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 3c6p_1_A DATA FIRST_RESID 8 DATA SEQUENCE LKSXXXXXXX XXEAVALESQ TIAXXXXXXX XXXXXPLPNV TSKILAKVIE DATA SEQUENCE YXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXLILAANY DATA SEQUENCE LNIKNLLDLT CQTVADMIKG KTPEEIRTTF NIKNDFTPEE EEEVRRENQW DATA SEQUENCE AFE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.885 176.870 0.024 0.000 1.165 8 L CA 0.000 54.857 54.840 0.028 0.000 0.813 8 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 K N 0.099 120.515 120.400 0.026 0.000 2.247 9 K HA 0.849 5.169 4.320 0.001 0.000 0.264 9 K C -0.263 176.343 176.600 0.010 0.000 1.034 9 K CA -0.593 55.703 56.287 0.016 0.000 1.129 9 K CB 1.818 34.326 32.500 0.013 0.000 1.646 9 K HN 0.224 nan 8.250 nan 0.000 0.738 21 A N 0.260 123.084 122.820 0.007 0.000 2.766 21 A HA -0.193 4.127 4.320 0.001 0.000 0.199 21 A C 1.363 178.952 177.584 0.007 0.000 1.073 21 A CA 1.745 53.786 52.037 0.006 0.000 1.016 21 A CB -0.742 18.262 19.000 0.007 0.000 0.765 21 A HN 0.341 nan 8.150 nan 0.000 0.562 22 V N -0.657 119.263 119.914 0.010 0.000 2.933 22 V HA 0.531 4.652 4.120 0.001 0.000 0.374 22 V C 1.113 177.220 176.094 0.022 0.000 1.321 22 V CA 0.537 62.845 62.300 0.013 0.000 1.290 22 V CB -0.157 31.672 31.823 0.009 0.000 1.346 22 V HN 0.824 nan 8.190 nan 0.000 0.560 23 A N 0.164 122.995 122.820 0.019 0.000 2.308 23 A HA 0.358 4.678 4.320 0.001 0.000 0.217 23 A C 1.429 179.023 177.584 0.016 0.000 1.216 23 A CA 0.184 52.234 52.037 0.022 0.000 0.864 23 A CB 0.044 19.056 19.000 0.019 0.000 0.902 23 A HN 0.569 nan 8.150 nan 0.000 0.499 24 L N -0.481 120.749 121.223 0.013 0.000 2.592 24 L HA 0.049 4.389 4.340 0.001 0.000 0.227 24 L C 1.854 178.728 176.870 0.008 0.000 1.127 24 L CA 0.105 54.949 54.840 0.007 0.000 0.884 24 L CB -0.118 41.944 42.059 0.004 0.000 1.065 24 L HN 0.229 nan 8.230 nan 0.000 0.457 25 E N 0.165 120.376 120.200 0.019 0.000 2.086 25 E HA -0.226 4.124 4.350 0.001 0.000 0.200 25 E C 1.306 177.913 176.600 0.012 0.000 1.012 25 E CA 1.236 57.652 56.400 0.026 0.000 0.812 25 E CB -0.368 29.363 29.700 0.052 0.000 0.743 25 E HN 0.351 nan 8.360 nan 0.000 0.453 26 S N 1.278 116.980 115.700 0.003 0.000 2.481 26 S HA -0.029 4.441 4.470 0.001 0.000 0.282 26 S C 0.750 175.327 174.600 -0.038 0.000 1.243 26 S CA -0.212 57.974 58.200 -0.023 0.000 1.078 26 S CB 0.913 64.096 63.200 -0.029 0.000 0.916 26 S HN 0.077 nan 8.310 nan 0.000 0.495 27 Q N 3.996 123.768 119.800 -0.047 0.000 2.415 27 Q HA 0.052 4.393 4.340 0.001 0.000 0.206 27 Q C 0.769 176.721 176.000 -0.081 0.000 0.946 27 Q CA 0.662 56.435 55.803 -0.050 0.000 0.951 27 Q CB -0.284 28.430 28.738 -0.039 0.000 1.026 27 Q HN 0.756 nan 8.270 nan 0.000 0.510 28 T N -1.780 112.701 114.554 -0.122 0.000 3.629 28 T HA 0.584 4.934 4.350 0.001 0.000 0.317 28 T C 0.238 174.859 174.700 -0.133 0.000 1.690 28 T CA -0.413 61.578 62.100 -0.181 0.000 1.276 28 T CB -0.005 68.641 68.868 -0.370 0.000 