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 1ds2_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAV AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 S N 4.069 119.734 115.700 -0.058 0.000 2.705 17 S HA 0.795 5.266 4.470 0.001 0.000 0.280 17 S C -0.141 174.378 174.600 -0.134 0.000 1.174 17 S CA -0.249 57.904 58.200 -0.078 0.000 0.823 17 S CB 1.300 64.453 63.200 -0.078 0.000 1.162 17 S HN 1.145 nan 8.310 nan 0.000 0.487 18 G N -0.184 108.514 108.800 -0.171 0.000 2.265 18 G HA2 0.500 4.461 3.960 0.001 0.000 0.240 18 G HA3 0.500 4.461 3.960 0.001 0.000 0.240 18 G C 0.782 175.549 174.900 -0.222 0.000 1.270 18 G CA 0.473 45.411 45.100 -0.270 0.000 0.901 18 G HN 1.952 nan 8.290 nan 0.000 0.507 30 A N 0.820 123.581 122.820 -0.099 0.000 2.407 30 A HA 0.648 4.968 4.320 0.001 0.000 0.248 30 A C 0.280 177.752 177.584 -0.187 0.000 1.082 30 A CA -0.077 51.851 52.037 -0.183 0.000 0.785 30 A CB -0.083 18.804 19.000 -0.189 0.000 1.020 30 A HN 0.503 nan 8.150 nan 0.000 0.489 31 I N -1.306 119.102 120.570 -0.271 0.000 2.619 31 I HA 0.715 4.885 4.170 0.001 0.000 0.292 31 I C -1.719 174.438 176.117 0.067 0.000 1.100 31 I CA -0.911 60.382 61.300 -0.011 0.000 1.043 31 I CB 1.952 39.907 38.000 -0.075 0.000 1.239 31 I HN 0.528 nan 8.210 nan 0.000 0.420 32 Y N 3.358 123.964 120.300 0.510 0.000 2.393 32 Y HA 0.669 5.221 4.550 0.003 0.000 0.341 32 Y C 0.629 176.710 175.900 0.302 0.000 0.988 32 Y CA -0.544 57.792 58.100 0.395 0.000 1.078 32 Y CB 2.208 40.820 38.460 0.253 0.000 1.203 32 Y HN 0.815 nan 8.280 nan 0.000 0.453 33 S N 0.379 116.082 115.700 0.006 0.000 2.776 33 S HA 0.709 5.180 4.470 0.001 0.000 0.306 33 S C 0.064 174.660 174.600 -0.007 0.000 1.114 33 S CA -0.555 57.352 58.200 -0.487 0.000 0.973 33 S CB 0.857 63.379 63.200 -1.130 0.000 1.250 33 S HN 0.685 nan 8.310 nan 0.000 0.549 40 G N 0.925 109.748 108.800 0.038 0.000 2.510 40 G HA2 0.607 4.568 3.960 0.001 0.000 0.277 40 G HA3 0.607 4.568 3.960 0.001 0.000 0.277 40 G C -2.048 172.924 174.900 0.120 0.000 1.223 40 G CA -0.585 44.564 45.100 0.081 0.000 0.887 40 G HN 0.481 nan 8.290 nan 0.000 0.485 41 R N -1.031 119.507 120.500 0.064 0.000 2.599 41 R HA 0.724 5.064 4.340 0.001 0.000 0.295 41 R C -0.917 175.368 176.300 -0.026 0.000 0.963 41 R CA -0.361 55.697 56.100 -0.069 0.000 0.883 41 R CB 1.506 31.669 30.300 -0.227 0.000 1.171 41 R HN 0.674 nan 8.270 nan 0.000 0.450 42 c N 0.484 119.070 118.600 -0.023 0.000 3.277 42 c HA 0.687 5.257 4.570 0.001 0.000 0.367 42 c C -0.633 173.381 174.090 -0.128 0.000 1.949 42 c CA -0.532 55.773 56.329 -0.040 0.000 1.428 42 c CB 2.352 44.859 42.510 -0.005 0.000 2.409 42 c HN 0.860 nan 8.230 nan 0.000 0.460 43 S N 0.155 115.771 115.700 -0.140 0.000 2.536 43 S HA 0.618 5.089 4.470 0.001 0.000 0.298 43 S C -0.956 173.505 174.600 -0.232 0.000 1.083 43 S CA -0.378 57.719 58.200 -0.172 0.000 0.995 43 S CB 1.364 64.493 63.200 -0.117 0.000 1.058 43 S HN 0.602 nan 8.310 nan 0.000 0.488 44 L N 2.643 123.683 121.223 -0.305 0.000 2.410 44 L HA 0.443 4.784 4.340 0.001 0.000 0.273 44 L C 1.249 177.958 176.870 -0.268 0.000 1.152 44 L CA 0.213 54.816 54.840 -0.395 0.000 0.855 44 L CB 0.465 42.204 42.059 -0.533 0.000 1.129 44 L HN 0.880 nan 8.230 nan 0.000 0.463 45 G N 4.340 113.034 108.800 -0.176 0.000 2.624 45 G HA2 0.053 4.014 3.960 0.001 0.000 0.216 45 G HA3 0.053 4.014 3.960 0.001 0.000 0.216 45 G C -0.304 174.261 174.900 -0.558 0.000 1.274 45 G CA 0.083 45.015 45.100 -0.280 0.000 0.856 45 G HN 0.455 nan 8.290 nan 0.000 0.555 46 F N -0.399 119.587 119.950 0.061 0.000 2.588 46 F HA 0.475 5.002 4.527 0.001 0.000 0.310 46 F C -0.093 175.786 175.800 0.132 0.000 1.082 46 F CA -1.159 56.865 58.000 0.039 0.000 0.929 46 F CB 1.720 40.733 39.000 0.023 0.000 1.254 46 F HN -0.046 nan 8.300 nan 0.000 0.455 47 N N -0.238 118.635 118.700 0.289 0.000 2.405 47 N HA 0.118 4.858 4.740 0.001 0.000 0.269 47 N C 0.828 176.580 175.510 0.402 0.000 1.249 47 N CA 0.140 53.427 53.050 0.396 0.000 0.974 47 N CB 0.947 39.621 38.487 0.311 0.000 1.204 47 N HN 0.618 nan 8.380 nan 0.000 0.565 48 S N -1.686 113.928 115.700 -0.143 0.000 2.711 48 S HA -0.038 4.432 4.470 0.001 0.000 0.237 48 S C 0.400 174.879 174.600 -0.201 0.000 0.971 48 S CA 0.228 58.326 58.200 -0.169 0.000 0.964 48 S CB -0.755 62.415 63.200 -0.050 0.000 0.775 48 S HN 0.398 nan 8.310 nan 0.000 0.540 49 T N 2.465 116.893 114.554 -0.211 0.000 2.767 49 T HA 0.442 4.792 4.350 0.001 0.000 0.288 49 T C -0.850 173.688 174.700 -0.270 0.000 0.963 49 T CA -0.287 61.710 62.100 -0.172 0.000 1.019 49 T CB 0.292 69.123 68.868 -0.061 0.000 0.923 49 T HN 0.263 nan 8.240 nan 0.000 0.468 50 Y N 2.350 122.581 120.300 -0.115 0.000 2.342 50 Y HA 0.580 5.131 4.550 0.001 0.000 0.334 50 Y C -0.263 175.673 175.900 0.061 0.000 1.067 50 Y CA -0.599 57.548 58.100 0.079 0.000 1.128 50 Y CB 1.044 39.536 38.460 0.054 0.000 1.200 50 Y HN 0.596 nan 8.280 nan 0.000 0.464 51 Y N 1.648 122.213 120.300 0.442 0.000 2.818 51 Y HA 0.628 5.179 4.550 0.001 0.000 0.322 51 Y C -0.982 175.078 175.900 0.267 0.000 1.323 51 Y CA -1.905 56.286 58.100 0.153 0.000 1.090 51 Y CB 1.530 39.957 38.460 -0.055 0.000 1.328 51 Y HN 0.405 nan 8.280 nan 0.000 0.482 52 F N -0.581 119.438 119.950 0.115 0.000 2.591 52 F HA 0.825 5.351 4.527 -0.001 0.000 0.309 52 F C -2.138 173.653 175.800 -0.016 0.000 1.098 52 F CA -1.573 56.464 58.000 0.062 0.000 0.937 52 F CB 0.742 39.713 39.000 -0.048 0.000 1.250 52 F HN 0.264 nan 8.300 nan 0.000 0.447 53 L N 2.555 123.971 121.223 0.321 0.000 2.360 53 L HA 0.813 5.153 4.340 0.001 0.000 0.271 53 L C 0.285 177.289 176.870 0.223 