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 3h57_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKLGVTNL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 V N 3.263 123.168 119.914 -0.016 0.000 2.655 1 V HA 0.469 4.588 4.120 -0.002 0.000 0.301 1 V C -0.639 175.437 176.094 -0.030 0.000 1.082 1 V CA -0.577 61.727 62.300 0.006 0.000 0.899 1 V CB 1.952 33.787 31.823 0.020 0.000 1.014 1 V HN 0.862 nan 8.190 nan 0.000 0.429 2 L N 3.646 124.826 121.223 -0.072 0.000 2.452 2 L HA 0.498 4.837 4.340 -0.002 0.000 0.267 2 L C 1.018 177.827 176.870 -0.101 0.000 1.188 2 L CA 0.816 55.487 54.840 -0.281 0.000 0.821 2 L CB 1.305 42.779 42.059 -0.975 0.000 1.102 2 L HN 0.910 nan 8.230 nan 0.000 0.470 3 S N 0.207 115.833 115.700 -0.124 0.000 2.652 3 S HA 0.222 4.691 4.470 -0.002 0.000 0.270 3 S C 0.880 175.542 174.600 0.103 0.000 1.243 3 S CA -0.355 57.851 58.200 0.010 0.000 0.999 3 S CB 1.149 64.338 63.200 -0.018 0.000 0.973 3 S HN 0.618 nan 8.310 nan 0.000 0.544 4 E N 1.610 121.915 120.200 0.175 0.000 2.110 4 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 4 E C 1.983 178.679 176.600 0.160 0.000 0.988 4 E CA 1.876 58.418 56.400 0.236 0.000 0.804 4 E CB -1.165 28.620 29.700 0.142 0.000 0.745 4 E HN 0.849 nan 8.360 nan 0.000 0.458 5 G N 0.300 109.141 108.800 0.070 0.000 2.418 5 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 5 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 5 G C 1.422 176.327 174.900 0.009 0.000 1.158 5 G CA 0.894 46.011 45.100 0.029 0.000 0.771 5 G HN 0.387 nan 8.290 nan 0.000 0.545 6 E N -0.457 119.712 120.200 -0.051 0.000 2.072 6 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 6 E C 2.205 178.739 176.600 -0.111 0.000 0.985 6 E CA 0.648 56.963 56.400 -0.141 0.000 0.801 6 E CB -0.205 29.329 29.700 -0.277 0.000 0.750 6 E HN 0.712 nan 8.360 nan 0.000 0.452 7 W N 1.725 123.035 121.300 0.016 0.000 2.363 7 W HA -0.166 4.493 4.660 -0.001 0.000 0.296 7 W C 2.412 178.953 176.519 0.036 0.000 1.212 7 W CA 0.672 58.030 57.345 0.023 0.000 1.260 7 W CB 0.023 29.494 29.460 0.017 0.000 1.131 7 W HN 0.102 nan 8.180 nan 0.000 0.530 8 Q N 0.098 120.045 119.800 0.245 0.000 2.167 8 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 8 Q C 2.144 178.230 176.000 0.144 0.000 0.970 8 Q CA 1.172 57.070 55.803 0.159 0.000 0.855 8 Q CB -0.526 28.256 28.738 0.073 0.000 0.911 8 Q HN 0.432 nan 8.270 nan 0.000 0.438 9 L N -0.180 121.108 121.223 0.109 0.000 2.093 9 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 9 L C 2.320 179.315 176.870 0.209 0.000 1.085 9 L CA 0.593 55.507 54.840 0.123 0.000 0.755 9 L CB -0.343 41.743 42.059 0.046 0.000 0.904 9 L HN 0.070 nan 8.230 nan 0.000 0.435 10 V N 0.205 120.238 119.914 0.198 0.000 2.307 10 V HA -0.269 3.850 4.120 -0.002 0.000 0.245 10 V C 2.324 178.599 176.094 0.302 0.000 1.045 10 V CA 1.604 64.054 62.300 0.250 0.000 1.024 10 V CB -0.314 31.651 31.823 0.236 0.000 0.651 10 V HN 0.347 nan 8.190 nan 0.000 0.449 11 L N -0.883 120.513 121.223 0.289 0.000 2.201 11 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 11 L C 2.495 179.532 176.870 0.278 0.000 1.105 11 L CA 1.410 56.413 54.840 0.271 0.000 0.775 11 L CB -0.798 41.386 42.059 0.208 0.000 0.913 11 L HN 0.479 nan 8.230 nan 0.000 0.440 12 H N -0.713 118.445 119.070 0.146 0.000 2.357 12 H HA -0.148 4.407 4.556 -0.002 0.000 0.301 12 H C 2.279 177.649 175.328 0.069 0.000 1.082 12 H CA 1.721 57.827 56.048 0.096 0.000 1.342 12 H CB 0.521 30.335 29.762 0.087 0.000 1.389 12 H HN 0.166 nan 8.280 nan 0.000 0.511 13 V N 0.478 120.487 119.914 0.159 0.000 2.649 13 V HA -0.146 3.973 4.120 -0.002 0.000 0.248 13 V C 2.049 178.087 176.094 -0.094 0.000 1.054 13 V CA 0.909 63.211 62.300 0.004 0.000 1.073 13 V CB -0.562 31.377 31.823 0.193 0.000 0.699 13 V HN 0.562 nan 8.190 nan 0.000 0.463 14 W N 0.439 121.681 121.300 -0.096 0.000 2.392 14 W HA -0.147 4.512 4.660 -0.001 0.000 0.279 14 W C 2.249 178.661 176.519 -0.179 0.000 1.225 14 W CA 1.365 58.631 57.345 -0.133 0.000 1.233 14 W CB -0.157 29.275 29.460 -0.047 0.000 1.122 14 W HN 0.430 nan 8.180 nan 0.000 0.561 15 A N 0.676 123.462 122.820 -0.057 0.000 1.972 15 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 15 A C 1.976 179.397 177.584 -0.272 0.000 1.169 15 A CA 1.532 53.492 52.037 -0.127 0.000 0.635 15 A CB -0.508 18.438 19.000 -0.090 0.000 0.810 15 A HN 0.075 nan 8.150 nan 0.000 0.446 16 K N -0.340 119.818 120.400 -0.403 0.000 2.116 16 K HA 0.029 4.348 4.320 -0.002 0.000 0.203 16 K C 1.944 178.201 176.600 -0.571 0.000 1.052 16 K CA 1.113 57.118 56.287 -0.470 0.000 0.952 16 K CB -0.970 31.064 32.500 -0.777 0.000 0.729 16 K HN 0.340 nan 8.250 nan 0.000 0.446 17 V N 2.325 121.711 119.914 -0.879 0.000 2.392 17 V HA -0.220 3.899 4.120 -0.002 0.000 0.249 17 V C 1.896 177.451 176.094 -0.897 0.000 1.059 17 V CA 1.756 63.245 62.300 -1.352 0.000 1.051 17 V CB -0.528 30.305 31.823 -1.649 0.000 0.658 17 V HN 0.389 nan 8.190 nan 0.000 0.455 18 E N 0.119 119.950 120.200 -0.616 0.000 2.472 18 E HA -0.055 4.294 4.350 -0.002 0.000 0.200 18 E C 2.140 178.624 176.600 -0.194 0.000 1.046 18 E CA 0.751 56.951 56.400 -0.333 0.000 0.871 18 E CB -0.199 29.382 29.700 -0.199 0.000 0.806 18 E HN 0.638 nan 8.360 nan 0.000 0.533 19 A N 1.551 124.260 122.820 -0.184 0.000 2.067 19 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 19 A C 0.997 178.560 177.584 -0.035 0.000 1.158 19 A CA 1.168 53.158 52.037 -0.078 0.000 0.661 19 A CB 0.281 19.258 