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 3b5t_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIKELHVKTV KRGENVTXEc SXSKVKDKNK LAWYRQSFGK VPQYFVRYYS DATA SEQUENCE SNSGYKFAEG FKDSRFSXTV NDQKFDLNII GTREDDGGEY FcGEVEGNTI DATA SEQUENCE KFTSGTRLQF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.294 176.300 -0.009 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 I N 1.811 122.374 120.570 -0.012 0.000 2.775 3 I HA 0.044 4.212 4.170 -0.003 0.000 0.290 3 I C -0.298 175.810 176.117 -0.015 0.000 1.203 3 I CA 0.604 61.895 61.300 -0.016 0.000 1.433 3 I CB 0.076 38.065 38.000 -0.017 0.000 1.354 3 I HN 0.075 nan 8.210 nan 0.000 0.579 4 K N 7.076 127.465 120.400 -0.018 0.000 2.316 4 K HA 0.414 4.732 4.320 -0.003 0.000 0.251 4 K C -0.775 175.803 176.600 -0.037 0.000 0.934 4 K CA -0.756 55.518 56.287 -0.022 0.000 0.802 4 K CB 1.455 33.950 32.500 -0.008 0.000 1.171 4 K HN 0.502 nan 8.250 nan 0.000 0.426 5 E N 2.245 122.408 120.200 -0.062 0.000 2.313 5 E HA 0.191 4.539 4.350 -0.003 0.000 0.276 5 E C 0.133 176.655 176.600 -0.130 0.000 1.031 5 E CA -0.477 55.877 56.400 -0.077 0.000 0.857 5 E CB 1.053 30.704 29.700 -0.081 0.000 1.040 5 E HN 0.326 nan 8.360 nan 0.000 0.408 6 L N 2.952 124.147 121.223 -0.048 0.000 2.461 6 L HA 0.016 4.354 4.340 -0.003 0.000 0.272 6 L C 0.360 177.176 176.870 -0.091 0.000 1.197 6 L CA 0.087 54.926 54.840 -0.002 0.000 0.836 6 L CB -0.097 42.032 42.059 0.118 0.000 1.105 6 L HN 0.417 nan 8.230 nan 0.000 0.477 7 H N 1.048 120.192 119.070 0.123 0.000 2.767 7 H HA 0.219 4.774 4.556 -0.003 0.000 0.316 7 H C -0.451 174.923 175.328 0.078 0.000 1.059 7 H CA -0.406 55.697 56.048 0.091 0.000 1.461 7 H CB 0.723 30.542 29.762 0.094 0.000 1.475 7 H HN 0.191 nan 8.280 nan 0.000 0.531 8 V N 5.031 125.030 119.914 0.142 0.000 2.364 8 V HA 0.178 4.296 4.120 -0.003 0.000 0.272 8 V C 0.131 176.260 176.094 0.059 0.000 1.036 8 V CA -0.620 61.735 62.300 0.090 0.000 0.880 8 V CB 0.681 32.540 31.823 0.060 0.000 0.991 8 V HN 0.728 nan 8.190 nan 0.000 0.460 9 K N 3.131 123.547 120.400 0.028 0.000 2.367 9 K HA 0.466 4.784 4.320 -0.003 0.000 0.263 9 K C -0.364 176.178 176.600 -0.096 0.000 1.000 9 K CA -0.393 55.873 56.287 -0.035 0.000 0.891 9 K CB 1.519 33.984 32.500 -0.059 0.000 1.117 9 K HN 0.626 nan 8.250 nan 0.000 0.443 10 T N 2.794 117.287 114.554 -0.100 0.000 2.728 10 T HA 0.264 4.613 4.350 -0.003 0.000 0.296 10 T C 0.060 174.628 174.700 -0.220 0.000 0.940 10 T CA -0.710 61.302 62.100 -0.148 0.000 1.013 10 T CB 0.460 69.280 68.868 -0.080 0.000 0.912 10 T HN 0.365 nan 8.240 nan 0.000 0.484 11 V N 1.257 120.923 119.914 -0.414 0.000 2.960 11 V HA 0.717 4.835 4.120 -0.003 0.000 0.315 11 V C -0.443 175.391 176.094 -0.433 0.000 1.087 11 V CA -1.347 60.690 62.300 -0.439 0.000 0.982 11 V CB 1.826 33.335 31.823 -0.524 0.000 1.039 11 V HN 0.631 nan 8.190 nan 0.000 0.437 12 K N 1.225 121.513 120.400 -0.188 0.000 2.095 12 K HA 0.502 4.820 4.320 -0.003 0.000 0.252 12 K C -0.116 176.564 176.600 0.134 0.000 0.977 12 K CA -0.953 55.339 56.287 0.008 0.000 0.900 12 K CB 1.126 33.633 32.500 0.012 0.000 1.060 12 K HN 0.661 nan 8.250 nan 0.000 0.449 13 R N 0.651 121.326 120.500 0.292 0.000 2.570 13 R HA -0.019 4.319 4.340 -0.003 0.000 0.277 13 R C 0.595 176.958 176.300 0.105 0.000 1.039 13 R CA 1.641 57.894 56.100 0.256 0.000 1.065 13 R CB 0.107 30.490 30.300 0.138 0.000 0.964 13 R HN 0.971 nan 8.270 nan 0.000 0.428 14 G N 2.719 111.563 108.800 0.074 0.000 2.195 14 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.246 14 