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 1b0v_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECN 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 0.000 177.658 177.584 0.123 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 F N 0.481 120.449 119.950 0.028 0.000 2.403 2 F HA 0.708 5.237 4.527 0.004 0.000 0.326 2 F C 0.390 176.225 175.800 0.059 0.000 1.081 2 F CA -0.306 57.730 58.000 0.059 0.000 1.041 2 F CB 2.113 41.146 39.000 0.054 0.000 1.234 2 F HN 0.388 nan 8.300 nan 0.000 0.503 3 V N 2.471 122.513 119.914 0.213 0.000 2.686 3 V HA 0.343 4.466 4.120 0.004 0.000 0.306 3 V C -0.908 175.337 176.094 0.251 0.000 1.065 3 V CA -1.007 61.406 62.300 0.189 0.000 0.894 3 V CB 1.888 33.803 31.823 0.155 0.000 1.004 3 V HN 0.423 nan 8.190 nan 0.000 0.424 4 V N 4.558 124.609 119.914 0.228 0.000 2.432 4 V HA 0.426 4.548 4.120 0.004 0.000 0.271 4 V C 0.877 177.122 176.094 0.252 0.000 1.046 4 V CA 0.211 62.645 62.300 0.225 0.000 0.945 4 V CB 1.265 33.128 31.823 0.066 0.000 0.992 4 V HN 1.124 nan 8.190 nan 0.000 0.471 5 T N 0.255 114.858 114.554 0.082 0.000 2.855 5 T HA 0.202 4.554 4.350 0.004 0.000 0.275 5 T C 1.147 175.451 174.700 -0.659 0.000 1.022 5 T CA -0.045 61.708 62.100 -0.579 0.000 0.977 5 T CB 0.690 69.313 68.868 -0.408 0.000 1.559 5 T HN 0.557 nan 8.240 nan 0.000 0.600 6 D N 0.096 119.845 120.400 -1.085 0.000 2.190 6 D HA -0.178 4.464 4.640 0.004 0.000 0.200 6 D C 1.598 177.867 176.300 -0.052 0.000 0.992 6 D CA 1.178 54.947 54.000 -0.386 0.000 0.854 6 D CB -0.229 40.525 40.800 -0.077 0.000 0.936 6 D HN 0.460 nan 8.370 nan 0.000 0.462 7 N N 0.051 118.760 118.700 0.014 0.000 2.512 7 N HA -0.106 4.637 4.740 0.004 0.000 0.183 7 N C 1.771 177.336 175.510 0.091 0.000 1.073 7 N CA 0.283 53.382 53.050 0.082 0.000 0.911 7 N CB -0.562 37.988 38.487 0.105 0.000 0.964 7 N HN 0.222 nan 8.380 nan 0.000 0.447 8 C N 0.071 119.461 119.300 0.149 0.000 2.435 8 C HA 0.141 4.603 4.460 0.004 0.000 0.279 8 C C 1.027 176.116 174.990 0.165 0.000 1.321 8 C CA -0.358 58.767 59.018 0.178 0.000 1.752 8 C CB -1.124 26.822 27.740 0.344 0.000 1.959 8 C HN 0.313 nan 8.230 nan 0.000 0.500 9 I N 2.551 123.222 120.570 0.168 0.000 2.741 9 I HA 0.016 4.189 4.170 0.004 0.000 0.288 9 I C 1.054 177.113 176.117 -0.097 0.000 1.192 9 I CA 0.802 62.120 61.300 0.030 0.000 1.426 9 I CB 0.234 38.176 38.000 -0.097 0.000 1.367 9 I HN 0.430 nan 8.210 nan 0.000 0.563 10 K N 2.600 122.893 120.400 -0.178 0.000 3.341 10 K HA -0.225 4.097 4.320 0.004 0.000 0.305 10 K C 0.360 176.825 176.600 -0.225 0.000 1.270 10 K CA 0.875 56.956 56.287 -0.344 0.000 0.897 10 K CB -1.827 30.175 32.500 -0.831 0.000 1.264 10 K HN 0.781 nan 8.250 nan 0.000 0.468 11 C N -0.191 118.979 119.300 -0.217 0.000 3.030 11 C HA 0.152 4.615 4.460 0.004 0.000 0.232 11 C C 0.950 175.658 174.990 -0.470 0.000 2.248 11 C CA 0.120 58.875 59.018 -0.439 0.000 1.528 11 C CB 0.112 27.454 27.740 -0.663 0.000 1.255 11 C HN 0.566 nan 8.230 nan 0.000 0.775 12 K N 0.366 120.546 120.400 -0.366 0.000 3.619 12 K HA -0.210 4.113 4.320 0.004 0.000 0.275 12 K C -0.131 176.381 176.600 -0.147 0.000 0.993 12 K CA 0.064 56.244 56.287 -0.178 0.000 0.787 12 K CB -1.109 31.333 32.500 -0.098 0.000 1.431 12 K HN 0.676 nan 8.250 nan 0.000 0.451 13 Y N 0.307 120.593 120.300 -0.023 0.000 2.293 13 Y HA -0.172 4.380 4.550 0.004 0.000 0.291 13 Y C 2.194 178.049 175.900 -0.076 0.000 1.137 13 Y CA 1.890 59.966 58.100 -0.040 0.000 1.202 13 Y CB -0.244 38.195 38.460 -0.035 0.000 0.990 13 Y HN 0.752 nan 8.280 nan 0.000 0.537 14 T N -3.764 110.810 114.554 0.032 