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 3o62_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.587 177.584 0.005 0.000 1.274 14 A CA 0.000 52.040 52.037 0.005 0.000 0.836 14 A CB 0.000 19.004 19.000 0.006 0.000 0.831 15 K N 1.012 121.415 120.400 0.005 0.000 2.345 15 K HA 0.678 4.997 4.320 -0.001 0.000 0.255 15 K C 0.071 176.675 176.600 0.007 0.000 0.934 15 K CA 0.256 56.546 56.287 0.005 0.000 0.801 15 K CB 1.383 33.885 32.500 0.003 0.000 1.137 15 K HN 1.015 nan 8.250 nan 0.000 0.424 16 T N 1.323 115.883 114.554 0.009 0.000 2.902 16 T HA 0.107 4.456 4.350 -0.001 0.000 0.301 16 T C 1.012 175.718 174.700 0.011 0.000 1.012 16 T CA -0.206 61.901 62.100 0.013 0.000 1.151 16 T CB 0.768 69.647 68.868 0.017 0.000 0.946 16 T HN 0.644 nan 8.240 nan 0.000 0.542 17 R N 1.945 122.451 120.500 0.010 0.000 2.159 17 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 17 R C 2.600 178.907 176.300 0.011 0.000 1.131 17 R CA 1.378 57.480 56.100 0.004 0.000 0.982 17 R CB -0.377 29.920 30.300 -0.006 0.000 0.868 17 R HN 0.698 nan 8.270 nan 0.000 0.453 18 S N 0.435 116.150 115.700 0.024 0.000 2.355 18 S HA -0.127 4.342 4.470 -0.001 0.000 0.222 18 S C 2.055 176.669 174.600 0.024 0.000 1.031 18 S CA 1.623 59.845 58.200 0.036 0.000 0.993 18 S CB -0.119 63.114 63.200 0.056 0.000 0.859 18 S HN 0.493 nan 8.310 nan 0.000 0.453 19 S N 1.828 117.540 115.700 0.019 0.000 2.447 19 S HA 0.012 4.482 4.470 -0.001 0.000 0.233 19 S C 1.560 176.162 174.600 0.004 0.000 1.006 19 S CA 0.494 58.701 58.200 0.011 0.000 0.957 19 S CB -0.331 62.876 63.200 0.011 0.000 0.773 19 S HN 0.365 nan 8.310 nan 0.000 0.507 20 R N 0.810 121.311 120.500 0.002 0.000 2.339 20 R HA 0.261 4.601 4.340 -0.001 0.000 0.199 20 R C 1.514 177.810 176.300 -0.008 0.000 1.018 20 R CA 0.792 56.890 56.100 -0.003 0.000 1.036 20 R CB -0.160 30.137 30.300 -0.005 0.000 0.899 20 R HN 0.585 nan 8.270 nan 0.000 0.473 21 A N -0.726 122.090 122.820 -0.007 0.000 2.551 21 A HA 0.330 4.650 4.320 -0.001 0.000 0.252 21 A C 0.969 178.541 177.584 -0.019 0.000 1.199 21 A CA 0.280 52.307 52.037 -0.016 0.000 0.972 21 A CB 0.647 19.638 19.000 -0.015 0.000 1.153 21 A HN 0.237 nan 8.150 nan 0.000 0.559 22 G N 0.163 108.957 108.800 -0.009 0.000 2.272 22 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.280 22 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.280 22 G C -0.143 174.752 174.900 -0.009 0.000 1.067 22 G CA 0.683 45.778 45.100 -0.009 0.000 0.902 22 G HN 0.545 nan 8.290 nan 0.000 0.500 23 L N -1.058 120.169 121.223 0.007 0.000 2.330 23 L HA 0.494 4.834 4.340 -0.001 0.000 0.271 23 L C 1.195 178.101 176.870 0.059 0.000 1.013 23 L CA -1.273 53.578 54.840 0.019 0.000 0.816 23 L CB 1.589 43.667 42.059 0.033 0.000 1.287 23 L HN -0.026 nan 8.230 nan 0.000 0.435 24 Q N 0.648 120.498 119.800 0.084 0.000 2.376 24 Q HA 0.199 4.538 4.340 -0.001 0.000 0.206 24 Q C -0.167 176.014 176.000 0.302 0.000 0.921 24 Q CA 0.558 56.453 55.803 0.154 0.000 0.911 24 Q CB 0.219 29.040 28.738 0.138 0.000 1.032 24 Q HN 0.325 nan 8.270 nan 0.000 0.510 25 F N 3.151 123.106 119.950 0.009 0.000 2.399 25 F HA 0.217 4.744 4.527 -0.001 0.000 0.342 25 F C -1.667 174.142 175.800 0.014 0.000 1.106 25 F CA -3.116 54.892 58.000 0.012 0.000 1.196 25 F CB 0.423 39.432 39.000 0.015 0.000 1.163 25 F HN -0.125 nan 8.300 nan 0.000 0.547 26 P HA 0.064 nan 4.420 nan 0.000 0.271 26 P C 0.704 178.042 177.300 0.062 0.000 1.380 26 P CA 0.228 63.350 63.100 0.037 0.000 0.992 26 P CB 0.642 32.324 31.700 -0.029 0.000 1.230 27 V N 3.846 123.805 119.914 0.076 0.000 2.490 27 V HA -0.176 3.943 4.120 -0.001 0.000 0.250 27 V C 2.634 178.772 176.094 0.074 0.000 1.061 27 V