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 1sgn_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 TFFQPVTEAS 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 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 38.026 38.000 0.044 0.000 1.214 17 S N 3.997 119.671 115.700 -0.043 0.000 2.720 17 S HA 0.807 5.277 4.470 0.001 0.000 0.287 17 S C -0.104 174.421 174.600 -0.124 0.000 1.168 17 S CA -0.279 57.882 58.200 -0.065 0.000 0.832 17 S CB 1.310 64.471 63.200 -0.066 0.000 1.166 17 S HN 1.089 nan 8.310 nan 0.000 0.493 18 G N -0.346 108.359 108.800 -0.159 0.000 2.305 18 G HA2 0.508 4.469 3.960 0.001 0.000 0.243 18 G HA3 0.508 4.469 3.960 0.001 0.000 0.243 18 G C 0.742 175.520 174.900 -0.204 0.000 1.288 18 G CA 0.392 45.338 45.100 -0.257 0.000 0.901 18 G HN 1.899 nan 8.290 nan 0.000 0.516 30 A N 0.864 123.632 122.820 -0.087 0.000 2.462 30 A HA 0.605 4.925 4.320 0.001 0.000 0.243 30 A C 0.298 177.786 177.584 -0.161 0.000 1.076 30 A CA -0.011 51.926 52.037 -0.167 0.000 0.773 30 A CB -0.161 18.757 19.000 -0.137 0.000 1.010 30 A HN 0.482 nan 8.150 nan 0.000 0.493 31 I N -1.149 119.279 120.570 -0.237 0.000 2.582 31 I HA 0.717 4.888 4.170 0.001 0.000 0.292 31 I C -1.644 174.516 176.117 0.072 0.000 1.066 31 I CA -0.896 60.420 61.300 0.026 0.000 1.053 31 I CB 1.900 39.868 38.000 -0.053 0.000 1.241 31 I HN 0.521 nan 8.210 nan 0.000 0.421 32 Y N 3.464 124.063 120.300 0.500 0.000 2.376 32 Y HA 0.645 5.197 4.550 0.003 0.000 0.340 32 Y C 0.620 176.672 175.900 0.252 0.000 0.965 32 Y CA -0.498 57.821 58.100 0.364 0.000 1.078 32 Y CB 2.250 40.858 38.460 0.245 0.000 1.193 32 Y HN 0.824 nan 8.280 nan 0.000 0.452 33 S N 0.347 116.045 115.700 -0.004 0.000 2.753 33 S HA 0.624 5.094 4.470 0.001 0.000 0.302 33 S C 0.063 174.635 174.600 -0.048 0.000 1.104 33 S CA -0.807 57.090 58.200 -0.504 0.000 0.968 33 S CB 1.293 63.812 63.200 -1.135 0.000 1.278 33 S HN 0.499 nan 8.310 nan 0.000 0.549 40 G N 0.901 109.723 108.800 0.037 0.000 2.588 40 G HA2 0.629 4.589 3.960 0.001 0.000 0.281 40 G HA3 0.629 4.589 3.960 0.001 0.000 0.281 40 G C -2.039 172.924 174.900 0.106 0.000 1.223 40 G CA -0.609 44.537 45.100 0.076 0.000 0.871 40 G HN 0.482 nan 8.290 nan 0.000 0.492 41 R N -1.146 119.378 120.500 0.039 0.000 2.599 41 R HA 0.723 5.063 4.340 0.001 0.000 0.295 41 R C -0.975 175.297 176.300 -0.048 0.000 0.963 41 R CA -0.355 55.677 56.100 -0.113 0.000 0.883 41 R CB 1.562 31.701 30.300 -0.268 0.000 1.171 41 R HN 0.671 nan 8.270 nan 0.000 0.450 42 c N 0.531 119.106 118.600 -0.041 0.000 3.256 42 c HA 0.680 5.251 4.570 0.001 0.000 0.361 42 c C -0.600 173.407 174.090 -0.137 0.000 1.665 42 c CA -0.550 55.748 56.329 -0.053 0.000 1.445 42 c CB 2.411 44.911 42.510 -0.017 0.000 2.144 42 c HN 0.864 nan 8.230 nan 0.000 0.448 43 S N 0.335 115.947 115.700 -0.147 0.000 2.532 43 S HA 0.610 5.080 4.470 0.001 0.000 0.301 43 S C -0.861 173.589 174.600 -0.250 0.000 1.083 43 S CA -0.361 57.733 58.200 -0.177 0.000 1.025 43 S CB 1.301 64.431 63.200 -0.117 0.000 1.056 43 S HN 0.587 nan 8.310 nan 0.000 0.494 44 L N 2.810 123.834 121.223 -0.332 0.000 2.380 44 L HA 0.471 4.811 4.340 0.001 0.000 0.273 44 L C 1.211 177.902 176.870 -0.298 0.000 1.138 44 L CA 0.216 54.784 54.840 -0.453 0.000 0.832 44 L CB 0.491 42.208 42.059 -0.569 0.000 1.124 44 L HN 0.854 nan 8.230 nan 0.000 0.454 45 G N 4.207 112.885 108.800 -0.204 0.000 2.655 45 G HA2 0.065 4.025 3.960 0.001 0.000 0.217 45 G HA3 0.065 4.025 3.960 0.001 0.000 0.217 45 G C -0.303 174.266 174.900 -0.552 0.000 1.279 45 G CA 0.024 44.946 45.100 -0.296 0.000 0.870 45 G HN 0.439 nan 8.290 nan 0.000 0.560 46 F N 0.043 120.023 119.950 0.050 0.000 2.576 46 F HA 0.483 5.011 4.527 0.001 0.000 0.313 46 F C -0.025 175.839 175.800 0.106 0.000 1.078 46 F CA -1.164 56.851 58.000 0.026 0.000 0.921 46 F CB 1.736 40.742 39.000 0.010 0.000 1.232 46 F HN -0.051 nan 8.300 nan 0.000 0.459 47 N N -0.164 118.684 118.700 0.247 0.000 2.364 47 N HA 0.092 4.832 4.740 0.001 0.000 0.264 47 N C 0.838 176.503 175.510 0.259 0.000 1.263 47 N CA 0.146 53.393 53.050 0.328 0.000 0.959 47 N CB 0.863 39.503 38.487 0.255 0.000 1.204 47 N HN 0.610 nan 8.380 nan 0.000 0.550 48 S N -1.641 113.993 115.700 -0.109 0.000 2.626 48 S HA -0.057 4.414 4.470 0.001 0.000 0.245 48 S C 0.469 174.997 174.600 -0.120 0.000 0.973 48 S CA 0.389 58.530 58.200 -0.099 0.000 0.959 48 S CB -0.654 62.536 63.200 -0.016 0.000 0.762 48 S HN 0.407 nan 8.310 nan 0.000 0.539 49 T N 2.343 116.789 114.554 -0.180 0.000 2.749 49 T HA 0.456 4.806 4.350 0.001 0.000 0.287 49 T C -0.810 173.714 174.700 -0.292 0.000 0.970 49 T CA -0.380 61.612 62.100 -0.180 0.000 0.980 49 T CB 0.348 69.129 68.868 -0.145 0.000 0.924 49 T HN 0.223 nan 8.240 nan 0.000 0.456 50 Y N 2.416 122.636 120.300 -0.135 0.000 2.334 50 Y HA 0.573 5.123 4.550 0.001 0.000 0.328 50 Y C -0.179 175.749 175.900 0.047 0.000 1.130 50 Y CA -0.444 57.692 58.100 0.061 0.000 1.163 50 Y CB 0.942 39.412 38.460 0.017 0.000 1.207 50 Y HN 0.601 nan 8.280 nan 0.000 0.471 51 Y N 1.481 122.053 120.300 0.454 0.000 2.689 51 Y HA 0.586 5.137 4.550 0.001 0.000 0.333 51 Y C -1.026 175.046 175.900 0.286 0.000 1.190 51 Y CA -1.750 56.461 58.100 0.186 0.000 1.063 51 Y CB 1.643 40.096 38.460 -0.012 0.000 1.294 51 Y HN 0.410 nan 8.280 nan 0.000 0.466 52 F N -0.667 119.349 119.950 0.111 0.000 2.588 52 F HA 0.847 5.373 4.527 -0.000 0.000 0.310 52 F C -1.946 173.842 175.800 -0.019 0.000 1.082 52 F CA -1.535 56.508 58.000 0.071 0.000 0.929 52 F CB 0.795 39.768 39.000 -0.045 0.000 1.254 52 F HN 0.223 nan 8.300 nan 0.000 0.455 53 L N 2.109 123.532 121.223 0.333 0.000 