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 1jnu_1_A DATA FIRST_RESID 929 DATA SEQUENCE KSFVITDPRL PDNPIIFASD RFLELTEYTR EEVLGNNCRF LQGRGTDRKA DATA SEQUENCE VQLIRDAVKE QRDVTVQVLN YTKGGRAFWN LFHLQVMRDE NGDVQYFIGV DATA SEQUENCE QQEM 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 929 K HA 0.000 nan 4.320 nan 0.000 0.191 929 K C 0.000 176.802 176.600 0.336 0.000 0.988 929 K CA 0.000 56.439 56.287 0.253 0.000 0.838 929 K CB 0.000 32.637 32.500 0.228 0.000 1.064 930 S N 1.420 117.295 115.700 0.292 0.000 2.489 930 S HA 0.751 5.220 4.470 -0.001 0.000 0.277 930 S C -1.019 173.818 174.600 0.394 0.000 1.230 930 S CA -0.269 58.108 58.200 0.294 0.000 1.053 930 S CB -0.674 62.701 63.200 0.292 0.000 0.955 930 S HN 0.607 nan 8.310 nan 0.000 0.488 931 F N 2.840 122.874 119.950 0.141 0.000 2.719 931 F HA 0.741 5.268 4.527 -0.001 0.000 0.309 931 F C -1.222 174.518 175.800 -0.099 0.000 1.138 931 F CA -1.155 56.871 58.000 0.044 0.000 0.943 931 F CB 0.792 39.840 39.000 0.080 0.000 1.304 931 F HN 0.444 nan 8.300 nan 0.000 0.445 932 V N -0.089 119.854 119.914 0.049 0.000 3.130 932 V HA 0.792 4.911 4.120 -0.001 0.000 0.310 932 V C -1.228 174.989 176.094 0.206 0.000 1.158 932 V CA -1.199 61.040 62.300 -0.102 0.000 1.029 932 V CB 2.043 33.591 31.823 -0.459 0.000 1.057 932 V HN 0.962 nan 8.190 nan 0.000 0.436 933 I N 1.520 122.205 120.570 0.191 0.000 2.466 933 I HA 0.572 4.741 4.170 -0.001 0.000 0.289 933 I C -0.204 175.991 176.117 0.131 0.000 1.026 933 I CA -0.248 61.151 61.300 0.166 0.000 1.078 933 I CB 2.124 40.172 38.000 0.080 0.000 1.249 933 I HN 0.875 nan 8.210 nan 0.000 0.429 934 T N 3.294 117.968 114.554 0.199 0.000 2.918 934 T HA 0.289 4.638 4.350 -0.001 0.000 0.286 934 T C -1.103 173.806 174.700 0.349 0.000 1.026 934 T CA -0.427 61.813 62.100 0.234 0.000 1.031 934 T CB 1.407 70.416 68.868 0.236 0.000 1.046 934 T HN 0.533 nan 8.240 nan 0.000 0.479 935 D N 3.514 124.099 120.400 0.308 0.000 2.464 935 D HA 0.346 4.985 4.640 -0.001 0.000 0.243 935 D C -1.546 174.884 176.300 0.217 0.000 1.104 935 D CA -2.273 51.921 54.000 0.323 0.000 0.883 935 D CB 1.848 42.828 40.800 0.299 0.000 1.050 935 D HN 0.260 nan 8.370 nan 0.000 0.524 936 P HA -0.078 nan 4.420 nan 0.000 0.234 936 P C 0.972 178.334 177.300 0.104 0.000 1.167 936 P CA 0.450 63.677 63.100 0.212 0.000 0.763 936 P CB 0.103 31.998 31.700 0.325 0.000 0.835 937 R N -0.223 120.310 120.500 0.053 0.000 2.310 937 R HA 0.271 4.610 4.340 -0.001 0.000 0.202 937 R C 1.211 177.535 176.300 0.040 0.000 0.933 937 R CA 0.403 56.515 56.100 0.021 0.000 1.054 937 R CB -0.949 29.334 30.300 -0.028 0.000 0.985 937 R HN 0.246 nan 8.270 nan 0.000 0.489 938 L N 0.888 122.151 121.223 0.066 0.000 2.332 938 L HA 0.496 4.835 4.340 -0.001 0.000 0.269 938 L C -2.138 174.769 176.870 0.060 0.000 1.016 938 L CA -2.562 52.316 54.840 0.062 0.000 0.809 938 L CB 2.260 44.364 42.059 0.075 0.000 1.280 938 L HN 0.071 nan 8.230 nan 0.000 0.447 939 P HA 0.034 nan 4.420 nan 0.000 0.271 939 P C -0.450 176.878 177.300 0.047 0.000 1.233 939 P CA 0.382 63.508 63.100 0.043 0.000 0.764 939 P CB 1.000 32.719 31.700 0.033 0.000 0.825 940 D N 2.579 123.008 120.400 0.048 0.000 3.059 940 D HA -0.212 4.427 4.640 -0.001 0.000 0.208 940 D C 0.359 176.694 176.300 0.060 0.000 1.079 940 D CA 1.238 55.266 54.000 0.047 0.000 0.986 940 D CB -2.226 38.598 40.800 0.040 0.000 1.090 940 D HN 0.815 nan 8.370 nan 0.000 0.428 941 N N -1.196 117.553 118.700 0.082 0.000 2.696 941 N HA -0.165 4.574 4.740 -0.001 0.000 0.256 941 N C -2.348 173.226 175.510 0.106 0.000 1.031 941 N CA 0.477 53.596 53.050 0.115 0.000 0.730 941 N CB -0.061 38.492 38.487 0.110 0.000 0.894 941 N HN 0.298 nan 8.380 nan 0.000 0.544 942 P HA 0.059 nan 4.420 nan 0.000 0.269 942 