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_D 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 0.254 0.000 0.838 929 K CB 0.000 32.638 32.500 0.230 0.000 1.064 930 S N 1.513 117.386 115.700 0.289 0.000 2.489 930 S HA 0.747 5.217 4.470 -0.001 0.000 0.277 930 S C -0.997 173.839 174.600 0.393 0.000 1.230 930 S CA -0.246 58.130 58.200 0.292 0.000 1.053 930 S CB -0.668 62.706 63.200 0.290 0.000 0.955 930 S HN 0.603 nan 8.310 nan 0.000 0.488 931 F N 2.803 122.841 119.950 0.147 0.000 2.741 931 F HA 0.739 5.265 4.527 -0.001 0.000 0.311 931 F C -1.235 174.506 175.800 -0.098 0.000 1.149 931 F CA -1.156 56.873 58.000 0.048 0.000 0.930 931 F CB 0.792 39.841 39.000 0.083 0.000 1.312 931 F HN 0.445 nan 8.300 nan 0.000 0.450 932 V N -0.137 119.815 119.914 0.063 0.000 3.130 932 V HA 0.788 4.908 4.120 -0.001 0.000 0.310 932 V C -1.230 174.991 176.094 0.213 0.000 1.158 932 V CA -1.193 61.056 62.300 -0.086 0.000 1.029 932 V CB 2.022 33.578 31.823 -0.446 0.000 1.057 932 V HN 0.965 nan 8.190 nan 0.000 0.436 933 I N 1.535 122.224 120.570 0.197 0.000 2.466 933 I HA 0.586 4.755 4.170 -0.001 0.000 0.289 933 I C -0.184 176.014 176.117 0.134 0.000 1.026 933 I CA -0.256 61.144 61.300 0.167 0.000 1.078 933 I CB 2.125 40.173 38.000 0.080 0.000 1.249 933 I HN 0.875 nan 8.210 nan 0.000 0.429 934 T N 3.278 117.953 114.554 0.202 0.000 2.912 934 T HA 0.284 4.634 4.350 -0.001 0.000 0.288 934 T C -1.114 173.797 174.700 0.352 0.000 1.030 934 T CA -0.439 61.803 62.100 0.237 0.000 1.020 934 T CB 1.434 70.445 68.868 0.239 0.000 1.056 934 T HN 0.532 nan 8.240 nan 0.000 0.480 935 D N 3.485 124.072 120.400 0.310 0.000 2.472 935 D HA 0.342 4.982 4.640 -0.001 0.000 0.234 935 D C -1.529 174.901 176.300 0.216 0.000 1.088 935 D CA -2.265 51.929 54.000 0.323 0.000 0.882 935 D CB 1.834 42.812 40.800 0.297 0.000 1.037 935 D HN 0.263 nan 8.370 nan 0.000 0.520 936 P HA -0.084 nan 4.420 nan 0.000 0.234 936 P C 0.983 178.344 177.300 0.103 0.000 1.167 936 P CA 0.462 63.689 63.100 0.212 0.000 0.763 936 P CB 0.105 31.996 31.700 0.319 0.000 0.835 937 R N -0.214 120.316 120.500 0.051 0.000 2.310 937 R HA 0.265 4.604 4.340 -0.001 0.000 0.202 937 R C 1.216 177.539 176.300 0.039 0.000 0.933 937 R CA 0.412 56.523 56.100 0.019 0.000 1.054 937 R CB -0.955 29.327 30.300 -0.030 0.000 0.985 937 R HN 0.247 nan 8.270 nan 0.000 0.489 938 L N 0.945 122.207 121.223 0.065 0.000 2.334 938 L HA 0.490 4.830 4.340 -0.001 0.000 0.270 938 L C -2.141 174.765 176.870 0.060 0.000 1.018 938 L CA -2.557 52.320 54.840 0.061 0.000 0.811 938 L CB 2.265 44.368 42.059 0.074 0.000 1.271 938 L HN 0.072 nan 8.230 nan 0.000 0.443 939 P HA 0.027 nan 4.420 nan 0.000 0.271 939 P C -0.430 176.898 177.300 0.047 0.000 1.233 939 P CA 0.395 63.521 63.100 0.043 0.000 0.764 939 P CB 0.981 32.701 31.700 0.032 0.000 0.825 940 D N 2.567 122.996 120.400 0.048 0.000 3.059 940 D HA -0.213 4.426 4.640 -0.001 0.000 0.208 940 D C 0.352 176.688 176.300 0.060 0.000 1.079 940 D CA 1.253 55.281 54.000 0.047 0.000 0.986 940 D CB -2.214 38.610 40.800 0.040 0.000 1.090 940 D HN 0.816 nan 8.370 nan 0.000 0.428 941 N N -1.180 117.570 118.700 0.082 0.000 2.696 941 N HA -0.164 4.575 4.740 -0.001 0.000 0.256 941 N C -2.363 173.212 175.510 0.107 0.000 1.031 941 N CA 0.474 53.594 53.050 0.116 0.000 0.730 941 N CB -0.051 38.504 38.487 0.112 0.000 0.894 941 N HN 0.294 nan 8.380 nan 0.000 0.544 942 P HA 0.068 nan 4.420 nan 0.000 0.271 942 P C 0.350 177.709 177.300 0.099 0.000 1.218 942 P CA 0.127 63.281 63.100 0.089 0.000 0.780 942 P CB 0.670 32.414 31.700 0.074 0.000 0.901 943 I N 3.923 124.542 120.570 0.082 0.000 2.517 943 I HA 0.015 4.184 4.170 -0.001 0.000 0.285 943 