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_B 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 0.000 176.777 176.600 0.294 0.000 0.988 929 K CA 0.000 56.422 56.287 0.224 0.000 0.838 929 K CB 0.000 32.639 32.500 0.231 0.000 1.064 930 S N 2.734 118.590 115.700 0.259 0.000 2.475 930 S HA 0.809 5.280 4.470 0.002 0.000 0.281 930 S C -0.985 173.848 174.600 0.388 0.000 1.198 930 S CA -0.324 58.033 58.200 0.262 0.000 1.063 930 S CB -0.443 62.899 63.200 0.237 0.000 0.972 930 S HN 0.560 nan 8.310 nan 0.000 0.486 931 F N 2.698 122.765 119.950 0.196 0.000 2.741 931 F HA 0.759 5.287 4.527 0.002 0.000 0.311 931 F C -1.376 174.391 175.800 -0.055 0.000 1.149 931 F CA -1.184 56.882 58.000 0.110 0.000 0.930 931 F CB 0.910 39.980 39.000 0.117 0.000 1.312 931 F HN 0.433 nan 8.300 nan 0.000 0.450 932 V N -0.080 119.935 119.914 0.169 0.000 3.049 932 V HA 0.761 4.882 4.120 0.002 0.000 0.309 932 V C -1.141 175.109 176.094 0.259 0.000 1.148 932 V CA -1.102 61.179 62.300 -0.031 0.000 0.990 932 V CB 1.817 33.409 31.823 -0.385 0.000 1.039 932 V HN 0.942 nan 8.190 nan 0.000 0.430 933 I N 2.174 122.896 120.570 0.253 0.000 2.406 933 I HA 0.582 4.753 4.170 0.002 0.000 0.290 933 I C 0.058 176.275 176.117 0.167 0.000 0.999 933 I CA -0.217 61.209 61.300 0.209 0.000 1.124 933 I CB 1.991 40.065 38.000 0.125 0.000 1.289 933 I HN 0.841 nan 8.210 nan 0.000 0.441 934 T N 3.715 118.408 114.554 0.232 0.000 2.888 934 T HA 0.236 4.587 4.350 0.002 0.000 0.284 934 T C -0.946 173.981 174.700 0.377 0.000 1.017 934 T CA -0.478 61.774 62.100 0.254 0.000 1.022 934 T CB 1.211 70.222 68.868 0.239 0.000 1.013 934 T HN 0.515 nan 8.240 nan 0.000 0.465 935 D N 4.432 125.026 120.400 0.322 0.000 2.473 935 D HA 0.317 4.958 4.640 0.002 0.000 0.226 935 D C -1.388 175.027 176.300 0.191 0.000 1.089 935 D CA -2.305 51.884 54.000 0.314 0.000 0.883 935 D CB 1.746 42.719 40.800 0.289 0.000 1.029 935 D HN 0.264 nan 8.370 nan 0.000 0.517 936 P HA -0.123 nan 4.420 nan 0.000 0.230 936 P C 1.092 178.439 177.300 0.077 0.000 1.158 936 P CA 0.584 63.789 63.100 0.176 0.000 0.769 936 P CB 0.114 31.969 31.700 0.258 0.000 0.807 937 R N -0.114 120.398 120.500 0.019 0.000 2.323 937 R HA 0.193 4.534 4.340 0.002 0.000 0.198 937 R C 1.343 177.656 176.300 0.022 0.000 0.988 937 R CA 0.542 56.639 56.100 -0.005 0.000 1.041 937 R CB -1.172 29.095 30.300 -0.054 0.000 0.926 937 R HN 0.262 nan 8.270 nan 0.000 0.476 938 L N 0.887 122.139 121.223 0.049 0.000 2.334 938 L HA 0.464 4.805 4.340 0.002 0.000 0.270 938 L C -2.086 174.815 176.870 0.050 0.000 1.018 938 L CA -2.566 52.304 54.840 0.050 0.000 0.811 938 L CB 2.186 44.284 42.059 0.065 0.000 1.271 938 L HN 0.080 nan 8.230 nan 0.000 0.443 939 P HA 0.017 nan 4.420 nan 0.000 0.271 939 P C -0.417 176.907 177.300 0.040 0.000 1.233 939 P CA 0.387 63.508 63.100 0.035 0.000 0.764 939 P CB 0.992 32.708 31.700 0.026 0.000 0.825 940 D N 2.749 123.174 120.400 0.040 0.000 3.070 940 D HA -0.216 4.426 4.640 0.002 0.000 0.210 940 D C 0.287 176.618 176.300 0.051 0.000 1.103 940 D CA 1.230 55.254 54.000 0.039 0.000 0.980 940 D CB -2.284 38.535 40.800 0.032 0.000 1.100 940 D HN 0.814 nan 8.370 nan 0.000 0.423 941 N N -1.147 117.597 118.700 0.073 0.000 2.696 941 N HA -0.162 4.579 4.740 0.002 0.000 0.256 941 N C -2.434 173.135 175.510 0.099 0.000 1.031 941 N CA 0.497 53.610 53.050 0.106 0.000 0.730 941 N CB 0.034 38.577 38.487 0.094 0.000 0.894 941 N HN 0.297 nan 8.380 nan 0.000 0.544 942 P HA 0.122 nan 4.420 nan 0.000 0.274 942 P C 0.316 177.673 177.300 0.095 0.000 1.231 942 P CA -0.088 63.063 63.100 0.084 0.000 0.790 942 P CB 0.712 32.451 31.700 0.065 0.000 0.951 943 I N 3.830 124.444 120.570 0.073 