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 2z7e_1_C DATA FIRST_RESID 2 DATA SEQUENCE SFEYNEKVLD HFLNPRNVGV LEDANGVGQc GNPACGAAML FTIKVNPEND DATA SEQUENCE VIEDVRFKTF GcGSAIAVSS MLTEMVKGKP IQYALNLTYK DIFEELGGLP DATA SEQUENCE PQKIHcTNLG LETLHVAIKD YLMKQGRVEE ASKIPDc 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.657 174.600 0.095 0.000 1.055 2 S CA 0.000 58.248 58.200 0.079 0.000 1.107 2 S CB 0.000 63.243 63.200 0.072 0.000 0.593 3 F N 2.353 122.322 119.950 0.033 0.000 2.456 3 F HA 0.608 5.135 4.527 -0.001 0.000 0.358 3 F C 0.034 175.868 175.800 0.056 0.000 1.095 3 F CA 0.168 58.192 58.000 0.040 0.000 1.216 3 F CB 0.744 39.769 39.000 0.043 0.000 1.125 3 F HN 0.450 nan 8.300 nan 0.000 0.549 4 E N 5.881 125.585 120.200 -0.826 0.000 2.210 4 E HA 0.080 4.430 4.350 -0.001 0.000 0.266 4 E C -1.557 174.669 176.600 -0.624 0.000 0.883 4 E CA -0.806 55.307 56.400 -0.477 0.000 0.761 4 E CB 1.750 31.307 29.700 -0.238 0.000 1.156 4 E HN 0.675 nan 8.360 nan 0.000 0.412 5 Y N 2.635 122.761 120.300 -0.289 0.000 2.511 5 Y HA -0.060 4.490 4.550 -0.000 0.000 0.332 5 Y C 0.872 176.704 175.900 -0.114 0.000 1.177 5 Y CA 1.039 59.075 58.100 -0.107 0.000 1.422 5 Y CB 0.157 38.639 38.460 0.038 0.000 1.271 5 Y HN 0.735 nan 8.280 nan 0.000 0.550 6 N N 2.775 121.239 118.700 -0.392 0.000 2.776 6 N HA -0.264 4.476 4.740 -0.001 0.000 0.250 6 N C 0.727 176.165 175.510 -0.120 0.000 1.112 6 N CA 0.562 53.486 53.050 -0.210 0.000 0.733 6 N CB -0.338 38.122 38.487 -0.045 0.000 1.097 6 N HN 0.724 nan 8.380 nan 0.000 0.558 7 E N 1.085 121.180 120.200 -0.176 0.000 2.058 7 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 7 E C 1.857 178.436 176.600 -0.035 0.000 0.997 7 E CA 1.242 57.571 56.400 -0.118 0.000 0.801 7 E CB -0.011 29.585 29.700 -0.173 0.000 0.746 7 E HN 0.485 nan 8.360 nan 0.000 0.450 8 K N 0.493 120.882 120.400 -0.019 0.000 1.978 8 K HA -0.154 4.165 4.320 -0.001 0.000 0.214 8 K C 2.208 178.916 176.600 0.181 0.000 1.049 8 K CA 1.757 58.098 56.287 0.089 0.000 0.939 8 K CB -0.098 32.446 32.500 0.073 0.000 0.721 8 K HN -0.063 nan 8.250 nan 0.000 0.441 9 V N 1.777 121.745 119.914 0.089 0.000 2.332 9 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 9 V C 2.341 178.529 176.094 0.156 0.000 1.055 9 V CA 1.760 64.120 62.300 0.100 0.000 1.038 9 V CB -0.544 31.294 31.823 0.024 0.000 0.651 9 V HN 0.319 nan 8.190 nan 0.000 0.450 10 L N -0.185 121.101 121.223 0.105 0.000 2.093 10 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 10 L C 2.402 179.377 176.870 0.176 0.000 1.085 10 L CA 1.532 56.459 54.840 0.144 0.000 0.755 10 L CB -0.727 41.376 42.059 0.074 0.000 0.904 10 L HN 0.346 nan 8.230 nan 0.000 0.435 11 D N -1.214 119.245 120.400 0.098 0.000 2.149 11 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 11 D C 2.080 178.385 176.300 0.008 0.000 0.972 11 D CA 1.081 55.095 54.000 0.022 0.000 0.835 11 D CB -0.166 40.602 40.800 -0.052 0.000 0.966 11 D HN 0.415 nan 8.370 nan 0.000 0.476 12 H N -0.891 118.228 119.070 0.081 0.000 2.495 12 H HA -0.068 4.487 4.556 -0.001 0.000 0.287 12 H C 1.801 177.214 175.328 0.142 0.000 1.033 12 H CA 0.489 56.590 56.048 0.087 0.000 1.307 12 H CB 0.020 29.822 29.762 0.067 0.000 1.401 12 H HN 0.158 nan 8.280 nan 0.000 0.555 13 F N 1.052 121.073 119.950 0.118 0.000 2.179 13 F HA -0.038 4.488 4.527 -0.000 0.000 0.292 13 F C 2.143 177.974 175.800 0.052 0.000 1.089 13 F CA 0.790 58.839 58.000 0.080 0.000 1.295 13 F CB -0.430 38.606 39.000 0.060 0.000 1.041 13 F HN -0.066 nan 8.300 nan 0.000 0.487 14 L N -0.376 120.848 121.223 0.002 0.000 2.209 14 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 14 L C 0.342 177.146 176.870 -0.109 0.000 1.094 14 L CA 0.997 55.764 54.840 -0.121 0.000 0.790 14 L CB -0.456 41.608 42.059 0.009 0.000 0.932 14 L HN 0.145 nan 8.230 nan 0.000 0.447 15 N N 0.174 118.836 118.700 -0.064 0.000 2.723 15 N HA 0.178 4.917 4.740 -0.001 0.000 0.290 15 N C -2.518 172.956 175.510 -0.061 0.000 1.882 15 N CA -1.727 51.280 53.050 -0.072 0.000 0.851 15 N CB 0.629 39.073 38.487 -0.072 0.000 1.234 15 N HN -0.084 nan 8.380 nan 0.000 0.491 16 P HA 0.169 nan 4.420 nan 0.000 0.268 16 P C -0.168 177.157 177.300 0.042 0.000 1.205 16 P CA 0.159 63.298 63.100 0.065 0.000 0.771 16 P CB 0.676 32.454 31.700 0.129 0.000 0.858 17 R N 1.816 122.378 120.500 0.103 0.000 2.573 17 R HA 0.326 4.665 4.340 -0.001 0.000 0.272 17 R C 0.881 177.264 176.300 0.137 0.000 1.009 17 R CA -0.051 56.094 56.100 0.075 0.000 1.059 17 R CB -1.114 29.226 30.300 0.067 0.000 1.112 17 R HN 0.673 nan 8.270 nan 0.000 0.517 18 N N -1.475 117.258 118.700 0.054 0.000 2.714 18 N HA -0.162 4.578 4.740 -0.001 0.000 0.250 18 N C -0.626 174.817 175.510 -0.112 0.000 1.117 18 N CA 0.541 53.616 53.050 0.043 0.000 0.719 18 N CB -1.202 37.375 38.487 0.149 0.000 1.081 