0.000 1.057 53 L CA -0.493 54.476 54.840 0.214 0.000 0.803 53 L CB 1.820 44.040 42.059 0.268 0.000 1.207 53 L HN 1.029 nan 8.230 nan 0.000 0.445 54 T N 0.314 114.934 114.554 0.110 0.000 2.648 54 T HA 0.625 4.975 4.350 0.001 0.000 0.304 54 T C -1.324 173.378 174.700 0.002 0.000 1.312 54 T CA -0.094 62.015 62.100 0.014 0.000 1.023 54 T CB 1.284 70.090 68.868 -0.103 0.000 1.612 54 T HN 0.674 nan 8.240 nan 0.000 0.487 55 A N 0.161 122.910 122.820 -0.119 0.000 2.407 55 A HA 0.563 4.884 4.320 0.001 0.000 0.248 55 A C 1.560 179.014 177.584 -0.217 0.000 1.082 55 A CA 0.447 52.369 52.037 -0.192 0.000 0.785 55 A CB -0.171 18.514 19.000 -0.526 0.000 1.020 55 A HN 1.113 nan 8.150 nan 0.000 0.489 56 G N 0.457 109.199 108.800 -0.098 0.000 2.408 56 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 56 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 56 G C 1.241 176.019 174.900 -0.203 0.000 1.150 56 G CA 1.165 46.248 45.100 -0.028 0.000 0.776 56 G HN 1.048 nan 8.290 nan 0.000 0.542 57 H N -0.802 117.930 119.070 -0.562 0.000 2.521 57 H HA 0.021 4.578 4.556 0.001 0.000 0.286 57 H C 1.963 177.094 175.328 -0.329 0.000 1.034 57 H CA 1.112 56.598 56.048 -0.937 0.000 1.278 57 H CB -0.639 28.163 29.762 -1.600 0.000 1.386 57 H HN 0.322 nan 8.280 nan 0.000 0.567 58 c N 1.413 119.726 118.600 -0.478 0.000 2.507 58 c HA -0.018 4.552 4.570 0.001 0.000 0.280 58 c C 2.973 177.204 174.090 0.235 0.000 1.345 58 c CA 1.136 57.423 56.329 -0.069 0.000 1.736 58 c CB -0.418 42.040 42.510 -0.087 0.000 2.060 58 c HN 0.815 nan 8.230 nan 0.000 0.498 59 T N -1.010 113.629 114.554 0.142 0.000 3.023 59 T HA -0.053 4.297 4.350 0.001 0.000 0.266 59 T C 0.419 175.228 174.700 0.182 0.000 1.093 59 T CA 0.748 63.011 62.100 0.271 0.000 1.129 59 T CB -0.311 68.636 68.868 0.132 0.000 0.899 59 T HN 0.515 nan 8.240 nan 0.000 0.491 63 A N 0.302 123.135 122.820 0.022 0.000 2.324 63 A HA 0.822 5.142 4.320 0.001 0.000 0.330 63 A C 1.041 178.586 177.584 -0.065 0.000 1.165 63 A CA 0.561 52.543 52.037 -0.091 0.000 0.813 63 A CB 1.351 20.260 19.000 -0.152 0.000 1.197 63 A HN 0.730 nan 8.150 nan 0.000 0.484 64 T N -1.350 113.106 114.554 -0.164 0.000 3.205 64 T HA 0.204 4.555 4.350 0.001 0.000 0.238 64 T C 0.698 175.277 174.700 -0.202 0.000 0.974 64 T CA 1.024 63.058 62.100 -0.110 0.000 1.246 64 T CB -0.414 68.408 68.868 -0.077 0.000 1.007 64 T HN 0.527 nan 8.240 nan 0.000 0.414 65 T N 1.670 115.995 114.554 -0.381 0.000 2.907 65 T HA 0.559 4.910 4.350 0.001 0.000 0.284 65 T C -1.552 172.587 174.700 -0.935 0.000 1.004 65 T CA -0.508 61.226 62.100 -0.610 0.000 1.063 65 T CB 0.964 69.340 68.868 -0.820 0.000 0.992 65 T HN 0.436 nan 8.240 nan 0.000 0.483 66 W N 1.363 122.320 121.300 -0.573 0.000 2.702 66 W HA 0.595 5.256 4.660 0.002 0.000 0.331 66 W C -0.847 175.476 176.519 -0.326 0.000 1.049 66 W CA -0.775 56.423 57.345 -0.245 0.000 1.230 66 W CB 1.241 30.721 29.460 0.034 0.000 1.408 66 W HN 0.490 nan 8.180 nan 0.000 0.492 67 W N 1.558 123.077 121.300 0.366 0.000 2.799 67 W HA 0.716 5.374 4.660 -0.003 0.000 0.349 67 W C 0.037 176.764 176.519 0.347 0.000 1.100 67 W CA -1.443 56.065 57.345 0.272 0.000 1.174 67 W CB 1.438 30.985 29.460 0.145 0.000 1.427 67 W HN 0.417 nan 8.180 nan 0.000 0.547 79 S N -0.772 114.286 115.700 -1.069 0.000 2.419 79 S HA -0.070 4.400 4.470 0.001 0.000 0.233 79 S C 1.661 175.938 174.600 -0.538 0.000 1.016 79 S CA 1.110 58.694 58.200 -1.027 0.000 0.974 79 S CB -0.560 62.324 63.200 -0.528 0.000 0.786 79 S HN 0.888 nan 8.310 nan 0.000 0.492 80 A N 0.991 123.582 122.820 -0.381 0.000 2.119 80 A HA 0.306 4.627 4.320 0.001 0.000 0.217 80 A C 1.179 178.545 177.584 -0.363 0.000 1.153 80 A CA 0.535 52.400 52.037 -0.286 0.000 0.692 80 A CB -0.496 18.397 19.000 -0.179 0.000 0.799 80 A HN 0.399 nan 8.150 nan 0.000 0.458 81 R N -1.413 118.815 120.500 -0.454 0.000 3.423 81 R HA -0.127 4.213 4.340 0.001 0.000 0.271 81 R C 0.900 176.987 176.300 -0.354 0.000 1.093 81 R CA 1.229 56.861 56.100 -0.780 0.000 0.730 81 R CB -2.845 26.670 30.300 -1.308 0.000 1.190 81 R HN 0.779 nan 8.270 nan 0.000 0.437 82 T N -6.781 107.734 114.554 -0.065 0.000 3.001 82 T HA 0.177 4.527 4.350 0.001 0.000 0.251 82 T C 0.630 175.432 174.700 0.170 0.000 1.040 82 T CA 0.453 62.581 62.100 0.047 0.000 0.985 82 T CB 0.659 69.525 68.868 -0.002 0.000 1.011 82 T HN 0.099 nan 8.240 nan 0.000 0.509 83 T N 3.133 117.834 114.554 0.245 0.000 2.842 83 T HA 0.595 4.946 4.350 0.001 0.000 0.308 83 T C -0.253 174.662 174.700 0.358 0.000 1.041 83 T CA -0.501 61.746 62.100 0.245 0.000 0.964 83 T CB 1.362 70.334 68.868 0.173 0.000 0.972 83 T HN 0.155 nan 8.240 nan 0.000 0.460 84 V N 5.122 125.193 119.914 0.261 0.000 2.649 84 V HA 0.306 4.427 4.120 0.001 0.000 0.292 84 V C 1.087 177.240 176.094 0.099 0.000 1.055 84 V CA -0.298 62.043 62.300 0.069 0.000 1.023 84 V CB 1.128 32.937 31.823 -0.022 0.000 0.992 84 V HN 0.817 nan 8.190 nan 0.000 0.480 85 L N 2.154 123.421 121.223 0.072 0.000 2.356 85 L HA 0.602 4.942 4.340 0.001 0.000 0.193 85 L C 1.125 178.083 176.870 0.148 0.000 1.087 85 L CA 1.107 56.075 54.840 0.214 0.000 0.817 85 L CB 0.128 42.365 42.059 0.298 0.000 1.035 85 L HN 0.893 nan 8.230 nan 0.000 0.482 86 G N -1.197 107.617 108.800 0.024 0.000 2.348 86 G HA2 0.350 4.310 3.960 0.001 0.000 0.296 86 G HA3 0.350 4.310 3.960 0.001 0.000 0.296 86 G C -1.510 173.352 174.900 -0.063 0.000 1.258 86 G CA -0.373 44.696 45.100 -0.051 0.000 0.868 86 G HN -0.135 nan 8.290 nan 0.000 0.488 87 T N 0.679 115.186 114.554 -0.077 0.000 2.893 87 T HA 0.600 4.950 4.350 0.001 0.000 0.291 87 T C -0.127 174.561 174.700 -0.020 0.000 