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 2p9k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MILLEVNNRI IEETLALKFE NAAAGNKPEA VEVTFADFDG VLYHISNPNG DATA SEQUENCE DKTKVMVSIS LKFYKELQAH GADELLKRVY GSYLVNPESG YNVSLLYDLE DATA SEQUENCE NLPASKDSIV HQAGMLKRNC FASVFEKYFQ FQEEGKEGEN RAVIHYRDDE DATA SEQUENCE TMYVESKKDR VTVVFSTVFK DDDDVVIGKV FMQEFKEGRR ASHTAPQVLF DATA SEQUENCE SHREPPXXXX XTDAAVGDNI GYITFVLFPR HTNASARDNT INLIHTFRDY DATA SEQUENCE LHYHIKCSKA YIHTRMRAKT SDFLKVLNRA RP 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 0.000 176.468 176.300 0.280 0.000 1.140 1 M CA 0.000 55.400 55.300 0.166 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 I N 2.973 123.717 120.570 0.289 0.000 2.681 2 I HA 0.146 4.316 4.170 0.000 0.000 0.247 2 I C 0.417 176.904 176.117 0.616 0.000 1.091 2 I CA 0.150 61.726 61.300 0.460 0.000 1.442 2 I CB 0.122 38.306 38.000 0.307 0.000 1.219 2 I HN 0.530 nan 8.210 nan 0.000 0.451 3 L N 2.556 124.020 121.223 0.402 0.000 2.397 3 L HA 0.225 4.565 4.340 0.000 0.000 0.271 3 L C -0.345 176.622 176.870 0.161 0.000 1.148 3 L CA -0.233 54.804 54.840 0.327 0.000 0.825 3 L CB 0.784 42.916 42.059 0.121 0.000 1.117 3 L HN 0.137 nan 8.230 nan 0.000 0.456 4 L N 2.746 124.014 121.223 0.075 0.000 2.326 4 L HA 0.220 4.560 4.340 0.000 0.000 0.278 4 L C 0.538 177.381 176.870 -0.046 0.000 1.092 4 L CA -0.391 54.385 54.840 -0.108 0.000 0.810 4 L CB 0.840 42.741 42.059 -0.263 0.000 1.153 4 L HN 0.614 nan 8.230 nan 0.000 0.439 5 E N 1.364 121.555 120.200 -0.014 0.000 2.422 5 E HA -0.010 4.340 4.350 0.000 0.000 0.260 5 E C 0.488 177.115 176.600 0.044 0.000 1.108 5 E CA -0.260 56.154 56.400 0.024 0.000 0.943 5 E CB 1.179 30.898 29.700 0.031 0.000 0.961 5 E HN 0.387 nan 8.360 nan 0.000 0.443 6 V N 0.861 120.813 119.914 0.063 0.000 2.949 6 V HA -0.064 4.056 4.120 0.000 0.000 0.245 6 V C 0.598 176.761 176.094 0.116 0.000 1.086 6 V CA 0.460 62.827 62.300 0.112 0.000 1.097 6 V CB -0.411 31.500 31.823 0.145 0.000 0.762 6 V HN 0.640 nan 8.190 nan 0.000 0.470 7 N N 1.374 120.105 118.700 0.051 0.000 2.508 7 N HA 0.059 4.799 4.740 0.000 0.000 0.285 7 N C -0.573 174.938 175.510 0.002 0.000 1.144 7 N CA -0.337 52.714 53.050 0.002 0.000 0.978 7 N CB 0.767 39.197 38.487 -0.096 0.000 1.180 7 N HN 0.168 nan 8.380 nan 0.000 0.484 8 N N 1.151 119.839 118.700 -0.021 0.000 2.408 8 N HA 0.084 4.824 4.740 0.000 0.000 0.257 8 N C 0.597 176.029 175.510 -0.130 0.000 1.064 8 N CA -0.163 52.850 53.050 -0.062 0.000 0.952 8 N CB 0.768 39.194 38.487 -0.102 0.000 1.093 8 N HN 0.498 nan 8.380 nan 0.000 0.490 9 R N 3.151 123.575 120.500 -0.127 0.000 2.092 9 R HA -0.012 4.328 4.340 0.000 0.000 0.231 9 R C 1.855 178.011 176.300 -0.240 0.000 1.119 9 R CA 1.147 57.156 56.100 -0.153 0.000 0.970 9 R CB 0.071 30.301 30.300 -0.117 0.000 0.864 9 R HN 0.634 nan 8.270 nan 0.000 0.440 10 I N 0.657 121.024 120.570 -0.339 0.000 2.179 10 I HA -0.311 3.859 4.170 0.000 0.000 0.242 10 I C 2.267 178.058 176.117 -0.543 0.000 1.088 10 I CA 1.406 62.374 61.300 -0.553 0.000 1.357 10 I CB -0.265 37.134 38.000 -1.002 0.000 1.051 10 I HN 0.142 nan 8.210 nan 0.000 0.409 11 I N 0.651 120.952 120.570 -0.449 0.000 2.091 11 I HA -0.336 3.834 4.170 0.000 0.000 0.239 11 I C 2.548 178.489 176.117 -0.293 0.000 1.061 11 I CA 1.753 62.871 61.300 -0.303 0.000 1.317 11 I CB -0.525 37.342 38.000 -0.222 0.000 1.031 11 I HN 0.281 nan 8.210 nan 0.000 0.401 12 E N 0.552 120.601 120.200 -0.252 0.000 2.058 12 E HA -0.265 4.085 4.350 0.000 0.000 0.194 12 E C 2.093 178.536 176.600 -0.262 0.000 0.997 12 E CA 1.483 57.741 56.400 -0.238 0.000 0.801 12 E CB -0.169 29.436 29.700 -0.159 0.000 0.746 12 E HN 0.556 nan 8.360 nan 0.000 0.450 13 E N 0.024 120.080 120.200 -0.241 0.000 2.150 13 E HA -0.109 4.241 4.350 0.000 0.000 0.193 13 E C 2.120 178.568 176.600 -0.253 0.000 0.985 13 E CA 1.190 57.457 56.400 -0.221 0.000 0.814 13 E CB -0.008 29.578 29.700 -0.189 0.000 0.752 13 E HN 0.182 nan 8.360 nan 0.000 0.466 14 T N 1.591 115.970 114.554 -0.291 0.000 2.777 14 T HA -0.090 4.260 4.350 0.000 0.000 0.266 14 T C 1.965 176.462 174.700 -0.337 0.000 1.040 14 T CA 0.723 62.658 62.100 -0.276 0.000 1.141 14 T CB -0.092 68.613 68.868 -0.272 0.000 0.868 14 T HN 0.082 nan 8.240 nan 0.000 0.444 15 L N 0.555 121.497 121.223 -0.467 0.000 2.072 15 L HA -0.014 4.326 4.340 0.000 0.000 0.205 15 L C 3.058 179.365 176.870 -0.938 0.000 1.079 15 L CA 1.035 55.380 54.840 -0.825 0.000 0.752 15 L CB -0.670 40.783 42.059 -1.010 0.000 0.906 15 L HN 0.242 nan 8.230 nan 0.000 0.436 16 A N 0.243 122.720 122.820 -0.572 0.000 1.865 16 A HA -0.265 4.056 4.320 0.000 0.000 0.217 16 A C 2.191 179.650 177.584 -0.208 0.000 1.191 16 A CA 1.911 53.743 52.037 -0.342 0.000 0.623 16 A CB -0.854 18.025 19.000 -0.201 0.000 0.826 16 A HN 0.327 nan 8.150 nan 0.000 0.444 17 L N -0.443 120.666 121.223 -0.189 0.000 2.042 17 L HA -0.178 4.162 4.340 0.000 0.000 0.210 17 L C 2.145 178.969 176.870 -0.077 0.000 1.076 17 L CA 2.228 57.001 54.840 -0.111 0.000 0.749 17 L CB -0.525 41.468 42.059 -0.111 0.000 0.893 17 L HN 0.194 nan 8.230 nan 0.000 0.432 18 K N -0.731 119.595 120.400 -0.124 0.000 2.026 18 K HA -0.116 4.204 4.320 0.000 0.000 0.208 18 K C 2.145 178.840 176.600 0.157 0.000 1.048 18 K CA 1.370 57.645 56.287 -0.019 0.000 0.929 18 K CB -0.645 31.822 32.500 -0.055 0.000 0.713 18 K HN 0.274 nan 8.250 nan 0.000 0.439 19 F N 1.720 121.632 119.950 -0.064 0.000 2.134 19 F HA -0.121 4.406 4.527 0.000 0.000 0.299 19 F C 2.506 178.286 175.800 -0.033 0.000 1.097 19 F CA 0.746 58.717 58.000 -0.049 0.000 1.264 19 F CB -1.147 37.811 39.000 -0.071 0.000 1.001 19 F HN 0.269 nan 8.300 nan 0.000 0.479 20 E N 0.334 120.627 120.200 0.157 0.000 2.070 20 E HA -0.249 4.101 4.350 0.000 0.000 0.197 20 E C 2.022 178.656 176.600 0.057 0.000 1.004 20 E CA 1.579 58.024 56.400 0.076 0.000 0.805 20 E CB -0.116 29.600 29.700 0.027 0.000 0.744 20 E HN 0.272 nan 8.360 nan 0.000 0.451 21 N N -0.041 118.690 118.700 0.051 0.000 2.270 21 N HA -0.103 4.637 4.740 0.000 0.000 0.181 21 N C 1.619 177.156 175.510 0.044 0.000 1.016 21 N CA 1.022 54.094 53.050 0.037 0.000 0.870 21 N CB -0.160 38.342 38.487 0.025 0.000 0.979 21 N HN 0.241 nan 8.380 nan 0.000 0.431 22 A N 1.299 124.160 122.820 0.069 0.000 1.855 22 A HA 0.019 4.339 4.320 0.000 0.000 0.215 22 A C 2.391 179.993 177.584 0.030 0.000 1.191 22 A CA 1.843 53.911 52.037 0.053 0.000 0.613 22 A CB -0.881 18.160 19.000 0.068 0.000 0.829 22 A HN 0.285 nan 8.150 nan 0.000 0.442 23 A N -0.267 122.572 122.820 0.031 0.000 1.978 23 A HA 0.120 4.440 4.320 0.000 0.000 0.220 23 A C 2.368 179.961 177.584 0.014 0.000 1.170 23 A CA 2.117 54.163 52.037 0.015 0.000 0.636 23 A CB -0.838 18.174 19.000 0.020 0.000 0.810 23 A HN 1.120 nan 8.150 nan 0.000 0.448 24 A N -2.240 120.592 122.820 0.019 0.000 2.119 24 A HA 0.381 4.701 4.320 0.000 0.000 0.216 24 A C 1.945 179.535 177.584 0.011 0.000 1.152 24 A CA 1.382 53.427 52.037 0.013 0.000 0.708 24 A CB -0.742 18.267 19.000 0.013 0.000 0.805 24 A HN 1.904 nan 8.150 nan 0.000 0.460 25 G N -1.050 107.758 108.800 0.013 0.000 2.176 25 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 25 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 25 G C -0.030 174.876 174.900 0.011 0.000 0.986 25 G CA 0.066 45.172 45.100 0.010 0.000 0.643 25 G HN 0.487 nan 8.290 nan 0.000 0.522 26 N N 0.679 119.386 118.700 0.012 0.000 2.399 26 N HA 0.355 5.095 4.740 0.000 0.000 0.250 26 N C 0.384 175.902 175.510 0.013 0.000 1.272 26 N CA 0.039 53.096 53.050 0.011 0.000 0.928 26 N CB 0.441 38.934 38.487 0.010 0.000 1.158 26 N HN 0.074 nan 8.380 nan 0.000 0.463 27 K N 1.926 122.332 120.400 0.010 0.000 2.298 27 K HA 0.273 4.593 4.320 0.000 0.000 0.280 27 K C -1.971 174.637 176.600 0.013 0.000 1.032 27 K CA -1.351 54.942 56.287 0.012 0.000 0.958 27 K CB 0.061 32.566 32.500 0.008 0.000 0.978 27 K HN 0.459 nan 8.250 nan 0.000 0.472 28 P HA 0.068 nan 4.420 nan 0.000 0.268 28 P C -0.380 176.927 177.300 0.012 0.000 1.205 28 P CA -0.004 63.108 63.100 0.020 0.000 0.771 28 P CB 0.849 32.565 31.700 0.028 0.000 0.858 29 E N 0.834 121.039 120.200 0.007 0.000 2.283 29 E HA 0.449 4.799 4.350 0.000 0.000 0.271 29 E C 0.043 176.643 176.600 -0.000 0.000 1.031 29 E CA -0.760 55.641 56.400 0.001 0.000 0.868 29 E CB 1.632 31.329 29.700 -0.006 0.000 1.094 29 E HN 0.523 nan 8.360 nan 0.000 0.401 30 A N 1.490 124.309 122.820 -0.001 0.000 2.407 30 A HA 0.334 4.654 4.320 0.000 0.000 0.248 30 A C -0.293 177.285 177.584 -0.008 0.000 1.082 30 A CA -0.316 51.720 52.037 -0.001 0.000 0.785 30 A CB 0.665 19.666 19.000 0.002 0.000 1.020 30 A HN 0.283 nan 8.150 nan 0.000 0.489 31 V N 1.536 121.442 119.914 -0.014 0.000 2.638 31 V HA 0.733 4.853 4.120 0.000 0.000 0.306 31 V C -1.274 174.805 176.094 -0.025 0.000 1.052 31 V CA -0.369 61.917 62.300 -0.024 0.000 0.885 31 V CB 1.951 33.751 31.823 -0.039 0.000 0.999 31 V HN 1.096 nan 8.190 nan 0.000 0.424 32 E N 4.665 124.862 120.200 -0.005 0.000 2.378 32 E HA 0.652 5.002 4.350 0.000 0.000 0.282 32 E C -2.084 174.558 176.600 0.070 0.000 0.910 32 E CA -0.269 56.146 56.400 0.025 0.000 0.816 32 E CB 1.880 31.613 29.700 0.055 0.000 1.359 32 E HN 0.558 nan 8.360 nan 0.000 0.397 33 V N 2.989 122.972 119.914 0.116 0.000 2.760 33 V HA 0.662 4.782 4.120 0.000 0.000 0.309 33 V C -0.440 175.893 176.094 0.397 0.000 1.077 33 V CA -0.832 61.597 62.300 0.216 0.000 0.910 33 V CB 2.264 34.187 31.823 0.167 0.000 1.008 33 V HN 0.709 nan 8.190 nan 0.000 0.424 34 T N 5.456 120.237 114.554 0.378 0.000 2.824 34 T HA 0.886 5.236 4.350 0.000 0.000 0.282 34 T C -0.755 174.197 174.700 0.419 0.000 0.993 34 T CA -0.297 61.990 62.100 0.312 0.000 0.967 34 T CB 1.071 70.040 68.868 0.168 