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 1ow7_1_B DATA FIRST_RESID 909 DATA SEQUENCE ISPPPTANLD RSNDKVYENV TGLVKAVIEM SSKIQPAPPE EYVPMVKEVG DATA SEQUENCE LALRTLLATV DETIPLLPAS THREIEMAQK LLNSDLGELI NKMKLAQQYV DATA SEQUENCE MTSLQQEYKK QMLTAAHALA VDAKNLLDVI DQARLKMLG 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 I HA 0.000 nan 4.170 nan 0.000 0.288 909 I C 0.000 176.121 176.117 0.007 0.000 1.063 909 I CA 0.000 61.306 61.300 0.010 0.000 1.566 909 I CB 0.000 38.007 38.000 0.012 0.000 1.214 910 S N 5.741 121.444 115.700 0.005 0.000 2.607 910 S HA 0.959 5.429 4.470 -0.000 0.000 0.303 910 S C -2.774 171.831 174.600 0.009 0.000 1.086 910 S CA -1.202 57.002 58.200 0.006 0.000 0.995 910 S CB 1.379 64.580 63.200 0.003 0.000 1.084 910 S HN 0.509 nan 8.310 nan 0.000 0.507 911 P HA 0.406 nan 4.420 nan 0.000 0.274 911 P C -2.532 174.781 177.300 0.022 0.000 1.246 911 P CA -1.243 61.867 63.100 0.016 0.000 0.795 911 P CB -0.660 31.050 31.700 0.017 0.000 1.006 912 P HA 0.125 nan 4.420 nan 0.000 0.268 912 P C -2.399 174.936 177.300 0.058 0.000 1.208 912 P CA -0.766 62.359 63.100 0.042 0.000 0.777 912 P CB -1.050 30.675 31.700 0.043 0.000 0.875 913 P HA -0.038 nan 4.420 nan 0.000 0.264 913 P C 0.433 177.787 177.300 0.089 0.000 1.179 913 P CA 0.539 63.717 63.100 0.129 0.000 0.763 913 P CB 0.009 31.890 31.700 0.301 0.000 0.806 914 T N 1.885 116.478 114.554 0.065 0.000 2.908 914 T HA 0.112 4.462 4.350 -0.000 0.000 0.325 914 T C 1.259 175.971 174.700 0.019 0.000 1.092 914 T CA 0.474 62.595 62.100 0.035 0.000 1.125 914 T CB 0.019 68.902 68.868 0.026 0.000 1.016 914 T HN 0.400 nan 8.240 nan 0.000 0.550 915 A N 3.911 126.735 122.820 0.007 0.000 2.308 915 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 915 A C 1.621 179.194 177.584 -0.018 0.000 1.216 915 A CA -0.104 51.927 52.037 -0.010 0.000 0.864 915 A CB 0.018 19.015 19.000 -0.005 0.000 0.902 915 A HN 0.820 nan 8.150 nan 0.000 0.499 916 N N 0.394 119.088 118.700 -0.010 0.000 2.362 916 N HA 0.228 4.968 4.740 -0.000 0.000 0.211 916 N C -0.774 174.726 175.510 -0.017 0.000 1.170 916 N CA 0.498 53.542 53.050 -0.011 0.000 0.828 916 N CB 0.254 38.739 38.487 -0.003 0.000 1.034 916 N HN 0.407 nan 8.380 nan 0.000 0.475 917 L N 0.132 121.337 121.223 -0.031 0.000 2.464 917 L HA 0.260 4.600 4.340 -0.000 0.000 0.266 917 L C -0.520 176.306 176.870 -0.073 0.000 0.965 917 L CA -1.037 53.780 54.840 -0.039 0.000 0.833 917 L CB 2.618 44.660 42.059 -0.027 0.000 1.296 917 L HN -0.164 nan 8.230 nan 0.000 0.405 918 D N 2.126 122.487 120.400 -0.065 0.000 2.390 918 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 918 D C 0.613 176.840 176.300 -0.122 0.000 1.144 918 D CA 0.023 53.973 54.000 -0.083 0.000 0.880 918 D CB 0.965 41.732 40.800 -0.055 0.000 1.182 918 D HN 0.287 nan 8.370 nan 0.000 0.451 919 R N 2.139 122.531 120.500 -0.181 0.000 2.397 919 R HA 0.055 4.395 4.340 -0.000 0.000 0.241 919 R C 1.542 177.747 176.300 -0.159 0.000 0.914 919 R CA 0.200 56.141 56.100 -0.264 0.000 1.071 919 R CB -0.359 29.603 30.300 -0.563 0.000 1.116 919 R HN 0.524 nan 8.270 nan 0.000 0.524 920 S N 0.464 116.105 115.700 -0.099 0.000 2.453 920 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 920 S C 1.042 175.622 174.600 -0.033 0.000 1.005 920 S CA 0.552 58.719 58.200 -0.056 0.000 0.949 920 S CB 0.021 63.195 63.200 -0.043 0.000 0.774 920 S HN 0.147 nan 8.310 nan 0.000 0.510 921 N N 1.426 120.106 118.700 -0.034 0.000 2.282 921 N HA 0.195 4.935 4.740 -0.000 0.000 0.240 921 N C -1.236 174.271 175.510 -0.005 0.000 1.182 921 N CA 0.011 53.051 53.050 -0.015 0.000 0.874 921 N CB 0.540 39.019 38.487 -0.014 0.000 1.126 921 N HN 0.345 nan 8.380 nan 0.000 0.516 922 D N 1.013 121.410 120.400 -0.005 0.000 2.412 922 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 922 D C 0.714 177.058 176.300 0.073 0.000 1.093 922 D CA -0.120 53.899 54.000 0.032 0.000 0.850 922 D CB 1.125 41.939 40.800 0.024 0.000 1.046 922 D HN -0.175 nan 8.370 nan 0.000 0.507 923 K N 2.433 122.866 120.400 0.055 0.000 2.314 923 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 923 K C 1.568 178.203 176.600 0.058 0.000 1.045 923 K CA 0.203 56.521 56.287 0.052 0.000 0.988 923 K CB 0.555 33.072 32.500 0.028 0.000 0.783 923 K HN 0.275 nan 8.250 nan 0.000 0.484 924 V N 0.629 120.582 119.914 0.066 0.000 2.270 924 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 924 V C 2.014 178.150 176.094 0.070 0.000 1.043 924 V CA 1.672 64.003 62.300 0.052 0.000 1.014 924 V CB -0.596 31.258 31.823 0.053 0.000 0.645 924 V HN 0.270 nan 8.190 nan 0.000 0.447 925 Y N 0.970 121.265 120.300 -0.008 0.000 2.114 925 Y HA -0.329 4.222 4.550 0.000 0.000 0.282 925 Y C 2.740 178.635 175.900 -0.007 0.000 1.165 925 Y CA 2.493 60.589 58.100 -0.007 0.000 1.148 925 Y CB -0.147 38.310 38.460 -0.005 0.000 0.972 925 Y HN 0.385 nan 8.280 nan 0.000 0.504 926 E N -0.448 119.869 120.200 0.196 0.000 2.077 926 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 926 E C 1.674 178.293 176.600 0.031 0.000 0.989 926 E CA 1.560 58.028 56.400 0.113 