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 2pnh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTNRLVLSGT VCRAPLRKVS PSGIPHCQFV LEHRSVQEAA GFHRQAWCQM DATA SEQUENCE PVIVSGHENQ AITHSITVGS RITVQGFISC HKXXXXLSKM VLHAEQIELI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 T N 3.241 117.780 114.554 -0.026 0.000 2.888 2 T HA 0.369 4.720 4.350 0.002 0.000 0.301 2 T C -0.620 174.075 174.700 -0.008 0.000 1.001 2 T CA 0.334 62.424 62.100 -0.016 0.000 1.147 2 T CB -0.183 68.679 68.868 -0.009 0.000 0.931 2 T HN 0.496 nan 8.240 nan 0.000 0.541 3 N N 2.488 121.192 118.700 0.007 0.000 2.699 3 N HA 0.317 5.058 4.740 0.002 0.000 0.271 3 N C -1.177 174.380 175.510 0.079 0.000 1.216 3 N CA -0.551 52.523 53.050 0.039 0.000 0.844 3 N CB 0.698 39.208 38.487 0.038 0.000 1.462 3 N HN 0.444 nan 8.380 nan 0.000 0.555 4 R N 3.836 124.371 120.500 0.058 0.000 2.518 4 R HA 0.324 4.665 4.340 0.002 0.000 0.287 4 R C -2.103 174.211 176.300 0.024 0.000 1.135 4 R CA -0.666 55.467 56.100 0.056 0.000 0.967 4 R CB 1.018 31.342 30.300 0.039 0.000 1.212 4 R HN 0.424 nan 8.270 nan 0.000 0.422 5 L N 5.352 126.584 121.223 0.015 0.000 2.305 5 L HA 0.508 4.849 4.340 0.002 0.000 0.284 5 L C -1.408 175.446 176.870 -0.028 0.000 1.013 5 L CA -0.447 54.380 54.840 -0.023 0.000 0.819 5 L CB 1.930 43.962 42.059 -0.044 0.000 1.227 5 L HN 0.328 nan 8.230 nan 0.000 0.417 6 V N 6.412 126.305 119.914 -0.035 0.000 2.370 6 V HA 0.565 4.686 4.120 0.002 0.000 0.283 6 V C -0.532 175.526 176.094 -0.059 0.000 1.023 6 V CA -0.492 61.790 62.300 -0.031 0.000 0.857 6 V CB 1.256 33.071 31.823 -0.014 0.000 0.985 6 V HN 0.682 nan 8.190 nan 0.000 0.443 7 L N 4.782 125.975 121.223 -0.052 0.000 2.476 7 L HA 0.680 5.021 4.340 0.002 0.000 0.269 7 L C -0.116 176.764 176.870 0.017 0.000 0.965 7 L CA 0.399 55.194 54.840 -0.076 0.000 0.845 7 L CB 2.402 44.380 42.059 -0.135 0.000 1.259 7 L HN 0.630 nan 8.230 nan 0.000 0.403 8 S N 2.273 118.032 115.700 0.098 0.000 2.617 8 S HA 1.004 5.476 4.470 0.002 0.000 0.283 8 S C 0.031 174.754 174.600 0.205 0.000 1.189 8 S CA 0.017 58.295 58.200 0.131 0.000 1.036 8 S CB 1.631 64.895 63.200 0.107 0.000 1.014 8 S HN 1.068 nan 8.310 nan 0.000 0.522 9 G N 0.323 109.187 108.800 0.107 0.000 2.428 9 G HA2 0.485 4.446 3.960 0.002 0.000 0.304 9 G HA3 0.485 4.446 3.960 0.002 0.000 0.304 9 G C -1.623 173.302 174.900 0.042 0.000 1.303 9 G CA -0.641 44.499 45.100 0.066 0.000 0.825 9 G HN 0.591 nan 8.290 nan 0.000 0.484 10 T N 0.630 115.204 114.554 0.034 0.000 2.794 10 T HA 0.503 4.854 4.350 0.002 0.000 0.280 10 T C 0.223 174.950 174.700 0.046 0.000 0.987 10 T CA -0.281 61.837 62.100 0.030 0.000 0.993 10 T CB 1.700 70.584 68.868 0.026 0.000 0.939 10 T HN 0.523 nan 8.240 nan 0.000 0.449 11 V N 3.656 123.590 119.914 0.033 0.000 2.458 11 V HA -0.011 4.110 4.120 0.002 0.000 0.287 11 V C 1.583 177.707 176.094 0.050 0.000 1.009 11 V CA 0.017 62.349 62.300 0.053 0.000 1.091 11 V CB -0.284 31.516 31.823 -0.039 0.000 0.960 11 V HN 1.259 nan 8.190 nan 0.000 0.476 12 C N 3.857 123.201 119.300 0.075 0.000 2.912 12 C HA 0.442 4.903 4.460 0.002 0.000 0.274 12 C C 0.885 175.912 174.990 0.061 0.000 1.248 12 C CA -0.643 58.415 59.018 0.067 0.000 1.694 12 C CB -0.812 26.978 27.740 0.084 0.000 2.024 12 C HN 0.776 nan 8.230 nan 0.000 0.605 13 R N 0.981 121.525 120.500 0.074 0.000 2.538 13 R HA 0.627 4.968 4.340 0.002 0.000 0.292 13 R C -0.535 175.813 176.300 0.079 0.000 1.008 13 R CA -0.102 56.037 56.100 0.065 0.000 0.896 13 R CB 1.852 32.189 30.300 0.061 0.000 1.187 13 R HN 0.343 nan 8.270 nan 0.000 0.440 14 A N 4.170 127.012 122.820 0.036 0.000 2.445 14 A HA 0.316 4.637 4.320 0.002 0.000 0.242 14 A C -2.050 175.557 177.584 0.038 0.000 1.075 14 A CA -1.026 51.013 52.037 0.004 0.000 0.777 14 A CB -0.308 18.683 19.000 -0.015 0.000 1.013 14 A HN 0.368 nan 8.150 nan 0.000 0.493 15 P HA 0.158 nan 4.420 nan 0.000 0.262 15 P C -0.676 176.639 177.300 0.025 0.000 1.199 15 P CA 0.136 63.276 63.100 0.065 0.000 0.763 15 P CB 0.230 31.905 31.700 -0.042 0.000 0.790 16 L N 5.254 126.503 121.223 0.045 0.000 2.264 16 L HA 0.374 4.715 4.340 0.002 0.000 0.289 16 L C -0.013 176.869 176.870 0.021 0.000 1.044 16 L CA -0.045 54.808 54.840 0.021 0.000 0.807 16 L CB 0.443 42.510 42.059 0.014 0.000 1.192 16 L HN 0.240 nan 8.230 nan 0.000 0.425 17 R N 4.769 125.280 120.500 0.017 0.000 2.532 17 R HA 0.693 5.034 4.340 0.002 0.000 0.295 17 R C -0.940 175.383 176.300 0.039 0.000 0.968 17 R CA -0.859 55.258 56.100 0.028 0.000 0.916 17 R CB 1.644 31.958 30.300 0.024 0.000 1.124 17 R HN 0.717 nan 8.270 nan 0.000 0.463 18 K N -0.632 119.804 120.400 0.059 0.000 2.533 18 K HA 0.558 4.880 4.320 0.002 0.000 0.272 18 K C -1.439 175.218 176.600 0.095 0.000 0.985 18 K CA -0.947 55.380 56.287 0.066 0.000 0.876 18 K CB 1.838 34.368 32.500 0.051 0.000 1.452 18 K HN 0.217 nan 8.250 nan 0.000 0.439 19 V N 1.480 121.445 119.914 0.086 0.000 2.604 19 V HA 0.381 4.502 4.120 0.002 0.000 0.305 19 V C -0.078 176.085 176.094 0.114 0.000 1.043 19 V CA -0.768 61.584 62.300 0.087 0.000 0.888 19 V CB 1.670 33.526 31.823 0.055 0.000 0.995 19 V HN 0.980 nan 8.190 nan 0.000 0.429 20 S N 4.824 120.620 115.700 0.160 0.000 2.579 20 S HA 0.240 4.711 4.470 0.002 0.000 0.275 20 S C -1.450 173.195 174.600 0.074 0.000 1.345 20 S CA -0.594 57.684 58.200 0.130 0.000 1.031 20 S CB 0.897 64.212 63.200 0.191 0.000 0.892 20 S HN 0.584 nan 8.310 nan 0.000 0.529 21 P HA -0.128 nan 4.420 nan 0.000 0.217 21 P C 1.441 178.768 177.300 0.044 0.000 1.148 21 P CA 1.720 64.844 63.100 0.041 0.000 0.834 21 P CB -0.243 31.475 31.700 0.030 0.000 0.783 22 S N -2.462 113.269 115.700 0.052 0.000 2.603 22 S HA 0.272 4.744 4.470 0.002 0.000 0.220 22 S C 1.529 176.164 174.600 0.058 0.000 0.967 22 S CA 0.505 58.736 58.200 0.051 0.000 0.920 22 S CB -0.948 62.282 63.200 0.051 0.000 0.773 22 S HN 0.313 nan 8.310 nan 0.000 0.529 23 G N 0.852 109.687 108.800 0.060 0.000 2.163 23 G HA2 -0.172 3.789 3.960 0.002 0.000 0.213 23 G HA3 -0.172 3.789 3.960 0.002 0.000 0.213 23 G C -0.096 174.825 174.900 0.034 0.000 0.991 23 G CA -0.154 44.989 45.100 0.072 0.000 0.653 23 G HN 0.563 nan 8.290 nan 0.000 0.518 24 I N 2.872 123.420 120.570 -0.036 0.000 2.337 24 I HA 0.285 4.456 4.170 0.002 0.000 0.291 24 I C -1.870 174.034 176.117 -0.354 0.000 1.046 24 I CA -2.193 58.960 61.300 -0.246 0.000 1.324 24 I CB 1.254 39.145 38.000 -0.182 0.000 1.409 24 I HN -0.098 nan 8.210 nan 