0.000 2.581 943 I HA -0.032 4.139 4.170 0.002 0.000 0.285 943 I C 1.900 178.044 176.117 0.045 0.000 1.129 943 I CA 0.232 61.559 61.300 0.044 0.000 1.397 943 I CB 0.133 38.130 38.000 -0.005 0.000 1.399 943 I HN 0.354 nan 8.210 nan 0.000 0.537 944 I N 3.813 124.433 120.570 0.083 0.000 3.854 944 I HA 0.313 4.484 4.170 0.002 0.000 0.312 944 I C 0.002 176.200 176.117 0.136 0.000 1.273 944 I CA 0.311 61.671 61.300 0.101 0.000 1.298 944 I CB 0.558 38.639 38.000 0.134 0.000 1.071 944 I HN 0.333 nan 8.210 nan 0.000 0.428 945 F N 2.204 122.124 119.950 -0.050 0.000 2.588 945 F HA 0.765 5.293 4.527 0.002 0.000 0.314 945 F C -1.401 174.306 175.800 -0.156 0.000 1.134 945 F CA -0.892 57.064 58.000 -0.073 0.000 0.961 945 F CB 1.802 40.775 39.000 -0.044 0.000 1.239 945 F HN -0.023 nan 8.300 nan 0.000 0.448 946 A N 4.026 126.118 122.820 -1.213 0.000 2.353 946 A HA 0.615 4.937 4.320 0.002 0.000 0.299 946 A C -0.576 176.369 177.584 -1.066 0.000 1.089 946 A CA -0.250 51.216 52.037 -0.952 0.000 0.736 946 A CB 0.841 19.518 19.000 -0.538 0.000 1.195 946 A HN 1.090 nan 8.150 nan 0.000 0.447 947 S N 1.833 116.940 115.700 -0.989 0.000 2.573 947 S HA 0.110 4.581 4.470 0.002 0.000 0.277 947 S C 0.328 174.764 174.600 -0.273 0.000 1.346 947 S CA 0.321 58.114 58.200 -0.679 0.000 1.034 947 S CB 0.589 63.235 63.200 -0.923 0.000 0.879 947 S HN 0.576 nan 8.310 nan 0.000 0.528 948 D N 2.280 122.598 120.400 -0.136 0.000 2.123 948 D HA -0.066 4.575 4.640 0.002 0.000 0.196 948 D C 2.650 178.945 176.300 -0.007 0.000 0.992 948 D CA 2.073 56.045 54.000 -0.048 0.000 0.833 948 D CB -0.718 40.072 40.800 -0.016 0.000 0.954 948 D HN 0.757 nan 8.370 nan 0.000 0.455 949 R N 0.496 120.999 120.500 0.004 0.000 2.117 949 R HA -0.186 4.156 4.340 0.002 0.000 0.243 949 R C 2.185 178.506 176.300 0.035 0.000 1.143 949 R CA 1.741 57.855 56.100 0.023 0.000 0.968 949 R CB -1.978 28.356 30.300 0.057 0.000 0.863 949 R HN 0.365 nan 8.270 nan 0.000 0.444 950 F N 1.236 121.129 119.950 -0.096 0.000 2.069 950 F HA -0.098 4.430 4.527 0.002 0.000 0.298 950 F C 2.173 177.959 175.800 -0.023 0.000 1.113 950 F CA 1.940 59.902 58.000 -0.063 0.000 1.214 950 F CB -0.231 38.701 39.000 -0.114 0.000 0.978 950 F HN 0.128 nan 8.300 nan 0.000 0.474 951 L N -0.058 121.211 121.223 0.077 0.000 2.079 951 L HA -0.227 4.114 4.340 0.002 0.000 0.210 951 L C 2.442 179.267 176.870 -0.075 0.000 1.081 951 L CA 1.839 56.684 54.840 0.008 0.000 0.752 951 L CB -0.888 41.207 42.059 0.059 0.000 0.896 951 L HN 0.299 nan 8.230 nan 0.000 0.433 952 E N 0.551 120.707 120.200 -0.073 0.000 2.006 952 E HA -0.266 4.085 4.350 0.002 0.000 0.192 952 E C 2.152 178.667 176.600 -0.143 0.000 0.993 952 E CA 1.237 57.586 56.400 -0.084 0.000 0.808 952 E CB -0.106 29.558 29.700 -0.060 0.000 0.764 952 E HN 0.254 nan 8.360 nan 0.000 0.449 953 L N 0.839 121.944 121.223 -0.196 0.000 1.990 953 L HA -0.209 4.132 4.340 0.002 0.000 0.213 953 L C 2.441 179.110 176.870 -0.334 0.000 1.072 953 L CA 2.847 57.505 54.840 -0.305 0.000 0.755 953 L CB -1.043 40.808 42.059 -0.346 0.000 0.889 953 L HN 0.378 nan 8.230 nan 0.000 0.432 954 T N -4.335 110.020 114.554 -0.332 0.000 3.113 954 T HA 0.044 4.395 4.350 0.002 0.000 0.256 954 T C 0.889 175.584 174.700 -0.008 0.000 1.131 954 T CA 0.512 62.536 62.100 -0.128 0.000 1.074 954 T CB -0.396 68.351 68.868 -0.202 0.000 0.944 954 T HN 0.630 nan 8.240 nan 0.000 0.516 955 E N -0.841 119.306 120.200 -0.089 0.000 3.673 955 E HA -0.220 4.131 4.350 0.002 0.000 0.309 955 E C -0.729 175.792 176.600 -0.133 0.000 0.819 955 E CA 0.651 56.982 56.400 -0.114 0.000 1.111 955 E CB -2.138 27.470 29.700 -0.155 0.000 1.561 955 E HN 0.673 nan 8.360 nan 0.000 0.450 956 