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 1ncg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPINLP ENSRGPFPQE LVRIRSGRDK NLSLRYSVTG PGADQPPTGI DATA SEQUENCE FIINPISGQL SVTKPLDREL IARFHLRAHA VDINGNQVEN PIDIVINVI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.205 176.300 -0.158 0.000 2.045 1 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 1 D CB 0.000 nan 40.800 nan 0.000 0.688 2 W N 0.764 122.061 121.300 -0.005 0.000 2.251 2 W HA 0.440 5.100 4.660 0.000 0.000 0.327 2 W C 1.052 177.566 176.519 -0.007 0.000 1.361 2 W CA -0.570 56.772 57.345 -0.005 0.000 1.234 2 W CB 1.499 30.956 29.460 -0.005 0.000 1.212 2 W HN 0.445 nan 8.180 nan 0.000 0.557 3 V N 6.743 126.804 119.914 0.245 0.000 2.465 3 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 3 V C -0.079 176.091 176.094 0.127 0.000 1.045 3 V CA -1.169 61.213 62.300 0.136 0.000 0.938 3 V CB 0.854 32.730 31.823 0.088 0.000 0.986 3 V HN 0.555 nan 8.190 nan 0.000 0.467 4 I N 7.650 128.267 120.570 0.078 0.000 2.588 4 I HA 0.393 4.563 4.170 -0.000 0.000 0.283 4 I C -1.942 174.195 176.117 0.034 0.000 1.119 4 I CA -1.689 59.636 61.300 0.043 0.000 1.419 4 I CB 1.507 39.517 38.000 0.015 0.000 1.394 4 I HN 0.629 nan 8.210 nan 0.000 0.562 5 P HA 0.224 nan 4.420 nan 0.000 0.271 5 P C -2.481 174.822 177.300 0.006 0.000 1.218 5 P CA -0.642 62.468 63.100 0.017 0.000 0.780 5 P CB -0.043 31.659 31.700 0.004 0.000 0.901 6 P HA 0.139 nan 4.420 nan 0.000 0.269 6 P C -0.263 177.031 177.300 -0.010 0.000 1.209 6 P CA 0.286 63.384 63.100 -0.003 0.000 0.776 6 P CB 0.392 32.096 31.700 0.006 0.000 0.876 7 I N 2.346 122.902 120.570 -0.023 0.000 2.677 7 I HA 0.249 4.419 4.170 -0.000 0.000 0.305 7 I C 0.572 176.690 176.117 0.002 0.000 0.988 7 I CA -0.454 60.838 61.300 -0.014 0.000 1.260 7 I CB 0.807 38.793 38.000 -0.024 0.000 1.410 7 I HN 0.244 nan 8.210 nan 0.000 0.523 8 N N 6.138 124.847 118.700 0.015 0.000 2.399 8 N HA 0.500 5.240 4.740 -0.000 0.000 0.284 8 N C -1.355 174.181 175.510 0.044 0.000 1.025 8 N CA -0.459 52.608 53.050 0.029 0.000 0.885 8 N CB 2.448 40.949 38.487 0.022 0.000 1.339 8 N HN 0.335 nan 8.380 nan 0.000 0.487 9 L N 3.322 124.585 121.223 0.067 0.000 2.356 9 L HA 0.540 4.879 4.340 -0.000 0.000 0.277 9 L C -2.298 174.621 176.870 0.081 0.000 0.996 9 L CA -1.877 53.012 54.840 0.082 0.000 0.822 9 L CB 2.500 44.632 42.059 0.121 0.000 1.256 9 L HN 0.189 nan 8.230 nan 0.000 0.413 10 P HA 0.134 nan 4.420 nan 0.000 0.277 10 P C -0.739 176.606 177.300 0.076 0.000 1.240 10 P CA -0.469 62.668 63.100 0.062 0.000 0.798 10 P CB 0.925 32.653 31.700 0.046 0.000 0.979 11 E N 1.601 121.844 120.200 0.071 0.000 2.435 11 E HA 0.024 4.373 4.350 -0.000 0.000 0.254 11 E C 0.052 176.693 176.600 0.069 0.000 1.289 11 E CA -0.633 55.810 56.400 0.072 0.000 0.983 11 E CB -0.361 29.375 29.700 0.060 0.000 1.010 11 E HN 0.296 nan 8.360 nan 0.000 0.509 12 N N -0.601 118.139 118.700 0.066 0.000 2.696 12 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 12 N C -0.675 174.898 175.510 0.105 0.000 1.090 12 N CA 1.233 54.326 53.050 0.073 0.000 0.716 12 N CB -1.727 36.791 38.487 0.051 0.000 1.020 12 N HN 0.532 nan 8.380 nan 0.000 0.548 13 S N -0.458 115.336 115.700 0.156 0.000 2.549 13 S HA 0.180 4.650 4.470 -0.000 0.000 0.283 13 S C 1.325 176.068 174.600 0.238 0.000 1.320 13 S CA -0.185 58.120 58.200 0.175 0.000 1.058 13 S CB 