0.000 0.800 926 E CB -0.128 29.628 29.700 0.094 0.000 0.746 926 E HN 0.483 nan 8.360 nan 0.000 0.452 927 N N -0.042 118.667 118.700 0.016 0.000 2.300 927 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 927 N C 1.795 177.281 175.510 -0.039 0.000 1.016 927 N CA 0.808 53.853 53.050 -0.008 0.000 0.876 927 N CB -0.096 38.389 38.487 -0.003 0.000 0.979 927 N HN 0.047 nan 8.380 nan 0.000 0.432 928 V N 0.924 120.795 119.914 -0.072 0.000 2.295 928 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 928 V C 2.170 178.189 176.094 -0.126 0.000 1.049 928 V CA 1.774 64.005 62.300 -0.116 0.000 1.024 928 V CB -0.956 30.757 31.823 -0.183 0.000 0.648 928 V HN 0.315 nan 8.190 nan 0.000 0.447 929 T N 0.444 114.911 114.554 -0.145 0.000 2.684 929 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 929 T C 1.899 176.568 174.700 -0.053 0.000 1.036 929 T CA 1.731 63.768 62.100 -0.106 0.000 1.148 929 T CB -0.756 68.076 68.868 -0.060 0.000 0.863 929 T HN 0.634 nan 8.240 nan 0.000 0.436 930 G N 1.003 109.783 108.800 -0.032 0.000 2.450 930 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.220 930 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.220 930 G C 1.514 176.401 174.900 -0.023 0.000 1.130 930 G CA 0.862 45.951 45.100 -0.017 0.000 0.760 930 G HN 0.443 nan 8.290 nan 0.000 0.557 931 L N 0.539 121.741 121.223 -0.036 0.000 2.131 931 L HA 0.164 4.504 4.340 -0.000 0.000 0.206 931 L C 2.774 179.620 176.870 -0.041 0.000 1.087 931 L CA 1.161 55.980 54.840 -0.035 0.000 0.767 931 L CB -0.264 41.770 42.059 -0.042 0.000 0.917 931 L HN 0.041 nan 8.230 nan 0.000 0.441 932 V N -0.214 119.666 119.914 -0.057 0.000 2.515 932 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 932 V C 2.524 178.597 176.094 -0.035 0.000 1.058 932 V CA 1.706 63.971 62.300 -0.059 0.000 1.064 932 V CB -0.739 31.035 31.823 -0.080 0.000 0.675 932 V HN 0.426 nan 8.190 nan 0.000 0.461 933 K N 0.511 120.894 120.400 -0.027 0.000 2.057 933 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 933 K C 2.346 178.944 176.600 -0.004 0.000 1.050 933 K CA 1.376 57.656 56.287 -0.012 0.000 0.935 933 K CB -0.397 32.099 32.500 -0.007 0.000 0.715 933 K HN 0.455 nan 8.250 nan 0.000 0.439 934 A N 1.113 123.930 122.820 -0.005 0.000 1.940 934 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 934 A C 2.348 179.936 177.584 0.006 0.000 1.176 934 A CA 1.375 53.413 52.037 0.003 0.000 0.631 934 A CB -0.588 18.413 19.000 0.001 0.000 0.814 934 A HN 0.071 nan 8.150 nan 0.000 0.446 935 V N 0.085 119.998 119.914 -0.002 0.000 2.307 935 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 935 V C 2.403 178.505 176.094 0.013 0.000 1.045 935 V CA 1.926 64.228 62.300 0.004 0.000 1.024 935 V CB -0.589 31.227 31.823 -0.012 0.000 0.651 935 V HN 0.585 nan 8.190 nan 0.000 0.449 936 I N 0.110 120.686 120.570 0.009 0.000 2.208 936 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 936 I C 2.588 178.716 176.117 0.018 0.000 1.097 936 I CA 1.766 63.075 61.300 0.016 0.000 1.363 936 I CB -0.309 37.697 38.000 0.010 0.000 1.051 936 I HN 0.377 nan 8.210 nan 0.000 0.413 937 E N 1.379 121.589 120.200 0.017 0.000 2.017 937 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 937 E C 2.256 178.873 176.600 0.028 0.000 0.997 937 E CA 1.693 58.105 56.400 0.020 0.000 0.804 937 E CB -0.365 29.346 29.700 0.019 0.000 0.757 937 E HN 0.274 nan 8.360 nan 0.000 0.448 938 M N 0.553 120.171 119.600 0.030 0.000 2.106 938 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 938 M C 1.944 178.263 176.300 0.033 0.000 1.068 938 M CA 2.372 57.695 55.300 0.039 0.000 1.100 938 M CB -0.449 32.175 32.600 0.039 0.000 1.351 938 M HN 0.283 nan 8.290 nan 0.000 0.404 939 S N -0.937 114.778 115.700 0.026 0.000 2.607 939 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 939 S C 1.634 176.246 174.600 0.020 0.000 0.969 939 S CA 0.786 58.999 58.200 0.021 0.000 0.927 939 S CB -0.504 62.713 63.200 0.028 0.000 0.772 939 S HN 0.667 nan 8.310 nan 0.000 0.533 940 S N 0.940 116.654 115.700 0.023 0.000 2.497 940 S HA 0.280 4.750 4.470 -0.000 0.000 0.221 940 S C 1.548 176.164 174.600 0.025 0.000 1.037 940 S CA -0.416 57.797 58.200 0.021 0.000 0.920 940 S CB -0.072 63.140 63.200 0.020 0.000 0.800 940 S HN 0.264 nan 8.310 nan 0.000 0.505 941 K N 1.106 121.526 120.400 0.033 0.000 2.361 941 K HA 0.409 4.729 4.320 -0.000 0.000 0.194 941 K C 1.605 178.240 176.600 0.059 0.000 1.032 941 K CA 0.019 56.331 56.287 0.043 0.000 1.048 941 K CB -0.322 32.206 32.500 0.047 0.000 0.842 941 K HN 0.421 nan 8.250 nan 0.000 0.526 942 I N 1.174 121.776 120.570 0.052 0.000 2.394 942 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 942 I C 2.381 178.531 176.117 0.055 0.000 1.136 942 I CA 1.057 62.393 61.300 0.060 0.000 1.425 942 I CB 0.203 38.207 38.000 0.007 0.000 1.079 942 I HN 0.240 nan 8.210 nan 0.000 0.425 943 Q N 0.893 120.712 119.800 0.033 0.000 2.062 943 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 943 Q C -0.659 175.373 176.000 0.052 0.000 0.996 943 Q CA 2.430 58.251 55.803 0.029 0.000 0.859 943 Q CB -1.131 27.617 