18 N HN 0.433 nan 8.380 nan 0.000 0.557 19 V N 0.131 119.872 119.914 -0.290 0.000 2.546 19 V HA 0.769 4.888 4.120 -0.001 0.000 0.284 19 V C 1.215 177.081 176.094 -0.380 0.000 1.050 19 V CA 0.772 62.687 62.300 -0.641 0.000 0.981 19 V CB 1.125 32.615 31.823 -0.555 0.000 0.990 19 V HN 0.589 nan 8.190 nan 0.000 0.474 20 G N 3.699 112.263 108.800 -0.394 0.000 2.291 20 G HA2 0.267 4.227 3.960 -0.001 0.000 0.249 20 G HA3 0.267 4.227 3.960 -0.001 0.000 0.249 20 G C -1.550 173.245 174.900 -0.176 0.000 1.340 20 G CA -0.089 44.875 45.100 -0.227 0.000 1.017 20 G HN 0.857 nan 8.290 nan 0.000 0.470 21 V N 0.505 120.355 119.914 -0.107 0.000 2.777 21 V HA 0.527 4.646 4.120 -0.001 0.000 0.306 21 V C -0.140 175.932 176.094 -0.036 0.000 1.112 21 V CA -0.577 61.684 62.300 -0.065 0.000 0.917 21 V CB 1.768 33.562 31.823 -0.049 0.000 1.018 21 V HN 0.743 nan 8.190 nan 0.000 0.426 22 L N 3.127 124.342 121.223 -0.014 0.000 2.295 22 L HA 0.355 4.695 4.340 -0.001 0.000 0.288 22 L C 1.374 178.249 176.870 0.008 0.000 1.079 22 L CA -0.208 54.632 54.840 0.000 0.000 0.830 22 L CB 1.099 43.167 42.059 0.015 0.000 1.200 22 L HN 0.734 nan 8.230 nan 0.000 0.438 23 E N 2.221 122.423 120.200 0.002 0.000 2.038 23 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 23 E C 1.564 178.173 176.600 0.015 0.000 1.000 23 E CA 1.954 58.358 56.400 0.006 0.000 0.803 23 E CB 0.104 29.805 29.700 0.001 0.000 0.750 23 E HN 0.796 nan 8.360 nan 0.000 0.448 24 D N -0.642 119.768 120.400 0.017 0.000 2.400 24 D HA 0.446 5.085 4.640 -0.001 0.000 0.243 24 D C 0.285 176.606 176.300 0.035 0.000 1.184 24 D CA 0.482 54.497 54.000 0.024 0.000 0.853 24 D CB -0.626 40.186 40.800 0.020 0.000 0.944 24 D HN 0.382 nan 8.370 nan 0.000 0.501 25 A N 0.821 123.664 122.820 0.039 0.000 2.520 25 A HA 0.361 4.681 4.320 -0.001 0.000 0.245 25 A C 1.116 178.745 177.584 0.075 0.000 1.072 25 A CA 0.339 52.410 52.037 0.056 0.000 0.761 25 A CB -0.384 18.651 19.000 0.058 0.000 1.004 25 A HN 0.681 nan 8.150 nan 0.000 0.499 26 N N 2.157 120.918 118.700 0.103 0.000 2.230 26 N HA 0.296 5.036 4.740 -0.001 0.000 0.202 26 N C 0.359 175.997 175.510 0.212 0.000 1.119 26 N CA 0.181 53.321 53.050 0.149 0.000 0.851 26 N CB 0.608 39.211 38.487 0.193 0.000 0.990 26 N HN 0.648 nan 8.380 nan 0.000 0.497 27 G N 0.466 109.366 108.800 0.167 0.000 2.741 27 G HA2 0.510 4.470 3.960 -0.001 0.000 0.293 27 G HA3 0.510 4.470 3.960 -0.001 0.000 0.293 27 G C -1.598 173.383 174.900 0.135 0.000 1.457 27 G CA -0.327 44.883 45.100 0.183 0.000 1.098 27 G HN 0.050 nan 8.290 nan 0.000 0.536 28 V N 0.588 120.577 119.914 0.126 0.000 2.888 28 V HA 0.962 5.081 4.120 -0.001 0.000 0.309 28 V C 0.276 176.440 176.094 0.116 0.000 1.114 28 V CA -0.267 62.104 62.300 0.119 0.000 0.940 28 V CB 2.168 34.045 31.823 0.091 0.000 1.021 28 V HN 1.291 nan 8.190 nan 0.000 0.426 29 G N 2.072 110.956 108.800 0.140 0.000 2.753 29 G HA2 0.743 4.703 3.960 -0.001 0.000 0.297 29 G HA3 0.743 4.703 3.960 -0.001 0.000 0.297 29 G C -1.121 173.867 174.900 0.146 0.000 1.430 29 G CA 0.171 45.344 45.100 0.122 0.000 1.040 29 G HN 1.038 nan 8.290 nan 0.000 0.530 30 Q N -0.621 119.244 119.800 0.109 0.000 2.331 30 Q HA 0.786 5.126 4.340 -0.001 0.000 0.272 30 Q C -0.765 175.288 176.000 0.087 0.000 1.062 30 Q CA -0.662 55.209 55.803 0.113 0.000 0.806 30 Q CB 1.864 30.656 28.738 0.089 0.000 1.312 30 Q HN 1.357 nan 8.270 nan 0.000 0.431 31 c N -0.151 118.506 118.600 0.094 0.000 3.241 31 c HA 1.067 5.636 4.570 -0.001 0.000 0.312 31 c C 0.712 174.846 174.090 0.074 0.000 1.350 31 c CA -0.072 56.299 56.329 0.071 0.000 1.415 31 c CB 1.753 44.297 42.510 0.057 0.000 1.770 31 c HN 2.350 nan 8.230 nan 0.000 0.466 32 G N 0.457 109.292 108.800 0.058 0.000 2.712 32 G HA2 0.357 4.317 3.960 -0.001 0.000 0.686 32 G HA3 0.357 4.317 3.960 -0.001 0.000 0.686 32 G C -0.932 173.996 174.900 0.047 0.000 1.181 32 G CA -0.165 44.969 45.100 0.056 0.000 0.762 32 G HN 1.698 nan 8.290 nan 0.000 0.641 33 N N 2.177 120.901 118.700 0.040 0.000 2.558 33 N HA 0.697 5.437 4.740 -0.001 0.000 0.233 33 N C -0.840 174.689 175.510 0.032 0.000 1.038 33 N CA -0.804 52.266 53.050 0.033 0.000 0.934 33 N CB 0.636 39.139 38.487 0.028 0.000 1.175 33 N HN 0.457 nan 8.380 nan 0.000 0.512 34 P HA -0.148 nan 4.420 nan 0.000 0.218 34 P C 1.693 179.007 177.300 0.024 0.000 1.148 34 P CA 1.697 64.815 63.100 0.029 0.000 0.822 34 P CB 0.353 32.069 31.700 0.027 0.000 0.784 35 A N -1.373 121.460 122.820 0.022 0.000 2.019 35 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 35 A C 2.005 179.600 177.584 0.018 0.000 1.164 35 A CA 1.536 53.584 52.037 0.018 0.000 0.644 35 A CB -1.605 17.405 19.000 0.017 0.000 0.805 35 A HN 0.356 nan 8.150 nan 0.000 0.449 36 C N -0.661 118.651 119.300 0.021 0.000 2.492 36 C HA 0.498 4.958 4.460 -0.001 0.000 0.317 36 C C 