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 1g28_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 0.000 176.773 176.600 0.289 0.000 0.988 929 K CA 0.000 56.421 56.287 0.224 0.000 0.838 929 K CB 0.000 32.640 32.500 0.234 0.000 1.064 930 S N 2.763 118.617 115.700 0.256 0.000 2.475 930 S HA 0.815 5.288 4.470 0.004 0.000 0.281 930 S C -0.970 173.857 174.600 0.378 0.000 1.198 930 S CA -0.326 58.028 58.200 0.255 0.000 1.063 930 S CB -0.420 62.923 63.200 0.239 0.000 0.972 930 S HN 0.565 nan 8.310 nan 0.000 0.486 931 F N 2.667 122.730 119.950 0.188 0.000 2.741 931 F HA 0.766 5.295 4.527 0.003 0.000 0.311 931 F C -1.380 174.380 175.800 -0.066 0.000 1.149 931 F CA -1.167 56.893 58.000 0.101 0.000 0.930 931 F CB 0.917 39.985 39.000 0.112 0.000 1.312 931 F HN 0.442 nan 8.300 nan 0.000 0.450 932 V N -0.160 119.855 119.914 0.170 0.000 3.049 932 V HA 0.759 4.882 4.120 0.004 0.000 0.309 932 V C -1.161 175.089 176.094 0.259 0.000 1.148 932 V CA -1.108 61.174 62.300 -0.031 0.000 0.990 932 V CB 1.813 33.402 31.823 -0.391 0.000 1.039 932 V HN 0.946 nan 8.190 nan 0.000 0.430 933 I N 2.082 122.804 120.570 0.252 0.000 2.406 933 I HA 0.586 4.758 4.170 0.004 0.000 0.290 933 I C 0.036 176.249 176.117 0.161 0.000 0.999 933 I CA -0.230 61.192 61.300 0.204 0.000 1.124 933 I CB 2.010 40.080 38.000 0.116 0.000 1.289 933 I HN 0.838 nan 8.210 nan 0.000 0.441 934 T N 3.721 118.410 114.554 0.224 0.000 2.888 934 T HA 0.234 4.587 4.350 0.004 0.000 0.284 934 T C -0.958 173.967 174.700 0.374 0.000 1.017 934 T CA -0.475 61.775 62.100 0.249 0.000 1.022 934 T CB 1.212 70.220 68.868 0.234 0.000 1.013 934 T HN 0.517 nan 8.240 nan 0.000 0.465 935 D N 4.439 125.032 120.400 0.322 0.000 2.473 935 D HA 0.317 4.960 4.640 0.004 0.000 0.226 935 D C -1.404 175.015 176.300 0.198 0.000 1.089 935 D CA -2.308 51.886 54.000 0.324 0.000 0.883 935 D CB 1.773 42.752 40.800 0.298 0.000 1.029 935 D HN 0.258 nan 8.370 nan 0.000 0.517 936 P HA -0.115 nan 4.420 nan 0.000 0.230 936 P C 1.090 178.437 177.300 0.079 0.000 1.158 936 P CA 0.573 63.780 63.100 0.178 0.000 0.769 936 P CB 0.117 31.972 31.700 0.257 0.000 0.807 937 R N -0.113 120.401 120.500 0.023 0.000 2.323 937 R HA 0.194 4.536 4.340 0.004 0.000 0.198 937 R C 1.344 177.659 176.300 0.025 0.000 0.988 937 R CA 0.538 56.637 56.100 -0.002 0.000 1.041 937 R CB -1.176 29.093 30.300 -0.051 0.000 0.926 937 R HN 0.261 nan 8.270 nan 0.000 0.476 938 L N 0.916 122.170 121.223 0.052 0.000 2.334 938 L HA 0.461 4.803 4.340 0.004 0.000 0.270 938 L C -2.078 174.823 176.870 0.052 0.000 1.018 938 L CA -2.560 52.312 54.840 0.052 0.000 0.811 938 L CB 2.159 44.259 42.059 0.067 0.000 1.271 938 L HN 0.083 nan 8.230 nan 0.000 0.443 939 P HA 0.017 nan 4.420 nan 0.000 0.271 939 P C -0.420 176.905 177.300 0.041 0.000 1.233 939 P CA 0.383 63.505 63.100 0.037 0.000 0.764 939 P CB 0.996 32.712 31.700 0.028 0.000 0.825 940 D N 2.721 123.146 120.400 0.042 0.000 3.070 940 D HA -0.216 4.427 4.640 0.004 0.000 0.210 940 D C 0.283 176.615 176.300 0.053 0.000 1.103 940 D CA 1.236 55.260 54.000 0.040 0.000 0.980 940 D CB -2.277 38.543 40.800 0.033 0.000 1.100 940 D HN 0.813 nan 8.370 nan 0.000 0.423 941 N N -1.140 117.605 118.700 0.075 0.000 2.696 941 N HA -0.162 4.580 4.740 0.004 0.000 0.256 941 N C -2.440 173.129 175.510 0.099 0.000 1.031 941 N CA 0.497 53.611 53.050 0.107 0.000 0.730 941 N CB 0.036 38.580 38.487 0.094 0.000 0.894 941 N HN 0.296 nan 8.380 nan 0.000 0.544 942 P HA 0.128 nan 4.420 nan 0.000 0.275 942 P C 0.332 177.690 177.300 0.097 0.000 1.228 942 P CA -0.101 63.050 63.100 0.086 0.000 0.786 942 P CB 0.721 32.462 31.700 0.068 0.000 0.927 943 I N 3.814 124.429 120.570 