0.000 0.494 25 P HA 0.172 nan 4.420 nan 0.000 0.280 25 P C -1.067 175.945 177.300 -0.480 0.000 1.244 25 P CA 0.103 63.025 63.100 -0.298 0.000 0.784 25 P CB 0.627 32.213 31.700 -0.189 0.000 0.913 26 H N 0.860 119.905 119.070 -0.041 0.000 2.589 26 H HA 0.348 4.905 4.556 0.002 0.000 0.351 26 H C -0.556 174.756 175.328 -0.027 0.000 1.074 26 H CA -0.480 55.544 56.048 -0.040 0.000 1.203 26 H CB 2.044 31.779 29.762 -0.044 0.000 1.558 26 H HN 0.450 nan 8.280 nan 0.000 0.522 27 C N 3.694 123.041 119.300 0.078 0.000 2.396 27 C HA 0.428 4.889 4.460 0.002 0.000 0.321 27 C C -0.836 174.187 174.990 0.054 0.000 1.233 27 C CA -0.322 58.736 59.018 0.066 0.000 1.440 27 C CB 0.535 28.313 27.740 0.064 0.000 2.110 27 C HN 0.834 nan 8.230 nan 0.000 0.473 28 Q N 4.635 124.465 119.800 0.050 0.000 2.321 28 Q HA 0.766 5.108 4.340 0.002 0.000 0.270 28 Q C -0.904 175.141 176.000 0.076 0.000 1.032 28 Q CA -0.292 55.481 55.803 -0.049 0.000 0.784 28 Q CB 2.126 30.816 28.738 -0.080 0.000 1.264 28 Q HN 0.783 nan 8.270 nan 0.000 0.448 29 F N -1.504 118.399 119.950 -0.080 0.000 2.754 29 F HA 0.872 5.399 4.527 0.001 0.000 0.320 29 F C -1.371 174.387 175.800 -0.070 0.000 1.156 29 F CA -1.355 56.604 58.000 -0.068 0.000 0.950 29 F CB 0.867 39.828 39.000 -0.065 0.000 1.388 29 F HN 0.160 nan 8.300 nan 0.000 0.485 30 V N 2.162 122.170 119.914 0.158 0.000 2.487 30 V HA 0.534 4.655 4.120 0.002 0.000 0.298 30 V C -1.219 174.955 176.094 0.134 0.000 1.028 30 V CA -0.596 61.722 62.300 0.030 0.000 0.860 30 V CB 1.568 33.400 31.823 0.015 0.000 0.991 30 V HN 0.757 nan 8.190 nan 0.000 0.427 31 L N 4.077 125.328 121.223 0.046 0.000 2.287 31 L HA 0.574 4.915 4.340 0.002 0.000 0.287 31 L C -0.060 176.802 176.870 -0.014 0.000 1.022 31 L CA 0.065 54.952 54.840 0.079 0.000 0.814 31 L CB 1.442 43.554 42.059 0.089 0.000 1.217 31 L HN 0.816 nan 8.230 nan 0.000 0.420 32 E N 3.571 123.774 120.200 0.004 0.000 2.081 32 E HA 0.177 4.528 4.350 0.002 0.000 0.281 32 E C -1.281 175.298 176.600 -0.035 0.000 0.986 32 E CA -0.588 55.776 56.400 -0.059 0.000 0.796 32 E CB 0.470 30.200 29.700 0.050 0.000 1.085 32 E HN 0.743 nan 8.360 nan 0.000 0.398 33 H N 4.428 123.373 119.070 -0.209 0.000 2.489 33 H HA 0.376 4.933 4.556 0.002 0.000 0.322 33 H C -0.850 174.432 175.328 -0.076 0.000 1.091 33 H CA -0.596 55.378 56.048 -0.124 0.000 1.291 33 H CB 0.564 30.246 29.762 -0.134 0.000 1.436 33 H HN 0.505 nan 8.280 nan 0.000 0.480 34 R N 2.919 123.085 120.500 -0.557 0.000 2.564 34 R HA 0.627 4.968 4.340 0.002 0.000 0.284 34 R C -1.622 174.416 176.300 -0.437 0.000 1.031 34 R CA -0.766 55.158 56.100 -0.293 0.000 0.904 34 R CB 1.591 31.948 30.300 0.096 0.000 1.199 34 R HN 0.722 nan 8.270 nan 0.000 0.443 35 S N 0.679 116.237 115.700 -0.237 0.000 2.672 35 S HA 0.463 4.934 4.470 0.002 0.000 0.271 35 S C -1.368 173.237 174.600 0.008 0.000 1.171 35 S CA -0.830 57.309 58.200 -0.102 0.000 0.817 35 S CB 1.768 64.940 63.200 -0.047 0.000 1.150 35 S HN 0.632 nan 8.310 nan 0.000 0.478 36 V N 1.763 121.674 119.914 -0.006 0.000 2.370 36 V HA 0.628 4.749 4.120 0.002 0.000 0.283 36 V C -1.154 174.926 176.094 -0.024 0.000 1.023 36 V CA -0.078 62.213 62.300 -0.015 0.000 0.857 36 V CB 1.141 32.919 31.823 -0.076 