1.205 28 T HN 0.230 nan 8.240 nan 0.000 0.824 29 I N -0.073 120.450 120.570 -0.077 0.000 1.285 29 I HA 0.284 4.454 4.170 0.001 0.000 0.312 29 I C 0.653 176.753 176.117 -0.029 0.000 1.786 29 I CA 0.411 61.684 61.300 -0.044 0.000 2.822 29 I CB -0.831 37.146 38.000 -0.038 0.000 1.934 29 I HN 0.555 nan 8.210 nan 0.000 0.593 44 L N 2.916 124.178 121.223 0.066 0.000 2.305 44 L HA 0.553 4.894 4.340 0.001 0.000 0.284 44 L C -1.436 175.461 176.870 0.046 0.000 1.013 44 L CA -1.460 53.441 54.840 0.102 0.000 0.819 44 L CB 2.135 44.272 42.059 0.130 0.000 1.227 44 L HN 0.077 nan 8.230 nan 0.000 0.417 45 P HA 0.064 nan 4.420 nan 0.000 0.221 45 P C 0.352 177.586 177.300 -0.110 0.000 1.152 45 P CA 0.498 63.585 63.100 -0.022 0.000 0.851 45 P CB 0.382 32.084 31.700 0.004 0.000 0.833 46 N N 0.303 118.851 118.700 -0.254 0.000 2.466 46 N HA 0.160 4.900 4.740 0.001 0.000 0.251 46 N C -0.354 174.880 175.510 -0.460 0.000 1.164 46 N CA 0.161 52.954 53.050 -0.428 0.000 0.888 46 N CB 0.205 38.299 38.487 -0.655 0.000 1.177 46 N HN 0.066 nan 8.380 nan 0.000 0.498 47 V N -1.940 117.825 119.914 -0.250 0.000 3.114 47 V HA 0.517 4.637 4.120 0.001 0.000 0.308 47 V C 0.353 176.396 176.094 -0.084 0.000 1.168 47 V CA -0.920 61.288 62.300 -0.152 0.000 1.015 47 V CB 2.018 33.796 31.823 -0.075 0.000 1.050 47 V HN -0.011 nan 8.190 nan 0.000 0.433 48 T N -0.245 114.274 114.554 -0.059 0.000 2.844 48 T HA 0.411 4.761 4.350 0.001 0.000 0.274 48 T C 1.111 175.798 174.700 -0.022 0.000 0.991 48 T CA 0.450 62.527 62.100 -0.039 0.000 0.983 48 T CB 1.843 70.688 68.868 -0.039 0.000 1.310 48 T HN 0.734 nan 8.240 nan 0.000 0.596 49 S N 0.246 115.936 115.700 -0.016 0.000 2.362 49 S HA 0.044 4.515 4.470 0.001 0.000 0.221 49 S C 1.915 176.511 174.600 -0.006 0.000 1.032 49 S CA 0.681 58.876 58.200 -0.008 0.000 0.973 49 S CB -0.284 62.911 63.200 -0.007 0.000 0.849 49 S HN 0.687 nan 8.310 nan 0.000 0.465 50 K N 0.839 121.233 120.400 -0.010 0.000 2.148 50 K HA 0.034 4.354 4.320 0.001 0.000 0.204 50 K C 1.812 178.406 176.600 -0.009 0.000 1.050 50 K CA 0.748 57.030 56.287 -0.008 0.000 0.942 50 K CB -0.190 32.303 32.500 -0.012 0.000 0.724 50 K HN 0.184 nan 8.250 nan 0.000 0.446 51 I N 1.018 121.580 120.570 -0.014 0.000 2.110 51 I HA -0.287 3.883 4.170 0.001 0.000 0.236 51 I C 2.108 178.223 176.117 -0.004 0.000 1.068 51 I CA 1.173 62.464 61.300 -0.016 0.000 1.333 51 I CB -0.270 37.714 38.000 -0.028 0.000 1.054 51 I HN 0.135 nan 8.210 nan 0.000 0.402 52 L N 0.090 121.314 121.223 0.002 0.000 2.103 52 L HA -0.357 3.984 4.340 0.001 0.000 0.215 52 L C 2.640 179.522 176.870 0.020 0.000 1.080 52 L CA 1.611 56.461 54.840 0.016 0.000 0.764 52 L CB -0.587 41.482 42.059 0.018 0.000 0.890 52 L HN 0.379 nan 8.230 nan 0.000 0.435 53 A N -0.220 122.608 122.820 0.015 0.000 1.859 53 A HA -0.300 4.021 4.320 0.001 0.000 0.217 53 A C 2.228 179.828 177.584 0.027 0.000 1.198 53 A CA 2.232 54.281 52.037 0.019 0.000 0.629 53 A CB -0.494 18.514 