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 2pyo_1_D DATA FIRST_RESID 28 DATA SEQUENCE RKRKESYAIY IYKVLKQVHP DTGISSKAMS IMNSFVNDIF ERIAAEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSSK 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.293 176.300 -0.012 0.000 0.893 28 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 28 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 29 K N 1.077 121.470 120.400 -0.013 0.000 6.826 29 K HA -0.160 4.160 4.320 -0.000 0.000 0.788 29 K C -1.295 175.294 176.600 -0.018 0.000 2.287 29 K CA 0.900 57.178 56.287 -0.014 0.000 1.704 29 K CB -0.286 32.206 32.500 -0.013 0.000 2.053 29 K HN 0.305 nan 8.250 nan 0.000 0.296 30 R N 3.195 123.683 120.500 -0.020 0.000 2.500 30 R HA 0.225 4.565 4.340 -0.000 0.000 0.299 30 R C -1.339 174.942 176.300 -0.031 0.000 1.038 30 R CA -0.729 55.355 56.100 -0.025 0.000 0.903 30 R CB 1.230 31.515 30.300 -0.026 0.000 1.177 30 R HN 0.463 nan 8.270 nan 0.000 0.455 31 K N 4.444 124.824 120.400 -0.033 0.000 2.464 31 K HA 0.164 4.484 4.320 -0.000 0.000 0.252 31 K C -0.624 175.946 176.600 -0.051 0.000 1.000 31 K CA -0.548 55.715 56.287 -0.039 0.000 0.951 31 K CB 0.925 33.408 32.500 -0.029 0.000 1.183 31 K HN 0.615 nan 8.250 nan 0.000 0.445 32 E N 2.221 122.377 120.200 -0.073 0.000 2.366 32 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 32 E C -0.477 176.039 176.600 -0.139 0.000 1.051 32 E CA -0.714 55.627 56.400 -0.098 0.000 0.884 32 E CB 1.300 30.929 29.700 -0.118 0.000 1.006 32 E HN 0.503 nan 8.360 nan 0.000 0.417 33 S N 1.366 116.986 115.700 -0.133 0.000 2.794 33 S HA 0.282 4.752 4.470 -0.000 0.000 0.299 33 S C -0.433 174.089 174.600 -0.130 0.000 1.179 33 S CA -0.864 57.254 58.200 -0.138 0.000 0.838 33 S CB 0.245 63.447 63.200 0.004 0.000 1.206 33 S HN 0.594 nan 8.310 nan 0.000 0.523 34 Y N 0.340 120.721 120.300 0.135 0.000 2.468 34 Y HA 0.453 5.003 4.550 0.000 0.000 0.268 34 Y C 2.380 178.435 175.900 0.258 0.000 1.177 34 Y CA 0.035 58.297 58.100 0.271 0.000 1.265 34 Y CB -0.326 38.225 38.460 0.152 0.000 1.103 34 Y HN 0.829 nan 8.280 nan 0.000 0.522 35 A N 1.317 124.287 122.820 0.250 0.000 1.927 35 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 35 A C 2.147 179.789 177.584 0.098 0.000 1.185 35 A CA 2.379 54.507 52.037 0.153 0.000 0.639 35 A CB -1.067 17.974 19.000 0.068 0.000 0.820 35 A HN 0.668 nan 8.150 nan 0.000 0.451 36 I N -4.191 116.341 120.570 -0.063 0.000 2.394 36 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 36 I C 2.241 178.243 176.117 -0.190 0.000 1.136 36 I CA 1.544 62.719 61.300 -0.208 0.000 1.425 36 I CB -0.616 37.118 38.000 -0.442 0.000 1.079 36 I HN 0.320 nan 8.210 nan 0.000 0.425 37 Y N 1.401 121.793 120.300 0.154 0.000 2.286 37 Y HA 0.092 4.642 4.550 -0.000 0.000 0.293 37 Y C 2.478 178.464 175.900 0.142 0.000 1.124 37 Y CA 0.946 59.134 58.100 0.147 0.000 1.178 37 Y CB -0.492 38.067 38.460 0.165 0.000 1.010 37 Y HN 0.064 nan 8.280 nan 0.000 0.536 38 I N -1.212 119.538 120.570 0.299 0.000 2.315 38 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 38 I C 2.171 178.392 176.117 0.174 0.000 1.117 38 I CA 1.411 62.840 61.300 0.214 0.000 1.404 38 I CB -0.378 37.749 38.000 0.212 0.000 1.071 38 I HN 0.189 nan 8.210 nan 0.000 0.419 39 Y N 1.962 122.300 120.300 0.064 0.000 2.145 39 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 39 Y C 2.483 178.402 175.900 0.032 0.000 1.145 39 Y CA 1.691 