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 3bdx_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQSHSV SESPGKTVTI ScTRSSGSIA SNYVQWYQQR PGSSPTTVIY DATA SEQUENCE EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNHV DATA SEQUENCE VFGGGTKLTV L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.525 175.510 0.025 0.000 1.280 1 N CA 0.000 53.067 53.050 0.028 0.000 0.885 1 N CB 0.000 38.527 38.487 0.067 0.000 1.341 2 F N 2.629 122.598 119.950 0.031 0.000 2.378 2 F HA 0.690 5.216 4.527 -0.000 0.000 0.325 2 F C 0.252 176.064 175.800 0.020 0.000 1.097 2 F CA -0.880 57.133 58.000 0.022 0.000 1.079 2 F CB 0.532 39.541 39.000 0.016 0.000 1.240 2 F HN 0.291 nan 8.300 nan 0.000 0.519 3 M N 2.593 122.252 119.600 0.098 0.000 2.644 3 M HA 0.686 5.166 4.480 -0.000 0.000 0.316 3 M C -1.934 174.480 176.300 0.189 0.000 1.200 3 M CA -0.819 54.492 55.300 0.017 0.000 0.944 3 M CB 2.206 34.822 32.600 0.027 0.000 1.691 3 M HN 0.697 nan 8.290 nan 0.000 0.471 4 L N 1.854 123.150 121.223 0.122 0.000 2.296 4 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 4 L C -0.556 176.378 176.870 0.106 0.000 1.023 4 L CA -0.512 54.414 54.840 0.144 0.000 0.812 4 L CB 2.072 44.194 42.059 0.106 0.000 1.223 4 L HN 0.807 nan 8.230 nan 0.000 0.421 5 T N 2.511 117.128 114.554 0.105 0.000 2.756 5 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 5 T C -0.217 174.547 174.700 0.108 0.000 0.985 5 T CA -0.658 61.502 62.100 0.099 0.000 0.955 5 T CB 1.188 70.110 68.868 0.090 0.000 0.930 5 T HN 0.485 nan 8.240 nan 0.000 0.451 6 Q N 1.305 121.174 119.800 0.116 0.000 2.195 6 Q HA 0.530 4.870 4.340 -0.000 0.000 0.250 6 Q C 0.060 176.137 176.000 0.129 0.000 0.988 6 Q CA -0.919 54.968 55.803 0.140 0.000 0.911 6 Q CB 1.177 30.007 28.738 0.154 0.000 1.258 6 Q HN 0.524 nan 8.270 nan 0.000 0.475 7 S N 0.447 116.233 115.700 0.143 0.000 2.573 7 S HA -0.033 4.436 4.470 -0.000 0.000 0.277 7 S C -0.275 174.402 174.600 0.129 0.000 1.346 7 S CA -0.098 58.181 58.200 0.131 0.000 1.034 7 S CB 0.060 63.329 63.200 0.115 0.000 0.879 7 S HN 0.480 nan 8.310 nan 0.000 0.528 8 H N 1.762 120.861 119.070 0.048 0.000 2.852 8 H HA 0.217 4.773 4.556 -0.000 0.000 0.362 8 H C 0.681 176.031 175.328 0.036 0.000 1.122 8 H CA 0.420 56.492 56.048 0.039 0.000 1.419 8 H CB 0.385 30.165 29.762 0.030 0.000 1.401 8 H HN 0.644 nan 8.280 nan 0.000 0.609 9 S N 2.514 118.012 115.700 -0.337 0.000 2.558 9 S HA 0.059 4.529 4.470 -0.000 0.000 0.297 9 S C -0.299 174.344 174.600 0.072 0.000 1.283 9 S CA -0.098 58.029 58.200 -0.122 0.000 1.044 9 S CB 0.058 63.142 63.200 -0.194 0.000 0.789 9 S HN 0.479 nan 8.310 nan 0.000 0.500 10 V N 2.104 122.051 119.914 0.054 0.000 2.876 10 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 10 V C -0.150 175.967 176.094 0.038 0.000 1.085 10 V CA -0.559 61.775 62.300 0.058 0.000 0.945 10 V CB 2.050 33.889 31.823 0.027 0.000 1.017 10 V HN 1.215 nan 8.190 nan 0.000 0.428 11 S N 1.832 117.551 115.700 0.032 0.000 2.538 11 S HA 0.929 5.399 4.470 -0.000 0.000 0.288 11 S C -1.006 173.596 174.600 0.004 0.000 1.108 11 S CA -0.663 57.549 58.200 0.021 0.000 0.971 11 S CB 2.600 65.817 63.200 0.028 0.000 1.041 11 S HN 0.823 nan 8.310 nan 0.000 0.483 12 E N 0.744 120.941 120.200 -0.006 0.000 2.430 12 E HA 0.654 5.004 4.350 -0.000 0.000 0.279 12 E C -1.146 175.444 176.600 -0.017 0.000 1.003 12 E CA -0.514 55.875 56.400 -0.018 0.000 0.801 12 E CB 2.084 31.761 29.700 -0.038 0.000 1.313 12 E HN 0.609 nan 8.360 nan 0.000 0.459 13 S N 1.672 117.360 115.700 -0.021 0.000 2.652 13 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 13 S C -2.404 172.181 174.600 -0.026 0.000 1.243 13 S CA -1.068 57.121 58.200 -0.018 0.000 0.999 13 S CB 0.900 64.091 63.200 -0.016 0.000 0.973 13 S HN 0.388 nan 8.310 nan 0.000 0.544 14 P HA 0.200 nan 4.420 nan 0.000 0.268 14 P C 0.863 178.143 177.300 -0.032 0.000 1.205 14 P CA 0.863 