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 1p71_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKGELVDAV AEKASVTKKQ ADAVLTAALE TIIEAVSSGD KVTLVGFGSF DATA SEQUENCE ESRERKAREG RNPKTNEKME IPATRVPAFS AGKLFREKVA PPKA 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 N N 3.430 122.134 118.700 0.007 0.000 2.538 2 N HA 0.411 5.151 4.740 -0.000 0.000 0.292 2 N C 0.370 175.880 175.510 0.000 0.000 1.262 2 N CA -0.655 52.398 53.050 0.005 0.000 0.976 2 N CB 0.527 39.016 38.487 0.003 0.000 1.161 2 N HN 0.698 nan 8.380 nan 0.000 0.598 3 K N -0.769 119.629 120.400 -0.003 0.000 2.020 3 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 3 K C 1.843 178.437 176.600 -0.010 0.000 1.050 3 K CA 1.887 58.169 56.287 -0.009 0.000 0.929 3 K CB -1.062 31.431 32.500 -0.012 0.000 0.714 3 K HN 0.689 nan 8.250 nan 0.000 0.443 4 G N 0.833 109.628 108.800 -0.008 0.000 2.476 4 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.218 4 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.218 4 G C 1.247 176.143 174.900 -0.007 0.000 1.164 4 G CA 1.284 46.380 45.100 -0.008 0.000 0.768 4 G HN 0.474 nan 8.290 nan 0.000 0.560 5 E N -0.556 119.641 120.200 -0.005 0.000 2.106 5 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 5 E C 2.354 178.950 176.600 -0.006 0.000 0.984 5 E CA 0.571 56.968 56.400 -0.004 0.000 0.806 5 E CB -0.150 29.550 29.700 0.000 0.000 0.750 5 E HN 0.344 nan 8.360 nan 0.000 0.458 6 L N 0.257 121.475 121.223 -0.008 0.000 2.027 6 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 6 L C 2.113 178.972 176.870 -0.019 0.000 1.074 6 L CA 1.375 56.207 54.840 -0.014 0.000 0.745 6 L CB -0.418 41.632 42.059 -0.016 0.000 0.898 6 L HN -0.025 nan 8.230 nan 0.000 0.433 7 V N 0.158 120.061 119.914 -0.018 0.000 2.282 7 V HA -0.351 3.768 4.120 -0.000 0.000 0.249 7 V C 2.360 178.444 176.094 -0.017 0.000 1.057 7 V CA 2.055 64.343 62.300 -0.020 0.000 1.032 7 V CB -0.885 30.927 31.823 -0.018 0.000 0.645 7 V HN 0.469 nan 8.190 nan 0.000 0.447 8 D N 0.415 120.807 120.400 -0.013 0.000 2.126 8 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 8 D C 2.209 178.502 176.300 -0.011 0.000 1.001 8 D CA 1.997 55.991 54.000 -0.010 0.000 0.841 8 D CB -0.492 40.303 40.800 -0.008 0.000 0.949 8 D HN 0.460 nan 8.370 nan 0.000 0.446 9 A N 0.302 123.115 122.820 -0.012 0.000 1.933 9 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 9 A C 2.552 180.126 177.584 -0.017 0.000 1.175 9 A CA 1.307 53.337 52.037 -0.012 0.000 0.628 9 A CB -0.647 18.345 19.000 -0.012 0.000 0.814 9 A HN 0.161 nan 8.150 nan 0.000 0.444 10 V N -0.193 119.708 119.914 -0.021 0.000 2.270 10 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 10 V C 3.078 179.159 176.094 -0.022 0.000 1.043 10 V CA 1.811 64.096 62.300 -0.026 0.000 1.014 10 V CB -1.310 30.493 31.823 -0.033 0.000 0.645 10 V HN 0.601 nan 8.190 nan 0.000 0.447 11 A N -0.433 122.375 122.820 -0.019 0.000 1.927 11 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 11 A C 2.179 179.755 177.584 -0.014 0.000 1.185 11 A CA 2.253 54.280 52.037 -0.016 0.000 0.639 11 A CB -0.525 18.466 19.000 -0.014 0.000 0.820 11 A HN 0.651 nan 8.150 nan 0.000 0.451 12 E N -0.560 119.632 120.200 -0.013 0.000 2.047 12 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 12 E C 