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 1kx3_1_H DATA FIRST_RESID 29 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSAK 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.689 174.700 -0.018 0.000 1.109 29 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 29 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 30 R N 2.721 123.209 120.500 -0.020 0.000 2.474 30 R HA 0.022 4.362 4.340 0.000 0.000 0.275 30 R C -0.059 176.224 176.300 -0.029 0.000 0.945 30 R CA 0.406 56.491 56.100 -0.025 0.000 1.115 30 R CB 0.260 30.544 30.300 -0.027 0.000 0.874 30 R HN 0.213 nan 8.270 nan 0.000 0.421 31 K N 3.782 124.162 120.400 -0.032 0.000 2.572 31 K HA 0.161 4.481 4.320 0.000 0.000 0.244 31 K C -0.826 175.746 176.600 -0.047 0.000 0.965 31 K CA -0.290 55.976 56.287 -0.035 0.000 0.943 31 K CB 1.025 33.509 32.500 -0.027 0.000 1.154 31 K HN 0.527 nan 8.250 nan 0.000 0.447 32 E N 1.017 121.179 120.200 -0.065 0.000 2.343 32 E HA 0.295 4.645 4.350 0.000 0.000 0.269 32 E C -0.170 176.363 176.600 -0.112 0.000 1.047 32 E CA -0.291 56.055 56.400 -0.091 0.000 0.874 32 E CB 1.271 30.899 29.700 -0.121 0.000 1.033 32 E HN 0.633 nan 8.360 nan 0.000 0.409 33 S N 1.269 116.896 115.700 -0.122 0.000 2.643 33 S HA 0.237 4.707 4.470 0.000 0.000 0.270 33 S C -0.736 173.812 174.600 -0.088 0.000 1.166 33 S CA -0.708 57.434 58.200 -0.096 0.000 0.815 33 S CB 0.297 63.498 63.200 0.002 0.000 1.139 33 S HN 0.539 nan 8.310 nan 0.000 0.472 34 Y N 0.977 121.358 120.300 0.134 0.000 2.466 34 Y HA 0.384 4.934 4.550 0.000 0.000 0.272 34 Y C 2.430 178.444 175.900 0.190 0.000 1.169 34 Y CA 0.269 58.532 58.100 0.273 0.000 1.285 34 Y CB -0.340 38.239 38.460 0.198 0.000 1.078 34 Y HN 0.853 nan 8.280 nan 0.000 0.523 35 A N 1.462 124.390 122.820 0.179 0.000 1.896 35 A HA -0.280 4.040 4.320 0.000 0.000 0.220 35 A C 2.190 179.792 177.584 0.030 0.000 1.206 35 A CA 2.463 54.559 52.037 0.098 0.000 0.647 35 A CB -1.155 17.862 19.000 0.028 0.000 0.828 35 A HN 0.646 nan 8.150 nan 0.000 0.455 36 I N -3.714 116.751 120.570 -0.175 0.000 2.361 36 I HA -0.256 3.914 4.170 0.000 0.000 0.251 36 I C 2.272 178.252 176.117 -0.229 0.000 1.133 36 I CA 1.882 63.016 61.300 -0.278 0.000 1.413 36 I CB -0.715 36.995 38.000 -0.484 0.000 1.073 36 I HN 0.399 nan 8.210 nan 0.000 0.424 37 Y N 1.264 121.654 120.300 0.151 0.000 2.337 37 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 37 Y C 2.724 178.713 175.900 0.149 0.000 1.123 37 Y CA 0.773 58.964 58.100 0.151 0.000 1.201 37 Y CB -0.783 37.782 38.460 0.176 0.000 1.011 37 Y HN -0.080 nan 8.280 nan 0.000 0.545 38 V N -0.591 119.497 119.914 0.290 0.000 2.343 38 V HA -0.328 3.792 4.120 0.000 0.000 0.247 38 V C 1.997 178.185 176.094 0.157 0.000 1.051 38 V CA 1.911 64.336 62.300 0.208 0.000 1.036 38 V CB -0.806 31.139 31.823 0.203 0.000 0.654 38 V HN 0.415 nan 8.190 nan 0.000 0.451 39 Y N 1.045 121.378 120.300 0.055 0.000 2.181 39 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 39 Y C 2.502 178.423 175.900 0.035 0.000 1.146 39 Y CA 1.787 59.904 58.100 0.030 0.000 1.164 39 Y CB -0.149 38.310 38.460 -0.003 0.000 0.982 39 Y HN 0.180 nan 8.280 nan 0.000 0.515 40 K N -0.936 119.541 120.400 0.128 0.000 2.097 40 K HA -0.154 4.166 4.320 0.000 0.000 0.206 40 K C 1.943 178.545 