I C 1.880 178.032 176.117 0.058 0.000 1.106 943 I CA 0.070 61.407 61.300 0.062 0.000 1.402 943 I CB 0.309 38.331 38.000 0.036 0.000 1.399 943 I HN 0.355 nan 8.210 nan 0.000 0.535 944 I N 3.826 124.445 120.570 0.082 0.000 3.941 944 I HA 0.339 4.508 4.170 -0.001 0.000 0.321 944 I C -0.066 176.128 176.117 0.128 0.000 1.284 944 I CA 0.242 61.598 61.300 0.093 0.000 1.226 944 I CB 0.567 38.633 38.000 0.110 0.000 1.045 944 I HN 0.336 nan 8.210 nan 0.000 0.420 945 F N 2.018 121.934 119.950 -0.057 0.000 2.615 945 F HA 0.761 5.288 4.527 -0.001 0.000 0.312 945 F C -1.517 174.189 175.800 -0.156 0.000 1.119 945 F CA -0.716 57.233 58.000 -0.085 0.000 0.979 945 F CB 1.829 40.783 39.000 -0.076 0.000 1.266 945 F HN -0.027 nan 8.300 nan 0.000 0.444 946 A N 3.901 126.116 122.820 -1.009 0.000 2.402 946 A HA 0.618 4.937 4.320 -0.001 0.000 0.291 946 A C -0.615 176.444 177.584 -0.874 0.000 1.051 946 A CA -0.192 51.411 52.037 -0.723 0.000 0.716 946 A CB 0.970 19.776 19.000 -0.323 0.000 1.223 946 A HN 1.122 nan 8.150 nan 0.000 0.425 947 S N 1.668 116.901 115.700 -0.778 0.000 2.587 947 S HA 0.131 4.601 4.470 -0.001 0.000 0.260 947 S C 0.357 174.822 174.600 -0.226 0.000 1.353 947 S CA 0.457 58.329 58.200 -0.546 0.000 0.995 947 S CB 0.488 63.262 63.200 -0.711 0.000 0.912 947 S HN 0.582 nan 8.310 nan 0.000 0.568 948 D N 1.722 122.053 120.400 -0.116 0.000 2.097 948 D HA -0.040 4.599 4.640 -0.001 0.000 0.195 948 D C 2.679 178.977 176.300 -0.003 0.000 0.989 948 D CA 2.032 56.005 54.000 -0.045 0.000 0.827 948 D CB -0.862 39.927 40.800 -0.018 0.000 0.966 948 D HN 0.731 nan 8.370 nan 0.000 0.456 949 R N 0.522 121.034 120.500 0.020 0.000 2.139 949 R HA -0.182 4.157 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 1.656 57.779 56.100 0.039 0.000 0.976 949 R CB -1.962 28.383 30.300 0.075 0.000 0.866 949 R HN 0.336 nan 8.270 nan 0.000 0.449 950 F N 1.056 120.963 119.950 -0.072 0.000 2.102 950 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 950 F C 2.106 177.889 175.800 -0.027 0.000 1.105 950 F CA 1.691 59.661 58.000 -0.050 0.000 1.239 950 F CB -0.177 38.770 39.000 -0.088 0.000 0.991 950 F HN 0.120 nan 8.300 nan 0.000 0.474 951 L N -0.116 121.099 121.223 -0.014 0.000 2.131 951 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 951 L C 2.442 179.247 176.870 -0.108 0.000 1.092 951 L CA 1.680 56.479 54.840 -0.068 0.000 0.759 951 L CB -0.824 41.244 42.059 0.016 0.000 0.903 951 L HN 0.248 nan 8.230 nan 0.000 0.435 952 E N 0.565 120.710 120.200 -0.092 0.000 2.017 952 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 952 E C 2.160 178.667 176.600 -0.155 0.000 0.997 952 E CA 1.238 57.582 56.400 -0.094 0.000 0.804 952 E CB -0.082 29.580 29.700 -0.063 0.000 0.757 952 E HN 0.263 nan 8.360 nan 0.000 0.448 953 L N 0.799 121.899 121.223 -0.205 0.000 2.043 953 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 953 L C 2.316 178.948 176.870 -0.397 0.000 1.075 953 L CA 2.679 57.327 54.840 -0.321 0.000 0.752 953 L CB -0.853 41.011 42.059 -0.324 0.000 0.891 953 L HN 0.323 nan 8.230 nan 0.000 0.432 954 T N -4.603 109.734 114.554 -0.361 0.000 3.107 954 T HA 0.134 4.484 4.350 -0.001 0.000 0.249 954 T C 0.758 175.474 174.700 0.027 0.000 1.096 954 T CA 0.368 62.377 62.100 -0.152 0.000 1.012 954 T CB -0.345 68.401 68.868 -0.204 0.000 0.977 954 T HN 0.590 nan 8.240 nan 0.000 0.527 955 E N -0.637 119.517 120.200 -0.078 0.000 3.170 955 E HA -0.218 4.131 4.350 -0.001 0.000 0.284 955 E C -0.825 175.696 176.600 -0.133 0.000 0.967 955 E CA 0.552 56.889 56.400 -0.105 0.000 0.919 955 E CB -2.203 27.409 29.700 -0.146 0.000 1.469 955 E HN 0.662 nan 8.360 nan 0.000 0.444 956 Y N -0.009 120.249 120.300 -0.069 