1.964 176.968 174.990 0.024 0.000 1.347 36 C CA 0.307 59.337 59.018 0.021 0.000 1.759 36 C CB -1.994 25.759 27.740 0.021 0.000 2.127 36 C HN 1.140 nan 8.230 nan 0.000 0.579 37 G N 1.452 110.267 108.800 0.024 0.000 2.562 37 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.241 37 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.241 37 G C 0.366 175.285 174.900 0.033 0.000 1.120 37 G CA 0.382 45.498 45.100 0.026 0.000 0.673 37 G HN 1.470 nan 8.290 nan 0.000 0.519 38 A N 0.288 123.130 122.820 0.037 0.000 2.276 38 A HA 0.976 5.295 4.320 -0.001 0.000 0.300 38 A C 0.341 177.957 177.584 0.053 0.000 1.235 38 A CA 1.067 53.132 52.037 0.047 0.000 0.867 38 A CB 0.953 19.981 19.000 0.046 0.000 1.137 38 A HN 2.201 nan 8.150 nan 0.000 0.527 39 A N 2.236 125.094 122.820 0.065 0.000 2.587 39 A HA 0.877 5.196 4.320 -0.001 0.000 0.293 39 A C -0.970 176.678 177.584 0.105 0.000 1.087 39 A CA -0.521 51.560 52.037 0.074 0.000 0.692 39 A CB 1.573 20.609 19.000 0.059 0.000 1.291 39 A HN 1.453 nan 8.150 nan 0.000 0.407 40 M N 1.566 121.243 119.600 0.129 0.000 2.371 40 M HA 0.672 5.151 4.480 -0.001 0.000 0.287 40 M C -2.435 173.996 176.300 0.218 0.000 1.149 40 M CA -0.647 54.773 55.300 0.200 0.000 0.929 40 M CB 2.012 34.759 32.600 0.246 0.000 1.683 40 M HN 0.846 nan 8.290 nan 0.000 0.470 41 L N 4.851 126.216 121.223 0.236 0.000 2.438 41 L HA 0.658 4.997 4.340 -0.001 0.000 0.270 41 L C -2.242 174.763 176.870 0.225 0.000 0.972 41 L CA -0.098 54.867 54.840 0.207 0.000 0.831 41 L CB 1.648 43.760 42.059 0.089 0.000 1.273 41 L HN 0.789 nan 8.230 nan 0.000 0.405 42 F N 2.228 122.239 119.950 0.101 0.000 2.529 42 F HA 0.633 5.159 4.527 -0.001 0.000 0.320 42 F C 0.296 176.143 175.800 0.079 0.000 1.118 42 F CA -0.273 57.794 58.000 0.111 0.000 0.915 42 F CB 2.464 41.517 39.000 0.088 0.000 1.161 42 F HN 0.510 nan 8.300 nan 0.000 0.445 43 T N 3.008 117.674 114.554 0.187 0.000 2.848 43 T HA 0.859 5.209 4.350 -0.001 0.000 0.285 43 T C -0.664 174.113 174.700 0.128 0.000 0.995 43 T CA -0.656 61.523 62.100 0.131 0.000 0.970 43 T CB 1.409 70.315 68.868 0.063 0.000 0.976 43 T HN 0.565 nan 8.240 nan 0.000 0.441 44 I N -2.159 118.478 120.570 0.112 0.000 2.934 44 I HA 0.936 5.106 4.170 -0.001 0.000 0.306 44 I C -0.614 175.525 176.117 0.037 0.000 1.110 44 I CA -1.624 59.720 61.300 0.074 0.000 1.019 44 I CB 2.044 40.079 38.000 0.059 0.000 1.227 44 I HN 0.807 nan 8.210 nan 0.000 0.434 45 K N 3.880 124.283 120.400 0.004 0.000 2.575 45 K HA 0.703 5.023 4.320 -0.001 0.000 0.236 45 K C -1.289 175.274 176.600 -0.061 0.000 0.976 45 K CA -0.519 55.767 56.287 -0.002 0.000 0.985 45 K CB 1.058 33.565 32.500 0.012 0.000 1.198 45 K HN 0.521 nan 8.250 nan 0.000 0.464 46 V N 2.319 122.148 119.914 -0.143 0.000 2.472 46 V HA 0.372 4.492 4.120 -0.001 0.000 0.290 46 V C 0.277 176.317 176.094 -0.091 0.000 1.037 46 V CA -1.310 60.819 62.300 -0.284 0.000 0.908 46 V CB 1.658 32.904 31.823 -0.963 0.000 0.985 46 V HN 0.907 nan 8.190 nan 0.000 0.454 47 N N 7.179 125.849 118.700 -0.051 0.000 2.401 47 N HA 0.157 4.897 4.740 -0.001 0.000 0.255 47 N C -1.281 174.281 175.510 0.087 0.000 1.110 47 N CA -1.655 51.412 53.050 0.028 0.000 0.949 47 N CB 1.860 40.354 38.487 0.011 0.000 1.110 47 N HN 0.354 nan 8.380 nan 0.000 0.490 48 P HA -0.194 nan 4.420 nan 0.000 0.216 48 P C 0.729 178.100 177.300 0.119 0.000 1.150 48 P CA 1.398 64.622 63.100 0.207 0.000 0.837 48 P CB 0.176 31.968 31.700 0.152 0.000 0.786 49 E N 0.958 121.203 120.200 0.075 0.000 2.478 49 E HA -0.133 4.217 4.350 -0.001 0.000 0.198 49 E C 1.171 177.797 176.600 0.044 0.000 1.046 49 E CA 1.015 57.445 56.400 0.049 0.000 0.870 49 E CB -0.756 28.965 29.700 0.034 0.000 0.818 49 E HN 0.510 nan 8.360 nan 0.000 0.527 50 N N -1.098 117.633 118.700 0.050 0.000 1.938 50 N HA -0.006 4.734 4.740 -0.001 0.000 0.225 50 N C -0.527 175.004 175.510 0.036 0.000 1.400 50 N CA 0.127 53.199 53.050 0.035 0.000 0.772 50 N CB 0.528 39.026 38.487 0.018 0.000 1.124 50 N HN -0.185 nan 8.380 nan 0.000 0.513 51 D N 0.474 120.907 120.400 0.054 0.000 3.059 51 D HA -0.119 4.521 4.640 -0.001 0.000 0.220 51 D C -0.561 175.710 176.300 -0.048 0.000 1.169 51 D CA 0.534 54.548 54.000 0.024 0.000 0.902 51 D CB -1.167 39.672 40.800 0.066 0.000 1.116 51 D HN 0.232 nan 8.370 nan 0.000 0.417 52 V N 1.359 121.249 119.914 -0.040 0.000 2.530 52 V HA 0.143 4.262 4.120 -0.001 0.000 0.282 52 V C 1.339 177.388 176.094 -0.076 0.000 1.048 52 V CA -0.333 61.940 62.300 -0.046 0.000 0.997 52 V CB 1.385 33.191 31.823 -0.028 0.000 0.987 52 V HN 0.048 nan 8.190 nan 0.000 0.477 53 I N 4.870 125.401 120.570 -0.066 0.000 2.357 53 I HA 0.130 4.300 4.170 -0.001 0.000 0.300 53 I C 1.668 177.766 176.117 -0.032 0.000 1.159 53 I CA 0.212 61.473 61.300 -0.065 0.000 1.339 53 I CB 0.460 38.445 38.000 -0.026 0.000 1.458 53 