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_O 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 -0.005 0.000 0.893 5 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 5 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 6 S N 0.612 116.309 115.700 -0.005 0.000 2.584 6 S HA 0.569 5.039 4.470 0.000 0.000 0.280 6 S C -1.217 173.379 174.600 -0.006 0.000 1.162 6 S CA -0.656 57.540 58.200 -0.007 0.000 0.951 6 S CB 0.777 63.973 63.200 -0.007 0.000 1.108 6 S HN 0.881 nan 8.310 nan 0.000 0.464 7 I N 3.973 124.538 120.570 -0.008 0.000 2.505 7 I HA 0.327 4.497 4.170 0.000 0.000 0.287 7 I C 0.983 177.095 176.117 -0.008 0.000 1.104 7 I CA -0.184 61.112 61.300 -0.007 0.000 1.387 7 I CB -0.186 37.809 38.000 -0.008 0.000 1.404 7 I HN 0.731 nan 8.210 nan 0.000 0.528 8 A N 7.938 130.756 122.820 -0.003 0.000 2.328 8 A HA 0.587 4.907 4.320 0.000 0.000 0.284 8 A C 0.119 177.704 177.584 0.001 0.000 1.160 8 A CA -0.503 51.533 52.037 -0.002 0.000 0.818 8 A CB 0.181 19.182 19.000 0.002 0.000 1.087 8 A HN 0.676 nan 8.150 nan 0.000 0.504 9 I N 2.833 123.403 120.570 0.001 0.000 2.294 9 I HA 0.064 4.234 4.170 0.000 0.000 0.295 9 I C 0.688 176.820 176.117 0.023 0.000 1.098 9 I CA 0.105 61.411 61.300 0.010 0.000 1.277 9 I CB 0.868 38.866 38.000 -0.004 0.000 1.434 9 I HN 0.866 nan 8.210 nan 0.000 0.498 10 D N 3.534 123.951 120.400 0.028 0.000 2.137 10 D HA -0.057 4.583 4.640 0.000 0.000 0.202 10 D C 0.412 176.737 176.300 0.040 0.000 0.970 10 D CA 0.994 55.010 54.000 0.028 0.000 0.837 10 D CB 0.476 41.290 40.800 0.022 0.000 0.981 10 D HN 0.548 nan 8.370 nan 0.000 0.475 11 S N -1.733 114.002 115.700 0.059 0.000 2.537 11 S HA 0.424 4.894 4.470 0.000 0.000 0.271 11 S C -1.557 173.130 174.600 0.145 0.000 1.148 11 S CA -1.038 57.208 58.200 0.077 0.000 0.868 11 S CB 1.409 64.634 63.200 0.042 0.000 1.115 11 S HN 0.114 nan 8.310 nan 0.000 0.461 12 Y N 1.695 121.994 120.300 -0.002 0.000 2.346 12 Y HA 0.667 5.217 4.550 0.000 0.000 0.332 12 Y C -0.934 174.965 175.900 -0.002 0.000 0.985 12 Y CA -0.599 57.499 58.100 -0.003 0.000 1.112 12 Y CB 2.001 40.459 38.460 -0.003 0.000 1.170 12 Y HN 0.896 nan 8.280 nan 0.000 0.447 13 Q N 4.413 123.953 119.800 -0.434 0.000 2.372 13 Q HA 0.309 4.649 4.340 0.000 0.000 0.259 13 Q C -0.036 175.570 176.000 -0.657 0.000 0.993 13 Q CA 0.063 55.611 55.803 -0.424 0.000 0.854 13 Q CB 1.539 30.165 28.738 -0.187 0.000 1.231 13 Q HN 0.897 nan 8.270 nan 0.000 0.462 14 E N 2.356 122.189 120.200 -0.613 0.000 2.190 14 E HA 0.010 4.360 4.350 0.000 0.000 0.191 14 E C -0.409 176.071 176.600 -0.201 0.000 0.978 14 E CA 0.350 56.483 56.400 -0.445 0.000 0.839 14 E CB 0.544 30.065 29.700 -0.298 0.000 0.787 14 E HN 0.696 nan 8.360 nan 0.000 0.473 15 D N 1.447 121.753 120.400 -0.157 0.000 2.339 15 D HA 0.101 4.741 4.640 0.000 0.000 0.245 15 D C -2.253 173.998 176.300 -0.081 0.000 1.115 15 D CA -1.269 52.676 54.000 -0.091 0.000 0.917 15 D CB 0.586 41.344 40.800 -0.070 0.000 1.192 15 D HN -0.029 nan 8.370 nan 0.000 0.428 16 P HA 0.002 nan 4.420 nan 0.000 0.265 16 P C 0.090 177.359 177.300 -0.052 0.000 1.193 16 P CA 0.216 63.285 