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 3nfg_1_I DATA FIRST_RESID 5 DATA SEQUENCE RSIAIDSYQE DPSVVVSNFF KGVRVPKDTE FQLYKKRKQD QFVLHGENER DATA SEQUENCE LEYDGETDEL TTKTNQYXVG LYDKQSGKIN LYRAPVVTSK IVSK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.297 176.300 -0.006 0.000 0.893 5 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 5 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 6 S N 2.844 118.541 115.700 -0.006 0.000 2.605 6 S HA 0.619 5.089 4.470 0.000 0.000 0.279 6 S C -0.819 173.777 174.600 -0.007 0.000 1.166 6 S CA -0.604 57.591 58.200 -0.007 0.000 0.975 6 S CB 0.574 63.769 63.200 -0.008 0.000 1.111 6 S HN 0.688 nan 8.310 nan 0.000 0.465 7 I N 3.833 124.398 120.570 -0.008 0.000 2.471 7 I HA 0.367 4.537 4.170 0.000 0.000 0.286 7 I C 0.960 177.073 176.117 -0.007 0.000 1.079 7 I CA -0.335 60.961 61.300 -0.007 0.000 1.398 7 I CB 0.086 38.082 38.000 -0.007 0.000 1.403 7 I HN 0.734 nan 8.210 nan 0.000 0.530 8 A N 7.831 130.649 122.820 -0.003 0.000 2.366 8 A HA 0.559 4.879 4.320 0.000 0.000 0.272 8 A C 0.116 177.701 177.584 0.001 0.000 1.135 8 A CA -0.471 51.564 52.037 -0.002 0.000 0.804 8 A CB 0.094 19.095 19.000 0.001 0.000 1.064 8 A HN 0.684 nan 8.150 nan 0.000 0.499 9 I N 2.870 123.440 120.570 -0.000 0.000 2.294 9 I HA 0.062 4.232 4.170 0.000 0.000 0.295 9 I C 0.682 176.813 176.117 0.023 0.000 1.098 9 I CA 0.084 61.390 61.300 0.009 0.000 1.277 9 I CB 0.882 38.878 38.000 -0.006 0.000 1.434 9 I HN 0.859 nan 8.210 nan 0.000 0.498 10 D N 3.578 123.995 120.400 0.027 0.000 2.137 10 D HA -0.061 4.579 4.640 0.000 0.000 0.202 10 D C 0.436 176.760 176.300 0.040 0.000 0.970 10 D CA 0.994 55.010 54.000 0.028 0.000 0.837 10 D CB 0.473 41.286 40.800 0.021 0.000 0.981 10 D HN 0.554 nan 8.370 nan 0.000 0.475 11 S N -1.658 114.078 115.700 0.059 0.000 2.533 11 S HA 0.431 4.901 4.470 0.000 0.000 0.271 11 S C -1.508 173.179 174.600 0.145 0.000 1.143 11 S CA -1.024 57.222 58.200 0.077 0.000 0.891 11 S CB 1.486 64.711 63.200 0.042 0.000 1.105 11 S HN 0.113 nan 8.310 nan 0.000 0.468 12 Y N 1.800 122.098 120.300 -0.002 0.000 2.329 12 Y HA 0.658 5.208 4.550 0.000 0.000 0.328 12 Y C -0.860 175.039 175.900 -0.003 0.000 0.992 12 Y CA -0.627 57.471 58.100 -0.003 0.000 1.151 12 Y CB 1.971 40.429 38.460 -0.003 0.000 1.150 12 Y HN 0.890 nan 8.280 nan 0.000 0.450 13 Q N 4.407 123.941 119.800 -0.445 0.000 2.372 13 Q HA 0.301 4.641 4.340 0.000 0.000 0.259 13 Q C -0.010 175.596 176.000 -0.657 0.000 0.993 13 Q CA 0.047 55.595 55.803 -0.424 0.000 0.854 13 Q CB 1.538 30.163 28.738 -0.188 0.000 1.231 13 Q HN 0.892 nan 8.270 nan 0.000 0.462 14 E N 2.411 122.247 120.200 -0.607 0.000 2.190 14 E HA 0.003 4.353 4.350 0.000 0.000 0.191 14 E C -0.414 176.066 176.600 -0.201 0.000 0.978 14 E CA 0.377 56.512 56.400 -0.442 0.000 0.839 14 E CB 0.532 30.060 29.700 -0.288 0.000 0.787 14 E HN 0.700 nan 8.360 nan 0.000 0.473 15 D N 1.554 121.860 120.400 -0.157 0.000 2.339 15 D HA 0.096 4.736 4.640 0.000 0.000 0.245 15 D C -2.250 174.001 176.300 -0.080 0.000 1.115 15 D CA -1.252 52.693 54.000 -0.091 0.000 0.917 15 D CB 0.633 41.391 40.800 -0.071 0.000 1.192 15 