2.379 53 L HA 0.789 5.130 4.340 0.001 0.000 0.269 53 L C 0.305 177.315 176.870 0.234 0.000 1.084 53 L CA -0.429 54.543 54.840 0.219 0.000 0.802 53 L CB 1.788 44.002 42.059 0.259 0.000 1.175 53 L HN 1.029 nan 8.230 nan 0.000 0.448 54 T N 0.352 114.980 114.554 0.123 0.000 2.648 54 T HA 0.643 4.993 4.350 0.001 0.000 0.304 54 T C -1.258 173.451 174.700 0.015 0.000 1.312 54 T CA -0.078 62.037 62.100 0.024 0.000 1.023 54 T CB 1.264 70.077 68.868 -0.092 0.000 1.612 54 T HN 0.673 nan 8.240 nan 0.000 0.487 55 A N 0.143 122.900 122.820 -0.105 0.000 2.407 55 A HA 0.558 4.879 4.320 0.001 0.000 0.248 55 A C 1.589 179.069 177.584 -0.173 0.000 1.082 55 A CA 0.438 52.382 52.037 -0.157 0.000 0.785 55 A CB -0.230 18.471 19.000 -0.497 0.000 1.020 55 A HN 1.128 nan 8.150 nan 0.000 0.489 56 G N 0.532 109.302 108.800 -0.050 0.000 2.422 56 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 56 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 56 G C 1.241 176.047 174.900 -0.156 0.000 1.146 56 G CA 1.223 46.329 45.100 0.010 0.000 0.769 56 G HN 1.054 nan 8.290 nan 0.000 0.547 57 H N -0.841 117.935 119.070 -0.490 0.000 2.545 57 H HA 0.042 4.599 4.556 0.001 0.000 0.282 57 H C 1.911 177.062 175.328 -0.295 0.000 1.020 57 H CA 1.092 56.640 56.048 -0.834 0.000 1.243 57 H CB -0.657 28.166 29.762 -1.565 0.000 1.377 57 H HN 0.322 nan 8.280 nan 0.000 0.581 58 c N 1.332 119.639 118.600 -0.487 0.000 2.518 58 c HA -0.006 4.564 4.570 0.001 0.000 0.283 58 c C 2.910 177.149 174.090 0.249 0.000 1.351 58 c CA 1.080 57.355 56.329 -0.090 0.000 1.745 58 c CB -0.361 42.086 42.510 -0.105 0.000 2.107 58 c HN 0.813 nan 8.230 nan 0.000 0.502 59 T N -1.195 113.454 114.554 0.159 0.000 3.055 59 T HA -0.043 4.308 4.350 0.001 0.000 0.265 59 T C 0.371 175.189 174.700 0.196 0.000 1.111 59 T CA 0.659 62.937 62.100 0.296 0.000 1.118 59 T CB -0.268 68.689 68.868 0.148 0.000 0.909 59 T HN 0.484 nan 8.240 nan 0.000 0.501 63 A N 0.087 122.926 122.820 0.032 0.000 2.337 63 A HA 0.843 5.163 4.320 0.001 0.000 0.329 63 A C 1.038 178.582 177.584 -0.067 0.000 1.146 63 A CA 0.467 52.453 52.037 -0.086 0.000 0.800 63 A CB 1.379 20.276 19.000 -0.173 0.000 1.220 63 A HN 0.708 nan 8.150 nan 0.000 0.472 64 T N -1.374 113.089 114.554 -0.151 0.000 3.111 64 T HA 0.201 4.551 4.350 0.001 0.000 0.236 64 T C 0.724 175.311 174.700 -0.189 0.000 0.984 64 T CA 1.068 63.108 62.100 -0.100 0.000 1.195 64 T CB -0.375 68.451 68.868 -0.069 0.000 0.929 64 T HN 0.523 nan 8.240 nan 0.000 0.431 65 T N 1.714 116.044 114.554 -0.374 0.000 2.902 65 T HA 0.553 4.904 4.350 0.001 0.000 0.283 65 T C -1.533 172.628 174.700 -0.898 0.000 1.009 65 T CA -0.551 61.206 62.100 -0.573 0.000 1.051 65 T CB 1.005 69.380 68.868 -0.821 0.000 0.999 65 T HN 0.403 nan 8.240 nan 0.000 0.474 66 W N 1.324 122.329 121.300 -0.492 0.000 2.666 66 W HA 0.632 5.294 4.660 0.002 0.000 0.334 66 W C -0.731 175.600 176.519 -0.314 0.000 1.051 66 W CA -0.710 56.524 57.345 -0.185 0.000 1.224 66 W CB 1.180 30.683 29.460 0.073 0.000 1.405 66 W HN 0.471 nan 8.180 nan 0.000 0.513 67 W N 0.987 122.504 121.300 0.361 0.000 2.820 67 W HA 0.723 5.381 4.660 -0.003 0.000 0.350 67 W C -0.076 176.646 176.519 0.338 0.000 1.116 67 W CA -1.461 56.043 57.345 0.264 0.000 1.146 67 W CB 1.361 30.902 29.460 0.136 0.000 1.433 67 W HN 0.422 nan 8.180 nan 0.000 0.561 79 S N -0.447 114.580 115.700 -1.121 0.000 2.419 79 S HA -0.090 4.380 4.470 0.001 0.000 0.235 79 S C 1.674 175.939 174.600 -0.557 0.000 1.019 79 S CA 1.102 58.661 58.200 -1.069 0.000 0.982 79 S CB -0.496 62.386 63.200 -0.530 0.000 0.789 79 S HN 0.868 nan 8.310 nan 0.000 0.490 80 A N 0.990 123.572 122.820 -0.396 0.000 2.167 80 A HA 0.305 4.626 4.320 0.001 0.000 0.214 80 A C 1.154 178.508 177.584 -0.382 0.000 1.151 80 A CA 0.458 52.317 52.037 -0.297 0.000 0.735 80 A CB -0.486 18.401 19.000 -0.188 0.000 0.802 80 A HN 0.390 nan 8.150 nan 0.000 0.467 81 R N -1.417 118.798 120.500 -0.475 0.000 3.423 81 R HA -0.136 4.204 4.340 0.001 0.000 0.271 81 R C 1.003 177.068 176.300 -0.392 0.000 1.093 81 R CA 1.228 56.838 56.100 -0.816 0.000 0.730 81 R CB -2.857 26.601 30.300 -1.403 0.000 1.190 81 R HN 0.790 nan 8.270 nan 0.000 0.437 82 T N -6.951 107.555 114.554 -0.080 0.000 3.023 82 T HA 0.117 4.468 4.350 0.001 0.000 0.249 82 T C 0.777 175.589 174.700 0.186 0.000 1.050 82 T CA 0.611 62.737 62.100 0.043 0.000 1.088 82 T CB 0.502 69.366 68.868 -0.006 0.000 0.946 82 T HN 0.125 nan 8.240 nan 0.000 0.480 83 T N 3.332 118.032 114.554 0.244 0.000 2.781 83 T HA 0.600 4.951 4.350 0.001 0.000 0.305 83 T C -0.220 174.688 174.700 0.346 0.000 1.001 83 T CA -0.502 61.746 62.100 0.246 0.000 0.950 83 T CB 1.279 70.252 68.868 0.175 0.000 0.955 83 T HN 0.136 nan 8.240 nan 0.000 0.471 84 V N 5.248 125.307 119.914 0.242 0.000 2.686 84 V HA 0.250 4.371 4.120 0.001 0.000 0.295 84 V C 1.119 177.267 176.094 0.089 0.000 1.055 84 V CA -0.136 62.189 62.300 0.043 0.000 1.050 84 V CB 1.151 32.950 31.823 -0.040 0.000 0.984 84 V HN 0.835 nan 8.190 nan 0.000 0.482 85 L N 2.299 123.557 121.223 0.059 0.000 2.453 85 L HA 0.580 4.920 4.340 0.001 0.000 0.190 85 L C 1.070 178.013 176.870 0.121 0.000 1.093 85 L CA 1.043 56.002 54.840 0.197 0.000 0.834 85 L CB 0.186 42.423 42.059 0.297 0.000 1.090 85 L HN 0.873 nan 8.230 nan 0.000 0.489 86 G N -0.646 108.159 108.800 0.008 0.000 2.335 86 G HA2 0.341 4.302 3.960 0.001 0.000 0.291 86 G HA3 0.341 4.302 3.960 0.001 0.000 0.291 86 G C -1.377 173.490 174.900 -0.056 0.000 1.261 86 G CA 0.132 45.197 45.100 -0.058 0.000 0.871 86 G HN 0.024 nan 8.290 nan 0.000 0.491 87 T N -2.134 112.380 114.554 -0.068 0.000 2.893 87 T HA 0.648 