63.100 -0.051 0.000 0.765 16 P CB 0.735 32.410 31.700 -0.042 0.000 0.823 17 S N 1.479 117.149 115.700 -0.050 0.000 4.403 17 S HA 0.192 4.662 4.470 0.000 0.000 0.183 17 S C 0.505 175.080 174.600 -0.041 0.000 1.070 17 S CA 0.162 58.335 58.200 -0.044 0.000 1.145 17 S CB -0.503 62.670 63.200 -0.046 0.000 1.585 17 S HN 0.290 nan 8.310 nan 0.000 0.634 18 V N 0.633 120.523 119.914 -0.041 0.000 2.966 18 V HA 0.955 5.075 4.120 0.000 0.000 0.317 18 V C -0.590 175.472 176.094 -0.053 0.000 1.070 18 V CA -0.801 61.472 62.300 -0.045 0.000 1.008 18 V CB 1.532 33.333 31.823 -0.037 0.000 1.070 18 V HN 0.438 nan 8.190 nan 0.000 0.457 19 V N 2.047 121.918 119.914 -0.072 0.000 2.638 19 V HA 0.467 4.587 4.120 0.000 0.000 0.306 19 V C -0.392 175.642 176.094 -0.101 0.000 1.052 19 V CA -0.526 61.722 62.300 -0.088 0.000 0.885 19 V CB 1.927 33.685 31.823 -0.109 0.000 0.999 19 V HN 0.794 nan 8.190 nan 0.000 0.424 20 V N 3.368 123.227 119.914 -0.091 0.000 2.333 20 V HA 0.413 4.533 4.120 0.000 0.000 0.274 20 V C 0.413 176.427 176.094 -0.133 0.000 1.028 20 V CA -0.034 62.211 62.300 -0.092 0.000 0.851 20 V CB 1.472 33.257 31.823 -0.062 0.000 1.000 20 V HN 0.883 nan 8.190 nan 0.000 0.456 21 S N 4.216 119.814 115.700 -0.170 0.000 2.541 21 S HA 0.476 4.946 4.470 0.000 0.000 0.283 21 S C -0.250 174.170 174.600 -0.301 0.000 1.196 21 S CA -0.587 57.433 58.200 -0.300 0.000 1.062 21 S CB 0.810 63.771 63.200 -0.399 0.000 1.009 21 S HN 0.825 nan 8.310 nan 0.000 0.502 22 N N 3.562 122.020 118.700 -0.403 0.000 2.518 22 N HA 0.457 5.197 4.740 0.000 0.000 0.254 22 N C -0.901 174.397 175.510 -0.353 0.000 0.979 22 N CA -0.385 52.510 53.050 -0.258 0.000 0.930 22 N CB 0.244 38.649 38.487 -0.136 0.000 1.152 22 N HN 0.436 nan 8.380 nan 0.000 0.505 23 F N 1.846 121.758 119.950 -0.063 0.000 2.379 23 F HA 0.545 5.072 4.527 0.000 0.000 0.196 23 F C 0.404 176.244 175.800 0.066 0.000 1.142 23 F CA -0.196 57.781 58.000 -0.038 0.000 1.102 23 F CB -0.124 38.713 39.000 -0.272 0.000 1.438 23 F HN 0.333 nan 8.300 nan 0.000 0.569 24 F N -1.599 118.505 119.950 0.257 0.000 2.629 24 F HA 0.556 5.083 4.527 0.000 0.000 0.316 24 F C -0.902 174.958 175.800 0.099 0.000 1.081 24 F CA -1.951 56.127 58.000 0.129 0.000 0.954 24 F CB 0.681 39.742 39.000 0.102 0.000 1.337 24 F HN -0.162 nan 8.300 nan 0.000 0.474 25 K N 1.123 121.670 120.400 0.245 0.000 2.447 25 K HA 0.375 4.695 4.320 0.000 0.000 0.281 25 K C 0.753 177.455 176.600 0.169 0.000 1.031 25 K CA 0.934 57.302 56.287 0.136 0.000 1.019 25 K CB 0.241 32.812 32.500 0.119 0.000 0.918 25 K HN 1.164 nan 8.250 nan 0.000 0.476 26 G N 1.473 110.297 108.800 0.039 0.000 2.132 26 G HA2 -0.253 3.707 3.960 0.000 0.000 0.234 26 G HA3 -0.253 3.707 3.960 0.000 0.000 0.234 26 G C 0.166 175.045 174.900 -0.035 0.000 0.989 26 G CA 0.053 45.178 45.100 0.042 0.000 0.676 26 G HN 0.536 nan 8.290 nan 0.000 0.522 27 V N 0.307 120.011 119.914 -0.350 0.000 2.814 27 V HA 0.455 4.575 4.120 0.000 0.000 0.307 27 V C 0.795 176.722 176.094 -0.279 0.000 1.089 27 V CA 0.568 62.483 62.300 -0.642 0.000 1.212 27 V CB 0.441 31.611 31.823 -1.089 0.000 0.912 27 V HN 