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 1twj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKVKVYVSL KESVLDPQGS AVQHALHSMT YNEVQDVRIG KYMELTIEKS DATA SEQUENCE DRDLDVLVKE MCEKLLANTV IEDYRYEVEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.153 176.300 -0.246 0.000 1.140 1 M CA 0.000 55.189 55.300 -0.185 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 Y N 1.751 122.056 120.300 0.008 0.000 2.342 2 Y HA 0.504 5.054 4.550 0.001 0.000 0.334 2 Y C 0.680 176.588 175.900 0.013 0.000 1.067 2 Y CA -0.451 57.659 58.100 0.017 0.000 1.128 2 Y CB 1.257 39.729 38.460 0.020 0.000 1.200 2 Y HN 0.273 nan 8.280 nan 0.000 0.464 3 K N 3.056 123.561 120.400 0.176 0.000 2.240 3 K HA 0.504 4.824 4.320 -0.000 0.000 0.271 3 K C -1.358 175.315 176.600 0.121 0.000 1.018 3 K CA -0.507 55.844 56.287 0.106 0.000 0.874 3 K CB 1.564 34.109 32.500 0.075 0.000 1.098 3 K HN 0.445 nan 8.250 nan 0.000 0.458 4 V N 4.660 124.620 119.914 0.075 0.000 2.349 4 V HA 0.276 4.395 4.120 -0.000 0.000 0.284 4 V C -0.158 175.950 176.094 0.023 0.000 1.014 4 V CA -0.945 61.395 62.300 0.067 0.000 0.826 4 V CB 1.236 33.054 31.823 -0.008 0.000 1.009 4 V HN 0.525 nan 8.190 nan 0.000 0.431 5 K N 3.599 124.035 120.400 0.060 0.000 2.248 5 K HA 0.640 4.960 4.320 -0.000 0.000 0.281 5 K C -0.793 175.760 176.600 -0.078 0.000 1.054 5 K CA -0.403 55.837 56.287 -0.078 0.000 0.903 5 K CB 1.950 34.406 32.500 -0.072 0.000 1.077 5 K HN 0.445 nan 8.250 nan 0.000 0.474 6 V N 4.522 124.308 119.914 -0.213 0.000 2.459 6 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 6 V C -1.131 174.837 176.094 -0.211 0.000 1.029 6 V CA -0.833 61.429 62.300 -0.064 0.000 0.874 6 V CB 0.784 32.559 31.823 -0.079 0.000 0.985 6 V HN 0.563 nan 8.190 nan 0.000 0.438 7 Y N 3.466 123.851 120.300 0.142 0.000 2.345 7 Y HA 0.643 5.192 4.550 -0.000 0.000 0.331 7 Y C -0.059 175.924 175.900 0.139 0.000 0.959 7 Y CA -0.884 57.282 58.100 0.110 0.000 1.204 7 Y CB 1.748 40.263 38.460 0.091 0.000 1.135 7 Y HN 0.352 nan 8.280 nan 0.000 0.477 8 V N 2.554 122.597 119.914 0.215 0.000 2.513 8 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 8 V C 0.231 176.406 176.094 0.134 0.000 1.035 8 V CA -0.241 62.167 62.300 0.181 0.000 0.889 8 V CB 1.679 33.572 31.823 0.118 0.000 0.988 8 V HN 0.909 nan 8.190 nan 0.000 0.440 9 S N 3.277 119.045 115.700 0.115 0.000 3.186 9 S HA 0.569 5.039 4.470 -0.000 0.000 0.253 9 S C -0.095 174.539 174.600 0.057 0.000 1.071 9 S CA -0.168 58.080 58.200 0.080 0.000 0.796 9 S CB 0.546 63.790 63.200 0.072 0.000 0.818 9 S HN 0.533 nan 8.310 nan 0.000 0.498 10 L N 2.002 123.257 121.223 0.054 0.000 5.724 10 L HA -0.006 4.334 4.340 -0.000 0.000 0.234 10 L C -1.397 175.491 176.870 0.030 0.000 1.210 10 L CA -0.674 54.190 54.840 0.039 0.000 0.659 10 L CB 0.316 42.393 42.059 0.030 0.000 1.390 10 L HN 0.170 