19.000 -0.039 0.000 0.801 19 A HN 0.154 nan 8.150 nan 0.000 0.452 20 D N -1.770 118.613 120.400 -0.028 0.000 3.036 20 D HA 0.216 4.855 4.640 -0.002 0.000 0.244 20 D C 0.542 176.882 176.300 0.066 0.000 1.337 20 D CA -0.176 53.844 54.000 0.034 0.000 0.829 20 D CB -0.029 40.815 40.800 0.073 0.000 1.478 20 D HN -0.127 nan 8.370 nan 0.000 0.570 21 V N 1.500 121.385 119.914 -0.049 0.000 2.392 21 V HA -0.189 3.930 4.120 -0.002 0.000 0.249 21 V C 2.664 178.761 176.094 0.005 0.000 1.059 21 V CA 2.200 64.453 62.300 -0.078 0.000 1.051 21 V CB -0.811 30.962 31.823 -0.083 0.000 0.658 21 V HN 0.572 nan 8.190 nan 0.000 0.455 22 A N 0.804 123.630 122.820 0.010 0.000 1.883 22 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 22 A C 2.451 180.032 177.584 -0.005 0.000 1.186 22 A CA 2.076 54.115 52.037 0.003 0.000 0.624 22 A CB -1.273 17.727 19.000 -0.000 0.000 0.822 22 A HN 0.527 nan 8.150 nan 0.000 0.444 23 G N -1.391 107.410 108.800 0.003 0.000 2.418 23 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 23 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 23 G C 1.377 176.213 174.900 -0.107 0.000 1.158 23 G CA 1.301 46.364 45.100 -0.060 0.000 0.771 23 G HN 0.688 nan 8.290 nan 0.000 0.545 24 H N 0.145 119.149 119.070 -0.110 0.000 2.389 24 H HA 0.062 4.617 4.556 -0.002 0.000 0.299 24 H C 2.801 178.061 175.328 -0.113 0.000 1.081 24 H CA 1.179 57.151 56.048 -0.128 0.000 1.345 24 H CB -0.349 29.299 29.762 -0.189 0.000 1.393 24 H HN 0.347 nan 8.280 nan 0.000 0.520 25 G N 0.192 109.006 108.800 0.022 0.000 2.418 25 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 25 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 25 G C 1.465 176.318 174.900 -0.078 0.000 1.158 25 G CA 0.714 45.800 45.100 -0.022 0.000 0.771 25 G HN 0.404 nan 8.290 nan 0.000 0.545 26 Q N 0.068 119.818 119.800 -0.084 0.000 2.050 26 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 26 Q C 2.326 178.250 176.000 -0.127 0.000 0.980 26 Q CA 1.446 57.182 55.803 -0.111 0.000 0.840 26 Q CB -0.153 28.530 28.738 -0.091 0.000 0.898 26 Q HN 0.308 nan 8.270 nan 0.000 0.424 27 D N 0.566 120.895 120.400 -0.118 0.000 2.104 27 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 27 D C 1.796 178.030 176.300 -0.110 0.000 0.994 27 D CA 1.103 55.034 54.000 -0.115 0.000 0.830 27 D CB -0.170 40.547 40.800 -0.137 0.000 0.959 27 D HN 0.215 nan 8.370 nan 0.000 0.452 28 I N 0.184 120.694 120.570 -0.100 0.000 2.202 28 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 28 I C 2.388 178.373 176.117 -0.219 0.000 1.091 28 I CA 0.658 61.900 61.300 -0.097 0.000 1.368 28 I CB -0.087 37.892 38.000 -0.036 0.000 1.058 28 I HN -0.017 nan 8.210 nan 0.000 0.410 29 L N 0.109 121.145 121.223 -0.312 0.000 2.056 29 L HA -0.196 4.143 4.340 -0.002 0.000 0.207 29 L C 2.507 178.888 176.870 -0.816 0.000 1.078 29 L CA 1.426 55.869 54.840 -0.661 0.000 0.749 29 L CB -0.427 41.276 42.059 -0.594 0.000 0.901 29 L HN 0.221 nan 8.230 nan 0.000 0.433 30 I N -0.212 120.128 120.570 -0.385 0.000 2.226 30 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 30 I C 2.791 178.797 176.117 -0.185 0.000 1.100 30 I CA 0.969 62.150 61.300 -0.198 0.000 1.374 30 I CB -0.243 37.694 38.000 -0.103 0.000 1.057 30 I HN 0.259 nan 8.210 nan 0.000 0.413 31 R N 1.659 122.043 120.500 -0.193 0.000 2.096 31 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 31 R C 2.087 178.273 176.300 -0.189 0.000 1.127 31 R CA 1.631 57.631 56.100 -0.167 0.000 0.968 31 R CB -1.015 29.216 30.300 -0.115 0.000 0.861 31 R HN 0.294 nan 8.270 nan 0.000 0.440 32 L N -0.154 120.918 121.223 -0.251 0.000 1.994 32 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 32 L C 1.808 178.620 176.870 -0.097 0.000 1.071 32 L CA 1.830 56.553 54.840 -0.195 0.000 0.745 32 L CB -0.762 41.098 42.059 -0.331 0.000 0.892 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 F N 0.306 120.196 119.950 -0.100 0.000 2.216 33 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 33 F C 2.376 178.098 175.800 -0.130 0.000 1.085 33 F CA 1.098 59.030 58.000 -0.114 0.000 1.326 33 F CB -1.007 37.907 39.000 -0.144 0.000 1.027 33 F HN 0.160 nan 8.300 nan 0.000 0.497 34 K N -0.653 119.756 120.400 0.016 0.000 2.186 34 K HA 0.016 4.335 4.320 -0.002 0.000 0.202 34 K C 2.136 178.629 176.600 -0.178 0.000 1.052 34 K CA 1.100 57.345 56.287 -0.069 0.000 0.965 34 K CB -0.209 32.241 32.500 -0.084 0.000 0.746 34 K HN 0.067 nan 8.250 nan 0.000 0.457 35 S N -0.072 115.461 115.700 -0.277 0.000 2.414 35 S HA -0.015 4.454 4.470 -0.002 0.000 0.227 35 S C 0.377 174.425 174.600 -0.920 0.000 1.022 35 S CA 0.630 58.494 58.200 -0.559 0.000 0.958 35 S CB 0.059 62.902 63.200 -0.594 0.000 0.797 35 S HN 0.305 nan 8.310 nan 0.000 0.493 36 H N -0.551 118.363 119.070 -0.261 0.000 2.538 36 H HA 0.248 4.803 4.556 -0.001 0.000 0.239 36 H C -2.433 172.811 175.328 -0.141 0.000 1.401 36 H CA -1.568 54.275 56.048 -0.342 0.000 1.499 36 H CB 0.814 30.126 29.762 -0.749 0.000 1.624 36 H HN 0.098 nan 8.280 nan 0.000 0.524 37 P HA -0.247 nan 4.420 nan 0.000 0.217 37 P C 1.823 179.149 177.300 0.043 0.000 1.148 37 P CA 1.465 64.576 63.100 0.019 0.000 0.834 37 P CB 0.413 32.106 31.700 -0.012 0.000 0.783 38 E N -0.290 119.943 120.200 0.054 0.000 2.160 38 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 38 E C 1.544 178.207 176.600 0.106 0.000 0.991 38 E CA 2.188 58.650 56.400 0.104 0.000 0.810 38 E CB -1.730 28.074 29.700 0.173 0.000 0.742 38 E HN 0.336 nan 8.360 nan 0.000 0.466 