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 1k05_1_B DATA FIRST_RESID 906 DATA SEQUENCE PQEISPPPTA NLDRSNDKVY ENVTGLVKAV IEMSSKIQPA PPEEYVPMVK DATA SEQUENCE EVGLALRTLL ATVDETIPLL PASTHREIEM AQKLLNSDLG ELINKMKLAQ DATA SEQUENCE QYVMTSLQQE YKKQMLTAAH ALAVDAKNLL DVIDQARLKM LG 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 906 P HA 0.000 nan 4.420 nan 0.000 0.216 906 P C 0.000 177.306 177.300 0.009 0.000 1.155 906 P CA 0.000 63.101 63.100 0.001 0.000 0.800 906 P CB 0.000 31.700 31.700 0.000 0.000 0.726 907 Q N 0.414 120.219 119.800 0.009 0.000 2.230 907 Q HA 0.669 5.008 4.340 -0.000 0.000 0.248 907 Q C -0.629 175.379 176.000 0.013 0.000 0.915 907 Q CA -0.354 55.458 55.803 0.014 0.000 0.900 907 Q CB 1.629 30.373 28.738 0.010 0.000 1.229 907 Q HN 0.288 nan 8.270 nan 0.000 0.439 908 E N 2.042 122.252 120.200 0.016 0.000 2.565 908 E HA 0.247 4.597 4.350 -0.000 0.000 0.343 908 E C -1.761 174.846 176.600 0.011 0.000 0.968 908 E CA -0.176 56.231 56.400 0.012 0.000 0.773 908 E CB 0.223 29.930 29.700 0.011 0.000 1.513 908 E HN 0.677 nan 8.360 nan 0.000 0.384 909 I N 0.511 121.086 120.570 0.009 0.000 2.793 909 I HA 0.886 5.056 4.170 -0.000 0.000 0.313 909 I C -0.201 175.918 176.117 0.003 0.000 0.998 909 I CA -0.754 60.550 61.300 0.007 0.000 1.140 909 I CB 2.087 40.093 38.000 0.009 0.000 1.327 909 I HN 0.414 nan 8.210 nan 0.000 0.491 910 S N 1.898 117.598 115.700 0.001 0.000 2.595 910 S HA 0.770 5.240 4.470 -0.000 0.000 0.281 910 S C -2.621 171.981 174.600 0.003 0.000 1.117 910 S CA -0.996 57.204 58.200 0.000 0.000 0.873 910 S CB 0.946 64.143 63.200 -0.005 0.000 1.108 910 S HN 0.662 nan 8.310 nan 0.000 0.477 911 P HA 0.466 nan 4.420 nan 0.000 0.274 911 P C -2.660 174.649 177.300 0.015 0.000 1.260 911 P CA -1.023 62.084 63.100 0.011 0.000 0.793 911 P CB -0.737 30.971 31.700 0.012 0.000 1.048 912 P HA 0.218 nan 4.420 nan 0.000 0.271 912 P C -2.351 174.977 177.300 0.047 0.000 1.218 912 P CA -0.942 62.178 63.100 0.034 0.000 0.780 912 P CB -0.986 30.737 31.700 0.037 0.000 0.901 913 P HA -0.067 nan 4.420 nan 0.000 0.261 913 P C 0.167 177.520 177.300 0.089 0.000 1.165 913 P CA 0.352 63.513 63.100 0.102 0.000 0.759 913 P CB -0.089 31.744 31.700 0.222 0.000 0.772 914 T N 2.093 116.686 114.554 0.065 0.000 2.897 914 T HA 0.024 4.374 4.350 -0.000 0.000 0.304 914 T C 0.970 175.693 174.700 0.038 0.000 1.051 914 T CA 0.434 62.560 62.100 0.043 0.000 1.132 914 T CB -0.063 68.827 68.868 0.035 0.000 1.066 914 T HN 0.425 nan 8.240 nan 0.000 0.518 915 A N 4.427 127.259 122.820 0.019 0.000 2.545 915 A HA 0.301 4.621 4.320 -0.000 0.000 0.277 915 A C 1.112 178.694 177.584 -0.003 0.000 1.301 915 A CA -0.512 51.527 52.037 0.003 0.000 0.935 915 A CB -0.008 18.993 19.000 0.002 0.000 1.093 915 A HN 0.842 nan 8.150 nan 0.000 0.519 916 N N 0.532 119.234 118.700 0.003 0.000 2.380 916 N HA 0.344 5.084 4.740 -0.000 0.000 0.255 916 N C -1.014 174.495 175.510 -0.002 0.000 1.158 916 N CA 0.341 53.391 53.050 0.000 0.000 0.878 916 N CB 0.751 39.242 38.487 0.005 0.000 1.138 916 N HN 0.380 nan 8.380 nan 0.000 0.509 917 L N 0.052 121.268 121.223 -0.011 0.000 2.482 917 L HA 0.257 4.597 4.340 -0.000 0.000 0.263 917 L C -0.889 175.954 176.870 -0.046 0.000 0.957 917 L CA -0.916 53.914 54.840 -0.017 0.000 0.836 917 L CB 2.849 44.908 42.059 0.001 0.000 1.324 917 L HN -0.171 nan 8.230 nan 0.000 0.406 918 D N 2.280 122.653 120.400 -0.045 0.000 2.339 918 D HA 0.140 4.780 4.640 -0.000 0.000 0.256 918 D C 0.705 176.948 176.300 -0.095 0.000 1.214 918 D CA -0.125 53.836 54.000 -0.065 0.000 0.877 918 D CB 0.928 41.702 40.800 -0.043 0.000 1.111 918 D HN 0.256 nan 8.370 nan 0.000 0.478 919 R N 2.417 122.820 120.500 -0.162 0.000 2.320 919 R HA 0.010 4.350 4.340 -0.000 0.000 0.211 919 R C 1.628 177.834 176.300 -0.158 0.000 0.931 919 R CA 0.176 56.131 56.100 -0.242 0.000 1.071 919 R CB -0.549 29.440 30.300 -0.517 0.000 1.025 919 R HN 0.496 nan 8.270 nan 0.000 0.495 920 S N 0.895 116.537 115.700 -0.098 0.000 2.399 920 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 920 S C 1.019 175.596 174.600 -0.039 0.000 1.022 920 S CA 0.761 58.923 58.200 -0.062 0.000 0.983 920 S CB 0.027 63.200 63.200 -0.046 0.000 0.803 920 S HN 0.210 nan 8.310 nan 0.000 0.480 921 N N 1.315 119.996 118.700 -0.032 0.000 2.497 921 N HA 0.212 4.952 4.740 -0.000 0.000 0.284 921 N C -1.465 174.045 175.510 -0.000 0.000 1.459 921 N CA -0.089 52.954 53.050 -0.012 0.000 0.899 921 N CB 0.626 39.107 38.487 -0.009 0.000 1.316 921 N HN 0.345 nan 8.380 nan 0.000 0.500 922 D N 1.319 121.720 120.400 0.001 0.000 2.456 922 D HA 0.131 4.771 4.640 -0.000 0.000 0.219 922 D C 1.002 177.350 176.300 0.079 0.000 1.126 922 D CA -0.178 53.848 54.000 0.042 0.000 0.890 922 D CB 0.893 41.724 40.800 0.051 0.000 1.025 922 D HN -0.192 nan 8.370 nan 0.000 0.511 923 K N 2.092 122.524 120.400 0.054 0.000 2.097 923 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 923 K C 1.813 178.448 176.600 0.060 0.000 1.050 923 K CA 0.590 56.907 56.287 0.049 0.000 0.938 923 K CB -0.118 32.398 32.500 0.026 0.000 0.718 923 K HN 0.291 nan 8.250 nan 0.000 0.442 924 V N 0.639 120.588 119.914 0.058 0.000 