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 2p1b_1_B DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.862 176.000 -0.229 0.000 1.003 15 Q CA 0.000 55.707 55.803 -0.161 0.000 1.022 15 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 16 N N 0.334 118.764 118.700 -0.450 0.000 2.410 16 N HA 0.588 5.328 4.740 0.000 0.000 0.287 16 N C -2.086 173.072 175.510 -0.586 0.000 1.044 16 N CA -0.123 52.721 53.050 -0.343 0.000 0.881 16 N CB 1.085 39.474 38.487 -0.164 0.000 1.405 16 N HN 0.413 nan 8.380 nan 0.000 0.490 17 Y N 1.342 121.683 120.300 0.068 0.000 2.524 17 Y HA 0.421 4.971 4.550 0.000 0.000 0.344 17 Y C 0.068 176.064 175.900 0.160 0.000 1.012 17 Y CA -1.253 56.896 58.100 0.082 0.000 1.068 17 Y CB 1.446 39.928 38.460 0.036 0.000 1.249 17 Y HN 0.350 nan 8.280 nan 0.000 0.468 18 L N 3.401 124.800 121.223 0.294 0.000 2.439 18 L HA 0.271 4.611 4.340 0.000 0.000 0.269 18 L C -1.137 175.943 176.870 0.351 0.000 1.179 18 L CA 0.164 55.147 54.840 0.239 0.000 0.828 18 L CB 0.694 42.838 42.059 0.141 0.000 1.106 18 L HN 0.784 nan 8.230 nan 0.000 0.467 19 F N 3.347 123.371 119.950 0.123 0.000 2.615 19 F HA 0.695 5.222 4.527 0.000 0.000 0.312 19 F C -0.545 175.271 175.800 0.028 0.000 1.119 19 F CA -0.334 57.741 58.000 0.125 0.000 0.979 19 F CB 1.845 40.946 39.000 0.168 0.000 1.266 19 F HN 0.471 nan 8.300 nan 0.000 0.444 20 G N 2.431 110.594 108.800 -1.062 0.000 2.677 20 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 20 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 20 G C -1.842 172.540 174.900 -0.864 0.000 1.435 20 G CA -0.465 44.057 45.100 -0.964 0.000 0.826 20 G HN 1.149 nan 8.290 nan 0.000 0.491 21 C N -0.924 117.993 119.300 -0.639 0.000 3.258 21 C HA 0.936 5.396 4.460 0.000 0.000 0.376 21 C C -0.674 174.219 174.990 -0.160 0.000 1.869 21 C CA -0.995 57.754 59.018 -0.448 0.000 1.189 21 C CB 1.465 28.705 27.740 -0.832 0.000 2.230 21 C HN 0.981 nan 8.230 nan 0.000 0.432 22 E N -0.343 119.803 120.200 -0.089 0.000 2.366 22 E HA 0.768 5.118 4.350 0.000 0.000 0.278 22 E C -2.145 174.427 176.600 -0.046 0.000 0.923 22 E CA -0.498 55.873 56.400 -0.048 0.000 0.761 22 E CB 1.799 31.503 29.700 0.006 0.000 1.231 22 E HN 0.644 nan 8.360 nan 0.000 0.443 23 L N 3.352 124.519 121.223 -0.093 0.000 2.409 23 L HA 0.570 4.911 4.340 0.000 0.000 0.272 23 L C -1.174 175.667 176.870 -0.047 0.000 0.980 23 L CA -0.766 54.050 54.840 -0.039 0.000 0.826 23 L CB 1.823 43.861 42.059 -0.035 0.000 1.268 23 L HN 0.463 nan 8.230 nan 0.000 0.407 24 K N 2.119 122.518 120.400 -0.001 0.000 2.761 24 K HA 0.511 4.832 4.320 0.000 0.000 0.257 24 K C 0.404 177.022 176.600 0.031 0.000 1.053 24 K CA -0.324 55.969 56.287 0.010 0.000 1.035 24 K CB 1.784 34.283 32.500 -0.002 0.000 1.267 24 K HN 0.572 nan 8.250 nan 0.000 0.505 25 A N 2.121 124.966 122.820 0.041 0.000 1.629 25 A HA -0.388 3.932 4.320 0.000 0.000 0.323 25 A C 1.762 179.368 177.584 0.037 0.000 3.767 25 A CA 2.735 54.794 52.037 0.037 0.000 0.895 25 A CB -1.099 17.920 19.000 0.031 0.000 0.766 25 A HN 0.898 nan 8.150 nan 0.000 0.562 26 D N -0.384 120.036 120.400 0.033 0.000 2.411 26 D HA -0.015 4.625 4.640 0.000 0.000 0.226 26 D C 0.629 176.954 176.300 0.043 0.000 0.988 26 D CA 1.182 55.202 54.000 0.033 0.000 0.938 26 D CB -0.080 40.736 40.800 0.027 0.000 0.883 26 D HN 0.622 nan 8.370 nan 0.000 0.525 27 K N 