19.000 0.013 0.000 0.830 53 A HN 0.271 nan 8.150 nan 0.000 0.446 54 K N -0.526 119.885 120.400 0.019 0.000 2.152 54 K HA -0.055 4.265 4.320 0.001 0.000 0.206 54 K C 1.704 178.325 176.600 0.034 0.000 1.048 54 K CA 1.284 57.584 56.287 0.022 0.000 0.933 54 K CB -0.376 32.124 32.500 0.001 0.000 0.721 54 K HN 0.342 nan 8.250 nan 0.000 0.447 55 V N 0.826 120.755 119.914 0.026 0.000 2.379 55 V HA -0.195 3.926 4.120 0.001 0.000 0.245 55 V C 2.016 178.173 176.094 0.105 0.000 1.044 55 V CA 1.286 63.608 62.300 0.036 0.000 1.036 55 V CB -0.411 31.428 31.823 0.028 0.000 0.664 55 V HN 0.231 nan 8.190 nan 0.000 0.453 56 I N 0.154 120.773 120.570 0.081 0.000 2.286 56 I HA -0.157 4.013 4.170 0.001 0.000 0.245 56 I C 2.396 178.569 176.117 0.093 0.000 1.104 56 I CA 1.209 62.558 61.300 0.080 0.000 1.397 56 I CB -1.095 36.935 38.000 0.050 0.000 1.072 56 I HN 0.451 nan 8.210 nan 0.000 0.417 57 E N -0.148 120.105 120.200 0.088 0.000 2.476 57 E HA -0.232 4.118 4.350 0.001 0.000 0.206 57 E C 0.020 176.715 176.600 0.158 0.000 1.079 57 E CA 0.747 57.203 56.400 0.093 0.000 0.891 57 E CB 0.036 29.784 29.700 0.080 0.000 0.821 57 E HN 0.529 nan 8.360 nan 0.000 0.572 102 I N 2.861 123.408 120.570 -0.039 0.000 2.271 102 I HA -0.328 3.843 4.170 0.001 0.000 0.252 102 I C 2.293 178.407 176.117 -0.006 0.000 1.043 102 I CA 2.467 63.751 61.300 -0.025 0.000 1.337 102 I CB -2.476 35.511 38.000 -0.021 0.000 1.024 102 I HN 0.611 nan 8.210 nan 0.000 0.437 103 L N -1.547 119.669 121.223 -0.012 0.000 2.757 103 L HA 0.164 4.505 4.340 0.001 0.000 0.243 103 L C 1.658 178.545 176.870 0.029 0.000 1.182 103 L CA 0.906 55.744 54.840 -0.002 0.000 0.851 103 L CB -1.099 40.943 42.059 -0.028 0.000 0.989 103 L HN 0.403 nan 8.230 nan 0.000 0.457 104 A N -0.385 122.462 122.820 0.045 0.000 1.663 104 A HA 0.636 4.956 4.320 0.001 0.000 0.152 104 A C 2.044 179.687 177.584 0.099 0.000 1.634 104 A CA 0.554 52.643 52.037 0.086 0.000 1.780 104 A CB -0.935 18.080 19.000 0.025 0.000 1.649 104 A HN 0.166 nan 8.150 nan 0.000 1.147 105 A N 0.550 123.388 122.820 0.030 0.000 1.702 105 A HA -0.463 3.857 4.320 0.001 0.000 0.310 105 A C 1.719 179.311 177.584 0.013 0.000 3.541 105 A CA 3.316 55.348 52.037 -0.009 0.000 0.865 105 A CB -1.756 17.219 19.000 -0.042 0.000 0.780 105 A HN 0.745 nan 8.150 nan 0.000 0.575 106 N N -2.971 115.751 118.700 0.038 0.000 2.187 106 N HA -0.017 4.723 4.740 0.001 0.000 0.191 106 N C 1.375 176.932 175.510 0.078 0.000 1.057 106 N CA 1.381 54.460 53.050 0.047 0.000 0.913 106 N CB -0.647 37.872 38.487 0.054 0.000 1.089 106 N HN 0.542 nan 8.380 nan 0.000 0.472 107 Y N 0.478 120.770 120.300 -0.014 0.000 2.666 107 Y HA -0.359 4.192 4.550 0.000 0.000 0.248 107 Y C 1.667 177.562 175.900 -0.009 0.000 1.420 107 Y CA 2.409 60.502 58.100 -0.011 0.000 0.968 107 Y CB -0.835 37.617 38.460 -0.013 0.000 0.760 107 Y HN 0.310 nan 8.280 nan 0.000 0.553 108 L N -1.802 119.375 121.223 -0.076 0.000 2.298 108 L HA 0.048 4.388 