176.600 0.003 0.000 1.049 40 K CA 1.622 57.951 56.287 0.069 0.000 0.933 40 K CB -0.376 32.197 32.500 0.121 0.000 0.717 40 K HN 0.170 nan 8.250 nan 0.000 0.442 41 V N 1.563 121.494 119.914 0.029 0.000 2.358 41 V HA -0.214 3.906 4.120 0.000 0.000 0.246 41 V C 2.136 178.197 176.094 -0.054 0.000 1.047 41 V CA 1.253 63.557 62.300 0.005 0.000 1.035 41 V CB -0.395 31.454 31.823 0.042 0.000 0.658 41 V HN 0.260 nan 8.190 nan 0.000 0.452 42 L N 0.432 121.595 121.223 -0.100 0.000 2.012 42 L HA -0.166 4.174 4.340 0.000 0.000 0.210 42 L C 2.401 179.174 176.870 -0.162 0.000 1.073 42 L CA 2.028 56.785 54.840 -0.139 0.000 0.748 42 L CB -0.817 41.095 42.059 -0.246 0.000 0.891 42 L HN 0.126 nan 8.230 nan 0.000 0.431 43 K N -0.204 120.052 120.400 -0.241 0.000 2.147 43 K HA -0.160 4.160 4.320 0.000 0.000 0.205 43 K C 2.126 178.671 176.600 -0.091 0.000 1.049 43 K CA 1.478 57.664 56.287 -0.168 0.000 0.936 43 K CB -0.417 31.987 32.500 -0.159 0.000 0.722 43 K HN 0.609 nan 8.250 nan 0.000 0.446 44 Q N -0.008 119.744 119.800 -0.080 0.000 2.083 44 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 44 Q C 2.075 178.012 176.000 -0.105 0.000 0.969 44 Q CA 1.101 56.864 55.803 -0.066 0.000 0.838 44 Q CB 0.127 28.837 28.738 -0.046 0.000 0.900 44 Q HN 0.039 nan 8.270 nan 0.000 0.436 45 V N -0.393 119.435 119.914 -0.143 0.000 2.535 45 V HA -0.086 4.034 4.120 0.000 0.000 0.246 45 V C 0.502 176.313 176.094 -0.471 0.000 1.045 45 V CA 1.093 63.224 62.300 -0.282 0.000 1.058 45 V CB -0.021 31.642 31.823 -0.266 0.000 0.689 45 V HN 0.329 nan 8.190 nan 0.000 0.461 46 H N -1.172 117.856 119.070 -0.069 0.000 2.651 46 H HA 0.257 4.813 4.556 0.000 0.000 0.252 46 H C -2.071 173.212 175.328 -0.075 0.000 1.365 46 H CA -1.592 54.418 56.048 -0.063 0.000 1.539 46 H CB 1.439 31.163 29.762 -0.063 0.000 1.621 46 H HN 0.163 nan 8.280 nan 0.000 0.526 47 P HA -0.148 nan 4.420 nan 0.000 0.217 47 P C 0.528 177.832 177.300 0.006 0.000 1.151 47 P CA 1.423 64.520 63.100 -0.004 0.000 0.849 47 P CB 0.449 32.148 31.700 -0.003 0.000 0.787 48 D N -1.696 118.720 120.400 0.026 0.000 2.615 48 D HA 0.106 4.746 4.640 0.000 0.000 0.236 48 D C -0.113 176.192 176.300 0.009 0.000 1.233 48 D CA 0.366 54.377 54.000 0.018 0.000 0.829 48 D CB 0.105 40.915 40.800 0.018 0.000 1.024 48 D HN 0.107 nan 8.370 nan 0.000 0.490 49 T N 0.112 114.667 114.554 0.002 0.000 2.807 49 T HA 0.572 4.922 4.350 0.000 0.000 0.279 49 T C 0.536 175.227 174.700 -0.015 0.000 0.993 49 T CA -0.623 61.463 62.100 -0.024 0.000 0.970 49 T CB 2.376 71.205 68.868 -0.066 0.000 0.950 49 T HN 0.071 nan 8.240 nan 0.000 0.441 50 G N 1.254 110.064 108.800 0.017 0.000 2.642 50 G HA2 0.820 4.780 3.960 0.000 0.000 0.291 50 G HA3 0.820 4.780 3.960 0.000 0.000 0.291 50 G C -1.240 173.703 174.900 0.072 0.000 1.345 50 G CA -0.672 44.479 45.100 0.086 0.000 1.043 50 G HN 0.791 nan 8.290 nan 0.000 0.528 51 I N -0.138 120.510 120.570 0.130 0.000 2.644 51 I HA 0.389 4.559 4.170 0.000 0.000 0.291 51 I C 0.306 176.472 176.117 0.082 0.000 1.180 51 I CA -0.715 60.640 61.300 0.091 0.000 1.040 51 I CB 2.042 40.110 38.000 0.113 0.000 1.255 51 I HN 0.714 nan 8.210 nan 0.000 0.422 52 S N 4.186 119.913 115.700 0.046 0.000 2.608 52 S HA 0.232 4.702 4.470 0.000 0.000 0.261 52 S C 0.968 175.588 174.600 0.034 