0.425 nan 8.190 nan 0.000 0.497 28 R N 4.642 125.022 120.500 -0.201 0.000 2.435 28 R HA 0.596 4.936 4.340 0.000 0.000 0.308 28 R C -1.468 174.749 176.300 -0.138 0.000 0.975 28 R CA -0.574 55.457 56.100 -0.114 0.000 0.867 28 R CB 2.048 32.328 30.300 -0.032 0.000 1.171 28 R HN 0.570 nan 8.270 nan 0.000 0.470 29 V N 4.651 124.489 119.914 -0.125 0.000 2.384 29 V HA 0.324 4.444 4.120 0.000 0.000 0.287 29 V C -1.894 174.190 176.094 -0.015 0.000 1.020 29 V CA -2.014 60.237 62.300 -0.080 0.000 0.850 29 V CB 1.439 33.236 31.823 -0.042 0.000 0.987 29 V HN 0.639 nan 8.190 nan 0.000 0.436 30 P HA 0.107 nan 4.420 nan 0.000 0.265 30 P C 0.906 178.217 177.300 0.018 0.000 1.193 30 P CA -0.342 62.756 63.100 -0.003 0.000 0.765 30 P CB 0.495 32.186 31.700 -0.014 0.000 0.823 31 K N 1.649 122.060 120.400 0.017 0.000 2.218 31 K HA -0.208 4.112 4.320 0.000 0.000 0.205 31 K C 0.492 177.110 176.600 0.031 0.000 1.046 31 K CA 1.586 57.890 56.287 0.029 0.000 0.933 31 K CB -0.306 32.205 32.500 0.019 0.000 0.728 31 K HN 0.252 nan 8.250 nan 0.000 0.454 32 D N 1.237 121.644 120.400 0.013 0.000 2.269 32 D HA -0.046 4.594 4.640 0.000 0.000 0.208 32 D C 0.062 176.356 176.300 -0.010 0.000 0.963 32 D CA 0.757 54.758 54.000 0.002 0.000 0.864 32 D CB -0.347 40.448 40.800 -0.009 0.000 0.936 32 D HN 0.208 nan 8.370 nan 0.000 0.505 33 T N 2.574 117.116 114.554 -0.021 0.000 2.822 33 T HA 0.015 4.365 4.350 0.000 0.000 0.288 33 T C 0.431 175.073 174.700 -0.096 0.000 0.991 33 T CA 0.359 62.392 62.100 -0.111 0.000 1.176 33 T CB 0.642 69.420 68.868 -0.150 0.000 0.951 33 T HN 0.045 nan 8.240 nan 0.000 0.526 34 E N 2.476 122.565 120.200 -0.184 0.000 2.166 34 E HA 0.453 4.803 4.350 0.000 0.000 0.275 34 E C -0.788 175.688 176.600 -0.207 0.000 0.941 34 E CA -0.450 55.902 56.400 -0.080 0.000 0.784 34 E CB 1.256 30.936 29.700 -0.034 0.000 1.115 34 E HN 0.475 nan 8.360 nan 0.000 0.399 35 F N 1.082 121.051 119.950 0.031 0.000 2.556 35 F HA 0.359 4.886 4.527 0.000 0.000 0.327 35 F C 0.134 175.938 175.800 0.007 0.000 1.059 35 F CA -0.925 57.100 58.000 0.042 0.000 0.953 35 F CB 1.857 40.888 39.000 0.051 0.000 1.227 35 F HN 0.253 nan 8.300 nan 0.000 0.478 36 Q N 1.517 121.438 119.800 0.201 0.000 2.394 36 Q HA 0.649 4.989 4.340 0.000 0.000 0.273 36 Q C -1.704 174.237 176.000 -0.098 0.000 1.089 36 Q CA -0.765 55.021 55.803 -0.028 0.000 0.812 36 Q CB 2.792 31.452 28.738 -0.129 0.000 1.353 36 Q HN 0.500 nan 8.270 nan 0.000 0.438 37 L N 2.046 123.097 121.223 -0.287 0.000 2.329 37 L HA 0.592 4.932 4.340 0.000 0.000 0.279 37 L C -1.837 174.782 176.870 -0.418 0.000 1.014 37 L CA -0.352 54.369 54.840 -0.198 0.000 0.814 37 L CB 0.903 42.906 42.059 -0.094 0.000 1.257 37 L HN 0.595 nan 8.230 nan 0.000 0.424 38 Y N 3.569 123.882 120.300 0.022 0.000 2.391 38 Y HA 0.513 5.063 4.550 0.000 0.000 0.341 38 Y C -0.259 175.646 175.900 0.009 0.000 0.965 38 Y CA -0.704 57.406 58.100 0.016 0.000 1.067 38 Y CB 1.771 40.242 38.460 0.019 0.000 1.199 38 Y HN 0.445 nan 8.280 nan 0.000 0.450 39 K N 3.348 123.825 120.400 0.128 0.000 2.182 39 K HA 0.337 4.657 4.320 0.000 0.000 0.262 39 K C -0.729 175.914 