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 3dh2_1_D DATA FIRST_RESID 2 DATA SEQUENCE DPALADVcRT KLPSQAQDTL ALIAKNGPYP YNRDGVVFEN RESRLPKKGN DATA SEQUENCE GYYHEFTVVT PGSNDRGTRR VVTGGYGEQY WSPDHYATFQ EIDPRc 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 0.000 176.321 176.300 0.036 0.000 2.045 2 D CA 0.000 54.021 54.000 0.035 0.000 0.868 2 D CB 0.000 40.833 40.800 0.055 0.000 0.688 3 P HA 0.593 nan 4.420 nan 0.000 0.275 3 P C -1.060 176.272 177.300 0.053 0.000 1.227 3 P CA -0.640 62.480 63.100 0.033 0.000 0.781 3 P CB 0.577 32.288 31.700 0.018 0.000 0.906 4 A N 3.174 126.026 122.820 0.053 0.000 2.522 4 A HA 0.370 4.690 4.320 -0.000 0.000 0.256 4 A C -0.256 177.380 177.584 0.087 0.000 1.086 4 A CA 0.074 52.150 52.037 0.065 0.000 0.763 4 A CB -0.740 18.292 19.000 0.053 0.000 1.024 4 A HN 0.554 nan 8.150 nan 0.000 0.502 5 L N 2.235 123.524 121.223 0.109 0.000 2.408 5 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 5 L C 0.608 177.559 176.870 0.136 0.000 0.986 5 L CA -0.787 54.140 54.840 0.146 0.000 0.820 5 L CB 1.917 44.100 42.059 0.206 0.000 1.303 5 L HN 0.777 nan 8.230 nan 0.000 0.411 6 A N 1.474 124.375 122.820 0.135 0.000 2.466 6 A HA 0.261 4.581 4.320 -0.000 0.000 0.238 6 A C -0.489 177.178 177.584 0.137 0.000 1.074 6 A CA -0.043 52.066 52.037 0.121 0.000 0.774 6 A CB 0.059 19.129 19.000 0.117 0.000 1.015 6 A HN 0.721 nan 8.150 nan 0.000 0.498 7 D N 0.245 120.709 120.400 0.107 0.000 2.192 7 D HA 0.468 5.108 4.640 -0.000 0.000 0.246 7 D C -1.263 175.089 176.300 0.087 0.000 1.042 7 D CA 0.060 54.117 54.000 0.095 0.000 0.847 7 D CB 1.936 42.776 40.800 0.067 0.000 1.186 7 D HN 0.263 nan 8.370 nan 0.000 0.461 8 V N 2.792 122.755 119.914 0.082 0.000 2.623 8 V HA 0.208 4.328 4.120 -0.000 0.000 0.304 8 V C -0.438 175.662 176.094 0.010 0.000 1.054 8 V CA -0.671 61.660 62.300 0.051 0.000 0.882 8 V CB 1.534 33.399 31.823 0.070 0.000 1.002 8 V HN 0.718 nan 8.190 nan 0.000 0.424 9 c N 6.458 125.053 118.600 -0.008 0.000 2.642 9 c HA 0.184 4.754 4.570 -0.000 0.000 0.420 9 c C 2.104 176.160 174.090 -0.057 0.000 1.349 9 c CA -0.148 56.166 56.329 -0.026 0.000 1.821 9 c CB 0.202 42.697 42.510 -0.024 0.000 2.637 9 c HN 1.042 nan 8.230 nan 0.000 0.605 10 R N 1.865 122.330 120.500 -0.059 0.000 2.103 10 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 10 R C 2.257 178.499 176.300 -0.096 0.000 1.142 10 R CA 2.613 58.663 56.100 -0.082 0.000 0.960 10 R CB -1.033 29.230 30.300 -0.063 0.000 0.858 10 R HN 0.966 nan 8.270 nan 0.000 0.439 11 T N -1.159 113.352 114.554 -0.071 0.000 3.051 11 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 11 T C 1.387 176.040 174.700 -0.078 0.000 1.127 11 T CA 0.770 62.829 62.100 -0.068 0.000 1.107 11 T CB 0.028 68.867 68.868 -0.048 0.000 0.898 11 T HN 0.096 nan 8.240 nan 0.000 0.517 12 K N 0.488 120.835 120.400 -0.088 0.000 2.367 12 K HA 0.355 4.675 4.320 -0.000 0.000 0.194 12 K C 0.706 177.217 176.600 -0.148 0.000 1.027 12 K CA -0.127 56.106 56.287 -0.089 0.000 1.075 12 K CB 0.040 32.505 32.500 -0.058 0.000 0.845 12 K HN 0.445 nan 8.250 nan 0.000 0.529 13 L N 3.672 124.762 121.223 -0.222 0.000 2.461 13 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 13 L C -1.855 174.832 176.870 -0.305 0.000 1.197 13 L CA -1.622 52.981 54.840 -0.395 0.000 0.836 13 L CB -0.096 41.678 