nan 8.230 nan 0.000 0.133 11 K N 2.621 123.036 120.400 0.026 0.000 2.542 11 K HA -0.056 4.264 4.320 -0.000 0.000 0.276 11 K C 0.788 177.396 176.600 0.012 0.000 0.963 11 K CA 0.295 56.591 56.287 0.016 0.000 0.975 11 K CB 0.575 33.083 32.500 0.013 0.000 0.901 11 K HN 0.583 nan 8.250 nan 0.000 0.506 12 E N 0.388 120.592 120.200 0.007 0.000 2.511 12 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 12 E C 0.794 177.397 176.600 0.005 0.000 1.066 12 E CA 0.500 56.904 56.400 0.006 0.000 0.871 12 E CB 0.161 29.862 29.700 0.002 0.000 0.863 12 E HN 0.572 nan 8.360 nan 0.000 0.520 13 S N -0.597 115.106 115.700 0.005 0.000 2.572 13 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 13 S C 0.287 174.891 174.600 0.006 0.000 0.963 13 S CA -0.550 57.652 58.200 0.005 0.000 0.939 13 S CB 0.487 63.689 63.200 0.003 0.000 0.804 13 S HN -0.117 nan 8.310 nan 0.000 0.480 14 V N 2.241 122.160 119.914 0.008 0.000 2.604 14 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 14 V C -0.026 176.073 176.094 0.008 0.000 1.043 14 V CA -1.021 61.284 62.300 0.009 0.000 0.888 14 V CB 1.861 33.691 31.823 0.012 0.000 0.995 14 V HN 0.443 nan 8.190 nan 0.000 0.429 15 L N 2.830 124.056 121.223 0.006 0.000 2.472 15 L HA 0.420 4.760 4.340 -0.000 0.000 0.260 15 L C 0.019 176.892 176.870 0.005 0.000 1.209 15 L CA 0.015 54.858 54.840 0.004 0.000 0.817 15 L CB 0.347 42.406 42.059 0.001 0.000 1.106 15 L HN 0.605 nan 8.230 nan 0.000 0.479 16 D N 0.251 120.654 120.400 0.004 0.000 2.405 16 D HA 0.270 4.910 4.640 -0.000 0.000 0.264 16 D C -1.928 174.373 176.300 0.001 0.000 1.240 16 D CA -1.769 52.234 54.000 0.005 0.000 0.893 16 D CB 1.299 42.105 40.800 0.009 0.000 1.198 16 D HN 0.057 nan 8.370 nan 0.000 0.514 17 P HA -0.173 nan 4.420 nan 0.000 0.216 17 P C 1.442 178.740 177.300 -0.003 0.000 1.153 17 P CA 1.058 64.155 63.100 -0.006 0.000 0.858 17 P CB 0.429 32.125 31.700 -0.006 0.000 0.789 18 Q N -0.960 118.842 119.800 0.003 0.000 2.124 18 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 18 Q C 2.394 178.399 176.000 0.008 0.000 0.977 18 Q CA 2.031 57.838 55.803 0.007 0.000 0.850 18 Q CB -1.567 27.177 28.738 0.009 0.000 0.901 18 Q HN 0.300 nan 8.270 nan 0.000 0.429 19 G N 0.075 108.880 108.800 0.007 0.000 2.402 19 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 19 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 19 G C 1.699 176.599 174.900 -0.000 0.000 1.162 19 G CA 0.921 46.025 45.100 0.006 0.000 0.777 19 G HN 0.328 nan 8.290 nan 0.000 0.539 20 S N 1.164 116.861 115.700 -0.006 0.000 2.359 20 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 20 S C 2.819 177.419 174.600 0.000 0.000 1.035 20 S CA 1.321 59.512 58.200 -0.015 0.000 1.018 20 S CB -0.497 62.689 63.200 -0.023 0.000 0.876 20 S HN 0.588 nan 8.310 nan 0.000 0.448 21 A N 0.961 123.786 122.820 0.009 0.000 1.948 