28.738 0.017 0.000 0.920 943 Q HN 0.450 nan 8.270 nan 0.000 0.415 944 P HA 0.113 nan 4.420 nan 0.000 0.251 944 P C -0.460 176.890 177.300 0.084 0.000 1.223 944 P CA 0.378 63.514 63.100 0.060 0.000 0.796 944 P CB 0.109 31.834 31.700 0.042 0.000 1.068 945 A N 2.643 125.535 122.820 0.120 0.000 2.445 945 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 945 A C -2.058 175.636 177.584 0.183 0.000 1.075 945 A CA -0.898 51.228 52.037 0.148 0.000 0.777 945 A CB -0.630 18.489 19.000 0.199 0.000 1.013 945 A HN 0.141 nan 8.150 nan 0.000 0.493 946 P HA 0.380 nan 4.420 nan 0.000 0.289 946 P C -2.414 174.607 177.300 -0.465 0.000 1.300 946 P CA -1.697 61.360 63.100 -0.071 0.000 0.828 946 P CB 0.617 32.279 31.700 -0.062 0.000 1.235 947 P HA -0.147 nan 4.420 nan 0.000 0.217 947 P C 1.184 178.166 177.300 -0.529 0.000 1.150 947 P CA 1.665 64.248 63.100 -0.862 0.000 0.832 947 P CB -0.122 31.355 31.700 -0.371 0.000 0.787 948 E N -0.189 119.836 120.200 -0.293 0.000 2.118 948 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 948 E C 1.892 178.395 176.600 -0.162 0.000 0.992 948 E CA 1.255 57.550 56.400 -0.175 0.000 0.804 948 E CB -0.668 28.966 29.700 -0.109 0.000 0.741 948 E HN 0.436 nan 8.360 nan 0.000 0.458 949 E N -0.339 119.752 120.200 -0.181 0.000 2.030 949 E HA -0.116 4.233 4.350 -0.000 0.000 0.189 949 E C 2.033 178.610 176.600 -0.038 0.000 0.974 949 E CA 0.985 57.334 56.400 -0.084 0.000 0.807 949 E CB -0.203 29.482 29.700 -0.024 0.000 0.771 949 E HN 0.489 nan 8.360 nan 0.000 0.451 950 Y N -0.362 119.946 120.300 0.013 0.000 2.509 950 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 950 Y C 1.856 177.764 175.900 0.013 0.000 1.133 950 Y CA 0.072 58.181 58.100 0.015 0.000 1.283 950 Y CB -0.806 37.667 38.460 0.022 0.000 1.001 950 Y HN -0.218 nan 8.280 nan 0.000 0.555 951 V N 1.939 121.851 119.914 -0.005 0.000 2.358 951 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 951 V C -0.286 175.841 176.094 0.054 0.000 1.047 951 V CA 2.000 64.339 62.300 0.065 0.000 1.035 951 V CB -1.541 30.263 31.823 -0.033 0.000 0.658 951 V HN 0.296 nan 8.190 nan 0.000 0.452 952 P HA -0.072 nan 4.420 nan 0.000 0.221 952 P C 1.883 179.207 177.300 0.040 0.000 1.150 952 P CA 1.289 64.401 63.100 0.020 0.000 0.800 952 P CB -0.070 31.632 31.700 0.002 0.000 0.787 953 M N -1.381 118.259 119.600 0.066 0.000 2.175 953 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 953 M C 1.693 178.032 176.300 0.065 0.000 1.063 953 M CA 1.499 56.841 55.300 0.070 0.000 1.119 953 M CB -0.612 32.048 32.600 0.101 0.000 1.377 953 M HN -0.176 nan 8.290 nan 0.000 0.415 954 V N -0.175 119.788 119.914 0.082 0.000 2.591 954 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 954 V C 2.223 178.342 176.094 0.041 0.000 1.053 954 V CA 1.405 63.743 62.300 0.062 0.000 1.068 954 V CB -0.628 31.242 31.823 0.078 0.000 0.689 954 V HN 0.351 nan 8.190 nan 0.000 0.462 955 K N 0.775 121.198 120.400 0.039 0.000 2.020 955 K HA -0.205 4.114 4.320 -0.000 0.000 0.212 955 K C 2.139 178.750 176.600 0.019 0.000 1.050 955 K CA 1.669 57.971 56.287 0.024 0.000 0.929 955 K CB -0.338 32.173 32.500 0.019 0.000 0.714 955 K HN 0.335 nan 8.250 nan 0.000 0.443 956 E N 0.072 120.284 120.200 0.020 0.000 2.130 956 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 956 E C 2.081 178.688 176.600 0.012 0.000 0.998 956 E CA 1.358 57.767 56.400 0.015 0.000 0.806 956 E CB -0.370 29.341 29.700 0.017 0.000 0.738 956 E HN 0.179 nan 8.360 nan 0.000 0.459 957 V N 0.670 120.593 119.914 0.016 0.000 2.343 957 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 957 V C 2.380 178.477 176.094 0.005 0.000 1.051 957 V CA 1.946 64.251 62.300 0.009 0.000 1.036 957 V CB -0.987 30.843 31.823 0.013 0.000 0.654 957 V HN 0.330 nan 8.190 nan 0.000 0.451 958 G N -0.144 108.661 108.800 0.009 0.000 2.421 958 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 958 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 958 G C 1.584 176.485 174.900 0.003 0.000 1.171 958 G CA 0.953 46.057 45.100 0.006 0.000 0.775 958 G HN 0.454 nan 8.290 nan 0.000 0.543 959 L N 0.874 122.100 121.223 0.004 0.000 2.013 959 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 959 L C 3.435 180.304 176.870 -0.001 0.000 1.073 959 L CA 1.245 56.086 54.840 0.002 0.000 0.753 959 L CB -0.498 41.563 42.059 0.004 0.000 0.890 959 L HN 0.308 nan 8.230 nan 0.000 0.432 960 A N -0.099 122.721 122.820 -0.001 0.000 1.908 960 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 960 A C 2.220 179.799 177.584 -0.009 0.000 1.181 960 A CA 1.924 53.958 52.037 -0.005 0.000 0.627 960 A CB -0.704 18.291 19.000 -0.007 0.000 0.818 960 A HN 0.347 nan 8.150 nan 0.000 0.445 961 L N -0.585 120.633 121.223 -0.009 0.000 2.093 961 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 961 L C 2.354 179.219 176.870 -0.009 0.000 1.085 961 L CA 1.945 56.778 54.840 -0.012 0.000 0.755 961 L CB -0.579 41.474 42.059 -0.010 0.000 0.904 961 L HN 0.378 nan 8.230 nan 0.000 0.435 962 R N -1.223 119.273 120.500 -0.006 0.000 2.073 962 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 