42.059 -0.476 0.000 1.105 13 L HN -0.081 nan 8.230 nan 0.000 0.477 14 P HA -0.025 nan 4.420 nan 0.000 0.269 14 P C 0.424 177.623 177.300 -0.169 0.000 1.211 14 P CA -0.162 62.823 63.100 -0.192 0.000 0.781 14 P CB 0.460 32.076 31.700 -0.140 0.000 0.877 15 S N 1.082 116.726 115.700 -0.093 0.000 2.382 15 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 15 S C 1.707 176.275 174.600 -0.054 0.000 1.027 15 S CA 1.248 59.408 58.200 -0.068 0.000 0.991 15 S CB -0.947 62.229 63.200 -0.039 0.000 0.823 15 S HN 0.391 nan 8.310 nan 0.000 0.469 16 Q N 2.024 121.804 119.800 -0.033 0.000 2.084 16 Q HA 0.164 4.503 4.340 -0.000 0.000 0.202 16 Q C 2.554 178.556 176.000 0.002 0.000 0.978 16 Q CA 1.603 57.412 55.803 0.010 0.000 0.844 16 Q CB -0.905 27.867 28.738 0.055 0.000 0.898 16 Q HN 0.708 nan 8.270 nan 0.000 0.426 17 A N 0.855 123.628 122.820 -0.079 0.000 1.883 17 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 17 A C 2.037 179.561 177.584 -0.101 0.000 1.186 17 A CA 1.795 53.751 52.037 -0.135 0.000 0.624 17 A CB -0.589 18.076 19.000 -0.558 0.000 0.822 17 A HN 0.430 nan 8.150 nan 0.000 0.444 18 Q N -0.585 119.141 119.800 -0.123 0.000 2.119 18 Q HA -0.180 4.159 4.340 -0.000 0.000 0.201 18 Q C 1.569 177.538 176.000 -0.052 0.000 0.972 18 Q CA 1.293 57.043 55.803 -0.088 0.000 0.847 18 Q CB -0.328 28.355 28.738 -0.093 0.000 0.903 18 Q HN 0.597 nan 8.270 nan 0.000 0.433 19 D N 0.438 120.817 120.400 -0.035 0.000 2.106 19 D HA -0.154 4.485 4.640 -0.000 0.000 0.191 19 D C 1.919 178.218 176.300 -0.001 0.000 0.997 19 D CA 1.807 55.798 54.000 -0.015 0.000 0.834 19 D CB -0.515 40.288 40.800 0.005 0.000 0.956 19 D HN 0.177 nan 8.370 nan 0.000 0.448 20 T N 0.990 115.563 114.554 0.031 0.000 2.759 20 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 20 T C 2.176 176.869 174.700 -0.011 0.000 1.042 20 T CA 0.522 62.660 62.100 0.064 0.000 1.140 20 T CB -0.280 68.672 68.868 0.139 0.000 0.864 20 T HN 0.131 nan 8.240 nan 0.000 0.455 21 L N 0.558 121.764 121.223 -0.029 0.000 2.046 21 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 21 L C 3.015 179.841 176.870 -0.073 0.000 1.077 21 L CA 1.244 56.047 54.840 -0.060 0.000 0.747 21 L CB -0.619 41.409 42.059 -0.051 0.000 0.896 21 L HN 0.258 nan 8.230 nan 0.000 0.432 22 A N -0.110 122.673 122.820 -0.060 0.000 1.930 22 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 22 A C 2.227 179.759 177.584 -0.086 0.000 1.175 22 A CA 1.160 53.158 52.037 -0.065 0.000 0.627 22 A CB -0.534 18.434 19.000 -0.055 0.000 0.815 22 A HN 0.348 nan 8.150 nan 0.000 0.443 23 L N -0.610 120.557 121.223 -0.093 0.000 2.056 23 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 23 L C 2.454 179.222 176.870 -0.170 0.000 1.078 23 L CA 1.198 55.937 54.840 -0.168 0.000 0.749 23 L CB -0.515 41.446 42.059 -0.163 0.000 0.901 23 L HN 0.364 nan 8.230 nan 0.000 0.433 24 I N 0.054 120.558 120.570 -0.109 0.000 2.208 24 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 24 I C 2.753 178.818 176.117 -0.086 0.000 1.097 24 I CA 1.260 62.468 61.300 -0.152 0.000 1.363 24 I CB -0.458 37.297 38.000 -0.407 0.000 1.051 24 I HN 0.205 nan 8.210 nan 0.000 0.413 25 A N 0.327 123.093 122.820 -0.089 0.000 2.019 25 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 25 A C 2.161 179.713 177.584 -0.054 0.000 1.164 25 A CA 1.484 53.484 