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 2x2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVAYDSMTG NVKRFIHKLN MPAVQIDEDL VIDEDFILIT YTTGFGNVPE DATA SEQUENCE RVLDFLERNN EKLKGVSASG NRNWGDMFGA SADKISTKYE VPIVSKFELS DATA SEQUENCE GTNNDVEYFK ERVREIA 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 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 L N 5.213 126.515 121.223 0.132 0.000 2.380 2 L HA 0.769 4.662 4.340 -0.743 0.000 0.273 2 L C -1.283 175.729 176.870 0.236 0.000 1.138 2 L CA 0.048 54.982 54.840 0.157 0.000 0.832 2 L CB 1.224 43.372 42.059 0.150 0.000 1.124 2 L HN 0.612 nan 8.230 nan 0.000 0.454 3 V N 5.576 125.623 119.914 0.220 0.000 2.384 3 V HA 0.742 4.416 4.120 -0.743 0.000 0.287 3 V C 0.275 176.520 176.094 0.253 0.000 1.020 3 V CA -0.470 61.999 62.300 0.281 0.000 0.850 3 V CB 0.963 32.936 31.823 0.250 0.000 0.987 3 V HN 0.994 nan 8.190 nan 0.000 0.436 4 A N 5.529 128.518 122.820 0.281 0.000 2.312 4 A HA 0.942 4.816 4.320 -0.743 0.000 0.326 4 A C -0.923 176.759 177.584 0.163 0.000 1.172 4 A CA -0.415 51.677 52.037 0.090 0.000 0.821 4 A CB 0.864 19.800 19.000 -0.107 0.000 1.166 4 A HN 1.177 nan 8.150 nan 0.000 0.493 5 Y N -0.582 119.665 120.300 -0.087 0.000 2.625 5 Y HA 0.815 4.915 4.550 -0.750 0.000 0.338 5 Y C -1.343 174.523 175.900 -0.056 0.000 1.123 5 Y CA -1.465 56.623 58.100 -0.019 0.000 1.046 5 Y CB 1.307 39.792 38.460 0.042 0.000 1.299 5 Y HN 0.532 nan 8.280 nan 0.000 0.464 6 D N 0.165 120.637 120.400 0.119 0.000 2.645 6 D HA 0.613 4.807 4.640 -0.743 0.000 0.228 6 D C -1.702 174.837 176.300 0.398 0.000 1.148 6 D CA -0.242 53.820 54.000 0.103 0.000 0.860 6 D CB 2.579 43.406 40.800 0.045 0.000 1.548 6 D HN 0.700 nan 8.370 nan 0.000 0.460 7 S N 2.133 118.011 115.700 0.297 0.000 2.603 7 S HA 0.325 4.349 4.470 -0.743 0.000 0.274 7 S C 0.076 174.625 174.600 -0.084 0.000 1.168 7 S CA -0.502 57.765 58.200 0.112 0.000 0.963 7 S CB 1.107 64.422 63.200 0.192 0.000 1.078 7 S HN 0.489 nan 8.310 nan 0.000 0.477 8 M N 4.318 123.643 119.600 -0.458 0.000 2.412 8 M HA 0.190 4.223 4.480 -0.743 0.000 0.263 8 M C 1.697 177.878 176.300 -0.198 0.000 1.122 8 M CA 2.244 57.374 55.300 -0.283 0.000 1.179 8 M CB -0.171 32.215 32.600 -0.357 0.000 1.335 8 M HN 0.714 nan 8.290 nan 0.000 0.465 9 T N -3.660 110.745 114.554 -0.247 0.000 3.085 9 T HA 0.558 4.462 4.350 -0.743 0.000 0.264 9 T C 1.227 175.876 174.700 -0.086 0.000 1.019 9 T CA 0.241 62.260 62.100 -0.135 0.000 0.910 9 T CB 0.130 68.926 68.868 -0.120 0.000 1.059 9 T HN 0.650 nan 8.240 nan 0.000 0.542 10 G N 1.827 110.582 108.800 -0.075 0.000 2.213 10 G HA2 -0.302 3.212 3.960 -0.743 0.000 0.226 10 G HA3 -0.302 3.212 3.960 -0.743 0.000 0.226 10 G C 0.958 175.866 174.900 0.013 0.000 0.992 10 G CA 0.182 45.272 45.100 -0.016 0.000 0.632 10 G HN 0.446 nan 8.290 nan 0.000 0.511 11 N N 0.605 119.309 118.700 0.007 0.000 2.106 11 N HA -0.020 4.274 4.740 -0.743 0.000 0.188 11 N C 2.375 177.979 175.510 0.156 0.000 1.029 11 N CA 1.713 54.809 53.050 0.076 0.000 0.848 11 N CB -0.574 37.955 38.487 0.071 0.000 1.007 11 N HN 0.368 nan 8.380 nan 0.000 0.423 12 V N 1.608 121.612 119.914 0.151 0.000 2.343 12 V HA -0.209 3.465 4.120 -0.743 0.000 0.247 12 V C 2.427 178.595 176.094 0.124 0.000 1.051 12 V CA 1.472 63.906 62.300 0.224 0.000 1.036 12 V CB -0.439 31.539 31.823 0.258 0.000 0.654 12 V HN 0.337 nan 8.190 nan 0.000 0.451 13 K N 0.074 120.528 120.400 0.091 0.000 2.057 13 K HA -0.233 3.641 4.320 -0.743 0.000 0.207 13 K C 2.401 179.047 176.600 0.077 0.000 1.049 13 K CA 1.697 57.997 56.287 0.021 0.000 0.931 13 K CB -0.168 32.416 32.500 0.140 0.000 0.714 13 K HN 0.327 nan 8.250 nan 0.000 0.440 14 R N -0.318 120.220 120.500 0.062 0.000 2.073 14 R HA -0.169 3.725 4.340 -0.743 0.000 0.234 14 R C 2.195 178.525 176.300 0.050 0.000 1.134 14 R CA 1.687 57.809 56.100 0.038 0.000 0.952 14 R CB -0.432 29.888 30.300 0.034 0.000 0.850 14 R HN 0.235 nan 8.270 nan 0.000 0.433 15 F N 1.285 121.186 119.950 -0.081 0.000 2.095 15 F HA -0.246 3.846 4.527 -0.725 0.000 0.298 15 F C 2.030 177.677 175.800 -0.254 0.000 1.104 15 F CA 1.429 59.308 58.000 -0.203 0.000 1.232 15 F CB -0.188 38.642 39.000 -0.283 0.000 0.987 15 F HN 0.004 nan 8.300 nan 0.000 0.475 16 I N 0.153 120.621 120.570 -0.170 0.000 2.194 16 I HA -0.340 3.384 4.170 -0.743 0.000 0.246 16 I C 2.319 178.202 176.117 -0.391 0.000 1.093 16 I CA 1.848 62.919 61.300 -0.381 0.000 1.355 16 I CB -1.585 36.003 38.000 -0.686 0.000 1.046 16 I HN 0.251 nan 8.210 nan 0.000 0.413 17 H N 0.604 119.507 119.070 -0.278 0.000 2.457 17 H HA -0.055 4.053 4.556 -0.746 0.000 0.294 17 H C 2.089 177.286 175.328 -0.217 0.000 1.064 17 H CA 1.013 56.941 56.048 -0.201 0.000 1.330 17 H CB -0.051 29.629 29.762 -0.137 0.000 1.395 17 H HN 0.262 nan 8.280 nan 0.000 0.541 18 K N 0.217 120.498 120.400 -0.199 0.000 2.288 18 K HA -0.030 3.844 4.320 -0.743 0.000 0.201 18 K C 1.679 178.093 176.600 -0.310 0.000 1.048 18 K CA 0.594 56.727 56.287 -0.256 0.000 0.956 18 K CB 0.111 32.410 32.500 -0.335 0.000 0.746 18 K HN 0.281 nan 8.250 nan 0.000 0.461 19 L N 0.373 121.358 121.223 -0.397 0.000 2.156 19 L HA -0.093 3.801 4.340 -0.743 0.000 0.208 19 L C 0.143 176.913 176.870 -0.167 0.000 1.095 19 L CA 0.686 55.338 54.840 -0.313 0.000 0.770 19 L CB -0.591 41.262 42.059 -0.343 0.000 0.914 19 L HN 0.324 nan 8.230 nan 0.000 0.439 20 N N -0.820 117.786 118.700 -0.157 0.000 2.725 20 N HA -0.196 4.098 4.740 -0.743 0.000 0.249 20 N C -0.245 175.222 175.510 -0.070 0.000 1.103 20 N CA 0.398 53.388 53.050 -0.100 0.000 0.707 20 N CB -0.823 37.622 38.487 -0.071 0.000 1.043 20 N HN 0.302 nan 8.380 nan 0.000 0.553 21 M N -0.027 119.531 119.600 -0.071 0.000 2.573 21 M HA 0.442 4.476 4.480 -0.743 0.000 0.309 21 M C -2.048 174.240 176.300 -0.020 0.000 1.202 21 M CA -1.808 53.482 55.300 -0.018 0.000 0.975 21 M CB 0.706 33.329 32.600 0.038 0.000 1.600 21 M HN -0.235 nan 8.290 nan 0.000 0.479 22 P HA 0.187 nan 4.420 nan 0.000 0.263 22 P C -1.530 175.792 177.300 0.038 0.000 1.195 22 P CA 0.094 63.204 63.100 0.018 0.000 0.762 22 P CB 0.324 32.044 31.700 0.034 0.000 0.799 23 A N 2.732 125.570 122.820 0.030 0.000 2.520 23 A HA 0.664 4.537 4.320 -0.743 0.000 0.298 23 A C -1.490 176.162 177.584 0.113 0.000 1.051 23 A CA -0.668 51.420 52.037 0.085 0.000 0.690 23 A CB 1.852 20.867 19.000 0.025 0.000 1.281 23 A HN 0.420 nan 8.150 nan 0.000 0.402 24 V N 1.946 121.940 119.914 0.132 0.000 2.686 24 V HA 0.597 4.271 4.120 -0.743 0.000 0.306 24 V C -0.545 175.400 176.094 -0.250 0.000 1.065 24 V CA -0.480 61.811 62.300 -0.015 0.000 0.894 24 V CB 1.857 33.637 31.823 -0.071 0.000 1.004 24 V HN 1.208 nan 8.190 nan 0.000 0.424 25 Q N 5.863 125.399 119.800 -0.440 0.000 2.297 25 Q HA 0.387 4.281 4.340 -0.743 0.000 0.267 25 Q C -0.027 175.650 176.000 -0.539 0.000 1.006 25 Q CA 0.101 55.410 55.803 -0.823 0.000 0.896 25 Q CB 0.884 29.299 28.738 -0.537 0.000 1.186 25 Q HN 0.815 nan 8.270 nan 0.000 