D HN -0.015 nan 8.370 nan 0.000 0.428 16 P HA 0.006 nan 4.420 nan 0.000 0.265 16 P C 0.112 177.381 177.300 -0.051 0.000 1.193 16 P CA 0.164 63.235 63.100 -0.050 0.000 0.765 16 P CB 0.760 32.436 31.700 -0.040 0.000 0.823 17 S N 1.596 117.266 115.700 -0.049 0.000 4.098 17 S HA 0.194 4.664 4.470 0.000 0.000 0.193 17 S C 0.532 175.107 174.600 -0.040 0.000 1.049 17 S CA 0.165 58.339 58.200 -0.044 0.000 1.034 17 S CB -0.523 62.650 63.200 -0.046 0.000 1.380 17 S HN 0.291 nan 8.310 nan 0.000 0.629 18 V N 0.677 120.567 119.914 -0.040 0.000 2.966 18 V HA 0.948 5.068 4.120 0.000 0.000 0.317 18 V C -0.565 175.498 176.094 -0.052 0.000 1.070 18 V CA -0.794 61.479 62.300 -0.044 0.000 1.008 18 V CB 1.505 33.307 31.823 -0.036 0.000 1.070 18 V HN 0.434 nan 8.190 nan 0.000 0.457 19 V N 2.131 122.002 119.914 -0.070 0.000 2.638 19 V HA 0.463 4.583 4.120 0.000 0.000 0.306 19 V C -0.359 175.674 176.094 -0.100 0.000 1.052 19 V CA -0.552 61.697 62.300 -0.086 0.000 0.885 19 V CB 1.947 33.706 31.823 -0.106 0.000 0.999 19 V HN 0.795 nan 8.190 nan 0.000 0.424 20 V N 3.328 123.187 119.914 -0.091 0.000 2.333 20 V HA 0.406 4.526 4.120 0.000 0.000 0.274 20 V C 0.424 176.436 176.094 -0.137 0.000 1.028 20 V CA 0.017 62.261 62.300 -0.093 0.000 0.851 20 V CB 1.447 33.232 31.823 -0.064 0.000 1.000 20 V HN 0.889 nan 8.190 nan 0.000 0.456 21 S N 4.252 119.846 115.700 -0.176 0.000 2.541 21 S HA 0.489 4.959 4.470 0.000 0.000 0.283 21 S C -0.273 174.142 174.600 -0.309 0.000 1.196 21 S CA -0.603 57.408 58.200 -0.314 0.000 1.062 21 S CB 0.855 63.794 63.200 -0.436 0.000 1.009 21 S HN 0.828 nan 8.310 nan 0.000 0.502 22 N N 3.450 121.904 118.700 -0.410 0.000 2.483 22 N HA 0.456 5.196 4.740 0.000 0.000 0.267 22 N C -0.899 174.396 175.510 -0.358 0.000 0.998 22 N CA -0.395 52.498 53.050 -0.261 0.000 0.918 22 N CB 0.271 38.675 38.487 -0.138 0.000 1.215 22 N HN 0.429 nan 8.380 nan 0.000 0.500 23 F N 1.865 121.773 119.950 -0.070 0.000 2.496 23 F HA 0.542 5.069 4.527 0.000 0.000 0.201 23 F C 0.441 176.271 175.800 0.050 0.000 1.140 23 F CA -0.155 57.815 58.000 -0.050 0.000 0.981 23 F CB -0.129 38.701 39.000 -0.283 0.000 1.222 23 F HN 0.346 nan 8.300 nan 0.000 0.653 24 F N -1.638 118.467 119.950 0.259 0.000 2.629 24 F HA 0.557 5.084 4.527 0.000 0.000 0.316 24 F C -0.923 174.937 175.800 0.099 0.000 1.081 24 F CA -1.936 56.142 58.000 0.130 0.000 0.954 24 F CB 0.679 39.741 39.000 0.102 0.000 1.337 24 F HN -0.171 nan 8.300 nan 0.000 0.474 25 K N 1.081 121.626 120.400 0.241 0.000 2.447 25 K HA 0.391 4.711 4.320 0.000 0.000 0.281 25 K C 0.736 177.439 176.600 0.172 0.000 1.031 25 K CA 0.857 57.224 56.287 0.132 0.000 1.019 25 K CB 0.352 32.921 32.500 0.115 0.000 0.918 25 K HN 1.160 nan 8.250 nan 0.000 0.476 26 G N 1.412 110.235 108.800 0.038 0.000 2.141 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.231 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.231 26 G C 0.135 175.012 174.900 -0.038 0.000 0.984 26 G CA 0.010 45.137 45.100 0.045 0.000 0.660 26 G HN 0.527 nan 8.290 nan 0.000 0.525 27 V N 1.130 120.822 119.914 -0.370 0.000 2.694 27 V HA 0.470 4.590 4.120 0.000 0.000 0.306 27 V C 