I HN 0.964 nan 8.210 nan 0.000 0.577 54 E N 4.648 124.827 120.200 -0.035 0.000 2.110 54 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 54 E C 0.553 177.151 176.600 -0.003 0.000 0.988 54 E CA 1.454 57.844 56.400 -0.016 0.000 0.804 54 E CB 0.050 29.743 29.700 -0.012 0.000 0.745 54 E HN 0.710 nan 8.360 nan 0.000 0.458 55 D N -2.692 117.709 120.400 0.002 0.000 2.654 55 D HA 0.483 5.122 4.640 -0.001 0.000 0.231 55 D C -1.825 174.496 176.300 0.035 0.000 1.239 55 D CA 0.069 54.080 54.000 0.018 0.000 0.790 55 D CB 2.001 42.809 40.800 0.013 0.000 1.480 55 D HN 0.414 nan 8.370 nan 0.000 0.442 56 V N 2.166 122.113 119.914 0.055 0.000 3.048 56 V HA 0.820 4.940 4.120 -0.001 0.000 0.303 56 V C -1.839 174.297 176.094 0.070 0.000 1.214 56 V CA -0.481 61.873 62.300 0.090 0.000 0.984 56 V CB 2.007 33.920 31.823 0.149 0.000 1.054 56 V HN 0.602 nan 8.190 nan 0.000 0.430 57 R N 4.323 124.845 120.500 0.037 0.000 2.774 57 R HA 0.698 5.038 4.340 -0.001 0.000 0.272 57 R C -1.484 174.719 176.300 -0.162 0.000 1.000 57 R CA -0.316 55.759 56.100 -0.040 0.000 0.906 57 R CB 2.145 32.399 30.300 -0.078 0.000 1.227 57 R HN 0.856 nan 8.270 nan 0.000 0.468 58 F N -1.478 118.204 119.950 -0.447 0.000 2.662 58 F HA 0.701 5.228 4.527 -0.001 0.000 0.312 58 F C -1.341 174.251 175.800 -0.347 0.000 1.113 58 F CA -1.036 56.552 58.000 -0.687 0.000 0.951 58 F CB 1.788 39.952 39.000 -1.394 0.000 1.344 58 F HN 0.051 nan 8.300 nan 0.000 0.462 59 K N 1.687 121.904 120.400 -0.305 0.000 2.553 59 K HA 0.417 4.737 4.320 -0.001 0.000 0.250 59 K C -1.496 175.118 176.600 0.022 0.000 0.953 59 K CA -0.519 55.617 56.287 -0.252 0.000 0.800 59 K CB 2.199 34.598 32.500 -0.169 0.000 1.243 59 K HN 0.975 nan 8.250 nan 0.000 0.435 60 T N 0.119 114.708 114.554 0.059 0.000 2.912 60 T HA 0.861 5.211 4.350 -0.001 0.000 0.288 60 T C -1.356 173.383 174.700 0.064 0.000 1.030 60 T CA -0.335 61.849 62.100 0.140 0.000 1.020 60 T CB 0.613 69.621 68.868 0.234 0.000 1.056 60 T HN 0.373 nan 8.240 nan 0.000 0.480 61 F N -0.059 119.932 119.950 0.068 0.000 2.574 61 F HA 0.657 5.184 4.527 -0.001 0.000 0.313 61 F C 1.212 177.042 175.800 0.050 0.000 1.130 61 F CA -0.615 57.411 58.000 0.042 0.000 0.936 61 F CB 0.958 39.975 39.000 0.029 0.000 1.219 61 F HN 1.316 nan 8.300 nan 0.000 0.445 62 G N -0.360 108.465 108.800 0.043 0.000 2.179 62 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.260 62 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.260 62 G C 0.053 174.988 174.900 0.059 0.000 0.977 62 G CA 0.615 45.742 45.100 0.045 0.000 0.641 62 G HN 2.351 nan 8.290 nan 0.000 0.533 63 c N 0.851 119.496 118.600 0.075 0.000 2.781 63 c HA 0.652 5.222 4.570 -0.001 0.000 0.348 63 c C 1.642 175.808 174.090 0.127 0.000 1.051 63 c CA 0.355 56.740 56.329 0.093 0.000 1.347 63 c CB 0.248 42.810 42.510 0.087 0.000 1.846 63 c HN 0.933 nan 8.230 nan 0.000 0.473 64 G N 2.600 111.495 108.800 0.158 0.000 2.744 64 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.211 64 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.211 64 G C 1.352 176.472 174.900 0.366 0.000 1.143 64 G CA 0.971 46.216 45.100 0.241 0.000 0.788 64 G HN 0.700 nan 8.290 nan 0.000 0.534 65 S N 1.153 116.988 115.700 0.224 0.000 2.371 65 S HA 0.023 4.492 4.470 -0.001 0.000 0.224 65 S C 2.670 177.358 174.600 0.146 0.000 1.029 65 S CA 0.927 59.224 58.200 0.161 0.000 0.978 65 S CB -0.179 63.072 63.200 0.084 0.000 0.833 65 S HN 0.496 nan 8.310 nan 0.000 0.466 66 A N 1.189 124.087 122.820 0.130 0.000 2.119 66 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 66 A C 1.907 179.563 177.584 0.119 0.000 1.153 66 A CA 0.445 52.539 52.037 0.096 0.000 0.692 66 A CB -0.689 18.377 19.000 0.109 0.000 0.799 66 A HN 0.463 nan 8.150 nan 0.000 0.458 67 I N -0.098 120.599 120.570 0.212 0.000 2.091 67 I HA -0.352 3.817 4.170 -0.001 0.000 0.239 67 I C 2.994 179.244 176.117 0.221 0.000 1.061 67 I CA 1.464 62.923 61.300 0.266 0.000 1.317 67 I CB -0.458 37.650 38.000 0.179 0.000 1.031 67 I HN 0.367 nan 8.210 nan 0.000 0.401 68 A N 0.244 123.213 122.820 0.249 0.000 1.902 68 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 68 A C 2.431 180.011 177.584 -0.006 0.000 1.181 68 A CA 1.672 53.826 52.037 0.194 0.000 0.623 68 A CB -0.926 18.220 19.000 0.242 0.000 0.818 68 A HN 0.255 nan 8.150 nan 0.000 0.443 69 V N -0.400 119.468 119.914 -0.076 0.000 2.261 69 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 69 V C 2.804 178.771 176.094 -0.212 0.000 1.047 69 V CA 2.366 64.540 62.300 -0.211 0.000 1.015 69 V CB -0.797 30.893 31.823 -0.222 0.000 0.642 69 V HN 0.547 nan 8.190 nan 0.000 0.446 70 S N -0.473 115.069 115.700 -0.264 0.000 2.382 70 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 70 S C 2.252 176.494 174.600 -0.597 0.000 1.027 70 S CA 1.686 59.568 58.200 -0.530 0.000 