0.392 26 I N 0.980 121.175 120.570 -0.626 0.000 2.836 26 I HA 0.433 4.157 4.170 -0.743 0.000 0.285 26 I C -0.433 175.490 176.117 -0.323 0.000 1.174 26 I CA -0.350 60.582 61.300 -0.613 0.000 1.405 26 I CB 0.615 38.054 38.000 -0.934 0.000 1.385 26 I HN 0.821 nan 8.210 nan 0.000 0.594 27 D N 2.544 122.832 120.400 -0.186 0.000 2.768 27 D HA 0.209 4.403 4.640 -0.743 0.000 0.327 27 D C -0.153 176.166 176.300 0.031 0.000 1.302 27 D CA -0.521 53.438 54.000 -0.068 0.000 0.897 27 D CB 0.809 41.568 40.800 -0.067 0.000 1.420 27 D HN 0.531 nan 8.370 nan 0.000 0.494 28 E N -0.953 119.263 120.200 0.026 0.000 2.481 28 E HA 0.113 4.017 4.350 -0.743 0.000 0.195 28 E C 0.273 176.896 176.600 0.039 0.000 1.047 28 E CA 1.071 57.498 56.400 0.046 0.000 0.867 28 E CB -0.079 29.636 29.700 0.025 0.000 0.858 28 E HN 0.596 nan 8.360 nan 0.000 0.513 29 D N -1.322 119.095 120.400 0.029 0.000 2.474 29 D HA 0.006 4.200 4.640 -0.743 0.000 0.213 29 D C 0.286 176.600 176.300 0.024 0.000 1.120 29 D CA -0.471 53.539 54.000 0.017 0.000 0.836 29 D CB -0.012 40.791 40.800 0.005 0.000 1.019 29 D HN -0.004 nan 8.370 nan 0.000 0.507 30 L N 1.843 123.097 121.223 0.051 0.000 2.559 30 L HA 0.255 4.149 4.340 -0.743 0.000 0.274 30 L C -0.835 176.073 176.870 0.064 0.000 1.205 30 L CA 0.196 55.073 54.840 0.062 0.000 0.907 30 L CB 0.901 43.015 42.059 0.091 0.000 1.153 30 L HN -0.000 nan 8.230 nan 0.000 0.490 31 V N 7.337 127.256 119.914 0.009 0.000 2.444 31 V HA 0.424 4.098 4.120 -0.743 0.000 0.294 31 V C 0.174 176.240 176.094 -0.046 0.000 1.022 31 V CA -0.536 61.742 62.300 -0.037 0.000 0.850 31 V CB 1.439 33.239 31.823 -0.039 0.000 0.992 31 V HN 0.615 nan 8.190 nan 0.000 0.426 32 I N 4.805 125.319 120.570 -0.095 0.000 2.336 32 I HA 0.363 4.087 4.170 -0.743 0.000 0.292 32 I C 0.480 176.582 176.117 -0.024 0.000 0.991 32 I CA -0.217 61.026 61.300 -0.096 0.000 1.227 32 I CB 1.597 39.425 38.000 -0.286 0.000 1.366 32 I HN 0.748 nan 8.210 nan 0.000 0.466 33 D N 5.351 125.756 120.400 0.008 0.000 2.424 33 D HA 0.090 4.284 4.640 -0.743 0.000 0.220 33 D C -0.009 176.321 176.300 0.050 0.000 1.150 33 D CA -0.026 53.989 54.000 0.024 0.000 0.831 33 D CB 0.691 41.498 40.800 0.012 0.000 0.981 33 D HN 0.750 nan 8.370 nan 0.000 0.500 34 E N -0.073 120.181 120.200 0.090 0.000 2.430 34 E HA 0.234 4.138 4.350 -0.743 0.000 0.279 34 E C -1.503 175.209 176.600 0.187 0.000 1.003 34 E CA -0.852 55.611 56.400 0.105 0.000 0.801 34 E CB 0.738 30.486 29.700 0.080 0.000 1.313 34 E HN -0.354 nan 8.360 nan 0.000 0.459 35 D N 1.209 121.690 120.400 0.136 0.000 2.525 35 D HA 0.199 4.393 4.640 -0.743 0.000 0.235 35 D C -0.476 175.962 176.300 0.230 0.000 1.137 35 D CA 0.916 54.989 54.000 0.122 0.000 0.868 35 D CB -0.002 40.823 40.800 0.041 0.000 1.180 35 D HN 0.403 nan 8.370 nan 0.000 0.465 36 F N -0.137 119.835 119.950 0.038 0.000 2.645 36 F HA 0.563 4.642 4.527 -0.747 0.000 0.310 36 F C -1.437 174.406 175.800 0.073 0.000 1.102 36 F CA -1.328 56.712 58.000 0.067 0.000 0.952 36 F CB 1.088 40.145 39.000 0.095 0.000 1.326 36 F HN -0.024 nan 8.300 nan 0.000 0.456 37 I N 3.546 124.222 120.570 0.177 0.000 2.377 37 I HA 0.380 4.104 4.170 -0.743 0.000 0.293 37 I C -0.723 175.602 176.117 0.348 0.000 0.987 37 I CA -0.730 60.651 61.300 0.136 0.000 1.185 37 I CB 1.460 39.580 38.000 0.200 0.000 1.341 37 I HN 0.676 nan 8.210 nan 0.000 0.455 38 L N 7.999 129.378 121.223 0.260 0.000 2.289 38 L HA 0.531 4.425 4.340 -0.743 0.000 0.285 38 L C -0.534 