0.000 2.480 956 Y HA 0.449 4.998 4.550 -0.001 0.000 0.323 956 Y C 1.112 176.989 175.900 -0.039 0.000 1.267 956 Y CA -0.075 58.006 58.100 -0.032 0.000 1.336 956 Y CB 1.486 39.958 38.460 0.020 0.000 1.361 956 Y HN -0.158 nan 8.280 nan 0.000 0.518 957 T N 0.612 115.256 114.554 0.151 0.000 2.855 957 T HA 0.231 4.580 4.350 -0.001 0.000 0.281 957 T C 1.090 175.827 174.700 0.060 0.000 1.007 957 T CA -0.623 61.514 62.100 0.062 0.000 1.009 957 T CB 0.852 69.731 68.868 0.018 0.000 0.983 957 T HN 0.745 nan 8.240 nan 0.000 0.455 958 R N 2.129 122.643 120.500 0.023 0.000 2.153 958 R HA -0.191 4.149 4.340 -0.001 0.000 0.252 958 R C 1.366 177.659 176.300 -0.012 0.000 1.158 958 R CA 2.349 58.446 56.100 -0.004 0.000 0.975 958 R CB -0.036 30.238 30.300 -0.043 0.000 0.871 958 R HN 0.634 nan 8.270 nan 0.000 0.450 959 E N 0.207 120.402 120.200 -0.009 0.000 2.204 959 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 959 E C 1.710 178.293 176.600 -0.029 0.000 0.989 959 E CA 1.500 57.890 56.400 -0.017 0.000 0.824 959 E CB 0.039 29.731 29.700 -0.014 0.000 0.756 959 E HN 0.547 nan 8.360 nan 0.000 0.477 960 E N -0.061 120.127 120.200 -0.019 0.000 2.051 960 E HA -0.121 4.229 4.350 -0.001 0.000 0.189 960 E C 2.270 178.764 176.600 -0.178 0.000 0.979 960 E CA 1.378 57.742 56.400 -0.061 0.000 0.803 960 E CB -0.110 29.618 29.700 0.047 0.000 0.761 960 E HN 0.293 nan 8.360 nan 0.000 0.451 961 V N 0.392 120.229 119.914 -0.129 0.000 2.244 961 V HA -0.107 4.012 4.120 -0.001 0.000 0.244 961 V C 1.353 177.412 176.094 -0.057 0.000 1.042 961 V CA 0.700 62.924 62.300 -0.127 0.000 1.006 961 V CB -1.031 30.863 31.823 0.119 0.000 0.641 961 V HN 0.092 nan 8.190 nan 0.000 0.446 962 L N 2.247 123.453 121.223 -0.029 0.000 2.678 962 L HA 0.282 4.622 4.340 -0.001 0.000 0.285 962 L C 1.553 178.415 176.870 -0.014 0.000 1.233 962 L CA 1.260 56.090 54.840 -0.016 0.000 0.920 962 L CB -0.687 41.360 42.059 -0.020 0.000 1.176 962 L HN 0.789 nan 8.230 nan 0.000 0.495 963 G N 2.252 111.059 108.800 0.011 0.000 2.213 963 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.236 963 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.236 963 G C 0.240 175.149 174.900 0.014 0.000 0.991 963 G CA -0.341 44.768 45.100 0.014 0.000 0.629 963 G HN 0.608 nan 8.290 nan 0.000 0.517 964 N N 0.812 119.517 118.700 0.009 0.000 2.417 964 N HA 0.309 5.048 4.740 -0.001 0.000 0.300 964 N C -0.584 175.000 175.510 0.124 0.000 1.102 964 N CA -0.623 52.445 53.050 0.029 0.000 0.886 964 N CB 1.133 39.565 38.487 -0.091 0.000 1.203 964 N HN 0.297 nan 8.380 nan 0.000 0.496 965 N N 0.639 119.416 118.700 0.129 0.000 2.492 965 N HA -0.042 4.698 4.740 -0.001 0.000 0.260 965 N C 1.144 176.770 175.510 0.193 0.000 1.215 965 N CA -0.084 53.036 53.050 0.117 0.000 0.923 965 N CB 0.898 39.428 38.487 0.071 0.000 1.092 965 N HN 0.528 nan 8.380 nan 0.000 0.448 966 C N 4.410 123.740 119.300 0.049 0.000 2.410 966 C HA -0.094 4.365 4.460 -0.001 0.000 0.281 966 C C 2.565 177.341 174.990 -0.356 0.000 1.318 966 C CA 0.851 59.779 59.018 -0.149 0.000 1.776 966 C CB -1.210 26.410 27.740 -0.199 0.000 1.942 966 C HN 0.913 nan 8.230 nan 0.000 0.508 967 R N 0.934 121.338 120.500 -0.161 0.000 2.332 967 R HA -0.202 4.137 4.340 -0.001 0.000 0.239 967 R C 1.642 177.852 176.300 -0.150 0.000 1.160 967 R CA 2.226 58.234 56.100 -0.154 0.000 1.020 967 R CB -1.345 28.919 30.300 -0.059 0.000 0.859 967 R HN 0.693 nan 8.270 nan 0.000 0.478 968 F N -0.489 119.421 119.950 -0.066 0.000 2.773 968 F HA 0.201 4.727 4.527 -0.001 0.000 0.299 968 F C 1.056 176.825 175.800 -0.052 0.000 1.204 968 F CA 0.115 58.076 58.000 -0.064 0.000 1.454 968 F CB 0.003 38.947 39.000 -0.093 0.000 1.117 968 