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.246 14 G C 0.219 175.114 174.900 -0.008 0.000 0.984 14 G CA 0.452 45.563 45.100 0.019 0.000 0.633 14 G HN 0.657 nan 8.290 nan 0.000 0.525 15 E N 0.691 120.884 120.200 -0.012 0.000 2.404 15 E HA 0.341 4.689 4.350 -0.003 0.000 0.261 15 E C -0.138 176.417 176.600 -0.076 0.000 1.074 15 E CA -0.512 55.856 56.400 -0.053 0.000 0.917 15 E CB 0.224 29.875 29.700 -0.082 0.000 0.965 15 E HN 0.293 nan 8.360 nan 0.000 0.433 16 N N 1.596 120.244 118.700 -0.087 0.000 2.430 16 N HA 0.326 5.064 4.740 -0.003 0.000 0.292 16 N C -1.245 174.187 175.510 -0.130 0.000 1.051 16 N CA -0.404 52.580 53.050 -0.110 0.000 0.917 16 N CB 1.891 40.323 38.487 -0.092 0.000 1.164 16 N HN 0.118 nan 8.380 nan 0.000 0.484 17 V N 0.799 120.613 119.914 -0.168 0.000 2.823 17 V HA 0.645 4.763 4.120 -0.003 0.000 0.312 17 V C 0.207 176.178 176.094 -0.205 0.000 1.072 17 V CA -0.525 61.661 62.300 -0.189 0.000 0.937 17 V CB 2.122 33.806 31.823 -0.231 0.000 1.013 17 V HN 0.681 nan 8.190 nan 0.000 0.430 21 c N 2.209 121.076 118.600 0.444 0.000 2.608 21 c HA 0.701 5.270 4.570 -0.003 0.000 0.325 21 c C 0.042 174.290 174.090 0.262 0.000 1.147 21 c CA -0.212 56.307 56.329 0.317 0.000 1.359 21 c CB 1.287 43.960 42.510 0.272 0.000 1.912 21 c HN 0.761 nan 8.230 nan 0.000 0.466 25 K N 1.902 122.290 120.400 -0.020 0.000 2.397 25 K HA 0.381 4.699 4.320 -0.003 0.000 0.202 25 K C -0.418 176.145 176.600 -0.060 0.000 1.022 25 K CA 0.089 56.356 56.287 -0.033 0.000 1.141 25 K CB 0.940 33.426 32.500 -0.024 0.000 0.857 25 K HN 0.110 nan 8.250 nan 0.000 0.514 26 V N 2.129 121.995 119.914 -0.081 0.000 2.555 26 V HA 0.006 4.124 4.120 -0.003 0.000 0.286 26 V C 0.862 176.884 176.094 -0.121 0.000 1.044 26 V CA 0.121 62.346 62.300 -0.125 0.000 1.026 26 V CB 1.224 32.938 31.823 -0.182 0.000 0.981 26 V HN 0.155 nan 8.190 nan 0.000 0.480 27 K N 2.050 122.376 120.400 -0.122 0.000 2.099 27 K HA 0.117 4.435 4.320 -0.003 0.000 0.203 27 K C 0.514 177.038 176.600 -0.126 0.000 1.047 27 K CA 0.655 56.878 56.287 -0.106 0.000 0.963 27 K CB 0.102 32.549 32.500 -0.090 0.000 0.759 27 K HN 0.674 nan 8.250 nan 0.000 0.451 28 D N -0.094 120.215 120.400 -0.151 0.000 2.473 28 D HA 0.185 4.823 4.640 -0.003 0.000 0.253 28 D C -0.120 176.035 176.300 -0.242 0.000 1.233 28 D CA -0.138 53.764 54.000 -0.164 0.000 0.908 28 D CB 0.918 41.647 40.800 -0.118 0.000 1.170 28 D HN -0.146 nan 8.370 nan 0.000 0.558 29 K N 1.661 121.843 120.400 -0.362 0.000 2.211 29 K HA -0.095 4.224 4.320 -0.003 0.000 0.204 29 K C 1.330 177.650 176.600 -0.467 0.000 1.047 29 K CA 0.747 56.642 56.287 -0.653 0.000 0.935 29 K CB 0.219 31.985 32.500 -1.224 0.000 0.728 29 K HN 0.371 nan 8.250 nan 0.000 0.452 30 N N 0.790 119.378 118.700 -0.187 0.000 2.289 30 N HA -0.115 4.623 4.740 -0.003 0.000 0.184 30 N C 0.912 176.421 175.510 -0.002 0.000 1.016 30 N CA 0.947 54.022 53.050 0.041 0.000 0.872 30 N CB 0.131 38.635 38.487 0.028 0.000 0.973 30 N HN 0.112 nan 8.380 nan 0.000 0.433 31 K N 0.559 120.906 120.400 -0.088 0.000 2.417 31 K HA 0.130 4.448 4.320 -0.003 0.000 0.196 31 K C 0.169 176.710 176.600 -0.099 0.000 1.023 31 K CA -0.257 55.980 56.287 -0.084 0.000 1.122 31 K CB -0.074 32.365 32.500 -0.101 0.000 0.850 31 K HN 0.093 nan 8.250 nan 0.000 0.521 32 L N 0.813 121.945 121.223 -0.151 0.000 2.309 32 L HA 0.538 4.876 4.340 -0.003 0.000 0.282 32 L C -0.810 176.025 176.870 -0.058 0.000 1.036 32 L CA -0.311 54.389 54.840 -0.234 0.000 0.806 32 L CB 1.446 43.153 42.059 -0.587 0.000 1.220 32 L HN 0.134 nan 8.230 nan 0.000 0.429 