39 T N -0.065 114.489 114.554 -0.001 0.000 2.833 39 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 39 T C 1.983 176.922 174.700 0.398 0.000 1.054 39 T CA 1.069 63.209 62.100 0.067 0.000 1.135 39 T CB -0.402 68.522 68.868 0.094 0.000 0.869 39 T HN 0.142 nan 8.240 nan 0.000 0.466 40 L N 1.666 122.994 121.223 0.174 0.000 2.191 40 L HA 0.056 4.395 4.340 -0.002 0.000 0.212 40 L C 2.302 179.253 176.870 0.135 0.000 1.103 40 L CA 1.573 56.305 54.840 -0.181 0.000 0.769 40 L CB -0.825 40.886 42.059 -0.579 0.000 0.908 40 L HN 0.323 nan 8.230 nan 0.000 0.438 41 E N -0.753 119.543 120.200 0.160 0.000 2.333 41 E HA -0.185 4.164 4.350 -0.002 0.000 0.198 41 E C 1.562 178.281 176.600 0.199 0.000 1.007 41 E CA 0.540 57.036 56.400 0.160 0.000 0.845 41 E CB -0.013 29.775 29.700 0.147 0.000 0.766 41 E HN 0.380 nan 8.360 nan 0.000 0.507 42 K N 0.153 120.714 120.400 0.269 0.000 2.432 42 K HA 0.010 4.329 4.320 -0.002 0.000 0.196 42 K C -0.053 176.506 176.600 -0.068 0.000 1.038 42 K CA 0.390 56.734 56.287 0.096 0.000 0.986 42 K CB 0.127 32.665 32.500 0.065 0.000 0.782 42 K HN 0.071 nan 8.250 nan 0.000 0.485 43 F N 1.911 121.928 119.950 0.113 0.000 2.309 43 F HA 0.165 4.691 4.527 -0.002 0.000 0.366 43 F C 1.056 176.899 175.800 0.070 0.000 1.104 43 F CA -0.845 57.238 58.000 0.138 0.000 1.179 43 F CB 0.657 39.819 39.000 0.268 0.000 1.437 43 F HN -0.120 nan 8.300 nan 0.000 0.528 44 D N 1.029 121.508 120.400 0.133 0.000 2.221 44 D HA -0.177 4.462 4.640 -0.002 0.000 0.204 44 D C 2.139 178.441 176.300 0.003 0.000 0.982 44 D CA 1.190 55.227 54.000 0.061 0.000 0.857 44 D CB 0.068 40.879 40.800 0.019 0.000 0.934 44 D HN 0.486 nan 8.370 nan 0.000 0.475 45 R N -0.940 119.507 120.500 -0.090 0.000 2.240 45 R HA 0.020 4.359 4.340 -0.002 0.000 0.203 45 R C 0.851 176.797 176.300 -0.591 0.000 1.011 45 R CA 0.453 56.306 56.100 -0.412 0.000 1.007 45 R CB 0.225 30.125 30.300 -0.665 0.000 0.911 45 R HN 0.115 nan 8.270 nan 0.000 0.468 46 F N -1.616 118.453 119.950 0.200 0.000 2.798 46 F HA 0.228 4.754 4.527 -0.002 0.000 0.328 46 F C 1.435 177.157 175.800 -0.131 0.000 1.098 46 F CA -0.412 57.607 58.000 0.032 0.000 1.172 46 F CB 0.354 39.300 39.000 -0.090 0.000 1.072 46 F HN -0.231 nan 8.300 nan 0.000 0.555 47 K N 1.101 121.584 120.400 0.137 0.000 2.286 47 K HA -0.212 4.107 4.320 -0.002 0.000 0.203 47 K C 2.057 178.663 176.600 0.009 0.000 1.045 47 K CA 1.976 58.286 56.287 0.039 0.000 0.935 47 K CB -0.528 32.027 32.500 0.091 0.000 0.737 47 K HN 0.483 nan 8.250 nan 0.000 0.460 48 H N -0.254 118.809 119.070 -0.012 0.000 2.502 48 H HA 0.031 4.586 4.556 -0.002 0.000 0.283 48 H C 0.192 175.512 175.328 -0.013 0.000 1.015 48 H CA 0.049 56.090 56.048 -0.013 0.000 1.298 48 H CB -0.700 29.055 29.762 -0.011 0.000 1.411 48 H HN 0.100 nan 8.280 nan 0.000 0.556 49 L N 2.222 123.088 121.223 -0.594 0.000 2.584 49 L HA -0.032 4.307 4.340 -0.002 0.000 0.272 49 L C 1.218 177.980 176.870 -0.181 0.000 1.195 49 L CA 0.325 54.938 54.840 -0.378 0.000 0.920 49 L CB 0.624 42.482 42.059 -0.335 0.000 1.173 49 L HN 0.196 nan 8.230 nan 0.000 0.489 50 K N 1.016 121.355 120.400 -0.102 0.000 2.308 50 K HA 0.083 4.402 4.320 -0.002 0.000 0.197 50 K C 0.626 177.195 176.600 -0.051 0.000 1.049 50 K CA 0.577 56.828 56.287 -0.060 0.000 0.991 50 K CB 0.449 32.933 32.500 -0.027 0.000 0.836 50 K HN 0.812 nan 8.250 nan 0.000 0.500 51 T N -2.687 111.838 114.554 -0.049 0.000 2.887 51 T HA 0.205 4.554 4.350 -0.002 0.000 0.292 51 T C 0.720 175.401 174.700 -0.033 0.000 1.087 51 T CA -0.913 61.166 62.100 -0.035 0.000 1.009 51 T CB 2.269 71.122 68.868 -0.025 0.000 1.203 51 T HN 0.035 nan 8.240 nan 0.000 0.518 52 E N 0.193 120.377 120.200 -0.026 0.000 2.150 52 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 52 E C 2.198 178.783 176.600 -0.026 0.000 0.985 52 E CA 1.157 57.543 56.400 -0.024 0.000 0.814 52 E CB -0.449 29.235 29.700 -0.028 0.000 0.752 52 E HN 0.743 nan 8.360 nan 0.000 0.466 53 A N 1.333 124.138 122.820 -0.024 0.000 1.877 53 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 53 A C 1.912 179.485 177.584 -0.017 0.000 1.186 53 A CA 1.712 53.737 52.037 -0.020 0.000 0.620 53 A CB -0.498 18.492 19.000 -0.016 0.000 0.822 53 A HN 0.332 nan 8.150 nan 0.000 0.443 54 E N -0.673 119.516 120.200 -0.019 0.000 2.150 54 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 54 E C 2.072 178.659 176.600 -0.023 0.000 0.985 54 E CA 1.273 57.663 56.400 -0.017 0.000 0.814 54 E CB -0.288 29.395 29.700 -0.029 0.000 0.752 54 E HN 0.677 nan 8.360 nan 0.000 0.466 55 M N 0.730 120.309 119.600 -0.034 0.000 2.099 55 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 55 M C 2.132 178.411 176.300 -0.035 0.000 1.067 55 M CA 1.491 56.770 55.300 -0.035 0.000 1.124 55 M CB -0.152 32.441 32.600 -0.012 0.000 1.353 55 M HN -0.075 nan 8.290 nan 0.000 0.410 56 K N 0.214 120.595 120.400 -0.032 0.000 2.147 56 K HA -0.053 4.266 4.320 -0.002 0.000 0.205 56 K C 1.840 178.428 176.600 -0.020 0.000 1.049 56 K CA 1.307 57.574 56.287 -0.034 0.000 0.936 56 K CB -0.167 32.313 32.500 -0.034 0.000 0.722 56 K HN 0.296 nan 8.250 nan 0.000 0.446 57 A N 0.854 123.670 122.820 -0.008 0.000 2.218 57 A HA 0.009 4.328 4.320 -0.002 0.000 0.209 57 A C 1.025 178.626 177.584 0.027 0.000 1.168 57 A CA 0.073 52.114 52.037 0.008 0.000 0.804 57 A CB 0.134 19.142 19.000 0.012 0.000 0.834 57 A HN 0.125 nan 8.150 nan 0.000 0.482 58 S N 0.267 115.985 115.700 0.030 0.000 2.414 58 S HA 0.183 4.652 4.470 -0.002 0.000 0.290 