0.000 0.960 34 T HN 0.701 nan 8.240 nan 0.000 0.441 35 F N -0.064 119.970 119.950 0.141 0.000 2.817 35 F HA 0.898 5.426 4.527 0.000 0.000 0.317 35 F C -0.831 175.091 175.800 0.203 0.000 1.168 35 F CA -1.664 56.410 58.000 0.125 0.000 0.911 35 F CB 0.586 39.629 39.000 0.072 0.000 1.337 35 F HN 0.702 nan 8.300 nan 0.000 0.464 36 A N -0.089 122.911 122.820 0.300 0.000 2.443 36 A HA 0.837 5.157 4.320 0.000 0.000 0.278 36 A C -1.808 175.896 177.584 0.199 0.000 1.252 36 A CA -0.450 51.669 52.037 0.136 0.000 0.816 36 A CB 1.668 20.690 19.000 0.037 0.000 1.369 36 A HN 0.852 nan 8.150 nan 0.000 0.446 37 D N -1.776 118.625 120.400 0.002 0.000 2.615 37 D HA 0.515 5.155 4.640 0.000 0.000 0.267 37 D C -1.027 175.199 176.300 -0.122 0.000 1.236 37 D CA -0.283 53.665 54.000 -0.087 0.000 0.839 37 D CB 1.198 42.064 40.800 0.109 0.000 1.380 37 D HN 0.267 nan 8.370 nan 0.000 0.433 38 F N 0.886 120.893 119.950 0.095 0.000 2.586 38 F HA 0.075 4.602 4.527 0.000 0.000 0.335 38 F C 1.414 177.285 175.800 0.118 0.000 1.210 38 F CA 0.261 58.298 58.000 0.062 0.000 1.359 38 F CB 0.231 39.233 39.000 0.004 0.000 1.142 38 F HN 0.249 nan 8.300 nan 0.000 0.606 39 D N 0.178 120.775 120.400 0.327 0.000 2.907 39 D HA -0.158 4.482 4.640 0.000 0.000 0.226 39 D C 1.000 177.485 176.300 0.309 0.000 1.141 39 D CA 1.114 55.320 54.000 0.343 0.000 0.779 39 D CB -1.727 39.363 40.800 0.483 0.000 1.095 39 D HN 1.121 nan 8.370 nan 0.000 0.430 40 G N -1.260 107.647 108.800 0.179 0.000 2.179 40 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 40 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 40 G C 0.449 175.373 174.900 0.040 0.000 1.010 40 G CA 0.382 45.545 45.100 0.105 0.000 0.736 40 G HN 0.630 nan 8.290 nan 0.000 0.513 41 V N 0.480 120.404 119.914 0.016 0.000 2.614 41 V HA 0.601 4.721 4.120 0.000 0.000 0.291 41 V C 0.504 176.428 176.094 -0.284 0.000 1.049 41 V CA -0.185 62.017 62.300 -0.163 0.000 1.038 41 V CB 1.592 33.292 31.823 -0.206 0.000 0.980 41 V HN 0.487 nan 8.190 nan 0.000 0.481 42 L N 6.115 127.129 121.223 -0.349 0.000 2.365 42 L HA 0.637 4.977 4.340 0.000 0.000 0.273 42 L C -1.121 175.552 176.870 -0.328 0.000 1.000 42 L CA -0.133 54.544 54.840 -0.271 0.000 0.819 42 L CB 1.688 43.663 42.059 -0.140 0.000 1.284 42 L HN 0.552 nan 8.230 nan 0.000 0.418 43 Y N 2.936 123.036 120.300 -0.334 0.000 2.587 43 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 43 Y C -0.440 175.184 175.900 -0.460 0.000 1.065 43 Y CA -0.603 57.164 58.100 -0.555 0.000 1.126 43 Y CB 1.786 39.438 38.460 -1.345 0.000 1.279 43 Y HN 0.570 nan 8.280 nan 0.000 0.489 44 H N 2.315 121.166 119.070 -0.364 0.000 3.096 44 H HA 0.480 5.036 4.556 0.000 0.000 0.335 44 H C -1.827 173.397 175.328 -0.174 0.000 0.990 44 H CA -0.497 55.374 56.048 -0.294 0.000 1.393 44 H CB 1.066 30.516 29.762 -0.520 0.000 1.742 44 H HN 0.612 nan 8.280 nan 0.000 0.501 45 I N 4.610 125.074 120.570 -0.177 0.000 2.404 45 I HA 0.284 4.454 4.170 0.000 0.000 0.293 45 I C -0.246 175.659 176.117 -0.353 0.000 0.992 45 I CA -0.282 60.912 61.300 -0.177 0.000 1.149 45 I CB 1.693 39.718 38.000 0.042 0.000 1.315 45 I HN 0.620 nan 8.210 nan 0.000 0.446 46 S N 3.710 119.208 115.700 -0.336 0.000 2.661 46 S HA 0.409 4.879 4.470 0.000 0.000 0.268 46 S C -1.281 173.240 174.600 -0.132 0.000 1.162 46 S CA -1.175 56.867 58.200 -0.263 0.000 0.817 46 S CB 1.436 64.385 63.200 -0.418 0.000 1.141 46 S HN 0.583 nan 8.310 nan 0.000 0.477 47 N N 2.580 121.235 118.700 -0.075 0.000 2.485 47 N HA 0.415 5.156 4.740 0.000 0.000 0.243 47 N C -2.758 172.737 175.510 -0.024 0.000 0.987 47 N CA -1.519 51.513 53.050 -0.031 0.000 0.940 47 N CB 1.116 39.596 38.487 -0.010 0.000 1.122 47 N HN 0.474 nan 8.380 nan 0.000 0.509 48 P HA 0.036 nan 4.420 nan 0.000 0.267 48 P C -0.472 176.828 177.300 -0.000 0.000 1.205 48 P CA 0.247 63.339 63.100 -0.012 0.000 0.765 48 P CB 0.535 32.225 31.700 -0.016 0.000 0.828 49 N N 2.432 121.136 118.700 0.006 0.000 2.741 49 N HA -0.192 4.548 4.740 0.000 0.000 0.251 49 N C 1.002 176.517 175.510 0.008 0.000 1.112 49 N CA 1.771 54.826 53.050 0.008 0.000 0.750 49 N CB -1.802 36.688 38.487 0.006 0.000 1.119 49 N HN 0.849 nan 8.380 nan 0.000 0.561 50 G N -0.431 108.374 108.800 0.008 0.000 2.166 50 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 50 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 50 G C -0.287 174.618 174.900 0.008 0.000 0.986 50 G CA 0.415 45.520 45.100 0.008 0.000 0.683 50 G HN 0.682 nan 8.290 nan 0.000 0.527 51 D N 0.345 120.749 120.400 0.007 0.000 2.374 51 D HA 0.334 4.974 4.640 0.000 0.000 0.240 51 D C 1.497 177.805 176.300 0.014 0.000 1.229 51 D CA -0.360 53.646 54.000 0.010 0.000 0.895 51 D CB 0.276 41.083 40.800 0.010 0.000 1.046 51 D HN 0.342 nan 8.370 nan 0.000 0.498 52 K N 1.274 121.683 120.400 0.015 0.000 2.515 52 K HA -0.074 4.246 4.320 0.000 0.000 0.196 52 K C 1.590 178.209 176.600 0.031 0.000 1.038 52 K CA 1.100 57.398 56.287 0.019 0.000 0.967 52 K CB 0.094 32.602 32.500 0.015 0.000 0.780 52 K HN 0.492 nan 8.250 nan 0.000 0.483 53 T N -1.962 112.611 114.554 0.032 0.000 3.100 53 T HA 0.092 4.442 4.350 0.000 0.000 0.253 53 T C 0.367 175.103 174.700 0.061 0.000 1.118 53 T CA 0.080 62.206 62.100 0.043 0.000 1.058 53 T CB 0.144 69.031 68.868 0.032 0.000 0.953 53 T HN -0.192 nan 8.240 nan 0.000 0.515 54 K N 1.279 121.712 120.400 0.055 0.000 2.323 54 K HA 0.686 5.006 4.320 0.000 0.000 0.259 54 K C -1.376 175.267 176.600 0.072 0.000 0.947 54 K CA -0.724 55.603 56.287 0.068 0.000 0.819 54 K CB 2.356 34.879 32.500 0.038 0.000 1.109 54 K HN 0.010 nan 8.250 nan 0.000 0.429 55 V N 3.928 123.917 119.914 0.126 0.000 2.444 55 V HA 0.481 4.601 4.120 0.000 0.000 0.294 55 V C -0.507 175.668 176.094 0.135 0.000 1.022 55 V CA -0.815 61.554 62.300 0.115 0.000 0.850 55 V CB 1.500 33.410 31.823 0.146 0.000 0.992 55 V HN 0.777 nan 8.190 nan 0.000 0.426 56 M N 5.620 125.235 119.600 0.025 0.000 2.436 56 M HA 0.763 5.243 4.480 0.000 0.000 0.331 56 M C -1.733 174.536 176.300 -0.051 0.000 1.135 56 M CA -0.483 54.806 55.300 -0.019 0.000 0.987 56 M CB 1.913 34.463 32.600 -0.084 0.000 1.687 56 M HN 0.426 nan 8.290 nan 0.000 0.445 57 V N 3.648 123.546 119.914 -0.026 0.000 2.443 57 V HA 0.501 4.621 4.120 0.000 0.000 0.293 57 V C -0.697 175.338 176.094 -0.098 0.000 1.021 57 V CA -0.524 61.755 62.300 -0.035 0.000 0.848 57 V CB 1.568 33.429 31.823 0.063 0.000 0.998 57 V HN 0.963 nan 8.190 nan 0.000 0.424 58 S N 5.198 120.791 115.700 -0.178 0.000 2.532 58 S HA 0.771 5.241 4.470 0.000 0.000 0.301 58 S C -0.587 173.952 174.600 -0.101 0.000 1.083 58 S CA -0.541 57.519 58.200 -0.233 0.000 1.025 58 S CB 2.290 65.159 63.200 -0.551 0.000 1.056 58 S HN 0.703 nan 8.310 nan 0.000 0.494 59 I N 1.593 122.165 120.570 0.005 0.000 2.608 59 I HA 0.621 4.791 4.170 0.000 0.000 0.295 59 I C -0.949 175.190 176.117 0.035 0.000 1.049 59 I CA -0.314 60.990 61.300 0.007 0.000 1.063 59 I CB 1.968 39.950 38.000 -0.030 0.000 1.248 59 I HN 0.641 nan 8.210 nan 0.000 0.424 60 S N 7.594 123.263 115.700 -0.051 0.000 2.552 60 S HA 0.743 5.213 4.470 0.000 0.000 0.314 60 S C -1.360 173.072 174.600 -0.281 0.000 1.099 60 S CA -0.532 57.554 58.200 -0.190 0.000 1.070 60 S CB 0.888 63.875 63.200 -0.355 0.000 0.998 60 S HN 0.442 nan 8.310 nan 0.000 0.474 61 L N 5.627 126.648 121.223 -0.336 0.000 2.372 61 L HA 0.554 4.894 4.340 0.000 0.000 0.274 61 L C 0.999 177.604 176.870 -0.440 0.000 0.988 61 L CA -0.361 54.167 54.840 -0.519 0.000 0.833 61 L CB 1.558 43.083 42.059 -0.890 0.000 1.236 61 L HN 0.638 nan 8.230 nan 0.000 0.410 62 K N 2.129 122.373 120.400 -0.260 0.000 2.286 62 K HA -0.139 4.181 4.320 0.000 0.000 0.203 62 K C 0.863 177.451 176.600 -0.020 0.000 1.045 62 K CA 1.749 57.984 56.287 -0.087 0.000 0.935 62 K CB -0.208 32.312 32.500 0.032 0.000 0.737 62 K HN 0.664 nan 8.250 nan 0.000 0.460 63 F N -2.761 117.202 119.950 0.021 0.000 2.668 63 F HA 0.220 4.747 4.527 0.000 0.000 0.297 63 F C 1.355 177.145 175.800 -0.016 0.000 1.124 63 F CA -1.039 56.965 58.000 0.008 0.000 1.353 63 F CB -0.607 38.401 39.000 0.013 0.000 0.992 63 F HN -0.149 nan 8.300 nan 0.000 0.524 64 Y N 1.990 122.097 120.300 -0.323 0.000 2.165 64 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 64 Y C 2.175 178.019 175.900 -0.093 0.000 1.155 64 Y CA 1.745 59.700 58.100 -0.242 0.000 1.164 64 Y CB -0.097 38.220 38.460 -0.239 0.000 0.978 64 Y HN -0.080 nan 8.280 nan 0.000 0.513 65 K N 0.788 121.132 120.400 -0.092 0.000 2.113 65 K HA -0.215 4.105 4.320 0.000 0.000 0.208 65 K C 1.825 178.321 176.600 -0.173 0.000 1.047 65 K CA 1.981 58.190 56.287 -0.130 0.000 0.928 65 K CB -0.414 32.069 32.500 -0.027 0.000 0.716 65 K HN 0.617 nan 8.250 nan 0.000 0.446 66 E N 0.442 120.592 120.200 -0.083 0.000 2.106 66 E HA -0.090 4.260 4.350 0.000 0.000 0.192 66 E C 2.159 178.722 176.600 -0.062 0.000 0.984 66 E CA 0.688 57.075 56.400 -0.023 0.000 0.806 66 E CB -0.127 29.626 29.700 0.088 0.000 0.750 66 E HN 0.210 nan 8.360 nan 0.000 0.458 67 L N 0.816 121.921 121.223 -0.196 0.000 2.109 67 L HA -0.168 4.172 4.340 0.000 0.000 0.207 67 L C 2.786 179.455 176.870 -0.336 0.000 1.086 67 L CA 1.023 55.711 54.840 -0.253 0.000 0.760 67 L CB -0.393 41.450 42.059 -0.359 0.000 0.910 67 L HN 0.160 nan 8.230 nan 0.000 0.437 68 Q N 0.583 120.038 119.800 -0.574 0.000 2.124 68 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 68 Q C 2.212 178.061 176.000 -0.253 0.000 0.977 68 Q CA 1.636 57.173 55.803 -0.443 0.000 0.850 68 Q CB -0.061 28.401 28.738 -0.460 0.000 0.901 68 Q HN 0.508 nan 8.270 nan 0.000 0.429 69 A N -0.264 122.387 122.820 -0.282 0.000 2.172 69 A HA -0.131 4.189 4.320 0.000 0.000 0.216 69 A C 0.606 177.882 177.584 -0.513 0.000 1.154 69 A CA 0.897 52.714 52.037 -0.366 0.000 0.701 69 A CB -0.225 18.520 19.000 -0.426 0.000 0.789 69 A HN 0.462 nan 8.150 nan 0.000 0.465 70 H N -1.696 117.315 119.070 -0.097 0.000 2.505 70 H HA 0.347 4.903 4.556 0.000 0.000 0.260 70 H C 1.306 176.579 175.328 -0.091 0.000 1.168 70 H CA 0.323 56.329 56.048 -0.069 0.000 0.945 70 H CB -0.004 29.723 29.762 -0.058 0.000 1.800 70 H HN 0.540 nan 8.280 nan 0.000 0.586 71 G N 0.649 109.436 108.800 -0.022 0.000 2.175 71 G HA2 -0.377 3.583 3.960 0.000 0.000 0.244 71 G HA3 -0.377 3.583 3.960 0.000 0.000 0.244 71 G C 1.526 176.420 174.900 -0.011 0.000 0.982 71 G CA 0.478 45.567 45.100 -0.018 0.000 0.641 71 G HN 0.558 nan 8.290 nan 0.000 0.527 72 A N 0.844 123.637 122.820 -0.044 0.000 1.869 72 A HA -0.136 4.184 4.320 0.000 0.000 0.218 72 A C 2.059 179.694 177.584 0.084 0.000 1.203 72 A CA 2.573 54.605 52.037 -0.008 0.000 0.638 72 A CB -0.595 18.310 19.000 -0.158 0.000 0.831 72 A HN 0.463 nan 8.150 nan 0.000 0.450 73 D N -0.481 119.969 120.400 0.083 0.000 2.123 73 D HA -0.137 4.503 4.640 0.000 0.000 0.196 73 D C 1.907 178.261 176.300 0.090 0.000 0.992 73 D CA 1.735 55.807 54.000 0.120 0.000 0.833 73 D CB -0.460 40.397 40.800 0.096 0.000 0.954 73 D HN 0.575 nan 8.370 nan 0.000 0.455 74 E N 0.697 120.931 120.200 0.058 0.000 2.077 74 E HA -0.090 4.260 4.350 0.000 0.000 0.193 74 E C 2.177 178.814 176.600 0.062 0.000 0.989 74 E CA 0.174 56.604 56.400 0.050 0.000 0.800 74 E CB -0.372 29.346 29.700 0.029 0.000 0.746 74 E HN 0.246 nan 8.360 nan 0.000 0.452 75 L N 0.117 121.379 121.223 0.066 0.000 2.027 75 L HA -0.128 4.212 4.340 0.000 0.000 0.206 75 L C 1.996 178.933 176.870 0.111 0.000 1.074 75 L CA 1.087 55.970 54.840 0.072 0.000 0.745 75 L CB -0.100 41.999 42.059 0.067 0.000 0.898 75 L HN 0.162 nan 8.230 nan 0.000 0.433 76 L N -0.102 121.221 121.223 0.167 0.000 2.127 76 L HA -0.245 4.095 4.340 0.000 0.000 0.211 76 L C 2.583 179.617 176.870 0.274 0.000 1.089 76 L CA 1.077 56.087 54.840 0.283 0.000 0.757 76 L CB -0.532 41.690 42.059 0.272 0.000 0.899 76 L HN 0.237 nan 8.230 nan 0.000 0.434 77 K N 0.602 121.101 120.400 0.165 0.000 2.062 77 K HA -0.116 4.204 4.320 0.000 0.000 0.205 77 K C 2.163 178.824 176.600 0.101 0.000 1.051 77 K CA 1.322 57.688 56.287 0.131 0.000 0.941 77 K CB -0.066 32.485 32.500 0.085 0.000 0.719 77 K HN 0.050 nan 8.250 nan 0.000 0.440 78 R N -0.495 120.048 120.500 0.072 0.000 2.091 78 R HA -0.093 4.247 4.340 0.000 0.000 0.238 78 R C 2.157 178.463 176.300 0.010 0.000 1.136 78 R CA 1.623 57.746 56.100 0.039 0.000 0.959 78 R CB -0.415 29.903 30.300 0.030 0.000 0.856 78 R HN 0.020 nan 8.270 nan 0.000 0.437 79 V N -0.721 119.173 119.914 -0.034 0.000 2.323 79 V HA -0.198 3.922 4.120 0.000 0.000 0.244 79 V C 1.528 177.461 176.094 -0.269 0.000 1.041 79 V CA 1.600 63.770 62.300 -0.217 0.000 1.025 79 V CB -0.408 31.148 31.823 -0.446 0.000 0.656 79 V HN 0.300 nan 8.190 nan 0.000 0.451 80 Y N 0.372 120.754 120.300 0.137 0.000 2.500 80 Y HA 0.396 4.946 4.550 0.000 0.000 0.270 80 Y C 1.991 178.009 175.900 0.197 0.000 1.134 80 Y CA 0.396 58.618 58.100 0.202 0.000 1.293 80 Y CB -0.483 38.074 38.460 0.161 0.000 1.063 80 Y HN 0.329 nan 8.280 nan 0.000 0.534 81 G N 1.160 110.080 108.800 0.199 0.000 2.698 81 G HA2 -0.481 3.479 3.960 0.000 0.000 0.337 81 G HA3 -0.481 3.479 3.960 0.000 0.000 0.337 81 G C 1.519 176.436 174.900 0.028 0.000 1.286 81 G CA 1.580 46.731 45.100 0.085 0.000 1.000 81 G HN 0.543 nan 8.290 nan 0.000 0.547 82 S N -0.493 115.140 115.700 -0.111 0.000 2.547 82 S HA 0.056 4.526 4.470 0.000 0.000 0.235 82 S C 1.844 176.302 174.600 -0.236 0.000 0.980 82 S CA 1.860 59.941 58.200 -0.198 0.000 0.941 82 S CB -0.302 62.727 63.200 -0.286 0.000 0.763 82 S HN 0.642 nan 8.310 nan 0.000 0.532 83 Y N 0.921 121.208 120.300 -0.021 0.000 2.420 83 Y HA 0.358 4.909 4.550 0.000 0.000 0.292 83 Y C 1.179 176.979 175.900 -0.167 0.000 1.119 83 Y CA -0.329 57.681 58.100 -0.151 0.000 1.229 83 Y CB 0.027 38.384 38.460 -0.171 0.000 1.026 83 Y HN 0.259 nan 8.280 nan 0.000 0.554 84 L N 1.952 123.223 121.223 0.080 0.000 2.313 84 L HA 0.326 4.666 4.340 0.000 0.000 0.282 84 L C 0.002 176.857 176.870 -0.024 0.000 1.092 84 L CA -0.420 54.423 54.840 0.004 0.000 0.831 84 L CB 0.304 42.408 42.059 0.074 0.000 1.159 84 L HN -0.005 nan 8.230 nan 0.000 0.442 85 V N 2.041 121.923 119.914 -0.054 0.000 3.221 85 V HA 0.555 4.675 4.120 0.000 0.000 0.305 85 V C -0.134 175.935 176.094 -0.042 0.000 1.263 85 V CA -1.246 61.027 62.300 -0.046 0.000 1.048 85 V CB 1.441 33.232 31.823 -0.054 0.000 1.203 85 V HN 0.696 nan 8.190 nan 0.000 0.476 86 N N 2.798 121.478 118.700 -0.033 0.000 2.440 86 N HA 0.266 5.006 4.740 0.000 0.000 0.265 86 N C -2.407 173.082 175.510 -0.035 0.000 1.239 86 N CA -0.652 52.381 53.050 -0.028 0.000 0.909 86 N CB 0.018 38.494 38.487 -0.019 0.000 1.066 86 N HN 0.661 nan 8.380 nan 0.000 0.474 87 P HA -0.078 nan 4.420 nan 0.000 0.264 87 P C -0.012 177.285 177.300 -0.004 0.000 1.179 87 P CA 0.192 63.265 63.100 -0.044 0.000 0.763 87 P CB 0.793 32.450 31.700 -0.071 0.000 0.806 88 E N 2.045 122.256 120.200 0.019 0.000 2.360 88 E HA 0.066 4.416 4.350 0.000 0.000 0.269 88 E C -0.086 176.609 176.600 0.159 0.000 1.022 88 E CA -0.427 56.016 56.400 0.070 0.000 0.887 88 E CB 0.422 30.136 29.700 0.023 0.000 0.990 88 E HN 0.344 nan 8.360 nan 0.000 0.426 89 S N 2.938 118.705 115.700 0.111 0.000 2.596 89 S HA 0.208 4.678 4.470 0.000 0.000 0.298 89 S C 0.874 175.532 174.600 0.097 0.000 1.255 89 S CA 1.037 59.281 58.200 0.073 0.000 1.083 89 S CB -0.261 62.962 63.200 0.038 0.000 0.837 89 S HN 0.863 nan 8.310 nan 0.000 0.499 90 G N 3.535 112.307 108.800 -0.047 0.000 2.184 90 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 90 G HA3 -0.173 3.787 3.960 0.000 0.000 0.206 90 G C -0.310 174.173 174.900 -0.695 0.000 0.995 90 G CA 0.137 45.045 45.100 -0.319 0.000 0.651 90 G HN 0.702 nan 8.290 nan 0.000 0.511 91 Y N -0.849 119.381 120.300 -0.117 0.000 2.634 91 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 91 Y C 0.943 176.712 175.900 -0.217 0.000 1.058 91 Y CA -0.750 57.252 58.100 -0.162 0.000 1.081 91 Y CB 1.072 39.453 38.460 -0.132 0.000 1.295 91 Y HN -0.029 nan 8.280 nan 0.000 0.487 92 N N -0.759 117.832 118.700 -0.181 0.000 2.414 92 N HA 0.224 4.964 4.740 0.000 0.000 0.177 92 N C -1.132 174.084 175.510 -0.490 0.000 1.062 92 N CA 0.403 53.171 53.050 -0.470 0.000 0.890 92 N CB 1.035 38.972 38.487 -0.917 0.000 1.070 92 N HN 0.194 nan 8.380 nan 0.000 0.454 93 V N 0.018 119.744 119.914 -0.313 0.000 2.808 93 V HA 0.553 4.673 4.120 0.000 0.000 0.308 93 V C -0.964 175.037 176.094 -0.155 0.000 1.099 93 V CA -0.821 61.338 62.300 -0.236 0.000 0.920 93 V CB 2.089 33.772 31.823 -0.233 0.000 1.014 93 V HN -0.088 nan 8.190 nan 0.000 0.425 94 S N 4.422 120.034 115.700 -0.146 0.000 2.547 94 S HA 0.787 5.257 4.470 0.000 0.000 0.281 94 S C -0.898 173.602 174.600 -0.167 0.000 1.118 94 S CA -0.586 57.528 58.200 -0.143 0.000 0.947 94 S CB 1.598 64.730 63.200 -0.114 0.000 1.053 94 S HN 0.542 nan 8.310 nan 0.000 0.482 95 L N 2.771 123.883 121.223 -0.185 0.000 2.334 95 L HA 0.702 5.042 4.340 0.000 0.000 0.276 95 L C -1.107 175.601 176.870 -0.270 0.000 1.014 95 L CA -0.980 53.703 54.840 -0.261 0.000 0.815 95 L CB 1.439 43.325 42.059 -0.289 0.000 1.268 95 L HN 0.422 nan 8.230 nan 0.000 0.428 96 L N 2.661 123.669 121.223 -0.359 0.000 2.381 96 L HA 0.526 4.866 4.340 0.000 0.000 0.274 96 L C -1.528 175.137 176.870 -0.342 0.000 0.988 96 L CA -0.052 54.642 54.840 -0.243 0.000 0.824 96 L CB 1.468 43.464 42.059 -0.104 0.000 1.263 96 L HN 0.269 nan 8.230 nan 0.000 0.410 97 Y N 2.768 123.172 120.300 0.173 0.000 2.341 97 Y HA 0.404 4.954 4.550 0.000 0.000 0.338 97 Y C -0.285 175.706 175.900 0.152 0.000 0.965 97 Y CA -0.784 57.455 58.100 0.231 0.000 1.108 97 Y CB 1.563 40.199 38.460 0.293 0.000 1.180 97 Y HN 0.507 nan 8.280 nan 0.000 0.458 98 D N 4.021 124.558 120.400 0.228 0.000 2.411 98 D HA 0.156 4.796 4.640 0.000 0.000 0.225 98 D C 0.713 177.072 176.300 0.099 0.000 1.156 98 D CA 0.048 54.122 54.000 0.124 0.000 0.874 98 D CB 0.921 41.759 40.800 0.063 0.000 1.034 98 D HN 0.684 nan 8.370 nan 0.000 0.502 99 L N 2.719 124.006 121.223 0.107 0.000 2.349 99 L HA -0.125 4.215 4.340 0.000 0.000 0.220 99 L C 1.657 178.540 176.870 0.022 0.000 1.130 99 L CA 0.968 55.850 54.840 0.070 0.000 0.791 99 L CB -0.127 41.992 42.059 0.100 0.000 0.918 99 L HN 0.446 nan 8.230 nan 0.000 0.444 100 E N -0.439 119.775 120.200 0.024 0.000 2.474 100 E HA -0.036 4.314 4.350 0.000 0.000 0.194 100 E C 0.262 176.860 176.600 -0.003 0.000 1.041 100 E CA 0.023 56.428 56.400 0.009 0.000 0.874 100 E CB 0.192 29.899 29.700 0.012 0.000 0.914 100 E HN 0.273 nan 8.360 nan 0.000 0.498 101 N N 0.824 119.522 118.700 -0.003 0.000 2.726 101 N HA 0.160 4.900 4.740 0.000 0.000 0.253 101 N C -1.404 174.101 175.510 -0.009 0.000 1.530 101 N CA -0.077 52.968 53.050 -0.008 0.000 0.772 101 N CB 0.270 38.753 38.487 -0.006 0.000 1.220 101 N HN -0.113 nan 8.380 nan 0.000 0.508 102 L N 1.142 122.331 121.223 -0.057 0.000 2.375 102 L HA 0.710 5.050 4.340 0.000 0.000 0.268 102 L C -1.359 175.478 176.870 -0.055 0.000 1.058 102 L CA -1.689 53.081 54.840 -0.117 0.000 0.803 102 L CB 0.725 42.601 42.059 -0.304 0.000 1.212 102 L HN 0.337 nan 8.230 nan 0.000 0.451 103 P HA 0.195 nan 4.420 nan 0.000 0.277 103 P C -0.025 177.267 177.300 -0.013 0.000 1.271 103 P CA -0.500 62.612 63.100 0.020 0.000 0.795 103 P CB 1.032 32.791 31.700 0.097 0.000 1.101 104 A N 0.386 123.210 122.820 0.007 0.000 1.930 104 A HA -0.061 4.259 4.320 0.000 0.000 0.217 104 A C 1.694 179.281 177.584 0.006 0.000 1.175 104 A CA 1.454 53.492 52.037 0.002 0.000 0.627 104 A CB -0.943 18.063 19.000 0.009 0.000 0.815 104 