4.999 4.350 0.001 0.000 0.291 87 T C 0.022 174.716 174.700 -0.010 0.000 1.028 87 T CA -0.211 61.880 62.100 -0.016 0.000 0.995 87 T CB 1.539 70.376 68.868 -0.051 0.000 1.051 87 T HN 0.727 nan 8.240 nan 0.000 0.470 88 T N 2.681 117.289 114.554 0.090 0.000 2.934 88 T HA 0.176 4.527 4.350 0.001 0.000 0.306 88 T C 1.036 175.727 174.700 -0.015 0.000 1.042 88 T CA -0.234 61.892 62.100 0.045 0.000 1.145 88 T CB 0.551 69.514 68.868 0.159 0.000 0.982 88 T HN 0.744 nan 8.240 nan 0.000 0.544 89 S N 1.014 116.673 115.700 -0.069 0.000 2.524 89 S HA 0.423 4.893 4.470 0.001 0.000 0.222 89 S C 0.841 175.378 174.600 -0.105 0.000 1.040 89 S CA -0.079 58.082 58.200 -0.066 0.000 0.915 89 S CB 0.761 63.940 63.200 -0.035 0.000 0.831 89 S HN 1.006 nan 8.310 nan 0.000 0.492 90 G N 0.302 109.017 108.800 -0.140 0.000 2.703 90 G HA2 0.585 4.546 3.960 0.001 0.000 0.294 90 G HA3 0.585 4.546 3.960 0.001 0.000 0.294 90 G C -1.213 173.742 174.900 0.092 0.000 1.451 90 G CA -0.234 44.847 45.100 -0.032 0.000 0.869 90 G HN 0.111 nan 8.290 nan 0.000 0.516 100 N N -1.089 117.475 118.700 -0.226 0.000 1.980 100 N HA -0.177 4.563 4.740 0.001 0.000 0.214 100 N C -0.397 175.139 175.510 0.044 0.000 0.464 100 N CA 1.767 54.837 53.050 0.034 0.000 4.270 100 N CB -1.324 37.207 38.487 0.074 0.000 0.738 100 N HN 0.562 nan 8.380 nan 0.000 0.226 101 N N 0.964 119.641 118.700 -0.038 0.000 2.813 101 N HA 0.334 5.074 4.740 0.001 0.000 0.320 101 N C -1.266 174.276 175.510 0.055 0.000 1.315 101 N CA -0.033 52.995 53.050 -0.035 0.000 0.871 101 N CB 0.733 39.048 38.487 -0.288 0.000 1.241 101 N HN 0.380 nan 8.380 nan 0.000 0.602 102 D N -0.138 120.316 120.400 0.089 0.000 2.823 102 D HA 0.190 4.831 4.640 0.001 0.000 0.255 102 D C -1.703 174.729 176.300 0.219 0.000 1.257 102 D CA -0.216 53.942 54.000 0.263 0.000 0.803 102 D CB -0.291 40.758 40.800 0.416 0.000 1.384 102 D HN 0.444 nan 8.370 nan 0.000 0.541 103 Y N -0.813 119.609 120.300 0.203 0.000 2.571 103 Y HA 0.870 5.420 4.550 0.000 0.000 0.341 103 Y C -0.357 175.657 175.900 0.190 0.000 1.076 103 Y CA -1.440 56.761 58.100 0.169 0.000 1.029 103 Y CB 1.182 39.741 38.460 0.165 0.000 1.308 103 Y HN 0.067 nan 8.280 nan 0.000 0.461 104 G N 1.523 110.566 108.800 0.405 0.000 2.695 104 G HA2 0.675 4.636 3.960 0.001 0.000 0.290 104 G HA3 0.675 4.636 3.960 0.001 0.000 0.290 104 G C -2.290 172.668 174.900 0.096 0.000 1.410 104 G CA -1.063 44.197 45.100 0.267 0.000 0.844 104 G HN 1.047 nan 8.290 nan 0.000 0.478 105 I N -0.094 120.372 120.570 -0.174 0.000 2.686 105 I HA 0.691 4.862 4.170 0.001 0.000 0.295 105 I C -1.320 174.541 176.117 -0.427 0.000 1.114 105 I CA -1.018 60.058 61.300 -0.373 0.000 1.038 105 I CB 2.300 39.893 38.000 -0.678 0.000 1.238 105 I HN 0.327 nan 8.210 nan 0.000 0.420 106 V N 6.875 126.400 119.914 -0.648 0.000 2.540 106 V HA 0.494 4.614 4.120 0.001 0.000 0.302 106 V C -0.171 175.603 176.094 -0.534 0.000 1.035 106 V CA -0.684 61.166 62.300 -0.750 0.000 0.873 106 V CB 1.772 32.673 31.823 -1.537 0.000 0.992 106 V HN 0.708 nan 8.190 nan 0.000 0.428 107 R N 3.099 123.441 120.500 -0.264 0.000 2.265 107 R HA 0.378 4.719 4.340 0.001 0.000 0.314 107 R C -1.123 175.028 176.300 -0.249 0.000 1.053 107 R CA -0.468 55.468 56.100 -0.273 0.000 0.931 107 R CB 0.480 30.652 30.300 -0.213 0.000 1.024 107 R HN 0.640 nan 8.270 nan 0.000 0.457 108 Y N 2.312 122.509 120.300 -0.171 0.000 2.526 108 Y HA -0.033 4.517 4.550 -0.000 0.000 0.330 108 Y C 1.545 177.404 175.900 -0.067 0.000 1.156 108 Y CA 0.969 59.042 58.100 -0.045 0.000 1.419 108 Y CB 1.418 39.895 38.460 0.027 0.000 1.250 108 Y HN 0.727 nan 8.280 nan 0.000 0.540 109 T N -1.769 112.866 114.554 0.135 0.000 3.004 109 T HA 0.129 4.479 4.350 0.001 0.000 0.266 109 T C 0.138 174.884 174.700 0.077 0.000 0.986 109 T CA -0.489 61.646 62.100 0.058 0.000 0.902 109 T CB -0.349 68.524 68.868 0.007 0.000 1.118 109 T HN 0.584 nan 8.240 nan 0.000 0.522 110 N N 1.724 120.511 118.700 0.145 0.000 2.419 110 N HA 0.230 4.971 4.740 0.001 0.000 0.264 110 N C 1.283 176.821 175.510 0.047 0.000 1.031 110 N CA 0.055 53.168 53.050 0.105 0.000 0.951 110 N CB 1.344 39.923 38.487 0.153 0.000 1.101 110 N HN 0.239 nan 8.380 nan 0.000 0.488 111 T N -0.988 113.572 114.554 0.009 0.000 3.035 111 T HA -0.086 4.264 4.350 0.001 0.000 0.259 111 T C 1.716 176.378 174.700 -0.064 0.000 1.078 111 T CA 1.267 63.347 62.100 -0.035 0.000 1.132 111 T CB -0.304 68.550 68.868 -0.023 0.000 0.900 111 T HN 0.630 nan 8.240 nan 0.000 0.480 112 T N -0.386 114.146 114.554 -0.037 0.000 3.039 112 T HA 0.336 4.687 4.350 0.001 0.000 0.250 112 T C 0.906 175.572 174.700 -0.057 0.000 1.052 112 T CA -0.502 61.571 62.100 -0.045 0.000 1.125 112 T CB -0.670 68.187 68.868 -0.018 0.000 0.908 112 T HN 0.440 nan 8.240 nan 0.000 0.473 113 I N 4.467 125.014 120.570 -0.037 0.000 2.741 113 I HA 0.137 4.308 4.170 0.001 0.000 0.288 113 I C -2.185 173.867 176.117 -0.109 0.000 1.192 113 I CA -2.175 59.105 61.300 -0.033 0.000 1.426 113 I CB 0.792 38.816 38.000 0.038 0.000 1.367 113 I HN 0.098 nan 8.210 nan 0.000 0.563 114 P HA 0.096 nan 4.420 nan 0.000 0.271 114 P C -1.579 175.644 177.300 -0.128 0.000 1.216 114 P CA -0.050 62.985 63.100 -0.109 0.000 0.771 114 P CB 0.273 31.938 31.700 -0.057 0.000 0.864 115 K N 2.300 122.589 120.400 -0.184 0.000 2.459 115 K HA 0.251 4.572 4.320 0.001 0.000 0.218 115 K C -0.603 176.037 176.600 0.067 0.000 1.067 115 K CA -0.513 55.696 56.287 -0.129 0.000 1.045 115 K CB 0.394 32.669 32.500 -0.376 0.000 1.623 115 K HN 0.347 nan 8.250 nan 0.000 0.509 116 D N 1.133 121.560 120.400 0.045 0.000 2.424 116 D HA 0.016 4.656 4.640 0.001 0.000 0.244 