0.676 176.590 176.094 -0.299 0.000 1.054 27 V CA 0.271 62.180 62.300 -0.652 0.000 1.161 27 V CB 0.552 31.704 31.823 -1.118 0.000 0.916 27 V HN 0.361 nan 8.190 nan 0.000 0.490 28 R N 4.958 125.331 120.500 -0.212 0.000 2.451 28 R HA 0.515 4.855 4.340 0.000 0.000 0.307 28 R C -1.547 174.666 176.300 -0.144 0.000 0.965 28 R CA -0.620 55.403 56.100 -0.128 0.000 0.865 28 R CB 2.077 32.348 30.300 -0.047 0.000 1.174 28 R HN 0.575 nan 8.270 nan 0.000 0.455 29 V N 4.835 124.668 119.914 -0.135 0.000 2.370 29 V HA 0.286 4.406 4.120 0.000 0.000 0.283 29 V C -1.894 174.190 176.094 -0.017 0.000 1.023 29 V CA -1.914 60.334 62.300 -0.087 0.000 0.857 29 V CB 1.416 33.205 31.823 -0.056 0.000 0.985 29 V HN 0.615 nan 8.190 nan 0.000 0.443 30 P HA 0.190 nan 4.420 nan 0.000 0.268 30 P C 0.891 178.203 177.300 0.020 0.000 1.204 30 P CA -0.253 62.846 63.100 -0.002 0.000 0.768 30 P CB 0.636 32.329 31.700 -0.012 0.000 0.842 31 K N 1.263 121.675 120.400 0.019 0.000 2.173 31 K HA -0.195 4.125 4.320 0.000 0.000 0.207 31 K C 0.417 177.036 176.600 0.033 0.000 1.046 31 K CA 1.651 57.956 56.287 0.030 0.000 0.929 31 K CB -0.218 32.293 32.500 0.018 0.000 0.720 31 K HN 0.502 nan 8.250 nan 0.000 0.453 32 D N 0.295 120.703 120.400 0.013 0.000 2.323 32 D HA -0.008 4.632 4.640 0.000 0.000 0.239 32 D C -0.427 175.860 176.300 -0.021 0.000 1.129 32 D CA 0.498 54.498 54.000 0.000 0.000 0.865 32 D CB 0.168 40.963 40.800 -0.008 0.000 0.913 32 D HN 0.006 nan 8.370 nan 0.000 0.517 33 T N 0.850 115.393 114.554 -0.018 0.000 2.771 33 T HA 0.256 4.606 4.350 0.000 0.000 0.291 33 T C 0.267 174.905 174.700 -0.104 0.000 0.954 33 T CA -0.456 61.573 62.100 -0.118 0.000 1.045 33 T CB 1.471 70.247 68.868 -0.153 0.000 0.917 33 T HN -0.019 nan 8.240 nan 0.000 0.484 34 E N 2.178 122.268 120.200 -0.184 0.000 2.166 34 E HA 0.477 4.827 4.350 0.000 0.000 0.275 34 E C -0.951 175.518 176.600 -0.219 0.000 0.941 34 E CA -0.491 55.861 56.400 -0.081 0.000 0.784 34 E CB 1.223 30.904 29.700 -0.033 0.000 1.115 34 E HN 0.463 nan 8.360 nan 0.000 0.399 35 F N 1.251 121.219 119.950 0.031 0.000 2.556 35 F HA 0.374 4.901 4.527 0.000 0.000 0.327 35 F C 0.082 175.884 175.800 0.005 0.000 1.059 35 F CA -0.856 57.169 58.000 0.041 0.000 0.953 35 F CB 1.790 40.820 39.000 0.051 0.000 1.227 35 F HN 0.260 nan 8.300 nan 0.000 0.478 36 Q N 1.531 121.446 119.800 0.192 0.000 2.394 36 Q HA 0.637 4.977 4.340 0.000 0.000 0.273 36 Q C -1.695 174.245 176.000 -0.099 0.000 1.089 36 Q CA -0.764 55.018 55.803 -0.034 0.000 0.812 36 Q CB 2.760 31.417 28.738 -0.134 0.000 1.353 36 Q HN 0.489 nan 8.270 nan 0.000 0.438 37 L N 2.176 123.230 121.223 -0.282 0.000 2.329 37 L HA 0.591 4.932 4.340 0.000 0.000 0.279 37 L C -1.833 174.787 176.870 -0.416 0.000 1.014 37 L CA -0.338 54.386 54.840 -0.194 0.000 0.814 37 L CB 0.838 42.841 42.059 -0.093 0.000 1.257 37 L HN 0.594 nan 8.230 nan 0.000 0.424 38 Y N 3.650 123.964 120.300 0.023 0.000 2.391 38 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 38 Y C -0.294 175.611 175.900 0.009 0.000 0.965 38 Y CA -0.736 57.374 58.100 0.017 0.000 1.067 38 Y CB 1.796 40.267 38.460 0.019 0.000 1.199 38 Y HN 0.453 nan 