0.354 120.784 120.400 0.052 0.000 2.535 27 K HA 0.203 4.523 4.320 0.000 0.000 0.251 27 K C -1.633 175.022 176.600 0.092 0.000 0.942 27 K CA -0.749 55.581 56.287 0.072 0.000 0.798 27 K CB 1.745 34.285 32.500 0.067 0.000 1.267 27 K HN -0.230 nan 8.250 nan 0.000 0.434 28 D N 0.979 121.456 120.400 0.127 0.000 2.497 28 D HA 0.273 4.913 4.640 0.000 0.000 0.243 28 D C -1.414 175.008 176.300 0.203 0.000 1.039 28 D CA -0.212 53.867 54.000 0.132 0.000 1.052 28 D CB 1.137 42.004 40.800 0.112 0.000 1.344 28 D HN 0.318 nan 8.370 nan 0.000 0.553 29 Y N 0.418 120.696 120.300 -0.038 0.000 2.361 29 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 29 Y C -0.746 175.043 175.900 -0.186 0.000 0.965 29 Y CA -0.461 57.644 58.100 0.009 0.000 1.091 29 Y CB 1.156 39.656 38.460 0.066 0.000 1.182 29 Y HN 0.255 nan 8.280 nan 0.000 0.450 30 H N 7.398 126.039 119.070 -0.715 0.000 2.786 30 H HA 0.165 4.721 4.556 0.000 0.000 0.284 30 H C -1.309 173.733 175.328 -0.477 0.000 1.104 30 H CA -0.590 55.211 56.048 -0.411 0.000 1.339 30 H CB 0.812 30.428 29.762 -0.244 0.000 1.427 30 H HN 0.605 nan 8.280 nan 0.000 0.497 31 F N 5.567 125.340 119.950 -0.295 0.000 2.434 31 F HA 0.154 4.681 4.527 0.000 0.000 0.358 31 F C 0.081 175.802 175.800 -0.133 0.000 1.136 31 F CA -0.491 57.420 58.000 -0.148 0.000 1.157 31 F CB 0.107 39.067 39.000 -0.067 0.000 1.167 31 F HN 0.354 nan 8.300 nan 0.000 0.539 32 K N 4.220 124.323 120.400 -0.496 0.000 2.426 32 K HA 0.716 5.036 4.320 0.000 0.000 0.251 32 K C -1.770 174.535 176.600 -0.492 0.000 0.941 32 K CA -1.137 54.932 56.287 -0.364 0.000 0.808 32 K CB 2.321 34.700 32.500 -0.200 0.000 1.265 32 K HN 0.199 nan 8.250 nan 0.000 0.432 33 V N 3.247 122.930 119.914 -0.385 0.000 2.250 33 V HA 0.080 4.200 4.120 0.000 0.000 0.268 33 V C -0.822 175.121 176.094 -0.252 0.000 1.043 33 V CA -0.540 61.520 62.300 -0.400 0.000 0.814 33 V CB 0.100 31.568 31.823 -0.592 0.000 1.072 33 V HN 0.968 nan 8.190 nan 0.000 0.451 40 H N 0.834 119.969 119.070 0.110 0.000 2.679 40 H HA 0.421 4.977 4.556 0.000 0.000 0.369 40 H C -0.407 174.992 175.328 0.119 0.000 1.178 40 H CA 0.625 56.771 56.048 0.163 0.000 1.419 40 H CB 1.169 31.053 29.762 0.204 0.000 1.458 40 H HN 0.112 nan 8.280 nan 0.000 0.605 41 Q N 1.057 121.012 119.800 0.259 0.000 2.386 41 Q HA 0.260 4.600 4.340 0.000 0.000 0.274 41 Q C -1.870 174.097 176.000 -0.055 0.000 1.011 41 Q CA -0.767 55.091 55.803 0.092 0.000 0.867 41 Q CB 2.110 30.882 28.738 0.057 0.000 1.409 41 Q HN 0.442 nan 8.270 nan 0.000 0.395 42 L N 1.777 122.832 121.223 -0.280 0.000 2.301 42 L HA 0.681 5.021 4.340 0.000 0.000 0.278 42 L C -1.051 175.603 176.870 -0.361 0.000 1.022 42 L CA 0.140 54.584 54.840 -0.659 0.000 0.854 42 L CB 1.480 42.773 42.059 -1.277 0.000 1.226 42 L HN 0.508 nan 8.230 nan 0.000 0.429 43 S N 6.076 121.656 115.700 -0.200 0.000 2.399 43 S HA 0.503 4.973 4.470 0.000 0.000 0.301 43 S C -0.182 174.405 174.600 -0.021 0.000 1.093 43 S CA -0.659 57.505 58.200 -0.061 0.000 1.077 43 S CB -0.150 63.053 63.200 0.005 0.000 0.980 43 S HN 0.615 nan 8.310 nan 0.000 0.494 44 L N 5.942 127.157 121.223 -0.013 0.000 2.380 44 L HA 0.437 4.778 4.340 0.000 0.000 0.273 44 L C 1.482 178.400 176.870 0.079 0.000 1.138 44 L CA -0.718 54.142 54.840 0.033 0.000 0.832 44 L CB 0.540 42.584 42.059 -0.025 0.000 1.124 44 L HN 0.622 nan 8.230 nan 0.000 0.454 