33 A N 3.527 126.443 122.820 0.161 0.000 2.612 33 A HA 0.621 4.939 4.320 -0.003 0.000 0.293 33 A C -2.130 175.727 177.584 0.455 0.000 1.075 33 A CA -0.644 51.642 52.037 0.414 0.000 0.680 33 A CB 0.433 19.567 19.000 0.222 0.000 1.279 33 A HN 0.674 nan 8.150 nan 0.000 0.411 34 W N -0.071 121.461 121.300 0.387 0.000 2.449 34 W HA 0.668 5.327 4.660 -0.002 0.000 0.331 34 W C -0.861 175.703 176.519 0.076 0.000 1.119 34 W CA 0.395 57.955 57.345 0.359 0.000 1.240 34 W CB 1.206 30.838 29.460 0.287 0.000 1.251 34 W HN 0.589 nan 8.180 nan 0.000 0.576 35 Y N 1.782 122.475 120.300 0.654 0.000 2.376 35 Y HA 0.453 5.001 4.550 -0.003 0.000 0.340 35 Y C 0.117 176.060 175.900 0.071 0.000 0.965 35 Y CA -1.327 57.017 58.100 0.407 0.000 1.078 35 Y CB 1.752 40.514 38.460 0.503 0.000 1.193 35 Y HN 0.223 nan 8.280 nan 0.000 0.452 36 R N 2.883 123.301 120.500 -0.137 0.000 2.387 36 R HA 0.353 4.691 4.340 -0.003 0.000 0.314 36 R C -1.212 174.794 176.300 -0.489 0.000 0.958 36 R CA -0.611 55.073 56.100 -0.694 0.000 0.846 36 R CB 1.170 30.778 30.300 -1.153 0.000 1.147 36 R HN 0.787 nan 8.270 nan 0.000 0.447 37 Q N 3.345 122.782 119.800 -0.604 0.000 2.401 37 Q HA 0.251 4.589 4.340 -0.003 0.000 0.260 37 Q C -1.156 174.665 176.000 -0.299 0.000 1.034 37 Q CA -0.468 55.137 55.803 -0.329 0.000 0.737 37 Q CB 1.645 30.275 28.738 -0.180 0.000 1.227 37 Q HN 0.686 nan 8.270 nan 0.000 0.488 38 S N 2.875 118.454 115.700 -0.203 0.000 2.572 38 S HA 0.119 4.587 4.470 -0.003 0.000 0.279 38 S C -0.140 174.458 174.600 -0.003 0.000 1.341 38 S CA -0.361 57.789 58.200 -0.084 0.000 1.043 38 S CB 0.210 63.382 63.200 -0.047 0.000 0.887 38 S HN 0.566 nan 8.310 nan 0.000 0.516 39 F N 2.217 122.138 119.950 -0.049 0.000 2.607 39 F HA 0.369 4.894 4.527 -0.003 0.000 0.374 39 F C 1.463 177.256 175.800 -0.012 0.000 1.104 39 F CA 1.217 59.205 58.000 -0.020 0.000 1.296 39 F CB -0.085 38.914 39.000 -0.002 0.000 1.085 39 F HN 0.811 nan 8.300 nan 0.000 0.584 40 G N 3.211 111.588 108.800 -0.705 0.000 2.155 40 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.257 40 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.257 40 G C 0.036 174.830 174.900 -0.176 0.000 0.983 40 G CA 0.267 45.119 45.100 -0.414 0.000 0.676 40 G HN 0.552 nan 8.290 nan 0.000 0.528 41 K N -0.259 120.058 120.400 -0.138 0.000 2.295 41 K HA 0.694 5.012 4.320 -0.003 0.000 0.239 41 K C 0.443 177.007 176.600 -0.059 0.000 0.991 41 K CA -0.995 55.249 56.287 -0.070 0.000 0.845 41 K CB 1.857 34.331 32.500 -0.043 0.000 1.197 41 K HN 0.096 nan 8.250 nan 0.000 0.441 42 V N 3.286 123.188 119.914 -0.021 0.000 2.637 42 V HA 0.085 4.203 4.120 -0.003 0.000 0.296 42 V C -1.968 174.148 176.094 0.037 0.000 1.046 42 V CA -1.227 61.079 62.300 0.011 0.000 1.066 42 V CB 0.309 32.149 31.823 0.029 0.000 0.968 42 V HN 0.587 nan 8.190 nan 0.000 0.483 43 P HA 0.213 nan 4.420 nan 0.000 0.267 43 P C -0.813 176.604 177.300 0.195 0.000 1.200 43 P CA -0.103 63.080 63.100 0.138 0.000 0.772 43 P CB 0.448 32.306 31.700 0.264 0.000 0.855 44 Q N 1.059 120.973 119.800 0.189 0.000 2.356 44 Q HA 0.328 4.666 4.340 -0.003 0.000 0.270 44 Q C -1.275 174.900 176.000 0.291 0.000 1.058 44 Q CA -0.954 54.984 55.803 0.226 0.000 0.802 44 Q CB 0.888 29.677 28.738 0.085 0.000 1.303 44 Q HN 0.371 nan 8.270 nan 0.000 0.444 45 Y N 4.014 124.441 120.300 0.212 0.000 2.805 45 Y HA -0.020 4.529 4.550 -0.003 0.000 0.331 45 Y C -0.650 175.249 175.900 -0.002 0.000 1.241 45 Y CA 0.668 58.684 58.100 -0.140 0.000 1.546 45 Y CB 0.284 38.736 38.460 -0.014 0.000 1.248 45 Y HN 0.820 nan 