0.000 1.314 52 S CA 0.039 58.259 58.200 0.033 0.000 0.992 52 S CB 1.628 64.839 63.200 0.019 0.000 0.935 52 S HN 0.706 nan 8.310 nan 0.000 0.564 53 S N 1.162 116.875 115.700 0.022 0.000 2.353 53 S HA -0.113 4.357 4.470 0.000 0.000 0.222 53 S C 1.881 176.497 174.600 0.026 0.000 1.035 53 S CA 1.565 59.776 58.200 0.019 0.000 1.025 53 S CB -0.542 62.663 63.200 0.008 0.000 0.902 53 S HN 0.757 nan 8.310 nan 0.000 0.440 54 K N 1.052 121.465 120.400 0.021 0.000 2.063 54 K HA -0.050 4.270 4.320 0.000 0.000 0.208 54 K C 2.332 178.949 176.600 0.029 0.000 1.048 54 K CA 1.240 57.540 56.287 0.023 0.000 0.928 54 K CB -0.314 32.196 32.500 0.016 0.000 0.713 54 K HN 0.338 nan 8.250 nan 0.000 0.442 55 A N 1.036 123.872 122.820 0.027 0.000 1.902 55 A HA -0.193 4.127 4.320 0.000 0.000 0.217 55 A C 2.112 179.723 177.584 0.045 0.000 1.181 55 A CA 1.590 53.644 52.037 0.027 0.000 0.623 55 A CB -0.414 18.598 19.000 0.021 0.000 0.818 55 A HN 0.268 nan 8.150 nan 0.000 0.443 56 M N -0.161 119.474 119.600 0.057 0.000 2.159 56 M HA -0.063 4.417 4.480 0.000 0.000 0.263 56 M C 2.198 178.548 176.300 0.083 0.000 1.063 56 M CA 2.115 57.462 55.300 0.079 0.000 1.110 56 M CB -0.615 32.032 32.600 0.080 0.000 1.374 56 M HN 0.345 nan 8.290 nan 0.000 0.411 57 S N -0.248 115.492 115.700 0.065 0.000 2.399 57 S HA -0.065 4.405 4.470 0.000 0.000 0.231 57 S C 1.884 176.533 174.600 0.081 0.000 1.022 57 S CA 1.346 59.587 58.200 0.068 0.000 0.983 57 S CB -0.494 62.735 63.200 0.048 0.000 0.803 57 S HN 0.603 nan 8.310 nan 0.000 0.480 58 I N 1.175 121.788 120.570 0.070 0.000 2.252 58 I HA -0.163 4.007 4.170 0.000 0.000 0.245 58 I C 2.425 178.611 176.117 0.115 0.000 1.102 58 I CA 0.990 62.336 61.300 0.077 0.000 1.385 58 I CB -0.264 37.762 38.000 0.044 0.000 1.064 58 I HN 0.341 nan 8.210 nan 0.000 0.414 59 M N -0.001 119.663 119.600 0.107 0.000 2.159 59 M HA -0.191 4.289 4.480 0.000 0.000 0.263 59 M C 2.024 178.453 176.300 0.215 0.000 1.063 59 M CA 1.586 56.978 55.300 0.153 0.000 1.110 59 M CB -1.666 31.004 32.600 0.117 0.000 1.374 59 M HN 0.248 nan 8.290 nan 0.000 0.411 60 N N 0.452 119.261 118.700 0.182 0.000 2.120 60 N HA -0.091 4.649 4.740 0.000 0.000 0.188 60 N C 1.640 177.259 175.510 0.182 0.000 1.024 60 N CA 1.688 54.864 53.050 0.210 0.000 0.852 60 N CB 0.001 38.596 38.487 0.180 0.000 1.003 60 N HN 0.161 nan 8.380 nan 0.000 0.424 61 S N -0.421 115.372 115.700 0.155 0.000 2.356 61 S HA -0.102 4.368 4.470 0.000 0.000 0.223 61 S C 1.586 176.275 174.600 0.148 0.000 1.032 61 S CA 0.935 59.214 58.200 0.132 0.000 1.005 61 S CB -0.547 62.723 63.200 0.117 0.000 0.867 61 S HN 0.486 nan 8.310 nan 0.000 0.449 62 F N 2.567 122.535 119.950 0.030 0.000 2.069 62 F HA -0.164 4.363 4.527 0.000 0.000 0.298 62 F C 2.128 177.921 175.800 -0.011 0.000 1.113 62 F CA 1.273 59.280 58.000 0.012 0.000 1.214 62 F CB -0.708 38.296 39.000 0.006 0.000 0.978 62 F HN -0.026 nan 8.300 nan 0.000 0.474 63 V N 0.986 120.852 119.914 -0.081 0.000 2.343 63 V HA -0.324 3.796 4.120 0.000 0.000 0.247 63 V C 2.273 178.208 176.094 -0.266 0.000 1.051 63 V CA 2.172 64.264 62.300 -0.347 0.000 1.036 63 V CB -0.885 30.637 31.823 -0.501 0.000 0.654 63 V HN 0.391 nan 8.190 nan 0.000 0.451 64 N N 0.097 118.758 118.700 -0.065 0.000 2.166 64 N HA -0.169 4.571 4.740 