63.948 63.100 -0.024 0.000 0.771 14 P CB 0.253 31.945 31.700 -0.014 0.000 0.858 15 G N 1.266 110.040 108.800 -0.043 0.000 2.245 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 15 G C 0.384 175.251 174.900 -0.056 0.000 0.985 15 G CA 0.158 45.229 45.100 -0.047 0.000 0.625 15 G HN 0.526 nan 8.290 nan 0.000 0.536 16 K N 0.047 120.412 120.400 -0.058 0.000 2.362 16 K HA 0.569 4.889 4.320 -0.000 0.000 0.245 16 K C -0.222 176.326 176.600 -0.087 0.000 1.040 16 K CA 0.082 56.332 56.287 -0.062 0.000 0.961 16 K CB 0.428 32.897 32.500 -0.051 0.000 1.252 16 K HN 0.101 nan 8.250 nan 0.000 0.503 17 T N 1.377 115.879 114.554 -0.087 0.000 2.786 17 T HA 0.350 4.700 4.350 -0.000 0.000 0.283 17 T C -0.541 174.090 174.700 -0.115 0.000 0.992 17 T CA -0.830 61.203 62.100 -0.112 0.000 0.954 17 T CB 1.105 69.912 68.868 -0.101 0.000 0.934 17 T HN 0.398 nan 8.240 nan 0.000 0.440 18 V N 1.132 120.954 119.914 -0.152 0.000 2.667 18 V HA 0.914 5.034 4.120 -0.000 0.000 0.308 18 V C -0.279 175.704 176.094 -0.185 0.000 1.048 18 V CA -0.676 61.533 62.300 -0.150 0.000 0.928 18 V CB 1.926 33.653 31.823 -0.159 0.000 1.004 18 V HN 0.797 nan 8.190 nan 0.000 0.444 19 T N 5.053 119.517 114.554 -0.151 0.000 2.890 19 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 19 T C -0.422 174.196 174.700 -0.136 0.000 0.993 19 T CA -0.090 61.910 62.100 -0.166 0.000 0.979 19 T CB 0.959 69.758 68.868 -0.116 0.000 0.967 19 T HN 0.644 nan 8.240 nan 0.000 0.441 20 I N 2.484 122.934 120.570 -0.200 0.000 2.385 20 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 20 I C 0.424 176.556 176.117 0.025 0.000 0.988 20 I CA -0.493 60.750 61.300 -0.094 0.000 1.265 20 I CB 1.539 39.454 38.000 -0.141 0.000 1.388 20 I HN 0.493 nan 8.210 nan 0.000 0.480 21 S N 4.404 120.193 115.700 0.148 0.000 2.549 21 S HA 0.418 4.888 4.470 -0.000 0.000 0.297 21 S C -0.818 173.970 174.600 0.314 0.000 1.115 21 S CA -0.599 57.731 58.200 0.218 0.000 1.059 21 S CB 1.769 65.044 63.200 0.125 0.000 1.046 21 S HN 0.745 nan 8.310 nan 0.000 0.506 22 c N 3.697 122.486 118.600 0.315 0.000 2.455 22 c HA 0.632 5.202 4.570 -0.000 0.000 0.321 22 c C -0.077 174.083 174.090 0.118 0.000 1.102 22 c CA -0.264 56.175 56.329 0.185 0.000 1.413 22 c CB -0.847 41.685 42.510 0.037 0.000 1.952 22 c HN 0.864 nan 8.230 nan 0.000 0.428 23 T N 4.875 119.489 114.554 0.099 0.000 2.829 23 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 23 T C -0.215 174.532 174.700 0.077 0.000 0.990 23 T CA -0.244 61.902 62.100 0.076 0.000 1.028 23 T CB 0.931 69.842 68.868 0.072 0.000 0.951 23 T HN 0.766 nan 8.240 nan 0.000 0.460 24 R N 2.091 122.619 120.500 0.046 0.000 2.221 24 R HA 0.293 4.633 4.340 -0.000 0.000 0.327 24 R C 1.628 177.961 176.300 0.055 0.000 1.033 24 R CA -0.213 55.916 56.100 0.048 0.000 0.887 24 R CB 0.458 30.687 30.300 -0.117 0.000 1.057 24 R HN 0.802 nan 8.270 nan 0.000 0.455 25 S N 2.276 118.052 115.700 0.127 0.000 2.359 25 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 25 S C 0.702 175.343 174.600 0.068 0.000 1.039 25 S CA 1.060 59.322 58.200 0.103 0.000 1.042 25 S CB -0.293 62.987 63.200 0.134 0.000 0.915 25 S HN 0.682 nan 8.310 nan 0.000 0.439 26 S N -0.514 115.227 115.700 0.068 0.000 2.546 26 S HA 0.702 5.172 4.470 -0.000 0.000 0.274 26 S C -0.103 174.464 174.600 -0.054 0.000 1.121 26 S CA -0.283 57.931 58.200 0.024 0.000 0.887 26 S CB 1.347 64.582 63.200 0.058 0.000 1.094 26 S HN 1.901 nan 8.310 nan 0.000 0.474 27 G N 0.893 109.649 108.800 -0.073 0.000 2.707 27 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 27 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 27 G C -0.319 174.483 174.900 -0.164 0.000 1.315 27 G CA -0.404 44.617 45.100 -0.132 0.000 0.832 27 G HN 1.773 nan 8.290 nan 0.000 0.573 28 S N -0.223 115.383 115.700 -0.156 0.000 2.499 28 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 28 S C 1.740 176.230 