1.028 87 T CA -0.359 61.725 62.100 -0.027 0.000 0.995 87 T CB 1.581 70.415 68.868 -0.058 0.000 1.051 87 T HN 0.615 nan 8.240 nan 0.000 0.470 88 T N 2.329 116.932 114.554 0.081 0.000 2.871 88 T HA 0.074 4.425 4.350 0.001 0.000 0.296 88 T C 1.034 175.722 174.700 -0.020 0.000 0.998 88 T CA 0.086 62.213 62.100 0.045 0.000 1.162 88 T CB 0.351 69.312 68.868 0.155 0.000 0.947 88 T HN 0.566 nan 8.240 nan 0.000 0.536 89 S N 1.623 117.278 115.700 -0.076 0.000 2.505 89 S HA 0.419 4.890 4.470 0.001 0.000 0.216 89 S C 0.909 175.449 174.600 -0.100 0.000 1.018 89 S CA -0.068 58.093 58.200 -0.065 0.000 0.911 89 S CB 0.592 63.779 63.200 -0.022 0.000 0.818 89 S HN 1.000 nan 8.310 nan 0.000 0.497 90 G N 0.147 108.873 108.800 -0.124 0.000 2.667 90 G HA2 0.561 4.521 3.960 0.001 0.000 0.294 90 G HA3 0.561 4.521 3.960 0.001 0.000 0.294 90 G C -1.216 173.730 174.900 0.076 0.000 1.467 90 G CA -0.231 44.851 45.100 -0.031 0.000 0.852 90 G HN 0.106 nan 8.290 nan 0.000 0.521 100 N N -0.911 117.657 118.700 -0.219 0.000 1.823 100 N HA -0.180 4.561 4.740 0.001 0.000 0.214 100 N C -0.339 175.205 175.510 0.057 0.000 0.706 100 N CA 1.832 54.906 53.050 0.040 0.000 4.239 100 N CB -1.287 37.231 38.487 0.051 0.000 0.705 100 N HN 0.527 nan 8.380 nan 0.000 0.239 101 N N 0.927 119.618 118.700 -0.014 0.000 2.741 101 N HA 0.338 5.078 4.740 0.001 0.000 0.310 101 N C -1.334 174.231 175.510 0.093 0.000 1.295 101 N CA -0.027 53.030 53.050 0.012 0.000 0.893 101 N CB 0.855 39.216 38.487 -0.210 0.000 1.247 101 N HN 0.356 nan 8.380 nan 0.000 0.596 102 D N -0.006 120.482 120.400 0.146 0.000 2.823 102 D HA 0.191 4.831 4.640 0.001 0.000 0.255 102 D C -1.638 174.809 176.300 0.245 0.000 1.257 102 D CA -0.175 54.000 54.000 0.292 0.000 0.803 102 D CB -0.258 40.806 40.800 0.440 0.000 1.384 102 D HN 0.449 nan 8.370 nan 0.000 0.541 103 Y N -0.998 119.416 120.300 0.190 0.000 2.597 103 Y HA 0.868 5.418 4.550 0.000 0.000 0.340 103 Y C -0.363 175.639 175.900 0.169 0.000 1.097 103 Y CA -1.337 56.854 58.100 0.151 0.000 1.037 103 Y CB 1.267 39.815 38.460 0.147 0.000 1.305 103 Y HN 0.060 nan 8.280 nan 0.000 0.463 104 G N 1.173 110.203 108.800 0.383 0.000 2.692 104 G HA2 0.626 4.586 3.960 0.001 0.000 0.291 104 G HA3 0.626 4.586 3.960 0.001 0.000 0.291 104 G C -2.435 172.530 174.900 0.109 0.000 1.423 104 G CA -0.959 44.282 45.100 0.236 0.000 0.843 104 G HN 1.033 nan 8.290 nan 0.000 0.486 105 I N 0.255 120.749 120.570 -0.127 0.000 2.686 105 I HA 0.717 4.888 4.170 0.001 0.000 0.295 105 I C -1.257 174.614 176.117 -0.410 0.000 1.114 105 I CA -1.015 60.080 61.300 -0.341 0.000 1.038 105 I CB 2.319 39.910 38.000 -0.682 0.000 1.238 105 I HN 0.341 nan 8.210 nan 0.000 0.420 106 V N 6.969 126.500 119.914 -0.637 0.000 2.531 106 V HA 0.491 4.612 4.120 0.001 0.000 0.301 106 V C -0.181 175.576 176.094 -0.562 0.000 1.034 106 V CA -0.692 61.164 62.300 -0.739 0.000 0.865 106 V CB 1.766 32.684 31.823 -1.507 0.000 0.995 106 V HN 0.707 nan 8.190 nan 0.000 0.424 107 R N 3.068 123.385 120.500 -0.304 0.000 2.265 107 R HA 0.358 4.699 4.340 0.001 0.000 0.314 107 R C -1.148 174.977 176.300 -0.291 0.000 1.053 107 R CA -0.461 55.426 56.100 -0.355 0.000 0.931 107 R CB 0.466 30.591 30.300 -0.292 0.000 1.024 107 R HN 0.638 nan 8.270 nan 0.000 0.457 108 Y N 2.405 122.588 120.300 -0.196 0.000 2.526 108 Y HA -0.032 4.518 4.550 -0.000 0.000 0.330 108 Y C 1.579 177.436 175.900 -0.073 0.000 1.156 108 Y CA 0.873 58.942 58.100 -0.052 0.000 1.419 108 Y CB 1.491 39.965 38.460 0.024 0.000 1.250 108 Y HN 0.734 nan 8.280 nan 0.000 0.540 109 T N -1.776 112.859 114.554 0.135 0.000 2.959 109 T HA 0.073 4.423 4.350 0.001 0.000 0.254 109 T C 0.426 175.172 174.700 0.077 0.000 1.003 109 T CA -0.354 61.781 62.100 0.059 0.000 0.950 109 T CB 0.019 68.891 68.868 0.006 0.000 1.090 109 T HN 0.424 nan 8.240 nan 0.000 0.503 110 N N 3.156 121.939 118.700 0.138 0.000 2.420 110 N HA 0.084 4.825 4.740 0.001 0.000 0.262 110 N C 1.225 176.759 175.510 0.040 0.000 1.144 110 N CA 0.551 53.660 53.050 0.100 0.000 0.952 110 N CB 1.630 40.206 38.487 0.149 0.000 1.081 110 N HN 0.467 nan 8.380 nan 0.000 0.480 111 T N -0.692 113.866 114.554 0.005 0.000 3.081 111 T HA -0.059 4.292 4.350 0.001 0.000 0.255 111 T C 1.435 176.096 174.700 -0.065 0.000 1.113 111 T CA 1.295 63.373 62.100 -0.036 0.000 1.082 111 T CB -0.193 68.663 68.868 -0.020 0.000 0.939 111 T HN 0.511 nan 8.240 nan 0.000 0.506 112 T N -0.797 113.730 114.554 -0.044 0.000 3.023 112 T HA 0.389 4.739 4.350 0.001 0.000 0.249 112 T C 0.845 175.505 174.700 -0.065 0.000 1.050 112 T CA -0.506 61.564 62.100 -0.050 0.000 1.088 112 T CB -0.460 68.395 68.868 -0.022 0.000 0.946 112 T HN 0.446 nan 8.240 nan 0.000 0.480 113 I N 4.015 124.551 120.570 -0.057 0.000 2.683 113 I HA 0.181 4.351 4.170 0.001 0.000 0.286 113 I C -2.321 173.716 176.117 -0.134 0.000 1.175 113 I CA -2.385 58.881 61.300 -0.057 0.000 1.429 113 I CB 0.965 38.968 38.000 0.005 0.000 1.371 113 I HN 0.058 nan 8.210 nan 0.000 0.569 114 P HA 0.094 nan 4.420 nan 0.000 0.268 114 P C -1.520 175.690 177.300 -0.150 0.000 1.204 114 P CA 0.030 63.057 63.100 -0.121 0.000 0.768 114 P CB 0.297 31.959 31.700 -0.064 0.000 0.842 115 K N 2.426 122.704 120.400 -0.203 0.000 2.533 115 K HA 0.220 4.540 4.320 0.001 0.000 0.207 115 K C -0.673 175.945 176.600 0.030 0.000 1.052 115 K CA -0.441 55.748 56.287 -0.164 0.000 1.030 115 K CB 0.366 32.609 32.500 -0.428 0.000 1.522 115 K HN 0.368 nan 8.250 nan 0.000 0.543 116 D N 1.112 121.519 120.400 0.011 0.000 2.425 116 D HA -0.006 4.635 4.640 0.001 0.000 0.247 116 D C 0.928 177.195 176.300 -0.054 0.000 1.147 116 D CA 0.194 