F HN -0.068 nan 8.300 nan 0.000 0.590 969 L N -0.257 120.616 121.223 -0.584 0.000 2.554 969 L HA 0.192 4.532 4.340 -0.001 0.000 0.225 969 L C 0.925 177.728 176.870 -0.111 0.000 1.104 969 L CA 0.001 54.621 54.840 -0.367 0.000 0.866 969 L CB -0.219 41.552 42.059 -0.480 0.000 1.047 969 L HN 0.197 nan 8.230 nan 0.000 0.468 970 Q N -0.547 119.190 119.800 -0.104 0.000 2.382 970 Q HA 0.500 4.840 4.340 -0.001 0.000 0.229 970 Q C 0.221 176.233 176.000 0.019 0.000 1.006 970 Q CA 0.212 56.001 55.803 -0.023 0.000 0.916 970 Q CB 1.416 30.115 28.738 -0.064 0.000 1.235 970 Q HN 0.166 nan 8.270 nan 0.000 0.512 971 G N -1.562 107.266 108.800 0.047 0.000 2.782 971 G HA2 0.429 4.389 3.960 -0.001 0.000 0.304 971 G HA3 0.429 4.389 3.960 -0.001 0.000 0.304 971 G C 0.098 174.935 174.900 -0.105 0.000 1.315 971 G CA -0.118 44.842 45.100 -0.233 0.000 0.791 971 G HN 0.514 nan 8.290 nan 0.000 0.519 972 R N -0.801 119.579 120.500 -0.201 0.000 2.105 972 R HA 0.076 4.415 4.340 -0.001 0.000 0.239 972 R C 2.410 178.721 176.300 0.019 0.000 1.135 972 R CA 2.530 58.585 56.100 -0.075 0.000 0.967 972 R CB -1.277 28.967 30.300 -0.094 0.000 0.861 972 R HN 1.451 nan 8.270 nan 0.000 0.442 973 G N -0.052 108.825 108.800 0.127 0.000 2.920 973 G HA2 0.097 4.056 3.960 -0.001 0.000 0.208 973 G HA3 0.097 4.056 3.960 -0.001 0.000 0.208 973 G C 0.362 175.280 174.900 0.030 0.000 1.159 973 G CA 0.567 45.728 45.100 0.100 0.000 0.784 973 G HN 0.499 nan 8.290 nan 0.000 0.535 974 T N 1.776 116.360 114.554 0.049 0.000 2.799 974 T HA 0.139 4.489 4.350 -0.001 0.000 0.296 974 T C -0.137 174.563 174.700 -0.001 0.000 0.947 974 T CA -0.240 61.850 62.100 -0.018 0.000 1.141 974 T CB 1.376 70.239 68.868 -0.008 0.000 0.891 974 T HN 0.135 nan 8.240 nan 0.000 0.533 975 D N 2.268 122.675 120.400 0.013 0.000 2.417 975 D HA 0.020 4.659 4.640 -0.001 0.000 0.250 975 D C 1.129 177.445 176.300 0.026 0.000 1.166 975 D CA -0.087 53.935 54.000 0.038 0.000 0.881 975 D CB 0.681 41.527 40.800 0.076 0.000 1.164 975 D HN 0.429 nan 8.370 nan 0.000 0.467 976 R N 2.799 123.311 120.500 0.021 0.000 2.193 976 R HA -0.070 4.269 4.340 -0.001 0.000 0.213 976 R C 2.136 178.448 176.300 0.020 0.000 1.055 976 R CA 1.087 57.196 56.100 0.014 0.000 0.995 976 R CB -0.033 30.273 30.300 0.009 0.000 0.893 976 R HN 0.448 nan 8.270 nan 0.000 0.459 977 K N 0.963 121.379 120.400 0.027 0.000 2.148 977 K HA 0.019 4.338 4.320 -0.001 0.000 0.204 977 K C 1.988 178.610 176.600 0.036 0.000 1.050 977 K CA 1.407 57.711 56.287 0.029 0.000 0.942 977 K CB -0.591 31.927 32.500 0.031 0.000 0.724 977 K HN 0.308 nan 8.250 nan 0.000 0.446 978 A N 0.530 123.377 122.820 0.045 0.000 1.872 978 A HA 0.066 4.385 4.320 -0.001 0.000 0.214 978 A C 2.519 180.132 177.584 0.048 0.000 1.187 978 A CA 1.538 53.610 52.037 0.059 0.000 0.614 978 A CB -0.406 18.642 19.000 0.080 0.000 0.826 978 A HN 0.291 nan 8.150 nan 0.000 0.442 979 V N 0.184 120.114 119.914 0.027 0.000 2.568 979 V HA -0.278 3.842 4.120 -0.001 0.000 0.253 979 V C 3.238 179.340 176.094 0.013 0.000 1.072 979 V CA 2.477 64.782 62.300 0.008 0.000 1.084 979 V CB -1.463 30.354 31.823 -0.011 0.000 0.676 979 V HN 0.808 nan 8.190 nan 0.000 0.469 980 Q N -0.208 119.603 119.800 0.019 0.000 2.046 980 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 980 Q C 2.190 178.204 176.000 0.024 0.000 0.975 980 Q CA 2.039 57.853 55.803 0.018 0.000 0.836 980 Q CB -0.741 28.008 28.738 0.018 0.000 0.896 980 Q HN 0.677 nan 8.270 nan 0.000 0.428 981 L N -0.159 121.084 121.223 0.034 0.000 1.971 981 L HA -0.214 4.125 4.340 -0.001 0.000 0.215 981 L C 2.773 179.672 176.870 0.048 0.000 1.072 981 L CA 1.758 56.622 54.840 0.041 0.000 0.758 981 L CB -0.660 41.429 