0.000 6.387 14 T HA -0.312 4.041 4.350 0.004 0.000 0.290 14 T C 0.802 175.426 174.700 -0.126 0.000 1.901 14 T CA 1.037 63.079 62.100 -0.096 0.000 3.035 14 T CB -1.934 66.877 68.868 -0.095 0.000 1.917 14 T HN 0.459 nan 8.240 nan 0.000 1.121 15 D N 0.713 121.072 120.400 -0.069 0.000 2.263 15 D HA -0.079 4.563 4.640 0.004 0.000 0.208 15 D C 2.547 178.751 176.300 -0.160 0.000 0.971 15 D CA 1.620 55.563 54.000 -0.096 0.000 0.867 15 D CB -0.410 40.345 40.800 -0.076 0.000 0.929 15 D HN 0.993 nan 8.370 nan 0.000 0.492 16 C N 0.380 119.536 119.300 -0.240 0.000 2.422 16 C HA -0.050 4.413 4.460 0.004 0.000 0.279 16 C C 2.830 177.513 174.990 -0.512 0.000 1.305 16 C CA 0.542 59.340 59.018 -0.365 0.000 1.757 16 C CB -1.492 25.945 27.740 -0.504 0.000 1.962 16 C HN 0.244 nan 8.230 nan 0.000 0.499 17 V N -0.215 119.360 119.914 -0.565 0.000 2.970 17 V HA -0.044 4.078 4.120 0.004 0.000 0.260 17 V C 2.334 178.329 176.094 -0.166 0.000 1.100 17 V CA 2.204 64.257 62.300 -0.413 0.000 1.122 17 V CB -0.991 30.645 31.823 -0.312 0.000 0.721 17 V HN 0.518 nan 8.190 nan 0.000 0.483 18 E N 0.448 120.565 120.200 -0.139 0.000 2.106 18 E HA -0.094 4.259 4.350 0.004 0.000 0.192 18 E C 2.038 178.607 176.600 -0.052 0.000 0.984 18 E CA 1.554 57.906 56.400 -0.080 0.000 0.806 18 E CB -0.151 29.506 29.700 -0.071 0.000 0.750 18 E HN 0.475 nan 8.360 nan 0.000 0.458 19 V N -0.304 119.577 119.914 -0.056 0.000 3.406 19 V HA 0.027 4.149 4.120 0.004 0.000 0.263 19 V C 0.470 176.565 176.094 0.002 0.000 1.172 19 V CA 0.069 62.350 62.300 -0.032 0.000 1.140 19 V CB 0.074 31.870 31.823 -0.045 0.000 0.784 19 V HN 0.346 nan 8.190 nan 0.000 0.467 20 C N 3.591 122.920 119.300 0.048 0.000 2.651 20 C HA 0.259 4.721 4.460 0.004 0.000 0.410 20 C C 0.184 175.203 174.990 0.048 0.000 1.372 20 C CA -0.910 58.169 59.018 0.102 0.000 1.707 20 C CB 0.506 28.408 27.740 0.270 0.000 2.501 20 C HN 0.507 nan 8.230 nan 0.000 0.598 21 P HA -0.060 nan 4.420 nan 0.000 0.220 21 P C 0.923 178.232 177.300 0.014 0.000 1.152 21 P CA 1.550 64.656 63.100 0.010 0.000 0.812 21 P CB -0.172 31.527 31.700 -0.001 0.000 0.792 22 V N -4.499 115.427 119.914 0.020 0.000 3.542 22 V HA 0.267 4.390 4.120 0.004 0.000 0.296 22 V C -0.147 175.959 176.094 0.020 0.000 1.364 22 V CA -0.176 62.132 62.300 0.015 0.000 1.118 22 V CB -1.335 30.492 31.823 0.008 0.000 0.972 22 V HN -0.079 nan 8.190 nan 0.000 0.430 23 D N 1.285 121.707 120.400 0.038 0.000 2.735 23 D HA -0.196 4.447 4.640 0.004 0.000 0.235 23 D C 0.748 177.044 176.300 -0.007 0.000 1.175 23 D CA 1.305 55.325 54.000 0.033 0.000 0.683 23 D CB -1.274 39.523 40.800 -0.005 0.000 1.008 23 D HN 0.956 nan 8.370 nan 0.000 0.416 24 C N -1.049 118.255 119.300 0.007 0.000 2.404 24 C HA 0.530 4.993 4.460 0.004 0.000 0.325 24 C C 0.515 175.428 174.990 -0.129 0.000 1.363 24 C CA -1.082 57.937 59.018 0.002 0.000 1.775 24 C CB -1.510 26.238 27.740 0.014 0.000 2.254 24 C HN 0.144 nan 8.230 nan 0.000 0.568 25 F N 1.192 121.055 119.950 -0.145 0.000 2.420 25 F HA 0.598 5.128 4.527 0.004 0.000 0.342 25 F C -0.028 175.537 175.800 -0.391 0.000 1.113 25 F CA -0.398 57.541 58.000 -0.102 0.000 1.059 25 F CB 0.907 39.856 39.000 -0.085 0.000 1.128 25 F HN 0.175 nan 8.300 nan 0.000 0.475 26 Y N 1.260 121.722 120.300 0.271 0.000 2.376 26 Y HA 0.307 4.859 4.550 0.004 0.000 0.340 26 Y C -0.128 175.947 175.900 0.291 0.000 0.965 26 Y CA -1.104 57.157 58.100 0.268 0.000 1.078 26 Y CB 1.623 40.255 38.460 0.287 0.000 1.193 26 Y HN 0.488 nan 8.280 nan 0.000 0.452 27 E N 1.897 122.224 120.200 0.211 0.000 2.197 27 E HA 0.585 4.938 4.350 0.004 