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 1f5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.666 177.584 0.136 0.000 1.274 1 A CA 0.000 52.109 52.037 0.120 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 H N -0.995 118.088 119.070 0.022 0.000 2.496 2 H HA 0.751 5.300 4.556 -0.011 0.000 0.342 2 H C -0.424 174.939 175.328 0.058 0.000 1.170 2 H CA -0.181 55.896 56.048 0.049 0.000 1.274 2 H CB 1.699 31.482 29.762 0.036 0.000 1.538 2 H HN 0.515 nan 8.280 nan 0.000 0.542 3 V N 2.167 122.187 119.914 0.177 0.000 2.760 3 V HA 0.233 4.347 4.120 -0.010 0.000 0.309 3 V C -0.647 175.589 176.094 0.237 0.000 1.077 3 V CA -0.935 61.475 62.300 0.183 0.000 0.910 3 V CB 2.128 34.054 31.823 0.171 0.000 1.008 3 V HN 0.471 nan 8.190 nan 0.000 0.424 4 V N 3.978 124.026 119.914 0.224 0.000 2.461 4 V HA 0.517 4.631 4.120 -0.010 0.000 0.275 4 V C 0.774 177.019 176.094 0.253 0.000 1.047 4 V CA 0.051 62.482 62.300 0.219 0.000 0.955 4 V CB 1.347 33.213 31.823 0.073 0.000 0.988 4 V HN 1.115 nan 8.190 nan 0.000 0.471 5 T N -0.153 114.456 114.554 0.091 0.000 2.864 5 T HA 0.302 4.645 4.350 -0.010 0.000 0.276 5 T C 0.939 175.239 174.700 -0.667 0.000 1.006 5 T CA -0.004 61.775 62.100 -0.536 0.000 0.970 5 T CB 0.937 69.623 68.868 -0.304 0.000 1.420 5 T HN 0.528 nan 8.240 nan 0.000 0.601 6 D N 0.417 120.118 120.400 -1.166 0.000 2.157 6 D HA -0.232 4.402 4.640 -0.010 0.000 0.191 6 D C 1.843 178.121 176.300 -0.036 0.000 1.004 6 D CA 1.753 55.495 54.000 -0.430 0.000 0.854 6 D CB -0.280 40.461 40.800 -0.099 0.000 0.936 6 D HN 0.570 nan 8.370 nan 0.000 0.446 7 N N -0.754 117.970 118.700 0.040 0.000 2.519 7 N HA -0.125 4.609 4.740 -0.010 0.000 0.186 7 N C 1.445 177.056 175.510 0.168 0.000 1.062 7 N CA 0.552 53.680 53.050 0.129 0.000 0.910 7 N CB -0.426 38.147 38.487 0.144 0.000 0.958 7 N HN 0.384 nan 8.380 nan 0.000 0.445 8 C N -0.079 119.353 119.300 0.220 0.000 2.450 8 C HA 0.177 4.631 4.460 -0.010 0.000 0.279 8 C C 0.991 176.142 174.990 0.268 0.000 1.335 8 C CA -0.472 58.715 59.018 0.281 0.000 1.749 8 C CB -1.073 26.908 27.740 0.402 0.000 1.963 8 C HN 0.305 nan 8.230 nan 0.000 0.501 9 I N 2.378 123.100 120.570 0.254 0.000 2.741 9 I HA -0.001 4.162 4.170 -0.010 0.000 0.288 9 I C 1.151 177.234 176.117 -0.056 0.000 1.192 9 I CA 0.889 62.245 61.300 0.092 0.000 1.426 9 I CB 0.138 38.108 38.000 -0.050 0.000 1.367 9 I HN 0.451 nan 8.210 nan 0.000 0.563 10 K N 2.309 122.616 120.400 -0.156 0.000 3.500 10 K HA -0.214 4.100 4.320 -0.010 0.000 0.313 10 K C 0.602 177.071 176.600 -0.217 0.000 1.338 10 K CA 0.907 56.983 56.287 -0.351 0.000 0.963 10 K CB -1.558 30.404 32.500 -0.896 0.000 1.267 10 K HN 0.790 nan 8.250 nan 0.000 0.448 11 C N -0.039 119.164 119.300 -0.162 0.000 2.463 11 C HA 0.121 4.575 4.460 -0.010 0.000 0.322 11 C C 0.951 175.681 174.990 -0.433 0.000 1.556 11 C CA 0.220 59.030 59.018 -0.348 0.000 2.225 11 C CB 0.114 27.672 27.740 -0.302 0.000 1.995 11 C HN 0.566 nan 8.230 nan 0.000 0.678 12 K N 0.385 120.651 120.400 -0.222 0.000 3.730 12 K HA -0.244 4.070 4.320 -0.010 0.000 0.276 12 K C -0.036 176.465 176.600 -0.164 0.000 0.904 12 K CA 0.118 56.326 56.287 -0.132 0.000 0.741 12 K CB -1.091 31.351 32.500 -0.096 0.000 1.542 12 K HN 0.685 nan 8.250 nan 0.000 0.446 13 Y N 0.186 120.469 120.300 -0.027 0.000 2.224 13 Y HA -0.213 4.331 4.550 -0.010 0.000 0.289 13 Y C 2.183 178.034 175.900 -0.081 0.000 1.146 13 Y CA 1.848 59.922 58.100 -0.043 0.000 1.182 13 Y CB -0.073 38.365 38.460 -0.037 0.000 0.983 13 Y HN 0.745 nan 8.280 nan 0.000 0.524 14 T N -4.196 110.373 114.554 0.026 0.000 6.157 14 T