54.202 54.000 0.013 0.000 0.879 116 D CB 1.361 42.149 40.800 -0.020 0.000 1.179 116 D HN 0.566 nan 8.370 nan 0.000 0.456 117 G N 1.605 110.325 108.800 -0.133 0.000 3.455 117 G HA2 0.250 4.210 3.960 0.001 0.000 0.250 117 G HA3 0.250 4.210 3.960 0.001 0.000 0.250 117 G C 0.460 175.237 174.900 -0.206 0.000 1.071 117 G CA -0.139 44.693 45.100 -0.446 0.000 1.812 117 G HN 0.516 nan 8.290 nan 0.000 0.643 118 T N -3.650 110.823 114.554 -0.135 0.000 2.778 118 T HA 0.584 4.935 4.350 0.001 0.000 0.293 118 T C -1.120 173.490 174.700 -0.151 0.000 1.144 118 T CA -0.746 61.282 62.100 -0.120 0.000 1.010 118 T CB 2.386 71.195 68.868 -0.097 0.000 1.325 118 T HN 0.055 nan 8.240 nan 0.000 0.515 119 V N 2.050 121.825 119.914 -0.231 0.000 2.305 119 V HA 0.653 4.773 4.120 0.001 0.000 0.275 119 V C 1.306 177.271 176.094 -0.216 0.000 1.020 119 V CA 0.531 62.645 62.300 -0.311 0.000 0.811 119 V CB -0.125 31.319 31.823 -0.632 0.000 1.031 119 V HN 1.611 nan 8.190 nan 0.000 0.439 120 G N 5.069 113.788 108.800 -0.135 0.000 2.561 120 G HA2 -0.223 3.737 3.960 0.001 0.000 0.289 120 G HA3 -0.223 3.737 3.960 0.001 0.000 0.289 120 G C 0.979 175.835 174.900 -0.072 0.000 1.169 120 G CA 0.419 45.471 45.100 -0.079 0.000 0.980 120 G HN 1.328 nan 8.290 nan 0.000 0.550 121 G N -0.085 108.684 108.800 -0.051 0.000 3.042 121 G HA2 0.390 4.350 3.960 0.001 0.000 0.212 121 G HA3 0.390 4.350 3.960 0.001 0.000 0.212 121 G C 0.757 175.629 174.900 -0.046 0.000 1.166 121 G CA 1.296 46.372 45.100 -0.039 0.000 0.767 121 G HN 0.755 nan 8.290 nan 0.000 0.546 122 Q N 1.682 121.434 119.800 -0.080 0.000 2.307 122 Q HA 0.224 4.564 4.340 0.001 0.000 0.261 122 Q C -0.614 175.321 176.000 -0.108 0.000 1.051 122 Q CA -0.500 55.252 55.803 -0.084 0.000 0.911 122 Q CB 0.593 29.255 28.738 -0.127 0.000 1.227 122 Q HN 0.135 nan 8.270 nan 0.000 0.418 123 D N 3.313 123.682 120.400 -0.052 0.000 2.414 123 D HA 0.119 4.760 4.640 0.001 0.000 0.242 123 D C -0.539 175.733 176.300 -0.047 0.000 1.129 123 D CA 0.073 54.045 54.000 -0.047 0.000 0.885 123 D CB 0.547 41.337 40.800 -0.017 0.000 1.198 123 D HN 0.486 nan 8.370 nan 0.000 0.437 124 I N 2.758 123.294 120.570 -0.056 0.000 2.436 124 I HA 0.125 4.295 4.170 0.001 0.000 0.289 124 I C 1.192 177.282 176.117 -0.046 0.000 1.010 124 I CA -0.275 61.000 61.300 -0.043 0.000 1.098 124 I CB 1.480 39.459 38.000 -0.034 0.000 1.266 124 I HN 0.564 nan 8.210 nan 0.000 0.434 125 T N 0.501 115.039 114.554 -0.028 0.000 3.004 125 T HA 0.261 4.611 4.350 0.001 0.000 0.266 125 T C 0.434 175.120 174.700 -0.023 0.000 0.986 125 T CA 0.191 62.282 62.100 -0.014 0.000 0.902 125 T CB 0.290 69.159 68.868 0.002 0.000 1.118 125 T HN 0.644 nan 8.240 nan 0.000 0.522 126 S N -0.121 115.551 115.700 -0.048 0.000 2.655 126 S HA 0.800 5.270 4.470 0.001 0.000 0.266 126 S C -1.499 173.040 174.600 -0.101 0.000 1.149 126 S CA -0.597 57.568 58.200 -0.058 0.000 0.818 126 S CB 1.109 64.290 63.200 -0.033 0.000 1.130 126 S HN 0.952 nan 8.310 nan 0.000 0.476 127 A N 0.076 122.835 122.820 -0.102 0.000 2.384 127 A HA 1.062 5.383 4.320 0.001 0.000 0.312 127 A C -0.155 177.383 177.584 -0.076 0.000 1.113 127 A CA -0.490 51.469 52.037 -0.130 0.000 0.779 127 A CB 1.207 20.110 19.000 -0.163 0.000 1.307 127 A HN 2.260 nan 8.150 nan 0.000 0.436 128 A N 0.855 123.637 122.820 -0.064 0.000 2.599 128 A HA 0.705 5.026 4.320 0.001 0.000 0.290 128 A C -0.918 176.650 177.584 -0.026 0.000 1.101 128 A CA -0.794 51.221 52.037 -0.037 0.000 0.674 128 A CB 0.753 19.738 19.000 -0.025 0.000 1.277 128 A HN 0.846 nan 8.150 nan 0.000 0.419 129 N N 0.238 118.929 118.700 -0.016 0.000 2.518 129 N HA 0.549 5.289 4.740 0.001 0.000 0.283 129 N C 0.106 175.615 175.510 -0.002 0.000 1.119 129 N CA 0.141 53.189 53.050 -0.004 0.000 0.983 129 N CB 1.581 40.068 38.487 -0.001 0.000 1.139 129 N HN 0.943 nan 8.380 nan 0.000 0.465 130 A N 1.089 123.913 122.820 0.007 0.000 2.386 130 A HA 0.484 4.805 4.320 0.001 0.000 0.248 130 A C 0.190 177.777 177.584 0.004 0.000 1.082 130 A CA -0.149 51.888 52.037 0.000 0.000 0.789 130 A CB 0.072 19.077 19.000 0.009 0.000 1.025 130 A HN 0.662 nan 8.150 nan 0.000 0.490 131 T N -1.415 113.136 114.554 -0.005 0.000 2.906 131 T HA 0.547 4.898 4.350 0.001 0.000 0.295 131 T C -0.444 174.254 174.700 -0.003 0.000 1.061 131 T CA -0.760 61.340 62.100 -0.001 0.000 1.000 131 T CB 0.927 69.792 68.868 -0.005 0.000 1.103 131 T HN 0.599 nan 8.240 nan 0.000 0.486 132 V N 2.268 122.184 119.914 0.003 0.000 2.599 132 V HA 0.430 4.551 4.120 0.001 0.000 0.300 132 V C 1.772 177.862 176.094 -0.007 0.000 1.034 132 V CA 1.531 63.832 62.300 0.001 0.000 1.115 132 V CB 0.039 31.866 31.823 0.008 0.000 0.934 132 V HN 1.565 nan 8.190 nan 0.000 0.485 133 G N 3.993 112.785 108.800 -0.013 0.000 2.176 133 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 133 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 133 G C 0.235 175.120 174.900 -0.026 0.000 0.979 133 G CA 0.259 45.348 45.100 -0.018 0.000 0.641 133 G HN 0.695 nan 8.290 nan 0.000 0.530 134 M N 1.599 121.180 119.600 -0.032 0.000 2.228 134 M HA 0.577 5.057 4.480 0.001 0.000 0.351 134 M C 0.740 177.004 176.300 -0.061 0.000 1.233 134 M CA 0.330 55.605 55.300 -0.042 0.000 1.129 134 M CB 0.677 33.251 32.600 -0.044 0.000 1.604 134 M HN 0.713 nan 8.290 nan 0.000 0.457 135 A N 5.803 128.584 122.820 -0.065 0.000 2.309 135 A HA 0.576 4.896 4.320 0.001 0.000 0.290 135 A C -0.530 176.980 177.584 -0.123 0.000 1.206 135 A CA -0.608 51.380 52.037 -0.083 0.000 0.850 135 A CB -0.047 18.912 19.000 -0.069 0.000 1.118 135 A HN 0.851 nan 8.150 nan 0.000 0.523 136 V N 0.256 120.073 119.914 -0.161 0.000 3.126 136 V HA 0.955 5.076 4.120 0.001 0.000 0.314 136 V C -0.218 175.696 176.094 -0.300 0.000 1.138 136 V CA -0.609 61.545 62.300 -0.243 0.000 1.034 136 V CB 1.737 33.400 31.823 -0.267 0.000 1.075 136 V HN 0.739 nan 8.190 nan 0.000 0.442 137 T N 1.920 116.188 114.554 -0.476 0.000 2.912 137 T HA 0.647 4.997 4.350 0.001 0.000 0.299 137 T C -0.750 173.727 174.700 -0.372 0.000 1.052 137 T CA -0.551 61.248 62.100 -0.501 0.000 0.996 137 T CB 1.888 70.213 68.868 -0.906 0.000 1.070 137 T HN 0.999 nan 8.240 nan 0.000 0.465 138 R N 1.572 122.034 120.500 -0.064 0.000 2.740 138 R HA 0.701 5.042 4.340 0.001 0.000 0.282 138 R C -1.046 175.380 176.300 0.211 0.000 0.969 138 R CA -0.895 55.288 56.100 0.138 0.000 0.918 138 R CB 1.599 32.044 30.300 0.240 0.000 1.175 138 R HN 0.618 nan 8.270 nan 0.000 0.464 139 R N 1.925 122.556 120.500 0.218 0.000 2.561 139 R HA 0.538 4.879 4.340 0.001 0.000 0.297 139 R C -1.359 174.988 176.300 0.079 0.000 0.969 139 R CA -0.546 55.643 56.100 0.149 0.000 0.879 139 R CB 2.111 32.479 30.300 0.114 0.000 1.178 139 R HN 0.826 nan 8.270 nan 0.000 0.445 140 G N -0.014 108.828 108.800 0.070 0.000 2.642 140 G HA2 0.213 4.173 3.960 0.001 0.000 0.293 140 G HA3 0.213 4.173 3.960 0.001 0.000 0.293 140 G C 0.313 175.219 174.900 0.010 0.000 1.341 140 G CA -0.425 44.691 45.100 0.026 0.000 0.916 140 G HN 0.606 nan 8.290 nan 0.000 0.474 141 S N -0.652 115.034 115.700 -0.023 0.000 2.481 141 S HA -0.043 4.428 4.470 0.001 0.000 0.231 141 S C 1.679 176.277 174.600 -0.003 0.000 0.996 141 S CA 1.891 60.074 58.200 -0.027 0.000 0.942 141 S CB -0.022 63.134 63.200 -0.074 0.000 0.768 141 S HN 0.429 nan 8.310 nan 0.000 0.520 142 T N 1.984 116.541 114.554 0.004 0.000 2.988 142 T HA 0.138 4.489 4.350 0.001 0.000 0.240 142 T C 1.184 175.906 174.700 0.037 0.000 1.014 142 T CA 1.175 63.284 62.100 0.015 0.000 1.155 142 T CB -0.283 68.586 68.868 0.002 0.000 0.872 142 T HN 0.769 nan 8.240 nan 0.000 0.440 157 T N 1.718 116.321 114.554 0.082 0.000 2.767 157 T HA 0.697 5.047 4.350 0.001 0.000 0.284 157 T C -0.935 173.689 174.700 -0.126 0.000 0.973 157 T CA -0.099 62.035 62.100 0.058 0.000 0.996 157 T CB 0.565 69.445 68.868 0.020 0.000 0.927 157 T HN 0.437 nan 8.240 nan 0.000 0.456 158 H N 0.904 119.989 119.070 0.025 0.000 2.806 158 H HA 0.511 5.068 4.556 0.000 0.000 0.367 158 H C -0.611 174.700 175.328 -0.028 0.000 1.136 158 H CA -0.719 55.332 56.048 0.005 0.000 1.178 158 H CB 2.270 32.044 29.762 0.021 0.000 1.718 158 H HN 0.498 nan 8.280 nan 0.000 0.540 159 S N 0.216 115.945 115.700 0.048 0.000 2.689 159 S HA 0.854 5.325 4.470 0.001 0.000 0.306 159 S C 0.349 174.941 174.600 -0.013 0.000 1.104 159 S CA -0.186 57.996 58.200 -0.030 0.000 0.973 159 S CB 2.441 65.596 63.200 -0.074 0.000 1.121 159 S HN 0.932 nan 8.310 nan 0.000 0.523 160 G N 0.584 109.352 108.800 -0.053 0.000 2.392 160 G HA2 0.521 4.481 3.960 0.001 0.000 0.260 160 G HA3 0.521 4.481 3.960 0.001 0.000 0.260 160 G C -1.406 173.454 174.900 -0.067 0.000 1.226 160 G CA -0.016 45.060 45.100 -0.041 0.000 0.913 160 G HN 1.185 nan 8.290 nan 0.000 0.483 161 S N -1.566 114.099 115.700 -0.058 0.000 2.627 161 S HA 0.726 5.197 4.470 0.001 0.000 0.283 161 S C -0.856 173.708 174.600 -0.061 0.000 1.127 161 S CA -0.681 57.481 58.200 -0.063 0.000 0.863 161 S CB 1.727 64.901 63.200 -0.044 0.000 1.121 161 S HN 1.158 nan 8.310 nan 0.000 0.479 162 V N 2.515 122.393 119.914 -0.060 0.000 2.455 162 V HA 0.316 4.437 4.120 0.001 0.000 0.273 162 V C 1.548 177.630 176.094 -0.020 0.000 1.045 162 V CA 0.502 62.777 62.300 -0.041 0.000 0.976 162 V CB 0.575 32.376 31.823 -0.036 0.000 0.993 162 V HN 1.196 nan 8.190 nan 0.000 0.475 163 T N 1.109 115.656 114.554 -0.012 0.000 3.001 163 T HA 0.630 4.981 4.350 0.001 0.000 0.251 163 T C 0.335 175.044 174.700 0.015 0.000 1.040 163 T CA 0.465 62.562 62.100 -0.005 0.000 0.985 163 T CB 0.506 69.365 68.868 -0.016 0.000 1.011 163 T HN 1.095 nan 8.240 nan 0.000 0.509 164 A N 0.347 123.187 122.820 0.033 0.000 2.583 164 A HA 0.686 5.006 4.320 0.001 0.000 0.292 164 A C -1.859 175.775 177.584 0.083 0.000 1.045 164 A CA -0.996 51.075 52.037 0.057 0.000 0.672 164 A CB 0.627 19.670 19.000 0.072 0.000 1.283 164 A HN 0.296 nan 8.150 nan 0.000 0.419 165 L N 0.108 121.381 121.223 0.082 0.000 2.279 165 L HA 0.549 4.890 4.340 0.001 0.000 0.262 165 L C 0.294 177.225 176.870 0.101 0.000 1.019 165 L CA -0.980 53.916 54.840 0.093 0.000 0.823 165 L CB 1.609 43.708 42.059 0.067 0.000 1.358 165 L HN 0.985 nan 8.230 nan 0.000 0.432 166 N N -0.199 118.566 118.700 0.108 0.000 2.727 166 N HA -0.183 4.558 4.740 0.001 0.000 0.249 166 N C -0.412 175.161 175.510 0.105 0.000 1.048 166 N CA 0.580 53.692 53.050 0.102 0.000 0.714 166 N CB -0.757 37.776 38.487 0.076 0.000 0.959 166 N HN 0.694 nan 8.380 nan 0.000 0.544 167 A N -0.073 122.824 122.820 0.128 0.000 2.340 167 A HA 0.568 4.888 4.320 0.001 0.000 0.268 167 A C 0.609 178.187 177.584 -0.009 0.000 1.100 167 A CA 0.084 52.181 52.037 0.099 0.000 0.803 167 A CB 0.721 19.858 19.000 0.229 0.000 1.043 167 A HN 0.171 nan 8.150 nan 0.000 0.488 168 T N 1.825 116.330 114.554 -0.081 0.000 2.767 168 T HA 0.512 4.862 4.350 0.001 0.000 0.284 168 T C -0.468 173.975 174.700 -0.428 0.000 0.973 168 T CA -0.209 61.764 62.100 -0.212 0.000 0.996 168 T CB 0.834 69.654 68.868 -0.081 0.000 0.927 168 T HN 0.450 nan 8.240 nan 0.000 0.456 169 V N 4.207 123.739 119.914 -0.637 0.000 2.409 169 V HA 0.467 4.587 4.120 0.001 0.000 0.291 169 V C -0.040 175.567 176.094 -0.812 0.000 1.020 169 V CA -1.105 60.681 62.300 -0.858 0.000 0.848 169 V CB 1.633 32.706 31.823 -1.250 