0.076 0.000 2.587 943 I HA -0.034 4.139 4.170 0.004 0.000 0.284 943 I C 1.888 178.036 176.117 0.051 0.000 1.134 943 I CA 0.256 61.585 61.300 0.048 0.000 1.410 943 I CB 0.147 38.148 38.000 0.001 0.000 1.392 943 I HN 0.356 nan 8.210 nan 0.000 0.545 944 I N 3.738 124.359 120.570 0.085 0.000 4.035 944 I HA 0.326 4.498 4.170 0.004 0.000 0.321 944 I C -0.027 176.177 176.117 0.144 0.000 1.289 944 I CA 0.262 61.623 61.300 0.103 0.000 1.236 944 I CB 0.590 38.669 38.000 0.131 0.000 1.076 944 I HN 0.337 nan 8.210 nan 0.000 0.418 945 F N 2.229 122.150 119.950 -0.049 0.000 2.604 945 F HA 0.766 5.295 4.527 0.004 0.000 0.316 945 F C -1.430 174.279 175.800 -0.151 0.000 1.136 945 F CA -0.874 57.084 58.000 -0.070 0.000 0.989 945 F CB 1.801 40.777 39.000 -0.041 0.000 1.258 945 F HN -0.022 nan 8.300 nan 0.000 0.451 946 A N 4.014 126.127 122.820 -1.178 0.000 2.353 946 A HA 0.618 4.940 4.320 0.004 0.000 0.299 946 A C -0.575 176.368 177.584 -1.068 0.000 1.089 946 A CA -0.245 51.230 52.037 -0.937 0.000 0.736 946 A CB 0.859 19.547 19.000 -0.520 0.000 1.195 946 A HN 1.094 nan 8.150 nan 0.000 0.447 947 S N 1.835 116.937 115.700 -0.996 0.000 2.573 947 S HA 0.114 4.586 4.470 0.004 0.000 0.277 947 S C 0.328 174.759 174.600 -0.281 0.000 1.346 947 S CA 0.314 58.099 58.200 -0.692 0.000 1.034 947 S CB 0.592 63.234 63.200 -0.929 0.000 0.879 947 S HN 0.576 nan 8.310 nan 0.000 0.528 948 D N 2.289 122.602 120.400 -0.145 0.000 2.123 948 D HA -0.069 4.574 4.640 0.004 0.000 0.196 948 D C 2.651 178.944 176.300 -0.011 0.000 0.992 948 D CA 2.094 56.062 54.000 -0.053 0.000 0.833 948 D CB -0.731 40.057 40.800 -0.021 0.000 0.954 948 D HN 0.759 nan 8.370 nan 0.000 0.455 949 R N 0.485 120.984 120.500 -0.000 0.000 2.117 949 R HA -0.188 4.154 4.340 0.004 0.000 0.243 949 R C 2.182 178.503 176.300 0.035 0.000 1.143 949 R CA 1.745 57.858 56.100 0.021 0.000 0.968 949 R CB -1.974 28.358 30.300 0.054 0.000 0.863 949 R HN 0.362 nan 8.270 nan 0.000 0.444 950 F N 1.208 121.099 119.950 -0.098 0.000 2.069 950 F HA -0.091 4.438 4.527 0.003 0.000 0.298 950 F C 2.183 177.969 175.800 -0.023 0.000 1.113 950 F CA 1.922 59.884 58.000 -0.063 0.000 1.214 950 F CB -0.252 38.679 39.000 -0.114 0.000 0.978 950 F HN 0.126 nan 8.300 nan 0.000 0.474 951 L N -0.041 121.224 121.223 0.069 0.000 2.079 951 L HA -0.234 4.108 4.340 0.004 0.000 0.210 951 L C 2.448 179.271 176.870 -0.077 0.000 1.081 951 L CA 1.871 56.711 54.840 0.000 0.000 0.752 951 L CB -0.892 41.199 42.059 0.053 0.000 0.896 951 L HN 0.304 nan 8.230 nan 0.000 0.433 952 E N 0.525 120.680 120.200 -0.074 0.000 2.006 952 E HA -0.268 4.085 4.350 0.004 0.000 0.192 952 E C 2.153 178.668 176.600 -0.142 0.000 0.993 952 E CA 1.259 57.608 56.400 -0.084 0.000 0.808 952 E CB -0.108 29.556 29.700 -0.060 0.000 0.764 952 E HN 0.255 nan 8.360 nan 0.000 0.449 953 L N 0.833 121.940 121.223 -0.194 0.000 1.990 953 L HA -0.207 4.135 4.340 0.004 0.000 0.213 953 L C 2.445 179.120 176.870 -0.326 0.000 1.072 953 L CA 2.845 57.505 54.840 -0.299 0.000 0.755 953 L CB -1.045 40.810 42.059 -0.341 0.000 0.889 953 L HN 0.376 nan 8.230 nan 0.000 0.432 954 T N -4.284 110.075 114.554 -0.325 0.000 3.113 954 T HA 0.041 4.394 4.350 0.004 0.000 0.256 954 T C 0.888 175.580 174.700 -0.012 0.000 1.131 954 T CA 0.514 62.541 62.100 -0.122 0.000 1.074 954 T CB -0.412 68.341 68.868 -0.192 0.000 0.944 954 T HN 0.632 nan 8.240 nan 0.000 0.516 955 E N -0.858 119.286 120.200 -0.092 0.000 3.547 955 E HA -0.224 4.128 4.350 0.004 0.000 0.300 955 E C -0.708 175.807 176.600 -0.142 0.000 0.857 955 E CA 0.678 57.006 56.400 -0.119 0.000 1.039 955 E CB -2.135 27.471 29.700 -0.158 0.000 1.524 955 E HN 0.674 nan 8.360 nan 0.000 