2.112 178.705 176.600 -0.011 0.000 0.987 12 E CA 1.303 57.697 56.400 -0.011 0.000 0.799 12 E CB -0.150 29.544 29.700 -0.009 0.000 0.752 12 E HN 0.607 nan 8.360 nan 0.000 0.449 13 K N 0.074 120.466 120.400 -0.014 0.000 2.155 13 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 13 K C 1.794 178.385 176.600 -0.015 0.000 1.052 13 K CA 1.001 57.279 56.287 -0.014 0.000 0.948 13 K CB 0.134 32.624 32.500 -0.018 0.000 0.728 13 K HN -0.003 nan 8.250 nan 0.000 0.448 14 A N 0.267 123.077 122.820 -0.017 0.000 2.303 14 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 14 A C 0.465 178.040 177.584 -0.014 0.000 1.205 14 A CA -0.004 52.023 52.037 -0.017 0.000 0.875 14 A CB 0.224 19.211 19.000 -0.021 0.000 0.910 14 A HN 0.112 nan 8.150 nan 0.000 0.501 15 S N -1.014 114.679 115.700 -0.012 0.000 3.682 15 S HA -0.143 4.327 4.470 -0.000 0.000 0.354 15 S C 0.128 174.721 174.600 -0.011 0.000 1.034 15 S CA 0.688 58.882 58.200 -0.011 0.000 1.084 15 S CB -2.736 60.459 63.200 -0.009 0.000 0.903 15 S HN 1.769 nan 8.310 nan 0.000 0.470 16 V N -2.584 117.322 119.914 -0.013 0.000 2.919 16 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 16 V C 0.705 176.791 176.094 -0.013 0.000 1.077 16 V CA -0.875 61.417 62.300 -0.013 0.000 0.977 16 V CB 1.606 33.420 31.823 -0.015 0.000 1.039 16 V HN 0.243 nan 8.190 nan 0.000 0.441 17 T N 2.283 116.830 114.554 -0.012 0.000 2.939 17 T HA 0.043 4.393 4.350 -0.000 0.000 0.319 17 T C 1.165 175.857 174.700 -0.012 0.000 1.082 17 T CA 0.612 62.705 62.100 -0.011 0.000 1.133 17 T CB 0.380 69.242 68.868 -0.010 0.000 1.019 17 T HN 0.877 nan 8.240 nan 0.000 0.548 18 K N 1.538 121.931 120.400 -0.011 0.000 2.152 18 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 18 K C 2.322 178.914 176.600 -0.013 0.000 1.048 18 K CA 1.368 57.648 56.287 -0.012 0.000 0.933 18 K CB -0.025 32.469 32.500 -0.010 0.000 0.721 18 K HN 0.439 nan 8.250 nan 0.000 0.447 19 K N 0.808 121.201 120.400 -0.012 0.000 2.032 19 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 19 K C 2.107 178.698 176.600 -0.015 0.000 1.048 19 K CA 1.670 57.949 56.287 -0.012 0.000 0.927 19 K CB 0.093 32.586 32.500 -0.011 0.000 0.712 19 K HN 0.171 nan 8.250 nan 0.000 0.441 20 Q N -0.672 119.119 119.800 -0.015 0.000 2.083 20 Q HA -0.075 4.264 4.340 -0.000 0.000 0.198 20 Q C 2.071 178.059 176.000 -0.020 0.000 0.969 20 Q CA 1.190 56.983 55.803 -0.017 0.000 0.838 20 Q CB -0.032 28.696 28.738 -0.015 0.000 0.900 20 Q HN 0.369 nan 8.270 nan 0.000 0.436 21 A N 1.302 124.110 122.820 -0.020 0.000 1.877 21 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 21 A C 1.709 179.277 177.584 -0.027 0.000 1.186 21 A CA 1.969 53.991 52.037 -0.025 0.000 0.620 21 A CB -0.730 18.255 19.000 -0.024 0.000 0.822 21 A HN 0.445 nan 8.150 nan 0.000 0.443 22 D N -0.421 119.965 120.400 -0.023 0.000 2.117 22 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 22 D C 2.013 178.299 176.300 -0.024 0.000 0.987 22 D CA 1.751 55.738 54.000 -0.023 0.000 0.829 22 D CB -0.198 40.591 40.800 -0.018 0.000 0.961 22 D HN 0.348 nan 8.370 nan 0.000 0.460 23 A N -0.089 122.717 122.820 -0.022 0.000 1.865 23 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 23 A C 2.531 180.099 177.584 -0.026 0.000 1.191 23 A CA 1.950 53.974 52.037 -0.022 0.000 0.623 