174.600 -0.184 0.000 1.257 28 S CA -0.199 57.921 58.200 -0.134 0.000 1.050 28 S CB 0.622 63.765 63.200 -0.094 0.000 0.937 28 S HN 1.034 nan 8.310 nan 0.000 0.490 29 I N 4.740 125.222 120.570 -0.147 0.000 2.657 29 I HA -0.119 4.051 4.170 -0.000 0.000 0.261 29 I C 1.826 177.883 176.117 -0.100 0.000 1.212 29 I CA 1.442 62.658 61.300 -0.140 0.000 1.453 29 I CB -1.149 36.815 38.000 -0.060 0.000 1.092 29 I HN 0.801 nan 8.210 nan 0.000 0.452 30 A N -1.237 121.534 122.820 -0.082 0.000 2.275 30 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 30 A C 2.211 179.737 177.584 -0.097 0.000 1.201 30 A CA 0.483 52.483 52.037 -0.060 0.000 0.843 30 A CB -0.283 18.695 19.000 -0.036 0.000 0.873 30 A HN 0.349 nan 8.150 nan 0.000 0.492 31 S N 0.501 116.126 115.700 -0.124 0.000 2.442 31 S HA -0.041 4.429 4.470 -0.000 0.000 0.236 31 S C 0.241 174.760 174.600 -0.136 0.000 1.007 31 S CA 0.952 59.075 58.200 -0.128 0.000 0.965 31 S CB -0.245 62.873 63.200 -0.137 0.000 0.773 31 S HN 0.786 nan 8.310 nan 0.000 0.504 32 N N -0.880 117.751 118.700 -0.116 0.000 2.277 32 N HA 0.384 5.124 4.740 -0.000 0.000 0.286 32 N C -1.527 173.993 175.510 0.016 0.000 1.140 32 N CA -0.701 52.310 53.050 -0.064 0.000 0.799 32 N CB 0.696 39.241 38.487 0.097 0.000 1.596 32 N HN -0.069 nan 8.380 nan 0.000 0.473 33 Y N 0.160 120.543 120.300 0.139 0.000 2.890 33 Y HA 0.095 4.644 4.550 -0.000 0.000 0.341 33 Y C 0.543 176.484 175.900 0.069 0.000 1.269 33 Y CA -0.123 58.050 58.100 0.121 0.000 1.517 33 Y CB 0.268 38.836 38.460 0.180 0.000 1.314 33 Y HN 0.125 nan 8.280 nan 0.000 0.622 34 V N 3.498 123.538 119.914 0.209 0.000 2.555 34 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 34 V C -0.550 175.515 176.094 -0.048 0.000 1.038 34 V CA -0.942 61.357 62.300 -0.001 0.000 0.887 34 V CB 1.761 33.563 31.823 -0.034 0.000 0.991 34 V HN 0.610 nan 8.190 nan 0.000 0.434 35 Q N 2.098 121.754 119.800 -0.241 0.000 2.387 35 Q HA 0.625 4.964 4.340 -0.000 0.000 0.273 35 Q C -1.652 174.024 176.000 -0.540 0.000 1.089 35 Q CA -0.238 55.395 55.803 -0.283 0.000 0.824 35 Q CB 2.583 31.127 28.738 -0.323 0.000 1.367 35 Q HN 0.695 nan 8.270 nan 0.000 0.443 36 W N 1.438 122.534 121.300 -0.340 0.000 2.656 36 W HA 0.584 5.244 4.660 -0.000 0.000 0.327 36 W C -1.108 175.221 176.519 -0.316 0.000 1.041 36 W CA -0.378 56.861 57.345 -0.178 0.000 1.229 36 W CB 1.149 30.621 29.460 0.020 0.000 1.397 36 W HN 0.499 nan 8.180 nan 0.000 0.479 37 Y N 1.330 121.904 120.300 0.457 0.000 2.446 37 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 37 Y C 0.039 176.110 175.900 0.286 0.000 0.984 37 Y CA -1.379 56.921 58.100 0.334 0.000 1.058 37 Y CB 1.985 40.641 38.460 0.326 0.000 1.220 37 Y HN 0.307 nan 8.280 nan 0.000 0.455 38 Q N 2.883 122.834 119.800 0.252 0.000 2.271 38 Q HA 0.347 4.687 4.340 -0.000 0.000 0.258 38 Q C -1.265 174.723 176.000 -0.019 0.000 0.936 38 Q CA -0.793 54.946 55.803 -0.108 0.000 0.909 38 Q CB 1.381 30.057 28.738 -0.103 0.000 1.253 38 Q HN 0.795 nan 8.270 nan 0.000 0.440 39 Q N 4.615 124.359 119.800 -0.094 0.000 2.464 39 Q HA 0.299 4.639 4.340 -0.000 0.000 0.256 39 Q C -0.995 174.976 176.000 -0.047 0.000 1.020 39 Q CA -0.563 55.244 55.803 0.005 0.000 0.716 39 Q CB 0.940 29.761 28.738 0.138 0.000 1.230 39 Q HN 0.599 nan 8.270 nan 0.000 0.494 40 R N 2.724 123.201 120.500 -0.038 0.000 2.679 40 R HA 0.275 4.615 4.340 -0.000 0.000 0.269 40 R C -2.288 174.008 176.300 -0.007 0.000 1.076 40 R CA -1.559 54.527 56.100 -0.023 0.000 1.160 40 R CB -0.067 30.231 30.300 -0.003 0.000 1.054 40 R HN 0.494 nan 8.270 nan 0.000 0.507 41 P HA -0.073 nan 4.420 nan 0.000 0.263 41 P C 0.459 177.759 177.300 -0.000 0.000 1.175 41 P CA 0.945 64.047 63.100 0.003 0.000 0.761 41 P CB 0.318 32.022 31.700 0.006 0.000 0.794 42 G N 1.655 110.453 108.800 -0.003 0.000 2.200 42 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 42 