2.332 924 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 924 V C 2.176 178.299 176.094 0.049 0.000 1.055 924 V CA 1.776 64.100 62.300 0.039 0.000 1.038 924 V CB -0.593 31.248 31.823 0.032 0.000 0.651 924 V HN 0.229 nan 8.190 nan 0.000 0.450 925 Y N 0.843 121.136 120.300 -0.011 0.000 2.145 925 Y HA -0.247 4.304 4.550 0.000 0.000 0.286 925 Y C 2.715 178.609 175.900 -0.010 0.000 1.145 925 Y CA 2.288 60.382 58.100 -0.010 0.000 1.148 925 Y CB -0.184 38.271 38.460 -0.009 0.000 0.981 925 Y HN 0.402 nan 8.280 nan 0.000 0.507 926 E N -0.204 120.123 120.200 0.212 0.000 2.017 926 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 926 E C 1.876 178.501 176.600 0.042 0.000 0.997 926 E CA 1.662 58.137 56.400 0.125 0.000 0.804 926 E CB -0.282 29.471 29.700 0.088 0.000 0.757 926 E HN 0.433 nan 8.360 nan 0.000 0.448 927 N N 0.373 119.087 118.700 0.024 0.000 2.061 927 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 927 N C 1.899 177.390 175.510 -0.033 0.000 1.030 927 N CA 1.643 54.691 53.050 -0.004 0.000 0.856 927 N CB -0.597 37.887 38.487 -0.004 0.000 1.023 927 N HN 0.074 nan 8.380 nan 0.000 0.424 928 V N 0.750 120.624 119.914 -0.066 0.000 2.252 928 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 928 V C 2.164 178.193 176.094 -0.109 0.000 1.056 928 V CA 2.145 64.378 62.300 -0.112 0.000 1.022 928 V CB -1.161 30.545 31.823 -0.195 0.000 0.641 928 V HN 0.399 nan 8.190 nan 0.000 0.445 929 T N 0.396 114.883 114.554 -0.111 0.000 2.580 929 T HA -0.204 4.146 4.350 -0.000 0.000 0.265 929 T C 1.943 176.623 174.700 -0.034 0.000 1.063 929 T CA 1.907 63.967 62.100 -0.066 0.000 1.170 929 T CB -1.079 67.788 68.868 -0.002 0.000 0.863 929 T HN 0.633 nan 8.240 nan 0.000 0.418 930 G N 1.820 110.612 108.800 -0.014 0.000 2.599 930 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 930 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 930 G C 1.539 176.430 174.900 -0.016 0.000 1.193 930 G CA 1.462 46.557 45.100 -0.008 0.000 0.778 930 G HN 0.447 nan 8.290 nan 0.000 0.589 931 L N 0.726 121.933 121.223 -0.026 0.000 1.990 931 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 931 L C 2.990 179.841 176.870 -0.033 0.000 1.072 931 L CA 2.050 56.873 54.840 -0.028 0.000 0.755 931 L CB -0.701 41.335 42.059 -0.038 0.000 0.889 931 L HN 0.118 nan 8.230 nan 0.000 0.432 932 V N -0.241 119.644 119.914 -0.048 0.000 2.332 932 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 932 V C 2.635 178.712 176.094 -0.029 0.000 1.055 932 V CA 2.226 64.495 62.300 -0.051 0.000 1.038 932 V CB -0.801 30.981 31.823 -0.069 0.000 0.651 932 V HN 0.477 nan 8.190 nan 0.000 0.450 933 K N 0.173 120.561 120.400 -0.020 0.000 2.032 933 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 933 K C 2.375 178.975 176.600 -0.001 0.000 1.048 933 K CA 1.577 57.861 56.287 -0.007 0.000 0.927 933 K CB -0.532 31.967 32.500 -0.001 0.000 0.712 933 K HN 0.473 nan 8.250 nan 0.000 0.441 934 A N 1.149 123.968 122.820 -0.002 0.000 1.892 934 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 934 A C 2.387 179.976 177.584 0.007 0.000 1.188 934 A CA 2.002 54.042 52.037 0.005 0.000 0.631 934 A CB -0.922 18.081 19.000 0.003 0.000 0.822 934 A HN 0.111 nan 8.150 nan 0.000 0.447 935 V N 0.018 119.932 119.914 -0.000 0.000 2.392 935 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 935 V C 2.391 178.493 176.094 0.013 0.000 1.059 935 V CA 2.005 64.307 62.300 0.004 0.000 1.051 935 V CB -0.738 31.079 31.823 -0.011 0.000 0.658 935 V HN 0.572 nan 8.190 nan 0.000 0.455 936 I N 0.023 120.598 120.570 0.008 0.000 2.252 936 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 936 I C 2.606 178.734 176.117 0.018 0.000 1.102 936 I CA 1.853 63.162 61.300 0.015 0.000 1.385 936 I CB -0.236 37.769 38.000 0.010 0.000 1.064 936 I HN 0.379 nan 8.210 nan 0.000 0.414 937 E N 1.189 121.399 120.200 0.017 0.000 2.017 937 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 937 E C 2.342 178.958 176.600 0.026 0.000 0.997 937 E CA 1.542 57.955 56.400 0.021 0.000 0.804 937 E CB -0.217 29.496 29.700 0.021 0.000 0.757 937 E HN 0.243 nan 8.360 nan 0.000 0.448 938 M N 0.788 120.405 119.600 0.028 0.000 2.089 938 M HA -0.239 4.241 4.480 -0.000 0.000 0.257 938 M C 2.373 178.689 176.300 0.026 0.000 1.071 938 M CA 2.549 57.870 55.300 0.035 0.000 1.096 938 M CB -0.558 32.062 32.600 0.034 0.000 1.330 938 M HN 0.336 nan 8.290 nan 0.000 0.403 939 S N -0.275 115.437 115.700 0.021 0.000 2.402 939 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 939 S C 1.867 176.475 174.600 0.013 0.000 1.021 939 S CA 1.533 59.741 58.200 0.014 0.000 0.974 939 S CB -0.935 62.278 63.200 0.023 0.000 0.800 939 S HN 0.712 nan 8.310 nan 0.000 0.484 940 S N 1.351 117.062 115.700 0.018 0.000 2.515 940 S HA 0.123 4.593 4.470 -0.000 0.000 0.231 940 S C 1.609 176.221 174.600 0.020 0.000 0.987 940 S CA 0.250 58.460 58.200 0.017 0.000 0.936 940 S CB -0.218 62.993 63.200 0.018 0.000 0.766 940 S HN 0.537 nan 8.310 nan 0.000 0.528 941 K N 0.336 120.752 120.400 0.027 0.000 2.387 941 K HA 0.379 4.699 4.320 -0.000 0.000 0.197 941 K C 1.859 178.486 176.600 0.045 0.000 1.127 941 K CA -0.031 56.278 56.287 