176.498 176.870 0.270 0.000 1.049 38 L CA 0.138 55.175 54.840 0.329 0.000 0.804 38 L CB 0.679 42.909 42.059 0.285 0.000 1.195 38 L HN 0.355 nan 8.230 nan 0.000 0.428 39 I N 4.708 125.437 120.570 0.265 0.000 2.355 39 I HA 0.341 4.065 4.170 -0.743 0.000 0.288 39 I C 0.072 176.291 176.117 0.170 0.000 0.999 39 I CA -0.327 61.105 61.300 0.221 0.000 1.163 39 I CB 1.612 39.752 38.000 0.233 0.000 1.316 39 I HN 0.605 nan 8.210 nan 0.000 0.454 40 T N 5.229 119.826 114.554 0.072 0.000 2.942 40 T HA 0.594 4.498 4.350 -0.743 0.000 0.289 40 T C -0.637 174.037 174.700 -0.043 0.000 1.044 40 T CA -0.367 61.726 62.100 -0.012 0.000 1.023 40 T CB 1.167 69.969 68.868 -0.109 0.000 1.123 40 T HN 0.406 nan 8.240 nan 0.000 0.512 41 Y N -0.071 120.176 120.300 -0.088 0.000 2.565 41 Y HA 0.795 4.866 4.550 -0.799 0.000 0.325 41 Y C 0.030 175.831 175.900 -0.165 0.000 1.221 41 Y CA -0.968 57.041 58.100 -0.150 0.000 1.316 41 Y CB 0.436 38.834 38.460 -0.104 0.000 1.404 41 Y HN 0.418 nan 8.280 nan 0.000 0.527 42 T N 1.020 115.503 114.554 -0.119 0.000 2.797 42 T HA 0.453 4.357 4.350 -0.743 0.000 0.279 42 T C -0.682 173.906 174.700 -0.187 0.000 0.991 42 T CA -0.668 61.286 62.100 -0.245 0.000 0.979 42 T CB 1.450 70.143 68.868 -0.292 0.000 0.943 42 T HN 0.822 nan 8.240 nan 0.000 0.444 43 T N 1.213 115.618 114.554 -0.247 0.000 2.916 43 T HA 0.676 4.580 4.350 -0.743 0.000 0.292 43 T C 0.871 175.386 174.700 -0.309 0.000 1.064 43 T CA 0.806 62.791 62.100 -0.192 0.000 1.011 43 T CB 0.841 69.680 68.868 -0.049 0.000 1.152 43 T HN 1.051 nan 8.240 nan 0.000 0.510 44 G N 2.268 110.872 108.800 -0.326 0.000 2.614 44 G HA2 -0.257 3.257 3.960 -0.743 0.000 0.303 44 G HA3 -0.257 3.257 3.960 -0.743 0.000 0.303 44 G C -0.255 174.233 174.900 -0.686 0.000 1.270 44 G CA 0.629 45.474 45.100 -0.424 0.000 0.988 44 G HN 0.736 nan 8.290 nan 0.000 0.551 45 F N 2.767 122.633 119.950 -0.140 0.000 2.467 45 F HA 0.505 4.610 4.527 -0.703 0.000 0.349 45 F C 1.427 177.140 175.800 -0.146 0.000 1.182 45 F CA 0.751 58.699 58.000 -0.087 0.000 1.279 45 F CB 0.618 39.676 39.000 0.097 0.000 1.626 45 F HN 1.509 nan 8.300 nan 0.000 0.596 46 G N 0.834 109.484 108.800 -0.250 0.000 2.143 46 G HA2 -0.282 3.232 3.960 -0.743 0.000 0.248 46 G HA3 -0.282 3.232 3.960 -0.743 0.000 0.248 46 G C 0.108 174.920 174.900 -0.147 0.000 0.991 46 G CA -0.454 44.544 45.100 -0.169 0.000 0.689 46 G HN 0.429 nan 8.290 nan 0.000 0.522 47 N N -0.534 118.063 118.700 -0.172 0.000 2.489 47 N HA 0.522 4.816 4.740 -0.743 0.000 0.284 47 N C 0.449 175.857 175.510 -0.170 0.000 1.158 47 N CA -0.396 52.579 53.050 -0.125 0.000 0.965 47 N CB 1.786 40.224 38.487 -0.082 0.000 1.195 47 N HN 0.057 nan 8.380 nan 0.000 0.506 48 V N 2.751 122.585 119.914 -0.133 0.000 2.555 48 V HA 0.174 3.848 4.120 -0.743 0.000 0.286 48 V C -1.877 174.112 176.094 -0.175 0.000 1.044 48 V CA -1.159 61.047 62.300 -0.156 0.000 1.026 48 V CB 0.549 32.326 31.823 -0.077 0.000 0.981 48 V HN 0.544 nan 8.190 nan 0.000 0.480 49 P HA 0.082 nan 4.420 nan 0.000 0.268 49 P C 0.718 177.955 177.300 -0.104 0.000 1.205 49 P CA -0.089 62.873 63.100 -0.230 0.000 0.771 49 P CB 0.772 32.212 31.700 -0.434 0.000 0.858 50 E N 3.087 123.260 120.200 -0.045 0.000 2.085 50 E HA -0.243 3.661 4.350 -0.743 0.000 0.194 50 E C 1.909 178.514 176.600 0.008 0.000 0.994 50 E CA 1.559 57.954 56.400 -0.009 0.000 0.801 50 E CB -0.276 29.427 29.700 0.006 0.000 0.743 50 E HN 0.273 nan 8.360 nan 0.000 0.453 51 R N -0.475 120.029 120.500 