42.059 0.051 0.000 0.889 981 L HN 0.431 nan 8.230 nan 0.000 0.433 982 I N -0.606 120.005 120.570 0.068 0.000 2.185 982 I HA -0.378 3.791 4.170 -0.001 0.000 0.246 982 I C 2.881 179.014 176.117 0.028 0.000 1.088 982 I CA 1.447 62.800 61.300 0.088 0.000 1.347 982 I CB -0.421 37.643 38.000 0.107 0.000 1.041 982 I HN 0.290 nan 8.210 nan 0.000 0.415 983 R N 0.785 121.291 120.500 0.010 0.000 2.091 983 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 983 R C 1.884 178.184 176.300 -0.001 0.000 1.136 983 R CA 1.995 58.090 56.100 -0.008 0.000 0.959 983 R CB -0.138 30.160 30.300 -0.003 0.000 0.856 983 R HN 0.346 nan 8.270 nan 0.000 0.437 984 D N 0.186 120.594 120.400 0.014 0.000 2.084 984 D HA -0.125 4.515 4.640 -0.001 0.000 0.196 984 D C 1.796 178.111 176.300 0.026 0.000 0.985 984 D CA 1.587 55.600 54.000 0.020 0.000 0.826 984 D CB -0.502 40.312 40.800 0.024 0.000 0.978 984 D HN 0.327 nan 8.370 nan 0.000 0.456 985 A N 0.847 123.684 122.820 0.028 0.000 1.903 985 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 985 A C 2.579 180.184 177.584 0.035 0.000 1.191 985 A CA 1.934 53.994 52.037 0.038 0.000 0.638 985 A CB -0.976 18.047 19.000 0.038 0.000 0.823 985 A HN 0.160 nan 8.150 nan 0.000 0.451 986 V N 0.086 119.977 119.914 -0.039 0.000 2.261 986 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 986 V C 3.187 179.307 176.094 0.043 0.000 1.047 986 V CA 3.016 65.233 62.300 -0.138 0.000 1.015 986 V CB -1.304 30.355 31.823 -0.273 0.000 0.642 986 V HN 0.787 nan 8.190 nan 0.000 0.446 987 K N 0.163 120.584 120.400 0.035 0.000 2.002 987 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 987 K C 2.170 178.820 176.600 0.085 0.000 1.048 987 K CA 2.175 58.501 56.287 0.065 0.000 0.930 987 K CB -1.480 31.043 32.500 0.038 0.000 0.714 987 K HN 0.694 nan 8.250 nan 0.000 0.438 988 E N 0.644 120.886 120.200 0.070 0.000 2.472 988 E HA -0.068 4.281 4.350 -0.001 0.000 0.200 988 E C 0.624 177.282 176.600 0.097 0.000 1.046 988 E CA 0.728 57.169 56.400 0.068 0.000 0.871 988 E CB -0.743 28.988 29.700 0.051 0.000 0.806 988 E HN 0.686 nan 8.360 nan 0.000 0.533 989 Q N -0.672 119.221 119.800 0.155 0.000 2.453 989 Q HA -0.222 4.117 4.340 -0.001 0.000 0.330 989 Q C -0.205 175.900 176.000 0.175 0.000 1.417 989 Q CA 0.892 56.838 55.803 0.239 0.000 0.902 989 Q CB -1.639 27.207 28.738 0.179 0.000 1.154 989 Q HN 0.733 nan 8.270 nan 0.000 0.395 990 R N -0.433 120.158 120.500 0.152 0.000 2.960 990 R HA 0.628 4.968 4.340 -0.001 0.000 0.249 990 R C -0.794 175.573 176.300 0.111 0.000 1.192 990 R CA -1.223 54.941 56.100 0.106 0.000 1.035 990 R CB 0.830 31.171 30.300 0.068 0.000 1.234 990 R HN -0.061 nan 8.270 nan 0.000 0.493 991 D N 0.223 120.673 120.400 0.083 0.000 2.312 991 D HA 0.487 5.126 4.640 -0.001 0.000 0.248 991 D C -0.722 175.614 176.300 0.060 0.000 1.086 991 D CA -0.094 53.956 54.000 0.084 0.000 0.948 991 D CB 1.532 42.393 40.800 0.101 0.000 1.162 991 D HN 0.392 nan 8.370 nan 0.000 0.446 992 V N -2.431 117.515 119.914 0.054 0.000 3.236 992 V HA 0.661 4.780 4.120 -0.001 0.000 0.287 992 V C -0.934 175.144 176.094 -0.026 0.000 1.491 992 V CA -0.908 61.398 62.300 0.009 0.000 1.037 992 V CB 2.000 33.829 31.823 0.010 0.000 1.160 992 V HN 0.451 nan 8.190 nan 0.000 0.453 993 T N 1.695 116.211 114.554 -0.064 0.000 3.038 993 T HA 0.637 4.986 4.350 -0.001 0.000 0.344 993 T C -0.675 174.013 174.700 -0.020 0.000 1.054 993 T CA -0.317 61.721 62.100 -0.104 0.000 1.092 993 T CB 1.097 69.846 68.868 -0.197 0.000 1.031 993 T HN 0.820 nan 8.240 nan 0.000 0.482 994 V N 3.025 122.972 119.914 0.054 0.000 2.667 994 V HA 0.514 4.633 4.120 -0.001 0.000 0.308 994 V C 0.042 176.248 176.094 0.188 0.000 1.048 994 