0.760 64.097 63.200 0.227 0.000 0.882 13 S HN 0.285 nan 8.310 nan 0.000 0.498 14 R N 3.056 123.592 120.500 0.059 0.000 2.320 14 R HA 0.198 4.538 4.340 -0.000 0.000 0.211 14 R C 1.651 177.799 176.300 -0.253 0.000 0.931 14 R CA 0.481 56.592 56.100 0.019 0.000 1.071 14 R CB -0.565 29.727 30.300 -0.014 0.000 1.025 14 R HN 0.992 nan 8.270 nan 0.000 0.495 15 G N 1.984 110.364 108.800 -0.700 0.000 2.574 15 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.286 15 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.286 15 G C -1.971 172.584 174.900 -0.575 0.000 1.212 15 G CA -0.313 43.957 45.100 -1.384 0.000 0.979 15 G HN 0.241 nan 8.290 nan 0.000 0.557 16 P HA 0.373 nan 4.420 nan 0.000 0.269 16 P C -0.737 176.189 177.300 -0.623 0.000 1.205 16 P CA 0.502 63.351 63.100 -0.418 0.000 0.780 16 P CB 0.109 31.698 31.700 -0.186 0.000 0.858 17 F N 0.119 120.047 119.950 -0.036 0.000 2.532 17 F HA 0.402 4.929 4.527 -0.000 0.000 0.321 17 F C -1.539 174.237 175.800 -0.041 0.000 1.089 17 F CA -2.216 55.756 58.000 -0.048 0.000 0.926 17 F CB -0.111 38.853 39.000 -0.061 0.000 1.168 17 F HN 0.158 nan 8.300 nan 0.000 0.459 18 P HA 0.082 nan 4.420 nan 0.000 0.266 18 P C -1.289 176.053 177.300 0.070 0.000 1.195 18 P CA -0.383 62.797 63.100 0.134 0.000 0.768 18 P CB 0.504 32.238 31.700 0.058 0.000 0.838 19 Q N 1.483 121.347 119.800 0.108 0.000 2.381 19 Q HA 0.150 4.490 4.340 -0.000 0.000 0.263 19 Q C -0.446 175.569 176.000 0.024 0.000 1.030 19 Q CA -0.573 55.226 55.803 -0.007 0.000 0.772 19 Q CB 0.760 29.460 28.738 -0.064 0.000 1.232 19 Q HN 0.411 nan 8.270 nan 0.000 0.476 20 E N 4.295 124.495 120.200 0.001 0.000 2.493 20 E HA -0.059 4.291 4.350 -0.000 0.000 0.255 20 E C -0.170 176.439 176.600 0.016 0.000 0.999 20 E CA 0.203 56.608 56.400 0.010 0.000 0.934 20 E CB 0.549 30.245 29.700 -0.006 0.000 0.940 20 E HN 0.767 nan 8.360 nan 0.000 0.473 21 L N 4.050 125.294 121.223 0.035 0.000 2.416 21 L HA 0.331 4.671 4.340 -0.000 0.000 0.188 21 L C 0.401 177.279 176.870 0.013 0.000 1.145 21 L CA 0.052 54.916 54.840 0.040 0.000 0.826 21 L CB 0.379 42.488 42.059 0.084 0.000 1.064 21 L HN 0.381 nan 8.230 nan 0.000 0.490 22 V N -0.177 119.739 119.914 0.004 0.000 3.077 22 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 22 V C -1.194 174.876 176.094 -0.039 0.000 1.276 22 V CA -0.743 61.545 62.300 -0.019 0.000 0.993 22 V CB 2.556 34.364 31.823 -0.024 0.000 1.076 22 V HN 0.277 nan 8.190 nan 0.000 0.434 23 R N 4.173 124.641 120.500 -0.053 0.000 2.298 23 R HA 0.587 4.927 4.340 -0.000 0.000 0.310 23 R C -1.229 175.000 176.300 -0.119 0.000 1.068 23 R CA -0.254 55.795 56.100 -0.086 0.000 0.957 23 R CB 0.731 30.986 30.300 -0.076 0.000 1.003 23 R HN 0.643 nan 8.270 nan 0.000 0.454 24 I N 6.088 126.547 120.570 -0.186 0.000 2.460 24 I HA 0.283 4.452 4.170 -0.000 0.000 0.277 24 I C -0.214 175.657 176.117 -0.409 0.000 1.057 24 I CA -0.197 60.976 61.300 -0.213 0.000 1.179 24 I CB 0.917 38.819 38.000 -0.164 0.000 1.329 24 I HN 0.617 nan 8.210 nan 0.000 0.478 25 R N 2.778 123.098 120.500 -0.300 0.000 2.912 25 R HA 0.823 5.163 4.340 -0.000 0.000 0.262 25 R C -0.769 175.518 176.300 -0.022 0.000 1.057 25 R CA -0.875 55.030 56.100 -0.326 0.000 0.981 25 R CB 1.652 31.837 30.300 -0.191 0.000 1.201 25 R HN 0.284 nan 8.270 nan 0.000 0.484 26 S N -0.224 115.587 115.700 0.185 0.000 2.433 26 S HA 0.297 4.766 4.470 -0.000 