0.000 0.281 27 E C -0.347 175.898 176.600 -0.592 0.000 0.995 27 E CA -0.444 55.904 56.400 -0.087 0.000 0.808 27 E CB 0.943 30.577 29.700 -0.109 0.000 1.093 27 E HN 0.910 nan 8.360 nan 0.000 0.394 28 G N 3.692 111.813 108.800 -1.132 0.000 2.568 28 G HA2 0.322 4.285 3.960 0.004 0.000 0.313 28 G HA3 0.322 4.285 3.960 0.004 0.000 0.313 28 G C -2.110 172.347 174.900 -0.738 0.000 1.227 28 G CA -1.446 42.514 45.100 -1.901 0.000 0.979 28 G HN 0.387 nan 8.290 nan 0.000 0.486 29 P HA -0.113 nan 4.420 nan 0.000 0.216 29 P C 0.753 177.963 177.300 -0.150 0.000 1.154 29 P CA 1.727 64.699 63.100 -0.213 0.000 0.865 29 P CB 0.243 31.874 31.700 -0.116 0.000 0.789 30 N N -3.678 114.965 118.700 -0.094 0.000 2.475 30 N HA 0.166 4.909 4.740 0.004 0.000 0.272 30 N C -0.786 174.793 175.510 0.116 0.000 1.482 30 N CA -0.451 52.576 53.050 -0.039 0.000 0.863 30 N CB -0.356 38.086 38.487 -0.075 0.000 1.400 30 N HN 0.001 nan 8.380 nan 0.000 0.489 31 F N -0.023 119.871 119.950 -0.092 0.000 2.703 31 F HA 0.634 5.163 4.527 0.004 0.000 0.308 31 F C -2.185 173.652 175.800 0.061 0.000 1.126 31 F CA -1.230 56.805 58.000 0.058 0.000 0.959 31 F CB 1.038 40.192 39.000 0.256 0.000 1.297 31 F HN -0.114 nan 8.300 nan 0.000 0.441 32 L N 4.096 125.127 121.223 -0.321 0.000 2.354 32 L HA 0.869 5.212 4.340 0.004 0.000 0.269 32 L C -0.826 175.804 176.870 -0.401 0.000 1.005 32 L CA -0.877 53.858 54.840 -0.175 0.000 0.819 32 L CB 2.082 44.142 42.059 0.001 0.000 1.311 32 L HN 0.525 nan 8.230 nan 0.000 0.423 33 V N -0.188 119.762 119.914 0.060 0.000 3.001 33 V HA 0.664 4.787 4.120 0.004 0.000 0.314 33 V C -0.422 175.732 176.094 0.099 0.000 1.099 33 V CA -0.831 61.479 62.300 0.017 0.000 0.989 33 V CB 2.088 33.940 31.823 0.048 0.000 1.040 33 V HN 0.529 nan 8.190 nan 0.000 0.434 34 I N 2.303 122.855 120.570 -0.030 0.000 2.354 34 I HA 0.360 4.533 4.170 0.004 0.000 0.292 34 I C -0.231 175.886 176.117 0.000 0.000 0.989 34 I CA -0.576 60.616 61.300 -0.180 0.000 1.188 34 I CB 1.180 39.022 38.000 -0.263 0.000 1.342 34 I HN 0.769 nan 8.210 nan 0.000 0.457 35 H N 9.330 128.415 119.070 0.025 0.000 3.017 35 H HA 0.132 4.690 4.556 0.004 0.000 0.276 35 H C -1.740 173.579 175.328 -0.014 0.000 1.062 35 H CA -1.986 54.062 56.048 0.001 0.000 1.486 35 H CB 1.235 31.036 29.762 0.064 0.000 1.507 35 H HN 0.376 nan 8.280 nan 0.000 0.508 36 P HA -0.111 nan 4.420 nan 0.000 0.221 36 P C 0.617 178.013 177.300 0.160 0.000 1.150 36 P CA 0.814 63.988 63.100 0.123 0.000 0.800 36 P CB 0.699 32.416 31.700 0.029 0.000 0.787 37 D N 0.389 120.948 120.400 0.264 0.000 2.194 37 D HA -0.092 4.551 4.640 0.004 0.000 0.204 37 D C 1.950 178.268 176.300 0.030 0.000 0.964 37 D CA 0.988 55.059 54.000 0.117 0.000 0.846 37 D CB -0.261 40.595 40.800 0.093 0.000 0.962 37 D HN 0.368 nan 8.370 nan 0.000 0.490 38 E N 0.076 120.274 120.200 -0.004 0.000 2.112 38 E HA -0.029 4.324 4.350 0.004 0.000 0.190 38 E C 0.900 177.509 176.600 0.014 0.000 0.979 38 E CA 0.005 56.384 56.400 -0.035 0.000 0.814 38 E CB 0.117 29.769 29.700 -0.080 0.000 0.762 38 E HN 0.098 nan 8.360 nan 0.000 0.460 39 C N 3.641 122.965 119.300 0.041 0.000 2.592 39 C HA -0.012 4.451 4.460 0.004 0.000 0.408 39 C C 1.064 176.084 174.990 0.051 0.000 1.436 39 C CA -0.167 58.872 59.018 0.035 0.000 1.595 39 C CB -1.008 26.766 27.740 0.057 0.000 2.487 39 C HN 0.399 nan 8.230 nan 0.000 0.610 40 N N 1.602 120.322 118.700 0.033 0.000 2.295 40 N HA 0.159 4.901 4.740 0.004 0.000 0.221 40 N C -0.157 175.389 175.510 0.061 0.000 1.129 40 N CA 0.082 53.155 53.050 0.039 0.000 0.836 40 N CB -0.427 38.072 38.487 0.020 