A HN 0.518 nan 8.150 nan 0.000 0.443 105 S N -0.476 115.235 115.700 0.018 0.000 2.790 105 S HA 0.336 4.806 4.470 0.000 0.000 0.202 105 S C 0.832 175.454 174.600 0.035 0.000 1.383 105 S CA -0.515 57.700 58.200 0.026 0.000 1.026 105 S CB -0.141 63.077 63.200 0.030 0.000 1.253 105 S HN 0.448 nan 8.310 nan 0.000 0.489 106 K N 1.724 122.140 120.400 0.026 0.000 2.032 106 K HA -0.146 4.174 4.320 0.000 0.000 0.209 106 K C 1.788 178.480 176.600 0.154 0.000 1.048 106 K CA 1.679 57.999 56.287 0.055 0.000 0.927 106 K CB -0.126 32.415 32.500 0.068 0.000 0.712 106 K HN 0.587 nan 8.250 nan 0.000 0.441 107 D N 0.377 120.844 120.400 0.111 0.000 2.203 107 D HA -0.165 4.476 4.640 0.000 0.000 0.199 107 D C 1.514 177.866 176.300 0.087 0.000 0.997 107 D CA 1.188 55.240 54.000 0.087 0.000 0.863 107 D CB 0.187 41.015 40.800 0.047 0.000 0.928 107 D HN 0.060 nan 8.370 nan 0.000 0.458 108 S N 0.135 115.881 115.700 0.075 0.000 2.383 108 S HA -0.124 4.346 4.470 0.000 0.000 0.227 108 S C 2.145 176.815 174.600 0.116 0.000 1.026 108 S CA 1.045 59.292 58.200 0.079 0.000 0.981 108 S CB -0.212 63.021 63.200 0.056 0.000 0.818 108 S HN 0.532 nan 8.310 nan 0.000 0.472 109 I N -1.266 119.365 120.570 0.103 0.000 2.876 109 I HA 0.068 4.238 4.170 0.000 0.000 0.264 109 I C 1.846 177.996 176.117 0.054 0.000 1.204 109 I CA 0.532 61.879 61.300 0.077 0.000 1.485 109 I CB -0.413 37.584 38.000 -0.006 0.000 1.103 109 I HN -0.009 nan 8.210 nan 0.000 0.446 110 V N 1.754 121.705 119.914 0.061 0.000 2.358 110 V HA -0.298 3.822 4.120 0.000 0.000 0.246 110 V C 2.706 178.789 176.094 -0.018 0.000 1.047 110 V CA 2.528 64.785 62.300 -0.072 0.000 1.035 110 V CB -1.044 30.725 31.823 -0.089 0.000 0.658 110 V HN 0.605 nan 8.190 nan 0.000 0.452 111 H N -0.261 118.798 119.070 -0.018 0.000 2.321 111 H HA -0.147 4.409 4.556 0.000 0.000 0.300 111 H C 2.366 177.716 175.328 0.038 0.000 1.087 111 H CA 1.847 57.897 56.048 0.002 0.000 1.319 111 H CB 0.069 29.837 29.762 0.010 0.000 1.379 111 H HN 0.241 nan 8.280 nan 0.000 0.501 112 Q N 0.016 119.869 119.800 0.089 0.000 2.167 112 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 112 Q C 2.465 178.592 176.000 0.211 0.000 0.970 112 Q CA 1.095 56.950 55.803 0.087 0.000 0.855 112 Q CB -0.470 28.309 28.738 0.068 0.000 0.911 112 Q HN 0.637 nan 8.270 nan 0.000 0.438 113 A N 0.410 123.337 122.820 0.179 0.000 1.898 113 A HA -0.064 4.256 4.320 0.000 0.000 0.216 113 A C 2.320 179.934 177.584 0.049 0.000 1.181 113 A CA 1.632 53.767 52.037 0.165 0.000 0.620 113 A CB -1.041 17.965 19.000 0.010 0.000 0.819 113 A HN 0.439 nan 8.150 nan 0.000 0.442 114 G N -0.904 107.865 108.800 -0.053 0.000 2.479 114 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 114 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 114 G C 1.265 176.145 174.900 -0.032 0.000 1.115 114 G CA 1.050 46.093 45.100 -0.094 0.000 0.757 114 G HN 0.492 nan 8.290 nan 0.000 0.560 115 M N 0.364 119.966 119.600 0.004 0.000 2.475 115 M HA 0.350 4.830 4.480 0.000 0.000 0.261 115 M C 1.762 178.184 176.300 0.203 0.000 1.177 115 M CA -0.219 55.127 55.300 0.076 0.000 0.979 115 M CB 0.287 32.894 32.600 0.012 0.000 1.482 115 M HN 0.131 nan 8.290 nan 0.000 0.484 116 L N 1.058 122.420 121.223 0.232 0.000 1.997 116 L HA -0.304 4.036 4.340 0.000 0.000 0.216 116 L C 2.533 179.564 176.870 0.268 0.000 1.074 116 L CA 1.939 56.928 54.840 0.248 0.000 0.763 116 L CB -0.311 41.851 42.059 0.171 0.000 0.890 116 L HN 0.398 nan 8.230 nan 0.000 0.434 117 K N -0.460 120.129 120.400 0.315 0.000 2.026 117 K HA -0.258 4.062 4.320 0.000 0.000 0.208 117 K C 2.384 179.204 176.600 0.367 0.000 1.048 117 K CA 1.278 57.777 56.287 0.354 0.000 0.929 117 K CB -0.229 32.512 32.500 0.402 0.000 0.713 117 K HN 0.135 nan 8.250 nan 0.000 0.439 118 R N 1.165 121.810 120.500 0.241 0.000 2.091 118 R HA -0.126 4.214 4.340 0.000 0.000 0.238 118 R C 1.460 177.815 176.300 0.092 0.000 1.136 118 R CA 1.686 57.789 56.100 0.005 0.000 0.959 118 R CB -0.685 29.610 30.300 -0.008 0.000 0.856 118 R HN 0.340 nan 8.270 nan 0.000 0.437 119 N N 0.252 119.060 118.700 0.181 0.000 2.309 119 N HA -0.109 4.631 4.740 0.000 0.000 0.182 119 N C 1.803 177.447 175.510 0.224 0.000 1.018 119 N CA 1.131 54.301 53.050 0.200 0.000 0.876 119 N CB -0.497 38.156 38.487 0.277 0.000 0.972 119 N HN 0.255 nan 8.380 nan 0.000 0.434 120 C N -0.294 119.161 119.300 0.258 0.000 2.446 120 C HA 0.051 4.511 4.460 0.000 0.000 0.279 120 C C 2.364 177.445 174.990 0.152 0.000 1.366 120 C CA 0.046 59.198 59.018 0.222 0.000 1.763 120 C CB -1.375 26.496 27.740 0.219 0.000 1.929 120 C HN 0.293 nan 8.230 nan 0.000 0.509 121 F N 1.168 121.182 119.950 0.107 0.000 2.335 121 F HA 0.105 4.632 4.527 0.000 0.000 0.296 121 F C 2.445 178.284 175.800 0.065 0.000 1.091 121 F CA 0.923 58.977 58.000 0.091 0.000 1.399 121 F CB -0.633 38.432 39.000 0.107 0.000 1.067 121 F HN 0.117 nan 8.300 nan 0.000 0.520 122 A N 0.470 123.443 122.820 0.256 0.000 1.881 122 A HA -0.365 3.956 4.320 0.000 0.000 0.219 122 A C 2.419 180.060 177.584 0.095 0.000 1.215 122 A CA 2.970 55.119 52.037 0.186 0.000 0.648 122 A CB -1.528 17.540 19.000 0.113 0.000 0.832 122 A HN 0.442 nan 8.150 nan 0.000 0.455 123 S N -0.670 115.050 115.700 0.033 0.000 2.374 123 S HA -0.188 4.282 4.470 0.000 0.000 0.227 123 S C 1.845 176.377 174.600 -0.112 0.000 1.037 123 S CA 1.678 59.861 58.200 -0.029 0.000 1.024 123 S CB -1.262 61.931 63.200 -0.011 0.000 0.861 123 S HN 0.857 nan 8.310 nan 0.000 0.456 124 V N 0.568 120.353 119.914 -0.214 0.000 2.469 124 V HA -0.100 4.021 4.120 0.000 0.000 0.251 124 V C 1.968 177.786 176.094 -0.460 0.000 1.064 124 V CA 1.959 64.035 62.300 -0.373 0.000 1.066 124 V CB -0.796 30.645 31.823 -0.638 0.000 0.667 124 V HN 0.614 nan 8.190 nan 0.000 0.461 125 F N 0.314 120.088 119.950 -0.293 0.000 2.187 125 F HA -0.019 4.508 4.527 0.000 0.000 0.295 125 F C 2.483 177.754 175.800 -0.882 0.000 1.091 125 F CA 1.591 59.178 58.000 -0.688 0.000 1.308 125 F CB -0.276 38.282 39.000 -0.736 0.000 1.030 125 F HN 0.168 nan 8.300 nan 0.000 0.487 126 E N 0.604 120.622 120.200 -0.303 0.000 2.110 126 E HA -0.246 4.104 4.350 0.000 0.000 0.193 126 E C 2.040 178.550 176.600 -0.151 0.000 0.988 126 E CA 1.081 57.377 56.400 -0.173 0.000 0.804 126 E CB -0.236 29.431 29.700 -0.054 0.000 0.745 126 E HN 0.356 nan 8.360 nan 0.000 0.458 127 K N 0.606 120.878 120.400 -0.213 0.000 2.009 127 K HA -0.211 4.109 4.320 0.000 0.000 0.210 127 K C 1.854 177.992 176.600 -0.770 0.000 1.049 127 K CA 1.579 57.600 56.287 -0.443 0.000 0.929 127 K CB -0.167 32.095 32.500 -0.397 0.000 0.714 127 K HN 0.093 nan 8.250 nan 0.000 0.440 128 Y N -0.593 119.433 120.300 -0.457 0.000 2.395 128 Y HA -0.063 4.487 4.550 0.000 0.000 0.293 128 Y C 1.961 177.971 175.900 0.184 0.000 1.123 128 Y CA 0.589 58.559 58.100 -0.216 0.000 1.227 128 Y CB -0.096 38.340 38.460 -0.040 0.000 1.012 128 Y HN 0.047 nan 8.280 nan 0.000 0.552 129 F N -0.078 119.928 119.950 0.093 0.000 2.293 129 F HA -0.162 4.365 4.527 0.000 0.000 0.300 129 F C 2.368 178.208 175.800 0.066 0.000 1.086 129 F CA 0.923 58.985 58.000 0.104 0.000 1.375 129 F CB -0.959 38.107 39.000 0.110 0.000 1.045 129 F HN 0.122 nan 8.300 nan 0.000 0.516 130 Q N -0.216 119.694 119.800 0.183 0.000 2.137 130 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 130 Q C 2.270 178.389 176.000 0.199 0.000 0.960 130 Q CA 1.310 57.186 55.803 0.121 0.000 0.847 130 Q CB -0.597 28.153 28.738 0.019 0.000 0.915 130 Q HN 0.401 nan 8.270 nan 0.000 0.448 131 F N 0.291 120.257 119.950 0.026 0.000 2.026 131 F HA -0.313 4.214 4.527 0.000 0.000 0.296 131 F C 2.517 178.340 175.800 0.038 0.000 1.133 131 F CA 1.106 59.099 58.000 -0.012 0.000 1.188 131 F CB -0.334 38.616 39.000 -0.082 0.000 0.968 131 F HN 0.242 nan 8.300 nan 0.000 0.476 132 Q N 1.298 121.284 119.800 0.310 0.000 2.156 132 Q HA -0.313 4.027 4.340 0.000 0.000 0.211 132 Q C 1.863 177.944 176.000 0.136 0.000 0.995 132 Q CA 2.273 58.192 55.803 0.194 0.000 0.877 132 Q CB -0.572 28.273 28.738 0.178 0.000 0.920 132 Q HN 0.596 nan 8.270 nan 0.000 0.416 133 E N -0.139 120.145 120.200 0.140 0.000 2.107 133 E HA -0.153 4.197 4.350 0.000 0.000 0.191 133 E C 0.834 177.487 176.600 0.088 0.000 0.982 133 E CA 0.949 57.410 56.400 0.101 0.000 0.809 133 E CB 0.076 29.837 29.700 0.102 0.000 0.756 133 E HN 0.468 nan 8.360 nan 0.000 0.459 134 E N -0.660 119.603 120.200 0.105 0.000 2.445 134 E HA 0.100 4.450 4.350 0.000 0.000 0.189 134 E C 0.833 177.466 176.600 0.056 0.000 1.069 134 E CA 0.270 56.717 56.400 0.078 0.000 0.871 134 E CB 0.348 30.102 29.700 0.091 0.000 0.991 134 E HN 0.470 nan 8.360 nan 0.000 0.481 135 G N 2.466 111.304 108.800 0.063 0.000 2.200 135 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 135 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 135 G C 0.072 174.977 174.900 0.008 0.000 0.993 135 G CA 0.347 45.471 45.100 0.040 0.000 0.701 135 G HN 0.246 nan 8.290 nan 0.000 0.524 136 K N 1.326 121.719 120.400 -0.012 0.000 2.237 136 K HA 0.248 4.568 4.320 0.000 0.000 0.283 136 K C 0.596 177.107 176.600 -0.149 0.000 1.080 136 K CA 0.196 56.413 56.287 -0.116 0.000 0.965 136 K CB 0.593 32.957 32.500 -0.227 0.000 1.098 136 K HN 0.594 nan 8.250 nan 0.000 0.434 137 E N -0.129 120.016 120.200 -0.092 0.000 2.359 137 E HA 0.254 4.604 4.350 0.000 0.000 0.255 137 E C 1.038 177.580 176.600 -0.097 0.000 1.191 137 E CA -0.155 56.208 56.400 -0.061 0.000 0.952 137 E CB 0.725 30.415 29.700 -0.018 0.000 1.152 137 E HN 0.644 nan 8.360 nan 0.000 0.496 138 G N 0.180 108.951 108.800 -0.048 0.000 2.284 138 G HA2 -0.265 3.696 3.960 0.000 0.000 0.261 138 G HA3 -0.265 3.696 3.960 0.000 0.000 0.261 138 G C 0.120 174.987 174.900 -0.054 0.000 0.997 138 G CA 0.286 45.359 