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_C 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 0.000 176.799 176.600 0.331 0.000 0.988 929 K CA 0.000 56.438 56.287 0.252 0.000 0.838 929 K CB 0.000 32.638 32.500 0.230 0.000 1.064 930 S N 1.496 117.368 115.700 0.286 0.000 2.489 930 S HA 0.747 5.219 4.470 0.004 0.000 0.277 930 S C -0.990 173.838 174.600 0.381 0.000 1.230 930 S CA -0.253 58.119 58.200 0.286 0.000 1.053 930 S CB -0.680 62.692 63.200 0.286 0.000 0.955 930 S HN 0.602 nan 8.310 nan 0.000 0.488 931 F N 2.820 122.853 119.950 0.139 0.000 2.741 931 F HA 0.743 5.272 4.527 0.003 0.000 0.311 931 F C -1.215 174.522 175.800 -0.105 0.000 1.149 931 F CA -1.144 56.880 58.000 0.040 0.000 0.930 931 F CB 0.786 39.834 39.000 0.079 0.000 1.312 931 F HN 0.448 nan 8.300 nan 0.000 0.450 932 V N -0.175 119.768 119.914 0.049 0.000 3.130 932 V HA 0.791 4.913 4.120 0.004 0.000 0.310 932 V C -1.242 174.980 176.094 0.213 0.000 1.158 932 V CA -1.210 61.034 62.300 -0.093 0.000 1.029 932 V CB 2.052 33.605 31.823 -0.450 0.000 1.057 932 V HN 0.964 nan 8.190 nan 0.000 0.436 933 I N 1.452 122.139 120.570 0.194 0.000 2.466 933 I HA 0.569 4.742 4.170 0.004 0.000 0.289 933 I C -0.234 175.964 176.117 0.134 0.000 1.026 933 I CA -0.242 61.158 61.300 0.167 0.000 1.078 933 I CB 2.121 40.169 38.000 0.079 0.000 1.249 933 I HN 0.875 nan 8.210 nan 0.000 0.429 934 T N 3.305 117.980 114.554 0.201 0.000 2.918 934 T HA 0.291 4.643 4.350 0.004 0.000 0.286 934 T C -1.107 173.805 174.700 0.353 0.000 1.026 934 T CA -0.423 61.820 62.100 0.238 0.000 1.031 934 T CB 1.420 70.431 68.868 0.238 0.000 1.046 934 T HN 0.532 nan 8.240 nan 0.000 0.479 935 D N 3.502 124.088 120.400 0.311 0.000 2.464 935 D HA 0.346 4.988 4.640 0.004 0.000 0.243 935 D C -1.551 174.879 176.300 0.218 0.000 1.104 935 D CA -2.271 51.923 54.000 0.324 0.000 0.883 935 D CB 1.856 42.836 40.800 0.300 0.000 1.050 935 D HN 0.259 nan 8.370 nan 0.000 0.524 936 P HA -0.078 nan 4.420 nan 0.000 0.234 936 P C 0.974 178.338 177.300 0.106 0.000 1.167 936 P CA 0.457 63.686 63.100 0.214 0.000 0.763 936 P CB 0.106 32.004 31.700 0.330 0.000 0.835 937 R N -0.221 120.312 120.500 0.055 0.000 2.310 937 R HA 0.270 4.612 4.340 0.004 0.000 0.202 937 R C 1.204 177.528 176.300 0.041 0.000 0.933 937 R CA 0.395 56.508 56.100 0.022 0.000 1.054 937 R CB -0.947 29.337 30.300 -0.026 0.000 0.985 937 R HN 0.245 nan 8.270 nan 0.000 0.489 938 L N 0.972 122.235 121.223 0.067 0.000 2.334 938 L HA 0.490 4.832 4.340 0.004 0.000 0.270 938 L C -2.139 174.768 176.870 0.061 0.000 1.018 938 L CA -2.545 52.333 54.840 0.062 0.000 0.811 938 L CB 2.253 44.357 42.059 0.076 0.000 1.271 938 L HN 0.073 nan 8.230 nan 0.000 0.443 939 P HA 0.031 nan 4.420 nan 0.000 0.271 939 P C -0.432 176.897 177.300 0.047 0.000 1.233 939 P CA 0.393 63.519 63.100 0.043 0.000 0.764 939 P CB 0.983 32.703 31.700 0.033 0.000 0.825 940 D N 2.592 123.021 120.400 0.048 0.000 2.981 940 D HA -0.211 4.431 4.640 0.004 0.000 0.203 940 D C 0.355 176.690 176.300 0.059 0.000 1.049 940 D CA 1.242 55.269 54.000 0.046 0.000 1.003 940 D CB -2.209 38.614 40.800 0.039 0.000 1.085 940 D HN 0.813 nan 8.370 nan 0.000 0.432 941 N N -1.166 117.582 118.700 0.081 0.000 2.696 941 N HA -0.163 4.579 4.740 0.004 0.000 0.256 941 N C -2.363 173.210 175.510 0.105 0.000 1.031 941 N CA 0.482 53.600 53.050 0.114 0.000 0.730 941 N CB -0.062 38.489 38.487 0.107 0.000 0.894 941 N HN 0.296 nan 8.380 nan 0.000 0.544 942 P HA 0.066 nan 4.420 nan 0.000 0.269 942 P C 0.353 177.712 177.300 0.099 0.000 1.209 942 P CA 0.133 63.286 63.100 0.089 0.000 0.776 942 P CB 0.671 32.416 31.700 0.074 0.000 0.876 943 I N 3.874 124.494 120.570 