0.000 1.040 40 N HN 0.737 nan 8.380 nan 0.000 0.494 41 D N -1.044 119.418 120.400 0.104 0.000 2.708 41 D HA -0.217 4.426 4.640 0.004 0.000 0.236 41 D C 0.780 177.099 176.300 0.031 0.000 1.146 41 D CA 1.045 55.161 54.000 0.193 0.000 0.662 41 D CB -1.603 39.364 40.800 0.279 0.000 1.059 41 D HN 0.743 nan 8.370 nan 0.000 0.428 42 C N -1.647 117.598 119.300 -0.091 0.000 2.522 42 C HA 0.525 4.988 4.460 0.004 0.000 0.271 42 C C 2.224 177.084 174.990 -0.217 0.000 1.425 42 C CA 0.434 59.388 59.018 -0.107 0.000 1.751 42 C CB -0.881 26.811 27.740 -0.080 0.000 1.775 42 C HN 1.018 nan 8.230 nan 0.000 0.557 43 A N -0.042 122.451 122.820 -0.544 0.000 2.910 43 A HA -0.236 4.086 4.320 0.004 0.000 0.267 43 A C 1.119 178.482 177.584 -0.367 0.000 1.310 43 A CA 1.429 53.023 52.037 -0.738 0.000 0.934 43 A CB -2.075 16.766 19.000 -0.266 0.000 1.057 43 A HN 0.663 nan 8.150 nan 0.000 0.742 44 L N -0.462 120.612 121.223 -0.249 0.000 2.201 44 L HA -0.126 4.217 4.340 0.004 0.000 0.212 44 L C 2.746 179.551 176.870 -0.108 0.000 1.105 44 L CA 2.263 57.023 54.840 -0.133 0.000 0.775 44 L CB -0.976 41.030 42.059 -0.089 0.000 0.913 44 L HN 1.023 nan 8.230 nan 0.000 0.440 45 C N -1.523 117.706 119.300 -0.119 0.000 2.464 45 C HA -0.004 4.459 4.460 0.004 0.000 0.278 45 C C 2.423 177.396 174.990 -0.028 0.000 1.375 45 C CA 0.333 59.332 59.018 -0.031 0.000 1.761 45 C CB -1.198 26.619 27.740 0.129 0.000 1.944 45 C HN 0.675 nan 8.230 nan 0.000 0.509 46 E N 2.582 122.748 120.200 -0.056 0.000 2.285 46 E HA 0.017 4.370 4.350 0.004 0.000 0.194 46 E C -0.634 175.946 176.600 -0.033 0.000 0.997 46 E CA 0.762 57.159 56.400 -0.005 0.000 0.845 46 E CB -1.351 28.402 29.700 0.089 0.000 0.782 46 E HN 0.446 nan 8.360 nan 0.000 0.491 47 P HA -0.130 nan 4.420 nan 0.000 0.218 47 P C 0.901 178.172 177.300 -0.048 0.000 1.149 47 P CA 1.089 64.164 63.100 -0.041 0.000 0.817 47 P CB 0.111 31.790 31.700 -0.036 0.000 0.785 48 E N -1.045 119.125 120.200 -0.051 0.000 2.347 48 E HA -0.074 4.278 4.350 0.004 0.000 0.196 48 E C 0.633 177.199 176.600 -0.057 0.000 1.008 48 E CA 0.269 56.633 56.400 -0.060 0.000 0.852 48 E CB -0.982 28.678 29.700 -0.068 0.000 0.783 48 E HN 0.205 nan 8.360 nan 0.000 0.505 49 C N 2.650 121.930 119.300 -0.033 0.000 2.566 49 C HA 0.158 4.620 4.460 0.004 0.000 0.393 49 C C -1.137 173.852 174.990 -0.001 0.000 1.309 49 C CA -1.718 57.305 59.018 0.008 0.000 1.801 49 C CB 0.248 28.008 27.740 0.033 0.000 2.493 49 C HN 0.086 nan 8.230 nan 0.000 0.575 50 P HA -0.058 nan 4.420 nan 0.000 0.217 50 P C 1.219 178.550 177.300 0.051 0.000 1.150 50 P CA 1.856 64.854 63.100 -0.171 0.000 0.832 50 P CB 0.052 31.308 31.700 -0.741 0.000 0.787 51 A N -0.930 122.082 122.820 0.320 0.000 2.239 51 A HA -0.096 4.227 4.320 0.004 0.000 0.209 51 A C 0.707 178.365 177.584 0.124 0.000 1.171 51 A CA 0.440 52.649 52.037 0.286 0.000 0.768 51 A CB -0.978 18.185 19.000 0.273 0.000 0.790 51 A HN 0.057 nan 8.150 nan 0.000 0.478 52 Q N -2.117 117.714 119.800 0.052 0.000 2.406 52 Q HA -0.275 4.068 4.340 0.004 0.000 0.339 52 Q C 0.823 176.770 176.000 -0.088 0.000 1.337 52 Q CA 0.837 56.611 55.803 -0.049 0.000 0.985 52 Q CB -2.044 26.662 28.738 -0.053 0.000 1.216 52 Q HN 0.834 nan 8.270 nan 0.000 0.415 53 A N -0.507 122.304 122.820 -0.015 0.000 2.348 53 A HA 0.284 4.606 4.320 0.004 0.000 0.224 53 A C 0.791 178.395 177.584 0.033 0.000 1.227 53 A CA -0.201 51.862 52.037 0.044 0.000 0.885 53 A CB 0.622 19.693 19.000 0.117 0.000 0.933 53 A HN 0.383 nan 8.150 nan 0.000 0.506 54 I N 0.537 121.068 120.570 -0.065 0.000 2.365 54 I HA 0.409 4.582 4.170 0.004 