962 R C 2.121 178.418 176.300 -0.006 0.000 1.134 962 R CA 1.985 58.082 56.100 -0.005 0.000 0.952 962 R CB -0.468 29.831 30.300 -0.003 0.000 0.850 962 R HN 0.388 nan 8.270 nan 0.000 0.433 963 T N 1.664 116.215 114.554 -0.005 0.000 2.684 963 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 963 T C 1.637 176.333 174.700 -0.006 0.000 1.036 963 T CA 1.426 63.523 62.100 -0.004 0.000 1.148 963 T CB -0.270 68.597 68.868 -0.003 0.000 0.863 963 T HN 0.111 nan 8.240 nan 0.000 0.436 964 L N 1.022 122.240 121.223 -0.009 0.000 1.989 964 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 964 L C 2.199 179.061 176.870 -0.013 0.000 1.071 964 L CA 1.698 56.531 54.840 -0.013 0.000 0.749 964 L CB -0.819 41.229 42.059 -0.019 0.000 0.890 964 L HN 0.272 nan 8.230 nan 0.000 0.431 965 L N -0.722 120.493 121.223 -0.013 0.000 2.046 965 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 965 L C 2.697 179.558 176.870 -0.015 0.000 1.077 965 L CA 1.176 56.007 54.840 -0.015 0.000 0.747 965 L CB -1.096 40.955 42.059 -0.013 0.000 0.896 965 L HN 0.417 nan 8.230 nan 0.000 0.432 966 A N -0.104 122.709 122.820 -0.012 0.000 1.851 966 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 966 A C 2.378 179.954 177.584 -0.013 0.000 1.195 966 A CA 2.615 54.645 52.037 -0.011 0.000 0.622 966 A CB -1.142 17.854 19.000 -0.008 0.000 0.831 966 A HN 0.369 nan 8.150 nan 0.000 0.444 967 T N -0.182 114.367 114.554 -0.010 0.000 2.699 967 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 967 T C 1.873 176.565 174.700 -0.014 0.000 1.036 967 T CA 1.766 63.861 62.100 -0.008 0.000 1.147 967 T CB -0.527 68.340 68.868 -0.001 0.000 0.862 967 T HN 0.190 nan 8.240 nan 0.000 0.446 968 V N 1.835 121.738 119.914 -0.018 0.000 2.343 968 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 968 V C 2.393 178.461 176.094 -0.044 0.000 1.051 968 V CA 1.698 63.981 62.300 -0.028 0.000 1.036 968 V CB -0.613 31.193 31.823 -0.027 0.000 0.654 968 V HN 0.422 nan 8.190 nan 0.000 0.451 969 D N 0.476 120.852 120.400 -0.039 0.000 2.116 969 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 969 D C 1.964 178.233 176.300 -0.052 0.000 0.998 969 D CA 1.539 55.510 54.000 -0.048 0.000 0.836 969 D CB -0.251 40.530 40.800 -0.032 0.000 0.951 969 D HN 0.598 nan 8.370 nan 0.000 0.449 970 E N -0.595 119.584 120.200 -0.035 0.000 2.485 970 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 970 E C 0.971 177.553 176.600 -0.031 0.000 1.098 970 E CA 0.285 56.668 56.400 -0.028 0.000 0.878 970 E CB 0.268 29.959 29.700 -0.016 0.000 0.939 970 E HN 0.171 nan 8.360 nan 0.000 0.503 971 T N -0.273 114.254 114.554 -0.045 0.000 3.058 971 T HA 0.134 4.484 4.350 -0.000 0.000 0.247 971 T C 1.832 176.488 174.700 -0.072 0.000 0.987 971 T CA -0.303 61.773 62.100 -0.040 0.000 1.062 971 T CB 0.148 69.000 68.868 -0.027 0.000 1.048 971 T HN 0.068 nan 8.240 nan 0.000 0.468 972 I N 2.108 122.593 120.570 -0.141 0.000 2.147 972 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 972 I C -0.912 175.028 176.117 -0.296 0.000 1.059 972 I CA 1.791 62.900 61.300 -0.319 0.000 1.320 972 I CB -1.263 36.462 38.000 -0.458 0.000 1.021 972 I HN 0.200 nan 8.210 nan 0.000 0.415 973 P HA -0.173 nan 4.420 nan 0.000 0.216 973 P C 1.680 179.018 177.300 0.063 0.000 1.153 973 P CA 1.475 64.577 63.100 0.003 0.000 0.858 973 P CB -0.040 31.659 31.700 -0.002 0.000 0.789 974 L N -2.375 118.866 121.223 0.030 0.000 2.610 974 L HA 0.023 4.363 4.340 -0.000 0.000 0.232 974 L C 0.955 177.866 176.870 0.068 0.000 1.149 974 L CA 0.179 55.044 54.840 0.043 0.000 0.872 974 L CB -0.685 41.387 42.059 0.022 0.000 0.992 974 L HN -0.002 nan 8.230 nan 0.000 0.447 975 L N -0.579 120.710 121.223 0.110 0.000 2.352 975 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 975 L C -2.213 174.790 176.870 0.223 0.000 1.034 975 L CA -2.284 52.642 54.840 0.142 0.000 0.806 975 L CB 0.493 42.621 42.059 0.114 0.000 1.244 975 L HN -0.302 nan 8.230 nan 0.000 0.447 976 P HA -0.055 nan 4.420 nan 0.000 0.264 976 P C 0.083 177.313 177.300 -0.117 0.000 1.183 976 P CA 0.210 63.321 63.100 0.019 0.000 0.763 976 P CB 0.799 32.506 31.700 0.012 0.000 0.807 977 A N 3.549 126.170 122.820 -0.331 0.000 1.978 977 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 977 A C 2.096 179.436 177.584 -0.407 0.000 1.170 977 A CA 2.143 53.727 52.037 -0.755 0.000 0.636 977 A CB -1.531 17.213 19.000 -0.427 0.000 0.810 977 A HN 0.594 nan 8.150 nan 0.000 0.448 978 S N -0.497 115.098 115.700 -0.174 0.000 2.537 978 S HA -0.107 4.363 4.470 -0.000 0.000 0.240 978 S C 1.526 176.113 174.600 -0.021 0.000 0.981 978 S CA 1.749 59.902 58.200 -0.079 0.000 0.948 978 S CB -0.895 62.278 63.200 -0.044 0.000 0.759 978 S HN 0.826 nan 8.310 nan 0.000 0.531 979 T N -2.482 112.085 114.554 0.021 0.000 2.990 979 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 979 T C 1.353 176.154 174.700 0.167 0.000 1.041 979 T CA 0.031 62.184 62.100 0.089 0.000 1.010 979 T CB -0.818 68.110 68.868 0.100 0.000 1.003 979 T HN 0.620 nan 8.240 nan 0.000 0.499 980 H N 0.692 119.763 