0.000 0.000 0.186 64 N C 1.671 177.211 175.510 0.050 0.000 1.019 64 N CA 1.706 54.786 53.050 0.050 0.000 0.856 64 N CB -0.343 38.203 38.487 0.097 0.000 0.993 64 N HN 0.589 nan 8.380 nan 0.000 0.426 65 D N 0.532 120.914 120.400 -0.029 0.000 2.084 65 D HA -0.065 4.575 4.640 0.000 0.000 0.196 65 D C 1.938 178.180 176.300 -0.097 0.000 0.985 65 D CA 0.695 54.673 54.000 -0.038 0.000 0.826 65 D CB -0.056 40.724 40.800 -0.033 0.000 0.978 65 D HN -0.087 nan 8.370 nan 0.000 0.456 66 V N 0.442 120.194 119.914 -0.271 0.000 2.407 66 V HA -0.178 3.942 4.120 0.000 0.000 0.248 66 V C 2.265 178.275 176.094 -0.140 0.000 1.055 66 V CA 1.697 63.827 62.300 -0.283 0.000 1.049 66 V CB -0.803 30.698 31.823 -0.537 0.000 0.662 66 V HN 0.251 nan 8.190 nan 0.000 0.455 67 F N 1.454 121.269 119.950 -0.225 0.000 2.069 67 F HA -0.240 4.287 4.527 0.000 0.000 0.298 67 F C 2.424 178.172 175.800 -0.086 0.000 1.113 67 F CA 2.336 60.253 58.000 -0.138 0.000 1.214 67 F CB -0.196 38.749 39.000 -0.092 0.000 0.978 67 F HN 0.205 nan 8.300 nan 0.000 0.474 68 E N -0.023 120.290 120.200 0.188 0.000 2.077 68 E HA -0.218 4.132 4.350 0.000 0.000 0.193 68 E C 2.299 178.859 176.600 -0.067 0.000 0.989 68 E CA 1.335 57.783 56.400 0.079 0.000 0.800 68 E CB -0.218 29.557 29.700 0.125 0.000 0.746 68 E HN 0.476 nan 8.360 nan 0.000 0.452 69 R N 0.429 120.887 120.500 -0.070 0.000 2.073 69 R HA -0.085 4.255 4.340 0.000 0.000 0.234 69 R C 2.447 178.674 176.300 -0.121 0.000 1.134 69 R CA 1.104 57.156 56.100 -0.080 0.000 0.952 69 R CB -0.321 29.937 30.300 -0.069 0.000 0.850 69 R HN 0.204 nan 8.270 nan 0.000 0.433 70 I N 0.597 121.065 120.570 -0.171 0.000 2.202 70 I HA -0.247 3.923 4.170 0.000 0.000 0.242 70 I C 2.631 178.603 176.117 -0.242 0.000 1.091 70 I CA 1.201 62.384 61.300 -0.194 0.000 1.368 70 I CB -0.404 37.467 38.000 -0.215 0.000 1.058 70 I HN 0.195 nan 8.210 nan 0.000 0.410 71 A N 0.875 123.474 122.820 -0.368 0.000 1.902 71 A HA -0.132 4.188 4.320 0.000 0.000 0.217 71 A C 2.425 179.887 177.584 -0.204 0.000 1.181 71 A CA 1.920 53.733 52.037 -0.373 0.000 0.623 71 A CB -1.427 17.219 19.000 -0.591 0.000 0.818 71 A HN 0.463 nan 8.150 nan 0.000 0.443 72 G N -0.644 108.065 108.800 -0.151 0.000 2.418 72 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 72 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 72 G C 1.464 176.302 174.900 -0.103 0.000 1.158 72 G CA 1.305 46.349 45.100 -0.095 0.000 0.771 72 G HN 0.563 nan 8.290 nan 0.000 0.545 73 E N 0.681 120.817 120.200 -0.106 0.000 2.077 73 E HA 0.030 4.380 4.350 0.000 0.000 0.193 73 E C 2.714 179.239 176.600 -0.125 0.000 0.989 73 E CA 1.346 57.688 56.400 -0.098 0.000 0.800 73 E CB -0.419 29.236 29.700 -0.076 0.000 0.746 73 E HN 0.305 nan 8.360 nan 0.000 0.452 74 A N -0.182 122.558 122.820 -0.133 0.000 1.930 74 A HA -0.165 4.155 4.320 0.000 0.000 0.217 74 A C 2.361 179.859 177.584 -0.144 0.000 1.175 74 A CA 1.809 53.766 52.037 -0.134 0.000 0.627 74 A CB -0.947 17.966 19.000 -0.144 0.000 0.815 74 A HN 0.316 nan 8.150 nan 0.000 0.443 75 S N -0.469 115.154 115.700 -0.128 0.000 2.359 75 S HA -0.210 4.260 4.470 0.000 0.000 0.224 75 S C 2.210 176.758 174.600 -0.086 0.000 1.035 75 S CA 1.615 59.766 58.200 -0.082 0.000 1.018 75 S CB -0.330 62.860 63.200 -0.016 0.000 0.876 75 S HN 