8.280 nan 0.000 0.450 39 K N 3.243 123.725 120.400 0.136 0.000 2.221 39 K HA 0.363 4.683 4.320 0.000 0.000 0.258 39 K C -0.798 175.848 176.600 0.076 0.000 0.944 39 K CA -0.930 55.404 56.287 0.078 0.000 0.823 39 K CB 1.298 33.822 32.500 0.040 0.000 1.113 39 K HN 0.688 nan 8.250 nan 0.000 0.431 40 K N 3.624 124.056 120.400 0.053 0.000 2.368 40 K HA 0.067 4.387 4.320 0.000 0.000 0.282 40 K C -0.466 176.154 176.600 0.034 0.000 1.035 40 K CA -0.122 56.189 56.287 0.039 0.000 0.973 40 K CB 0.585 33.100 32.500 0.026 0.000 0.957 40 K HN 0.533 nan 8.250 nan 0.000 0.474 41 R N 4.119 124.638 120.500 0.033 0.000 2.399 41 R HA -0.023 4.318 4.340 0.000 0.000 0.324 41 R C -0.126 176.189 176.300 0.026 0.000 1.030 41 R CA 0.366 56.484 56.100 0.031 0.000 0.984 41 R CB 0.257 30.574 30.300 0.028 0.000 0.961 41 R HN 0.576 nan 8.270 nan 0.000 0.433 42 K N 1.799 122.216 120.400 0.028 0.000 2.208 42 K HA 0.300 4.620 4.320 0.000 0.000 0.247 42 K C -0.590 176.033 176.600 0.038 0.000 0.953 42 K CA -0.999 55.303 56.287 0.025 0.000 0.837 42 K CB 1.898 34.407 32.500 0.014 0.000 1.131 42 K HN 0.178 nan 8.250 nan 0.000 0.431 43 Q N 1.998 121.822 119.800 0.040 0.000 2.325 43 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 43 Q C -1.195 174.834 176.000 0.049 0.000 1.020 43 Q CA -0.555 55.289 55.803 0.067 0.000 0.785 43 Q CB 2.099 30.879 28.738 0.070 0.000 1.259 43 Q HN 0.714 nan 8.270 nan 0.000 0.452 44 D N 1.714 122.150 120.400 0.060 0.000 2.329 44 D HA 0.183 4.823 4.640 0.000 0.000 0.246 44 D C -0.151 176.086 176.300 -0.104 0.000 1.111 44 D CA -0.051 53.889 54.000 -0.101 0.000 0.941 44 D CB 1.281 41.904 40.800 -0.295 0.000 1.169 44 D HN 0.291 nan 8.370 nan 0.000 0.441 45 Q N 0.646 120.282 119.800 -0.274 0.000 2.312 45 Q HA 0.502 4.842 4.340 0.000 0.000 0.263 45 Q C -1.016 174.783 176.000 -0.334 0.000 0.995 45 Q CA -0.574 55.149 55.803 -0.133 0.000 0.853 45 Q CB 1.703 30.404 28.738 -0.062 0.000 1.300 45 Q HN 0.308 nan 8.270 nan 0.000 0.448 46 F N 0.098 120.065 119.950 0.028 0.000 2.620 46 F HA 0.611 5.138 4.527 0.000 0.000 0.320 46 F C -0.363 175.453 175.800 0.027 0.000 1.069 46 F CA -1.072 56.944 58.000 0.027 0.000 0.953 46 F CB 1.620 40.636 39.000 0.026 0.000 1.322 46 F HN 0.160 nan 8.300 nan 0.000 0.479 47 V N 2.612 122.669 119.914 0.238 0.000 2.588 47 V HA 0.535 4.655 4.120 0.000 0.000 0.304 47 V C -1.359 174.831 176.094 0.160 0.000 1.042 47 V CA -0.697 61.696 62.300 0.156 0.000 0.877 47 V CB 2.167 34.052 31.823 0.102 0.000 0.996 47 V HN 0.552 nan 8.190 nan 0.000 0.425 48 L N 5.010 126.311 121.223 0.130 0.000 2.333 48 L HA 0.699 5.039 4.340 0.000 0.000 0.280 48 L C -0.917 176.045 176.870 0.154 0.000 1.004 48 L CA -0.007 54.899 54.840 0.110 0.000 0.820 48 L CB 1.571 43.660 42.059 0.050 0.000 1.247 48 L HN 0.815 nan 8.230 nan 0.000 0.416 49 H N 3.003 122.106 119.070 0.055 0.000 2.679 49 H HA 0.832 5.388 4.556 0.000 0.000 0.360 49 H C -0.692 174.677 175.328 0.069 0.000 1.105 49 H CA -0.116 55.973 56.048 0.068 0.000 1.196 49 H CB 1.936 31.732 29.762 0.057 0.000 1.636 49 H HN 0.800 nan 8.280 nan 0.000 0.531 50 G N 2.947 111.426 108.800 -0.535 0.000 2.612 50 G HA2 