0.457 956 Y N 0.132 120.402 120.300 -0.049 0.000 2.344 956 Y HA 0.423 4.976 4.550 0.004 0.000 0.330 956 Y C 1.252 177.141 175.900 -0.018 0.000 1.330 956 Y CA 0.200 58.291 58.100 -0.015 0.000 1.479 956 Y CB 1.195 39.674 38.460 0.031 0.000 1.428 956 Y HN -0.173 nan 8.280 nan 0.000 0.544 957 T N -0.133 114.530 114.554 0.181 0.000 2.940 957 T HA 0.248 4.600 4.350 0.004 0.000 0.288 957 T C 1.039 175.786 174.700 0.078 0.000 1.033 957 T CA -0.656 61.495 62.100 0.085 0.000 1.033 957 T CB 1.177 70.069 68.868 0.039 0.000 1.079 957 T HN 0.707 nan 8.240 nan 0.000 0.496 958 R N 1.119 121.642 120.500 0.037 0.000 2.096 958 R HA -0.101 4.241 4.340 0.004 0.000 0.235 958 R C 1.479 177.776 176.300 -0.006 0.000 1.127 958 R CA 1.982 58.087 56.100 0.008 0.000 0.968 958 R CB -0.046 30.239 30.300 -0.025 0.000 0.861 958 R HN 0.602 nan 8.270 nan 0.000 0.440 959 E N 0.347 120.546 120.200 -0.002 0.000 2.265 959 E HA -0.161 4.192 4.350 0.004 0.000 0.196 959 E C 1.571 178.157 176.600 -0.024 0.000 0.996 959 E CA 1.400 57.794 56.400 -0.011 0.000 0.832 959 E CB 0.072 29.768 29.700 -0.006 0.000 0.756 959 E HN 0.536 nan 8.360 nan 0.000 0.491 960 E N -0.253 119.935 120.200 -0.020 0.000 2.086 960 E HA -0.085 4.267 4.350 0.004 0.000 0.190 960 E C 2.177 178.671 176.600 -0.176 0.000 0.975 960 E CA 1.201 57.564 56.400 -0.062 0.000 0.813 960 E CB 0.079 29.792 29.700 0.021 0.000 0.768 960 E HN 0.294 nan 8.360 nan 0.000 0.457 961 V N -0.104 119.721 119.914 -0.148 0.000 2.407 961 V HA -0.006 4.117 4.120 0.004 0.000 0.245 961 V C 1.281 177.324 176.094 -0.086 0.000 1.041 961 V CA 0.428 62.617 62.300 -0.184 0.000 1.040 961 V CB -0.745 31.106 31.823 0.046 0.000 0.671 961 V HN 0.068 nan 8.190 nan 0.000 0.455 962 L N 2.553 123.745 121.223 -0.053 0.000 2.584 962 L HA 0.397 4.739 4.340 0.004 0.000 0.272 962 L C 1.473 178.331 176.870 -0.021 0.000 1.195 962 L CA 1.226 56.047 54.840 -0.031 0.000 0.920 962 L CB -0.136 41.909 42.059 -0.023 0.000 1.173 962 L HN 0.667 nan 8.230 nan 0.000 0.489 963 G N 2.271 111.073 108.800 0.003 0.000 2.194 963 G HA2 -0.228 3.734 3.960 0.004 0.000 0.236 963 G HA3 -0.228 3.734 3.960 0.004 0.000 0.236 963 G C 0.187 175.094 174.900 0.012 0.000 0.987 963 G CA -0.472 44.636 45.100 0.012 0.000 0.635 963 G HN 0.587 nan 8.290 nan 0.000 0.520 964 N N 0.639 119.342 118.700 0.005 0.000 2.430 964 N HA 0.321 5.064 4.740 0.004 0.000 0.298 964 N C -0.556 175.025 175.510 0.117 0.000 1.130 964 N CA -0.671 52.393 53.050 0.024 0.000 0.894 964 N CB 1.103 39.541 38.487 -0.083 0.000 1.209 964 N HN 0.262 nan 8.380 nan 0.000 0.503 965 N N 0.440 119.215 118.700 0.125 0.000 2.508 965 N HA 0.007 4.750 4.740 0.004 0.000 0.264 965 N C 0.715 176.346 175.510 0.202 0.000 1.216 965 N CA -0.146 52.975 53.050 0.118 0.000 0.943 965 N CB 0.753 39.279 38.487 0.064 0.000 1.113 965 N HN 0.451 nan 8.380 nan 0.000 0.447 966 C N 2.240 121.565 119.300 0.042 0.000 2.449 966 C HA -0.031 4.431 4.460 0.004 0.000 0.283 966 C C 2.267 177.014 174.990 -0.406 0.000 1.453 966 C CA 0.134 59.032 59.018 -0.201 0.000 1.779 966 C CB -1.434 26.186 27.740 -0.201 0.000 1.779 966 C HN 0.773 nan 8.230 nan 0.000 0.546 967 R N 1.730 122.127 120.500 -0.173 0.000 2.303 967 R HA -0.169 4.173 4.340 0.004 0.000 0.225 967 R C 1.650 177.857 176.300 -0.154 0.000 1.114 967 R CA 1.794 57.794 56.100 -0.166 0.000 1.007 967 R CB -1.061 29.195 30.300 -0.073 0.000 0.861 967 R HN 0.604 nan 8.270 nan 0.000 0.471 968 F N -0.186 119.725 119.950 -0.065 0.000 2.722 968 F HA 0.142 4.671 4.527 0.004 0.000 0.298 968 F C 1.192 176.979 175.800 -0.023 0.000 1.175 968 F CA 0.284 58.249 58.000 -0.059 0.000 1.462 968 F CB -0.140 38.796 39.000 -0.106 0.000 1.111 968 F HN -0.083 nan 8.300 nan 0.000 0.592 969 L N 0.102 121.006 121.223 -0.533 0.000 2.592 969 L HA 0.157 4.499 4.340 0.004 0.000 0.227 969 L C 0.661 177.473 176.870 -0.097 0.000 1.127 969 L CA 0.086 54.757 54.840 -0.282 0.000 0.884 969 L CB -0.406 41.423 42.059 -0.383 0.000 1.065 969 L HN 0.230 nan 8.230 nan 0.000 0.457 970 Q N -0.392 119.349 119.800 -0.099 0.000 2.260 970 Q HA 0.521 4.863 4.340 0.004 0.000 0.242 970 Q C 0.195 176.176 176.000 -0.031 0.000 0.932 970 Q CA -0.192 55.585 55.803 -0.043 0.000 0.891 970 Q CB 1.825 30.509 28.738 -0.090 0.000 1.222 970 Q HN 0.159 nan 8.270 nan 0.000 0.453 971 G N -0.716 108.081 108.800 -0.004 0.000 3.086 971 G HA2 0.448 4.411 3.960 0.004 0.000 0.282 971 G HA3 0.448 4.411 3.960 0.004 0.000 0.282 971 G C 0.360 175.149 174.900 -0.185 0.000 1.343 971 G CA -0.182 44.681 45.100 -0.394 0.000 0.895 971 G HN 0.558 nan 8.290 nan 0.000 0.557 972 R N -0.923 119.417 120.500 -0.267 0.000 2.152 972 R HA 0.094 4.437 4.340 0.004 0.000 0.232 972 R C 2.234 178.527 176.300 -0.012 0.000 1.117 972 R CA 2.241 58.277 56.100 -0.107 0.000 0.981 972 R CB -1.075 29.158 30.300 -0.112 0.000 0.870 972 R HN 1.165 nan 8.270 nan 0.000 0.451 973 G N -0.280 108.570 108.800 0.083 0.000 3.042 973 G HA2 0.122 4.084 3.960 0.004 0.000 0.212 973 G HA3 0.122 4.084 3.960 0.004 0.000 0.212 973 G C 0.298 175.200 174.900 0.004 0.000 1.166 973 G CA 0.468 45.606 45.100 0.063 0.000 0.767 973 G HN 0.468 nan 8.290 nan 0.000 0.546 974 T N 2.089 116.656 114.554 0.022 0.000 2.761 974 T HA 0.119 4.471 4.350 0.004 0.000 0.287 974 T C -0.034 174.650 174.700 -0.027 0.000 0.931 974 T CA -0.231 61.842 62.100 -0.044 0.000 1.164 974 T CB 1.130 69.977 68.868 -0.035 0.000 0.876 974 T HN 0.168 nan 8.240 nan 0.000 0.534 975 D N 2.423 122.815 120.400 -0.013 0.000 2.493 975 D HA -0.029 4.614 4.640 0.004 0.000 0.240 975 D C 1.190 177.492 176.300 0.005 0.000 1.142 975 D CA 0.064 54.075 54.000 0.017 0.000 0.872 975 D CB 0.657 41.491 40.800 0.057 0.000 1.173 975 D HN 0.431 nan 8.370 nan 0.000 0.467 976 R N 2.829 123.332 120.500 0.004 0.000 2.193 976 R HA -0.078 4.264 4.340 0.004 0.000 0.213 976 R C 2.141 178.444 176.300 0.004 0.000 1.055 976 R CA 1.241 57.339 56.100 -0.003 0.000 0.995 976 R CB -0.077 30.220 30.300 -0.005 0.000 0.893 976 R HN 0.469 nan 8.270 nan 0.000 0.459 977 K N 0.877 121.286 120.400 0.016 0.000 2.148 977 K HA 0.046 4.369 4.320 0.004 0.000 0.204 977 K C 1.989 178.605 176.600 0.026 0.000 1.050 977 K CA 1.328 57.628 56.287 0.021 0.000 0.942 977 K CB -0.584 31.932 32.500 0.027 0.000 0.724 977 K HN 0.300 nan 8.250 nan 0.000 0.446 978 A N 0.639 123.478 122.820 0.032 0.000 1.898 978 A HA 0.047 4.369 4.320 0.004 0.000 0.216 978 A C 2.490 180.086 177.584 0.019 0.000 1.181 978 A CA 1.649 53.712 52.037 0.043 0.000 0.620 978 A CB -0.326 18.709 19.000 0.059 0.000 0.819 978 A HN 0.320 nan 8.150 nan 0.000 0.442 979 V N -0.117 119.792 119.914 -0.008 0.000 2.809 979 V HA -0.169 3.953 4.120 0.004 0.000 0.256 979 V C 3.120 179.202 176.094 -0.021 0.000 1.080 979 V CA 2.084 64.363 62.300 -0.036 0.000 1.102 979 V CB -1.382 30.409 31.823 -0.053 0.000 0.705 979 V HN 0.786 nan 8.190 nan 0.000 0.475 980 Q N 0.079 119.877 119.800 -0.003 0.000 2.123 980 Q HA -0.062 4.280 4.340 0.004 0.000 0.199 980 Q C 2.133 178.139 176.000 0.011 0.000 0.966 980 Q CA 1.731 57.535 55.803 0.002 0.000 0.845 980 Q CB -0.580 28.163 28.738 0.007 0.000 0.907 980 Q HN 0.693 nan 8.270 nan 0.000 0.439 981 L N -0.218 121.019 121.223 0.024 0.000 1.973 981 L HA -0.110 4.232 4.340 0.004 0.000 0.208 981 L C 2.713 179.608 176.870 0.043 0.000 1.073 981 L CA 1.419 56.283 54.840 0.040 0.000 0.746 981 L CB -0.597 41.497 42.059 0.058 