176.600 0.073 0.000 0.957 39 K CA -0.909 55.422 56.287 0.074 0.000 0.842 39 K CB 1.145 33.666 32.500 0.036 0.000 1.099 39 K HN 0.670 nan 8.250 nan 0.000 0.438 40 K N 3.515 123.946 120.400 0.052 0.000 2.368 40 K HA 0.062 4.382 4.320 0.000 0.000 0.282 40 K C -0.513 176.106 176.600 0.032 0.000 1.035 40 K CA -0.080 56.231 56.287 0.039 0.000 0.973 40 K CB 0.574 33.090 32.500 0.026 0.000 0.957 40 K HN 0.513 nan 8.250 nan 0.000 0.474 41 R N 3.819 124.337 120.500 0.031 0.000 2.345 41 R HA 0.000 4.340 4.340 0.000 0.000 0.331 41 R C -0.276 176.038 176.300 0.024 0.000 1.067 41 R CA 0.325 56.442 56.100 0.028 0.000 0.962 41 R CB 0.290 30.607 30.300 0.027 0.000 0.987 41 R HN 0.379 nan 8.270 nan 0.000 0.451 42 K N 3.174 123.588 120.400 0.023 0.000 2.604 42 K HA 0.091 4.411 4.320 0.000 0.000 0.247 42 K C -0.923 175.692 176.600 0.024 0.000 0.956 42 K CA -0.499 55.799 56.287 0.019 0.000 0.896 42 K CB 1.320 33.826 32.500 0.010 0.000 1.131 42 K HN 0.422 nan 8.250 nan 0.000 0.440 43 Q N 3.135 122.956 119.800 0.035 0.000 2.314 43 Q HA 0.053 4.393 4.340 0.000 0.000 0.258 43 Q C -0.599 175.425 176.000 0.041 0.000 0.954 43 Q CA -0.195 55.643 55.803 0.058 0.000 0.890 43 Q CB 0.866 29.650 28.738 0.077 0.000 1.210 43 Q HN 0.561 nan 8.270 nan 0.000 0.410 44 D N 2.908 123.334 120.400 0.043 0.000 2.362 44 D HA 0.051 4.691 4.640 0.000 0.000 0.242 44 D C -0.523 175.717 176.300 -0.099 0.000 1.132 44 D CA 0.446 54.381 54.000 -0.108 0.000 0.907 44 D CB 0.906 41.531 40.800 -0.292 0.000 1.195 44 D HN 0.495 nan 8.370 nan 0.000 0.429 45 Q N 0.818 120.459 119.800 -0.265 0.000 2.312 45 Q HA 0.488 4.828 4.340 0.000 0.000 0.263 45 Q C -1.001 174.799 176.000 -0.334 0.000 0.995 45 Q CA -0.601 55.127 55.803 -0.125 0.000 0.853 45 Q CB 1.670 30.370 28.738 -0.062 0.000 1.300 45 Q HN 0.308 nan 8.270 nan 0.000 0.448 46 F N 0.423 120.391 119.950 0.029 0.000 2.577 46 F HA 0.560 5.087 4.527 0.000 0.000 0.318 46 F C -0.231 175.586 175.800 0.027 0.000 1.065 46 F CA -1.176 56.840 58.000 0.027 0.000 0.929 46 F CB 1.747 40.761 39.000 0.024 0.000 1.237 46 F HN 0.242 nan 8.300 nan 0.000 0.468 47 V N 1.390 121.438 119.914 0.223 0.000 2.540 47 V HA 0.787 4.907 4.120 0.000 0.000 0.302 47 V C -1.437 174.755 176.094 0.163 0.000 1.035 47 V CA -0.864 61.527 62.300 0.152 0.000 0.873 47 V CB 1.617 33.499 31.823 0.098 0.000 0.992 47 V HN 0.681 nan 8.190 nan 0.000 0.428 48 L N 4.198 125.502 121.223 0.135 0.000 2.333 48 L HA 0.767 5.107 4.340 0.000 0.000 0.280 48 L C -0.817 176.147 176.870 0.158 0.000 1.004 48 L CA -0.170 54.740 54.840 0.116 0.000 0.820 48 L CB 1.459 43.553 42.059 0.057 0.000 1.247 48 L HN 1.010 nan 8.230 nan 0.000 0.416 49 H N 3.134 122.239 119.070 0.059 0.000 2.529 49 H HA 0.829 5.385 4.556 0.000 0.000 0.348 49 H C -0.617 174.755 175.328 0.073 0.000 1.079 49 H CA -0.144 55.947 56.048 0.070 0.000 1.198 49 H CB 1.887 31.684 29.762 0.058 0.000 1.521 49 H HN 0.785 nan 8.280 nan 0.000 0.514 50 G N 3.116 111.589 108.800 -0.545 0.000 2.620 50 G HA2 0.484 4.444 3.960 0.000 0.000 0.301 50 G HA3 0.484 4.444 3.960 0.000 0.000 0.301 50 G C -1.377 173.355 174.900 -0.280 0.000 