0.000 0.985 36 V HN 0.869 nan 8.190 nan 0.000 0.443 37 Q N 4.163 123.970 119.800 0.012 0.000 2.297 37 Q HA 0.538 4.879 4.340 0.002 0.000 0.269 37 Q C -0.928 175.072 176.000 -0.000 0.000 1.051 37 Q CA -0.551 55.255 55.803 0.004 0.000 0.869 37 Q CB 2.438 31.192 28.738 0.026 0.000 1.346 37 Q HN 0.894 nan 8.270 nan 0.000 0.457 38 E N -0.077 120.116 120.200 -0.011 0.000 2.171 38 E HA 0.676 5.027 4.350 0.002 0.000 0.271 38 E C -1.724 174.809 176.600 -0.111 0.000 0.916 38 E CA -0.533 55.862 56.400 -0.008 0.000 0.774 38 E CB 1.323 31.054 29.700 0.052 0.000 1.128 38 E HN 0.612 nan 8.360 nan 0.000 0.403 39 A N 2.911 125.572 122.820 -0.265 0.000 2.517 39 A HA 0.632 4.953 4.320 0.002 0.000 0.297 39 A C 0.113 177.446 177.584 -0.419 0.000 1.050 39 A CA -0.042 51.813 52.037 -0.304 0.000 0.694 39 A CB 1.256 20.074 19.000 -0.304 0.000 1.277 39 A HN 1.265 nan 8.150 nan 0.000 0.400 40 A N 0.799 123.510 122.820 -0.183 0.000 2.765 40 A HA 0.224 4.545 4.320 0.002 0.000 0.286 40 A C 2.128 179.712 177.584 -0.000 0.000 1.457 40 A CA 2.373 54.375 52.037 -0.058 0.000 0.899 40 A CB -1.705 17.322 19.000 0.045 0.000 0.983 40 A HN 3.174 nan 8.150 nan 0.000 0.584 41 G N -3.317 105.444 108.800 -0.066 0.000 2.132 41 G HA2 0.047 4.008 3.960 0.002 0.000 0.234 41 G HA3 0.047 4.008 3.960 0.002 0.000 0.234 41 G C -0.005 174.917 174.900 0.037 0.000 0.989 41 G CA 0.500 45.598 45.100 -0.003 0.000 0.676 41 G HN 2.392 nan 8.290 nan 0.000 0.522 42 F N -0.465 119.452 119.950 -0.054 0.000 2.578 42 F HA 0.805 5.333 4.527 0.003 0.000 0.311 42 F C -0.143 175.660 175.800 0.006 0.000 1.094 42 F CA -2.257 55.681 58.000 -0.103 0.000 0.923 42 F CB 0.902 39.869 39.000 -0.054 0.000 1.230 42 F HN 0.062 nan 8.300 nan 0.000 0.450 43 H N 2.907 122.068 119.070 0.151 0.000 2.764 43 H HA 0.523 5.080 4.556 0.002 0.000 0.341 43 H C -0.288 175.134 175.328 0.156 0.000 1.072 43 H CA -0.381 55.712 56.048 0.075 0.000 1.444 43 H CB 0.866 30.675 29.762 0.079 0.000 1.458 43 H HN 0.819 nan 8.280 nan 0.000 0.572 44 R N 1.600 122.220 120.500 0.199 0.000 2.584 44 R HA 0.309 4.651 4.340 0.002 0.000 0.276 44 R C -0.772 175.603 176.300 0.125 0.000 1.046 44 R CA -0.972 55.239 56.100 0.185 0.000 0.906 44 R CB 1.770 32.188 30.300 0.196 0.000 1.215 44 R HN 0.446 nan 8.270 nan 0.000 0.449 45 Q N 1.463 121.338 119.800 0.125 0.000 2.300 45 Q HA 0.213 4.554 4.340 0.002 0.000 0.280 45 Q C -0.837 175.250 176.000 0.146 0.000 1.033 45 Q CA 0.394 56.266 55.803 0.115 0.000 0.903 45 Q CB 1.073 29.873 28.738 0.102 0.000 1.195 45 Q HN 0.701 nan 8.270 nan 0.000 0.386 46 A N 4.892 127.812 122.820 0.167 0.000 2.287 46 A HA 0.469 4.790 4.320 0.002 0.000 0.317 46 A C -1.691 176.082 177.584 0.315 0.000 1.220 46 A CA -0.532 51.639 52.037 0.223 0.000 0.835 46 A CB 0.521 19.652 19.000 0.219 0.000 1.180 46 A HN 0.801 nan 8.150 nan 0.000 0.500 47 W N 3.239 124.607 121.300 0.114 0.000 2.839 47 W HA 0.577 5.238 4.660 0.002 0.000 0.334 47 W C -0.812 175.771 176.519 0.106 0.000 1.064 47 W CA -0.470 56.935 57.345 0.100 0.000 1.236 47 W CB 1.852 31.337 29.460 0.042 0.000 1.405 47 W HN 1.201 nan 8.180 nan 0.000 0.478 48 C N 3.465 122.241 119.300 -0.873 0.000 3.239 48 C HA 0.603 5.064 4.460 0.002 0.000 0.329 48 C C -1.263 173.104 174.990 -1.037 0.000 1.252 48 C CA -0.888 57.515 59.018 -1.025 0.000 1.323 48 C CB 1.611 29.118 27.740 -0.388 0.000 1.663 48 C HN 0.717 nan 8.230 nan 0.000 0.487 49 Q N 2.258 121.537 119.800 -0.868 0.000 2.398 49 Q HA 0.496 4.837 4.340 0.002 0.000 0.251 49 Q C -0.570 175.273 176.000 -0.263 0.000 0.999 49 Q CA -0.253 55.289 55.803 -0.435 0.000 0.874 49 Q CB 1.526 30.107 28.738 -0.261 0.000 1.215 49 Q HN 0.666 nan 8.270 nan 0.000 0.470 50 M N 4.417 123.893 119.600 -0.205 0.000 2.088 50 M HA 0.386 4.867 4.480 0.002 0.000 0.346 50 M C -2.475 173.716 176.300 -0.181 0.000 1.111 50 M CA -2.517 52.678 55.300 -0.176 0.000 1.017 50 M CB 1.107 33.608 32.600 -0.165 0.000 1.568 50 M HN 0.242 nan 8.290 nan 0.000 0.445 51 P HA 0.170 nan 4.420 nan 0.000 0.271 51 P C -0.823 176.263 177.300 -0.357 0.000 1.220 51 P CA -0.222 62.732 63.100 -0.243 0.000 0.768 51 P CB 0.556 32.143 31.700 -0.189 0.000 0.848 52 V N 5.214 124.786 119.914 -0.570 0.000 2.581 52 V HA 0.486 4.607 4.120 0.002 0.000 0.303 52 V C 0.203 175.874 176.094 -0.705 0.000 1.041 52 V CA -0.703 61.162 62.300 -0.725 0.000 0.907 52 V CB 1.999 33.179 31.823 -1.071 0.000 0.994 52 V HN 0.455 nan 8.190 nan 0.000 0.442 53 I N 4.019 124.259 120.570 -0.549 0.000 2.436 53 I HA 0.594 4.765 4.170 0.002 0.000 0.289 53 I C -1.052 174.920 176.117 -0.241 0.000 1.010 53 I CA -0.531 60.532 61.300 -0.395 0.000 1.098 53 I CB 1.695 39.428 38.000 -0.445 0.000 1.266 53 I HN 0.401 nan 8.210 nan 0.000 0.434 54 V N 6.608 126.465 119.914 -0.095 0.000 2.328 54 V HA 0.460 4.581 4.120 0.002 0.000 0.278 54 V C 0.081 176.178 176.094 0.004 0.000 1.021 54 V CA -0.264 62.033 62.300 -0.005 0.000 0.838 54 V CB 0.906 32.778 31.823 0.081 0.000 0.999 54 V HN 0.771 nan 8.190 nan 0.000 0.447 55 S N 3.011 118.715 115.700 0.006 0.000 2.537 55 S HA 0.916 5.387 4.470 0.002 0.000 0.301 55 S C 0.358 174.887 174.600 -0.118 0.000 1.092 55 S CA 0.123 58.288 58.200 -0.059 0.000 1.048 55 S CB 1.744 65.008 63.200 0.107 0.000 1.053 55 S HN 1.605 nan 8.310 nan 0.000 0.501 56 G N 1.609 110.241 108.800 -0.280 0.000 2.730 56 G HA2 -0.151 3.810 3.960 0.002 0.000 0.686 56 G HA3 -0.151 3.810 3.960 0.002 0.000 0.686 56 G C 0.002 174.763 174.900 -0.232 0.000 1.343 56 G CA -0.569 44.374 45.100 -0.261 0.000 0.826 56 G HN 0.811 nan 8.290 nan 0.000 0.582 57 H N 1.141 120.194 119.070 -0.029 0.000 2.462 57 H HA -0.068 4.489 4.556 0.001 0.000 0.292 57 H C 2.532 177.863 175.328 0.006 0.000 1.049 57 H CA 2.027 58.068 56.048 -0.011 0.000 1.334 57 H CB 0.127 29.884 29.762 -0.008 0.000 1.404 57 H HN 0.773 nan 8.280 nan 0.000 0.544 58 E N 1.344 121.610 120.200 0.110 0.000 2.049 58 E HA -0.175 4.176 4.350 0.002 0.000 0.198 58 E C 1.326 177.963 176.600 0.062 0.000 1.007 58 E CA 1.430 57.877 56.400 0.077 0.000 0.809 58 E CB -0.270 29.466 29.700 0.061 0.000 0.749 58 E HN 0.188 nan 8.360 nan 0.000 0.450 59 N N -0.455 118.276 118.700 0.051 0.000 2.230 59 N HA 0.055 4.796 4.740 0.002 0.000 0.202 59 N C 0.963 176.509 175.510 0.059 0.000 1.119 59 N CA 0.063 53.144 53.050 0.052 0.000 0.851 59 N CB 0.463 38.979 38.487 0.049 0.000 0.990 59 N HN 0.134 nan 8.380 nan 0.000 0.497 60 Q N 0.599 120.440 119.800 0.068 0.000 2.119 60 Q HA 0.079 