45 R N 1.281 121.822 120.500 0.068 0.000 1.835 45 R HA 0.260 4.600 4.340 0.000 0.000 0.162 45 R C 0.335 176.661 176.300 0.043 0.000 1.911 45 R CA 0.644 56.777 56.100 0.054 0.000 1.491 45 R CB -0.199 30.125 30.300 0.041 0.000 1.166 45 R HN 0.738 nan 8.270 nan 0.000 0.478 46 T N -0.634 113.934 114.554 0.023 0.000 2.918 46 T HA 0.639 4.989 4.350 0.000 0.000 0.286 46 T C -0.213 174.490 174.700 0.005 0.000 1.026 46 T CA -0.720 61.389 62.100 0.014 0.000 1.031 46 T CB 2.083 70.953 68.868 0.004 0.000 1.046 46 T HN -0.066 nan 8.240 nan 0.000 0.479 47 V N 2.649 122.567 119.914 0.007 0.000 2.376 47 V HA 0.647 4.767 4.120 0.000 0.000 0.287 47 V C -0.253 175.837 176.094 -0.006 0.000 1.015 47 V CA -0.815 61.483 62.300 -0.003 0.000 0.834 47 V CB 0.923 32.748 31.823 0.004 0.000 1.001 47 V HN 1.201 nan 8.190 nan 0.000 0.428 48 S N 4.677 120.374 115.700 -0.006 0.000 2.536 48 S HA 0.764 5.234 4.470 0.000 0.000 0.287 48 S C -0.774 173.807 174.600 -0.031 0.000 1.101 48 S CA -0.862 57.335 58.200 -0.004 0.000 0.950 48 S CB 1.828 65.040 63.200 0.020 0.000 1.056 48 S HN 0.468 nan 8.310 nan 0.000 0.481 49 L N 2.670 123.855 121.223 -0.065 0.000 2.410 49 L HA 0.400 4.740 4.340 0.000 0.000 0.273 49 L C 1.311 178.140 176.870 -0.069 0.000 1.152 49 L CA -0.290 54.468 54.840 -0.137 0.000 0.855 49 L CB 0.164 42.143 42.059 -0.134 0.000 1.129 49 L HN 1.032 nan 8.230 nan 0.000 0.463 50 G N 1.785 110.493 108.800 -0.153 0.000 2.636 50 G HA2 0.274 4.234 3.960 0.000 0.000 0.246 50 G HA3 0.274 4.234 3.960 0.000 0.000 0.246 50 G C 0.975 175.867 174.900 -0.013 0.000 1.216 50 G CA 0.135 45.201 45.100 -0.057 0.000 0.854 50 G HN 0.884 nan 8.290 nan 0.000 0.572 51 A N 0.671 123.514 122.820 0.039 0.000 1.940 51 A HA 0.036 4.356 4.320 0.000 0.000 0.219 51 A C 2.361 179.950 177.584 0.009 0.000 1.176 51 A CA 2.179 54.230 52.037 0.023 0.000 0.631 51 A CB -0.550 18.469 19.000 0.031 0.000 0.814 51 A HN 1.167 nan 8.150 nan 0.000 0.446 52 G N -1.163 107.639 108.800 0.002 0.000 3.141 52 G HA2 0.429 4.389 3.960 0.000 0.000 0.218 52 G HA3 0.429 4.389 3.960 0.000 0.000 0.218 52 G C 0.554 175.457 174.900 0.004 0.000 1.170 52 G CA 0.518 45.620 45.100 0.004 0.000 0.769 52 G HN 0.765 nan 8.290 nan 0.000 0.546 53 A N 0.452 123.267 122.820 -0.010 0.000 2.445 53 A HA 0.514 4.834 4.320 0.000 0.000 0.242 53 A C 0.513 178.141 177.584 0.073 0.000 1.075 53 A CA -0.037 52.015 52.037 0.024 0.000 0.777 53 A CB 0.495 19.458 19.000 -0.061 0.000 1.013 53 A HN 0.336 nan 8.150 nan 0.000 0.493 54 K N 0.189 120.661 120.400 0.121 0.000 2.120 54 K HA 0.148 4.469 4.320 0.000 0.000 0.245 54 K C 0.000 176.657 176.600 0.094 0.000 1.024 54 K CA -0.117 56.217 56.287 0.079 0.000 0.906 54 K CB 0.426 32.956 32.500 0.049 0.000 1.051 54 K HN 0.661 nan 8.250 nan 0.000 0.491 55 D N 1.919 122.349 120.400 0.050 0.000 2.870 55 D HA -0.028 4.612 4.640 0.000 0.000 0.241 55 D C -0.558 175.756 176.300 0.025 0.000 1.234 55 D CA -0.063 53.965 54.000 0.047 0.000 0.844 55 D CB -0.265 40.551 40.800 0.028 0.000 1.051 55 D HN 0.426 nan 8.370 nan 0.000 0.469 56 E N -0.952 119.251 120.200 0.004 0.000 2.267 56 E HA 0.303 4.653 4.350 0.000 0.000 0.258 56 E C -0.430 176.093 176.600 -0.129 0.000 1.074 56 E CA -1.137 55.209 56.400 -0.089 0.000 0.915 56 E CB 1.156 30.754 29.700 -0.170 0.000 1.186 56 E HN -0.037 nan 8.360 nan 0.000 0.439 57 L N 1.830 