0.083 0.000 2.517 943 I HA 0.015 4.187 4.170 0.004 0.000 0.285 943 I C 1.880 178.035 176.117 0.062 0.000 1.106 943 I CA 0.068 61.407 61.300 0.064 0.000 1.402 943 I CB 0.321 38.345 38.000 0.040 0.000 1.399 943 I HN 0.354 nan 8.210 nan 0.000 0.535 944 I N 3.768 124.388 120.570 0.085 0.000 4.070 944 I HA 0.340 4.512 4.170 0.004 0.000 0.328 944 I C -0.061 176.135 176.117 0.133 0.000 1.298 944 I CA 0.231 61.589 61.300 0.095 0.000 1.173 944 I CB 0.563 38.629 38.000 0.110 0.000 1.051 944 I HN 0.334 nan 8.210 nan 0.000 0.409 945 F N 2.034 121.952 119.950 -0.055 0.000 2.615 945 F HA 0.767 5.296 4.527 0.003 0.000 0.312 945 F C -1.501 174.210 175.800 -0.148 0.000 1.119 945 F CA -0.733 57.219 58.000 -0.081 0.000 0.979 945 F CB 1.855 40.811 39.000 -0.074 0.000 1.266 945 F HN -0.028 nan 8.300 nan 0.000 0.444 946 A N 3.831 126.062 122.820 -0.982 0.000 2.375 946 A HA 0.620 4.942 4.320 0.004 0.000 0.295 946 A C -0.640 176.419 177.584 -0.875 0.000 1.066 946 A CA -0.197 51.413 52.037 -0.710 0.000 0.722 946 A CB 0.977 19.797 19.000 -0.300 0.000 1.206 946 A HN 1.112 nan 8.150 nan 0.000 0.435 947 S N 1.648 116.874 115.700 -0.791 0.000 2.596 947 S HA 0.142 4.614 4.470 0.004 0.000 0.260 947 S C 0.347 174.808 174.600 -0.232 0.000 1.336 947 S CA 0.412 58.275 58.200 -0.562 0.000 0.993 947 S CB 0.495 63.257 63.200 -0.729 0.000 0.923 947 S HN 0.582 nan 8.310 nan 0.000 0.567 948 D N 1.711 122.038 120.400 -0.120 0.000 2.097 948 D HA -0.044 4.598 4.640 0.004 0.000 0.195 948 D C 2.672 178.968 176.300 -0.006 0.000 0.989 948 D CA 2.025 55.996 54.000 -0.049 0.000 0.827 948 D CB -0.853 39.934 40.800 -0.021 0.000 0.966 948 D HN 0.731 nan 8.370 nan 0.000 0.456 949 R N 0.515 121.025 120.500 0.017 0.000 2.139 949 R HA -0.179 4.163 4.340 0.004 0.000 0.243 949 R C 2.140 178.471 176.300 0.051 0.000 1.145 949 R CA 1.624 57.746 56.100 0.037 0.000 0.976 949 R CB -1.946 28.398 30.300 0.073 0.000 0.866 949 R HN 0.328 nan 8.270 nan 0.000 0.449 950 F N 1.081 120.986 119.950 -0.074 0.000 2.102 950 F HA -0.017 4.511 4.527 0.003 0.000 0.298 950 F C 2.101 177.885 175.800 -0.028 0.000 1.105 950 F CA 1.679 59.647 58.000 -0.053 0.000 1.239 950 F CB -0.195 38.749 39.000 -0.094 0.000 0.991 950 F HN 0.118 nan 8.300 nan 0.000 0.474 951 L N -0.123 121.079 121.223 -0.034 0.000 2.131 951 L HA -0.192 4.151 4.340 0.004 0.000 0.210 951 L C 2.439 179.239 176.870 -0.117 0.000 1.092 951 L CA 1.678 56.467 54.840 -0.085 0.000 0.759 951 L CB -0.827 41.234 42.059 0.004 0.000 0.903 951 L HN 0.247 nan 8.230 nan 0.000 0.435 952 E N 0.562 120.703 120.200 -0.097 0.000 2.017 952 E HA -0.267 4.085 4.350 0.004 0.000 0.193 952 E C 2.158 178.665 176.600 -0.155 0.000 0.997 952 E CA 1.219 57.561 56.400 -0.097 0.000 0.804 952 E CB -0.078 29.583 29.700 -0.064 0.000 0.757 952 E HN 0.263 nan 8.360 nan 0.000 0.448 953 L N 0.783 121.884 121.223 -0.203 0.000 2.043 953 L HA -0.169 4.174 4.340 0.004 0.000 0.212 953 L C 2.310 178.947 176.870 -0.388 0.000 1.075 953 L CA 2.660 57.312 54.840 -0.312 0.000 0.752 953 L CB -0.831 41.041 42.059 -0.310 0.000 0.891 953 L HN 0.320 nan 8.230 nan 0.000 0.432 954 T N -4.645 109.696 114.554 -0.356 0.000 3.086 954 T HA 0.138 4.490 4.350 0.004 0.000 0.250 954 T C 0.750 175.463 174.700 0.021 0.000 1.074 954 T CA 0.366 62.374 62.100 -0.152 0.000 0.988 954 T CB -0.330 68.417 68.868 -0.201 0.000 0.988 954 T HN 0.583 nan 8.240 nan 0.000 0.530 955 E N -0.621 119.529 120.200 -0.082 0.000 3.170 955 E HA -0.215 4.137 4.350 0.004 0.000 0.284 955 E C -0.836 175.678 176.600 -0.142 0.000 0.967 955 E CA 0.530 56.864 56.400 -0.111 0.000 0.919 955 E CB -2.212 27.398 29.700 -0.150 0.000 1.469 955 E HN 0.661 nan 8.360 nan 0.000 