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_H 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 56.093 56.100 -0.011 0.000 0.921 28 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 29 K N 1.392 121.784 120.400 -0.014 0.000 2.664 29 K HA 0.326 4.646 4.320 0.000 0.000 0.298 29 K C -1.435 175.154 176.600 -0.019 0.000 1.152 29 K CA -0.630 55.647 56.287 -0.015 0.000 1.038 29 K CB 2.128 34.620 32.500 -0.014 0.000 1.342 29 K HN 0.490 nan 8.250 nan 0.000 0.496 30 R N 2.051 122.538 120.500 -0.021 0.000 2.562 30 R HA 0.446 4.786 4.340 0.000 0.000 0.298 30 R C -1.319 174.963 176.300 -0.030 0.000 0.961 30 R CA -0.738 55.346 56.100 -0.026 0.000 0.881 30 R CB 1.122 31.406 30.300 -0.027 0.000 1.159 30 R HN 0.272 nan 8.270 nan 0.000 0.450 31 K N 3.058 123.437 120.400 -0.035 0.000 2.716 31 K HA 0.163 4.483 4.320 0.000 0.000 0.249 31 K C -1.376 175.193 176.600 -0.052 0.000 1.004 31 K CA -0.548 55.715 56.287 -0.040 0.000 0.968 31 K CB 0.924 33.406 32.500 -0.031 0.000 1.214 31 K HN 0.683 nan 8.250 nan 0.000 0.476 32 E N 1.668 121.824 120.200 -0.072 0.000 2.345 32 E HA 0.588 4.938 4.350 0.000 0.000 0.259 32 E C -0.392 176.131 176.600 -0.128 0.000 1.117 32 E CA -0.845 55.497 56.400 -0.098 0.000 0.913 32 E CB 1.339 30.966 29.700 -0.121 0.000 1.057 32 E HN 0.471 nan 8.360 nan 0.000 0.432 33 S N 0.335 115.950 115.700 -0.142 0.000 2.643 33 S HA 0.214 4.684 4.470 0.000 0.000 0.270 33 S C -0.724 173.798 174.600 -0.131 0.000 1.166 33 S CA -0.859 57.256 58.200 -0.141 0.000 0.815 33 S CB 0.183 63.375 63.200 -0.014 0.000 1.139 33 S HN 0.571 nan 8.310 nan 0.000 0.472 34 Y N 0.922 121.289 120.300 0.112 0.000 2.461 34 Y HA 0.405 4.955 4.550 0.000 0.000 0.277 34 Y C 2.438 178.474 175.900 0.227 0.000 1.182 34 Y CA 0.200 58.435 58.100 0.224 0.000 1.276 34 Y CB -0.473 38.058 38.460 0.118 0.000 1.087 34 Y HN 0.850 nan 8.280 nan 0.000 0.519 35 A N 1.571 124.526 122.820 0.225 0.000 1.881 35 A HA -0.296 4.024 4.320 0.000 0.000 0.219 35 A C 2.198 179.856 177.584 0.123 0.000 1.215 35 A CA 2.564 54.691 52.037 0.149 0.000 0.648 35 A CB -1.196 17.841 19.000 0.062 0.000 0.832 35 A HN 0.660 nan 8.150 nan 0.000 0.455 36 I N -3.885 116.675 120.570 -0.017 0.000 2.335 36 I HA -0.263 3.908 4.170 0.000 0.000 0.251 36 I C 2.305 178.394 176.117 -0.046 0.000 1.129 36 I CA 1.935 63.169 61.300 -0.110 0.000 1.402 36 I CB -0.658 37.139 38.000 -0.338 0.000 1.069 36 I HN 0.378 nan 8.210 nan 0.000 0.424 37 Y N 1.320 121.708 120.300 0.147 0.000 2.263 37 Y HA 0.047 4.597 4.550 0.000 0.000 0.292 37 Y C 2.525 178.510 175.900 0.141 0.000 1.130 37 Y CA 1.041 59.227 58.100 0.142 0.000 1.179 37 Y CB -0.407 38.149 38.460 0.159 0.000 0.998 37 Y HN 0.092 nan 8.280 nan 0.000 0.532 38 I N -1.178 119.586 120.570 0.322 0.000 2.179 38 I HA -0.341 3.829 4.170 0.000 0.000 0.242 38 I C 2.219 178.452 176.117 0.193 0.000 1.088 38 I CA 1.517 62.955 61.300 0.231 0.000 1.357 38 I CB -0.473 37.661 38.000 0.224 0.000 1.051 38 I HN 0.190 nan 8.210 nan 0.000 0.409 39 Y N 2.123 122.475 120.300 0.086 0.000 2.151 39 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 39 Y C 2.483 178.414 175.900 0.052 0.000 1.166 39 Y CA 1.750 59.882 58.100 0.054 0.000 1.163 39 Y CB -0.221 38.252 38.460 0.022 0.000 0.974 39 Y HN 0.016 nan 8.280 nan 0.000 0.511 40 K N -0.852 119.607 120.400 0.097 0.000 2.026 40 K HA -0.159 4.161 4.320 0.000 0.000 0.208 40 K C 1.974 178.563 176.600 -0.018 0.000 1.048 40 K CA 1.797 58.099 56.287 0.025 0.000 0.929 40 K CB -0.543 32.018 32.500 0.102 0.000 0.713 40 K HN 0.181 nan 8.250 nan 0.000 0.439 41 V N 1.893 121.829 119.914 0.037 0.000 2.392 41 V HA -0.243 3.877 4.120 0.000 0.000 0.249 41 V C 2.210 178.290 176.094 -0.022 0.000 1.059 41 V CA 1.430 63.743 62.300 0.023 0.000 1.051 41 V CB -0.485 31.373 31.823 0.059 0.000 0.658 41 V HN 0.268 nan 8.190 nan 0.000 0.455 42 L N 0.471 121.664 121.223 -0.050 0.000 1.994 42 L HA -0.144 4.196 4.340 0.000 0.000 0.208 42 L C 2.471 179.275 176.870 -0.111 0.000 1.071 42 L CA 1.990 56.788 54.840 -0.069 0.000 0.745 42 L CB -0.863 41.126 42.059 -0.117 0.000 0.892 42 L HN 0.148 nan 8.230 nan 0.000 0.431 43 K N -0.273 119.993 120.400 -0.224 0.000 2.113 43 K HA -0.222 4.098 4.320 0.000 0.000 0.208 43 K C 2.071 178.616 176.600 -0.093 0.000 1.047 43 K CA 1.776 57.954 56.287 -0.182 0.000 0.928 43 K CB -0.431 31.935 32.500 -0.224 0.000 0.716 43 K HN 0.607 nan 8.250 nan 0.000 0.446 44 Q N 0.328 120.080 119.800 -0.079 0.000 1.967 44 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 44 Q C 2.263 178.204 176.000 -0.097 0.000 0.985 44 Q CA 2.084 57.849 55.803 -0.063 0.000 0.839 44 Q CB -0.270 28.442 28.738 -0.044 0.000 0.906 44 Q HN 0.326 nan 8.270 nan 0.000 0.423 45 V N -2.551 117.282 119.914 -0.135 0.000 2.667 45 V HA -0.070 4.050 4.120 0.000 0.000 0.252 45 V C 0.554 176.356 176.094 -0.487 0.000 1.065 45 V CA 1.219 63.350 62.300 -0.282 0.000 1.083 45 V CB -0.178 31.476 31.823 -0.281 0.000 0.692 45 V HN 0.295 nan 8.190 nan 0.000 0.468 46 H N -0.049 118.992 119.070 -0.049 0.000 2.808 46 H HA 0.358 4.914 4.556 0.000 0.000 0.268 46 H C -2.414 172.875 175.328 -0.065 0.000 1.306 46 H CA -1.590 54.430 56.048 -0.048 0.000 1.565 46 H CB 1.664 31.400 29.762 -0.044 0.000 1.632 46 H HN 0.233 nan 8.280 nan 0.000 0.525 47 P HA -0.099 nan 4.420 nan 0.000 0.218 47 P C 0.583 177.887 177.300 0.006 0.000 1.148 47 P CA 1.260 64.358 63.100 -0.004 0.000 0.822 47 P CB 0.529 32.227 31.700 -0.003 0.000 0.784 48 D N -1.661 118.758 120.400 0.031 0.000 2.463 48 D HA 0.103 4.743 4.640 0.000 0.000 0.224 48 D C -0.109 176.200 176.300 0.014 0.000 1.174 48 D CA 0.395 54.408 54.000 0.022 0.000 0.829 48 D CB 0.296 41.109 40.800 0.023 0.000 0.993 48 D HN 0.112 nan 8.370 nan 0.000 0.497 49 T N 0.227 114.788 114.554 0.011 0.000 2.807 49 T HA 0.551 4.901 4.350 0.000 0.000 0.279 49 T C 0.474 175.175 174.700 0.002 0.000 0.993 49 T CA -0.623 61.468 62.100 -0.014 0.000 0.970 49 T CB 2.405 71.232 68.868 -0.068 0.000 0.950 49 T HN 0.034 nan 8.240 nan 0.000 0.441 50 G N 1.243 110.059 108.800 0.027 0.000 2.552 50 G HA2 0.790 4.750 3.960 0.000 0.000 0.318 50 G HA3 0.790 4.750 3.960 0.000 0.000 0.318 50 G C -1.218 173.729 174.900 0.078 0.000 1.240 50 G CA -0.677 44.475 45.100 0.087 0.000 1.002 50 G HN 0.803 nan 8.290 nan 0.000 0.493 51 I N 0.098 120.744 120.570 0.127 0.000 2.571 51 I HA 0.397 4.567 4.170 0.000 0.000 0.289 51 I C 0.383 176.549 176.117 0.081 0.000 1.115 51 I CA -0.731 60.626 61.300 0.096 0.000 1.045 51 I CB 1.969 40.044 38.000 0.125 0.000 1.238 51 I HN 0.683 nan 8.210 nan 0.000 0.424 52 S N 4.273 120.003 115.700 