122.957 121.223 -0.159 0.000 2.331 57 L HA 0.174 4.514 4.340 0.000 0.000 0.278 57 L C -0.753 175.972 176.870 -0.242 0.000 1.106 57 L CA 0.095 54.867 54.840 -0.112 0.000 0.824 57 L CB 0.230 42.251 42.059 -0.063 0.000 1.142 57 L HN 0.490 nan 8.230 nan 0.000 0.443 58 H N 6.427 125.495 119.070 -0.005 0.000 2.505 58 H HA 0.460 5.016 4.556 0.000 0.000 0.338 58 H C -0.766 174.561 175.328 -0.003 0.000 1.057 58 H CA -0.449 55.595 56.048 -0.007 0.000 1.202 58 H CB 1.876 31.629 29.762 -0.014 0.000 1.466 58 H HN 0.481 nan 8.280 nan 0.000 0.499 59 I N 3.920 124.548 120.570 0.097 0.000 2.420 59 I HA 0.109 4.279 4.170 0.000 0.000 0.282 59 I C 0.017 176.170 176.117 0.060 0.000 1.019 59 I CA -0.726 60.611 61.300 0.063 0.000 1.130 59 I CB 1.821 39.841 38.000 0.034 0.000 1.262 59 I HN 0.151 nan 8.210 nan 0.000 0.454 60 V N 6.419 126.364 119.914 0.052 0.000 2.530 60 V HA 0.192 4.312 4.120 0.000 0.000 0.282 60 V C 0.269 176.377 176.094 0.024 0.000 1.048 60 V CA -0.059 62.260 62.300 0.033 0.000 0.997 60 V CB 1.449 33.282 31.823 0.017 0.000 0.987 60 V HN 0.701 nan 8.190 nan 0.000 0.477 61 E N 3.229 123.438 120.200 0.015 0.000 2.227 61 E HA 0.761 5.111 4.350 0.000 0.000 0.268 61 E C -0.937 175.655 176.600 -0.013 0.000 0.907 61 E CA -0.775 55.629 56.400 0.007 0.000 0.786 61 E CB 2.024 31.730 29.700 0.011 0.000 1.191 61 E HN 0.777 nan 8.360 nan 0.000 0.411 62 A N 3.600 126.403 122.820 -0.030 0.000 2.371 62 A HA 0.474 4.794 4.320 0.000 0.000 0.311 62 A C -1.050 176.508 177.584 -0.043 0.000 1.068 62 A CA -0.614 51.387 52.037 -0.060 0.000 0.744 62 A CB 1.537 20.455 19.000 -0.137 0.000 1.239 62 A HN 0.687 nan 8.150 nan 0.000 0.435 63 E N 1.172 121.348 120.200 -0.040 0.000 2.199 63 E HA 0.711 5.061 4.350 0.000 0.000 0.265 63 E C -0.406 176.184 176.600 -0.017 0.000 0.882 63 E CA -0.313 56.076 56.400 -0.019 0.000 0.759 63 E CB 1.618 31.311 29.700 -0.011 0.000 1.148 63 E HN 1.108 nan 8.360 nan 0.000 0.412 64 A N 3.998 126.816 122.820 -0.004 0.000 2.791 64 A HA 0.568 4.888 4.320 0.000 0.000 0.309 64 A C -1.427 176.170 177.584 0.022 0.000 1.200 64 A CA -0.812 51.227 52.037 0.004 0.000 0.635 64 A CB 1.150 20.142 19.000 -0.012 0.000 1.393 64 A HN 0.552 nan 8.150 nan 0.000 0.557 65 M N 2.772 122.390 119.600 0.030 0.000 2.209 65 M HA 0.266 4.746 4.480 0.000 0.000 0.355 65 M C -0.096 176.241 176.300 0.062 0.000 1.171 65 M CA -0.559 54.768 55.300 0.045 0.000 1.069 65 M CB 0.783 33.411 32.600 0.047 0.000 1.622 65 M HN 0.915 nan 8.290 nan 0.000 0.459 66 N N 1.956 120.703 118.700 0.077 0.000 2.514 66 N HA 0.080 4.820 4.740 0.000 0.000 0.299 66 N C 0.599 176.210 175.510 0.168 0.000 1.292 66 N CA -0.326 52.788 53.050 0.106 0.000 0.963 66 N CB 0.346 38.890 38.487 0.095 0.000 1.124 66 N HN 0.535 nan 8.380 nan 0.000 0.580 67 Y N 0.724 121.037 120.300 0.022 0.000 2.109 67 Y HA -0.053 4.497 4.550 0.000 0.000 0.285 67 Y C 1.530 177.439 175.900 0.016 0.000 1.131 67 Y CA 1.787 59.898 58.100 0.019 0.000 1.121 67 Y CB -0.926 37.545 38.460 0.017 0.000 0.987 67 Y HN 0.567 nan 8.280 nan 0.000 0.495 68 E N 0.106 120.341 120.200 0.059 0.000 2.492 68 E HA -0.008 4.342 4.350 0.000 0.000 0.204 68 E C 1.772 178.374 176.600 0.003 0.000 1.073 68 E CA 1.159 57.518 56.400 -0.067 0.000 0.887 68 E CB -0.832 28.824 29.700 -0.072 0.000 0.813 68 E HN 0.696 nan 8.360 nan 0.000 0.562 69 G N -0.330 108.507 108.800 