V CA -1.008 61.368 62.300 0.128 0.000 0.928 994 V CB 2.100 34.032 31.823 0.182 0.000 1.004 994 V HN 0.741 nan 8.190 nan 0.000 0.444 995 Q N 2.380 122.272 119.800 0.152 0.000 2.303 995 Q HA 0.668 5.007 4.340 -0.001 0.000 0.257 995 Q C -1.396 174.770 176.000 0.277 0.000 0.941 995 Q CA -0.125 55.797 55.803 0.199 0.000 0.931 995 Q CB 1.808 30.595 28.738 0.081 0.000 1.215 995 Q HN 0.632 nan 8.270 nan 0.000 0.437 996 V N 4.896 124.980 119.914 0.285 0.000 2.962 996 V HA 0.486 4.606 4.120 -0.001 0.000 0.313 996 V C -1.455 174.601 176.094 -0.063 0.000 1.099 996 V CA -0.999 61.392 62.300 0.151 0.000 0.971 996 V CB 2.189 34.033 31.823 0.036 0.000 1.028 996 V HN 0.814 nan 8.190 nan 0.000 0.430 997 L N 5.842 126.858 121.223 -0.345 0.000 2.276 997 L HA 0.558 4.897 4.340 -0.001 0.000 0.286 997 L C -0.064 176.380 176.870 -0.709 0.000 1.061 997 L CA 0.742 55.085 54.840 -0.829 0.000 0.807 997 L CB 0.656 42.126 42.059 -0.981 0.000 1.177 997 L HN 0.826 nan 8.230 nan 0.000 0.429 998 N N 2.727 120.808 118.700 -1.031 0.000 2.701 998 N HA 0.531 5.270 4.740 -0.001 0.000 0.290 998 N C -1.863 173.098 175.510 -0.915 0.000 1.338 998 N CA -0.705 51.839 53.050 -0.843 0.000 0.799 998 N CB 1.626 39.573 38.487 -0.900 0.000 1.491 998 N HN 0.359 nan 8.380 nan 0.000 0.540 999 Y N 0.153 120.300 120.300 -0.255 0.000 2.406 999 Y HA 0.242 4.791 4.550 -0.001 0.000 0.340 999 Y C 0.625 176.653 175.900 0.214 0.000 0.975 999 Y CA -0.934 57.163 58.100 -0.004 0.000 1.056 999 Y CB 1.521 39.968 38.460 -0.021 0.000 1.210 999 Y HN 0.474 nan 8.280 nan 0.000 0.448 1000 T N -1.743 113.051 114.554 0.400 0.000 2.701 1000 T HA 0.091 4.441 4.350 -0.001 0.000 0.303 1000 T C 1.321 176.157 174.700 0.226 0.000 1.030 1000 T CA -0.465 61.814 62.100 0.299 0.000 1.010 1000 T CB 0.861 69.794 68.868 0.109 0.000 1.007 1000 T HN 0.816 nan 8.240 nan 0.000 0.532 1001 K N 0.229 120.622 120.400 -0.012 0.000 2.147 1001 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 1001 K C 2.368 178.875 176.600 -0.154 0.000 1.049 1001 K CA 1.401 57.465 56.287 -0.373 0.000 0.936 1001 K CB -1.048 30.802 32.500 -1.085 0.000 0.722 1001 K HN 0.803 nan 8.250 nan 0.000 0.446 1002 G N -0.568 108.175 108.800 -0.095 0.000 2.422 1002 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.218 1002 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.218 1002 G C 1.008 175.913 174.900 0.007 0.000 1.140 1002 G CA 0.953 46.023 45.100 -0.050 0.000 0.775 1002 G HN 0.568 nan 8.290 nan 0.000 0.545 1003 G N -1.099 107.743 108.800 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 0.436 175.451 174.900 0.191 0.000 1.002 1003 G CA 0.210 45.382 45.100 0.119 0.000 0.677 1003 G HN 0.654 nan 8.290 nan 0.000 0.486 1004 R N 1.260 121.841 120.500 0.136 0.000 2.442 1004 R HA 0.602 4.941 4.340 -0.001 0.000 0.291 1004 R C 0.613 176.971 176.300 0.097 0.000 1.069 1004 R CA 0.512 56.675 56.100 0.105 0.000 1.022 1004 R CB 0.410 30.747 30.300 0.062 0.000 0.976 1004 R HN 0.504 nan 8.270 nan 0.000 0.443 1005 A N 4.855 127.640 122.820 -0.059 0.000 2.327 1005 A HA 0.524 4.844 4.320 -0.001 0.000 0.283 1005 A C -0.746 176.706 177.584 -0.220 0.000 1.127 1005 A CA -0.546 51.227 52.037 -0.440 0.000 0.810 1005 A CB 0.308 18.895 19.000 -0.688 0.000 1.066 1005 A HN 0.722 nan 8.150 nan 0.000 0.492 1006 F N -1.431 118.233 119.950 -0.478 0.000 2.631 1006 F HA 0.712 5.238 4.527 -0.001 0.000 0.308 1006 F C -1.416 174.145 175.800 -0.399 0.000 1.097 1006 F CA -1.783 56.027 58.000 -0.317 0.000 0.952 1006 F CB 0.777 39.691 39.000 -0.142 0.000 1.307 1006 F HN 0.545 nan 8.300 nan 0.000 0.450 1007 W N 2.414 123.739 121.300 0.040 0.000 2.315 1007 W HA 0.415 5.075 4.660 -0.001 0.000 0.316 1007 W