4.340 0.001 0.000 0.209 108 L C 1.200 178.001 176.870 -0.114 0.000 1.084 108 L CA 0.995 55.736 54.840 -0.165 0.000 0.816 108 L CB -0.117 41.943 42.059 0.002 0.000 0.967 108 L HN 0.281 nan 8.230 nan 0.000 0.460 109 N N -1.118 117.547 118.700 -0.058 0.000 3.018 109 N HA -0.122 4.618 4.740 0.001 0.000 0.209 109 N C -0.110 175.391 175.510 -0.016 0.000 0.928 109 N CA 0.384 53.410 53.050 -0.040 0.000 1.032 109 N CB -1.341 37.113 38.487 -0.055 0.000 1.036 109 N HN 0.120 nan 8.380 nan 0.000 0.552 110 I N 2.281 122.846 120.570 -0.007 0.000 2.668 110 I HA -0.049 4.121 4.170 0.001 0.000 0.309 110 I C 1.881 178.007 176.117 0.014 0.000 1.195 110 I CA 0.116 61.423 61.300 0.011 0.000 1.919 110 I CB 0.213 38.224 38.000 0.017 0.000 1.551 110 I HN 0.088 nan 8.210 nan 0.000 0.908 111 K N 4.962 125.372 120.400 0.017 0.000 2.286 111 K HA -0.251 4.070 4.320 0.001 0.000 0.203 111 K C 1.080 177.696 176.600 0.025 0.000 1.045 111 K CA 2.272 58.568 56.287 0.016 0.000 0.935 111 K CB -0.386 32.122 32.500 0.014 0.000 0.737 111 K HN 0.673 nan 8.250 nan 0.000 0.460 112 N N 0.446 119.175 118.700 0.049 0.000 2.376 112 N HA -0.091 4.649 4.740 0.001 0.000 0.177 112 N C 1.742 177.285 175.510 0.055 0.000 1.024 112 N CA 0.592 53.688 53.050 0.076 0.000 0.893 112 N CB -0.401 38.165 38.487 0.131 0.000 0.980 112 N HN 0.126 nan 8.380 nan 0.000 0.439 113 L N 0.259 121.476 121.223 -0.010 0.000 2.162 113 L HA 0.265 4.606 4.340 0.001 0.000 0.205 113 L C 1.873 178.689 176.870 -0.090 0.000 1.086 113 L CA 0.943 55.693 54.840 -0.151 0.000 0.778 113 L CB -0.602 41.271 42.059 -0.309 0.000 0.928 113 L HN 0.242 nan 8.230 nan 0.000 0.446 114 L N -0.625 120.572 121.223 -0.043 0.000 2.079 114 L HA -0.265 4.076 4.340 0.001 0.000 0.210 114 L C 1.596 178.461 176.870 -0.009 0.000 1.081 114 L CA 1.835 56.662 54.840 -0.021 0.000 0.752 114 L CB -0.291 41.764 42.059 -0.006 0.000 0.896 114 L HN 0.330 nan 8.230 nan 0.000 0.433 115 D N -0.859 119.541 120.400 0.001 0.000 2.289 115 D HA -0.100 4.540 4.640 0.001 0.000 0.207 115 D C 1.971 178.280 176.300 0.014 0.000 0.966 115 D CA 0.357 54.365 54.000 0.013 0.000 0.868 115 D CB 0.221 41.035 40.800 0.023 0.000 0.943 115 D HN 0.250 nan 8.370 nan 0.000 0.514 116 L N 0.490 121.714 121.223 0.003 0.000 1.973 116 L HA -0.154 4.186 4.340 0.001 0.000 0.208 116 L C 2.218 179.086 176.870 -0.004 0.000 1.073 116 L CA 1.733 56.575 54.840 0.005 0.000 0.746 116 L CB -0.631 41.413 42.059 -0.025 0.000 0.891 116 L HN 0.149 nan 8.230 nan 0.000 0.433 117 T N -2.914 111.626 114.554 -0.024 0.000 2.698 117 T HA -0.209 4.141 4.350 0.001 0.000 0.260 117 T C 1.968 176.672 174.700 0.007 0.000 1.044 117 T CA 1.174 63.264 62.100 -0.016 0.000 1.149 117 T CB -1.401 67.446 68.868 -0.035 0.000 0.864 117 T HN 0.493 nan 8.240 nan 0.000 0.419 118 C N 1.917 121.223 119.300 0.009 0.000 2.398 118 C HA -0.124 4.337 4.460 0.001 0.000 0.279 118 C C 2.971 177.979 174.990 0.029 0.000 1.250 118 C CA 1.254 60.286 59.018 