45.100 -0.044 0.000 0.621 138 G HN 0.418 nan 8.290 nan 0.000 0.534 139 E N 1.303 121.424 120.200 -0.131 0.000 2.437 139 E HA 0.079 4.429 4.350 0.000 0.000 0.263 139 E C 0.787 177.453 176.600 0.109 0.000 1.030 139 E CA -0.056 56.267 56.400 -0.129 0.000 0.934 139 E CB 0.145 29.547 29.700 -0.496 0.000 0.943 139 E HN 0.652 nan 8.360 nan 0.000 0.444 140 N N 1.736 120.533 118.700 0.162 0.000 2.492 140 N HA 0.011 4.751 4.740 0.000 0.000 0.260 140 N C 0.375 176.096 175.510 0.353 0.000 1.215 140 N CA -0.220 52.959 53.050 0.215 0.000 0.923 140 N CB 0.749 39.344 38.487 0.179 0.000 1.092 140 N HN 0.304 nan 8.380 nan 0.000 0.448 141 R N 0.777 121.414 120.500 0.228 0.000 2.861 141 R HA 0.353 4.693 4.340 0.000 0.000 0.268 141 R C -0.690 175.656 176.300 0.077 0.000 1.027 141 R CA -0.433 55.748 56.100 0.134 0.000 1.163 141 R CB 0.352 30.700 30.300 0.081 0.000 1.060 141 R HN 0.390 nan 8.270 nan 0.000 0.483 142 A N 1.721 124.395 122.820 -0.244 0.000 2.318 142 A HA 0.533 4.853 4.320 0.000 0.000 0.324 142 A C -0.896 176.529 177.584 -0.265 0.000 1.170 142 A CA -0.909 50.905 52.037 -0.372 0.000 0.810 142 A CB 1.621 19.964 19.000 -1.095 0.000 1.198 142 A HN 0.462 nan 8.150 nan 0.000 0.484 143 V N 4.413 124.242 119.914 -0.141 0.000 2.407 143 V HA 0.378 4.498 4.120 0.000 0.000 0.291 143 V C -0.774 175.118 176.094 -0.336 0.000 1.018 143 V CA -0.399 61.727 62.300 -0.290 0.000 0.842 143 V CB 1.133 32.864 31.823 -0.153 0.000 0.996 143 V HN 0.694 nan 8.190 nan 0.000 0.426 144 I N 4.152 124.437 120.570 -0.475 0.000 2.382 144 I HA 0.378 4.548 4.170 0.000 0.000 0.286 144 I C -0.281 175.554 176.117 -0.470 0.000 1.002 144 I CA -0.638 60.455 61.300 -0.345 0.000 1.135 144 I CB 1.309 39.145 38.000 -0.273 0.000 1.288 144 I HN 0.653 nan 8.210 nan 0.000 0.448 145 H N 6.138 125.069 119.070 -0.232 0.000 2.820 145 H HA 0.129 4.685 4.556 0.000 0.000 0.248 145 H C 0.812 175.863 175.328 -0.463 0.000 1.714 145 H CA -0.330 55.536 56.048 -0.303 0.000 1.334 145 H CB -0.227 29.438 29.762 -0.162 0.000 1.693 145 H HN 0.519 nan 8.280 nan 0.000 0.548 146 Y N 0.098 120.072 120.300 -0.544 0.000 2.574 146 Y HA 0.085 4.635 4.550 0.000 0.000 0.294 146 Y C 0.279 176.023 175.900 -0.261 0.000 1.142 146 Y CA -0.053 57.500 58.100 -0.912 0.000 1.314 146 Y CB 0.101 38.309 38.460 -0.421 0.000 0.991 146 Y HN 0.145 nan 8.280 nan 0.000 0.555 147 R N 0.086 120.316 120.500 -0.451 0.000 2.774 147 R HA 0.140 4.480 4.340 0.000 0.000 0.272 147 R C -0.013 176.197 176.300 -0.151 0.000 1.000 147 R CA -0.603 55.384 56.100 -0.188 0.000 0.906 147 R CB 1.222 31.378 30.300 -0.238 0.000 1.227 147 R HN -0.051 nan 8.270 nan 0.000 0.468 148 D N 1.139 121.505 120.400 -0.057 0.000 2.203 148 D HA -0.177 4.463 4.640 0.000 0.000 0.199 148 D C 0.577 176.836 176.300 -0.068 0.000 0.997 148 D CA 1.800 55.772 54.000 -0.047 0.000 0.863 148 D CB 0.120 40.903 40.800 -0.029 0.000 0.928 148 D HN 0.552 nan 8.370 nan 0.000 0.458 149 D N -0.838 119.503 120.400 -0.098 0.000 2.650 149 D HA 0.151 4.791 4.640 0.000 0.000 0.265 149 D C -0.195 176.028 176.300 -0.128 0.000 1.339 149 D CA -0.243 53.709 54.000 -0.079 0.000 0.816 149 D CB -0.166 40.605 40.800 -0.049 0.000 1.091 149 D HN 0.055 nan 8.370 nan 0.000 0.483 150 E N -0.463 119.576 120.200 -0.268 0.000 2.340 150 E HA 0.602 4.952 4.350 0.000 0.000 0.273 150 E C -1.102 175.145 176.600 -0.588 0.000 0.891 150 E CA -0.740 55.423 56.400 -0.395 0.000 0.757 150 E CB 2.274 31.662 29.700 -0.520 0.000 1.231 150 E HN -0.077 nan 8.360 nan 0.000 0.439 151 T N 1.814 116.166 114.554 -0.336 0.000 2.909 151 T HA 0.465 4.815 4.350 0.000 0.000 0.299 151 T C -0.951 173.635 174.700 -0.191 0.000 1.073 151 T CA -0.687 61.160 62.100 -0.421 0.000 0.999 151 T CB 1.365 69.895 68.868 -0.563 0.000 1.098 151 T HN 0.394 nan 8.240 nan 0.000 0.477 152 M N 2.943 122.357 119.600 -0.310 0.000 2.311 152 M HA 0.593 5.073 4.480 0.000 0.000 0.325 152 M C -2.004 173.941 176.300 -0.591 0.000 1.061 152 M CA -0.705 54.431 55.300 -0.273 0.000 0.957 152 M CB 1.106 33.660 32.600 -0.077 0.000 1.646 152 M HN 0.677 nan 8.290 nan 0.000 0.434 153 Y N 3.818 123.992 120.300 -0.211 0.000 2.328 153 Y HA 0.593 5.143 4.550 0.000 0.000 0.336 153 Y C -0.579 175.160 175.900 -0.268 0.000 0.960 153 Y CA -0.894 57.076 58.100 -0.216 0.000 1.134 153 Y CB 1.614 40.000 38.460 -0.123 0.000 1.166 153 Y HN 0.341 nan 8.280 nan 0.000 0.464 154 V N 3.321 123.074 119.914 -0.270 0.000 2.459 154 V HA 0.515 4.635 4.120 0.000 0.000 0.295 154 V C -0.470 175.370 176.094 -0.424 0.000 1.029 154 V CA -0.871 61.197 62.300 -0.386 0.000 0.874 154 V CB 1.712 33.124 31.823 -0.685 0.000 0.985 154 V HN 0.804 nan 8.190 nan 0.000 0.438 155 E N 1.916 122.036 120.200 -0.135 0.000 2.343 155 E HA 0.542 4.892 4.350 0.000 0.000 0.278 155 E C -1.391 175.354 176.600 0.242 0.000 0.910 155 E CA -0.339 56.110 56.400 0.082 0.000 0.757 155 E CB 2.327 32.069 29.700 0.069 0.000 1.218 155 E HN 0.636 nan 8.360 nan 0.000 0.435 156 S N 2.362 118.311 115.700 0.415 0.000 2.509 156 S HA 0.591 5.061 4.470 0.000 0.000 0.297 156 S C -0.888 173.832 174.600 0.200 0.000 1.118 156 S CA -0.467 57.939 58.200 0.342 0.000 1.074 156 S CB 0.692 64.177 63.200 0.474 0.000 1.038 156 S HN 0.431 nan 8.310 nan 0.000 0.498 157 K N 1.227 121.707 120.400 0.133 0.000 2.263 157 K HA 0.375 4.695 4.320 0.000 0.000 0.249 157 K C 0.404 177.047 176.600 0.071 0.000 1.076 157 K CA -1.020 55.315 56.287 0.080 0.000 0.884 157 K CB 0.459 32.988 32.500 0.049 0.000 1.394 157 K HN 0.384 nan 8.250 nan 0.000 0.476 158 K N 1.199 121.631 120.400 0.052 0.000 2.001 158 K HA -0.171 4.149 4.320 0.000 0.000 0.214 158 K C 0.348 176.985 176.600 0.061 0.000 1.050 158 K CA 2.180 58.498 56.287 0.051 0.000 0.934 158 K CB -0.175 32.349 32.500 0.041 0.000 0.718 158 K HN 0.554 nan 8.250 nan 0.000 0.443 159 D N 0.167 120.605 120.400 0.064 0.000 2.501 159 D HA 0.099 4.739 4.640 0.000 0.000 0.224 159 D C -0.249 176.093 176.300 0.070 0.000 1.202 159 D CA -0.036 54.019 54.000 0.092 0.000 0.829 159 D CB 0.479 41.357 40.800 0.131 0.000 1.023 159 D HN 0.379 nan 8.370 nan 0.000 0.499 160 R N -1.472 119.022 120.500 -0.010 0.000 2.690 160 R HA 0.523 4.863 4.340 0.000 0.000 0.269 160 R C -1.924 174.339 176.300 -0.062 0.000 1.037 160 R CA -0.745 55.264 56.100 -0.151 0.000 0.877 160 R CB 0.906 30.976 30.300 -0.383 0.000 1.255 160 R HN -0.236 nan 8.270 nan 0.000 0.467 161 V N 1.186 121.054 119.914 -0.076 0.000 2.495 161 V HA 0.537 4.657 4.120 0.000 0.000 0.298 161 V C -0.006 176.107 176.094 0.031 0.000 1.031 161 V CA -0.544 61.794 62.300 0.063 0.000 0.871 161 V CB 1.808 33.734 31.823 0.172 0.000 0.988 161 V HN 0.946 nan 8.190 nan 0.000 0.432 162 T N 1.424 116.013 114.554 0.059 0.000 2.855 162 T HA 0.789 5.139 4.350 0.000 0.000 0.281 162 T C -0.800 173.931 174.700 0.052 0.000 1.007 162 T CA -0.726 61.396 62.100 0.038 0.000 1.009 162 T CB 1.734 70.608 68.868 0.010 0.000 0.983 162 T HN 0.327 nan 8.240 nan 0.000 0.455 163 V N 3.389 123.333 119.914 0.050 0.000 2.407 163 V HA 0.497 4.618 4.120 0.000 0.000 0.291 163 V C -0.368 175.660 176.094 -0.110 0.000 1.018 163 V CA -0.771 61.498 62.300 -0.051 0.000 0.842 163 V CB 1.550 33.348 31.823 -0.042 0.000 0.996 163 V HN 0.917 nan 8.190 nan 0.000 0.426 164 V N 5.521 125.371 119.914 -0.107 0.000 2.459 164 V HA 0.561 4.681 4.120 0.000 0.000 0.295 164 V C -0.635 175.455 176.094 -0.007 0.000 1.029 164 V CA -0.512 61.819 62.300 0.052 0.000 0.874 164 V CB 1.748 33.688 31.823 0.194 0.000 0.985 164 V HN 0.668 nan 8.190 nan 0.000 0.438 165 F N 2.181 122.350 119.950 0.365 0.000 2.458 165 F HA 0.494 5.021 4.527 0.000 0.000 0.336 165 F C 0.597 176.604 175.800 0.345 0.000 1.114 165 F CA -0.318 57.898 58.000 0.360 0.000 0.987 165 F CB 2.062 41.274 39.000 0.353 0.000 1.130 165 F HN 0.408 nan 8.300 nan 0.000 0.458 166 S N 2.877 118.847 115.700 0.450 0.000 2.488 166 S HA 0.344 4.814 4.470 0.000 0.000 0.310 166 S C -0.373 174.273 174.600 0.076 0.000 1.093 166 S CA -0.324 57.938 58.200 0.104 0.000 1.129 166 S CB 0.359 63.672 63.200 0.187 0.000 0.989 166 S HN 0.704 nan 8.310 nan 0.000 0.479 167 T N 3.595 118.176 114.554 0.045 0.000 2.945 167 T HA 0.701 5.051 4.350 0.000 0.000 0.286 167 T C -0.816 173.797 174.700 -0.146 0.000 1.025 167 T CA -0.465 61.630 62.100 -0.007 0.000 1.039 167 T CB 1.042 69.920 68.868 0.017 0.000 1.068 167 T HN 0.389 nan 8.240 nan 0.000 0.497 168 V N 3.913 123.712 119.914 -0.192 0.000 2.555 168 V HA 0.555 4.675 4.120 0.000 0.000 0.302 168 V C -0.998 174.967 176.094 -0.215 0.000 1.038 168 V CA -0.833 61.390 62.300 -0.129 0.000 0.887 168 V CB 1.389 33.179 31.823 -0.054 0.000 0.991 168 V HN 0.824 nan 8.190 nan 0.000 0.434 169 F N 3.955 124.003 119.950 0.164 0.000 2.332 169 F HA 0.499 5.026 4.527 0.000 0.000 0.368 169 F C 1.328 177.192 175.800 0.107 0.000 1.110 169 F CA -0.717 57.387 58.000 0.173 0.000 1.087 169 F CB 1.200 40.284 39.000 0.140 0.000 1.235 169 F HN 0.378 nan 8.300 nan 0.000 0.470 170 K N 0.570 121.087 120.400 0.195 0.000 1.965 170 K HA -0.153 4.167 4.320 0.000 0.000 0.220 170 K C 0.365 177.051 176.600 0.143 0.000 1.046 170 K CA 1.146 57.509 56.287 0.127 0.000 0.974 170 K CB -0.312 32.231 32.500 0.072 0.000 0.738 170 K HN 0.501 nan 8.250 nan 0.000 0.444 171 D N 1.950 122.432 120.400 0.136 0.000 2.472 171 D HA -0.065 4.575 4.640 0.000 0.000 0.248 171 D C 0.458 176.831 176.300 0.122 0.000 1.174 171 D CA 0.233 54.300 54.000 0.111 0.000 0.883 171 D CB 0.553 41.410 40.800 0.095 0.000 1.149 171 D HN 0.028 nan 8.370 nan 0.000 0.488 172 D N 3.021 123.477 120.400 0.093 0.000 2.133 172 D HA -0.178 4.462 4.640 0.000 0.000 0.195 172 D C 1.024 177.347 176.300 0.038 0.000 0.997 172 D CA 1.043 55.089 54.000 0.076 0.000 0.840 172 D CB 0.097 40.934 40.800 