21 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 21 A C 2.324 179.946 177.584 0.063 0.000 1.177 21 A CA 1.684 53.744 52.037 0.037 0.000 0.636 21 A CB -0.868 18.148 19.000 0.025 0.000 0.815 21 A HN 0.363 nan 8.150 nan 0.000 0.449 22 V N -0.276 119.658 119.914 0.033 0.000 2.323 22 V HA -0.293 3.827 4.120 -0.000 0.000 0.244 22 V C 2.697 178.802 176.094 0.017 0.000 1.041 22 V CA 2.218 64.536 62.300 0.030 0.000 1.025 22 V CB -0.804 31.031 31.823 0.020 0.000 0.656 22 V HN 0.796 nan 8.190 nan 0.000 0.451 23 Q N -0.120 119.668 119.800 -0.020 0.000 2.030 23 Q HA -0.333 4.007 4.340 -0.000 0.000 0.204 23 Q C 2.291 178.172 176.000 -0.197 0.000 0.986 23 Q CA 2.587 58.321 55.803 -0.115 0.000 0.843 23 Q CB -0.321 28.314 28.738 -0.172 0.000 0.904 23 Q HN 0.810 nan 8.270 nan 0.000 0.420 24 H N -0.302 118.647 119.070 -0.201 0.000 2.353 24 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 24 H C 1.713 177.033 175.328 -0.012 0.000 1.103 24 H CA 2.168 58.138 56.048 -0.130 0.000 1.293 24 H CB -0.294 29.427 29.762 -0.068 0.000 1.372 24 H HN 0.413 nan 8.280 nan 0.000 0.501 25 A N 0.134 122.954 122.820 -0.000 0.000 1.933 25 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 25 A C 2.531 180.139 177.584 0.040 0.000 1.175 25 A CA 1.454 53.487 52.037 -0.006 0.000 0.628 25 A CB -0.758 18.270 19.000 0.048 0.000 0.814 25 A HN 0.470 nan 8.150 nan 0.000 0.444 26 L N -1.636 119.648 121.223 0.101 0.000 2.109 26 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 26 L C 2.504 179.558 176.870 0.306 0.000 1.086 26 L CA 1.190 56.184 54.840 0.255 0.000 0.760 26 L CB -0.585 41.618 42.059 0.240 0.000 0.910 26 L HN 0.531 nan 8.230 nan 0.000 0.437 27 H N -1.281 117.801 119.070 0.021 0.000 2.357 27 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 27 H C 2.327 177.591 175.328 -0.107 0.000 1.082 27 H CA 1.084 57.113 56.048 -0.030 0.000 1.342 27 H CB 0.251 29.989 29.762 -0.039 0.000 1.389 27 H HN 0.271 nan 8.280 nan 0.000 0.511 28 S N 0.465 116.144 115.700 -0.036 0.000 2.500 28 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 28 S C 1.709 176.253 174.600 -0.093 0.000 0.989 28 S CA 0.877 59.014 58.200 -0.106 0.000 0.951 28 S CB -0.050 63.051 63.200 -0.164 0.000 0.759 28 S HN 0.370 nan 8.310 nan 0.000 0.523 29 M N 0.643 120.187 119.600 -0.094 0.000 2.383 29 M HA 0.109 4.589 4.480 -0.000 0.000 0.247 29 M C 1.084 177.078 176.300 -0.509 0.000 1.117 29 M CA 0.690 55.856 55.300 -0.224 0.000 0.995 29 M CB 0.178 32.718 32.600 -0.099 0.000 1.480 29 M HN 0.500 nan 8.290 nan 0.000 0.485 30 T N -4.670 109.678 114.554 -0.343 0.000 5.688 30 T HA -0.246 4.104 4.350 -0.000 0.000 0.271 30 T C 0.092 174.620 174.700 -0.287 0.000 2.206 30 T CA 0.579 62.483 62.100 -0.328 0.000 3.756 30 T CB -2.381 66.279 68.868 -0.346 0.000 0.647 30 T HN 0.566 nan 8.240 nan 0.000 1.008 31 Y N 2.522 