0.503 4.463 3.960 0.000 0.000 0.298 50 G HA3 0.503 4.463 3.960 0.000 0.000 0.298 50 G C -1.407 173.331 174.900 -0.270 0.000 1.336 50 G CA -0.702 44.220 45.100 -0.296 0.000 0.953 50 G HN 0.611 nan 8.290 nan 0.000 0.482 51 E N 0.031 120.194 120.200 -0.062 0.000 2.314 51 E HA 0.326 4.676 4.350 0.000 0.000 0.272 51 E C -1.070 175.595 176.600 0.107 0.000 0.884 51 E CA -0.819 55.609 56.400 0.047 0.000 0.753 51 E CB 2.655 32.393 29.700 0.064 0.000 1.213 51 E HN 0.440 nan 8.360 nan 0.000 0.432 52 N N 0.992 119.772 118.700 0.133 0.000 2.380 52 N HA 0.056 4.796 4.740 0.000 0.000 0.290 52 N C 0.649 176.197 175.510 0.062 0.000 1.236 52 N CA -0.110 53.012 53.050 0.120 0.000 0.780 52 N CB 1.472 40.087 38.487 0.213 0.000 1.438 52 N HN 0.654 nan 8.380 nan 0.000 0.491 53 E N 0.781 121.009 120.200 0.047 0.000 2.130 53 E HA -0.241 4.109 4.350 0.000 0.000 0.196 53 E C 1.314 177.926 176.600 0.020 0.000 0.998 53 E CA 1.144 57.561 56.400 0.029 0.000 0.806 53 E CB 0.206 29.920 29.700 0.023 0.000 0.738 53 E HN 0.421 nan 8.360 nan 0.000 0.459 54 R N 0.203 120.714 120.500 0.019 0.000 2.164 54 R HA 0.244 4.584 4.340 0.000 0.000 0.198 54 R C 0.664 176.946 176.300 -0.030 0.000 1.028 54 R CA 0.128 56.227 56.100 -0.001 0.000 1.083 54 R CB 0.433 30.733 30.300 0.000 0.000 1.026 54 R HN 0.099 nan 8.270 nan 0.000 0.514 55 L N 0.411 121.607 121.223 -0.044 0.000 2.304 55 L HA 0.478 4.818 4.340 0.000 0.000 0.268 55 L C -0.468 176.283 176.870 -0.199 0.000 1.010 55 L CA -0.794 53.940 54.840 -0.177 0.000 0.813 55 L CB 1.798 43.645 42.059 -0.354 0.000 1.315 55 L HN -0.069 nan 8.230 nan 0.000 0.445 56 E N -0.072 119.930 120.200 -0.330 0.000 2.222 56 E HA 0.458 4.808 4.350 0.000 0.000 0.267 56 E C -1.916 174.413 176.600 -0.453 0.000 0.884 56 E CA -0.638 55.623 56.400 -0.233 0.000 0.764 56 E CB 2.238 31.905 29.700 -0.055 0.000 1.169 56 E HN 0.334 nan 8.360 nan 0.000 0.413 57 Y N 1.108 121.312 120.300 -0.161 0.000 2.350 57 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 57 Y C -0.768 175.075 175.900 -0.095 0.000 0.961 57 Y CA -0.815 57.213 58.100 -0.120 0.000 1.100 57 Y CB 1.786 40.166 38.460 -0.133 0.000 1.179 57 Y HN 0.390 nan 8.280 nan 0.000 0.454 58 D N 1.457 121.925 120.400 0.114 0.000 2.936 58 D HA 0.637 5.277 4.640 0.000 0.000 0.238 58 D C -0.517 175.842 176.300 0.097 0.000 1.248 58 D CA -0.388 53.696 54.000 0.138 0.000 0.903 58 D CB 2.059 42.953 40.800 0.157 0.000 1.544 58 D HN 0.751 nan 8.370 nan 0.000 0.543 59 G N 1.041 109.898 108.800 0.095 0.000 2.690 59 G HA2 0.679 4.639 3.960 0.000 0.000 0.291 59 G HA3 0.679 4.639 3.960 0.000 0.000 0.291 59 G C -1.496 173.448 174.900 0.075 0.000 1.403 59 G CA -0.809 44.332 45.100 0.069 0.000 0.864 59 G HN 0.476 nan 8.290 nan 0.000 0.480 60 E N -1.344 118.894 120.200 0.064 0.000 2.446 60 E HA 0.656 5.006 4.350 0.000 0.000 0.276 60 E C -0.397 176.247 176.600 0.074 0.000 0.969 60 E CA -0.897 55.551 56.400 0.079 0.000 0.800 60 E CB 1.424 31.166 29.700 0.069 0.000 1.341 60 E HN 0.606 nan 8.360 nan 0.000 0.460 61 T N -1.332 113.283 114.554 0.103 0.000 2.828 61 T HA 0.151 4.501 4.350 0.000 0.000 0.290 61 T C 0.010 174.756 174.700 0.076 