HA -0.275 4.068 4.350 -0.010 0.000 0.281 14 T C 0.626 175.248 174.700 -0.129 0.000 2.039 14 T CA 0.942 62.980 62.100 -0.104 0.000 3.312 14 T CB -2.032 66.776 68.868 -0.100 0.000 1.589 14 T HN 0.427 nan 8.240 nan 0.000 1.129 15 D N 0.717 121.074 120.400 -0.073 0.000 2.264 15 D HA -0.012 4.622 4.640 -0.010 0.000 0.208 15 D C 2.518 178.722 176.300 -0.160 0.000 0.966 15 D CA 1.389 55.331 54.000 -0.096 0.000 0.864 15 D CB -0.496 40.257 40.800 -0.078 0.000 0.933 15 D HN 0.978 nan 8.370 nan 0.000 0.499 16 C N 0.360 119.509 119.300 -0.252 0.000 2.435 16 C HA -0.043 4.411 4.460 -0.010 0.000 0.279 16 C C 2.840 177.543 174.990 -0.477 0.000 1.321 16 C CA 0.484 59.286 59.018 -0.359 0.000 1.752 16 C CB -1.444 25.983 27.740 -0.522 0.000 1.959 16 C HN 0.245 nan 8.230 nan 0.000 0.500 17 V N -0.347 119.230 119.914 -0.562 0.000 2.626 17 V HA -0.093 4.020 4.120 -0.010 0.000 0.252 17 V C 2.491 178.510 176.094 -0.125 0.000 1.067 17 V CA 2.163 64.242 62.300 -0.368 0.000 1.081 17 V CB -0.887 30.760 31.823 -0.294 0.000 0.686 17 V HN 0.461 nan 8.190 nan 0.000 0.468 18 E N 1.344 121.474 120.200 -0.116 0.000 2.204 18 E HA -0.094 4.250 4.350 -0.010 0.000 0.194 18 E C 2.213 178.794 176.600 -0.032 0.000 0.989 18 E CA 1.855 58.217 56.400 -0.062 0.000 0.824 18 E CB -0.147 29.517 29.700 -0.061 0.000 0.756 18 E HN 0.815 nan 8.360 nan 0.000 0.477 19 V N -1.871 118.028 119.914 -0.025 0.000 3.647 19 V HA 0.199 4.312 4.120 -0.010 0.000 0.279 19 V C 1.096 177.210 176.094 0.033 0.000 1.314 19 V CA -0.489 61.810 62.300 -0.002 0.000 1.125 19 V CB -0.480 31.337 31.823 -0.010 0.000 0.907 19 V HN 0.072 nan 8.190 nan 0.000 0.434 20 C N 4.955 124.304 119.300 0.082 0.000 2.619 20 C HA 0.413 4.867 4.460 -0.010 0.000 0.389 20 C C 0.414 175.442 174.990 0.063 0.000 1.314 20 C CA -0.668 58.428 59.018 0.130 0.000 1.678 20 C CB 0.524 28.448 27.740 0.306 0.000 2.398 20 C HN 0.574 nan 8.230 nan 0.000 0.582 21 P HA -0.082 nan 4.420 nan 0.000 0.221 21 P C 0.822 178.129 177.300 0.012 0.000 1.150 21 P CA 1.668 64.777 63.100 0.015 0.000 0.800 21 P CB -0.091 31.611 31.700 0.004 0.000 0.787 22 V N -4.755 115.168 119.914 0.014 0.000 3.319 22 V HA 0.297 4.410 4.120 -0.010 0.000 0.317 22 V C -0.304 175.798 176.094 0.013 0.000 1.411 22 V CA -0.364 61.940 62.300 0.007 0.000 1.112 22 V CB -1.197 30.622 31.823 -0.006 0.000 1.031 22 V HN -0.116 nan 8.190 nan 0.000 0.448 23 D N 1.481 121.902 120.400 0.035 0.000 2.802 23 D HA -0.205 4.429 4.640 -0.010 0.000 0.229 23 D C 0.803 177.104 176.300 0.001 0.000 1.203 23 D CA 1.322 55.343 54.000 0.035 0.000 0.712 23 D CB -1.230 39.568 40.800 -0.004 0.000 0.973 23 D HN 0.961 nan 8.370 nan 0.000 0.407 24 C N -1.135 118.171 119.300 0.009 0.000 2.563 24 C HA 0.508 4.962 4.460 -0.010 0.000 0.307 24 C C 0.532 175.513 174.990 -0.015 0.000 1.371 24 C CA -1.088 57.955 59.018 0.042 0.000 1.772 24 C CB -1.376 26.370 27.740 0.010 0.000 2.283 24 C HN 0.152 nan 8.230 nan 0.000 0.570 25 F N 1.273 121.178 119.950 -0.075 0.000 2.404 25 F HA 0.615 5.136 4.527 -0.010 0.000 0.339 25 F C 0.004 175.623 175.800 -0.301 0.000 1.105 25 F CA -0.308 57.671 58.000 -0.035 0.000 1.087 25 F CB 0.851 39.816 39.000 -0.058 0.000 1.143 25 F HN 0.155 nan 8.300 nan 0.000 0.491 26 Y N 0.913 121.389 120.300 0.294 0.000 2.409 26 Y HA 0.314 4.861 4.550 -0.004 0.000 0.343 26 Y C -0.188 175.892 175.900 0.301 0.000 0.973 26 Y CA -1.276 56.994 58.100 0.284 0.000 1.064 26 Y CB 1.671 40.315 38.460 0.306 0.000 1.207 26 Y HN 0.496 nan 8.280 nan 0.000 0.452 27 E N 1.887 122.216 120.200 0.215 0.000 2.197 27 E HA 0.621 4.965 4.350 -0.010 0.000 0.281 27 