0.000 0.990 169 V HN 0.728 nan 8.190 nan 0.000 0.430 170 N N 2.910 121.244 118.700 -0.610 0.000 2.485 170 N HA 0.306 5.047 4.740 0.001 0.000 0.243 170 N C -0.142 175.153 175.510 -0.358 0.000 0.987 170 N CA -0.371 52.419 53.050 -0.433 0.000 0.940 170 N CB 0.772 39.107 38.487 -0.254 0.000 1.122 170 N HN 0.562 nan 8.380 nan 0.000 0.509 171 Y N 2.100 122.320 120.300 -0.134 0.000 2.490 171 Y HA 0.294 4.845 4.550 0.001 0.000 0.281 171 Y C 1.707 177.577 175.900 -0.051 0.000 1.174 171 Y CA 0.425 58.481 58.100 -0.074 0.000 1.295 171 Y CB -0.327 38.121 38.460 -0.021 0.000 1.062 171 Y HN 0.685 nan 8.280 nan 0.000 0.522 172 G N -0.797 108.029 108.800 0.044 0.000 2.756 172 G HA2 0.169 4.129 3.960 0.001 0.000 0.678 172 G HA3 0.169 4.129 3.960 0.001 0.000 0.678 172 G C 0.623 175.539 174.900 0.028 0.000 1.349 172 G CA -0.388 44.725 45.100 0.022 0.000 0.847 172 G HN 0.972 nan 8.290 nan 0.000 0.548 173 G N -1.109 107.699 108.800 0.013 0.000 2.258 173 G HA2 0.345 4.305 3.960 0.001 0.000 0.274 173 G HA3 0.345 4.305 3.960 0.001 0.000 0.274 173 G C 2.058 176.958 174.900 0.000 0.000 1.021 173 G CA 1.146 46.253 45.100 0.013 0.000 0.798 173 G HN 3.145 nan 8.290 nan 0.000 0.507 174 G N -1.315 107.474 108.800 -0.019 0.000 2.159 174 G HA2 -0.235 3.725 3.960 0.001 0.000 0.256 174 G HA3 -0.235 3.725 3.960 0.001 0.000 0.256 174 G C 0.017 174.871 174.900 -0.076 0.000 0.977 174 G CA 0.528 45.605 45.100 -0.038 0.000 0.652 174 G HN 0.803 nan 8.290 nan 0.000 0.531 175 D N 1.062 121.424 120.400 -0.064 0.000 2.494 175 D HA 0.457 5.097 4.640 0.001 0.000 0.217 175 D C 0.274 176.476 176.300 -0.163 0.000 1.153 175 D CA 0.143 54.070 54.000 -0.123 0.000 0.954 175 D CB 1.129 41.956 40.800 0.046 0.000 1.034 175 D HN 0.196 nan 8.370 nan 0.000 0.518 176 V N 1.978 121.724 119.914 -0.279 0.000 2.459 176 V HA 0.439 4.559 4.120 0.001 0.000 0.295 176 V C 0.439 176.181 176.094 -0.587 0.000 1.029 176 V CA -0.970 61.057 62.300 -0.455 0.000 0.874 176 V CB 1.917 33.450 31.823 -0.483 0.000 0.985 176 V HN 0.248 nan 8.190 nan 0.000 0.438 177 V N 2.392 121.925 119.914 -0.634 0.000 2.715 177 V HA 0.767 4.888 4.120 0.001 0.000 0.310 177 V C -1.271 174.465 176.094 -0.597 0.000 1.054 177 V CA -0.679 61.360 62.300 -0.435 0.000 0.928 177 V CB 1.582 33.351 31.823 -0.091 0.000 1.007 177 V HN 0.674 nan 8.190 nan 0.000 0.437 178 Y N 1.148 121.414 120.300 -0.057 0.000 2.598 178 Y HA 0.776 5.327 4.550 0.001 0.000 0.340 178 Y C 1.223 177.131 175.900 0.012 0.000 1.038 178 Y CA -0.134 57.941 58.100 -0.041 0.000 1.100 178 Y CB 1.998 40.435 38.460 -0.038 0.000 1.281 178 Y HN 1.167 nan 8.280 nan 0.000 0.488 179 G N 1.215 110.132 108.800 0.194 0.000 2.249 179 G HA2 -0.232 3.729 3.960 0.001 0.000 0.273 179 G HA3 -0.232 3.729 3.960 0.001 0.000 0.273 179 G C -0.325 174.667 174.900 0.154 0.000 1.036 179 G CA -0.263 44.927 45.100 0.149 0.000 0.824 179 G HN 0.242 nan 8.290 nan 0.000 0.504 180 M N -0.250 119.441 119.600 0.151 0.000 2.250 180 M HA 0.448 4.929 4.480 0.001 0.000 0.344 180 M C 1.042 177.506 176.300 0.273 0.000 1.150 180 M CA -1.033 54.398 55.300 0.219 0.000 1.147 180 M CB 0.727 33.444 32.600 0.195 0.000 1.498 180 M HN 0.104 nan 8.290 nan 0.000 0.461 181 I N 2.420 123.179 120.570 0.314 0.000 2.352 181 I HA 0.235 4.405 4.170 0.001 0.000 0.290 181 I C 0.706 177.022 176.117 0.332 0.000 1.036 181 I CA -0.197 61.268 61.300 0.275 0.000 1.336 181 I CB 0.440 38.586 38.000 0.243 0.000 1.407 181 I HN 0.539 nan 8.210 nan 0.000 0.497 182 R N 5.296 125.919 120.500 0.207 0.000 2.368 182 R HA 0.588 4.928 4.340 0.001 0.000 0.302 182 R C -0.465 175.820 176.300 -0.024 0.000 1.002 182 R CA -0.216 55.884 56.100 0.001 0.000 0.929 182 R CB 1.374 31.681 30.300 0.012 0.000 1.073 182 R HN 0.823 nan 8.270 nan 0.000 0.464 183 T N 0.204 114.711 114.554 -0.079 0.000 2.812 183 T HA 0.400 4.750 4.350 0.001 0.000 0.294 183 T C -0.711 173.954 174.700 -0.059 0.000 1.159 183 T CA -1.087 60.996 62.100 -0.027 0.000 1.008 183 T CB 1.434 70.326 68.868 0.040 0.000 1.289 183 T HN 0.697 nan 8.240 nan 0.000 0.514 191 c N 2.040 120.638 118.600 -0.005 0.000 2.411 191 c HA 0.822 5.393 4.570 0.001 0.000 0.358 191 c C -2.375 171.661 174.090 -0.090 0.000 1.349 191 c CA -1.905 54.381 56.329 -0.072 0.000 2.326 191 c CB 0.451 42.876 42.510 -0.142 0.000 2.166 191 c HN 0.692 nan 8.230 nan 0.000 0.609 192 P HA 0.402 nan 4.420 nan 0.000 0.271 192 P C 0.832 178.123 177.300 -0.014 0.000 1.233 192 P CA 1.960 65.047 63.100 -0.021 0.000 0.764 192 P CB 0.438 32.128 31.700 -0.017 0.000 0.825 193 G N 3.310 112.102 108.800 -0.013 0.000 2.253 193 G HA2 -0.190 3.770 3.960 0.001 0.000 0.209 193 G HA3 -0.190 3.770 3.960 0.001 0.000 0.209 193 G C 0.819 175.701 174.900 -0.031 0.000 0.997 193 G CA -0.187 44.899 45.100 -0.024 0.000 0.640 193 G HN 0.434 nan 8.290 nan 0.000 0.496 194 D N 1.182 121.569 120.400 -0.021 0.000 2.347 194 D HA 0.218 4.858 4.640 0.001 0.000 0.213 194 D C 1.422 177.711 176.300 -0.018 0.000 0.985 194 D CA 0.705 54.694 54.000 -0.017 0.000 0.879 194 D CB 0.097 40.890 40.800 -0.011 0.000 0.919 194 D HN 0.329 nan 8.370 nan 0.000 0.526 195 S N -0.550 115.148 115.700 -0.003 0.000 2.573 195 S HA 0.228 4.699 4.470 0.001 0.000 0.297 195 S C 1.574 176.142 174.600 -0.053 0.000 1.280 195 S CA 0.945 59.156 58.200 0.018 0.000 1.061 195 S CB 0.612 63.893 63.200 0.136 0.000 0.812 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.522 111.292 108.800 -0.050 0.000 2.212 196 G HA2 -0.226 3.735 3.960 0.001 0.000 0.266 196 G HA3 -0.226 3.735 3.960 0.001 0.000 0.266 196 G C 0.472 175.346 174.900 -0.042 0.000 0.978 196 G CA 0.135 45.200 45.100 -0.057 