0.037 0.000 0.950 941 K CB -0.314 32.214 32.500 0.047 0.000 1.017 941 K HN 0.296 nan 8.250 nan 0.000 0.519 942 I N 2.543 123.134 120.570 0.034 0.000 2.074 942 I HA -0.420 3.750 4.170 -0.000 0.000 0.238 942 I C 2.314 178.438 176.117 0.011 0.000 1.037 942 I CA 1.788 63.098 61.300 0.015 0.000 1.301 942 I CB -0.257 37.707 38.000 -0.061 0.000 1.016 942 I HN 0.300 nan 8.210 nan 0.000 0.400 943 Q N -0.012 119.784 119.800 -0.005 0.000 2.124 943 Q HA -0.203 4.137 4.340 -0.000 0.000 0.215 943 Q C -1.106 174.911 176.000 0.028 0.000 1.015 943 Q CA 1.638 57.441 55.803 -0.001 0.000 0.890 943 Q CB -1.948 26.788 28.738 -0.003 0.000 0.966 943 Q HN 0.515 nan 8.270 nan 0.000 0.412 944 P HA 0.443 nan 4.420 nan 0.000 0.201 944 P C -1.636 175.711 177.300 0.079 0.000 1.882 944 P CA -0.037 63.095 63.100 0.053 0.000 1.129 944 P CB 1.074 32.796 31.700 0.037 0.000 1.794 945 A N 2.534 125.430 122.820 0.127 0.000 2.540 945 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 945 A C -3.220 174.506 177.584 0.237 0.000 1.056 945 A CA -1.674 50.461 52.037 0.163 0.000 0.700 945 A CB 1.314 20.427 19.000 0.189 0.000 1.280 945 A HN 0.020 nan 8.150 nan 0.000 0.398 946 P HA 0.409 nan 4.420 nan 0.000 0.281 946 P C -2.153 174.975 177.300 -0.288 0.000 1.249 946 P CA -1.534 61.566 63.100 -0.000 0.000 0.810 946 P CB 0.565 32.250 31.700 -0.025 0.000 1.008 947 P HA -0.258 nan 4.420 nan 0.000 0.218 947 P C 0.869 177.791 177.300 -0.631 0.000 1.150 947 P CA 1.688 64.099 63.100 -1.148 0.000 0.841 947 P CB -0.195 31.172 31.700 -0.554 0.000 0.784 948 E N -0.550 119.461 120.200 -0.316 0.000 2.265 948 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 948 E C 1.767 178.286 176.600 -0.135 0.000 0.996 948 E CA 1.081 57.376 56.400 -0.176 0.000 0.832 948 E CB -0.532 29.105 29.700 -0.104 0.000 0.756 948 E HN 0.503 nan 8.360 nan 0.000 0.491 949 E N -0.411 119.707 120.200 -0.137 0.000 2.099 949 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 949 E C 1.900 178.519 176.600 0.032 0.000 0.962 949 E CA 0.696 57.078 56.400 -0.029 0.000 0.826 949 E CB -0.162 29.553 29.700 0.026 0.000 0.788 949 E HN 0.490 nan 8.360 nan 0.000 0.461 950 Y N 0.047 120.356 120.300 0.015 0.000 2.395 950 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 950 Y C 2.036 177.945 175.900 0.015 0.000 1.123 950 Y CA 0.112 58.222 58.100 0.017 0.000 1.227 950 Y CB -0.793 37.681 38.460 0.023 0.000 1.012 950 Y HN -0.255 nan 8.280 nan 0.000 0.552 951 V N 3.041 122.951 119.914 -0.007 0.000 2.343 951 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 951 V C -0.073 176.049 176.094 0.047 0.000 1.051 951 V CA 2.363 64.693 62.300 0.050 0.000 1.036 951 V CB -1.613 30.177 31.823 -0.055 0.000 0.654 951 V HN 0.352 nan 8.190 nan 0.000 0.451 952 P HA -0.147 nan 4.420 nan 0.000 0.221 952 P C 1.819 179.144 177.300 0.041 0.000 1.150 952 P CA 1.478 64.590 63.100 0.020 0.000 0.800 952 P CB -0.017 31.684 31.700 0.003 0.000 0.787 953 M N -0.582 119.059 119.600 0.069 0.000 2.086 953 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 953 M C 2.193 178.532 176.300 0.064 0.000 1.067 953 M CA 1.614 56.957 55.300 0.072 0.000 1.116 953 M CB -0.846 31.816 32.600 0.103 0.000 1.348 953 M HN -0.226 nan 8.290 nan 0.000 0.407 954 V N 0.254 120.218 119.914 0.084 0.000 2.407 954 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 954 V C 2.261 178.380 176.094 0.043 0.000 1.055 954 V CA 1.726 64.064 62.300 0.064 0.000 1.049 954 V CB -0.693 31.179 31.823 0.081 0.000 0.662 954 V HN 0.440 nan 8.190 nan 0.000 0.455 955 K N -0.194 120.231 120.400 0.040 0.000 2.009 955 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 955 K C 2.290 178.902 176.600 0.020 0.000 1.049 955 K CA 1.699 58.001 56.287 0.025 0.000 0.929 955 K CB -0.164 32.348 32.500 0.020 0.000 0.714 955 K HN 0.372 nan 8.250 nan 0.000 0.440 956 E N 0.298 120.511 120.200 0.021 0.000 2.114 956 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 956 E C 2.064 178.672 176.600 0.013 0.000 1.008 956 E CA 1.351 57.760 56.400 0.016 0.000 0.810 956 E CB -0.324 29.387 29.700 0.018 0.000 0.739 956 E HN 0.148 nan 8.360 nan 0.000 0.456 957 V N 0.765 120.688 119.914 0.016 0.000 2.255 957 V HA -0.244 3.875 4.120 -0.000 0.000 0.247 957 V C 2.465 178.563 176.094 0.006 0.000 1.051 957 V CA 2.137 64.443 62.300 0.010 0.000 1.018 957 V CB -1.194 30.637 31.823 0.014 0.000 0.641 957 V HN 0.358 nan 8.190 nan 0.000 0.445 958 G N 0.052 108.858 108.800 0.010 0.000 2.446 958 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 958 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 958 G C 1.606 176.508 174.900 0.004 0.000 1.168 958 G CA 1.257 46.361 45.100 0.007 0.000 0.771 958 G HN 0.482 nan 8.290 nan 0.000 0.551 959 L N 1.436 122.662 121.223 0.005 0.000 2.042 959 L HA 0.079 4.418 4.340 -0.000 0.000 0.210 959 L C 2.960 179.831 176.870 0.001 0.000 1.076 959 L CA 2.411 57.253 54.840 0.003 0.000 0.749 959 L CB -0.813 41.249 42.059 0.005 0.000 0.893 959 L HN 0.227 nan 8.230 nan 0.000 0.432 960 A N -0.376 122.444 122.820 0.001 0.000 1.877 960 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 960 A C 2.287 179.866 177.584 -0.007 0.000 1.186 960 A CA 