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 3oat_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N -0.640 119.930 120.570 0.001 0.000 4.881 2 I HA 0.315 4.485 4.170 -0.000 0.000 0.319 2 I C -0.025 176.092 176.117 -0.001 0.000 1.205 2 I CA 0.174 61.474 61.300 0.000 0.000 1.368 2 I CB 0.287 38.287 38.000 -0.000 0.000 1.484 2 I HN 0.378 nan 8.210 nan 0.000 0.486 3 R N 2.029 122.528 120.500 -0.001 0.000 2.575 3 R HA 0.540 4.880 4.340 -0.000 0.000 0.293 3 R C -0.647 175.652 176.300 -0.001 0.000 0.983 3 R CA -0.576 55.523 56.100 -0.002 0.000 0.887 3 R CB 2.298 32.596 30.300 -0.004 0.000 1.184 3 R HN -0.124 nan 8.270 nan 0.000 0.445 4 E N 2.050 122.250 120.200 0.000 0.000 2.404 4 E HA -0.062 4.288 4.350 -0.000 0.000 0.261 4 E C 0.493 177.094 176.600 0.002 0.000 1.074 4 E CA 0.200 56.601 56.400 0.002 0.000 0.917 4 E CB 1.036 30.738 29.700 0.002 0.000 0.965 4 E HN 0.785 nan 8.360 nan 0.000 0.433 5 E N 3.114 123.317 120.200 0.004 0.000 2.219 5 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 5 E C 1.543 178.146 176.600 0.006 0.000 0.998 5 E CA 1.027 57.431 56.400 0.006 0.000 0.818 5 E CB 0.217 29.923 29.700 0.009 0.000 0.741 5 E HN 0.385 nan 8.360 nan 0.000 0.477 6 R N 0.139 120.641 120.500 0.005 0.000 2.103 6 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 6 R C 2.488 178.789 176.300 0.003 0.000 1.132 6 R CA 1.604 57.707 56.100 0.004 0.000 0.925 6 R CB -0.741 29.561 30.300 0.004 0.000 0.842 6 R HN 0.177 nan 8.270 nan 0.000 0.430 7 L N 1.485 122.708 121.223 0.000 0.000 2.633 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.235 7 L C 0.900 177.766 176.870 -0.006 0.000 1.163 7 L CA 1.195 56.034 54.840 -0.002 0.000 0.859 7 L CB -0.040 42.017 42.059 -0.003 0.000 0.973 7 L HN 0.181 nan 8.230 nan 0.000 0.451 8 L N 1.101 122.321 121.223 -0.005 0.000 2.777 8 L HA 0.027 4.367 4.340 -0.000 0.000 0.244 8 L C 0.789 177.653 176.870 -0.010 0.000 1.235 8 L CA 0.269 55.102 54.840 -0.011 0.000 1.062 8 L CB -0.940 41.114 42.059 -0.008 0.000 1.340 8 L HN 0.534 nan 8.230 nan 0.000 0.439 9 K N -0.363 120.034 120.400 -0.006 0.000 3.127 9 K HA 0.188 4.508 4.320 -0.000 0.000 0.236 9 K C 0.859 177.453 176.600 -0.009 0.000 1.271 9 K CA -0.123 56.163 56.287 -0.003 0.000 1.224 9 K CB 0.257 32.759 32.500 0.003 0.000 1.482 9 K HN 0.111 nan 8.250 nan 0.000 0.435 10 V N -2.620 117.280 119.914 -0.022 0.000 3.661 10 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 10 V C 0.430 176.503 176.094 -0.035 0.000 1.315 10 V CA -0.298 61.988 62.300 -0.024 0.000 1.072 10 V CB -0.218 31.588 31.823 -0.028 0.000 0.830 10 V HN 0.351 nan 8.190 nan 0.000 0.443 11 L N 2.032 123.221 121.223 -0.057 0.000 2.295 11 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 11 L C 1.459 178.316 176.870 -0.022 0.000 1.079 11 L CA -0.164 54.629 54.840 -0.078 0.000 0.830 11 L CB 0.914 42.864 42.059 -0.181 0.000 1.200 11 L HN 0.227 nan 8.230 nan 0.000 0.438 12 R N 2.460 122.955 120.500 -0.008 0.000 2.103 12 R HA 0.388 4.727 4.340 -0.000 0.000 0.212 12 R C 0.176 176.482 176.300 0.010 0.000 1.107 12 R CA 0.514 56.615 56.100 0.002 0.000 1.025 12 R CB 0.696 30.993 30.300 -0.005 0.000 0.929 12 R HN 0.683 nan 8.270 nan 0.000 0.456 13 A N 1.202 124.030 