Y N 0.112 120.387 120.300 -0.042 0.000 2.408 956 Y HA 0.429 4.980 4.550 0.002 0.000 0.324 956 Y C 1.240 177.134 175.900 -0.010 0.000 1.302 956 Y CA 0.178 58.275 58.100 -0.005 0.000 1.384 956 Y CB 1.235 39.724 38.460 0.049 0.000 1.367 956 Y HN -0.171 nan 8.280 nan 0.000 0.525 957 T N -0.102 114.564 114.554 0.187 0.000 2.940 957 T HA 0.247 4.598 4.350 0.002 0.000 0.288 957 T C 1.046 175.795 174.700 0.081 0.000 1.033 957 T CA -0.653 61.500 62.100 0.089 0.000 1.033 957 T CB 1.163 70.056 68.868 0.042 0.000 1.079 957 T HN 0.711 nan 8.240 nan 0.000 0.496 958 R N 1.132 121.655 120.500 0.039 0.000 2.096 958 R HA -0.103 4.239 4.340 0.002 0.000 0.235 958 R C 1.482 177.778 176.300 -0.007 0.000 1.127 958 R CA 1.980 58.084 56.100 0.007 0.000 0.968 958 R CB -0.044 30.240 30.300 -0.026 0.000 0.861 958 R HN 0.602 nan 8.270 nan 0.000 0.440 959 E N 0.354 120.553 120.200 -0.003 0.000 2.204 959 E HA -0.160 4.191 4.350 0.002 0.000 0.195 959 E C 1.589 178.174 176.600 -0.025 0.000 0.990 959 E CA 1.411 57.804 56.400 -0.012 0.000 0.821 959 E CB 0.070 29.766 29.700 -0.006 0.000 0.750 959 E HN 0.532 nan 8.360 nan 0.000 0.477 960 E N -0.238 119.951 120.200 -0.019 0.000 2.086 960 E HA -0.089 4.262 4.350 0.002 0.000 0.190 960 E C 2.187 178.681 176.600 -0.176 0.000 0.975 960 E CA 1.228 57.591 56.400 -0.060 0.000 0.813 960 E CB 0.064 29.779 29.700 0.026 0.000 0.768 960 E HN 0.295 nan 8.360 nan 0.000 0.457 961 V N -0.093 119.732 119.914 -0.149 0.000 2.407 961 V HA -0.012 4.109 4.120 0.002 0.000 0.245 961 V C 1.285 177.321 176.094 -0.097 0.000 1.041 961 V CA 0.448 62.634 62.300 -0.190 0.000 1.040 961 V CB -0.753 31.093 31.823 0.039 0.000 0.671 961 V HN 0.068 nan 8.190 nan 0.000 0.455 962 L N 2.535 123.721 121.223 -0.061 0.000 2.584 962 L HA 0.395 4.736 4.340 0.002 0.000 0.272 962 L C 1.482 178.335 176.870 -0.028 0.000 1.195 962 L CA 1.223 56.040 54.840 -0.038 0.000 0.920 962 L CB -0.140 41.902 42.059 -0.029 0.000 1.173 962 L HN 0.669 nan 8.230 nan 0.000 0.489 963 G N 2.267 111.066 108.800 -0.003 0.000 2.194 963 G HA2 -0.230 3.731 3.960 0.002 0.000 0.236 963 G HA3 -0.230 3.731 3.960 0.002 0.000 0.236 963 G C 0.201 175.104 174.900 0.006 0.000 0.987 963 G CA -0.459 44.645 45.100 0.007 0.000 0.635 963 G HN 0.588 nan 8.290 nan 0.000 0.520 964 N N 0.662 119.358 118.700 -0.006 0.000 2.430 964 N HA 0.320 5.061 4.740 0.002 0.000 0.298 964 N C -0.538 175.037 175.510 0.107 0.000 1.130 964 N CA -0.660 52.396 53.050 0.010 0.000 0.894 964 N CB 1.087 39.508 38.487 -0.109 0.000 1.209 964 N HN 0.268 nan 8.380 nan 0.000 0.503 965 N N 0.471 119.244 118.700 0.121 0.000 2.508 965 N HA 0.008 4.749 4.740 0.002 0.000 0.264 965 N C 0.715 176.358 175.510 0.221 0.000 1.216 965 N CA -0.155 52.968 53.050 0.122 0.000 0.943 965 N CB 0.746 39.273 38.487 0.067 0.000 1.113 965 N HN 0.449 nan 8.380 nan 0.000 0.447 966 C N 2.311 121.649 119.300 0.063 0.000 2.449 966 C HA -0.035 4.426 4.460 0.002 0.000 0.283 966 C C 2.274 177.038 174.990 -0.376 0.000 1.453 966 C CA 0.149 59.066 59.018 -0.168 0.000 1.779 966 C CB -1.439 26.191 27.740 -0.184 0.000 1.779 966 C HN 0.774 nan 8.230 nan 0.000 0.546 967 R N 1.740 122.148 120.500 -0.154 0.000 2.303 967 R HA -0.168 4.173 4.340 0.002 0.000 0.225 967 R C 1.651 177.864 176.300 -0.144 0.000 1.114 967 R CA 1.791 57.797 56.100 -0.157 0.000 1.007 967 R CB -1.057 29.203 30.300 -0.067 0.000 0.861 967 R HN 0.600 nan 8.270 nan 0.000 0.471 968 F N -0.164 119.748 119.950 -0.064 0.000 2.722 968 F HA 0.139 4.668 4.527 0.002 0.000 0.298 968 F C 1.182 176.970 175.800 -0.021 0.000 1.175 968 F CA 0.277 58.243 58.000 -0.057 0.000 1.462 968 F CB -0.150 38.789 39.000 -0.102 0.000 1.111 968 F HN -0.081 nan 