1.955 53.990 52.037 -0.003 0.000 0.620 960 A CB -1.148 17.849 19.000 -0.004 0.000 0.822 960 A HN 0.538 nan 8.150 nan 0.000 0.443 961 L N 0.027 121.245 121.223 -0.008 0.000 2.042 961 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 961 L C 2.501 179.365 176.870 -0.010 0.000 1.076 961 L CA 2.059 56.892 54.840 -0.011 0.000 0.749 961 L CB -0.536 41.517 42.059 -0.009 0.000 0.893 961 L HN 0.368 nan 8.230 nan 0.000 0.432 962 R N -1.195 119.302 120.500 -0.006 0.000 2.082 962 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 962 R C 2.090 178.386 176.300 -0.006 0.000 1.136 962 R CA 2.108 58.205 56.100 -0.005 0.000 0.935 962 R CB -1.273 29.026 30.300 -0.002 0.000 0.842 962 R HN 0.398 nan 8.270 nan 0.000 0.430 963 T N 2.211 116.763 114.554 -0.004 0.000 2.620 963 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 963 T C 1.797 176.493 174.700 -0.006 0.000 1.044 963 T CA 1.751 63.849 62.100 -0.004 0.000 1.161 963 T CB -0.406 68.461 68.868 -0.002 0.000 0.862 963 T HN 0.116 nan 8.240 nan 0.000 0.438 964 L N 0.843 122.060 121.223 -0.010 0.000 1.970 964 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 964 L C 2.302 179.162 176.870 -0.016 0.000 1.071 964 L CA 1.692 56.523 54.840 -0.015 0.000 0.751 964 L CB -0.841 41.204 42.059 -0.023 0.000 0.889 964 L HN 0.273 nan 8.230 nan 0.000 0.432 965 L N -0.535 120.679 121.223 -0.016 0.000 1.990 965 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 965 L C 2.728 179.589 176.870 -0.015 0.000 1.072 965 L CA 1.551 56.381 54.840 -0.016 0.000 0.755 965 L CB -1.160 40.891 42.059 -0.013 0.000 0.889 965 L HN 0.454 nan 8.230 nan 0.000 0.432 966 A N -0.420 122.394 122.820 -0.011 0.000 1.884 966 A HA -0.285 4.034 4.320 -0.000 0.000 0.219 966 A C 2.370 179.948 177.584 -0.011 0.000 1.197 966 A CA 2.765 54.796 52.037 -0.009 0.000 0.637 966 A CB -1.195 17.802 19.000 -0.005 0.000 0.827 966 A HN 0.438 nan 8.150 nan 0.000 0.450 967 T N -0.329 114.219 114.554 -0.009 0.000 2.720 967 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 967 T C 1.857 176.548 174.700 -0.016 0.000 1.037 967 T CA 1.663 63.758 62.100 -0.008 0.000 1.144 967 T CB -0.492 68.374 68.868 -0.003 0.000 0.864 967 T HN 0.190 nan 8.240 nan 0.000 0.444 968 V N 2.063 121.964 119.914 -0.021 0.000 2.490 968 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 968 V C 2.319 178.386 176.094 -0.043 0.000 1.061 968 V CA 1.581 63.861 62.300 -0.033 0.000 1.064 968 V CB -0.567 31.235 31.823 -0.035 0.000 0.670 968 V HN 0.465 nan 8.190 nan 0.000 0.461 969 D N 0.299 120.679 120.400 -0.034 0.000 2.117 969 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 969 D C 2.123 178.403 176.300 -0.033 0.000 0.987 969 D CA 1.355 55.334 54.000 -0.035 0.000 0.829 969 D CB -0.167 40.621 40.800 -0.020 0.000 0.961 969 D HN 0.591 nan 8.370 nan 0.000 0.460 970 E N -0.111 120.076 120.200 -0.022 0.000 2.418 970 E HA -0.057 4.292 4.350 -0.000 0.000 0.197 970 E C 1.548 178.135 176.600 -0.021 0.000 1.026 970 E CA 0.641 57.032 56.400 -0.016 0.000 0.862 970 E CB 0.094 29.789 29.700 -0.008 0.000 0.799 970 E HN 0.176 nan 8.360 nan 0.000 0.518 971 T N 0.861 115.394 114.554 -0.034 0.000 3.010 971 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 971 T C 1.942 176.600 174.700 -0.070 0.000 1.047 971 T CA -0.007 62.071 62.100 -0.038 0.000 1.140 971 T CB 0.029 68.877 68.868 -0.032 0.000 0.885 971 T HN 0.074 nan 8.240 nan 0.000 0.464 972 I N 1.851 122.347 120.570 -0.124 0.000 2.147 972 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 972 I C -0.842 175.143 176.117 -0.220 0.000 1.059 972 I CA 1.709 62.844 61.300 -0.274 0.000 1.320 972 I CB -1.344 36.463 38.000 -0.322 0.000 1.021 972 I HN 0.200 nan 8.210 nan 0.000 0.415 973 P HA -0.157 nan 4.420 nan 0.000 0.218 973 P C 1.542 178.879 177.300 0.062 0.000 1.146 973 P CA 1.383 64.513 63.100 0.049 0.000 0.813 973 P CB -0.016 31.703 31.700 0.032 0.000 0.778 974 L N -2.507 118.731 121.223 0.025 0.000 2.592 974 L HA 0.121 4.461 4.340 -0.000 0.000 0.227 974 L C 0.911 177.810 176.870 0.048 0.000 1.127 974 L CA 0.018 54.878 54.840 0.033 0.000 0.884 974 L CB -0.349 41.719 42.059 0.015 0.000 1.065 974 L HN -0.019 nan 8.230 nan 0.000 0.457 975 L N -0.302 120.957 121.223 0.060 0.000 2.352 975 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 975 L C -2.187 174.801 176.870 0.197 0.000 1.034 975 L CA -2.198 52.692 54.840 0.083 0.000 0.806 975 L CB 0.452 42.520 42.059 0.014 0.000 1.244 975 L HN -0.278 nan 8.230 nan 0.000 0.447 976 P HA -0.051 nan 4.420 nan 0.000 0.266 976 P C 0.059 177.443 177.300 0.139 0.000 1.193 976 P CA 0.179 63.343 63.100 0.105 0.000 0.770 976 P CB 0.726 32.466 31.700 0.066 0.000 0.836 977 A N 2.936 125.710 122.820 -0.076 0.000 1.883 977 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 977 A C 2.200 179.699 177.584 -0.141 0.000 1.186 977 A CA 2.358 54.158 52.037 -0.395 0.000 0.624 977 A CB -1.843 16.974 19.000 -0.304 0.000 0.822 977 A HN 0.626 nan 8.150 nan 0.000 0.444 978 S N 0.199 115.882 115.700 -0.029 0.000 2.392 978 S HA -0.281 4.189 4.470 -0.000 0.000 0.232 978 S C 2.012 176.652 174.600 0.067 0.000 1.041 978 S CA 2.390 60.597 58.200 0.013 0.000 