0.000 0.310 26 S C 1.155 175.829 174.600 0.123 0.000 1.097 26 S CA -0.226 58.072 58.200 0.164 0.000 1.103 26 S CB 1.097 64.427 63.200 0.216 0.000 0.992 26 S HN 0.791 nan 8.310 nan 0.000 0.469 27 G N 4.846 113.688 108.800 0.070 0.000 2.550 27 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.222 27 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.222 27 G C 1.413 176.346 174.900 0.056 0.000 1.113 27 G CA 1.280 46.411 45.100 0.051 0.000 0.748 27 G HN 0.882 nan 8.290 nan 0.000 0.585 28 R N 0.912 121.449 120.500 0.061 0.000 2.285 28 R HA -0.022 4.317 4.340 -0.000 0.000 0.213 28 R C 1.724 178.053 176.300 0.048 0.000 1.068 28 R CA 1.543 57.672 56.100 0.048 0.000 1.004 28 R CB -0.439 29.885 30.300 0.040 0.000 0.873 28 R HN 0.408 nan 8.270 nan 0.000 0.467 29 D N 2.793 123.239 120.400 0.077 0.000 2.309 29 D HA -0.223 4.417 4.640 -0.000 0.000 0.212 29 D C 1.357 177.688 176.300 0.052 0.000 0.968 29 D CA 1.413 55.454 54.000 0.068 0.000 0.882 29 D CB -0.022 40.868 40.800 0.151 0.000 0.918 29 D HN 0.645 nan 8.370 nan 0.000 0.503 30 K N 0.734 121.164 120.400 0.050 0.000 2.148 30 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 30 K C 1.021 177.636 176.600 0.024 0.000 1.050 30 K CA 1.225 57.534 56.287 0.036 0.000 0.942 30 K CB -0.459 32.059 32.500 0.031 0.000 0.724 30 K HN 0.204 nan 8.250 nan 0.000 0.446 31 N N 0.886 119.599 118.700 0.021 0.000 2.416 31 N HA 0.151 4.891 4.740 -0.000 0.000 0.267 31 N C -0.942 174.574 175.510 0.010 0.000 1.294 31 N CA -0.424 52.634 53.050 0.014 0.000 0.891 31 N CB 0.776 39.271 38.487 0.014 0.000 1.238 31 N HN 0.174 nan 8.380 nan 0.000 0.508 32 L N 0.170 121.398 121.223 0.008 0.000 2.949 32 L HA 0.220 4.560 4.340 -0.000 0.000 0.258 32 L C -0.904 175.958 176.870 -0.014 0.000 0.941 32 L CA -0.181 54.658 54.840 -0.003 0.000 1.053 32 L CB 1.600 43.658 42.059 -0.002 0.000 1.550 32 L HN 0.099 nan 8.230 nan 0.000 0.493 33 S N 5.562 121.251 115.700 -0.019 0.000 2.629 33 S HA 0.434 4.904 4.470 -0.000 0.000 0.302 33 S C -0.220 174.338 174.600 -0.070 0.000 1.244 33 S CA 0.129 58.310 58.200 -0.032 0.000 1.098 33 S CB -0.430 62.755 63.200 -0.025 0.000 0.858 33 S HN 0.566 nan 8.310 nan 0.000 0.502 34 L N 3.968 125.120 121.223 -0.118 0.000 2.319 34 L HA 0.677 5.017 4.340 -0.000 0.000 0.267 34 L C 0.190 176.852 176.870 -0.346 0.000 1.011 34 L CA -1.170 53.518 54.840 -0.252 0.000 0.818 34 L CB 2.185 44.026 42.059 -0.363 0.000 1.316 34 L HN 0.506 nan 8.230 nan 0.000 0.432 35 R N 0.750 121.011 120.500 -0.399 0.000 2.513 35 R HA 0.546 4.886 4.340 -0.000 0.000 0.301 35 R C -1.710 174.361 176.300 -0.383 0.000 0.968 35 R CA -0.562 55.359 56.100 -0.297 0.000 0.872 35 R CB 1.236 31.462 30.300 -0.124 0.000 1.177 35 R HN 0.411 nan 8.270 nan 0.000 0.444 36 Y N 1.350 121.675 120.300 0.042 0.000 2.387 36 Y HA 0.662 5.213 4.550 0.001 0.000 0.336 36 Y C 0.800 176.738 175.900 0.063 0.000 1.067 36 Y CA -0.301 57.834 58.100 0.058 0.000 1.114 36 Y CB 2.506 40.995 38.460 0.049 0.000 1.208 36 Y HN 0.919 nan 8.280 nan 0.000 0.458 37 S N 0.764 116.621 115.700 0.261 0.000 2.618 37 S HA 0.906 5.376 4.470 -0.000 0.000 0.277 37 S C -1.198 173.549 174.600 0.246 0.000 1.138 37 S CA -0.961 57.349 58.200 0.183 0.000 0.844 37 S CB 1.503 64.755 63.200 0.087 0.000 1.127 37 S HN 0.659 nan 8.310 nan 0.000 0.474 38 V N -1.025 119.004 119.914 0.191 0.000 2.876 38 