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 1xew_1_X DATA FIRST_RESID 1 DATA SEQUENCE MPYIEKLELK GFKSYGNKKV VIPFSKGFTA IVGANGSGKS NIGDAILFVL DATA SEQUENCE GGLSAKXXXX XXXXXXXXXX XXXXXXAKYA EVAIYFNNED RGFPIDEDEV DATA SEQUENCE VIRRRVYPDG RSSYWLNGRR ATRSEILDIL TAAMISPDGY NIVLQGDITK DATA SEQUENCE FIKMSPLERR LLIDDIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 P HA 0.045 nan 4.420 nan 0.000 0.275 2 P C -1.554 175.952 177.300 0.344 0.000 1.271 2 P CA 0.471 63.679 63.100 0.179 0.000 0.861 2 P CB 0.226 32.015 31.700 0.149 0.000 1.071 3 Y N -3.758 116.740 120.300 0.330 0.000 2.609 3 Y HA 0.594 5.144 4.550 0.001 0.000 0.336 3 Y C -0.786 175.354 175.900 0.400 0.000 1.129 3 Y CA -1.528 56.773 58.100 0.334 0.000 1.040 3 Y CB 0.283 38.863 38.460 0.199 0.000 1.310 3 Y HN 0.109 nan 8.280 nan 0.000 0.460 4 I N 3.519 124.373 120.570 0.474 0.000 2.436 4 I HA 0.160 4.331 4.170 0.001 0.000 0.289 4 I C 0.507 176.850 176.117 0.376 0.000 1.083 4 I CA 0.284 61.694 61.300 0.184 0.000 1.372 4 I CB 1.153 39.168 38.000 0.026 0.000 1.408 4 I HN 0.818 nan 8.210 nan 0.000 0.516 5 E N 6.032 126.358 120.200 0.210 0.000 2.051 5 E HA -0.038 4.313 4.350 0.001 0.000 0.189 5 E C -0.013 176.667 176.600 0.133 0.000 0.979 5 E CA 0.811 57.344 56.400 0.222 0.000 0.803 5 E CB 0.232 29.997 29.700 0.107 0.000 0.761 5 E HN 0.630 nan 8.360 nan 0.000 0.451 6 K N -0.760 119.692 120.400 0.086 0.000 2.658 6 K HA 0.493 4.814 4.320 0.001 0.000 0.293 6 K C -1.833 174.790 176.600 0.038 0.000 1.026 6 K CA -0.887 55.342 56.287 -0.097 0.000 0.871 6 K CB 1.154 33.486 32.500 -0.279 0.000 1.524 6 K HN -0.078 nan 8.250 nan 0.000 0.400 7 L N 0.975 122.176 121.223 -0.037 0.000 2.385 7 L HA 0.459 4.799 4.340 0.001 0.000 0.273 7 L C -1.417 175.424 176.870 -0.047 0.000 0.990 7 L CA -0.046 54.824 54.840 0.050 0.000 0.821 7 L CB 1.983 44.118 42.059 0.126 0.000 1.279 7 L HN 0.717 nan 8.230 nan 0.000 0.412 8 E N 5.204 125.416 120.200 0.021 0.000 2.176 8 E HA 0.571 4.921 4.350 0.001 0.000 0.267 8 E C -1.481 175.106 176.600 -0.021 0.000 0.893 8 E CA -0.719 55.675 56.400 -0.010 0.000 0.761 8 E CB 2.304 32.038 29.700 0.056 0.000 1.133 8 E HN 0.350 nan 8.360 nan 0.000 0.409 9 L N 2.832 124.023 121.223 -0.054 0.000 2.365 9 L HA 0.498 4.838 4.340 0.001 0.000 0.273 9 L C -0.529 176.378 176.870 0.062 0.000 1.000 9 L CA -0.434 54.375 54.840 -0.053 0.000 0.819 9 L CB 1.667 43.583 42.059 -0.238 0.000 1.284 9 L HN 0.381 nan 8.230 nan 0.000 0.418 10 K N 1.794 122.261 120.400 0.112 0.000 2.656 10 K HA 0.507 4.827 4.320 0.001 0.000 0.253 10 K C 0.264 176.931 176.600 0.112 0.000 1.002 10 K CA 0.152 56.505 56.287 0.110 0.000 0.880 10 K CB 1.302 33.860 32.500 0.096 0.000 1.232 10 K HN 0.721 nan 8.250 nan 0.000 0.456 11 G N 3.688 112.540 108.800 0.088 0.000 2.160 11 G HA2 -0.289 3.672 3.960 0.001 0.000 0.251 11 G HA3 -0.289 3.672 3.960 0.001 0.000 0.251 11 G C -0.579 174.375 174.900 0.090 0.000 1.008 11 G CA 0.386 45.506 45.100 0.033 0.000 0.724 11 G HN 0.518 nan 8.290 nan 0.000 0.514 12 F N 1.749 121.701 119.950 0.004 0.000 2.361 12 F HA 0.551 5.078 4.527 0.001 0.000 0.364 12 F C 1.296 177.120 175.800 0.039 0.000 1.120 12 F CA -0.175 57.797 58.000 -0.047 0.000 1.102 12 F CB 0.379 39.318 39.000 -0.102 0.000 1.183 12 F HN 0.319 nan 8.300 nan 0.000 0.476 13 K N 1.326 121.407 120.400 -0.532 0.000 1.692 13 K HA -0.343 3.977 4.320 0.001 0.000 0.132 13 K C 1.398 177.930 176.600 -0.114 0.000 1.028 13 K CA 2.097 58.160 56.287 -0.374 0.000 0.304 13 K CB -1.482 30.733 32.500 -0.475 0.000 0.686 13 K HN 0.670 nan 8.250 nan 0.000 0.815 14 S N 0.110 115.787 115.700 -0.039 0.000 2.561 14 S HA -0.021 4.450 4.470 0.001 0.000 0.225 14 S C 0.471 174.943 174.600 -0.213 0.000 0.977 14 S CA 0.356 58.476 58.200 -0.134 0.000 0.926 14 S CB -0.191 62.885 63.200 -0.207 0.000 0.769 14 S HN 0.349 nan 8.310 nan 0.000 0.533 15 Y N 2.380 122.691 120.300 0.019 0.000 2.383 15 Y HA 0.610 5.160 4.550 0.001 0.000 0.344 15 Y C 1.456 177.364 175.900 0.015 0.000 0.986 15 Y CA -0.447 57.679 58.100 0.042 0.000 1.175 15 Y CB 0.608 39.133 38.460 0.108 0.000 1.152 15 Y HN 0.216 nan 8.280 nan 0.000 0.511 16 G N 1.885 110.722 108.800 0.062 0.000 2.486 16 G HA2 -0.091 3.869 3.960 0.001 0.000 0.272 16 G HA3 -0.091 3.869 3.960 0.001 0.000 0.272 16 G C 0.754 175.668 174.900 0.023 0.000 1.426 16 G CA -0.454 44.658 45.100 0.021 0.000 1.058 16 G HN 0.629 nan 8.290 nan 0.000 0.531 17 N N -0.515 118.177 118.700 -0.015 0.000 2.331 17 N HA -0.048 4.692 4.740 0.001 0.000 0.180 17 N C 0.949 176.450 175.510 -0.014 0.000 1.019 17 N CA 0.541 53.570 53.050 -0.035 0.000 0.881 17 N CB 0.013 38.468 38.487 -0.053 0.000 0.972 17 N HN 0.411 nan 8.380 nan 0.000 0.435 18 K N 2.256 122.657 120.400 0.001 0.000 2.310 18 K HA 0.034 4.354 4.320 0.001 0.000 0.290 18 K C 0.081 176.698 176.600 0.028 0.000 1.077 18 K CA -0.347 55.945 56.287 0.007 0.000 0.922 18 K CB 0.536 33.038 32.500 0.003 0.000 1.057 18 K HN -0.068 nan 8.250 nan 0.000 0.479 19 K N 3.164 123.579 120.400 0.025 0.000 2.524 19 K HA -0.008 