0.991 70 S CB -0.361 62.163 63.200 -1.126 0.000 0.823 70 S HN 0.618 nan 8.310 nan 0.000 0.469 71 S N 1.287 116.781 115.700 -0.344 0.000 2.353 71 S HA -0.190 4.280 4.470 -0.001 0.000 0.222 71 S C 1.967 176.597 174.600 0.050 0.000 1.035 71 S CA 1.748 59.984 58.200 0.060 0.000 1.025 71 S CB -0.388 62.999 63.200 0.311 0.000 0.902 71 S HN 0.395 nan 8.310 nan 0.000 0.440 72 M N 1.276 120.808 119.600 -0.113 0.000 2.108 72 M HA 0.017 4.496 4.480 -0.001 0.000 0.261 72 M C 1.841 178.074 176.300 -0.111 0.000 1.066 72 M CA 1.448 56.592 55.300 -0.260 0.000 1.107 72 M CB -0.928 31.397 32.600 -0.459 0.000 1.356 72 M HN 0.445 nan 8.290 nan 0.000 0.406 73 L N -0.075 121.075 121.223 -0.122 0.000 2.079 73 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 73 L C 2.306 179.187 176.870 0.018 0.000 1.081 73 L CA 2.623 57.420 54.840 -0.071 0.000 0.752 73 L CB -1.438 40.557 42.059 -0.106 0.000 0.896 73 L HN 0.659 nan 8.230 nan 0.000 0.433 74 T N -4.040 110.536 114.554 0.037 0.000 2.821 74 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 74 T C 1.712 176.472 174.700 0.101 0.000 1.046 74 T CA 1.298 63.466 62.100 0.113 0.000 1.139 74 T CB -0.538 68.416 68.868 0.143 0.000 0.871 74 T HN 0.506 nan 8.240 nan 0.000 0.454 75 E N 0.743 120.997 120.200 0.091 0.000 2.152 75 E HA 0.023 4.373 4.350 -0.001 0.000 0.192 75 E C 2.217 178.861 176.600 0.073 0.000 0.983 75 E CA 0.976 57.429 56.400 0.088 0.000 0.818 75 E CB -0.246 29.526 29.700 0.119 0.000 0.758 75 E HN 0.573 nan 8.360 nan 0.000 0.467 76 M N 0.385 120.034 119.600 0.081 0.000 2.156 76 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 76 M C 2.537 178.952 176.300 0.192 0.000 1.067 76 M CA 1.151 56.527 55.300 0.128 0.000 1.131 76 M CB -0.094 32.596 32.600 0.151 0.000 1.368 76 M HN 0.105 nan 8.290 nan 0.000 0.416 77 V N -2.049 117.979 119.914 0.191 0.000 2.878 77 V HA 0.049 4.169 4.120 -0.001 0.000 0.250 77 V C 1.067 177.216 176.094 0.092 0.000 1.075 77 V CA 0.334 62.761 62.300 0.213 0.000 1.096 77 V CB -0.799 31.132 31.823 0.181 0.000 0.724 77 V HN 0.259 nan 8.190 nan 0.000 0.467 78 K N 1.294 121.734 120.400 0.067 0.000 2.489 78 K HA 0.275 4.595 4.320 -0.001 0.000 0.278 78 K C 1.212 177.809 176.600 -0.005 0.000 1.000 78 K CA 1.070 57.378 56.287 0.034 0.000 1.012 78 K CB 0.102 32.625 32.500 0.039 0.000 0.903 78 K HN 0.845 nan 8.250 nan 0.000 0.485 79 G N 2.880 111.672 108.800 -0.014 0.000 2.162 79 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 79 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 79 G C -0.318 174.545 174.900 -0.061 0.000 0.976 79 G CA 0.582 45.661 45.100 -0.035 0.000 0.655 79 G HN 0.597 nan 8.290 nan 0.000 0.533 80 K N 0.549 120.914 120.400 -0.060 0.000 2.400 80 K HA 0.548 4.868 4.320 -0.001 0.000 0.246 80 K C -2.653 173.938 176.600 -0.015 0.000 0.995 80 K CA -2.134 54.103 56.287 -0.084 0.000 0.840 80 K CB 2.832 35.202 32.500 -0.217 0.000 1.293 80 K HN -0.013 nan 8.250 nan 0.000 0.445 81 P HA 0.018 nan 4.420 nan 0.000 0.271 81 P C 0.770 178.101 177.300 0.052 0.000 1.218 81 P CA -0.223 62.889 63.100 0.020 0.000 0.780 81 P CB 0.312 32.028 31.700 0.026 0.000 0.901 82 I N 0.423 120.998 120.570 0.008 0.000 2.399 82 I HA -0.282 3.888 4.170 -0.001 0.000 0.254 82 I C 2.221 178.350 176.117 0.019 0.000 1.146 82 I CA 1.668 62.970 61.300 0.003 0.000 1.412 82 I CB -1.611 36.376 38.000 -0.023 0.000 1.076 82 I HN 0.240 nan 8.210 nan 0.000 0.432 83 Q N 0.422 120.243 119.800 0.036 0.000 2.079 83 Q HA -0.238 4.102 4.340 -0.001 0.000 0.200 83 Q C 2.262 178.282 176.000 0.034 0.000 0.974 83 Q CA 2.014 57.829 55.803 0.019 0.000 0.840 83 Q CB -0.741 28.016 28.738 0.032 0.000 0.898 83 Q HN 0.724 nan 8.270 nan 0.000 0.430 84 Y N -0.203 120.078 120.300 -0.031 0.000 2.165 84 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 84 Y C 1.922 177.808 175.900 -0.023 0.000 1.155 84 Y CA 1.965 60.050 58.100 -0.025 0.000 1.164 84 Y CB -0.486 37.963 38.460 -0.019 0.000 0.978 84 Y HN 0.176 nan 8.280 nan 0.000 0.513 85 A N 0.398 123.221 122.820 0.005 0.000 1.930 85 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 85 A C 2.277 179.824 177.584 -0.063 0.000 1.175 85 A CA 1.542 53.541 52.037 -0.064 0.000 0.627 85 A CB -1.047 17.989 19.000 0.061 0.000 0.815 85 A HN 0.579 nan 8.150 nan 0.000 0.443 86 L N 0.316 121.463 121.223 -0.127 0.000 2.046 86 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 86 L C 1.608 178.286 176.870 -0.320 0.000 1.077 86 L CA 1.728 56.361 54.840 -0.346 0.000 0.747 86 L CB -0.550 41.346 42.059 -0.273 0.000 0.896 86 L HN 0.732 nan 8.230 nan 0.000 0.432 87 N N -0.525 118.054 118.700 -0.201 0.000 2.320 87 N HA 0.118 4.857 4.740 -0.001 0.000 0.237 87 N C 0.114 175.517 175.510 -0.177 0.000 1.129 87 N CA -0.447 52.506 53.050 -0.161 0.000 0.854 87 N CB 0.488 38.903 38.487 -0.120 0.000 1.083 87 