0.049 0.000 2.589 52 S HA 0.190 4.660 4.470 0.000 0.000 0.265 52 S C 0.972 175.594 174.600 0.037 0.000 1.342 52 S CA -0.016 58.205 58.200 0.035 0.000 1.005 52 S CB 1.598 64.811 63.200 0.022 0.000 0.909 52 S HN 0.720 nan 8.310 nan 0.000 0.555 53 S N 1.589 117.304 115.700 0.025 0.000 2.359 53 S HA -0.112 4.358 4.470 0.000 0.000 0.224 53 S C 1.849 176.466 174.600 0.029 0.000 1.035 53 S CA 1.501 59.714 58.200 0.023 0.000 1.018 53 S CB -0.480 62.726 63.200 0.010 0.000 0.876 53 S HN 0.768 nan 8.310 nan 0.000 0.448 54 K N 1.258 121.672 120.400 0.024 0.000 2.103 54 K HA -0.043 4.277 4.320 0.000 0.000 0.207 54 K C 2.277 178.896 176.600 0.032 0.000 1.048 54 K CA 1.271 57.573 56.287 0.025 0.000 0.930 54 K CB -0.282 32.228 32.500 0.017 0.000 0.716 54 K HN 0.344 nan 8.250 nan 0.000 0.444 55 A N 0.849 123.689 122.820 0.033 0.000 2.014 55 A HA -0.127 4.193 4.320 0.000 0.000 0.218 55 A C 2.051 179.671 177.584 0.059 0.000 1.163 55 A CA 1.144 53.203 52.037 0.037 0.000 0.652 55 A CB -0.299 18.719 19.000 0.030 0.000 0.808 55 A HN 0.227 nan 8.150 nan 0.000 0.449 56 M N -0.310 119.331 119.600 0.068 0.000 2.156 56 M HA -0.024 4.456 4.480 0.000 0.000 0.264 56 M C 2.193 178.550 176.300 0.094 0.000 1.067 56 M CA 2.038 57.393 55.300 0.092 0.000 1.131 56 M CB -0.726 31.925 32.600 0.085 0.000 1.368 56 M HN 0.319 nan 8.290 nan 0.000 0.416 57 S N 0.042 115.786 115.700 0.072 0.000 2.359 57 S HA -0.115 4.355 4.470 0.000 0.000 0.224 57 S C 1.929 176.582 174.600 0.088 0.000 1.035 57 S CA 1.710 59.954 58.200 0.072 0.000 1.018 57 S CB -0.514 62.716 63.200 0.051 0.000 0.876 57 S HN 0.595 nan 8.310 nan 0.000 0.448 58 I N 1.268 121.884 120.570 0.077 0.000 2.286 58 I HA -0.192 3.978 4.170 0.000 0.000 0.248 58 I C 2.461 178.657 176.117 0.132 0.000 1.115 58 I CA 1.039 62.388 61.300 0.082 0.000 1.392 58 I CB -0.292 37.733 38.000 0.043 0.000 1.065 58 I HN 0.352 nan 8.210 nan 0.000 0.418 59 M N -0.065 119.618 119.600 0.139 0.000 2.229 59 M HA -0.174 4.306 4.480 0.000 0.000 0.264 59 M C 2.015 178.456 176.300 0.235 0.000 1.063 59 M CA 1.543 56.970 55.300 0.213 0.000 1.114 59 M CB -1.542 31.164 32.600 0.177 0.000 1.387 59 M HN 0.252 nan 8.290 nan 0.000 0.420 60 N N 0.397 119.210 118.700 0.188 0.000 2.106 60 N HA -0.075 4.665 4.740 0.000 0.000 0.188 60 N C 1.640 177.257 175.510 0.178 0.000 1.029 60 N CA 1.676 54.847 53.050 0.201 0.000 0.848 60 N CB 0.000 38.594 38.487 0.178 0.000 1.007 60 N HN 0.149 nan 8.380 nan 0.000 0.423 61 S N -0.132 115.664 115.700 0.161 0.000 2.359 61 S HA -0.115 4.355 4.470 0.000 0.000 0.224 61 S C 1.607 176.312 174.600 0.175 0.000 1.035 61 S CA 0.951 59.239 58.200 0.145 0.000 1.018 61 S CB -0.596 62.680 63.200 0.127 0.000 0.876 61 S HN 0.456 nan 8.310 nan 0.000 0.448 62 F N 2.760 122.733 119.950 0.038 0.000 2.065 62 F HA -0.179 4.348 4.527 0.000 0.000 0.298 62 F C 2.193 177.994 175.800 0.000 0.000 1.112 62 F CA 1.219 59.231 58.000 0.020 0.000 1.212 62 F CB -0.955 38.053 39.000 0.014 0.000 0.975 62 F HN -0.014 nan 8.300 nan 0.000 0.476 63 V N 0.981 120.773 119.914 -0.203 0.000 2.343 63 V HA -0.332 3.788 4.120 0.000 0.000 0.247 63 V C 2.390 178.314 176.094 -0.284 0.000 1.051 63 V CA 2.161 64.206 62.300 -0.425 0.000 1.036 63 V CB -0.886 30.678 31.823 -0.432 0.000 0.654 63 V HN 0.386 nan 8.190 nan 0.000 