4.312 4.320 0.001 0.000 0.279 19 K C -0.919 175.702 176.600 0.035 0.000 0.993 19 K CA -0.117 56.192 56.287 0.036 0.000 1.030 19 K CB 0.571 33.085 32.500 0.024 0.000 0.891 19 K HN 0.280 nan 8.250 nan 0.000 0.488 20 V N 5.329 125.278 119.914 0.058 0.000 2.398 20 V HA 0.226 4.346 4.120 0.001 0.000 0.286 20 V C -0.471 175.613 176.094 -0.016 0.000 1.026 20 V CA -0.894 61.440 62.300 0.057 0.000 0.868 20 V CB 1.694 33.632 31.823 0.192 0.000 0.982 20 V HN 0.535 nan 8.190 nan 0.000 0.443 21 V N 6.740 126.622 119.914 -0.054 0.000 2.370 21 V HA 0.480 4.601 4.120 0.001 0.000 0.283 21 V C -0.110 175.885 176.094 -0.165 0.000 1.023 21 V CA -0.312 61.911 62.300 -0.127 0.000 0.857 21 V CB 1.476 33.212 31.823 -0.146 0.000 0.985 21 V HN 0.673 nan 8.190 nan 0.000 0.443 22 I N 8.080 128.502 120.570 -0.246 0.000 2.371 22 I HA 0.357 4.528 4.170 0.001 0.000 0.282 22 I C -2.283 173.401 176.117 -0.721 0.000 1.031 22 I CA -1.830 59.240 61.300 -0.383 0.000 1.180 22 I CB 2.094 39.894 38.000 -0.333 0.000 1.336 22 I HN 0.428 nan 8.210 nan 0.000 0.467 23 P HA 0.335 nan 4.420 nan 0.000 0.278 23 P C -1.186 175.677 177.300 -0.728 0.000 1.238 23 P CA -0.016 62.763 63.100 -0.534 0.000 0.794 23 P CB 0.891 32.434 31.700 -0.262 0.000 0.955 24 F N -0.239 119.728 119.950 0.028 0.000 2.565 24 F HA 0.323 4.851 4.527 0.001 0.000 0.313 24 F C 1.125 176.959 175.800 0.057 0.000 1.091 24 F CA -0.987 57.042 58.000 0.048 0.000 0.915 24 F CB 2.056 41.099 39.000 0.071 0.000 1.208 24 F HN 0.209 nan 8.300 nan 0.000 0.453 25 S N 1.723 117.571 115.700 0.247 0.000 2.585 25 S HA 0.093 4.563 4.470 0.001 0.000 0.273 25 S C 1.173 175.822 174.600 0.080 0.000 1.339 25 S CA -0.488 57.785 58.200 0.121 0.000 1.028 25 S CB 1.116 64.364 63.200 0.081 0.000 0.906 25 S HN 0.845 nan 8.310 nan 0.000 0.528 26 K N 2.332 122.667 120.400 -0.109 0.000 2.283 26 K HA -0.015 4.306 4.320 0.001 0.000 0.202 26 K C 1.261 177.746 176.600 -0.191 0.000 1.048 26 K CA 1.193 57.210 56.287 -0.449 0.000 0.948 26 K CB -0.708 31.314 32.500 -0.798 0.000 0.742 26 K HN 0.748 nan 8.250 nan 0.000 0.458 27 G N 0.436 109.204 108.800 -0.054 0.000 2.992 27 G HA2 0.062 4.023 3.960 0.001 0.000 0.195 27 G HA3 0.062 4.023 3.960 0.001 0.000 0.195 27 G C -0.525 174.470 174.900 0.158 0.000 2.032 27 G CA -0.479 44.642 45.100 0.036 0.000 0.831 27 G HN 0.229 nan 8.290 nan 0.000 0.647 28 F N 1.763 121.711 119.950 -0.002 0.000 2.426 28 F HA 0.571 5.098 4.527 0.001 0.000 0.348 28 F C -0.844 174.980 175.800 0.040 0.000 1.124 28 F CA -0.870 57.138 58.000 0.013 0.000 1.008 28 F CB 1.871 40.876 39.000 0.007 0.000 1.139 28 F HN 0.131 nan 8.300 nan 0.000 0.452 29 T N 5.422 120.195 114.554 0.364 0.000 2.824 29 T HA 0.630 4.981 4.350 0.001 0.000 0.282 29 T C -0.564 174.210 174.700 0.123 0.000 0.993 29 T CA -0.510 61.674 62.100 0.140 0.000 0.967 29 T CB 1.553 70.609 68.868 0.313 0.000 0.960 29 T HN 0.684 nan 8.240 nan 0.000 0.441 30 A N 3.305 126.087 122.820 -0.063 0.000 2.325 30 A HA 0.859 5.179 4.320 0.001 0.000 0.333 30 A C -0.508 177.119 177.584 0.071 0.000 1.155 30 A CA -0.764 51.283 52.037 0.017 0.000 0.814 30 A CB 0.486 19.414 19.000 -0.120 0.000 1.206 30 A HN 0.873 nan 8.150 nan 0.000 0.482 31 I N 2.580 123.214 120.570 0.107 0.000 2.382 31 I HA 0.331 4.502 4.170 0.001 0.000 0.286 31 I C -0.943 175.224 176.117 0.083 0.000 1.002 31 I CA -0.663 60.703 61.300 0.111 0.000 1.135 31 I CB 1.790 39.880 38.000 0.150 0.000 1.288 31 I HN 0.279 nan 8.210 nan 0.000 0.448 32 V N 5.428 125.380 119.914 0.062 0.000 2.417 32 V HA 0.903 5.024 4.120 0.001 0.000 0.291 32 V C 0.383 176.505 176.094 0.047 0.000 1.024 32 V CA -0.300 62.029 62.300 0.048 0.000 0.861 32 V CB 1.366 33.205 31.823 0.028 0.000 0.985 32 V HN 0.954 nan 8.190 nan 0.000 0.436 33 G N 2.719 111.546 108.800 0.045 0.000 2.576 33 G HA2 0.701 4.662 3.960 0.001 0.000 0.290 33 G HA3 0.701 4.662 3.960 0.001 0.000 0.290 33 G C -0.918 174.001 174.900 0.032 0.000 1.442 33 G CA -0.100 45.022 45.100 0.037 0.000 0.792 33 G HN 0.971 nan 8.290 nan 0.000 0.491 34 A N 0.271 123.103 122.820 0.021 0.000 2.313 34 A HA 0.631 4.952 4.320 0.001 0.000 0.261 34 A C 0.419 178.014 177.584 0.019 0.000 1.090 34 A CA -0.574 51.473 52.037 0.017 0.000 0.807 34 A CB 0.173 19.177 19.000 0.007 0.000 1.055 34 A HN 0.597 nan 8.150 nan 0.000 0.492 35 N N 0.294 119.005 118.700 0.018 0.000 2.447 35 N HA 0.331 5.071 4.740 0.001 0.000 0.263 35 N C 1.049 176.565 175.510 0.009 0.000 1.226 35 N CA 1.590 54.651 53.050 0.018 0.000 0.906 35 N CB 0.723 39.219 38.487 0.015 0.000 1.060 35 N HN 1.283 nan 8.380 nan 0.000 0.468 36 G N 0.610 109.416 108.800 0.010 0.000 2.175 36 G HA2 -0.337 3.624 3.960 0.001 0.000 0.244 36 G HA3 -0.337 3.624 3.960 0.001 0.000 0.244 36 G C 0.987 175.878 174.900 -0.015 0.000 0.982 36 G CA 0.607 45.705 45.100 -0.004 0.000 0.641 36 G HN 0.647 nan 8.290 nan 0.000 0.527 37 S N -0.631 115.067 115.700 -0.005 0.000 2.461 37 S HA 0.391 4.862 4.470 0.001 0.000 0.228 37 S C 2.237 176.808 174.600 -0.047 0.000 1.005 37 S CA 1.574 59.761 58.200 -0.022 