58 S C 1.038 175.678 174.600 0.068 0.000 1.160 58 S CA -0.147 58.098 58.200 0.075 0.000 1.069 58 S CB 0.524 63.780 63.200 0.095 0.000 1.012 58 S HN 0.442 nan 8.310 nan 0.000 0.510 59 E N 4.271 124.523 120.200 0.087 0.000 2.110 59 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 59 E C 0.993 177.658 176.600 0.108 0.000 0.988 59 E CA 1.924 58.370 56.400 0.076 0.000 0.804 59 E CB -0.137 29.607 29.700 0.072 0.000 0.745 59 E HN 0.790 nan 8.360 nan 0.000 0.458 60 D N -0.300 120.220 120.400 0.200 0.000 2.144 60 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 60 D C 1.909 178.341 176.300 0.221 0.000 0.978 60 D CA 0.792 54.986 54.000 0.323 0.000 0.833 60 D CB -0.174 40.933 40.800 0.512 0.000 0.961 60 D HN 0.218 nan 8.370 nan 0.000 0.470 61 L N 0.475 121.676 121.223 -0.036 0.000 2.093 61 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 61 L C 2.133 178.864 176.870 -0.231 0.000 1.085 61 L CA 1.305 55.819 54.840 -0.544 0.000 0.755 61 L CB -0.071 41.691 42.059 -0.494 0.000 0.904 61 L HN -0.059 nan 8.230 nan 0.000 0.435 62 K N -0.264 120.083 120.400 -0.089 0.000 2.057 62 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 62 K C 2.060 178.652 176.600 -0.014 0.000 1.049 62 K CA 1.136 57.394 56.287 -0.048 0.000 0.931 62 K CB 0.118 32.608 32.500 -0.016 0.000 0.714 62 K HN 0.189 nan 8.250 nan 0.000 0.440 63 K N 0.894 121.309 120.400 0.025 0.000 2.057 63 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 63 K C 2.134 178.773 176.600 0.066 0.000 1.049 63 K CA 0.818 57.140 56.287 0.059 0.000 0.931 63 K CB -0.514 32.045 32.500 0.099 0.000 0.714 63 K HN 0.182 nan 8.250 nan 0.000 0.440 64 L N 1.066 122.323 121.223 0.057 0.000 2.093 64 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 64 L C 2.126 179.026 176.870 0.049 0.000 1.085 64 L CA 2.034 56.922 54.840 0.081 0.000 0.755 64 L CB -1.078 41.020 42.059 0.065 0.000 0.904 64 L HN 0.220 nan 8.230 nan 0.000 0.435 65 G N -1.094 107.696 108.800 -0.017 0.000 2.440 65 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.218 65 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.218 65 G C 1.533 176.450 174.900 0.030 0.000 1.154 65 G CA 1.097 46.189 45.100 -0.013 0.000 0.767 65 G HN 0.331 nan 8.290 nan 0.000 0.552 66 V N 0.908 120.841 119.914 0.032 0.000 2.295 66 V HA -0.176 3.943 4.120 -0.002 0.000 0.246 66 V C 3.161 179.298 176.094 0.071 0.000 1.049 66 V CA 2.349 64.676 62.300 0.045 0.000 1.024 66 V CB -0.930 30.916 31.823 0.039 0.000 0.648 66 V HN 0.388 nan 8.190 nan 0.000 0.447 67 T N 0.308 114.911 114.554 0.082 0.000 2.746 67 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 67 T C 1.953 176.719 174.700 0.110 0.000 1.039 67 T CA 1.715 63.874 62.100 0.099 0.000 1.142 67 T CB -0.446 68.492 68.868 0.117 0.000 0.866 67 T HN 0.483 nan 8.240 nan 0.000 0.444 68 N N 1.478 120.248 118.700 0.116 0.000 2.039 68 N HA -0.047 4.692 4.740 -0.002 0.000 0.193 68 N C 1.895 177.472 175.510 0.112 0.000 1.044 68 N CA 1.370 54.493 53.050 0.122 0.000 0.847 68 N CB -0.479 38.086 38.487 0.130 0.000 1.030 68 N HN 0.356 nan 8.380 nan 0.000 0.422 69 L N 0.312 121.617 121.223 0.138 0.000 2.131 69 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 69 L C 2.211 179.251 176.870 0.282 0.000 1.092 69 L CA 1.119 56.107 54.840 0.246 0.000 0.759 69 L CB -0.704 41.477 42.059 0.203 0.000 0.903 69 L HN 0.209 nan 8.230 nan 0.000 0.435 70 T N -0.103 114.554 114.554 0.171 0.000 2.857 70 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 70 T C 2.047 176.802 174.700 0.092 0.000 1.048 70 T CA 1.154 63.344 62.100 0.150 0.000 1.139 70 T CB -0.066 68.863 68.868 0.101 0.000 0.874 70 T HN 0.428 nan 8.240 nan 0.000 0.455 71 A N 1.292 124.151 122.820 0.065 0.000 1.930 71 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 71 A C 2.203 179.748 177.584 -0.066 0.000 1.175 71 A CA 1.080 53.128 52.037 0.019 0.000 0.627 71 A CB -0.692 18.332 19.000 0.041 0.000 0.815 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 L N 0.125 121.285 121.223 -0.104 0.000 2.056 72 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 72 L C 2.354 178.972 176.870 -0.419 0.000 1.078 72 L CA 2.232 56.885 54.840 -0.311 0.000 0.749 72 L CB -1.103 40.767 42.059 -0.315 0.000 0.901 72 L HN 0.282 nan 8.230 nan 0.000 0.433 73 G N -0.893 107.736 108.800 -0.284 0.000 2.440 73 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 73 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 73 G C 1.600 176.355 174.900 -0.243 0.000 1.154 73 G CA 0.830 45.687 45.100 -0.406 0.000 0.767 73 G HN 0.632 nan 8.290 nan 0.000 0.552 74 A N 0.529 123.285 122.820 -0.107 0.000 1.933 74 A HA 0.081 4.400 4.320 -0.002 0.000 0.218 74 A C 2.394 179.922 177.584 -0.093 0.000 1.175 74 A CA 1.207 53.202 52.037 -0.069 0.000 0.628 74 A CB -0.300 18.688 19.000 -0.021 0.000 0.814 74 A HN 0.391 nan 8.150 nan 0.000 0.444 75 I N -0.399 120.097 120.570 -0.122 0.000 2.202 75 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 75 I C 2.316 178.382 176.117 -0.084 0.000 1.091 75 I CA 1.036 62.294 61.300 -0.070 0.000 1.368 75 I CB -0.280 37.641 38.000 -0.133 0.000 1.058 75 I HN 0.284 nan 8.210 nan 0.000 0.410 76 L N 0.407 121.501 121.223 -0.214 0.000 2.083 76 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 76 L C 2.360 179.087 176.870 -0.237 0.000 1.083 76 L CA 1.444 56.179 54.840 -0.176 0.000 0.752 76 L CB -0.573 41.269 42.059 -0.362 0.000 0.899 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 K N -0.249 120.021 120.400 -0.217 0.000 2.362 77 K HA -0.098 4.221 4.320 -0.002 0.000 0.200 77 K C 1.748 178.205 176.600 -0.240 0.000 1.046 77 K CA 0.566 56.742 56.287 -0.185 0.000 0.952 77 K CB 0.082 32.519 32.500 -0.106 0.000 0.753 77 K HN 0.101 nan 8.250 nan 0.000 0.466 78 K N 0.962 121.220 120.400 -0.236 0.000 2.459 78 K HA 0.008 4.327 4.320 -0.002 0.000 0.193 78 K C -0.027 176.336 176.600 -0.395 0.000 1.030 78 K CA 0.359 56.517 56.287 -0.215 0.000 1.026 78 K CB 0.125 32.577 32.500 -0.080 0.000 0.809 78 K HN 0.060 nan 8.250 nan 0.000 0.504 79 K N 0.004 119.905 120.400 -0.831 0.000 3.278 79 K HA -0.266 4.053 4.320 -0.002 0.000 0.270 79 K C 0.710 176.702 176.600 -1.013 0.000 0.955 79 K CA 0.326 55.498 56.287 -1.858 0.000 0.723 79 K CB -1.818 29.752 32.500 -1.550 0.000 1.382 79 K HN 0.499 nan 8.250 nan 0.000 0.461 80 G N -0.541 107.914 108.800 -0.574 0.000 2.284 80 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.230 80 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.230 80 G C -0.062 174.363 174.900 -0.790 0.000 1.021 80 G CA 0.243 45.056 45.100 -0.479 0.000 0.619 80 G HN 0.547 nan 8.290 nan 0.000 0.510 81 H N 1.459 120.273 119.070 -0.426 0.000 2.638 81 H HA 0.412 4.968 4.556 -0.001 0.000 0.232 81 H C 1.369 176.590 175.328 -0.178 0.000 1.756 81 H CA 0.462 56.347 56.048 -0.272 0.000 1.234 81 H CB -0.644 29.010 29.762 -0.180 0.000 1.616 81 H HN 0.784 nan 8.280 nan 0.000 0.510 82 H N -0.090 118.991 119.070 0.018 0.000 2.507 82 H HA 0.063 4.618 4.556 -0.002 0.000 0.294 82 H C 0.808 176.153 175.328 0.029 0.000 1.064 82 H CA -0.135 55.924 56.048 0.019 0.000 1.138 82 H CB 0.565 30.342 29.762 0.025 0.000 1.515 82 H HN 0.456 nan 8.280 nan 0.000 0.547 83 E N 1.853 122.177 120.200 0.207 0.000 2.070 83 E HA -0.232 4.117 4.350 -0.002 0.000 0.197 83 E C 2.060 178.724 176.600 0.106 0.000 1.004 83 E CA 1.331 57.821 56.400 0.152 0.000 0.805 83 E CB -0.546 29.206 29.700 0.085 0.000 0.744 83 E HN 0.510 nan 8.360 nan 0.000 0.451 84 A N 1.440 124.312 122.820 0.086 0.000 1.902 84 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 84 A C 2.043 179.666 177.584 0.065 0.000 1.181 84 A CA 1.798 53.873 52.037 0.063 0.000 0.623 84 A CB -0.429 18.600 19.000 0.048 0.000 0.818 84 A HN 0.226 nan 8.150 nan 0.000 0.443 85 E N -0.413 119.834 120.200 0.078 0.000 2.107 85 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 85 E C 1.676 178.312 176.600 0.060 0.000 0.982 85 E CA 0.652 57.091 56.400 0.066 0.000 0.809 85 E CB -0.274 29.465 29.700 0.065 0.000 0.756 85 E HN 0.442 nan 8.360 nan 0.000 0.459 86 L N 0.769 122.026 121.223 0.057 0.000 2.291 86 L HA -0.063 4.276 4.340 -0.002 0.000 0.214 86 L C 1.733 178.626 176.870 0.039 0.000 1.120 86 L CA 1.387 56.240 54.840 0.022 0.000 0.799 86 L CB -0.274 41.764 42.059 -0.035 0.000 0.925 86 L HN -0.004 nan 8.230 nan 0.000 0.446 87 K N 0.024 120.455 120.400 0.053 0.000 1.978 87 K HA -0.157 4.162 4.320 -0.002 0.000 0.214 87 K C -0.351 176.290 176.600 0.069 0.000 1.049 87 K CA 1.925 58.246 56.287 0.057 0.000 0.939 87 K CB -1.360 31.171 32.500 0.051 0.000 0.721 87 K HN 0.302 nan 8.250 nan 0.000 0.441 88 P HA -0.171 nan 4.420 nan 0.000 0.217 88 P C 1.505 178.881 177.300 0.126 0.000 1.150 88 P CA 1.104 64.255 63.100 0.085 0.000 0.832 88 P CB 0.088 31.835 31.700 0.078 0.000 0.787 89 L N 0.418 121.716 121.223 0.126 0.000 2.017 89 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 89 L C 2.628 179.620 176.870 0.204 0.000 1.073 89 L CA 2.149 57.083 54.840 0.156 0.000 0.745 89 L CB -1.571 40.526 42.059 0.063 0.000 0.894 89 L HN -0.086 nan 8.230 nan 0.000 0.432 90 A N -1.196 121.711 122.820 0.144 0.000 1.902 90 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 90 A C 2.313 180.057 177.584 0.267 0.000 1.181 90 A CA 1.831 54.008 52.037 0.235 0.000 0.623 90 A CB -0.716 18.369 19.000 0.142 0.000 0.818 90 A HN 0.655 nan 8.150 nan 0.000 0.443 91 Q N 0.350 120.241 119.800 0.153 0.000 2.084 91 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 91 Q C 2.260 178.270 176.000 0.017 0.000 0.978 91 Q CA 2.410 58.256 55.803 0.072 0.000 0.844 91 Q CB -0.218 28.545 28.738 0.042 0.000 0.898 91 Q HN 0.776 nan 8.270 nan 0.000 0.426 92 S N -0.832 114.907 115.700 0.065 0.000 2.383 92 S HA -0.166 4.303 4.470 -0.002 0.000 0.227 92 S C 1.510 175.994 174.600 -0.192 0.000 1.026 92 S CA 1.261 59.404 58.200 -0.094 0.000 0.981 92 S CB -0.537 62.669 63.200 0.009 0.000 0.818 92 S HN 0.529 nan 8.310 nan 0.000 0.472 93 H N 1.504 120.609 119.070 0.058 0.000 2.502 93 H HA 0.452 5.007 4.556 -0.002 0.000 0.283 93 H C 2.306 177.554 175.328 -0.133 0.000 1.015 93 H CA 0.938 57.074 56.048 0.146 0.000 1.298 93 H CB -0.356 29.610 29.762 0.340 0.000 1.411 93 H HN 0.592 nan 8.280 nan 0.000 0.556 94 A N -0.510 122.205 122.820 -0.175 0.000 1.911 94 A HA -0.041 4.278 4.320 -0.002 0.000 0.212 94 A C 2.149 179.252 177.584 -0.802 0.000 1.189 94 A CA 1.550 53.116 52.037 -0.785 0.000 0.639 94 A CB -0.303 18.413 19.000 -0.474 0.000 0.839 94 A HN 0.371 nan 8.150 nan 0.000 0.449 95 T N -1.089 113.209 114.554 -0.427 0.000 3.010 95 T HA 0.069 4.418 4.350 -0.002 0.000 0.252 95 T C 1.895 176.397 174.700 -0.331 0.000 1.047 95 T CA 1.259 63.151 62.100 -0.346 0.000 1.140 95 T CB 0.146 68.888 68.868 -0.210 0.000 0.885 95 T HN 0.490 nan 8.240 nan 0.000 0.464 96 K N 0.088 120.253 120.400 -0.392 0.000 2.161 96 K HA 0.014 4.333 4.320 -0.002 0.000 0.205 96 K C 2.124 178.500 176.600 -0.373 0.000 1.035 96 K CA 0.363 56.402 56.287 -0.414 0.000 0.970 