E C -0.371 175.840 176.600 -0.647 0.000 0.995 27 E CA -0.538 55.809 56.400 -0.089 0.000 0.808 27 E CB 1.001 30.627 29.700 -0.122 0.000 1.093 27 E HN 0.884 nan 8.360 nan 0.000 0.394 28 G N 3.602 111.708 108.800 -1.157 0.000 2.597 28 G HA2 0.333 4.286 3.960 -0.010 0.000 0.317 28 G HA3 0.333 4.286 3.960 -0.010 0.000 0.317 28 G C -2.053 172.394 174.900 -0.754 0.000 1.230 28 G CA -1.488 42.409 45.100 -2.005 0.000 0.996 28 G HN 0.431 nan 8.290 nan 0.000 0.490 29 P HA -0.076 nan 4.420 nan 0.000 0.216 29 P C 0.690 177.895 177.300 -0.158 0.000 1.150 29 P CA 1.503 64.463 63.100 -0.232 0.000 0.843 29 P CB 0.237 31.858 31.700 -0.132 0.000 0.787 30 N N -3.196 115.446 118.700 -0.097 0.000 2.475 30 N HA 0.182 4.916 4.740 -0.010 0.000 0.272 30 N C -0.781 174.812 175.510 0.138 0.000 1.482 30 N CA -0.502 52.526 53.050 -0.036 0.000 0.863 30 N CB -0.408 38.030 38.487 -0.082 0.000 1.400 30 N HN 0.003 nan 8.380 nan 0.000 0.489 31 F N 0.153 120.058 119.950 -0.076 0.000 2.744 31 F HA 0.578 5.097 4.527 -0.013 0.000 0.311 31 F C -2.169 173.705 175.800 0.123 0.000 1.144 31 F CA -1.022 57.030 58.000 0.087 0.000 0.938 31 F CB 1.110 40.276 39.000 0.277 0.000 1.292 31 F HN -0.101 nan 8.300 nan 0.000 0.444 32 L N 4.506 125.472 121.223 -0.429 0.000 2.354 32 L HA 0.888 5.221 4.340 -0.010 0.000 0.264 32 L C -0.939 175.687 176.870 -0.407 0.000 1.008 32 L CA -1.304 53.420 54.840 -0.194 0.000 0.819 32 L CB 2.038 44.075 42.059 -0.037 0.000 1.339 32 L HN 0.601 nan 8.230 nan 0.000 0.420 33 V N -0.658 119.309 119.914 0.088 0.000 3.040 33 V HA 0.620 4.734 4.120 -0.010 0.000 0.312 33 V C -0.631 175.556 176.094 0.156 0.000 1.115 33 V CA -0.768 61.573 62.300 0.068 0.000 0.998 33 V CB 2.474 34.362 31.823 0.108 0.000 1.042 33 V HN 0.570 nan 8.190 nan 0.000 0.433 34 I N 2.365 122.950 120.570 0.025 0.000 2.377 34 I HA 0.391 4.555 4.170 -0.010 0.000 0.293 34 I C -0.367 175.762 176.117 0.020 0.000 0.987 34 I CA -0.603 60.630 61.300 -0.112 0.000 1.185 34 I CB 1.351 39.216 38.000 -0.226 0.000 1.341 34 I HN 0.779 nan 8.210 nan 0.000 0.455 35 H N 9.023 128.096 119.070 0.005 0.000 2.944 35 H HA 0.164 4.712 4.556 -0.012 0.000 0.278 35 H C -1.739 173.568 175.328 -0.036 0.000 1.083 35 H CA -2.126 53.899 56.048 -0.039 0.000 1.479 35 H CB 1.304 31.052 29.762 -0.024 0.000 1.486 35 H HN 0.368 nan 8.280 nan 0.000 0.493 36 P HA -0.148 nan 4.420 nan 0.000 0.219 36 P C 0.607 178.005 177.300 0.162 0.000 1.146 36 P CA 1.041 64.208 63.100 0.112 0.000 0.808 36 P CB 0.645 32.363 31.700 0.029 0.000 0.779 37 D N -0.165 120.425 120.400 0.316 0.000 2.289 37 D HA -0.041 4.593 4.640 -0.010 0.000 0.207 37 D C 1.776 178.079 176.300 0.004 0.000 0.966 37 D CA 0.770 54.853 54.000 0.138 0.000 0.868 37 D CB 0.107 41.002 40.800 0.157 0.000 0.943 37 D HN 0.431 nan 8.370 nan 0.000 0.514 38 E N -0.068 120.109 120.200 -0.038 0.000 2.307 38 E HA 0.031 4.375 4.350 -0.010 0.000 0.195 38 E C 0.901 177.490 176.600 -0.019 0.000 0.975 38 E CA -0.177 56.172 56.400 -0.086 0.000 0.878 38 E CB 0.416 30.024 29.700 -0.154 0.000 0.845 38 E HN 0.036 nan 8.360 nan 0.000 0.488 39 C N 2.413 121.720 119.300 0.012 0.000 2.634 39 C HA 0.076 4.530 4.460 -0.010 0.000 0.418 39 C C 1.635 176.630 174.990 0.008 0.000 1.373 39 C CA -0.304 58.710 59.018 -0.007 0.000 1.756 39 C CB -0.692 27.050 27.740 0.003 0.000 2.589 39 C HN 0.488 nan 8.230 nan 0.000 0.602 40 I N 1.495 122.061 120.570 -0.006 0.000 3.941 40 I HA 0.310 4.474 4.170 -0.010 0.000 0.335 40 I C 0.321 176.446 176.117 0.014 0.000 1.402 40 I CA 0.037 61.340 61.300 0.005 0.000 1.112 40 I CB -0.463 37.535 38.000 -0.004 0.000 1.043 