122.806 120.300 -0.027 0.000 3.127 31 Y HA 0.414 4.964 4.550 0.000 0.000 0.387 31 Y C 2.297 178.154 175.900 -0.072 0.000 1.029 31 Y CA 0.169 58.260 58.100 -0.015 0.000 1.905 31 Y CB -1.229 37.252 38.460 0.036 0.000 2.007 31 Y HN 0.735 nan 8.280 nan 0.000 0.435 32 N N 1.014 119.624 118.700 -0.149 0.000 2.588 32 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 32 N C 1.481 176.841 175.510 -0.250 0.000 1.094 32 N CA 1.287 54.036 53.050 -0.500 0.000 0.921 32 N CB -0.343 37.918 38.487 -0.377 0.000 0.959 32 N HN 0.578 nan 8.380 nan 0.000 0.448 33 E N -0.136 120.040 120.200 -0.039 0.000 2.494 33 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 33 E C -0.483 176.160 176.600 0.071 0.000 1.074 33 E CA 0.085 56.495 56.400 0.017 0.000 0.867 33 E CB -0.490 29.230 29.700 0.034 0.000 0.924 33 E HN 0.379 nan 8.360 nan 0.000 0.502 34 V N 2.219 122.222 119.914 0.148 0.000 2.353 34 V HA 0.162 4.282 4.120 -0.000 0.000 0.264 34 V C 1.628 177.862 176.094 0.232 0.000 1.049 34 V CA 0.652 63.064 62.300 0.186 0.000 0.896 34 V CB 0.472 32.425 31.823 0.216 0.000 1.025 34 V HN 0.387 nan 8.190 nan 0.000 0.475 35 Q N 3.172 123.049 119.800 0.128 0.000 2.245 35 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 35 Q C 0.726 176.774 176.000 0.079 0.000 0.955 35 Q CA 1.666 57.534 55.803 0.108 0.000 0.870 35 Q CB 0.129 28.906 28.738 0.065 0.000 0.945 35 Q HN 0.887 nan 8.270 nan 0.000 0.461 36 D N -2.961 117.475 120.400 0.060 0.000 2.685 36 D HA 0.452 5.092 4.640 -0.000 0.000 0.236 36 D C -1.947 174.368 176.300 0.024 0.000 1.233 36 D CA -0.270 53.749 54.000 0.031 0.000 0.760 36 D CB 2.082 42.897 40.800 0.024 0.000 1.410 36 D HN 0.086 nan 8.370 nan 0.000 0.439 37 V N 3.153 123.074 119.914 0.011 0.000 2.524 37 V HA 0.610 4.730 4.120 -0.000 0.000 0.297 37 V C -0.558 175.542 176.094 0.010 0.000 1.035 37 V CA -0.828 61.478 62.300 0.011 0.000 0.867 37 V CB 1.561 33.388 31.823 0.007 0.000 1.004 37 V HN 0.446 nan 8.190 nan 0.000 0.426 38 R N 4.647 125.155 120.500 0.014 0.000 2.393 38 R HA 0.669 5.009 4.340 -0.000 0.000 0.310 38 R C -0.904 175.409 176.300 0.021 0.000 0.968 38 R CA -0.580 55.530 56.100 0.017 0.000 0.867 38 R CB 2.283 32.594 30.300 0.019 0.000 1.124 38 R HN 0.615 nan 8.270 nan 0.000 0.450 39 I N 1.441 122.025 120.570 0.023 0.000 2.378 39 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 39 I C 0.706 176.843 176.117 0.034 0.000 0.992 39 I CA -0.503 60.813 61.300 0.026 0.000 1.154 39 I CB 2.085 40.097 38.000 0.020 0.000 1.315 39 I HN 0.589 nan 8.210 nan 0.000 0.448 40 G N 5.024 113.850 108.800 0.044 0.000 2.714 40 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 40 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 40 G C -1.269 173.663 174.900 0.053 0.000 1.308 40 G CA -0.705 44.429 45.100 0.057 0.000 0.964 40 G HN 0.437 nan 8.290 nan 0.000 0.484 