0.062 0.000 2.241 69 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 69 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 69 G C 0.389 175.310 174.900 0.036 0.000 0.998 69 G CA 0.283 45.413 45.100 0.050 0.000 0.621 69 G HN 0.429 nan 8.290 nan 0.000 0.519 70 S N 2.258 117.976 115.700 0.029 0.000 2.457 70 S HA 0.677 5.147 4.470 0.000 0.000 0.289 70 S C -2.021 172.597 174.600 0.030 0.000 1.163 70 S CA -1.310 56.904 58.200 0.024 0.000 1.078 70 S CB 2.510 65.719 63.200 0.015 0.000 0.987 70 S HN 0.410 nan 8.310 nan 0.000 0.482 71 P HA 0.202 nan 4.420 nan 0.000 0.266 71 P C -0.353 176.963 177.300 0.027 0.000 1.195 71 P CA -0.222 62.895 63.100 0.028 0.000 0.768 71 P CB 0.304 32.019 31.700 0.024 0.000 0.838 72 I N -1.354 119.233 120.570 0.029 0.000 2.892 72 I HA 0.578 4.748 4.170 0.000 0.000 0.306 72 I C -0.538 175.593 176.117 0.024 0.000 1.078 72 I CA -1.564 59.753 61.300 0.028 0.000 1.032 72 I CB 2.703 40.725 38.000 0.037 0.000 1.229 72 I HN 0.050 nan 8.210 nan 0.000 0.435 73 K N 3.219 123.633 120.400 0.023 0.000 2.183 73 K HA 0.721 5.041 4.320 0.000 0.000 0.274 73 K C -1.186 175.430 176.600 0.027 0.000 1.009 73 K CA -0.704 55.594 56.287 0.019 0.000 0.888 73 K CB 2.339 34.849 32.500 0.017 0.000 1.078 73 K HN 0.435 nan 8.250 nan 0.000 0.459 74 V N 1.819 121.748 119.914 0.026 0.000 2.876 74 V HA 0.272 4.392 4.120 0.000 0.000 0.312 74 V C -0.394 175.726 176.094 0.043 0.000 1.085 74 V CA -0.826 61.502 62.300 0.046 0.000 0.945 74 V CB 2.473 34.339 31.823 0.072 0.000 1.017 74 V HN 0.751 nan 8.190 nan 0.000 0.428 75 T N 4.635 119.224 114.554 0.058 0.000 2.744 75 T HA 0.440 4.790 4.350 0.000 0.000 0.291 75 T C 1.002 175.753 174.700 0.085 0.000 0.957 75 T CA -0.146 61.987 62.100 0.056 0.000 1.002 75 T CB 0.874 69.771 68.868 0.048 0.000 0.919 75 T HN 0.438 nan 8.240 nan 0.000 0.468 76 L N 2.052 123.319 121.223 0.072 0.000 2.145 76 L HA 0.444 4.784 4.340 0.000 0.000 0.201 76 L C 1.173 178.099 176.870 0.093 0.000 1.075 76 L CA 0.358 55.261 54.840 0.105 0.000 0.773 76 L CB -0.075 42.011 42.059 0.045 0.000 0.936 76 L HN 0.649 nan 8.230 nan 0.000 0.451 77 A N -1.236 121.621 122.820 0.063 0.000 2.610 77 A HA 0.672 4.992 4.320 0.000 0.000 0.291 77 A C -1.036 176.578 177.584 0.050 0.000 1.086 77 A CA -0.343 51.727 52.037 0.054 0.000 0.677 77 A CB 1.505 20.534 19.000 0.048 0.000 1.278 77 A HN -0.069 nan 8.150 nan 0.000 0.414 78 T N 1.513 116.095 114.554 0.047 0.000 2.847 78 T HA 0.611 4.961 4.350 0.000 0.000 0.291 78 T C -0.785 173.946 174.700 0.052 0.000 0.998 78 T CA -0.081 62.049 62.100 0.049 0.000 0.967 78 T CB 0.216 69.105 68.868 0.036 0.000 0.954 78 T HN 0.519 nan 8.240 nan 0.000 0.441 79 L N 2.188 123.456 121.223 0.076 0.000 2.333 79 L HA 0.755 5.095 4.340 0.000 0.000 0.263 79 L C -0.213 176.719 176.870 0.103 0.000 1.014 79 L CA -1.046 53.837 54.840 0.073 0.000 0.820 79 L CB 2.187 44.278 42.059 0.054 0.000 1.352 79 L HN 0.349 nan 8.230 nan 0.000 0.421 80 K N 1.424 121.871 120.400 0.078 0.000 2.656 80 K HA 0.223 4.543 4.320 0.000 0.000 0.253 80 K C 0.254 176.889 176.600 0.058 0.000 1.002 80 K CA -0.638 55.698 56.287 0.082 0.000 0.880 80 K CB 1.900 34.428 32.500 0.048 0.000 1.232 80 K HN 0.599 nan 8.250 nan 0.000 0.456 81 M N 2.475 122.115 119.600 0.066 0.000 2.153 81 M HA -0.218 4.262 4.480 0.000 0.000 0.253 81 M C 1.301 177.617 176.300 0.026 