0.024 0.000 1.786 118 C CB -1.378 26.375 27.740 0.020 0.000 2.018 118 C HN 0.707 nan 8.230 nan 0.000 0.494 119 Q N 1.707 121.521 119.800 0.024 0.000 1.994 119 Q HA -0.134 4.207 4.340 0.001 0.000 0.198 119 Q C 2.155 178.173 176.000 0.030 0.000 0.976 119 Q CA 3.182 59.000 55.803 0.026 0.000 0.828 119 Q CB -0.855 27.897 28.738 0.024 0.000 0.894 119 Q HN 0.676 nan 8.270 nan 0.000 0.432 120 T N -1.205 113.366 114.554 0.029 0.000 2.788 120 T HA -0.085 4.266 4.350 0.001 0.000 0.268 120 T C 1.928 176.655 174.700 0.046 0.000 1.044 120 T CA 1.196 63.315 62.100 0.032 0.000 1.139 120 T CB -0.815 68.069 68.868 0.026 0.000 0.867 120 T HN 0.088 nan 8.240 nan 0.000 0.454 121 V N 2.603 122.550 119.914 0.054 0.000 2.252 121 V HA -0.205 3.915 4.120 0.001 0.000 0.249 121 V C 3.160 179.316 176.094 0.104 0.000 1.056 121 V CA 1.826 64.183 62.300 0.094 0.000 1.022 121 V CB -1.490 30.394 31.823 0.102 0.000 0.641 121 V HN 0.656 nan 8.190 nan 0.000 0.445 122 A N -0.458 122.404 122.820 0.070 0.000 2.194 122 A HA -0.294 4.026 4.320 0.001 0.000 0.220 122 A C 1.738 179.344 177.584 0.037 0.000 1.162 122 A CA 2.292 54.356 52.037 0.046 0.000 0.674 122 A CB -0.655 18.363 19.000 0.031 0.000 0.789 122 A HN 0.701 nan 8.150 nan 0.000 0.470 123 D N -1.787 118.641 120.400 0.047 0.000 2.324 123 D HA 0.090 4.730 4.640 0.001 0.000 0.212 123 D C 1.663 177.992 176.300 0.048 0.000 0.984 123 D CA 0.496 54.520 54.000 0.039 0.000 0.885 123 D CB -0.113 40.708 40.800 0.035 0.000 0.996 123 D HN 0.288 nan 8.370 nan 0.000 0.505 124 M N 0.021 119.667 119.600 0.077 0.000 2.337 124 M HA -0.097 4.384 4.480 0.001 0.000 0.261 124 M C 1.420 177.760 176.300 0.067 0.000 1.067 124 M CA 1.223 56.586 55.300 0.104 0.000 1.074 124 M CB -0.088 32.633 32.600 0.202 0.000 1.395 124 M HN 0.114 nan 8.290 nan 0.000 0.431 125 I N -1.700 118.889 120.570 0.030 0.000 2.810 125 I HA -0.070 4.100 4.170 0.001 0.000 0.262 125 I C 0.724 176.830 176.117 -0.018 0.000 1.131 125 I CA 0.065 61.346 61.300 -0.032 0.000 1.453 125 I CB -0.075 37.886 38.000 -0.066 0.000 1.161 125 I HN -0.035 nan 8.210 nan 0.000 0.444 126 K N 2.238 122.637 120.400 -0.001 0.000 2.473 126 K HA 0.000 4.320 4.320 0.001 0.000 0.277 126 K C 0.828 177.428 176.600 0.000 0.000 1.052 126 K CA 1.008 57.295 56.287 0.000 0.000 1.114 126 K CB -0.173 32.332 32.500 0.009 0.000 0.869 126 K HN 0.500 nan 8.250 nan 0.000 0.481 127 G N 3.067 111.865 108.800 -0.003 0.000 2.246 127 G HA2 -0.305 3.655 3.960 0.001 0.000 0.273 127 G HA3 -0.305 3.655 3.960 0.001 0.000 0.273 127 G C -0.400 174.499 174.900 -0.001 0.000 1.055 127 G CA 0.294 45.394 45.100 -0.000 0.000 0.851 127 G HN 0.554 nan 8.290 nan 0.000 0.500 128 K N 0.180 120.574 120.400 -0.009 0.000 2.259 128 K HA 0.611 4.931 4.320 0.001 0.000 0.249 128 K C 0.918 177.509 176.600 -0.015 0.000 0.942 128 K CA -0.208 56.074 56.287 -0.008 0.000 0.816 128 K CB 1.529 34.024 32.500 -0.009 0.000 1.155 128 K HN 0.329 nan 8.250 nan 0.000 0.428 129 