8.280 nan 0.000 0.559 46 F N 5.613 125.150 119.950 -0.689 0.000 2.537 46 F HA 0.424 4.949 4.527 -0.004 0.000 0.277 46 F C -0.572 174.839 175.800 -0.647 0.000 1.013 46 F CA 0.755 58.384 58.000 -0.617 0.000 1.332 46 F CB 0.372 39.173 39.000 -0.331 0.000 1.108 46 F HN 0.370 nan 8.300 nan 0.000 0.679 47 V N 2.335 121.984 119.914 -0.442 0.000 3.023 47 V HA 0.455 4.573 4.120 -0.003 0.000 0.294 47 V C -1.540 174.690 176.094 0.226 0.000 1.324 47 V CA -0.669 61.386 62.300 -0.408 0.000 0.979 47 V CB 2.030 33.180 31.823 -1.122 0.000 1.093 47 V HN 0.378 nan 8.190 nan 0.000 0.434 48 R N 4.466 125.177 120.500 0.352 0.000 2.892 48 R HA 0.598 4.936 4.340 -0.003 0.000 0.265 48 R C -0.951 175.683 176.300 0.556 0.000 1.025 48 R CA -0.742 55.658 56.100 0.499 0.000 0.982 48 R CB 1.493 32.003 30.300 0.349 0.000 1.185 48 R HN 0.767 nan 8.270 nan 0.000 0.484 49 Y N 1.252 121.823 120.300 0.452 0.000 2.683 49 Y HA 0.075 4.623 4.550 -0.003 0.000 0.340 49 Y C -1.159 174.943 175.900 0.337 0.000 1.245 49 Y CA 0.696 59.023 58.100 0.379 0.000 1.485 49 Y CB 0.407 38.865 38.460 -0.003 0.000 1.328 49 Y HN 0.603 nan 8.280 nan 0.000 0.603 50 Y N 2.525 122.380 120.300 -0.742 0.000 2.513 50 Y HA 0.337 4.885 4.550 -0.003 0.000 0.340 50 Y C -0.528 174.920 175.900 -0.754 0.000 1.055 50 Y CA -1.211 56.589 58.100 -0.500 0.000 1.020 50 Y CB 1.814 40.139 38.460 -0.225 0.000 1.301 50 Y HN 0.555 nan 8.280 nan 0.000 0.453 51 S N 3.675 118.902 115.700 -0.788 0.000 4.139 51 S HA 0.343 4.811 4.470 -0.003 0.000 0.215 51 S C -0.493 173.916 174.600 -0.319 0.000 1.390 51 S CA 0.030 57.973 58.200 -0.429 0.000 0.885 51 S CB -0.979 62.064 63.200 -0.262 0.000 1.560 51 S HN 0.598 nan 8.310 nan 0.000 0.449 52 S N 1.030 116.632 115.700 -0.165 0.000 2.685 52 S HA 0.470 4.938 4.470 -0.003 0.000 0.282 52 S C 0.592 175.187 174.600 -0.008 0.000 1.159 52 S CA -0.938 57.249 58.200 -0.022 0.000 0.833 52 S CB 0.748 64.020 63.200 0.121 0.000 1.151 52 S HN 0.185 nan 8.310 nan 0.000 0.485 53 N N 1.874 120.580 118.700 0.010 0.000 2.104 53 N HA -0.128 4.610 4.740 -0.003 0.000 0.190 53 N C 2.012 177.545 175.510 0.037 0.000 1.024 53 N CA 2.079 55.145 53.050 0.026 0.000 0.853 53 N CB -0.779 37.723 38.487 0.024 0.000 1.008 53 N HN 0.797 nan 8.380 nan 0.000 0.424 54 S N -1.376 114.319 115.700 -0.009 0.000 2.387 54 S HA 0.086 4.554 4.470 -0.003 0.000 0.226 54 S C 1.650 176.299 174.600 0.082 0.000 1.026 54 S CA 1.165 59.356 58.200 -0.015 0.000 0.972 54 S CB -0.359 62.694 63.200 -0.246 0.000 0.814 54 S HN 0.487 nan 8.310 nan 0.000 0.477 55 G N 0.305 109.103 108.800 -0.004 0.000 2.157 55 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.239 55 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.239 55 G C -0.108 174.860 174.900 0.114 0.000 0.982 55 G CA 0.272 45.394 45.100 0.037 0.000 0.650 55 G HN 1.225 nan 8.290 nan 0.000 0.527 56 Y N -2.434 117.878 120.300 0.020 0.000 2.638 56 Y HA 0.832 5.380 4.550 -0.003 0.000 0.335 56 Y C -0.707 175.148 175.900 -0.075 0.000 1.155 56 Y CA -1.537 56.572 58.100 0.015 0.000 1.046 56 Y CB 1.240 39.655 38.460 -0.074 0.000 1.303 56 Y HN 0.142 nan 8.280 nan 0.000 0.460 57 K N 2.295 122.708 120.400 0.022 0.000 2.581 57 K HA 0.443 4.761 4.320 -0.003 0.000 0.249 57 K C -1.982 174.588 176.600 -0.051 0.000 0.966 57 K CA -0.573 55.640 56.287 -0.123 0.000 0.811 57 K CB 1.307 33.616 32.500 -0.319 0.000 1.223 57 K HN 0.665 nan 8.250 nan 0.000 0.438 58 F N 2.089 122.041 119.950 0.003 0.000 2.459 58 F HA 0.227 4.752 4.527 -0.003 0.000 0.346 58 F C 1.238 176.957 175.800 -0.135 0.000 1.128 