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 38 V C -0.293 175.907 176.094 0.177 0.000 1.085 38 V CA -0.435 61.986 62.300 0.202 0.000 0.945 38 V CB 1.043 32.945 31.823 0.132 0.000 1.017 38 V HN 1.336 nan 8.190 nan 0.000 0.428 39 T N -0.801 113.881 114.554 0.213 0.000 2.883 39 T HA 0.990 5.340 4.350 -0.000 0.000 0.296 39 T C 0.094 174.887 174.700 0.155 0.000 1.117 39 T CA -0.215 61.987 62.100 0.169 0.000 1.006 39 T CB 1.429 70.418 68.868 0.201 0.000 1.191 39 T HN 2.733 nan 8.240 nan 0.000 0.508 40 G N 0.963 109.842 108.800 0.132 0.000 2.423 40 G HA2 0.228 4.188 3.960 -0.000 0.000 0.684 40 G HA3 0.228 4.188 3.960 -0.000 0.000 0.684 40 G C -3.454 171.539 174.900 0.155 0.000 1.309 40 G CA -1.095 44.086 45.100 0.134 0.000 0.950 40 G HN 0.782 nan 8.290 nan 0.000 0.587 41 P HA 0.386 nan 4.420 nan 0.000 0.266 41 P C 1.042 178.555 177.300 0.354 0.000 1.215 41 P CA 2.175 65.393 63.100 0.198 0.000 0.763 41 P CB 0.784 32.572 31.700 0.146 0.000 0.806 42 G N 2.400 111.418 108.800 0.362 0.000 2.218 42 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 42 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 42 G C 0.633 175.717 174.900 0.307 0.000 0.994 42 G CA 0.369 45.753 45.100 0.474 0.000 0.637 42 G HN 0.683 nan 8.290 nan 0.000 0.505 43 A N 0.478 123.436 122.820 0.229 0.000 1.976 43 A HA 0.573 4.893 4.320 -0.000 0.000 0.199 43 A C 1.393 179.045 177.584 0.113 0.000 2.152 43 A CA 1.546 53.684 52.037 0.168 0.000 1.086 43 A CB 0.020 19.116 19.000 0.160 0.000 1.181 43 A HN 0.740 nan 8.150 nan 0.000 0.642 44 D N -0.287 120.174 120.400 0.102 0.000 2.479 44 D HA 0.242 4.882 4.640 -0.000 0.000 0.218 44 D C 0.037 176.377 176.300 0.067 0.000 1.177 44 D CA 0.058 54.101 54.000 0.070 0.000 0.830 44 D CB 0.103 40.935 40.800 0.053 0.000 1.014 44 D HN 0.451 nan 8.370 nan 0.000 0.503 45 Q N 0.101 119.953 119.800 0.086 0.000 2.416 45 Q HA 0.453 4.793 4.340 -0.000 0.000 0.281 45 Q C -2.871 173.184 176.000 0.091 0.000 1.067 45 Q CA -2.271 53.578 55.803 0.077 0.000 0.809 45 Q CB 2.795 31.579 28.738 0.078 0.000 1.418 45 Q HN -0.137 nan 8.270 nan 0.000 0.411 46 P HA -0.022 nan 4.420 nan 0.000 0.262 46 P C -2.419 174.941 177.300 0.099 0.000 1.182 46 P CA -0.432 62.712 63.100 0.074 0.000 0.761 46 P CB -0.084 31.645 31.700 0.048 0.000 0.795 47 P HA 0.102 nan 4.420 nan 0.000 0.286 47 P C -0.376 177.006 177.300 0.136 0.000 1.269 47 P CA -0.001 63.175 63.100 0.127 0.000 0.787 47 P CB 0.708 32.499 31.700 0.152 0.000 0.920 48 T N 1.962 116.565 114.554 0.081 0.000 2.897 48 T HA 0.415 4.765 4.350 -0.000 0.000 0.294 48 T C 1.279 176.000 174.700 0.035 0.000 1.004 48 T CA 1.306 63.445 62.100 0.066 0.000 1.106 48 T CB -0.098 68.797 68.868 0.045 0.000 0.949 48 T HN 0.744 nan 8.240 nan 0.000 0.520 49 G N 3.171 111.992 108.800 0.034 0.000 2.153 49 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 49 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 49 G C 0.820 175.664 174.900 -0.093 0.000 0.994 49 G CA 0.536 45.629 45.100 -0.012 0.000 0.698 49 G HN 0.767 nan 8.290 nan 0.000 0.521 50 I N -1.226 119.269 120.570 -0.125 0.000 2.876 50 I HA 0.488 4.658 4.170 -0.000 0.000 0.264 50 I C 0.246 175.887 176.117 -0.794 0.000 1.204 50 I CA 0.343 61.393 61.300 -0.416 0.000 1.485 50 I CB 0.041 37.811 38.000 -0.383 0.000 1.103 50 I HN 0.091 nan 8.210 nan 0.000 0.446 51 F N 1.671 121.537 119.950 -0.140 0.000 2.547 51 F HA 