0.000 1.019 61 T CA -0.724 61.438 62.100 0.103 0.000 1.031 61 T CB 0.838 69.805 68.868 0.166 0.000 1.001 61 T HN 0.499 nan 8.240 nan 0.000 0.531 62 D N 0.299 120.745 120.400 0.076 0.000 2.396 62 D HA 0.150 4.790 4.640 0.000 0.000 0.225 62 D C 0.994 177.336 176.300 0.069 0.000 1.121 62 D CA -0.361 53.678 54.000 0.065 0.000 0.853 62 D CB 0.908 41.747 40.800 0.066 0.000 1.043 62 D HN 0.686 nan 8.370 nan 0.000 0.500 63 E N 2.000 122.232 120.200 0.053 0.000 2.113 63 E HA -0.280 4.070 4.350 0.000 0.000 0.210 63 E C 1.676 178.304 176.600 0.046 0.000 1.040 63 E CA 1.308 57.735 56.400 0.044 0.000 0.847 63 E CB 0.027 29.746 29.700 0.031 0.000 0.755 63 E HN 0.393 nan 8.360 nan 0.000 0.459 64 L N 0.767 122.017 121.223 0.045 0.000 2.056 64 L HA -0.133 4.207 4.340 0.000 0.000 0.207 64 L C 2.217 179.119 176.870 0.054 0.000 1.078 64 L CA 2.030 56.895 54.840 0.042 0.000 0.749 64 L CB -0.703 41.377 42.059 0.036 0.000 0.901 64 L HN 0.084 nan 8.230 nan 0.000 0.433 65 T N -1.156 113.444 114.554 0.077 0.000 2.720 65 T HA -0.187 4.163 4.350 0.000 0.000 0.268 65 T C 1.698 176.464 174.700 0.110 0.000 1.037 65 T CA 1.909 64.074 62.100 0.109 0.000 1.144 65 T CB -0.703 68.266 68.868 0.169 0.000 0.864 65 T HN 0.450 nan 8.240 nan 0.000 0.444 66 T N 2.041 116.662 114.554 0.111 0.000 2.699 66 T HA -0.134 4.217 4.350 0.000 0.000 0.268 66 T C 1.943 176.683 174.700 0.066 0.000 1.036 66 T CA 1.303 63.466 62.100 0.105 0.000 1.147 66 T CB -0.222 68.701 68.868 0.090 0.000 0.862 66 T HN 0.448 nan 8.240 nan 0.000 0.446 67 K N 0.278 120.707 120.400 0.048 0.000 2.167 67 K HA 0.035 4.355 4.320 0.000 0.000 0.203 67 K C 2.461 179.072 176.600 0.019 0.000 1.052 67 K CA 1.163 57.468 56.287 0.030 0.000 0.956 67 K CB 0.063 32.577 32.500 0.024 0.000 0.735 67 K HN 0.291 nan 8.250 nan 0.000 0.451 68 T N -0.018 114.547 114.554 0.017 0.000 2.983 68 T HA 0.079 4.429 4.350 0.000 0.000 0.250 68 T C 0.342 175.026 174.700 -0.027 0.000 1.037 68 T CA 0.508 62.607 62.100 -0.001 0.000 1.142 68 T CB 0.028 68.898 68.868 0.002 0.000 0.876 68 T HN 0.127 nan 8.240 nan 0.000 0.455 69 N N 0.842 119.519 118.700 -0.039 0.000 2.405 69 N HA 0.491 5.231 4.740 0.000 0.000 0.285 69 N C -1.299 174.136 175.510 -0.125 0.000 1.262 69 N CA -0.942 52.031 53.050 -0.128 0.000 0.773 69 N CB 1.697 40.031 38.487 -0.254 0.000 1.490 69 N HN 0.280 nan 8.380 nan 0.000 0.486 70 Q N 0.321 120.002 119.800 -0.197 0.000 2.365 70 Q HA 0.519 4.859 4.340 0.000 0.000 0.269 70 Q C -1.488 174.356 176.000 -0.260 0.000 1.061 70 Q CA -0.729 55.007 55.803 -0.111 0.000 0.816 70 Q CB 1.729 30.454 28.738 -0.022 0.000 1.325 70 Q HN 0.534 nan 8.270 nan 0.000 0.446 74 G N 3.364 112.262 108.800 0.163 0.000 2.482 74 G HA2 0.773 4.733 3.960 0.000 0.000 0.317 74 G HA3 0.773 4.733 3.960 0.000 0.000 0.317 74 G C -1.422 173.586 174.900 0.181 0.000 1.241 74 G CA -0.721 44.491 45.100 0.187 0.000 0.967 74 G HN 0.617 nan 8.290 nan 0.000 0.482 75 L N 2.170 123.523 121.223 0.216 0.000 2.295 75 L HA 0.319 4.660 4.340 0.000 0.000 0.281 75 L C -0.996 175.988 176.870 0.191 0.000 1.018 75 L CA -0.930 54.016 54.840 0.176 0.000 0.841 75 L CB 1.200 43.360 42.059 0.170 