0.063 0.000 0.947 172 D HN 0.542 nan 8.370 nan 0.000 0.452 173 D N 0.510 120.931 120.400 0.035 0.000 2.264 173 D HA -0.103 4.537 4.640 0.000 0.000 0.208 173 D C 1.294 177.592 176.300 -0.003 0.000 0.966 173 D CA 0.639 54.646 54.000 0.012 0.000 0.864 173 D CB -0.280 40.533 40.800 0.022 0.000 0.933 173 D HN 0.182 nan 8.370 nan 0.000 0.499 174 D N -0.486 119.935 120.400 0.034 0.000 2.264 174 D HA -0.069 4.571 4.640 0.000 0.000 0.208 174 D C 2.091 178.318 176.300 -0.122 0.000 0.966 174 D CA 0.159 54.190 54.000 0.052 0.000 0.864 174 D CB 0.157 41.070 40.800 0.189 0.000 0.933 174 D HN 0.045 nan 8.370 nan 0.000 0.499 175 V N 0.022 119.794 119.914 -0.238 0.000 2.307 175 V HA -0.209 3.911 4.120 0.000 0.000 0.245 175 V C 2.472 178.288 176.094 -0.463 0.000 1.045 175 V CA 1.030 62.943 62.300 -0.647 0.000 1.024 175 V CB -0.397 31.213 31.823 -0.354 0.000 0.651 175 V HN 0.085 nan 8.190 nan 0.000 0.449 176 V N 0.156 119.931 119.914 -0.232 0.000 2.233 176 V HA -0.309 3.812 4.120 0.000 0.000 0.247 176 V C 2.226 178.254 176.094 -0.111 0.000 1.050 176 V CA 2.478 64.688 62.300 -0.150 0.000 1.010 176 V CB -0.638 31.138 31.823 -0.078 0.000 0.637 176 V HN 0.431 nan 8.190 nan 0.000 0.444 177 I N 0.815 121.350 120.570 -0.059 0.000 2.248 177 I HA -0.231 3.939 4.170 0.000 0.000 0.248 177 I C 2.570 178.750 176.117 0.104 0.000 1.107 177 I CA 1.752 63.078 61.300 0.043 0.000 1.373 177 I CB -1.011 37.041 38.000 0.087 0.000 1.055 177 I HN 0.460 nan 8.210 nan 0.000 0.418 178 G N 0.888 109.639 108.800 -0.082 0.000 2.421 178 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 178 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 178 G C 1.717 176.548 174.900 -0.116 0.000 1.171 178 G CA 0.550 45.580 45.100 -0.117 0.000 0.775 178 G HN 0.314 nan 8.290 nan 0.000 0.543 179 K N -0.100 120.193 120.400 -0.179 0.000 2.113 179 K HA -0.073 4.247 4.320 0.000 0.000 0.208 179 K C 2.577 179.154 176.600 -0.038 0.000 1.047 179 K CA 1.154 57.397 56.287 -0.074 0.000 0.928 179 K CB -0.281 32.199 32.500 -0.034 0.000 0.716 179 K HN 0.235 nan 8.250 nan 0.000 0.446 180 V N 0.640 120.534 119.914 -0.033 0.000 2.295 180 V HA -0.238 3.882 4.120 0.000 0.000 0.246 180 V C 1.947 177.981 176.094 -0.100 0.000 1.049 180 V CA 1.767 64.018 62.300 -0.082 0.000 1.024 180 V CB -0.523 31.213 31.823 -0.145 0.000 0.648 180 V HN 0.174 nan 8.190 nan 0.000 0.447 181 F N -1.170 118.741 119.950 -0.065 0.000 2.134 181 F HA -0.175 4.352 4.527 0.000 0.000 0.299 181 F C 2.444 178.306 175.800 0.103 0.000 1.097 181 F CA 1.425 59.425 58.000 0.001 0.000 1.264 181 F CB -0.418 38.603 39.000 0.035 0.000 1.001 181 F HN 0.092 nan 8.300 nan 0.000 0.479 182 M N -0.542 119.140 119.600 0.136 0.000 2.296 182 M HA -0.172 4.308 4.480 0.000 0.000 0.265 182 M C 2.101 178.453 176.300 0.087 0.000 1.064 182 M CA 1.195 56.490 55.300 -0.009 0.000 1.109 182 M CB -1.193 30.858 32.600 -0.915 0.000 1.396 182 M HN 0.143 nan 8.290 nan 0.000 0.430 183 Q N 0.799 120.630 119.800 0.052 0.000 2.119 183 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 183 Q C 1.766 177.788 176.000 0.036 0.000 0.972 183 Q CA 1.473 57.314 55.803 0.063 0.000 0.847 183 Q CB -0.013 28.740 28.738 0.025 0.000 0.903 183 Q HN 0.339 nan 8.270 nan 0.000 0.433 184 E N -0.827 119.364 120.200 -0.014 0.000 2.152 184 E HA -0.095 4.255 4.350 0.000 0.000 0.192 184 E C 1.726 178.276 176.600 -0.083 0.000 0.983 184 E CA 0.604 56.947 56.400 -0.094 0.000 0.818 184 E CB -0.248 29.327 29.700 -0.209 0.000 0.758 184 E HN 0.418 nan 8.360 nan 0.000 0.467 185 F N 1.245 121.207 119.950 0.020 0.000 2.163 185 F HA -0.138 4.389 4.527 0.000 0.000 0.297 185 F C 2.493 178.273 175.800 -0.032 0.000 1.094 185 F CA 1.004 59.011 58.000 0.010 0.000 1.290 185 F CB 0.050 39.069 39.000 0.033 0.000 1.017 185 F HN -0.063 nan 8.300 nan 0.000 0.483 186 K N 0.828 121.338 120.400 0.183 0.000 2.063 186 K HA -0.190 4.130 4.320 0.000 0.000 0.208 186 K C 1.156 177.799 176.600 0.071 0.000 1.048 186 K CA 1.650 58.009 56.287 0.120 0.000 0.928 186 K CB -0.202 32.382 32.500 0.139 0.000 0.713 186 K HN 0.241 nan 8.250 nan 0.000 0.442 187 E N -1.233 118.995 120.200 0.046 0.000 2.419 187 E HA 0.093 4.443 4.350 0.000 0.000 0.190 187 E C 1.320 177.924 176.600 0.007 0.000 1.040 187 E CA 0.128 56.541 56.400 0.021 0.000 0.900 187 E CB 0.451 30.153 29.700 0.004 0.000 1.054 187 E HN 0.471 nan 8.360 nan 0.000 0.462 188 G N 1.555 110.362 108.800 0.012 0.000 2.469 188 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 188 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 188 G C 1.567 176.478 174.900 0.019 0.000 1.136 188 G CA 0.386 45.484 45.100 -0.003 0.000 0.759 188 G HN 0.193 nan 8.290 nan 0.000 0.562 189 R N -0.186 120.338 120.500 0.040 0.000 2.293 189 R HA 0.057 4.397 4.340 0.000 0.000 0.219 189 R C 2.342 178.680 176.300 0.062 0.000 1.091 189 R CA 0.306 56.444 56.100 0.062 0.000 1.004 189 R CB -0.054 30.292 30.300 0.076 0.000 0.865 189 R HN 0.134 nan 8.270 nan 0.000 0.469 190 R N -0.424 120.095 120.500 0.032 0.000 2.280 190 R HA 0.031 4.371 4.340 0.000 0.000 0.207 190 R C 1.436 177.747 176.300 0.019 0.000 1.043 190 R CA 1.023 57.134 56.100 0.019 0.000 1.006 190 R CB 0.148 30.449 30.300 0.001 0.000 0.885 190 R HN 0.236 nan 8.270 nan 0.000 0.467 191 A N -0.444 122.390 122.820 0.023 0.000 2.026 191 A HA 0.197 4.517 4.320 0.000 0.000 0.201 191 A C 0.495 178.109 177.584 0.051 0.000 1.318 191 A CA 0.193 52.241 52.037 0.019 0.000 0.857 191 A CB 0.644 19.637 19.000 -0.012 0.000 0.939 191 A HN 0.070 nan 8.150 nan 0.000 0.476 192 S N 0.532 116.268 115.700 0.060 0.000 2.652 192 S HA 0.265 4.735 4.470 0.000 0.000 0.252 192 S C 0.406 175.039 174.600 0.055 0.000 1.219 192 S CA -0.478 57.756 58.200 0.058 0.000 1.151 192 S CB 0.494 63.706 63.200 0.019 0.000 1.080 192 S HN 0.619 nan 8.310 nan 0.000 0.481 193 H N 1.477 120.555 119.070 0.012 0.000 2.521 193 H HA -0.047 4.510 4.556 0.000 0.000 0.286 193 H C 1.457 176.787 175.328 0.004 0.000 1.034 193 H CA 1.621 57.672 56.048 0.005 0.000 1.278 193 H CB -0.465 29.289 29.762 -0.013 0.000 1.386 193 H HN 0.590 nan 8.280 nan 0.000 0.567 194 T N -2.361 111.911 114.554 -0.471 0.000 3.044 194 T HA 0.477 4.827 4.350 0.000 0.000 0.250 194 T C 1.144 175.876 174.700 0.054 0.000 1.081 194 T CA 0.094 62.021 62.100 -0.287 0.000 1.040 194 T CB -0.198 68.463 68.868 -0.344 0.000 0.962 194 T HN 0.520 nan 8.240 nan 0.000 0.506 195 A N 2.756 125.608 122.820 0.053 0.000 2.386 195 A HA 0.539 4.860 4.320 0.000 0.000 0.246 195 A C -2.272 175.394 177.584 0.137 0.000 1.089 195 A CA -1.261 50.825 52.037 0.083 0.000 0.790 195 A CB -0.465 18.555 19.000 0.033 0.000 1.042 195 A HN 0.281 nan 8.150 nan 0.000 0.497 196 P HA 0.072 nan 4.420 nan 0.000 0.267 196 P C -0.494 176.856 177.300 0.083 0.000 1.200 196 P CA 0.091 63.244 63.100 0.087 0.000 0.772 196 P CB 0.377 32.069 31.700 -0.014 0.000 0.855 197 Q N 1.969 121.846 119.800 0.128 0.000 2.293 197 Q HA 0.374 4.714 4.340 0.000 0.000 0.251 197 Q C -1.375 174.542 176.000 -0.138 0.000 0.930 197 Q CA -0.515 55.316 55.803 0.047 0.000 0.893 197 Q CB 0.608 29.424 28.738 0.130 0.000 1.215 197 Q HN 0.164 nan 8.270 nan 0.000 0.425 198 V N 4.747 124.558 119.914 -0.172 0.000 2.495 198 V HA 0.420 4.540 4.120 0.000 0.000 0.298 198 V C -0.769 175.272 176.094 -0.088 0.000 1.031 198 V CA -0.825 61.283 62.300 -0.320 0.000 0.871 198 V CB 1.512 33.065 31.823 -0.450 0.000 0.988 198 V HN 0.687 nan 8.190 nan 0.000 0.432 199 L N 4.800 125.999 121.223 -0.041 0.000 2.342 199 L HA 0.684 5.024 4.340 0.000 0.000 0.271 199 L C -0.815 176.193 176.870 0.229 0.000 1.008 199 L CA -0.340 54.552 54.840 0.086 0.000 0.818 199 L CB 1.631 43.725 42.059 0.058 0.000 1.296 199 L HN 0.609 nan 8.230 nan 0.000 0.427 200 F N 1.266 121.267 119.950 0.084 0.000 2.574 200 F HA 0.695 5.222 4.527 0.000 0.000 0.313 200 F C -0.565 175.337 175.800 0.170 0.000 1.130 200 F CA -0.446 57.645 58.000 0.151 0.000 0.936 200 F CB 2.073 41.171 39.000 0.163 0.000 1.219 200 F HN 0.378 nan 8.300 nan 0.000 0.445 201 S N 3.715 119.061 115.700 -0.590 0.000 2.526 201 S HA 0.511 4.981 4.470 0.000 0.000 0.293 201 S C -1.964 172.264 174.600 -0.620 0.000 1.092 201 S CA -0.394 57.536 58.200 -0.449 0.000 0.980 201 S CB 0.721 63.847 63.200 -0.124 0.000 1.048 201 S HN 0.860 nan 8.310 nan 0.000 0.483 202 H N 2.970 121.776 119.070 -0.440 0.000 2.459 202 H HA 0.556 5.112 4.556 0.000 0.000 0.332 202 H C 0.813 176.144 175.328 0.005 0.000 1.094 202 H CA 0.182 56.104 56.048 -0.209 0.000 1.224 202 H CB 0.782 30.477 29.762 -0.110 0.000 1.449 202 H HN 0.894 nan 8.280 nan 0.000 0.484 203 R N 2.045 122.381 120.500 -0.273 0.000 3.953 203 R HA -0.166 4.174 4.340 0.000 0.000 0.448 203 R C -1.006 175.306 176.300 0.020 0.000 1.016 203 R CA 1.852 57.812 56.100 -0.234 0.000 1.398 203 R CB -0.907 29.051 30.300 -0.571 0.000 2.021 203 R HN 0.784 nan 8.270 nan 0.000 0.538 204 E N 0.843 121.091 120.200 0.080 0.000 2.263 204 E HA 0.325 4.675 4.350 0.000 0.000 0.268 204 E C -2.600 173.811 176.600 -0.315 0.000 0.884 204 E CA -1.950 54.431 56.400 -0.032 0.000 0.766 204 E CB 2.391 32.040 29.700 -0.085 0.000 1.196 204 E HN 0.102 nan 8.360 nan 0.000 0.416 205 P HA 0.086 nan 4.420 nan 0.000 0.268 205 P C -2.284 174.648 177.300 -0.614 0.000 1.208 205 P CA -0.753 61.593 63.100 -1.256 0.000 0.777 205 P CB -0.171 31.031 31.700 -0.829 0.000 0.875 213 D N 1.359 121.820 120.400 0.101 0.000 2.344 213 D HA 0.491 5.131 4.640 0.000 0.000 0.242 213 D C 0.937 177.310 176.300 0.122 0.000 1.159 213 D CA 0.476 54.537 54.000 0.102 0.000 0.859 213 D CB -0.450 40.422 40.800 0.121 0.000 0.925 213 D HN 0.909 nan 8.370 nan 0.000 0.510 214 A N 0.982 123.860 122.820 0.096 0.000 2.558 214 A HA 0.282 4.602 4.320 0.000 0.000 0.262 214 