P C 0.341 177.700 177.300 0.098 0.000 1.209 942 P CA 0.151 63.304 63.100 0.088 0.000 0.776 942 P CB 0.663 32.407 31.700 0.073 0.000 0.876 943 I N 3.913 124.531 120.570 0.081 0.000 2.452 943 I HA 0.022 4.191 4.170 -0.001 0.000 0.287 943 I C 1.883 178.034 176.117 0.056 0.000 1.079 943 I CA 0.038 61.375 61.300 0.060 0.000 1.387 943 I CB 0.332 38.353 38.000 0.035 0.000 1.404 943 I HN 0.353 nan 8.210 nan 0.000 0.522 944 I N 3.791 124.408 120.570 0.079 0.000 3.941 944 I HA 0.333 4.502 4.170 -0.001 0.000 0.321 944 I C -0.062 176.128 176.117 0.123 0.000 1.284 944 I CA 0.261 61.615 61.300 0.090 0.000 1.226 944 I CB 0.554 38.618 38.000 0.107 0.000 1.045 944 I HN 0.334 nan 8.210 nan 0.000 0.420 945 F N 2.024 121.939 119.950 -0.060 0.000 2.615 945 F HA 0.762 5.289 4.527 -0.001 0.000 0.312 945 F C -1.516 174.188 175.800 -0.159 0.000 1.119 945 F CA -0.732 57.215 58.000 -0.088 0.000 0.979 945 F CB 1.844 40.795 39.000 -0.081 0.000 1.266 945 F HN -0.028 nan 8.300 nan 0.000 0.444 946 A N 3.878 126.082 122.820 -1.027 0.000 2.402 946 A HA 0.615 4.934 4.320 -0.001 0.000 0.291 946 A C -0.624 176.432 177.584 -0.879 0.000 1.051 946 A CA -0.188 51.409 52.037 -0.734 0.000 0.716 946 A CB 0.962 19.769 19.000 -0.321 0.000 1.223 946 A HN 1.128 nan 8.150 nan 0.000 0.425 947 S N 1.658 116.887 115.700 -0.786 0.000 2.587 947 S HA 0.135 4.604 4.470 -0.001 0.000 0.260 947 S C 0.357 174.823 174.600 -0.224 0.000 1.353 947 S CA 0.464 58.337 58.200 -0.546 0.000 0.995 947 S CB 0.491 63.265 63.200 -0.710 0.000 0.912 947 S HN 0.580 nan 8.310 nan 0.000 0.568 948 D N 1.716 122.049 120.400 -0.112 0.000 2.097 948 D HA -0.039 4.600 4.640 -0.001 0.000 0.195 948 D C 2.679 178.978 176.300 -0.002 0.000 0.989 948 D CA 2.031 56.005 54.000 -0.043 0.000 0.827 948 D CB -0.862 39.928 40.800 -0.017 0.000 0.966 948 D HN 0.730 nan 8.370 nan 0.000 0.456 949 R N 0.530 121.043 120.500 0.021 0.000 2.139 949 R HA -0.183 4.156 4.340 -0.001 0.000 0.243 949 R C 2.149 178.481 176.300 0.054 0.000 1.145 949 R CA 1.657 57.781 56.100 0.039 0.000 0.976 949 R CB -1.965 28.381 30.300 0.076 0.000 0.866 949 R HN 0.335 nan 8.270 nan 0.000 0.449 950 F N 1.093 121.001 119.950 -0.071 0.000 2.102 950 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 950 F C 2.106 177.890 175.800 -0.027 0.000 1.105 950 F CA 1.722 59.692 58.000 -0.051 0.000 1.239 950 F CB -0.190 38.755 39.000 -0.091 0.000 0.991 950 F HN 0.121 nan 8.300 nan 0.000 0.474 951 L N -0.122 121.086 121.223 -0.025 0.000 2.131 951 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 951 L C 2.443 179.246 176.870 -0.110 0.000 1.092 951 L CA 1.672 56.466 54.840 -0.077 0.000 0.759 951 L CB -0.838 41.228 42.059 0.012 0.000 0.903 951 L HN 0.250 nan 8.230 nan 0.000 0.435 952 E N 0.594 120.739 120.200 -0.092 0.000 2.017 952 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 952 E C 2.163 178.672 176.600 -0.153 0.000 0.997 952 E CA 1.259 57.603 56.400 -0.093 0.000 0.804 952 E CB -0.087 29.576 29.700 -0.062 0.000 0.757 952 E HN 0.264 nan 8.360 nan 0.000 0.448 953 L N 0.801 121.903 121.223 -0.202 0.000 2.043 953 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 953 L C 2.320 178.956 176.870 -0.391 0.000 1.075 953 L CA 2.683 57.334 54.840 -0.316 0.000 0.752 953 L CB -0.847 41.022 42.059 -0.317 0.000 0.891 953 L HN 0.327 nan 8.230 nan 0.000 0.432 954 T N -4.632 109.709 114.554 -0.355 0.000 3.107 954 T HA 0.134 4.483 4.350 -0.001 0.000 0.249 954 T C 0.757 175.479 174.700 0.036 0.000 1.096 954 T CA 0.367 62.379 62.100 -0.147 0.000 1.012 954 T CB -0.338 68.409 68.868 -0.201 0.000 0.977 954 T HN 0.588 nan 8.240 nan 0.000 0.527 955 E N -0.616 119.541 120.200 -0.072 0.000 3.170 955 E HA -0.216 4.133 4.350 -0.001 0.000 0.284 955 E C -0.827 175.697 176.600 -0.126 0.000 0.967 955 E CA 0.544 56.884 56.400 -0.100 0.000 0.919 955 E CB -2.199 27.416 29.700 -0.140 0.000 1.469 955 E HN 0.660 nan 8.360 nan 0.000 0.444 956 Y N -0.010 120.247 120.300 -0.072 0.000 2.480 956 Y HA 0.455 5.004 4.550 -0.001 0.000 0.323 956 Y C 1.115 176.990 175.900 -0.042 0.000 1.267 956 Y CA -0.084 57.996 58.100 -0.034 0.000 1.336 956 Y CB 1.461 39.931 38.460 0.015 0.000 1.361 956 Y HN -0.156 nan 8.280 nan 0.000 0.518 957 T N 0.526 115.169 114.554 0.148 0.000 2.855 957 T HA 0.234 4.584 4.350 -0.001 0.000 0.281 957 T C 1.083 175.818 174.700 0.058 0.000 1.007 957 T CA -0.624 61.512 62.100 0.060 0.000 1.009 957 T CB 0.869 69.747 68.868 0.017 0.000 0.983 957 T HN 0.740 nan 8.240 nan 0.000 0.455 958 R N 2.095 122.608 120.500 0.022 0.000 2.153 958 R HA -0.191 4.148 4.340 -0.001 0.000 0.252 958 R C 1.377 177.670 176.300 -0.013 0.000 1.158 958 R CA 2.356 58.453 56.100 -0.005 0.000 0.975 958 R CB -0.037 30.237 30.300 -0.043 0.000 0.871 958 R HN 0.635 nan 8.270 nan 0.000 0.450 959 E N 0.201 120.395 120.200 -0.010 0.000 2.204 959 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 959 E C 1.719 178.301 176.600 -0.029 0.000 0.989 959 E CA 1.520 57.909 56.400 -0.018 0.000 0.824 959 E CB 0.037 29.729 29.700 -0.014 0.000 0.756 959 E HN 0.546 nan 8.360 nan 0.000 0.477 960 E N -0.052 120.136 120.200 -0.020 0.000 2.051 960 E HA -0.122 4.227 4.350 -0.001 0.000 0.189 960 E C 2.276 178.771 176.600 -0.176 0.000 0.979 960 E CA 1.386 57.750 56.400 -0.061 0.000 0.803 960 E CB -0.124 29.603 29.700 0.045 0.000 0.761 960 E HN 0.292 nan 8.360 nan 0.000 0.451 961 V N 0.421 120.258 119.914 -0.129 0.000 2.244 961 V HA -0.112 4.007 4.120 -0.001 0.000 0.244 961 V C 1.357 177.416 176.094 -0.058 0.000 1.042 961 V CA 0.720 62.942 62.300 -0.129 0.000 1.006 961 V CB -1.039 30.852 31.823 0.114 0.000 0.641 961 V HN 0.095 nan 8.190 nan 0.000 0.446 962 L N 2.224 123.430 121.223 -0.030 0.000 2.678 962 L HA 0.279 4.618 4.340 -0.001 0.000 0.285 962 L C 1.559 178.420 176.870 -0.015 0.000 1.233 962 L CA 1.264 56.094 54.840 -0.017 0.000 0.920 962 L CB -0.680 41.367 42.059 -0.020 0.000 1.176 962 L HN 0.792 nan 8.230 nan 0.000 0.495 963 G N 2.267 111.073 108.800 0.010 0.000 2.217 963 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.246 963 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.246 963 G C 0.243 175.151 174.900 0.014 0.000 0.990 963 G CA -0.331 44.777 45.100 0.014 0.000 0.627 963 G HN 0.610 nan 8.290 nan 0.000 0.522 964 N N 0.826 119.532 118.700 0.009 0.000 2.405 964 N HA 0.303 5.042 4.740 -0.001 0.000 0.299 964 N C -0.552 175.033 175.510 0.125 0.000 1.075 964 N CA -0.620 52.448 53.050 0.029 0.000 0.884 964 N CB 1.140 39.571 38.487 -0.092 0.000 1.194 964 N HN 0.302 nan 8.380 nan 0.000 0.491 965 N N 0.654 119.432 118.700 0.129 0.000 2.492 965 N HA -0.047 4.692 4.740 -0.001 0.000 0.260 965 N C 1.150 176.778 175.510 0.196 0.000 1.215 965 N CA -0.066 53.055 53.050 0.118 0.000 0.923 965 N CB 0.898 39.428 38.487 0.071 0.000 1.092 965 N HN 0.532 nan 8.380 nan 0.000 0.448 966 C N 4.325 123.655 119.300 0.048 0.000 2.410 966 C HA -0.085 4.374 4.460 -0.001 0.000 0.281 966 C C 2.563 177.337 174.990 -0.361 0.000 1.318 966 C CA 0.822 59.749 59.018 -0.151 0.000 1.776 966 C CB -1.209 26.409 27.740 -0.203 0.000 1.942 966 C HN 0.911 nan 8.230 nan 0.000 0.508 967 R N 0.936 121.338 120.500 -0.164 0.000 2.332 967 R HA -0.198 4.141 4.340 -0.001 0.000 0.239 967 R C 1.632 177.842 176.300 -0.149 0.000 1.160 967 R CA 2.200 58.207 56.100 -0.155 0.000 1.020 967 R CB -1.334 28.930 30.300 -0.059 0.000 0.859 967 R HN 0.693 nan 8.270 nan 0.000 0.478 968 F N -0.541 119.370 119.950 -0.066 0.000 2.773 968 F HA 0.202 4.728 4.527 -0.001 0.000 0.299 968 F C 1.071 176.840 