23 A CB -1.006 17.983 19.000 -0.019 0.000 0.826 23 A HN 0.228 nan 8.150 nan 0.000 0.444 24 V N -0.406 119.492 119.914 -0.028 0.000 2.358 24 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 24 V C 2.497 178.566 176.094 -0.041 0.000 1.047 24 V CA 1.830 64.111 62.300 -0.033 0.000 1.035 24 V CB -0.789 31.015 31.823 -0.032 0.000 0.658 24 V HN 0.579 nan 8.190 nan 0.000 0.452 25 L N 0.068 121.265 121.223 -0.043 0.000 2.046 25 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 25 L C 2.468 179.307 176.870 -0.052 0.000 1.077 25 L CA 2.462 57.271 54.840 -0.052 0.000 0.747 25 L CB -0.909 41.121 42.059 -0.049 0.000 0.896 25 L HN 0.330 nan 8.230 nan 0.000 0.432 26 T N -0.060 114.468 114.554 -0.042 0.000 2.708 26 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 26 T C 1.901 176.575 174.700 -0.044 0.000 1.037 26 T CA 1.402 63.478 62.100 -0.040 0.000 1.146 26 T CB -0.589 68.260 68.868 -0.031 0.000 0.865 26 T HN 0.532 nan 8.240 nan 0.000 0.435 27 A N 1.306 124.102 122.820 -0.040 0.000 1.972 27 A HA 0.166 4.485 4.320 -0.000 0.000 0.219 27 A C 2.608 180.162 177.584 -0.050 0.000 1.169 27 A CA 1.790 53.803 52.037 -0.039 0.000 0.635 27 A CB -0.990 17.991 19.000 -0.032 0.000 0.810 27 A HN 0.513 nan 8.150 nan 0.000 0.446 28 A N -0.047 122.738 122.820 -0.059 0.000 1.873 28 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 28 A C 2.144 179.668 177.584 -0.099 0.000 1.186 28 A CA 1.450 53.443 52.037 -0.074 0.000 0.616 28 A CB -0.611 18.341 19.000 -0.080 0.000 0.823 28 A HN 0.473 nan 8.150 nan 0.000 0.442 29 L N -0.706 120.456 121.223 -0.102 0.000 2.056 29 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 29 L C 2.534 179.338 176.870 -0.109 0.000 1.078 29 L CA 1.550 56.314 54.840 -0.126 0.000 0.749 29 L CB -0.726 41.273 42.059 -0.100 0.000 0.901 29 L HN 0.448 nan 8.230 nan 0.000 0.433 30 E N -0.225 119.930 120.200 -0.076 0.000 2.110 30 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 30 E C 2.146 178.710 176.600 -0.060 0.000 0.988 30 E CA 1.685 58.049 56.400 -0.059 0.000 0.804 30 E CB -0.130 29.545 29.700 -0.042 0.000 0.745 30 E HN 0.446 nan 8.360 nan 0.000 0.458 31 T N 1.386 115.903 114.554 -0.062 0.000 2.777 31 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 31 T C 1.982 176.642 174.700 -0.067 0.000 1.040 31 T CA 0.793 62.861 62.100 -0.053 0.000 1.141 31 T CB -0.148 68.693 68.868 -0.045 0.000 0.868 31 T HN 0.099 nan 8.240 nan 0.000 0.444 32 I N 0.622 121.124 120.570 -0.113 0.000 2.179 32 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 32 I C 2.242 178.281 176.117 -0.129 0.000 1.088 32 I CA 1.370 62.571 61.300 -0.164 0.000 1.357 32 I CB -0.381 37.405 38.000 -0.356 0.000 1.051 32 I HN 0.209 nan 8.210 nan 0.000 0.409 33 I N 0.298 120.796 120.570 -0.120 0.000 2.208 33 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 33 I C 2.509 178.605 176.117 -0.034 0.000 1.097 33 I CA 1.240 62.498 61.300 -0.070 0.000 1.363 33 I CB -0.294 37.670 38.000 -0.061 0.000 1.051 33 I HN 0.202 nan 8.210 nan 0.000 0.413 34 E N 0.917 121.097 120.200 -0.033 0.000 2.051 34 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 34 E C 2.247 178.843 176.600 -0.006 0.000 0.991 34 E CA 1.617 58.007 56.400 -0.017 0.000 0.799 34 E CB -0.394 29.294 29.700 -0.019 0.000 0.748 34 E HN 