0.000 0.291 54 I C -0.900 175.121 176.117 -0.161 0.000 1.004 54 I CA -0.196 61.138 61.300 0.057 0.000 1.311 54 I CB 1.004 39.112 38.000 0.180 0.000 1.401 54 I HN 0.126 nan 8.210 nan 0.000 0.491 55 F N 3.063 123.105 119.950 0.152 0.000 2.588 55 F HA 0.322 4.851 4.527 0.003 0.000 0.314 55 F C 0.534 176.142 175.800 -0.320 0.000 1.069 55 F CA -0.806 57.206 58.000 0.019 0.000 0.931 55 F CB 1.821 40.799 39.000 -0.036 0.000 1.260 55 F HN 0.255 nan 8.300 nan 0.000 0.465 56 S N 1.085 116.532 115.700 -0.421 0.000 2.549 56 S HA -0.008 4.464 4.470 0.004 0.000 0.286 56 S C 1.339 175.680 174.600 -0.432 0.000 1.314 56 S CA -0.142 57.396 58.200 -1.103 0.000 1.062 56 S CB 0.562 63.367 63.200 -0.657 0.000 0.865 56 S HN 0.855 nan 8.310 nan 0.000 0.498 57 E N 2.766 122.742 120.200 -0.374 0.000 2.114 57 E HA -0.272 4.081 4.350 0.004 0.000 0.199 57 E C 1.004 177.537 176.600 -0.111 0.000 1.008 57 E CA 2.195 58.502 56.400 -0.154 0.000 0.810 57 E CB -0.261 29.376 29.700 -0.105 0.000 0.739 57 E HN 0.954 nan 8.360 nan 0.000 0.456 58 D N -0.624 119.707 120.400 -0.116 0.000 2.392 58 D HA -0.118 4.524 4.640 0.004 0.000 0.228 58 D C 0.839 177.100 176.300 -0.065 0.000 1.003 58 D CA 0.720 54.676 54.000 -0.074 0.000 0.917 58 D CB 0.025 40.790 40.800 -0.058 0.000 0.890 58 D HN 0.303 nan 8.370 nan 0.000 0.532 59 E N -0.179 119.977 120.200 -0.073 0.000 2.660 59 E HA 0.147 4.500 4.350 0.004 0.000 0.216 59 E C -0.492 176.012 176.600 -0.159 0.000 0.986 59 E CA -0.255 56.123 56.400 -0.036 0.000 1.037 59 E CB 1.337 31.084 29.700 0.078 0.000 1.041 59 E HN 0.073 nan 8.360 nan 0.000 0.480 60 V N 3.693 123.471 119.914 -0.226 0.000 2.529 60 V HA 0.047 4.170 4.120 0.004 0.000 0.292 60 V C -2.033 173.822 176.094 -0.399 0.000 1.028 60 V CA -1.201 60.839 62.300 -0.434 0.000 1.074 60 V CB 0.245 31.953 31.823 -0.190 0.000 0.958 60 V HN 0.069 nan 8.190 nan 0.000 0.481 61 P HA -0.029 nan 4.420 nan 0.000 0.266 61 P C 0.930 178.141 177.300 -0.147 0.000 1.193 61 P CA 0.087 63.017 63.100 -0.283 0.000 0.770 61 P CB 0.532 32.064 31.700 -0.281 0.000 0.836 62 E N 2.642 122.791 120.200 -0.085 0.000 2.118 62 E HA -0.247 4.106 4.350 0.004 0.000 0.195 62 E C 0.806 177.391 176.600 -0.025 0.000 0.992 62 E CA 1.627 57.998 56.400 -0.048 0.000 0.804 62 E CB -0.262 29.419 29.700 -0.033 0.000 0.741 62 E HN 0.528 nan 8.360 nan 0.000 0.458 63 D N -0.874 119.516 120.400 -0.016 0.000 2.338 63 D HA -0.109 4.534 4.640 0.004 0.000 0.239 63 D C 1.189 177.523 176.300 0.057 0.000 1.095 63 D CA 0.205 54.214 54.000 0.014 0.000 0.888 63 D CB -0.180 40.632 40.800 0.019 0.000 0.899 63 D HN 0.262 nan 8.370 nan 0.000 0.525 64 M N -0.225 119.408 119.600 0.055 0.000 2.511 64 M HA 0.097 4.579 4.480 0.004 0.000 0.387 64 M C 0.912 177.339 176.300 0.211 0.000 1.112 64 M CA -0.324 55.102 55.300 0.211 0.000 0.921 64 M CB 1.089 33.752 32.600 0.105 0.000 1.501 64 M HN -0.201 nan 8.290 nan 0.000 0.538 65 Q N 1.000 120.841 119.800 0.069 0.000 2.297 65 Q HA -0.183 4.159 4.340 0.004 0.000 0.208 65 Q C 1.136 177.155 176.000 0.033 0.000 0.981 65 Q CA 1.638 57.462 55.803 0.035 0.000 0.876 65 Q CB -0.122 28.612 28.738 -0.006 0.000 0.921 65 Q HN 0.590 nan 8.270 nan 0.000 0.446 66 E N -0.103 120.092 120.200 -0.007 0.000 2.118 66 E HA -0.154 4.199 4.350 0.004 0.000 0.195 66 E C 1.572 178.077 176.600 -0.158 0.000 0.992 66 E CA 0.884 57.203 56.400 -0.135 0.000 0.804 66 E CB -0.561 28.955 29.700 -0.307 0.000 0.741 66 E HN 0.334 nan 8.360 nan 0.000 0.458 67 F N 0.440 120.398 119.950 0.014 0.000 2.333 67 F HA -0.046 4.484 4.527 0.004 0.000 0.300 67 F C 1.881 177.716 175.800 