0.000 0.632 196 G HN 1.163 nan 8.290 nan 0.000 0.537 197 G N 0.945 109.726 108.800 -0.033 0.000 2.594 197 G HA2 0.522 4.483 3.960 0.001 0.000 0.243 197 G HA3 0.522 4.483 3.960 0.001 0.000 0.243 197 G C -1.538 173.348 174.900 -0.024 0.000 1.229 197 G CA -0.057 45.008 45.100 -0.058 0.000 0.843 197 G HN 0.363 nan 8.290 nan 0.000 0.578 198 P HA 0.217 nan 4.420 nan 0.000 0.275 198 P C -0.834 176.565 177.300 0.165 0.000 1.228 198 P CA -0.445 62.493 63.100 -0.271 0.000 0.786 198 P CB 1.617 32.801 31.700 -0.860 0.000 0.927 199 L N 5.023 126.416 121.223 0.283 0.000 2.343 199 L HA 0.507 4.847 4.340 0.001 0.000 0.278 199 L C -0.946 176.101 176.870 0.295 0.000 0.996 199 L CA -0.761 54.142 54.840 0.104 0.000 0.831 199 L CB 0.611 42.455 42.059 -0.359 0.000 1.232 199 L HN 0.367 nan 8.230 nan 0.000 0.413 200 Y N 1.728 122.056 120.300 0.048 0.000 2.665 200 Y HA 0.840 5.391 4.550 0.001 0.000 0.336 200 Y C -0.802 175.101 175.900 0.005 0.000 1.085 200 Y CA -1.621 56.529 58.100 0.083 0.000 1.096 200 Y CB 1.663 40.219 38.460 0.161 0.000 1.301 200 Y HN 0.421 nan 8.280 nan 0.000 0.493 201 S N 1.508 117.250 115.700 0.070 0.000 2.620 201 S HA 0.613 5.083 4.470 0.001 0.000 0.244 201 S C -0.205 174.436 174.600 0.067 0.000 1.192 201 S CA 0.151 58.325 58.200 -0.044 0.000 1.148 201 S CB -0.475 62.699 63.200 -0.043 0.000 1.106 201 S HN 1.988 nan 8.310 nan 0.000 0.474 208 R N 1.568 122.124 120.500 0.092 0.000 2.294 208 R HA 0.816 5.157 4.340 0.001 0.000 0.319 208 R C -0.051 176.292 176.300 0.072 0.000 0.984 208 R CA -0.453 55.672 56.100 0.042 0.000 0.861 208 R CB 1.530 31.844 30.300 0.022 0.000 1.104 208 R HN 0.367 nan 8.270 nan 0.000 0.451 209 A N 4.143 126.919 122.820 -0.074 0.000 2.409 209 A HA 0.259 4.580 4.320 0.001 0.000 0.267 209 A C 0.794 178.320 177.584 -0.096 0.000 1.127 209 A CA -0.375 51.532 52.037 -0.217 0.000 0.795 209 A CB 0.193 18.604 19.000 -0.981 0.000 1.061 209 A HN 0.722 nan 8.150 nan 0.000 0.502 210 I N 1.331 121.950 120.570 0.082 0.000 3.812 210 I HA 0.267 4.438 4.170 0.001 0.000 0.292 210 I C 1.173 177.359 176.117 0.116 0.000 1.206 210 I CA 1.247 62.580 61.300 0.055 0.000 1.370 210 I CB -0.674 37.338 38.000 0.020 0.000 1.328 210 I HN 0.707 nan 8.210 nan 0.000 0.453 211 G N 1.243 110.195 108.800 0.254 0.000 2.606 211 G HA2 0.661 4.621 3.960 0.001 0.000 0.300 211 G HA3 0.661 4.621 3.960 0.001 0.000 0.300 211 G C -1.870 173.322 174.900 0.487 0.000 1.360 211 G CA -0.481 44.819 45.100 0.333 0.000 0.783 211 G HN -0.041 nan 8.290 nan 0.000 0.484 212 L N 0.608 122.115 121.223 0.473 0.000 2.362 212 L HA 0.457 4.797 4.340 0.001 0.000 0.275 212 L C 0.152 177.237 176.870 0.357 0.000 0.998 212 L CA -0.821 54.248 54.840 0.383 0.000 0.820 212 L CB 2.371 44.603 42.059 0.289 0.000 1.270 212 L HN 0.461 nan 8.230 nan 0.000 0.415 213 T N 0.571 115.259 114.554 0.224 0.000 2.829 213 T HA 0.006 4.356 4.350 0.001 0.000 0.293 213 T C 0.871 175.543 174.700 -0.047 0.000 0.970 213 T CA 0.267 62.281 62.100 -0.142 0.000 1.168 213 T CB 1.161 69.979 68.868 -0.083 0.000 0.911 213 T HN 0.770 nan 8.240 nan 0.000 0.535 214 S N 2.359 118.014 115.700 -0.076 0.000 2.591 214 S HA 0.550 5.021 4.470 0.001 0.000 0.235 214 S C 0.849 175.501 174.600 0.087 0.000 1.074 214 S CA 0.590 58.879 58.200 0.150 0.000 0.925 214 S CB 0.133 63.494 63.200 0.268 0.000 0.818 214 S HN 1.046 nan 8.310 nan 0.000 0.535 215 G N -1.543 107.310 108.800 0.088 0.000 2.349 215 G HA2 0.531 4.491 3.960 0.001 0.000 0.294 215 G HA3 0.531 4.491 3.960 0.001 0.000 0.294 215 G C -0.420 174.624 174.900 0.241 0.000 1.380 215 G CA -0.004 45.168 45.100 0.119 0.000 0.811 215 G HN 1.071 nan 8.290 nan 0.000 0.519 216 G N -1.347 107.597 108.800 0.241 0.000 2.348 216 G HA2 0.832 4.792 3.960 0.001 0.000 0.296 216 G HA3 0.832 4.792 3.960 0.001 0.000 0.296 216 G C -0.548 174.445 174.900 0.156 0.000 1.258 216 G CA 1.083 46.325 45.100 0.237 0.000 0.868 216 G HN 2.125 nan 8.290 nan 0.000 0.488 217 S N -1.697 114.060 115.700 0.094 0.000 2.661 217 S HA 0.951 5.421 4.470 0.001 0.000 0.285 217 S C 0.597 175.209 174.600 0.020 0.000 1.138 217 S CA 0.535 58.772 58.200 0.062 0.000 0.855 217 S CB 1.448 64.696 63.200 0.080 0.000 1.136 217 S HN 2.876 nan 8.310 nan 0.000 0.484 218 G N 1.225 110.033 108.800 0.013 0.000 2.593 218 G HA2 0.082 4.042 3.960 0.001 0.000 0.237 218 G HA3 0.082 4.042 3.960 0.001 0.000 0.237 218 G C -0.664 174.227 174.900 -0.015 0.000 1.312 218 G CA 0.324 45.423 45.100 -0.002 0.000 0.896 218 G HN 2.116 nan 8.290 nan 0.000 0.574 219 N N -3.758 114.927 118.700 -0.025 0.000 3.179 219 N HA 0.465 5.206 4.740 0.001 0.000 0.250 219 N C 0.517 175.993 175.510 -0.057 0.000 1.507 219 N CA 0.090 53.115 53.050 -0.042 0.000 0.883 219 N CB 0.646 39.115 38.487 -0.029 0.000 1.435 219 N HN 0.810 nan 8.380 nan 0.000 0.532 220 c N -0.910 117.637 118.600 -0.089 0.000 2.456 220 c HA 0.115 4.686 4.570 0.001 0.000 0.279 220 c C 2.521 176.600 174.090 -0.020 0.000 1.427 220 c CA 1.104 57.368 56.329 -0.109 0.000 1.778 220 c CB -1.389 40.977 42.510 -0.240 0.000 1.842 220 c HN 0.796 nan 8.230 nan 0.000 0.531 221 S N 0.848 116.542 115.700 -0.009 0.000 2.356 221 S HA -0.066 4.404 4.470 0.001 0.000 0.219 221 S C 1.944 176.548 174.600 0.008 0.000 1.036 221 S CA 1.745 59.950 58.200 0.009 0.000 0.965 221 S CB -0.115 63.090 63.200 0.008 0.000 0.864 221 S HN 0.624 nan 8.310 nan 0.000 0.471 222 S N 0.565 116.265 115.700 0.001 0.000 2.528 222 S HA 0.485 4.955 4.470 0.001 0.000 0.219 222 S C 0.920 175.520 174.600 -0.000 0.000 0.985 222 S CA 0.302 58.503 58.200 0.002 0.000 0.914 222 S CB -0.033 63.167 63.200 0.001 0.000 0.776 222 S HN 1.062 