C -0.011 176.573 176.519 0.108 0.000 1.211 1007 W CA -0.158 57.163 57.345 -0.040 0.000 1.201 1007 W CB 1.038 30.509 29.460 0.019 0.000 1.184 1007 W HN 0.553 nan 8.180 nan 0.000 0.544 1008 N N 4.085 122.925 118.700 0.234 0.000 2.524 1008 N HA 0.149 4.888 4.740 -0.001 0.000 0.261 1008 N C -1.754 173.947 175.510 0.317 0.000 0.998 1008 N CA -0.669 52.555 53.050 0.290 0.000 0.915 1008 N CB 0.987 39.520 38.487 0.076 0.000 1.187 1008 N HN 0.401 nan 8.380 nan 0.000 0.507 1009 L N 5.535 126.945 121.223 0.312 0.000 2.385 1009 L HA 0.419 4.759 4.340 -0.001 0.000 0.285 1009 L C -1.092 175.967 176.870 0.316 0.000 1.125 1009 L CA -0.297 54.693 54.840 0.250 0.000 0.890 1009 L CB -0.737 41.425 42.059 0.173 0.000 1.251 1009 L HN 0.367 nan 8.230 nan 0.000 0.445 1010 F N 5.391 125.430 119.950 0.147 0.000 2.420 1010 F HA 0.393 4.920 4.527 -0.001 0.000 0.342 1010 F C -0.598 175.314 175.800 0.186 0.000 1.113 1010 F CA -0.484 57.610 58.000 0.156 0.000 1.059 1010 F CB 0.528 39.598 39.000 0.117 0.000 1.128 1010 F HN 0.615 nan 8.300 nan 0.000 0.475 1011 H N 7.093 125.818 119.070 -0.575 0.000 2.547 1011 H HA 0.537 5.092 4.556 -0.001 0.000 0.342 1011 H C -1.766 173.102 175.328 -0.767 0.000 1.048 1011 H CA -1.182 54.523 56.048 -0.572 0.000 1.204 1011 H CB 1.732 31.373 29.762 -0.202 0.000 1.493 1011 H HN 0.741 nan 8.280 nan 0.000 0.511 1012 L N 4.382 125.268 121.223 -0.561 0.000 2.325 1012 L HA 0.385 4.725 4.340 -0.001 0.000 0.278 1012 L C -1.124 175.601 176.870 -0.241 0.000 1.023 1012 L CA -0.139 54.461 54.840 -0.401 0.000 0.811 1012 L CB 1.667 43.581 42.059 -0.241 0.000 1.249 1012 L HN 0.746 nan 8.230 nan 0.000 0.431 1013 Q N 3.082 122.815 119.800 -0.112 0.000 2.340 1013 Q HA 0.521 4.861 4.340 -0.001 0.000 0.276 1013 Q C -1.679 174.377 176.000 0.093 0.000 1.048 1013 Q CA -0.917 54.853 55.803 -0.055 0.000 0.832 1013 Q CB 2.747 31.367 28.738 -0.195 0.000 1.373 1013 Q HN 0.475 nan 8.270 nan 0.000 0.409 1014 V N 2.469 122.421 119.914 0.064 0.000 2.407 1014 V HA 0.299 4.418 4.120 -0.001 0.000 0.278 1014 V C 0.062 176.112 176.094 -0.074 0.000 1.037 1014 V CA -0.553 61.734 62.300 -0.022 0.000 0.900 1014 V CB 1.281 33.082 31.823 -0.038 0.000 0.983 1014 V HN 0.758 nan 8.190 nan 0.000 0.459 1015 M N 4.977 124.511 119.600 -0.110 0.000 2.974 1015 M HA 0.245 4.725 4.480 -0.001 0.000 0.301 1015 M C 1.149 177.378 176.300 -0.117 0.000 1.409 1015 M CA 0.187 55.452 55.300 -0.058 0.000 1.515 1015 M CB -0.420 32.213 32.600 0.056 0.000 1.163 1015 M HN 0.627 nan 8.290 nan 0.000 0.520 1016 R N 1.180 121.622 120.500 -0.098 0.000 2.339 1016 R HA -0.085 4.255 4.340 -0.001 0.000 0.199 1016 R C 0.010 176.255 176.300 -0.090 0.000 1.018 1016 R CA 0.119 56.157 56.100 -0.104 0.000 1.036 1016 R CB -0.162 30.095 30.300 -0.071 0.000 0.899 1016 R HN 0.565 nan 8.270 nan 0.000 0.473 1017 D N 0.720 121.076 120.400 -0.074 0.000 3.304 1017 D HA -0.177 4.462 4.640 -0.001 0.000 0.241 1017 D C 0.194 176.442 176.300 -0.085 0.000 1.310 1017 D CA 1.049 55.014 54.000 -0.058 0.000 0.884 1017 D CB 0.268 41.054 40.800 -0.023 0.000 1.167 1017 D HN 0.414 nan 8.370 nan 0.000 0.598 1018 E N 2.635 122.795 120.200 -0.067 0.000 0.468 1018 E HA 0.164 4.514 4.350 -0.001 0.000 0.131 1018 E C -1.283 175.286 176.600 -0.051 0.000 2.518 1018 E CA -0.532 55.827 56.400 -0.069 0.000 1.491 1018 E CB -0.036 29.610 29.700 -0.089 0.000 0.469 1018 E HN 0.302 nan 8.360 nan 0.000 0.900 1019 N N -0.065 118.605 118.700 -0.050 0.000 2.968 1019 N HA 0.380 5.120 4.740 -0.001 0.000 0.192 1019 N C -0.076 175.411 175.510 -0.038 0.000 1.357 1019 N CA 0.685 53.713 53.050 -0.038 0.000 1.069 1019 N CB 1.150 39.618 38.487 -0.032 0.000 1.596 1019 N HN 0.676 nan 8.380 nan 