52.037 -0.062 0.000 0.644 25 A CB -0.335 18.631 19.000 -0.057 0.000 0.805 25 A HN 0.359 nan 8.150 nan 0.000 0.449 26 K N -1.032 119.323 120.400 -0.075 0.000 2.374 26 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 26 K C 0.259 176.816 176.600 -0.072 0.000 1.023 26 K CA 0.266 56.507 56.287 -0.076 0.000 1.103 26 K CB -0.017 32.421 32.500 -0.104 0.000 0.848 26 K HN 0.612 nan 8.250 nan 0.000 0.528 27 N N 0.449 119.124 118.700 -0.041 0.000 2.758 27 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 27 N C -0.290 175.160 175.510 -0.101 0.000 1.076 27 N CA 0.111 53.189 53.050 0.047 0.000 0.696 27 N CB -0.831 37.690 38.487 0.057 0.000 0.979 27 N HN 0.450 nan 8.380 nan 0.000 0.550 28 G N -0.667 107.818 108.800 -0.523 0.000 2.498 28 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.651 28 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.651 28 G C -3.161 171.475 174.900 -0.439 0.000 1.284 28 G CA -0.320 44.245 45.100 -0.893 0.000 0.950 28 G HN 0.206 nan 8.290 nan 0.000 0.511 29 P HA 0.554 nan 4.420 nan 0.000 0.281 29 P C -1.238 175.846 177.300 -0.360 0.000 1.249 29 P CA -0.194 62.732 63.100 -0.290 0.000 0.810 29 P CB 0.542 32.173 31.700 -0.115 0.000 1.008 30 Y N 1.216 121.560 120.300 0.073 0.000 2.377 30 Y HA 0.288 4.838 4.550 -0.000 0.000 0.339 30 Y C -0.685 175.258 175.900 0.071 0.000 1.011 30 Y CA -1.855 56.312 58.100 0.112 0.000 1.093 30 Y CB 0.998 39.573 38.460 0.192 0.000 1.201 30 Y HN 0.326 nan 8.280 nan 0.000 0.455 31 P HA -0.119 nan 4.420 nan 0.000 0.223 31 P C -0.771 176.374 177.300 -0.258 0.000 1.151 31 P CA 1.433 64.521 63.100 -0.020 0.000 0.787 31 P CB 0.318 32.025 31.700 0.012 0.000 0.788 32 Y N -1.511 118.885 120.300 0.160 0.000 2.536 32 Y HA 0.295 4.845 4.550 -0.000 0.000 0.347 32 Y C 1.607 177.569 175.900 0.102 0.000 1.000 32 Y CA -0.936 57.231 58.100 0.112 0.000 1.051 32 Y CB 0.795 39.311 38.460 0.093 0.000 1.259 32 Y HN -0.379 nan 8.280 nan 0.000 0.468 33 N N 0.461 119.302 118.700 0.235 0.000 2.223 33 N HA -0.124 4.615 4.740 -0.000 0.000 0.185 33 N C 1.528 177.101 175.510 0.106 0.000 1.016 33 N CA 1.255 54.392 53.050 0.146 0.000 0.863 33 N CB 0.185 38.740 38.487 0.112 0.000 0.983 33 N HN 0.485 nan 8.380 nan 0.000 0.429 34 R N 0.587 121.156 120.500 0.115 0.000 2.235 34 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 34 R C -0.505 175.771 176.300 -0.040 0.000 1.059 34 R CA 0.278 56.402 56.100 0.039 0.000 0.997 34 R CB -0.628 29.694 30.300 0.037 0.000 0.884 34 R HN 0.291 nan 8.270 nan 0.000 0.462 35 D N 0.567 120.956 120.400 -0.018 0.000 2.412 35 D HA 0.120 4.760 4.640 -0.000 0.000 0.257 35 D C 1.162 177.185 176.300 -0.463 0.000 1.217 35 D CA 1.152 55.036 54.000 -0.193 0.000 0.897 35 D CB 0.548 41.322 40.800 -0.044 0.000 1.132 35 D HN 0.398 nan 8.370 nan 0.000 0.493 36 G N 1.119 109.398 108.800 -0.867 0.000 2.163 36 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.213 36 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.213 36 G C 0.394 175.114 174.900 -0.300 0.000 0.991 36 G CA 0.091 44.706 45.100 -0.807 0.000 0.653 36 G HN 0.682 nan 8.290 nan 0.000 0.518 37 V N -0.829 118.948 119.914 -0.228 0.000 2.834 37 V HA 0.785 4.905 4.120 -0.000 0.000 0.301 37 V C 1.335 177.389 176.094 -0.067 0.000 1.066 37 V CA -0.872 61.390 62.300 -0.065 0.000 1.052 37 V CB 1.594 33.387 31.823 -0.049 0.000 1.021 37 V HN 0.679 nan 8.190 nan 0.000 0.480 38 V N 3.670 123.524 119.914 -0.101 0.000 2.720 38 V HA 0.017 4.137 4.120 -0.000 0.000 0.307 38 V C 0.040 176.070 176.094 -0.106 0.000 1.071 38 V CA 0.639 62.776 62.300 -0.272 0.000 1.199 38 V CB -0.254 31.420 31.823 -0.249 0.000 0.900 38 V HN 0.845 nan 8.190 nan 0.000 0.494 39 F N 3.829 123.637 119.950 -0.237 0.000 2.411 39 F HA 0.455 4.982 4.527 -0.000 0.000 0.352 39 F C 0.979 176.688 175.800 -0.151 0.000 1.123 39 F CA -0.538 57.337 58.000 -0.208 0.000 1.044 39 F CB 1.525 40.405 39.000 -0.200 0.000 1.135 39 F HN 0.606 nan 8.300 nan 0.000 0.461 40 E N 2.108 121.841 120.200 -0.778 0.000 2.158 40 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 40 E C 0.583 176.810 176.600 -0.622 0.000 0.982 40 E CA 0.931 57.007 56.400 -0.540 0.000 0.823 40 E CB -0.092 29.380 29.700 -0.382 0.000 0.766 40 E HN 0.697 nan 8.360 nan 0.000 0.468 41 N N -0.451 117.529 118.700 -1.200 0.000 2.815 41 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 41 N C 0.185 175.465 175.510 -0.383 0.000 1.114 41 N CA 0.682 53.279 53.050 -0.755 0.000 0.717 41 N CB -0.885 37.373 38.487 -0.382 0.000 1.074 41 N HN 0.102 nan 8.380 nan 0.000 0.555 42 R N 0.532 120.808 120.500 -0.373 0.000 2.088 42 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 42 R C 1.654 177.875 176.300 -0.132 0.000 1.136 42 R CA 1.819 57.794 56.100 -0.207 0.000 0.926 42 R CB -0.307 29.884 30.300 -0.183 0.000 0.837 42 R HN 0.454 nan 8.270 nan 0.000 0.429 43 E N 0.442 120.579 120.200 -0.105 0.000 2.401 43 E HA -0.101 4.248 4.350 -0.000 0.000 0.199 43 E C -0.305 176.284 176.600 -0.020 0.000 1.023 43 E CA 0.400 56.777 56.400 -0.039 0.000 0.859 43 E CB 0.104 29.804 29.700 -0.001 0.000 0.780 43 E HN 0.191 nan 8.360 nan 0.000 0.523 44 S N 0.212 115.883 115.700 -0.048 0.000 3.608 44 S HA -0.184 4.286 4.470 -0.000 0.000 0.382 44 S C 0.423 175.015 174.600 -0.013 0.000 0.945 44 S CA 0.202 58.369 58.200 -0.054 0.000 1.256 44 S CB -0.678 62.484 63.200 -0.063 0.000 0.913 44 S HN 0.296 nan 8.310 nan 0.000 0.518 45 R N 0.258 120.792 120.500 0.057 0.000 2.334 45 R HA 0.345 4.685 4.340 -0.000 0.000 0.220 45 R C 0.530 176.785 176.300 -0.074 0.000 0.917 45 R CA 0.246 56.400 56.100 0.089 0.000 1.073 45 R CB -0.094 30.359 30.300 0.254 0.000 1.056 45 R HN 0.534 nan 8.270 nan 0.000 0.506 46 L N 0.905 121.964 121.223 -0.274 0.000 2.319 46 L HA 0.465 4.805 4.340 -0.000 0.000 0.267 46 L C -2.250 174.476 176.870 -0.239 0.000 1.011 46 L CA -2.510 52.018 54.840 -0.519 0.000 0.818 46 L CB 1.777 43.176 42.059 -1.100 0.000 1.316 46 L HN -0.286 nan 8.230 nan 0.000 0.432 47 P HA -0.085 nan 4.420 nan 0.000 0.261 47 P C -0.784 176.548 177.300 0.053 0.000 1.173 47 P CA 0.221 63.334 63.100 0.021 0.000 0.760 47 P CB 0.300 32.066 31.700 0.110 0.000 0.783 48 K N 4.220 124.621 120.400 0.001 0.000 2.416 48 K HA 0.071 4.391 4.320 -0.000 0.000 0.283 48 K C 0.070 176.627 176.600 -0.072 0.000 1.037 48 K CA 0.360 56.640 56.287 -0.013 0.000 0.995 48 K CB 0.210 32.691 32.500 -0.032 0.000 0.938 48 K HN 0.329 nan 8.250 nan 0.000 0.475 49 K N 1.439 121.786 120.400 -0.087 0.000 2.469 49 K HA 0.357 4.677 4.320 -0.000 0.000 0.268 49 K C -0.021 176.489 176.600 -0.150 0.000 1.027 49 K CA -0.851 55.267 56.287 -0.282 0.000 0.893 49 K CB 1.505 33.548 32.500 -0.762 0.000 