0.000 0.942 37 S CB 0.209 63.410 63.200 0.002 0.000 0.776 37 S HN 2.371 nan 8.310 nan 0.000 0.514 38 G N 2.117 110.916 108.800 -0.002 0.000 2.184 38 G HA2 -0.273 3.687 3.960 0.001 0.000 0.206 38 G HA3 -0.273 3.687 3.960 0.001 0.000 0.206 38 G C 0.772 175.792 174.900 0.200 0.000 0.995 38 G CA 0.270 45.390 45.100 0.033 0.000 0.651 38 G HN 0.665 nan 8.290 nan 0.000 0.511 39 K N 1.009 121.497 120.400 0.148 0.000 2.097 39 K HA -0.031 4.289 4.320 0.001 0.000 0.206 39 K C 2.475 179.177 176.600 0.169 0.000 1.049 39 K CA 2.161 58.552 56.287 0.174 0.000 0.933 39 K CB -0.441 32.131 32.500 0.120 0.000 0.717 39 K HN 0.742 nan 8.250 nan 0.000 0.442 40 S N 0.951 116.734 115.700 0.137 0.000 2.428 40 S HA -0.083 4.387 4.470 0.001 0.000 0.230 40 S C 1.495 176.193 174.600 0.164 0.000 1.014 40 S CA 0.979 59.254 58.200 0.126 0.000 0.957 40 S CB -0.618 62.637 63.200 0.091 0.000 0.784 40 S HN 0.451 nan 8.310 nan 0.000 0.499 41 N N 1.280 120.112 118.700 0.219 0.000 2.513 41 N HA 0.077 4.817 4.740 0.001 0.000 0.187 41 N C 1.362 177.043 175.510 0.285 0.000 1.056 41 N CA 1.023 54.255 53.050 0.303 0.000 0.907 41 N CB -0.372 38.377 38.487 0.436 0.000 0.954 41 N HN 0.493 nan 8.380 nan 0.000 0.445 42 I N -0.021 120.671 120.570 0.204 0.000 2.353 42 I HA -0.103 4.068 4.170 0.001 0.000 0.248 42 I C 2.525 178.698 176.117 0.093 0.000 1.119 42 I CA 0.767 62.133 61.300 0.110 0.000 1.417 42 I CB -0.468 37.615 38.000 0.138 0.000 1.078 42 I HN 0.182 nan 8.210 nan 0.000 0.421 43 G N 0.653 109.521 108.800 0.114 0.000 2.408 43 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 43 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 43 G C 1.206 176.176 174.900 0.118 0.000 1.150 43 G CA 0.661 45.818 45.100 0.095 0.000 0.776 43 G HN 0.276 nan 8.290 nan 0.000 0.542 44 D N 1.186 121.689 120.400 0.172 0.000 2.144 44 D HA -0.019 4.622 4.640 0.001 0.000 0.200 44 D C 2.775 179.217 176.300 0.236 0.000 0.978 44 D CA 1.147 55.292 54.000 0.243 0.000 0.833 44 D CB -0.437 40.555 40.800 0.320 0.000 0.961 44 D HN 0.309 nan 8.370 nan 0.000 0.470 45 A N 0.510 123.362 122.820 0.052 0.000 1.972 45 A HA -0.105 4.216 4.320 0.001 0.000 0.219 45 A C 2.318 179.844 177.584 -0.096 0.000 1.169 45 A CA 0.769 52.543 52.037 -0.438 0.000 0.635 45 A CB -0.602 18.075 19.000 -0.537 0.000 0.810 45 A HN 0.175 nan 8.150 nan 0.000 0.446 46 I N -0.495 120.080 120.570 0.008 0.000 2.353 46 I HA -0.183 3.987 4.170 0.001 0.000 0.248 46 I C 2.245 178.423 176.117 0.101 0.000 1.119 46 I CA 0.773 62.103 61.300 0.050 0.000 1.417 46 I CB -0.127 37.896 38.000 0.038 0.000 1.078 46 I HN 0.280 nan 8.210 nan 0.000 0.421 47 L N -0.531 120.768 121.223 0.127 0.000 2.093 47 L HA -0.224 4.117 4.340 0.001 0.000 0.208 47 L C 2.495 179.482 176.870 0.196 0.000 1.085 47 L CA 1.391 56.318 54.840 0.144 0.000 0.755 47 L CB -0.596 41.552 42.059 0.149 0.000 0.904 47 L HN 0.246 nan 8.230 nan 0.000 0.435 48 F N -0.107 119.873 119.950 0.050 0.000 2.075 48 F HA -0.225 4.303 4.527 0.001 0.000 0.297 48 F C 2.374 178.201 175.800 0.046 0.000 1.113 48 F CA 1.641 59.671 58.000 0.051 0.000 1.218 48 F CB -0.090 38.910 39.000 0.000 0.000 0.984 48 F HN -0.209 nan 8.300 nan 0.000 0.472 49 V N 0.999 120.933 119.914 0.033 0.000 2.871 49 V HA -0.115 4.006 4.120 0.001 0.000 0.256 49 V C 1.644 177.827 176.094 0.147 0.000 1.082 49 V CA 1.301 63.580 62.300 -0.036 0.000 1.105 49 V CB -0.324 31.525 31.823 0.043 0.000 0.713 49 V HN 0.403 nan 8.190 nan 0.000 0.473 50 L N 0.404 121.708 121.223 0.134 0.000 2.592 50 L HA 0.372 4.713 4.340 0.001 0.000 0.227 50 L C 1.658 178.586 176.870 0.096 0.000 1.127 50 L CA 0.821 55.744 54.840 0.139 0.000 0.884 50 L CB -0.283 41.859 42.059 0.139 0.000 1.065 50 L HN 0.514 nan 8.230 nan 0.000 0.457 51 G N -0.302 108.573 108.800 0.125 0.000 2.141 51 G HA2 -0.260 3.701 3.960 0.001 0.000 0.242 51 G HA3 -0.260 3.701 3.960 0.001 0.000 0.242 51 G C 0.919 175.862 174.900 0.072 0.000 0.982 51 G CA 0.154 45.321 45.100 0.111 0.000 0.662 51 G HN 0.439 nan 8.290 nan 0.000 0.527 52 G N 0.208 109.053 108.800 0.075 0.000 2.422 52 G HA2 0.211 4.171 3.960 0.001 0.000 0.218 52 G HA3 0.211 4.171 3.960 0.001 0.000 0.218 52 G C 1.075 176.012 174.900 0.063 0.000 1.146 52 G CA 0.979 46.114 45.100 0.058 0.000 0.769 52 G HN 1.376 nan 8.290 nan 0.000 0.547 53 L N 1.314 122.592 121.223 0.092 0.000 2.259 53 L HA 0.596 4.937 4.340 0.001 0.000 0.288 53 L C 0.233 177.161 176.870 0.096 0.000 1.051 53 L CA -0.800 54.100 54.840 0.100 0.000 0.824 53 L CB 0.999 43.146 42.059 0.148 0.000 1.206 53 L HN 0.074 nan 8.230 nan 0.000 0.429 54 S N 2.684 118.428 115.700 0.075 0.000 2.584 54 S HA 0.368 4.839 4.470 0.001 0.000 0.270 54 S C 1.419 176.067 174.600 0.080 0.000 1.346 54 S CA 0.030 58.272 58.200 0.071 0.000 1.018 54 S CB 1.737 64.967 63.200 0.050 0.000 0.899 54 S HN 0.815 nan 8.310 nan 0.000 0.542 55 A N 2.308 125.174 122.820 0.076 0.000 1.917 55 A HA -0.053 4.268 4.320 0.001 0.000 0.219 55 A C 1.421 179.050 177.584 0.074 0.000 1.182 55 A CA 1.397 53.484 52.037 0.085 0.000 0.633 55 A