0.625 nan 8.310 nan 0.000 0.448 76 R N 0.259 120.635 120.500 -0.208 0.000 2.081 76 R HA 0.014 4.354 4.340 0.000 0.000 0.235 76 R C 2.439 178.247 176.300 -0.820 0.000 1.131 76 R CA 1.513 57.280 56.100 -0.554 0.000 0.960 76 R CB -0.569 29.387 30.300 -0.572 0.000 0.856 76 R HN 0.402 nan 8.270 nan 0.000 0.436 77 L N 0.163 121.134 121.223 -0.421 0.000 2.012 77 L HA -0.234 4.106 4.340 0.000 0.000 0.210 77 L C 2.655 179.443 176.870 -0.136 0.000 1.073 77 L CA 1.490 56.205 54.840 -0.208 0.000 0.748 77 L CB -0.521 41.484 42.059 -0.090 0.000 0.891 77 L HN 0.287 nan 8.230 nan 0.000 0.431 78 A N -1.277 121.443 122.820 -0.166 0.000 1.902 78 A HA -0.233 4.087 4.320 0.000 0.000 0.217 78 A C 2.124 179.614 177.584 -0.156 0.000 1.181 78 A CA 1.392 53.332 52.037 -0.161 0.000 0.623 78 A CB -0.779 18.085 19.000 -0.227 0.000 0.818 78 A HN 0.441 nan 8.150 nan 0.000 0.443 79 H N -1.739 117.256 119.070 -0.126 0.000 2.321 79 H HA -0.150 4.407 4.556 0.000 0.000 0.300 79 H C 2.038 177.408 175.328 0.069 0.000 1.087 79 H CA 1.988 58.002 56.048 -0.056 0.000 1.319 79 H CB -0.416 29.289 29.762 -0.094 0.000 1.379 79 H HN 0.591 nan 8.280 nan 0.000 0.501 80 Y N 1.206 121.571 120.300 0.108 0.000 2.193 80 Y HA -0.147 4.403 4.550 0.000 0.000 0.285 80 Y C 2.014 177.931 175.900 0.029 0.000 1.166 80 Y CA 0.720 58.852 58.100 0.054 0.000 1.181 80 Y CB -0.552 37.926 38.460 0.031 0.000 0.976 80 Y HN 0.255 nan 8.280 nan 0.000 0.520 81 N N 0.403 119.208 118.700 0.174 0.000 2.313 81 N HA -0.010 4.730 4.740 0.000 0.000 0.207 81 N C -0.177 175.361 175.510 0.047 0.000 1.141 81 N CA 0.096 53.198 53.050 0.087 0.000 0.830 81 N CB 0.045 38.564 38.487 0.053 0.000 1.008 81 N HN 0.260 nan 8.380 nan 0.000 0.481 82 K N 1.028 121.462 120.400 0.058 0.000 3.156 82 K HA -0.183 4.137 4.320 0.000 0.000 0.266 82 K C -0.642 175.951 176.600 -0.012 0.000 0.966 82 K CA 0.686 56.992 56.287 0.031 0.000 0.719 82 K CB -0.619 31.904 32.500 0.039 0.000 1.333 82 K HN 0.181 nan 8.250 nan 0.000 0.468 83 R N -0.489 119.978 120.500 -0.055 0.000 2.637 83 R HA 0.246 4.586 4.340 0.000 0.000 0.291 83 R C 0.811 177.035 176.300 -0.126 0.000 0.963 83 R CA -0.624 55.433 56.100 -0.072 0.000 0.901 83 R CB 1.559 31.819 30.300 -0.067 0.000 1.160 83 R HN -0.010 nan 8.270 nan 0.000 0.457 84 S N 0.170 115.814 115.700 -0.094 0.000 2.527 84 S HA 0.011 4.481 4.470 0.000 0.000 0.222 84 S C 0.453 174.989 174.600 -0.108 0.000 0.985 84 S CA 0.500 58.638 58.200 -0.105 0.000 0.921 84 S CB 0.310 63.477 63.200 -0.056 0.000 0.772 84 S HN 0.522 nan 8.310 nan 0.000 0.529 85 T N 2.197 116.694 114.554 -0.094 0.000 2.797 85 T HA 0.530 4.881 4.350 0.000 0.000 0.279 85 T C -0.352 174.295 174.700 -0.089 0.000 0.991 85 T CA -0.381 61.672 62.100 -0.079 0.000 0.979 85 T CB 1.492 70.329 68.868 -0.051 0.000 0.943 85 T HN 0.078 nan 8.240 nan 0.000 0.444 86 I N 4.110 124.628 120.570 -0.087 0.000 2.297 86 I HA 0.296 4.466 4.170 0.000 0.000 0.291 86 I C 1.060 177.136 176.117 -0.069 0.000 1.033 86 I CA -0.302 60.944 61.300 -0.090 0.000 1.253 86 I CB 0.915 38.855 38.000 -0.099 0.000 1.396 86 I HN 0.760 nan 8.210 nan 0.000 0.476 87 T N 0.683 115.199 114.554 -0.062 0.000 2.870 87 T HA 0.224 4.574 4.350 0.000 0.000 0.277 87 T C 1.242 175.910 174.700 -0.053 0.000 1.000 87 T CA -0.111 61.959 62.100 -0.049 0.000 0.982 87 T CB 1.468 70.314 68.868 -0.036 0.000 1.249 87 T HN 0.520 nan 8.240 nan 0.000 0.589 88 S N -0.225 115.448 115.700 -0.045 0.000 2.419 88 S HA -0.184 4.286 4.470 0.000 0.000 0.235 88 S C 2.036 176.611 174.600 -0.042 0.000 1.019 88 S CA 0.992 59.164 58.200 -0.046 0.000 0.982 88 S CB -0.722 62.458 63.200 -0.034 0.000 0.789 88 S HN 0.773 nan 8.310 nan 0.000 0.490 89 R N 1.170 121.649 120.500 -0.035 0.000 2.075 89 R HA -0.050 4.290 4.340 0.000 0.000 0.232 89 R C 2.043 178.320 176.300 -0.039 0.000 1.126 89 R CA 1.599 57.680 56.100 -0.031 0.000 0.963 89 R CB -0.207 30.079 30.300 -0.024 0.000 0.858 89 R HN 0.382 nan 8.270 nan 0.000 0.435 90 E N 0.281 120.450 120.200 -0.051 0.000 2.106 90 E HA -0.120 4.230 4.350 0.000 0.000 0.192 90 E C 1.762 178.319 176.600 -0.072 0.000 0.984 90 E CA 0.830 57.193 56.400 -0.062 0.000 0.806 90 E CB -0.041 29.611 29.700 -0.080 0.000 0.750 90 E HN 0.284 nan 8.360 nan 0.000 0.458 91 I N 0.786 121.309 120.570 -0.078 0.000 2.226 91 I HA -0.264 3.906 4.170 0.000 0.000 0.245 91 I C 2.431 178.507 176.117 -0.068 0.000 1.100 91 I CA 1.385 62.632 61.300 -0.089 0.000 1.374 91 I CB -1.079 36.866 38.000 -0.091 0.000 1.057 91 I HN 0.250 nan 8.210 nan 0.000 0.413 92 Q N 0.694 120.463 119.800 -0.051 0.000 2.020 92 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 92 Q C 2.167 178.147 176.000 -0.033 0.000 0.982 92 Q CA 2.758 58.538 55.803 -0.037 0.000 0.838 92 Q CB -0.032 28.689 28.738 -0.028 0.000 0.899 92 Q HN 0.405 nan 8.270 nan 0.000 0.423 93 T N 0.673 115.208 114.554 -0.031 0.000 2.746 93 T HA -0.155 4.195 4.350 0.000 0.000 0.267 93 T C 1.784 176.467 174.700 -0.028 0.000 1.039 93 T CA 1.221 63.307 62.100 -0.023 0.000 1.142 93 T CB -0.500 68.358 68.868 -0.016 0.000 0.866 93 T HN 0.497 nan 8.240 nan 0.000 0.444 94 A N 0.964 123.757 122.820 -0.045 0.000 1.908 94 A HA -0.083 4.237 4.320 0.000 0.000 0.218 94 A C 2.589 180.145 177.584 -0.048 0.000 1.181 94 A CA 1.489 53.494 52.037 -0.054 0.000 0.627 94 A CB -1.063 17.885 19.000 -0.086 0.000 0.818 94 A HN 0.366 nan 8.150 nan 0.000 0.445 95 V N 0.010 119.895 119.914 -0.048 0.000 2.343 95 V HA -0.253 3.867 4.120 0.000 0.000 0.247 95 V C 2.628 178.709 176.094 -0.023 0.000 1.051 95 V CA 2.172 64.449 62.300 -0.038 0.000 1.036 95 V CB -0.772 31.031 31.823 -0.034 0.000 0.654 95 V HN 0.519 nan 8.190 nan 0.000 0.451 96 R N -0.576 119.912 120.500 -0.020 0.000 2.148 96 R HA -0.037 4.303 4.340 0.000 0.000 0.227 96 R C 2.202 178.496 176.300 -0.008 0.000 1.103 96 R CA 1.123 57.214 56.100 -0.014 0.000 0.983 96 R CB -0.292 30.000 30.300 -0.013 0.000 0.874 96 R HN 0.441 nan 8.270 nan 0.000 0.451 97 L N 0.087 121.305 121.223 -0.009 0.000 2.131 97 L HA -0.093 4.247 4.340 0.000 0.000 0.206 97 L C 2.156 179.024 176.870 -0.003 0.000 1.087 97 L CA 0.920 55.758 54.840 -0.002 0.000 0.767 97 L CB -0.136 41.925 42.059 0.003 0.000 0.917 97 L HN 0.140 nan 8.230 nan 0.000 0.441 98 L N -0.772 120.445 121.223 -0.011 0.000 2.202 98 L HA 0.040 4.380 4.340 0.000 0.000 0.205 98 L C 0.706 177.576 176.870 -0.000 0.000 1.083 98 L CA 0.245 55.078 54.840 -0.010 0.000 0.790 98 L CB 0.057 42.100 42.059 -0.028 0.000 0.942 98 L HN 0.094 nan 8.230 nan 0.000 0.452 99 L N 0.033 121.257 121.223 0.001 0.000 2.357 99 L HA 0.355 4.696 