0.457 nan 8.360 nan 0.000 0.449 35 A N 0.048 122.864 122.820 -0.007 0.000 1.898 35 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 35 A C 2.503 180.102 177.584 0.026 0.000 1.181 35 A CA 1.499 53.542 52.037 0.010 0.000 0.620 35 A CB -0.641 18.367 19.000 0.014 0.000 0.819 35 A HN 0.159 nan 8.150 nan 0.000 0.442 36 V N 0.028 119.959 119.914 0.028 0.000 2.358 36 V HA -0.202 3.917 4.120 -0.000 0.000 0.246 36 V C 2.728 178.846 176.094 0.041 0.000 1.047 36 V CA 2.273 64.605 62.300 0.054 0.000 1.035 36 V CB -0.775 31.095 31.823 0.077 0.000 0.658 36 V HN 0.557 nan 8.190 nan 0.000 0.452 37 S N 0.900 116.615 115.700 0.025 0.000 2.419 37 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 37 S C 1.829 176.441 174.600 0.019 0.000 1.016 37 S CA 1.541 59.753 58.200 0.020 0.000 0.974 37 S CB -0.260 62.946 63.200 0.011 0.000 0.786 37 S HN 0.794 nan 8.310 nan 0.000 0.492 38 S N -0.097 115.614 115.700 0.018 0.000 2.572 38 S HA 0.501 4.971 4.470 -0.000 0.000 0.228 38 S C 1.208 175.820 174.600 0.021 0.000 0.963 38 S CA 0.230 58.440 58.200 0.016 0.000 0.939 38 S CB 0.365 63.572 63.200 0.012 0.000 0.804 38 S HN 0.681 nan 8.310 nan 0.000 0.480 39 G N 1.034 109.851 108.800 0.028 0.000 2.132 39 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 39 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 39 G C -0.340 174.581 174.900 0.035 0.000 0.989 39 G CA 0.022 45.141 45.100 0.032 0.000 0.676 39 G HN 0.578 nan 8.290 nan 0.000 0.522 40 D N 0.172 120.595 120.400 0.038 0.000 2.283 40 D HA 0.517 5.157 4.640 -0.000 0.000 0.248 40 D C 0.417 176.756 176.300 0.065 0.000 1.072 40 D CA -0.334 53.693 54.000 0.044 0.000 0.929 40 D CB 0.768 41.590 40.800 0.038 0.000 1.182 40 D HN 0.239 nan 8.370 nan 0.000 0.433 41 K N 1.601 122.042 120.400 0.069 0.000 2.183 41 K HA 0.402 4.722 4.320 -0.000 0.000 0.274 41 K C -1.212 175.458 176.600 0.116 0.000 1.009 41 K CA -0.722 55.622 56.287 0.095 0.000 0.888 41 K CB 0.936 33.478 32.500 0.071 0.000 1.078 41 K HN 0.159 nan 8.250 nan 0.000 0.459 42 V N 3.853 123.877 119.914 0.184 0.000 2.383 42 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 42 V C -0.228 176.020 176.094 0.256 0.000 1.036 42 V CA -0.486 61.940 62.300 0.211 0.000 0.889 42 V CB 1.430 33.390 31.823 0.229 0.000 0.985 42 V HN 0.814 nan 8.190 nan 0.000 0.459 43 T N 7.081 121.745 114.554 0.182 0.000 2.786 43 T HA 0.662 5.012 4.350 -0.000 0.000 0.283 43 T C -0.483 174.319 174.700 0.170 0.000 0.992 43 T CA -0.258 61.935 62.100 0.156 0.000 0.954 43 T CB 0.712 69.635 68.868 0.092 0.000 0.934 43 T HN 0.420 nan 8.240 nan 0.000 0.440 44 L N 3.691 125.044 121.223 0.217 0.000 2.442 44 L HA 0.467 4.807 4.340 -0.000 0.000 0.261 44 L C 0.269 177.261 176.870 0.204 0.000 1.000 44 L CA -1.070 53.901 54.840 0.219 0.000 0.882 44 L CB 1.565 43.806 42.059 0.303 0.000 1.207 44 L HN 0.378 nan 8.230 nan 0.000 0.443 45 V N 4.449 124.441 119.914 0.129 0.000 2.584 45 V HA 0.206 4.325 4.120 -0.000 0.000 0.303 45 V C 1.381 177.552 176.094 0.129 0.000 1.035 45 V CA 2.080 64.441 62.300 0.102 0.000 1.172 45 V CB 0.505 32.368 31.823 0.067 0.000 0.896 45 V HN 1.045 nan 8.190 nan 0.000 0.486 46 G N 5.374 114.243 108.800 0.116 0.000 2.383 46 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.229 46 