0.000 1.218 75 L HN 0.585 nan 8.230 nan 0.000 0.424 76 Y N 3.306 123.634 120.300 0.046 0.000 2.342 76 Y HA 0.290 4.840 4.550 0.000 0.000 0.334 76 Y C -0.221 175.694 175.900 0.025 0.000 1.067 76 Y CA -0.683 57.436 58.100 0.032 0.000 1.128 76 Y CB 1.319 39.795 38.460 0.026 0.000 1.200 76 Y HN 0.425 nan 8.280 nan 0.000 0.464 77 D N 5.938 125.998 120.400 -0.568 0.000 2.454 77 D HA 0.168 4.808 4.640 0.000 0.000 0.225 77 D C 0.332 176.117 176.300 -0.858 0.000 1.081 77 D CA -0.144 53.551 54.000 -0.509 0.000 0.864 77 D CB 1.106 41.753 40.800 -0.255 0.000 1.040 77 D HN 0.776 nan 8.370 nan 0.000 0.517 78 K N 2.165 122.179 120.400 -0.644 0.000 2.059 78 K HA -0.292 4.028 4.320 0.000 0.000 0.212 78 K C 1.720 178.181 176.600 -0.232 0.000 1.050 78 K CA 1.616 57.679 56.287 -0.374 0.000 0.927 78 K CB 0.108 32.555 32.500 -0.088 0.000 0.714 78 K HN 0.281 nan 8.250 nan 0.000 0.447 79 Q N 0.866 120.559 119.800 -0.177 0.000 1.990 79 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 79 Q C 2.079 178.019 176.000 -0.101 0.000 0.980 79 Q CA 2.452 58.193 55.803 -0.104 0.000 0.832 79 Q CB -0.211 28.482 28.738 -0.076 0.000 0.897 79 Q HN 0.350 nan 8.270 nan 0.000 0.427 80 S N -1.491 114.133 115.700 -0.126 0.000 2.461 80 S HA 0.132 4.602 4.470 0.000 0.000 0.228 80 S C 1.323 175.877 174.600 -0.076 0.000 1.005 80 S CA 0.582 58.730 58.200 -0.086 0.000 0.942 80 S CB -0.345 62.811 63.200 -0.074 0.000 0.776 80 S HN 0.797 nan 8.310 nan 0.000 0.514 81 G N 1.190 109.906 108.800 -0.140 0.000 2.246 81 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 81 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 81 G C -0.272 174.657 174.900 0.049 0.000 1.055 81 G CA 0.289 45.377 45.100 -0.021 0.000 0.851 81 G HN 0.620 nan 8.290 nan 0.000 0.500 82 K N -0.802 119.576 120.400 -0.038 0.000 2.316 82 K HA 0.764 5.084 4.320 0.000 0.000 0.251 82 K C -0.446 176.208 176.600 0.091 0.000 0.934 82 K CA -0.963 55.343 56.287 0.031 0.000 0.802 82 K CB 2.597 35.092 32.500 -0.009 0.000 1.171 82 K HN 0.198 nan 8.250 nan 0.000 0.426 83 I N 1.474 122.126 120.570 0.136 0.000 2.646 83 I HA 0.264 4.434 4.170 0.000 0.000 0.299 83 I C -1.443 174.716 176.117 0.070 0.000 1.036 83 I CA -0.785 60.610 61.300 0.158 0.000 1.074 83 I CB 1.866 39.981 38.000 0.192 0.000 1.258 83 I HN 0.579 nan 8.210 nan 0.000 0.430 84 N N 6.988 125.733 118.700 0.074 0.000 2.479 84 N HA 0.513 5.253 4.740 0.000 0.000 0.261 84 N C -1.484 173.989 175.510 -0.062 0.000 0.979 84 N CA -0.481 52.560 53.050 -0.015 0.000 0.930 84 N CB 1.477 40.006 38.487 0.069 0.000 1.172 84 N HN 0.352 nan 8.380 nan 0.000 0.499 85 L N 2.493 123.588 121.223 -0.214 0.000 2.325 85 L HA 0.506 4.846 4.340 0.000 0.000 0.279 85 L C -0.953 175.670 176.870 -0.412 0.000 1.054 85 L CA -0.739 54.007 54.840 -0.157 0.000 0.804 85 L CB 0.592 42.611 42.059 -0.067 0.000 1.200 85 L HN 0.480 nan 8.230 nan 0.000 0.436 86 Y N 1.638 121.952 120.300 0.024 0.000 2.331 86 Y HA 0.362 4.912 4.550 0.000 0.000 0.326 86 Y C -0.034 175.881 175.900 0.024 0.000 1.020 86 Y CA -0.720 57.391 58.100 0.019 0.000 1.136 86 Y CB 1.480 39.946 38.460 0.010 0.000 1.157 86 Y HN 0.472 nan 8.280 