0.000 1.081 81 M CA 2.693 58.016 55.300 0.037 0.000 1.076 81 M CB -0.164 32.460 32.600 0.040 0.000 1.350 81 M HN 0.556 nan 8.290 nan 0.000 0.401 82 S N -2.700 113.016 115.700 0.027 0.000 2.577 82 S HA 0.217 4.687 4.470 0.000 0.000 0.219 82 S C 1.189 175.798 174.600 0.016 0.000 0.962 82 S CA 0.117 58.329 58.200 0.018 0.000 0.921 82 S CB 0.044 63.254 63.200 0.017 0.000 0.789 82 S HN 0.317 nan 8.310 nan 0.000 0.497 83 V N 0.084 120.009 119.914 0.019 0.000 3.159 83 V HA 0.397 4.517 4.120 0.000 0.000 0.234 83 V C 0.191 176.295 176.094 0.016 0.000 1.313 83 V CA 0.352 62.662 62.300 0.017 0.000 1.271 83 V CB 0.466 32.300 31.823 0.018 0.000 1.053 83 V HN 0.589 nan 8.190 nan 0.000 0.476 84 Q N 0.084 119.896 119.800 0.020 0.000 3.088 84 Q HA 0.237 4.578 4.340 0.000 0.000 0.205 84 Q C -2.712 173.299 176.000 0.018 0.000 0.782 84 Q CA -0.808 55.005 55.803 0.018 0.000 0.897 84 Q CB 2.287 31.036 28.738 0.018 0.000 1.495 84 Q HN 0.175 nan 8.270 nan 0.000 0.459 85 P HA 0.034 nan 4.420 nan 0.000 0.222 85 P C -0.305 176.994 177.300 -0.002 0.000 1.153 85 P CA 0.779 63.881 63.100 0.003 0.000 0.798 85 P CB 0.514 32.215 31.700 0.002 0.000 0.796 86 T N -0.300 114.257 114.554 0.004 0.000 2.848 86 T HA 0.470 4.820 4.350 0.000 0.000 0.285 86 T C -0.932 173.774 174.700 0.010 0.000 0.995 86 T CA -0.443 61.660 62.100 0.004 0.000 0.970 86 T CB 1.997 70.867 68.868 0.003 0.000 0.976 86 T HN -0.440 nan 8.240 nan 0.000 0.441 87 V N 2.608 122.529 119.914 0.013 0.000 2.487 87 V HA 0.606 4.726 4.120 0.000 0.000 0.298 87 V C -0.096 176.013 176.094 0.024 0.000 1.028 87 V CA -0.731 61.582 62.300 0.020 0.000 0.860 87 V CB 1.991 33.830 31.823 0.028 0.000 0.991 87 V HN 0.906 nan 8.190 nan 0.000 0.427 88 S N 5.041 120.756 115.700 0.024 0.000 2.422 88 S HA 0.503 4.973 4.470 0.000 0.000 0.308 88 S C 0.694 175.317 174.600 0.039 0.000 1.097 88 S CA -0.620 57.597 58.200 0.028 0.000 1.099 88 S CB 0.679 63.890 63.200 0.018 0.000 0.976 88 S HN 0.602 nan 8.310 nan 0.000 0.471 89 L N 4.459 125.720 121.223 0.063 0.000 2.446 89 L HA 0.311 4.651 4.340 0.000 0.000 0.219 89 L C 1.699 178.611 176.870 0.070 0.000 1.116 89 L CA 0.177 55.074 54.840 0.094 0.000 0.844 89 L CB -0.729 41.441 42.059 0.185 0.000 0.970 89 L HN 0.943 nan 8.230 nan 0.000 0.457 90 G N 1.092 109.924 108.800 0.054 0.000 2.372 90 G HA2 -0.107 3.853 3.960 0.000 0.000 0.297 90 G HA3 -0.107 3.853 3.960 0.000 0.000 0.297 90 G C 0.850 175.778 174.900 0.048 0.000 1.005 90 G CA 0.408 45.530 45.100 0.038 0.000 1.173 90 G HN 0.767 nan 8.290 nan 0.000 0.511 91 G N -0.926 107.919 108.800 0.074 0.000 2.255 91 G HA2 -0.120 3.840 3.960 0.000 0.000 0.239 91 G HA3 -0.120 3.840 3.960 0.000 0.000 0.239 91 G C 0.243 175.230 174.900 0.145 0.000 1.083 91 G CA 0.190 45.339 45.100 0.082 0.000 0.826 91 G HN 1.802 nan 8.290 nan 0.000 0.493 92 F N 1.547 121.486 119.950 -0.019 0.000 2.468 92 F HA 0.365 4.893 4.527 0.000 0.000 0.356 92 F C 0.746 176.521 175.800 -0.042 0.000 1.167 92 F CA -0.746 57.239 58.000 -0.024 0.000 1.135 92 F CB 0.274 39.263 39.000 -0.019 0.000 1.197 92 F HN 0.267 nan 8.300 nan 0.000 0.569 93 E N 6.725 127.156 120.200 0.384 0.000 2.338 93 E HA 0.362 4.712 4.350 0.000 0.000 0.272 93 E C -0.575 176.082 176.600 0.095 0.000 1.029 93 E CA -0.201 56.286 56.400 0.145 0.000 0.872 93 E CB 1.668 31.423 29.700 0.091 0.000 1.015 93 E HN 0.579 nan 