58 F CA 0.218 58.143 58.000 -0.125 0.000 1.268 58 F CB 0.777 39.724 39.000 -0.089 0.000 1.161 58 F HN 0.589 nan 8.300 nan 0.000 0.583 59 A N 2.481 125.203 122.820 -0.163 0.000 2.547 59 A HA 0.072 4.390 4.320 -0.003 0.000 0.233 59 A C 0.340 177.952 177.584 0.046 0.000 1.067 59 A CA -0.603 51.331 52.037 -0.173 0.000 0.763 59 A CB -0.016 18.678 19.000 -0.510 0.000 1.007 59 A HN 0.640 nan 8.150 nan 0.000 0.506 60 E N -0.040 120.208 120.200 0.080 0.000 2.415 60 E HA 0.326 4.674 4.350 -0.003 0.000 0.262 60 E C 1.454 178.105 176.600 0.084 0.000 1.038 60 E CA 1.384 57.832 56.400 0.080 0.000 0.921 60 E CB 0.596 30.344 29.700 0.079 0.000 0.950 60 E HN 1.385 nan 8.360 nan 0.000 0.438 61 G N 2.918 111.754 108.800 0.059 0.000 2.363 61 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.238 61 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.238 61 G C 0.270 175.191 174.900 0.036 0.000 1.062 61 G CA 0.238 45.366 45.100 0.046 0.000 0.629 61 G HN 0.469 nan 8.290 nan 0.000 0.514 62 F N 4.480 124.393 119.950 -0.061 0.000 2.462 62 F HA 0.519 5.044 4.527 -0.003 0.000 0.360 62 F C 0.831 176.517 175.800 -0.190 0.000 1.134 62 F CA -0.160 57.771 58.000 -0.115 0.000 1.148 62 F CB 0.315 39.230 39.000 -0.141 0.000 1.147 62 F HN 0.228 nan 8.300 nan 0.000 0.550 63 K N 4.531 124.476 120.400 -0.757 0.000 2.502 63 K HA 0.404 4.722 4.320 -0.003 0.000 0.254 63 K C -1.763 174.296 176.600 -0.900 0.000 0.947 63 K CA -0.884 54.995 56.287 -0.680 0.000 0.834 63 K CB 2.085 34.384 32.500 -0.335 0.000 1.112 63 K HN 0.380 nan 8.250 nan 0.000 0.427 64 D N 2.412 122.276 120.400 -0.894 0.000 2.323 64 D HA -0.012 4.626 4.640 -0.003 0.000 0.242 64 D C 0.578 176.795 176.300 -0.139 0.000 1.347 64 D CA -0.325 53.440 54.000 -0.392 0.000 0.988 64 D CB 1.924 42.613 40.800 -0.185 0.000 1.314 64 D HN 0.496 nan 8.370 nan 0.000 0.564 65 S N 3.392 119.012 115.700 -0.133 0.000 2.488 65 S HA -0.165 4.303 4.470 -0.003 0.000 0.246 65 S C 1.536 176.119 174.600 -0.028 0.000 0.992 65 S CA 1.104 59.256 58.200 -0.081 0.000 0.963 65 S CB -0.046 63.112 63.200 -0.070 0.000 0.754 65 S HN 0.506 nan 8.310 nan 0.000 0.519 66 R N -0.913 119.580 120.500 -0.010 0.000 2.189 66 R HA 0.113 4.452 4.340 -0.003 0.000 0.218 66 R C -0.273 175.930 176.300 -0.161 0.000 1.074 66 R CA 0.483 56.527 56.100 -0.093 0.000 0.991 66 R CB -0.114 30.097 30.300 -0.148 0.000 0.883 66 R HN 0.400 nan 8.270 nan 0.000 0.457 67 F N 0.782 120.729 119.950 -0.006 0.000 2.411 67 F HA 0.160 4.685 4.527 -0.002 0.000 0.350 67 F C 0.775 176.615 175.800 0.068 0.000 1.114 67 F CA -0.216 57.817 58.000 0.056 0.000 1.135 67 F CB 1.362 40.465 39.000 0.172 0.000 1.120 67 F HN -0.078 nan 8.300 nan 0.000 0.495 71 V N 4.923 124.940 119.914 0.171 0.000 2.444 71 V HA 0.792 4.910 4.120 -0.003 0.000 0.294 71 V C -0.234 176.013 176.094 0.256 0.000 1.022 71 V CA -0.737 61.738 62.300 0.290 0.000 0.850 71 V CB 1.657 33.738 31.823 0.430 0.000 0.992 71 V HN 1.022 nan 8.190 nan 0.000 0.426 72 N N 1.844 120.691 118.700 0.245 0.000 3.522 72 N HA 0.345 5.083 4.740 -0.003 0.000 0.328 72 N C 0.086 175.698 175.510 0.170 0.000 1.623 72 N CA -0.725 52.438 53.050 0.188 0.000 0.812 72 N CB 0.519 39.086 38.487 0.133 0.000 2.008 72 N HN 0.141 nan 8.380 nan 0.000 0.601 73 D N -1.028 119.443 120.400 0.118 0.000 2.310 73 D HA -0.029 4.609 4.640 -0.003 0.000 0.212 73 D C 0.724 177.068 176.300 0.074 0.000 0.965 73 D CA 1.312 55.362 54.000 0.084 0.000 0.879 73 D CB 0.080 40.916 40.800 0.060 0.000 0.921 73 D HN 0.448 nan 8.370 nan 0.000 0.510 74 Q N -0.533 119.321 119.800 