CA 2.726 65.069 62.300 0.072 0.000 1.064 27 V CB -1.305 30.547 31.823 0.049 0.000 0.670 27 V HN 0.561 nan 8.190 nan 0.000 0.461 28 G N -0.235 108.604 108.800 0.065 0.000 2.394 28 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.215 28 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.215 28 G C 1.632 176.593 174.900 0.103 0.000 1.165 28 G CA 0.850 46.004 45.100 0.089 0.000 0.784 28 G HN 0.435 nan 8.290 nan 0.000 0.535 29 R N 0.286 120.822 120.500 0.059 0.000 2.080 29 R HA -0.070 4.269 4.340 -0.001 0.000 0.236 29 R C 2.606 178.934 176.300 0.047 0.000 1.137 29 R CA 1.820 57.941 56.100 0.035 0.000 0.943 29 R CB -0.922 29.376 30.300 -0.003 0.000 0.846 29 R HN 0.187 nan 8.270 nan 0.000 0.431 30 V N 0.349 120.299 119.914 0.060 0.000 2.332 30 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 30 V C 2.243 178.397 176.094 0.100 0.000 1.055 30 V CA 2.347 64.688 62.300 0.067 0.000 1.038 30 V CB -0.865 31.006 31.823 0.080 0.000 0.651 30 V HN 0.518 nan 8.190 nan 0.000 0.450 31 H N 0.408 119.491 119.070 0.022 0.000 2.352 31 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 31 H C 2.463 177.808 175.328 0.029 0.000 1.097 31 H CA 2.312 58.375 56.048 0.024 0.000 1.311 31 H CB -0.129 29.648 29.762 0.025 0.000 1.377 31 H HN 0.246 nan 8.280 nan 0.000 0.504 32 R N -0.080 120.414 120.500 -0.010 0.000 2.073 32 R HA -0.044 4.295 4.340 -0.001 0.000 0.229 32 R C 2.327 178.613 176.300 -0.023 0.000 1.120 32 R CA 1.160 57.226 56.100 -0.057 0.000 0.967 32 R CB -0.325 29.973 30.300 -0.004 0.000 0.862 32 R HN 0.387 nan 8.270 nan 0.000 0.436 33 L N 0.935 122.167 121.223 0.015 0.000 2.265 33 L HA -0.140 4.200 4.340 -0.001 0.000 0.215 33 L C 2.036 178.967 176.870 0.101 0.000 1.117 33 L CA 0.824 55.694 54.840 0.049 0.000 0.782 33 L CB -0.030 42.053 42.059 0.040 0.000 0.914 33 L HN 0.288 nan 8.230 nan 0.000 0.441 34 L N -1.438 119.817 121.223 0.054 0.000 2.446 34 L HA -0.044 4.296 4.340 -0.001 0.000 0.219 34 L C 2.509 179.473 176.870 0.157 0.000 1.116 34 L CA 0.409 55.306 54.840 0.097 0.000 0.844 34 L CB -0.185 41.869 42.059 -0.008 0.000 0.970 34 L HN 0.156 nan 8.230 nan 0.000 0.457 35 R N 0.228 120.746 120.500 0.031 0.000 2.066 35 R HA -0.013 4.327 4.340 -0.001 0.000 0.224 35 R C 1.229 177.544 176.300 0.025 0.000 1.122 35 R CA 0.616 56.715 56.100 -0.002 0.000 0.974 35 R CB -0.093 30.156 30.300 -0.086 0.000 0.871 35 R HN 0.101 nan 8.270 nan 0.000 0.435 36 K N 0.796 121.213 120.400 0.028 0.000 3.025 36 K HA 0.042 4.361 4.320 -0.001 0.000 0.260 36 K C 0.470 177.087 176.600 0.029 0.000 1.023 36 K CA 0.154 56.452 56.287 0.018 0.000 1.194 36 K CB 0.456 32.965 32.500 0.015 0.000 1.094 36 K HN 0.359 nan 8.250 nan 0.000 0.460 37 G N -0.097 108.712 108.800 0.014 0.000 3.873 37 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.232 37 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.232 37 G C -0.113 174.501 174.900 -0.476 0.000 1.097 37 G CA -0.534 44.447 45.100 -0.198 0.000 0.889 37 G HN 0.467 nan 8.290 nan 0.000 0.532 38 N N -0.543 118.037 118.700 -0.200 0.000 2.721 38 N HA -0.269 4.470 4.740 -0.001 0.000 0.249 38 N C 0.714 176.111 175.510 -0.188 0.000 1.072 38 N CA 0.477 53.431 53.050 -0.159 0.000 0.710 38 N CB -0.965 37.432 38.487 -0.149 0.000 0.993 38 N HN 0.463 nan 8.380 nan 0.000 0.547 39 Y N -0.229 120.065 120.300 -0.010 0.000 2.220 39 Y HA 0.133 4.683 4.550 -0.000 0.000 0.291 39 Y C 1.549 177.446 175.900 -0.005 0.000 1.129 39 Y CA 1.450 59.547 58.100 -0.005 0.000 1.161 39 Y CB 0.278 38.737 38.460 -0.002 0.000 0.997 39 Y HN 0.407 nan 8.280 nan 0.000 0.522 40 A N -1.171 121.732 122.820 0.140 0.000 2.609 40 A HA 0.392 4.712 4.320 -0.001 0.000 0.291 40 A C 