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 42 G C 0.326 175.220 174.900 -0.011 0.000 0.993 42 G CA 0.496 45.591 45.100 -0.008 0.000 0.701 42 G HN 0.589 nan 8.290 nan 0.000 0.524 43 S N -0.900 114.794 115.700 -0.010 0.000 2.739 43 S HA 0.827 5.297 4.470 -0.000 0.000 0.306 43 S C 0.418 175.005 174.600 -0.021 0.000 1.115 43 S CA 0.003 58.196 58.200 -0.012 0.000 0.985 43 S CB 1.810 65.008 63.200 -0.004 0.000 1.133 43 S HN 1.168 nan 8.310 nan 0.000 0.541 44 S N 0.615 116.300 115.700 -0.025 0.000 2.672 44 S HA 0.602 5.071 4.470 -0.000 0.000 0.276 44 S C -3.053 171.532 174.600 -0.025 0.000 1.207 44 S CA -1.489 56.685 58.200 -0.044 0.000 1.002 44 S CB 0.009 63.180 63.200 -0.047 0.000 0.998 44 S HN 0.329 nan 8.310 nan 0.000 0.542 45 P HA 0.255 nan 4.420 nan 0.000 0.271 45 P C -0.424 176.928 177.300 0.086 0.000 1.216 45 P CA -0.046 63.059 63.100 0.010 0.000 0.771 45 P CB 0.525 32.135 31.700 -0.150 0.000 0.864 46 T N -0.824 113.844 114.554 0.189 0.000 2.876 46 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 46 T C -0.241 174.642 174.700 0.305 0.000 1.014 46 T CA -0.725 61.494 62.100 0.198 0.000 0.986 46 T CB 0.563 69.483 68.868 0.086 0.000 1.021 46 T HN 0.100 nan 8.240 nan 0.000 0.458 47 T N 2.589 117.310 114.554 0.278 0.000 2.870 47 T HA 0.359 4.709 4.350 -0.000 0.000 0.300 47 T C 1.617 176.346 174.700 0.049 0.000 0.989 47 T CA -0.141 62.044 62.100 0.142 0.000 1.139 47 T CB 0.889 69.824 68.868 0.112 0.000 0.920 47 T HN 0.875 nan 8.240 nan 0.000 0.537 48 V N 0.375 120.297 119.914 0.015 0.000 3.484 48 V HA 0.488 4.608 4.120 -0.000 0.000 0.252 48 V C 0.224 176.321 176.094 0.005 0.000 1.282 48 V CA 0.086 62.328 62.300 -0.097 0.000 1.104 48 V CB 0.180 31.842 31.823 -0.268 0.000 0.868 48 V HN 0.609 nan 8.190 nan 0.000 0.457 49 I N 1.747 122.372 120.570 0.092 0.000 2.656 49 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 49 I C -1.237 174.962 176.117 0.135 0.000 1.144 49 I CA -0.756 60.612 61.300 0.113 0.000 1.038 49 I CB 2.126 40.255 38.000 0.216 0.000 1.244 49 I HN 0.511 nan 8.210 nan 0.000 0.420 50 Y N 1.800 122.092 120.300 -0.013 0.000 2.571 50 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 50 Y C -0.015 175.832 175.900 -0.089 0.000 1.076 50 Y CA -1.213 56.847 58.100 -0.065 0.000 1.029 50 Y CB 1.399 39.814 38.460 -0.076 0.000 1.308 50 Y HN 0.713 nan 8.280 nan 0.000 0.461 51 E N 3.110 123.286 120.200 -0.040 0.000 2.320 51 E HA -0.281 4.069 4.350 -0.000 0.000 0.234 51 E C -0.410 176.136 176.600 -0.090 0.000 1.183 51 E CA 1.006 57.209 56.400 -0.330 0.000 0.713 51 E CB -1.103 28.243 29.700 -0.590 0.000 1.226 51 E HN 0.910 nan 8.360 nan 0.000 0.382 52 D N -1.918 118.523 120.400 0.068 0.000 3.031 52 D HA -0.263 4.377 4.640 -0.000 0.000 0.180 52 D C 0.705 177.050 176.300 0.075 0.000 1.571 52 D CA 2.328 56.401 54.000 0.121 0.000 2.057 52 D CB -1.306 39.584 40.800 0.149 0.000 1.356 52 D HN 0.605 nan 8.370 nan 0.000 0.442 53 N N -0.400 118.274 118.700 -0.042 0.000 2.110 53 N HA 0.012 4.752 4.740 -0.000 0.000 0.230 53 N C -0.599 174.804 175.510 -0.178 0.000 1.353 53 N CA -0.083 52.926 53.050 -0.068 0.000 0.807 53 N CB 0.253 38.718 38.487 -0.037 0.000 1.244 53 N HN 0.027 nan 8.380 nan 0.000 0.504 54 Q N 0.973 120.542 119.800 -0.385 0.000 2.261 54 Q HA 0.354 4.694 4.340 -0.000 0.000 0.252 54 Q C -0.258 175.436 176.000 -0.511 0.000 0.915 54 Q CA 0.056 55.508 55.803 -0.586 0.000 0.915 54 Q CB 1.903 29.966 28.738 -1.124 0.000 1.204 54 Q HN 0.256 nan 8.270 nan 0.000 0.421 55 R N 2.523 122.891 120.500 -0.220 0.000 2.346 55 R HA 0.457 4.797 4.340 -0.000 0.000 0.311 55 R C -2.171 174.202 176.300 0.121 0.000 0.983 55 R CA -1.731 54.353 56.100 -0.028 0.000 0.880 55 R CB 0.830 31.131 30.300 0.002 0.000 1.100 55 R HN 0.347 nan 8.270 nan 0.000 0.453 56 P HA -0.012 nan 4.420 nan 0.000 0.272 56 P C -0.508 176.854 177.300 0.104 0.000 1.223 56 P CA -0.304 62.927 63.100 0.219 0.000 0.784 