0.090 0.000 2.423 74 Q HA 0.141 4.479 4.340 -0.003 0.000 0.231 74 Q C 0.085 176.155 176.000 0.117 0.000 0.894 74 Q CA 0.551 56.404 55.803 0.084 0.000 0.938 74 Q CB 0.716 29.495 28.738 0.070 0.000 1.079 74 Q HN -0.123 nan 8.270 nan 0.000 0.552 75 K N -0.215 120.278 120.400 0.156 0.000 2.318 75 K HA 0.374 4.693 4.320 -0.003 0.000 0.249 75 K C -1.365 175.432 176.600 0.328 0.000 0.942 75 K CA -0.693 55.714 56.287 0.201 0.000 0.808 75 K CB 1.474 34.062 32.500 0.148 0.000 1.189 75 K HN -0.037 nan 8.250 nan 0.000 0.428 76 F N 2.384 122.446 119.950 0.187 0.000 2.542 76 F HA 0.273 4.798 4.527 -0.002 0.000 0.323 76 F C -0.934 175.112 175.800 0.411 0.000 1.411 76 F CA -0.938 57.224 58.000 0.270 0.000 1.124 76 F CB 0.441 39.580 39.000 0.231 0.000 1.331 76 F HN 0.300 nan 8.300 nan 0.000 0.560 77 D N 2.503 122.970 120.400 0.111 0.000 2.177 77 D HA 0.291 4.929 4.640 -0.003 0.000 0.247 77 D C -0.779 175.372 176.300 -0.250 0.000 1.063 77 D CA -0.133 53.894 54.000 0.045 0.000 0.867 77 D CB 2.354 43.164 40.800 0.016 0.000 1.168 77 D HN 0.298 nan 8.370 nan 0.000 0.445 78 L N 2.540 123.473 121.223 -0.484 0.000 2.272 78 L HA 0.357 4.695 4.340 -0.003 0.000 0.289 78 L C -0.732 175.868 176.870 -0.450 0.000 1.032 78 L CA -0.245 54.176 54.840 -0.698 0.000 0.810 78 L CB 0.452 41.689 42.059 -1.369 0.000 1.205 78 L HN 0.243 nan 8.230 nan 0.000 0.422 79 N N 5.447 123.964 118.700 -0.306 0.000 2.361 79 N HA 0.681 5.419 4.740 -0.003 0.000 0.302 79 N C -1.269 174.080 175.510 -0.268 0.000 1.074 79 N CA -0.549 52.355 53.050 -0.244 0.000 0.850 79 N CB 1.894 40.278 38.487 -0.171 0.000 1.228 79 N HN 0.472 nan 8.380 nan 0.000 0.491 80 I N 2.098 122.464 120.570 -0.340 0.000 2.466 80 I HA 0.385 4.553 4.170 -0.003 0.000 0.289 80 I C -0.743 175.198 176.117 -0.294 0.000 1.026 80 I CA -0.652 60.363 61.300 -0.475 0.000 1.078 80 I CB 1.785 39.410 38.000 -0.626 0.000 1.249 80 I HN 0.340 nan 8.210 nan 0.000 0.429 81 I N 5.337 125.761 120.570 -0.244 0.000 2.315 81 I HA 0.397 4.566 4.170 -0.003 0.000 0.291 81 I C 0.902 176.939 176.117 -0.133 0.000 1.006 81 I CA -0.173 61.035 61.300 -0.152 0.000 1.265 81 I CB 1.250 39.186 38.000 -0.106 0.000 1.387 81 I HN 0.908 nan 8.210 nan 0.000 0.475 82 G N 3.575 112.316 108.800 -0.097 0.000 2.368 82 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.290 82 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.290 82 G C 0.190 175.064 174.900 -0.044 0.000 1.098 82 G CA 0.166 45.231 45.100 -0.059 0.000 1.073 82 G HN 0.678 nan 8.290 nan 0.000 0.511 83 T N 0.295 114.830 114.554 -0.031 0.000 2.937 83 T HA 0.475 4.823 4.350 -0.003 0.000 0.316 83 T C 0.872 175.680 174.700 0.180 0.000 1.079 83 T CA 0.887 63.015 62.100 0.048 0.000 1.131 83 T CB 0.221 69.121 68.868 0.053 0.000 1.000 83 T HN 1.031 nan 8.240 nan 0.000 0.549 84 R N 2.574 123.182 120.500 0.179 0.000 2.869 84 R HA 0.427 4.765 4.340 -0.003 0.000 0.263 84 R C 0.592 176.670 176.300 -0.370 0.000 1.066 84 R CA -0.733 55.357 56.100 -0.016 0.000 0.960 84 R CB 0.274 30.539 30.300 -0.058 0.000 1.221 84 R HN 0.483 nan 8.270 nan 0.000 0.474 85 E N 0.775 120.488 120.200 -0.811 0.000 2.147 85 E HA -0.204 4.144 4.350 -0.003 0.000 0.199 85 E C 0.957 177.331 176.600 -0.376 0.000 1.005 85 E CA 2.222 58.029 56.400 -0.988 0.000 0.810 85 E CB -0.161 29.180 29.700 -0.599 0.000 0.736 85 E HN 0.560 nan 8.360 nan 0.000 0.460 86 D N 0.323 120.624 120.400 -0.164 0.000 2.221 86 D HA -0.132 4.506 4.640 -0.003 0.000 0.204 86 D C 1.010 177.371 176.300 0.102 0.000 0.982 86 D CA 0.898 54.892 54.000 -0.010 0.000 0.857 