59.811 58.100 0.034 0.000 1.148 39 Y CB -0.167 38.292 38.460 -0.001 0.000 0.981 39 Y HN -0.039 nan 8.280 nan 0.000 0.507 40 K N -0.722 119.749 120.400 0.119 0.000 2.044 40 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 40 K C 1.947 178.540 176.600 -0.012 0.000 1.049 40 K CA 2.012 58.326 56.287 0.044 0.000 0.927 40 K CB -0.578 31.978 32.500 0.093 0.000 0.713 40 K HN 0.190 nan 8.250 nan 0.000 0.443 41 V N 1.495 121.428 119.914 0.031 0.000 2.343 41 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 41 V C 2.159 178.232 176.094 -0.035 0.000 1.051 41 V CA 1.412 63.720 62.300 0.013 0.000 1.036 41 V CB -0.427 31.426 31.823 0.049 0.000 0.654 41 V HN 0.273 nan 8.190 nan 0.000 0.451 42 L N 0.330 121.516 121.223 -0.061 0.000 2.046 42 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 42 L C 2.403 179.194 176.870 -0.131 0.000 1.077 42 L CA 1.952 56.743 54.840 -0.082 0.000 0.747 42 L CB -0.784 41.203 42.059 -0.119 0.000 0.896 42 L HN 0.158 nan 8.230 nan 0.000 0.432 43 K N -0.397 119.863 120.400 -0.233 0.000 2.211 43 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 43 K C 2.036 178.574 176.600 -0.104 0.000 1.050 43 K CA 1.401 57.571 56.287 -0.195 0.000 0.945 43 K CB -0.282 32.086 32.500 -0.221 0.000 0.732 43 K HN 0.599 nan 8.250 nan 0.000 0.451 44 Q N 0.432 120.179 119.800 -0.089 0.000 2.079 44 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 44 Q C 2.193 178.128 176.000 -0.109 0.000 0.974 44 Q CA 1.656 57.416 55.803 -0.073 0.000 0.840 44 Q CB -0.072 28.636 28.738 -0.050 0.000 0.898 44 Q HN 0.294 nan 8.270 nan 0.000 0.430 45 V N -3.130 116.694 119.914 -0.151 0.000 2.992 45 V HA 0.049 4.169 4.120 -0.000 0.000 0.250 45 V C 0.506 176.287 176.094 -0.522 0.000 1.090 45 V CA 0.748 62.862 62.300 -0.311 0.000 1.101 45 V CB 0.133 31.765 31.823 -0.317 0.000 0.743 45 V HN 0.245 nan 8.190 nan 0.000 0.468 46 H N 0.246 119.282 119.070 -0.057 0.000 2.651 46 H HA 0.372 4.928 4.556 -0.000 0.000 0.252 46 H C -2.415 172.870 175.328 -0.071 0.000 1.365 46 H CA -1.557 54.459 56.048 -0.053 0.000 1.539 46 H CB 1.571 31.303 29.762 -0.049 0.000 1.621 46 H HN 0.228 nan 8.280 nan 0.000 0.526 47 P HA -0.137 nan 4.420 nan 0.000 0.218 47 P C 0.636 177.935 177.300 -0.002 0.000 1.146 47 P CA 1.398 64.492 63.100 -0.012 0.000 0.813 47 P CB 0.488 32.182 31.700 -0.009 0.000 0.778 48 D N -2.545 117.870 120.400 0.024 0.000 2.501 48 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 48 D C -0.024 176.282 176.300 0.010 0.000 1.202 48 D CA 0.367 54.376 54.000 0.016 0.000 0.829 48 D CB 0.327 41.137 40.800 0.018 0.000 1.023 48 D HN 0.086 nan 8.370 nan 0.000 0.499 49 T N 0.327 114.885 114.554 0.008 0.000 2.795 49 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 49 T C 0.586 175.278 174.700 -0.013 0.000 0.980 49 T CA -0.521 61.568 62.100 -0.019 0.000 1.012 49 T CB 2.202 71.031 68.868 -0.065 0.000 0.936 49 T HN 0.024 nan 8.240 nan 0.000 0.457 50 G N 1.457 110.265 108.800 0.013 0.000 2.583 50 G HA2 0.793 4.753 3.960 -0.000 0.000 0.280 50 G HA3 0.793 4.753 3.960 -0.000 0.000 0.280 50 G C -1.141 173.797 174.900 0.063 0.000 1.376 50 G CA -0.614 44.526 45.100 0.068 0.000 1.043 50 G HN 0.771 nan 8.290 nan 0.000 0.538 51 I N -0.088 120.548 120.570 0.110 0.000 2.680 51 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 51 I C 0.187 176.350 176.117 0.077 0.000 1.244 51 I CA -0.743 60.607 61.300 0.084 0.000 1.042 51 I CB 2.036 40.100 38.000 