8.360 nan 0.000 0.417 94 I N 1.796 122.317 120.570 -0.083 0.000 2.619 94 I HA 0.188 4.358 4.170 0.000 0.000 0.292 94 I C -0.417 175.648 176.117 -0.087 0.000 1.100 94 I CA -0.835 60.396 61.300 -0.115 0.000 1.043 94 I CB 2.335 40.177 38.000 -0.263 0.000 1.239 94 I HN 0.332 nan 8.210 nan 0.000 0.420 95 T N 6.256 120.797 114.554 -0.020 0.000 2.771 95 T HA 0.309 4.659 4.350 0.000 0.000 0.291 95 T C -2.304 172.418 174.700 0.036 0.000 0.954 95 T CA -1.133 60.979 62.100 0.021 0.000 1.045 95 T CB 0.689 69.578 68.868 0.034 0.000 0.917 95 T HN 0.374 nan 8.240 nan 0.000 0.484 96 P HA 0.262 nan 4.420 nan 0.000 0.272 96 P C -2.605 174.721 177.300 0.044 0.000 1.223 96 P CA -1.270 61.901 63.100 0.118 0.000 0.784 96 P CB -0.438 31.370 31.700 0.180 0.000 0.923 97 P HA 0.313 nan 4.420 nan 0.000 0.274 97 P C -0.738 176.593 177.300 0.052 0.000 1.237 97 P CA -0.198 62.926 63.100 0.040 0.000 0.793 97 P CB 0.592 32.302 31.700 0.017 0.000 0.977 98 V N 1.572 121.528 119.914 0.070 0.000 3.048 98 V HA 0.503 4.623 4.120 0.000 0.000 0.303 98 V C -1.685 174.415 176.094 0.011 0.000 1.214 98 V CA -0.705 61.611 62.300 0.026 0.000 0.984 98 V CB 2.524 34.339 31.823 -0.012 0.000 1.054 98 V HN 0.228 nan 8.190 nan 0.000 0.430 99 V N 6.921 126.807 119.914 -0.046 0.000 2.443 99 V HA 0.517 4.637 4.120 0.000 0.000 0.293 99 V C -0.212 175.840 176.094 -0.070 0.000 1.021 99 V CA -0.490 61.722 62.300 -0.147 0.000 0.848 99 V CB 1.439 33.115 31.823 -0.245 0.000 0.998 99 V HN 0.773 nan 8.190 nan 0.000 0.424 100 L N 6.162 127.396 121.223 0.019 0.000 2.334 100 L HA 0.825 5.165 4.340 0.000 0.000 0.277 100 L C 0.233 177.120 176.870 0.028 0.000 1.075 100 L CA -0.378 54.490 54.840 0.047 0.000 0.804 100 L CB 1.313 43.444 42.059 0.119 0.000 1.174 100 L HN 0.843 nan 8.230 nan 0.000 0.438 101 R N 1.799 122.307 120.500 0.015 0.000 2.709 101 R HA 0.479 4.819 4.340 0.000 0.000 0.270 101 R C -2.090 174.224 176.300 0.024 0.000 1.038 101 R CA -1.067 55.045 56.100 0.019 0.000 0.872 101 R CB 0.841 31.144 30.300 0.005 0.000 1.259 101 R HN 0.220 nan 8.270 nan 0.000 0.473 102 L N 2.861 124.104 121.223 0.034 0.000 2.295 102 L HA 0.288 4.628 4.340 0.000 0.000 0.288 102 L C 1.521 178.413 176.870 0.036 0.000 1.079 102 L CA 0.273 55.141 54.840 0.047 0.000 0.830 102 L CB 1.078 43.179 42.059 0.069 0.000 1.200 102 L HN 0.839 nan 8.230 nan 0.000 0.438 103 K N 2.485 122.904 120.400 0.031 0.000 2.097 103 K HA -0.049 4.271 4.320 0.000 0.000 0.206 103 K C 0.310 176.917 176.600 0.012 0.000 1.049 103 K CA 1.131 57.429 56.287 0.020 0.000 0.933 103 K CB 0.266 32.777 32.500 0.018 0.000 0.717 103 K HN 0.795 nan 8.250 nan 0.000 0.442 104 C N -3.077 116.229 119.300 0.010 0.000 3.311 104 C HA 0.796 5.256 4.460 0.000 0.000 0.325 104 C C -0.164 174.790 174.990 -0.060 0.000 1.352 104 C CA -0.302 58.702 59.018 -0.024 0.000 1.308 104 C CB 0.992 28.707 27.740 -0.041 0.000 1.619 104 C HN 0.633 nan 8.230 nan 0.000 0.469 105 G N 1.404 110.118 108.800 -0.144 0.000 2.785 105 G HA2 0.263 4.224 3.960 0.000 0.000 0.686 105 G HA3 0.263 4.224 3.960 0.000 0.000 0.686 105 G C 0.205 175.087 174.900 -0.029 0.000 1.155 105 G CA 0.291 45.179 45.100 -0.353 0.000 0.760 105 G HN 2.476 nan 8.290 nan 0.000 0.624 106 S N 1.116 116.839 115.700 0.038 0.000 2.593 106 S HA 0.487 4.957 4.470 0.000 0.000 0.217 106 S C 2.040 176.734 174.600 0.156 0.000 0.966 