116 D C 0.863 177.169 176.300 0.010 0.000 1.134 116 D CA 0.186 54.218 54.000 0.054 0.000 0.881 116 D CB 1.375 42.178 40.800 0.005 0.000 1.191 116 D HN 0.575 nan 8.370 nan 0.000 0.445 117 G N 1.302 110.076 108.800 -0.042 0.000 3.541 117 G HA2 0.324 4.284 3.960 0.001 0.000 0.253 117 G HA3 0.324 4.284 3.960 0.001 0.000 0.253 117 G C 0.361 175.169 174.900 -0.154 0.000 1.017 117 G CA -0.208 44.692 45.100 -0.334 0.000 1.832 117 G HN 0.491 nan 8.290 nan 0.000 0.649 118 T N -3.305 111.188 114.554 -0.102 0.000 2.778 118 T HA 0.606 4.957 4.350 0.001 0.000 0.293 118 T C -1.166 173.455 174.700 -0.133 0.000 1.144 118 T CA -0.733 61.306 62.100 -0.102 0.000 1.010 118 T CB 2.316 71.134 68.868 -0.083 0.000 1.325 118 T HN 0.116 nan 8.240 nan 0.000 0.515 119 V N 1.908 121.696 119.914 -0.211 0.000 2.325 119 V HA 0.667 4.788 4.120 0.001 0.000 0.280 119 V C 1.321 177.299 176.094 -0.192 0.000 1.016 119 V CA 0.383 62.517 62.300 -0.276 0.000 0.818 119 V CB -0.033 31.457 31.823 -0.555 0.000 1.019 119 V HN 1.615 nan 8.190 nan 0.000 0.434 120 G N 4.924 113.653 108.800 -0.119 0.000 2.596 120 G HA2 -0.216 3.745 3.960 0.001 0.000 0.295 120 G HA3 -0.216 3.745 3.960 0.001 0.000 0.295 120 G C 1.006 175.867 174.900 -0.064 0.000 1.240 120 G CA 0.389 45.448 45.100 -0.069 0.000 0.985 120 G HN 1.387 nan 8.290 nan 0.000 0.555 121 G N -0.064 108.710 108.800 -0.043 0.000 2.920 121 G HA2 0.342 4.303 3.960 0.001 0.000 0.208 121 G HA3 0.342 4.303 3.960 0.001 0.000 0.208 121 G C 0.805 175.673 174.900 -0.053 0.000 1.159 121 G CA 1.337 46.413 45.100 -0.039 0.000 0.784 121 G HN 0.837 nan 8.290 nan 0.000 0.535 122 Q N 1.363 121.108 119.800 -0.092 0.000 2.293 122 Q HA 0.239 4.579 4.340 0.001 0.000 0.263 122 Q C -0.668 175.255 176.000 -0.127 0.000 1.002 122 Q CA -0.447 55.290 55.803 -0.110 0.000 0.910 122 Q CB 0.745 29.384 28.738 -0.165 0.000 1.185 122 Q HN 0.099 nan 8.270 nan 0.000 0.401 123 D N 3.271 123.629 120.400 -0.069 0.000 2.382 123 D HA 0.197 4.837 4.640 0.001 0.000 0.245 123 D C -0.617 175.646 176.300 -0.062 0.000 1.120 123 D CA -0.044 53.923 54.000 -0.056 0.000 0.890 123 D CB 0.565 41.351 40.800 -0.022 0.000 1.201 123 D HN 0.485 nan 8.370 nan 0.000 0.433 124 I N 2.548 123.082 120.570 -0.061 0.000 2.465 124 I HA 0.136 4.307 4.170 0.001 0.000 0.291 124 I C 1.197 177.282 176.117 -0.053 0.000 1.014 124 I CA -0.277 60.992 61.300 -0.051 0.000 1.093 124 I CB 1.492 39.471 38.000 -0.035 0.000 1.267 124 I HN 0.565 nan 8.210 nan 0.000 0.431 125 T N 0.508 115.038 114.554 -0.040 0.000 3.004 125 T HA 0.277 4.627 4.350 0.001 0.000 0.266 125 T C 0.388 175.066 174.700 -0.037 0.000 0.986 125 T CA 0.230 62.314 62.100 -0.026 0.000 0.902 125 T CB 0.276 69.140 68.868 -0.007 0.000 1.118 125 T HN 0.643 nan 8.240 nan 0.000 0.522 126 S N -0.155 115.506 115.700 -0.065 0.000 2.636 126 S HA 0.778 5.249 4.470 0.001 0.000 0.266 126 S C -1.399 173.132 174.600 -0.115 0.000 1.147 126 S CA -0.651 57.505 58.200 -0.073 0.000 0.815 126 S CB 1.056 64.230 63.200 -0.043 0.000 1.119 126 S HN 0.915 nan 8.310 nan 0.000 0.470 127 A N 0.183 122.932 122.820 -0.117 0.000 2.356 127 A HA 1.054 5.375 4.320 0.001 0.000 0.323 127 A C -0.073 177.460 177.584 -0.086 0.000 1.119 127 A CA -0.482 51.468 52.037 -0.145 0.000 0.790 127 A CB 1.181 20.075 19.000 -0.176 0.000 1.273 127 A HN 2.246 nan 8.150 nan 0.000 0.452 128 A N 1.089 123.866 122.820 -0.071 0.000 2.609 128 A HA 0.692 5.013 4.320 0.001 0.000 0.291 128 A C -1.246 176.321 177.584 -0.029 0.000 1.096 128 A CA -0.825 51.188 52.037 -0.041 0.000 0.684 128 A CB 0.955 19.938 19.000 -0.029 0.000 1.282 128 A HN 0.697 nan 8.150 nan 0.000 0.412 129 N N 0.978 119.667 118.700 -0.018 0.000 2.472 129 N HA 0.517 5.258 4.740 0.001 0.000 0.277 129 N C 0.261 175.770 175.510 -0.003 0.000 1.081 129 N CA 0.376 53.422 53.050 -0.005 0.000 0.973 129 N CB 1.655 40.142 38.487 -0.001 0.000 1.105 129 N HN 0.914 nan 8.380 nan 0.000 0.470 130 A N 1.592 124.415 122.820 0.005 0.000 2.483 130 A HA 0.416 4.736 4.320 0.001 0.000 0.238 130 A C 0.567 178.152 177.584 0.003 0.000 1.070 130 A CA 0.023 52.060 52.037 -0.001 0.000 0.770 130 A CB -0.052 18.954 19.000 0.009 0.000 1.008 130 A HN 0.697 nan 8.150 nan 0.000 0.497 131 T N -1.401 113.150 114.554 -0.005 0.000 2.903 131 T HA 0.542 4.893 4.350 0.001 0.000 0.299 131 T C -0.445 174.253 174.700 -0.003 0.000 1.093 131 T CA -0.774 61.325 62.100 -0.000 0.000 1.002 131 T CB 0.905 69.770 68.868 -0.004 0.000 1.127 131 T HN 0.642 nan 8.240 nan 0.000 0.488 132 V N 2.277 122.193 119.914 0.003 0.000 2.599 132 V HA 0.429 4.550 4.120 0.001 0.000 0.300 132 V C 1.781 177.871 176.094 -0.007 0.000 1.034 132 V CA 1.650 63.951 62.300 0.001 0.000 1.115 132 V CB 0.043 31.870 31.823 0.007 0.000 0.934 132 V HN 1.580 nan 8.190 nan 0.000 0.485 133 G N 4.103 112.896 108.800 -0.013 0.000 2.175 133 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 133 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 133 G C 0.228 175.113 174.900 -0.024 0.000 0.982 133 G CA 0.234 45.324 45.100 -0.016 0.000 0.641 133 G HN 0.688 nan 8.290 nan 0.000 0.527 134 M N 1.698 121.280 119.600 -0.030 0.000 2.228 134 M HA 0.600 5.081 4.480 0.001 0.000 0.351 134 M C 0.728 176.994 176.300 -0.056 0.000 1.233 134 M CA 0.305 55.582 55.300 -0.039 0.000 1.129 134 M CB 0.710 33.285 32.600 -0.042 0.000 1.604 134 M HN 0.704 nan 8.290 nan 0.000 0.457 135 A N 5.411 128.197 122.820 -0.056 0.000 2.328 135 A HA 0.616 4.936 4.320 0.001 0.000 0.284 135 A C -0.603 176.916 177.584 -0.109 0.000 1.160 135 A CA -0.553 51.440 52.037 -0.073 0.000 0.818 135 A CB 0.201 19.166 19.000 -0.058 0.000 1.087 135 A HN 0.906 nan 