0.107 0.000 1.277 51 I HN 0.688 nan 8.210 nan 0.000 0.423 52 S N 3.826 119.554 115.700 0.047 0.000 2.579 52 S HA 0.099 4.568 4.470 -0.000 0.000 0.275 52 S C 1.283 175.907 174.600 0.040 0.000 1.345 52 S CA 0.076 58.298 58.200 0.036 0.000 1.031 52 S CB 1.484 64.698 63.200 0.022 0.000 0.892 52 S HN 0.806 nan 8.310 nan 0.000 0.529 53 S N 1.758 117.475 115.700 0.029 0.000 2.442 53 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 53 S C 1.456 176.075 174.600 0.032 0.000 1.007 53 S CA 0.866 59.083 58.200 0.029 0.000 0.965 53 S CB -0.512 62.697 63.200 0.015 0.000 0.773 53 S HN 0.782 nan 8.310 nan 0.000 0.504 54 K N 1.490 121.906 120.400 0.027 0.000 2.031 54 K HA 0.160 4.480 4.320 -0.000 0.000 0.205 54 K C 2.606 179.225 176.600 0.033 0.000 1.049 54 K CA 1.084 57.387 56.287 0.026 0.000 0.939 54 K CB -0.523 31.988 32.500 0.018 0.000 0.717 54 K HN 0.463 nan 8.250 nan 0.000 0.438 55 A N 1.215 124.054 122.820 0.032 0.000 1.902 55 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 55 A C 2.117 179.734 177.584 0.054 0.000 1.181 55 A CA 1.628 53.684 52.037 0.033 0.000 0.623 55 A CB -0.426 18.590 19.000 0.027 0.000 0.818 55 A HN 0.273 nan 8.150 nan 0.000 0.443 56 M N -0.172 119.468 119.600 0.067 0.000 2.213 56 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 56 M C 2.177 178.531 176.300 0.091 0.000 1.062 56 M CA 2.091 57.445 55.300 0.091 0.000 1.105 56 M CB -0.622 32.033 32.600 0.092 0.000 1.385 56 M HN 0.353 nan 8.290 nan 0.000 0.417 57 S N 0.078 115.820 115.700 0.070 0.000 2.368 57 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 57 S C 1.885 176.534 174.600 0.082 0.000 1.029 57 S CA 1.368 59.610 58.200 0.071 0.000 0.988 57 S CB -0.373 62.858 63.200 0.051 0.000 0.838 57 S HN 0.551 nan 8.310 nan 0.000 0.462 58 I N 1.920 122.530 120.570 0.068 0.000 2.127 58 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 58 I C 2.459 178.644 176.117 0.114 0.000 1.075 58 I CA 1.435 62.775 61.300 0.068 0.000 1.334 58 I CB -1.212 36.806 38.000 0.030 0.000 1.040 58 I HN 0.399 nan 8.210 nan 0.000 0.405 59 M N 0.204 119.877 119.600 0.121 0.000 2.149 59 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 59 M C 2.022 178.452 176.300 0.216 0.000 1.064 59 M CA 1.582 56.996 55.300 0.190 0.000 1.102 59 M CB -1.800 30.896 32.600 0.161 0.000 1.369 59 M HN 0.292 nan 8.290 nan 0.000 0.408 60 N N 0.298 119.106 118.700 0.179 0.000 2.244 60 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 60 N C 1.573 177.189 175.510 0.175 0.000 1.016 60 N CA 1.500 54.669 53.050 0.199 0.000 0.866 60 N CB 0.038 38.639 38.487 0.189 0.000 0.980 60 N HN 0.177 nan 8.380 nan 0.000 0.430 61 S N -0.585 115.212 115.700 0.160 0.000 2.383 61 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 61 S C 1.459 176.171 174.600 0.185 0.000 1.026 61 S CA 0.456 58.744 58.200 0.147 0.000 0.981 61 S CB -0.404 62.870 63.200 0.124 0.000 0.818 61 S HN 0.455 nan 8.310 nan 0.000 0.472 62 F N 2.536 122.503 119.950 0.029 0.000 2.102 62 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 62 F C 2.098 177.890 175.800 -0.012 0.000 1.105 62 F CA 0.904 58.912 58.000 0.012 0.000 1.239 62 F CB -0.747 38.259 39.000 0.009 0.000 0.991 62 F HN -0.036 nan 8.300 nan 0.000 0.474 63 V N 0.916 120.746 119.914 -0.139 0.000 2.358 63 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 63 V C 2.360 178.284 176.094 -0.282 0.000 1.047 63 V CA 2.074 64.138 62.300 -0.392 0.000 1.035 63 V CB -0.800 30.747 31.823 -0.461 0.000 0.658 63 V HN 0.381 nan 8.190 nan 0.000 0.452 64 N N 0.081 118.731 118.700 -0.084 0.000 2.166 64 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 64 N C 1.709 177.269 175.510 0.082 0.000 1.019 64 N CA 1.682 54.764 53.050 0.053 0.000 0.856 64 N CB -0.308 38.252 38.487 0.121 0.000 0.993 64 N HN 0.511 nan 8.380 nan 0.000 0.426 65 D N 1.110 121.529 120.400 0.032 0.000 2.097 65 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 65 D C 1.969 178.257 176.300 -0.020 0.000 0.989 65 D CA 0.563 54.585 54.000 0.037 0.000 0.827 65 D CB -0.063 40.780 40.800 0.073 0.000 0.966 65 D HN 0.030 nan 8.370 nan 0.000 0.456 66 I N 0.468 120.948 120.570 -0.151 0.000 2.179 66 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 66 I C 2.395 178.454 176.117 -0.097 0.000 1.088 66 I CA 0.796 61.980 61.300 -0.194 0.000 1.357 66 I CB -1.367 36.392 38.000 -0.401 0.000 1.051 66 I HN 0.089 nan 8.210 nan 0.000 0.409 67 F N 2.186 122.025 119.950 -0.185 0.000 2.069 67 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 67 F C 2.522 178.277 175.800 -0.075 0.000 1.113 67 F CA 2.018 59.944 58.000 -0.123 0.000 1.214 67 F CB -0.323 38.622 39.000 -0.092 0.000 0.978 67 F HN 0.112 nan 8.300 nan 0.000 0.474 68 E N 0.067 120.364 120.200 0.162 0.000 2.058 68 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 68 E C 2.311 178.858 176.600 -0.089 0.000 0.997 68 E CA 1.657 58.088 56.400 0.051 0.000 0.801 68 E CB -0.232 29.551 29.700 0.140 0.000 0.746 68 E HN 0.476 nan 8.360 nan 0.000 0.450 69 R N 0.248 120.706 120.500 -0.069 0.000 2.081 69 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 69 R C 2.419 178.644 176.300 -0.126 0.000 1.131 69 R CA 1.074 57.129 56.100 -0.075 0.000 0.960 69 R CB -0.263 30.008 30.300 -0.048 0.000 0.856 69 R HN 0.221 nan 8.270 nan 0.000 0.436 70 I N 0.428 120.889 120.570 -0.181 0.000 2.286 70 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 70 I C 2.599 178.561 176.117 -0.259 0.000 1.104 70 I CA 1.036 62.214 61.300 -0.203 0.000 1.397 70 I CB -0.358 37.517 38.000 -0.209 0.000 1.072 70 I HN 0.171 nan 8.210 nan 0.000 0.417 71 A N 0.834 123.413 122.820 -0.400 0.000 1.902 71 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 71 A C 2.544 179.990 177.584 -0.229 0.000 1.181 71 A CA 1.868 53.665 52.037 -0.400 0.000 0.623 71 A CB -0.856 17.753 19.000 -0.651 0.000 0.818 71 A HN 0.420 nan 8.150 nan 0.000 0.443 72 A N -0.460 122.253 122.820 -0.178 0.000 1.902 72 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 72 A C 1.988 179.502 177.584 -0.118 0.000 1.181 72 A CA 2.193 54.164 52.037 -0.110 0.000 0.623 72 A CB -0.468 18.490 19.000 -0.070 0.000 0.818 72 A HN 0.524 nan 8.150 nan 0.000 0.443 73 E N 0.150 120.277 120.200 -0.122 0.000 2.072 73 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 73 E C 2.066 178.576 176.600 -0.150 0.000 0.985 73 E CA 1.495 57.823 56.400 -0.119 0.000 0.801 73 E CB -0.489 29.158 29.700 -0.089 0.000 0.750 73 E HN 0.458 nan 8.360 nan 0.000 0.452 74 A N 0.013 122.743 122.820 -0.151 0.000 1.883 74 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 74 A C 2.446 179.930 177.584 -0.168 0.000 1.186 74 A CA 2.130 54.077 52.037 -0.151 0.000 0.624 74 A CB -1.201 17.705 19.000 -0.156 0.000 0.822 74 A HN 0.338 nan 8.150 nan 0.000 0.444 75 S N -0.716 114.889 115.700 -0.159 0.000 2.365 75 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 75 S C 2.212 176.717 