0.006 0.000 2.096 51 R HA -0.105 3.789 4.340 -0.743 0.000 0.235 51 R C 2.107 178.435 176.300 0.046 0.000 1.127 51 R CA 1.467 57.581 56.100 0.024 0.000 0.968 51 R CB -0.160 30.149 30.300 0.015 0.000 0.861 51 R HN 0.164 nan 8.270 nan 0.000 0.440 52 V N 1.222 121.141 119.914 0.009 0.000 2.358 52 V HA -0.228 3.446 4.120 -0.743 0.000 0.246 52 V C 2.338 178.505 176.094 0.121 0.000 1.047 52 V CA 1.536 63.868 62.300 0.053 0.000 1.035 52 V CB -0.368 31.431 31.823 -0.039 0.000 0.658 52 V HN 0.331 nan 8.190 nan 0.000 0.452 53 L N -0.126 121.136 121.223 0.066 0.000 2.042 53 L HA -0.209 3.685 4.340 -0.743 0.000 0.210 53 L C 2.386 179.313 176.870 0.094 0.000 1.076 53 L CA 1.627 56.519 54.840 0.086 0.000 0.749 53 L CB -0.742 41.346 42.059 0.049 0.000 0.893 53 L HN 0.347 nan 8.230 nan 0.000 0.432 54 D N -0.385 120.067 120.400 0.086 0.000 2.117 54 D HA -0.216 3.978 4.640 -0.743 0.000 0.197 54 D C 1.888 178.240 176.300 0.087 0.000 0.987 54 D CA 1.170 55.214 54.000 0.074 0.000 0.829 54 D CB -0.270 40.568 40.800 0.064 0.000 0.961 54 D HN 0.213 nan 8.370 nan 0.000 0.460 55 F N 1.297 121.237 119.950 -0.016 0.000 2.102 55 F HA -0.128 3.952 4.527 -0.744 0.000 0.298 55 F C 2.102 177.889 175.800 -0.022 0.000 1.105 55 F CA 1.193 59.174 58.000 -0.031 0.000 1.239 55 F CB -0.288 38.683 39.000 -0.048 0.000 0.991 55 F HN -0.116 nan 8.300 nan 0.000 0.474 56 L N 0.057 121.271 121.223 -0.014 0.000 2.141 56 L HA -0.177 3.717 4.340 -0.743 0.000 0.209 56 L C 2.404 179.187 176.870 -0.144 0.000 1.094 56 L CA 1.291 56.040 54.840 -0.150 0.000 0.763 56 L CB -0.743 41.300 42.059 -0.027 0.000 0.908 56 L HN 0.194 nan 8.230 nan 0.000 0.437 57 E N 0.106 120.293 120.200 -0.021 0.000 2.130 57 E HA -0.249 3.655 4.350 -0.743 0.000 0.196 57 E C 2.258 178.815 176.600 -0.073 0.000 0.998 57 E CA 1.248 57.651 56.400 0.004 0.000 0.806 57 E CB 0.008 29.717 29.700 0.016 0.000 0.738 57 E HN 0.489 nan 8.360 nan 0.000 0.459 58 R N -0.218 120.186 120.500 -0.161 0.000 2.173 58 R HA 0.099 3.993 4.340 -0.743 0.000 0.208 58 R C 0.986 177.125 176.300 -0.269 0.000 1.035 58 R CA 0.407 56.394 56.100 -0.189 0.000 1.004 58 R CB 0.300 30.482 30.300 -0.196 0.000 0.917 58 R HN 0.029 nan 8.270 nan 0.000 0.462 59 N N 0.859 119.302 118.700 -0.427 0.000 2.365 59 N HA -0.000 4.294 4.740 -0.743 0.000 0.257 59 N C -0.182 175.218 175.510 -0.182 0.000 1.287 59 N CA 0.048 52.851 53.050 -0.412 0.000 0.882 59 N CB 0.787 38.748 38.487 -0.877 0.000 1.250 59 N HN 0.291 nan 8.380 nan 0.000 0.507 60 N N 0.436 119.006 118.700 -0.217 0.000 2.463 60 N HA -0.100 4.194 4.740 -0.743 0.000 0.181 60 N C 1.397 176.821 175.510 -0.143 0.000 1.078 60 N CA 0.367 53.245 53.050 -0.286 0.000 0.902 60 N CB 0.045 38.153 38.487 -0.631 0.000 0.970 60 N HN 0.240 nan 8.380 nan 0.000 0.451 61 E N 0.905 121.070 120.200 -0.058 0.000 2.097 61 E HA -0.196 3.708 4.350 -0.743 0.000 0.196 61 E C 0.728 177.319 176.600 -0.015 0.000 1.000 61 E CA 0.995 57.381 56.400 -0.023 0.000 0.804 61 E CB 0.079 29.775 29.700 -0.006 0.000 0.740 61 E HN 0.274 nan 8.360 nan 0.000 0.454 62 K N 0.591 121.018 120.400 0.045 0.000 2.397 62 K HA 0.099 3.973 4.320 -0.743 0.000 0.202 62 K C 0.145 176.622 176.600 -0.205 0.000 1.022 62 K CA -0.337 55.977 56.287 0.044 0.000 1.141 62 K CB 0.152 32.768 32.500 0.194 0.000 0.857 62 K HN 0.124 nan 8.250 nan 0.000 0.514 63 L N 2.140 123.091 121.223 -0.453 0.000 2.534 63 L HA -0.019 3.875 4.340 -0.743 0.000 0.271 63 L C 0.796 177.401 176.870 -0.442 0.000 