56 P CB 0.755 32.537 31.700 0.137 0.000 0.923 57 S N 0.944 116.694 115.700 0.082 0.000 2.560 57 S HA 0.379 4.848 4.470 -0.000 0.000 0.284 57 S C 1.299 175.921 174.600 0.037 0.000 1.327 57 S CA 0.432 58.663 58.200 0.052 0.000 1.055 57 S CB -0.076 63.148 63.200 0.042 0.000 0.868 57 S HN 0.966 nan 8.310 nan 0.000 0.506 58 G N 1.286 110.105 108.800 0.031 0.000 2.345 58 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 58 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 58 G C 0.023 174.936 174.900 0.021 0.000 1.058 58 G CA -0.185 44.930 45.100 0.025 0.000 0.632 58 G HN 1.283 nan 8.290 nan 0.000 0.508 59 V N 3.904 123.822 119.914 0.007 0.000 2.508 59 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 59 V C -1.290 174.834 176.094 0.050 0.000 1.041 59 V CA -0.948 61.336 62.300 -0.027 0.000 1.016 59 V CB 1.007 32.767 31.823 -0.106 0.000 0.984 59 V HN 0.257 nan 8.190 nan 0.000 0.478 60 P HA 0.003 nan 4.420 nan 0.000 0.266 60 P C 0.520 177.945 177.300 0.209 0.000 1.193 60 P CA -0.033 63.181 63.100 0.189 0.000 0.770 60 P CB 0.379 32.244 31.700 0.275 0.000 0.836 61 D N 2.919 123.389 120.400 0.116 0.000 2.338 61 D HA -0.095 4.545 4.640 -0.000 0.000 0.239 61 D C 0.870 177.205 176.300 0.058 0.000 1.095 61 D CA 0.368 54.416 54.000 0.080 0.000 0.888 61 D CB -0.061 40.761 40.800 0.037 0.000 0.899 61 D HN 0.342 nan 8.370 nan 0.000 0.525 62 R N -0.549 119.995 120.500 0.074 0.000 2.193 62 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 62 R C 0.136 176.318 176.300 -0.196 0.000 1.055 62 R CA 0.364 56.411 56.100 -0.088 0.000 0.995 62 R CB 0.023 30.222 30.300 -0.168 0.000 0.893 62 R HN 0.124 nan 8.270 nan 0.000 0.459 63 F N 0.717 120.628 119.950 -0.065 0.000 2.394 63 F HA 0.224 4.751 4.527 -0.000 0.000 0.340 63 F C 0.476 176.211 175.800 -0.109 0.000 1.105 63 F CA -0.521 57.417 58.000 -0.102 0.000 1.124 63 F CB 1.656 40.617 39.000 -0.065 0.000 1.145 63 F HN -0.165 nan 8.300 nan 0.000 0.505 64 S N 1.255 116.953 115.700 -0.003 0.000 2.566 64 S HA 0.812 5.282 4.470 -0.000 0.000 0.273 64 S C -0.763 173.768 174.600 -0.116 0.000 1.157 64 S CA -0.796 57.376 58.200 -0.046 0.000 0.938 64 S CB 1.296 64.462 63.200 -0.056 0.000 1.087 64 S HN 0.956 nan 8.310 nan 0.000 0.474 65 G N 1.018 109.768 108.800 -0.082 0.000 2.489 65 G HA2 0.822 4.782 3.960 -0.000 0.000 0.327 65 G HA3 0.822 4.782 3.960 -0.000 0.000 0.327 65 G C -0.520 174.376 174.900 -0.006 0.000 1.189 65 G CA -0.477 44.577 45.100 -0.076 0.000 0.962 65 G HN 1.754 nan 8.290 nan 0.000 0.486 66 S N -1.204 114.520 115.700 0.040 0.000 2.643 66 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 66 S C -1.276 173.380 174.600 0.093 0.000 1.166 66 S CA -0.831 57.398 58.200 0.048 0.000 0.815 66 S CB 1.365 64.571 63.200 0.010 0.000 1.139 66 S HN 0.582 nan 8.310 nan 0.000 0.472 67 I N 1.576 122.189 120.570 0.071 0.000 2.410 67 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 67 I C -1.217 174.928 176.117 0.046 0.000 1.009 67 I CA -0.347 60.997 61.300 0.073 0.000 1.111 67 I CB 1.667 39.705 38.000 0.063 0.000 1.262 67 I HN 0.673 nan 8.210 nan 0.000 0.443 68 D N 4.313 124.742 120.400 0.048 0.000 2.441 68 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 68 D C 1.248 177.561 176.300 0.023 0.000 1.156 68 D CA -0.162 53.857 54.000 0.031 0.000 0.896 68 D CB 1.106 41.925 40.800 0.032 0.000 1.028 68 D HN 0.542 nan 8.370 nan 0.000 0.509 69 S N 1.429 117.138 115.700 0.014 0.000 2.474 69 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 69 S C 1.631 176.234 174.600 0.005 0.000 0.997 69 S CA 0.403 58.606 58.200 0.006 0.000 0.949 69 S CB 0.002 63.204 63.200 0.002 0.000 0.766 69 S HN 0.268 nan 8.310 nan 0.000 0.517 70 S N 1.565 117.270 115.700 0.007 0.000 2.522 70 S HA 0.083 4.553 4.470 -0.000 0.000 0.227 70 S C 1.662 176.268 174.600 0.009 0.000 0.986 70 S CA 0.723 58.927 58.200 0.006 0.000 0.929 70 S CB -0.077 63.127 