0.540 5.066 4.527 -0.001 0.000 0.316 51 F C -0.200 175.573 175.800 -0.045 0.000 1.121 51 F CA -1.050 56.883 58.000 -0.112 0.000 0.911 51 F CB 1.510 40.422 39.000 -0.145 0.000 1.179 51 F HN -0.186 nan 8.300 nan 0.000 0.443 52 I N 1.214 121.851 120.570 0.111 0.000 2.892 52 I HA 0.750 4.919 4.170 -0.000 0.000 0.306 52 I C -1.523 174.650 176.117 0.094 0.000 1.078 52 I CA -1.055 60.295 61.300 0.085 0.000 1.032 52 I CB 2.804 40.829 38.000 0.042 0.000 1.229 52 I HN 0.621 nan 8.210 nan 0.000 0.435 53 I N 3.150 123.772 120.570 0.086 0.000 2.499 53 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 53 I C -0.668 175.499 176.117 0.084 0.000 1.048 53 I CA -0.481 60.867 61.300 0.079 0.000 1.062 53 I CB 1.560 39.616 38.000 0.092 0.000 1.238 53 I HN 0.729 nan 8.210 nan 0.000 0.426 54 N N 8.496 127.237 118.700 0.069 0.000 2.468 54 N HA 0.127 4.867 4.740 -0.000 0.000 0.265 54 N C -1.983 173.603 175.510 0.127 0.000 1.199 54 N CA -1.080 52.016 53.050 0.076 0.000 0.928 54 N CB 1.714 40.235 38.487 0.056 0.000 1.059 54 N HN 0.379 nan 8.380 nan 0.000 0.467 55 P HA -0.159 nan 4.420 nan 0.000 0.216 55 P C 1.398 178.807 177.300 0.183 0.000 1.150 55 P CA 1.024 64.209 63.100 0.142 0.000 0.843 55 P CB 0.168 31.912 31.700 0.073 0.000 0.787 56 I N -2.623 118.039 120.570 0.155 0.000 3.081 56 I HA 0.034 4.204 4.170 -0.000 0.000 0.274 56 I C 1.575 177.832 176.117 0.233 0.000 1.178 56 I CA 1.602 62.998 61.300 0.159 0.000 1.460 56 I CB -1.140 36.907 38.000 0.079 0.000 1.137 56 I HN -0.075 nan 8.210 nan 0.000 0.443 57 S N 1.160 116.958 115.700 0.162 0.000 2.439 57 S HA 0.247 4.716 4.470 -0.000 0.000 0.224 57 S C 1.876 176.472 174.600 -0.006 0.000 1.029 57 S CA 0.707 58.961 58.200 0.091 0.000 0.946 57 S CB -0.468 62.756 63.200 0.040 0.000 0.797 57 S HN 0.921 nan 8.310 nan 0.000 0.504 58 G N 0.561 109.345 108.800 -0.027 0.000 2.143 58 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 58 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 58 G C -0.085 174.708 174.900 -0.179 0.000 0.981 58 G CA 0.212 45.097 45.100 -0.358 0.000 0.665 58 G HN 0.689 nan 8.290 nan 0.000 0.528 59 Q N 0.003 119.764 119.800 -0.065 0.000 2.281 59 Q HA 0.609 4.949 4.340 -0.000 0.000 0.267 59 Q C 0.183 176.179 176.000 -0.007 0.000 1.053 59 Q CA -0.329 55.453 55.803 -0.035 0.000 0.905 59 Q CB 0.707 29.440 28.738 -0.009 0.000 1.195 59 Q HN 0.582 nan 8.270 nan 0.000 0.398 60 L N 3.338 124.559 121.223 -0.004 0.000 2.312 60 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 60 L C -0.920 175.991 176.870 0.069 0.000 1.070 60 L CA 0.444 55.309 54.840 0.041 0.000 0.805 60 L CB 1.516 43.595 42.059 0.033 0.000 1.174 60 L HN 0.637 nan 8.230 nan 0.000 0.434 61 S N 3.015 118.772 115.700 0.095 0.000 2.599 61 S HA 0.658 5.128 4.470 -0.000 0.000 0.287 61 S C -1.196 173.437 174.600 0.055 0.000 1.105 61 S CA -0.612 57.635 58.200 0.078 0.000 0.899 61 S CB 2.066 65.294 63.200 0.046 0.000 1.100 61 S HN 0.582 nan 8.310 nan 0.000 0.482 62 V N 2.184 122.087 119.914 -0.017 0.000 2.547 62 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 62 V C 1.055 177.062 176.094 -0.145 0.000 1.040 62 V CA -0.078 62.036 62.300 -0.311 0.000 0.913 62 V CB 1.624 33.272 31.823 -0.292 0.000 0.992 62 V HN 1.148 nan 8.190 nan 0.000 0.449 63 T N 2.356 116.714 114.554 -0.327 0.000 3.044 63 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 63 T C 0.305 