122.820 0.012 0.000 2.594 13 A HA 0.472 4.792 4.320 -0.000 0.000 0.296 13 A C -2.814 174.800 177.584 0.050 0.000 1.056 13 A CA -1.191 50.860 52.037 0.023 0.000 0.693 13 A CB 1.812 20.795 19.000 -0.028 0.000 1.278 13 A HN -0.128 nan 8.150 nan 0.000 0.408 14 P HA 0.214 nan 4.420 nan 0.000 0.279 14 P C -0.640 176.720 177.300 0.101 0.000 1.239 14 P CA 0.269 63.430 63.100 0.101 0.000 0.789 14 P CB 0.616 32.370 31.700 0.090 0.000 0.933 15 H N 2.310 121.379 119.070 -0.002 0.000 2.672 15 H HA 0.210 4.766 4.556 -0.000 0.000 0.262 15 H C -0.287 175.043 175.328 0.005 0.000 1.577 15 H CA -0.406 55.631 56.048 -0.018 0.000 1.183 15 H CB -1.369 28.403 29.762 0.016 0.000 1.546 15 H HN -0.049 nan 8.280 nan 0.000 0.502 16 V N 2.439 122.307 119.914 -0.078 0.000 2.399 16 V HA 0.094 4.214 4.120 -0.000 0.000 0.245 16 V C -0.215 175.765 176.094 -0.190 0.000 1.089 16 V CA 0.551 62.796 62.300 -0.092 0.000 1.196 16 V CB -1.044 30.752 31.823 -0.046 0.000 1.221 16 V HN 0.692 nan 8.190 nan 0.000 0.482 17 S N 3.177 118.732 115.700 -0.240 0.000 2.561 17 S HA 0.503 4.973 4.470 -0.000 0.000 0.292 17 S C -0.856 173.647 174.600 -0.163 0.000 1.107 17 S CA -0.949 57.079 58.200 -0.287 0.000 0.969 17 S CB 1.514 64.341 63.200 -0.622 0.000 1.150 17 S HN 0.809 nan 8.310 nan 0.000 0.451 18 E N 1.666 121.824 120.200 -0.070 0.000 7.598 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.448 18 E C 0.439 177.051 176.600 0.019 0.000 0.412 18 E CA 0.649 57.044 56.400 -0.008 0.000 0.756 18 E CB -0.345 29.372 29.700 0.027 0.000 0.964 18 E HN 0.743 nan 8.360 nan 0.000 0.262 19 K N 2.647 123.062 120.400 0.025 0.000 2.117 19 K HA -0.344 3.976 4.320 -0.000 0.000 0.215 19 K C 1.882 178.518 176.600 0.059 0.000 1.053 19 K CA 2.421 58.728 56.287 0.035 0.000 0.935 19 K CB -0.506 32.013 32.500 0.032 0.000 0.719 19 K HN 0.604 nan 8.250 nan 0.000 0.460 20 A N 1.650 124.518 122.820 0.079 0.000 1.870 20 A HA -0.368 3.952 4.320 -0.000 0.000 0.219 20 A C 2.361 180.038 177.584 0.154 0.000 1.286 20 A CA 3.114 55.226 52.037 0.125 0.000 0.682 20 A CB -1.523 17.575 19.000 0.164 0.000 0.844 20 A HN 0.466 nan 8.150 nan 0.000 0.460 21 S N -1.028 114.765 115.700 0.156 0.000 2.359 21 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 21 S C 2.172 176.843 174.600 0.118 0.000 1.039 21 S CA 3.230 61.526 58.200 0.161 0.000 1.042 21 S CB -1.192 62.068 63.200 0.099 0.000 0.915 21 S HN 1.046 nan 8.310 nan 0.000 0.439 22 T N -0.483 114.114 114.554 0.072 0.000 2.812 22 T HA 0.265 4.615 4.350 -0.000 0.000 0.264 22 T C 2.060 176.792 174.700 0.054 0.000 1.042 22 T CA 1.302 63.434 62.100 0.053 0.000 1.140 22 T CB -1.074 67.811 68.868 0.029 0.000 0.870 22 T HN 0.558 nan 8.240 nan 0.000 0.445 23 A N 1.830 124.682 122.820 0.053 0.000 1.873 23 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 23 A C 2.191 179.805 177.584 0.050 0.000 1.193 23 A CA 1.962 54.026 52.037 0.044 0.000 0.629 23 A CB -0.933 18.092 19.000 0.041 0.000 0.826 23 A HN 0.517 nan 8.150 nan 0.000 0.447 24 M N -0.368 119.276 119.600 0.073 0.000 2.766 24 M HA 0.070 4.550 4.480 -0.000 0.000 0.208 24 M C 0.955 177.306 176.300 0.085 0.000 1.152 24 M CA 1.138 56.483 55.300 0.074 0.000 1.013 24 M CB -0.363 32.299 32.600 0.104 