0.000 0.891 981 L HN 0.369 nan 8.230 nan 0.000 0.433 982 I N -0.308 120.291 120.570 0.048 0.000 2.300 982 I HA -0.357 3.816 4.170 0.004 0.000 0.252 982 I C 2.862 178.974 176.117 -0.008 0.000 1.119 982 I CA 1.394 62.724 61.300 0.050 0.000 1.384 982 I CB -0.423 37.573 38.000 -0.007 0.000 1.062 982 I HN 0.313 nan 8.210 nan 0.000 0.426 983 R N 0.828 121.316 120.500 -0.020 0.000 2.073 983 R HA -0.159 4.183 4.340 0.004 0.000 0.229 983 R C 1.857 178.150 176.300 -0.013 0.000 1.120 983 R CA 1.625 57.706 56.100 -0.031 0.000 0.967 983 R CB -0.052 30.233 30.300 -0.025 0.000 0.862 983 R HN 0.264 nan 8.270 nan 0.000 0.436 984 D N 0.471 120.875 120.400 0.006 0.000 2.097 984 D HA -0.127 4.515 4.640 0.004 0.000 0.195 984 D C 1.742 178.059 176.300 0.028 0.000 0.989 984 D CA 1.576 55.587 54.000 0.019 0.000 0.827 984 D CB -0.324 40.492 40.800 0.025 0.000 0.966 984 D HN 0.352 nan 8.370 nan 0.000 0.456 985 A N 0.655 123.494 122.820 0.032 0.000 1.865 985 A HA -0.181 4.141 4.320 0.004 0.000 0.217 985 A C 2.566 180.175 177.584 0.042 0.000 1.191 985 A CA 1.756 53.822 52.037 0.048 0.000 0.623 985 A CB -0.974 18.060 19.000 0.057 0.000 0.826 985 A HN 0.144 nan 8.150 nan 0.000 0.444 986 V N 0.305 120.183 119.914 -0.059 0.000 2.324 986 V HA -0.290 3.832 4.120 0.004 0.000 0.250 986 V C 3.165 179.293 176.094 0.056 0.000 1.060 986 V CA 2.995 65.186 62.300 -0.181 0.000 1.042 986 V CB -1.360 30.268 31.823 -0.325 0.000 0.650 986 V HN 0.809 nan 8.190 nan 0.000 0.450 987 K N 0.085 120.510 120.400 0.041 0.000 2.007 987 K HA -0.094 4.229 4.320 0.004 0.000 0.206 987 K C 2.182 178.834 176.600 0.088 0.000 1.047 987 K CA 1.728 58.056 56.287 0.068 0.000 0.937 987 K CB -1.359 31.164 32.500 0.037 0.000 0.718 987 K HN 0.649 nan 8.250 nan 0.000 0.438 988 E N 0.800 121.044 120.200 0.073 0.000 2.515 988 E HA -0.073 4.280 4.350 0.004 0.000 0.201 988 E C 0.607 177.265 176.600 0.096 0.000 1.071 988 E CA 0.729 57.171 56.400 0.070 0.000 0.880 988 E CB -0.828 28.904 29.700 0.054 0.000 0.828 988 E HN 0.647 nan 8.360 nan 0.000 0.540 989 Q N -0.839 119.057 119.800 0.159 0.000 2.451 989 Q HA -0.230 4.113 4.340 0.004 0.000 0.305 989 Q C -0.162 175.938 176.000 0.166 0.000 1.345 989 Q CA 0.925 56.866 55.803 0.229 0.000 0.854 989 Q CB -1.615 27.207 28.738 0.141 0.000 1.162 989 Q HN 0.724 nan 8.270 nan 0.000 0.440 990 R N -0.279 120.312 120.500 0.152 0.000 2.943 990 R HA 0.570 4.912 4.340 0.004 0.000 0.246 990 R C -0.551 175.814 176.300 0.109 0.000 1.201 990 R CA -1.192 54.970 56.100 0.103 0.000 1.056 990 R CB 0.956 31.299 30.300 0.072 0.000 1.243 990 R HN -0.046 nan 8.270 nan 0.000 0.498 991 D N 0.875 121.317 120.400 0.069 0.000 2.312 991 D HA 0.433 5.075 4.640 0.004 0.000 0.248 991 D C -0.496 175.834 176.300 0.049 0.000 1.086 991 D CA -0.221 53.802 54.000 0.038 0.000 0.948 991 D CB 1.900 42.721 40.800 0.035 0.000 1.162 991 D HN 0.313 nan 8.370 nan 0.000 0.446 992 V N -2.033 117.900 119.914 0.031 0.000 3.077 992 V HA 0.571 4.693 4.120 0.004 0.000 0.299 992 V C -0.738 175.406 176.094 0.084 0.000 1.276 992 V CA -0.794 61.548 62.300 0.071 0.000 0.993 992 V CB 1.891 33.769 31.823 0.091 0.000 1.076 992 V HN 0.439 nan 8.190 nan 0.000 0.434 993 T N 3.122 117.746 114.554 0.116 0.000 2.864 993 T HA 0.714 5.067 4.350 0.004 0.000 0.310 993 T C -0.520 174.256 174.700 0.127 0.000 1.040 993 T CA -0.383 61.787 62.100 0.117 0.000 0.977 993 T CB 1.169 70.078 68.868 0.069 0.000 0.976 993 T HN 0.827 nan 8.240 nan 0.000 0.459 994 V N 3.449 123.483 119.914 0.200 0.000 2.656 994 V HA 0.475 4.598 4.120 0.004 0.000 0.307 994 V C -0.140 176.102 176.094 0.246 0.000 1.051 994 V CA -1.052 61.377 62.300 0.214 0.000 0.893 994 V CB 2.121 34.090 