40 I HN 0.562 nan 8.210 nan 0.000 0.395 41 D N 1.937 122.348 120.400 0.019 0.000 2.708 41 D HA -0.209 4.425 4.640 -0.010 0.000 0.236 41 D C 1.500 177.778 176.300 -0.037 0.000 1.146 41 D CA 1.163 55.193 54.000 0.049 0.000 0.662 41 D CB -1.194 39.710 40.800 0.172 0.000 1.059 41 D HN 0.821 nan 8.370 nan 0.000 0.428 42 C N -1.684 117.555 119.300 -0.103 0.000 2.456 42 C HA 0.467 4.920 4.460 -0.010 0.000 0.279 42 C C 2.092 177.012 174.990 -0.116 0.000 1.427 42 C CA 0.841 59.813 59.018 -0.076 0.000 1.778 42 C CB -0.450 27.256 27.740 -0.057 0.000 1.842 42 C HN 0.985 nan 8.230 nan 0.000 0.531 43 A N 0.564 123.202 122.820 -0.303 0.000 3.132 43 A HA -0.257 4.057 4.320 -0.010 0.000 0.266 43 A C 1.252 178.754 177.584 -0.136 0.000 1.216 43 A CA 1.551 53.402 52.037 -0.310 0.000 0.985 43 A CB -2.239 16.751 19.000 -0.016 0.000 1.102 43 A HN 0.738 nan 8.150 nan 0.000 0.833 44 L N -0.621 120.541 121.223 -0.102 0.000 2.275 44 L HA -0.232 4.102 4.340 -0.010 0.000 0.215 44 L C 2.772 179.627 176.870 -0.024 0.000 1.119 44 L CA 1.679 56.493 54.840 -0.044 0.000 0.790 44 L CB -0.636 41.407 42.059 -0.028 0.000 0.919 44 L HN 1.009 nan 8.230 nan 0.000 0.443 45 C N -1.970 117.323 119.300 -0.011 0.000 2.464 45 C HA 0.011 4.465 4.460 -0.010 0.000 0.278 45 C C 2.207 177.214 174.990 0.029 0.000 1.375 45 C CA -0.361 58.686 59.018 0.048 0.000 1.761 45 C CB -0.769 27.102 27.740 0.218 0.000 1.944 45 C HN 0.481 nan 8.230 nan 0.000 0.509 46 E N 2.662 122.873 120.200 0.018 0.000 2.049 46 E HA -0.161 4.183 4.350 -0.010 0.000 0.198 46 E C -0.330 176.246 176.600 -0.040 0.000 1.007 46 E CA 1.915 58.317 56.400 0.004 0.000 0.809 46 E CB -1.120 28.597 29.700 0.028 0.000 0.749 46 E HN 0.611 nan 8.360 nan 0.000 0.450 47 P HA -0.083 nan 4.420 nan 0.000 0.233 47 P C 0.661 177.927 177.300 -0.057 0.000 1.167 47 P CA 0.993 64.065 63.100 -0.047 0.000 0.770 47 P CB 0.252 31.931 31.700 -0.035 0.000 0.837 48 E N -0.578 119.590 120.200 -0.053 0.000 2.371 48 E HA -0.024 4.320 4.350 -0.010 0.000 0.194 48 E C 0.691 177.238 176.600 -0.088 0.000 1.012 48 E CA 0.108 56.467 56.400 -0.069 0.000 0.860 48 E CB -0.774 28.889 29.700 -0.063 0.000 0.811 48 E HN 0.186 nan 8.360 nan 0.000 0.502 49 C N 3.024 122.280 119.300 -0.073 0.000 2.442 49 C HA 0.231 4.685 4.460 -0.010 0.000 0.362 49 C C -1.229 173.697 174.990 -0.107 0.000 1.242 49 C CA -1.781 57.199 59.018 -0.064 0.000 1.741 49 C CB 0.067 27.798 27.740 -0.015 0.000 2.378 49 C HN 0.071 nan 8.230 nan 0.000 0.549 50 P HA -0.052 nan 4.420 nan 0.000 0.220 50 P C 1.198 178.413 177.300 -0.142 0.000 1.148 50 P CA 1.524 64.419 63.100 -0.341 0.000 0.803 50 P CB 0.119 31.277 31.700 -0.903 0.000 0.782 51 A N -0.690 122.155 122.820 0.042 0.000 2.208 51 A HA -0.082 4.232 4.320 -0.010 0.000 0.209 51 A C 0.866 178.493 177.584 0.073 0.000 1.161 51 A CA 0.252 52.390 52.037 0.169 0.000 0.782 51 A CB -0.939 18.244 19.000 0.304 0.000 0.816 51 A HN 0.174 nan 8.150 nan 0.000 0.477 52 Q N -2.374 117.422 119.800 -0.007 0.000 2.434 52 Q HA -0.285 4.049 4.340 -0.010 0.000 0.299 52 Q C 0.907 176.836 176.000 -0.119 0.000 1.286 52 Q CA 0.313 56.062 55.803 -0.090 0.000 0.872 52 Q CB -1.943 26.754 28.738 -0.069 0.000 1.193 52 Q HN 0.824 nan 8.270 nan 0.000 0.466 53 A N -0.332 122.472 122.820 -0.028 0.000 2.267 53 A HA 0.247 4.560 4.320 -0.010 0.000 0.213 53 A C 0.746 178.366 177.584 0.060 0.000 1.192 53 A CA -0.005 52.075 52.037 0.071 0.000 0.851 53 A CB 0.502 19.587 19.000 0.141 0.000 0.881 53 A HN 0.407 nan 8.150 nan 0.000 0.494 54 I N 0.183 120.696 120.570 -0.095 0.000 2.353 54 I HA 0.457 4.620 4.170 -0.010 0.000 