41 K N -0.682 119.750 120.400 0.053 0.000 2.138 41 K HA 0.622 4.942 4.320 -0.000 0.000 0.263 41 K C -1.081 175.526 176.600 0.011 0.000 0.965 41 K CA -0.454 55.847 56.287 0.024 0.000 0.868 41 K CB 1.571 34.077 32.500 0.009 0.000 1.083 41 K HN 0.673 nan 8.250 nan 0.000 0.443 42 Y N 2.226 122.502 120.300 -0.041 0.000 2.391 42 Y HA 0.675 5.225 4.550 -0.000 0.000 0.341 42 Y C -0.793 175.007 175.900 -0.167 0.000 0.965 42 Y CA -1.313 56.694 58.100 -0.156 0.000 1.067 42 Y CB 1.487 39.887 38.460 -0.100 0.000 1.199 42 Y HN 0.624 nan 8.280 nan 0.000 0.450 43 M N 3.063 122.522 119.600 -0.236 0.000 2.326 43 M HA 0.390 4.870 4.480 -0.000 0.000 0.292 43 M C -0.880 175.322 176.300 -0.162 0.000 1.081 43 M CA -0.603 54.603 55.300 -0.158 0.000 0.919 43 M CB 2.815 35.341 32.600 -0.122 0.000 1.634 43 M HN 0.841 nan 8.290 nan 0.000 0.451 44 E N 3.188 123.324 120.200 -0.107 0.000 2.113 44 E HA 0.546 4.896 4.350 -0.000 0.000 0.273 44 E C -1.770 174.799 176.600 -0.052 0.000 0.924 44 E CA -0.589 55.766 56.400 -0.075 0.000 0.764 44 E CB 1.004 30.675 29.700 -0.048 0.000 1.104 44 E HN 0.512 nan 8.360 nan 0.000 0.406 45 L N 3.100 124.296 121.223 -0.044 0.000 2.334 45 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 45 L C -0.165 176.703 176.870 -0.004 0.000 1.020 45 L CA -0.382 54.438 54.840 -0.034 0.000 0.812 45 L CB 2.209 44.234 42.059 -0.057 0.000 1.264 45 L HN 0.463 nan 8.230 nan 0.000 0.439 46 T N 3.194 117.749 114.554 0.002 0.000 2.864 46 T HA 0.630 4.980 4.350 -0.000 0.000 0.310 46 T C -0.177 174.542 174.700 0.032 0.000 1.040 46 T CA -0.207 61.907 62.100 0.023 0.000 0.977 46 T CB 0.273 69.148 68.868 0.012 0.000 0.976 46 T HN 0.223 nan 8.240 nan 0.000 0.459 47 I N 2.241 122.855 120.570 0.074 0.000 2.460 47 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 47 I C 0.408 176.606 176.117 0.136 0.000 0.989 47 I CA -0.867 60.486 61.300 0.088 0.000 1.173 47 I CB 1.997 40.044 38.000 0.079 0.000 1.338 47 I HN 0.530 nan 8.210 nan 0.000 0.456 48 E N 5.017 125.274 120.200 0.094 0.000 2.073 48 E HA 0.312 4.662 4.350 -0.000 0.000 0.269 48 E C -0.118 176.555 176.600 0.120 0.000 0.917 48 E CA -0.630 55.822 56.400 0.086 0.000 0.757 48 E CB 0.864 30.587 29.700 0.039 0.000 1.111 48 E HN 0.587 nan 8.360 nan 0.000 0.410 49 K N 2.156 122.685 120.400 0.214 0.000 2.476 49 K HA 0.136 4.456 4.320 -0.000 0.000 0.273 49 K C 0.065 176.727 176.600 0.103 0.000 1.056 49 K CA 1.212 57.636 56.287 0.229 0.000 1.150 49 K CB -0.421 32.282 32.500 0.339 0.000 0.838 49 K HN 0.680 nan 8.250 nan 0.000 0.486 50 S N 0.313 116.050 115.700 0.062 0.000 2.786 50 S HA 0.676 5.146 4.470 -0.000 0.000 0.302 50 S C 1.410 176.024 174.600 0.024 0.000 1.080 50 S CA 0.312 58.532 58.200 0.033 0.000 0.925 50 S CB 0.335 63.544 63.200 0.015 0.000 1.325 50 S HN 1.148 nan 8.310 nan 0.000 0.576 51 D N -0.738 119.670 120.400 