8.300 nan 0.000 0.592 969 L N 0.058 120.955 121.223 -0.543 0.000 2.592 969 L HA 0.160 4.501 4.340 0.002 0.000 0.227 969 L C 0.667 177.475 176.870 -0.103 0.000 1.127 969 L CA 0.082 54.741 54.840 -0.302 0.000 0.884 969 L CB -0.379 41.439 42.059 -0.402 0.000 1.065 969 L HN 0.224 nan 8.230 nan 0.000 0.457 970 Q N -0.382 119.356 119.800 -0.103 0.000 2.260 970 Q HA 0.516 4.857 4.340 0.002 0.000 0.242 970 Q C 0.190 176.167 176.000 -0.039 0.000 0.932 970 Q CA -0.196 55.579 55.803 -0.047 0.000 0.891 970 Q CB 1.832 30.515 28.738 -0.092 0.000 1.222 970 Q HN 0.158 nan 8.270 nan 0.000 0.453 971 G N -0.668 108.123 108.800 -0.015 0.000 3.176 971 G HA2 0.448 4.409 3.960 0.002 0.000 0.272 971 G HA3 0.448 4.409 3.960 0.002 0.000 0.272 971 G C 0.394 175.177 174.900 -0.195 0.000 1.349 971 G CA -0.180 44.676 45.100 -0.406 0.000 0.953 971 G HN 0.564 nan 8.290 nan 0.000 0.559 972 R N -0.935 119.401 120.500 -0.274 0.000 2.127 972 R HA 0.078 4.420 4.340 0.002 0.000 0.238 972 R C 2.253 178.545 176.300 -0.015 0.000 1.134 972 R CA 2.282 58.316 56.100 -0.111 0.000 0.975 972 R CB -1.113 29.118 30.300 -0.115 0.000 0.865 972 R HN 1.160 nan 8.270 nan 0.000 0.447 973 G N -0.298 108.549 108.800 0.079 0.000 3.042 973 G HA2 0.119 4.080 3.960 0.002 0.000 0.212 973 G HA3 0.119 4.080 3.960 0.002 0.000 0.212 973 G C 0.315 175.218 174.900 0.005 0.000 1.166 973 G CA 0.480 45.618 45.100 0.063 0.000 0.767 973 G HN 0.472 nan 8.290 nan 0.000 0.546 974 T N 2.119 116.687 114.554 0.022 0.000 2.761 974 T HA 0.117 4.469 4.350 0.002 0.000 0.287 974 T C -0.026 174.658 174.700 -0.027 0.000 0.931 974 T CA -0.233 61.841 62.100 -0.044 0.000 1.164 974 T CB 1.107 69.954 68.868 -0.036 0.000 0.876 974 T HN 0.170 nan 8.240 nan 0.000 0.534 975 D N 2.434 122.826 120.400 -0.014 0.000 2.493 975 D HA -0.031 4.610 4.640 0.002 0.000 0.240 975 D C 1.188 177.490 176.300 0.004 0.000 1.142 975 D CA 0.076 54.086 54.000 0.017 0.000 0.872 975 D CB 0.656 41.490 40.800 0.057 0.000 1.173 975 D HN 0.434 nan 8.370 nan 0.000 0.467 976 R N 2.833 123.335 120.500 0.003 0.000 2.193 976 R HA -0.078 4.263 4.340 0.002 0.000 0.213 976 R C 2.152 178.454 176.300 0.003 0.000 1.055 976 R CA 1.235 57.333 56.100 -0.004 0.000 0.995 976 R CB -0.081 30.216 30.300 -0.006 0.000 0.893 976 R HN 0.471 nan 8.270 nan 0.000 0.459 977 K N 0.903 121.312 120.400 0.015 0.000 2.148 977 K HA 0.037 4.359 4.320 0.002 0.000 0.204 977 K C 1.996 178.612 176.600 0.026 0.000 1.050 977 K CA 1.349 57.648 56.287 0.020 0.000 0.942 977 K CB -0.608 31.908 32.500 0.027 0.000 0.724 977 K HN 0.302 nan 8.250 nan 0.000 0.446 978 A N 0.635 123.474 122.820 0.032 0.000 1.898 978 A HA 0.042 4.364 4.320 0.002 0.000 0.216 978 A C 2.497 180.092 177.584 0.018 0.000 1.181 978 A CA 1.669 53.731 52.037 0.042 0.000 0.620 978 A CB -0.335 18.699 19.000 0.058 0.000 0.819 978 A HN 0.324 nan 8.150 nan 0.000 0.442 979 V N -0.127 119.781 119.914 -0.010 0.000 2.809 979 V HA -0.169 3.953 4.120 0.002 0.000 0.256 979 V C 3.125 179.205 176.094 -0.023 0.000 1.080 979 V CA 2.083 64.360 62.300 -0.038 0.000 1.102 979 V CB -1.377 30.413 31.823 -0.055 0.000 0.705 979 V HN 0.785 nan 8.190 nan 0.000 0.475 980 Q N 0.067 119.864 119.800 -0.005 0.000 2.172 980 Q HA -0.067 4.275 4.340 0.002 0.000 0.200 980 Q C 2.130 178.135 176.000 0.009 0.000 0.964 980 Q CA 1.750 57.553 55.803 -0.000 0.000 0.855 980 Q CB -0.580 28.162 28.738 0.006 0.000 0.918 980 Q HN 0.695 nan 8.270 nan 0.000 0.444 981 L N -0.258 120.978 121.223 0.022 0.000 1.973 981 L HA -0.102 4.239 4.340 0.002 0.000 0.208 981 L C 2.711 179.606 176.870 0.041 0.000 1.073 981 L CA 1.385 56.248 54.840 0.038 0.000 0.746 981 L CB -0.583 41.511 42.059 0.058 0.000 0.891 