1.460 49 K HN 0.770 nan 8.250 nan 0.000 0.449 50 G N -0.010 108.702 108.800 -0.148 0.000 2.588 50 G HA2 0.044 4.004 3.960 -0.000 0.000 0.278 50 G HA3 0.044 4.004 3.960 -0.000 0.000 0.278 50 G C -0.112 174.776 174.900 -0.021 0.000 1.307 50 G CA -0.506 44.559 45.100 -0.059 0.000 1.016 50 G HN 0.702 nan 8.290 nan 0.000 0.503 51 N N -0.085 118.604 118.700 -0.018 0.000 2.236 51 N HA 0.137 4.877 4.740 -0.000 0.000 0.274 51 N C 1.346 176.854 175.510 -0.005 0.000 1.339 51 N CA 0.900 53.939 53.050 -0.019 0.000 0.845 51 N CB -0.123 38.352 38.487 -0.019 0.000 1.091 51 N HN 1.075 nan 8.380 nan 0.000 0.489 52 G N 2.937 111.717 108.800 -0.033 0.000 2.148 52 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 52 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 52 G C 0.318 175.201 174.900 -0.028 0.000 0.981 52 G CA 0.431 45.488 45.100 -0.072 0.000 0.670 52 G HN 0.781 nan 8.290 nan 0.000 0.528 53 Y N 0.061 120.256 120.300 -0.176 0.000 2.181 53 Y HA 0.223 4.773 4.550 -0.000 0.000 0.288 53 Y C 1.347 177.078 175.900 -0.282 0.000 1.146 53 Y CA 1.603 59.529 58.100 -0.290 0.000 1.164 53 Y CB 0.025 38.181 38.460 -0.506 0.000 0.982 53 Y HN 0.393 nan 8.280 nan 0.000 0.515 54 Y N 0.315 120.679 120.300 0.107 0.000 2.361 54 Y HA 0.410 4.959 4.550 -0.000 0.000 0.332 54 Y C -0.104 175.699 175.900 -0.162 0.000 1.101 54 Y CA -0.851 57.324 58.100 0.125 0.000 1.137 54 Y CB 0.863 39.505 38.460 0.304 0.000 1.207 54 Y HN -0.068 nan 8.280 nan 0.000 0.463 55 H N 0.874 120.098 119.070 0.258 0.000 2.928 55 H HA 0.378 4.934 4.556 -0.000 0.000 0.371 55 H C -1.255 174.063 175.328 -0.017 0.000 1.186 55 H CA -1.162 54.919 56.048 0.056 0.000 1.134 55 H CB 2.608 32.346 29.762 -0.041 0.000 1.824 55 H HN 0.708 nan 8.280 nan 0.000 0.554 56 E N 1.247 121.318 120.200 -0.215 0.000 2.288 56 E HA 0.614 4.963 4.350 -0.000 0.000 0.268 56 E C -1.561 174.704 176.600 -0.559 0.000 0.885 56 E CA -0.742 55.560 56.400 -0.163 0.000 0.767 56 E CB 2.025 31.737 29.700 0.019 0.000 1.220 56 E HN 0.256 nan 8.360 nan 0.000 0.427 57 F N 0.202 120.212 119.950 0.099 0.000 2.578 57 F HA 0.372 4.898 4.527 -0.000 0.000 0.311 57 F C -0.085 175.774 175.800 0.099 0.000 1.094 57 F CA -1.189 56.851 58.000 0.067 0.000 0.923 57 F CB 2.491 41.536 39.000 0.075 0.000 1.230 57 F HN 0.303 nan 8.300 nan 0.000 0.450 58 T N 2.425 117.139 114.554 0.267 0.000 2.902 58 T HA 0.282 4.632 4.350 -0.000 0.000 0.301 58 T C -0.092 174.760 174.700 0.252 0.000 1.012 58 T CA -0.235 61.981 62.100 0.193 0.000 1.151 58 T CB 0.464 69.436 68.868 0.174 0.000 0.946 58 T HN 0.285 nan 8.240 nan 0.000 0.542 59 V N 4.759 124.800 119.914 0.211 0.000 2.370 59 V HA 0.187 4.307 4.120 -0.000 0.000 0.279 59 V C 0.476 176.682 176.094 0.188 0.000 1.029 59 V CA -0.877 61.569 62.300 0.243 0.000 0.870 59 V CB 1.520 33.577 31.823 0.390 0.000 0.984 59 V HN 0.737 nan 8.190 nan 0.000 0.451 60 V N 4.801 124.824 119.914 0.181 0.000 2.540 60 V HA 0.056 4.176 4.120 -0.000 0.000 0.297 60 V C 0.813 176.984 176.094 0.128 0.000 1.024 60 V CA 0.344 62.737 62.300 0.156 0.000 1.105 60 V CB 0.695 32.606 31.823 0.146 0.000 0.938 60 V HN 0.979 nan 8.190 nan 0.000 0.482 61 T N 8.707 123.323 114.554 0.104 0.000 2.806 61 T HA 0.259 4.609 4.350 -0.000 0.000 0.290 61 T C -1.474 173.268 174.700 0.071 0.000 0.966 61 T CA -0.946 61.204 62.100 0.083 0.000 