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.229 46 G C 0.619 175.637 174.900 0.197 0.000 1.089 46 G CA 0.943 46.120 45.100 0.128 0.000 0.640 46 G HN 1.079 nan 8.290 nan 0.000 0.510 47 F N 2.050 122.067 119.950 0.111 0.000 2.104 47 F HA 0.473 5.000 4.527 -0.000 0.000 0.288 47 F C 1.566 177.551 175.800 0.309 0.000 1.107 47 F CA 2.863 60.983 58.000 0.200 0.000 1.208 47 F CB 0.309 39.409 39.000 0.166 0.000 1.033 47 F HN 1.055 nan 8.300 nan 0.000 0.478 48 G N -0.706 108.240 108.800 0.243 0.000 2.341 48 G HA2 0.377 4.336 3.960 -0.000 0.000 0.293 48 G HA3 0.377 4.336 3.960 -0.000 0.000 0.293 48 G C -1.740 173.136 174.900 -0.041 0.000 1.298 48 G CA -0.349 44.642 45.100 -0.183 0.000 0.868 48 G HN 0.650 nan 8.290 nan 0.000 0.540 49 S N -1.169 114.310 115.700 -0.369 0.000 2.568 49 S HA 0.884 5.354 4.470 -0.000 0.000 0.293 49 S C -1.341 173.124 174.600 -0.227 0.000 1.089 49 S CA -0.791 57.342 58.200 -0.112 0.000 0.945 49 S CB 2.015 65.172 63.200 -0.073 0.000 1.077 49 S HN 0.812 nan 8.310 nan 0.000 0.485 50 F N 0.979 121.035 119.950 0.176 0.000 2.520 50 F HA 0.675 5.201 4.527 -0.000 0.000 0.322 50 F C 0.341 176.204 175.800 0.105 0.000 1.103 50 F CA -0.362 57.757 58.000 0.198 0.000 0.926 50 F CB 2.165 41.302 39.000 0.229 0.000 1.154 50 F HN 0.936 nan 8.300 nan 0.000 0.453 51 E N -0.131 120.220 120.200 0.253 0.000 2.445 51 E HA 0.493 4.843 4.350 -0.000 0.000 0.279 51 E C -1.662 175.014 176.600 0.126 0.000 1.018 51 E CA -1.217 55.275 56.400 0.154 0.000 0.816 51 E CB 1.819 31.571 29.700 0.088 0.000 1.356 51 E HN 0.316 nan 8.360 nan 0.000 0.462 52 S N -0.081 115.672 115.700 0.088 0.000 2.537 52 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 52 S C -0.598 174.031 174.600 0.049 0.000 1.272 52 S CA -0.575 57.666 58.200 0.068 0.000 1.050 52 S CB 0.270 63.502 63.200 0.053 0.000 0.961 52 S HN 0.387 nan 8.310 nan 0.000 0.496 53 R N 2.755 123.281 120.500 0.043 0.000 2.494 53 R HA 0.331 4.670 4.340 -0.000 0.000 0.305 53 R C -0.669 175.646 176.300 0.024 0.000 0.959 53 R CA -0.902 55.216 56.100 0.029 0.000 0.864 53 R CB 1.174 31.488 30.300 0.025 0.000 1.159 53 R HN 0.612 nan 8.270 nan 0.000 0.446 54 E N 2.899 123.110 120.200 0.018 0.000 2.373 54 E HA 0.111 4.461 4.350 -0.000 0.000 0.267 54 E C -0.160 176.447 176.600 0.012 0.000 1.032 54 E CA 0.087 56.496 56.400 0.015 0.000 0.889 54 E CB 0.906 30.613 29.700 0.011 0.000 0.984 54 E HN 0.172 nan 8.360 nan 0.000 0.425 55 R N 2.578 123.085 120.500 0.012 0.000 2.409 55 R HA 0.280 4.619 4.340 -0.000 0.000 0.313 55 R C 0.112 176.417 176.300 0.008 0.000 0.953 55 R CA -0.633 55.472 56.100 0.010 0.000 0.849 55 R CB 1.553 31.860 30.300 0.011 0.000 1.171 55 R HN 0.338 nan 8.270 nan 0.000 0.458 56 K N 1.130 121.533 120.400 0.006 0.000 2.276 56 K HA 0.229 4.549 4.320 -0.000 0.000 0.259 56 K C 0.375 176.978 176.600 0.005 0.000 1.001 56 K CA -0.044 56.245 56.287 0.005 0.000 0.927 56 K CB 0.610 33.111 32.500 0.003 0.000 0.969 56 K HN 0.628 nan 8.250 nan 0.000 0.490 57 A N 2.480 125.303 122.820 0.004 0.000 2.520 57 A HA 0.076 4.396 4.320 -0.000 0.000 0.235 57 A C 0.043 177.629 177.584 0.003 0.000 1.065 57 A CA 0.341 52.380 52.037 0.004 0.000 0.764 57 A CB 0.087 19.090 19.000 0.004 0.000 1.002 57 A HN 0.869 nan 8.150 nan 0.000 0.502 58 R N 1.081 121.582 120.500 0.003 0.000 