0.444 956 Y N -0.010 120.244 120.300 -0.076 0.000 2.480 956 Y HA 0.448 5.000 4.550 0.004 0.000 0.323 956 Y C 1.113 176.985 175.900 -0.046 0.000 1.267 956 Y CA -0.073 58.004 58.100 -0.039 0.000 1.336 956 Y CB 1.500 39.966 38.460 0.010 0.000 1.361 956 Y HN -0.156 nan 8.280 nan 0.000 0.518 957 T N 0.650 115.289 114.554 0.143 0.000 2.859 957 T HA 0.231 4.583 4.350 0.004 0.000 0.281 957 T C 1.102 175.836 174.700 0.056 0.000 1.005 957 T CA -0.617 61.517 62.100 0.057 0.000 1.025 957 T CB 0.852 69.729 68.868 0.015 0.000 0.977 957 T HN 0.747 nan 8.240 nan 0.000 0.458 958 R N 2.126 122.639 120.500 0.021 0.000 2.153 958 R HA -0.194 4.148 4.340 0.004 0.000 0.252 958 R C 1.390 177.682 176.300 -0.012 0.000 1.158 958 R CA 2.381 58.478 56.100 -0.005 0.000 0.975 958 R CB -0.050 30.224 30.300 -0.043 0.000 0.871 958 R HN 0.639 nan 8.270 nan 0.000 0.450 959 E N 0.210 120.404 120.200 -0.010 0.000 2.204 959 E HA -0.159 4.193 4.350 0.004 0.000 0.195 959 E C 1.719 178.301 176.600 -0.029 0.000 0.990 959 E CA 1.545 57.935 56.400 -0.018 0.000 0.821 959 E CB 0.032 29.724 29.700 -0.014 0.000 0.750 959 E HN 0.555 nan 8.360 nan 0.000 0.477 960 E N -0.079 120.108 120.200 -0.021 0.000 2.051 960 E HA -0.116 4.236 4.350 0.004 0.000 0.189 960 E C 2.265 178.757 176.600 -0.181 0.000 0.979 960 E CA 1.343 57.704 56.400 -0.064 0.000 0.803 960 E CB -0.091 29.633 29.700 0.041 0.000 0.761 960 E HN 0.296 nan 8.360 nan 0.000 0.451 961 V N 0.333 120.169 119.914 -0.130 0.000 2.255 961 V HA -0.095 4.027 4.120 0.004 0.000 0.243 961 V C 1.342 177.405 176.094 -0.052 0.000 1.038 961 V CA 0.659 62.884 62.300 -0.125 0.000 1.008 961 V CB -0.998 30.897 31.823 0.120 0.000 0.645 961 V HN 0.086 nan 8.190 nan 0.000 0.449 962 L N 2.206 123.414 121.223 -0.025 0.000 2.678 962 L HA 0.291 4.633 4.340 0.004 0.000 0.285 962 L C 1.569 178.433 176.870 -0.011 0.000 1.233 962 L CA 1.269 56.102 54.840 -0.012 0.000 0.920 962 L CB -0.626 41.423 42.059 -0.016 0.000 1.176 962 L HN 0.777 nan 8.230 nan 0.000 0.495 963 G N 2.272 111.080 108.800 0.014 0.000 2.217 963 G HA2 -0.237 3.726 3.960 0.004 0.000 0.246 963 G HA3 -0.237 3.726 3.960 0.004 0.000 0.246 963 G C 0.250 175.160 174.900 0.017 0.000 0.990 963 G CA -0.322 44.788 45.100 0.016 0.000 0.627 963 G HN 0.613 nan 8.290 nan 0.000 0.522 964 N N 0.840 119.547 118.700 0.013 0.000 2.405 964 N HA 0.301 5.043 4.740 0.004 0.000 0.299 964 N C -0.561 175.026 175.510 0.128 0.000 1.075 964 N CA -0.620 52.450 53.050 0.035 0.000 0.884 964 N CB 1.129 39.567 38.487 -0.082 0.000 1.194 964 N HN 0.306 nan 8.380 nan 0.000 0.491 965 N N 0.641 119.419 118.700 0.130 0.000 2.492 965 N HA -0.047 4.695 4.740 0.004 0.000 0.260 965 N C 1.125 176.746 175.510 0.185 0.000 1.215 965 N CA -0.069 53.050 53.050 0.115 0.000 0.923 965 N CB 0.900 39.428 38.487 0.069 0.000 1.092 965 N HN 0.529 nan 8.380 nan 0.000 0.448 966 C N 4.273 123.596 119.300 0.037 0.000 2.409 966 C HA -0.079 4.384 4.460 0.004 0.000 0.284 966 C C 2.540 177.308 174.990 -0.370 0.000 1.354 966 C CA 0.742 59.660 59.018 -0.167 0.000 1.787 966 C CB -1.232 26.381 27.740 -0.211 0.000 1.900 966 C HN 0.900 nan 8.230 nan 0.000 0.520 967 R N 0.903 121.302 120.500 -0.169 0.000 2.316 967 R HA -0.187 4.155 4.340 0.004 0.000 0.232 967 R C 1.638 177.847 176.300 -0.152 0.000 1.137 967 R CA 2.132 58.137 56.100 -0.158 0.000 1.012 967 R CB -1.299 28.964 30.300 -0.062 0.000 0.859 967 R HN 0.691 nan 8.270 nan 0.000 0.474 968 F N -0.529 119.381 119.950 -0.066 0.000 2.771 968 F HA 0.201 4.730 4.527 0.004 0.000 0.299 968 F C 1.071 176.841 175.800 -0.051 0.000 1.177 968 F CA 0.119 58.081 58.000 -0.064 0.000 1.450 968 F CB -0.004 38.939 39.000 -0.095 0.000 1.114 968 F