0.013 0.000 2.324 51 D HA 0.344 4.983 4.640 -0.000 0.000 0.235 51 D C 0.594 176.895 176.300 0.002 0.000 1.095 51 D CA 0.252 54.257 54.000 0.010 0.000 0.871 51 D CB -0.213 40.591 40.800 0.007 0.000 0.906 51 D HN 0.526 nan 8.370 nan 0.000 0.522 52 R N 0.556 121.053 120.500 -0.005 0.000 2.445 52 R HA 0.341 4.681 4.340 -0.000 0.000 0.308 52 R C -1.207 175.077 176.300 -0.027 0.000 0.961 52 R CA -0.639 55.452 56.100 -0.016 0.000 0.862 52 R CB 1.059 31.345 30.300 -0.023 0.000 1.144 52 R HN -0.002 nan 8.270 nan 0.000 0.447 53 D N 4.117 124.501 120.400 -0.026 0.000 2.533 53 D HA -0.095 4.545 4.640 -0.000 0.000 0.236 53 D C 1.192 177.451 176.300 -0.069 0.000 1.137 53 D CA 0.212 54.191 54.000 -0.036 0.000 0.867 53 D CB 0.960 41.748 40.800 -0.020 0.000 1.170 53 D HN 0.400 nan 8.370 nan 0.000 0.474 54 L N 3.570 124.725 121.223 -0.112 0.000 2.012 54 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 54 L C 1.923 178.716 176.870 -0.129 0.000 1.073 54 L CA 1.904 56.635 54.840 -0.182 0.000 0.748 54 L CB -0.470 41.393 42.059 -0.328 0.000 0.891 54 L HN 0.471 nan 8.230 nan 0.000 0.431 55 D N -1.371 119.001 120.400 -0.047 0.000 2.144 55 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 55 D C 2.014 178.305 176.300 -0.015 0.000 0.984 55 D CA 1.683 55.697 54.000 0.023 0.000 0.834 55 D CB -0.925 39.929 40.800 0.090 0.000 0.955 55 D HN 0.282 nan 8.370 nan 0.000 0.465 56 V N 0.509 120.407 119.914 -0.026 0.000 2.295 56 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 56 V C 2.627 178.686 176.094 -0.059 0.000 1.049 56 V CA 1.374 63.659 62.300 -0.026 0.000 1.024 56 V CB -0.654 31.157 31.823 -0.021 0.000 0.648 56 V HN 0.170 nan 8.190 nan 0.000 0.447 57 L N 0.075 121.247 121.223 -0.086 0.000 2.012 57 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 57 L C 2.365 179.140 176.870 -0.158 0.000 1.073 57 L CA 1.976 56.751 54.840 -0.108 0.000 0.748 57 L CB -0.608 41.384 42.059 -0.113 0.000 0.891 57 L HN 0.144 nan 8.230 nan 0.000 0.431 58 V N -0.160 119.615 119.914 -0.233 0.000 2.358 58 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 58 V C 2.627 178.547 176.094 -0.290 0.000 1.047 58 V CA 2.060 64.140 62.300 -0.366 0.000 1.035 58 V CB -0.768 30.613 31.823 -0.737 0.000 0.658 58 V HN 0.526 nan 8.190 nan 0.000 0.452 59 K N 0.144 120.456 120.400 -0.147 0.000 2.032 59 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 59 K C 2.160 178.715 176.600 -0.076 0.000 1.048 59 K CA 2.048 58.320 56.287 -0.024 0.000 0.927 59 K CB -0.152 32.394 32.500 0.076 0.000 0.712 59 K HN 0.559 nan 8.250 nan 0.000 0.441 60 E N 0.137 120.291 120.200 -0.077 0.000 2.051 60 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 60 E C 2.139 178.676 176.600 -0.105 0.000 0.991 60 E CA 1.660 58.018 56.400 -0.070 0.000 0.799 60 E CB -0.062 29.604 29.700 -0.056 0.000 0.748 60 E HN 0.375 nan 