2.764 58 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 58 R C -1.330 174.972 176.300 0.002 0.000 1.014 58 R CA -0.862 55.240 56.100 0.002 0.000 0.904 58 R CB 1.199 31.500 30.300 0.002 0.000 1.236 58 R HN 0.651 nan 8.270 nan 0.000 0.466 59 E N 0.083 120.284 120.200 0.002 0.000 2.283 59 E HA 0.384 4.733 4.350 -0.000 0.000 0.278 59 E C -0.302 176.299 176.600 0.002 0.000 1.027 59 E CA -0.427 55.974 56.400 0.002 0.000 0.843 59 E CB 1.809 31.509 29.700 0.001 0.000 1.062 59 E HN 0.660 nan 8.360 nan 0.000 0.401 60 G N 2.084 110.885 108.800 0.002 0.000 3.175 60 G HA2 0.607 4.567 3.960 -0.000 0.000 0.255 60 G HA3 0.607 4.567 3.960 -0.000 0.000 0.255 60 G C -1.020 173.881 174.900 0.002 0.000 1.352 60 G CA -0.575 44.526 45.100 0.002 0.000 1.037 60 G HN 0.404 nan 8.290 nan 0.000 0.556 61 R N -0.083 120.418 120.500 0.002 0.000 2.584 61 R HA 0.224 4.564 4.340 -0.000 0.000 0.276 61 R C -1.296 175.005 176.300 0.002 0.000 1.046 61 R CA -0.770 55.330 56.100 0.001 0.000 0.906 61 R CB 1.613 31.914 30.300 0.001 0.000 1.215 61 R HN 0.538 nan 8.270 nan 0.000 0.449 62 N N 4.859 123.560 118.700 0.002 0.000 2.431 62 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 62 N C -1.803 173.708 175.510 0.001 0.000 1.184 62 N CA -1.254 51.797 53.050 0.002 0.000 0.943 62 N CB 1.466 39.954 38.487 0.002 0.000 1.080 62 N HN 0.414 nan 8.380 nan 0.000 0.477 63 P HA -0.043 nan 4.420 nan 0.000 0.225 63 P C 0.701 178.002 177.300 0.001 0.000 1.156 63 P CA 0.939 64.040 63.100 0.001 0.000 0.787 63 P CB 0.549 32.249 31.700 0.002 0.000 0.802 64 K N -0.346 120.055 120.400 0.001 0.000 2.128 64 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 64 K C 1.971 178.571 176.600 0.001 0.000 1.050 64 K CA 1.899 58.187 56.287 0.001 0.000 0.966 64 K CB -1.297 31.204 32.500 0.001 0.000 0.759 64 K HN 0.278 nan 8.250 nan 0.000 0.454 65 T N -2.053 112.501 114.554 0.001 0.000 3.022 65 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 65 T C 0.877 175.577 174.700 0.001 0.000 1.060 65 T CA 0.330 62.430 62.100 0.001 0.000 1.013 65 T CB -0.127 68.742 68.868 0.001 0.000 0.982 65 T HN 0.333 nan 8.240 nan 0.000 0.508 66 N N 0.689 119.389 118.700 0.001 0.000 2.900 66 N HA -0.220 4.520 4.740 -0.000 0.000 0.240 66 N C -0.259 175.251 175.510 0.001 0.000 0.953 66 N CA 0.865 53.915 53.050 0.001 0.000 0.950 66 N CB -1.158 37.329 38.487 0.001 0.000 1.102 66 N HN 0.837 nan 8.380 nan 0.000 0.593 67 E N 1.768 121.969 120.200 0.001 0.000 2.344 67 E HA 0.100 4.450 4.350 -0.000 0.000 0.270 67 E C -0.031 176.570 176.600 0.001 0.000 1.021 67 E CA -0.290 56.111 56.400 0.001 0.000 0.887 67 E CB 0.658 30.359 29.700 0.001 0.000 0.997 67 E HN 0.130 nan 8.360 nan 0.000 0.429 68 K N 4.111 124.512 120.400 0.001 0.000 2.295 68 K HA 0.178 4.497 4.320 -0.000 0.000 0.270 68 K C -0.250 176.351 176.600 0.001 0.000 1.011 68 K CA 0.240 56.528 56.287 0.001 0.000 0.953 68 K CB 0.488 32.989 32.500 0.001 0.000 0.956 68 K HN 0.575 nan 8.250 nan 0.000 0.477 69 M N 0.246 119.847 119.600 0.002 0.000 2.683 69 M HA 0.439 4.919 4.480 -0.000 0.000 0.274 69 M C -1.399 174.902 176.300 0.002 0.000 1.272 69 M CA -0.876 54.425 55.300 0.002 0.000 0.833 69 M CB 2.026 34.628 32.600 0.002 0.000 1.708 69 M HN 0.509 nan 8.290 nan 0.000 0.463 70 E N 1.707 121.908 120.200 