T N -0.669 113.880 114.554 -0.009 0.000 2.855 129 T HA 0.038 4.388 4.350 0.001 0.000 0.322 129 T C -1.427 173.262 174.700 -0.018 0.000 1.088 129 T CA -1.094 61.000 62.100 -0.010 0.000 1.104 129 T CB 0.333 69.199 68.868 -0.003 0.000 0.996 129 T HN 0.289 nan 8.240 nan 0.000 0.549 130 P HA -0.181 nan 4.420 nan 0.000 0.214 130 P C 1.430 178.727 177.300 -0.005 0.000 1.163 130 P CA 1.579 64.670 63.100 -0.015 0.000 0.889 130 P CB 0.025 31.720 31.700 -0.008 0.000 0.790 131 E N 0.908 121.112 120.200 0.006 0.000 2.049 131 E HA -0.234 4.116 4.350 0.001 0.000 0.198 131 E C 2.102 178.709 176.600 0.012 0.000 1.007 131 E CA 1.693 58.103 56.400 0.015 0.000 0.809 131 E CB -1.073 28.636 29.700 0.016 0.000 0.749 131 E HN 0.231 nan 8.360 nan 0.000 0.450 132 E N -0.441 119.763 120.200 0.005 0.000 2.219 132 E HA -0.205 4.145 4.350 0.001 0.000 0.198 132 E C 2.201 178.804 176.600 0.006 0.000 0.998 132 E CA 1.276 57.681 56.400 0.009 0.000 0.818 132 E CB -0.189 29.514 29.700 0.005 0.000 0.741 132 E HN 0.410 nan 8.360 nan 0.000 0.477 133 I N 0.721 121.274 120.570 -0.029 0.000 2.206 133 I HA -0.250 3.920 4.170 0.001 0.000 0.239 133 I C 2.610 178.697 176.117 -0.050 0.000 1.078 133 I CA 1.058 62.303 61.300 -0.091 0.000 1.367 133 I CB -0.159 37.723 38.000 -0.196 0.000 1.078 133 I HN 0.027 nan 8.210 nan 0.000 0.413 134 R N 0.048 120.533 120.500 -0.025 0.000 2.120 134 R HA -0.106 4.234 4.340 0.001 0.000 0.234 134 R C 1.982 178.340 176.300 0.097 0.000 1.123 134 R CA 1.629 57.756 56.100 0.045 0.000 0.975 134 R CB -1.394 28.929 30.300 0.039 0.000 0.866 134 R HN 0.163 nan 8.270 nan 0.000 0.446 135 T N 1.493 116.088 114.554 0.070 0.000 2.486 135 T HA -0.204 4.146 4.350 0.001 0.000 0.257 135 T C 1.629 176.395 174.700 0.110 0.000 1.175 135 T CA 2.645 64.789 62.100 0.073 0.000 1.207 135 T CB -0.581 68.317 68.868 0.050 0.000 0.864 135 T HN 0.676 nan 8.240 nan 0.000 0.405 136 T N -0.645 113.983 114.554 0.124 0.000 3.650 136 T HA 0.188 4.538 4.350 0.001 0.000 0.254 136 T C 0.578 175.479 174.700 0.335 0.000 1.130 136 T CA 0.214 62.414 62.100 0.166 0.000 0.984 136 T CB -0.817 68.130 68.868 0.133 0.000 1.039 136 T HN 0.383 nan 8.240 nan 0.000 0.586 137 F N 0.192 120.146 119.950 0.007 0.000 2.041 137 F HA 0.464 4.992 4.527 0.000 0.000 0.210 137 F C 0.434 176.236 175.800 0.003 0.000 1.294 137 F CA -1.349 56.654 58.000 0.005 0.000 1.229 137 F CB 0.988 39.992 39.000 0.007 0.000 1.977 137 F HN 0.205 nan 8.300 nan 0.000 0.117 138 N N 0.363 119.215 118.700 0.253 0.000 2.971 138 N HA 0.188 4.929 4.740 0.001 0.000 0.193 138 N C -1.903 173.676 175.510 0.115 0.000 1.259 138 N CA 0.040 53.163 53.050 0.122 0.000 1.656 138 N CB 0.109 38.623 38.487 0.045 0.000 1.566 138 N HN 0.115 nan 8.380 nan 0.000 0.631 139 I N 0.817 121.470 120.570 0.137 0.000 2.353 139 I HA 0.238 4.408 4.170 0.001 0.000 0.293 139 I C 0.534 176.682 176.117 0.052 0.000 0.992 139 I CA -0.758 60.595 61.300 0.089 0.000 1.268 139 I CB 1.401 39.452 