8.360 nan 0.000 0.449 61 M N 0.056 119.570 119.600 -0.143 0.000 2.117 61 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 61 M C 2.507 178.689 176.300 -0.197 0.000 1.065 61 M CA 1.035 56.243 55.300 -0.154 0.000 1.114 61 M CB -0.305 32.197 32.600 -0.165 0.000 1.361 61 M HN 0.288 nan 8.290 nan 0.000 0.408 62 C N 0.865 119.979 119.300 -0.310 0.000 2.453 62 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 62 C C 2.615 177.443 174.990 -0.271 0.000 1.262 62 C CA 1.396 60.143 59.018 -0.452 0.000 1.718 62 C CB -1.288 25.788 27.740 -1.106 0.000 2.031 62 C HN 0.649 nan 8.230 nan 0.000 0.480 63 E N 1.193 121.293 120.200 -0.168 0.000 2.204 63 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 63 E C 1.602 178.185 176.600 -0.028 0.000 0.989 63 E CA 1.233 57.617 56.400 -0.028 0.000 0.824 63 E CB -0.231 29.484 29.700 0.026 0.000 0.756 63 E HN 0.608 nan 8.360 nan 0.000 0.477 64 K N -0.707 119.660 120.400 -0.055 0.000 2.354 64 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 64 K C 1.044 177.617 176.600 -0.044 0.000 1.038 64 K CA 0.225 56.488 56.287 -0.040 0.000 1.052 64 K CB 0.658 33.133 32.500 -0.040 0.000 0.861 64 K HN 0.103 nan 8.250 nan 0.000 0.535 65 L N -1.284 119.901 121.223 -0.063 0.000 1.918 65 L HA 0.157 4.497 4.340 -0.000 0.000 0.150 65 L C 1.095 177.927 176.870 -0.064 0.000 1.315 65 L CA 0.463 55.269 54.840 -0.057 0.000 1.085 65 L CB -0.146 41.877 42.059 -0.059 0.000 2.248 65 L HN -0.104 nan 8.230 nan 0.000 0.481 66 L N 1.265 122.430 121.223 -0.097 0.000 2.042 66 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 66 L C 0.708 177.532 176.870 -0.077 0.000 1.076 66 L CA 1.215 55.993 54.840 -0.102 0.000 0.749 66 L CB -0.610 41.354 42.059 -0.158 0.000 0.893 66 L HN 0.406 nan 8.230 nan 0.000 0.432 67 A N -0.066 122.705 122.820 -0.082 0.000 2.353 67 A HA 0.330 4.650 4.320 -0.000 0.000 0.299 67 A C -0.552 177.047 177.584 0.026 0.000 1.089 67 A CA -0.589 51.444 52.037 -0.007 0.000 0.736 67 A CB 0.678 19.703 19.000 0.041 0.000 1.195 67 A HN 0.115 nan 8.150 nan 0.000 0.447 68 N N 2.425 121.145 118.700 0.033 0.000 2.406 68 N HA -0.038 4.702 4.740 -0.000 0.000 0.274 68 N C 1.118 176.664 175.510 0.060 0.000 1.249 68 N CA 0.978 54.049 53.050 0.035 0.000 0.951 68 N CB 1.017 39.519 38.487 0.026 0.000 1.241 68 N HN 0.650 nan 8.380 nan 0.000 0.485 69 T N 2.293 116.888 114.554 0.069 0.000 2.996 69 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 69 T C 1.486 176.220 174.700 0.057 0.000 1.126 69 T CA 1.081 63.233 62.100 0.086 0.000 1.103 69 T CB 0.138 69.056 68.868 0.083 0.000 0.870 69 T HN 0.318 nan 8.240 nan 0.000 0.528 70 V N 1.067 121.006 119.914 0.041 0.000 2.878 70 V HA 0.187 4.307 4.120 -0.000 0.000 0.250 70 V C 1.960 178.071 176.094 0.028 0.000 1.075 70 V CA 1.373 63.690 62.300 0.029 0.000 1.096 70 V CB -0.098 31.738 31.823 0.022 