96 K CB 0.076 32.234 32.500 -0.569 0.000 0.866 96 K HN 0.234 nan 8.250 nan 0.000 0.461 97 H N 0.935 119.852 119.070 -0.254 0.000 2.470 97 H HA 0.086 4.641 4.556 -0.002 0.000 0.289 97 H C 0.033 175.219 175.328 -0.236 0.000 1.033 97 H CA 0.821 56.709 56.048 -0.266 0.000 1.331 97 H CB 0.068 29.594 29.762 -0.394 0.000 1.414 97 H HN 0.084 nan 8.280 nan 0.000 0.545 98 K N 0.443 120.697 120.400 -0.244 0.000 3.619 98 K HA -0.110 4.209 4.320 -0.002 0.000 0.275 98 K C -1.101 175.447 176.600 -0.085 0.000 0.993 98 K CA 0.165 56.236 56.287 -0.360 0.000 0.787 98 K CB -1.477 30.872 32.500 -0.251 0.000 1.431 98 K HN 0.205 nan 8.250 nan 0.000 0.451 99 I N 2.146 122.748 120.570 0.052 0.000 2.306 99 I HA 0.209 4.378 4.170 -0.002 0.000 0.288 99 I C -1.582 174.738 176.117 0.339 0.000 1.036 99 I CA -2.687 58.750 61.300 0.229 0.000 1.221 99 I CB 0.352 38.592 38.000 0.400 0.000 1.385 99 I HN 0.089 nan 8.210 nan 0.000 0.472 100 P HA 0.147 nan 4.420 nan 0.000 0.272 100 P C 1.129 178.477 177.300 0.080 0.000 1.230 100 P CA -0.385 62.730 63.100 0.026 0.000 0.788 100 P CB 1.605 33.143 31.700 -0.270 0.000 0.949 101 I N 1.028 121.633 120.570 0.058 0.000 2.335 101 I HA -0.235 3.934 4.170 -0.002 0.000 0.251 101 I C 2.269 178.332 176.117 -0.091 0.000 1.129 101 I CA 1.770 63.055 61.300 -0.025 0.000 1.402 101 I CB -1.434 36.515 38.000 -0.085 0.000 1.069 101 I HN 0.459 nan 8.210 nan 0.000 0.424 102 K N 0.924 121.229 120.400 -0.159 0.000 2.103 102 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 102 K C 2.048 178.356 176.600 -0.487 0.000 1.048 102 K CA 1.670 57.757 56.287 -0.334 0.000 0.930 102 K CB -0.369 31.961 32.500 -0.284 0.000 0.716 102 K HN 0.171 nan 8.250 nan 0.000 0.444 103 Y N 0.288 120.383 120.300 -0.343 0.000 2.395 103 Y HA 0.053 4.602 4.550 -0.002 0.000 0.293 103 Y C 1.804 177.721 175.900 0.028 0.000 1.123 103 Y CA 0.453 58.486 58.100 -0.111 0.000 1.227 103 Y CB -0.235 38.316 38.460 0.151 0.000 1.012 103 Y HN -0.003 nan 8.280 nan 0.000 0.552 104 L N -0.559 120.767 121.223 0.171 0.000 2.217 104 L HA -0.133 4.206 4.340 -0.002 0.000 0.211 104 L C 1.991 178.936 176.870 0.125 0.000 1.107 104 L CA 1.061 56.005 54.840 0.175 0.000 0.783 104 L CB -0.313 41.805 42.059 0.098 0.000 0.919 104 L HN 0.201 nan 8.230 nan 0.000 0.442 105 E N -0.218 119.982 120.200 0.001 0.000 2.107 105 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 105 E C 2.133 178.811 176.600 0.130 0.000 0.982 105 E CA 0.948 57.353 56.400 0.010 0.000 0.809 105 E CB -0.052 29.584 29.700 -0.107 0.000 0.756 105 E HN 0.293 nan 8.360 nan 0.000 0.459 106 F N 0.966 120.927 119.950 0.017 0.000 2.102 106 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 106 F C 2.299 178.136 175.800 0.062 0.000 1.105 106 F CA 0.597 58.559 58.000 -0.062 0.000 1.239 106 F CB -0.721 38.121 39.000 -0.263 0.000 0.991 106 F HN 0.008 nan 8.300 nan 0.000 0.474 107 I N -1.018 119.727 120.570 0.291 0.000 2.493 107 I HA -0.245 3.924 4.170 -0.002 0.000 0.254 107 I C 2.207 178.432 176.117 0.179 0.000 1.160 107 I CA 0.842 62.264 61.300 0.203 0.000 1.445 107 I CB -0.189 37.931 38.000 0.200 0.000 1.086 107 I HN -0.009 nan 8.210 nan 0.000 0.433 108 S N 0.264 116.079 115.700 0.193 0.000 2.383 108 S HA -0.237 4.232 4.470 -0.002 0.000 0.227 108 S C 1.837 176.546 174.600 0.183 0.000 1.026 108 S CA 1.499 59.805 58.200 0.176 0.000 0.981 108 S CB -0.229 63.074 63.200 0.171 0.000 0.818 108 S HN 0.547 nan 8.310 nan 0.000 0.472 109 E N 1.263 121.584 120.200 0.201 0.000 2.110 109 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 109 E C 2.080 178.795 176.600 0.191 0.000 0.988 109 E CA 1.005 57.528 56.400 0.204 0.000 0.804 109 E CB -0.224 29.622 29.700 0.243 0.000 0.745 109 E HN 0.473 nan 8.360 nan 0.000 0.458 110 A N 1.340 124.258 122.820 0.163 0.000 1.898 110 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 110 A C 2.147 179.810 177.584 0.132 0.000 1.181 110 A CA 1.098 53.204 52.037 0.114 0.000 0.620 110 A CB -0.437 18.591 19.000 0.047 0.000 0.819 110 A HN 0.317 nan 8.150 nan 0.000 0.442 111 I N -0.124 120.524 120.570 0.131 0.000 2.226 111 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 111 I C 2.416 178.597 176.117 0.105 0.000 1.100 111 I CA 1.403 62.777 61.300 0.123 0.000 1.374 111 I CB -1.025 37.071 38.000 0.159 0.000 1.057 111 I HN 0.305 nan 8.210 nan 0.000 0.413 112 I N -0.070 120.607 120.570 0.178 0.000 2.315 112 I HA -0.338 3.831 4.170 -0.002 0.000 0.248 112 I C 2.666 178.916 176.117 0.222 0.000 1.117 112 I CA 1.274 62.725 61.300 0.252 0.000 1.404 112 I CB -0.445 37.750 38.000 0.325 0.000 1.071 112 I HN 0.266 nan 8.210 nan 0.000 0.419 113 H N 0.267 119.408 119.070 0.118 0.000 2.353 113 H HA -0.135 4.420 4.556 -0.002 0.000 0.300 113 H C 2.128 177.501 175.328 0.076 0.000 1.090 113 H CA 1.952 58.063 56.048 0.105 0.000 1.327 113 H CB 0.021 29.817 29.762 0.056 0.000 1.383 113 H HN 0.043 nan 8.280 nan 0.000 0.508 114 V N 0.559 120.521 119.914 0.080 0.000 2.358 114 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 114 V C 2.596 178.615 176.094 -0.124 0.000 1.047 114 V CA 1.665 63.949 62.300 -0.025 0.000 1.035 114 V CB -0.517 31.309 31.823 0.005 0.000 0.658 114 V HN 0.423 nan 8.190 nan 0.000 0.452 115 L N -0.460 120.641 121.223 -0.203 0.000 2.093 115 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 115 L C 2.586 179.244 176.870 -0.354 0.000 1.085 115 L CA 1.951 56.535 54.840 -0.426 0.000 0.755 115 L CB -0.806 40.586 42.059 -1.112 0.000 0.904 115 L HN 0.465 nan 