N HN 0.097 nan 8.380 nan 0.000 0.504 88 L N 2.023 123.120 121.223 -0.210 0.000 2.375 88 L HA 0.333 4.672 4.340 -0.001 0.000 0.271 88 L C 0.327 177.078 176.870 -0.198 0.000 1.107 88 L CA 0.137 54.811 54.840 -0.276 0.000 0.806 88 L CB 1.360 43.193 42.059 -0.376 0.000 1.146 88 L HN 0.260 nan 8.230 nan 0.000 0.447 89 T N 0.226 114.675 114.554 -0.176 0.000 2.930 89 T HA 0.344 4.693 4.350 -0.001 0.000 0.290 89 T C 0.917 175.555 174.700 -0.102 0.000 1.052 89 T CA -0.378 61.629 62.100 -0.155 0.000 1.017 89 T CB 0.594 69.436 68.868 -0.044 0.000 1.137 89 T HN 0.422 nan 8.240 nan 0.000 0.511 90 Y N 1.095 121.428 120.300 0.056 0.000 2.207 90 Y HA -0.004 4.545 4.550 -0.001 0.000 0.287 90 Y C 3.155 179.264 175.900 0.349 0.000 1.156 90 Y CA 2.081 60.291 58.100 0.184 0.000 1.182 90 Y CB -1.262 37.419 38.460 0.369 0.000 0.979 90 Y HN 0.901 nan 8.280 nan 0.000 0.521 91 K N 0.387 121.010 120.400 0.371 0.000 2.044 91 K HA -0.217 4.103 4.320 -0.001 0.000 0.210 91 K C 1.727 178.447 176.600 0.201 0.000 1.049 91 K CA 2.137 58.581 56.287 0.262 0.000 0.927 91 K CB -1.255 31.319 32.500 0.123 0.000 0.713 91 K HN 0.351 nan 8.250 nan 0.000 0.443 92 D N 0.418 120.882 120.400 0.106 0.000 2.104 92 D HA -0.109 4.530 4.640 -0.001 0.000 0.194 92 D C 1.913 178.232 176.300 0.031 0.000 0.994 92 D CA 1.572 55.597 54.000 0.042 0.000 0.830 92 D CB -0.209 40.571 40.800 -0.032 0.000 0.959 92 D HN 0.577 nan 8.370 nan 0.000 0.452 93 I N -0.269 120.303 120.570 0.003 0.000 2.202 93 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 93 I C 2.163 178.194 176.117 -0.143 0.000 1.091 93 I CA 0.759 61.989 61.300 -0.116 0.000 1.368 93 I CB -0.390 37.478 38.000 -0.220 0.000 1.058 93 I HN -0.110 nan 8.210 nan 0.000 0.410 94 F N 1.335 121.299 119.950 0.023 0.000 2.202 94 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 94 F C 2.586 178.380 175.800 -0.010 0.000 1.082 94 F CA 1.398 59.399 58.000 0.001 0.000 1.313 94 F CB -0.458 38.547 39.000 0.009 0.000 1.024 94 F HN 0.080 nan 8.300 nan 0.000 0.495 95 E N -0.074 120.222 120.200 0.161 0.000 2.106 95 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 95 E C 2.148 178.774 176.600 0.042 0.000 0.984 95 E CA 0.974 57.428 56.400 0.091 0.000 0.806 95 E CB -0.139 29.607 29.700 0.076 0.000 0.750 95 E HN 0.379 nan 8.360 nan 0.000 0.458 96 E N 0.627 120.834 120.200 0.011 0.000 2.150 96 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 96 E C 2.230 178.800 176.600 -0.050 0.000 0.985 96 E CA 0.475 56.864 56.400 -0.019 0.000 0.814 96 E CB -0.037 29.638 29.700 -0.041 0.000 0.752 96 E HN 0.303 nan 8.360 nan 0.000 0.466 97 L N -0.345 120.833 121.223 -0.076 0.000 2.056 97 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 97 L C 1.495 178.346 176.870 -0.031 0.000 1.078 97 L CA 1.014 55.799 54.840 -0.090 0.000 0.749 97 L CB -0.376 41.621 42.059 -0.104 0.000 0.901 97 L HN 0.291 nan 8.230 nan 0.000 0.433 98 G N -0.191 108.609 108.800 -0.000 0.000 2.198 98 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.257 98 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.257 98 G C 0.335 175.201 174.900 -0.057 0.000 1.042 98 G CA 0.130 45.217 45.100 -0.021 0.000 0.791 98 G HN 0.825 nan 8.290 nan 0.000 0.502 99 G N -1.682 107.127 108.800 0.014 0.000 2.328 99 G HA2 0.520 4.479 3.960 -0.001 0.000 0.299 99 G HA3 0.520 4.479 3.960 -0.001 0.000 0.299 99 G C -0.766 174.193 174.900 0.098 0.000 1.435 99 G CA -0.645 44.470 45.100 0.026 0.000 0.865 99 G HN 0.856 nan 8.290 nan 0.000 0.601 100 L N 1.885 123.165 121.223 0.095 0.000 2.334 100 L HA 0.532 4.872 4.340 -0.001 0.000 0.277 100 L C -1.562 175.326 176.870 0.029 0.000 1.075 100 L CA -1.646 53.258 54.840 0.107 0.000 0.804 100 L CB 1.704 43.796 42.059 0.056 0.000 1.174 100 L HN 0.404 nan 8.230 nan 0.000 0.438 101 P HA 0.391 nan 4.420 nan 0.000 0.282 101 P C -2.684 174.471 177.300 -0.242 0.000 1.259 101 P CA -1.878 61.141 63.100 -0.135 0.000 0.826 101 P CB 0.385 32.048 31.700 -0.063 0.000 1.064 102 P HA 0.140 nan 4.420 nan 0.000 0.267 102 P C -0.712 176.424 177.300 -0.272 0.000 1.200 102 P CA 0.342 63.176 63.100 -0.444 0.000 0.772 102 P CB 0.242 31.498 31.700 -0.739 0.000 0.855 103 Q N 0.829 120.561 119.800 -0.114 0.000 2.268 103 Q HA 0.345 4.684 4.340 -0.001 0.000 0.266 103 Q C -0.635 175.366 176.000 0.001 0.000 1.006 103 Q CA -0.843 54.945 55.803 -0.026 0.000 0.824 103 Q CB 1.934 30.664 28.738 -0.013 0.000 1.306 103 Q HN 0.122 nan 8.270 nan 0.000 0.424 104 K N 2.142 122.562 120.400 0.034 0.000 2.118 104 K HA 0.336 4.655 4.320 -0.001 0.000 0.214 104 K C 0.997 177.613 176.600 0.027 0.000 1.023 104 K CA 1.012 57.319 56.287 0.033 0.000 0.948 104 K CB 0.181 32.711 32.500 0.051 0.000 0.851 104 K HN 0.687 nan 8.250 nan 0.000 0.455 105 I N 2.346 122.937 120.570 0.036 0.000 2.416 105 I HA 0.281 4.451 4.170 -0.001 0.000 