1.347 50 G CA -0.705 44.211 45.100 -0.307 0.000 0.971 50 G HN 0.620 nan 8.290 nan 0.000 0.488 51 E N 0.370 120.519 120.200 -0.084 0.000 2.275 51 E HA 0.276 4.626 4.350 0.000 0.000 0.270 51 E C -0.626 176.030 176.600 0.093 0.000 0.882 51 E CA -0.758 55.664 56.400 0.037 0.000 0.758 51 E CB 2.241 31.972 29.700 0.052 0.000 1.195 51 E HN 0.397 nan 8.360 nan 0.000 0.419 52 N N 0.917 119.712 118.700 0.158 0.000 2.717 52 N HA 0.175 4.915 4.740 0.000 0.000 0.314 52 N C 0.356 175.909 175.510 0.071 0.000 1.324 52 N CA -0.101 53.029 53.050 0.133 0.000 0.902 52 N CB 0.818 39.433 38.487 0.213 0.000 1.126 52 N HN 0.348 nan 8.380 nan 0.000 0.579 53 E N -0.076 120.155 120.200 0.052 0.000 2.166 53 E HA 0.214 4.564 4.350 0.000 0.000 0.192 53 E C 1.491 178.105 176.600 0.024 0.000 0.967 53 E CA 1.001 57.420 56.400 0.033 0.000 0.840 53 E CB 0.267 29.982 29.700 0.025 0.000 0.795 53 E HN 0.358 nan 8.360 nan 0.000 0.470 54 R N -0.434 120.080 120.500 0.023 0.000 2.123 54 R HA 0.313 4.653 4.340 0.000 0.000 0.209 54 R C 0.288 176.574 176.300 -0.023 0.000 1.078 54 R CA 0.312 56.414 56.100 0.003 0.000 1.028 54 R CB 0.308 30.610 30.300 0.004 0.000 0.939 54 R HN 0.073 nan 8.270 nan 0.000 0.463 55 L N 0.268 121.471 121.223 -0.035 0.000 2.286 55 L HA 0.425 4.765 4.340 0.000 0.000 0.265 55 L C -0.423 176.338 176.870 -0.182 0.000 1.012 55 L CA -0.808 53.935 54.840 -0.161 0.000 0.818 55 L CB 1.827 43.692 42.059 -0.323 0.000 1.337 55 L HN -0.106 nan 8.230 nan 0.000 0.438 56 E N 0.219 120.233 120.200 -0.309 0.000 2.222 56 E HA 0.432 4.782 4.350 0.000 0.000 0.267 56 E C -1.886 174.468 176.600 -0.409 0.000 0.884 56 E CA -0.627 55.645 56.400 -0.212 0.000 0.764 56 E CB 2.336 32.019 29.700 -0.029 0.000 1.169 56 E HN 0.344 nan 8.360 nan 0.000 0.413 57 Y N 1.314 121.526 120.300 -0.146 0.000 2.328 57 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 57 Y C -0.192 175.660 175.900 -0.080 0.000 0.960 57 Y CA -0.757 57.278 58.100 -0.107 0.000 1.134 57 Y CB 1.565 39.951 38.460 -0.123 0.000 1.166 57 Y HN 0.267 nan 8.280 nan 0.000 0.464 58 D N 2.274 122.743 120.400 0.116 0.000 2.863 58 D HA 0.549 5.189 4.640 0.000 0.000 0.245 58 D C -0.551 175.808 176.300 0.099 0.000 1.211 58 D CA -0.304 53.781 54.000 0.141 0.000 0.888 58 D CB 2.469 43.364 40.800 0.159 0.000 1.483 58 D HN 0.816 nan 8.370 nan 0.000 0.533 59 G N 1.068 109.927 108.800 0.097 0.000 2.692 59 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 59 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 59 G C -1.384 173.561 174.900 0.076 0.000 1.423 59 G CA -0.742 44.401 45.100 0.071 0.000 0.843 59 G HN 0.435 nan 8.290 nan 0.000 0.486 60 E N -1.188 119.051 120.200 0.065 0.000 2.429 60 E HA 0.629 4.979 4.350 0.000 0.000 0.276 60 E C -0.515 176.130 176.600 0.075 0.000 0.953 60 E CA -0.905 55.543 56.400 0.080 0.000 0.787 60 E CB 1.607 31.349 29.700 0.069 0.000 1.307 60 E HN 0.604 nan 8.360 nan 0.000 0.458 61 T N -1.213 113.406 114.554 0.107 0.000 2.882 61 T HA 0.207 4.557 4.350 0.000 0.000 0.287 61 T C -0.151 174.601 174.700 0.086 0.000 1.014 61 T CA -0.659 61.506 62.100 0.108 0.000 1.049 61 T CB 0.950 