A C 1.034 178.700 177.584 0.136 0.000 1.049 214 A CA 0.150 52.256 52.037 0.115 0.000 0.804 214 A CB -0.307 18.657 19.000 -0.060 0.000 0.957 214 A HN 0.325 nan 8.150 nan 0.000 0.520 215 A N 2.805 125.755 122.820 0.217 0.000 2.292 215 A HA 0.648 4.968 4.320 0.000 0.000 0.265 215 A C 0.203 177.915 177.584 0.213 0.000 1.133 215 A CA 0.013 52.155 52.037 0.175 0.000 0.807 215 A CB 0.368 19.459 19.000 0.151 0.000 1.102 215 A HN 1.428 nan 8.150 nan 0.000 0.502 216 V N -1.184 118.817 119.914 0.145 0.000 2.971 216 V HA 0.813 4.933 4.120 0.000 0.000 0.309 216 V C 0.181 176.329 176.094 0.090 0.000 1.130 216 V CA 0.192 62.569 62.300 0.129 0.000 0.964 216 V CB 1.787 33.648 31.823 0.062 0.000 1.029 216 V HN 1.862 nan 8.190 nan 0.000 0.427 217 G N 1.004 109.845 108.800 0.069 0.000 2.384 217 G HA2 0.318 4.278 3.960 0.000 0.000 0.300 217 G HA3 0.318 4.278 3.960 0.000 0.000 0.300 217 G C -0.503 174.413 174.900 0.027 0.000 1.582 217 G CA -0.496 44.634 45.100 0.050 0.000 0.875 217 G HN 0.535 nan 8.290 nan 0.000 0.628 218 D N 0.030 120.456 120.400 0.044 0.000 2.351 218 D HA -0.078 4.562 4.640 0.000 0.000 0.216 218 D C 1.282 177.746 176.300 0.273 0.000 0.968 218 D CA 1.077 55.132 54.000 0.091 0.000 0.899 218 D CB 0.366 41.235 40.800 0.114 0.000 0.907 218 D HN 0.345 nan 8.370 nan 0.000 0.514 219 N N -0.499 118.343 118.700 0.237 0.000 2.184 219 N HA 0.125 4.865 4.740 0.000 0.000 0.206 219 N C -0.383 175.369 175.510 0.403 0.000 1.151 219 N CA -0.139 53.114 53.050 0.338 0.000 0.878 219 N CB 0.859 39.495 38.487 0.248 0.000 1.014 219 N HN 0.003 nan 8.380 nan 0.000 0.512 220 I N 0.328 121.058 120.570 0.267 0.000 2.385 220 I HA 0.486 4.656 4.170 0.000 0.000 0.294 220 I C 0.824 177.080 176.117 0.231 0.000 0.988 220 I CA -0.673 60.715 61.300 0.147 0.000 1.265 220 I CB 1.396 39.384 38.000 -0.020 0.000 1.388 220 I HN -0.079 nan 8.210 nan 0.000 0.480 221 G N 4.997 113.942 108.800 0.242 0.000 2.566 221 G HA2 0.598 4.558 3.960 0.000 0.000 0.311 221 G HA3 0.598 4.558 3.960 0.000 0.000 0.311 221 G C -1.750 173.252 174.900 0.169 0.000 1.322 221 G CA -0.340 45.033 45.100 0.455 0.000 0.969 221 G HN 0.311 nan 8.290 nan 0.000 0.490 222 Y N 1.502 121.982 120.300 0.300 0.000 2.356 222 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 222 Y C 0.035 176.192 175.900 0.429 0.000 0.958 222 Y CA -0.667 57.613 58.100 0.300 0.000 1.196 222 Y CB 1.637 40.171 38.460 0.124 0.000 1.137 222 Y HN 0.280 nan 8.280 nan 0.000 0.485 223 I N 2.878 123.841 120.570 0.655 0.000 2.359 223 I HA 0.357 4.528 4.170 0.000 0.000 0.294 223 I C 0.072 176.446 176.117 0.427 0.000 0.987 223 I CA -0.157 61.492 61.300 0.583 0.000 1.225 223 I CB 1.685 40.039 38.000 0.591 0.000 1.366 223 I HN 0.487 nan 8.210 nan 0.000 0.466 224 T N 6.335 121.034 114.554 0.241 0.000 2.786 224 T HA 0.517 4.867 4.350 0.000 0.000 0.283 224 T C -0.714 174.001 174.700 0.025 0.000 0.992 224 T CA -0.271 61.922 62.100 0.153 0.000 0.954 224 T CB 0.261 69.182 68.868 0.088 0.000 0.934 224 T HN 0.052 nan 8.240 nan 0.000 0.440 225 F N 2.449 122.370 119.950 -0.048 0.000 2.427 225 F HA 0.503 5.030 4.527 0.000 0.000 0.346 225 F C 0.088 175.837 175.800 -0.085 0.000 1.120 225 F CA -0.870 57.076 58.000 -0.090 0.000 1.033 225 F CB 1.463 40.390 39.000 -0.122 0.000 1.126 225 F HN 0.189 nan 8.300 nan 0.000 0.462 226 V N 6.240 126.150 119.914 -0.005 0.000 2.294 226 V HA 0.291 4.412 4.120 0.000 0.000 0.272 226 V C -0.086 175.892 176.094 -0.194 0.000 1.027 226 V CA -0.634 61.583 62.300 -0.138 0.000 0.823 226 V CB 0.721 32.413 31.823 -0.218 0.000 1.030 226 V HN 0.498 nan 8.190 nan 0.000 0.457 227 L N 5.508 126.638 121.223 -0.156 0.000 2.292 227 L HA 0.563 4.903 4.340 0.000 0.000 0.284 227 L C -0.386 176.373 176.870 -0.185 0.000 1.065 227 L CA -0.052 54.749 54.840 -0.065 0.000 0.806 227 L CB 0.856 42.865 42.059 -0.083 0.000 1.175 227 L HN 0.397 nan 8.230 nan 0.000 0.431 228 F N 2.826 122.906 119.950 0.218 0.000 2.450 228 F HA 0.371 4.898 4.527 0.000 0.000 0.328 228 F C -1.279 174.420 175.800 -0.170 0.000 1.068 228 F CA -1.677 56.312 58.000 -0.019 0.000 1.007 228 F CB 0.598 39.548 39.000 -0.084 0.000 1.251 228 F HN 0.326 nan 8.300 nan 0.000 0.492 229 P HA -0.232 nan 4.420 nan 0.000 0.217 229 P C 1.176 178.415 177.300 -0.102 0.000 1.148 229 P CA 1.875 64.956 63.100 -0.031 0.000 0.834 229 P CB -0.030 31.677 31.700 0.012 0.000 0.783 230 R N -1.765 118.613 120.500 -0.204 0.000 2.280 230 R HA -0.084 4.256 4.340 0.000 0.000 0.207 230 R C 1.536 177.683 176.300 -0.255 0.000 1.043 230 R CA 1.352 57.294 56.100 -0.263 0.000 1.006 230 R CB -0.877 29.208 30.300 -0.357 0.000 0.885 230 R HN 0.305 nan 8.270 nan 0.000 0.467 231 H N -0.092 118.961 119.070 -0.027 0.000 2.639 231 H HA 0.117 4.673 4.556 0.000 0.000 0.267 231 H C 1.283 176.490 175.328 -0.203 0.000 0.958 231 H CA 1.433 57.436 56.048 -0.074 0.000 1.221 231 H CB 0.804 30.533 29.762 -0.055 0.000 1.446 231 H HN 0.445 nan 8.280 nan 0.000 0.512 232 T N -0.801 113.617 114.554 -0.227 0.000 3.054 232 T HA 0.015 4.365 4.350 0.000 0.000 0.255 232 T C 0.735 175.385 174.700 -0.083 0.000 1.035 232 T CA -0.455 61.358 62.100 -0.479 0.000 0.941 232 T CB -0.300 67.995 68.868 -0.954 0.000 1.026 232 T HN 0.259 nan 8.240 nan 0.000 0.533 233 N N 1.623 120.308 118.700 -0.026 0.000 2.371 233 N HA 0.426 5.166 4.740 0.000 0.000 0.243 233 N C 1.547 177.103 175.510 0.078 0.000 1.287 233 N CA 0.141 53.212 53.050 0.035 0.000 0.911 233 N CB 0.430 38.925 38.487 0.013 0.000 1.142 233 N HN 0.053 nan 8.380 nan 0.000 0.451 234 A N 0.251 123.121 122.820 0.082 0.000 2.042 234 A HA -0.246 4.074 4.320 0.000 0.000 0.222 234 A C 2.242 179.871 177.584 0.074 0.000 1.167 234 A CA 2.114 54.203 52.037 0.087 0.000 0.649 234 A CB -1.258 17.783 19.000 0.068 0.000 0.809 234 A HN 0.781 nan 8.150 nan 0.000 0.457 235 S N -1.406 114.328 115.700 0.057 0.000 2.414 235 S HA 0.219 4.689 4.470 0.000 0.000 0.227 235 S C 1.788 176.423 174.600 0.057 0.000 1.022 235 S CA 1.267 59.496 58.200 0.049 0.000 0.958 235 S CB -0.209 63.010 63.200 0.033 0.000 0.797 235 S HN 0.832 nan 8.310 nan 0.000 0.493 236 A N 0.610 123.469 122.820 0.066 0.000 2.229 236 A HA 0.403 4.723 4.320 0.000 0.000 0.211 236 A C 1.847 179.498 177.584 0.111 0.000 1.193 236 A CA 0.016 52.100 52.037 0.078 0.000 0.879 236 A CB -0.285 18.760 19.000 0.075 0.000 0.911 236 A HN 0.458 nan 8.150 nan 0.000 0.492 237 R N 0.763 121.351 120.500 0.147 0.000 2.191 237 R HA -0.249 4.091 4.340 0.000 0.000 0.248 237 R C 1.447 177.869 176.300 0.203 0.000 1.127 237 R CA 2.374 58.627 56.100 0.255 0.000 0.943 237 R CB -0.450 30.008 30.300 0.264 0.000 0.891 237 R HN 0.524 nan 8.270 nan 0.000 0.439 238 D N -0.631 119.848 120.400 0.131 0.000 2.097 238 D HA -0.161 4.479 4.640 0.000 0.000 0.195 238 D C 1.607 177.954 176.300 0.078 0.000 0.989 238 D CA 1.426 55.483 54.000 0.095 0.000 0.827 238 D CB -0.504 40.344 40.800 0.081 0.000 0.966 238 D HN 0.265 nan 8.370 nan 0.000 0.456 239 N N 0.205 118.949 118.700 0.074 0.000 2.120 239 N HA -0.135 4.605 4.740 0.000 0.000 0.188 239 N C 1.647 177.179 175.510 0.037 0.000 1.024 239 N CA 1.955 55.038 53.050 0.055 0.000 0.852 239 N CB -0.096 38.422 38.487 0.052 0.000 1.003 239 N HN -0.066 nan 8.380 nan 0.000 0.424 240 T N 0.574 115.164 114.554 0.059 0.000 2.684 240 T HA -0.102 4.248 4.350 0.000 0.000 0.267 240 T C 1.865 176.541 174.700 -0.039 0.000 1.036 240 T CA 1.401 63.521 62.100 0.032 0.000 1.148 240 T CB -0.323 68.609 68.868 0.108 0.000 0.863 240 T HN 0.243 nan 8.240 nan 0.000 0.436 241 I N 1.420 121.978 120.570 -0.019 0.000 2.226 241 I HA -0.193 3.977 4.170 0.000 0.000 0.245 241 I C 2.378 178.466 176.117 -0.049 0.000 1.100 241 I CA 0.916 62.103 61.300 -0.188 0.000 1.374 241 I CB -0.385 37.559 38.000 -0.094 0.000 1.057 241 I HN 0.188 nan 8.210 nan 0.000 0.413 242 N N 0.877 119.602 118.700 0.042 0.000 2.149 242 N HA -0.141 4.599 4.740 0.000 0.000 0.188 242 N C 1.896 177.426 175.510 0.032 0.000 1.019 242 N CA 1.330 54.461 53.050 0.135 0.000 0.857 242 N CB -0.334 38.203 38.487 0.084 0.000 0.997 242 N HN 0.334 nan 8.380 nan 0.000 0.426 243 L N -0.165 121.018 121.223 -0.066 0.000 2.034 243 L HA -0.041 4.299 4.340 0.000 0.000 0.203 243 L C 2.185 178.907 176.870 -0.246 0.000 1.074 243 L CA 0.463 55.206 54.840 -0.161 0.000 0.748 243 L CB -0.386 41.588 42.059 -0.142 0.000 0.905 243 L HN 0.026 nan 8.230 nan 0.000 0.439 244 I N 0.003 120.406 120.570 -0.278 0.000 2.194 244 I HA -0.347 3.823 4.170 0.000 0.000 0.246 244 I C 2.636 178.633 176.117 -0.200 0.000 1.093 244 I CA 1.663 62.750 61.300 -0.355 0.000 1.355 244 I CB -0.493 37.238 38.000 -0.449 0.000 1.046 244 I HN 0.406 nan 8.210 nan 0.000 0.413 245 H N -1.073 117.812 119.070 -0.308 0.000 2.556 245 H HA 0.038 4.594 4.556 0.000 0.000 0.268 245 H C 1.476 176.592 175.328 -0.354 0.000 0.996 245 H CA 1.432 57.321 56.048 -0.266 0.000 1.157 245 H CB -0.504 29.074 29.762 -0.305 0.000 1.355 245 H HN 0.475 nan 8.280 nan 0.000 0.597 246 T N -3.712 110.437 114.554 -0.676 0.000 2.985 246 T HA -0.004 4.346 4.350 0.000 0.000 0.254 246 T C 1.599 176.025 174.700 -0.456 0.000 1.021 246 T CA -0.249 61.468 62.100 -0.639 0.000 0.957 246 T CB -0.794 67.745 68.868 -0.548 0.000 1.047 246 T HN 0.178 nan 8.240 nan 0.000 0.511 247 F N 3.456 123.065 119.950 -0.569 0.000 2.045 247 F HA -0.175 4.353 4.527 0.000 0.000 0.297 247 F C 2.568 178.079 175.800 -0.481 0.000 1.114 247 F CA 1.928 59.602 58.000 -0.544 0.000 1.207 247 F CB -0.282 38.243 39.000 -0.791 0.000 0.964 247 F HN 0.045 nan 8.300 nan 0.000 0.486 248 R N 0.871 120.820 120.500 -0.918 0.000 2.096 248 R HA -0.200 4.140 4.340 0.000 0.000 0.240 248 R C 1.880 177.901 176.300 -0.465 0.000 1.139 248 R CA 2.388 58.040 56.100 -0.747 0.000 0.952 248 R CB -1.262 