0.288 105 I C 0.370 176.501 176.117 0.025 0.000 1.051 105 I CA -0.017 61.300 61.300 0.029 0.000 1.375 105 I CB -1.171 36.850 38.000 0.035 0.000 1.407 105 I HN 0.548 nan 8.210 nan 0.000 0.516 106 H N 3.704 122.782 119.070 0.013 0.000 3.195 106 H HA 0.434 4.990 4.556 -0.001 0.000 0.241 106 H C 0.680 176.011 175.328 0.006 0.000 1.823 106 H CA -0.041 56.009 56.048 0.003 0.000 1.466 106 H CB -0.583 29.175 29.762 -0.007 0.000 1.819 106 H HN 1.632 nan 8.280 nan 0.000 0.575 107 c N 1.878 120.487 118.600 0.016 0.000 2.566 107 c HA 0.755 5.324 4.570 -0.001 0.000 0.393 107 c C 1.290 175.382 174.090 0.004 0.000 1.309 107 c CA -0.197 56.144 56.329 0.020 0.000 1.801 107 c CB -1.013 41.520 42.510 0.038 0.000 2.493 107 c HN 1.105 nan 8.230 nan 0.000 0.575 108 T N 2.221 116.776 114.554 0.002 0.000 2.930 108 T HA 0.474 4.824 4.350 -0.001 0.000 0.306 108 T C 0.750 175.451 174.700 0.003 0.000 1.045 108 T CA 0.958 63.052 62.100 -0.011 0.000 1.134 108 T CB -0.474 68.395 68.868 0.002 0.000 0.961 108 T HN 2.642 nan 8.240 nan 0.000 0.545 109 N N -1.223 117.460 118.700 -0.028 0.000 2.424 109 N HA 0.291 5.030 4.740 -0.001 0.000 0.295 109 N C 1.021 176.585 175.510 0.089 0.000 1.468 109 N CA 0.795 53.885 53.050 0.067 0.000 0.651 109 N CB -2.170 36.407 38.487 0.150 0.000 0.969 109 N HN 2.141 nan 8.380 nan 0.000 0.482 110 L N 0.966 122.234 121.223 0.076 0.000 1.841 110 L HA 0.649 4.989 4.340 -0.001 0.000 0.236 110 L C 2.824 179.771 176.870 0.129 0.000 1.083 110 L CA 2.611 57.509 54.840 0.097 0.000 0.910 110 L CB -0.944 41.159 42.059 0.072 0.000 0.915 110 L HN 1.935 nan 8.230 nan 0.000 0.454 111 G N -2.687 106.173 108.800 0.100 0.000 3.228 111 G HA2 0.300 4.259 3.960 -0.001 0.000 0.245 111 G HA3 0.300 4.259 3.960 -0.001 0.000 0.245 111 G C 1.291 175.929 174.900 -0.437 0.000 1.051 111 G CA 0.735 45.827 45.100 -0.013 0.000 0.809 111 G HN 0.540 nan 8.290 nan 0.000 0.531 112 L N 1.453 122.484 121.223 -0.319 0.000 2.079 112 L HA 0.041 4.381 4.340 -0.001 0.000 0.210 112 L C 2.779 179.191 176.870 -0.763 0.000 1.081 112 L CA 2.848 57.297 54.840 -0.651 0.000 0.752 112 L CB -0.560 40.969 42.059 -0.883 0.000 0.896 112 L HN 0.339 nan 8.230 nan 0.000 0.433 113 E N -1.564 118.392 120.200 -0.406 0.000 2.028 113 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 113 E C 2.040 178.501 176.600 -0.232 0.000 0.988 113 E CA 1.820 58.062 56.400 -0.263 0.000 0.799 113 E CB -1.588 28.064 29.700 -0.079 0.000 0.755 113 E HN 0.623 nan 8.360 nan 0.000 0.447 114 T N 0.838 115.250 114.554 -0.237 0.000 2.788 114 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 114 T C 2.031 176.522 174.700 -0.348 0.000 1.044 114 T CA 1.364 63.357 62.100 -0.178 0.000 1.139 114 T CB -0.337 68.523 68.868 -0.014 0.000 0.867 114 T HN 0.298 nan 8.240 nan 0.000 0.454 115 L N 0.883 121.623 121.223 -0.805 0.000 2.083 115 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 115 L C 2.159 178.911 176.870 -0.196 0.000 1.083 115 L CA 1.779 56.174 54.840 -0.742 0.000 0.752 115 L CB -0.799 40.699 42.059 -0.935 0.000 0.899 115 L HN 0.413 nan 8.230 nan 0.000 0.433 116 H N -2.033 116.888 119.070 -0.248 0.000 2.423 116 H HA -0.066 4.489 4.556 -0.001 0.000 0.297 116 H C 2.168 177.451 175.328 -0.075 0.000 1.075 116 H CA 0.919 56.883 56.048 -0.140 0.000 1.342 116 H CB 0.237 29.918 29.762 -0.135 0.000 1.395 116 H HN 0.265 nan 8.280 nan 0.000 0.530 117 V N 0.976 120.921 119.914 0.051 0.000 2.358 117 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 117 V C 2.668 178.801 176.094 0.064 0.000 1.047 117 V CA 1.526 63.855 62.300 0.048 0.000 1.035 117 V CB -0.749 31.095 31.823 0.035 0.000 0.658 117 V HN 0.512 nan 8.190 nan 0.000 0.452 118 A N -0.028 122.830 122.820 0.064 0.000 1.933 118 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 118 A C 2.165 179.821 177.584 0.121 0.000 1.175 118 A CA 1.878 53.979 52.037 0.106 0.000 0.628 118 A CB -0.520 18.564 19.000 0.139 0.000 0.814 118 A HN 0.531 nan 8.150 nan 0.000 0.444 119 I N -0.941 119.688 120.570 0.098 0.000 2.353 119 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 119 I C 2.492 178.704 176.117 0.159 0.000 1.119 119 I CA 1.595 62.969 61.300 0.124 0.000 1.417 119 I CB -0.268 37.770 38.000 0.063 0.000 1.078 119 I HN 0.352 nan 8.210 nan 0.000 0.421 120 K N 1.229 121.685 120.400 0.094 0.000 2.026 120 K HA -0.287 4.033 4.320 -0.001 0.000 0.208 120 K C 1.817 178.461 176.600 0.074 0.000 1.048 120 K CA 2.301 58.628 56.287 0.066 0.000 0.929 120 K CB -0.159 32.365 32.500 0.041 0.000 0.713 120 K HN 0.188 nan 8.250 nan 0.000 0.439 121 D N -0.634 119.819 120.400 0.088 0.000 2.133 121 D HA -0.251 4.389 4.640 -0.001 0.000 0.195 121 D C 1.875 178.233 176.300 0.095 0.000 0.997 121 D CA 1.362 55.411 54.000 0.081 0.000 0.840 121 D CB -0.191 40.664 40.800 0.092 0.000 0.947 121 D HN 0.390 