0.002 0.000 2.129 70 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 70 E C -1.569 175.033 176.600 0.003 0.000 0.900 70 E CA -0.633 55.768 56.400 0.003 0.000 0.755 70 E CB 1.260 30.962 29.700 0.003 0.000 1.117 70 E HN 0.703 nan 8.360 nan 0.000 0.410 71 I N 7.782 128.354 120.570 0.003 0.000 2.421 71 I HA 0.195 4.364 4.170 -0.000 0.000 0.291 71 I C -1.791 174.329 176.117 0.005 0.000 1.089 71 I CA -1.871 59.431 61.300 0.004 0.000 1.354 71 I CB 0.349 38.352 38.000 0.005 0.000 1.413 71 I HN 0.428 nan 8.210 nan 0.000 0.513 72 P HA 0.080 nan 4.420 nan 0.000 0.272 72 P C -0.333 176.970 177.300 0.006 0.000 1.240 72 P CA -0.415 62.688 63.100 0.005 0.000 0.791 72 P CB 0.607 32.310 31.700 0.005 0.000 0.978 73 A N 1.128 123.952 122.820 0.006 0.000 2.520 73 A HA 0.392 4.712 4.320 -0.000 0.000 0.235 73 A C 0.649 178.238 177.584 0.009 0.000 1.065 73 A CA 0.834 52.875 52.037 0.007 0.000 0.764 73 A CB -0.649 18.355 19.000 0.007 0.000 1.002 73 A HN 0.647 nan 8.150 nan 0.000 0.502 74 T N 0.788 115.348 114.554 0.010 0.000 2.681 74 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 74 T C -0.924 173.785 174.700 0.015 0.000 1.157 74 T CA -0.751 61.357 62.100 0.013 0.000 1.025 74 T CB 0.895 69.771 68.868 0.013 0.000 1.441 74 T HN 0.779 nan 8.240 nan 0.000 0.504 75 R N 0.456 120.967 120.500 0.019 0.000 2.750 75 R HA 0.772 5.112 4.340 -0.000 0.000 0.281 75 R C -1.148 175.169 176.300 0.029 0.000 0.972 75 R CA -0.938 55.176 56.100 0.024 0.000 0.912 75 R CB 2.136 32.450 30.300 0.025 0.000 1.187 75 R HN 0.547 nan 8.270 nan 0.000 0.464 76 V N -1.185 118.750 119.914 0.036 0.000 2.876 76 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 76 V C -2.661 173.471 176.094 0.063 0.000 1.085 76 V CA -2.816 59.511 62.300 0.044 0.000 0.945 76 V CB 2.047 33.894 31.823 0.040 0.000 1.017 76 V HN 0.623 nan 8.190 nan 0.000 0.428 77 P HA 0.567 nan 4.420 nan 0.000 0.275 77 P C -0.623 176.761 177.300 0.139 0.000 1.227 77 P CA 0.148 63.322 63.100 0.124 0.000 0.781 77 P CB 1.427 33.210 31.700 0.137 0.000 0.906 78 A N 2.838 125.758 122.820 0.167 0.000 2.449 78 A HA 0.675 4.995 4.320 -0.000 0.000 0.302 78 A C -1.670 176.009 177.584 0.159 0.000 1.048 78 A CA -0.554 51.562 52.037 0.132 0.000 0.708 78 A CB 1.098 20.134 19.000 0.060 0.000 1.274 78 A HN 0.457 nan 8.150 nan 0.000 0.410 79 F N 1.828 121.723 119.950 -0.091 0.000 2.495 79 F HA 0.706 5.233 4.527 -0.000 0.000 0.327 79 F C -0.198 175.446 175.800 -0.260 0.000 1.103 79 F CA -0.412 57.404 58.000 -0.307 0.000 0.949 79 F CB 2.210 40.983 39.000 -0.378 0.000 1.142 79 F HN 0.369 nan 8.300 nan 0.000 0.457 80 S N 4.831 119.894 115.700 -1.063 0.000 2.659 80 S HA 0.732 5.202 4.470 -0.000 0.000 0.312 80 S C -0.420 173.450 174.600 -1.217 0.000 1.114 80 S CA -0.675 57.012 58.200 -0.855 0.000 1.063 80 S CB 1.232 64.166 63.200 -0.444 0.000 0.996 80 S HN 0.924 nan 8.310 nan 0.000 0.478 81 A N 2.774 124.965 122.820 -1.049 0.000 2.462 81 A HA 0.636 4.956 4.320 -0.000 0.000 0.243 81 A C 0.901 178.242 177.584 -0.405 0.000 1.076 81 A CA -0.073 51.495 52.037 -0.783 0.000 0.773 81 A CB -0.127 18.534 19.000 -0.565 0.000 1.010 81 A HN 0.864 nan 8.150 nan 0.000 0.493 82 G N 0.236 108.907 108.800 -0.214 0.000 2.580 82 G HA2 0.346 4.306 3.960 -0.000 0.000 0.278 82 G HA3 0.346 