1.026 978 S CB -1.717 61.491 63.200 0.013 0.000 0.845 978 S HN 0.922 nan 8.310 nan 0.000 0.465 979 T N 0.148 114.777 114.554 0.125 0.000 2.737 979 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 979 T C 1.608 176.400 174.700 0.154 0.000 1.038 979 T CA 1.314 63.486 62.100 0.121 0.000 1.144 979 T CB -1.242 67.689 68.868 0.106 0.000 0.866 979 T HN 0.640 nan 8.240 nan 0.000 0.434 980 H N 1.446 120.517 119.070 0.002 0.000 2.291 980 H HA -0.290 4.266 4.556 -0.000 0.000 0.275 980 H C 2.645 177.974 175.328 0.001 0.000 1.115 980 H CA 2.394 58.443 56.048 0.002 0.000 1.200 980 H CB -0.401 29.362 29.762 0.002 0.000 1.444 980 H HN 0.260 nan 8.280 nan 0.000 0.576 981 R N 1.240 121.833 120.500 0.155 0.000 2.159 981 R HA -0.230 4.110 4.340 -0.000 0.000 0.249 981 R C 2.320 178.647 176.300 0.046 0.000 1.136 981 R CA 2.403 58.548 56.100 0.075 0.000 0.951 981 R CB -0.676 29.654 30.300 0.050 0.000 0.876 981 R HN 0.600 nan 8.270 nan 0.000 0.440 982 E N -0.399 119.826 120.200 0.042 0.000 2.031 982 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 982 E C 2.055 178.661 176.600 0.010 0.000 0.994 982 E CA 1.868 58.282 56.400 0.023 0.000 0.800 982 E CB -0.252 29.460 29.700 0.021 0.000 0.752 982 E HN 0.517 nan 8.360 nan 0.000 0.447 983 I N 1.067 121.640 120.570 0.005 0.000 2.315 983 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 983 I C 2.178 178.283 176.117 -0.020 0.000 1.125 983 I CA 1.454 62.742 61.300 -0.019 0.000 1.392 983 I CB -0.345 37.624 38.000 -0.052 0.000 1.065 983 I HN 0.242 nan 8.210 nan 0.000 0.424 984 E N 0.198 120.394 120.200 -0.008 0.000 2.028 984 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 984 E C 2.133 178.732 176.600 -0.001 0.000 0.984 984 E CA 1.031 57.429 56.400 -0.004 0.000 0.800 984 E CB -0.190 29.518 29.700 0.013 0.000 0.758 984 E HN 0.232 nan 8.360 nan 0.000 0.448 985 M N 1.281 120.884 119.600 0.005 0.000 2.108 985 M HA -0.222 4.258 4.480 -0.000 0.000 0.257 985 M C 2.178 178.477 176.300 -0.002 0.000 1.071 985 M CA 1.726 57.028 55.300 0.003 0.000 1.093 985 M CB -0.524 32.079 32.600 0.006 0.000 1.345 985 M HN 0.184 nan 8.290 nan 0.000 0.403 986 A N -0.875 121.942 122.820 -0.006 0.000 1.865 986 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 986 A C 2.039 179.614 177.584 -0.014 0.000 1.191 986 A CA 2.117 54.147 52.037 -0.011 0.000 0.623 986 A CB -0.902 18.088 19.000 -0.016 0.000 0.826 986 A HN 0.643 nan 8.150 nan 0.000 0.444 987 Q N -0.786 119.005 119.800 -0.015 0.000 2.062 987 Q HA -0.285 4.055 4.340 -0.000 0.000 0.209 987 Q C 2.239 178.233 176.000 -0.011 0.000 0.996 987 Q CA 2.207 58.001 55.803 -0.016 0.000 0.859 987 Q CB -0.232 28.497 28.738 -0.016 0.000 0.920 987 Q HN 0.653 nan 8.270 nan 0.000 0.415 988 K N 0.324 120.720 120.400 -0.007 0.000 2.020 988 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 988 K C 1.943 178.540 176.600 -0.004 0.000 1.050 988 K CA 1.366 57.651 56.287 -0.004 0.000 0.929 988 K CB -0.430 32.069 32.500 -0.001 0.000 0.714 988 K HN 0.093 nan 8.250 nan 0.000 0.443 989 L N 1.229 122.449 121.223 -0.005 0.000 2.043 989 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 989 L C 1.751 178.617 176.870 -0.007 0.000 1.075 989 L CA 1.696 56.533 54.840 -0.005 0.000 0.752 989 L CB -0.570 41.486 42.059 -0.006 0.000 0.891 989 L HN 0.275 nan 8.230 nan 0.000 0.432 990 L N -0.428 120.788 121.223 -0.012 0.000 2.042 990 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 990 L C 2.484 179.349 176.870 -0.009 0.000 1.076 990 L CA 1.551 56.382 54.840 -0.014 0.000 0.749 990 L CB -0.812 41.236 42.059 -0.019 0.000 0.893 990 L HN 0.436 nan 8.230 nan 0.000 0.432 991 N N -0.437 118.259 118.700 -0.007 0.000 2.084 991 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 991 N C 2.118 177.628 175.510 -0.001 0.000 1.030 991 N CA 1.741 54.789 53.050 -0.003 0.000 0.849 991 N CB -0.249 38.236 38.487 -0.002 0.000 1.012 991 N HN 0.338 nan 8.380 nan 0.000 0.423 992 S N 1.431 117.131 115.700 -0.000 0.000 2.365 992 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 992 S C 1.468 176.070 174.600 0.004 0.000 1.039 992 S CA 1.517 59.719 58.200 0.002 0.000 1.033 992 S CB -0.313 62.888 63.200 0.002 0.000 0.887 992 S HN 0.160 nan 8.310 nan 0.000 0.447 993 D N 1.411 121.812 120.400 0.002 0.000 2.120 993 D HA -0.116 4.524 4.640 -0.000 0.000 0.191 993 D C 2.038 178.341 176.300 0.005 0.000 0.994 993 D CA 1.557 55.559 54.000 0.004 0.000 0.838 993 D CB -0.870 39.929 40.800 -0.003 0.000 0.976 993 D HN 0.408 nan 8.370 nan 0.000 0.447 994 L N 1.298 122.523 121.223 0.002 0.000 2.010 994 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 994 L C 2.239 179.114 176.870 0.008 0.000 1.077 994 L CA 2.624 57.467 54.840 0.005 0.000 0.773 994 L CB -1.221 40.840 42.059 0.003 0.000 0.892 994 L HN 0.119 nan 8.230 nan 0.000 0.436 995 G N -1.173 107.631 108.800 0.007 0.000 2.553 995 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.218 995 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.218 995 G C 1.464 176.370 174.900 0.010 0.000 1.195 995 G CA 0.959 46.064 45.100 0.008 0.000 0.779 995 G HN 0.606 nan 8.290 nan 0.000 0.577 996 E N -0.164 120.043 120.200 0.011 