981 L HN 0.369 nan 8.230 nan 0.000 0.433 982 I N -0.289 120.307 120.570 0.045 0.000 2.236 982 I HA -0.362 3.809 4.170 0.002 0.000 0.249 982 I C 2.866 178.975 176.117 -0.013 0.000 1.102 982 I CA 1.409 62.735 61.300 0.044 0.000 1.365 982 I CB -0.426 37.562 38.000 -0.020 0.000 1.051 982 I HN 0.312 nan 8.210 nan 0.000 0.420 983 R N 0.851 121.336 120.500 -0.025 0.000 2.075 983 R HA -0.167 4.175 4.340 0.002 0.000 0.232 983 R C 1.877 178.168 176.300 -0.016 0.000 1.126 983 R CA 1.716 57.795 56.100 -0.035 0.000 0.963 983 R CB -0.070 30.213 30.300 -0.028 0.000 0.858 983 R HN 0.268 nan 8.270 nan 0.000 0.435 984 D N 0.444 120.847 120.400 0.004 0.000 2.097 984 D HA -0.135 4.506 4.640 0.002 0.000 0.195 984 D C 1.749 178.065 176.300 0.026 0.000 0.989 984 D CA 1.603 55.614 54.000 0.017 0.000 0.827 984 D CB -0.355 40.460 40.800 0.024 0.000 0.966 984 D HN 0.357 nan 8.370 nan 0.000 0.456 985 A N 0.660 123.497 122.820 0.030 0.000 1.865 985 A HA -0.188 4.133 4.320 0.002 0.000 0.217 985 A C 2.571 180.178 177.584 0.038 0.000 1.191 985 A CA 1.824 53.889 52.037 0.046 0.000 0.623 985 A CB -0.992 18.041 19.000 0.056 0.000 0.826 985 A HN 0.146 nan 8.150 nan 0.000 0.444 986 V N 0.300 120.175 119.914 -0.065 0.000 2.324 986 V HA -0.296 3.826 4.120 0.002 0.000 0.250 986 V C 3.166 179.288 176.094 0.048 0.000 1.060 986 V CA 3.031 65.215 62.300 -0.193 0.000 1.042 986 V CB -1.373 30.248 31.823 -0.336 0.000 0.650 986 V HN 0.813 nan 8.190 nan 0.000 0.450 987 K N 0.076 120.498 120.400 0.036 0.000 1.991 987 K HA -0.101 4.221 4.320 0.002 0.000 0.207 987 K C 2.190 178.842 176.600 0.086 0.000 1.045 987 K CA 1.758 58.084 56.287 0.065 0.000 0.937 987 K CB -1.375 31.146 32.500 0.035 0.000 0.720 987 K HN 0.652 nan 8.250 nan 0.000 0.438 988 E N 0.761 121.004 120.200 0.072 0.000 2.472 988 E HA -0.081 4.271 4.350 0.002 0.000 0.200 988 E C 0.623 177.281 176.600 0.097 0.000 1.046 988 E CA 0.758 57.200 56.400 0.069 0.000 0.871 988 E CB -0.815 28.918 29.700 0.054 0.000 0.806 988 E HN 0.648 nan 8.360 nan 0.000 0.533 989 Q N -0.888 119.008 119.800 0.160 0.000 2.451 989 Q HA -0.227 4.114 4.340 0.002 0.000 0.305 989 Q C -0.165 175.936 176.000 0.168 0.000 1.345 989 Q CA 0.925 56.867 55.803 0.232 0.000 0.854 989 Q CB -1.611 27.214 28.738 0.145 0.000 1.162 989 Q HN 0.730 nan 8.270 nan 0.000 0.440 990 R N -0.300 120.292 120.500 0.154 0.000 2.943 990 R HA 0.575 4.916 4.340 0.002 0.000 0.246 990 R C -0.558 175.808 176.300 0.111 0.000 1.201 990 R CA -1.191 54.972 56.100 0.105 0.000 1.056 990 R CB 0.952 31.296 30.300 0.073 0.000 1.243 990 R HN -0.049 nan 8.270 nan 0.000 0.498 991 D N 0.876 121.318 120.400 0.071 0.000 2.294 991 D HA 0.433 5.075 4.640 0.002 0.000 0.250 991 D C -0.498 175.832 176.300 0.050 0.000 1.058 991 D CA -0.227 53.796 54.000 0.038 0.000 0.950 991 D CB 1.913 42.733 40.800 0.033 0.000 1.158 991 D HN 0.314 nan 8.370 nan 0.000 0.453 992 V N -2.017 117.915 119.914 0.031 0.000 3.077 992 V HA 0.574 4.695 4.120 0.002 0.000 0.299 992 V C -0.739 175.407 176.094 0.086 0.000 1.276 992 V CA -0.792 61.551 62.300 0.073 0.000 0.993 992 V CB 1.895 33.775 31.823 0.094 0.000 1.076 992 V HN 0.441 nan 8.190 nan 0.000 0.434 993 T N 3.115 117.742 114.554 0.120 0.000 2.864 993 T HA 0.717 5.068 4.350 0.002 0.000 0.310 993 T C -0.529 174.249 174.700 0.129 0.000 1.040 993 T CA -0.389 61.784 62.100 0.121 0.000 0.977 993 T CB 1.178 70.092 68.868 0.077 0.000 0.976 993 T HN 0.832 nan 8.240 nan 0.000 0.459 994 V N 3.444 123.479 119.914 0.201 0.000 2.656 994 V HA 0.475 4.596 4.120 0.002 0.000 0.307 994 V C -0.153 176.090 176.094 0.248 0.000 1.051 994 V CA -1.053 61.376 62.300 0.216 0.000 0.893 994 V CB 2.121 34.091 31.823 0.245 