31.823 0.244 0.000 0.999 994 V HN 0.779 nan 8.190 nan 0.000 0.426 995 Q N 2.655 122.571 119.800 0.193 0.000 2.296 995 Q HA 0.690 5.032 4.340 0.004 0.000 0.257 995 Q C -1.414 174.766 176.000 0.299 0.000 0.942 995 Q CA -0.091 55.854 55.803 0.236 0.000 0.939 995 Q CB 1.788 30.608 28.738 0.136 0.000 1.198 995 Q HN 0.634 nan 8.270 nan 0.000 0.429 996 V N 4.830 124.923 119.914 0.299 0.000 3.007 996 V HA 0.466 4.588 4.120 0.004 0.000 0.311 996 V C -1.574 174.472 176.094 -0.079 0.000 1.120 996 V CA -1.010 61.377 62.300 0.146 0.000 0.980 996 V CB 2.268 34.097 31.823 0.010 0.000 1.033 996 V HN 0.815 nan 8.190 nan 0.000 0.429 997 L N 5.615 126.585 121.223 -0.421 0.000 2.265 997 L HA 0.549 4.891 4.340 0.004 0.000 0.288 997 L C -0.105 176.319 176.870 -0.743 0.000 1.058 997 L CA 0.750 55.044 54.840 -0.910 0.000 0.809 997 L CB 0.427 41.772 42.059 -1.190 0.000 1.179 997 L HN 0.796 nan 8.230 nan 0.000 0.429 998 N N 3.036 121.114 118.700 -1.036 0.000 2.619 998 N HA 0.565 5.307 4.740 0.004 0.000 0.294 998 N C -1.759 173.083 175.510 -1.113 0.000 1.279 998 N CA -0.701 51.811 53.050 -0.896 0.000 0.867 998 N CB 1.296 39.290 38.487 -0.822 0.000 1.329 998 N HN 0.386 nan 8.380 nan 0.000 0.557 999 Y N -0.124 119.932 120.300 -0.406 0.000 2.442 999 Y HA 0.260 4.811 4.550 0.003 0.000 0.344 999 Y C 0.667 176.665 175.900 0.162 0.000 0.976 999 Y CA -0.982 57.053 58.100 -0.109 0.000 1.040 999 Y CB 1.445 39.864 38.460 -0.069 0.000 1.228 999 Y HN 0.499 nan 8.280 nan 0.000 0.451 1000 T N -1.897 112.884 114.554 0.378 0.000 2.689 1000 T HA 0.105 4.457 4.350 0.004 0.000 0.308 1000 T C 1.276 176.063 174.700 0.146 0.000 1.021 1000 T CA -0.382 61.885 62.100 0.278 0.000 0.973 1000 T CB 0.725 69.665 68.868 0.119 0.000 1.113 1000 T HN 0.785 nan 8.240 nan 0.000 0.522 1001 K N -0.139 120.150 120.400 -0.185 0.000 2.155 1001 K HA 0.022 4.344 4.320 0.004 0.000 0.203 1001 K C 2.368 178.837 176.600 -0.219 0.000 1.052 1001 K CA 1.099 57.056 56.287 -0.551 0.000 0.948 1001 K CB -0.980 30.829 32.500 -1.152 0.000 0.728 1001 K HN 0.767 nan 8.250 nan 0.000 0.448 1002 G N -0.376 108.346 108.800 -0.129 0.000 2.443 1002 G HA2 -0.042 3.921 3.960 0.004 0.000 0.219 1002 G HA3 -0.042 3.921 3.960 0.004 0.000 0.219 1002 G C 0.957 175.855 174.900 -0.005 0.000 1.131 1002 G CA 0.834 45.895 45.100 -0.064 0.000 0.775 1002 G HN 0.546 nan 8.290 nan 0.000 0.547 1003 G N -1.091 107.743 108.800 0.056 0.000 2.205 1003 G HA2 -0.199 3.763 3.960 0.004 0.000 0.180 1003 G HA3 -0.199 3.763 3.960 0.004 0.000 0.180 1003 G C 0.392 175.404 174.900 0.188 0.000 1.004 1003 G CA 0.148 45.315 45.100 0.112 0.000 0.670 1003 G HN 0.629 nan 8.290 nan 0.000 0.496 1004 R N 1.203 121.784 120.500 0.135 0.000 2.316 1004 R HA 0.615 4.958 4.340 0.004 0.000 0.314 1004 R C 0.752 177.092 176.300 0.068 0.000 1.069 1004 R CA 0.465 56.625 56.100 0.101 0.000 0.959 1004 R CB 0.337 30.680 30.300 0.072 0.000 0.987 1004 R HN 0.485 nan 8.270 nan 0.000 0.446 1005 A N 4.763 127.520 122.820 -0.106 0.000 2.351 1005 A HA 0.488 4.810 4.320 0.004 0.000 0.257 1005 A C -0.591 176.843 177.584 -0.250 0.000 1.087 1005 A CA -0.365 51.348 52.037 -0.539 0.000 0.798 1005 A CB 0.222 18.802 19.000 -0.700 0.000 1.033 1005 A HN 0.756 nan 8.150 nan 0.000 0.488 1006 F N -2.179 117.486 119.950 -0.475 0.000 2.665 1006 F HA 0.633 5.163 4.527 0.005 0.000 0.308 1006 F C -1.451 174.137 175.800 -0.353 0.000 1.112 1006 F CA -1.602 56.227 58.000 -0.284 0.000 0.972 1006 F CB 0.605 39.525 39.000 -0.133 0.000 1.295 1006 F HN 0.563 nan 8.300 nan 0.000 0.440 1007 W N 2.357 123.723 121.300 0.110 0.000 2.261 1007 W HA 0.457 5.118 4.660 0.002 0.000 0.323 1007 W C -0.094 176.556 176.519 0.219 0.000 1.243 