0.000 2.070 996 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 996 E C 2.453 179.063 176.600 0.016 0.000 1.004 996 E CA 1.341 57.750 56.400 0.014 0.000 0.805 996 E CB -0.268 29.442 29.700 0.016 0.000 0.744 996 E HN 0.297 nan 8.360 nan 0.000 0.451 997 L N 1.348 122.581 121.223 0.017 0.000 1.997 997 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 997 L C 2.165 179.047 176.870 0.021 0.000 1.074 997 L CA 1.902 56.753 54.840 0.019 0.000 0.763 997 L CB -0.606 41.464 42.059 0.018 0.000 0.890 997 L HN 0.282 nan 8.230 nan 0.000 0.434 998 I N -0.277 120.305 120.570 0.019 0.000 2.179 998 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 998 I C 2.101 178.226 176.117 0.013 0.000 1.088 998 I CA 1.592 62.904 61.300 0.021 0.000 1.357 998 I CB -0.728 37.283 38.000 0.017 0.000 1.051 998 I HN 0.382 nan 8.210 nan 0.000 0.409 999 N N 1.219 119.922 118.700 0.005 0.000 2.094 999 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 999 N C 1.713 177.205 175.510 -0.030 0.000 1.023 999 N CA 1.162 54.206 53.050 -0.010 0.000 0.857 999 N CB -0.305 38.179 38.487 -0.005 0.000 1.013 999 N HN 0.267 nan 8.380 nan 0.000 0.426 1000 K N 0.627 121.024 120.400 -0.005 0.000 2.097 1000 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 1000 K C 1.984 178.576 176.600 -0.013 0.000 1.050 1000 K CA 0.609 56.898 56.287 0.005 0.000 0.938 1000 K CB -0.436 32.092 32.500 0.047 0.000 0.718 1000 K HN 0.353 nan 8.250 nan 0.000 0.442 1001 M N 1.116 120.725 119.600 0.015 0.000 2.065 1001 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 1001 M C 1.727 178.073 176.300 0.077 0.000 1.069 1001 M CA 1.691 57.031 55.300 0.066 0.000 1.110 1001 M CB 0.017 32.677 32.600 0.100 0.000 1.328 1001 M HN -0.131 nan 8.290 nan 0.000 0.405 1002 K N 0.629 121.044 120.400 0.024 0.000 2.152 1002 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 1002 K C 1.884 178.462 176.600 -0.037 0.000 1.048 1002 K CA 1.371 57.661 56.287 0.006 0.000 0.933 1002 K CB -0.718 31.775 32.500 -0.012 0.000 0.721 1002 K HN 0.429 nan 8.250 nan 0.000 0.447 1003 L N 0.141 121.265 121.223 -0.166 0.000 2.072 1003 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 1003 L C 2.470 179.208 176.870 -0.221 0.000 1.079 1003 L CA 1.189 55.771 54.840 -0.430 0.000 0.752 1003 L CB -0.544 40.792 42.059 -1.205 0.000 0.906 1003 L HN 0.047 nan 8.230 nan 0.000 0.436 1004 A N -0.761 122.029 122.820 -0.051 0.000 1.940 1004 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 1004 A C 2.255 180.012 177.584 0.289 0.000 1.176 1004 A CA 1.835 53.973 52.037 0.168 0.000 0.631 1004 A CB -0.489 18.531 19.000 0.034 0.000 0.814 1004 A HN 0.481 nan 8.150 nan 0.000 0.446 1005 Q N -1.285 118.662 119.800 0.246 0.000 1.990 1005 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 1005 Q C 2.404 178.471 176.000 0.111 0.000 0.980 1005 Q CA 1.642 57.557 55.803 0.187 0.000 0.832 1005 Q CB -0.220 28.579 28.738 0.102 0.000 0.897 1005 Q HN 0.813 nan 8.270 nan 0.000 0.427 1006 Q N -0.403 119.441 119.800 0.073 0.000 2.217 1006 Q HA -0.203 4.136 4.340 -0.000 0.000 0.209 1006 Q C 0.138 176.017 176.000 -0.201 0.000 0.988 1006 Q CA 1.324 57.097 55.803 -0.051 0.000 0.878 1006 Q CB 0.121 28.829 28.738 -0.049 0.000 0.909 1006 Q HN 0.407 nan 8.270 nan 0.000 0.424 1007 Y N -0.754 119.579 120.300 0.054 0.000 2.801 1007 Y HA 0.115 4.665 4.550 -0.000 0.000 0.318 1007 Y C 1.321 177.283 175.900 0.103 0.000 1.073 1007 Y CA -0.583 57.574 58.100 0.095 0.000 1.360 1007 Y CB 0.123 38.686 38.460 0.171 0.000 1.220 1007 Y HN -0.089 nan 8.280 nan 0.000 0.536 1008 V N 0.241 120.238 119.914 0.139 0.000 2.223 1008 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 1008 V C 1.656 177.819 176.094 0.116 0.000 1.061 1008 V CA 2.238 64.616 62.300 0.129 0.000 1.035 1008 V CB -0.534 31.325 31.823 0.060 0.000 0.653 1008 V HN 0.527 nan 8.190 nan 0.000 0.454 1009 M N 0.079 119.722 119.600 0.072 0.000 3.709 1009 M HA 0.416 4.896 4.480 -0.000 0.000 0.202 1009 M C -0.172 176.177 176.300 0.083 0.000 1.360 1009 M CA 0.569 55.907 55.300 0.064 0.000 1.600 1009 M CB -0.274 32.345 32.600 0.032 0.000 1.061 1009 M HN 0.246 nan 8.290 nan 0.000 0.575 1010 T N -0.445 114.188 114.554 0.130 0.000 2.843 1010 T HA 0.295 4.645 4.350 -0.000 0.000 0.302 1010 T C 0.953 175.735 174.700 0.137 0.000 1.232 1010 T CA -0.172 62.025 62.100 0.161 0.000 1.009 1010 T CB 2.093 71.140 68.868 0.299 0.000 1.254 1010 T HN 0.579 nan 8.240 nan 0.000 0.504 1011 S N 1.599 117.360 115.700 0.102 0.000 2.353 1011 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 1011 S C 2.058 176.674 174.600 0.028 0.000 1.035 1011 S CA 1.141 59.370 58.200 0.048 0.000 1.025 1011 S CB -0.866 62.346 63.200 0.020 0.000 0.902 1011 S HN 0.651 nan 8.310 nan 0.000 0.440 1012 L N 1.454 122.694 121.223 0.028 0.000 2.556 1012 L HA -0.187 4.152 4.340 -0.000 0.000 0.230 1012 L C 2.904 179.806 176.870 0.053 0.000 1.163 1012 L CA 1.441 56.230 54.840 -0.086 0.000 0.819 1012 L CB -0.915 41.027 42.059 -0.195 0.000 0.939 1012 L HN 0.483 nan 8.230 nan 0.000 0.452 1013 Q N 0.971 120.864 119.800 0.155 0.000 1.967 1013 Q HA -0.288 4.052 4.340 -0.000 0.000 0.202 1013 Q C 2.209 178.250 176.000 