8.150 nan 0.000 0.504 136 V N -0.228 119.596 119.914 -0.151 0.000 3.160 136 V HA 0.953 5.074 4.120 0.001 0.000 0.310 136 V C -0.328 175.587 176.094 -0.299 0.000 1.181 136 V CA -0.592 61.568 62.300 -0.235 0.000 1.047 136 V CB 1.648 33.316 31.823 -0.257 0.000 1.068 136 V HN 0.808 nan 8.190 nan 0.000 0.441 137 T N 1.623 115.878 114.554 -0.497 0.000 2.909 137 T HA 0.669 5.020 4.350 0.001 0.000 0.299 137 T C -0.833 173.578 174.700 -0.481 0.000 1.073 137 T CA -0.580 61.198 62.100 -0.536 0.000 0.999 137 T CB 2.046 70.346 68.868 -0.946 0.000 1.098 137 T HN 1.003 nan 8.240 nan 0.000 0.477 138 R N 1.272 121.679 120.500 -0.156 0.000 2.740 138 R HA 0.731 5.072 4.340 0.001 0.000 0.282 138 R C -1.019 175.369 176.300 0.147 0.000 0.969 138 R CA -0.896 55.244 56.100 0.066 0.000 0.918 138 R CB 1.619 32.050 30.300 0.219 0.000 1.175 138 R HN 0.642 nan 8.270 nan 0.000 0.464 139 R N 1.822 122.436 120.500 0.189 0.000 2.628 139 R HA 0.587 4.927 4.340 0.001 0.000 0.288 139 R C -1.417 174.932 176.300 0.082 0.000 0.980 139 R CA -0.536 55.650 56.100 0.143 0.000 0.891 139 R CB 2.142 32.524 30.300 0.135 0.000 1.188 139 R HN 0.806 nan 8.270 nan 0.000 0.450 140 G N -0.119 108.723 108.800 0.069 0.000 2.695 140 G HA2 0.209 4.170 3.960 0.001 0.000 0.290 140 G HA3 0.209 4.170 3.960 0.001 0.000 0.290 140 G C 0.133 175.040 174.900 0.012 0.000 1.410 140 G CA -0.234 44.881 45.100 0.025 0.000 0.844 140 G HN 0.588 nan 8.290 nan 0.000 0.478 141 S N -1.175 114.512 115.700 -0.022 0.000 2.453 141 S HA -0.034 4.437 4.470 0.001 0.000 0.231 141 S C 1.741 176.340 174.600 -0.001 0.000 1.005 141 S CA 2.058 60.243 58.200 -0.025 0.000 0.949 141 S CB -0.065 63.093 63.200 -0.069 0.000 0.774 141 S HN 0.431 nan 8.310 nan 0.000 0.510 142 T N 1.969 116.527 114.554 0.007 0.000 2.953 142 T HA 0.128 4.478 4.350 0.001 0.000 0.247 142 T C 1.172 175.898 174.700 0.044 0.000 1.029 142 T CA 1.238 63.348 62.100 0.018 0.000 1.144 142 T CB -0.237 68.635 68.868 0.006 0.000 0.870 142 T HN 0.795 nan 8.240 nan 0.000 0.446 157 T N 1.715 116.263 114.554 -0.009 0.000 2.767 157 T HA 0.699 5.049 4.350 0.001 0.000 0.284 157 T C -0.936 173.594 174.700 -0.284 0.000 0.973 157 T CA -0.136 61.940 62.100 -0.040 0.000 0.996 157 T CB 0.581 69.430 68.868 -0.031 0.000 0.927 157 T HN 0.437 nan 8.240 nan 0.000 0.456 158 H N 0.875 119.949 119.070 0.006 0.000 2.851 158 H HA 0.536 5.093 4.556 0.001 0.000 0.372 158 H C -0.577 174.724 175.328 -0.045 0.000 1.158 158 H CA -0.696 55.346 56.048 -0.008 0.000 1.159 158 H CB 2.300 32.068 29.762 0.010 0.000 1.757 158 H HN 0.498 nan 8.280 nan 0.000 0.546 159 S N 0.052 115.778 115.700 0.043 0.000 2.689 159 S HA 0.853 5.324 4.470 0.001 0.000 0.306 159 S C 0.362 174.954 174.600 -0.014 0.000 1.104 159 S CA -0.169 58.011 58.200 -0.034 0.000 0.973 159 S CB 2.458 65.616 63.200 -0.069 0.000 1.121 159 S HN 0.940 nan 8.310 nan 0.000 0.523 160 G N 0.548 109.317 108.800 -0.051 0.000 2.392 160 G HA2 0.531 4.491 3.960 0.001 0.000 0.260 160 G HA3 0.531 4.491 3.960 0.001 0.000 0.260 160 G C -1.414 173.450 174.900 -0.061 0.000 1.226 160 G CA 0.032 45.110 45.100 -0.036 0.000 0.913 160 G HN 1.293 nan 8.290 nan 0.000 0.483 161 S N -1.601 114.067 115.700 -0.054 0.000 2.579 161 S HA 0.676 5.146 4.470 0.001 0.000 0.272 161 S C -0.905 173.661 174.600 -0.058 0.000 1.141 161 S CA -0.587 57.577 58.200 -0.060 0.000 0.843 161 S CB 1.612 64.787 63.200 -0.042 0.000 1.122 161 S HN 1.264 nan 8.310 nan 0.000 0.468 162 V N 2.816 122.695 119.914 -0.059 0.000 2.470 162 V HA 0.280 4.400 4.120 0.001 0.000 0.276 162 V C 1.713 177.794 176.094 -0.022 0.000 1.040 162 V CA 0.611 62.886 62.300 -0.041 0.000 1.008 162 V CB 0.404 32.206 31.823 -0.035 0.000 0.990 162 V HN 1.190 nan 8.190 nan 0.000 0.477 163 T N 1.355 115.899 114.554 -0.017 0.000 3.015 163 T HA 0.580 4.930 4.350 0.001 0.000 0.250 163 T C 0.446 175.152 174.700 0.010 0.000 1.057 163 T CA 0.515 62.609 62.100 -0.010 0.000 1.066 163 T CB 0.493 69.347 68.868 -0.024 0.000 0.959 163 T HN 1.060 nan 8.240 nan 0.000 0.488 164 A N 0.230 123.067 122.820 0.027 0.000 2.601 164 A HA 0.714 5.035 4.320 0.001 0.000 0.291 164 A C -1.834 175.799 177.584 0.081 0.000 1.075 164 A CA -0.997 51.073 52.037 0.054 0.000 0.671 164 A CB 0.781 19.823 19.000 0.069 0.000 1.277 164 A HN 0.309 nan 8.150 nan 0.000 0.417 165 L N 0.644 121.918 121.223 0.084 0.000 2.301 165 L HA 0.567 4.907 4.340 0.001 0.000 0.264 165 L C 1.001 177.933 176.870 0.104 0.000 1.016 165 L CA -0.802 54.095 54.840 0.096 0.000 0.821 165 L CB 1.684 43.784 42.059 0.067 0.000 1.346 165 L HN 1.051 nan 8.230 nan 0.000 0.429 166 N N 0.641 119.409 118.700 0.112 0.000 2.721 166 N HA -0.184 4.556 4.740 0.001 0.000 0.249 166 N C -0.317 175.258 175.510 0.108 0.000 1.072 166 N CA 0.290 53.403 53.050 0.105 0.000 0.710 166 N CB -0.040 38.494 38.487 0.077 0.000 0.993 166 N HN 0.746 nan 8.380 nan 0.000 0.547 167 A N 0.131 123.029 122.820 0.130 0.000 2.302 167 A HA 0.528 4.849 4.320 0.001 0.000 0.285 167 A C 0.342 177.922 177.584 -0.006 0.000 1.105 167 A CA 0.198 52.295 52.037 0.101 0.000 0.816 167 A CB 0.908 20.043 19.000 0.225 0.000 1.067 167 A HN 0.267 nan 8.150 nan 0.000 0.489 168 T N 1.437 115.940 114.554 -0.086 0.000 2.771 168 T HA 0.524 4.875 4.350 0.001 0.000 0.281 168 T C -0.569 173.871 174.700 -0.433 0.000 0.982 168 T CA -0.217 61.748 62.100 -0.226 0.000 0.978 168 T CB 0.948 69.753 68.868 -0.105 0.000 0.930 168 T HN 0.457 nan 8.240 nan 0.000 0.447 169 V N 4.242 123.776 119.914 -0.634 0.000 2.444 169 V HA 0.485 4.606 4.120 0.001 0.000 0.294 169 V C -0.102 175.498 176.094 -0.823 0.000 1.022 169 V CA -1.091 60.693 62.300 -0.861 