0.059 0.000 1.083 67 F CA 0.678 58.720 58.000 0.071 0.000 1.395 67 F CB -0.248 38.828 39.000 0.126 0.000 1.056 67 F HN -0.006 nan 8.300 nan 0.000 0.529 68 I N -0.451 120.219 120.570 0.167 0.000 2.179 68 I HA -0.320 3.853 4.170 0.004 0.000 0.242 68 I C 2.547 178.683 176.117 0.031 0.000 1.088 68 I CA 1.515 62.867 61.300 0.087 0.000 1.357 68 I CB -0.561 37.461 38.000 0.037 0.000 1.051 68 I HN 0.166 nan 8.210 nan 0.000 0.409 69 Q N 0.880 120.675 119.800 -0.008 0.000 2.172 69 Q HA -0.150 4.192 4.340 0.004 0.000 0.200 69 Q C 2.389 178.349 176.000 -0.066 0.000 0.964 69 Q CA 1.022 56.796 55.803 -0.048 0.000 0.855 69 Q CB 0.175 28.874 28.738 -0.065 0.000 0.918 69 Q HN 0.530 nan 8.270 nan 0.000 0.444 70 L N 0.512 121.704 121.223 -0.052 0.000 2.056 70 L HA -0.177 4.165 4.340 0.004 0.000 0.207 70 L C 1.994 178.851 176.870 -0.022 0.000 1.078 70 L CA 1.139 55.942 54.840 -0.061 0.000 0.749 70 L CB -0.415 41.608 42.059 -0.059 0.000 0.901 70 L HN 0.401 nan 8.230 nan 0.000 0.433 71 N N -0.319 118.419 118.700 0.063 0.000 2.166 71 N HA -0.173 4.569 4.740 0.004 0.000 0.186 71 N C 1.789 177.227 175.510 -0.119 0.000 1.019 71 N CA 1.267 54.333 53.050 0.026 0.000 0.856 71 N CB 0.060 38.596 38.487 0.082 0.000 0.993 71 N HN 0.335 nan 8.380 nan 0.000 0.426 72 A N 1.966 124.709 122.820 -0.128 0.000 1.858 72 A HA -0.146 4.177 4.320 0.004 0.000 0.216 72 A C 2.079 179.507 177.584 -0.260 0.000 1.190 72 A CA 1.216 53.128 52.037 -0.208 0.000 0.617 72 A CB -0.310 18.610 19.000 -0.133 0.000 0.827 72 A HN 0.198 nan 8.150 nan 0.000 0.443 73 E N 0.047 120.121 120.200 -0.210 0.000 2.047 73 E HA -0.115 4.237 4.350 0.004 0.000 0.191 73 E C 1.995 178.406 176.600 -0.314 0.000 0.987 73 E CA 1.076 57.338 56.400 -0.229 0.000 0.799 73 E CB -0.409 29.177 29.700 -0.191 0.000 0.752 73 E HN 0.662 nan 8.360 nan 0.000 0.449 74 L N 0.476 121.464 121.223 -0.393 0.000 2.395 74 L HA 0.026 4.368 4.340 0.004 0.000 0.218 74 L C 2.386 178.958 176.870 -0.498 0.000 1.130 74 L CA 0.438 54.883 54.840 -0.658 0.000 0.826 74 L CB -0.335 41.050 42.059 -1.123 0.000 0.941 74 L HN 0.022 nan 8.230 nan 0.000 0.451 75 A N -0.155 122.438 122.820 -0.378 0.000 2.015 75 A HA -0.145 4.178 4.320 0.004 0.000 0.219 75 A C 2.145 179.413 177.584 -0.527 0.000 1.163 75 A CA 1.140 52.913 52.037 -0.439 0.000 0.646 75 A CB -0.175 18.442 19.000 -0.637 0.000 0.806 75 A HN 0.288 nan 8.150 nan 0.000 0.448 76 E N -0.243 119.721 120.200 -0.393 0.000 2.204 76 E HA -0.101 4.252 4.350 0.004 0.000 0.194 76 E C 1.950 178.463 176.600 -0.145 0.000 0.989 76 E CA 1.651 57.907 56.400 -0.240 0.000 0.824 76 E CB -0.236 29.351 29.700 -0.188 0.000 0.756 76 E HN 0.695 nan 8.360 nan 0.000 0.477 77 V N -4.460 115.365 119.914 -0.149 0.000 3.635 77 V HA 0.239 4.362 4.120 0.004 0.000 0.266 77 V C 0.561 176.763 176.094 0.180 0.000 1.316 77 V CA -0.462 61.821 62.300 -0.027 0.000 1.060 77 V CB -0.037 31.734 31.823 -0.086 0.000 0.820 77 V HN -0.055 nan 8.190 nan 0.000 0.447 78 W N 2.418 123.749 121.300 0.053 0.000 2.375 78 W HA 0.627 5.289 4.660 0.004 0.000 0.336 78 W C -2.385 174.286 176.519 0.253 0.000 1.160 78 W CA -2.827 54.600 57.345 0.137 0.000 1.266 78 W CB 0.321 29.879 29.460 0.162 0.000 1.195 78 W HN 0.023 nan 8.180 nan 0.000 0.599 79 P HA -0.034 nan 4.420 nan 0.000 0.271 79 P C -0.143 177.341 177.300 0.307 0.000 1.216 79 P CA -0.107 63.182 63.100 0.315 0.000 0.776 79 P CB 0.801 32.590 31.700 0.149 0.000 0.881 80 N N 2.309 121.115 118.700 0.175 0.000 2.454 80 N HA 0.104 4.846 4.740 0.004 0.000 0.254 80 N C -0.562 174.848 175.510 -0.166 0.000 1.228 80 N CA -0.232 