HN -0.072 nan 8.300 nan 0.000 0.587 969 L N -0.220 120.655 121.223 -0.581 0.000 2.585 969 L HA 0.186 4.528 4.340 0.004 0.000 0.226 969 L C 0.932 177.739 176.870 -0.105 0.000 1.113 969 L CA 0.011 54.637 54.840 -0.357 0.000 0.876 969 L CB -0.246 41.533 42.059 -0.467 0.000 1.072 969 L HN 0.199 nan 8.230 nan 0.000 0.468 970 Q N -0.563 119.178 119.800 -0.098 0.000 2.382 970 Q HA 0.502 4.844 4.340 0.004 0.000 0.229 970 Q C 0.221 176.241 176.000 0.034 0.000 1.006 970 Q CA 0.208 56.001 55.803 -0.016 0.000 0.916 970 Q CB 1.416 30.119 28.738 -0.059 0.000 1.235 970 Q HN 0.167 nan 8.270 nan 0.000 0.512 971 G N -1.573 107.269 108.800 0.071 0.000 2.782 971 G HA2 0.429 4.391 3.960 0.004 0.000 0.304 971 G HA3 0.429 4.391 3.960 0.004 0.000 0.304 971 G C 0.079 174.931 174.900 -0.081 0.000 1.315 971 G CA -0.119 44.864 45.100 -0.196 0.000 0.791 971 G HN 0.512 nan 8.290 nan 0.000 0.519 972 R N -0.799 119.592 120.500 -0.182 0.000 2.105 972 R HA 0.086 4.428 4.340 0.004 0.000 0.239 972 R C 2.398 178.714 176.300 0.027 0.000 1.135 972 R CA 2.503 58.565 56.100 -0.064 0.000 0.967 972 R CB -1.244 29.005 30.300 -0.086 0.000 0.861 972 R HN 1.446 nan 8.270 nan 0.000 0.442 973 G N -0.065 108.818 108.800 0.137 0.000 2.920 973 G HA2 0.097 4.060 3.960 0.004 0.000 0.208 973 G HA3 0.097 4.060 3.960 0.004 0.000 0.208 973 G C 0.358 175.276 174.900 0.029 0.000 1.159 973 G CA 0.563 45.724 45.100 0.102 0.000 0.784 973 G HN 0.496 nan 8.290 nan 0.000 0.535 974 T N 1.765 116.348 114.554 0.049 0.000 2.799 974 T HA 0.143 4.495 4.350 0.004 0.000 0.296 974 T C -0.145 174.557 174.700 0.002 0.000 0.947 974 T CA -0.242 61.848 62.100 -0.017 0.000 1.141 974 T CB 1.390 70.255 68.868 -0.006 0.000 0.891 974 T HN 0.135 nan 8.240 nan 0.000 0.533 975 D N 2.238 122.647 120.400 0.016 0.000 2.417 975 D HA 0.021 4.663 4.640 0.004 0.000 0.250 975 D C 1.120 177.436 176.300 0.028 0.000 1.166 975 D CA -0.097 53.927 54.000 0.040 0.000 0.881 975 D CB 0.686 41.532 40.800 0.077 0.000 1.164 975 D HN 0.427 nan 8.370 nan 0.000 0.467 976 R N 2.777 123.291 120.500 0.022 0.000 2.193 976 R HA -0.064 4.278 4.340 0.004 0.000 0.213 976 R C 2.109 178.421 176.300 0.021 0.000 1.055 976 R CA 1.043 57.152 56.100 0.015 0.000 0.995 976 R CB -0.021 30.285 30.300 0.010 0.000 0.893 976 R HN 0.446 nan 8.270 nan 0.000 0.459 977 K N 0.950 121.366 120.400 0.028 0.000 2.148 977 K HA 0.035 4.358 4.320 0.004 0.000 0.204 977 K C 1.984 178.605 176.600 0.035 0.000 1.050 977 K CA 1.363 57.667 56.287 0.029 0.000 0.942 977 K CB -0.560 31.958 32.500 0.030 0.000 0.724 977 K HN 0.301 nan 8.250 nan 0.000 0.446 978 A N 0.557 123.405 122.820 0.045 0.000 1.872 978 A HA 0.062 4.384 4.320 0.004 0.000 0.214 978 A C 2.517 180.131 177.584 0.049 0.000 1.187 978 A CA 1.547 53.620 52.037 0.059 0.000 0.614 978 A CB -0.426 18.622 19.000 0.080 0.000 0.826 978 A HN 0.288 nan 8.150 nan 0.000 0.442 979 V N 0.195 120.126 119.914 0.028 0.000 2.568 979 V HA -0.283 3.839 4.120 0.004 0.000 0.253 979 V C 3.241 179.344 176.094 0.015 0.000 1.072 979 V CA 2.501 64.807 62.300 0.011 0.000 1.084 979 V CB -1.483 30.335 31.823 -0.008 0.000 0.676 979 V HN 0.809 nan 8.190 nan 0.000 0.469 980 Q N -0.224 119.588 119.800 0.019 0.000 2.046 980 Q HA -0.157 4.185 4.340 0.004 0.000 0.200 980 Q C 2.191 178.205 176.000 0.024 0.000 0.975 980 Q CA 2.044 57.857 55.803 0.018 0.000 0.836 980 Q CB -0.740 28.008 28.738 0.018 0.000 0.896 980 Q HN 0.678 nan 8.270 nan 0.000 0.428 981 L N -0.160 121.083 121.223 0.033 0.000 1.971 981 L HA -0.215 4.128 4.340 0.004 0.000 0.215 981 L C 2.772 179.670 176.870 0.046 0.000 1.072 981 L CA 1.768 56.632 54.840 0.039 0.000 0.758 981 L CB -0.657 41.431 42.059 0.048 0.000 