4.420 4.340 0.002 0.000 0.201 60 Q C 1.905 178.002 176.000 0.162 0.000 0.972 60 Q CA 0.815 56.675 55.803 0.094 0.000 0.847 60 Q CB -0.341 28.459 28.738 0.103 0.000 0.903 60 Q HN 0.323 nan 8.270 nan 0.000 0.433 61 A N 1.163 124.064 122.820 0.136 0.000 1.877 61 A HA -0.144 4.177 4.320 0.002 0.000 0.216 61 A C 2.088 179.760 177.584 0.147 0.000 1.186 61 A CA 1.208 53.331 52.037 0.143 0.000 0.620 61 A CB -0.738 18.301 19.000 0.065 0.000 0.822 61 A HN 0.381 nan 8.150 nan 0.000 0.443 62 I N -0.786 119.834 120.570 0.082 0.000 2.493 62 I HA -0.176 3.995 4.170 0.002 0.000 0.254 62 I C 2.192 178.314 176.117 0.007 0.000 1.160 62 I CA 1.651 62.975 61.300 0.041 0.000 1.445 62 I CB -0.152 37.862 38.000 0.024 0.000 1.086 62 I HN 0.279 nan 8.210 nan 0.000 0.433 63 T N 0.129 114.683 114.554 -0.001 0.000 2.849 63 T HA -0.213 4.138 4.350 0.002 0.000 0.270 63 T C 1.516 176.087 174.700 -0.215 0.000 1.066 63 T CA 1.255 63.280 62.100 -0.124 0.000 1.130 63 T CB -0.401 68.408 68.868 -0.098 0.000 0.864 63 T HN 0.499 nan 8.240 nan 0.000 0.481 64 H N -0.133 118.906 119.070 -0.051 0.000 2.547 64 H HA 0.230 4.787 4.556 0.001 0.000 0.266 64 H C 2.025 177.319 175.328 -0.057 0.000 0.988 64 H CA 0.347 56.367 56.048 -0.047 0.000 1.147 64 H CB 0.334 30.081 29.762 -0.024 0.000 1.365 64 H HN 0.286 nan 8.280 nan 0.000 0.589 65 S N 0.332 116.038 115.700 0.010 0.000 2.503 65 S HA 0.122 4.593 4.470 0.002 0.000 0.217 65 S C 0.984 175.533 174.600 -0.086 0.000 0.999 65 S CA -0.107 58.078 58.200 -0.025 0.000 0.914 65 S CB 0.426 63.614 63.200 -0.021 0.000 0.782 65 S HN 0.182 nan 8.310 nan 0.000 0.520 66 I N 3.348 123.823 120.570 -0.160 0.000 2.396 66 I HA 0.181 4.352 4.170 0.002 0.000 0.289 66 I C 0.394 176.378 176.117 -0.220 0.000 1.056 66 I CA 0.018 61.164 61.300 -0.258 0.000 1.365 66 I CB 0.776 38.477 38.000 -0.499 0.000 1.407 66 I HN 0.158 nan 8.210 nan 0.000 0.509 67 T N 2.065 116.519 114.554 -0.166 0.000 2.838 67 T HA 0.432 4.783 4.350 0.002 0.000 0.292 67 T C -0.334 174.311 174.700 -0.091 0.000 1.113 67 T CA -0.881 61.152 62.100 -0.112 0.000 1.008 67 T CB 1.430 70.258 68.868 -0.066 0.000 1.259 67 T HN 0.068 nan 8.240 nan 0.000 0.520 68 V N 1.805 121.688 119.914 -0.052 0.000 2.458 68 V HA 0.445 4.566 4.120 0.002 0.000 0.287 68 V C 1.605 177.686 176.094 -0.021 0.000 1.009 68 V CA 1.686 63.971 62.300 -0.025 0.000 1.091 68 V CB -0.243 31.577 31.823 -0.004 0.000 0.960 68 V HN 1.492 nan 8.190 nan 0.000 0.476 69 G N 3.884 112.674 108.800 -0.017 0.000 2.284 69 G HA2 -0.200 3.761 3.960 0.002 0.000 0.201 69 G HA3 -0.200 3.761 3.960 0.002 0.000 0.201 69 G C 0.397 175.284 174.900 -0.022 0.000 0.998 69 G CA -0.004 45.089 45.100 -0.013 0.000 0.651 69 G HN 0.670 nan 8.290 nan 0.000 0.489 70 S N 1.542 117.216 115.700 -0.043 0.000 2.537 70 S HA 0.442 4.913 4.470 0.002 0.000 0.286 70 S C 0.601 175.181 174.600 -0.035 0.000 1.299 70 S CA 0.045 58.213 58.200 -0.053 0.000 1.067 70 S CB 0.719 63.858 63.200 -0.101 0.000 0.864 70 S HN 0.460 nan 8.310 nan 0.000 0.494 71 R N 2.625 123.111 120.500 -0.022 0.000 2.229 71 R HA 0.603 4.944 4.340 0.002 0.000 0.328 71 R C 0.020 176.316 176.300 -0.006 0.000 1.009 71 R CA -0.286 55.810 56.100 -0.006 0.000 0.864 71 R CB 0.478 