69.928 68.868 0.183 0.000 1.001 61 T HN 0.531 nan 8.240 nan 0.000 0.525 62 D N -0.067 120.385 120.400 0.086 0.000 2.280 62 D HA 0.131 4.771 4.640 0.000 0.000 0.243 62 D C 1.155 177.501 176.300 0.076 0.000 1.129 62 D CA -0.447 53.597 54.000 0.073 0.000 0.848 62 D CB 1.021 41.864 40.800 0.072 0.000 1.107 62 D HN 0.718 nan 8.370 nan 0.000 0.471 63 E N 2.818 123.052 120.200 0.057 0.000 2.086 63 E HA -0.246 4.104 4.350 0.000 0.000 0.200 63 E C 1.602 178.231 176.600 0.047 0.000 1.012 63 E CA 1.003 57.431 56.400 0.047 0.000 0.812 63 E CB 0.065 29.784 29.700 0.032 0.000 0.743 63 E HN 0.555 nan 8.360 nan 0.000 0.453 64 L N 0.769 122.018 121.223 0.044 0.000 2.056 64 L HA -0.133 4.207 4.340 0.000 0.000 0.207 64 L C 2.381 179.280 176.870 0.049 0.000 1.078 64 L CA 2.066 56.930 54.840 0.039 0.000 0.749 64 L CB -0.811 41.268 42.059 0.033 0.000 0.901 64 L HN 0.107 nan 8.230 nan 0.000 0.433 65 T N -1.606 112.991 114.554 0.071 0.000 2.720 65 T HA -0.205 4.145 4.350 0.000 0.000 0.268 65 T C 1.795 176.553 174.700 0.096 0.000 1.037 65 T CA 1.873 64.030 62.100 0.095 0.000 1.144 65 T CB -0.523 68.439 68.868 0.156 0.000 0.864 65 T HN 0.362 nan 8.240 nan 0.000 0.444 66 T N 1.170 115.789 114.554 0.108 0.000 2.822 66 T HA -0.089 4.261 4.350 0.000 0.000 0.270 66 T C 1.934 176.673 174.700 0.065 0.000 1.064 66 T CA 1.227 63.390 62.100 0.106 0.000 1.131 66 T CB -0.140 68.790 68.868 0.103 0.000 0.858 66 T HN 0.420 nan 8.240 nan 0.000 0.483 67 K N -0.388 120.039 120.400 0.044 0.000 2.166 67 K HA 0.071 4.391 4.320 0.000 0.000 0.201 67 K C 2.409 179.018 176.600 0.014 0.000 1.052 67 K CA 1.018 57.321 56.287 0.027 0.000 0.969 67 K CB 0.220 32.733 32.500 0.022 0.000 0.761 67 K HN 0.197 nan 8.250 nan 0.000 0.459 68 T N 0.312 114.871 114.554 0.010 0.000 2.939 68 T HA 0.071 4.421 4.350 0.000 0.000 0.254 68 T C 0.337 175.014 174.700 -0.037 0.000 1.041 68 T CA 0.649 62.743 62.100 -0.010 0.000 1.142 68 T CB -0.016 68.847 68.868 -0.007 0.000 0.874 68 T HN 0.122 nan 8.240 nan 0.000 0.452 69 N N 0.860 119.525 118.700 -0.057 0.000 2.321 69 N HA 0.479 5.219 4.740 0.000 0.000 0.290 69 N C -1.257 174.167 175.510 -0.142 0.000 1.212 69 N CA -0.933 52.028 53.050 -0.149 0.000 0.767 69 N CB 1.697 40.010 38.487 -0.291 0.000 1.494 69 N HN 0.291 nan 8.380 nan 0.000 0.479 70 Q N 0.367 120.053 119.800 -0.190 0.000 2.365 70 Q HA 0.520 4.860 4.340 0.000 0.000 0.269 70 Q C -1.443 174.425 176.000 -0.220 0.000 1.061 70 Q CA -0.726 55.018 55.803 -0.098 0.000 0.816 70 Q CB 1.733 30.465 28.738 -0.010 0.000 1.325 70 Q HN 0.537 nan 8.270 nan 0.000 0.446 74 G N 2.925 111.820 108.800 0.158 0.000 2.495 74 G HA2 0.704 4.664 3.960 0.000 0.000 0.318 74 G HA3 0.704 4.664 3.960 0.000 0.000 0.318 74 G C -1.878 173.126 174.900 0.174 0.000 1.257 74 G CA -0.725 44.483 45.100 0.181 0.000 0.962 74 G HN 0.544 nan 8.290 nan 0.000 0.483 75 L N 2.444 123.796 121.223 0.214 0.000 2.301 75 L HA 0.464 4.804 4.340 0.000 0.000 0.278 75 L C -1.017 175.971 176.870 0.196 0.000 1.022 75 L CA -1.154 53.791 54.840 0.174 0.000 0.854 75 L CB 0.742 42.899 42.059 0.163 0.000 1.226 75 L HN 0.546 nan 8.230 nan 0.000 