175.800 -0.050 0.000 1.204 968 F CA 0.107 58.069 58.000 -0.062 0.000 1.454 968 F CB 0.001 38.946 39.000 -0.091 0.000 1.117 968 F HN -0.069 nan 8.300 nan 0.000 0.590 969 L N -0.257 120.613 121.223 -0.589 0.000 2.554 969 L HA 0.188 4.527 4.340 -0.001 0.000 0.225 969 L C 0.946 177.749 176.870 -0.112 0.000 1.104 969 L CA 0.010 54.627 54.840 -0.371 0.000 0.866 969 L CB -0.222 41.546 42.059 -0.485 0.000 1.047 969 L HN 0.197 nan 8.230 nan 0.000 0.468 970 Q N -0.555 119.183 119.800 -0.104 0.000 2.382 970 Q HA 0.489 4.829 4.340 -0.001 0.000 0.229 970 Q C 0.222 176.241 176.000 0.032 0.000 1.006 970 Q CA 0.226 56.018 55.803 -0.020 0.000 0.916 970 Q CB 1.372 30.074 28.738 -0.061 0.000 1.235 970 Q HN 0.168 nan 8.270 nan 0.000 0.512 971 G N -1.576 107.265 108.800 0.068 0.000 2.782 971 G HA2 0.432 4.391 3.960 -0.001 0.000 0.304 971 G HA3 0.432 4.391 3.960 -0.001 0.000 0.304 971 G C 0.101 174.947 174.900 -0.090 0.000 1.315 971 G CA -0.119 44.856 45.100 -0.208 0.000 0.791 971 G HN 0.517 nan 8.290 nan 0.000 0.519 972 R N -0.802 119.583 120.500 -0.192 0.000 2.105 972 R HA 0.075 4.414 4.340 -0.001 0.000 0.239 972 R C 2.420 178.733 176.300 0.022 0.000 1.135 972 R CA 2.517 58.575 56.100 -0.071 0.000 0.967 972 R CB -1.294 28.951 30.300 -0.092 0.000 0.861 972 R HN 1.447 nan 8.270 nan 0.000 0.442 973 G N -0.020 108.858 108.800 0.130 0.000 2.920 973 G HA2 0.095 4.054 3.960 -0.001 0.000 0.208 973 G HA3 0.095 4.054 3.960 -0.001 0.000 0.208 973 G C 0.352 175.269 174.900 0.029 0.000 1.159 973 G CA 0.577 45.737 45.100 0.101 0.000 0.784 973 G HN 0.499 nan 8.290 nan 0.000 0.535 974 T N 1.742 116.326 114.554 0.049 0.000 2.799 974 T HA 0.142 4.491 4.350 -0.001 0.000 0.296 974 T C -0.144 174.556 174.700 0.000 0.000 0.947 974 T CA -0.254 61.835 62.100 -0.018 0.000 1.141 974 T CB 1.385 70.249 68.868 -0.008 0.000 0.891 974 T HN 0.133 nan 8.240 nan 0.000 0.533 975 D N 2.283 122.691 120.400 0.014 0.000 2.417 975 D HA 0.018 4.657 4.640 -0.001 0.000 0.250 975 D C 1.120 177.436 176.300 0.027 0.000 1.166 975 D CA -0.079 53.944 54.000 0.038 0.000 0.881 975 D CB 0.679 41.525 40.800 0.077 0.000 1.164 975 D HN 0.430 nan 8.370 nan 0.000 0.467 976 R N 2.800 123.313 120.500 0.021 0.000 2.236 976 R HA -0.066 4.273 4.340 -0.001 0.000 0.208 976 R C 2.120 178.432 176.300 0.020 0.000 1.036 976 R CA 1.035 57.144 56.100 0.015 0.000 1.001 976 R CB -0.019 30.287 30.300 0.010 0.000 0.896 976 R HN 0.442 nan 8.270 nan 0.000 0.464 977 K N 0.973 121.390 120.400 0.028 0.000 2.148 977 K HA 0.030 4.349 4.320 -0.001 0.000 0.204 977 K C 1.995 178.617 176.600 0.036 0.000 1.050 977 K CA 1.375 57.679 56.287 0.029 0.000 0.942 977 K CB -0.582 31.937 32.500 0.031 0.000 0.724 977 K HN 0.301 nan 8.250 nan 0.000 0.446 978 A N 0.559 123.406 122.820 0.046 0.000 1.872 978 A HA 0.059 4.378 4.320 -0.001 0.000 0.214 978 A C 2.522 180.136 177.584 0.049 0.000 1.187 978 A CA 1.562 53.634 52.037 0.059 0.000 0.614 978 A CB -0.434 18.615 19.000 0.080 0.000 0.826 978 A HN 0.290 nan 8.150 nan 0.000 0.442 979 V N 0.182 120.113 119.914 0.027 0.000 2.568 979 V HA -0.284 3.835 4.120 -0.001 0.000 0.253 979 V C 3.245 179.347 176.094 0.014 0.000 1.072 979 V CA 2.505 64.810 62.300 0.009 0.000 1.084 979 V CB -1.480 30.337 31.823 -0.010 0.000 0.676 979 V HN 0.810 nan 8.190 nan 0.000 0.469 980 Q N -0.209 119.603 119.800 0.019 0.000 2.046 980 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 980 Q C 2.193 178.208 176.000 0.024 0.000 0.975 980 Q CA 2.078 57.892 55.803 0.018 0.000 0.836 980 Q CB -0.762 27.986 28.738 0.018 0.000 0.896 980 Q HN 0.678 nan 8.270 nan 0.000 0.428 981 L N -0.161 121.082 121.223 0.034 0.000 1.971 981 L HA -0.217 4.122 4.340 -0.001 0.000 0.215 981 L C 2.776 179.674 176.870 0.047 0.000 1.072 981 L