0.000 1.813 24 M HN 0.553 nan 8.290 nan 0.000 0.478 25 E N -0.528 119.714 120.200 0.069 0.000 2.475 25 E HA 0.121 4.471 4.350 -0.000 0.000 0.205 25 E C -0.033 176.593 176.600 0.044 0.000 0.822 25 E CA 0.503 56.941 56.400 0.064 0.000 1.240 25 E CB 0.385 30.125 29.700 0.067 0.000 1.222 25 E HN 0.056 nan 8.360 nan 0.000 0.581 26 K N 1.254 121.675 120.400 0.036 0.000 2.449 26 K HA 0.231 4.551 4.320 -0.000 0.000 0.237 26 K C -0.508 176.106 176.600 0.024 0.000 1.265 26 K CA 0.265 56.567 56.287 0.026 0.000 1.193 26 K CB -0.401 32.111 32.500 0.021 0.000 1.515 26 K HN 0.087 nan 8.250 nan 0.000 0.259 27 S N 1.599 117.314 115.700 0.025 0.000 4.679 27 S HA -0.059 4.411 4.470 -0.000 0.000 0.040 27 S C -0.769 173.846 174.600 0.025 0.000 0.861 27 S CA 0.019 58.231 58.200 0.020 0.000 0.889 27 S CB -1.735 61.474 63.200 0.016 0.000 0.394 27 S HN 0.878 nan 8.310 nan 0.000 0.800 28 N N 0.048 118.766 118.700 0.029 0.000 6.746 28 N HA -0.149 4.591 4.740 -0.000 0.000 0.415 28 N C -0.191 175.351 175.510 0.054 0.000 0.941 28 N CA 1.619 54.690 53.050 0.036 0.000 1.510 28 N CB -1.905 36.598 38.487 0.026 0.000 0.796 28 N HN 2.029 nan 8.380 nan 0.000 0.371 29 T N -1.842 112.750 114.554 0.064 0.000 0.541 29 T HA -0.174 4.176 4.350 -0.000 0.000 0.774 29 T C -0.513 174.261 174.700 0.123 0.000 0.992 29 T CA 0.654 62.811 62.100 0.095 0.000 4.077 29 T CB -0.463 68.467 68.868 0.104 0.000 2.303 29 T HN 1.743 nan 8.240 nan 0.000 0.398 30 I N 3.997 124.657 120.570 0.149 0.000 2.627 30 I HA 0.644 4.814 4.170 -0.000 0.000 0.288 30 I C -0.729 175.473 176.117 0.142 0.000 1.202 30 I CA -0.852 60.534 61.300 0.143 0.000 1.050 30 I CB 1.498 39.578 38.000 0.134 0.000 1.264 30 I HN 0.879 nan 8.210 nan 0.000 0.429 31 V N 8.740 128.732 119.914 0.130 0.000 2.547 31 V HA 0.845 4.964 4.120 -0.000 0.000 0.299 31 V C -1.160 174.978 176.094 0.075 0.000 1.040 31 V CA -0.265 62.060 62.300 0.042 0.000 0.913 31 V CB 1.786 33.569 31.823 -0.068 0.000 0.992 31 V HN 0.735 nan 8.190 nan 0.000 0.449 32 L N 2.525 123.771 121.223 0.039 0.000 2.643 32 L HA 0.555 4.895 4.340 -0.000 0.000 0.257 32 L C -0.746 176.161 176.870 0.062 0.000 0.922 32 L CA -1.048 53.838 54.840 0.077 0.000 0.909 32 L CB 1.761 43.862 42.059 0.070 0.000 1.424 32 L HN 0.728 nan 8.230 nan 0.000 0.422 33 K N 2.442 122.876 120.400 0.057 0.000 2.453 33 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 33 K C -0.561 176.074 176.600 0.059 0.000 1.045 33 K CA -0.029 56.309 56.287 0.084 0.000 1.059 33 K CB 0.631 33.050 32.500 -0.136 0.000 0.901 33 K HN 0.685 nan 8.250 nan 0.000 0.475 34 V N 2.296 122.262 119.914 0.086 0.000 2.380 34 V HA 0.601 4.721 4.120 -0.000 0.000 0.268 34 V C 0.193 176.311 176.094 0.039 0.000 1.008 34 V CA -0.166 62.153 62.300 0.032 0.000 0.823 34 V CB -0.182 31.640 31.823 -0.000 0.000 1.053 34 V HN 1.130 nan 8.190 nan 0.000 0.446 35 A N 3.384 126.227 122.820 0.037 0.000 5.821 35 A HA -0.155 4.165 4.320 -0.000 0.000 0.282 35 A C 1.230 178.845 177.584 0.051 0.000 2.032 35 A CA 1.564 53.620 52.037 0.033 0.000 0.715 35 A CB -1.335 17.672 19.000 0.012 0.000 1.178 35 A HN 0.985 nan 8.150 nan 0.000 0.370 36 K N -1.793 118.625 120.400 0.031 0.000 2.591 36 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 