0.639 178.249 177.584 0.044 0.000 1.096 40 A CA -0.615 51.465 52.037 0.072 0.000 0.684 40 A CB 0.860 19.902 19.000 0.070 0.000 1.282 40 A HN -0.005 nan 8.150 nan 0.000 0.412 41 E N -0.174 120.042 120.200 0.027 0.000 2.130 41 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 41 E C 0.334 176.946 176.600 0.020 0.000 0.998 41 E CA 1.312 57.722 56.400 0.017 0.000 0.806 41 E CB 0.098 29.806 29.700 0.013 0.000 0.738 41 E HN 0.431 nan 8.360 nan 0.000 0.459 42 R N -0.380 120.138 120.500 0.029 0.000 2.510 42 R HA 0.272 4.611 4.340 -0.001 0.000 0.294 42 R C -1.244 175.083 176.300 0.045 0.000 1.056 42 R CA -0.318 55.802 56.100 0.033 0.000 0.918 42 R CB 1.804 32.122 30.300 0.030 0.000 1.187 42 R HN -0.196 nan 8.270 nan 0.000 0.437 43 V N 2.795 122.741 119.914 0.053 0.000 2.686 43 V HA 0.512 4.632 4.120 -0.001 0.000 0.295 43 V C 1.192 177.358 176.094 0.119 0.000 1.057 43 V CA -0.408 61.938 62.300 0.078 0.000 1.012 43 V CB 1.566 33.423 31.823 0.057 0.000 1.006 43 V HN 0.908 nan 8.190 nan 0.000 0.477 44 G N 1.601 110.464 108.800 0.104 0.000 2.588 44 G HA2 0.456 4.416 3.960 -0.001 0.000 0.278 44 G HA3 0.456 4.416 3.960 -0.001 0.000 0.278 44 G C 0.799 175.758 174.900 0.099 0.000 1.307 44 G CA 0.152 45.303 45.100 0.084 0.000 1.016 44 G HN 1.007 nan 8.290 nan 0.000 0.503 45 A N -1.327 121.507 122.820 0.023 0.000 2.014 45 A HA 0.381 4.700 4.320 -0.001 0.000 0.210 45 A C 2.237 179.786 177.584 -0.059 0.000 1.188 45 A CA 1.477 53.473 52.037 -0.068 0.000 0.731 45 A CB -0.103 18.864 19.000 -0.055 0.000 0.858 45 A HN 0.940 nan 8.150 nan 0.000 0.464 46 G N -0.840 107.961 108.800 0.002 0.000 2.662 46 G HA2 0.281 4.241 3.960 -0.001 0.000 0.212 46 G HA3 0.281 4.241 3.960 -0.001 0.000 0.212 46 G C 1.515 176.465 174.900 0.082 0.000 1.141 46 G CA 1.035 46.157 45.100 0.036 0.000 0.797 46 G HN 0.603 nan 8.290 nan 0.000 0.531 47 A N 2.149 125.008 122.820 0.064 0.000 1.877 47 A HA 0.038 4.358 4.320 -0.001 0.000 0.216 47 A C 0.846 178.493 177.584 0.104 0.000 1.186 47 A CA 1.806 53.885 52.037 0.070 0.000 0.620 47 A CB -1.077 17.940 19.000 0.028 0.000 0.822 47 A HN 0.358 nan 8.150 nan 0.000 0.443 48 P HA -0.076 nan 4.420 nan 0.000 0.222 48 P C 1.468 178.828 177.300 0.100 0.000 1.147 48 P CA 1.332 64.501 63.100 0.114 0.000 0.790 48 P CB -0.160 31.632 31.700 0.154 0.000 0.780 49 V N -1.004 118.961 119.914 0.085 0.000 2.273 49 V HA -0.220 3.900 4.120 -0.001 0.000 0.242 49 V C 2.563 178.715 176.094 0.097 0.000 1.035 49 V CA 1.414 63.756 62.300 0.071 0.000 1.013 49 V CB -1.655 30.192 31.823 0.040 0.000 0.652 49 V HN -0.065 nan 8.190 nan 0.000 0.452 50 Y N 0.753 121.059 120.300 0.009 0.000 2.040 50 Y HA -0.317 4.232 4.550 -0.000 0.000 0.275 50 Y C 2.359 178.270 175.900 0.018 0.000 1.171 50 Y CA 2.216 60.319 58.100 0.006 0.000 1.123 50 Y CB -0.517 37.943 38.460 -0.000 0.000 0.963 50 Y HN 0.180 nan 8.280 nan 0.000 0.493 51 L N 0.413 121.826 121.223 0.316 0.000 2.017 51 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 51 L C 2.477 179.445 176.870 0.163 0.000 1.073 51 L CA 2.218 57.188 54.840 0.218 0.000 0.745 51 L CB -1.391 40.742 42.059 0.125 0.000 0.894 51 L HN 0.269 nan 8.230 nan 0.000 0.432 52 A N -0.661 122.251 122.820 0.153 0.000 1.986 52 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 52 A C 2.397 180.075 177.584 0.156 0.000 1.171 52 A CA 2.041 54.198 52.037 0.200 0.000 0.640 52 A CB -1.078 18.026 19.000 0.173 0.000 0.811 52 A HN 0.616 nan 8.150 nan 0.000 0.451 53 A N -0.760 122.087 122.820 0.045 0.000 1.898 53 A HA 0.137 4.457 4.320 -0.001 0.000 0.214 53 A C 2.187 179.745 177.584 -0.042 0.000 1.183 53 A CA 1.363 53.366 52.037 -0.056 0.000 0.622 53 A CB -0.839 18.080 19.000 -0.135 0.000 0.824 53 A HN 0.386 nan 8.150 nan 0.000 0.444 54 V N 0.528 120.454 119.914 0.020 0.000 2.252 54 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 54 V C 2.586 178.738 176.094 0.097 0.000 1.056 54 V CA 2.196 64.553 62.300 0.095 0.000 1.022 54 V CB -1.062 30.858 31.823 0.161 0.000 0.641 54 V HN 0.557 nan 8.190 nan 0.000 0.445 55 L N -0.128 121.155 121.223 0.100 0.000 1.989 55 L HA -0.252 4.088 4.340 -0.001 0.000 0.211 55 L C 2.645 179.428 176.870 -0.145 0.000 1.071 55 L CA 2.311 57.232 54.840 0.135 0.000 0.749 55 L CB -0.740 41.537 42.059 0.364 0.000 0.890 55 L HN 0.437 nan 8.230 nan 0.000 0.431 56 E N -0.330 119.547 120.200 -0.538 0.000 2.065 56 E HA -0.344 4.005 4.350 -0.001 0.000 0.201 56 E C 2.251 178.575 176.600 -0.460 0.000 1.016 56 E CA 2.036 57.782 56.400 -1.091 0.000 0.818 56 E CB -0.382 28.853 29.700 -0.775 0.000 0.749 56 E HN 0.427 nan 8.360 nan 0.000 0.453 57 Y N 1.111 121.234 120.300 -0.296 0.000 2.081 57 Y HA -0.254 4.295 4.550 -0.001 0.000 0.280 57 Y C 1.984 177.808 175.900 -0.128 0.000 1.163 57 Y CA 2.089 60.082 58.100 -0.178 0.000 1.135 57 Y CB -0.552 37.834 38.460 -0.124 0.000 0.970 57 Y HN 0.088 nan 8.280 nan 0.000 0.498 58 L N -0.713 120.295 121.223 -0.357 0.000 2.046 58 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 58 L C 2.350 179.057 176.870 -0.272 0.000 1.077 58 L CA 1.818 56.428 54.840 -0.383 0.000 0.747 58 L CB -0.998 40.992 42.059 -0.114 0.000 0.896 58 L HN 0.258 nan 8.230 nan 0.000 0.432 59 T N 0.034 114.482 114.554 -0.176 0.000 2.622 59 T HA -0.260 4.090 4.350 -0.001 0.000 0.266 59 T C 2.027 176.649 174.700 -0.129 0.000 1.047 59 T CA 1.508 63.561 62.100 -0.080 0.000 1.159 59 T CB -0.498 68.375 68.868 0.008 0.000 0.863 59 T HN 0.444 nan 8.240 nan 0.000 0.422 60 A N 1.443 124.145 122.820 -0.195 0.000 1.908 60 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 60 A C 2.247 179.721 177.584 -0.183 0.000 1.181 60 A CA 2.148 54.091 52.037 -0.157 0.000 0.627 60 A CB -0.752 18.162 19.000 -0.143 0.000 0.818 60 A HN 0.515 nan 8.150 nan 0.000 0.445 61 E N 0.490 120.487 120.200 -0.339 0.000 2.058 61 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 61 E C 1.700 178.188 176.600 -0.187 0.000 0.997 61 E CA 1.822 58.013 56.400 -0.349 0.000 0.801 61 E CB -0.399 28.895 29.700 -0.677 0.000 0.746 61 E HN 0.663 nan 8.360 nan 0.000 0.450 62 I N -0.022 120.454 120.570 -0.158 0.000 2.110 62 I HA -0.266 3.904 4.170 -0.001 0.000 0.236 62 I C 2.464 178.550 176.117 -0.053 0.000 1.068 62 I CA 0.999 62.250 61.300 -0.082 0.000 1.333 62 I CB -0.482 37.486 38.000 -0.053 0.000 1.054 62 I HN 0.129 nan 8.210 nan 0.000 0.402 63 L N 0.659 121.854 121.223 -0.047 0.000 2.064 63 L HA -0.299 4.040 4.340 -0.001 0.000 0.216 63 L C 2.623 179.475 176.870 -0.030 0.000 1.077 63 L CA 1.631 56.456 54.840 -0.025 0.000 0.766 63 L CB -0.638 41.409 42.059 -0.019 0.000 0.890 63 L HN 0.324 nan 8.230 nan 0.000 0.435 64 E N 0.690 120.862 120.200 -0.047 0.000 2.023 64 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 64 E C 2.052 178.632 176.600 -0.033 0.000 1.003 64 E CA 1.722 58.098 56.400 -0.039 0.000 0.809 64 E CB -0.352 29.321 29.700 -0.046 0.000 0.755 64 E HN 0.436 nan 8.360 nan 0.000 0.449 65 L N -0.216 120.986 121.223 -0.035 0.000 2.217 65 L HA 0.018 4.357 4.340 -0.001 0.000 0.211 65 L C 2.431 179.289 176.870 -0.019 0.000 1.107 65 L CA 0.829 55.654 54.840 -0.025 0.000 0.783 65 L CB -0.447 41.598 42.059 -0.023 0.000 0.919 65 L HN 0.203 nan 8.230 nan 0.000 0.442 66 A N 0.525 123.336 122.820 -0.014 0.000 1.872 66 A HA -0.037 4.283 4.320 -0.001 0.000 0.214 66 A C 2.448 180.011 177.584 -0.036 0.000 1.187 66 A CA 1.448 53.487 52.037 0.004 