0.889 981 L HN 0.433 nan 8.230 nan 0.000 0.433 982 I N -0.612 119.998 120.570 0.067 0.000 2.185 982 I HA -0.377 3.795 4.170 0.004 0.000 0.246 982 I C 2.875 179.008 176.117 0.027 0.000 1.088 982 I CA 1.445 62.797 61.300 0.087 0.000 1.347 982 I CB -0.424 37.642 38.000 0.110 0.000 1.041 982 I HN 0.292 nan 8.210 nan 0.000 0.415 983 R N 0.771 121.277 120.500 0.010 0.000 2.096 983 R HA -0.194 4.148 4.340 0.004 0.000 0.235 983 R C 1.865 178.164 176.300 -0.002 0.000 1.127 983 R CA 1.917 58.012 56.100 -0.008 0.000 0.968 983 R CB -0.122 30.176 30.300 -0.003 0.000 0.861 983 R HN 0.344 nan 8.270 nan 0.000 0.440 984 D N 0.215 120.623 120.400 0.013 0.000 2.084 984 D HA -0.119 4.523 4.640 0.004 0.000 0.196 984 D C 1.793 178.107 176.300 0.024 0.000 0.985 984 D CA 1.582 55.593 54.000 0.019 0.000 0.826 984 D CB -0.488 40.326 40.800 0.022 0.000 0.978 984 D HN 0.319 nan 8.370 nan 0.000 0.456 985 A N 0.842 123.677 122.820 0.026 0.000 1.903 985 A HA -0.211 4.111 4.320 0.004 0.000 0.219 985 A C 2.573 180.177 177.584 0.033 0.000 1.191 985 A CA 1.880 53.938 52.037 0.036 0.000 0.638 985 A CB -0.954 18.068 19.000 0.037 0.000 0.823 985 A HN 0.160 nan 8.150 nan 0.000 0.451 986 V N 0.074 119.964 119.914 -0.040 0.000 2.261 986 V HA -0.246 3.876 4.120 0.004 0.000 0.246 986 V C 3.188 179.301 176.094 0.033 0.000 1.047 986 V CA 2.973 65.188 62.300 -0.141 0.000 1.015 986 V CB -1.289 30.369 31.823 -0.275 0.000 0.642 986 V HN 0.779 nan 8.190 nan 0.000 0.446 987 K N 0.172 120.590 120.400 0.029 0.000 2.002 987 K HA -0.202 4.120 4.320 0.004 0.000 0.209 987 K C 2.158 178.807 176.600 0.081 0.000 1.048 987 K CA 2.155 58.478 56.287 0.060 0.000 0.930 987 K CB -1.459 31.063 32.500 0.036 0.000 0.714 987 K HN 0.696 nan 8.250 nan 0.000 0.438 988 E N 0.628 120.868 120.200 0.068 0.000 2.478 988 E HA -0.059 4.293 4.350 0.004 0.000 0.198 988 E C 0.622 177.279 176.600 0.095 0.000 1.046 988 E CA 0.699 57.139 56.400 0.066 0.000 0.870 988 E CB -0.729 29.001 29.700 0.049 0.000 0.818 988 E HN 0.689 nan 8.360 nan 0.000 0.527 989 Q N -0.650 119.241 119.800 0.152 0.000 2.453 989 Q HA -0.223 4.119 4.340 0.004 0.000 0.330 989 Q C -0.201 175.903 176.000 0.174 0.000 1.417 989 Q CA 0.893 56.839 55.803 0.238 0.000 0.902 989 Q CB -1.649 27.198 28.738 0.181 0.000 1.154 989 Q HN 0.732 nan 8.270 nan 0.000 0.395 990 R N -0.446 120.144 120.500 0.150 0.000 2.960 990 R HA 0.628 4.970 4.340 0.004 0.000 0.249 990 R C -0.784 175.582 176.300 0.110 0.000 1.192 990 R CA -1.226 54.937 56.100 0.104 0.000 1.035 990 R CB 0.831 31.171 30.300 0.067 0.000 1.234 990 R HN -0.063 nan 8.270 nan 0.000 0.493 991 D N 0.201 120.650 120.400 0.082 0.000 2.348 991 D HA 0.491 5.133 4.640 0.004 0.000 0.249 991 D C -0.707 175.628 176.300 0.058 0.000 1.110 991 D CA -0.087 53.964 54.000 0.084 0.000 0.967 991 D CB 1.508 42.368 40.800 0.102 0.000 1.139 991 D HN 0.396 nan 8.370 nan 0.000 0.466 992 V N -2.531 117.414 119.914 0.052 0.000 3.236 992 V HA 0.647 4.769 4.120 0.004 0.000 0.287 992 V C -0.971 175.101 176.094 -0.035 0.000 1.491 992 V CA -0.916 61.386 62.300 0.003 0.000 1.037 992 V CB 1.963 33.789 31.823 0.005 0.000 1.160 992 V HN 0.453 nan 8.190 nan 0.000 0.453 993 T N 1.687 116.197 114.554 -0.073 0.000 3.038 993 T HA 0.644 4.996 4.350 0.004 0.000 0.344 993 T C -0.692 173.991 174.700 -0.029 0.000 1.054 993 T CA -0.329 61.703 62.100 -0.114 0.000 1.092 993 T CB 1.134 69.879 68.868 -0.205 0.000 1.031 993 T HN 0.837 nan 8.240 nan 0.000 0.482 994 V N 3.069 123.008 119.914 0.042 0.000 2.667 994 V HA 0.515 4.637 4.120 0.004 0.000 0.308 994 V C 0.029 176.230 176.094 0.179 0.000 1.048 994 V CA -1.005 61.365 62.300 0.118 0.000 0.928 994 V CB 2.103 34.029 