CB -0.921 18.126 19.000 0.077 0.000 0.819 55 A HN 0.891 nan 8.150 nan 0.000 0.448 78 K N 1.080 121.362 120.400 -0.197 0.000 2.901 78 K HA 0.474 nan 4.320 nan 0.000 0.199 78 K C -1.476 175.179 176.600 0.092 0.000 1.140 78 K CA -0.215 56.049 56.287 -0.038 0.000 1.030 78 K CB 0.018 32.553 32.500 0.057 0.000 1.437 78 K HN 0.655 8.797 8.250 -0.179 0.000 0.552 79 Y N -2.316 118.005 120.300 0.035 0.000 2.620 79 Y HA 0.589 5.140 4.550 0.001 0.000 0.331 79 Y C -1.695 174.191 175.900 -0.022 0.000 1.173 79 Y CA -1.493 56.575 58.100 -0.053 0.000 1.076 79 Y CB 0.508 38.837 38.460 -0.220 0.000 1.336 79 Y HN 0.025 nan 8.280 nan 0.000 0.459 80 A N 1.948 124.896 122.820 0.213 0.000 2.301 80 A HA 0.681 5.001 4.320 0.001 0.000 0.312 80 A C -0.665 177.132 177.584 0.355 0.000 1.182 80 A CA -0.481 51.679 52.037 0.205 0.000 0.826 80 A CB 1.128 20.199 19.000 0.118 0.000 1.134 80 A HN 0.815 nan 8.150 nan 0.000 0.501 81 E N 1.733 122.136 120.200 0.337 0.000 2.272 81 E HA 0.620 4.970 4.350 0.001 0.000 0.269 81 E C -1.951 174.757 176.600 0.181 0.000 0.877 81 E CA -0.523 56.054 56.400 0.294 0.000 0.755 81 E CB 2.051 31.925 29.700 0.290 0.000 1.192 81 E HN 0.404 nan 8.360 nan 0.000 0.422 82 V N 2.147 122.171 119.914 0.183 0.000 2.638 82 V HA 0.772 4.892 4.120 0.001 0.000 0.306 82 V C -0.793 175.335 176.094 0.056 0.000 1.052 82 V CA -0.557 61.770 62.300 0.045 0.000 0.885 82 V CB 1.563 33.374 31.823 -0.020 0.000 0.999 82 V HN 0.795 nan 8.190 nan 0.000 0.424 83 A N 5.207 128.059 122.820 0.055 0.000 2.371 83 A HA 0.914 5.234 4.320 0.001 0.000 0.311 83 A C -1.109 176.519 177.584 0.074 0.000 1.068 83 A CA -0.525 51.539 52.037 0.046 0.000 0.744 83 A CB 1.409 20.453 19.000 0.073 0.000 1.239 83 A HN 0.877 nan 8.150 nan 0.000 0.435 84 I N 1.391 121.945 120.570 -0.027 0.000 2.474 84 I HA 0.625 4.795 4.170 0.001 0.000 0.294 84 I C -1.684 174.321 176.117 -0.186 0.000 1.005 84 I CA -0.983 60.289 61.300 -0.046 0.000 1.113 84 I CB 1.454 39.366 38.000 -0.147 0.000 1.289 84 I HN 0.713 nan 8.210 nan 0.000 0.436 85 Y N 6.576 126.729 120.300 -0.244 0.000 2.328 85 Y HA 0.470 5.020 4.550 0.001 0.000 0.337 85 Y C -0.838 174.922 175.900 -0.234 0.000 0.966 85 Y CA -0.600 57.406 58.100 -0.157 0.000 1.136 85 Y CB 1.463 39.869 38.460 -0.090 0.000 1.170 85 Y HN 0.354 nan 8.280 nan 0.000 0.470 86 F N 2.352 122.301 119.950 -0.002 0.000 2.480 86 F HA 0.279 4.807 4.527 0.001 0.000 0.329 86 F C 0.201 175.916 175.800 -0.142 0.000 1.091 86 F CA -1.101 56.880 58.000 -0.031 0.000 0.972 86 F CB 1.259 40.248 39.000 -0.017 0.000 1.150 86 F HN 0.463 nan 8.300 nan 0.000 0.467 87 N N 2.200 120.824 118.700 -0.126 0.000 2.458 87 N HA 0.019 4.760 4.740 0.001 0.000 0.270 87 N C -0.555 174.883 175.510 -0.120 0.000 1.102 87 N CA 0.209 53.078 53.050 -0.301 0.000 0.967 87 N CB 0.655 38.583 38.487 -0.931 0.000 1.078 87 N HN 0.671 nan 8.380 nan 0.000 0.471 88 N N 2.663 121.351 118.700 -0.020 0.000 2.416 88 N HA 0.125 4.866 4.740 0.001 0.000 0.267 88 N C 0.287 175.827 175.510 0.050 0.000 1.294 88 N CA -0.207 52.882 53.050 0.066 0.000 0.891 88 N CB 0.314 38.833 38.487 0.054 0.000 1.238 88 N HN 0.558 nan 8.380 nan 0.000 0.508 89 E N -0.305 119.916 120.200 0.036 0.000 2.153 89 E HA -0.179 4.172 4.350 0.001 0.000 0.194 89 E C 0.540 177.179 176.600 0.066 0.000 0.988 89 E CA 1.261 57.693 56.400 0.054 0.000 0.811 89 E CB 0.094 29.837 29.700 0.072 0.000 0.746 89 E HN 0.560 nan 8.360 nan 0.000 0.466 90 D N -0.207 120.242 120.400 0.081 0.000 2.349 90 D HA -0.110 4.531 4.640 0.001 0.000 0.224 90 D C 0.221 176.554 176.300 0.055 0.000 1.029 90 D CA 0.095 54.137 54.000 0.071 0.000 0.879 90 D CB 0.104 40.954 40.800 0.083 0.000 0.906 90 D HN -0.129 nan 8.370 nan 0.000 0.528 91 R N -0.622 119.917 120.500 0.065 0.000 3.531 91 R HA -0.112 4.229 4.340 0.001 0.000 0.280 91 R C 1.252 177.580 176.300 0.048 0.000 1.130 91 R CA 0.707 56.844 56.100 0.062 0.000 0.757 91 R CB -2.759 27.565 30.300 0.039 0.000 1.218 91 R HN 0.471 nan 8.270 nan 0.000 0.454 92 G N -0.523 108.300 108.800 0.038 0.000 2.443 92 G HA2 -0.091 3.869 3.960 0.001 0.000 0.219 92 G HA3 -0.091 3.869 3.960 0.001 0.000 0.219 92 G C 0.452 175.275 174.900 -0.128 0.000 1.131 92 G CA 0.236 45.291 45.100 -0.075 0.000 0.775 92 G HN 0.235 nan 8.290 nan 0.000 0.547 93 F N 0.967 120.851 119.950 -0.109 0.000 2.385 93 F HA 0.343 4.870 4.527 0.001 0.000 0.336 93 F C -1.410 174.341 175.800 -0.083 0.000 1.100 93 F CA -2.587 55.337 58.000 -0.126 0.000 1.116 93 F CB 1.750 40.653 39.000 -0.160 0.000 1.166 93 F HN -0.139 nan 8.300 nan 0.000 0.511 94 P HA 0.100 nan 4.420 nan 0.000 0.249 94 P C -0.533 176.791 177.300 0.040 0.000 1.686 94 P CA 0.864 63.992 63.100 0.048 0.000 0.873 94 P CB -0.349 31.363 31.700 0.019 0.000 1.828 95 I N 0.361 120.959 120.570 0.047 0.000 2.512 95 I HA 0.179 4.350 4.170 0.001 0.000 0.287 95 I C 0.179 176.299 176.117 0.006 0.000 1.069 95 I CA -0.710 60.595 61.300 0.008 0.000 1.056 95 I CB 2.285 40.266 38.000 -0.032 0.000 1.229 95 I HN -0.239 nan 8.210 nan 0.000 0.429 96 D N 6.745 127.145 