119.070 0.003 0.000 2.426 980 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 980 H C 2.573 177.903 175.328 0.002 0.000 1.107 980 H CA 1.176 57.225 56.048 0.003 0.000 1.298 980 H CB 0.122 29.885 29.762 0.003 0.000 1.377 980 H HN 0.180 nan 8.280 nan 0.000 0.519 981 R N 1.360 121.936 120.500 0.127 0.000 2.062 981 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 981 R C 2.154 178.482 176.300 0.047 0.000 1.136 981 R CA 1.419 57.560 56.100 0.068 0.000 0.948 981 R CB -0.315 30.010 30.300 0.042 0.000 0.845 981 R HN 0.316 nan 8.270 nan 0.000 0.430 982 E N -0.193 120.032 120.200 0.043 0.000 2.118 982 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 982 E C 1.899 178.514 176.600 0.024 0.000 0.992 982 E CA 1.506 57.923 56.400 0.029 0.000 0.804 982 E CB -0.081 29.634 29.700 0.026 0.000 0.741 982 E HN 0.388 nan 8.360 nan 0.000 0.458 983 I N 0.489 121.077 120.570 0.031 0.000 2.353 983 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 983 I C 2.123 178.242 176.117 0.003 0.000 1.119 983 I CA 0.997 62.305 61.300 0.012 0.000 1.417 983 I CB -0.177 37.825 38.000 0.004 0.000 1.078 983 I HN 0.059 nan 8.210 nan 0.000 0.421 984 E N 0.158 120.366 120.200 0.012 0.000 2.204 984 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 984 E C 2.040 178.644 176.600 0.007 0.000 0.989 984 E CA 1.179 57.583 56.400 0.007 0.000 0.824 984 E CB 0.040 29.752 29.700 0.020 0.000 0.756 984 E HN 0.274 nan 8.360 nan 0.000 0.477 985 M N -0.229 119.378 119.600 0.011 0.000 2.193 985 M HA 0.029 4.508 4.480 -0.000 0.000 0.265 985 M C 2.034 178.335 176.300 0.003 0.000 1.071 985 M CA 1.100 56.404 55.300 0.008 0.000 1.140 985 M CB -0.211 32.395 32.600 0.010 0.000 1.369 985 M HN 0.109 nan 8.290 nan 0.000 0.423 986 A N -0.725 122.096 122.820 0.002 0.000 1.940 986 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 986 A C 2.091 179.671 177.584 -0.007 0.000 1.176 986 A CA 1.793 53.828 52.037 -0.003 0.000 0.631 986 A CB -0.724 18.273 19.000 -0.004 0.000 0.814 986 A HN 0.610 nan 8.150 nan 0.000 0.446 987 Q N -0.520 119.275 119.800 -0.007 0.000 2.079 987 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 987 Q C 2.033 178.028 176.000 -0.007 0.000 0.974 987 Q CA 1.655 57.452 55.803 -0.010 0.000 0.840 987 Q CB -0.133 28.597 28.738 -0.012 0.000 0.898 987 Q HN 0.658 nan 8.270 nan 0.000 0.430 988 K N 0.232 120.630 120.400 -0.004 0.000 2.148 988 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 988 K C 2.010 178.609 176.600 -0.002 0.000 1.050 988 K CA 0.673 56.959 56.287 -0.002 0.000 0.942 988 K CB -0.119 32.381 32.500 0.001 0.000 0.724 988 K HN 0.093 nan 8.250 nan 0.000 0.446 989 L N 1.491 122.712 121.223 -0.003 0.000 2.083 989 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 989 L C 1.788 178.655 176.870 -0.005 0.000 1.083 989 L CA 1.550 56.388 54.840 -0.003 0.000 0.752 989 L CB -0.284 41.773 42.059 -0.004 0.000 0.899 989 L HN 0.113 nan 8.230 nan 0.000 0.433 990 L N -0.625 120.593 121.223 -0.009 0.000 2.072 990 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 990 L C 2.350 179.216 176.870 -0.007 0.000 1.079 990 L CA 0.998 55.831 54.840 -0.011 0.000 0.752 990 L CB -0.773 41.276 42.059 -0.016 0.000 0.906 990 L HN 0.359 nan 8.230 nan 0.000 0.436 991 N N -0.157 118.540 118.700 -0.005 0.000 2.205 991 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 991 N C 2.106 177.616 175.510 0.000 0.000 1.015 991 N CA 1.801 54.850 53.050 -0.003 0.000 0.862 991 N CB -0.063 38.423 38.487 -0.002 0.000 0.986 991 N HN 0.388 nan 8.380 nan 0.000 0.429 992 S N 0.496 116.196 115.700 0.001 0.000 2.395 992 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 992 S C 1.406 176.009 174.600 0.004 0.000 1.027 992 S CA 0.667 58.869 58.200 0.003 0.000 0.965 992 S CB 0.003 63.205 63.200 0.004 0.000 0.812 992 S HN 0.064 nan 8.310 nan 0.000 0.482 993 D N 1.527 121.928 120.400 0.002 0.000 2.149 993 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 993 D C 1.881 178.184 176.300 0.005 0.000 0.990 993 D CA 1.001 55.003 54.000 0.003 0.000 0.839 993 D CB -0.446 40.353 40.800 -0.003 0.000 0.948 993 D HN 0.387 nan 8.370 nan 0.000 0.460 994 L N 1.002 122.226 121.223 0.002 0.000 2.056 994 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 994 L C 2.242 179.117 176.870 0.009 0.000 1.078 994 L CA 1.913 56.756 54.840 0.005 0.000 0.749 994 L CB -0.956 41.104 42.059 0.003 0.000 0.901 994 L HN 0.027 nan 8.230 nan 0.000 0.433 995 G N -1.092 107.713 108.800 0.007 0.000 2.469 995 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 995 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 995 G C 1.526 176.433 174.900 0.012 0.000 1.150 995 G CA 0.873 45.979 45.100 0.009 0.000 0.763 995 G HN 0.557 nan 8.290 nan 0.000 0.561 996 E N -0.326 119.882 120.200 0.013 0.000 2.152 996 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 996 E C 2.382 178.994 176.600 0.020 0.000 0.983 996 E CA 0.589 57.000 56.400 0.017 0.000 0.818 996 E CB -0.140 29.571 29.700 0.018 0.000 0.758 996 E HN 0.350 nan 8.360 nan 0.000 0.467 997 L N 0.933 122.167 121.223 0.018 0.000 2.093 