1.060 61 T CB 1.556 70.458 68.868 0.057 0.000 0.927 61 T HN 0.543 nan 8.240 nan 0.000 0.485 62 P HA -0.022 nan 4.420 nan 0.000 0.220 62 P C 1.714 179.039 177.300 0.042 0.000 1.148 62 P CA 0.586 63.715 63.100 0.048 0.000 0.803 62 P CB -0.013 31.710 31.700 0.039 0.000 0.782 63 G N 0.360 109.183 108.800 0.038 0.000 2.552 63 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 63 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 63 G C 0.623 175.545 174.900 0.036 0.000 1.240 63 G CA 0.975 46.094 45.100 0.031 0.000 0.796 63 G HN 0.467 nan 8.290 nan 0.000 0.568 64 S N 0.854 116.578 115.700 0.040 0.000 2.585 64 S HA 0.155 4.625 4.470 -0.000 0.000 0.273 64 S C 0.844 175.482 174.600 0.063 0.000 1.339 64 S CA 0.160 58.385 58.200 0.041 0.000 1.028 64 S CB 1.132 64.348 63.200 0.027 0.000 0.906 64 S HN 0.644 nan 8.310 nan 0.000 0.528 65 N N 0.817 119.553 118.700 0.060 0.000 2.251 65 N HA 0.029 4.769 4.740 -0.000 0.000 0.217 65 N C -0.529 175.045 175.510 0.108 0.000 1.124 65 N CA -0.376 52.723 53.050 0.082 0.000 0.843 65 N CB -0.035 38.486 38.487 0.058 0.000 1.024 65 N HN 0.846 nan 8.380 nan 0.000 0.501 66 D N 0.121 120.573 120.400 0.086 0.000 2.553 66 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 66 D C 0.670 176.976 176.300 0.010 0.000 1.062 66 D CA -0.665 53.374 54.000 0.064 0.000 1.085 66 D CB 1.397 42.199 40.800 0.003 0.000 1.350 66 D HN -0.178 nan 8.370 nan 0.000 0.575 67 R N -0.225 120.157 120.500 -0.197 0.000 2.200 67 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 67 R C 1.387 177.605 176.300 -0.136 0.000 1.127 67 R CA 1.008 56.885 56.100 -0.372 0.000 0.989 67 R CB -0.866 29.103 30.300 -0.553 0.000 0.869 67 R HN 0.727 nan 8.270 nan 0.000 0.459 68 G N -0.114 108.635 108.800 -0.085 0.000 2.645 68 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.246 68 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.246 68 G C 0.630 175.481 174.900 -0.081 0.000 1.322 68 G CA 0.306 45.370 45.100 -0.059 0.000 0.898 68 G HN 0.308 nan 8.290 nan 0.000 0.573 69 T N -2.210 112.293 114.554 -0.085 0.000 3.015 69 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 69 T C 1.144 175.710 174.700 -0.223 0.000 1.057 69 T CA 0.819 62.847 62.100 -0.120 0.000 1.066 69 T CB 0.148 68.936 68.868 -0.134 0.000 0.959 69 T HN 0.750 nan 8.240 nan 0.000 0.488 70 R N 1.821 122.219 120.500 -0.170 0.000 2.537 70 R HA 0.520 4.860 4.340 -0.000 0.000 0.280 70 R C -0.127 176.078 176.300 -0.157 0.000 1.058 70 R CA -0.178 55.788 56.100 -0.223 0.000 1.057 70 R CB 0.421 30.757 30.300 0.059 0.000 0.973 70 R HN 0.185 nan 8.270 nan 0.000 0.438 71 R N 1.483 121.835 120.500 -0.247 0.000 2.740 71 R HA 0.410 4.750 4.340 -0.000 0.000 0.273 71 R C -1.213 175.194 176.300 0.179 0.000 0.998 71 R CA -1.021 55.044 56.100 -0.058 0.000 0.900 71 R CB 2.127 32.263 30.300 -0.274 0.000 1.223 71 R HN 0.287 nan 8.270 nan 0.000 0.466 72 V N 2.152 122.259 119.914 0.321 0.000 2.435 72 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 72 V C -0.167 176.179 176.094 0.421 0.000 1.030 72 V CA -0.763 61.775 62.300 0.396 0.000 0.881 72 V CB 2.022 34.053 31.823 0.347 0.000 0.983 72 V HN 0.400 nan 8.190 nan 0.000 0.445 73 V N 4.364 124.510 119.914 0.386 0.000 2.459 73 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 73 V C 0.328 176.686 176.094 0.441 0.000 1.029 