38.000 0.086 0.000 1.387 139 I HN 0.175 nan 8.210 nan 0.000 0.478 140 K N 6.398 126.815 120.400 0.028 0.000 2.379 140 K HA 0.027 4.348 4.320 0.001 0.000 0.284 140 K C 0.108 176.711 176.600 0.006 0.000 1.044 140 K CA -0.341 55.956 56.287 0.016 0.000 0.974 140 K CB 0.569 33.071 32.500 0.003 0.000 0.962 140 K HN 0.544 nan 8.250 nan 0.000 0.474 141 N N 4.146 122.863 118.700 0.027 0.000 2.417 141 N HA -0.121 4.620 4.740 0.001 0.000 0.272 141 N C -0.588 174.920 175.510 -0.004 0.000 1.304 141 N CA 0.327 53.405 53.050 0.046 0.000 0.906 141 N CB 0.419 38.961 38.487 0.092 0.000 1.135 141 N HN 0.595 nan 8.380 nan 0.000 0.483 142 D N 3.636 123.967 120.400 -0.115 0.000 2.894 142 D HA 0.060 4.700 4.640 0.001 0.000 0.273 142 D C -0.578 175.570 176.300 -0.253 0.000 1.328 142 D CA -0.301 53.599 54.000 -0.167 0.000 0.845 142 D CB -0.947 39.742 40.800 -0.185 0.000 1.072 142 D HN 0.227 nan 8.370 nan 0.000 0.484 143 F N 1.721 121.667 119.950 -0.007 0.000 2.388 143 F HA 0.185 4.713 4.527 0.001 0.000 0.358 143 F C 1.081 176.875 175.800 -0.010 0.000 1.122 143 F CA -1.054 56.940 58.000 -0.010 0.000 1.056 143 F CB 1.760 40.753 39.000 -0.012 0.000 1.155 143 F HN -0.158 nan 8.300 nan 0.000 0.461 144 T N 2.392 117.063 114.554 0.196 0.000 2.829 144 T HA 0.078 4.429 4.350 0.001 0.000 0.293 144 T C -1.814 172.948 174.700 0.103 0.000 0.970 144 T CA -1.432 60.736 62.100 0.112 0.000 1.168 144 T CB 1.015 69.925 68.868 0.071 0.000 0.911 144 T HN 0.319 nan 8.240 nan 0.000 0.535 145 P HA -0.244 nan 4.420 nan 0.000 0.221 145 P C 1.518 178.811 177.300 -0.013 0.000 1.153 145 P CA 1.292 64.400 63.100 0.013 0.000 0.858 145 P CB 0.105 31.810 31.700 0.008 0.000 0.783 146 E N 0.080 120.282 120.200 0.004 0.000 2.038 146 E HA -0.217 4.134 4.350 0.001 0.000 0.195 146 E C 1.863 178.446 176.600 -0.029 0.000 1.000 146 E CA 1.545 57.938 56.400 -0.012 0.000 0.803 146 E CB -0.987 28.715 29.700 0.004 0.000 0.750 146 E HN 0.511 nan 8.360 nan 0.000 0.448 147 E N 0.920 121.129 120.200 0.014 0.000 2.072 147 E HA -0.136 4.214 4.350 0.001 0.000 0.190 147 E C 2.201 178.696 176.600 -0.175 0.000 0.982 147 E CA 0.843 57.252 56.400 0.016 0.000 0.803 147 E CB -0.138 29.697 29.700 0.225 0.000 0.755 147 E HN 0.327 nan 8.360 nan 0.000 0.453 148 E N 1.123 121.179 120.200 -0.240 0.000 2.085 148 E HA -0.267 4.083 4.350 0.001 0.000 0.194 148 E C 2.046 178.471 176.600 -0.292 0.000 0.994 148 E CA 1.675 57.803 56.400 -0.453 0.000 0.801 148 E CB 0.084 29.628 29.700 -0.260 0.000 0.743 148 E HN 0.397 nan 8.360 nan 0.000 0.453 149 E N 0.170 120.262 120.200 -0.181 0.000 2.158 149 E HA -0.176 4.175 4.350 0.001 0.000 0.191 149 E C 2.032 178.512 176.600 -0.200 0.000 0.982 149 E CA 1.072 57.373 56.400 -0.164 0.000 0.823 149 E CB -0.180 29.449 29.700 -0.118 0.000 0.766 149 E HN 0.237 nan 8.360 nan 0.000 0.468 150 E N 0.828 120.918 120.200 -0.184 0.000 2.158 150 E HA -0.104 4.246 4.350 0.001 0.000 0.191 150 E C 2.024 178.506 176.600 -0.197 