8.230 nan 0.000 0.435 116 H N -0.299 118.641 119.070 -0.217 0.000 2.353 116 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 116 H C 2.368 177.670 175.328 -0.042 0.000 1.090 116 H CA 1.892 58.017 56.048 0.128 0.000 1.327 116 H CB 0.202 30.051 29.762 0.145 0.000 1.383 116 H HN 0.118 nan 8.280 nan 0.000 0.508 117 S N -0.194 115.383 115.700 -0.204 0.000 2.362 117 S HA -0.010 4.459 4.470 -0.002 0.000 0.221 117 S C 2.036 176.472 174.600 -0.273 0.000 1.032 117 S CA 1.053 59.095 58.200 -0.264 0.000 0.973 117 S CB 0.037 63.092 63.200 -0.241 0.000 0.849 117 S HN 0.463 nan 8.310 nan 0.000 0.465 118 R N 0.132 120.440 120.500 -0.320 0.000 2.161 118 R HA 0.113 4.452 4.340 -0.002 0.000 0.213 118 R C 0.241 176.125 176.300 -0.693 0.000 1.055 118 R CA 0.777 56.568 56.100 -0.515 0.000 0.996 118 R CB 0.026 29.935 30.300 -0.653 0.000 0.901 118 R HN 0.388 nan 8.270 nan 0.000 0.456 119 H N 0.267 119.278 119.070 -0.098 0.000 2.500 119 H HA 0.182 4.737 4.556 -0.002 0.000 0.243 119 H C -1.842 173.502 175.328 0.026 0.000 1.318 119 H CA -1.895 54.130 56.048 -0.038 0.000 1.077 119 H CB 0.890 30.628 29.762 -0.040 0.000 1.748 119 H HN 0.091 nan 8.280 nan 0.000 0.556 120 P HA -0.116 nan 4.420 nan 0.000 0.219 120 P C 1.698 179.049 177.300 0.085 0.000 1.146 120 P CA 1.047 64.162 63.100 0.025 0.000 0.808 120 P CB 0.040 31.698 31.700 -0.071 0.000 0.779 121 G N -0.328 108.527 108.800 0.093 0.000 2.471 121 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.219 121 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.219 121 G C 1.349 176.327 174.900 0.130 0.000 1.125 121 G CA 0.352 45.509 45.100 0.094 0.000 0.775 121 G HN 0.292 nan 8.290 nan 0.000 0.548 122 N N -1.115 117.694 118.700 0.182 0.000 2.240 122 N HA 0.144 4.883 4.740 -0.002 0.000 0.240 122 N C -1.022 174.692 175.510 0.340 0.000 1.277 122 N CA -0.274 52.905 53.050 0.216 0.000 0.873 122 N CB 0.974 39.525 38.487 0.106 0.000 1.222 122 N HN 0.174 nan 8.380 nan 0.000 0.507 123 F N 1.246 121.255 119.950 0.098 0.000 2.576 123 F HA 0.430 4.956 4.527 -0.002 0.000 0.365 123 F C 0.883 176.744 175.800 0.102 0.000 1.506 123 F CA -0.820 57.245 58.000 0.109 0.000 1.113 123 F CB 0.191 39.270 39.000 0.133 0.000 1.293 123 F HN -0.155 nan 8.300 nan 0.000 0.540 124 G N 0.407 109.220 108.800 0.022 0.000 2.516 124 G HA2 0.374 4.333 3.960 -0.002 0.000 0.276 124 G HA3 0.374 4.333 3.960 -0.002 0.000 0.276 124 G C 1.128 175.957 174.900 -0.118 0.000 1.390 124 G CA 0.036 45.130 45.100 -0.009 0.000 1.050 124 G HN 0.466 nan 8.290 nan 0.000 0.519 125 A N -0.568 122.210 122.820 -0.071 0.000 1.865 125 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 125 A C 2.034 179.536 177.584 -0.137 0.000 1.191 125 A CA 2.349 54.328 52.037 -0.098 0.000 0.623 125 A CB -0.620 18.350 19.000 -0.050 0.000 0.826 125 A HN 0.530 nan 8.150 nan 0.000 0.444 126 D N -0.083 120.256 120.400 -0.102 0.000 2.117 126 D HA -0.051 4.588 4.640 -0.002 0.000 0.197 126 D C 2.243 178.462 176.300 -0.136 0.000 0.987 126 D CA 1.557 55.497 54.000 -0.099 0.000 0.829 126 D CB -0.482 40.281 40.800 -0.062 0.000 0.961 126 D HN 0.433 nan 8.370 nan 0.000 0.460 127 A N 0.744 123.469 122.820 -0.158 0.000 1.933 127 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 127 A C 2.146 179.487 177.584 -0.404 0.000 1.175 127 A CA 1.727 53.660 52.037 -0.173 0.000 0.628 127 A CB -0.672 18.286 19.000 -0.071 0.000 0.814 127 A HN 0.244 nan 8.150 nan 0.000 0.444 128 Q N -0.621 118.746 119.800 -0.722 0.000 2.119 128 Q HA -0.091 4.248 4.340 -0.002 0.000 0.201 128 Q C 2.026 177.843 176.000 -0.304 0.000 0.972 128 Q CA 1.500 56.772 55.803 -0.886 0.000 0.847 128 Q CB -0.502 27.794 28.738 -0.736 0.000 0.903 128 Q HN 0.579 nan 8.270 nan 0.000 0.433 129 G N 0.274 108.943 108.800 -0.218 0.000 2.418 129 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 129 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 129 G C 1.435 176.266 174.900 -0.115 0.000 1.158 129 G CA 0.849 45.873 45.100 -0.127 0.000 0.771 129 G HN 0.492 nan 8.290 nan 0.000 0.545 130 A N 0.257 123.001 122.820 -0.128 0.000 1.902 130 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 130 A C 2.318 179.841 177.584 -0.103 0.000 1.181 130 A CA 2.261 54.217 52.037 -0.137 0.000 0.623 130 A CB -0.367 18.567 19.000 -0.110 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 M N 0.571 120.171 119.600 0.001 0.000 2.132 131 M HA -0.116 4.363 4.480 -0.002 0.000 0.263 131 M C 1.678 178.024 176.300 0.076 0.000 1.065 131 M CA 2.192 57.563 55.300 0.118 0.000 1.122 131 M CB -0.834 31.998 32.600 0.387 0.000 1.365 131 M HN 0.512 nan 8.290 nan 0.000 0.411 132 N N 0.048 118.778 118.700 0.049 0.000 2.120 132 N HA -0.210 4.529 4.740 -0.002 0.000 0.188 132 N C 1.722 177.234 175.510 0.003 0.000 1.024 132 N CA 1.795 54.872 53.050 0.045 0.000 0.852 132 N CB -0.233 38.269 38.487 0.024 0.000 1.003 132 N HN 0.488 nan 8.380 nan 0.000 0.424 133 K N -0.514 119.852 120.400 -0.057 0.000 2.097 133 K HA -0.027 4.292 4.320 -0.002 0.000 0.206 133 K C 1.818 178.353 176.600 -0.108 0.000 1.049 133 K CA 1.181 57.409 56.287 -0.098 0.000 0.933 133 K CB -0.233 32.167 32.500 -0.167 0.000 0.717 133 K HN 0.282 nan 8.250 nan 0.000 0.442 134 A N 0.907 123.642 122.820 -0.142 0.000 1.898 134 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 134 A C 2.015 179.655 177.584 0.092 0.000 1.181 134 A CA 1.073 53.053 52.037 -0.094 0.000 0.620 134 A CB -0.449 18.491 19.000 -0.100 0.000 0.819 134 A HN 0.278 nan 8.150 nan 0.000 