0.451 64 N N 0.176 118.838 118.700 -0.063 0.000 2.104 64 N HA -0.199 4.541 4.740 0.000 0.000 0.190 64 N C 1.717 177.279 175.510 0.086 0.000 1.024 64 N CA 1.841 54.938 53.050 0.078 0.000 0.853 64 N CB -0.432 38.137 38.487 0.137 0.000 1.008 64 N HN 0.559 nan 8.380 nan 0.000 0.424 65 D N 0.797 121.213 120.400 0.027 0.000 2.117 65 D HA -0.089 4.551 4.640 0.000 0.000 0.197 65 D C 1.924 178.204 176.300 -0.033 0.000 0.987 65 D CA 0.567 54.584 54.000 0.028 0.000 0.829 65 D CB -0.056 40.781 40.800 0.061 0.000 0.961 65 D HN 0.040 nan 8.370 nan 0.000 0.460 66 I N 0.390 120.859 120.570 -0.168 0.000 2.226 66 I HA -0.194 3.976 4.170 0.000 0.000 0.245 66 I C 2.326 178.374 176.117 -0.116 0.000 1.100 66 I CA 0.758 61.935 61.300 -0.205 0.000 1.374 66 I CB -1.398 36.361 38.000 -0.401 0.000 1.057 66 I HN 0.084 nan 8.210 nan 0.000 0.413 67 F N 2.270 122.102 119.950 -0.196 0.000 2.069 67 F HA -0.248 4.279 4.527 0.000 0.000 0.298 67 F C 2.537 178.291 175.800 -0.078 0.000 1.113 67 F CA 1.993 59.914 58.000 -0.133 0.000 1.214 67 F CB -0.309 38.630 39.000 -0.101 0.000 0.978 67 F HN 0.123 nan 8.300 nan 0.000 0.474 68 E N -0.022 120.232 120.200 0.090 0.000 2.085 68 E HA -0.234 4.116 4.350 0.000 0.000 0.194 68 E C 2.308 178.844 176.600 -0.108 0.000 0.994 68 E CA 1.459 57.862 56.400 0.005 0.000 0.801 68 E CB -0.238 29.536 29.700 0.124 0.000 0.743 68 E HN 0.477 nan 8.360 nan 0.000 0.453 69 R N 0.389 120.840 120.500 -0.081 0.000 2.081 69 R HA -0.098 4.242 4.340 0.000 0.000 0.235 69 R C 2.439 178.662 176.300 -0.129 0.000 1.131 69 R CA 1.158 57.211 56.100 -0.080 0.000 0.960 69 R CB -0.311 29.960 30.300 -0.049 0.000 0.856 69 R HN 0.212 nan 8.270 nan 0.000 0.436 70 I N 0.541 121.000 120.570 -0.185 0.000 2.202 70 I HA -0.216 3.954 4.170 0.000 0.000 0.242 70 I C 2.674 178.634 176.117 -0.261 0.000 1.091 70 I CA 1.099 62.277 61.300 -0.203 0.000 1.368 70 I CB -0.494 37.380 38.000 -0.210 0.000 1.058 70 I HN 0.169 nan 8.210 nan 0.000 0.410 71 A N 1.017 123.585 122.820 -0.420 0.000 1.892 71 A HA -0.242 4.078 4.320 0.000 0.000 0.218 71 A C 2.550 179.990 177.584 -0.240 0.000 1.188 71 A CA 2.218 54.001 52.037 -0.424 0.000 0.631 71 A CB -0.959 17.628 19.000 -0.689 0.000 0.822 71 A HN 0.448 nan 8.150 nan 0.000 0.447 72 A N -0.532 122.178 122.820 -0.183 0.000 1.902 72 A HA -0.152 4.168 4.320 0.000 0.000 0.217 72 A C 1.989 179.506 177.584 -0.111 0.000 1.181 72 A CA 2.185 54.155 52.037 -0.112 0.000 0.623 72 A CB -0.492 18.467 19.000 -0.068 0.000 0.818 72 A HN 0.568 nan 8.150 nan 0.000 0.443 73 E N 0.268 120.403 120.200 -0.109 0.000 2.106 73 E HA -0.035 4.315 4.350 0.000 0.000 0.192 73 E C 1.955 178.484 176.600 -0.119 0.000 0.984 73 E CA 1.498 57.843 56.400 -0.092 0.000 0.806 73 E CB -0.451 29.211 29.700 -0.064 0.000 0.750 73 E HN 0.461 nan 8.360 nan 0.000 0.458 74 A N -0.073 122.664 122.820 -0.138 0.000 1.933 74 A HA -0.165 4.155 4.320 0.000 0.000 0.218 74 A C 2.410 179.890 177.584 -0.174 0.000 1.175 74 A CA 1.844 53.795 52.037 -0.144 0.000 0.628 74 A CB -0.983 17.923 19.000 -0.157 0.000 0.814 74 A HN 0.332 nan 8.150 nan 0.000 0.444 75 S N -0.592 114.999 115.700 -0.181 0.000 2.348 75 S HA -0.197 4.273 4.470 0.000 0.000 0.221 75 S C 2.210 176.663 174.600 -0.245 0.000 1.033 75 S CA 1.504 59.578 58.200 -0.211 0.000 1.010 75 S CB -0.330 62.796 63.200 -0.124 0.000 0.891 75 S HN 0.623 nan 8.310 nan 0.000 0.442 76 R N 0.301 120.656 120.500 -0.242 0.000 2.094 76 R HA -0.068 4.273 4.340 0.000 0.000 0.239 76 R C 2.427 178.333 176.300 -0.656 0.000 1.137 76 R CA 1.869 57.665 56.100 -0.506 0.000 0.943 76 R CB -0.726 29.293 30.300 -0.470 0.000 0.850 76 R HN 0.408 nan 8.270 nan 0.000 0.433 77 L N 0.120 121.162 121.223 -0.301 0.000 2.042 77 L HA -0.225 4.115 4.340 0.000 0.000 0.210 77 L C 2.699 179.515 176.870 -0.091 0.000 1.076 77 L CA 1.448 56.230 54.840 -0.095 0.000 0.749 77 L CB -0.569 41.474 42.059 -0.026 0.000 0.893 77 L HN 0.295 nan 8.230 nan 0.000 0.432 78 A N -0.836 121.885 122.820 -0.166 0.000 1.902 78 A HA -0.243 4.078 4.320 0.000 0.000 0.217 78 A C 2.004 179.510 177.584 -0.130 0.000 1.181 78 A CA 1.699 53.641 52.037 -0.158 0.000 0.623 78 A CB -0.887 17.970 19.000 -0.237 0.000 0.818 78 A HN 0.474 nan 8.150 nan 0.000 0.443 79 H N -2.458 116.524 119.070 -0.147 0.000 2.353 79 H HA -0.154 4.402 4.556 0.000 0.000 0.300 79 H C 1.907 177.241 175.328 0.009 0.000 1.090 79 H CA 1.842 57.827 56.048 -0.106 0.000 1.327 79 H CB -0.156 29.503 29.762 -0.172 0.000 1.383 79 H HN 0.573 nan 8.280 nan 0.000 0.508 80 Y N 0.517 120.885 120.300 0.112 0.000 2.256 80 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 80 Y C 1.731 177.652 175.900 0.036 0.000 1.155 80 Y CA 0.836 58.970 58.100 0.057 0.000 1.203 80 Y CB -0.264 38.216 38.460 0.033 0.000 0.980 80 Y HN 0.331 nan 8.280 nan 0.000 0.530 81 N N 0.049 118.857 118.700 0.179 0.000 2.230 81 N HA 0.009 4.750 4.740 0.000 0.000 0.202 81 N C -0.014 175.536 175.510 0.066 0.000 1.119 81 N CA 0.177 53.287 53.050 0.099 0.000 0.851 81 N CB 0.186 38.714 38.487 0.067 0.000 0.990 81 N HN 0.247 nan 8.380 nan 0.000 0.497 82 K N 0.498 120.946 120.400 0.081 0.000 3.129 82 K HA -0.161 4.159 4.320 0.000 0.000 0.273 82 K C -0.513 176.106 176.600 0.031 0.000 1.123 82 K CA 0.652 56.977 56.287 0.064 0.000 0.800 82 K CB -0.690 31.842 32.500 0.054 0.000 1.238 82 K HN 0.159 nan 8.250 nan 0.000 0.492 83 R N 0.028 120.530 120.500 0.003 0.000 2.486 83 R HA 0.234 4.574 4.340 0.000 0.000 0.286 83 R C 1.167 177.433 176.300 -0.056 0.000 0.999 83 R CA -0.039 56.046 56.100 -0.026 0.000 0.993 83 R CB 1.408 31.683 30.300 -0.041 0.000 1.084 83 R HN 0.220 nan 8.270 nan 0.000 0.487 84 S N -1.026 114.646 115.700 -0.046 0.000 2.540 84 S HA 0.078 4.549 4.470 0.000 0.000 0.218 84 S C 0.370 174.926 174.600 -0.072 0.000 0.977 84 S CA -0.286 57.881 58.200 -0.056 0.000 0.918 84 S CB 0.427 63.615 63.200 -0.020 0.000 0.806 84 S HN 0.496 nan 8.310 nan 0.000 0.496 85 T N 2.604 117.117 114.554 -0.069 0.000 2.797 85 T HA 0.555 4.905 4.350 0.000 0.000 0.279 85 T C -0.444 174.206 174.700 -0.083 0.000 0.991 85 T CA -0.451 61.611 62.100 -0.064 0.000 0.979 85 T CB 1.502 70.345 68.868 -0.041 0.000 0.943 85 T HN 0.182 nan 8.240 nan 0.000 0.444 86 I N 4.256 124.773 120.570 -0.088 0.000 2.291 86 I HA 0.248 4.419 4.170 0.000 0.000 0.290 86 I C 1.056 177.130 176.117 -0.071 0.000 1.050 86 I CA -0.366 60.876 61.300 -0.096 0.000 1.245 86 I CB 0.647 38.581 38.000 -0.111 0.000 1.405 86 I HN 0.743 nan 8.210 nan 0.000 0.478 87 T N 0.701 115.217 114.554 -0.063 0.000 2.948 87 T HA 0.198 4.548 4.350 0.000 0.000 0.285 87 T C 1.290 175.957 174.700 -0.054 