36 K C 0.548 177.153 176.600 0.008 0.000 1.711 36 K CA 0.996 57.299 56.287 0.027 0.000 1.059 36 K CB 0.158 32.677 32.500 0.032 0.000 1.449 36 K HN 0.652 nan 8.250 nan 0.000 0.605 37 D N 0.949 121.353 120.400 0.006 0.000 2.628 37 D HA 0.172 4.812 4.640 -0.000 0.000 0.258 37 D C 0.971 177.268 176.300 -0.005 0.000 1.165 37 D CA 1.004 55.004 54.000 -0.001 0.000 0.991 37 D CB -0.491 40.309 40.800 -0.000 0.000 1.104 37 D HN 0.163 nan 8.370 nan 0.000 0.438 38 A N -0.369 122.448 122.820 -0.005 0.000 6.458 38 A HA -0.192 4.128 4.320 -0.000 0.000 0.279 38 A C 0.685 178.263 177.584 -0.010 0.000 2.024 38 A CA 1.657 53.688 52.037 -0.010 0.000 0.770 38 A CB -1.263 17.731 19.000 -0.010 0.000 1.107 38 A HN 0.344 nan 8.150 nan 0.000 0.396 39 T N -0.671 113.877 114.554 -0.011 0.000 3.647 39 T HA 0.338 4.688 4.350 -0.000 0.000 0.307 39 T C 0.676 175.371 174.700 -0.008 0.000 0.877 39 T CA 0.913 63.007 62.100 -0.009 0.000 0.914 39 T CB -0.199 68.663 68.868 -0.009 0.000 1.203 39 T HN 1.142 nan 8.240 nan 0.000 0.702 40 K N 1.092 121.486 120.400 -0.009 0.000 11.112 40 K HA -0.350 3.970 4.320 -0.000 0.000 0.520 40 K C 1.913 178.507 176.600 -0.010 0.000 0.409 40 K CA 1.714 57.997 56.287 -0.006 0.000 1.888 40 K CB -1.867 30.633 32.500 -0.001 0.000 0.791 40 K HN 0.275 nan 8.250 nan 0.000 1.246 41 A N 0.771 123.586 122.820 -0.007 0.000 1.883 41 A HA -0.438 3.882 4.320 -0.000 0.000 0.232 41 A C 1.966 179.542 177.584 -0.013 0.000 1.671 41 A CA 3.214 55.246 52.037 -0.008 0.000 0.748 41 A CB -1.058 17.938 19.000 -0.006 0.000 0.850 41 A HN 0.675 nan 8.150 nan 0.000 0.488 42 E N -0.667 119.525 120.200 -0.014 0.000 2.058 42 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 42 E C 1.902 178.485 176.600 -0.029 0.000 0.997 42 E CA 1.506 57.895 56.400 -0.018 0.000 0.801 42 E CB -0.232 29.459 29.700 -0.015 0.000 0.746 42 E HN 0.780 nan 8.360 nan 0.000 0.450 43 I N -0.643 119.908 120.570 -0.031 0.000 3.111 43 I HA -0.104 4.066 4.170 -0.000 0.000 0.272 43 I C 2.054 178.136 176.117 -0.058 0.000 1.268 43 I CA 0.738 62.008 61.300 -0.050 0.000 1.467 43 I CB -0.016 37.959 38.000 -0.043 0.000 1.087 43 I HN 0.019 nan 8.210 nan 0.000 0.467 44 K N 1.651 122.029 120.400 -0.036 0.000 1.973 44 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 44 K C 2.259 178.838 176.600 -0.036 0.000 1.045 44 K CA 1.569 57.838 56.287 -0.030 0.000 0.937 44 K CB -0.324 32.168 32.500 -0.014 0.000 0.721 44 K HN 0.394 nan 8.250 nan 0.000 0.438 45 A N 1.342 124.146 122.820 -0.027 0.000 1.896 45 A HA -0.276 4.043 4.320 -0.000 0.000 0.220 45 A C 2.382 179.943 177.584 -0.037 0.000 1.206 45 A CA 2.633 54.657 52.037 -0.023 0.000 0.647 45 A CB -1.237 17.753 19.000 -0.016 0.000 0.828 45 A HN 0.582 nan 8.150 nan 0.000 0.455 46 A N -0.843 121.941 122.820 -0.061 0.000 1.883 46 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 46 A C 2.159 179.655 177.584 -0.148 0.000 1.186 46 A CA 2.080 54.062 52.037 -0.092 0.000 0.624 46 A CB -1.041 17.890 19.000 -0.115 0.000 0.822 46 A HN 0.654 nan 8.150 nan 0.000 0.444 47 V N 0.161 119.964 119.914 -0.186 0.000 2.970 47 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 47 V C 2.488 178.554 176.094 -0.047 0.000 1.100 47 V