0.000 0.724 70 V HN 0.783 nan 8.190 nan 0.000 0.467 71 I N -3.387 117.202 120.570 0.033 0.000 4.225 71 I HA 0.506 4.676 4.170 -0.000 0.000 0.327 71 I C 0.195 176.335 176.117 0.038 0.000 1.422 71 I CA -0.069 61.248 61.300 0.029 0.000 1.150 71 I CB 0.517 38.532 38.000 0.023 0.000 1.192 71 I HN 0.084 nan 8.210 nan 0.000 0.440 72 E N 1.063 121.296 120.200 0.054 0.000 2.393 72 E HA 0.479 4.829 4.350 -0.000 0.000 0.273 72 E C -1.379 175.277 176.600 0.093 0.000 0.918 72 E CA -0.799 55.645 56.400 0.073 0.000 0.773 72 E CB 2.250 32.002 29.700 0.086 0.000 1.275 72 E HN 0.108 nan 8.360 nan 0.000 0.451 73 D N 0.232 120.689 120.400 0.096 0.000 2.423 73 D HA 0.437 5.077 4.640 -0.000 0.000 0.235 73 D C -1.126 175.273 176.300 0.165 0.000 1.011 73 D CA -0.285 53.754 54.000 0.065 0.000 0.963 73 D CB 1.842 42.643 40.800 0.002 0.000 1.349 73 D HN 0.408 nan 8.370 nan 0.000 0.508 74 Y N -2.006 118.337 120.300 0.071 0.000 2.670 74 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 74 Y C -1.074 174.903 175.900 0.129 0.000 1.185 74 Y CA -1.206 56.960 58.100 0.110 0.000 1.053 74 Y CB 1.551 40.077 38.460 0.110 0.000 1.298 74 Y HN 0.452 nan 8.280 nan 0.000 0.459 75 R N 0.681 121.439 120.500 0.429 0.000 2.716 75 R HA 0.724 5.064 4.340 -0.000 0.000 0.271 75 R C -2.176 174.451 176.300 0.545 0.000 1.028 75 R CA -0.927 55.362 56.100 0.315 0.000 0.883 75 R CB 2.310 32.667 30.300 0.096 0.000 1.250 75 R HN 1.053 nan 8.270 nan 0.000 0.465 76 Y N -1.780 118.689 120.300 0.281 0.000 2.670 76 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 76 Y C -1.610 174.418 175.900 0.213 0.000 1.185 76 Y CA -1.176 57.088 58.100 0.274 0.000 1.053 76 Y CB 1.888 40.453 38.460 0.176 0.000 1.298 76 Y HN 0.718 nan 8.280 nan 0.000 0.459 77 E N 1.163 121.612 120.200 0.415 0.000 2.266 77 E HA 0.673 5.023 4.350 -0.000 0.000 0.268 77 E C -1.666 175.105 176.600 0.286 0.000 0.879 77 E CA -1.240 55.311 56.400 0.252 0.000 0.762 77 E CB 3.204 33.060 29.700 0.260 0.000 1.199 77 E HN 0.507 nan 8.360 nan 0.000 0.422 78 V N 1.416 121.457 119.914 0.211 0.000 2.604 78 V HA 0.795 4.914 4.120 -0.000 0.000 0.305 78 V C -0.162 176.039 176.094 0.178 0.000 1.043 78 V CA -0.422 62.008 62.300 0.217 0.000 0.888 78 V CB 1.462 33.417 31.823 0.220 0.000 0.995 78 V HN 0.867 nan 8.190 nan 0.000 0.429 79 E N 2.344 122.661 120.200 0.195 0.000 2.390 79 E HA 0.667 5.017 4.350 -0.000 0.000 0.280 79 E C -0.996 175.686 176.600 0.136 0.000 0.992 79 E CA -0.771 55.715 56.400 0.144 0.000 0.790 79 E CB 1.712 31.470 29.700 0.098 0.000 1.248 79 E HN 0.743 nan 8.360 nan 0.000 0.447 80 E N 0.000 120.234 120.200 0.057 0.000 2.725 80 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 80 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 80 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 80 E HN 0.000 nan 8.360 nan 0.000 0.440