31.823 0.171 0.000 1.004 994 V HN 0.748 nan 8.190 nan 0.000 0.444 995 Q N 2.386 122.273 119.800 0.144 0.000 2.303 995 Q HA 0.670 5.012 4.340 0.004 0.000 0.257 995 Q C -1.408 174.755 176.000 0.271 0.000 0.941 995 Q CA -0.126 55.791 55.803 0.190 0.000 0.931 995 Q CB 1.811 30.590 28.738 0.069 0.000 1.215 995 Q HN 0.629 nan 8.270 nan 0.000 0.437 996 V N 4.932 125.017 119.914 0.286 0.000 2.962 996 V HA 0.478 4.600 4.120 0.004 0.000 0.313 996 V C -1.451 174.615 176.094 -0.046 0.000 1.099 996 V CA -0.995 61.400 62.300 0.158 0.000 0.971 996 V CB 2.188 34.038 31.823 0.045 0.000 1.028 996 V HN 0.815 nan 8.190 nan 0.000 0.430 997 L N 5.939 126.967 121.223 -0.325 0.000 2.276 997 L HA 0.554 4.897 4.340 0.004 0.000 0.286 997 L C -0.053 176.394 176.870 -0.704 0.000 1.061 997 L CA 0.752 55.104 54.840 -0.814 0.000 0.807 997 L CB 0.637 42.109 42.059 -0.979 0.000 1.177 997 L HN 0.821 nan 8.230 nan 0.000 0.429 998 N N 2.754 120.838 118.700 -1.025 0.000 2.701 998 N HA 0.526 5.268 4.740 0.004 0.000 0.290 998 N C -1.855 173.113 175.510 -0.903 0.000 1.338 998 N CA -0.706 51.838 53.050 -0.843 0.000 0.799 998 N CB 1.632 39.581 38.487 -0.896 0.000 1.491 998 N HN 0.362 nan 8.380 nan 0.000 0.540 999 Y N 0.141 120.298 120.300 -0.239 0.000 2.406 999 Y HA 0.244 4.795 4.550 0.003 0.000 0.340 999 Y C 0.640 176.671 175.900 0.219 0.000 0.975 999 Y CA -0.921 57.183 58.100 0.007 0.000 1.056 999 Y CB 1.546 39.997 38.460 -0.015 0.000 1.210 999 Y HN 0.472 nan 8.280 nan 0.000 0.448 1000 T N -1.763 113.032 114.554 0.401 0.000 2.701 1000 T HA 0.102 4.454 4.350 0.004 0.000 0.303 1000 T C 1.317 176.153 174.700 0.226 0.000 1.030 1000 T CA -0.501 61.778 62.100 0.297 0.000 1.010 1000 T CB 0.879 69.811 68.868 0.106 0.000 1.007 1000 T HN 0.812 nan 8.240 nan 0.000 0.532 1001 K N 0.230 120.623 120.400 -0.012 0.000 2.147 1001 K HA -0.055 4.267 4.320 0.004 0.000 0.205 1001 K C 2.368 178.876 176.600 -0.153 0.000 1.049 1001 K CA 1.427 57.492 56.287 -0.369 0.000 0.936 1001 K CB -1.058 30.795 32.500 -1.079 0.000 0.722 1001 K HN 0.802 nan 8.250 nan 0.000 0.446 1002 G N -0.570 108.173 108.800 -0.096 0.000 2.422 1002 G HA2 -0.075 3.887 3.960 0.004 0.000 0.218 1002 G HA3 -0.075 3.887 3.960 0.004 0.000 0.218 1002 G C 1.010 175.914 174.900 0.006 0.000 1.140 1002 G CA 0.971 46.040 45.100 -0.051 0.000 0.775 1002 G HN 0.570 nan 8.290 nan 0.000 0.545 1003 G N -1.132 107.710 108.800 0.070 0.000 2.260 1003 G HA2 -0.192 3.770 3.960 0.004 0.000 0.179 1003 G HA3 -0.192 3.770 3.960 0.004 0.000 0.179 1003 G C 0.426 175.442 174.900 0.194 0.000 1.002 1003 G CA 0.208 45.378 45.100 0.117 0.000 0.677 1003 G HN 0.653 nan 8.290 nan 0.000 0.486 1004 R N 1.241 121.825 120.500 0.140 0.000 2.442 1004 R HA 0.609 4.951 4.340 0.004 0.000 0.291 1004 R C 0.599 176.964 176.300 0.108 0.000 1.069 1004 R CA 0.503 56.669 56.100 0.110 0.000 1.022 1004 R CB 0.426 30.764 30.300 0.063 0.000 0.976 1004 R HN 0.494 nan 8.270 nan 0.000 0.443 1005 A N 4.892 127.685 122.820 -0.044 0.000 2.327 1005 A HA 0.522 4.845 4.320 0.004 0.000 0.283 1005 A C -0.747 176.711 177.584 -0.210 0.000 1.127 1005 A CA -0.550 51.235 52.037 -0.421 0.000 0.810 1005 A CB 0.300 18.901 19.000 -0.665 0.000 1.066 1005 A HN 0.722 nan 8.150 nan 0.000 0.492 1006 F N -1.383 118.284 119.950 -0.472 0.000 2.645 1006 F HA 0.719 5.249 4.527 0.005 0.000 0.310 1006 F C -1.414 174.149 175.800 -0.395 0.000 1.102 1006 F CA -1.805 56.007 58.000 -0.314 0.000 0.952 1006 F CB 0.802 39.719 39.000 -0.139 0.000 1.326 1006 F HN 0.541 nan 8.300 nan 0.000 0.456 1007 W N 2.392 123.722 121.300 0.049 0.000 2.316 1007 W HA 0.415 5.076 4.660 0.002 0.000 0.311 1007 W C -0.025 176.561 176.519 0.111 0.000 1.217 1007 