174.600 -0.158 0.000 1.039 75 S CA 1.793 59.909 58.200 -0.140 0.000 1.033 75 S CB -0.352 62.806 63.200 -0.071 0.000 0.887 75 S HN 0.610 nan 8.310 nan 0.000 0.447 76 R N 0.041 120.405 120.500 -0.226 0.000 2.081 76 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 76 R C 2.436 178.306 176.300 -0.718 0.000 1.131 76 R CA 1.570 57.365 56.100 -0.508 0.000 0.960 76 R CB -0.503 29.457 30.300 -0.566 0.000 0.856 76 R HN 0.415 nan 8.270 nan 0.000 0.436 77 L N -0.009 120.976 121.223 -0.397 0.000 2.042 77 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 77 L C 2.619 179.404 176.870 -0.141 0.000 1.076 77 L CA 1.405 56.117 54.840 -0.213 0.000 0.749 77 L CB -0.492 41.503 42.059 -0.107 0.000 0.893 77 L HN 0.280 nan 8.230 nan 0.000 0.432 78 A N -1.007 121.704 122.820 -0.181 0.000 1.858 78 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 78 A C 2.161 179.653 177.584 -0.153 0.000 1.190 78 A CA 1.570 53.501 52.037 -0.177 0.000 0.617 78 A CB -0.822 18.024 19.000 -0.257 0.000 0.827 78 A HN 0.423 nan 8.150 nan 0.000 0.443 79 H N -1.513 117.495 119.070 -0.103 0.000 2.321 79 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 79 H C 1.995 177.392 175.328 0.115 0.000 1.087 79 H CA 1.830 57.865 56.048 -0.022 0.000 1.319 79 H CB -0.596 29.137 29.762 -0.048 0.000 1.379 79 H HN 0.768 nan 8.280 nan 0.000 0.501 80 Y N 0.706 121.072 120.300 0.110 0.000 2.298 80 Y HA -0.154 4.396 4.550 0.000 0.000 0.287 80 Y C 1.370 177.289 175.900 0.031 0.000 1.164 80 Y CA 0.383 58.516 58.100 0.055 0.000 1.229 80 Y CB 0.131 38.610 38.460 0.032 0.000 0.977 80 Y HN 0.226 nan 8.280 nan 0.000 0.538 81 N N 0.047 118.851 118.700 0.173 0.000 2.275 81 N HA 0.061 4.801 4.740 -0.000 0.000 0.236 81 N C -0.319 175.224 175.510 0.056 0.000 1.154 81 N CA 0.123 53.228 53.050 0.091 0.000 0.866 81 N CB 0.490 39.012 38.487 0.060 0.000 1.093 81 N HN 0.203 nan 8.380 nan 0.000 0.515 82 K N 0.656 121.099 120.400 0.072 0.000 3.035 82 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 82 K C -0.389 176.215 176.600 0.007 0.000 1.024 82 K CA 0.743 57.059 56.287 0.049 0.000 0.748 82 K CB -0.995 31.532 32.500 0.046 0.000 1.247 82 K HN 0.303 nan 8.250 nan 0.000 0.482 83 R N -0.028 120.456 120.500 -0.028 0.000 2.532 83 R HA 0.247 4.587 4.340 -0.000 0.000 0.295 83 R C 1.058 177.296 176.300 -0.102 0.000 0.968 83 R CA -0.004 56.065 56.100 -0.053 0.000 0.916 83 R CB 1.274 31.542 30.300 -0.053 0.000 1.124 83 R HN 0.249 nan 8.270 nan 0.000 0.463 84 S N -0.662 114.990 115.700 -0.080 0.000 2.539 84 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 84 S C 0.191 174.736 174.600 -0.091 0.000 0.987 84 S CA -0.343 57.800 58.200 -0.096 0.000 0.929 84 S CB 0.512 63.682 63.200 -0.051 0.000 0.832 84 S HN 0.466 nan 8.310 nan 0.000 0.492 85 T N 2.490 116.993 114.554 -0.084 0.000 2.807 85 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 85 T C -0.519 174.130 174.700 -0.084 0.000 0.993 85 T CA -0.459 61.599 62.100 -0.071 0.000 0.970 85 T CB 1.448 70.288 68.868 -0.046 0.000 0.950 85 T HN 0.225 nan 8.240 nan 0.000 0.441 86 I N 4.316 124.835 120.570 -0.085 0.000 2.301 86 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 86 I C 1.131 177.204 176.117 -0.072 0.000 1.046 86 I CA -0.322 60.923 61.300 -0.091 0.000 1.282 86 I CB 0.745 38.683 38.000 -0.103 0.000 1.409 86 I HN 0.747 nan 8.210 nan 0.000 0.484 87 T N 0.802 115.317 114.554 -0.065 0.000 2.922 87 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 