0.000 0.999 994 V HN 0.783 nan 8.190 nan 0.000 0.426 995 Q N 2.672 122.590 119.800 0.197 0.000 2.296 995 Q HA 0.692 5.033 4.340 0.002 0.000 0.257 995 Q C -1.418 174.764 176.000 0.303 0.000 0.942 995 Q CA -0.091 55.856 55.803 0.241 0.000 0.939 995 Q CB 1.790 30.614 28.738 0.143 0.000 1.198 995 Q HN 0.634 nan 8.270 nan 0.000 0.429 996 V N 4.832 124.926 119.914 0.299 0.000 3.007 996 V HA 0.463 4.584 4.120 0.002 0.000 0.311 996 V C -1.569 174.469 176.094 -0.093 0.000 1.120 996 V CA -1.010 61.375 62.300 0.141 0.000 0.980 996 V CB 2.269 34.098 31.823 0.010 0.000 1.033 996 V HN 0.816 nan 8.190 nan 0.000 0.429 997 L N 5.612 126.575 121.223 -0.434 0.000 2.265 997 L HA 0.548 4.889 4.340 0.002 0.000 0.288 997 L C -0.102 176.320 176.870 -0.746 0.000 1.058 997 L CA 0.760 55.047 54.840 -0.923 0.000 0.809 997 L CB 0.432 41.775 42.059 -1.193 0.000 1.179 997 L HN 0.798 nan 8.230 nan 0.000 0.429 998 N N 2.988 121.063 118.700 -1.042 0.000 2.619 998 N HA 0.566 5.307 4.740 0.002 0.000 0.294 998 N C -1.766 173.089 175.510 -1.092 0.000 1.279 998 N CA -0.701 51.820 53.050 -0.881 0.000 0.867 998 N CB 1.308 39.309 38.487 -0.811 0.000 1.329 998 N HN 0.383 nan 8.380 nan 0.000 0.557 999 Y N -0.110 119.954 120.300 -0.394 0.000 2.442 999 Y HA 0.263 4.814 4.550 0.002 0.000 0.344 999 Y C 0.668 176.667 175.900 0.165 0.000 0.976 999 Y CA -0.982 57.057 58.100 -0.101 0.000 1.040 999 Y CB 1.431 39.852 38.460 -0.066 0.000 1.228 999 Y HN 0.500 nan 8.280 nan 0.000 0.451 1000 T N -1.901 112.877 114.554 0.374 0.000 2.715 1000 T HA 0.105 4.457 4.350 0.002 0.000 0.320 1000 T C 1.271 176.059 174.700 0.147 0.000 1.046 1000 T CA -0.390 61.875 62.100 0.274 0.000 0.983 1000 T CB 0.713 69.650 68.868 0.115 0.000 1.183 1000 T HN 0.780 nan 8.240 nan 0.000 0.522 1001 K N -0.160 120.133 120.400 -0.178 0.000 2.155 1001 K HA 0.029 4.351 4.320 0.002 0.000 0.203 1001 K C 2.353 178.823 176.600 -0.215 0.000 1.052 1001 K CA 1.063 57.025 56.287 -0.542 0.000 0.948 1001 K CB -0.958 30.858 32.500 -1.140 0.000 0.728 1001 K HN 0.764 nan 8.250 nan 0.000 0.448 1002 G N -0.379 108.346 108.800 -0.125 0.000 2.448 1002 G HA2 -0.028 3.934 3.960 0.002 0.000 0.218 1002 G HA3 -0.028 3.934 3.960 0.002 0.000 0.218 1002 G C 0.949 175.848 174.900 -0.002 0.000 1.135 1002 G CA 0.792 45.855 45.100 -0.062 0.000 0.784 1002 G HN 0.540 nan 8.290 nan 0.000 0.543 1003 G N -1.058 107.777 108.800 0.059 0.000 2.205 1003 G HA2 -0.201 3.761 3.960 0.002 0.000 0.180 1003 G HA3 -0.201 3.761 3.960 0.002 0.000 0.180 1003 G C 0.391 175.404 174.900 0.188 0.000 1.004 1003 G CA 0.138 45.307 45.100 0.116 0.000 0.670 1003 G HN 0.626 nan 8.290 nan 0.000 0.496 1004 R N 1.201 121.781 120.500 0.134 0.000 2.316 1004 R HA 0.618 4.959 4.340 0.002 0.000 0.314 1004 R C 0.765 177.101 176.300 0.060 0.000 1.069 1004 R CA 0.463 56.621 56.100 0.097 0.000 0.959 1004 R CB 0.336 30.677 30.300 0.069 0.000 0.987 1004 R HN 0.486 nan 8.270 nan 0.000 0.446 1005 A N 4.705 127.456 122.820 -0.115 0.000 2.351 1005 A HA 0.490 4.811 4.320 0.002 0.000 0.257 1005 A C -0.578 176.855 177.584 -0.252 0.000 1.087 1005 A CA -0.352 51.358 52.037 -0.545 0.000 0.798 1005 A CB 0.227 18.805 19.000 -0.703 0.000 1.033 1005 A HN 0.758 nan 8.150 nan 0.000 0.488 1006 F N -2.332 117.329 119.950 -0.482 0.000 2.678 1006 F HA 0.629 5.158 4.527 0.003 0.000 0.308 1006 F C -1.492 174.089 175.800 -0.365 0.000 1.118 1006 F CA -1.601 56.225 58.000 -0.290 0.000 0.959 1006 F CB 0.596 39.514 39.000 -0.138 0.000 1.305 1006 F HN 0.561 nan 8.300 nan 0.000 0.443 1007 W N 2.356 123.719 121.300 0.104 0.000 2.261 1007 W HA 0.462 5.123 4.660 0.001 0.000 0.323 1007 W C -0.101 176.546 176.519 0.214 0.000 1.243 1007 W CA 0.037 