nan 8.310 nan 0.000 0.526 223 G N -0.202 108.595 108.800 -0.006 0.000 2.663 223 G HA2 0.383 4.343 3.960 0.001 0.000 0.686 223 G HA3 0.383 4.343 3.960 0.001 0.000 0.686 223 G C -0.368 174.522 174.900 -0.016 0.000 1.246 223 G CA -0.696 44.399 45.100 -0.008 0.000 0.795 223 G HN 0.885 nan 8.290 nan 0.000 0.627 224 G N -1.341 107.446 108.800 -0.022 0.000 2.619 224 G HA2 0.895 4.855 3.960 0.001 0.000 0.305 224 G HA3 0.895 4.855 3.960 0.001 0.000 0.305 224 G C -0.933 173.940 174.900 -0.045 0.000 1.330 224 G CA 0.608 45.691 45.100 -0.028 0.000 0.789 224 G HN 1.363 nan 8.290 nan 0.000 0.487 225 T N 0.836 115.349 114.554 -0.068 0.000 2.812 225 T HA 0.700 5.050 4.350 0.001 0.000 0.282 225 T C -0.680 173.890 174.700 -0.217 0.000 0.990 225 T CA -0.237 61.766 62.100 -0.160 0.000 0.960 225 T CB 1.633 70.386 68.868 -0.193 0.000 0.948 225 T HN 0.545 nan 8.240 nan 0.000 0.438 226 T N 3.149 117.552 114.554 -0.252 0.000 2.861 226 T HA 0.639 4.989 4.350 0.001 0.000 0.287 226 T C -0.923 173.568 174.700 -0.349 0.000 1.003 226 T CA -0.524 61.432 62.100 -0.239 0.000 0.977 226 T CB 0.686 69.481 68.868 -0.121 0.000 0.996 226 T HN 0.329 nan 8.240 nan 0.000 0.448 227 F N 2.101 121.973 119.950 -0.130 0.000 2.450 227 F HA 0.735 5.262 4.527 0.000 0.000 0.332 227 F C -0.384 175.270 175.800 -0.242 0.000 1.093 227 F CA -1.027 56.968 58.000 -0.008 0.000 1.003 227 F CB 1.069 40.085 39.000 0.027 0.000 1.151 227 F HN 0.424 nan 8.300 nan 0.000 0.474 228 F N 0.354 120.476 119.950 0.287 0.000 2.563 228 F HA 0.440 4.967 4.527 0.001 0.000 0.316 228 F C -0.282 175.657 175.800 0.231 0.000 1.076 228 F CA -1.203 56.934 58.000 0.230 0.000 0.921 228 F CB 1.774 40.874 39.000 0.167 0.000 1.209 228 F HN 0.278 nan 8.300 nan 0.000 0.462 229 Q N 3.909 123.944 119.800 0.393 0.000 2.279 229 Q HA 0.437 4.778 4.340 0.001 0.000 0.256 229 Q C -2.792 173.386 176.000 0.296 0.000 0.937 229 Q CA -2.007 53.993 55.803 0.329 0.000 0.933 229 Q CB 1.420 30.364 28.738 0.343 0.000 1.189 229 Q HN 0.148 nan 8.270 nan 0.000 0.417 230 P HA -0.095 nan 4.420 nan 0.000 0.263 230 P C 0.099 177.462 177.300 0.106 0.000 1.195 230 P CA 0.075 63.266 63.100 0.151 0.000 0.762 230 P CB 0.980 32.746 31.700 0.110 0.000 0.799 231 V N 3.767 123.730 119.914 0.082 0.000 2.667 231 V HA -0.184 3.937 4.120 0.001 0.000 0.252 231 V C 1.988 178.032 176.094 -0.083 0.000 1.065 231 V CA 2.722 65.032 62.300 0.018 0.000 1.083 231 V CB -1.248 30.574 31.823 -0.001 0.000 0.692 231 V HN 0.690 nan 8.190 nan 0.000 0.468 232 T N -2.149 112.364 114.554 -0.067 0.000 2.720 232 T HA -0.259 4.091 4.350 0.001 0.000 0.268 232 T C 1.656 176.280 174.700 -0.126 0.000 1.037 232 T CA 1.820 63.867 62.100 -0.089 0.000 1.144 232 T CB -0.530 68.306 68.868 -0.055 0.000 0.864 232 T HN 0.639 nan 8.240 nan 0.000 0.444 233 E N 1.903 122.033 120.200 -0.118 0.000 2.153 233 E HA 0.038 4.389 4.350 0.001 0.000 0.194 233 E C 2.067 178.404 176.600 -0.438 0.000 0.988 233 E CA 0.871 57.169 56.400 -0.169 0.000 0.811 233 E CB -0.296 29.380 29.700 -0.041 0.000 0.746 233 E HN 0.683 nan 8.360 nan 0.000 0.466 234 A N 1.199 123.663 122.820 -0.593 0.000 2.223 234 A HA 0.086 4.407 4.320 0.001 0.000 0.222 234 A C 1.763 179.020 177.584 -0.545 0.000 1.317 234 A CA 0.044 51.481 52.037 -1.000 0.000 0.985 234 A CB -0.758 17.813 19.000 -0.715 0.000 0.858 234 A HN 0.098 nan 8.150 nan 0.000 0.496 235 V N -0.966 118.834 119.914 -0.191 0.000 2.514 235 V HA -0.519 3.602 4.120 0.001 0.000 0.201 235 V C 2.788 178.775 176.094 -0.179 0.000 1.178 235 V CA 2.737 64.949 62.300 -0.147 0.000 1.100 235 V CB -1.816 29.936 31.823 -0.118 0.000 1.179 235 V HN 0.817 nan 8.190 nan 0.000 0.487 236 A N -1.897 120.734 122.820 -0.315 0.000 1.940 236 A HA -0.217 4.103 4.320 0.001 0.000 0.219 236 A C 1.741 179.149 177.584 -0.293 0.000 1.176 236 A CA 2.523 54.338 52.037 -0.370 0.000 0.631 236 A CB -0.502 18.135 19.000 -0.605 0.000 0.814 236 A HN 0.735 nan 8.150 nan 0.000 0.446 237 Y N -1.180 119.041 120.300 -0.130 0.000 2.458 237 Y HA 0.387 4.938 4.550 0.002 0.000 0.256 237 Y C 1.766 177.570 175.900 -0.160 0.000 1.159 237 Y CA -0.546 57.460 58.100 -0.156 0.000 1.261 237 Y CB -0.530 37.791 38.460 -0.232 0.000 1.119 237 Y HN 0.414 nan 8.280 nan 0.000 0.524 238 G N 1.134 109.930 108.800 -0.006 0.000 2.249 238 G HA2 -0.210 3.751 3.960 0.001 0.000 0.273 238 G HA3 -0.210 3.751 3.960 0.001 0.000 0.273 238 G C 0.086 174.966 174.900 -0.034 0.000 1.036 238 G CA 0.436 45.521 45.100 -0.024 0.000 0.824 238 G HN 0.406 nan 8.290 nan 0.000 0.504 239 V N -3.018 116.873 119.914 -0.037 0.000 3.177 239 V HA 1.019 5.139 4.120 0.001 0.000 0.319 239 V C 0.267 176.356 176.094 -0.008 0.000 1.125 239 V CA -0.166 62.114 62.300 -0.032 0.000 1.029 239 V CB 2.006 33.794 31.823 -0.058 0.000 1.119 239 V HN 1.626 nan 8.190 nan 0.000 0.452 240 S N 0.015 115.734 115.700 0.032 0.000 2.556 240 S HA 0.771 5.241 4.470 0.001 0.000 0.271 240 S C -0.483 174.184 174.600 0.112 0.000 1.135 240 S CA -0.227 57.994 58.200 0.036 0.000 0.858 240 S CB 1.205 64.421 63.200 0.026 0.000 1.114 240 S HN 2.145 nan 8.310 nan 0.000 0.468 241 V N 0.445 120.387 119.914 0.047 0.000 3.133 241 V HA 0.811 4.932 4.120 0.001 0.000 0.305 241 V C -0.346 175.842 176.094 0.156 0.000 1.084 241 V CA -0.326 61.998 62.300 0.041 0.000 1.089 241 V CB -0.362 31.379 31.823 -0.137 0.000 1.073 241 V HN 1.325 nan 8.190 nan 0.000 0.477 242 Y N 0.000 120.330 120.300 0.050 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 242 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 242 Y CB 0.000 38.511 38.460 0.084 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758