997 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 997 L C 2.004 178.886 176.870 0.020 0.000 1.085 997 L CA 1.450 56.301 54.840 0.019 0.000 0.755 997 L CB -0.184 41.885 42.059 0.017 0.000 0.904 997 L HN 0.186 nan 8.230 nan 0.000 0.435 998 I N -0.398 120.184 120.570 0.020 0.000 2.439 998 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 998 I C 1.988 178.115 176.117 0.017 0.000 1.139 998 I CA 0.645 61.958 61.300 0.022 0.000 1.438 998 I CB -0.577 37.434 38.000 0.018 0.000 1.085 998 I HN 0.346 nan 8.210 nan 0.000 0.427 999 N N 1.463 120.171 118.700 0.012 0.000 2.025 999 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 999 N C 1.774 177.279 175.510 -0.008 0.000 1.044 999 N CA 1.274 54.326 53.050 0.004 0.000 0.851 999 N CB -0.333 38.161 38.487 0.011 0.000 1.036 999 N HN 0.214 nan 8.380 nan 0.000 0.422 1000 K N 0.951 121.360 120.400 0.014 0.000 2.103 1000 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 1000 K C 2.001 178.600 176.600 -0.000 0.000 1.048 1000 K CA 0.613 56.920 56.287 0.033 0.000 0.930 1000 K CB -0.452 32.090 32.500 0.071 0.000 0.716 1000 K HN 0.360 nan 8.250 nan 0.000 0.444 1001 M N 1.315 120.921 119.600 0.008 0.000 2.067 1001 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 1001 M C 1.844 178.181 176.300 0.061 0.000 1.069 1001 M CA 1.758 57.078 55.300 0.033 0.000 1.117 1001 M CB -0.089 32.555 32.600 0.074 0.000 1.334 1001 M HN -0.023 nan 8.290 nan 0.000 0.407 1002 K N 0.336 120.752 120.400 0.026 0.000 2.103 1002 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 1002 K C 1.928 178.508 176.600 -0.034 0.000 1.048 1002 K CA 1.389 57.682 56.287 0.010 0.000 0.930 1002 K CB -0.306 32.191 32.500 -0.005 0.000 0.716 1002 K HN 0.418 nan 8.250 nan 0.000 0.444 1003 L N 0.252 121.397 121.223 -0.131 0.000 2.027 1003 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 1003 L C 2.589 179.331 176.870 -0.212 0.000 1.074 1003 L CA 1.101 55.740 54.840 -0.335 0.000 0.745 1003 L CB -0.568 40.970 42.059 -0.868 0.000 0.898 1003 L HN 0.198 nan 8.230 nan 0.000 0.433 1004 A N -0.542 122.229 122.820 -0.083 0.000 1.883 1004 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 1004 A C 2.216 179.931 177.584 0.218 0.000 1.186 1004 A CA 1.780 53.891 52.037 0.124 0.000 0.624 1004 A CB -0.583 18.425 19.000 0.014 0.000 0.822 1004 A HN 0.464 nan 8.150 nan 0.000 0.444 1005 Q N -1.176 118.747 119.800 0.205 0.000 2.014 1005 Q HA -0.303 4.037 4.340 -0.000 0.000 0.207 1005 Q C 2.430 178.454 176.000 0.039 0.000 0.993 1005 Q CA 2.040 57.930 55.803 0.146 0.000 0.850 1005 Q CB -0.251 28.534 28.738 0.078 0.000 0.916 1005 Q HN 0.838 nan 8.270 nan 0.000 0.417 1006 Q N -0.258 119.527 119.800 -0.026 0.000 2.077 1006 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 1006 Q C 0.529 176.308 176.000 -0.369 0.000 0.989 1006 Q CA 1.527 57.208 55.803 -0.202 0.000 0.853 1006 Q CB 0.025 28.634 28.738 -0.215 0.000 0.907 1006 Q HN 0.436 nan 8.270 nan 0.000 0.418 1007 Y N -0.469 119.837 120.300 0.009 0.000 2.645 1007 Y HA 0.214 4.764 4.550 -0.000 0.000 0.307 1007 Y C 0.294 176.249 175.900 0.092 0.000 1.151 1007 Y CA -0.563 57.576 58.100 0.066 0.000 1.291 1007 Y CB 0.359 38.896 38.460 0.129 0.000 1.135 1007 Y HN -0.030 nan 8.280 nan 0.000 0.523 1008 V N 1.309 121.295 119.914 0.119 0.000 3.287 1008 V HA -0.090 4.030 4.120 -0.000 0.000 0.306 1008 V C 1.073 177.216 176.094 0.083 0.000 1.103 1008 V CA 0.219 62.590 62.300 0.119 0.000 1.159 1008 V CB 0.575 32.441 31.823 0.073 0.000 1.036 1008 V HN 0.750 nan 8.190 nan 0.000 0.487 1009 M N 1.370 121.017 119.600 0.079 0.000 2.931 1009 M HA -0.153 4.327 4.480 -0.000 0.000 0.190 1009 M C 0.350 176.698 176.300 0.081 0.000 0.626 1009 M CA 1.486 56.822 55.300 0.060 0.000 0.722 1009 M CB -2.979 29.640 32.600 0.031 0.000 2.597 1009 M HN 0.999 nan 8.290 nan 0.000 0.299 1010 T N -2.751 111.878 114.554 0.125 0.000 2.907 1010 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 1010 T C 0.998 175.776 174.700 0.130 0.000 1.066 1010 T CA -0.077 62.110 62.100 0.145 0.000 1.012 1010 T CB 1.893 70.905 68.868 0.241 0.000 1.184 1010 T HN 0.265 nan 8.240 nan 0.000 0.522 1011 S N 0.713 116.471 115.700 0.097 0.000 2.400 1011 S HA -0.085 4.385 4.470 -0.000 0.000 0.232 1011 S C 1.906 176.531 174.600 0.042 0.000 1.025 1011 S CA 0.857 59.089 58.200 0.054 0.000 0.993 1011 S CB -0.981 62.235 63.200 0.027 0.000 0.808 1011 S HN 0.643 nan 8.310 nan 0.000 0.478 1012 L N 0.895 122.164 121.223 0.078 0.000 2.465 1012 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 1012 L C 2.868 179.848 176.870 0.184 0.000 1.145 1012 L CA 0.904 55.772 54.840 0.046 0.000 0.834 1012 L CB -0.638 41.452 42.059 0.052 0.000 0.944 1012 L HN 0.398 nan 8.230 nan 0.000 0.451 1013 Q N 0.530 120.456 119.800 0.210 0.000 2.061 1013 Q HA -0.246 4.093 4.340 -0.000 0.000 0.204 1013 Q C 2.211 178.278 176.000 0.113 0.000 0.984 1013 Q CA 1.758 57.687 55.803 0.210 0.000 0.846 1013 Q CB 0.015 28.858 28.738 0.175 0.000 0.902 1013 Q HN 0.347 nan 8.270 nan 0.000 0.421 1014 Q N -0.211 119.620 119.800 0.053 0.000 2.230 1014 