73 V CA -0.384 62.109 62.300 0.322 0.000 0.874 73 V CB 2.156 33.966 31.823 -0.021 0.000 0.985 73 V HN 1.032 nan 8.190 nan 0.000 0.438 74 T N 1.690 116.532 114.554 0.481 0.000 2.940 74 T HA 0.852 5.202 4.350 -0.000 0.000 0.288 74 T C 0.147 175.095 174.700 0.413 0.000 1.033 74 T CA -0.298 62.042 62.100 0.400 0.000 1.033 74 T CB 2.004 71.053 68.868 0.302 0.000 1.079 74 T HN 0.878 nan 8.240 nan 0.000 0.496 75 G N -0.685 108.252 108.800 0.229 0.000 2.667 75 G HA2 0.553 4.513 3.960 -0.000 0.000 0.310 75 G HA3 0.553 4.513 3.960 -0.000 0.000 0.310 75 G C 0.860 175.436 174.900 -0.541 0.000 1.259 75 G CA -0.569 44.435 45.100 -0.158 0.000 1.019 75 G HN 1.026 nan 8.290 nan 0.000 0.496 76 G N -1.707 106.214 108.800 -1.465 0.000 2.598 76 G HA2 0.006 3.966 3.960 -0.000 0.000 0.215 76 G HA3 0.006 3.966 3.960 -0.000 0.000 0.215 76 G C 0.554 175.017 174.900 -0.728 0.000 1.131 76 G CA 0.651 45.058 45.100 -1.155 0.000 0.785 76 G HN 0.413 nan 8.290 nan 0.000 0.539 77 Y N -0.740 119.446 120.300 -0.189 0.000 2.641 77 Y HA 0.404 4.954 4.550 -0.000 0.000 0.248 77 Y C 1.660 177.543 175.900 -0.028 0.000 1.170 77 Y CA -0.620 57.456 58.100 -0.039 0.000 1.201 77 Y CB 0.802 39.292 38.460 0.050 0.000 1.232 77 Y HN 0.190 nan 8.280 nan 0.000 0.537 78 G N 0.214 109.042 108.800 0.047 0.000 2.144 78 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 78 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 78 G C -0.211 174.710 174.900 0.034 0.000 0.988 78 G CA -0.431 44.690 45.100 0.034 0.000 0.659 78 G HN 0.274 nan 8.290 nan 0.000 0.522 79 E N 0.694 120.934 120.200 0.067 0.000 2.502 79 E HA 0.371 4.721 4.350 -0.000 0.000 0.261 79 E C 0.662 177.212 176.600 -0.083 0.000 0.974 79 E CA 0.876 57.263 56.400 -0.022 0.000 0.936 79 E CB 0.312 30.106 29.700 0.158 0.000 0.926 79 E HN 0.630 nan 8.360 nan 0.000 0.459 80 Q N 1.932 121.567 119.800 -0.275 0.000 2.337 80 Q HA 0.476 4.815 4.340 -0.000 0.000 0.270 80 Q C -1.228 174.589 176.000 -0.306 0.000 1.043 80 Q CA -0.670 55.053 55.803 -0.134 0.000 0.794 80 Q CB 1.549 30.262 28.738 -0.042 0.000 1.281 80 Q HN 0.484 nan 8.270 nan 0.000 0.446 81 Y N 0.805 121.214 120.300 0.182 0.000 2.425 81 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 81 Y C -0.834 175.294 175.900 0.380 0.000 0.969 81 Y CA -0.902 57.332 58.100 0.223 0.000 1.052 81 Y CB 1.689 40.171 38.460 0.037 0.000 1.215 81 Y HN 0.627 nan 8.280 nan 0.000 0.451 82 W N 3.507 125.010 121.300 0.338 0.000 2.433 82 W HA 0.613 5.273 4.660 -0.000 0.000 0.315 82 W C -1.228 175.413 176.519 0.204 0.000 1.087 82 W CA -0.769 56.711 57.345 0.224 0.000 1.205 82 W CB 1.994 31.527 29.460 0.121 0.000 1.288 82 W HN 0.488 nan 8.180 nan 0.000 0.504 83 S N 7.625 123.007 115.700 -0.531 0.000 2.640 83 S HA 0.360 4.829 4.470 -0.000 0.000 0.320 83 S C -1.502 172.304 174.600 -1.324 0.000 1.097 83 S CA -1.610 56.025 58.200 -0.941 0.000 1.092 83 S CB 1.782 64.406 63.200 -0.960 0.000 0.988 83 S HN 0.457 nan 8.310 nan 0.000 0.470 84 P HA 0.158 nan 4.420 nan 0.000 0.245 84 P C -0.468 176.530 177.300 -0.504 0.000 1.212 84 P CA 0.496 63.041 63.100 -0.925 0.000 0.774 84 P CB -0.308 31.095 31.700 -0.495 0.000 0.999 85 D N -2.715 117.380 120.400 -0.507 0.000 3.100 85 D HA 0.014 4.654 4.640 -0.000 0.000 0.350 85 D C 0.120 176.240 176.300 -0.298 0.000 1.310 85 D CA -0.813 52.995 54.000 -0.319 0.000 0.741 85 D CB -1.558 39.098 40.800 -0.239 0.000 1.248 85 D HN 0.028 nan 8.370 nan 0.000 0.527 86 H N 1.443 120.203 119.070 -0.516 0.000 2.557 86 H HA -0.315 4.241 4.556 -0.000 0.000 0.319 86 H C -0.547 174.503 175.328 -0.463 0.000 1.102 86 H CA 1.520 57.218 56.048 -0.584 0.000 1.126 86 H CB -0.930 28.662 29.762 -0.283 0.000 1.498 86 H HN 0.591 nan 8.280 nan 0.000 0.411 87 Y N -4.346 115.642 120.300 -0.520 0.000 4.879 87 Y HA -0.349 4.201 4.550 -0.000 0.000 0.247 87 Y C 1.685 177.304 175.900 -0.469 0.000 0.985 87 Y CA 1.098 58.803 58.100 -0.657 0.000 2.000 87 Y CB -2.065 36.184 38.460 -0.352 0.000 1.519 87 Y HN 0.451 nan 8.280 nan 0.000 0.613 88 A N -0.212 122.456 122.820 -0.254 0.000 1.929 88 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 88 A C 1.397 178.871 177.584 -0.183 0.000 1.176 88 A CA 1.829 53.777 52.037 -0.149 0.000 0.628 88 A CB -0.191 18.745 19.000 -0.106 0.000 0.816 88 A HN 0.664 nan 8.150 nan 0.000 0.444 89 T N -4.334 110.030 114.554 -0.316 0.000 2.906 89 T HA 0.699 5.048 4.350 -0.000 0.000 0.295 89 T C -0.875 173.540 174.700 -0.475 0.000 1.075 89 T CA -0.649 61.300 62.100 -0.252 0.000 1.005 89 T CB 1.518 70.299 68.868 -0.145 0.000 1.136 89 T HN 0.054 nan 8.240 nan 0.000 0.498 90 F N 0.318 120.237 119.950 -0.050 0.000 2.565 90 F HA 0.543 5.070 4.527 -0.000 0.000 0.313 90 F C 0.227 176.073 175.800 0.077 0.000 1.091 90 F CA -0.915 57.075 58.000 -0.016 0.000 0.915 90 F CB 2.685 41.677 39.000 -0.013 0.000 1.208 90 F HN 0.512 nan 8.300 nan 0.000 0.453 91 Q N 1.506 121.532 119.800 0.377 0.000 2.309 91 Q HA 0.290 4.630 4.340 -0.000 0.000 0.264 91 Q C -1.030 175.213 176.000 0.405 0.000 1.008 91 Q CA -0.957 55.061 55.803 0.358 0.000 0.853 91 Q CB 2.674 31.642 28.738 0.384 0.000 1.314 91 Q HN 0.536 nan 8.270 nan 0.000 0.448 92 E N 2.508 122.889 120.200 0.302 0.000 2.223 92 E HA 0.166 4.515 4.350 -0.000 0.000 0.282 92 E C -0.807 175.845 176.600 0.086 0.000 1.046 92 E CA -0.282 56.231 56.400 0.189 0.000 0.857 92 E CB 0.608 30.404 29.700 0.160 0.000 1.055 92 E HN 0.447 nan 8.360 nan 0.000 0.409 93 I N 3.765 124.339 120.570 0.007 0.000 2.471 93 I HA -0.004 4.166 4.170 -0.000 0.000 0.286 93 I C 0.295 176.390 176.117 -0.036 0.000 1.079 93 I CA 0.047 61.346 61.300 -0.001 0.000 1.398 93 I CB 0.587 38.583 38.000 -0.007 0.000 1.403 93 I HN 0.425 nan 8.210 nan 0.000 0.530 94 D N 9.488 129.878 120.400 -0.017 0.000 2.443 94 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 94 D C -1.495 174.789 176.300 -0.027 0.000 1.097 94 D CA -2.397 51.592 54.000 -0.019 0.000 0.865 94 D CB 1.396 42.194 40.800 -0.004 0.000 1.034 94 D HN 0.241 nan 8.370 nan 0.000 0.511 95 P HA -0.095 nan 4.420 nan 0.000 0.228 95 P C 0.778 178.062 177.300 -0.025 0.000 1.151 95 P CA 0.530 63.611 63.100 -0.031 0.000 0.770 95 P CB 0.430 32.112 31.700 -0.030 0.000 0.786 96 R N -0.604 119.884 120.500 -0.020 0.000 2.240 96 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 96 R C 1.331 177.622 176.300 -0.016 0.000 1.011 96 R CA 0.531 56.621 56.100 -0.016 0.000 1.007 96 R CB -0.460 29.834 30.300 -0.011 0.000 0.911 96 R HN 0.371 nan 8.270 nan 0.000 0.468 97 c N 0.000 118.589 118.600 -0.019 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.317 56.329 -0.019 0.000 1.963 97 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568