0.000 0.614 66 A CB -1.268 17.747 19.000 0.025 0.000 0.826 66 A HN 0.378 nan 8.150 nan 0.000 0.442 67 G N 0.609 109.385 108.800 -0.040 0.000 2.514 67 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.217 67 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.217 67 G C 1.351 176.196 174.900 -0.090 0.000 1.198 67 G CA 1.286 46.349 45.100 -0.061 0.000 0.780 67 G HN 0.544 nan 8.290 nan 0.000 0.565 68 N N 1.484 120.144 118.700 -0.066 0.000 2.149 68 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 68 N C 2.417 177.874 175.510 -0.087 0.000 1.019 68 N CA 1.445 54.457 53.050 -0.064 0.000 0.857 68 N CB -0.706 37.757 38.487 -0.040 0.000 0.997 68 N HN 0.366 nan 8.380 nan 0.000 0.426 69 A N 1.083 123.848 122.820 -0.092 0.000 1.877 69 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 69 A C 2.372 179.794 177.584 -0.269 0.000 1.186 69 A CA 2.020 53.997 52.037 -0.099 0.000 0.620 69 A CB -0.946 18.042 19.000 -0.020 0.000 0.822 69 A HN 0.325 nan 8.150 nan 0.000 0.443 70 A N -0.585 121.937 122.820 -0.498 0.000 2.019 70 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 70 A C 2.234 179.593 177.584 -0.375 0.000 1.164 70 A CA 1.545 53.050 52.037 -0.887 0.000 0.644 70 A CB -0.378 18.234 19.000 -0.647 0.000 0.805 70 A HN 0.570 nan 8.150 nan 0.000 0.449 71 R N -0.513 119.861 120.500 -0.211 0.000 2.080 71 R HA -0.033 4.307 4.340 -0.001 0.000 0.222 71 R C 1.428 177.679 176.300 -0.082 0.000 1.107 71 R CA 1.099 57.131 56.100 -0.113 0.000 0.980 71 R CB -0.257 29.996 30.300 -0.078 0.000 0.879 71 R HN 0.437 nan 8.270 nan 0.000 0.439 72 D N 0.635 120.988 120.400 -0.080 0.000 2.182 72 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 72 D C 0.903 177.184 176.300 -0.030 0.000 0.986 72 D CA 1.058 55.032 54.000 -0.044 0.000 0.847 72 D CB -0.140 40.641 40.800 -0.033 0.000 0.942 72 D HN 0.197 nan 8.370 nan 0.000 0.467 73 N N 0.602 119.277 118.700 -0.043 0.000 2.322 73 N HA 0.003 4.743 4.740 -0.001 0.000 0.194 73 N C -0.312 175.203 175.510 0.008 0.000 1.126 73 N CA 0.094 53.148 53.050 0.006 0.000 0.845 73 N CB 0.583 39.114 38.487 0.074 0.000 0.976 73 N HN 0.188 nan 8.380 nan 0.000 0.475 74 K N 0.287 120.674 120.400 -0.023 0.000 3.181 74 K HA -0.162 4.157 4.320 -0.001 0.000 0.269 74 K C -0.669 175.930 176.600 -0.002 0.000 1.097 74 K CA 0.753 57.033 56.287 -0.012 0.000 0.783 74 K CB -1.171 31.329 32.500 0.001 0.000 1.267 74 K HN 0.238 nan 8.250 nan 0.000 0.484 75 K N -1.176 119.210 120.400 -0.022 0.000 2.480 75 K HA 0.363 4.683 4.320 -0.001 0.000 0.258 75 K C 0.643 177.233 176.600 -0.016 0.000 0.990 75 K CA -0.825 55.466 56.287 0.007 0.000 0.857 75 K CB 1.731 34.280 32.500 0.083 0.000 1.384 75 K HN -0.024 nan 8.250 nan 0.000 0.446 76 T N 0.589 115.150 114.554 0.012 0.000 2.837 76 T HA 0.060 4.409 4.350 -0.001 0.000 0.248 76 T C 0.351 175.064 174.700 0.021 0.000 1.033 76 T CA 0.701 62.805 62.100 0.007 0.000 1.150 76 T CB 0.047 68.922 68.868 0.012 0.000 0.865 76 T HN 0.284 nan 8.240 nan 0.000 0.425 77 R N 1.312 121.844 120.500 0.053 0.000 2.298 77 R HA 0.398 4.737 4.340 -0.001 0.000 0.310 77 R C -0.561 175.831 176.300 0.152 0.000 1.068 77 R CA -0.225 55.919 56.100 0.073 0.000 0.957 77 R CB 0.556 30.891 30.300 0.059 0.000 1.003 77 R HN 0.340 nan 8.270 nan 0.000 0.454 78 I N 5.621 126.280 120.570 0.149 0.000 2.505 78 I HA 0.007 4.176 4.170 -0.001 0.000 0.287 78 I C 0.559 176.798 176.117 0.203 0.000 1.104 78 I CA -0.003 61.472 61.300 0.291 0.000 1.387 78 I CB 0.127 38.217 38.000 0.150 0.000 1.404 78 I HN 0.475 nan 8.210 nan 0.000 0.528 79 I N 5.320 125.965 120.570 0.125 0.000 2.947 79 I HA 0.518 4.688 4.170 -0.001 0.000 0.314 79 I C -2.027 173.981 176.117 -0.183 