0.000 0.850 169 V CB 1.641 32.752 31.823 -1.187 0.000 0.992 169 V HN 0.759 nan 8.190 nan 0.000 0.426 170 N N 3.081 121.401 118.700 -0.633 0.000 2.501 170 N HA 0.298 5.039 4.740 0.001 0.000 0.245 170 N C -0.102 175.175 175.510 -0.389 0.000 0.974 170 N CA -0.401 52.374 53.050 -0.458 0.000 0.941 170 N CB 0.825 39.148 38.487 -0.274 0.000 1.122 170 N HN 0.547 nan 8.380 nan 0.000 0.507 171 Y N 2.248 122.467 120.300 -0.136 0.000 2.546 171 Y HA 0.287 4.838 4.550 0.001 0.000 0.287 171 Y C 1.669 177.536 175.900 -0.054 0.000 1.158 171 Y CA 0.556 58.609 58.100 -0.077 0.000 1.307 171 Y CB -0.296 38.154 38.460 -0.016 0.000 1.036 171 Y HN 0.699 nan 8.280 nan 0.000 0.532 172 G N -1.223 107.602 108.800 0.042 0.000 2.663 172 G HA2 0.244 4.205 3.960 0.001 0.000 0.686 172 G HA3 0.244 4.205 3.960 0.001 0.000 0.686 172 G C 0.571 175.490 174.900 0.032 0.000 1.246 172 G CA -0.467 44.649 45.100 0.027 0.000 0.795 172 G HN 0.917 nan 8.290 nan 0.000 0.627 173 G N -0.864 107.943 108.800 0.013 0.000 2.187 173 G HA2 0.349 4.310 3.960 0.001 0.000 0.261 173 G HA3 0.349 4.310 3.960 0.001 0.000 0.261 173 G C 1.962 176.861 174.900 -0.002 0.000 1.000 173 G CA 1.221 46.328 45.100 0.012 0.000 0.718 173 G HN 3.175 nan 8.290 nan 0.000 0.519 174 G N -1.285 107.502 108.800 -0.022 0.000 2.159 174 G HA2 -0.188 3.772 3.960 0.001 0.000 0.227 174 G HA3 -0.188 3.772 3.960 0.001 0.000 0.227 174 G C -0.067 174.781 174.900 -0.087 0.000 0.986 174 G CA 0.469 45.542 45.100 -0.043 0.000 0.651 174 G HN 0.791 nan 8.290 nan 0.000 0.523 175 D N 1.254 121.609 120.400 -0.075 0.000 2.517 175 D HA 0.443 5.084 4.640 0.001 0.000 0.220 175 D C 0.289 176.477 176.300 -0.186 0.000 1.158 175 D CA 0.157 54.069 54.000 -0.147 0.000 0.992 175 D CB 1.153 41.984 40.800 0.053 0.000 1.058 175 D HN 0.196 nan 8.370 nan 0.000 0.516 176 V N 1.722 121.458 119.914 -0.296 0.000 2.483 176 V HA 0.393 4.514 4.120 0.001 0.000 0.295 176 V C 0.411 176.137 176.094 -0.614 0.000 1.035 176 V CA -0.939 61.080 62.300 -0.468 0.000 0.896 176 V CB 2.011 33.535 31.823 -0.498 0.000 0.986 176 V HN 0.258 nan 8.190 nan 0.000 0.447 177 V N 2.753 122.286 119.914 -0.636 0.000 2.581 177 V HA 0.741 4.862 4.120 0.001 0.000 0.303 177 V C -1.254 174.483 176.094 -0.595 0.000 1.041 177 V CA -0.625 61.404 62.300 -0.452 0.000 0.907 177 V CB 1.528 33.302 31.823 -0.082 0.000 0.994 177 V HN 0.659 nan 8.190 nan 0.000 0.442 178 Y N 1.655 121.918 120.300 -0.063 0.000 2.587 178 Y HA 0.781 5.331 4.550 0.001 0.000 0.337 178 Y C 1.294 177.199 175.900 0.008 0.000 1.065 178 Y CA -0.007 58.066 58.100 -0.046 0.000 1.126 178 Y CB 1.993 40.429 38.460 -0.040 0.000 1.279 178 Y HN 1.167 nan 8.280 nan 0.000 0.489 179 G N 0.933 109.849 108.800 0.193 0.000 2.160 179 G HA2 -0.226 3.735 3.960 0.001 0.000 0.251 179 G HA3 -0.226 3.735 3.960 0.001 0.000 0.251 179 G C -0.279 174.716 174.900 0.158 0.000 1.008 179 G CA -0.270 44.921 45.100 0.152 0.000 0.724 179 G HN 0.244 nan 8.290 nan 0.000 0.514 180 M N -0.135 119.559 119.600 0.158 0.000 2.288 180 M HA 0.501 4.982 4.480 0.001 0.000 0.334 180 M C 1.023 177.490 176.300 0.279 0.000 1.150 180 M CA -1.137 54.299 55.300 0.227 0.000 1.118 180 M CB 0.748 33.477 32.600 0.216 0.000 1.501 180 M HN 0.095 nan 8.290 nan 0.000 0.462 181 I N 1.786 122.550 120.570 0.324 0.000 2.342 181 I HA 0.300 4.471 4.170 0.001 0.000 0.291 181 I C 0.590 176.900 176.117 0.322 0.000 1.010 181 I CA -0.393 61.072 61.300 0.276 0.000 1.308 181 I CB 0.706 38.854 38.000 0.246 0.000 1.400 181 I HN 0.542 nan 8.210 nan 0.000 0.488 182 R N 4.954 125.563 120.500 0.181 0.000 2.368 182 R HA 0.597 4.938 4.340 0.001 0.000 0.302 182 R C -0.493 175.773 176.300 -0.056 0.000 1.002 182 R CA -0.171 55.892 56.100 -0.062 0.000 0.929 182 R CB 1.385 31.661 30.300 -0.039 0.000 1.073 182 R HN 0.849 nan 8.270 nan 0.000 0.464 183 T N 0.084 114.569 114.554 -0.115 0.000 2.787 183 T HA 0.375 4.725 4.350 0.001 0.000 0.297 183 T C -0.741 173.919 174.700 -0.067 0.000 1.221 183 T CA -1.123 60.956 62.100 -0.036 0.000 1.006 183 T CB 1.292 70.194 68.868 0.057 0.000 1.328 183 T HN 0.687 nan 8.240 nan 0.000 0.509 191 c N 2.207 120.792 118.600 -0.025 0.000 2.517 191 c HA 0.791 5.362 4.570 0.001 0.000 0.357 191 c C -2.349 171.690 174.090 -0.087 0.000 1.485 191 c CA -1.740 54.537 56.329 -0.087 0.000 2.148 191 c CB 0.136 42.544 42.510 -0.171 0.000 2.019 191 c HN 0.669 nan 8.230 nan 0.000 0.576 192 P HA 0.420 nan 4.420 nan 0.000 0.276 192 P C 0.786 178.078 177.300 -0.014 0.000 1.243 192 P CA 1.963 65.051 63.100 -0.020 0.000 0.768 192 P CB 0.622 32.312 31.700 -0.018 0.000 0.856 193 G N 3.298 112.089 108.800 -0.015 0.000 2.253 193 G HA2 -0.192 3.769 3.960 0.001 0.000 0.209 193 G HA3 -0.192 3.769 3.960 0.001 0.000 0.209 193 G C 0.805 175.685 174.900 -0.034 0.000 0.997 193 G CA -0.175 44.908 45.100 -0.028 0.000 0.640 193 G HN 0.440 nan 8.290 nan 0.000 0.496 194 D N 1.198 121.586 120.400 -0.020 0.000 2.323 194 D HA 0.208 4.849 4.640 0.001 0.000 0.209 194 D C 1.434 177.725 176.300 -0.015 0.000 0.973 194 D CA 0.734 54.726 54.000 -0.014 0.000 0.874 194 D CB 0.063 40.862 40.800 -0.002 0.000 0.930 194 D HN 0.340 nan 8.370 nan 0.000 0.521 195 S N -0.472 115.225 115.700 -0.004 0.000 2.573 195 S HA 0.228 4.699 4.470 0.001 0.000 0.297 195 S C 1.575 176.142 174.600 -0.054 0.000 1.280 195 S CA 0.927 59.136 58.200 0.014 0.000 1.061 195 S CB 0.604 63.860 63.200 0.094 0.000 0.812 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.399 111.174 108.800 -0.042 0.000 2.184 196 G HA2 -0.223 3.737 3.960 0.001 0.000 0.264 196 G HA3 -0.223 3.737 3.960 0.001 0.000 0.264 196 G C 0.460 175.337 174.900 -0.040 0.000 