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 1014 Q C 1.842 177.812 176.000 -0.050 0.000 0.963 1014 Q CA 1.461 57.265 55.803 0.001 0.000 0.866 1014 Q CB -0.083 28.654 28.738 -0.002 0.000 0.931 1014 Q HN 0.506 nan 8.270 nan 0.000 0.452 1015 E N 0.147 120.284 120.200 -0.105 0.000 2.046 1015 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 1015 E C 1.426 177.877 176.600 -0.249 0.000 0.982 1015 E CA 1.181 57.447 56.400 -0.224 0.000 0.800 1015 E CB -0.315 29.164 29.700 -0.367 0.000 0.756 1015 E HN 0.310 nan 8.360 nan 0.000 0.449 1016 Y N 0.867 121.131 120.300 -0.060 0.000 2.421 1016 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 1016 Y C 2.074 177.915 175.900 -0.099 0.000 1.136 1016 Y CA 1.115 59.176 58.100 -0.066 0.000 1.255 1016 Y CB -0.051 38.386 38.460 -0.039 0.000 0.991 1016 Y HN 0.032 nan 8.280 nan 0.000 0.552 1017 K N 0.061 120.458 120.400 -0.004 0.000 2.155 1017 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 1017 K C 1.927 178.483 176.600 -0.073 0.000 1.052 1017 K CA 0.893 57.119 56.287 -0.101 0.000 0.948 1017 K CB 0.010 32.438 32.500 -0.120 0.000 0.728 1017 K HN 0.245 nan 8.250 nan 0.000 0.448 1018 K N 0.775 121.138 120.400 -0.062 0.000 2.097 1018 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 1018 K C 2.067 178.639 176.600 -0.046 0.000 1.050 1018 K CA 1.147 57.398 56.287 -0.059 0.000 0.938 1018 K CB 0.017 32.474 32.500 -0.073 0.000 0.718 1018 K HN 0.257 nan 8.250 nan 0.000 0.442 1019 Q N 0.265 120.044 119.800 -0.035 0.000 2.167 1019 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 1019 Q C 2.109 178.114 176.000 0.008 0.000 0.970 1019 Q CA 1.120 56.920 55.803 -0.005 0.000 0.855 1019 Q CB -0.053 28.705 28.738 0.033 0.000 0.911 1019 Q HN 0.315 nan 8.270 nan 0.000 0.438 1020 M N 0.111 119.708 119.600 -0.006 0.000 2.175 1020 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 1020 M C 2.005 178.300 176.300 -0.008 0.000 1.063 1020 M CA 1.281 56.571 55.300 -0.017 0.000 1.119 1020 M CB -0.103 32.452 32.600 -0.075 0.000 1.377 1020 M HN 0.233 nan 8.290 nan 0.000 0.415 1021 L N -0.960 120.254 121.223 -0.015 0.000 2.046 1021 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 1021 L C 2.468 179.357 176.870 0.032 0.000 1.077 1021 L CA 1.338 56.180 54.840 0.003 0.000 0.747 1021 L CB -1.038 41.012 42.059 -0.016 0.000 0.896 1021 L HN 0.295 nan 8.230 nan 0.000 0.432 1022 T N -0.101 114.461 114.554 0.012 0.000 2.708 1022 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 1022 T C 2.000 176.738 174.700 0.064 0.000 1.037 1022 T CA 1.358 63.474 62.100 0.027 0.000 1.146 1022 T CB -0.187 68.680 68.868 -0.003 0.000 0.865 1022 T HN 0.448 nan 8.240 nan 0.000 0.435 1023 A N 1.610 124.454 122.820 0.041 0.000 1.865 1023 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 1023 A C 2.664 180.273 177.584 0.042 0.000 1.191 1023 A CA 2.137 54.196 52.037 0.038 0.000 0.623 1023 A CB -1.309 17.707 19.000 0.026 0.000 0.826 1023 A HN 0.518 nan 8.150 nan 0.000 0.444 1024 A N -1.476 121.369 122.820 0.041 0.000 1.940 1024 A HA -0.263 4.056 4.320 -0.000 0.000 0.219 1024 A C 2.151 179.759 177.584 0.041 0.000 1.176 1024 A CA 1.920 53.977 52.037 0.033 0.000 0.631 1024 A CB -0.972 18.047 19.000 0.031 0.000 0.814 1024 A HN 0.783 nan 8.150 nan 0.000 0.446 1025 H N -0.053 119.010 119.070 -0.012 0.000 2.357 1025 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 1025 H C 2.294 177.614 175.328 -0.013 0.000 1.082 1025 H CA 1.599 57.638 56.048 -0.014 0.000 1.342 1025 H CB -0.198 29.555 29.762 -0.014 0.000 1.389 1025 H HN 0.415 nan 8.280 nan 0.000 0.511 1026 A N 1.471 124.329 122.820 0.064 0.000 1.883 1026 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 1026 A C 2.527 180.081 177.584 -0.050 0.000 1.186 1026 A CA 1.484 53.530 52.037 0.015 0.000 0.624 1026 A CB -0.902 18.123 19.000 0.043 0.000 0.822 1026 A HN 0.420 nan 8.150 nan 0.000 0.444 1027 L N -0.150 121.050 121.223 -0.038 0.000 2.042 1027 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 1027 L C 2.658 179.480 176.870 -0.080 0.000 1.076 1027 L CA 2.300 57.114 54.840 -0.045 0.000 0.749 1027 L CB -1.026 41.018 42.059 -0.025 0.000 0.893 1027 L HN 0.362 nan 8.230 nan 0.000 0.432 1028 A N -1.249 121.499 122.820 -0.120 0.000 1.877 1028 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 1028 A C 2.258 179.739 177.584 -0.171 0.000 1.186 1028 A CA 1.961 53.909 52.037 -0.148 0.000 0.620 1028 A CB -1.082 17.809 19.000 -0.182 0.000 0.822 1028 A HN 0.304 nan 8.150 nan 0.000 0.443 1029 V N 0.724 120.499 119.914 -0.232 0.000 2.407 1029 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 1029 V C 1.994 178.026 176.094 -0.102 0.000 1.055 1029 V CA 2.272 64.463 62.300 -0.182 0.000 1.049 1029 V CB -0.801 30.910 31.823 -0.187 0.000 0.662 1029 V HN 0.486 nan 8.190 nan 0.000 0.455 1030 D N 0.292 120.643 120.400 -0.083 0.000 2.224 1030 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 1030 D C 2.173 178.441 176.300 -0.054 0.000 0.965 1030 D CA 1.362 55.330 54.000 -0.053 0.000 0.852 1030 D CB -0.176 40.602 40.800 -0.037 0.000 0.947 1030 D