4.340 0.000 0.000 0.273 99 L C -2.156 174.725 176.870 0.018 0.000 1.080 99 L CA -2.127 52.723 54.840 0.016 0.000 0.803 99 L CB 0.112 42.184 42.059 0.022 0.000 1.174 99 L HN -0.214 nan 8.230 nan 0.000 0.443 100 P HA 0.053 nan 4.420 nan 0.000 0.269 100 P C 0.833 178.145 177.300 0.019 0.000 1.215 100 P CA 0.009 63.123 63.100 0.023 0.000 0.780 100 P CB 0.765 32.483 31.700 0.031 0.000 0.898 101 G N 1.892 110.698 108.800 0.009 0.000 3.331 101 G HA2 -0.415 3.545 3.960 0.000 0.000 0.259 101 G HA3 -0.415 3.545 3.960 0.000 0.000 0.259 101 G C 1.443 176.336 174.900 -0.011 0.000 1.004 101 G CA 1.646 46.744 45.100 -0.002 0.000 0.753 101 G HN 0.572 nan 8.290 nan 0.000 1.125 102 E N -0.263 119.939 120.200 0.003 0.000 2.118 102 E HA -0.065 4.285 4.350 0.000 0.000 0.195 102 E C 2.540 179.175 176.600 0.059 0.000 0.992 102 E CA 0.831 57.230 56.400 -0.003 0.000 0.804 102 E CB -0.389 29.356 29.700 0.075 0.000 0.741 102 E HN 0.295 nan 8.360 nan 0.000 0.458 103 L N 0.106 121.385 121.223 0.093 0.000 2.046 103 L HA -0.056 4.284 4.340 0.000 0.000 0.208 103 L C 2.223 179.137 176.870 0.073 0.000 1.077 103 L CA 2.014 56.926 54.840 0.119 0.000 0.747 103 L CB -1.239 40.874 42.059 0.089 0.000 0.896 103 L HN 0.243 nan 8.230 nan 0.000 0.432 104 A N -0.833 122.002 122.820 0.026 0.000 1.877 104 A HA -0.273 4.047 4.320 0.000 0.000 0.216 104 A C 2.433 180.003 177.584 -0.024 0.000 1.186 104 A CA 1.962 54.001 52.037 0.003 0.000 0.620 104 A CB -0.541 18.453 19.000 -0.009 0.000 0.822 104 A HN 0.425 nan 8.150 nan 0.000 0.443 105 K N -0.984 119.368 120.400 -0.081 0.000 2.032 105 K HA -0.248 4.072 4.320 0.000 0.000 0.209 105 K C 1.838 178.346 176.600 -0.154 0.000 1.048 105 K CA 2.008 58.201 56.287 -0.156 0.000 0.927 105 K CB -0.343 31.998 32.500 -0.265 0.000 0.712 105 K HN 0.713 nan 8.250 nan 0.000 0.441 106 H N -0.700 118.372 119.070 0.004 0.000 2.395 106 H HA 0.033 4.589 4.556 0.000 0.000 0.299 106 H C 1.968 177.298 175.328 0.004 0.000 1.070 106 H CA 1.063 57.114 56.048 0.004 0.000 1.356 106 H CB 0.091 29.857 29.762 0.007 0.000 1.401 106 H HN 0.387 nan 8.280 nan 0.000 0.524 107 A N 0.471 123.360 122.820 0.114 0.000 1.898 107 A HA -0.123 4.197 4.320 0.000 0.000 0.216 107 A C 2.503 180.106 177.584 0.030 0.000 1.181 107 A CA 1.424 53.498 52.037 0.061 0.000 0.620 107 A CB -0.780 18.244 19.000 0.040 0.000 0.819 107 A HN 0.233 nan 8.150 nan 0.000 0.442 108 V N 0.956 120.878 119.914 0.013 0.000 2.343 108 V HA -0.251 3.869 4.120 0.000 0.000 0.247 108 V C 3.068 179.166 176.094 0.007 0.000 1.051 108 V CA 2.463 64.762 62.300 -0.002 0.000 1.036 108 V CB -0.802 31.012 31.823 -0.016 0.000 0.654 108 V HN 0.838 nan 8.190 nan 0.000 0.451 109 S N -0.581 115.129 115.700 0.017 0.000 2.368 109 S HA -0.192 4.278 4.470 0.000 0.000 0.224 109 S C 1.855 176.475 174.600 0.034 0.000 1.029 109 S CA 1.209 59.425 58.200 0.026 0.000 0.988 109 S CB -0.388 62.836 63.200 0.040 0.000 0.838 109 S HN 0.581 nan 8.310 nan 0.000 0.462 110 E N 1.684 121.911 120.200 0.046 0.000 2.077 110 E HA -0.030 4.320 4.350 0.000 0.000 0.193 110 E C 2.305 178.917 176.600 0.020 0.000 0.989 110 E CA 1.271 57.693 56.400 0.036 0.000 0.800 110 E CB -1.124 28.599 29.700 0.040 0.000 0.746 110 E HN 0.681 nan 8.360 nan 0.000 0.452 111 G N 0.494 109.301 108.800 0.012 