0.000 1.028 79 I CA -2.187 59.026 61.300 -0.146 0.000 1.077 79 I CB 0.014 37.866 38.000 -0.247 0.000 1.274 79 I HN 0.206 nan 8.210 nan 0.000 0.485 80 P HA -0.276 nan 4.420 nan 0.000 0.218 80 P C 1.566 178.808 177.300 -0.096 0.000 1.165 80 P CA 1.847 64.898 63.100 -0.081 0.000 0.922 80 P CB -0.089 31.570 31.700 -0.069 0.000 0.794 81 R N -0.555 119.845 120.500 -0.168 0.000 2.119 81 R HA -0.219 4.121 4.340 -0.001 0.000 0.246 81 R C 2.209 178.485 176.300 -0.040 0.000 1.146 81 R CA 2.015 58.041 56.100 -0.124 0.000 0.962 81 R CB -1.638 28.567 30.300 -0.158 0.000 0.863 81 R HN 0.412 nan 8.270 nan 0.000 0.442 82 H N -0.616 118.453 119.070 -0.002 0.000 2.353 82 H HA -0.072 4.484 4.556 -0.001 0.000 0.300 82 H C 2.024 177.349 175.328 -0.005 0.000 1.090 82 H CA 1.421 57.468 56.048 -0.003 0.000 1.327 82 H CB -0.095 29.665 29.762 -0.003 0.000 1.383 82 H HN 0.134 nan 8.280 nan 0.000 0.508 83 L N 0.308 121.592 121.223 0.101 0.000 2.046 83 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 83 L C 2.698 179.587 176.870 0.032 0.000 1.077 83 L CA 1.270 56.140 54.840 0.051 0.000 0.747 83 L CB -0.256 41.820 42.059 0.029 0.000 0.896 83 L HN 0.271 nan 8.230 nan 0.000 0.432 84 Q N 0.427 120.240 119.800 0.022 0.000 2.049 84 Q HA -0.151 4.188 4.340 -0.001 0.000 0.198 84 Q C 2.216 178.230 176.000 0.023 0.000 0.971 84 Q CA 1.499 57.311 55.803 0.015 0.000 0.833 84 Q CB -0.255 28.485 28.738 0.004 0.000 0.896 84 Q HN 0.404 nan 8.270 nan 0.000 0.434 85 L N 0.050 121.295 121.223 0.037 0.000 2.129 85 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 85 L C 2.283 179.172 176.870 0.032 0.000 1.087 85 L CA 1.015 55.880 54.840 0.041 0.000 0.757 85 L CB -0.645 41.454 42.059 0.067 0.000 0.896 85 L HN 0.367 nan 8.230 nan 0.000 0.434 86 A N -0.381 122.460 122.820 0.034 0.000 1.826 86 A HA -0.133 4.187 4.320 -0.001 0.000 0.214 86 A C 2.277 179.867 177.584 0.009 0.000 1.212 86 A CA 1.522 53.570 52.037 0.018 0.000 0.605 86 A CB -0.980 18.030 19.000 0.017 0.000 0.861 86 A HN 0.083 nan 8.150 nan 0.000 0.447 87 V N 0.636 120.555 119.914 0.009 0.000 2.250 87 V HA -0.303 3.816 4.120 -0.001 0.000 0.250 87 V C 2.809 178.906 176.094 0.006 0.000 1.060 87 V CA 2.389 64.691 62.300 0.004 0.000 1.030 87 V CB -0.866 30.960 31.823 0.005 0.000 0.643 87 V HN 0.462 nan 8.190 nan 0.000 0.445 88 R N -0.095 120.410 120.500 0.008 0.000 2.115 88 R HA -0.032 4.308 4.340 -0.001 0.000 0.226 88 R C 2.016 178.321 176.300 0.008 0.000 1.100 88 R CA 0.892 56.996 56.100 0.008 0.000 0.980 88 R CB -1.003 29.302 30.300 0.008 0.000 0.875 88 R HN 0.543 nan 8.270 nan 0.000 0.445 89 N N 1.171 119.876 118.700 0.009 0.000 2.270 89 N HA -0.107 4.633 4.740 -0.001 0.000 0.181 89 N C 0.140 175.654 175.510 0.006 0.000 1.016 89 N CA 0.523 53.578 53.050 0.008 0.000 0.870 89 N CB -0.218 38.275 38.487 0.009 0.000 0.979 89 N HN 0.209 nan 8.380 nan 0.000 0.431 90 D N 0.822 121.225 120.400 0.005 0.000 2.399 90 D HA -0.010 4.629 4.640 -0.001 0.000 0.241 90 D C 1.153 177.457 176.300 0.006 0.000 1.133 90 D CA 0.085 54.087 54.000 0.004 0.000 0.890 90 D CB 1.072 41.872 40.800 -0.000 0.000 1.201 90 D HN -0.068 nan 8.370 nan 0.000 0.432 91 E N 2.198 122.402 120.200 0.007 0.000 2.001 91 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 91 E C 1.544 178.151 176.600 0.011 0.000 0.994 91 E CA 1.118 57.523 56.400 0.009 0.000 0.815 91 E CB 0.046 29.752 29.700 0.011 0.000 0.770 91 E HN 0.635 nan 8.360 nan 0.000 0.453 92 E N 0.623 120.831 120.200 0.013 0.000 2.028 92 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 92 E C 2.443 179.051 176.600 0.014 0.000 0.988 92 E CA 0.586 56.996 56.400 0.017 0.000 0.799 92 E CB -0.134 29.581 29.700 0.025 