174.710 174.700 -0.491 0.000 1.081 63 T CA 0.541 62.506 62.100 -0.224 0.000 1.040 63 T CB -0.155 68.593 68.868 -0.201 0.000 0.962 63 T HN 0.833 nan 8.240 nan 0.000 0.506 64 K N -0.232 119.640 120.400 -0.880 0.000 2.617 64 K HA 0.610 4.930 4.320 -0.000 0.000 0.293 64 K C -3.451 172.432 176.600 -1.195 0.000 1.034 64 K CA -2.093 53.369 56.287 -1.375 0.000 0.884 64 K CB 0.366 32.481 32.500 -0.641 0.000 1.541 64 K HN -0.247 nan 8.250 nan 0.000 0.409 65 P HA 0.156 nan 4.420 nan 0.000 0.275 65 P C -0.618 176.592 177.300 -0.151 0.000 1.228 65 P CA -0.355 62.599 63.100 -0.242 0.000 0.786 65 P CB 0.687 32.362 31.700 -0.042 0.000 0.927 66 L N 1.433 122.635 121.223 -0.034 0.000 2.416 66 L HA 0.531 4.870 4.340 -0.000 0.000 0.263 66 L C 0.660 177.563 176.870 0.054 0.000 1.065 66 L CA -0.334 54.524 54.840 0.030 0.000 0.798 66 L CB 0.607 42.726 42.059 0.100 0.000 1.267 66 L HN 0.328 nan 8.230 nan 0.000 0.467 67 D N -0.501 119.949 120.400 0.083 0.000 2.479 67 D HA 0.158 4.797 4.640 -0.000 0.000 0.246 67 D C 0.523 176.862 176.300 0.065 0.000 1.336 67 D CA -0.512 53.522 54.000 0.057 0.000 0.967 67 D CB 1.409 42.232 40.800 0.039 0.000 1.275 67 D HN 0.545 nan 8.370 nan 0.000 0.577 68 R N 2.254 122.788 120.500 0.057 0.000 2.148 68 R HA -0.054 4.285 4.340 -0.000 0.000 0.227 68 R C 0.559 176.874 176.300 0.024 0.000 1.103 68 R CA 1.005 57.134 56.100 0.048 0.000 0.983 68 R CB 0.017 30.343 30.300 0.044 0.000 0.874 68 R HN 0.130 nan 8.270 nan 0.000 0.451 69 E N 0.804 121.016 120.200 0.021 0.000 2.418 69 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 69 E C 1.524 178.126 176.600 0.004 0.000 1.026 69 E CA 0.711 57.117 56.400 0.011 0.000 0.862 69 E CB 0.128 29.835 29.700 0.011 0.000 0.799 69 E HN 0.386 nan 8.360 nan 0.000 0.518 70 L N -0.909 120.318 121.223 0.007 0.000 2.435 70 L HA 0.301 4.641 4.340 -0.000 0.000 0.195 70 L C 0.397 177.250 176.870 -0.028 0.000 1.072 70 L CA 0.270 55.109 54.840 -0.002 0.000 0.833 70 L CB 0.505 42.571 42.059 0.012 0.000 1.081 70 L HN -0.038 nan 8.230 nan 0.000 0.485 71 I N -0.543 120.008 120.570 -0.032 0.000 2.500 71 I HA 0.276 4.445 4.170 -0.000 0.000 0.286 71 I C 0.399 176.452 176.117 -0.105 0.000 1.063 71 I CA -0.224 60.989 61.300 -0.146 0.000 1.062 71 I CB 2.058 39.876 38.000 -0.304 0.000 1.223 71 I HN -0.070 nan 8.210 nan 0.000 0.435 72 A N 5.354 128.106 122.820 -0.112 0.000 2.147 72 A HA 0.307 4.627 4.320 -0.000 0.000 0.211 72 A C 0.930 178.475 177.584 -0.065 0.000 1.160 72 A CA 0.661 52.669 52.037 -0.047 0.000 0.781 72 A CB 0.187 19.170 19.000 -0.028 0.000 0.842 72 A HN 0.673 nan 8.150 nan 0.000 0.475 73 R N -1.813 118.567 120.500 -0.200 0.000 2.626 73 R HA 0.606 4.946 4.340 -0.000 0.000 0.274 73 R C -2.066 173.950 176.300 -0.474 0.000 1.031 73 R CA -0.416 55.538 56.100 -0.242 0.000 0.898 73 R CB 1.075 31.238 30.300 -0.228 0.000 1.222 73 R HN 0.115 nan 8.270 nan 0.000 0.455 74 F N 1.642 121.388 119.950 -0.341 0.000 2.532 74 F HA 0.463 4.989 4.527 -0.001 0.000 0.321 74 F C -0.396 175.110 175.800 -0.491 0.000 1.089 74 F CA -0.505 57.326 58.000 -0.281 0.000 0.926 74 F CB 2.182 41.051 39.000 -0.217 0.000 1.168 74 F HN 0.521 nan 8.300 nan 0.000 0.459 75 H N 3.109 122.236 119.070 0.095 0.000 2.906 75 H HA 0.625 5.181 4.556 0.001 0.000 0.324 75 H C -0.940 174.409 175.328 0.035 0.000 0.973 75 H CA -0.511 55.555 56.048 0.030 0.000 1.321 75 H CB 1.180 