HN 0.448 nan 8.370 nan 0.000 0.494 1031 A N 0.859 123.638 122.820 -0.068 0.000 1.969 1031 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 1031 A C 2.011 179.549 177.584 -0.077 0.000 1.169 1031 A CA 1.118 53.115 52.037 -0.067 0.000 0.635 1031 A CB -0.211 18.744 19.000 -0.075 0.000 0.810 1031 A HN 0.118 nan 8.150 nan 0.000 0.445 1032 K N -0.189 120.158 120.400 -0.089 0.000 2.228 1032 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 1032 K C 1.400 177.965 176.600 -0.059 0.000 1.051 1032 K CA 0.929 57.161 56.287 -0.091 0.000 0.960 1032 K CB -0.087 32.354 32.500 -0.098 0.000 0.743 1032 K HN 0.336 nan 8.250 nan 0.000 0.458 1033 N N 1.144 119.816 118.700 -0.047 0.000 2.270 1033 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 1033 N C 1.726 177.224 175.510 -0.020 0.000 1.016 1033 N CA 0.684 53.717 53.050 -0.028 0.000 0.870 1033 N CB -0.024 38.449 38.487 -0.023 0.000 0.979 1033 N HN 0.090 nan 8.380 nan 0.000 0.431 1034 L N 0.836 122.043 121.223 -0.027 0.000 2.056 1034 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 1034 L C 2.074 178.937 176.870 -0.013 0.000 1.078 1034 L CA 1.153 55.982 54.840 -0.019 0.000 0.749 1034 L CB -0.687 41.357 42.059 -0.024 0.000 0.901 1034 L HN 0.038 nan 8.230 nan 0.000 0.433 1035 L N -0.317 120.892 121.223 -0.024 0.000 2.042 1035 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 1035 L C 2.010 178.888 176.870 0.015 0.000 1.076 1035 L CA 1.977 56.811 54.840 -0.010 0.000 0.749 1035 L CB -0.949 41.079 42.059 -0.053 0.000 0.893 1035 L HN 0.339 nan 8.230 nan 0.000 0.432 1036 D N -1.072 119.331 120.400 0.005 0.000 2.219 1036 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 1036 D C 2.322 178.633 176.300 0.019 0.000 0.970 1036 D CA 1.305 55.315 54.000 0.017 0.000 0.851 1036 D CB -0.039 40.766 40.800 0.009 0.000 0.943 1036 D HN 0.301 nan 8.370 nan 0.000 0.488 1037 V N 1.213 121.135 119.914 0.013 0.000 2.283 1037 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 1037 V C 2.517 178.624 176.094 0.022 0.000 1.039 1037 V CA 0.898 63.208 62.300 0.016 0.000 1.016 1037 V CB -0.215 31.615 31.823 0.012 0.000 0.650 1037 V HN 0.153 nan 8.190 nan 0.000 0.449 1038 I N 0.313 120.895 120.570 0.020 0.000 2.423 1038 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 1038 I C 2.049 178.185 176.117 0.033 0.000 1.151 1038 I CA 1.511 62.825 61.300 0.024 0.000 1.421 1038 I CB -0.437 37.576 38.000 0.021 0.000 1.079 1038 I HN 0.370 nan 8.210 nan 0.000 0.431 1039 D N 0.072 120.495 120.400 0.038 0.000 2.162 1039 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 1039 D C 2.268 178.587 176.300 0.032 0.000 0.967 1039 D CA 0.742 54.767 54.000 0.042 0.000 0.840 1039 D CB -0.153 40.681 40.800 0.056 0.000 0.972 1039 D HN 0.183 nan 8.370 nan 0.000 0.482 1040 Q N 0.383 120.201 119.800 0.028 0.000 2.124 1040 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 1040 Q C 2.046 178.061 176.000 0.025 0.000 0.977 1040 Q CA 1.071 56.888 55.803 0.024 0.000 0.850 1040 Q CB -0.376 28.375 28.738 0.021 0.000 0.901 1040 Q HN 0.256 nan 8.270 nan 0.000 0.429 1041 A N 0.631 123.469 122.820 0.030 0.000 1.873 1041 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 1041 A C 2.164 179.768 177.584 0.033 0.000 1.186 1041 A CA 1.361 53.419 52.037 0.036 0.000 0.616 1041 A CB -0.422 18.605 19.000 0.046 0.000 0.823 1041 A HN 0.272 nan 8.150 nan 0.000 0.442 1042 R N -0.451 120.067 120.500 0.030 0.000 2.105 1042 R HA -0.047 4.293 4.340 -0.000 0.000 0.239 1042 R C 1.957 178.268 176.300 0.020 0.000 1.135 1042 R CA 1.433 57.548 56.100 0.025 0.000 0.967 1042 R CB -0.460 29.853 30.300 0.023 0.000 0.861 1042 R HN 0.519 nan 8.270 nan 0.000 0.442 1043 L N 0.272 121.507 121.223 0.019 0.000 2.156 1043 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 1043 L C 2.429 179.307 176.870 0.013 0.000 1.095 1043 L CA 1.143 55.992 54.840 0.014 0.000 0.770 1043 L CB -0.312 41.755 42.059 0.014 0.000 0.914 1043 L HN 0.149 nan 8.230 nan 0.000 0.439 1044 K N -0.114 120.296 120.400 0.016 0.000 2.025 1044 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 1044 K C 2.146 178.754 176.600 0.014 0.000 1.049 1044 K CA 1.566 57.861 56.287 0.014 0.000 0.933 1044 K CB -0.078 32.432 32.500 0.016 0.000 0.714 1044 K HN 0.088 nan 8.250 nan 0.000 0.438 1045 M N 0.903 120.514 119.600 0.019 0.000 2.213 1045 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 1045 M C 1.463 177.771 176.300 0.013 0.000 1.062 1045 M CA 1.500 56.811 55.300 0.019 0.000 1.105 1045 M CB 0.023 32.638 32.600 0.026 0.000 1.385 1045 M HN 0.067 nan 8.290 nan 0.000 0.417 1046 L N -0.040 121.190 121.223 0.011 0.000 2.599 1046 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 1046 L C 1.161 178.035 176.870 0.006 0.000 1.141 1046 L CA 0.007 54.851 54.840 0.008 0.000 0.877 1046 L CB -1.383 40.680 42.059 0.006 0.000 1.009 1046 L HN 0.614 nan 8.230 nan 0.000 0.447 1047 G N 0.000 108.804 108.800 0.007 0.000 5.446 1047 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G CA 0.000 45.103 45.100 0.005 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925