nan 8.370 nan 0.000 0.452 122 Y N 0.206 120.521 120.300 0.025 0.000 2.145 122 Y HA -0.134 4.416 4.550 -0.001 0.000 0.286 122 Y C 1.815 177.724 175.900 0.015 0.000 1.145 122 Y CA 1.188 59.302 58.100 0.024 0.000 1.148 122 Y CB -0.559 37.918 38.460 0.028 0.000 0.981 122 Y HN 0.005 nan 8.280 nan 0.000 0.507 123 L N -0.075 121.074 121.223 -0.124 0.000 1.989 123 L HA -0.280 4.060 4.340 -0.001 0.000 0.211 123 L C 2.444 179.202 176.870 -0.185 0.000 1.071 123 L CA 1.810 56.522 54.840 -0.213 0.000 0.749 123 L CB -1.246 40.800 42.059 -0.020 0.000 0.890 123 L HN 0.327 nan 8.230 nan 0.000 0.431 124 M N -0.631 118.915 119.600 -0.091 0.000 2.084 124 M HA -0.247 4.232 4.480 -0.001 0.000 0.259 124 M C 2.192 178.438 176.300 -0.089 0.000 1.072 124 M CA 1.665 56.925 55.300 -0.067 0.000 1.107 124 M CB -1.236 31.349 32.600 -0.026 0.000 1.299 124 M HN 0.172 nan 8.290 nan 0.000 0.413 125 K N -0.362 119.987 120.400 -0.085 0.000 2.286 125 K HA -0.202 4.117 4.320 -0.001 0.000 0.203 125 K C 1.674 178.198 176.600 -0.128 0.000 1.045 125 K CA 1.032 57.273 56.287 -0.077 0.000 0.935 125 K CB -0.080 32.397 32.500 -0.038 0.000 0.737 125 K HN 0.253 nan 8.250 nan 0.000 0.460 126 Q N -1.075 118.586 119.800 -0.232 0.000 2.972 126 Q HA 0.120 4.459 4.340 -0.001 0.000 0.228 126 Q C 1.345 177.254 176.000 -0.152 0.000 1.152 126 Q CA 1.223 56.871 55.803 -0.259 0.000 0.505 126 Q CB 0.106 28.561 28.738 -0.472 0.000 5.275 126 Q HN 0.155 nan 8.270 nan 0.000 0.346 127 G N -0.844 107.875 108.800 -0.135 0.000 3.104 127 G HA2 0.064 4.024 3.960 -0.001 0.000 0.237 127 G HA3 0.064 4.024 3.960 -0.001 0.000 0.237 127 G C -0.650 174.208 174.900 -0.070 0.000 1.035 127 G CA -0.261 44.790 45.100 -0.083 0.000 0.844 127 G HN 0.402 nan 8.290 nan 0.000 0.531 128 R N 1.488 121.936 120.500 -0.086 0.000 3.268 128 R HA 0.327 4.666 4.340 -0.001 0.000 0.217 128 R C 0.296 176.568 176.300 -0.048 0.000 1.568 128 R CA -0.330 55.735 56.100 -0.058 0.000 1.322 128 R CB 0.458 30.726 30.300 -0.053 0.000 1.280 128 R HN -0.025 nan 8.270 nan 0.000 0.667 129 V N 1.341 121.231 119.914 -0.039 0.000 2.759 129 V HA -0.195 3.925 4.120 -0.001 0.000 0.256 129 V C 2.413 178.495 176.094 -0.021 0.000 1.080 129 V CA 1.791 64.074 62.300 -0.029 0.000 1.101 129 V CB -0.555 31.254 31.823 -0.024 0.000 0.698 129 V HN 0.735 nan 8.190 nan 0.000 0.477 130 E N 0.579 120.767 120.200 -0.020 0.000 2.008 130 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 130 E C 2.218 178.809 176.600 -0.015 0.000 0.986 130 E CA 1.421 57.812 56.400 -0.016 0.000 0.807 130 E CB -0.035 29.657 29.700 -0.014 0.000 0.766 130 E HN 0.704 nan 8.360 nan 0.000 0.450 131 E N 0.424 120.615 120.200 -0.015 0.000 2.058 131 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 131 E C 2.082 178.675 176.600 -0.013 0.000 0.997 131 E CA 0.965 57.358 56.400 -0.012 0.000 0.801 131 E CB -0.221 29.477 29.700 -0.003 0.000 0.746 131 E HN 0.319 nan 8.360 nan 0.000 0.450 132 A N 1.698 124.510 122.820 -0.012 0.000 1.940 132 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 132 A C 2.353 179.931 177.584 -0.009 0.000 1.176 132 A CA 2.058 54.090 52.037 -0.008 0.000 0.631 132 A CB -0.682 18.310 19.000 -0.014 0.000 0.814 132 A HN 0.345 nan 8.150 nan 0.000 0.446 133 S N -0.902 114.791 115.700 -0.012 0.000 2.481 133 S HA 0.054 4.524 4.470 -0.001 0.000 0.231 133 S C 1.705 176.297 174.600 -0.013 0.000 0.996 133 S CA 1.343 59.537 58.200 -0.010 0.000 0.942 133 S CB -0.479 62.715 63.200 -0.010 0.000 0.768 133 S HN 0.743 nan 8.310 nan 0.000 0.520 134 K N 0.988 121.377 120.400 -0.019 0.000 2.505 134 K HA 0.475 4.795 4.320 -0.001 0.000 0.192 134 K C 0.488 177.067 176.600 -0.034 0.000 1.025 134 K CA 0.374 56.646 56.287 -0.025 0.000 1.086 134 K CB -0.781 31.702 32.500 -0.029 0.000 0.840 134 K HN 0.716 nan 8.250 nan 0.000 0.514 135 I N 1.630 122.183 120.570 -0.030 0.000 2.404 135 I HA 0.288 4.458 4.170 -0.001 0.000 0.293 135 I C -2.163 173.949 176.117 -0.008 0.000 0.992 135 I CA -2.689 58.590 61.300 -0.035 0.000 1.149 135 I CB 2.041 40.017 38.000 -0.040 0.000 1.315 135 I HN 0.002 nan 8.210 nan 0.000 0.446 136 P HA -0.035 nan 4.420 nan 0.000 0.278 136 P C -0.252 177.061 177.300 0.022 0.000 1.268 136 P CA 0.169 63.278 63.100 0.015 0.000 0.813 136 P CB 0.816 32.532 31.700 0.026 0.000 1.180 137 D N -2.611 117.803 120.400 0.023 0.000 2.538 137 D HA 0.178 4.818 4.640 -0.001 0.000 0.241 137 D C -0.292 176.023 176.300 0.025 0.000 1.297 137 D CA -0.097 53.917 54.000 0.024 0.000 0.804 137 D CB 0.314 41.126 40.800 0.020 0.000 1.122 137 D HN 0.297 nan 8.370 nan 0.000 0.519 138 c N 0.000 118.615 118.600 0.025 0.000 2.653 138 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 138 c CA 0.000 56.344 56.329 0.025 0.000 1.963 138 c CB 0.000 42.526 42.510 0.027 0.000 2.134 138 c HN 0.000 nan 8.230 nan 0.000 0.568