63.200 0.005 0.000 0.769 70 S HN 0.857 nan 8.310 nan 0.000 0.529 71 S N 0.183 115.891 115.700 0.014 0.000 2.787 71 S HA 0.256 4.726 4.470 -0.000 0.000 0.255 71 S C 0.301 174.913 174.600 0.020 0.000 1.051 71 S CA -0.158 58.053 58.200 0.019 0.000 1.124 71 S CB -0.362 62.854 63.200 0.026 0.000 1.104 71 S HN 0.308 nan 8.310 nan 0.000 0.623 72 N N 1.792 120.500 118.700 0.014 0.000 2.727 72 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 72 N C -0.650 174.871 175.510 0.017 0.000 1.040 72 N CA 0.936 53.989 53.050 0.005 0.000 0.712 72 N CB -1.442 37.041 38.487 -0.007 0.000 0.912 72 N HN 0.876 nan 8.380 nan 0.000 0.545 73 S N -1.815 113.908 115.700 0.039 0.000 2.550 73 S HA 0.875 5.345 4.470 -0.000 0.000 0.270 73 S C -0.236 174.430 174.600 0.110 0.000 1.145 73 S CA -0.533 57.709 58.200 0.071 0.000 0.852 73 S CB 1.772 65.024 63.200 0.087 0.000 1.119 73 S HN 0.657 nan 8.310 nan 0.000 0.465 74 A N 1.306 124.226 122.820 0.168 0.000 2.271 74 A HA 0.852 5.172 4.320 -0.000 0.000 0.288 74 A C 0.073 177.898 177.584 0.403 0.000 1.094 74 A CA -0.621 51.584 52.037 0.281 0.000 0.828 74 A CB 0.640 19.825 19.000 0.308 0.000 1.091 74 A HN 0.925 nan 8.150 nan 0.000 0.493 75 S N -0.466 115.436 115.700 0.336 0.000 2.571 75 S HA 0.538 5.007 4.470 -0.000 0.000 0.284 75 S C -1.350 173.075 174.600 -0.292 0.000 1.128 75 S CA -0.359 57.892 58.200 0.085 0.000 0.970 75 S CB 1.320 64.523 63.200 0.004 0.000 1.039 75 S HN 0.760 nan 8.310 nan 0.000 0.485 76 L N 3.599 124.366 121.223 -0.761 0.000 2.316 76 L HA 0.649 4.989 4.340 -0.000 0.000 0.280 76 L C -0.617 175.906 176.870 -0.578 0.000 1.006 76 L CA 0.334 54.542 54.840 -1.053 0.000 0.836 76 L CB 1.263 42.170 42.059 -1.920 0.000 1.221 76 L HN 0.593 nan 8.230 nan 0.000 0.418 77 T N 6.334 120.648 114.554 -0.399 0.000 2.823 77 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 77 T C -0.302 174.192 174.700 -0.343 0.000 0.998 77 T CA -0.155 61.760 62.100 -0.308 0.000 0.994 77 T CB 1.104 69.846 68.868 -0.209 0.000 0.960 77 T HN 0.419 nan 8.240 nan 0.000 0.448 78 I N 3.216 123.556 120.570 -0.383 0.000 2.439 78 I HA 0.307 4.476 4.170 -0.000 0.000 0.283 78 I C 0.358 176.265 176.117 -0.350 0.000 1.023 78 I CA -0.719 60.274 61.300 -0.511 0.000 1.100 78 I CB 1.627 39.228 38.000 -0.665 0.000 1.238 78 I HN 0.638 nan 8.210 nan 0.000 0.445 79 S N 3.680 119.205 115.700 -0.292 0.000 2.617 79 S HA 0.672 5.142 4.470 -0.000 0.000 0.283 79 S C 0.834 175.327 174.600 -0.178 0.000 1.189 79 S CA 0.074 58.158 58.200 -0.194 0.000 1.036 79 S CB 1.692 64.808 63.200 -0.141 0.000 1.014 79 S HN 1.131 nan 8.310 nan 0.000 0.522 80 G N 1.688 110.411 108.800 -0.128 0.000 2.338 80 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.296 80 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.296 80 G C -0.045 174.788 174.900 -0.112 0.000 1.040 80 G CA 0.058 45.099 45.100 -0.099 0.000 1.004 80 G HN 0.930 nan 8.290 nan 0.000 0.509 81 L N -0.695 120.451 121.223 -0.128 0.000 2.640 81 L HA 0.017 4.357 4.340 -0.000 0.000 0.300 81 L C 0.711 177.541 176.870 -0.067 0.000 1.259 81 L CA 0.765 55.532 54.840 -0.122 0.000 0.879 81 L CB 0.258 42.257 42.059 -0.100 0.000 1.125 81 L HN 0.191 nan 8.230 nan 0.000 0.507 82 K N 1.161 121.535 120.400 -0.043 0.000 2.267 82 K HA 0.278 4.598 4.320 -0.000 0.000 0.246 82 K C 0.927 177.542 176.600 0.025 0.000 0.954 82 K CA -0.175 56.112 56.287 0.000 0.000 0.824 82 K CB 1.685 34.200 32.500 0.025 0.000 1.167 82 K HN 0.690 nan 8.250 nan 0.000 0.431 83 T N -1.547 113.024 114.554 0.028 0.000 2.720 83 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 83 T C 1.173 175.907 174.700 0.057 0.000 1.037 83 T CA 1.380 63.501 62.100 0.036 0.000 1.144 83 T CB -0.140 68.745 68.868 0.028 0.000 0.864 83 T HN 0.674 nan 8.240 nan 0.000 0.444 84 E N 1.545 121.784 120.200 0.066 0.000 2.515 84 E HA -0.102 4.248 4.350 -0.000 0.000 0.201 84 E C 0.559 177.242 