30.950 29.762 0.013 0.000 1.535 75 H HN 0.365 nan 8.280 nan 0.000 0.518 76 L N 1.997 123.271 121.223 0.084 0.000 2.279 76 L HA 0.704 5.043 4.340 -0.000 0.000 0.262 76 L C -0.067 176.826 176.870 0.039 0.000 1.019 76 L CA -1.265 53.608 54.840 0.055 0.000 0.823 76 L CB 1.755 43.795 42.059 -0.031 0.000 1.358 76 L HN 0.405 nan 8.230 nan 0.000 0.432 77 R N 0.635 121.164 120.500 0.048 0.000 2.575 77 R HA 0.721 5.061 4.340 -0.000 0.000 0.293 77 R C -1.112 175.159 176.300 -0.048 0.000 0.983 77 R CA -0.693 55.382 56.100 -0.043 0.000 0.887 77 R CB 2.241 32.489 30.300 -0.086 0.000 1.184 77 R HN 0.757 nan 8.270 nan 0.000 0.445 78 A N 2.351 125.104 122.820 -0.110 0.000 2.295 78 A HA 0.698 5.017 4.320 -0.000 0.000 0.318 78 A C -0.976 176.516 177.584 -0.152 0.000 1.134 78 A CA -0.443 51.598 52.037 0.007 0.000 0.827 78 A CB 0.644 19.655 19.000 0.018 0.000 1.136 78 A HN 0.779 nan 8.150 nan 0.000 0.493 79 H N -0.861 118.288 119.070 0.130 0.000 2.895 79 H HA 0.725 5.280 4.556 -0.000 0.000 0.373 79 H C -0.382 175.030 175.328 0.140 0.000 1.174 79 H CA 0.257 56.370 56.048 0.108 0.000 1.144 79 H CB 2.102 31.903 29.762 0.066 0.000 1.793 79 H HN 0.920 nan 8.280 nan 0.000 0.551 80 A N 1.945 124.875 122.820 0.183 0.000 2.381 80 A HA 0.667 4.987 4.320 -0.000 0.000 0.299 80 A C -1.306 176.263 177.584 -0.024 0.000 1.049 80 A CA -0.582 51.454 52.037 -0.001 0.000 0.715 80 A CB 1.064 20.083 19.000 0.032 0.000 1.222 80 A HN 0.437 nan 8.150 nan 0.000 0.428 81 V N 2.723 122.579 119.914 -0.097 0.000 2.876 81 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 81 V C -0.654 175.388 176.094 -0.086 0.000 1.085 81 V CA -0.500 61.764 62.300 -0.060 0.000 0.945 81 V CB 2.289 34.091 31.823 -0.035 0.000 1.017 81 V HN 1.140 nan 8.190 nan 0.000 0.428 82 D N 2.502 122.870 120.400 -0.053 0.000 2.447 82 D HA 0.123 4.763 4.640 -0.000 0.000 0.265 82 D C 1.364 177.639 176.300 -0.042 0.000 1.250 82 D CA -0.345 53.626 54.000 -0.049 0.000 1.046 82 D CB 0.629 41.411 40.800 -0.030 0.000 1.095 82 D HN 0.413 nan 8.370 nan 0.000 0.555 83 I N -0.709 119.841 120.570 -0.033 0.000 2.502 83 I HA -0.275 3.895 4.170 -0.000 0.000 0.258 83 I C 0.594 176.699 176.117 -0.020 0.000 1.172 83 I CA 1.189 62.474 61.300 -0.026 0.000 1.430 83 I CB -0.285 37.704 38.000 -0.019 0.000 1.086 83 I HN 0.318 nan 8.210 nan 0.000 0.440 84 N N -0.119 118.570 118.700 -0.018 0.000 2.203 84 N HA 0.214 4.954 4.740 -0.000 0.000 0.207 84 N C 0.876 176.377 175.510 -0.015 0.000 1.130 84 N CA 0.590 53.631 53.050 -0.014 0.000 0.861 84 N CB 1.122 39.603 38.487 -0.010 0.000 1.005 84 N HN 0.355 nan 8.380 nan 0.000 0.507 85 G N 0.525 109.313 108.800 -0.020 0.000 2.176 85 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 85 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 85 G C -0.332 174.560 174.900 -0.014 0.000 0.979 85 G CA -0.470 44.618 45.100 -0.020 0.000 0.641 85 G HN 0.316 nan 8.290 nan 0.000 0.530 86 N N 1.085 119.778 118.700 -0.011 0.000 2.497 86 N HA 0.178 4.918 4.740 -0.000 0.000 0.268 86 N C 0.331 175.842 175.510 0.002 0.000 1.171 86 N CA 0.194 53.242 53.050 -0.003 0.000 0.948 86 N CB 0.568 39.054 38.487 -0.002 0.000 1.069 86 N HN 0.493 nan 8.380 nan 0.000 0.460 87 Q N 1.191 121.001 119.800 0.017 0.000 2.297 87 Q HA 0.058 4.398 4.340 -0.000 0.000 0.267 87 Q C 1.310 177.325 176.000 0.025 0.000 1.006 87 Q CA -0.260 55.564 55.803 0.035 0.000 0.896 