054 I C -0.112 175.947 176.117 -0.097 0.000 0.998 1054 I CA -0.655 60.527 61.300 -0.196 0.000 1.227 1054 I CB 1.603 39.261 38.000 -0.571 0.000 1.368 1054 I HN 0.518 nan 8.210 nan 0.000 0.466 1055 I N 5.574 126.170 120.570 0.044 0.000 2.339 1055 I HA 0.396 4.566 4.170 0.000 0.000 0.290 1055 I C 0.081 176.327 176.117 0.216 0.000 0.994 1055 I CA -0.081 61.269 61.300 0.084 0.000 1.191 1055 I CB 1.834 39.882 38.000 0.080 0.000 1.343 1055 I HN 0.518 nan 8.210 nan 0.000 0.458 1056 T N 2.090 116.739 114.554 0.159 0.000 2.894 1056 T HA 0.304 4.654 4.350 0.000 0.000 0.309 1056 T C 0.534 175.336 174.700 0.170 0.000 1.208 1056 T CA -0.278 61.983 62.100 0.269 0.000 1.016 1056 T CB 1.593 70.655 68.868 0.323 0.000 1.192 1056 T HN 0.722 nan 8.240 nan 0.000 0.491 1057 T N -0.383 114.294 114.554 0.206 0.000 3.040 1057 T HA 0.324 4.674 4.350 0.000 0.000 0.250 1057 T C 0.069 174.937 174.700 0.280 0.000 1.058 1057 T CA 0.236 62.446 62.100 0.184 0.000 0.988 1057 T CB -0.146 68.800 68.868 0.130 0.000 0.993 1057 T HN 0.727 nan 8.240 nan 0.000 0.519 1058 D N 0.058 120.633 120.400 0.291 0.000 2.570 1058 D HA 0.392 5.032 4.640 0.000 0.000 0.244 1058 D C -1.542 175.017 176.300 0.432 0.000 1.178 1058 D CA -1.260 52.890 54.000 0.251 0.000 0.881 1058 D CB 0.508 41.386 40.800 0.131 0.000 1.453 1058 D HN -0.068 nan 8.370 nan 0.000 0.447 1059 F N 1.061 121.119 119.950 0.180 0.000 2.361 1059 F HA 0.420 4.947 4.527 0.000 0.000 0.364 1059 F C -2.048 173.708 175.800 -0.074 0.000 1.117 1059 F CA -2.542 55.528 58.000 0.116 0.000 1.071 1059 F CB 1.309 40.396 39.000 0.145 0.000 1.188 1059 F HN 0.020 nan 8.300 nan 0.000 0.464 1060 P HA 0.108 nan 4.420 nan 0.000 0.278 1060 P C 1.063 178.164 177.300 -0.331 0.000 1.258 1060 P CA -0.480 62.450 63.100 -0.283 0.000 0.811 1060 P CB 1.602 32.988 31.700 -0.523 0.000 1.063 1061 L N 1.177 122.157 121.223 -0.405 0.000 1.997 1061 L HA -0.123 4.217 4.340 0.000 0.000 0.216 1061 L C 0.253 176.763 176.870 -0.600 0.000 1.074 1061 L CA 2.168 56.657 54.840 -0.585 0.000 0.763 1061 L CB -1.139 40.407 42.059 -0.855 0.000 0.890 1061 L HN 0.322 nan 8.230 nan 0.000 0.434 1062 Y N -2.535 117.582 120.300 -0.306 0.000 2.512 1062 Y HA 0.550 5.100 4.550 0.000 0.000 0.348 1062 Y C -0.570 175.156 175.900 -0.289 0.000 0.990 1062 Y CA -1.623 56.362 58.100 -0.192 0.000 1.033 1062 Y CB 1.193 39.628 38.460 -0.042 0.000 1.259 1062 Y HN -0.226 nan 8.280 nan 0.000 0.461 1063 F N 1.201 121.288 119.950 0.229 0.000 2.522 1063 F HA 0.782 5.309 4.527 0.000 0.000 0.324 1063 F C -0.409 175.520 175.800 0.215 0.000 1.077 1063 F CA -1.139 56.967 58.000 0.177 0.000 0.944 1063 F CB 2.079 41.101 39.000 0.036 0.000 1.175 1063 F HN 0.275 nan 8.300 nan 0.000 0.468 1064 V N 3.839 124.011 119.914 0.430 0.000 3.120 1064 V HA 0.564 4.684 4.120 0.000 0.000 0.303 1064 V C -1.439 174.738 176.094 0.138 0.000 1.238 1064 V CA -0.763 61.659 62.300 0.204 0.000 1.008 1064 V CB 2.308 34.194 31.823 0.103 0.000 1.064 1064 V HN 0.508 nan 8.190 nan 0.000 0.434 1065 I N 6.130 126.713 120.570 0.021 0.000 2.365 1065 I HA 0.487 4.657 4.170 0.000 0.000 0.291 1065 I C 0.263 176.359 176.117 -0.034 0.000 1.004 1065 I CA 0.173 61.465 61.300 -0.012 0.000 1.311 1065 I CB 1.351 39.309 38.000 -0.070 0.000 1.401 1065 I HN 0.459 nan 8.210 nan 0.000 0.491 1066 M N 3.957 123.550 119.600 -0.012 0.000 2.436 1066 M HA 0.342 4.822 4.480 0.000 0.000 0.331 1066 M C -0.308 175.976 176.300 -0.027 0.000 1.135 1066 M CA -0.406 54.881 55.300 -0.021 0.000 0.987 1066 M CB 2.044 34.638 32.600 -0.010 0.000 1.687 1066 M HN 0.563 nan 8.290 nan 0.000 0.445 1067 S N 3.435 119.122 115.700 -0.022 0.000 2.442 1067 S HA 0.586 5.056 4.470 0.000 0.000 0.297 1067 S C -0.293 174.301 174.600 -0.011 0.000 1.131 1067 S CA -0.607 57.580 58.200 -0.023 0.000 1.092 1067 S CB 1.022 64.216 63.200 -0.011 0.000 0.998 1067 S HN 0.712 nan 8.310 nan 0.000 0.478 1068 R N 0.000 120.494 120.500 -0.011 0.000 2.786 1068 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1068 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 1068 R CB 0.000 30.301 30.300 0.001 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535