0.442 135 L N -0.808 120.467 121.223 0.087 0.000 2.156 135 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 135 L C 2.461 179.440 176.870 0.181 0.000 1.095 135 L CA 1.129 56.069 54.840 0.165 0.000 0.770 135 L CB -0.537 41.605 42.059 0.138 0.000 0.914 135 L HN 0.461 nan 8.230 nan 0.000 0.439 136 E N 0.128 120.384 120.200 0.093 0.000 2.106 136 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 136 E C 2.091 178.721 176.600 0.050 0.000 0.984 136 E CA 0.895 57.326 56.400 0.051 0.000 0.806 136 E CB -0.048 29.662 29.700 0.017 0.000 0.750 136 E HN 0.254 nan 8.360 nan 0.000 0.458 137 L N 0.666 121.942 121.223 0.088 0.000 2.056 137 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 137 L C 2.110 179.075 176.870 0.158 0.000 1.078 137 L CA 1.454 56.369 54.840 0.125 0.000 0.749 137 L CB -0.581 41.590 42.059 0.186 0.000 0.901 137 L HN 0.062 nan 8.230 nan 0.000 0.433 138 F N 0.762 120.734 119.950 0.036 0.000 2.069 138 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 138 F C 2.524 178.248 175.800 -0.127 0.000 1.113 138 F CA 1.939 59.886 58.000 -0.087 0.000 1.214 138 F CB -0.438 38.509 39.000 -0.088 0.000 0.978 138 F HN 0.032 nan 8.300 nan 0.000 0.474 139 R N 0.271 120.585 120.500 -0.309 0.000 2.115 139 R HA -0.150 4.189 4.340 -0.002 0.000 0.230 139 R C 2.380 178.480 176.300 -0.334 0.000 1.111 139 R CA 1.464 57.301 56.100 -0.438 0.000 0.976 139 R CB -0.480 29.718 30.300 -0.170 0.000 0.870 139 R HN 0.349 nan 8.270 nan 0.000 0.445 140 K N 0.913 121.204 120.400 -0.182 0.000 2.025 140 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 140 K C 1.233 177.743 176.600 -0.150 0.000 1.049 140 K CA 1.791 58.000 56.287 -0.130 0.000 0.933 140 K CB 0.093 32.561 32.500 -0.055 0.000 0.714 140 K HN -0.001 nan 8.250 nan 0.000 0.438 141 D N 0.801 121.118 120.400 -0.139 0.000 2.144 141 D HA -0.106 4.533 4.640 -0.002 0.000 0.200 141 D C 1.923 178.080 176.300 -0.239 0.000 0.978 141 D CA 0.786 54.720 54.000 -0.111 0.000 0.833 141 D CB -0.018 40.805 40.800 0.039 0.000 0.961 141 D HN 0.251 nan 8.370 nan 0.000 0.470 142 I N 1.011 121.305 120.570 -0.459 0.000 2.226 142 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 142 I C 2.337 178.096 176.117 -0.597 0.000 1.100 142 I CA 0.811 61.745 61.300 -0.610 0.000 1.374 142 I CB -0.317 37.099 38.000 -0.973 0.000 1.057 142 I HN -0.071 nan 8.210 nan 0.000 0.413 143 A N 0.860 123.392 122.820 -0.480 0.000 1.902 143 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 143 A C 2.557 180.074 177.584 -0.112 0.000 1.181 143 A CA 1.826 53.683 52.037 -0.300 0.000 0.623 143 A CB -0.687 18.191 19.000 -0.204 0.000 0.818 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 A N -0.594 122.162 122.820 -0.108 0.000 1.902 144 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 144 A C 2.121 179.705 177.584 0.000 0.000 1.181 144 A CA 1.819 53.832 52.037 -0.041 0.000 0.623 144 A CB -0.327 18.649 19.000 -0.039 0.000 0.818 144 A HN 0.320 nan 8.150 nan 0.000 0.443 145 K N -1.074 119.316 120.400 -0.015 0.000 2.057 145 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 145 K C 1.843 178.547 176.600 0.174 0.000 1.050 145 K CA 1.071 57.388 56.287 0.050 0.000 0.935 145 K CB -0.638 31.872 32.500 0.018 0.000 0.715 145 K HN 0.566 nan 8.250 nan 0.000 0.439 146 Y N 1.739 122.043 120.300 0.007 0.000 2.114 146 Y HA -0.232 4.316 4.550 -0.003 0.000 0.282 146 Y C 2.452 178.377 175.900 0.042 0.000 1.165 146 Y CA 1.168 59.308 58.100 0.065 0.000 1.148 146 Y CB -0.603 37.881 38.460 0.041 0.000 0.972 146 Y HN 0.108 nan 8.280 nan 0.000 0.504 147 K N 0.440 120.941 120.400 0.167 0.000 2.057 147 K HA -0.208 4.111 4.320 -0.002 0.000 0.207 147 K C 1.858 178.494 176.600 0.060 0.000 1.049 147 K CA 1.827 58.157 56.287 0.072 0.000 0.931 147 K CB -0.121 32.398 32.500 0.032 0.000 0.714 147 K HN 0.365 nan 8.250 nan 0.000 0.440 148 E N 0.336 120.575 120.200 0.065 0.000 2.153 148 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 148 E C 1.810 178.441 176.600 0.051 0.000 0.988 148 E CA 0.937 57.366 56.400 0.048 0.000 0.811 148 E CB 0.037 29.763 29.700 0.044 0.000 0.746 148 E HN 0.321 nan 8.360 nan 0.000 0.466 149 L N -0.771 120.497 121.223 0.076 0.000 2.492 149 L HA 0.110 4.449 4.340 -0.002 0.000 0.223 149 L C 1.388 178.286 176.870 0.047 0.000 1.132 149 L CA 0.465 55.341 54.840 0.061 0.000 0.850 149 L CB 0.125 42.231 42.059 0.079 0.000 0.966 149 L HN 0.309 nan 8.230 nan 0.000 0.454 150 G N -1.159 107.675 108.800 0.057 0.000 2.141 150 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.231 150 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.231 150 G C 0.303 175.250 174.900 0.078 0.000 0.984 150 G CA 0.332 45.459 45.100 0.045 0.000 0.660 150 G HN 0.295 nan 8.290 nan 0.000 0.525 151 Y N 0.103 120.348 120.300 -0.092 0.000 2.439 151 Y HA 0.386 4.937 4.550 0.002 0.000 0.281 151 Y C 1.447 177.277 175.900 -0.117 0.000 1.145 151 Y CA 1.583 59.584 58.100 -0.167 0.000 1.252 151 Y CB 0.072 38.317 38.460 -0.358 0.000 1.271 151 Y HN 0.517 nan 8.280 nan 0.000 0.516 152 Q N 1.596 121.279 119.800 -0.195 0.000 2.452 152 Q HA -0.111 4.228 4.340 -0.002 0.000 0.318 152 Q C -0.268 175.439 176.000 -0.489 0.000 1.386 152 Q CA 0.689 56.386 55.803 -0.178 0.000 0.872 152 Q CB -1.562 27.115 28.738 -0.103 0.000 1.151 152 Q HN 0.734 nan 8.270 nan 0.000 0.417 153 G N 0.000 108.224 108.800 -0.961 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.545 45.100 -0.925 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925