CA 1.576 63.733 62.300 -0.238 0.000 1.122 47 V CB -0.800 30.903 31.823 -0.200 0.000 0.721 47 V HN 0.534 nan 8.190 nan 0.000 0.483 48 Q N 0.306 120.092 119.800 -0.022 0.000 1.969 48 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 48 Q C 2.298 178.324 176.000 0.042 0.000 0.978 48 Q CA 1.079 56.893 55.803 0.019 0.000 0.830 48 Q CB -0.280 28.463 28.738 0.008 0.000 0.896 48 Q HN 0.526 nan 8.270 nan 0.000 0.431 49 K N 0.953 121.371 120.400 0.030 0.000 1.964 49 K HA -0.058 4.262 4.320 -0.000 0.000 0.218 49 K C 1.347 177.999 176.600 0.087 0.000 1.043 49 K CA 0.514 56.828 56.287 0.045 0.000 0.966 49 K CB -1.213 31.305 32.500 0.030 0.000 0.739 49 K HN 0.064 nan 8.250 nan 0.000 0.443 50 L N 0.594 121.882 121.223 0.110 0.000 2.483 50 L HA 0.003 4.343 4.340 -0.000 0.000 0.275 50 L C 0.817 177.940 176.870 0.421 0.000 1.220 50 L CA 0.670 55.655 54.840 0.241 0.000 0.833 50 L CB -0.491 41.730 42.059 0.271 0.000 1.102 50 L HN 0.287 nan 8.230 nan 0.000 0.490 51 F N -1.539 118.416 119.950 0.009 0.000 2.498 51 F HA -0.322 4.205 4.527 -0.000 0.000 0.563 51 F C 1.377 177.183 175.800 0.010 0.000 0.514 51 F CA 1.118 59.124 58.000 0.010 0.000 1.189 51 F CB -1.446 37.562 39.000 0.013 0.000 1.924 51 F HN 0.907 nan 8.300 nan 0.000 0.261 52 E N -0.722 119.591 120.200 0.189 0.000 2.360 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.238 52 E C -0.382 176.271 176.600 0.088 0.000 1.186 52 E CA 0.665 57.126 56.400 0.102 0.000 0.719 52 E CB -2.352 27.386 29.700 0.063 0.000 1.236 52 E HN 0.873 nan 8.360 nan 0.000 0.386 53 V N -4.338 115.639 119.914 0.106 0.000 3.181 53 V HA 0.448 4.567 4.120 -0.000 0.000 0.314 53 V C 1.224 177.353 176.094 0.059 0.000 1.173 53 V CA -0.572 61.776 62.300 0.081 0.000 1.052 53 V CB 1.843 33.726 31.823 0.101 0.000 1.123 53 V HN 0.080 nan 8.190 nan 0.000 0.454 54 E N -0.355 119.873 120.200 0.047 0.000 2.057 54 E HA 0.210 4.559 4.350 -0.000 0.000 0.190 54 E C -0.205 176.413 176.600 0.029 0.000 0.969 54 E CA 1.425 57.846 56.400 0.034 0.000 0.812 54 E CB 0.663 30.380 29.700 0.028 0.000 0.777 54 E HN 0.768 nan 8.360 nan 0.000 0.455 55 V N 2.400 122.334 119.914 0.033 0.000 3.434 55 V HA -0.184 3.935 4.120 -0.000 0.000 0.459 55 V C 0.895 177.002 176.094 0.022 0.000 0.681 55 V CA 0.943 63.259 62.300 0.027 0.000 1.967 55 V CB -0.905 30.929 31.823 0.018 0.000 2.417 55 V HN 0.416 nan 8.190 nan 0.000 0.495 56 E N 2.927 123.141 120.200 0.023 0.000 2.046 56 E HA 0.179 4.529 4.350 -0.000 0.000 0.190 56 E C 0.701 177.310 176.600 0.015 0.000 0.982 56 E CA 1.696 58.106 56.400 0.017 0.000 0.800 56 E CB 0.738 30.448 29.700 0.017 0.000 0.756 56 E HN 0.987 nan 8.360 nan 0.000 0.449 57 V N -0.297 119.628 119.914 0.019 0.000 3.106 57 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 57 V C -1.961 174.150 176.094 0.027 0.000 1.525 57 V CA -0.698 61.612 62.300 0.017 0.000 0.999 57 V CB 1.845 33.675 31.823 0.012 0.000 1.186 57 V HN -0.061 nan 8.190 nan 0.000 0.448 58 V N 5.650 125.580 119.914 0.026 0.000 2.378 58 V HA 0.704 4.824 4.120 -0.000 0.000 0.288 58 V C -0.488 175.635 176.094 0.049 0.000 1.016 58 V CA -0.356 61.969 62.300 0.042 0.000 0.840 58 V CB 1.549 33.387 31.823 0.025 0.000 0.994 58 V HN 0.979 nan 8.190 nan 0.000 