176.600 0.138 0.000 1.071 84 E CA 0.633 57.086 56.400 0.087 0.000 0.880 84 E CB -0.364 29.385 29.700 0.082 0.000 0.828 84 E HN 0.507 nan 8.360 nan 0.000 0.540 85 D N 1.368 121.859 120.400 0.152 0.000 2.350 85 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 85 D C 0.170 176.638 176.300 0.279 0.000 1.031 85 D CA 0.166 54.319 54.000 0.255 0.000 0.861 85 D CB 0.072 40.964 40.800 0.153 0.000 0.926 85 D HN 0.413 nan 8.370 nan 0.000 0.520 86 E N 0.826 121.127 120.200 0.168 0.000 2.351 86 E HA 0.323 4.673 4.350 -0.000 0.000 0.266 86 E C -0.527 176.140 176.600 0.112 0.000 1.031 86 E CA -0.243 56.244 56.400 0.145 0.000 0.911 86 E CB 0.366 30.116 29.700 0.084 0.000 0.986 86 E HN 0.105 nan 8.360 nan 0.000 0.446 87 A N 4.414 127.299 122.820 0.108 0.000 2.361 87 A HA 0.259 4.579 4.320 -0.000 0.000 0.297 87 A C -1.667 175.857 177.584 -0.100 0.000 1.036 87 A CA -0.922 51.087 52.037 -0.046 0.000 0.589 87 A CB 0.671 19.568 19.000 -0.171 0.000 1.418 87 A HN 0.607 nan 8.150 nan 0.000 0.539 88 D N 0.062 120.348 120.400 -0.188 0.000 2.210 88 D HA 0.617 5.257 4.640 -0.000 0.000 0.249 88 D C -1.348 174.715 176.300 -0.395 0.000 1.062 88 D CA 0.894 54.772 54.000 -0.202 0.000 0.891 88 D CB 0.703 41.398 40.800 -0.175 0.000 1.186 88 D HN 0.338 nan 8.370 nan 0.000 0.432 89 Y N 0.993 121.224 120.300 -0.116 0.000 2.409 89 Y HA 0.405 4.955 4.550 -0.000 0.000 0.343 89 Y C -0.592 175.288 175.900 -0.033 0.000 0.973 89 Y CA -0.807 57.346 58.100 0.089 0.000 1.064 89 Y CB 1.301 39.891 38.460 0.217 0.000 1.207 89 Y HN 0.246 nan 8.280 nan 0.000 0.452 90 Y N 1.479 122.084 120.300 0.509 0.000 2.462 90 Y HA 0.571 5.121 4.550 -0.000 0.000 0.346 90 Y C -0.086 175.925 175.900 0.186 0.000 0.976 90 Y CA -1.418 56.918 58.100 0.393 0.000 1.044 90 Y CB 1.544 40.305 38.460 0.502 0.000 1.230 90 Y HN 0.745 nan 8.280 nan 0.000 0.455 91 c N 2.051 120.623 118.600 -0.047 0.000 2.397 91 c HA 0.860 5.429 4.570 -0.000 0.000 0.343 91 c C -0.698 173.168 174.090 -0.373 0.000 1.188 91 c CA -0.590 55.331 56.329 -0.681 0.000 1.992 91 c CB 1.419 43.208 42.510 -1.201 0.000 2.358 91 c HN 0.845 nan 8.230 nan 0.000 0.518 92 Q N 1.726 121.232 119.800 -0.489 0.000 2.377 92 Q HA 0.663 5.003 4.340 -0.000 0.000 0.279 92 Q C -1.274 174.467 176.000 -0.431 0.000 1.049 92 Q CA 0.189 55.657 55.803 -0.559 0.000 0.825 92 Q CB 2.496 30.705 28.738 -0.881 0.000 1.401 92 Q HN 1.032 nan 8.270 nan 0.000 0.404 93 S N 1.476 116.945 115.700 -0.386 0.000 2.880 93 S HA 0.824 5.294 4.470 -0.000 0.000 0.308 93 S C -1.674 172.681 174.600 -0.408 0.000 1.195 93 S CA -0.227 57.810 58.200 -0.272 0.000 0.866 93 S CB 0.864 64.108 63.200 0.073 0.000 1.254 93 S HN 0.503 nan 8.310 nan 0.000 0.571 94 Y N 0.792 121.214 120.300 0.204 0.000 2.662 94 Y HA 0.522 5.072 4.550 -0.000 0.000 0.335 94 Y C 0.069 176.164 175.900 0.324 0.000 1.066 94 Y CA -0.736 57.472 58.100 0.179 0.000 1.116 94 Y CB 0.843 39.366 38.460 0.105 0.000 1.308 94 Y HN 0.791 nan 8.280 nan 0.000 0.502 95 D N -1.696 118.951 120.400 0.412 0.000 2.616 95 D HA 0.276 4.915 4.640 -0.000 0.000 0.260 95 D C 0.536 176.932 176.300 0.160 0.000 1.158 95 D CA -0.526 53.694 54.000 0.367 0.000 1.085 95 D CB 0.695 41.656 40.800 0.268 0.000 1.222 95 D HN 0.383 nan 8.370 nan 0.000 0.626 96 S N -0.510 115.249 115.700 0.098 0.000 2.365 96 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 96 S C 1.600 176.162 174.600 -0.063 0.000 1.039 96 S CA 1.578 59.785 58.200 0.013 0.000 1.033 96 S CB -0.510 62.698 63.200 0.013 0.000 0.887 96 S HN 0.545 nan 8.310 nan 0.000 0.447 97 S N 1.385 116.990 115.700 -0.158 0.000 2.743 97 S HA 0.226 4.696 4.470 -0.000 0.000 0.230 97 S C 0.237 174.609 174.600 -0.380 0.000 0.950 97 S CA -0.255 57.751 58.200 -0.323 0.000 0.976 97 S CB -0.728 62.158 63.200 -0.523 0.000 0.779 97 S HN 0.587 nan 8.310 nan 0.000 0.487 98 N N 1.230 119.834 118.700 -0.160 0.000 2.735 98 