1.178 63 L CA 0.833 55.165 54.840 -0.847 0.000 0.907 63 L CB 0.515 42.219 42.059 -0.592 0.000 1.164 63 L HN -0.147 nan 8.230 nan 0.000 0.482 64 K N 3.865 124.012 120.400 -0.421 0.000 2.374 64 K HA 0.491 4.365 4.320 -0.743 0.000 0.202 64 K C 0.261 176.766 176.600 -0.158 0.000 1.040 64 K CA 0.480 56.638 56.287 -0.216 0.000 1.085 64 K CB 0.975 33.380 32.500 -0.158 0.000 0.873 64 K HN 0.797 nan 8.250 nan 0.000 0.539 65 G N 0.053 108.752 108.800 -0.169 0.000 2.355 65 G HA2 0.305 3.819 3.960 -0.743 0.000 0.296 65 G HA3 0.305 3.819 3.960 -0.743 0.000 0.296 65 G C -2.047 172.830 174.900 -0.038 0.000 1.507 65 G CA -0.499 44.550 45.100 -0.086 0.000 0.823 65 G HN -0.094 nan 8.290 nan 0.000 0.569 66 V N -0.236 119.690 119.914 0.020 0.000 2.841 66 V HA 0.871 4.545 4.120 -0.743 0.000 0.310 66 V C -0.489 175.674 176.094 0.115 0.000 1.090 66 V CA -0.364 61.982 62.300 0.075 0.000 0.930 66 V CB 2.137 33.990 31.823 0.050 0.000 1.014 66 V HN 1.163 nan 8.190 nan 0.000 0.425 67 S N 3.948 119.762 115.700 0.190 0.000 2.568 67 S HA 0.940 4.964 4.470 -0.743 0.000 0.302 67 S C -0.437 174.174 174.600 0.018 0.000 1.082 67 S CA -0.129 58.183 58.200 0.186 0.000 1.009 67 S CB 1.789 65.247 63.200 0.430 0.000 1.069 67 S HN 1.373 nan 8.310 nan 0.000 0.500 68 A N 1.410 124.130 122.820 -0.167 0.000 2.355 68 A HA 0.763 4.637 4.320 -0.743 0.000 0.317 68 A C -0.138 176.941 177.584 -0.842 0.000 1.094 68 A CA -0.627 51.186 52.037 -0.373 0.000 0.764 68 A CB 1.375 20.168 19.000 -0.346 0.000 1.230 68 A HN 0.618 nan 8.150 nan 0.000 0.448 69 S N 1.064 116.200 115.700 -0.940 0.000 2.545 69 S HA 0.696 4.719 4.470 -0.743 0.000 0.275 69 S C 0.556 174.886 174.600 -0.450 0.000 1.299 69 S CA 0.531 58.106 58.200 -1.041 0.000 1.048 69 S CB 0.594 63.431 63.200 -0.605 0.000 0.938 69 S HN 1.728 nan 8.310 nan 0.000 0.496 70 G N 2.853 111.502 108.800 -0.252 0.000 2.677 70 G HA2 0.401 3.915 3.960 -0.743 0.000 0.283 70 G HA3 0.401 3.915 3.960 -0.743 0.000 0.283 70 G C -1.610 173.448 174.900 0.264 0.000 1.221 70 G CA -0.505 44.593 45.100 -0.004 0.000 0.851 70 G HN 0.687 nan 8.290 nan 0.000 0.504 71 N N -0.491 118.476 118.700 0.445 0.000 2.503 71 N HA 0.235 4.529 4.740 -0.743 0.000 0.287 71 N C 0.497 176.177 175.510 0.283 0.000 1.096 71 N CA -0.583 52.665 53.050 0.329 0.000 0.936 71 N CB 2.438 41.123 38.487 0.330 0.000 1.570 71 N HN 0.450 nan 8.380 nan 0.000 0.504 72 R N 1.156 121.581 120.500 -0.124 0.000 2.328 72 R HA -0.062 3.832 4.340 -0.743 0.000 0.207 72 R C 0.927 177.202 176.300 -0.041 0.000 1.056 72 R CA 0.666 56.597 56.100 -0.281 0.000 1.016 72 R CB -0.104 29.897 30.300 -0.498 0.000 0.872 72 R HN 0.572 nan 8.270 nan 0.000 0.471 73 N N -0.401 118.311 118.700 0.020 0.000 2.550 73 N HA -0.176 4.118 4.740 -0.743 0.000 0.186 73 N C 0.657 176.098 175.510 -0.115 0.000 1.110 73 N CA 0.696 53.710 53.050 -0.059 0.000 0.912 73 N CB -0.404 38.026 38.487 -0.094 0.000 0.968 73 N HN 0.236 nan 8.380 nan 0.000 0.448 74 W N 0.932 122.263 121.300 0.051 0.000 3.345 74 W HA 0.423 5.098 4.660 0.024 0.000 0.282 74 W C 1.662 178.238 176.519 0.095 0.000 1.302 74 W CA 0.558 57.955 57.345 0.086 0.000 1.724 74 W CB -0.163 29.365 29.460 0.113 0.000 1.104 74 W HN 0.309 nan 8.180 nan 0.000 0.694 75 G N 2.280 111.198 108.800 0.198 0.000 2.622 75 G HA2 -0.494 3.020 3.960 -0.743 0.000 0.307 75 G HA3 -0.494 3.020 3.960 -0.743 0.000 0.307 75 G C 0.820 175.842 174.900 0.203 0.000 1.226 75 G CA 1.106 46.288 45.100 0.137 0.000 0.997 75 G HN 