0.431 59 N N 4.017 122.767 118.700 0.083 0.000 2.518 59 N HA 0.616 5.356 4.740 -0.000 0.000 0.283 59 N C -0.111 175.464 175.510 0.109 0.000 1.119 59 N CA -0.051 53.051 53.050 0.087 0.000 0.983 59 N CB 1.745 40.281 38.487 0.081 0.000 1.139 59 N HN 0.927 nan 8.380 nan 0.000 0.465 60 T N -1.276 113.314 114.554 0.060 0.000 2.908 60 T HA 0.807 5.157 4.350 -0.000 0.000 0.290 60 T C -0.499 174.204 174.700 0.005 0.000 1.034 60 T CA -0.863 61.252 62.100 0.025 0.000 1.010 60 T CB 1.126 69.992 68.868 -0.005 0.000 1.068 60 T HN 0.352 nan 8.240 nan 0.000 0.481 61 L N -0.517 120.676 121.223 -0.049 0.000 2.469 61 L HA 0.935 5.274 4.340 -0.000 0.000 0.256 61 L C -1.559 175.193 176.870 -0.197 0.000 1.006 61 L CA -1.250 53.534 54.840 -0.094 0.000 0.832 61 L CB 1.380 43.401 42.059 -0.063 0.000 1.421 61 L HN 0.521 nan 8.230 nan 0.000 0.410 62 V N 1.494 121.280 119.914 -0.212 0.000 2.459 62 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 62 V C -0.312 175.541 176.094 -0.401 0.000 1.029 62 V CA -0.646 61.477 62.300 -0.293 0.000 0.874 62 V CB 1.784 33.500 31.823 -0.179 0.000 0.985 62 V HN 0.626 nan 8.190 nan 0.000 0.438 63 V N 4.736 124.234 119.914 -0.693 0.000 2.364 63 V HA 0.375 4.494 4.120 -0.000 0.000 0.272 63 V C 0.206 176.053 176.094 -0.411 0.000 1.036 63 V CA -0.964 60.904 62.300 -0.719 0.000 0.880 63 V CB 1.162 32.113 31.823 -1.453 0.000 0.991 63 V HN 0.748 nan 8.190 nan 0.000 0.460 64 K N 3.437 123.715 120.400 -0.204 0.000 2.350 64 K HA 0.455 4.775 4.320 -0.000 0.000 0.279 64 K C 0.642 177.235 176.600 -0.012 0.000 1.027 64 K CA 0.293 56.529 56.287 -0.084 0.000 0.969 64 K CB 0.856 33.323 32.500 -0.054 0.000 0.954 64 K HN 0.879 nan 8.250 nan 0.000 0.474 65 G N 3.284 112.111 108.800 0.046 0.000 2.380 65 G HA2 0.105 4.065 3.960 -0.000 0.000 0.262 65 G HA3 0.105 4.065 3.960 -0.000 0.000 0.262 65 G C -0.536 174.406 174.900 0.069 0.000 1.243 65 G CA -0.578 44.583 45.100 0.101 0.000 0.865 65 G HN 0.466 nan 8.290 nan 0.000 0.513 66 K N 0.240 120.686 120.400 0.077 0.000 2.380 66 K HA 0.271 4.591 4.320 -0.000 0.000 0.267 66 K C 0.289 176.919 176.600 0.050 0.000 0.990 66 K CA -0.267 56.053 56.287 0.056 0.000 0.946 66 K CB 1.624 34.158 32.500 0.057 0.000 0.937 66 K HN 0.380 nan 8.250 nan 0.000 0.491 67 V N 0.585 120.524 119.914 0.042 0.000 2.815 67 V HA 0.558 4.677 4.120 -0.000 0.000 0.314 67 V C -0.208 175.911 176.094 0.042 0.000 1.064 67 V CA -0.316 62.010 62.300 0.044 0.000 0.952 67 V CB 1.665 33.512 31.823 0.041 0.000 1.020 67 V HN 1.031 nan 8.190 nan 0.000 0.439 68 K N 2.447 122.877 120.400 0.050 0.000 2.475 68 K HA 0.303 4.623 4.320 -0.000 0.000 0.304 68 K C 0.853 177.486 176.600 0.055 0.000 2.145 68 K CA -0.639 55.673 56.287 0.042 0.000 1.121 68 K CB -0.379 32.134 32.500 0.023 0.000 3.238 68 K HN 0.509 nan 8.250 nan 0.000 0.873 69 R N 1.399 121.907 120.500 0.012 0.000 2.810 69 R HA -0.162 4.178 4.340 -0.000 0.000 0.146 69 R C 0.130 176.445 176.300 0.024 0.000 0.479 69 R CA 2.081 58.149 56.100 -0.054 0.000 1.730 69 R CB -1.385 28.777 30.300 -0.230 0.000 0.522 69 R HN 0.722 nan 8.270 nan 0.000 0.622 70 H N -4.251 114.823 119.070 0.007 0.000 1.458 70 H HA -0.256 4.300 4.556 -0.000 0.000 0.093 70 H C 1.186 176.517 175.328 