30.777 30.300 -0.002 0.000 1.085 71 R HN 0.654 nan 8.270 nan 0.000 0.453 72 I N -2.057 118.520 120.570 0.011 0.000 3.095 72 I HA 0.594 4.765 4.170 0.002 0.000 0.310 72 I C -0.841 175.302 176.117 0.043 0.000 1.196 72 I CA -0.912 60.399 61.300 0.018 0.000 0.985 72 I CB 2.814 40.820 38.000 0.010 0.000 1.250 72 I HN 0.240 nan 8.210 nan 0.000 0.446 73 T N 2.486 117.064 114.554 0.041 0.000 2.824 73 T HA 0.638 4.989 4.350 0.002 0.000 0.282 73 T C -0.649 174.079 174.700 0.046 0.000 0.993 73 T CA -0.506 61.620 62.100 0.043 0.000 0.967 73 T CB 2.009 70.896 68.868 0.032 0.000 0.960 73 T HN 0.434 nan 8.240 nan 0.000 0.441 74 V N 3.352 123.290 119.914 0.040 0.000 2.495 74 V HA 0.550 4.671 4.120 0.002 0.000 0.298 74 V C -0.266 175.831 176.094 0.004 0.000 1.031 74 V CA -0.812 61.507 62.300 0.032 0.000 0.871 74 V CB 1.797 33.639 31.823 0.031 0.000 0.988 74 V HN 0.848 nan 8.190 nan 0.000 0.432 75 Q N 2.424 122.229 119.800 0.008 0.000 2.330 75 Q HA 0.738 5.079 4.340 0.002 0.000 0.269 75 Q C -0.242 175.762 176.000 0.006 0.000 1.022 75 Q CA -0.073 55.734 55.803 0.007 0.000 0.796 75 Q CB 2.112 30.862 28.738 0.020 0.000 1.271 75 Q HN 1.035 nan 8.270 nan 0.000 0.450 76 G N 2.076 110.879 108.800 0.006 0.000 2.348 76 G HA2 0.323 4.284 3.960 0.002 0.000 0.296 76 G HA3 0.323 4.284 3.960 0.002 0.000 0.296 76 G C -1.771 173.165 174.900 0.061 0.000 1.258 76 G CA -0.643 44.465 45.100 0.014 0.000 0.868 76 G HN 0.615 nan 8.290 nan 0.000 0.488 77 F N 0.178 120.146 119.950 0.030 0.000 2.470 77 F HA 0.833 5.361 4.527 0.001 0.000 0.329 77 F C 0.406 176.233 175.800 0.044 0.000 1.072 77 F CA -1.613 56.395 58.000 0.012 0.000 0.989 77 F CB 1.127 40.114 39.000 -0.023 0.000 1.193 77 F HN 0.598 nan 8.300 nan 0.000 0.481 78 I N 0.938 121.609 120.570 0.168 0.000 2.577 78 I HA 0.753 4.924 4.170 0.002 0.000 0.300 78 I C -0.401 175.835 176.117 0.199 0.000 0.990 78 I CA -0.460 60.904 61.300 0.106 0.000 1.283 78 I CB 1.767 39.792 38.000 0.043 0.000 1.411 78 I HN 0.748 nan 8.210 nan 0.000 0.515 79 S N 4.757 120.559 115.700 0.169 0.000 2.566 79 S HA 0.618 5.089 4.470 0.002 0.000 0.273 79 S C -1.101 173.569 174.600 0.116 0.000 1.157 79 S CA -0.551 57.749 58.200 0.166 0.000 0.938 79 S CB 0.954 64.318 63.200 0.274 0.000 1.087 79 S HN 0.862 nan 8.310 nan 0.000 0.474 80 C N 5.057 124.366 119.300 0.016 0.000 2.456 80 C HA 0.761 5.222 4.460 0.002 0.000 0.325 80 C C -0.231 174.685 174.990 -0.124 0.000 1.217 80 C CA -0.620 58.401 59.018 0.004 0.000 1.687 80 C CB 0.854 28.587 27.740 -0.012 0.000 2.270 80 C HN 0.920 nan 8.230 nan 0.000 0.499 81 H N 0.564 119.644 119.070 0.016 0.000 2.834 81 H HA 0.546 5.103 4.556 0.002 0.000 0.369 81 H C -0.711 174.619 175.328 0.003 0.000 1.174 81 H CA -0.511 55.543 56.048 0.010 0.000 1.165 81 H CB 2.420 32.188 29.762 0.010 0.000 1.820 81 H HN 0.578 nan 8.280 nan 0.000 0.558 88 S N 0.601 116.313 115.700 0.020 0.000 2.541 88 S HA 0.855 5.327 4.470 0.002 0.000 0.283 88 S C -0.415 174.199 174.600 0.023 0.000 1.196 88 S CA -0.604 57.610 58.200 0.023 0.000 1.062 88 S CB 2.050 65.257 63.200 0.012 0.000 1.009 88 S HN 0.420 nan 8.310 nan 0.000 0.502 89 K N 1.842 122.262 120.400 0.034 0.000 2.427 89 K HA 0.621 4.942 4.320 0.002 0.000 0.252 89 