0.000 0.588 1020 G N 0.430 109.205 108.800 -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 -0.416 174.451 174.900 -0.054 0.000 1.109 1020 G CA -0.350 44.726 45.100 -0.040 0.000 0.689 1020 G HN 0.346 nan 8.290 nan 0.000 0.516 1021 D N 1.576 121.937 120.400 -0.065 0.000 2.382 1021 D HA 0.429 5.069 4.640 -0.001 0.000 0.245 1021 D C 0.714 176.939 176.300 -0.126 0.000 1.120 1021 D CA 0.035 53.984 54.000 -0.085 0.000 0.890 1021 D CB 1.985 42.734 40.800 -0.084 0.000 1.201 1021 D HN 0.250 nan 8.370 nan 0.000 0.433 1022 V N 2.120 121.942 119.914 -0.155 0.000 2.555 1022 V HA 0.301 4.420 4.120 -0.001 0.000 0.286 1022 V C 1.334 177.253 176.094 -0.292 0.000 1.044 1022 V CA 0.450 62.602 62.300 -0.245 0.000 1.026 1022 V CB 0.820 32.454 31.823 -0.315 0.000 0.981 1022 V HN 0.761 nan 8.190 nan 0.000 0.480 1023 Q N 4.016 123.603 119.800 -0.354 0.000 2.511 1023 Q HA 0.326 4.665 4.340 -0.001 0.000 0.236 1023 Q C 0.280 175.848 176.000 -0.720 0.000 0.893 1023 Q CA 0.554 56.037 55.803 -0.533 0.000 0.947 1023 Q CB 0.374 28.785 28.738 -0.544 0.000 1.110 1023 Q HN 0.801 nan 8.270 nan 0.000 0.591 1024 Y N -2.575 117.595 120.300 -0.217 0.000 2.625 1024 Y HA 0.691 5.240 4.550 -0.001 0.000 0.338 1024 Y C -1.237 174.495 175.900 -0.281 0.000 1.123 1024 Y CA -1.754 56.249 58.100 -0.163 0.000 1.046 1024 Y CB 2.044 40.473 38.460 -0.052 0.000 1.299 1024 Y HN 0.198 nan 8.280 nan 0.000 0.464 1025 F N 2.131 122.214 119.950 0.223 0.000 2.482 1025 F HA 0.594 5.120 4.527 -0.001 0.000 0.331 1025 F C -0.454 175.413 175.800 0.111 0.000 1.115 1025 F CA -0.940 57.137 58.000 0.128 0.000 0.955 1025 F CB 1.320 40.392 39.000 0.120 0.000 1.136 1025 F HN 0.116 nan 8.300 nan 0.000 0.452 1026 I N 2.641 123.363 120.570 0.253 0.000 2.378 1026 I HA 0.578 4.747 4.170 -0.001 0.000 0.291 1026 I C 0.214 176.412 176.117 0.134 0.000 0.992 1026 I CA -0.623 60.762 61.300 0.142 0.000 1.154 1026 I CB 1.684 39.687 38.000 0.005 0.000 1.315 1026 I HN 0.683 nan 8.210 nan 0.000 0.448 1027 G N 5.567 114.493 108.800 0.211 0.000 2.544 1027 G HA2 0.597 4.557 3.960 -0.001 0.000 0.313 1027 G HA3 0.597 4.557 3.960 -0.001 0.000 0.313 1027 G C -1.044 174.037 174.900 0.302 0.000 1.316 1027 G CA -0.350 44.936 45.100 0.310 0.000 0.944 1027 G HN 0.322 nan 8.290 nan 0.000 0.489 1028 V N 2.365 122.417 119.914 0.230 0.000 2.398 1028 V HA 0.437 4.556 4.120 -0.001 0.000 0.286 1028 V C -0.310 176.015 176.094 0.386 0.000 1.026 1028 V CA -0.664 61.799 62.300 0.272 0.000 0.868 1028 V CB 1.381 33.298 31.823 0.157 0.000 0.982 1028 V HN 0.737 nan 8.190 nan 0.000 0.443 1029 Q N 3.328 123.366 119.800 0.398 0.000 2.337 1029 Q HA 0.648 4.987 4.340 -0.001 0.000 0.266 1029 Q C -0.993 175.203 176.000 0.326 0.000 1.023 1029 Q CA -0.352 55.704 55.803 0.422 0.000 0.829 1029 Q CB 2.324 31.350 28.738 0.481 0.000 1.306 1029 Q HN 0.724 nan 8.270 nan 0.000 0.449 1030 Q N 1.078 121.064 119.800 0.309 0.000 2.274 1030 Q HA 0.245 4.585 4.340 -0.001 0.000 0.268 1030 Q C -1.223 174.930 176.000 0.254 0.000 1.015 1030 Q CA -0.593 55.350 55.803 0.233 0.000 0.775 1030 Q CB 2.504 31.357 28.738 0.191 0.000 1.256 1030 Q HN 0.586 nan 8.270 nan 0.000 0.442 1031 E N 4.414 124.723 120.200 0.181 0.000 2.328 1031 E HA 0.208 4.557 4.350 -0.001 0.000 0.265 1031 E C -0.607 176.113 176.600 0.200 0.000 1.057 1031 E CA 0.056 56.580 56.400 0.207 0.000 0.916 1031 E CB 0.454 30.155 29.700 0.003 0.000 0.993 1031 E HN 0.508 nan 8.360 nan 0.000 0.446 1032 M N 0.000 119.763 119.600 0.272 0.000 2.572 1032 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1032 M CA 0.000 55.415 55.300 0.191 0.000 0.988 1032 M CB 0.000 32.691 32.600 0.151 0.000 1.302 1032 M HN 0.000 nan 8.290 nan 0.000 0.411