0.005 0.000 2.098 70 H CA 1.294 57.346 56.048 0.006 0.000 1.898 70 H CB -1.194 28.571 29.762 0.006 0.000 2.253 70 H HN 0.713 nan 8.280 nan 0.000 0.960 71 G N -1.993 106.906 108.800 0.166 0.000 2.621 71 G HA2 0.016 3.976 3.960 -0.000 0.000 0.209 71 G HA3 0.016 3.976 3.960 -0.000 0.000 0.209 71 G C 0.925 175.862 174.900 0.061 0.000 1.379 71 G CA 0.520 45.669 45.100 0.082 0.000 0.766 71 G HN 0.527 nan 8.290 nan 0.000 0.599 72 Q N -0.301 119.527 119.800 0.047 0.000 2.250 72 Q HA 0.182 4.522 4.340 -0.000 0.000 0.200 72 Q C 0.974 176.977 176.000 0.004 0.000 0.941 72 Q CA 0.254 56.069 55.803 0.020 0.000 0.872 72 Q CB 0.271 29.013 28.738 0.006 0.000 0.965 72 Q HN 0.101 nan 8.270 nan 0.000 0.480 73 R N 0.301 120.796 120.500 -0.007 0.000 2.583 73 R HA 0.446 4.785 4.340 -0.000 0.000 0.268 73 R C -0.226 176.055 176.300 -0.032 0.000 1.101 73 R CA -0.130 55.897 56.100 -0.122 0.000 1.180 73 R CB 0.783 30.839 30.300 -0.406 0.000 1.128 73 R HN 0.071 nan 8.270 nan 0.000 0.568 74 I N -0.793 119.728 120.570 -0.082 0.000 2.802 74 I HA 0.432 4.602 4.170 -0.000 0.000 0.298 74 I C -0.254 175.927 176.117 0.106 0.000 1.176 74 I CA -0.587 60.762 61.300 0.082 0.000 1.025 74 I CB 2.601 40.627 38.000 0.043 0.000 1.243 74 I HN 0.652 nan 8.210 nan 0.000 0.424 75 G N 4.182 113.108 108.800 0.209 0.000 2.533 75 G HA2 0.741 4.700 3.960 -0.000 0.000 0.304 75 G HA3 0.741 4.700 3.960 -0.000 0.000 0.304 75 G C -1.762 173.195 174.900 0.095 0.000 1.263 75 G CA -0.586 44.612 45.100 0.163 0.000 0.964 75 G HN 0.576 nan 8.290 nan 0.000 0.479 76 R N 0.178 120.721 120.500 0.071 0.000 2.725 76 R HA 0.498 4.838 4.340 -0.000 0.000 0.277 76 R C -0.341 175.993 176.300 0.056 0.000 0.987 76 R CA -0.769 55.365 56.100 0.056 0.000 0.901 76 R CB 2.055 32.382 30.300 0.045 0.000 1.207 76 R HN 0.597 nan 8.270 nan 0.000 0.463 77 R N 0.490 121.026 120.500 0.059 0.000 2.531 77 R HA 0.371 4.711 4.340 -0.000 0.000 0.260 77 R C -0.154 176.194 176.300 0.080 0.000 1.144 77 R CA -0.420 55.720 56.100 0.066 0.000 1.171 77 R CB 0.953 31.298 30.300 0.076 0.000 1.199 77 R HN 0.477 nan 8.270 nan 0.000 0.594 78 S N 0.170 115.928 115.700 0.097 0.000 2.632 78 S HA 0.171 4.641 4.470 -0.000 0.000 0.271 78 S C -0.629 174.089 174.600 0.198 0.000 1.260 78 S CA -0.684 57.585 58.200 0.115 0.000 1.010 78 S CB 0.895 64.152 63.200 0.095 0.000 0.965 78 S HN 0.340 nan 8.310 nan 0.000 0.534 79 D N 1.459 121.951 120.400 0.152 0.000 2.312 79 D HA 0.529 5.169 4.640 -0.000 0.000 0.248 79 D C -0.227 176.220 176.300 0.245 0.000 1.086 79 D CA -0.158 53.917 54.000 0.125 0.000 0.948 79 D CB 0.665 41.475 40.800 0.017 0.000 1.162 79 D HN 0.535 nan 8.370 nan 0.000 0.446 80 W N -0.588 120.686 121.300 -0.044 0.000 2.988 80 W HA 0.499 5.159 4.660 -0.000 0.000 0.355 80 W C -1.131 175.346 176.519 -0.070 0.000 1.233 80 W CA -0.954 56.358 57.345 -0.056 0.000 1.176 80 W CB 0.631 30.051 29.460 -0.066 0.000 1.477 80 W HN 0.128 nan 8.180 nan 0.000 0.582 81 K N 1.921 122.403 120.400 0.136 0.000 2.206 81 K HA 0.367 4.687 4.320 -0.000 0.000 0.264 81 K C -0.461 176.150 176.600 0.019 0.000 0.967 81 K CA -0.473 55.796 56.287 -0.031 0.000 0.844 81 K CB 1.859 34.362 32.500 0.005 0.000 1.099 81 K HN 0.392 nan 8.250 nan 0.000 