52.634 53.050 -0.307 0.000 0.900 80 N CB 0.316 38.668 38.487 -0.225 0.000 1.089 80 N HN 0.418 nan 8.380 nan 0.000 0.449 81 I N 2.751 123.201 120.570 -0.200 0.000 2.436 81 I HA 0.164 4.336 4.170 0.004 0.000 0.289 81 I C 0.877 176.942 176.117 -0.087 0.000 1.010 81 I CA -0.301 60.940 61.300 -0.098 0.000 1.098 81 I CB 1.612 39.570 38.000 -0.070 0.000 1.266 81 I HN 0.716 nan 8.210 nan 0.000 0.434 82 T N 1.667 116.180 114.554 -0.067 0.000 2.975 82 T HA 0.359 4.711 4.350 0.004 0.000 0.261 82 T C 0.318 174.986 174.700 -0.053 0.000 0.984 82 T CA -0.207 61.862 62.100 -0.052 0.000 0.911 82 T CB 0.093 68.937 68.868 -0.041 0.000 1.127 82 T HN 0.574 nan 8.240 nan 0.000 0.514 83 E N 1.496 121.662 120.200 -0.056 0.000 2.195 83 E HA 0.387 4.740 4.350 0.004 0.000 0.271 83 E C -0.812 175.748 176.600 -0.068 0.000 0.923 83 E CA -0.903 55.465 56.400 -0.055 0.000 0.790 83 E CB 2.146 31.820 29.700 -0.042 0.000 1.155 83 E HN 0.172 nan 8.360 nan 0.000 0.402 84 K N 2.945 123.304 120.400 -0.069 0.000 2.436 84 K HA -0.009 4.313 4.320 0.004 0.000 0.275 84 K C -0.066 176.504 176.600 -0.050 0.000 0.999 84 K CA 0.480 56.726 56.287 -0.069 0.000 0.980 84 K CB 0.508 32.972 32.500 -0.060 0.000 0.919 84 K HN 0.524 nan 8.250 nan 0.000 0.484 85 K N 2.185 122.558 120.400 -0.045 0.000 2.263 85 K HA 0.298 4.620 4.320 0.004 0.000 0.249 85 K C -0.928 175.663 176.600 -0.015 0.000 1.076 85 K CA -0.940 55.328 56.287 -0.032 0.000 0.884 85 K CB 0.685 33.162 32.500 -0.038 0.000 1.394 85 K HN 0.386 nan 8.250 nan 0.000 0.476 86 D N 1.956 122.351 120.400 -0.008 0.000 2.372 86 D HA 0.219 4.861 4.640 0.004 0.000 0.243 86 D C -2.091 174.222 176.300 0.022 0.000 1.121 86 D CA -0.778 53.229 54.000 0.011 0.000 0.898 86 D CB 1.000 41.805 40.800 0.008 0.000 1.202 86 D HN 0.235 nan 8.370 nan 0.000 0.428 87 P HA 0.089 nan 4.420 nan 0.000 0.272 87 P C 0.092 177.408 177.300 0.026 0.000 1.223 87 P CA -0.271 62.880 63.100 0.086 0.000 0.784 87 P CB 0.695 32.545 31.700 0.250 0.000 0.923 88 L N 3.951 125.158 121.223 -0.026 0.000 2.492 88 L HA -0.005 4.338 4.340 0.004 0.000 0.280 88 L C -1.086 175.790 176.870 0.010 0.000 1.240 88 L CA -0.931 53.891 54.840 -0.030 0.000 0.831 88 L CB -0.207 41.806 42.059 -0.075 0.000 1.100 88 L HN 0.397 nan 8.230 nan 0.000 0.505 89 P HA -0.081 nan 4.420 nan 0.000 0.217 89 P C 0.112 177.454 177.300 0.069 0.000 1.151 89 P CA 1.022 64.146 63.100 0.040 0.000 0.828 89 P CB 0.217 31.935 31.700 0.030 0.000 0.788 90 D N -1.659 118.798 120.400 0.095 0.000 2.491 90 D HA 0.256 4.898 4.640 0.004 0.000 0.228 90 D C 1.512 177.940 176.300 0.212 0.000 1.183 90 D CA -0.105 53.990 54.000 0.160 0.000 0.827 90 D CB -0.426 40.510 40.800 0.227 0.000 0.989 90 D HN -0.062 nan 8.370 nan 0.000 0.494 91 A N 0.788 123.690 122.820 0.137 0.000 1.917 91 A HA -0.234 4.088 4.320 0.004 0.000 0.219 91 A C 1.851 179.547 177.584 0.185 0.000 1.182 91 A CA 1.513 53.614 52.037 0.106 0.000 0.633 91 A CB -0.206 18.834 19.000 0.068 0.000 0.819 91 A HN 0.267 nan 8.150 nan 0.000 0.448 92 E N 0.194 120.512 120.200 0.197 0.000 2.478 92 E HA 0.006 4.358 4.350 0.004 0.000 0.194 92 E C 0.713 177.369 176.600 0.093 0.000 1.045 92 E CA 0.780 57.286 56.400 0.177 0.000 0.868 92 E CB -0.324 29.462 29.700 0.143 0.000 0.885 92 E HN 0.511 nan 8.360 nan 0.000 0.505 93 D N 0.343 120.775 120.400 0.052 0.000 2.149 93 D HA -0.105 4.537 4.640 0.004 0.000 0.201 93 D C 0.791 176.980 176.300 -0.184 0.000 0.972 93 D CA 0.920 54.853 54.000 -0.112 0.000 0.835 93 D CB -0.238 40.426 40.800 -0.226 0.000 0.966 93 D HN 0.379 nan 8.370 nan 0.000 0.476 94 W N 1.203 122.493 