K C -0.865 175.751 176.600 0.028 0.000 0.931 89 K CA -0.741 55.560 56.287 0.022 0.000 0.793 89 K CB 1.562 34.072 32.500 0.016 0.000 1.211 89 K HN 0.735 nan 8.250 nan 0.000 0.426 90 M N 3.460 123.060 119.600 -0.000 0.000 2.264 90 M HA 0.496 4.977 4.480 0.002 0.000 0.352 90 M C -1.425 174.854 176.300 -0.036 0.000 1.173 90 M CA -0.724 54.572 55.300 -0.006 0.000 1.075 90 M CB 1.309 33.895 32.600 -0.023 0.000 1.621 90 M HN 0.565 nan 8.290 nan 0.000 0.457 91 V N 5.135 125.035 119.914 -0.024 0.000 2.735 91 V HA 0.452 4.573 4.120 0.002 0.000 0.310 91 V C -1.102 174.919 176.094 -0.122 0.000 1.061 91 V CA -0.962 61.270 62.300 -0.114 0.000 0.913 91 V CB 1.949 33.669 31.823 -0.172 0.000 1.005 91 V HN 0.779 nan 8.190 nan 0.000 0.428 92 L N 4.541 125.629 121.223 -0.224 0.000 2.255 92 L HA 0.457 4.799 4.340 0.002 0.000 0.289 92 L C -0.026 176.619 176.870 -0.375 0.000 1.046 92 L CA 0.198 54.896 54.840 -0.237 0.000 0.816 92 L CB 0.239 42.174 42.059 -0.208 0.000 1.197 92 L HN 0.602 nan 8.230 nan 0.000 0.427 93 H N 5.169 123.913 119.070 -0.542 0.000 2.782 93 H HA 0.356 4.913 4.556 0.001 0.000 0.285 93 H C 0.042 175.070 175.328 -0.500 0.000 1.093 93 H CA -0.195 55.464 56.048 -0.648 0.000 1.410 93 H CB 0.989 29.994 29.762 -1.261 0.000 1.439 93 H HN 0.827 nan 8.280 nan 0.000 0.469 94 A N 3.617 126.310 122.820 -0.211 0.000 2.450 94 A HA 0.074 4.395 4.320 0.002 0.000 0.255 94 A C 0.903 178.471 177.584 -0.027 0.000 1.096 94 A CA -0.205 51.773 52.037 -0.098 0.000 0.778 94 A CB 0.378 19.350 19.000 -0.047 0.000 1.031 94 A HN 0.849 nan 8.150 nan 0.000 0.494 95 E N 0.791 120.998 120.200 0.013 0.000 2.399 95 E HA 0.057 4.408 4.350 0.002 0.000 0.205 95 E C -0.222 176.408 176.600 0.050 0.000 0.906 95 E CA 0.351 56.787 56.400 0.060 0.000 0.998 95 E CB 0.448 30.211 29.700 0.105 0.000 1.002 95 E HN 0.837 nan 8.360 nan 0.000 0.501 96 Q N 0.709 120.533 119.800 0.040 0.000 2.315 96 Q HA 0.529 4.870 4.340 0.002 0.000 0.273 96 Q C -1.161 174.863 176.000 0.040 0.000 1.053 96 Q CA -0.365 55.461 55.803 0.039 0.000 0.817 96 Q CB 3.007 31.766 28.738 0.034 0.000 1.326 96 Q HN 0.017 nan 8.270 nan 0.000 0.423 97 I N 1.228 121.825 120.570 0.044 0.000 2.466 97 I HA 0.317 4.488 4.170 0.002 0.000 0.289 97 I C -0.492 175.644 176.117 0.031 0.000 1.026 97 I CA -0.508 60.822 61.300 0.049 0.000 1.078 97 I CB 2.047 40.087 38.000 0.066 0.000 1.249 97 I HN 0.523 nan 8.210 nan 0.000 0.429 98 E N 7.174 127.391 120.200 0.027 0.000 2.158 98 E HA 0.443 4.794 4.350 0.002 0.000 0.271 98 E C -1.315 175.290 176.600 0.009 0.000 0.911 98 E CA -0.741 55.669 56.400 0.017 0.000 0.767 98 E CB 1.433 31.143 29.700 0.017 0.000 1.120 98 E HN 0.555 nan 8.360 nan 0.000 0.405 99 L N 6.367 127.591 121.223 0.000 0.000 2.325 99 L HA 0.302 4.643 4.340 0.002 0.000 0.284 99 L C 0.380 177.247 176.870 -0.004 0.000 1.089 99 L CA -0.200 54.634 54.840 -0.010 0.000 0.836 99 L CB 0.239 42.288 42.059 -0.017 0.000 1.184 99 L HN 0.515 nan 8.230 nan 0.000 0.444 100 I N 0.000 120.568 120.570 -0.003 0.000 2.984 100 I HA 0.000 4.171 4.170 0.002 0.000 0.288 100 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 100 I CB 0.000 38.002 38.000 0.004 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494