28.676 30.300 -0.604 0.000 0.854 248 R HN 0.398 nan 8.270 nan 0.000 0.436 249 D N -0.753 119.373 120.400 -0.456 0.000 2.224 249 D HA -0.164 4.476 4.640 0.000 0.000 0.205 249 D C 1.665 177.745 176.300 -0.367 0.000 0.965 249 D CA 0.764 54.503 54.000 -0.434 0.000 0.852 249 D CB -0.303 40.086 40.800 -0.685 0.000 0.947 249 D HN 0.305 nan 8.370 nan 0.000 0.494 250 Y N 1.483 121.488 120.300 -0.492 0.000 2.200 250 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 250 Y C 2.150 177.896 175.900 -0.256 0.000 1.137 250 Y CA 0.966 58.889 58.100 -0.295 0.000 1.163 250 Y CB -0.299 38.022 38.460 -0.231 0.000 0.988 250 Y HN -0.094 nan 8.280 nan 0.000 0.518 251 L N -0.359 120.571 121.223 -0.487 0.000 2.056 251 L HA -0.214 4.126 4.340 0.000 0.000 0.207 251 L C 2.308 178.837 176.870 -0.569 0.000 1.078 251 L CA 2.030 56.506 54.840 -0.607 0.000 0.749 251 L CB -0.983 40.583 42.059 -0.822 0.000 0.901 251 L HN 0.311 nan 8.230 nan 0.000 0.433 252 H N -2.220 116.623 119.070 -0.379 0.000 2.470 252 H HA -0.133 4.423 4.556 0.000 0.000 0.289 252 H C 1.939 177.113 175.328 -0.256 0.000 1.033 252 H CA 1.607 57.490 56.048 -0.275 0.000 1.331 252 H CB -0.106 29.517 29.762 -0.233 0.000 1.414 252 H HN 0.486 nan 8.280 nan 0.000 0.545 253 Y N 1.640 121.731 120.300 -0.349 0.000 2.145 253 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 253 Y C 2.438 178.029 175.900 -0.514 0.000 1.145 253 Y CA 1.523 59.369 58.100 -0.424 0.000 1.148 253 Y CB -0.516 37.617 38.460 -0.545 0.000 0.981 253 Y HN 0.166 nan 8.280 nan 0.000 0.507 254 H N -0.151 118.515 119.070 -0.673 0.000 2.428 254 H HA -0.049 4.507 4.556 0.000 0.000 0.296 254 H C 2.455 177.367 175.328 -0.694 0.000 1.062 254 H CA 1.718 57.277 56.048 -0.815 0.000 1.350 254 H CB -0.149 29.077 29.762 -0.892 0.000 1.403 254 H HN 0.423 nan 8.280 nan 0.000 0.533 255 I N 0.781 121.005 120.570 -0.577 0.000 2.226 255 I HA -0.255 3.915 4.170 0.000 0.000 0.245 255 I C 2.303 178.311 176.117 -0.183 0.000 1.100 255 I CA 1.267 62.352 61.300 -0.358 0.000 1.374 255 I CB -0.050 37.803 38.000 -0.245 0.000 1.057 255 I HN 0.134 nan 8.210 nan 0.000 0.413 256 K N -0.144 120.137 120.400 -0.198 0.000 2.097 256 K HA -0.125 4.195 4.320 0.000 0.000 0.205 256 K C 2.142 178.641 176.600 -0.168 0.000 1.050 256 K CA 1.350 57.555 56.287 -0.136 0.000 0.938 256 K CB -0.240 32.209 32.500 -0.086 0.000 0.718 256 K HN 0.370 nan 8.250 nan 0.000 0.442 257 C N 0.254 119.383 119.300 -0.285 0.000 2.448 257 C HA -0.019 4.441 4.460 0.000 0.000 0.280 257 C C 2.934 177.873 174.990 -0.085 0.000 1.398 257 C CA 0.575 59.453 59.018 -0.235 0.000 1.774 257 C CB -0.637 26.844 27.740 -0.433 0.000 1.888 257 C HN 0.508 nan 8.230 nan 0.000 0.519 258 S N 0.544 116.214 115.700 -0.051 0.000 2.368 258 S HA -0.136 4.334 4.470 0.000 0.000 0.224 258 S C 1.924 176.533 174.600 0.015 0.000 1.029 258 S CA 1.332 59.576 58.200 0.073 0.000 0.988 258 S CB -0.146 63.164 63.200 0.183 0.000 0.838 258 S HN 0.651 nan 8.310 nan 0.000 0.462 259 K N 0.772 121.122 120.400 -0.084 0.000 2.211 259 K HA 0.060 4.380 4.320 0.000 0.000 0.203 259 K C 2.283 178.632 176.600 -0.417 0.000 1.050 259 K CA 0.939 57.088 56.287 -0.230 0.000 0.945 259 K CB -0.262 32.108 32.500 -0.218 0.000 0.732 259 K HN 0.421 nan 8.250 nan 0.000 0.451 260 A N 0.829 123.521 122.820 -0.214 0.000 1.898 260 A HA -0.195 4.125 4.320 0.000 0.000 0.216 260 A C 2.043 179.598 177.584 -0.049 0.000 1.181 260 A CA 1.145 53.108 52.037 -0.123 0.000 0.620 260 A CB -0.679 18.310 19.000 -0.018 0.000 0.819 260 A HN 0.386 nan 8.150 nan 0.000 0.442 261 Y N 0.737 120.983 120.300 -0.089 0.000 2.181 261 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 261 Y C 1.988 177.865 175.900 -0.037 0.000 1.146 261 Y CA 1.323 59.395 58.100 -0.045 0.000 1.164 261 Y CB -0.187 38.249 38.460 -0.041 0.000 0.982 261 Y HN 0.229 nan 8.280 nan 0.000 0.515 262 I N 0.301 120.710 120.570 -0.267 0.000 2.208 262 I HA -0.358 3.813 4.170 0.000 0.000 0.245 262 I C 2.351 178.354 176.117 -0.191 0.000 1.097 262 I CA 1.796 62.929 61.300 -0.277 0.000 1.363 262 I CB -1.659 36.258 38.000 -0.138 0.000 1.051 262 I HN 0.432 nan 8.210 nan 0.000 0.413 263 H N 0.351 119.328 119.070 -0.154 0.000 2.352 263 H HA -0.168 4.388 4.556 0.000 0.000 0.299 263 H C 2.325 177.560 175.328 -0.155 0.000 1.097 263 H CA 1.950 57.929 56.048 -0.116 0.000 1.311 263 H CB 0.029 29.753 29.762 -0.064 0.000 1.377 263 H HN 0.456 nan 8.280 nan 0.000 0.504 264 T N -0.568 113.938 114.554 -0.080 0.000 2.788 264 T HA -0.152 4.198 4.350 0.000 0.000 0.268 264 T C 1.977 176.562 174.700 -0.192 0.000 1.044 264 T CA 0.975 63.000 62.100 -0.125 0.000 1.139 264 T CB -0.108 68.684 68.868 -0.126 0.000 0.867 264 T HN 0.290 nan 8.240 nan 0.000 0.454 265 R N 0.446 120.748 120.500 -0.331 0.000 2.073 265 R HA 0.104 4.444 4.340 0.000 0.000 0.234 265 R C 2.785 178.989 176.300 -0.160 0.000 1.134 265 R CA 1.749 57.687 56.100 -0.270 0.000 0.952 265 R CB -0.440 29.664 30.300 -0.328 0.000 0.850 265 R HN 0.463 nan 8.270 nan 0.000 0.433 266 M N -0.182 119.350 119.600 -0.114 0.000 2.159 266 M HA -0.158 4.322 4.480 0.000 0.000 0.263 266 M C 2.183 178.437 176.300 -0.077 0.000 1.063 266 M CA 1.636 56.895 55.300 -0.068 0.000 1.110 266 M CB -0.288 32.309 32.600 -0.005 0.000 1.374 266 M HN 0.096 nan 8.290 nan 0.000 0.411 267 R N 0.201 120.657 120.500 -0.073 0.000 2.092 267 R HA -0.044 4.296 4.340 0.000 0.000 0.231 267 R C 2.387 178.637 176.300 -0.083 0.000 1.119 267 R CA 1.386 57.446 56.100 -0.067 0.000 0.970 267 R CB -0.448 29.820 30.300 -0.054 0.000 0.864 267 R HN 0.366 nan 8.270 nan 0.000 0.440 268 A N 1.262 124.022 122.820 -0.101 0.000 1.897 268 A HA -0.168 4.152 4.320 0.000 0.000 0.215 268 A C 2.045 179.527 177.584 -0.170 0.000 1.181 268 A CA 1.313 53.283 52.037 -0.111 0.000 0.620 268 A CB -0.201 18.738 19.000 -0.102 0.000 0.821 268 A HN 0.039 nan 8.150 nan 0.000 0.443 269 K N -0.453 119.815 120.400 -0.221 0.000 2.025 269 K HA -0.055 4.265 4.320 0.000 0.000 0.207 269 K C 2.052 178.346 176.600 -0.509 0.000 1.049 269 K CA 2.147 58.191 56.287 -0.405 0.000 0.933 269 K CB -0.846 31.431 32.500 -0.370 0.000 0.714 269 K HN 0.401 nan 8.250 nan 0.000 0.438 270 T N -0.268 114.144 114.554 -0.237 0.000 2.708 270 T HA -0.160 4.190 4.350 0.000 0.000 0.266 270 T C 1.905 176.580 174.700 -0.042 0.000 1.037 270 T CA 1.686 63.748 62.100 -0.062 0.000 1.146 270 T CB -0.562 68.311 68.868 0.008 0.000 0.865 270 T HN 0.357 nan 8.240 nan 0.000 0.435 271 S N 0.898 116.554 115.700 -0.074 0.000 2.370 271 S HA -0.196 4.274 4.470 0.000 0.000 0.226 271 S C 1.756 176.330 174.600 -0.043 0.000 1.033 271 S CA 1.622 59.797 58.200 -0.042 0.000 1.011 271 S CB -0.582 62.589 63.200 -0.050 0.000 0.852 271 S HN 0.366 nan 8.310 nan 0.000 0.457 272 D N 0.517 120.844 120.400 -0.123 0.000 2.097 272 D HA -0.054 4.586 4.640 0.000 0.000 0.195 272 D C 1.685 177.995 176.300 0.017 0.000 0.989 272 D CA 1.215 55.150 54.000 -0.109 0.000 0.827 272 D CB -0.608 40.054 40.800 -0.231 0.000 0.966 272 D HN 0.560 nan 8.370 nan 0.000 0.456 273 F N 0.585 120.530 119.950 -0.009 0.000 2.126 273 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 273 F C 2.370 178.165 175.800 -0.007 0.000 1.096 273 F CA 0.263 58.258 58.000 -0.008 0.000 1.255 273 F CB -0.151 38.844 39.000 -0.009 0.000 0.997 273 F HN -0.052 nan 8.300 nan 0.000 0.479 274 L N -0.137 121.195 121.223 0.181 0.000 2.131 274 L HA -0.214 4.126 4.340 0.000 0.000 0.210 274 L C 2.262 179.172 176.870 0.068 0.000 1.092 274 L CA 1.286 56.184 54.840 0.097 0.000 0.759 274 L CB -0.607 41.489 42.059 0.062 0.000 0.903 274 L HN 0.126 nan 8.230 nan 0.000 0.435 275 K N -0.137 120.301 120.400 0.063 0.000 2.001 275 K HA -0.123 4.197 4.320 0.000 0.000 0.208 275 K C 2.076 178.706 176.600 0.050 0.000 1.048 275 K CA 1.208 57.521 56.287 0.042 0.000 0.932 275 K CB -0.222 32.295 32.500 0.028 0.000 0.715 275 K HN 0.056 nan 8.250 nan 0.000 0.437 276 V N 1.987 121.948 119.914 0.077 0.000 2.392 276 V HA -0.252 3.868 4.120 0.000 0.000 0.249 276 V C 2.244 178.367 176.094 0.048 0.000 1.059 276 V CA 1.571 63.914 62.300 0.071 0.000 1.051 276 V CB -0.397 31.494 31.823 0.112 0.000 0.658 276 V HN 0.309 nan 8.190 nan 0.000 0.455 277 L N 0.036 121.290 121.223 0.051 0.000 2.056 277 L HA -0.139 4.201 4.340 0.000 0.000 0.207 277 L C 2.404 179.285 176.870 0.019 0.000 1.078 277 L CA 1.461 56.316 54.840 0.026 0.000 0.749 277 L CB -0.521 41.552 42.059 0.023 0.000 0.901 277 L HN 0.409 nan 8.230 nan 0.000 0.433 278 N N -0.004 118.710 118.700 0.024 0.000 2.453 278 N HA -0.118 4.622 4.740 0.000 0.000 0.183 278 N C 1.601 177.119 175.510 0.014 0.000 1.041 278 N CA 0.738 53.798 53.050 0.017 0.000 0.900 278 N CB -0.071 38.426 38.487 0.017 0.000 0.961 278 N HN 0.339 nan 8.380 nan 0.000 0.443 279 R N 0.341 120.851 120.500 0.017 0.000 2.307 279 R HA 0.151 4.491 4.340 0.000 0.000 0.199 279 R C 1.455 177.761 176.300 0.010 0.000 1.000 279 R CA 0.268 56.376 56.100 0.014 0.000 1.023 279 R CB 0.135 30.446 30.300 0.018 0.000 0.908 279 R HN 0.105 nan 8.270 nan 0.000 0.473 280 A N 1.022 123.847 122.820 0.009 0.000 2.218 280 A HA 0.048 4.368 4.320 0.000 0.000 0.209 280 A C 0.560 178.146 177.584 0.003 0.000 1.168 280 A CA 0.038 52.078 52.037 0.005 0.000 0.804 280 A CB 0.106 19.107 19.000 0.002 0.000 0.834 280 A HN 0.103 nan 8.150 nan 0.000 0.482 281 R N 1.059 121.562 120.500 0.004 0.000 2.340 281 R HA 0.393 4.733 4.340 0.000 0.000 0.300 281 R C -2.133 174.168 176.300 0.003 0.000 1.069 281 R CA -1.505 54.597 56.100 0.003 0.000 0.984 281 R CB -0.093 30.209 30.300 0.004 0.000 1.003 281 R HN 0.174 nan 8.270 nan 0.000 0.459 282 P HA 0.000 nan 4.420 nan 0.000 0.216 282 P CA 0.000 63.101 63.100 0.002 0.000 0.800 282 P CB 0.000 31.701 31.700 0.001 0.000 0.726