0.000 0.755 92 E HN 0.138 nan 8.360 nan 0.000 0.447 93 L N 1.382 122.609 121.223 0.007 0.000 2.021 93 L HA -0.295 4.044 4.340 -0.001 0.000 0.215 93 L C 2.491 179.365 176.870 0.006 0.000 1.074 93 L CA 1.524 56.365 54.840 0.002 0.000 0.760 93 L CB -0.693 41.361 42.059 -0.009 0.000 0.889 93 L HN 0.219 nan 8.230 nan 0.000 0.433 94 N N 0.290 118.994 118.700 0.006 0.000 2.132 94 N HA -0.271 4.469 4.740 -0.001 0.000 0.191 94 N C 1.836 177.351 175.510 0.009 0.000 1.015 94 N CA 1.639 54.694 53.050 0.007 0.000 0.864 94 N CB -0.105 38.386 38.487 0.007 0.000 1.006 94 N HN 0.139 nan 8.380 nan 0.000 0.430 95 K N 0.025 120.431 120.400 0.011 0.000 2.031 95 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 95 K C 1.979 178.588 176.600 0.014 0.000 1.049 95 K CA 0.885 57.180 56.287 0.013 0.000 0.939 95 K CB -0.538 31.970 32.500 0.014 0.000 0.717 95 K HN 0.312 nan 8.250 nan 0.000 0.438 96 L N 1.620 122.853 121.223 0.015 0.000 2.017 96 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 96 L C 1.087 177.966 176.870 0.016 0.000 1.073 96 L CA 1.633 56.484 54.840 0.018 0.000 0.745 96 L CB -0.385 41.685 42.059 0.019 0.000 0.894 96 L HN 0.099 nan 8.230 nan 0.000 0.432 97 L N 0.516 121.746 121.223 0.012 0.000 2.648 97 L HA 0.259 4.599 4.340 -0.001 0.000 0.238 97 L C 1.571 178.447 176.870 0.011 0.000 1.316 97 L CA 0.101 54.948 54.840 0.012 0.000 1.241 97 L CB -0.551 41.514 42.059 0.009 0.000 1.499 97 L HN 0.309 nan 8.230 nan 0.000 0.411 98 G N 0.591 109.398 108.800 0.011 0.000 2.417 98 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.212 98 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.212 98 G C 1.512 176.417 174.900 0.009 0.000 1.187 98 G CA -0.089 45.017 45.100 0.010 0.000 0.804 98 G HN 0.351 nan 8.290 nan 0.000 0.534 99 R N 0.229 120.735 120.500 0.010 0.000 2.310 99 R HA 0.183 4.523 4.340 -0.001 0.000 0.202 99 R C -0.081 176.224 176.300 0.009 0.000 0.933 99 R CA -0.042 56.064 56.100 0.010 0.000 1.054 99 R CB -0.027 30.280 30.300 0.011 0.000 0.985 99 R HN 0.237 nan 8.270 nan 0.000 0.489 100 V N 2.197 122.116 119.914 0.010 0.000 2.481 100 V HA 0.187 4.307 4.120 -0.001 0.000 0.286 100 V C 0.472 176.570 176.094 0.007 0.000 1.042 100 V CA -0.416 61.890 62.300 0.009 0.000 0.928 100 V CB 1.691 33.521 31.823 0.011 0.000 0.986 100 V HN 0.239 nan 8.190 nan 0.000 0.462 101 T N 2.933 117.491 114.554 0.006 0.000 2.807 101 T HA 0.740 5.089 4.350 -0.001 0.000 0.279 101 T C -0.642 174.060 174.700 0.002 0.000 0.993 101 T CA -0.544 61.558 62.100 0.003 0.000 0.970 101 T CB 1.256 70.126 68.868 0.002 0.000 0.950 101 T HN 0.301 nan 8.240 nan 0.000 0.441 102 I N 2.727 123.297 120.570 0.000 0.000 2.342 102 I HA 0.484 4.654 4.170 -0.001 0.000 0.291 102 I C 1.024 177.138 176.117 -0.006 0.000 1.010 102 I CA -0.886 60.412 61.300 -0.002 0.000 1.308 102 I CB 1.119 39.118 38.000 -0.002 0.000 1.400 102 I HN 0.914 nan 8.210 nan 0.000 0.488 103 A N 6.142 128.958 122.820 -0.007 0.000 2.520 103 A HA 0.104 4.423 4.320 -0.001 0.000 0.245 103 A C 0.757 178.331 177.584 -0.017 0.000 1.072 103 A CA 0.014 52.045 52.037 -0.010 0.000 0.761 103 A CB 0.100 19.095 19.000 -0.009 0.000 1.004 103 A HN 0.846 nan 8.150 nan 0.000 0.499 104 Q N 0.447 120.236 119.800 -0.019 0.000 2.475 104 Q HA -0.212 4.128 4.340 -0.001 0.000 0.280 104 Q C 1.121 177.103 176.000 -0.031 0.000 1.234 104 Q CA 1.134 56.921 55.803 -0.026 0.000 0.873 104 Q CB -2.065 26.653 28.738 -0.034 0.000 1.256 104 Q HN 1.242 nan 8.270 nan 0.000 0.475 105 G N -0.380 108.407 108.800 -0.022 0.000 2.408 105 G HA2 0.220 4.179 3.960 -0.001 0.000 0.215 105 G HA3 0.220 4.179 3.960 -0.001 0.000 0.215 105 G C 0.981 175.871 174.900 -0.017 0.000 1.156 