106 S CA 1.056 59.312 58.200 0.094 0.000 0.914 106 S CB 0.006 63.235 63.200 0.048 0.000 0.776 106 S HN 2.854 nan 8.310 nan 0.000 0.523 107 G N 2.252 111.277 108.800 0.374 0.000 2.598 107 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 107 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 107 G C -3.023 171.856 174.900 -0.035 0.000 1.302 107 G CA -0.413 44.714 45.100 0.044 0.000 0.903 107 G HN 0.501 nan 8.290 nan 0.000 0.575 108 P HA 0.576 nan 4.420 nan 0.000 0.281 108 P C -0.597 176.464 177.300 -0.400 0.000 1.249 108 P CA -0.358 62.595 63.100 -0.244 0.000 0.810 108 P CB 1.768 33.311 31.700 -0.261 0.000 1.008 109 V N 3.433 123.120 119.914 -0.378 0.000 2.448 109 V HA 0.280 4.400 4.120 0.000 0.000 0.295 109 V C 0.234 176.122 176.094 -0.342 0.000 1.025 109 V CA -0.610 61.483 62.300 -0.346 0.000 0.859 109 V CB 1.073 32.766 31.823 -0.217 0.000 0.988 109 V HN 0.597 nan 8.190 nan 0.000 0.431 110 H N 4.618 123.616 119.070 -0.119 0.000 2.467 110 H HA 0.618 5.174 4.556 0.000 0.000 0.331 110 H C -0.542 174.704 175.328 -0.138 0.000 1.120 110 H CA -0.323 55.647 56.048 -0.130 0.000 1.270 110 H CB 2.042 31.734 29.762 -0.117 0.000 1.466 110 H HN 0.460 nan 8.280 nan 0.000 0.504 111 I N 1.814 122.348 120.570 -0.060 0.000 2.509 111 I HA 0.220 4.390 4.170 0.000 0.000 0.293 111 I C -0.017 175.974 176.117 -0.210 0.000 1.020 111 I CA -0.625 60.604 61.300 -0.118 0.000 1.088 111 I CB 1.965 39.882 38.000 -0.138 0.000 1.267 111 I HN 0.511 nan 8.210 nan 0.000 0.430 112 S N 3.355 118.978 115.700 -0.128 0.000 2.599 112 S HA 1.011 5.481 4.470 0.000 0.000 0.287 112 S C -0.461 174.141 174.600 0.003 0.000 1.105 112 S CA -0.326 57.794 58.200 -0.133 0.000 0.899 112 S CB 2.723 65.873 63.200 -0.084 0.000 1.100 112 S HN 1.087 nan 8.310 nan 0.000 0.482 113 G N 0.738 109.587 108.800 0.082 0.000 2.452 113 G HA2 0.438 4.398 3.960 0.000 0.000 0.224 113 G HA3 0.438 4.398 3.960 0.000 0.000 0.224 113 G C -2.232 172.811 174.900 0.239 0.000 1.208 113 G CA -0.725 44.483 45.100 0.179 0.000 0.946 113 G HN 0.795 nan 8.290 nan 0.000 0.481 114 Q N -0.567 119.356 119.800 0.206 0.000 2.413 114 Q HA 0.500 4.840 4.340 0.000 0.000 0.276 114 Q C -1.518 174.580 176.000 0.162 0.000 1.099 114 Q CA -0.956 54.962 55.803 0.192 0.000 0.814 114 Q CB 2.721 31.521 28.738 0.104 0.000 1.379 114 Q HN 0.562 nan 8.270 nan 0.000 0.436 115 H N 2.788 121.955 119.070 0.161 0.000 2.697 115 H HA 0.366 4.922 4.556 0.000 0.000 0.270 115 H C -1.340 174.123 175.328 0.225 0.000 1.188 115 H CA -0.441 55.723 56.048 0.194 0.000 1.322 115 H CB -0.121 29.865 29.762 0.373 0.000 1.405 115 H HN 0.515 nan 8.280 nan 0.000 0.502 116 L N 4.406 125.855 121.223 0.377 0.000 2.395 116 L HA 0.463 4.803 4.340 0.000 0.000 0.269 116 L C -0.144 176.854 176.870 0.213 0.000 1.133 116 L CA -0.848 54.117 54.840 0.209 0.000 0.812 116 L CB 1.272 43.387 42.059 0.094 0.000 1.125 116 L HN 0.214 nan 8.230 nan 0.000 0.452 117 V N 0.979 120.919 119.914 0.044 0.000 2.971 117 V HA 0.783 4.903 4.120 0.000 0.000 0.309 117 V C 0.209 176.248 176.094 -0.091 0.000 1.130 117 V CA -0.439 61.767 62.300 -0.156 0.000 0.964 117 V CB 1.456 33.127 31.823 -0.254 0.000 1.029 117 V HN 1.132 nan 8.190 nan 0.000 0.427 118 A N 0.000 122.756 122.820 -0.107 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 118 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486