121.300 -0.016 0.000 3.003 94 W HA 0.038 4.700 4.660 0.004 0.000 0.257 94 W C 0.557 177.073 176.519 -0.005 0.000 1.308 94 W CA -0.529 56.797 57.345 -0.031 0.000 1.529 94 W CB 0.217 29.634 29.460 -0.071 0.000 1.115 94 W HN -0.226 nan 8.180 nan 0.000 0.659 95 D N 0.273 120.794 120.400 0.202 0.000 2.349 95 D HA 0.213 4.855 4.640 0.004 0.000 0.266 95 D C 1.209 177.589 176.300 0.134 0.000 1.293 95 D CA 1.657 55.764 54.000 0.178 0.000 0.926 95 D CB 0.408 41.349 40.800 0.236 0.000 1.090 95 D HN 0.299 nan 8.370 nan 0.000 0.502 96 G N 2.542 111.419 108.800 0.129 0.000 2.253 96 G HA2 -0.216 3.747 3.960 0.004 0.000 0.209 96 G HA3 -0.216 3.747 3.960 0.004 0.000 0.209 96 G C 0.358 175.312 174.900 0.090 0.000 0.997 96 G CA -0.013 45.145 45.100 0.097 0.000 0.640 96 G HN 0.554 nan 8.290 nan 0.000 0.496 97 V N 3.038 123.019 119.914 0.112 0.000 2.637 97 V HA 0.416 4.538 4.120 0.004 0.000 0.296 97 V C 1.021 177.206 176.094 0.152 0.000 1.046 97 V CA 0.606 62.978 62.300 0.120 0.000 1.066 97 V CB 1.453 33.377 31.823 0.169 0.000 0.968 97 V HN 0.585 nan 8.190 nan 0.000 0.483 98 K N 4.153 124.630 120.400 0.129 0.000 2.090 98 K HA 0.557 4.880 4.320 0.004 0.000 0.249 98 K C 0.722 177.419 176.600 0.160 0.000 0.995 98 K CA 0.259 56.623 56.287 0.130 0.000 0.914 98 K CB 1.188 33.748 32.500 0.100 0.000 1.057 98 K HN 1.008 nan 8.250 nan 0.000 0.462 99 G N 2.019 110.909 108.800 0.151 0.000 2.198 99 G HA2 -0.263 3.700 3.960 0.004 0.000 0.257 99 G HA3 -0.263 3.700 3.960 0.004 0.000 0.257 99 G C 0.307 175.311 174.900 0.174 0.000 1.042 99 G CA 0.594 45.779 45.100 0.143 0.000 0.791 99 G HN 0.769 nan 8.290 nan 0.000 0.502 100 K N -0.882 119.641 120.400 0.205 0.000 2.504 100 K HA 0.155 4.477 4.320 0.004 0.000 0.195 100 K C 2.376 179.060 176.600 0.140 0.000 1.036 100 K CA 0.648 57.082 56.287 0.245 0.000 0.984 100 K CB -0.005 32.594 32.500 0.165 0.000 0.788 100 K HN 0.380 nan 8.250 nan 0.000 0.488 101 L N 2.293 123.575 121.223 0.099 0.000 2.263 101 L HA -0.232 4.110 4.340 0.004 0.000 0.216 101 L C 2.198 179.024 176.870 -0.073 0.000 1.111 101 L CA 1.733 56.573 54.840 -0.000 0.000 0.773 101 L CB -0.426 41.609 42.059 -0.040 0.000 0.906 101 L HN 0.250 nan 8.230 nan 0.000 0.439 102 Q N -2.676 117.062 119.800 -0.102 0.000 2.435 102 Q HA -0.159 4.184 4.340 0.004 0.000 0.207 102 Q C 1.086 176.880 176.000 -0.343 0.000 0.956 102 Q CA 1.560 57.230 55.803 -0.221 0.000 0.917 102 Q CB -0.478 28.109 28.738 -0.253 0.000 0.997 102 Q HN 0.590 nan 8.270 nan 0.000 0.497 103 H N -0.092 118.933 119.070 -0.074 0.000 2.539 103 H HA 0.239 4.798 4.556 0.004 0.000 0.269 103 H C -0.326 174.935 175.328 -0.112 0.000 0.980 103 H CA -0.522 55.455 56.048 -0.119 0.000 1.152 103 H CB 0.439 30.062 29.762 -0.232 0.000 1.407 103 H HN 0.123 nan 8.280 nan 0.000 0.564 104 L N 2.471 123.680 121.223 -0.022 0.000 2.513 104 L HA 0.020 4.363 4.340 0.004 0.000 0.272 104 L C -0.149 176.750 176.870 0.049 0.000 1.187 104 L CA 0.330 55.164 54.840 -0.010 0.000 0.895 104 L CB 0.421 42.446 42.059 -0.057 0.000 1.147 104 L HN 0.216 nan 8.230 nan 0.000 0.483 105 E N 5.343 125.602 120.200 0.098 0.000 2.175 105 E HA 0.356 4.709 4.350 0.004 0.000 0.278 105 E C -0.568 176.185 176.600 0.255 0.000 0.969 105 E CA -0.803 55.668 56.400 0.118 0.000 0.796 105 E CB 1.631 31.369 29.700 0.063 0.000 1.104 105 E HN 0.531 nan 8.360 nan 0.000 0.395 106 R N 0.000 120.649 120.500 0.249 0.000 2.786 106 R HA 0.000 4.342 4.340 0.004 0.000 0.208 106 R CA 0.000 56.344 56.100 0.407 0.000 0.921 106 R CB 0.000 30.436 30.300 0.227 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535