0.069 0.000 0.985 1013 Q CA 2.098 58.009 55.803 0.179 0.000 0.839 1013 Q CB -0.285 28.552 28.738 0.164 0.000 0.906 1013 Q HN 0.434 nan 8.270 nan 0.000 0.423 1014 Q N -0.661 119.152 119.800 0.020 0.000 2.152 1014 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 1014 Q C 1.859 177.814 176.000 -0.075 0.000 0.985 1014 Q CA 1.875 57.663 55.803 -0.024 0.000 0.863 1014 Q CB -0.132 28.592 28.738 -0.023 0.000 0.904 1014 Q HN 0.448 nan 8.270 nan 0.000 0.422 1015 E N -0.569 119.549 120.200 -0.136 0.000 2.028 1015 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 1015 E C 1.443 177.882 176.600 -0.268 0.000 0.988 1015 E CA 1.543 57.792 56.400 -0.251 0.000 0.799 1015 E CB -0.435 29.019 29.700 -0.409 0.000 0.755 1015 E HN 0.466 nan 8.360 nan 0.000 0.447 1016 Y N 1.024 121.270 120.300 -0.090 0.000 2.333 1016 Y HA -0.049 4.501 4.550 -0.000 0.000 0.290 1016 Y C 2.107 177.940 175.900 -0.111 0.000 1.144 1016 Y CA 1.210 59.255 58.100 -0.092 0.000 1.228 1016 Y CB -0.132 38.283 38.460 -0.075 0.000 0.985 1016 Y HN 0.044 nan 8.280 nan 0.000 0.542 1017 K N 0.195 120.587 120.400 -0.012 0.000 2.057 1017 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 1017 K C 2.008 178.560 176.600 -0.081 0.000 1.049 1017 K CA 1.405 57.621 56.287 -0.118 0.000 0.931 1017 K CB -0.134 32.276 32.500 -0.151 0.000 0.714 1017 K HN 0.282 nan 8.250 nan 0.000 0.440 1018 K N 1.078 121.436 120.400 -0.070 0.000 2.009 1018 K HA -0.210 4.109 4.320 -0.000 0.000 0.210 1018 K C 2.276 178.848 176.600 -0.047 0.000 1.049 1018 K CA 1.645 57.894 56.287 -0.064 0.000 0.929 1018 K CB -0.124 32.329 32.500 -0.079 0.000 0.714 1018 K HN 0.201 nan 8.250 nan 0.000 0.440 1019 Q N 0.319 120.098 119.800 -0.034 0.000 2.112 1019 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 1019 Q C 2.206 178.211 176.000 0.009 0.000 0.987 1019 Q CA 1.689 57.491 55.803 -0.002 0.000 0.858 1019 Q CB -0.165 28.601 28.738 0.047 0.000 0.905 1019 Q HN 0.357 nan 8.270 nan 0.000 0.420 1020 M N 0.197 119.797 119.600 0.001 0.000 2.082 1020 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 1020 M C 2.145 178.441 176.300 -0.006 0.000 1.069 1020 M CA 1.514 56.807 55.300 -0.011 0.000 1.102 1020 M CB -0.322 32.241 32.600 -0.062 0.000 1.336 1020 M HN 0.252 nan 8.290 nan 0.000 0.404 1021 L N -0.944 120.268 121.223 -0.017 0.000 1.990 1021 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 1021 L C 2.525 179.413 176.870 0.030 0.000 1.072 1021 L CA 1.654 56.495 54.840 0.001 0.000 0.755 1021 L CB -1.199 40.849 42.059 -0.019 0.000 0.889 1021 L HN 0.327 nan 8.230 nan 0.000 0.432 1022 T N -0.165 114.393 114.554 0.006 0.000 2.597 1022 T HA -0.304 4.046 4.350 -0.000 0.000 0.267 1022 T C 1.931 176.669 174.700 0.063 0.000 1.053 1022 T CA 1.792 63.902 62.100 0.017 0.000 1.165 1022 T CB -0.348 68.515 68.868 -0.008 0.000 0.863 1022 T HN 0.503 nan 8.240 nan 0.000 0.427 1023 A N 1.574 124.419 122.820 0.041 0.000 1.849 1023 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 1023 A C 2.689 180.302 177.584 0.049 0.000 1.202 1023 A CA 2.618 54.679 52.037 0.040 0.000 0.629 1023 A CB -1.488 17.528 19.000 0.027 0.000 0.834 1023 A HN 0.583 nan 8.150 nan 0.000 0.447 1024 A N -1.339 121.508 122.820 0.045 0.000 1.903 1024 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 1024 A C 2.179 179.793 177.584 0.050 0.000 1.191 1024 A CA 2.244 54.305 52.037 0.039 0.000 0.638 1024 A CB -1.151 17.871 19.000 0.036 0.000 0.823 1024 A HN 0.816 nan 8.150 nan 0.000 0.451 1025 H N -0.098 118.964 119.070 -0.012 0.000 2.353 1025 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 1025 H C 2.341 177.660 175.328 -0.014 0.000 1.090 1025 H CA 1.842 57.882 56.048 -0.014 0.000 1.327 1025 H CB -0.301 29.453 29.762 -0.014 0.000 1.383 1025 H HN 0.427 nan 8.280 nan 0.000 0.508 1026 A N 1.646 124.522 122.820 0.094 0.000 1.865 1026 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 1026 A C 2.575 180.135 177.584 -0.041 0.000 1.191 1026 A CA 1.621 53.678 52.037 0.033 0.000 0.623 1026 A CB -1.059 17.972 19.000 0.053 0.000 0.826 1026 A HN 0.436 nan 8.150 nan 0.000 0.444 1027 L N 0.040 121.247 121.223 -0.026 0.000 1.990 1027 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 1027 L C 2.669 179.494 176.870 -0.074 0.000 1.072 1027 L CA 2.590 57.408 54.840 -0.038 0.000 0.755 1027 L CB -1.280 40.766 42.059 -0.021 0.000 0.889 1027 L HN 0.411 nan 8.230 nan 0.000 0.432 1028 A N -0.989 121.769 122.820 -0.103 0.000 1.896 1028 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 1028 A C 2.251 179.730 177.584 -0.174 0.000 1.206 1028 A CA 2.954 54.904 52.037 -0.145 0.000 0.647 1028 A CB -1.353 17.533 19.000 -0.190 0.000 0.828 1028 A HN 0.403 nan 8.150 nan 0.000 0.455 1029 V N 0.376 120.152 119.914 -0.231 0.000 2.229 1029 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 1029 V C 2.182 178.212 176.094 -0.107 0.000 1.042 1029 V CA 2.071 64.260 62.300 -0.184 0.000 1.000 1029 V CB -1.036 30.672 31.823 -0.192 0.000 0.637 1029 V HN 0.506 nan 8.190 nan 0.000 0.446 1030 D N 0.582 120.934 120.400 -0.080 0.000 2.220 1030 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 1030 D C 2.149 178.413 176.300 -0.058 0.000 