87 T C 1.267 175.932 174.700 -0.058 0.000 1.005 87 T CA -0.207 61.862 62.100 -0.053 0.000 0.982 87 T CB 1.518 70.363 68.868 -0.038 0.000 1.158 87 T HN 0.536 nan 8.240 nan 0.000 0.566 88 S N -0.393 115.277 115.700 -0.050 0.000 2.442 88 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 88 S C 2.017 176.590 174.600 -0.045 0.000 1.007 88 S CA 0.795 58.964 58.200 -0.053 0.000 0.965 88 S CB -0.668 62.506 63.200 -0.043 0.000 0.773 88 S HN 0.764 nan 8.310 nan 0.000 0.504 89 R N 1.008 121.485 120.500 -0.038 0.000 2.073 89 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 89 R C 2.123 178.399 176.300 -0.041 0.000 1.120 89 R CA 1.482 57.562 56.100 -0.032 0.000 0.967 89 R CB -0.200 30.085 30.300 -0.024 0.000 0.862 89 R HN 0.369 nan 8.270 nan 0.000 0.436 90 E N 0.473 120.641 120.200 -0.053 0.000 2.051 90 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 90 E C 1.821 178.377 176.600 -0.073 0.000 0.991 90 E CA 1.139 57.501 56.400 -0.065 0.000 0.799 90 E CB -0.110 29.540 29.700 -0.084 0.000 0.748 90 E HN 0.268 nan 8.360 nan 0.000 0.449 91 I N 0.873 121.395 120.570 -0.080 0.000 2.208 91 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 91 I C 2.464 178.539 176.117 -0.070 0.000 1.097 91 I CA 1.535 62.781 61.300 -0.089 0.000 1.363 91 I CB -1.109 36.836 38.000 -0.092 0.000 1.051 91 I HN 0.283 nan 8.210 nan 0.000 0.413 92 Q N 0.617 120.385 119.800 -0.053 0.000 2.050 92 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 92 Q C 2.163 178.141 176.000 -0.036 0.000 0.980 92 Q CA 2.603 58.383 55.803 -0.040 0.000 0.840 92 Q CB 0.013 28.733 28.738 -0.029 0.000 0.898 92 Q HN 0.435 nan 8.270 nan 0.000 0.424 93 T N 0.690 115.223 114.554 -0.034 0.000 2.746 93 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 93 T C 1.782 176.462 174.700 -0.033 0.000 1.039 93 T CA 1.208 63.292 62.100 -0.027 0.000 1.142 93 T CB -0.461 68.395 68.868 -0.020 0.000 0.866 93 T HN 0.489 nan 8.240 nan 0.000 0.444 94 A N 1.041 123.830 122.820 -0.051 0.000 1.883 94 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 94 A C 2.592 180.145 177.584 -0.051 0.000 1.186 94 A CA 1.520 53.521 52.037 -0.060 0.000 0.624 94 A CB -1.138 17.806 19.000 -0.092 0.000 0.822 94 A HN 0.353 nan 8.150 nan 0.000 0.444 95 V N -0.096 119.786 119.914 -0.053 0.000 2.392 95 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 95 V C 2.654 178.732 176.094 -0.027 0.000 1.059 95 V CA 2.296 64.570 62.300 -0.043 0.000 1.051 95 V CB -0.793 31.006 31.823 -0.041 0.000 0.658 95 V HN 0.526 nan 8.190 nan 0.000 0.455 96 R N -0.693 119.793 120.500 -0.024 0.000 2.092 96 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 96 R C 2.223 178.516 176.300 -0.011 0.000 1.119 96 R CA 1.168 57.258 56.100 -0.016 0.000 0.970 96 R CB -0.261 30.031 30.300 -0.014 0.000 0.864 96 R HN 0.423 nan 8.270 nan 0.000 0.440 97 L N 0.161 121.377 121.223 -0.012 0.000 2.179 97 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 97 L C 2.059 178.927 176.870 -0.004 0.000 1.096 97 L CA 0.898 55.736 54.840 -0.004 0.000 0.779 97 L CB -0.068 41.991 42.059 -0.000 0.000 0.922 97 L HN 0.181 nan 8.230 nan 0.000 0.443 98 L N -1.026 120.190 121.223 -0.012 0.000 2.221 98 L HA 0.075 4.415 4.340 -0.000 0.000 0.202 98 L C 0.743 177.613 176.870 0.000 0.000 1.074 98 L CA 0.154 54.988 54.840 -0.010 0.000 0.795 98 L CB 0.126 42.170 42.059 -0.025 0.000 0.960 98 L HN 0.089 nan 8.230 nan 0.000 0.458 