4.306 3.960 -0.000 0.000 0.278 82 G C 0.790 175.681 174.900 -0.016 0.000 1.212 82 G CA -0.021 45.031 45.100 -0.080 0.000 0.939 82 G HN 0.910 nan 8.290 nan 0.000 0.513 83 K N -0.415 119.983 120.400 -0.003 0.000 2.097 83 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 83 K C 2.314 178.942 176.600 0.046 0.000 1.049 83 K CA 1.213 57.504 56.287 0.007 0.000 0.933 83 K CB -0.241 32.260 32.500 0.003 0.000 0.717 83 K HN 0.331 nan 8.250 nan 0.000 0.442 84 L N 0.182 121.451 121.223 0.077 0.000 2.056 84 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 84 L C 2.027 178.995 176.870 0.163 0.000 1.078 84 L CA 1.408 56.305 54.840 0.096 0.000 0.749 84 L CB -0.568 41.543 42.059 0.087 0.000 0.901 84 L HN 0.168 nan 8.230 nan 0.000 0.433 85 F N 0.979 120.921 119.950 -0.013 0.000 2.075 85 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 85 F C 2.631 178.408 175.800 -0.037 0.000 1.113 85 F CA 1.739 59.718 58.000 -0.035 0.000 1.218 85 F CB -0.653 38.268 39.000 -0.131 0.000 0.984 85 F HN 0.081 nan 8.300 nan 0.000 0.472 86 R N 0.122 120.683 120.500 0.101 0.000 2.117 86 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 86 R C 2.024 178.342 176.300 0.031 0.000 1.143 86 R CA 1.894 57.983 56.100 -0.017 0.000 0.968 86 R CB -0.470 29.790 30.300 -0.066 0.000 0.863 86 R HN 0.437 nan 8.270 nan 0.000 0.444 87 E N -0.118 120.117 120.200 0.058 0.000 2.299 87 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 87 E C 1.682 178.320 176.600 0.064 0.000 0.998 87 E CA 0.349 56.777 56.400 0.046 0.000 0.851 87 E CB 0.287 30.009 29.700 0.035 0.000 0.795 87 E HN 0.103 nan 8.360 nan 0.000 0.492 88 K N 0.538 121.000 120.400 0.103 0.000 2.116 88 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 88 K C 2.121 178.784 176.600 0.105 0.000 1.052 88 K CA 0.552 56.900 56.287 0.101 0.000 0.952 88 K CB -0.380 32.188 32.500 0.113 0.000 0.729 88 K HN 0.023 nan 8.250 nan 0.000 0.446 89 V N 0.939 120.934 119.914 0.135 0.000 2.453 89 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 89 V C 1.020 177.139 176.094 0.042 0.000 1.048 89 V CA 1.448 63.804 62.300 0.094 0.000 1.049 89 V CB -0.388 31.476 31.823 0.068 0.000 0.672 89 V HN 0.242 nan 8.190 nan 0.000 0.457 90 A N 0.357 123.195 122.820 0.030 0.000 2.893 90 A HA 0.634 4.954 4.320 -0.000 0.000 0.333 90 A C -2.827 174.767 177.584 0.016 0.000 1.152 90 A CA -1.294 50.751 52.037 0.014 0.000 0.782 90 A CB 0.270 19.268 19.000 -0.005 0.000 1.108 90 A HN 0.222 nan 8.150 nan 0.000 0.469 91 P HA 0.196 nan 4.420 nan 0.000 0.260 91 P C -2.302 175.005 177.300 0.011 0.000 1.185 91 P CA -0.119 62.992 63.100 0.019 0.000 0.763 91 P CB -0.191 31.521 31.700 0.019 0.000 0.776 92 P HA -0.028 nan 4.420 nan 0.000 0.263 92 P C 0.656 177.958 177.300 0.004 0.000 1.175 92 P CA 0.326 63.428 63.100 0.004 0.000 0.761 92 P CB 0.670 32.372 31.700 0.005 0.000 0.794 93 K N 2.043 122.444 120.400 0.001 0.000 2.344 93 K HA 0.388 4.707 4.320 -0.000 0.000 0.200 93 K C 0.486 177.086 176.600 -0.001 0.000 1.132 93 K CA 0.352 56.639 56.287 0.001 0.000 0.935 93 K CB 0.466 32.966 32.500 -0.000 0.000 1.089 93 K HN 0.513 nan 8.250 nan 0.000 0.496 94 A N 0.000 122.819 122.820 -0.002 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 94 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486