0.441 82 K N 2.139 122.429 120.400 -0.183 0.000 2.110 82 K HA 0.376 4.696 4.320 -0.000 0.000 0.263 82 K C 0.115 176.630 176.600 -0.141 0.000 0.975 82 K CA -0.321 55.862 56.287 -0.174 0.000 0.895 82 K CB 1.543 33.797 32.500 -0.411 0.000 1.060 82 K HN 0.744 nan 8.250 nan 0.000 0.448 83 A N 3.072 125.802 122.820 -0.150 0.000 2.028 83 A HA 0.083 4.403 4.320 -0.000 0.000 0.213 83 A C -0.558 177.013 177.584 -0.020 0.000 1.486 83 A CA 0.567 52.558 52.037 -0.076 0.000 0.597 83 A CB -0.764 18.215 19.000 -0.034 0.000 1.089 83 A HN 0.900 nan 8.150 nan 0.000 0.489 84 Y N -2.306 118.018 120.300 0.041 0.000 2.758 84 Y HA -0.131 4.419 4.550 -0.000 0.000 0.065 84 Y C 0.734 176.646 175.900 0.019 0.000 1.918 84 Y CA -0.087 58.032 58.100 0.031 0.000 1.209 84 Y CB -1.100 37.371 38.460 0.018 0.000 1.864 84 Y HN 0.122 nan 8.280 nan 0.000 0.294 85 V N 0.815 120.838 119.914 0.181 0.000 3.250 85 V HA 0.005 4.125 4.120 -0.000 0.000 0.240 85 V C 0.804 176.944 176.094 0.077 0.000 1.275 85 V CA 1.020 63.379 62.300 0.098 0.000 1.206 85 V CB 0.926 32.790 31.823 0.068 0.000 0.976 85 V HN 1.039 nan 8.190 nan 0.000 0.467 86 T N 0.737 115.341 114.554 0.084 0.000 0.546 86 T HA -0.242 4.108 4.350 -0.000 0.000 0.773 86 T C -0.915 173.814 174.700 0.050 0.000 0.992 86 T CA 0.317 62.452 62.100 0.058 0.000 4.074 86 T CB -1.430 67.461 68.868 0.038 0.000 2.301 86 T HN 0.271 nan 8.240 nan 0.000 0.397 87 L N 3.616 124.868 121.223 0.048 0.000 2.316 87 L HA 0.398 4.738 4.340 -0.000 0.000 0.280 87 L C 1.639 178.530 176.870 0.035 0.000 1.006 87 L CA -1.450 53.417 54.840 0.046 0.000 0.836 87 L CB 1.488 43.582 42.059 0.058 0.000 1.221 87 L HN 0.687 nan 8.230 nan 0.000 0.418 88 K N 1.590 122.008 120.400 0.030 0.000 2.342 88 K HA -0.305 4.015 4.320 -0.000 0.000 0.205 88 K C 1.019 177.631 176.600 0.021 0.000 0.693 88 K CA 2.106 58.407 56.287 0.023 0.000 0.967 88 K CB 0.028 32.541 32.500 0.021 0.000 0.535 88 K HN 0.654 nan 8.250 nan 0.000 0.902 89 E N -3.170 117.042 120.200 0.020 0.000 2.926 89 E HA 0.100 4.450 4.350 -0.000 0.000 0.232 89 E C 0.581 177.192 176.600 0.018 0.000 1.095 89 E CA 0.655 57.065 56.400 0.018 0.000 1.755 89 E CB -0.056 29.652 29.700 0.014 0.000 2.411 89 E HN 0.343 nan 8.360 nan 0.000 1.046 90 G N 3.461 112.272 108.800 0.018 0.000 2.778 90 G HA2 0.076 4.036 3.960 -0.000 0.000 0.287 90 G HA3 0.076 4.036 3.960 -0.000 0.000 0.287 90 G C 0.003 174.917 174.900 0.024 0.000 0.747 90 G CA 0.036 45.147 45.100 0.018 0.000 1.961 90 G HN -0.057 nan 8.290 nan 0.000 0.539 91 Q N 1.248 121.063 119.800 0.025 0.000 2.293 91 Q HA 0.166 4.506 4.340 -0.000 0.000 0.263 91 Q C 0.042 176.058 176.000 0.027 0.000 1.002 91 Q CA -0.174 55.647 55.803 0.031 0.000 0.910 91 Q CB 1.008 29.766 28.738 0.033 0.000 1.185 91 Q HN 0.523 nan 8.270 nan 0.000 0.401 92 N N 1.121 119.839 118.700 0.030 0.000 3.039 92 N HA 0.251 4.991 4.740 -0.000 0.000 0.188 92 N C -0.243 175.277 175.510 0.016 0.000 1.310 92 N CA -0.201 52.860 53.050 0.020 0.000 1.111 92 N CB 0.035 38.532 38.487 0.017 0.000 1.311 92 N HN 0.261 nan 8.380 nan 0.000 0.490 93 L N 0.000 121.230 121.223 0.012 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 93 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502