57.397 57.345 0.026 0.000 1.210 1007 W CB 1.096 30.579 29.460 0.039 0.000 1.149 1007 W HN 0.624 nan 8.180 nan 0.000 0.562 1008 N N 3.433 122.339 118.700 0.344 0.000 2.491 1008 N HA 0.167 4.909 4.740 0.002 0.000 0.274 1008 N C -1.854 173.869 175.510 0.355 0.000 1.023 1008 N CA -0.710 52.571 53.050 0.385 0.000 0.902 1008 N CB 0.940 39.603 38.487 0.293 0.000 1.267 1008 N HN 0.384 nan 8.380 nan 0.000 0.503 1009 L N 5.185 126.598 121.223 0.316 0.000 2.401 1009 L HA 0.433 4.775 4.340 0.002 0.000 0.283 1009 L C -1.010 176.032 176.870 0.287 0.000 1.151 1009 L CA -0.296 54.693 54.840 0.248 0.000 0.942 1009 L CB -0.943 41.212 42.059 0.160 0.000 1.283 1009 L HN 0.440 nan 8.230 nan 0.000 0.442 1010 F N 5.253 125.301 119.950 0.164 0.000 2.420 1010 F HA 0.324 4.852 4.527 0.002 0.000 0.352 1010 F C -0.286 175.634 175.800 0.200 0.000 1.108 1010 F CA -0.194 57.905 58.000 0.166 0.000 1.162 1010 F CB 0.286 39.358 39.000 0.119 0.000 1.118 1010 F HN 0.567 nan 8.300 nan 0.000 0.510 1011 H N 7.626 126.228 119.070 -0.780 0.000 2.589 1011 H HA 0.423 4.980 4.556 0.002 0.000 0.335 1011 H C -1.790 173.037 175.328 -0.835 0.000 1.019 1011 H CA -1.111 54.567 56.048 -0.618 0.000 1.213 1011 H CB 1.733 31.347 29.762 -0.246 0.000 1.472 1011 H HN 0.714 nan 8.280 nan 0.000 0.508 1012 L N 5.400 126.074 121.223 -0.916 0.000 2.272 1012 L HA 0.281 4.622 4.340 0.002 0.000 0.289 1012 L C -0.925 175.671 176.870 -0.456 0.000 1.032 1012 L CA -0.292 54.207 54.840 -0.569 0.000 0.810 1012 L CB 1.341 43.286 42.059 -0.191 0.000 1.205 1012 L HN 0.638 nan 8.230 nan 0.000 0.422 1013 Q N 4.018 123.642 119.800 -0.293 0.000 2.337 1013 Q HA 0.467 4.808 4.340 0.002 0.000 0.266 1013 Q C -1.219 174.807 176.000 0.044 0.000 1.023 1013 Q CA -0.654 55.049 55.803 -0.168 0.000 0.829 1013 Q CB 2.589 31.209 28.738 -0.196 0.000 1.306 1013 Q HN 0.474 nan 8.270 nan 0.000 0.449 1014 V N 3.863 123.794 119.914 0.028 0.000 2.318 1014 V HA 0.184 4.305 4.120 0.002 0.000 0.271 1014 V C 0.355 176.394 176.094 -0.092 0.000 1.030 1014 V CA -0.446 61.828 62.300 -0.043 0.000 0.844 1014 V CB 0.963 32.757 31.823 -0.048 0.000 1.015 1014 V HN 0.699 nan 8.190 nan 0.000 0.460 1015 M N 5.301 124.842 119.600 -0.098 0.000 3.070 1015 M HA 0.156 4.637 4.480 0.002 0.000 0.275 1015 M C 1.173 177.414 176.300 -0.098 0.000 1.510 1015 M CA 0.383 55.656 55.300 -0.045 0.000 1.608 1015 M CB -0.801 31.843 32.600 0.074 0.000 1.266 1015 M HN 0.543 nan 8.290 nan 0.000 0.514 1016 R N 1.403 121.847 120.500 -0.094 0.000 2.391 1016 R HA -0.058 4.283 4.340 0.002 0.000 0.225 1016 R C -0.104 176.150 176.300 -0.077 0.000 1.079 1016 R CA -0.043 55.996 56.100 -0.103 0.000 1.147 1016 R CB -0.288 29.966 30.300 -0.076 0.000 1.103 1016 R HN 0.489 nan 8.270 nan 0.000 0.499 1017 D N 0.891 121.258 120.400 -0.055 0.000 2.503 1017 D HA -0.127 4.514 4.640 0.002 0.000 0.280 1017 D C 0.076 176.339 176.300 -0.061 0.000 1.405 1017 D CA 0.896 54.877 54.000 -0.033 0.000 1.049 1017 D CB 0.323 41.136 40.800 0.021 0.000 1.127 1017 D HN 0.398 nan 8.370 nan 0.000 0.551 1018 E N 2.527 122.694 120.200 -0.054 0.000 1.182 1018 E HA 0.270 4.621 4.350 0.002 0.000 0.125 1018 E C -1.296 175.278 176.600 -0.043 0.000 2.317 1018 E CA -0.633 55.732 56.400 -0.058 0.000 1.366 1018 E CB 0.242 29.895 29.700 -0.079 0.000 1.099 1018 E HN 0.225 nan 8.360 nan 0.000 0.841 1019 N N -0.050 118.624 118.700 -0.043 0.000 2.658 1019 N HA 0.384 5.126 4.740 0.002 0.000 0.238 1019 N C -0.163 175.326 175.510 -0.034 0.000 1.495 1019 N CA 0.668 53.698 53.050 -0.033 0.000 0.883 1019 N CB 1.376 39.847 38.487 -0.028 0.000 1.463 1019 N HN 0.631 nan 8.380 nan 0.000 0.531 1020 G N 0.417 109.193 108.800 -0.040 0.000 2.981 1020 G