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 98 N C -0.665 174.926 175.510 0.136 0.000 1.083 98 N CA 0.250 53.273 53.050 -0.046 0.000 0.703 98 N CB -1.162 37.234 38.487 -0.151 0.000 1.005 98 N HN 0.658 nan 8.380 nan 0.000 0.550 99 H N -0.614 118.564 119.070 0.179 0.000 2.525 99 H HA 0.368 4.924 4.556 -0.000 0.000 0.339 99 H C 0.253 175.679 175.328 0.162 0.000 1.109 99 H CA -1.072 55.061 56.048 0.141 0.000 1.352 99 H CB 1.068 30.865 29.762 0.059 0.000 1.461 99 H HN -0.125 nan 8.280 nan 0.000 0.533 100 V N 4.293 124.348 119.914 0.235 0.000 2.637 100 V HA 0.031 4.151 4.120 -0.000 0.000 0.296 100 V C 0.011 176.053 176.094 -0.086 0.000 1.046 100 V CA -0.076 62.231 62.300 0.011 0.000 1.066 100 V CB 1.034 32.873 31.823 0.026 0.000 0.968 100 V HN 0.432 nan 8.190 nan 0.000 0.483 101 V N 5.938 125.711 119.914 -0.236 0.000 2.443 101 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 101 V C -0.564 175.380 176.094 -0.250 0.000 1.021 101 V CA -0.479 61.664 62.300 -0.263 0.000 0.848 101 V CB 1.455 32.947 31.823 -0.552 0.000 0.998 101 V HN 0.645 nan 8.190 nan 0.000 0.424 102 F N 2.422 122.288 119.950 -0.140 0.000 2.397 102 F HA 0.724 5.251 4.527 -0.000 0.000 0.331 102 F C 1.173 176.961 175.800 -0.021 0.000 1.090 102 F CA 0.223 58.175 58.000 -0.080 0.000 1.065 102 F CB 1.673 40.600 39.000 -0.122 0.000 1.184 102 F HN 0.577 nan 8.300 nan 0.000 0.499 103 G N 0.739 109.682 108.800 0.238 0.000 2.588 103 G HA2 0.371 4.331 3.960 -0.000 0.000 0.281 103 G HA3 0.371 4.331 3.960 -0.000 0.000 0.281 103 G C 0.937 176.025 174.900 0.313 0.000 1.236 103 G CA -0.272 44.947 45.100 0.199 0.000 0.969 103 G HN 0.897 nan 8.290 nan 0.000 0.504 104 G N -1.518 107.417 108.800 0.225 0.000 2.650 104 G HA2 0.464 4.424 3.960 -0.000 0.000 0.214 104 G HA3 0.464 4.424 3.960 -0.000 0.000 0.214 104 G C 0.996 176.048 174.900 0.254 0.000 1.136 104 G CA 0.962 46.197 45.100 0.226 0.000 0.789 104 G HN 1.968 nan 8.290 nan 0.000 0.536 105 G N -1.644 107.252 108.800 0.160 0.000 2.721 105 G HA2 0.115 4.075 3.960 -0.000 0.000 0.686 105 G HA3 0.115 4.075 3.960 -0.000 0.000 0.686 105 G C -0.547 174.259 174.900 -0.157 0.000 1.236 105 G CA -0.313 44.583 45.100 -0.339 0.000 0.786 105 G HN 0.623 nan 8.290 nan 0.000 0.616 106 T N 1.603 116.075 114.554 -0.137 0.000 2.879 106 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 106 T C 0.084 174.789 174.700 0.009 0.000 0.993 106 T CA -0.597 61.498 62.100 -0.009 0.000 0.975 106 T CB 1.668 70.596 68.868 0.100 0.000 0.981 106 T HN 0.809 nan 8.240 nan 0.000 0.439 107 K N 3.455 123.844 120.400 -0.018 0.000 2.316 107 K HA 0.439 4.759 4.320 -0.000 0.000 0.289 107 K C -0.830 175.808 176.600 0.064 0.000 1.070 107 K CA -0.732 55.562 56.287 0.012 0.000 0.928 107 K CB 0.014 32.499 32.500 -0.026 0.000 1.039 107 K HN 0.382 nan 8.250 nan 0.000 0.480 108 L N 4.346 125.653 121.223 0.141 0.000 2.275 108 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 108 L C -1.007 175.922 176.870 0.098 0.000 1.046 108 L CA 0.398 55.319 54.840 0.135 0.000 0.805 108 L CB 1.533 43.734 42.059 0.237 0.000 1.193 108 L HN 0.733 nan 8.230 nan 0.000 0.426 109 T N 4.876 119.465 114.554 0.058 0.000 2.815 109 T HA 0.463 4.813 4.350 -0.000 0.000 0.289 109 T C -0.575 174.145 174.700 0.032 0.000 1.000 109 T CA -0.416 61.711 62.100 0.045 0.000 0.958 109 T CB 1.172 70.060 68.868 0.034 0.000 0.944 109 T HN 0.336 nan 8.240 nan 0.000 0.442 110 V N 5.623 125.557 119.914 0.034 0.000 2.385 110 V HA 0.319 4.439 4.120 -0.000 0.000 0.269 110 V C 0.646 176.749 176.094 0.016 0.000 1.043 110 V CA -0.716 61.596 62.300 0.020 0.000 0.906 110 V CB 0.237 32.074 31.823 0.024 0.000 0.995 110 V HN 0.753 nan 8.190 nan 0.000 0.467 111 L N 0.000 121.229 121.223 0.009 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.845 54.840 0.009 0.000 0.813 111 L CB 0.000 42.062 42.059 0.005 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502