0.293 54 I C -0.889 175.094 176.117 -0.224 0.000 0.992 54 I CA -0.274 61.034 61.300 0.014 0.000 1.268 54 I CB 1.042 39.114 38.000 0.120 0.000 1.387 54 I HN 0.099 nan 8.210 nan 0.000 0.478 55 F N 2.365 122.361 119.950 0.078 0.000 2.613 55 F HA 0.368 4.888 4.527 -0.011 0.000 0.314 55 F C 0.393 176.049 175.800 -0.240 0.000 1.075 55 F CA -0.794 57.195 58.000 -0.019 0.000 0.945 55 F CB 1.872 40.857 39.000 -0.024 0.000 1.310 55 F HN 0.406 nan 8.300 nan 0.000 0.467 56 S N -0.172 115.376 115.700 -0.253 0.000 2.585 56 S HA 0.134 4.598 4.470 -0.010 0.000 0.273 56 S C 1.000 175.490 174.600 -0.184 0.000 1.339 56 S CA -0.429 57.369 58.200 -0.669 0.000 1.028 56 S CB 1.275 64.214 63.200 -0.434 0.000 0.906 56 S HN 0.868 nan 8.310 nan 0.000 0.528 57 E N 0.898 121.015 120.200 -0.139 0.000 2.070 57 E HA -0.254 4.090 4.350 -0.010 0.000 0.197 57 E C 0.742 177.325 176.600 -0.029 0.000 1.004 57 E CA 1.805 58.182 56.400 -0.038 0.000 0.805 57 E CB -0.211 29.480 29.700 -0.015 0.000 0.744 57 E HN 0.758 nan 8.360 nan 0.000 0.451 58 D N -0.012 120.370 120.400 -0.031 0.000 2.350 58 D HA -0.107 4.527 4.640 -0.010 0.000 0.216 58 D C 0.856 177.148 176.300 -0.014 0.000 0.968 58 D CA 0.813 54.803 54.000 -0.017 0.000 0.894 58 D CB 0.013 40.809 40.800 -0.007 0.000 0.909 58 D HN 0.376 nan 8.370 nan 0.000 0.520 59 E N -0.086 120.112 120.200 -0.003 0.000 2.498 59 E HA 0.090 4.433 4.350 -0.010 0.000 0.203 59 E C 0.001 176.533 176.600 -0.114 0.000 1.013 59 E CA -0.160 56.254 56.400 0.023 0.000 0.927 59 E CB 1.274 31.063 29.700 0.149 0.000 1.012 59 E HN -0.059 nan 8.360 nan 0.000 0.482 60 V N 4.006 123.825 119.914 -0.159 0.000 2.493 60 V HA 0.000 4.114 4.120 -0.010 0.000 0.292 60 V C -2.034 173.852 176.094 -0.347 0.000 1.016 60 V CA -0.993 61.093 62.300 -0.356 0.000 1.097 60 V CB 0.003 31.748 31.823 -0.130 0.000 0.947 60 V HN 0.045 nan 8.190 nan 0.000 0.479 61 P HA -0.043 nan 4.420 nan 0.000 0.266 61 P C 0.987 178.202 177.300 -0.142 0.000 1.186 61 P CA 0.088 63.014 63.100 -0.290 0.000 0.767 61 P CB 0.536 32.049 31.700 -0.312 0.000 0.820 62 E N 2.439 122.588 120.200 -0.084 0.000 2.118 62 E HA -0.249 4.095 4.350 -0.010 0.000 0.195 62 E C 0.749 177.335 176.600 -0.023 0.000 0.992 62 E CA 1.851 58.225 56.400 -0.044 0.000 0.804 62 E CB -0.329 29.353 29.700 -0.030 0.000 0.741 62 E HN 0.519 nan 8.360 nan 0.000 0.458 63 D N -1.200 119.190 120.400 -0.017 0.000 2.324 63 D HA -0.076 4.558 4.640 -0.010 0.000 0.235 63 D C 1.193 177.528 176.300 0.058 0.000 1.095 63 D CA 0.243 54.251 54.000 0.014 0.000 0.871 63 D CB -0.221 40.590 40.800 0.019 0.000 0.906 63 D HN 0.228 nan 8.370 nan 0.000 0.522 64 M N -0.347 119.290 119.600 0.061 0.000 2.511 64 M HA 0.128 4.602 4.480 -0.010 0.000 0.387 64 M C 0.890 177.318 176.300 0.214 0.000 1.112 64 M CA -0.345 55.085 55.300 0.216 0.000 0.921 64 M CB 1.065 33.745 32.600 0.135 0.000 1.501 64 M HN -0.185 nan 8.290 nan 0.000 0.538 65 Q N 1.083 120.930 119.800 0.078 0.000 2.234 65 Q HA -0.209 4.125 4.340 -0.010 0.000 0.206 65 Q C 1.710 177.738 176.000 0.047 0.000 0.980 65 Q CA 1.701 57.531 55.803 0.046 0.000 0.869 65 Q CB -0.105 28.636 28.738 0.005 0.000 0.912 65 Q HN 0.529 nan 8.270 nan 0.000 0.436 66 E N 0.354 120.556 120.200 0.003 0.000 2.160 66 E HA -0.169 4.175 4.350 -0.010 0.000 0.195 66 E C 1.430 177.943 176.600 -0.146 0.000 0.991 66 E CA 1.062 57.393 56.400 -0.115 0.000 0.810 66 E CB -0.422 29.140 29.700 -0.229 0.000 0.742 66 E HN 0.317 nan 8.360 nan 0.000 0.466 67 F N 0.164 120.124 119.950 0.016 0.000 2.333 67 F HA -0.029 4.493 4.527 -0.009 0.000 0.300 67 F C 2.024 177.862 175.800 0.064 