nan 0.000 0.444 87 R N 2.483 123.063 120.500 0.133 0.000 2.489 87 R HA 0.655 4.995 4.340 0.000 0.000 0.287 87 R C -0.863 175.496 176.300 0.099 0.000 1.053 87 R CA 0.113 56.278 56.100 0.109 0.000 1.036 87 R CB 0.375 30.728 30.300 0.088 0.000 0.966 87 R HN 0.825 nan 8.270 nan 0.000 0.432 88 A N 6.366 129.241 122.820 0.091 0.000 2.422 88 A HA 0.546 4.866 4.320 0.000 0.000 0.302 88 A C -2.553 175.028 177.584 -0.004 0.000 1.041 88 A CA -1.568 50.475 52.037 0.011 0.000 0.708 88 A CB 1.673 20.673 19.000 0.001 0.000 1.257 88 A HN 0.592 nan 8.150 nan 0.000 0.414 89 P HA 0.392 nan 4.420 nan 0.000 0.278 89 P C -0.709 176.498 177.300 -0.155 0.000 1.238 89 P CA -0.193 62.834 63.100 -0.123 0.000 0.794 89 P CB 1.160 32.619 31.700 -0.402 0.000 0.955 90 V N 3.520 123.337 119.914 -0.162 0.000 2.311 90 V HA 0.171 4.291 4.120 0.000 0.000 0.275 90 V C 0.289 176.302 176.094 -0.135 0.000 1.022 90 V CA -0.585 61.544 62.300 -0.286 0.000 0.830 90 V CB 1.497 32.904 31.823 -0.693 0.000 1.012 90 V HN 0.274 nan 8.190 nan 0.000 0.452 91 V N 4.787 124.640 119.914 -0.103 0.000 2.398 91 V HA 0.446 4.566 4.120 0.000 0.000 0.286 91 V C 0.552 176.624 176.094 -0.037 0.000 1.026 91 V CA -0.368 61.910 62.300 -0.037 0.000 0.868 91 V CB 2.331 34.138 31.823 -0.026 0.000 0.982 91 V HN 0.963 nan 8.190 nan 0.000 0.443 92 T N 1.955 116.502 114.554 -0.011 0.000 2.744 92 T HA 0.599 4.949 4.350 0.000 0.000 0.291 92 T C -0.078 174.631 174.700 0.014 0.000 0.957 92 T CA -0.461 61.635 62.100 -0.006 0.000 1.002 92 T CB 0.995 69.861 68.868 -0.004 0.000 0.919 92 T HN 0.505 nan 8.240 nan 0.000 0.468 93 S N 2.945 118.656 115.700 0.019 0.000 2.621 93 S HA 0.628 5.098 4.470 0.000 0.000 0.302 93 S C -0.392 174.233 174.600 0.042 0.000 1.093 93 S CA -1.108 57.116 58.200 0.041 0.000 1.017 93 S CB 1.461 64.695 63.200 0.058 0.000 1.077 93 S HN 0.735 nan 8.310 nan 0.000 0.517 94 K N 1.063 121.490 120.400 0.044 0.000 2.318 94 K HA 0.605 4.925 4.320 0.000 0.000 0.249 94 K C -1.200 175.391 176.600 -0.016 0.000 0.942 94 K CA -0.553 55.744 56.287 0.016 0.000 0.808 94 K CB 1.749 34.254 32.500 0.008 0.000 1.189 94 K HN 0.480 nan 8.250 nan 0.000 0.428 95 I N 1.908 122.437 120.570 -0.068 0.000 2.404 95 I HA 0.359 4.529 4.170 0.000 0.000 0.293 95 I C -0.719 175.297 176.117 -0.170 0.000 0.992 95 I CA -1.123 60.051 61.300 -0.210 0.000 1.149 95 I CB 1.811 39.662 38.000 -0.248 0.000 1.315 95 I HN 0.113 nan 8.210 nan 0.000 0.446 96 V N 4.650 124.439 119.914 -0.208 0.000 2.531 96 V HA 0.318 4.438 4.120 0.000 0.000 0.301 96 V C 0.134 176.142 176.094 -0.143 0.000 1.034 96 V CA -0.617 61.606 62.300 -0.129 0.000 0.865 96 V CB 2.238 34.017 31.823 -0.073 0.000 0.995 96 V HN 0.918 nan 8.190 nan 0.000 0.424 97 S N 5.548 121.189 115.700 -0.099 0.000 2.593 97 S HA 0.475 4.945 4.470 0.000 0.000 0.269 97 S C -0.071 174.496 174.600 -0.054 0.000 1.334 97 S CA -0.671 57.481 58.200 -0.080 0.000 1.015 97 S CB 0.966 64.132 63.200 -0.056 0.000 0.912 97 S HN 0.570 nan 8.310 nan 0.000 0.541 98 K N 0.000 120.375 120.400 -0.041 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 98 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543