CA 1.761 56.625 54.840 0.040 0.000 0.758 981 L CB -0.653 41.436 42.059 0.049 0.000 0.889 981 L HN 0.433 nan 8.230 nan 0.000 0.433 982 I N -0.620 119.990 120.570 0.067 0.000 2.194 982 I HA -0.368 3.801 4.170 -0.001 0.000 0.246 982 I C 2.875 179.008 176.117 0.027 0.000 1.093 982 I CA 1.415 62.767 61.300 0.087 0.000 1.355 982 I CB -0.415 37.651 38.000 0.109 0.000 1.046 982 I HN 0.288 nan 8.210 nan 0.000 0.413 983 R N 0.786 121.292 120.500 0.010 0.000 2.096 983 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 983 R C 1.858 178.157 176.300 -0.001 0.000 1.127 983 R CA 1.910 58.005 56.100 -0.008 0.000 0.968 983 R CB -0.118 30.180 30.300 -0.003 0.000 0.861 983 R HN 0.342 nan 8.270 nan 0.000 0.440 984 D N 0.222 120.630 120.400 0.013 0.000 2.077 984 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 984 D C 1.796 178.111 176.300 0.025 0.000 0.986 984 D CA 1.589 55.601 54.000 0.020 0.000 0.829 984 D CB -0.501 40.312 40.800 0.023 0.000 0.983 984 D HN 0.318 nan 8.370 nan 0.000 0.453 985 A N 0.849 123.685 122.820 0.027 0.000 1.903 985 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 985 A C 2.572 180.176 177.584 0.034 0.000 1.191 985 A CA 1.890 53.949 52.037 0.037 0.000 0.638 985 A CB -0.959 18.063 19.000 0.037 0.000 0.823 985 A HN 0.160 nan 8.150 nan 0.000 0.451 986 V N 0.060 119.950 119.914 -0.040 0.000 2.237 986 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 986 V C 3.187 179.303 176.094 0.037 0.000 1.046 986 V CA 2.984 65.200 62.300 -0.140 0.000 1.007 986 V CB -1.287 30.374 31.823 -0.270 0.000 0.638 986 V HN 0.781 nan 8.190 nan 0.000 0.445 987 K N 0.167 120.586 120.400 0.032 0.000 2.002 987 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 987 K C 2.167 178.817 176.600 0.083 0.000 1.048 987 K CA 2.158 58.483 56.287 0.063 0.000 0.930 987 K CB -1.472 31.050 32.500 0.037 0.000 0.714 987 K HN 0.693 nan 8.250 nan 0.000 0.438 988 E N 0.627 120.868 120.200 0.069 0.000 2.472 988 E HA -0.068 4.281 4.350 -0.001 0.000 0.200 988 E C 0.625 177.283 176.600 0.096 0.000 1.046 988 E CA 0.729 57.169 56.400 0.067 0.000 0.871 988 E CB -0.736 28.995 29.700 0.050 0.000 0.806 988 E HN 0.687 nan 8.360 nan 0.000 0.533 989 Q N -0.686 119.205 119.800 0.153 0.000 2.453 989 Q HA -0.220 4.119 4.340 -0.001 0.000 0.330 989 Q C -0.216 175.889 176.000 0.175 0.000 1.417 989 Q CA 0.888 56.835 55.803 0.239 0.000 0.902 989 Q CB -1.644 27.203 28.738 0.181 0.000 1.154 989 Q HN 0.735 nan 8.270 nan 0.000 0.395 990 R N -0.451 120.140 120.500 0.151 0.000 2.960 990 R HA 0.627 4.966 4.340 -0.001 0.000 0.249 990 R C -0.787 175.579 176.300 0.111 0.000 1.192 990 R CA -1.229 54.934 56.100 0.106 0.000 1.035 990 R CB 0.833 31.173 30.300 0.068 0.000 1.234 990 R HN -0.063 nan 8.270 nan 0.000 0.493 991 D N 0.231 120.680 120.400 0.083 0.000 2.354 991 D HA 0.477 5.116 4.640 -0.001 0.000 0.247 991 D C -0.687 175.649 176.300 0.060 0.000 1.138 991 D CA -0.068 53.983 54.000 0.085 0.000 0.958 991 D CB 1.486 42.347 40.800 0.102 0.000 1.144 991 D HN 0.393 nan 8.370 nan 0.000 0.458 992 V N -2.466 117.480 119.914 0.055 0.000 3.236 992 V HA 0.666 4.785 4.120 -0.001 0.000 0.287 992 V C -0.941 175.136 176.094 -0.028 0.000 1.491 992 V CA -0.908 61.396 62.300 0.007 0.000 1.037 992 V CB 2.013 33.840 31.823 0.008 0.000 1.160 992 V HN 0.453 nan 8.190 nan 0.000 0.453 993 T N 1.623 116.137 114.554 -0.067 0.000 3.089 993 T HA 0.632 4.981 4.350 -0.001 0.000 0.340 993 T C -0.697 173.988 174.700 -0.026 0.000 1.008 993 T CA -0.315 61.720 62.100 -0.108 0.000 1.096 993 T CB 1.108 69.855 68.868 -0.202 0.000 1.024 993 T HN 0.826 nan 8.240 nan 0.000 0.477 994 V N 3.014 122.956 119.914 0.045 0.000 2.667 994 V HA 0.519 4.638 4.120 -0.001 0.000 0.308 994 V C 0.040 176.243 176.094 0.181 0.000 1.048 