120.400 0.000 0.000 2.801 96 D HA 0.164 4.804 4.640 0.001 0.000 0.232 96 D C -0.377 175.921 176.300 -0.003 0.000 1.128 96 D CA 0.504 54.506 54.000 0.003 0.000 1.003 96 D CB 0.119 40.921 40.800 0.004 0.000 1.110 96 D HN 0.476 nan 8.370 nan 0.000 0.477 97 E N -0.171 120.024 120.200 -0.009 0.000 2.356 97 E HA 0.146 4.496 4.350 0.001 0.000 0.275 97 E C -0.095 176.497 176.600 -0.013 0.000 0.904 97 E CA -0.740 55.651 56.400 -0.014 0.000 0.757 97 E CB 1.472 31.154 29.700 -0.029 0.000 1.232 97 E HN -0.091 nan 8.360 nan 0.000 0.442 98 D N 1.075 121.472 120.400 -0.004 0.000 2.350 98 D HA -0.075 4.566 4.640 0.001 0.000 0.216 98 D C -0.136 176.156 176.300 -0.013 0.000 0.968 98 D CA 1.312 55.312 54.000 0.001 0.000 0.894 98 D CB 0.361 41.167 40.800 0.011 0.000 0.909 98 D HN 0.341 nan 8.370 nan 0.000 0.520 99 E N -0.247 119.937 120.200 -0.027 0.000 2.292 99 E HA 0.415 4.765 4.350 0.001 0.000 0.272 99 E C -1.662 174.882 176.600 -0.093 0.000 0.881 99 E CA -0.599 55.781 56.400 -0.032 0.000 0.754 99 E CB 2.307 32.014 29.700 0.012 0.000 1.201 99 E HN -0.316 nan 8.360 nan 0.000 0.425 100 V N 4.243 124.070 119.914 -0.144 0.000 2.483 100 V HA 0.360 4.480 4.120 0.001 0.000 0.297 100 V C -0.740 175.242 176.094 -0.187 0.000 1.027 100 V CA -0.729 61.403 62.300 -0.281 0.000 0.855 100 V CB 1.730 33.092 31.823 -0.768 0.000 0.995 100 V HN 0.494 nan 8.190 nan 0.000 0.424 101 V N 6.526 126.307 119.914 -0.222 0.000 2.409 101 V HA 0.524 4.645 4.120 0.001 0.000 0.291 101 V C -0.200 175.789 176.094 -0.174 0.000 1.020 101 V CA -0.429 61.674 62.300 -0.329 0.000 0.848 101 V CB 1.790 33.255 31.823 -0.597 0.000 0.990 101 V HN 0.684 nan 8.190 nan 0.000 0.430 102 I N 5.426 125.949 120.570 -0.079 0.000 2.328 102 I HA 0.522 4.692 4.170 0.001 0.000 0.287 102 I C 0.202 176.366 176.117 0.078 0.000 1.012 102 I CA -0.298 61.039 61.300 0.061 0.000 1.195 102 I CB 1.061 39.157 38.000 0.160 0.000 1.350 102 I HN 0.541 nan 8.210 nan 0.000 0.464 103 R N 6.743 127.336 120.500 0.156 0.000 2.514 103 R HA 0.620 4.960 4.340 0.001 0.000 0.301 103 R C -0.891 175.540 176.300 0.218 0.000 0.962 103 R CA -0.741 55.452 56.100 0.155 0.000 0.882 103 R CB 1.787 32.148 30.300 0.103 0.000 1.143 103 R HN 0.615 nan 8.270 nan 0.000 0.452 104 R N 3.690 124.186 120.500 -0.006 0.000 2.533 104 R HA 0.369 4.710 4.340 0.001 0.000 0.288 104 R C -1.417 174.835 176.300 -0.081 0.000 1.039 104 R CA -0.732 55.158 56.100 -0.351 0.000 0.909 104 R CB 1.414 31.041 30.300 -1.121 0.000 1.195 104 R HN 0.642 nan 8.270 nan 0.000 0.438 105 R N 2.693 123.181 120.500 -0.019 0.000 2.439 105 R HA 0.320 4.660 4.340 0.001 0.000 0.310 105 R C -0.620 175.591 176.300 -0.147 0.000 0.955 105 R CA -0.767 55.324 56.100 -0.015 0.000 0.853 105 R CB 2.287 32.443 30.300 -0.240 0.000 1.171 105 R HN 0.389 nan 8.270 nan 0.000 0.449 106 V N 0.722 120.693 119.914 0.094 0.000 2.407 106 V HA 0.482 4.602 4.120 0.001 0.000 0.278 106 V C -0.400 175.667 176.094 -0.045 0.000 1.037 106 V CA -0.861 61.490 62.300 0.086 0.000 0.900 106 V CB 0.330 32.342 31.823 0.316 0.000 0.983 106 V HN 0.533 nan 8.190 nan 0.000 0.459 107 Y N 3.840 124.252 120.300 0.186 0.000 2.408 107 Y HA 0.418 4.969 4.550 0.001 0.000 0.324 107 Y C -1.283 174.689 175.900 0.121 0.000 1.302 107 Y CA -1.805 56.397 58.100 0.169 0.000 1.384 107 Y CB 0.690 39.230 38.460 0.133 0.000 1.367 107 Y HN 0.385 nan 8.280 nan 0.000 0.525 108 P HA -0.132 nan 4.420 nan 0.000 0.217 108 P C 0.602 177.980 177.300 0.131 0.000 1.151 108 P CA 1.689 64.883 63.100 0.158 0.000 0.828 108 P CB 0.117 31.895 31.700 0.130 0.000 0.788 109 D N -1.594 118.891 120.400 0.143 0.000 2.378 109 D HA 0.013 4.653 4.640 0.001 0.000 0.227 109 D C 1.444 177.806 176.300 0.103 0.000 1.012 109 D CA 1.020 55.078 54.000 0.096 0.000 0.905 109 D CB -0.916 39.922 40.800 0.063 0.000 0.895 109 D HN 0.255 nan 8.370 nan 0.000 0.532 110 G N -0.051 108.835 108.800 0.144 0.000 2.195 110 G HA2 -0.289 3.671 3.960 0.001 0.000 0.224 110 G HA3 -0.289 3.671 3.960 0.001 0.000 0.224 110 G C 0.357 175.355 174.900 0.163 0.000 0.990 110 G CA -0.123 45.058 45.100 0.135 0.000 0.639 110 G HN 0.460 nan 8.290 nan 0.000 0.514 111 R N 0.529 121.152 120.500 0.206 0.000 2.738 111 R HA 0.537 4.877 4.340 0.001 0.000 0.268 111 R C 0.196 176.676 176.300 0.301 0.000 1.062 111 R CA 0.843 57.075 56.100 0.220 0.000 1.158 111 R CB 0.982 31.381 30.300 0.166 0.000 1.046 111 R HN 0.287 nan 8.270 nan 0.000 0.493 112 S N 0.329 116.139 115.700 0.183 0.000 2.571 112 S HA 0.473 4.943 4.470 0.001 0.000 0.284 112 S C -1.255 173.340 174.600 -0.008 0.000 1.128 112 S CA -0.633 57.608 58.200 0.068 0.000 0.970 112 S CB 1.356 64.555 63.200 -0.001 0.000 1.039 112 S HN 0.523 nan 8.310 nan 0.000 0.485 113 S N 2.888 118.514 115.700 -0.125 0.000 2.570 113 S HA 0.706 5.177 4.470 0.001 0.000 0.286 113 S C -1.730 172.546 174.600 -0.540 0.000 1.099 113 S CA -0.547 57.457 58.200 -0.326 0.000 0.913 113 S CB 1.033 63.921 63.200 -0.520 0.000 1.085 113 S HN 0.709 nan 8.310 nan 0.000 0.480 114 Y N 0.154 120.115 120.300 -0.566 