86 D CB -0.202 40.616 40.800 0.030 0.000 0.934 86 D HN 0.204 nan 8.370 nan 0.000 0.475 87 D N 0.230 120.733 120.400 0.171 0.000 2.312 87 D HA -0.010 4.628 4.640 -0.003 0.000 0.211 87 D C 1.217 177.741 176.300 0.374 0.000 0.964 87 D CA 0.329 54.533 54.000 0.340 0.000 0.877 87 D CB -0.390 40.604 40.800 0.323 0.000 0.924 87 D HN 0.082 nan 8.370 nan 0.000 0.515 88 G N -0.348 108.650 108.800 0.330 0.000 2.391 88 G HA2 0.395 4.353 3.960 -0.003 0.000 0.234 88 G HA3 0.395 4.353 3.960 -0.003 0.000 0.234 88 G C 0.583 175.608 174.900 0.207 0.000 1.284 88 G CA 0.490 45.795 45.100 0.341 0.000 0.873 88 G HN 0.396 nan 8.290 nan 0.000 0.549 89 G N 0.875 109.788 108.800 0.190 0.000 2.350 89 G HA2 0.338 4.296 3.960 -0.003 0.000 0.276 89 G HA3 0.338 4.296 3.960 -0.003 0.000 0.276 89 G C -1.178 173.716 174.900 -0.009 0.000 1.313 89 G CA -0.767 44.355 45.100 0.037 0.000 0.903 89 G HN 0.708 nan 8.290 nan 0.000 0.490 90 E N -0.609 119.432 120.200 -0.264 0.000 2.212 90 E HA 0.606 4.954 4.350 -0.003 0.000 0.268 90 E C -1.698 174.389 176.600 -0.855 0.000 0.902 90 E CA -0.550 55.644 56.400 -0.343 0.000 0.779 90 E CB 2.443 32.001 29.700 -0.237 0.000 1.172 90 E HN 0.418 nan 8.360 nan 0.000 0.409 91 Y N 1.367 121.352 120.300 -0.525 0.000 2.391 91 Y HA 0.451 4.999 4.550 -0.003 0.000 0.341 91 Y C -0.841 175.031 175.900 -0.047 0.000 0.965 91 Y CA -0.952 56.975 58.100 -0.288 0.000 1.067 91 Y CB 1.189 39.642 38.460 -0.012 0.000 1.199 91 Y HN 0.389 nan 8.280 nan 0.000 0.450 92 F N 1.593 121.893 119.950 0.584 0.000 2.540 92 F HA 0.520 5.046 4.527 -0.002 0.000 0.317 92 F C -0.375 175.605 175.800 0.299 0.000 1.104 92 F CA -1.588 56.602 58.000 0.315 0.000 0.913 92 F CB 1.183 40.094 39.000 -0.147 0.000 1.170 92 F HN 0.388 nan 8.300 nan 0.000 0.450 93 c N 2.537 121.142 118.600 0.009 0.000 2.281 93 c HA 0.920 5.488 4.570 -0.003 0.000 0.325 93 c C 0.210 174.382 174.090 0.137 0.000 1.282 93 c CA -0.043 56.049 56.329 -0.394 0.000 1.640 93 c CB -0.627 41.242 42.510 -1.068 0.000 2.288 93 c HN 1.015 nan 8.230 nan 0.000 0.507 94 G N 4.021 112.936 108.800 0.192 0.000 2.612 94 G HA2 0.584 4.542 3.960 -0.003 0.000 0.298 94 G HA3 0.584 4.542 3.960 -0.003 0.000 0.298 94 G C -1.860 172.962 174.900 -0.131 0.000 1.336 94 G CA -0.223 44.807 45.100 -0.117 0.000 0.953 94 G HN 0.827 nan 8.290 nan 0.000 0.482 95 E N 1.360 121.419 120.200 -0.235 0.000 2.165 95 E HA 0.455 4.803 4.350 -0.003 0.000 0.266 95 E C -0.502 175.971 176.600 -0.212 0.000 0.889 95 E CA -0.613 55.673 56.400 -0.189 0.000 0.756 95 E CB 1.962 31.556 29.700 -0.177 0.000 1.131 95 E HN 0.226 nan 8.360 nan 0.000 0.411 96 V N 4.682 124.499 119.914 -0.162 0.000 2.585 96 V HA 0.008 4.127 4.120 -0.003 0.000 0.296 96 V C -0.116 175.901 176.094 -0.128 0.000 1.035 96 V CA 0.703 62.915 62.300 -0.148 0.000 1.084 96 V CB 0.719 32.482 31.823 -0.100 0.000 0.953 96 V HN 0.727 nan 8.190 nan 0.000 0.483 97 E N 4.161 124.286 120.200 -0.125 0.000 2.580 97 E HA 0.506 4.854 4.350 -0.003 0.000 0.248 97 E C 0.684 177.234 176.600 -0.084 0.000 1.018 97 E CA 0.144 56.484 56.400 -0.100 0.000 0.775 97 E CB 1.373 31.010 29.700 -0.104 0.000 1.378 97 E HN 0.903 nan 8.360 nan 0.000 0.401 98 G N 3.936 112.695 108.800 -0.069 0.000 2.574 98 G HA2 -0.454 3.505 3.960 -0.003 0.000 0.301 98 G HA3 -0.454 3.505 3.960 -0.003 0.000 0.301 98 G C 0.665 175.532 174.900 -0.056 0.000 1.166 98 G CA 0.710 45.776 45.100 -0.056 0.000 0.971 98 G HN 0.579 nan 8.290 nan 0.000 0.542 99 N N 1.397 120.065 118.700 -0.053 0.000 2.463 99 N HA 0.275 5.013 4.740 -0.003 0.000 0.181 99 N