0.000 1.019 87 T CA -0.275 61.795 62.100 -0.049 0.000 1.013 87 T CB 1.629 70.476 68.868 -0.035 0.000 1.117 87 T HN 0.546 nan 8.240 nan 0.000 0.533 88 S N 0.049 115.720 115.700 -0.049 0.000 2.440 88 S HA -0.225 4.245 4.470 0.000 0.000 0.240 88 S C 1.973 176.547 174.600 -0.043 0.000 1.014 88 S CA 1.044 59.214 58.200 -0.051 0.000 0.980 88 S CB -0.723 62.451 63.200 -0.043 0.000 0.775 88 S HN 0.809 nan 8.310 nan 0.000 0.499 89 R N 1.181 121.660 120.500 -0.036 0.000 2.075 89 R HA -0.048 4.292 4.340 0.000 0.000 0.232 89 R C 2.110 178.388 176.300 -0.037 0.000 1.126 89 R CA 1.559 57.641 56.100 -0.030 0.000 0.963 89 R CB -0.239 30.047 30.300 -0.023 0.000 0.858 89 R HN 0.370 nan 8.270 nan 0.000 0.435 90 E N 0.346 120.517 120.200 -0.048 0.000 2.110 90 E HA -0.143 4.207 4.350 0.000 0.000 0.193 90 E C 1.760 178.319 176.600 -0.068 0.000 0.988 90 E CA 0.993 57.357 56.400 -0.059 0.000 0.804 90 E CB -0.052 29.600 29.700 -0.080 0.000 0.745 90 E HN 0.302 nan 8.360 nan 0.000 0.458 91 I N 0.663 121.188 120.570 -0.075 0.000 2.226 91 I HA -0.254 3.916 4.170 0.000 0.000 0.245 91 I C 2.403 178.482 176.117 -0.064 0.000 1.100 91 I CA 1.322 62.571 61.300 -0.084 0.000 1.374 91 I CB -1.078 36.869 38.000 -0.088 0.000 1.057 91 I HN 0.254 nan 8.210 nan 0.000 0.413 92 Q N 0.698 120.469 119.800 -0.048 0.000 2.002 92 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 92 Q C 2.201 178.183 176.000 -0.030 0.000 0.988 92 Q CA 2.891 58.672 55.803 -0.035 0.000 0.843 92 Q CB -0.008 28.714 28.738 -0.027 0.000 0.908 92 Q HN 0.421 nan 8.270 nan 0.000 0.420 93 T N 0.665 115.203 114.554 -0.026 0.000 2.684 93 T HA -0.196 4.154 4.350 0.000 0.000 0.267 93 T C 1.773 176.460 174.700 -0.020 0.000 1.036 93 T CA 1.323 63.413 62.100 -0.017 0.000 1.148 93 T CB -0.522 68.340 68.868 -0.009 0.000 0.863 93 T HN 0.494 nan 8.240 nan 0.000 0.436 94 A N 0.926 123.724 122.820 -0.037 0.000 1.908 94 A HA -0.084 4.236 4.320 0.000 0.000 0.218 94 A C 2.585 180.145 177.584 -0.040 0.000 1.181 94 A CA 1.535 53.545 52.037 -0.045 0.000 0.627 94 A CB -1.036 17.919 19.000 -0.076 0.000 0.818 94 A HN 0.378 nan 8.150 nan 0.000 0.445 95 V N -0.274 119.615 119.914 -0.042 0.000 2.515 95 V HA -0.225 3.895 4.120 0.000 0.000 0.250 95 V C 2.587 178.672 176.094 -0.015 0.000 1.058 95 V CA 2.087 64.368 62.300 -0.032 0.000 1.064 95 V CB -0.785 31.018 31.823 -0.033 0.000 0.675 95 V HN 0.514 nan 8.190 nan 0.000 0.461 96 R N -0.477 120.015 120.500 -0.013 0.000 2.115 96 R HA -0.018 4.322 4.340 0.000 0.000 0.230 96 R C 2.192 178.492 176.300 0.000 0.000 1.111 96 R CA 1.140 57.237 56.100 -0.004 0.000 0.976 96 R CB -0.250 30.048 30.300 -0.005 0.000 0.870 96 R HN 0.427 nan 8.270 nan 0.000 0.445 97 L N 0.108 121.330 121.223 -0.001 0.000 2.240 97 L HA -0.075 4.265 4.340 0.000 0.000 0.211 97 L C 1.987 178.860 176.870 0.005 0.000 1.106 97 L CA 0.855 55.698 54.840 0.006 0.000 0.793 97 L CB -0.066 41.999 42.059 0.010 0.000 0.927 97 L HN 0.161 nan 8.230 nan 0.000 0.446 98 L N -1.007 120.215 121.223 -0.002 0.000 2.298 98 L HA 0.114 4.454 4.340 0.000 0.000 0.209 98 L C 0.662 177.538 176.870 0.010 0.000 1.084 98 L CA 0.081 54.921 54.840 0.000 0.000 0.816 98 L CB 0.142 42.192 42.059 -0.015 0.000 0.967 98 L HN 0.085 nan 8.230 nan 0.000 0.460 99 L N 0.825 122.055 121.223 0.011 0.000 