105 G CA 1.092 46.181 45.100 -0.019 0.000 0.793 105 G HN 1.002 nan 8.290 nan 0.000 0.535 106 G N -1.453 107.338 108.800 -0.014 0.000 2.539 106 G HA2 0.091 4.051 3.960 -0.001 0.000 0.256 106 G HA3 0.091 4.051 3.960 -0.001 0.000 0.256 106 G C -0.250 174.648 174.900 -0.004 0.000 1.233 106 G CA 0.520 45.614 45.100 -0.010 0.000 0.936 106 G HN 1.583 nan 8.290 nan 0.000 0.571 107 V N -0.416 119.498 119.914 -0.001 0.000 3.147 107 V HA 0.599 4.718 4.120 -0.001 0.000 0.299 107 V C -0.178 175.919 176.094 0.005 0.000 1.302 107 V CA -0.616 61.685 62.300 0.002 0.000 1.015 107 V CB 1.742 33.566 31.823 0.002 0.000 1.086 107 V HN 1.137 nan 8.190 nan 0.000 0.437 108 L N 6.565 127.792 121.223 0.007 0.000 2.477 108 L HA 0.314 4.654 4.340 -0.001 0.000 0.272 108 L C -1.850 175.024 176.870 0.007 0.000 1.157 108 L CA -1.258 53.587 54.840 0.008 0.000 0.889 108 L CB 0.512 42.575 42.059 0.008 0.000 1.158 108 L HN 0.550 nan 8.230 nan 0.000 0.473 109 P HA 0.075 nan 4.420 nan 0.000 0.265 109 P C -0.908 176.395 177.300 0.006 0.000 1.222 109 P CA 0.039 63.143 63.100 0.006 0.000 0.767 109 P CB 0.546 32.250 31.700 0.007 0.000 0.801 110 N N 3.579 122.282 118.700 0.005 0.000 2.699 110 N HA 0.289 5.029 4.740 -0.001 0.000 0.271 110 N C -1.229 174.283 175.510 0.004 0.000 1.216 110 N CA -0.370 52.682 53.050 0.004 0.000 0.844 110 N CB 0.439 38.928 38.487 0.004 0.000 1.462 110 N HN 0.163 nan 8.380 nan 0.000 0.555 111 I N 1.549 122.121 120.570 0.003 0.000 2.440 111 I HA 0.271 4.441 4.170 -0.001 0.000 0.294 111 I C 0.553 176.672 176.117 0.003 0.000 0.995 111 I CA -0.826 60.476 61.300 0.003 0.000 1.306 111 I CB 1.173 39.175 38.000 0.003 0.000 1.407 111 I HN 0.271 nan 8.210 nan 0.000 0.501 112 Q N 3.215 123.017 119.800 0.003 0.000 2.311 112 Q HA 0.017 4.356 4.340 -0.001 0.000 0.272 112 Q C 0.507 176.508 176.000 0.002 0.000 1.012 112 Q CA 0.203 56.007 55.803 0.002 0.000 0.891 112 Q CB 1.043 29.782 28.738 0.002 0.000 1.201 112 Q HN 0.600 nan 8.270 nan 0.000 0.391 113 S N 2.507 118.208 115.700 0.002 0.000 3.033 113 S HA 0.152 4.622 4.470 -0.001 0.000 0.258 113 S C 0.649 175.250 174.600 0.002 0.000 1.207 113 S CA -0.238 57.963 58.200 0.002 0.000 1.248 113 S CB -0.314 62.888 63.200 0.002 0.000 0.932 113 S HN 0.452 nan 8.310 nan 0.000 0.472 114 V N 0.438 120.353 119.914 0.002 0.000 3.408 114 V HA 0.205 4.325 4.120 -0.001 0.000 0.263 114 V C 1.251 177.346 176.094 0.002 0.000 1.503 114 V CA 0.101 62.402 62.300 0.002 0.000 1.046 114 V CB 0.143 31.967 31.823 0.002 0.000 0.851 114 V HN 0.494 nan 8.190 nan 0.000 0.435 115 L N -0.102 121.122 121.223 0.002 0.000 2.554 115 L HA 0.343 4.682 4.340 -0.001 0.000 0.225 115 L C 0.650 177.521 176.870 0.002 0.000 1.104 115 L CA 0.252 55.093 54.840 0.002 0.000 0.866 115 L CB -0.028 42.032 42.059 0.002 0.000 1.047 115 L HN 0.183 nan 8.230 nan 0.000 0.468 116 L N 1.287 122.511 121.223 0.002 0.000 2.453 116 L HA 0.093 4.433 4.340 -0.001 0.000 0.272 116 L C -0.757 176.114 176.870 0.002 0.000 1.182 116 L CA -1.331 53.510 54.840 0.002 0.000 0.858 116 L CB -0.350 41.710 42.059 0.002 0.000 1.120 116 L HN -0.055 nan 8.230 nan 0.000 0.474 117 P HA -0.222 nan 4.420 nan 0.000 0.231 117 P C 0.499 177.800 177.300 0.001 0.000 0.994 117 P CA 0.963 64.064 63.100 0.001 0.000 1.035 117 P CB 0.262 31.963 31.700 0.001 0.000 0.646 118 K N -2.014 118.387 120.400 0.001 0.000 2.638 118 K HA 0.231 4.550 4.320 -0.001 0.000 0.207 118 K C 0.944 177.545 176.600 0.001 0.000 1.429 118 K CA 0.544 56.831 56.287 0.001 0.000 0.957 118 K CB -0.046 32.454 32.500 0.001 0.000 1.733 118 K HN 0.167 nan 8.250 nan 0.000 0.474 119 K N 0.000 120.401 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543