1007 W CA 0.049 57.412 57.345 0.030 0.000 1.210 1007 W CB 1.081 30.566 29.460 0.041 0.000 1.149 1007 W HN 0.630 nan 8.180 nan 0.000 0.562 1008 N N 3.370 122.281 118.700 0.352 0.000 2.491 1008 N HA 0.171 4.913 4.740 0.004 0.000 0.274 1008 N C -1.872 173.851 175.510 0.355 0.000 1.023 1008 N CA -0.712 52.571 53.050 0.389 0.000 0.902 1008 N CB 0.948 39.614 38.487 0.298 0.000 1.267 1008 N HN 0.379 nan 8.380 nan 0.000 0.503 1009 L N 5.146 126.559 121.223 0.317 0.000 2.401 1009 L HA 0.438 4.780 4.340 0.004 0.000 0.283 1009 L C -1.027 176.019 176.870 0.294 0.000 1.151 1009 L CA -0.296 54.694 54.840 0.249 0.000 0.942 1009 L CB -0.941 41.215 42.059 0.161 0.000 1.283 1009 L HN 0.446 nan 8.230 nan 0.000 0.442 1010 F N 5.273 125.321 119.950 0.163 0.000 2.410 1010 F HA 0.328 4.857 4.527 0.003 0.000 0.348 1010 F C -0.300 175.619 175.800 0.199 0.000 1.106 1010 F CA -0.208 57.892 58.000 0.166 0.000 1.163 1010 F CB 0.297 39.369 39.000 0.119 0.000 1.129 1010 F HN 0.569 nan 8.300 nan 0.000 0.516 1011 H N 7.593 126.209 119.070 -0.757 0.000 2.589 1011 H HA 0.426 4.984 4.556 0.003 0.000 0.335 1011 H C -1.796 173.031 175.328 -0.835 0.000 1.019 1011 H CA -1.113 54.568 56.048 -0.611 0.000 1.213 1011 H CB 1.734 31.351 29.762 -0.241 0.000 1.472 1011 H HN 0.710 nan 8.280 nan 0.000 0.508 1012 L N 5.423 126.100 121.223 -0.910 0.000 2.272 1012 L HA 0.280 4.622 4.340 0.004 0.000 0.289 1012 L C -0.924 175.674 176.870 -0.453 0.000 1.032 1012 L CA -0.293 54.200 54.840 -0.578 0.000 0.810 1012 L CB 1.331 43.261 42.059 -0.215 0.000 1.205 1012 L HN 0.639 nan 8.230 nan 0.000 0.422 1013 Q N 4.020 123.640 119.800 -0.301 0.000 2.312 1013 Q HA 0.464 4.806 4.340 0.004 0.000 0.263 1013 Q C -1.204 174.820 176.000 0.040 0.000 0.995 1013 Q CA -0.653 55.046 55.803 -0.173 0.000 0.853 1013 Q CB 2.590 31.205 28.738 -0.205 0.000 1.300 1013 Q HN 0.471 nan 8.270 nan 0.000 0.448 1014 V N 3.892 123.822 119.914 0.027 0.000 2.334 1014 V HA 0.182 4.304 4.120 0.004 0.000 0.267 1014 V C 0.343 176.382 176.094 -0.092 0.000 1.040 1014 V CA -0.435 61.839 62.300 -0.042 0.000 0.866 1014 V CB 0.942 32.735 31.823 -0.049 0.000 1.019 1014 V HN 0.695 nan 8.190 nan 0.000 0.468 1015 M N 5.340 124.881 119.600 -0.098 0.000 2.869 1015 M HA 0.165 4.647 4.480 0.004 0.000 0.299 1015 M C 1.153 177.392 176.300 -0.100 0.000 1.508 1015 M CA 0.374 55.646 55.300 -0.046 0.000 1.551 1015 M CB -0.741 31.901 32.600 0.071 0.000 1.384 1015 M HN 0.542 nan 8.290 nan 0.000 0.491 1016 R N 1.452 121.895 120.500 -0.095 0.000 2.391 1016 R HA -0.053 4.289 4.340 0.004 0.000 0.225 1016 R C -0.111 176.141 176.300 -0.080 0.000 1.079 1016 R CA -0.050 55.987 56.100 -0.105 0.000 1.147 1016 R CB -0.278 29.975 30.300 -0.079 0.000 1.103 1016 R HN 0.494 nan 8.270 nan 0.000 0.499 1017 D N 0.906 121.271 120.400 -0.059 0.000 2.503 1017 D HA -0.126 4.516 4.640 0.004 0.000 0.280 1017 D C 0.074 176.335 176.300 -0.065 0.000 1.405 1017 D CA 0.895 54.873 54.000 -0.037 0.000 1.049 1017 D CB 0.322 41.131 40.800 0.016 0.000 1.127 1017 D HN 0.399 nan 8.370 nan 0.000 0.551 1018 E N 2.514 122.680 120.200 -0.057 0.000 1.182 1018 E HA 0.269 4.621 4.350 0.004 0.000 0.125 1018 E C -1.294 175.279 176.600 -0.045 0.000 2.317 1018 E CA -0.635 55.728 56.400 -0.061 0.000 1.366 1018 E CB 0.243 29.894 29.700 -0.081 0.000 1.099 1018 E HN 0.224 nan 8.360 nan 0.000 0.841 1019 N N -0.048 118.625 118.700 -0.045 0.000 2.658 1019 N HA 0.384 5.127 4.740 0.004 0.000 0.238 1019 N C -0.159 175.330 175.510 -0.036 0.000 1.495 1019 N CA 0.665 53.694 53.050 -0.035 0.000 0.883 1019 N CB 1.386 39.855 38.487 -0.029 0.000 1.463 1019 N HN 0.630 nan 8.380 nan 0.000 0.531 1020 G N 0.414 109.189 108.800 -0.041 