W CA -0.185 57.139 57.345 -0.035 0.000 1.199 1007 W CB 1.062 30.534 29.460 0.020 0.000 1.202 1007 W HN 0.544 nan 8.180 nan 0.000 0.528 1008 N N 4.140 122.983 118.700 0.238 0.000 2.524 1008 N HA 0.151 4.893 4.740 0.004 0.000 0.261 1008 N C -1.735 173.964 175.510 0.315 0.000 0.998 1008 N CA -0.666 52.557 53.050 0.289 0.000 0.915 1008 N CB 1.000 39.530 38.487 0.072 0.000 1.187 1008 N HN 0.404 nan 8.380 nan 0.000 0.507 1009 L N 5.597 127.005 121.223 0.309 0.000 2.385 1009 L HA 0.423 4.765 4.340 0.004 0.000 0.285 1009 L C -1.098 175.959 176.870 0.311 0.000 1.125 1009 L CA -0.321 54.666 54.840 0.246 0.000 0.890 1009 L CB -0.734 41.427 42.059 0.170 0.000 1.251 1009 L HN 0.363 nan 8.230 nan 0.000 0.445 1010 F N 5.349 125.386 119.950 0.145 0.000 2.408 1010 F HA 0.397 4.925 4.527 0.002 0.000 0.344 1010 F C -0.601 175.310 175.800 0.185 0.000 1.112 1010 F CA -0.491 57.602 58.000 0.155 0.000 1.096 1010 F CB 0.535 39.604 39.000 0.115 0.000 1.129 1010 F HN 0.618 nan 8.300 nan 0.000 0.486 1011 H N 7.040 125.772 119.070 -0.564 0.000 2.547 1011 H HA 0.542 5.100 4.556 0.003 0.000 0.342 1011 H C -1.784 173.098 175.328 -0.744 0.000 1.048 1011 H CA -1.188 54.526 56.048 -0.557 0.000 1.204 1011 H CB 1.749 31.394 29.762 -0.195 0.000 1.493 1011 H HN 0.742 nan 8.280 nan 0.000 0.511 1012 L N 4.337 125.245 121.223 -0.525 0.000 2.325 1012 L HA 0.391 4.733 4.340 0.004 0.000 0.278 1012 L C -1.133 175.602 176.870 -0.225 0.000 1.023 1012 L CA -0.142 54.471 54.840 -0.379 0.000 0.811 1012 L CB 1.682 43.604 42.059 -0.228 0.000 1.249 1012 L HN 0.747 nan 8.230 nan 0.000 0.431 1013 Q N 3.030 122.768 119.800 -0.103 0.000 2.340 1013 Q HA 0.527 4.869 4.340 0.004 0.000 0.276 1013 Q C -1.687 174.368 176.000 0.091 0.000 1.048 1013 Q CA -0.918 54.855 55.803 -0.051 0.000 0.832 1013 Q CB 2.753 31.376 28.738 -0.192 0.000 1.373 1013 Q HN 0.478 nan 8.270 nan 0.000 0.409 1014 V N 2.448 122.397 119.914 0.058 0.000 2.407 1014 V HA 0.310 4.432 4.120 0.004 0.000 0.278 1014 V C 0.028 176.075 176.094 -0.079 0.000 1.037 1014 V CA -0.560 61.722 62.300 -0.031 0.000 0.900 1014 V CB 1.319 33.117 31.823 -0.043 0.000 0.983 1014 V HN 0.755 nan 8.190 nan 0.000 0.459 1015 M N 4.938 124.468 119.600 -0.117 0.000 2.974 1015 M HA 0.259 4.741 4.480 0.004 0.000 0.301 1015 M C 1.127 177.354 176.300 -0.122 0.000 1.409 1015 M CA 0.155 55.417 55.300 -0.063 0.000 1.515 1015 M CB -0.336 32.293 32.600 0.048 0.000 1.163 1015 M HN 0.630 nan 8.290 nan 0.000 0.520 1016 R N 1.195 121.635 120.500 -0.101 0.000 2.339 1016 R HA -0.084 4.258 4.340 0.004 0.000 0.199 1016 R C 0.013 176.257 176.300 -0.092 0.000 1.018 1016 R CA 0.129 56.166 56.100 -0.105 0.000 1.036 1016 R CB -0.153 30.104 30.300 -0.072 0.000 0.899 1016 R HN 0.571 nan 8.270 nan 0.000 0.473 1017 D N 0.721 121.075 120.400 -0.077 0.000 3.304 1017 D HA -0.180 4.462 4.640 0.004 0.000 0.241 1017 D C 0.191 176.439 176.300 -0.087 0.000 1.310 1017 D CA 1.064 55.027 54.000 -0.061 0.000 0.884 1017 D CB 0.254 41.037 40.800 -0.028 0.000 1.167 1017 D HN 0.419 nan 8.370 nan 0.000 0.598 1018 E N 2.619 122.777 120.200 -0.069 0.000 0.653 1018 E HA 0.165 4.517 4.350 0.004 0.000 0.130 1018 E C -1.286 175.283 176.600 -0.051 0.000 2.497 1018 E CA -0.534 55.824 56.400 -0.070 0.000 1.479 1018 E CB -0.035 29.611 29.700 -0.090 0.000 0.571 1018 E HN 0.297 nan 8.360 nan 0.000 0.895 1019 N N -0.053 118.617 118.700 -0.050 0.000 2.968 1019 N HA 0.382 5.124 4.740 0.004 0.000 0.192 1019 N C -0.079 175.408 175.510 -0.038 0.000 1.357 1019 N CA 0.684 53.712 53.050 -0.038 0.000 1.069 1019 N CB 1.155 39.623 38.487 -0.032 0.000 1.596 1019 N HN 0.679 nan 8.380 nan 0.000 0.588 1020 G N 0.437 109.211 108.800 -0.043 