C 0.750 176.224 175.510 -0.061 0.000 1.078 99 N CA 1.177 54.198 53.050 -0.048 0.000 0.902 99 N CB 0.219 38.683 38.487 -0.040 0.000 0.970 99 N HN 0.889 nan 8.380 nan 0.000 0.451 100 T N -2.403 112.102 114.554 -0.081 0.000 2.865 100 T HA 0.514 4.862 4.350 -0.003 0.000 0.294 100 T C -0.709 173.894 174.700 -0.162 0.000 1.119 100 T CA -0.867 61.169 62.100 -0.107 0.000 1.007 100 T CB 2.060 70.870 68.868 -0.096 0.000 1.225 100 T HN -0.083 nan 8.240 nan 0.000 0.515 101 I N 1.125 121.551 120.570 -0.240 0.000 2.437 101 I HA 0.639 4.807 4.170 -0.003 0.000 0.298 101 I C -0.688 175.155 176.117 -0.457 0.000 0.984 101 I CA -1.071 59.987 61.300 -0.402 0.000 1.214 101 I CB 1.408 39.031 38.000 -0.628 0.000 1.365 101 I HN 0.935 nan 8.210 nan 0.000 0.469 102 K N 6.177 126.314 120.400 -0.438 0.000 2.323 102 K HA 0.444 4.762 4.320 -0.003 0.000 0.259 102 K C -1.868 174.492 176.600 -0.400 0.000 0.947 102 K CA -0.279 55.800 56.287 -0.348 0.000 0.819 102 K CB 1.063 33.457 32.500 -0.177 0.000 1.109 102 K HN 0.268 nan 8.250 nan 0.000 0.429 103 F N 2.323 122.205 119.950 -0.113 0.000 2.411 103 F HA 0.230 4.755 4.527 -0.003 0.000 0.350 103 F C 1.474 177.234 175.800 -0.066 0.000 1.114 103 F CA -0.369 57.573 58.000 -0.097 0.000 1.135 103 F CB 1.973 40.887 39.000 -0.142 0.000 1.120 103 F HN 0.858 nan 8.300 nan 0.000 0.495 104 T N -2.414 112.213 114.554 0.123 0.000 2.990 104 T HA 0.270 4.618 4.350 -0.003 0.000 0.250 104 T C 0.423 175.186 174.700 0.104 0.000 1.041 104 T CA 0.023 62.164 62.100 0.070 0.000 1.010 104 T CB 0.244 69.123 68.868 0.018 0.000 1.003 104 T HN 0.418 nan 8.240 nan 0.000 0.499 105 S N -1.196 114.587 115.700 0.139 0.000 2.565 105 S HA 0.699 5.167 4.470 -0.003 0.000 0.269 105 S C -1.222 173.547 174.600 0.282 0.000 1.153 105 S CA -0.219 58.102 58.200 0.202 0.000 0.835 105 S CB 1.437 64.766 63.200 0.215 0.000 1.122 105 S HN 0.889 nan 8.310 nan 0.000 0.462 106 G N 1.081 110.111 108.800 0.384 0.000 2.720 106 G HA2 0.613 4.572 3.960 -0.003 0.000 0.295 106 G HA3 0.613 4.572 3.960 -0.003 0.000 0.295 106 G C -1.591 173.600 174.900 0.484 0.000 1.437 106 G CA -0.347 45.063 45.100 0.516 0.000 0.886 106 G HN 0.672 nan 8.290 nan 0.000 0.509 107 T N 0.490 115.318 114.554 0.457 0.000 2.886 107 T HA 0.509 4.857 4.350 -0.003 0.000 0.292 107 T C -0.231 174.621 174.700 0.253 0.000 1.012 107 T CA -0.630 61.673 62.100 0.338 0.000 0.982 107 T CB 1.846 70.875 68.868 0.268 0.000 1.018 107 T HN 0.578 nan 8.240 nan 0.000 0.451 108 R N 2.991 123.608 120.500 0.195 0.000 2.229 108 R HA 0.527 4.865 4.340 -0.003 0.000 0.328 108 R C -1.179 175.194 176.300 0.122 0.000 1.009 108 R CA -0.732 55.462 56.100 0.157 0.000 0.864 108 R CB 0.358 30.739 30.300 0.134 0.000 1.085 108 R HN 0.362 nan 8.270 nan 0.000 0.453 109 L N 5.519 126.831 121.223 0.148 0.000 2.272 109 L HA 0.320 4.658 4.340 -0.003 0.000 0.289 109 L C -0.889 176.034 176.870 0.088 0.000 1.032 109 L CA 0.167 55.050 54.840 0.071 0.000 0.810 109 L CB 1.360 43.483 42.059 0.106 0.000 1.205 109 L HN 0.755 nan 8.230 nan 0.000 0.422 110 Q N 3.065 122.844 119.800 -0.035 0.000 2.501 110 Q HA 0.613 4.951 4.340 -0.003 0.000 0.288 110 Q C -1.550 174.364 176.000 -0.143 0.000 1.051 110 Q CA -0.798 55.034 55.803 0.047 0.000 0.788 110 Q CB 1.857 30.626 28.738 0.052 0.000 1.469 110 Q HN 0.432 nan 8.270 nan 0.000 0.416 111 F N 0.000 119.946 119.950 -0.006 0.000 2.286 111 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 111 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 111 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574