0.000 2.981 1020 G HA2 -0.220 3.742 3.960 0.004 0.000 0.199 1020 G HA3 -0.220 3.742 3.960 0.004 0.000 0.199 1020 G C -0.445 174.423 174.900 -0.054 0.000 1.586 1020 G CA -0.450 44.626 45.100 -0.040 0.000 1.162 1020 G HN 0.312 nan 8.290 nan 0.000 0.538 1021 D N 1.253 121.615 120.400 -0.063 0.000 2.400 1021 D HA 0.404 5.046 4.640 0.004 0.000 0.238 1021 D C 0.574 176.802 176.300 -0.120 0.000 1.157 1021 D CA 0.203 54.153 54.000 -0.083 0.000 0.889 1021 D CB 1.867 42.617 40.800 -0.084 0.000 1.199 1021 D HN 0.246 nan 8.370 nan 0.000 0.436 1022 V N 1.513 121.336 119.914 -0.152 0.000 2.498 1022 V HA 0.357 4.479 4.120 0.004 0.000 0.279 1022 V C 1.263 177.189 176.094 -0.280 0.000 1.048 1022 V CA 0.283 62.441 62.300 -0.237 0.000 0.967 1022 V CB 0.935 32.573 31.823 -0.308 0.000 0.988 1022 V HN 0.754 nan 8.190 nan 0.000 0.473 1023 Q N 3.883 123.485 119.800 -0.331 0.000 2.471 1023 Q HA 0.345 4.688 4.340 0.004 0.000 0.241 1023 Q C 0.242 175.807 176.000 -0.727 0.000 0.886 1023 Q CA 0.528 56.027 55.803 -0.507 0.000 0.953 1023 Q CB 0.416 28.864 28.738 -0.483 0.000 1.108 1023 Q HN 0.795 nan 8.270 nan 0.000 0.575 1024 Y N -2.678 117.498 120.300 -0.207 0.000 2.644 1024 Y HA 0.709 5.262 4.550 0.004 0.000 0.338 1024 Y C -1.273 174.466 175.900 -0.269 0.000 1.119 1024 Y CA -1.755 56.255 58.100 -0.150 0.000 1.060 1024 Y CB 2.066 40.496 38.460 -0.049 0.000 1.294 1024 Y HN 0.191 nan 8.280 nan 0.000 0.472 1025 F N 1.813 121.900 119.950 0.228 0.000 2.540 1025 F HA 0.600 5.129 4.527 0.004 0.000 0.317 1025 F C -0.656 175.203 175.800 0.099 0.000 1.104 1025 F CA -1.015 57.056 58.000 0.119 0.000 0.913 1025 F CB 1.532 40.597 39.000 0.108 0.000 1.170 1025 F HN 0.116 nan 8.300 nan 0.000 0.450 1026 I N 2.751 123.471 120.570 0.251 0.000 2.382 1026 I HA 0.518 4.691 4.170 0.004 0.000 0.286 1026 I C 0.127 176.297 176.117 0.090 0.000 1.002 1026 I CA -0.575 60.802 61.300 0.128 0.000 1.135 1026 I CB 1.612 39.610 38.000 -0.004 0.000 1.288 1026 I HN 0.684 nan 8.210 nan 0.000 0.448 1027 G N 5.856 114.758 108.800 0.171 0.000 2.478 1027 G HA2 0.606 4.568 3.960 0.004 0.000 0.317 1027 G HA3 0.606 4.568 3.960 0.004 0.000 0.317 1027 G C -0.976 174.063 174.900 0.233 0.000 1.259 1027 G CA -0.332 44.880 45.100 0.186 0.000 0.933 1027 G HN 0.318 nan 8.290 nan 0.000 0.478 1028 V N 2.551 122.530 119.914 0.107 0.000 2.417 1028 V HA 0.416 4.538 4.120 0.004 0.000 0.291 1028 V C -0.506 175.762 176.094 0.289 0.000 1.024 1028 V CA -0.777 61.663 62.300 0.233 0.000 0.861 1028 V CB 1.464 33.397 31.823 0.184 0.000 0.985 1028 V HN 0.759 nan 8.190 nan 0.000 0.436 1029 Q N 3.362 123.383 119.800 0.368 0.000 2.316 1029 Q HA 0.619 4.961 4.340 0.004 0.000 0.264 1029 Q C -0.865 175.298 176.000 0.272 0.000 0.987 1029 Q CA -0.259 55.775 55.803 0.385 0.000 0.852 1029 Q CB 2.150 31.153 28.738 0.443 0.000 1.287 1029 Q HN 0.677 nan 8.270 nan 0.000 0.448 1030 Q N 1.299 121.251 119.800 0.253 0.000 2.320 1030 Q HA 0.191 4.533 4.340 0.004 0.000 0.268 1030 Q C -1.078 175.038 176.000 0.194 0.000 1.023 1030 Q CA -0.475 55.434 55.803 0.178 0.000 0.744 1030 Q CB 2.164 30.988 28.738 0.143 0.000 1.246 1030 Q HN 0.605 nan 8.270 nan 0.000 0.462 1031 E N 5.150 125.420 120.200 0.117 0.000 2.081 1031 E HA 0.109 4.462 4.350 0.004 0.000 0.270 1031 E C -0.342 176.351 176.600 0.155 0.000 1.180 1031 E CA -0.091 56.387 56.400 0.131 0.000 0.926 1031 E CB 0.344 29.992 29.700 -0.085 0.000 1.035 1031 E HN 0.483 nan 8.360 nan 0.000 0.418 1032 M N 0.000 119.739 119.600 0.232 0.000 2.572 1032 M HA 0.000 4.482 4.480 0.004 0.000 0.227 1032 M CA 0.000 55.400 55.300 0.166 0.000 0.988 1032 M CB 0.000 32.680 32.600 0.133 0.000 1.302 1032 M HN 0.000 nan 8.290 nan 0.000 0.411