0.000 2.562 114 Y HA 0.611 5.162 4.550 0.001 0.000 0.343 114 Y C -0.500 175.019 175.900 -0.635 0.000 1.025 114 Y CA -0.566 57.299 58.100 -0.392 0.000 1.082 114 Y CB 1.504 39.825 38.460 -0.232 0.000 1.264 114 Y HN 0.567 nan 8.280 nan 0.000 0.478 115 W N 2.958 124.336 121.300 0.130 0.000 3.033 115 W HA 0.533 5.193 4.660 0.001 0.000 0.336 115 W C -1.714 174.813 176.519 0.013 0.000 1.173 115 W CA -0.883 56.484 57.345 0.036 0.000 1.185 115 W CB 2.305 31.757 29.460 -0.015 0.000 1.425 115 W HN 0.242 nan 8.180 nan 0.000 0.536 116 L N 4.050 125.379 121.223 0.178 0.000 2.406 116 L HA 0.406 4.746 4.340 0.001 0.000 0.270 116 L C -0.080 176.812 176.870 0.038 0.000 0.982 116 L CA -0.376 54.495 54.840 0.051 0.000 0.843 116 L CB 0.817 42.868 42.059 -0.013 0.000 1.225 116 L HN 0.519 nan 8.230 nan 0.000 0.412 117 N N 4.328 123.018 118.700 -0.016 0.000 2.725 117 N HA -0.197 4.544 4.740 0.001 0.000 0.251 117 N C 1.034 176.554 175.510 0.017 0.000 1.031 117 N CA 1.527 54.557 53.050 -0.034 0.000 0.720 117 N CB -1.189 37.272 38.487 -0.043 0.000 0.930 117 N HN 1.286 nan 8.380 nan 0.000 0.543 118 G N -1.555 107.277 108.800 0.054 0.000 2.234 118 G HA2 -0.378 3.582 3.960 0.001 0.000 0.260 118 G HA3 -0.378 3.582 3.960 0.001 0.000 0.260 118 G C 0.175 175.208 174.900 0.223 0.000 0.987 118 G CA 0.617 45.753 45.100 0.060 0.000 0.625 118 G HN 0.589 nan 8.290 nan 0.000 0.532 119 R N 0.495 121.136 120.500 0.235 0.000 2.407 119 R HA 0.548 4.888 4.340 0.001 0.000 0.303 119 R C 0.595 176.999 176.300 0.173 0.000 0.981 119 R CA -0.894 55.332 56.100 0.210 0.000 0.905 119 R CB 0.988 31.338 30.300 0.084 0.000 1.099 119 R HN 0.191 nan 8.270 nan 0.000 0.459 120 R N 1.088 121.611 120.500 0.039 0.000 2.623 120 R HA 0.225 4.565 4.340 0.001 0.000 0.271 120 R C -0.390 175.811 176.300 -0.166 0.000 1.043 120 R CA 0.358 56.295 56.100 -0.271 0.000 1.083 120 R CB 0.713 30.868 30.300 -0.242 0.000 0.974 120 R HN 0.628 nan 8.270 nan 0.000 0.436 121 A N 1.349 124.043 122.820 -0.211 0.000 2.587 121 A HA 0.508 4.829 4.320 0.001 0.000 0.293 121 A C -0.360 177.136 177.584 -0.147 0.000 1.087 121 A CA -0.797 51.156 52.037 -0.140 0.000 0.692 121 A CB 1.677 20.609 19.000 -0.114 0.000 1.291 121 A HN 0.701 nan 8.150 nan 0.000 0.407 122 T N -1.731 112.738 114.554 -0.142 0.000 2.912 122 T HA 0.452 4.802 4.350 0.001 0.000 0.280 122 T C 1.107 175.670 174.700 -0.227 0.000 0.989 122 T CA -0.113 61.913 62.100 -0.123 0.000 0.995 122 T CB 1.233 70.044 68.868 -0.094 0.000 1.077 122 T HN 0.830 nan 8.240 nan 0.000 0.531 123 R N 0.262 120.659 120.500 -0.172 0.000 2.075 123 R HA -0.074 4.266 4.340 0.001 0.000 0.232 123 R C 2.486 178.633 176.300 -0.254 0.000 1.126 123 R CA 1.708 57.619 56.100 -0.316 0.000 0.963 123 R CB -0.770 29.501 30.300 -0.049 0.000 0.858 123 R HN 0.702 nan 8.270 nan 0.000 0.435 124 S N 0.251 115.864 115.700 -0.145 0.000 2.382 124 S HA -0.162 4.308 4.470 0.001 0.000 0.228 124 S C 1.521 176.043 174.600 -0.129 0.000 1.027 124 S CA 1.650 59.783 58.200 -0.112 0.000 0.991 124 S CB -0.103 63.053 63.200 -0.074 0.000 0.823 124 S HN 0.552 nan 8.310 nan 0.000 0.469 125 E N 0.335 120.446 120.200 -0.149 0.000 2.107 125 E HA -0.014 4.337 4.350 0.001 0.000 0.191 125 E C 2.065 178.567 176.600 -0.164 0.000 0.982 125 E CA 0.957 57.277 56.400 -0.133 0.000 0.809 125 E CB -0.117 29.512 29.700 -0.118 0.000 0.756 125 E HN 0.432 nan 8.360 nan 0.000 0.459 126 I N 1.133 121.537 120.570 -0.276 0.000 2.163 126 I HA -0.259 3.911 4.170 0.001 0.000 0.243 126 I C 2.345 178.354 176.117 -0.180 0.000 1.085 126 I CA 1.373 62.499 61.300 -0.291 0.000 1.347 126 I CB -0.988 36.645 38.000 -0.612 0.000 1.044 126 I HN 0.176 nan 8.210 nan 0.000 0.408 127 L N 0.353 121.466 121.223 -0.183 0.000 2.013 127 L HA -0.267 4.073 4.340 0.001 0.000 0.212 127 L C 2.268 179.090 176.870 -0.079 0.000 1.073 127 L CA 1.548 56.323 54.840 -0.108 0.000 0.753 127 L CB -0.770 41.234 42.059 -0.091 0.000 0.890 127 L HN 0.210 nan 8.230 nan 0.000 0.432 128 D N 0.059 120.411 120.400 -0.079 0.000 2.123 128 D HA -0.169 4.471 4.640 0.001 0.000 0.196 128 D C 2.288 178.558 176.300 -0.052 0.000 0.992 128 D CA 1.313 55.276 54.000 -0.061 0.000 0.833 128 D CB -0.135 40.631 40.800 -0.058 0.000 0.954 128 D HN 0.327 nan 8.370 nan 0.000 0.455 129 I N 0.376 120.922 120.570 -0.041 0.000 2.179 129 I HA -0.238 3.932 4.170 0.001 0.000 0.242 129 I C 2.359 178.483 176.117 0.012 0.000 1.088 129 I CA 0.684 61.991 61.300 0.011 0.000 1.357 129 I CB -0.076 37.941 38.000 0.029 0.000 1.051 129 I HN -0.025 nan 8.210 nan 0.000 0.409 130 L N -0.246 120.970 121.223 -0.011 0.000 2.017 130 L HA -0.216 4.125 4.340 0.001 0.000 0.208 130 L C 2.606 179.380 176.870 -0.160 0.000 1.073 130 L CA 1.574 56.361 54.840 -0.088 0.000 0.745 130 L CB -1.004 41.038 42.059 -0.030 0.000 0.894 130 L HN 0.221 nan 8.230 nan 0.000 0.432 131 T N 0.020 114.512 114.554 -0.103 0.000 2.699 131 T HA -0.244 4.106 4.350 0.001 0.000 0.268 131 T C 1.983 176.610 174.700 -0.122 0.000 1.036 131 T CA 1.449 63.490 62.100 -0.098 0.000 1.147 131 T CB -0.309 68.519 68.868 -0.067 0.000 0.862 131 T HN 0.473 nan 8.240 nan 0.000 0.446 132 A N 1.089 123.838 122.820 -0.119 0.000 1.978 132 A HA 0.169 4.490 4.320 0.001 0.000 0.220 132 A C 2.302 179.763 177.584 -0.205 0.000 1.170 132 A CA 1.659 53.622 52.037 -0.123 0.000 0.636 132 A CB -0.647 18.305 19.000 -0.080 0.000 0.810 132 A HN 0.523 nan 8.150 nan 0.000 0.448 133 A N -1.936 120.670 122.820 -0.357 0.000 2.307 133 A HA 0.493 4.814 4.320 0.001 0.000 0.218 133 A C 0.795 178.144 177.584 -0.392 0.000 1.228 133 A CA 0.458 52.159 52.037 -0.559 0.000 0.857 133 A CB -0.340 17.815 19.000 -1.408 0.000 0.897 133 A HN 0.540 nan 8.150 nan 0.000 0.495 134 M N -1.670 117.782 119.600 -0.246 0.000 2.705 134 M HA -0.137 4.344 4.480 0.001 0.000 0.213 134 M C -0.603 175.615 176.300 -0.137 0.000 0.480 134 M CA 0.717 55.927 55.300 -0.150 0.000 0.656 134 M CB -2.674 29.856 32.600 -0.116 0.000 2.443 134 M HN 0.391 nan 8.290 nan 0.000 0.703 135 I N -0.886 119.584 120.570 -0.167 0.000 2.569 135 I HA 0.701 4.872 4.170 0.001 0.000 0.296 135 I C 0.269 176.348 176.117 -0.063 0.000 1.028 135 I CA -0.544 60.692 61.300 -0.108 0.000 1.082 135 I CB 2.431 40.339 38.000 -0.153 0.000 1.264 135 I HN 0.242 nan 8.210 nan 0.000 0.429 136 S N 5.682 121.369 115.700 -0.021 0.000 2.535 136 S HA 0.463 4.934 4.470 0.001 0.000 0.272 136 S C -2.278 172.325 174.600 0.005 0.000 1.149 136 S CA -1.074 57.117 58.200 -0.015 0.000 0.888 136 S CB 1.963 65.146 63.200 -0.030 0.000 1.110 136 S HN 0.427 nan 8.310 nan 0.000 0.463 137 P HA 0.022 nan 4.420 nan 0.000 0.222 137 P C 0.079 177.379 177.300 0.000 0.000 1.147 137 P CA 1.003 64.120 63.100 0.028 0.000 0.790 137 P CB 0.023 31.747 31.700 0.040 0.000 0.780 138 D N -0.147 120.235 120.400 -0.030 0.000 2.328 138 D HA 0.119 4.759 4.640 0.001 0.000 0.221 138 D C 1.337 177.549 176.300 -0.147 0.000 1.072 138 D CA 0.186 54.138 54.000 -0.079 0.000 0.850 138 D CB -0.375 40.376 40.800 -0.082 0.000 0.922 138 D HN 0.115 nan 8.370 nan 0.000 0.516 139 G N -0.458 108.289 108.800 -0.088 0.000 2.544 139 G HA2 -0.018 3.942 3.960 0.001 0.000 0.242 139 G HA3 -0.018 3.942 3.960 0.001 0.000 0.242 139 G C 0.370 175.211 174.900 -0.099 0.000 1.247 139 G CA -0.377 44.673 45.100 -0.084 0.000 0.840 139 G HN 0.133 nan 8.290 nan 0.000 0.578 140 Y N 0.512 120.847 120.300 0.057 0.000 2.497 140 Y HA -0.167 4.384 4.550 0.001 0.000 0.292 140 Y C 2.749 178.675 175.900 0.043 0.000 1.137 140 Y CA 1.208 59.350 58.100 0.072 0.000 1.285 140 Y CB 0.219 38.696 38.460 0.029 0.000 0.991 140 Y HN 0.633 nan 8.280 nan 0.000 0.556 141 N N 0.684 119.475 118.700 0.151 0.000 2.550 141 N HA -0.079 4.662 4.740 0.001 0.000 0.186 141 N C 0.025 175.575 175.510 0.066 0.000 1.110 141 N CA 0.699 53.801 53.050 0.087 0.000 0.912 141 N CB -0.138 38.384 38.487 0.059 0.000 0.968 141 N HN 0.301 nan 8.380 nan 0.000 0.448 142 I N 1.512 122.125 120.570 0.072 0.000 2.354 142 I HA 0.213 4.383 4.170 0.001 0.000 0.286 142 I C -0.840 175.329 176.117 0.087 0.000 1.007 142 I CA -0.801 60.535 61.300 0.061 0.000 1.167 142 I CB 1.988 40.016 38.000 0.047 0.000 1.320 142 I HN -0.251 nan 8.210 nan 0.000 0.458 143 V N 7.741 127.708 119.914 0.088 0.000 2.305 143 V HA 0.381 4.501 4.120 0.001 0.000 0.275 143 V C 0.322 176.470 176.094 0.090 0.000 1.020 143 V CA -0.349 62.021 62.300 0.118 0.000 0.811 143 V CB 1.119 33.016 31.823 0.124 0.000 1.031 143 V HN 0.554 nan 8.190 nan 0.000 0.439 144 L N 2.155 123.427 121.223 0.081 0.000 2.569 144 L HA 0.505 4.846 4.340 0.001 0.000 0.247 144 L C 0.624 177.533 176.870 0.065 0.000 1.135 144 L CA -0.951 53.930 54.840 0.068 0.000 0.812 144 L CB 0.656 42.752 42.059 0.061 0.000 1.431 144 L HN 0.459 nan 8.230 nan 0.000 0.499 145 Q N 0.548 120.383 119.800 0.057 0.000 2.311 145 Q HA 0.170 4.511 4.340 0.001 0.000 0.272 145 Q C 0.717 176.739 176.000 0.036 0.000 1.012 145 Q CA 0.864 56.697 55.803 0.049 0.000 0.891 145 Q CB 0.836 29.602 28.738 0.046 0.000 1.201 145 Q HN 0.926 nan 8.270 nan 0.000 0.391 146 G N 3.261 112.079 108.800 0.030 0.000 2.284 146 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 146 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 146 G C 0.600 175.491 174.900 -0.016 0.000 1.009 146 G CA 0.165 45.269 45.100 0.006 0.000 0.625 146 G HN 0.594 nan 8.290 nan 0.000 0.501 147 D N 0.463 120.872 120.400 0.015 0.000 2.162 147 D HA 0.081 4.722 4.640 0.001 0.000 0.203 147 D C 2.571 178.917 176.300 0.077 0.000 0.967 147 D CA 0.673 54.675 54.000 0.003 0.000 0.840 147 D CB 0.035 40.904 40.800 0.116 0.000 0.972 147 D HN 0.350 nan 8.370 nan 0.000 0.482 148 I N 1.135 121.791 120.570 0.144 0.000 2.353 148 I HA -0.155 4.016 4.170 0.001 0.000 0.248 148 I C 2.233 178.419 176.117 0.113 0.000 1.119 148 I CA 1.009 62.425 61.300 0.194 0.000 1.417 148 I CB -1.245 36.837 38.000 0.136 0.000 1.078 148 I HN -0.051 nan 8.210 nan 0.000 0.421 149 T N 0.642 115.223 114.554 0.046 0.000 2.788 149 T HA -0.202 4.149 4.350 0.001 0.000 0.268 149 T C 1.977 176.664 174.700 -0.021 0.000 1.044 149 T CA 1.391 63.502 62.100 0.019 0.000 