0.000 1.083 67 F CA 0.869 58.911 58.000 0.070 0.000 1.395 67 F CB -0.201 38.876 39.000 0.128 0.000 1.056 67 F HN 0.066 nan 8.300 nan 0.000 0.529 68 I N -0.315 120.359 120.570 0.173 0.000 2.113 68 I HA -0.347 3.817 4.170 -0.010 0.000 0.238 68 I C 2.626 178.768 176.117 0.040 0.000 1.070 68 I CA 1.717 63.077 61.300 0.099 0.000 1.332 68 I CB -0.632 37.400 38.000 0.053 0.000 1.044 68 I HN 0.160 nan 8.210 nan 0.000 0.402 69 Q N 0.841 120.640 119.800 -0.002 0.000 2.124 69 Q HA -0.244 4.090 4.340 -0.010 0.000 0.202 69 Q C 2.321 178.283 176.000 -0.064 0.000 0.977 69 Q CA 1.534 57.310 55.803 -0.044 0.000 0.850 69 Q CB -0.069 28.632 28.738 -0.060 0.000 0.901 69 Q HN 0.385 nan 8.270 nan 0.000 0.429 70 L N 1.425 122.613 121.223 -0.059 0.000 2.083 70 L HA -0.186 4.147 4.340 -0.010 0.000 0.209 70 L C 1.794 178.648 176.870 -0.027 0.000 1.083 70 L CA 1.795 56.590 54.840 -0.075 0.000 0.752 70 L CB -0.656 41.331 42.059 -0.120 0.000 0.899 70 L HN 0.294 nan 8.230 nan 0.000 0.433 71 N N -0.669 118.069 118.700 0.063 0.000 2.120 71 N HA -0.180 4.554 4.740 -0.010 0.000 0.188 71 N C 1.757 177.203 175.510 -0.106 0.000 1.024 71 N CA 1.335 54.410 53.050 0.042 0.000 0.852 71 N CB -0.082 38.463 38.487 0.097 0.000 1.003 71 N HN 0.496 nan 8.380 nan 0.000 0.424 72 A N 1.541 124.288 122.820 -0.122 0.000 1.902 72 A HA -0.171 4.143 4.320 -0.010 0.000 0.217 72 A C 2.019 179.443 177.584 -0.267 0.000 1.181 72 A CA 1.394 53.302 52.037 -0.215 0.000 0.623 72 A CB -0.434 18.478 19.000 -0.146 0.000 0.818 72 A HN 0.329 nan 8.150 nan 0.000 0.443 73 E N -0.160 119.913 120.200 -0.213 0.000 2.028 73 E HA -0.097 4.247 4.350 -0.010 0.000 0.191 73 E C 1.907 178.319 176.600 -0.313 0.000 0.988 73 E CA 1.224 57.486 56.400 -0.230 0.000 0.799 73 E CB -0.273 29.313 29.700 -0.190 0.000 0.755 73 E HN 0.600 nan 8.360 nan 0.000 0.447 74 L N 0.472 121.460 121.223 -0.393 0.000 2.217 74 L HA -0.044 4.289 4.340 -0.010 0.000 0.211 74 L C 2.397 178.971 176.870 -0.493 0.000 1.107 74 L CA 0.521 54.963 54.840 -0.664 0.000 0.783 74 L CB -0.316 41.112 42.059 -1.053 0.000 0.919 74 L HN 0.140 nan 8.230 nan 0.000 0.442 75 A N -0.449 122.151 122.820 -0.367 0.000 2.121 75 A HA -0.130 4.184 4.320 -0.010 0.000 0.218 75 A C 2.071 179.340 177.584 -0.525 0.000 1.154 75 A CA 1.115 52.895 52.037 -0.429 0.000 0.679 75 A CB -0.183 18.492 19.000 -0.541 0.000 0.795 75 A HN 0.313 nan 8.150 nan 0.000 0.458 76 E N -0.560 119.412 120.200 -0.379 0.000 2.385 76 E HA -0.019 4.325 4.350 -0.010 0.000 0.194 76 E C 1.777 178.300 176.600 -0.130 0.000 1.013 76 E CA 1.344 57.598 56.400 -0.243 0.000 0.866 76 E CB 0.209 29.787 29.700 -0.203 0.000 0.832 76 E HN 0.663 nan 8.360 nan 0.000 0.500 77 V N -4.104 115.731 119.914 -0.132 0.000 3.612 77 V HA 0.269 4.383 4.120 -0.010 0.000 0.268 77 V C 0.462 176.685 176.094 0.215 0.000 1.365 77 V CA -0.461 61.834 62.300 -0.009 0.000 1.044 77 V CB 0.044 31.822 31.823 -0.076 0.000 0.820 77 V HN -0.065 nan 8.190 nan 0.000 0.444 78 W N 2.425 123.767 121.300 0.071 0.000 2.375 78 W HA 0.651 5.308 4.660 -0.005 0.000 0.336 78 W C -2.389 174.289 176.519 0.265 0.000 1.160 78 W CA -2.843 54.592 57.345 0.150 0.000 1.266 78 W CB 0.328 29.894 29.460 0.176 0.000 1.195 78 W HN 0.036 nan 8.180 nan 0.000 0.599 79 P HA -0.002 nan 4.420 nan 0.000 0.275 79 P C -0.205 177.238 177.300 0.237 0.000 1.228 79 P CA -0.208 63.065 63.100 0.287 0.000 0.786 79 P CB 0.943 32.721 31.700 0.130 0.000 0.927 80 N N 2.092 120.848 118.700 0.092 0.000 2.492 80 N HA 0.147 4.881 4.740 -0.010 0.000 0.260 80 N C -0.641 174.762 175.510 -0.177 0.000 1.215 80 N CA -0.278 52.569 