994 V CA -0.999 61.374 62.300 0.121 0.000 0.928 994 V CB 2.103 34.032 31.823 0.176 0.000 1.004 994 V HN 0.743 nan 8.190 nan 0.000 0.444 995 Q N 2.354 122.243 119.800 0.147 0.000 2.303 995 Q HA 0.675 5.014 4.340 -0.001 0.000 0.257 995 Q C -1.423 174.741 176.000 0.273 0.000 0.941 995 Q CA -0.138 55.781 55.803 0.193 0.000 0.931 995 Q CB 1.830 30.611 28.738 0.072 0.000 1.215 995 Q HN 0.629 nan 8.270 nan 0.000 0.437 996 V N 4.932 125.018 119.914 0.287 0.000 2.962 996 V HA 0.479 4.598 4.120 -0.001 0.000 0.313 996 V C -1.471 174.590 176.094 -0.054 0.000 1.099 996 V CA -0.990 61.403 62.300 0.155 0.000 0.971 996 V CB 2.191 34.038 31.823 0.039 0.000 1.028 996 V HN 0.818 nan 8.190 nan 0.000 0.430 997 L N 5.950 126.972 121.223 -0.334 0.000 2.276 997 L HA 0.557 4.896 4.340 -0.001 0.000 0.286 997 L C -0.056 176.390 176.870 -0.706 0.000 1.061 997 L CA 0.752 55.098 54.840 -0.823 0.000 0.807 997 L CB 0.648 42.111 42.059 -0.993 0.000 1.177 997 L HN 0.823 nan 8.230 nan 0.000 0.429 998 N N 2.755 120.841 118.700 -1.023 0.000 2.701 998 N HA 0.526 5.265 4.740 -0.001 0.000 0.290 998 N C -1.857 173.102 175.510 -0.917 0.000 1.338 998 N CA -0.705 51.839 53.050 -0.843 0.000 0.799 998 N CB 1.637 39.580 38.487 -0.906 0.000 1.491 998 N HN 0.363 nan 8.380 nan 0.000 0.540 999 Y N 0.148 120.299 120.300 -0.249 0.000 2.406 999 Y HA 0.242 4.791 4.550 -0.001 0.000 0.340 999 Y C 0.646 176.674 175.900 0.212 0.000 0.975 999 Y CA -0.916 57.183 58.100 -0.002 0.000 1.056 999 Y CB 1.546 39.995 38.460 -0.020 0.000 1.210 999 Y HN 0.474 nan 8.280 nan 0.000 0.448 1000 T N -1.754 113.039 114.554 0.399 0.000 2.701 1000 T HA 0.096 4.445 4.350 -0.001 0.000 0.303 1000 T C 1.318 176.159 174.700 0.235 0.000 1.030 1000 T CA -0.486 61.795 62.100 0.302 0.000 1.010 1000 T CB 0.862 69.797 68.868 0.112 0.000 1.007 1000 T HN 0.812 nan 8.240 nan 0.000 0.532 1001 K N 0.207 120.609 120.400 0.004 0.000 2.147 1001 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 1001 K C 2.369 178.879 176.600 -0.150 0.000 1.049 1001 K CA 1.399 57.468 56.287 -0.362 0.000 0.936 1001 K CB -1.049 30.805 32.500 -1.076 0.000 0.722 1001 K HN 0.801 nan 8.250 nan 0.000 0.446 1002 G N -0.563 108.181 108.800 -0.092 0.000 2.443 1002 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.219 1002 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.219 1002 G C 1.007 175.911 174.900 0.007 0.000 1.131 1002 G CA 0.954 46.025 45.100 -0.049 0.000 0.775 1002 G HN 0.568 nan 8.290 nan 0.000 0.547 1003 G N -1.105 107.737 108.800 0.071 0.000 2.260 1003 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.179 1003 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.179 1003 G C 0.433 175.448 174.900 0.192 0.000 1.002 1003 G CA 0.210 45.380 45.100 0.117 0.000 0.677 1003 G HN 0.655 nan 8.290 nan 0.000 0.486 1004 R N 1.249 121.832 120.500 0.138 0.000 2.442 1004 R HA 0.604 4.943 4.340 -0.001 0.000 0.291 1004 R C 0.614 176.977 176.300 0.104 0.000 1.069 1004 R CA 0.516 56.681 56.100 0.109 0.000 1.022 1004 R CB 0.410 30.748 30.300 0.064 0.000 0.976 1004 R HN 0.504 nan 8.270 nan 0.000 0.443 1005 A N 4.800 127.593 122.820 -0.045 0.000 2.316 1005 A HA 0.533 4.853 4.320 -0.001 0.000 0.284 1005 A C -0.751 176.708 177.584 -0.208 0.000 1.115 1005 A CA -0.555 51.229 52.037 -0.421 0.000 0.812 1005 A CB 0.332 18.927 19.000 -0.676 0.000 1.064 1005 A HN 0.723 nan 8.150 nan 0.000 0.489 1006 F N -1.517 118.149 119.950 -0.473 0.000 2.645 1006 F HA 0.714 5.240 4.527 -0.002 0.000 0.310 1006 F C -1.435 174.129 175.800 -0.394 0.000 1.102 1006 F CA -1.784 56.028 58.000 -0.314 0.000 0.952 1006 F CB 0.783 39.700 39.000 -0.139 0.000 1.326 1006 F HN 0.544 nan 8.300 nan 0.000 0.456 1007 W N 2.372 123.697 121.300 0.041 0.000 2.315 1007 W HA 0.420 