1.139 149 T CB -0.080 68.789 68.868 0.003 0.000 0.867 149 T HN 0.095 nan 8.240 nan 0.000 0.454 150 K N 0.604 120.940 120.400 -0.106 0.000 2.044 150 K HA -0.023 4.297 4.320 0.001 0.000 0.210 150 K C 1.769 178.231 176.600 -0.230 0.000 1.049 150 K CA 1.573 57.719 56.287 -0.234 0.000 0.927 150 K CB -0.499 31.728 32.500 -0.454 0.000 0.713 150 K HN 0.404 nan 8.250 nan 0.000 0.443 151 F N -0.027 119.946 119.950 0.039 0.000 2.186 151 F HA -0.070 4.457 4.527 0.001 0.000 0.299 151 F C 1.955 177.771 175.800 0.027 0.000 1.090 151 F CA 0.617 58.641 58.000 0.039 0.000 1.307 151 F CB -0.089 38.938 39.000 0.045 0.000 1.019 151 F HN -0.018 nan 8.300 nan 0.000 0.489 152 I N 0.201 120.871 120.570 0.166 0.000 2.202 152 I HA -0.282 3.889 4.170 0.001 0.000 0.242 152 I C 1.752 177.908 176.117 0.065 0.000 1.091 152 I CA 1.648 63.008 61.300 0.101 0.000 1.368 152 I CB -0.411 37.632 38.000 0.072 0.000 1.058 152 I HN 0.075 nan 8.210 nan 0.000 0.410 153 K N 0.008 120.430 120.400 0.037 0.000 2.426 153 K HA 0.120 4.441 4.320 0.001 0.000 0.193 153 K C 0.727 177.336 176.600 0.015 0.000 1.028 153 K CA -0.137 56.162 56.287 0.020 0.000 1.047 153 K CB 0.166 32.668 32.500 0.004 0.000 0.821 153 K HN 0.191 nan 8.250 nan 0.000 0.513 154 M N 2.193 121.806 119.600 0.022 0.000 2.235 154 M HA -0.086 4.394 4.480 0.001 0.000 0.336 154 M C 0.282 176.602 176.300 0.032 0.000 1.146 154 M CA 0.322 55.637 55.300 0.024 0.000 1.018 154 M CB 0.511 33.150 32.600 0.065 0.000 1.694 154 M HN 0.137 nan 8.290 nan 0.000 0.451 155 S N 4.218 119.933 115.700 0.024 0.000 2.603 155 S HA 0.342 4.812 4.470 0.001 0.000 0.268 155 S C -2.144 172.475 174.600 0.032 0.000 1.317 155 S CA -1.213 57.001 58.200 0.023 0.000 1.012 155 S CB 0.756 63.967 63.200 0.017 0.000 0.926 155 S HN 0.586 nan 8.310 nan 0.000 0.539 156 P HA -0.019 nan 4.420 nan 0.000 0.220 156 P C 1.569 178.886 177.300 0.029 0.000 1.148 156 P CA 0.516 63.634 63.100 0.029 0.000 0.803 156 P CB 0.052 31.765 31.700 0.022 0.000 0.782 157 L N -0.224 121.013 121.223 0.024 0.000 2.005 157 L HA -0.194 4.146 4.340 0.001 0.000 0.207 157 L C 2.401 179.290 176.870 0.030 0.000 1.072 157 L CA 1.847 56.701 54.840 0.023 0.000 0.744 157 L CB -0.560 41.509 42.059 0.018 0.000 0.895 157 L HN 0.004 nan 8.230 nan 0.000 0.433 158 E N -0.095 120.124 120.200 0.032 0.000 2.118 158 E HA -0.321 4.029 4.350 0.001 0.000 0.195 158 E C 2.286 178.924 176.600 0.065 0.000 0.992 158 E CA 1.312 57.737 56.400 0.041 0.000 0.804 158 E CB -0.020 29.699 29.700 0.033 0.000 0.741 158 E HN 0.320 nan 8.360 nan 0.000 0.458 159 R N 0.397 120.938 120.500 0.069 0.000 2.096 159 R HA -0.128 4.213 4.340 0.001 0.000 0.235 159 R C 2.584 178.922 176.300 0.064 0.000 1.127 159 R CA 1.252 57.405 56.100 0.089 0.000 0.968 159 R CB -0.110 30.239 30.300 0.082 0.000 0.861 159 R HN 0.018 nan 8.270 nan 0.000 0.440 160 R N 0.812 121.338 120.500 0.044 0.000 2.090 160 R HA -0.059 4.281 4.340 0.001 0.000 0.228 160 R C 2.195 178.517 176.300 0.037 0.000 1.110 160 R CA 1.075 57.193 56.100 0.031 0.000 0.973 160 R CB -0.323 29.990 30.300 0.022 0.000 0.869 160 R HN 0.309 nan 8.270 nan 0.000 0.440 161 L N 0.862 122.111 121.223 0.044 0.000 2.079 161 L HA -0.201 4.139 4.340 0.001 0.000 0.210 161 L C 2.457 179.368 176.870 0.068 0.000 1.081 161 L CA 1.106 55.974 54.840 0.047 0.000 0.752 161 L CB -0.420 41.665 42.059 0.043 0.000 0.896 161 L HN 0.191 nan 8.230 nan 0.000 0.433 162 L N -0.716 120.565 121.223 0.097 0.000 2.083 162 L HA -0.221 4.120 4.340 0.001 0.000 0.209 162 L C 2.501 179.427 176.870 0.093 0.000 1.083 162 L CA 0.813 55.741 54.840 0.148 0.000 0.752 162 L CB -0.507 41.684 42.059 0.221 0.000 0.899 162 L HN 0.247 nan 8.230 nan 0.000 0.433 163 I N -0.057 120.541 120.570 0.047 0.000 2.252 163 I HA -0.212 3.959 4.170 0.001 0.000 0.245 163 I C 2.104 178.233 176.117 0.021 0.000 1.102 163 I CA 1.250 62.557 61.300 0.012 0.000 1.385 163 I CB -1.292 36.705 38.000 -0.005 0.000 1.064 163 I HN 0.221 nan 8.210 nan 0.000 0.414 164 D N 1.476 121.893 120.400 0.028 0.000 2.116 164 D HA -0.196 4.445 4.640 0.001 0.000 0.193 164 D C 1.773 178.091 176.300 0.031 0.000 0.998 164 D CA 1.456 55.470 54.000 0.024 0.000 0.836 164 D CB -0.305 40.510 40.800 0.024 0.000 0.951 164 D HN 0.298 nan 8.370 nan 0.000 0.449 165 D N 0.079 120.508 120.400 0.049 0.000 2.097 165 D HA -0.089 4.551 4.640 0.001 0.000 0.195 165 D C 2.310 178.647 176.300 0.061 0.000 0.989 165 D CA 0.423 54.457 54.000 0.057 0.000 0.827 165 D CB -0.380 40.468 40.800 0.080 0.000 0.966 165 D HN 0.256 nan 8.370 nan 0.000 0.456 166 I N 1.196 121.810 120.570 0.072 0.000 2.208 166 I HA -0.212 3.959 4.170 0.001 0.000 0.245 166 I C 1.615 177.744 176.117 0.021 0.000 1.097 166 I CA 0.490 61.823 61.300 0.055 0.000 1.363 166 I CB -0.284 37.721 38.000 0.008 0.000 1.051 166 I HN -0.011 nan 8.210 nan 0.000 0.413 167 S N 0.000 115.707 115.700 0.011 0.000 2.498 167 S HA 0.000 4.470 4.470 0.001 0.000 0.327 167 S CA 0.000 58.201 58.200 0.002 0.000 1.107 167 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517