53.050 -0.337 0.000 0.923 80 N CB 0.287 38.625 38.487 -0.249 0.000 1.092 80 N HN 0.415 nan 8.380 nan 0.000 0.448 81 I N 2.625 123.071 120.570 -0.207 0.000 2.478 81 I HA 0.167 4.331 4.170 -0.010 0.000 0.287 81 I C 0.540 176.605 176.117 -0.088 0.000 1.042 81 I CA -0.326 60.911 61.300 -0.105 0.000 1.067 81 I CB 1.620 39.572 38.000 -0.079 0.000 1.233 81 I HN 0.711 nan 8.210 nan 0.000 0.431 82 T N 1.259 115.771 114.554 -0.070 0.000 3.043 82 T HA 0.400 4.744 4.350 -0.010 0.000 0.272 82 T C 0.238 174.906 174.700 -0.053 0.000 0.990 82 T CA -0.203 61.867 62.100 -0.050 0.000 0.897 82 T CB 0.030 68.874 68.868 -0.039 0.000 1.111 82 T HN 0.582 nan 8.240 nan 0.000 0.529 83 E N 1.507 121.671 120.200 -0.060 0.000 2.212 83 E HA 0.422 4.766 4.350 -0.010 0.000 0.268 83 E C -0.811 175.748 176.600 -0.069 0.000 0.902 83 E CA -1.110 55.257 56.400 -0.056 0.000 0.779 83 E CB 1.731 31.405 29.700 -0.043 0.000 1.172 83 E HN -0.018 nan 8.360 nan 0.000 0.409 84 K N 3.667 124.028 120.400 -0.065 0.000 2.401 84 K HA 0.077 4.390 4.320 -0.010 0.000 0.278 84 K C -0.580 175.991 176.600 -0.049 0.000 1.018 84 K CA 0.314 56.561 56.287 -0.066 0.000 0.981 84 K CB 0.467 32.934 32.500 -0.056 0.000 0.933 84 K HN 0.633 nan 8.250 nan 0.000 0.477 85 K N 2.060 122.432 120.400 -0.047 0.000 2.409 85 K HA 0.370 4.684 4.320 -0.010 0.000 0.252 85 K C -0.823 175.763 176.600 -0.023 0.000 1.036 85 K CA -0.999 55.266 56.287 -0.037 0.000 0.871 85 K CB 0.814 33.285 32.500 -0.047 0.000 1.374 85 K HN 0.287 nan 8.250 nan 0.000 0.459 86 D N 2.101 122.490 120.400 -0.018 0.000 2.414 86 D HA 0.161 4.795 4.640 -0.010 0.000 0.242 86 D C -2.078 174.215 176.300 -0.012 0.000 1.129 86 D CA -0.821 53.177 54.000 -0.004 0.000 0.885 86 D CB 0.625 41.421 40.800 -0.006 0.000 1.198 86 D HN 0.274 nan 8.370 nan 0.000 0.437 87 P HA 0.061 nan 4.420 nan 0.000 0.271 87 P C 0.119 177.370 177.300 -0.081 0.000 1.233 87 P CA -0.322 62.749 63.100 -0.048 0.000 0.789 87 P CB 0.630 32.340 31.700 0.016 0.000 0.951 88 L N 2.542 123.681 121.223 -0.140 0.000 2.483 88 L HA 0.128 4.462 4.340 -0.010 0.000 0.276 88 L C -1.870 174.964 176.870 -0.060 0.000 1.213 88 L CA -1.520 53.258 54.840 -0.103 0.000 0.843 88 L CB -0.398 41.581 42.059 -0.134 0.000 1.107 88 L HN 0.248 nan 8.230 nan 0.000 0.487 89 P HA 0.058 nan 4.420 nan 0.000 0.267 89 P C -0.636 176.692 177.300 0.046 0.000 1.205 89 P CA 0.232 63.337 63.100 0.008 0.000 0.765 89 P CB 0.373 32.078 31.700 0.008 0.000 0.828 90 D N 1.101 121.539 120.400 0.064 0.000 3.068 90 D HA -0.209 4.425 4.640 -0.010 0.000 0.218 90 D C 1.137 177.539 176.300 0.170 0.000 1.145 90 D CA 1.206 55.274 54.000 0.113 0.000 0.896 90 D CB -1.546 39.353 40.800 0.164 0.000 1.105 90 D HN 0.376 nan 8.370 nan 0.000 0.423 91 A N 0.306 123.169 122.820 0.072 0.000 1.940 91 A HA -0.267 4.047 4.320 -0.010 0.000 0.219 91 A C 2.063 179.711 177.584 0.108 0.000 1.176 91 A CA 2.167 54.203 52.037 -0.002 0.000 0.631 91 A CB -0.341 18.479 19.000 -0.299 0.000 0.814 91 A HN 0.512 nan 8.150 nan 0.000 0.446 92 E N -0.190 120.086 120.200 0.128 0.000 2.118 92 E HA -0.256 4.088 4.350 -0.010 0.000 0.195 92 E C 1.176 177.817 176.600 0.068 0.000 0.992 92 E CA 1.443 57.923 56.400 0.133 0.000 0.804 92 E CB -0.160 29.598 29.700 0.096 0.000 0.741 92 E HN 0.562 nan 8.360 nan 0.000 0.458 93 D N -0.399 120.010 120.400 0.015 0.000 2.144 93 D HA -0.165 4.468 4.640 -0.010 0.000 0.199 93 D C 1.183 177.330 176.300 -0.255 0.000 0.984 93 D CA 0.992 54.900 54.000 -0.153 0.000 0.834 93 D CB -0.385 40.264 40.800 -0.252 0.000 0.955 93 D HN 0.431 nan 8.370 nan 0.000 0.465 94 W N 0.954 122.245 