5.079 4.660 -0.001 0.000 0.316 1007 W C -0.021 176.561 176.519 0.106 0.000 1.211 1007 W CA -0.182 57.139 57.345 -0.040 0.000 1.201 1007 W CB 1.067 30.537 29.460 0.018 0.000 1.184 1007 W HN 0.548 nan 8.180 nan 0.000 0.544 1008 N N 4.113 122.957 118.700 0.240 0.000 2.524 1008 N HA 0.146 4.885 4.740 -0.001 0.000 0.261 1008 N C -1.737 173.961 175.510 0.315 0.000 0.998 1008 N CA -0.665 52.556 53.050 0.286 0.000 0.915 1008 N CB 0.944 39.471 38.487 0.068 0.000 1.187 1008 N HN 0.401 nan 8.380 nan 0.000 0.507 1009 L N 5.489 126.897 121.223 0.308 0.000 2.385 1009 L HA 0.417 4.756 4.340 -0.001 0.000 0.285 1009 L C -1.094 175.963 176.870 0.311 0.000 1.125 1009 L CA -0.271 54.716 54.840 0.246 0.000 0.890 1009 L CB -0.727 41.434 42.059 0.170 0.000 1.251 1009 L HN 0.363 nan 8.230 nan 0.000 0.445 1010 F N 5.467 125.504 119.950 0.145 0.000 2.420 1010 F HA 0.403 4.929 4.527 -0.001 0.000 0.342 1010 F C -0.635 175.276 175.800 0.185 0.000 1.113 1010 F CA -0.502 57.590 58.000 0.154 0.000 1.059 1010 F CB 0.561 39.630 39.000 0.114 0.000 1.128 1010 F HN 0.621 nan 8.300 nan 0.000 0.475 1011 H N 7.066 125.785 119.070 -0.586 0.000 2.547 1011 H HA 0.541 5.096 4.556 -0.002 0.000 0.342 1011 H C -1.793 173.087 175.328 -0.747 0.000 1.048 1011 H CA -1.176 54.531 56.048 -0.568 0.000 1.204 1011 H CB 1.762 31.403 29.762 -0.201 0.000 1.493 1011 H HN 0.742 nan 8.280 nan 0.000 0.511 1012 L N 4.333 125.229 121.223 -0.545 0.000 2.325 1012 L HA 0.391 4.730 4.340 -0.001 0.000 0.278 1012 L C -1.128 175.600 176.870 -0.237 0.000 1.023 1012 L CA -0.143 54.466 54.840 -0.386 0.000 0.811 1012 L CB 1.677 43.598 42.059 -0.229 0.000 1.249 1012 L HN 0.746 nan 8.230 nan 0.000 0.431 1013 Q N 3.054 122.790 119.800 -0.106 0.000 2.340 1013 Q HA 0.519 4.858 4.340 -0.001 0.000 0.276 1013 Q C -1.694 174.362 176.000 0.092 0.000 1.048 1013 Q CA -0.906 54.866 55.803 -0.052 0.000 0.832 1013 Q CB 2.742 31.363 28.738 -0.195 0.000 1.373 1013 Q HN 0.475 nan 8.270 nan 0.000 0.409 1014 V N 2.474 122.425 119.914 0.062 0.000 2.407 1014 V HA 0.305 4.424 4.120 -0.001 0.000 0.278 1014 V C 0.054 176.103 176.094 -0.075 0.000 1.037 1014 V CA -0.562 61.723 62.300 -0.024 0.000 0.900 1014 V CB 1.296 33.096 31.823 -0.038 0.000 0.983 1014 V HN 0.757 nan 8.190 nan 0.000 0.459 1015 M N 4.959 124.492 119.600 -0.111 0.000 2.974 1015 M HA 0.248 4.727 4.480 -0.001 0.000 0.301 1015 M C 1.148 177.377 176.300 -0.119 0.000 1.409 1015 M CA 0.179 55.443 55.300 -0.059 0.000 1.515 1015 M CB -0.407 32.225 32.600 0.053 0.000 1.163 1015 M HN 0.628 nan 8.290 nan 0.000 0.520 1016 R N 1.184 121.625 120.500 -0.099 0.000 2.339 1016 R HA -0.086 4.253 4.340 -0.001 0.000 0.199 1016 R C 0.012 176.257 176.300 -0.091 0.000 1.018 1016 R CA 0.125 56.162 56.100 -0.104 0.000 1.036 1016 R CB -0.164 30.093 30.300 -0.071 0.000 0.899 1016 R HN 0.567 nan 8.270 nan 0.000 0.473 1017 D N 0.711 121.066 120.400 -0.075 0.000 3.304 1017 D HA -0.178 4.461 4.640 -0.001 0.000 0.241 1017 D C 0.190 176.438 176.300 -0.087 0.000 1.310 1017 D CA 1.046 55.010 54.000 -0.059 0.000 0.884 1017 D CB 0.262 41.046 40.800 -0.026 0.000 1.167 1017 D HN 0.415 nan 8.370 nan 0.000 0.598 1018 E N 2.623 122.782 120.200 -0.068 0.000 0.653 1018 E HA 0.170 4.519 4.350 -0.001 0.000 0.130 1018 E C -1.277 175.293 176.600 -0.051 0.000 2.497 1018 E CA -0.536 55.822 56.400 -0.070 0.000 1.479 1018 E CB -0.019 29.627 29.700 -0.089 0.000 0.571 1018 E HN 0.298 nan 8.360 nan 0.000 0.895 1019 N N -0.072 118.598 118.700 -0.050 0.000 2.968 1019 N HA 0.379 5.118 4.740 -0.001 0.000 0.192 1019 N C -0.077 175.410 175.510 -0.038 0.000 1.357 1019 N CA 0.685 53.713 53.050 -0.038 0.000 1.069 1019 N CB 1.158 39.626 38.487 -0.032 0.000 1.596 1019 N HN 0.672 nan 8.380 nan 0.000 0.588 1020 G N 0.423 