0.000 0.982 150 E CA 0.835 57.119 56.400 -0.193 0.000 0.823 150 E CB 0.262 29.883 29.700 -0.133 0.000 0.766 150 E HN 0.232 nan 8.360 nan 0.000 0.468 151 V N 1.183 120.982 119.914 -0.192 0.000 2.270 151 V HA -0.229 3.891 4.120 0.001 0.000 0.245 151 V C 2.619 178.621 176.094 -0.154 0.000 1.043 151 V CA 1.981 64.184 62.300 -0.163 0.000 1.014 151 V CB -0.559 31.125 31.823 -0.232 0.000 0.645 151 V HN 0.260 nan 8.190 nan 0.000 0.447 152 R N -0.231 120.154 120.500 -0.192 0.000 2.117 152 R HA -0.256 4.084 4.340 0.001 0.000 0.243 152 R C 2.471 178.666 176.300 -0.176 0.000 1.143 152 R CA 2.194 58.206 56.100 -0.148 0.000 0.968 152 R CB -0.252 29.963 30.300 -0.142 0.000 0.863 152 R HN 0.417 nan 8.270 nan 0.000 0.444 153 R N 0.459 120.772 120.500 -0.312 0.000 2.070 153 R HA -0.153 4.187 4.340 0.001 0.000 0.233 153 R C 2.150 178.151 176.300 -0.497 0.000 1.137 153 R CA 1.995 57.721 56.100 -0.622 0.000 0.945 153 R CB -0.200 29.624 30.300 -0.794 0.000 0.845 153 R HN 0.291 nan 8.270 nan 0.000 0.430 154 E N -0.144 119.876 120.200 -0.300 0.000 2.070 154 E HA -0.236 4.114 4.350 0.001 0.000 0.197 154 E C 1.717 178.261 176.600 -0.092 0.000 1.004 154 E CA 1.627 57.917 56.400 -0.183 0.000 0.805 154 E CB -0.036 29.641 29.700 -0.039 0.000 0.744 154 E HN 0.321 nan 8.360 nan 0.000 0.451 155 N N 0.447 119.182 118.700 0.058 0.000 2.061 155 N HA -0.198 4.542 4.740 0.001 0.000 0.193 155 N C 1.741 177.328 175.510 0.128 0.000 1.030 155 N CA 1.437 54.594 53.050 0.177 0.000 0.856 155 N CB -0.208 38.331 38.487 0.087 0.000 1.023 155 N HN 0.244 nan 8.380 nan 0.000 0.424 156 Q N -1.851 118.008 119.800 0.098 0.000 2.212 156 Q HA 0.007 4.348 4.340 0.001 0.000 0.199 156 Q C 1.431 177.599 176.000 0.279 0.000 0.950 156 Q CA 0.641 56.555 55.803 0.185 0.000 0.863 156 Q CB 0.036 28.910 28.738 0.227 0.000 0.944 156 Q HN 0.438 nan 8.270 nan 0.000 0.465 157 W N -0.553 120.676 121.300 -0.119 0.000 2.523 157 W HA 0.225 4.885 4.660 0.001 0.000 0.278 157 W C 1.914 178.307 176.519 -0.210 0.000 1.236 157 W CA 0.672 57.934 57.345 -0.138 0.000 1.306 157 W CB -0.253 29.128 29.460 -0.132 0.000 1.101 157 W HN 0.098 nan 8.180 nan 0.000 0.577 158 A N -2.408 120.323 122.820 -0.148 0.000 2.108 158 A HA 0.256 4.576 4.320 0.001 0.000 0.206 158 A C 1.332 178.634 177.584 -0.471 0.000 1.212 158 A CA 0.520 52.254 52.037 -0.504 0.000 0.843 158 A CB -0.464 17.899 19.000 -1.061 0.000 0.902 158 A HN 0.178 nan 8.150 nan 0.000 0.477 159 F N -0.269 119.720 119.950 0.066 0.000 2.767 159 F HA 0.322 4.849 4.527 0.000 0.000 0.323 159 F C 0.955 176.775 175.800 0.034 0.000 1.091 159 F CA -0.286 57.738 58.000 0.039 0.000 1.192 159 F CB 0.690 39.706 39.000 0.026 0.000 1.056 159 F HN 0.085 nan 8.300 nan 0.000 0.571 160 E N 0.000 120.301 120.200 0.169 0.000 2.725 160 E HA 0.000 4.350 4.350 0.001 0.000 0.291 160 E CA 0.000 56.468 56.400 0.114 0.000 0.976 160 E CB 0.000 29.755 29.700 0.091 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440