HA2 -0.221 3.740 3.960 0.002 0.000 0.199 1020 G HA3 -0.221 3.740 3.960 0.002 0.000 0.199 1020 G C -0.432 174.437 174.900 -0.052 0.000 1.586 1020 G CA -0.446 44.631 45.100 -0.038 0.000 1.162 1020 G HN 0.316 nan 8.290 nan 0.000 0.538 1021 D N 1.248 121.611 120.400 -0.061 0.000 2.400 1021 D HA 0.402 5.044 4.640 0.002 0.000 0.238 1021 D C 0.582 176.812 176.300 -0.117 0.000 1.157 1021 D CA 0.212 54.164 54.000 -0.081 0.000 0.889 1021 D CB 1.843 42.594 40.800 -0.082 0.000 1.199 1021 D HN 0.249 nan 8.370 nan 0.000 0.436 1022 V N 1.496 121.320 119.914 -0.149 0.000 2.498 1022 V HA 0.361 4.482 4.120 0.002 0.000 0.279 1022 V C 1.258 177.187 176.094 -0.276 0.000 1.048 1022 V CA 0.283 62.443 62.300 -0.233 0.000 0.967 1022 V CB 0.943 32.585 31.823 -0.301 0.000 0.988 1022 V HN 0.755 nan 8.190 nan 0.000 0.473 1023 Q N 3.858 123.462 119.800 -0.327 0.000 2.471 1023 Q HA 0.347 4.688 4.340 0.002 0.000 0.241 1023 Q C 0.235 175.797 176.000 -0.729 0.000 0.886 1023 Q CA 0.519 56.021 55.803 -0.502 0.000 0.953 1023 Q CB 0.420 28.876 28.738 -0.471 0.000 1.108 1023 Q HN 0.793 nan 8.270 nan 0.000 0.575 1024 Y N -2.653 117.524 120.300 -0.206 0.000 2.644 1024 Y HA 0.711 5.262 4.550 0.002 0.000 0.338 1024 Y C -1.275 174.458 175.900 -0.278 0.000 1.119 1024 Y CA -1.759 56.250 58.100 -0.151 0.000 1.060 1024 Y CB 2.079 40.510 38.460 -0.050 0.000 1.294 1024 Y HN 0.191 nan 8.280 nan 0.000 0.472 1025 F N 1.841 121.930 119.950 0.232 0.000 2.529 1025 F HA 0.593 5.121 4.527 0.002 0.000 0.320 1025 F C -0.657 175.206 175.800 0.105 0.000 1.118 1025 F CA -1.007 57.066 58.000 0.123 0.000 0.915 1025 F CB 1.510 40.577 39.000 0.112 0.000 1.161 1025 F HN 0.117 nan 8.300 nan 0.000 0.445 1026 I N 2.804 123.527 120.570 0.256 0.000 2.362 1026 I HA 0.517 4.688 4.170 0.002 0.000 0.289 1026 I C 0.159 176.337 176.117 0.101 0.000 0.994 1026 I CA -0.577 60.805 61.300 0.136 0.000 1.158 1026 I CB 1.593 39.596 38.000 0.005 0.000 1.315 1026 I HN 0.686 nan 8.210 nan 0.000 0.451 1027 G N 5.868 114.777 108.800 0.181 0.000 2.478 1027 G HA2 0.603 4.565 3.960 0.002 0.000 0.317 1027 G HA3 0.603 4.565 3.960 0.002 0.000 0.317 1027 G C -0.965 174.077 174.900 0.237 0.000 1.259 1027 G CA -0.328 44.890 45.100 0.197 0.000 0.933 1027 G HN 0.321 nan 8.290 nan 0.000 0.478 1028 V N 2.577 122.554 119.914 0.104 0.000 2.417 1028 V HA 0.408 4.529 4.120 0.002 0.000 0.291 1028 V C -0.520 175.740 176.094 0.277 0.000 1.024 1028 V CA -0.787 61.649 62.300 0.227 0.000 0.861 1028 V CB 1.447 33.378 31.823 0.181 0.000 0.985 1028 V HN 0.757 nan 8.190 nan 0.000 0.436 1029 Q N 3.410 123.428 119.800 0.363 0.000 2.293 1029 Q HA 0.609 4.950 4.340 0.002 0.000 0.261 1029 Q C -0.842 175.318 176.000 0.267 0.000 0.960 1029 Q CA -0.234 55.796 55.803 0.379 0.000 0.882 1029 Q CB 2.100 31.101 28.738 0.439 0.000 1.275 1029 Q HN 0.677 nan 8.270 nan 0.000 0.445 1030 Q N 1.345 121.294 119.800 0.249 0.000 2.320 1030 Q HA 0.188 4.529 4.340 0.002 0.000 0.268 1030 Q C -1.046 175.070 176.000 0.194 0.000 1.023 1030 Q CA -0.476 55.432 55.803 0.176 0.000 0.744 1030 Q CB 2.111 30.934 28.738 0.141 0.000 1.246 1030 Q HN 0.603 nan 8.270 nan 0.000 0.462 1031 E N 5.132 125.404 120.200 0.119 0.000 2.081 1031 E HA 0.098 4.449 4.350 0.002 0.000 0.270 1031 E C -0.321 176.373 176.600 0.157 0.000 1.180 1031 E CA -0.092 56.388 56.400 0.133 0.000 0.926 1031 E CB 0.320 29.973 29.700 -0.079 0.000 1.035 1031 E HN 0.481 nan 8.360 nan 0.000 0.418 1032 M N 0.000 119.740 119.600 0.234 0.000 2.572 1032 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1032 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1032 M CB 0.000 32.681 32.600 0.136 0.000 1.302 1032 M HN 0.000 nan 8.290 nan 0.000 0.411