0.429 76 Y N 3.685 124.012 120.300 0.045 0.000 2.323 76 Y HA 0.396 4.946 4.550 0.000 0.000 0.331 76 Y C -0.214 175.700 175.900 0.024 0.000 1.092 76 Y CA -0.593 57.526 58.100 0.032 0.000 1.150 76 Y CB 1.093 39.568 38.460 0.026 0.000 1.200 76 Y HN 0.564 nan 8.280 nan 0.000 0.472 77 D N 5.901 125.967 120.400 -0.557 0.000 2.454 77 D HA 0.164 4.804 4.640 0.000 0.000 0.225 77 D C 0.348 176.134 176.300 -0.858 0.000 1.081 77 D CA -0.135 53.561 54.000 -0.507 0.000 0.864 77 D CB 1.104 41.750 40.800 -0.256 0.000 1.040 77 D HN 0.777 nan 8.370 nan 0.000 0.517 78 K N 1.869 121.885 120.400 -0.641 0.000 2.059 78 K HA -0.245 4.075 4.320 0.000 0.000 0.212 78 K C 1.873 178.339 176.600 -0.224 0.000 1.050 78 K CA 1.621 57.693 56.287 -0.357 0.000 0.927 78 K CB 0.194 32.644 32.500 -0.083 0.000 0.714 78 K HN 0.485 nan 8.250 nan 0.000 0.447 79 Q N 0.004 119.699 119.800 -0.175 0.000 1.990 79 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 79 Q C 2.350 178.288 176.000 -0.103 0.000 0.980 79 Q CA 1.983 57.724 55.803 -0.105 0.000 0.832 79 Q CB -0.040 28.653 28.738 -0.075 0.000 0.897 79 Q HN 0.420 nan 8.270 nan 0.000 0.427 80 S N -1.130 114.492 115.700 -0.130 0.000 2.489 80 S HA 0.046 4.516 4.470 0.000 0.000 0.228 80 S C 1.350 175.901 174.600 -0.083 0.000 0.995 80 S CA 0.657 58.803 58.200 -0.091 0.000 0.934 80 S CB 0.129 63.282 63.200 -0.078 0.000 0.771 80 S HN 0.572 nan 8.310 nan 0.000 0.522 81 G N 1.134 109.844 108.800 -0.151 0.000 2.221 81 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 81 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 81 G C -0.243 174.678 174.900 0.034 0.000 1.041 81 G CA 0.351 45.427 45.100 -0.039 0.000 0.807 81 G HN 0.626 nan 8.290 nan 0.000 0.502 82 K N -0.829 119.538 120.400 -0.055 0.000 2.259 82 K HA 0.770 5.090 4.320 0.000 0.000 0.249 82 K C -0.453 176.200 176.600 0.087 0.000 0.942 82 K CA -0.971 55.331 56.287 0.026 0.000 0.816 82 K CB 2.561 35.054 32.500 -0.012 0.000 1.155 82 K HN 0.189 nan 8.250 nan 0.000 0.428 83 I N 1.439 122.090 120.570 0.135 0.000 2.646 83 I HA 0.257 4.427 4.170 0.000 0.000 0.299 83 I C -1.440 174.722 176.117 0.075 0.000 1.036 83 I CA -0.773 60.623 61.300 0.160 0.000 1.074 83 I CB 1.851 39.965 38.000 0.190 0.000 1.258 83 I HN 0.578 nan 8.210 nan 0.000 0.430 84 N N 7.018 125.769 118.700 0.085 0.000 2.479 84 N HA 0.517 5.257 4.740 0.000 0.000 0.261 84 N C -1.466 174.024 175.510 -0.032 0.000 0.979 84 N CA -0.482 52.570 53.050 0.004 0.000 0.930 84 N CB 1.466 40.016 38.487 0.105 0.000 1.172 84 N HN 0.354 nan 8.380 nan 0.000 0.499 85 L N 2.498 123.601 121.223 -0.200 0.000 2.325 85 L HA 0.515 4.855 4.340 0.000 0.000 0.279 85 L C -0.975 175.645 176.870 -0.416 0.000 1.054 85 L CA -0.737 54.014 54.840 -0.148 0.000 0.804 85 L CB 0.622 42.638 42.059 -0.072 0.000 1.200 85 L HN 0.491 nan 8.230 nan 0.000 0.436 86 Y N 1.469 121.783 120.300 0.023 0.000 2.332 86 Y HA 0.346 4.896 4.550 0.000 0.000 0.325 86 Y C -0.108 175.805 175.900 0.022 0.000 1.054 86 Y CA -0.700 57.410 58.100 0.017 0.000 1.119 86 Y CB 1.523 39.987 38.460 0.008 0.000 1.168 86 Y HN 0.479 nan 8.280 nan 0.000 0.439 87 R N 2.514 