99 L N 0.885 122.107 121.223 -0.002 0.000 2.379 99 L HA 0.361 4.701 4.340 -0.000 0.000 0.269 99 L C -2.158 174.718 176.870 0.009 0.000 1.084 99 L CA -1.854 52.992 54.840 0.010 0.000 0.802 99 L CB 0.557 42.623 42.059 0.012 0.000 1.175 99 L HN -0.118 nan 8.230 nan 0.000 0.448 100 P HA 0.173 nan 4.420 nan 0.000 0.282 100 P C 0.503 177.803 177.300 -0.001 0.000 1.259 100 P CA -0.156 62.949 63.100 0.008 0.000 0.826 100 P CB 1.352 33.061 31.700 0.015 0.000 1.064 101 G N 2.428 111.222 108.800 -0.010 0.000 3.652 101 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.270 101 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.270 101 G C 1.238 176.109 174.900 -0.048 0.000 0.886 101 G CA 1.150 46.235 45.100 -0.025 0.000 0.746 101 G HN 0.548 nan 8.290 nan 0.000 1.316 102 E N 0.382 120.552 120.200 -0.050 0.000 2.070 102 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 102 E C 2.858 179.413 176.600 -0.075 0.000 1.004 102 E CA 1.051 57.392 56.400 -0.100 0.000 0.805 102 E CB -0.577 29.101 29.700 -0.036 0.000 0.744 102 E HN 0.569 nan 8.360 nan 0.000 0.451 103 L N 0.258 121.491 121.223 0.017 0.000 2.043 103 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 103 L C 2.469 179.358 176.870 0.032 0.000 1.075 103 L CA 1.316 56.193 54.840 0.062 0.000 0.752 103 L CB -0.598 41.500 42.059 0.065 0.000 0.891 103 L HN 0.095 nan 8.230 nan 0.000 0.432 104 A N 0.209 123.026 122.820 -0.005 0.000 1.851 104 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 104 A C 2.300 179.867 177.584 -0.028 0.000 1.195 104 A CA 1.913 53.942 52.037 -0.013 0.000 0.622 104 A CB -0.472 18.516 19.000 -0.021 0.000 0.831 104 A HN 0.312 nan 8.150 nan 0.000 0.444 105 K N -1.206 119.144 120.400 -0.084 0.000 2.034 105 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 105 K C 2.066 178.625 176.600 -0.068 0.000 1.051 105 K CA 1.842 58.056 56.287 -0.122 0.000 0.931 105 K CB -0.475 31.882 32.500 -0.238 0.000 0.715 105 K HN 0.617 nan 8.250 nan 0.000 0.446 106 H N -0.087 118.984 119.070 0.001 0.000 2.357 106 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 106 H C 2.144 177.471 175.328 -0.002 0.000 1.082 106 H CA 1.365 57.414 56.048 0.001 0.000 1.342 106 H CB -0.392 29.373 29.762 0.005 0.000 1.389 106 H HN 0.287 nan 8.280 nan 0.000 0.511 107 A N 0.678 123.571 122.820 0.121 0.000 1.902 107 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 107 A C 2.834 180.437 177.584 0.031 0.000 1.181 107 A CA 1.637 53.707 52.037 0.056 0.000 0.623 107 A CB -0.870 18.146 19.000 0.027 0.000 0.818 107 A HN 0.223 nan 8.150 nan 0.000 0.443 108 V N -0.130 119.797 119.914 0.023 0.000 2.343 108 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 108 V C 2.803 178.908 176.094 0.019 0.000 1.051 108 V CA 2.310 64.615 62.300 0.008 0.000 1.036 108 V CB -0.725 31.096 31.823 -0.003 0.000 0.654 108 V HN 0.575 nan 8.190 nan 0.000 0.451 109 S N -0.632 115.092 115.700 0.040 0.000 2.348 109 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 109 S C 1.955 176.576 174.600 0.035 0.000 1.033 109 S CA 1.266 59.492 58.200 0.044 0.000 1.010 109 S CB -0.314 62.933 63.200 0.077 0.000 0.891 109 S HN 0.608 nan 8.310 nan 0.000 0.442 110 E N 0.670 120.894 120.200 0.040 0.000 2.160 110 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 110 E C 2.229 178.836 176.600 0.011 0.000 0.991 110 E CA 1.165 57.579 56.400 0.023 0.000 0.810 110 E CB -0.454 29.258 29.700 0.020 0.000 0.742 110 E HN 