0.000 2.493 1020 G HA2 -0.232 3.730 3.960 0.004 0.000 0.206 1020 G HA3 -0.232 3.730 3.960 0.004 0.000 0.206 1020 G C -0.409 174.458 174.900 -0.054 0.000 1.109 1020 G CA -0.348 44.728 45.100 -0.040 0.000 0.689 1020 G HN 0.349 nan 8.290 nan 0.000 0.516 1021 D N 1.577 121.939 120.400 -0.064 0.000 2.382 1021 D HA 0.428 5.070 4.640 0.004 0.000 0.245 1021 D C 0.716 176.941 176.300 -0.124 0.000 1.120 1021 D CA 0.044 53.994 54.000 -0.084 0.000 0.890 1021 D CB 1.982 42.732 40.800 -0.083 0.000 1.201 1021 D HN 0.251 nan 8.370 nan 0.000 0.433 1022 V N 2.100 121.922 119.914 -0.152 0.000 2.555 1022 V HA 0.304 4.426 4.120 0.004 0.000 0.286 1022 V C 1.332 177.253 176.094 -0.289 0.000 1.044 1022 V CA 0.438 62.592 62.300 -0.242 0.000 1.026 1022 V CB 0.849 32.486 31.823 -0.310 0.000 0.981 1022 V HN 0.762 nan 8.190 nan 0.000 0.480 1023 Q N 3.985 123.574 119.800 -0.352 0.000 2.462 1023 Q HA 0.325 4.667 4.340 0.004 0.000 0.224 1023 Q C 0.284 175.857 176.000 -0.711 0.000 0.911 1023 Q CA 0.559 56.044 55.803 -0.530 0.000 0.925 1023 Q CB 0.355 28.765 28.738 -0.548 0.000 1.063 1023 Q HN 0.799 nan 8.270 nan 0.000 0.572 1024 Y N -2.570 117.600 120.300 -0.217 0.000 2.615 1024 Y HA 0.694 5.246 4.550 0.003 0.000 0.341 1024 Y C -1.213 174.514 175.900 -0.289 0.000 1.089 1024 Y CA -1.754 56.246 58.100 -0.166 0.000 1.049 1024 Y CB 2.067 40.494 38.460 -0.054 0.000 1.296 1024 Y HN 0.206 nan 8.280 nan 0.000 0.470 1025 F N 2.055 122.140 119.950 0.224 0.000 2.482 1025 F HA 0.604 5.133 4.527 0.004 0.000 0.331 1025 F C -0.478 175.390 175.800 0.113 0.000 1.115 1025 F CA -0.938 57.139 58.000 0.129 0.000 0.955 1025 F CB 1.363 40.435 39.000 0.120 0.000 1.136 1025 F HN 0.112 nan 8.300 nan 0.000 0.452 1026 I N 2.528 123.249 120.570 0.251 0.000 2.378 1026 I HA 0.584 4.756 4.170 0.004 0.000 0.291 1026 I C 0.151 176.350 176.117 0.138 0.000 0.992 1026 I CA -0.633 60.753 61.300 0.144 0.000 1.154 1026 I CB 1.753 39.758 38.000 0.007 0.000 1.315 1026 I HN 0.684 nan 8.210 nan 0.000 0.448 1027 G N 5.568 114.495 108.800 0.212 0.000 2.544 1027 G HA2 0.596 4.559 3.960 0.004 0.000 0.313 1027 G HA3 0.596 4.559 3.960 0.004 0.000 0.313 1027 G C -1.041 174.040 174.900 0.301 0.000 1.316 1027 G CA -0.355 44.931 45.100 0.309 0.000 0.944 1027 G HN 0.318 nan 8.290 nan 0.000 0.489 1028 V N 2.382 122.434 119.914 0.229 0.000 2.394 1028 V HA 0.425 4.547 4.120 0.004 0.000 0.282 1028 V C -0.283 176.041 176.094 0.383 0.000 1.031 1028 V CA -0.648 61.815 62.300 0.271 0.000 0.881 1028 V CB 1.361 33.280 31.823 0.160 0.000 0.982 1028 V HN 0.736 nan 8.190 nan 0.000 0.451 1029 Q N 3.364 123.399 119.800 0.391 0.000 2.312 1029 Q HA 0.647 4.989 4.340 0.004 0.000 0.263 1029 Q C -0.979 175.216 176.000 0.324 0.000 0.995 1029 Q CA -0.347 55.706 55.803 0.415 0.000 0.853 1029 Q CB 2.291 31.311 28.738 0.471 0.000 1.300 1029 Q HN 0.725 nan 8.270 nan 0.000 0.448 1030 Q N 1.046 121.031 119.800 0.308 0.000 2.274 1030 Q HA 0.251 4.593 4.340 0.004 0.000 0.268 1030 Q C -1.228 174.925 176.000 0.255 0.000 1.015 1030 Q CA -0.602 55.341 55.803 0.234 0.000 0.775 1030 Q CB 2.542 31.395 28.738 0.190 0.000 1.256 1030 Q HN 0.587 nan 8.270 nan 0.000 0.442 1031 E N 4.378 124.688 120.200 0.183 0.000 2.299 1031 E HA 0.229 4.581 4.350 0.004 0.000 0.272 1031 E C -0.626 176.095 176.600 0.201 0.000 1.043 1031 E CA 0.030 56.556 56.400 0.209 0.000 0.895 1031 E CB 0.478 30.181 29.700 0.006 0.000 1.011 1031 E HN 0.513 nan 8.360 nan 0.000 0.432 1032 M N 0.000 119.763 119.600 0.271 0.000 2.572 1032 M HA 0.000 4.482 4.480 0.004 0.000 0.227 1032 M CA 0.000 55.414 55.300 0.190 0.000 0.988 1032 M CB 0.000 32.690 32.600 0.150 0.000 1.302 1032 M HN 0.000 nan 8.290 nan 0.000 0.411