109.197 108.800 -0.043 0.000 2.493 1020 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.206 1020 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.206 1020 G C -0.412 174.456 174.900 -0.054 0.000 1.109 1020 G CA -0.351 44.725 45.100 -0.040 0.000 0.689 1020 G HN 0.344 nan 8.290 nan 0.000 0.516 1021 D N 1.538 121.900 120.400 -0.064 0.000 2.382 1021 D HA 0.430 5.069 4.640 -0.001 0.000 0.245 1021 D C 0.697 176.923 176.300 -0.124 0.000 1.120 1021 D CA 0.043 53.992 54.000 -0.084 0.000 0.890 1021 D CB 1.986 42.736 40.800 -0.083 0.000 1.201 1021 D HN 0.248 nan 8.370 nan 0.000 0.433 1022 V N 2.090 121.912 119.914 -0.153 0.000 2.530 1022 V HA 0.308 4.427 4.120 -0.001 0.000 0.282 1022 V C 1.328 177.248 176.094 -0.289 0.000 1.048 1022 V CA 0.418 62.572 62.300 -0.243 0.000 0.997 1022 V CB 0.825 32.462 31.823 -0.310 0.000 0.987 1022 V HN 0.759 nan 8.190 nan 0.000 0.477 1023 Q N 4.034 123.622 119.800 -0.352 0.000 2.462 1023 Q HA 0.324 4.663 4.340 -0.001 0.000 0.224 1023 Q C 0.283 175.855 176.000 -0.713 0.000 0.911 1023 Q CA 0.566 56.050 55.803 -0.533 0.000 0.925 1023 Q CB 0.358 28.765 28.738 -0.551 0.000 1.063 1023 Q HN 0.798 nan 8.270 nan 0.000 0.572 1024 Y N -2.522 117.649 120.300 -0.215 0.000 2.615 1024 Y HA 0.687 5.236 4.550 -0.002 0.000 0.341 1024 Y C -1.211 174.519 175.900 -0.282 0.000 1.089 1024 Y CA -1.745 56.257 58.100 -0.163 0.000 1.049 1024 Y CB 2.078 40.506 38.460 -0.052 0.000 1.296 1024 Y HN 0.209 nan 8.280 nan 0.000 0.470 1025 F N 2.173 122.256 119.950 0.222 0.000 2.482 1025 F HA 0.598 5.124 4.527 -0.001 0.000 0.331 1025 F C -0.426 175.442 175.800 0.113 0.000 1.115 1025 F CA -0.936 57.142 58.000 0.129 0.000 0.955 1025 F CB 1.321 40.392 39.000 0.120 0.000 1.136 1025 F HN 0.114 nan 8.300 nan 0.000 0.452 1026 I N 2.567 123.289 120.570 0.254 0.000 2.378 1026 I HA 0.571 4.740 4.170 -0.001 0.000 0.291 1026 I C 0.169 176.368 176.117 0.137 0.000 0.992 1026 I CA -0.624 60.763 61.300 0.145 0.000 1.154 1026 I CB 1.707 39.712 38.000 0.009 0.000 1.315 1026 I HN 0.683 nan 8.210 nan 0.000 0.448 1027 G N 5.604 114.531 108.800 0.211 0.000 2.544 1027 G HA2 0.594 4.553 3.960 -0.001 0.000 0.313 1027 G HA3 0.594 4.553 3.960 -0.001 0.000 0.313 1027 G C -1.017 174.062 174.900 0.298 0.000 1.316 1027 G CA -0.352 44.930 45.100 0.303 0.000 0.944 1027 G HN 0.319 nan 8.290 nan 0.000 0.489 1028 V N 2.384 122.432 119.914 0.223 0.000 2.394 1028 V HA 0.425 4.544 4.120 -0.001 0.000 0.282 1028 V C -0.288 176.034 176.094 0.380 0.000 1.031 1028 V CA -0.651 61.810 62.300 0.268 0.000 0.881 1028 V CB 1.337 33.254 31.823 0.156 0.000 0.982 1028 V HN 0.733 nan 8.190 nan 0.000 0.451 1029 Q N 3.380 123.416 119.800 0.393 0.000 2.312 1029 Q HA 0.643 4.982 4.340 -0.001 0.000 0.263 1029 Q C -0.976 175.219 176.000 0.325 0.000 0.995 1029 Q CA -0.343 55.711 55.803 0.417 0.000 0.853 1029 Q CB 2.303 31.326 28.738 0.475 0.000 1.300 1029 Q HN 0.728 nan 8.270 nan 0.000 0.448 1030 Q N 1.065 121.050 119.800 0.308 0.000 2.274 1030 Q HA 0.249 4.588 4.340 -0.001 0.000 0.268 1030 Q C -1.212 174.941 176.000 0.255 0.000 1.015 1030 Q CA -0.605 55.339 55.803 0.234 0.000 0.775 1030 Q CB 2.512 31.364 28.738 0.190 0.000 1.256 1030 Q HN 0.585 nan 8.270 nan 0.000 0.442 1031 E N 4.397 124.708 120.200 0.184 0.000 2.328 1031 E HA 0.203 4.552 4.350 -0.001 0.000 0.265 1031 E C -0.610 176.111 176.600 0.201 0.000 1.057 1031 E CA 0.058 56.584 56.400 0.209 0.000 0.916 1031 E CB 0.453 30.155 29.700 0.005 0.000 0.993 1031 E HN 0.507 nan 8.360 nan 0.000 0.446 1032 M N 0.000 119.762 119.600 0.271 0.000 2.572 1032 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1032 M CA 0.000 55.413 55.300 0.189 0.000 0.988 1032 M CB 0.000 32.689 32.600 0.149 0.000 1.302 1032 M HN 0.000 nan 8.290 nan 0.000 0.411