2.307 99 L HA 0.365 4.706 4.340 0.000 0.000 0.282 99 L C -2.154 174.732 176.870 0.027 0.000 1.051 99 L CA -2.012 52.843 54.840 0.024 0.000 0.804 99 L CB 0.779 42.854 42.059 0.026 0.000 1.197 99 L HN -0.217 nan 8.230 nan 0.000 0.431 100 P HA 0.024 nan 4.420 nan 0.000 0.269 100 P C 0.847 178.168 177.300 0.035 0.000 1.215 100 P CA 0.044 63.162 63.100 0.030 0.000 0.780 100 P CB 0.701 32.420 31.700 0.032 0.000 0.898 101 G N 2.362 111.180 108.800 0.029 0.000 3.665 101 G HA2 -0.377 3.583 3.960 0.000 0.000 0.251 101 G HA3 -0.377 3.583 3.960 0.000 0.000 0.251 101 G C 1.304 176.233 174.900 0.048 0.000 0.940 101 G CA 0.953 46.072 45.100 0.031 0.000 0.741 101 G HN 0.542 nan 8.290 nan 0.000 1.302 102 E N 0.358 120.599 120.200 0.068 0.000 2.118 102 E HA -0.065 4.285 4.350 0.000 0.000 0.195 102 E C 2.834 179.552 176.600 0.197 0.000 0.992 102 E CA 0.786 57.263 56.400 0.129 0.000 0.804 102 E CB -0.357 29.426 29.700 0.139 0.000 0.741 102 E HN 0.554 nan 8.360 nan 0.000 0.458 103 L N 0.327 121.623 121.223 0.122 0.000 2.083 103 L HA -0.184 4.156 4.340 0.000 0.000 0.209 103 L C 2.546 179.480 176.870 0.107 0.000 1.083 103 L CA 1.080 55.987 54.840 0.111 0.000 0.752 103 L CB -0.548 41.552 42.059 0.069 0.000 0.899 103 L HN 0.077 nan 8.230 nan 0.000 0.433 104 A N 0.120 122.983 122.820 0.070 0.000 1.877 104 A HA -0.265 4.055 4.320 0.000 0.000 0.216 104 A C 2.384 179.988 177.584 0.033 0.000 1.186 104 A CA 1.978 54.040 52.037 0.041 0.000 0.620 104 A CB -0.474 18.540 19.000 0.023 0.000 0.822 104 A HN 0.303 nan 8.150 nan 0.000 0.443 105 K N -1.143 119.270 120.400 0.022 0.000 2.020 105 K HA -0.253 4.067 4.320 0.000 0.000 0.212 105 K C 2.074 178.628 176.600 -0.077 0.000 1.050 105 K CA 1.901 58.157 56.287 -0.052 0.000 0.929 105 K CB -0.381 32.055 32.500 -0.106 0.000 0.714 105 K HN 0.682 nan 8.250 nan 0.000 0.443 106 H N -0.579 118.491 119.070 0.001 0.000 2.321 106 H HA -0.092 4.464 4.556 0.000 0.000 0.300 106 H C 2.064 177.390 175.328 -0.002 0.000 1.087 106 H CA 1.509 57.558 56.048 0.001 0.000 1.319 106 H CB -0.180 29.585 29.762 0.005 0.000 1.379 106 H HN 0.399 nan 8.280 nan 0.000 0.501 107 A N 0.698 123.592 122.820 0.123 0.000 1.972 107 A HA -0.095 4.225 4.320 0.000 0.000 0.219 107 A C 2.799 180.397 177.584 0.023 0.000 1.169 107 A CA 1.327 53.398 52.037 0.056 0.000 0.635 107 A CB -0.749 18.271 19.000 0.034 0.000 0.810 107 A HN 0.208 nan 8.150 nan 0.000 0.446 108 V N -0.655 119.266 119.914 0.013 0.000 2.453 108 V HA -0.173 3.947 4.120 0.000 0.000 0.247 108 V C 2.779 178.868 176.094 -0.008 0.000 1.048 108 V CA 2.135 64.431 62.300 -0.007 0.000 1.049 108 V CB -0.476 31.338 31.823 -0.015 0.000 0.672 108 V HN 0.570 nan 8.190 nan 0.000 0.457 109 S N -0.583 115.113 115.700 -0.008 0.000 2.343 109 S HA -0.191 4.279 4.470 0.000 0.000 0.219 109 S C 2.015 176.621 174.600 0.011 0.000 1.033 109 S CA 1.355 59.550 58.200 -0.007 0.000 1.014 109 S CB -0.311 62.879 63.200 -0.016 0.000 0.915 109 S HN 0.563 nan 8.310 nan 0.000 0.435 110 E N 0.767 120.984 120.200 0.028 0.000 2.114 110 E HA -0.146 4.204 4.350 0.000 0.000 0.199 110 E C 2.196 178.800 176.600 0.007 0.000 1.008 110 E CA 1.333 57.748 56.400 0.024 0.000 0.810 110 E CB -0.974 28.744 29.700 0.031 0.000 0.739 110 E HN 0.545 nan 8.360 nan 0.000 0.456 111 G N 0.369 109.168 108.800 -0.001 0.000 2.453 111 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 111 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 111 G C 1.739 176.633 174.900 -0.010 0.000 1.201 111 G CA 1.573 46.664 45.100 -0.015 0.000 0.784 111 G HN 0.259 nan 8.290 nan 0.000 0.545 112 T N 0.439 114.990 114.554 -0.006 0.000 2.720 112 T HA -0.123 4.227 4.350 0.000 0.000 0.268 112 T C 2.216 176.923 174.700 0.010 0.000 1.037 112 T CA 1.613 63.713 62.100 -0.000 0.000 1.144 112 T CB -0.179 68.687 68.868 -0.003 0.000 0.864 112 T HN 0.381 nan 8.240 nan 0.000 0.444 113 K N 1.020 121.427 120.400 0.012 0.000 2.063 113 K HA -0.067 4.253 4.320 0.000 0.000 0.208 113 K C 2.426 179.044 176.600 0.031 0.000 1.048 113 K CA 1.413 57.712 56.287 0.020 0.000 0.928 113 K CB -0.301 32.210 32.500 0.019 0.000 0.713 113 K HN 0.312 nan 8.250 nan 0.000 0.442 114 A N 0.520 123.356 122.820 0.026 0.000 2.014 114 A HA -0.029 4.291 4.320 0.000 0.000 0.218 114 A C 2.130 179.751 177.584 0.061 0.000 1.163 114 A CA 1.012 53.071 52.037 0.037 0.000 0.652 114 A CB -0.181 18.824 19.000 0.008 0.000 0.808 114 A HN 0.182 nan 8.150 nan 0.000 0.449 115 V N -0.687 119.250 119.914 0.039 0.000 2.488 115 V HA -0.151 3.969 4.120 0.000 0.000 0.246 115 V C 2.705 178.875 176.094 0.126 0.000 1.046 115 V CA 2.332 64.671 62.300 0.065 0.000 1.053 115 V CB -0.835 30.999 31.823 0.019 0.000 0.679 115 V HN 0.570 nan 8.190 nan 0.000 0.458 116 T N -0.030 114.570 114.554 0.077 0.000 2.701 116 T HA -0.203 4.147 4.350 0.000 0.000 0.263 116 T C 1.983 176.726 174.700 0.072 0.000 1.040 116 T CA 1.880 64.018 62.100 0.064 0.000 1.147 116 T CB -0.212 68.678 68.868 0.037 0.000 0.865 116 T HN 0.359 nan 8.240 nan 0.000 0.426 117 K N 1.051 121.495 120.400 0.074 0.000 2.020 117 K HA -0.185 4.135 4.320 0.000 0.000 0.212 117 K C 2.004 178.655 176.600 0.085 0.000 1.050 117 K CA 1.741 58.068 56.287 0.067 0.000 0.929 117 K CB -1.107 31.434 32.500 0.068 0.000 0.714 117 K HN 0.455 nan 8.250 nan 0.000 0.443 118 Y N 1.156 121.458 120.300 0.003 0.000 2.207 118 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 118 Y C 1.892 177.793 175.900 0.002 0.000 1.156 118 Y CA 2.459 60.560 58.100 0.003 0.000 1.182 118 Y CB -0.546 37.915 38.460 0.002 0.000 0.979 118 Y HN 0.194 nan 8.280 nan 0.000 0.521 119 T N -0.440 114.156 114.554 0.070 0.000 2.737 119 T HA -0.152 4.198 4.350 0.000 0.000 0.265 119 T C 1.555 176.209 174.700 -0.076 0.000 1.038 119 T CA 1.486 63.579 62.100 -0.012 0.000 1.144 119 T CB -0.596 68.310 68.868 0.063 0.000 0.866 119 T HN 0.506 nan 8.240 nan 0.000 0.434 120 S N 1.439 117.114 115.700 -0.041 0.000 3.110 120 S HA 0.263 4.733 4.470 0.000 0.000 0.253 120 S C 0.290 174.847 174.600 -0.072 0.000 1.074 120 S CA -0.534 57.641 58.200 -0.043 0.000 1.201 120 S CB -0.471 62.718 63.200 -0.018 0.000 0.889 120 S HN 0.188 nan 8.310 nan 0.000 0.490 121 S N 0.479 116.101 115.700 -0.130 0.000 2.720 121 S HA 0.859 5.329 4.470 0.000 0.000 0.287 121 S C -0.704 173.800 174.600 -0.160 0.000 1.168 121 S CA -0.942 57.171 58.200 -0.146 0.000 0.832 121 S CB 2.298 65.391 63.200 -0.179 0.000 1.166 121 S HN 0.514 nan 8.310 nan 0.000 0.493 122 K N 0.000 120.325 120.400 -0.125 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 122 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543