121.300 -0.016 0.000 3.077 94 W HA 0.094 4.749 4.660 -0.008 0.000 0.266 94 W C 0.540 177.072 176.519 0.020 0.000 1.300 94 W CA -0.544 56.791 57.345 -0.017 0.000 1.586 94 W CB 0.245 29.672 29.460 -0.055 0.000 1.103 94 W HN -0.233 nan 8.180 nan 0.000 0.652 95 D N 0.371 120.903 120.400 0.220 0.000 2.349 95 D HA 0.225 4.858 4.640 -0.010 0.000 0.266 95 D C 1.236 177.622 176.300 0.144 0.000 1.293 95 D CA 1.694 55.819 54.000 0.207 0.000 0.926 95 D CB 0.602 41.551 40.800 0.249 0.000 1.090 95 D HN 0.324 nan 8.370 nan 0.000 0.502 96 G N 2.613 111.501 108.800 0.147 0.000 2.253 96 G HA2 -0.226 3.727 3.960 -0.010 0.000 0.209 96 G HA3 -0.226 3.727 3.960 -0.010 0.000 0.209 96 G C 0.343 175.306 174.900 0.105 0.000 0.997 96 G CA 0.017 45.181 45.100 0.107 0.000 0.640 96 G HN 0.542 nan 8.290 nan 0.000 0.496 97 V N 3.139 123.134 119.914 0.136 0.000 2.572 97 V HA 0.383 4.497 4.120 -0.010 0.000 0.291 97 V C 0.714 176.916 176.094 0.181 0.000 1.039 97 V CA -0.192 62.196 62.300 0.146 0.000 1.055 97 V CB 1.379 33.323 31.823 0.201 0.000 0.969 97 V HN 0.233 nan 8.190 nan 0.000 0.482 98 K N 2.722 123.210 120.400 0.146 0.000 2.090 98 K HA 0.438 4.752 4.320 -0.010 0.000 0.250 98 K C 1.144 177.841 176.600 0.162 0.000 1.004 98 K CA 0.347 56.716 56.287 0.138 0.000 0.919 98 K CB 0.919 33.477 32.500 0.098 0.000 1.045 98 K HN 1.059 nan 8.250 nan 0.000 0.471 99 G N 1.727 110.613 108.800 0.144 0.000 2.249 99 G HA2 -0.334 3.619 3.960 -0.010 0.000 0.273 99 G HA3 -0.334 3.619 3.960 -0.010 0.000 0.273 99 G C 0.574 175.567 174.900 0.155 0.000 1.036 99 G CA 0.704 45.883 45.100 0.132 0.000 0.824 99 G HN 0.635 nan 8.290 nan 0.000 0.504 100 K N -0.892 119.632 120.400 0.206 0.000 2.555 100 K HA 0.117 4.431 4.320 -0.010 0.000 0.193 100 K C 2.392 179.065 176.600 0.122 0.000 1.032 100 K CA 0.701 57.137 56.287 0.248 0.000 1.004 100 K CB -0.010 32.617 32.500 0.213 0.000 0.804 100 K HN 0.412 nan 8.250 nan 0.000 0.496 101 L N 2.300 123.582 121.223 0.097 0.000 2.127 101 L HA -0.239 4.094 4.340 -0.010 0.000 0.211 101 L C 2.315 179.135 176.870 -0.083 0.000 1.089 101 L CA 1.740 56.583 54.840 0.006 0.000 0.757 101 L CB -0.503 41.542 42.059 -0.024 0.000 0.899 101 L HN 0.255 nan 8.230 nan 0.000 0.434 102 Q N -2.126 117.599 119.800 -0.124 0.000 2.364 102 Q HA -0.219 4.115 4.340 -0.010 0.000 0.209 102 Q C 1.060 176.870 176.000 -0.317 0.000 0.977 102 Q CA 2.027 57.688 55.803 -0.236 0.000 0.885 102 Q CB -0.578 27.977 28.738 -0.305 0.000 0.941 102 Q HN 0.656 nan 8.270 nan 0.000 0.464 103 H N -0.397 118.630 119.070 -0.071 0.000 2.586 103 H HA 0.232 4.782 4.556 -0.011 0.000 0.273 103 H C -0.346 174.911 175.328 -0.118 0.000 0.997 103 H CA -0.726 55.249 56.048 -0.123 0.000 1.177 103 H CB 0.614 30.226 29.762 -0.249 0.000 1.471 103 H HN 0.120 nan 8.280 nan 0.000 0.538 104 L N 2.603 123.817 121.223 -0.015 0.000 2.499 104 L HA 0.033 4.366 4.340 -0.010 0.000 0.273 104 L C -0.142 176.756 176.870 0.047 0.000 1.195 104 L CA 0.268 55.101 54.840 -0.012 0.000 0.882 104 L CB 0.380 42.393 42.059 -0.076 0.000 1.133 104 L HN 0.174 nan 8.230 nan 0.000 0.483 105 E N 4.833 125.093 120.200 0.101 0.000 2.179 105 E HA 0.412 4.756 4.350 -0.010 0.000 0.275 105 E C -0.471 176.280 176.600 0.252 0.000 0.945 105 E CA -1.032 55.437 56.400 0.115 0.000 0.792 105 E CB 1.461 31.192 29.700 0.051 0.000 1.125 105 E HN 0.433 nan 8.360 nan 0.000 0.397 106 R N 0.000 120.644 120.500 0.240 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 106 R CA 0.000 56.332 56.100 0.387 0.000 0.921 106 R CB 0.000 30.431 30.300 0.218 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535