87 Q CB 0.967 29.747 28.738 0.070 0.000 1.186 87 Q HN 0.542 nan 8.270 nan 0.000 0.392 88 V N 0.345 120.270 119.914 0.018 0.000 3.306 88 V HA 0.049 4.169 4.120 -0.000 0.000 0.264 88 V C 0.313 176.423 176.094 0.027 0.000 1.149 88 V CA 0.942 63.251 62.300 0.015 0.000 1.143 88 V CB -0.828 30.996 31.823 0.002 0.000 0.767 88 V HN 0.848 nan 8.190 nan 0.000 0.476 89 E N -0.579 119.643 120.200 0.037 0.000 2.422 89 E HA 0.284 4.633 4.350 -0.000 0.000 0.280 89 E C -1.441 175.182 176.600 0.037 0.000 1.091 89 E CA -0.980 55.442 56.400 0.037 0.000 0.849 89 E CB 0.318 30.044 29.700 0.043 0.000 1.353 89 E HN 0.250 nan 8.360 nan 0.000 0.449 90 N N 1.600 120.315 118.700 0.026 0.000 2.395 90 N HA 0.125 4.865 4.740 -0.000 0.000 0.246 90 N C -2.109 173.390 175.510 -0.018 0.000 1.246 90 N CA -0.604 52.453 53.050 0.011 0.000 0.879 90 N CB 0.300 38.790 38.487 0.005 0.000 1.098 90 N HN 0.338 nan 8.380 nan 0.000 0.444 91 P HA 0.082 nan 4.420 nan 0.000 0.275 91 P C -0.800 176.420 177.300 -0.133 0.000 1.228 91 P CA -0.179 62.786 63.100 -0.225 0.000 0.786 91 P CB 0.781 32.180 31.700 -0.502 0.000 0.927 92 I N 2.404 122.904 120.570 -0.118 0.000 2.331 92 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 92 I C 0.148 176.230 176.117 -0.060 0.000 0.998 92 I CA -0.428 60.839 61.300 -0.054 0.000 1.267 92 I CB 0.334 38.321 38.000 -0.022 0.000 1.386 92 I HN 0.223 nan 8.210 nan 0.000 0.476 93 D N 8.135 128.518 120.400 -0.027 0.000 2.345 93 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 93 D C -0.415 175.885 176.300 -0.000 0.000 1.108 93 D CA 0.363 54.359 54.000 -0.007 0.000 0.894 93 D CB 1.379 42.187 40.800 0.014 0.000 1.203 93 D HN 0.347 nan 8.370 nan 0.000 0.430 94 I N 1.588 122.158 120.570 -0.000 0.000 2.466 94 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 94 I C -0.489 175.612 176.117 -0.026 0.000 1.026 94 I CA -0.908 60.373 61.300 -0.031 0.000 1.078 94 I CB 2.160 40.112 38.000 -0.079 0.000 1.249 94 I HN -0.074 nan 8.210 nan 0.000 0.429 95 V N 7.123 127.020 119.914 -0.029 0.000 2.417 95 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 95 V C -0.094 175.937 176.094 -0.105 0.000 1.024 95 V CA -0.440 61.823 62.300 -0.062 0.000 0.861 95 V CB 1.942 33.779 31.823 0.022 0.000 0.985 95 V HN 0.474 nan 8.190 nan 0.000 0.436 96 I N 4.742 125.223 120.570 -0.148 0.000 2.410 96 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 96 I C -0.509 175.610 176.117 0.003 0.000 1.009 96 I CA -0.524 60.726 61.300 -0.084 0.000 1.111 96 I CB 1.613 39.492 38.000 -0.202 0.000 1.262 96 I HN 0.528 nan 8.210 nan 0.000 0.443 97 N N 5.581 124.291 118.700 0.017 0.000 2.430 97 N HA 0.379 5.119 4.740 -0.000 0.000 0.292 97 N C -0.641 174.922 175.510 0.087 0.000 1.051 97 N CA -0.439 52.632 53.050 0.035 0.000 0.917 97 N CB 2.911 41.407 38.487 0.015 0.000 1.164 97 N HN 0.214 nan 8.380 nan 0.000 0.484 98 V N 3.907 123.888 119.914 0.111 0.000 2.364 98 V HA 0.393 4.512 4.120 -0.000 0.000 0.272 98 V C 0.761 176.900 176.094 0.074 0.000 1.036 98 V CA -0.614 61.762 62.300 0.127 0.000 0.880 98 V CB 0.180 32.107 31.823 0.174 0.000 0.991 98 V HN 0.509 nan 8.190 nan 0.000 0.460 99 I N 0.000 120.609 120.570 0.064 0.000 2.984 99 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 99 I CA 0.000 61.327 61.300 0.045 0.000 1.566 99 I CB 0.000 38.022 38.000 0.037 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494