0.975 196 G CA 0.135 45.207 45.100 -0.046 0.000 0.642 196 G HN 1.149 nan 8.290 nan 0.000 0.536 197 G N 0.555 109.337 108.800 -0.029 0.000 2.636 197 G HA2 0.546 4.506 3.960 0.001 0.000 0.246 197 G HA3 0.546 4.506 3.960 0.001 0.000 0.246 197 G C -1.726 173.160 174.900 -0.024 0.000 1.216 197 G CA -0.228 44.836 45.100 -0.059 0.000 0.854 197 G HN 0.311 nan 8.290 nan 0.000 0.572 198 P HA 0.237 nan 4.420 nan 0.000 0.275 198 P C -0.757 176.637 177.300 0.156 0.000 1.228 198 P CA -0.460 62.489 63.100 -0.252 0.000 0.786 198 P CB 1.469 32.748 31.700 -0.701 0.000 0.927 199 L N 4.927 126.296 121.223 0.244 0.000 2.325 199 L HA 0.518 4.858 4.340 0.001 0.000 0.281 199 L C -0.898 176.132 176.870 0.267 0.000 1.004 199 L CA -0.654 54.219 54.840 0.056 0.000 0.823 199 L CB 0.519 42.290 42.059 -0.480 0.000 1.236 199 L HN 0.375 nan 8.230 nan 0.000 0.415 200 Y N 1.584 121.911 120.300 0.045 0.000 2.669 200 Y HA 0.829 5.380 4.550 0.001 0.000 0.335 200 Y C -0.753 175.150 175.900 0.004 0.000 1.116 200 Y CA -1.489 56.661 58.100 0.085 0.000 1.081 200 Y CB 1.659 40.215 38.460 0.160 0.000 1.297 200 Y HN 0.391 nan 8.280 nan 0.000 0.484 201 S N 1.348 117.136 115.700 0.147 0.000 2.620 201 S HA 0.618 5.088 4.470 0.001 0.000 0.244 201 S C -0.222 174.448 174.600 0.117 0.000 1.192 201 S CA 0.172 58.383 58.200 0.018 0.000 1.148 201 S CB -0.367 62.825 63.200 -0.013 0.000 1.106 201 S HN 1.988 nan 8.310 nan 0.000 0.474 208 R N 1.467 122.010 120.500 0.071 0.000 2.346 208 R HA 0.819 5.160 4.340 0.001 0.000 0.311 208 R C -0.018 176.311 176.300 0.048 0.000 0.983 208 R CA -0.429 55.685 56.100 0.024 0.000 0.880 208 R CB 1.602 31.911 30.300 0.015 0.000 1.100 208 R HN 0.401 nan 8.270 nan 0.000 0.453 209 A N 3.887 126.645 122.820 -0.104 0.000 2.366 209 A HA 0.300 4.620 4.320 0.001 0.000 0.272 209 A C 0.679 178.192 177.584 -0.118 0.000 1.135 209 A CA -0.329 51.560 52.037 -0.247 0.000 0.804 209 A CB 0.259 18.651 19.000 -1.014 0.000 1.064 209 A HN 0.709 nan 8.150 nan 0.000 0.499 210 I N 1.016 121.621 120.570 0.058 0.000 4.033 210 I HA 0.266 4.436 4.170 0.001 0.000 0.296 210 I C 1.115 177.295 176.117 0.105 0.000 1.210 210 I CA 1.190 62.511 61.300 0.036 0.000 1.341 210 I CB -0.511 37.495 38.000 0.009 0.000 1.369 210 I HN 0.716 nan 8.210 nan 0.000 0.453 211 G N 1.404 110.349 108.800 0.241 0.000 2.645 211 G HA2 0.686 4.647 3.960 0.001 0.000 0.292 211 G HA3 0.686 4.647 3.960 0.001 0.000 0.292 211 G C -1.832 173.350 174.900 0.471 0.000 1.415 211 G CA -0.449 44.839 45.100 0.314 0.000 0.785 211 G HN -0.049 nan 8.290 nan 0.000 0.483 212 L N 0.632 122.145 121.223 0.482 0.000 2.362 212 L HA 0.447 4.787 4.340 0.001 0.000 0.275 212 L C 0.153 177.267 176.870 0.407 0.000 0.998 212 L CA -0.834 54.248 54.840 0.404 0.000 0.820 212 L CB 2.353 44.593 42.059 0.303 0.000 1.270 212 L HN 0.455 nan 8.230 nan 0.000 0.415 213 T N 0.674 115.396 114.554 0.282 0.000 2.867 213 T HA 0.012 4.362 4.350 0.001 0.000 0.297 213 T C 0.822 175.504 174.700 -0.030 0.000 0.989 213 T CA 0.257 62.320 62.100 -0.061 0.000 1.159 213 T CB 1.312 70.170 68.868 -0.017 0.000 0.928 213 T HN 0.770 nan 8.240 nan 0.000 0.538 214 S N 2.294 117.934 115.700 -0.100 0.000 2.655 214 S HA 0.583 5.053 4.470 0.001 0.000 0.231 214 S C 0.832 175.450 174.600 0.030 0.000 1.044 214 S CA 0.595 58.859 58.200 0.107 0.000 0.910 214 S CB 0.073 63.413 63.200 0.234 0.000 0.833 214 S HN 1.025 nan 8.310 nan 0.000 0.581 215 G N -1.569 107.268 108.800 0.062 0.000 2.495 215 G HA2 0.557 4.517 3.960 0.001 0.000 0.294 215 G HA3 0.557 4.517 3.960 0.001 0.000 0.294 215 G C -0.340 174.701 174.900 0.235 0.000 1.397 215 G CA 0.020 45.179 45.100 0.099 0.000 0.790 215 G HN 1.148 nan 8.290 nan 0.000 0.486 216 G N -1.230 107.715 108.800 0.240 0.000 2.399 216 G HA2 0.767 4.727 3.960 0.001 0.000 0.256 216 G HA3 0.767 4.727 3.960 0.001 0.000 0.256 216 G C -0.561 174.433 174.900 0.156 0.000 1.236 216 G CA 1.139 46.400 45.100 0.268 0.000 0.914 216 G HN 2.184 nan 8.290 nan 0.000 0.482 217 S N -1.510 114.246 115.700 0.093 0.000 2.607 217 S HA 0.938 5.409 4.470 0.001 0.000 0.273 217 S C 0.470 175.080 174.600 0.017 0.000 1.148 217 S CA 0.529 58.763 58.200 0.057 0.000 0.833 217 S CB 1.458 64.701 63.200 0.073 0.000 1.130 217 S HN 2.893 nan 8.310 nan 0.000 0.470 218 G N 1.423 110.228 108.800 0.008 0.000 2.642 218 G HA2 0.119 4.079 3.960 0.001 0.000 0.231 218 G HA3 0.119 4.079 3.960 0.001 0.000 0.231 218 G C -0.693 174.194 174.900 -0.022 0.000 1.338 218 G CA 0.320 45.415 45.100 -0.007 0.000 0.883 218 G HN 2.118 nan 8.290 nan 0.000 0.570 219 N N -3.858 114.821 118.700 -0.035 0.000 3.308 219 N HA 0.487 5.227 4.740 0.001 0.000 0.276 219 N C 0.506 175.970 175.510 -0.077 0.000 1.533 219 N CA 0.069 53.086 53.050 -0.053 0.000 0.878 219 N CB 0.597 39.061 38.487 -0.039 0.000 1.566 219 N HN 0.798 nan 8.380 nan 0.000 0.546 220 c N -1.025 117.510 118.600 -0.110 0.000 2.495 220 c HA 0.189 4.759 4.570 0.001 0.000 0.275 220 c C 2.595 176.648 174.090 -0.061 0.000 1.392 220 c CA 0.919 57.154 56.329 -0.156 0.000 1.766 220 c CB -1.192 41.123 42.510 -0.325 0.000 1.933 220 c HN 0.797 nan 8.230 nan 0.000 0.519 221 S N 1.241 116.922 115.700 -0.033 0.000 2.348 221 S HA -0.091 4.380 4.470 0.001 0.000 0.219 221 S C 1.940 176.537 174.600 -0.006 0.000 1.033 221 S CA 1.990 60.185 58.200 -0.007 0.000 0.974 221 S CB -0.140 63.059 63.200 -0.002 0.000 0.868 221 S HN 0.640 nan 8.310 nan 0.000 0.459 222 S N 0.474 116.167 115.700 -0.012 0.000 2.528 222 S HA 0.480 4.951 4.470 0.001 0.000 0.219 222 S C 0.920 175.514 174.600 -0.011 0.000 0.985 222 S CA 0.300 58.496 58.200 -0.008 0.000 0.914 222 S CB -0.049 63.147 63.200 -0.007 0.000 0.776 222 S HN 1.079 nan 8.310 nan 0.000 0.526 223 G N -0.255 108.532 108.800 -0.021 0.000 2.675 223 G HA2 0.399 4.359 3.960 0.001 0.000 0.686 223 G HA3 0.399 4.359 3.960 0.001 0.000 0.686 223 G C -0.394 174.489 174.900 -0.028 0.000 1.215 223 G CA -0.699 44.387 45.100 -0.022 0.000 0.777 223 G HN 0.868 nan 8.290 nan 0.000 0.638 224 G N -1.087 107.693 108.800 -0.034 0.000 2.619 224 G HA2 0.907 4.867 3.960 0.001 0.000 0.305 224 G HA3 0.907 4.867 3.960 0.001 0.000 0.305 224 G C -0.933 173.938 174.900 -0.048 0.000 1.330 224 G CA 0.557 45.636 45.100 -0.035 0.000 0.789 224 G HN 1.339 nan 8.290 nan 0.000 0.487 225 T N 0.858 115.371 114.554 -0.068 0.000 2.812 225 T HA 0.692 5.043 4.350 0.001 0.000 0.282 225 T C -0.681 173.898 174.700 -0.201 0.000 0.990 225 T CA -0.234 61.773 62.100 -0.154 0.000 0.960 225 T CB 1.616 70.381 68.868 -0.172 0.000 0.948 225 T HN 0.533 nan 8.240 nan 0.000 0.438 226 T N 3.239 117.644 114.554 -0.249 0.000 2.861 226 T HA 0.644 4.995 4.350 0.001 0.000 0.287 226 T C -0.900 173.567 174.700 -0.387 0.000 1.003 226 T CA -0.507 61.439 62.100 -0.257 0.000 0.977 226 T CB 0.676 69.432 68.868 -0.186 0.000 0.996 226 T HN 0.330 nan 8.240 nan 0.000 0.448 227 F N 2.107 121.955 119.950 -0.170 0.000 2.450 227 F HA 0.743 5.270 4.527 0.001 0.000 0.332 227 F C -0.375 175.233 175.800 -0.320 0.000 1.093 227 F CA -0.980 56.994 58.000 -0.042 0.000 1.003 227 F CB 1.112 40.116 39.000 0.007 0.000 1.151 227 F HN 0.431 nan 8.300 nan 0.000 0.474 228 F N 0.305 120.429 119.950 0.291 0.000 2.576 228 F HA 0.424 4.952 4.527 0.001 0.000 0.313 228 F C -0.349 175.591 175.800 0.233 0.000 1.078 228 F CA -1.190 56.948 58.000 0.231 0.000 0.921 228 F CB 1.792 40.892 39.000 0.167 0.000 1.232 228 F HN 0.268 nan 8.300 nan 0.000 0.459 229 Q N 4.039 124.087 119.800 0.415 0.000 2.279 229 Q HA 0.430 4.771 4.340 0.001 0.000 0.256 229 Q C -2.774 173.412 176.000 0.310 0.000 0.937 229 Q CA -2.068 53.941 55.803 0.342 0.000 0.933 229 Q CB 1.362 30.310 28.738 0.349 0.000 1.189 229 Q HN 0.122 nan 8.270 nan 0.000 0.417 230 P HA -0.099 nan 4.420 nan 0.000 0.263 230 P C 0.192 177.570 177.300 0.131 0.000 1.195 230 P CA 0.092 63.291 63.100 0.165 0.000 0.762 230 P CB 0.962 32.734 31.700 0.120 0.000 0.799 231 V N 3.799 123.773 119.914 0.100 0.000 2.626 231 V HA -0.194 3.927 4.120 0.001 0.000 0.252 231 V C 2.007 178.063 176.094 -0.062 0.000 1.067 231 V CA 2.794 65.117 62.300 0.038 0.000 1.081 231 V CB -1.281 30.549 31.823 0.011 0.000 0.686 231 V HN 0.689 nan 8.190 nan 0.000 0.468 232 T N -2.828 111.693 114.554 -0.055 0.000 2.803 232 T HA -0.232 4.118 4.350 0.001 0.000 0.269 232 T C 1.761 176.396 174.700 -0.108 0.000 1.052 232 T CA 1.684 63.736 62.100 -0.080 0.000 1.136 232 T CB -0.442 68.397 68.868 -0.050 0.000 0.864 232 T HN 0.593 nan 8.240 nan 0.000 0.467 233 E N 1.529 121.674 120.200 -0.092 0.000 2.106 233 E HA 0.052 4.403 4.350 0.001 0.000 0.192 233 E C 2.034 178.402 176.600 -0.388 0.000 0.984 233 E CA 0.823 57.145 56.400 -0.130 0.000 0.806 233 E CB -0.267 29.441 29.700 0.012 0.000 0.750 233 E HN 0.660 nan 8.360 nan 0.000 0.458 234 A N 0.875 123.373 122.820 -0.537 0.000 2.223 234 A HA 0.006 4.326 4.320 0.001 0.000 0.222 234 A C 1.464 178.724 177.584 -0.539 0.000 1.317 234 A CA 0.882 52.338 52.037 -0.968 0.000 0.985 234 A CB -0.663 17.925 19.000 -0.687 0.000 0.858 234 A HN 0.201 nan 8.150 nan 0.000 0.496 235 S N -1.191 114.394 115.700 -0.192 0.000 2.821 235 S HA -0.457 4.014 4.470 0.001 0.000 0.364 235 S C 1.978 176.466 174.600 -0.186 0.000 1.615 235 S CA 2.706 60.815 58.200 -0.151 0.000 1.180 235 S CB -1.167 61.959 63.200 -0.123 0.000 1.129 235 S HN 1.586 nan 8.310 nan 0.000 0.503 236 A N -0.810 121.808 122.820 -0.336 0.000 1.908 236 A HA -0.039 4.281 4.320 0.001 0.000 0.218 236 A C 1.663 179.069 177.584 -0.296 0.000 1.181 236 A CA 2.018 53.819 52.037 -0.393 0.000 0.627 236 A CB -0.664 17.954 19.000 -0.638 0.000 0.818 236 A HN 0.776 nan 8.150 nan 0.000 0.445 237 Y N -0.984 119.226 120.300 -0.150 0.000 2.457 237 Y HA 0.386 4.937 4.550 0.002 0.000 0.263 237 Y C 1.746 177.545 175.900 -0.169 0.000 1.164 237 Y CA -0.496 57.500 58.100 -0.173 0.000 1.274 237 Y CB -0.548 37.757 38.460 -0.258 0.000 1.097 237 Y HN 0.423 nan 8.280 nan 0.000 0.523 238 G N 1.036 109.834 108.800 -0.004 0.000 2.246 238 G HA2 -0.181 3.779 3.960 0.001 0.000 0.273 238 G HA3 -0.181 3.779 3.960 0.001 0.000 0.273 238 G C -0.005 174.876 174.900 -0.032 0.000 1.055 238 G CA 0.391 45.478 45.100 -0.021 0.000 0.851 238 G HN 0.467 nan 8.290 nan 0.000 0.500 239 V N -3.194 116.697 119.914 -0.038 0.000 3.113 239 V HA 1.022 5.143 4.120 0.001 0.000 0.316 239 V C 0.155 176.244 176.094 -0.010 0.000 1.125 239 V CA -0.136 62.145 62.300 -0.030 0.000 1.026 239 V CB 2.073 33.858 31.823 -0.064 0.000 1.080 239 V HN 1.622 nan 8.190 nan 0.000 0.444 240 S N 0.255 115.972 115.700 0.028 0.000 2.564 240 S HA 0.813 5.283 4.470 0.001 0.000 0.274 240 S C -0.359 174.292 174.600 0.085 0.000 1.124 240 S CA -0.240 57.976 58.200 0.027 0.000 0.869 240 S CB 1.273 64.487 63.200 0.023 0.000 1.105 240 S HN 2.151 nan 8.310 nan 0.000 0.472 241 V N 0.365 120.283 119.914 0.006 0.000 3.185 241 V HA 0.783 4.904 4.120 0.001 0.000 0.305 241 V C -0.291 175.854 176.094 0.084 0.000 1.090 241 V CA -0.281 62.001 62.300 -0.030 0.000 1.107 241 V CB -0.441 31.275 31.823 -0.179 0.000 1.061 241 V HN 1.380 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.325 120.300 0.041 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 242 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 242 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758