0.574 nan 8.360 nan 0.000 0.466 111 G N 0.522 109.326 108.800 0.006 0.000 2.395 111 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 111 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 111 G C 1.676 176.575 174.900 -0.002 0.000 1.177 111 G CA 1.072 46.167 45.100 -0.008 0.000 0.794 111 G HN 0.185 nan 8.290 nan 0.000 0.532 112 T N 0.567 115.124 114.554 0.005 0.000 2.720 112 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 112 T C 2.205 176.916 174.700 0.020 0.000 1.037 112 T CA 1.568 63.674 62.100 0.010 0.000 1.144 112 T CB -0.146 68.729 68.868 0.011 0.000 0.864 112 T HN 0.369 nan 8.240 nan 0.000 0.444 113 K N 1.123 121.536 120.400 0.021 0.000 2.009 113 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 113 K C 2.553 179.174 176.600 0.036 0.000 1.049 113 K CA 1.395 57.698 56.287 0.027 0.000 0.929 113 K CB -0.391 32.123 32.500 0.024 0.000 0.714 113 K HN 0.273 nan 8.250 nan 0.000 0.440 114 A N 0.674 123.512 122.820 0.031 0.000 1.940 114 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 114 A C 2.250 179.877 177.584 0.072 0.000 1.176 114 A CA 1.731 53.794 52.037 0.043 0.000 0.631 114 A CB -0.591 18.418 19.000 0.015 0.000 0.814 114 A HN 0.213 nan 8.150 nan 0.000 0.446 115 V N -0.540 119.403 119.914 0.048 0.000 2.323 115 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 115 V C 2.741 178.911 176.094 0.127 0.000 1.041 115 V CA 2.402 64.746 62.300 0.074 0.000 1.025 115 V CB -1.189 30.648 31.823 0.023 0.000 0.656 115 V HN 0.600 nan 8.190 nan 0.000 0.451 116 T N -0.141 114.459 114.554 0.077 0.000 2.720 116 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 116 T C 1.919 176.658 174.700 0.065 0.000 1.037 116 T CA 2.050 64.187 62.100 0.062 0.000 1.144 116 T CB -0.215 68.676 68.868 0.039 0.000 0.864 116 T HN 0.514 nan 8.240 nan 0.000 0.444 117 K N -0.198 120.247 120.400 0.075 0.000 2.155 117 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 117 K C 2.184 178.830 176.600 0.076 0.000 1.052 117 K CA 0.770 57.094 56.287 0.062 0.000 0.948 117 K CB -0.281 32.254 32.500 0.059 0.000 0.728 117 K HN 0.391 nan 8.250 nan 0.000 0.448 118 Y N 1.984 122.286 120.300 0.003 0.000 2.181 118 Y HA -0.225 4.324 4.550 -0.000 0.000 0.288 118 Y C 2.327 178.229 175.900 0.002 0.000 1.146 118 Y CA 2.439 60.541 58.100 0.003 0.000 1.164 118 Y CB -0.579 37.882 38.460 0.002 0.000 0.982 118 Y HN 0.270 nan 8.280 nan 0.000 0.515 119 T N -2.484 112.101 114.554 0.052 0.000 2.995 119 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 119 T C 1.924 176.579 174.700 -0.075 0.000 1.091 119 T CA 0.953 63.034 62.100 -0.031 0.000 1.128 119 T CB -0.941 67.965 68.868 0.063 0.000 0.891 119 T HN 0.433 nan 8.240 nan 0.000 0.492 120 S N 0.720 116.390 115.700 -0.051 0.000 2.595 120 S HA 0.126 4.596 4.470 -0.000 0.000 0.235 120 S C 0.628 175.182 174.600 -0.076 0.000 0.974 120 S CA -0.397 57.776 58.200 -0.045 0.000 0.942 120 S CB -0.535 62.653 63.200 -0.020 0.000 0.766 120 S HN 0.479 nan 8.310 nan 0.000 0.536 121 S N 0.756 116.372 115.700 -0.140 0.000 2.578 121 S HA 0.509 4.979 4.470 -0.000 0.000 0.301 121 S C -0.319 174.183 174.600 -0.164 0.000 1.091 121 S CA -0.968 57.144 58.200 -0.148 0.000 1.032 121 S CB 1.746 64.839 63.200 -0.179 0.000 1.064 121 S HN 0.320 nan 8.310 nan 0.000 0.508 122 K N 0.000 120.333 120.400 -0.112 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 122 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543