1.001 1030 D CA 1.860 55.828 54.000 -0.054 0.000 0.875 1030 D CB -0.279 40.499 40.800 -0.037 0.000 0.921 1030 D HN 0.478 nan 8.370 nan 0.000 0.454 1031 A N 1.063 123.841 122.820 -0.071 0.000 1.877 1031 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 1031 A C 2.106 179.638 177.584 -0.087 0.000 1.186 1031 A CA 1.553 53.546 52.037 -0.073 0.000 0.620 1031 A CB -0.394 18.560 19.000 -0.077 0.000 0.822 1031 A HN 0.162 nan 8.150 nan 0.000 0.443 1032 K N -0.137 120.202 120.400 -0.101 0.000 2.209 1032 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 1032 K C 1.560 178.109 176.600 -0.084 0.000 1.048 1032 K CA 1.302 57.521 56.287 -0.112 0.000 0.940 1032 K CB -0.177 32.255 32.500 -0.113 0.000 0.729 1032 K HN 0.424 nan 8.250 nan 0.000 0.451 1033 N N 1.008 119.669 118.700 -0.065 0.000 2.216 1033 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 1033 N C 1.746 177.232 175.510 -0.040 0.000 1.017 1033 N CA 0.647 53.670 53.050 -0.045 0.000 0.861 1033 N CB -0.169 38.297 38.487 -0.035 0.000 0.986 1033 N HN 0.071 nan 8.380 nan 0.000 0.428 1034 L N 1.731 122.927 121.223 -0.045 0.000 2.012 1034 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 1034 L C 2.100 178.947 176.870 -0.038 0.000 1.073 1034 L CA 1.255 56.072 54.840 -0.038 0.000 0.748 1034 L CB -0.846 41.188 42.059 -0.041 0.000 0.891 1034 L HN 0.138 nan 8.230 nan 0.000 0.431 1035 L N -0.641 120.549 121.223 -0.056 0.000 1.997 1035 L HA -0.336 4.004 4.340 -0.000 0.000 0.216 1035 L C 2.292 179.147 176.870 -0.024 0.000 1.074 1035 L CA 2.216 57.021 54.840 -0.058 0.000 0.763 1035 L CB -0.648 41.340 42.059 -0.120 0.000 0.890 1035 L HN 0.429 nan 8.230 nan 0.000 0.434 1036 D N -0.816 119.570 120.400 -0.025 0.000 2.092 1036 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 1036 D C 2.223 178.522 176.300 -0.000 0.000 0.994 1036 D CA 1.437 55.434 54.000 -0.005 0.000 0.828 1036 D CB -0.418 40.377 40.800 -0.008 0.000 0.963 1036 D HN 0.221 nan 8.370 nan 0.000 0.450 1037 V N 1.738 121.648 119.914 -0.007 0.000 2.220 1037 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 1037 V C 2.629 178.723 176.094 -0.000 0.000 1.056 1037 V CA 1.510 63.808 62.300 -0.003 0.000 1.016 1037 V CB -0.495 31.323 31.823 -0.008 0.000 0.639 1037 V HN 0.190 nan 8.190 nan 0.000 0.446 1038 I N -0.192 120.374 120.570 -0.006 0.000 2.335 1038 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 1038 I C 2.253 178.376 176.117 0.010 0.000 1.129 1038 I CA 1.536 62.834 61.300 -0.005 0.000 1.402 1038 I CB -0.507 37.487 38.000 -0.010 0.000 1.069 1038 I HN 0.372 nan 8.210 nan 0.000 0.424 1039 D N 0.397 120.808 120.400 0.018 0.000 2.084 1039 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 1039 D C 2.280 178.595 176.300 0.024 0.000 0.990 1039 D CA 1.126 55.145 54.000 0.031 0.000 0.826 1039 D CB -0.191 40.635 40.800 0.043 0.000 0.971 1039 D HN 0.230 nan 8.370 nan 0.000 0.453 1040 Q N 0.216 120.028 119.800 0.019 0.000 2.170 1040 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 1040 Q C 2.070 178.081 176.000 0.018 0.000 0.976 1040 Q CA 0.976 56.789 55.803 0.017 0.000 0.858 1040 Q CB -0.433 28.314 28.738 0.014 0.000 0.907 1040 Q HN 0.256 nan 8.270 nan 0.000 0.433 1041 A N 0.922 123.753 122.820 0.018 0.000 1.902 1041 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 1041 A C 2.192 179.790 177.584 0.023 0.000 1.181 1041 A CA 1.328 53.379 52.037 0.023 0.000 0.623 1041 A CB -0.393 18.617 19.000 0.016 0.000 0.818 1041 A HN 0.253 nan 8.150 nan 0.000 0.443 1042 R N -0.590 119.922 120.500 0.019 0.000 2.073 1042 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 1042 R C 2.053 178.364 176.300 0.018 0.000 1.134 1042 R CA 1.552 57.663 56.100 0.019 0.000 0.952 1042 R CB -0.503 29.808 30.300 0.019 0.000 0.850 1042 R HN 0.500 nan 8.270 nan 0.000 0.433 1043 L N 0.805 122.039 121.223 0.018 0.000 2.131 1043 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 1043 L C 2.651 179.530 176.870 0.015 0.000 1.092 1043 L CA 1.190 56.039 54.840 0.015 0.000 0.759 1043 L CB -0.390 41.678 42.059 0.015 0.000 0.903 1043 L HN 0.227 nan 8.230 nan 0.000 0.435 1044 K N 0.005 120.416 120.400 0.018 0.000 2.026 1044 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 1044 K C 2.141 178.752 176.600 0.019 0.000 1.048 1044 K CA 1.201 57.499 56.287 0.018 0.000 0.929 1044 K CB 0.004 32.517 32.500 0.023 0.000 0.713 1044 K HN 0.150 nan 8.250 nan 0.000 0.439 1045 M N 1.031 120.645 119.600 0.023 0.000 2.549 1045 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 1045 M C 1.471 177.781 176.300 0.017 0.000 1.076 1045 M CA 1.088 56.401 55.300 0.023 0.000 1.090 1045 M CB -0.197 32.419 32.600 0.028 0.000 1.418 1045 M HN 0.192 nan 8.290 nan 0.000 0.486 1046 L N -1.283 119.948 121.223 0.014 0.000 2.616 1046 L HA 0.255 4.595 4.340 -0.000 0.000 0.229 1046 L C 1.039 177.914 176.870 0.009 0.000 1.110 1046 L CA 0.114 54.960 54.840 0.011 0.000 0.884 1046 L CB -0.241 41.823 42.059 0.009 0.000 1.115 1046 L HN 0.426 nan 8.230 nan 0.000 0.481 1047 G N 0.000 108.806 108.800 0.010 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 45.105 45.100 0.008 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925