123.092 120.500 0.129 0.000 2.489 87 R HA 0.696 5.036 4.340 0.000 0.000 0.287 87 R C -0.880 175.479 176.300 0.098 0.000 1.053 87 R CA 0.075 56.240 56.100 0.109 0.000 1.036 87 R CB 0.368 30.720 30.300 0.087 0.000 0.966 87 R HN 0.801 nan 8.270 nan 0.000 0.432 88 A N 6.197 129.069 122.820 0.085 0.000 2.449 88 A HA 0.556 4.876 4.320 0.000 0.000 0.302 88 A C -2.589 174.981 177.584 -0.024 0.000 1.048 88 A CA -1.631 50.404 52.037 -0.003 0.000 0.708 88 A CB 1.656 20.647 19.000 -0.015 0.000 1.274 88 A HN 0.636 nan 8.150 nan 0.000 0.410 89 P HA 0.413 nan 4.420 nan 0.000 0.274 89 P C -0.759 176.421 177.300 -0.200 0.000 1.231 89 P CA -0.188 62.816 63.100 -0.161 0.000 0.790 89 P CB 1.147 32.578 31.700 -0.449 0.000 0.951 90 V N 3.195 122.974 119.914 -0.226 0.000 2.350 90 V HA 0.192 4.312 4.120 0.000 0.000 0.285 90 V C 0.199 176.193 176.094 -0.168 0.000 1.014 90 V CA -0.653 61.442 62.300 -0.342 0.000 0.831 90 V CB 1.745 33.100 31.823 -0.779 0.000 1.000 90 V HN 0.267 nan 8.190 nan 0.000 0.433 91 V N 4.686 124.529 119.914 -0.117 0.000 2.398 91 V HA 0.431 4.551 4.120 0.000 0.000 0.286 91 V C 0.573 176.646 176.094 -0.035 0.000 1.026 91 V CA -0.351 61.924 62.300 -0.041 0.000 0.868 91 V CB 2.280 34.088 31.823 -0.025 0.000 0.982 91 V HN 0.980 nan 8.190 nan 0.000 0.443 92 T N 2.258 116.807 114.554 -0.009 0.000 2.743 92 T HA 0.583 4.933 4.350 0.000 0.000 0.293 92 T C -0.014 174.697 174.700 0.017 0.000 0.945 92 T CA -0.418 61.680 62.100 -0.002 0.000 1.030 92 T CB 0.954 69.822 68.868 -0.000 0.000 0.912 92 T HN 0.518 nan 8.240 nan 0.000 0.483 93 S N 2.931 118.644 115.700 0.022 0.000 2.648 93 S HA 0.645 5.115 4.470 0.000 0.000 0.305 93 S C -0.448 174.177 174.600 0.040 0.000 1.094 93 S CA -1.123 57.102 58.200 0.043 0.000 0.983 93 S CB 1.471 64.708 63.200 0.062 0.000 1.101 93 S HN 0.760 nan 8.310 nan 0.000 0.514 94 K N 0.913 121.337 120.400 0.041 0.000 2.318 94 K HA 0.609 4.929 4.320 0.000 0.000 0.249 94 K C -1.252 175.334 176.600 -0.024 0.000 0.942 94 K CA -0.500 55.794 56.287 0.012 0.000 0.808 94 K CB 1.743 34.246 32.500 0.005 0.000 1.189 94 K HN 0.464 nan 8.250 nan 0.000 0.428 95 I N 1.945 122.470 120.570 -0.075 0.000 2.378 95 I HA 0.379 4.549 4.170 0.000 0.000 0.291 95 I C -0.757 175.256 176.117 -0.174 0.000 0.992 95 I CA -1.111 60.057 61.300 -0.219 0.000 1.154 95 I CB 1.774 39.619 38.000 -0.258 0.000 1.315 95 I HN 0.126 nan 8.210 nan 0.000 0.448 96 V N 4.587 124.375 119.914 -0.209 0.000 2.638 96 V HA 0.335 4.455 4.120 0.000 0.000 0.306 96 V C -0.007 176.003 176.094 -0.141 0.000 1.052 96 V CA -0.543 61.680 62.300 -0.129 0.000 0.885 96 V CB 2.368 34.147 31.823 -0.073 0.000 0.999 96 V HN 0.854 nan 8.190 nan 0.000 0.424 97 S N 4.039 119.680 115.700 -0.097 0.000 2.593 97 S HA 0.407 4.877 4.470 0.000 0.000 0.269 97 S C -0.064 174.505 174.600 -0.052 0.000 1.334 97 S CA -0.588 57.566 58.200 -0.077 0.000 1.015 97 S CB 0.820 63.988 63.200 -0.052 0.000 0.912 97 S HN 0.649 nan 8.310 nan 0.000 0.541 98 K N 0.000 120.377 120.400 -0.038 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 98 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543