0.000 2.402 111 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 111 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 111 G C 1.713 176.614 174.900 0.001 0.000 1.162 111 G CA 1.367 46.466 45.100 -0.002 0.000 0.777 111 G HN 0.236 nan 8.290 nan 0.000 0.539 112 T N 0.410 114.967 114.554 0.006 0.000 2.746 112 T HA -0.087 4.263 4.350 0.000 0.000 0.267 112 T C 2.223 176.935 174.700 0.021 0.000 1.039 112 T CA 1.552 63.659 62.100 0.011 0.000 1.142 112 T CB -0.149 68.725 68.868 0.009 0.000 0.866 112 T HN 0.430 nan 8.240 nan 0.000 0.444 113 K N 1.223 121.637 120.400 0.023 0.000 2.032 113 K HA -0.078 4.242 4.320 0.000 0.000 0.209 113 K C 2.458 179.081 176.600 0.038 0.000 1.048 113 K CA 1.396 57.701 56.287 0.029 0.000 0.927 113 K CB -0.353 32.164 32.500 0.029 0.000 0.712 113 K HN 0.272 nan 8.250 nan 0.000 0.441 114 A N 0.548 123.388 122.820 0.033 0.000 1.930 114 A HA -0.077 4.243 4.320 0.000 0.000 0.217 114 A C 2.205 179.831 177.584 0.070 0.000 1.175 114 A CA 1.529 53.591 52.037 0.043 0.000 0.627 114 A CB -0.457 18.552 19.000 0.014 0.000 0.815 114 A HN 0.196 nan 8.150 nan 0.000 0.443 115 V N -0.440 119.504 119.914 0.049 0.000 2.548 115 V HA -0.169 3.951 4.120 0.000 0.000 0.249 115 V C 2.672 178.843 176.094 0.128 0.000 1.055 115 V CA 2.265 64.613 62.300 0.081 0.000 1.065 115 V CB -1.013 30.830 31.823 0.034 0.000 0.681 115 V HN 0.598 nan 8.190 nan 0.000 0.462 116 T N -0.220 114.383 114.554 0.080 0.000 2.639 116 T HA -0.243 4.107 4.350 0.000 0.000 0.261 116 T C 1.958 176.702 174.700 0.074 0.000 1.053 116 T CA 1.915 64.053 62.100 0.064 0.000 1.158 116 T CB -0.218 68.674 68.868 0.041 0.000 0.863 116 T HN 0.398 nan 8.240 nan 0.000 0.413 117 K N -0.161 120.284 120.400 0.075 0.000 2.059 117 K HA -0.238 4.082 4.320 0.000 0.000 0.212 117 K C 2.212 178.866 176.600 0.091 0.000 1.050 117 K CA 1.811 58.140 56.287 0.069 0.000 0.927 117 K CB -0.426 32.115 32.500 0.070 0.000 0.714 117 K HN 0.418 nan 8.250 nan 0.000 0.447 118 Y N 1.294 121.597 120.300 0.005 0.000 2.128 118 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 118 Y C 2.189 178.091 175.900 0.004 0.000 1.154 118 Y CA 2.339 60.441 58.100 0.005 0.000 1.149 118 Y CB -0.630 37.833 38.460 0.004 0.000 0.976 118 Y HN 0.059 nan 8.280 nan 0.000 0.505 119 T N -0.274 114.320 114.554 0.066 0.000 2.881 119 T HA -0.093 4.257 4.350 0.000 0.000 0.270 119 T C 0.781 175.427 174.700 -0.090 0.000 1.068 119 T CA 1.363 63.439 62.100 -0.039 0.000 1.131 119 T CB -0.320 68.586 68.868 0.063 0.000 0.871 119 T HN 0.163 nan 8.240 nan 0.000 0.479 120 S N 1.800 117.466 115.700 -0.057 0.000 2.921 120 S HA 0.677 5.147 4.470 0.000 0.000 0.244 120 S C -0.262 174.294 174.600 -0.073 0.000 1.291 120 S CA -0.620 57.549 58.200 -0.051 0.000 1.010 120 S CB 0.410 63.600 63.200 -0.018 0.000 1.255 120 S HN 0.495 nan 8.310 nan 0.000 0.492 121 A N 3.312 126.064 122.820 -0.113 0.000 2.528 121 A HA 0.404 4.724 4.320 0.000 0.000 0.306 121 A C -0.165 177.345 177.584 -0.123 0.000 1.042 121 A CA -1.262 50.708 52.037 -0.111 0.000 0.950 121 A CB 0.610 19.532 19.000 -0.130 0.000 1.374 121 A HN 0.621 nan 8.150 nan 0.000 0.387 122 K N 0.000 120.353 120.400 -0.078 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 122 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543