0.306 nan 8.290 nan 0.000 0.551 76 D N 0.626 121.129 120.400 0.172 0.000 2.363 76 D HA 0.113 4.307 4.640 -0.743 0.000 0.226 76 D C 2.156 178.568 176.300 0.186 0.000 1.020 76 D CA 0.995 55.093 54.000 0.163 0.000 0.892 76 D CB -0.226 40.640 40.800 0.111 0.000 0.900 76 D HN 0.545 nan 8.370 nan 0.000 0.531 77 M N -0.429 119.324 119.600 0.254 0.000 2.495 77 M HA 0.139 4.173 4.480 -0.743 0.000 0.237 77 M C 0.041 176.466 176.300 0.207 0.000 1.131 77 M CA -0.476 54.960 55.300 0.227 0.000 1.032 77 M CB 0.034 32.831 32.600 0.329 0.000 1.513 77 M HN -0.113 nan 8.290 nan 0.000 0.488 78 F N 2.180 122.201 119.950 0.118 0.000 2.571 78 F HA 0.269 4.319 4.527 -0.795 0.000 0.390 78 F C 1.251 177.046 175.800 -0.008 0.000 1.043 78 F CA 0.859 58.900 58.000 0.069 0.000 1.164 78 F CB -0.161 38.883 39.000 0.073 0.000 1.049 78 F HN 0.454 nan 8.300 nan 0.000 0.552 79 G N 4.332 112.804 108.800 -0.546 0.000 2.225 79 G HA2 -0.280 3.234 3.960 -0.743 0.000 0.267 79 G HA3 -0.280 3.234 3.960 -0.743 0.000 0.267 79 G C 1.003 175.706 174.900 -0.328 0.000 1.024 79 G CA 0.485 45.217 45.100 -0.612 0.000 0.784 79 G HN 1.485 nan 8.290 nan 0.000 0.507 80 A N 0.170 122.866 122.820 -0.206 0.000 2.121 80 A HA 0.220 4.094 4.320 -0.743 0.000 0.218 80 A C 2.636 180.144 177.584 -0.127 0.000 1.154 80 A CA 2.239 54.201 52.037 -0.124 0.000 0.679 80 A CB -0.598 18.360 19.000 -0.071 0.000 0.795 80 A HN 1.724 nan 8.150 nan 0.000 0.458 81 S N 0.500 116.100 115.700 -0.167 0.000 2.370 81 S HA -0.110 3.914 4.470 -0.743 0.000 0.226 81 S C 2.071 176.611 174.600 -0.100 0.000 1.033 81 S CA 1.384 59.499 58.200 -0.142 0.000 1.011 81 S CB -0.766 62.318 63.200 -0.193 0.000 0.852 81 S HN 0.896 nan 8.310 nan 0.000 0.457 82 A N 2.424 125.171 122.820 -0.121 0.000 1.898 82 A HA -0.116 3.758 4.320 -0.743 0.000 0.216 82 A C 2.026 179.582 177.584 -0.047 0.000 1.181 82 A CA 1.544 53.536 52.037 -0.075 0.000 0.620 82 A CB -0.837 18.105 19.000 -0.097 0.000 0.819 82 A HN 0.565 nan 8.150 nan 0.000 0.442 83 D N -0.094 120.269 120.400 -0.061 0.000 2.123 83 D HA -0.153 4.041 4.640 -0.743 0.000 0.196 83 D C 1.885 178.168 176.300 -0.028 0.000 0.992 83 D CA 1.502 55.480 54.000 -0.036 0.000 0.833 83 D CB -0.191 40.589 40.800 -0.034 0.000 0.954 83 D HN 0.495 nan 8.370 nan 0.000 0.455 84 K N 0.399 120.778 120.400 -0.035 0.000 2.026 84 K HA -0.075 3.799 4.320 -0.743 0.000 0.208 84 K C 2.376 178.964 176.600 -0.020 0.000 1.048 84 K CA 0.712 56.978 56.287 -0.034 0.000 0.929 84 K CB -0.024 32.453 32.500 -0.038 0.000 0.713 84 K HN 0.139 nan 8.250 nan 0.000 0.439 85 I N 0.430 121.015 120.570 0.025 0.000 2.252 85 I HA -0.268 3.456 4.170 -0.743 0.000 0.245 85 I C 2.648 178.838 176.117 0.121 0.000 1.102 85 I CA 0.896 62.274 61.300 0.130 0.000 1.385 85 I CB -0.287 37.799 38.000 0.144 0.000 1.064 85 I HN 0.157 nan 8.210 nan 0.000 0.414 86 S N 0.176 115.909 115.700 0.054 0.000 2.359 86 S HA -0.214 3.810 4.470 -0.743 0.000 0.224 86 S C 2.098 176.706 174.600 0.013 0.000 1.035 86 S CA 2.403 60.625 58.200 0.037 0.000 1.018 86 S CB -0.357 62.851 63.200 0.014 0.000 0.876 86 S HN 0.421 nan 8.310 nan 0.000 0.448 87 T N 1.452 115.996 114.554 -0.016 0.000 2.777 87 T HA -0.038 3.866 4.350 -0.743 0.000 0.266 87 T C 1.879 176.529 174.700 -0.084 0.000 1.040 87 T CA 1.525 63.601 62.100 -0.040 0.000 1.141 87 T CB -0.245 68.597 68.868 -0.043 0.000 0.868 87 T HN 0.491 nan 8.240 nan 0.000 0.444 88 K N -0.123 120.184 120.400 -0.154 0.000 2.025 88 K HA -0.065 3.809 4.320 -0.743 0.000 0.207 88 K C 1.445 177.817 176.600 -0.380 0.000 1.049 88 K CA 1.319 57.406 56.287 -0.334 0.000 0.933 88 K CB -0.100 32.068 32.500 -0.553 0.000 0.714 88 K HN 0.347 nan 8.250 nan 0.000 0.438 89 Y N 1.171 121.457 120.300 -0.023 0.000 2.457 89 Y HA 0.193 4.294 4.550 -0.748 0.000 0.263 89 Y C -0.360 175.521 175.900 -0.033 0.000 1.164 89 Y CA 0.057 58.141 58.100 -0.028 0.000 1.274 89 Y CB 0.383 38.823 38.460 -0.032 0.000 1.097 89 Y HN 0.129 nan 8.280 nan 0.000 0.523 90 E N 0.232 120.471 120.200 0.065 0.000 2.271 90 E HA -0.143 3.761 4.350 -0.743 0.000 0.223 90 E C -0.774 175.845 176.600 0.032 0.000 1.223 90 E CA 0.534 56.953 56.400 0.032 0.000 0.704 90 E CB -1.843 27.867 29.700 0.016 0.000 1.194 90 E HN 0.254 nan 8.360 nan 0.000 0.375 91 V N -3.206 116.730 119.914 0.036 0.000 2.914 91 V HA 0.780 4.454 4.120 -0.743 0.000 0.314 91 V C -2.386 173.707 176.094 -0.001 0.000 1.084 91 V CA -2.331 59.971 62.300 0.003 0.000 0.963 91 V CB 2.094 33.906 31.823 -0.018 0.000 1.025 91 V HN -0.076 nan 8.190 nan 0.000 0.432 92 P HA 0.393 nan 4.420 nan 0.000 0.274 92 P C -0.343 176.955 177.300 -0.004 0.000 1.231 92 P CA -0.205 62.888 63.100 -0.012 0.000 0.790 92 P CB 0.801 32.485 31.700 -0.027 0.000 0.951 93 I N 2.373 122.949 120.570 0.010 0.000 2.347 93 I HA -0.025 3.699 4.170 -0.743 0.000 0.294 93 I C 1.915 178.054 176.117 0.037 0.000 1.090 93 I CA -0.350 60.965 61.300 0.025 0.000 1.314 93 I CB 0.511 38.526 38.000 0.025 0.000 1.423 93 I HN 0.120 nan 8.210 nan 0.000 0.503 94 V N 4.650 124.584 119.914 0.033 0.000 2.255 94 V HA -0.181 3.493 4.120 -0.743 0.000 0.247 94 V C 0.999 177.158 176.094 0.108 0.000 1.051 94 V CA 1.866 64.162 62.300 -0.006 0.000 1.018 94 V CB -0.592 31.188 31.823 -0.073 0.000 0.641 94 V HN 0.953 nan 8.190 nan 0.000 0.445 95 S N -1.920 113.919 115.700 0.232 0.000 2.595 95 S HA 0.554 4.578 4.470 -0.743 0.000 0.270 95 S C -1.378 173.358 174.600 0.228 0.000 1.145 95 S CA -1.122 57.299 58.200 0.368 0.000 0.825 95 S CB 2.175 65.729 63.200 0.590 0.000 1.107 95 S HN 0.271 nan 8.310 nan 0.000 0.461 96 K N 0.625 121.134 120.400 0.182 0.000 2.316 96 K HA 0.785 4.659 4.320 -0.743 0.000 0.251 96 K C -1.378 175.338 176.600 0.194 0.000 0.934 96 K CA -0.636 55.620 56.287 -0.053 0.000 0.802 96 K CB 1.673 33.968 32.500 -0.342 0.000 1.171 96 K HN 0.668 nan 8.250 nan 0.000 0.426 97 F N -1.455 118.513 119.950 0.029 0.000 2.626 97 F HA 0.483 4.591 4.527 -0.697 0.000 0.311 97 F C -0.680 175.256 175.800 0.227 0.000 1.088 97 F CA -1.235 56.845 58.000 0.134 0.000 0.949 97 F CB 1.165 40.127 39.000 -0.063 0.000 1.322 97 F HN 0.286 nan 8.300 nan 0.000 0.461 98 E N 3.044 123.483 120.200 0.399 0.000 2.249 98 E HA 0.525 4.429 4.350 -0.743 0.000 0.280 98 E C -0.112 176.652 176.600 0.273 0.000 1.016 98 E CA -0.513 56.053 56.400 0.276 0.000 0.830 98 E CB 1.358 31.157 29.700 0.166 0.000 1.081 98 E HN 0.780 nan 8.360 nan 0.000 0.395 99 L N 1.113 122.437 121.223 0.169 0.000 6.412 99 L HA -0.426 3.468 4.340 -0.743 0.000 0.053 99 L C 1.524 178.562 176.870 0.281 0.000 2.199 99 L CA 1.472 56.411 54.840 0.165 0.000 1.611 99 L CB -1.514 40.625 42.059 0.134 0.000 2.801 99 L HN 0.699 nan 8.230 nan 0.000 1.044 100 S N 0.839 116.687 115.700 0.246 0.000 2.593 100 S HA 0.441 4.465 4.470 -0.743 0.000 0.217 100 S C 0.728 175.504 174.600 0.293 0.000 0.966 100 S CA 0.727 59.091 58.200 0.272 0.000 0.914 100 S CB 0.214 63.507 63.200 0.155 0.000 0.776 100 S HN 1.995 nan 8.310 nan 0.000 0.523 101 G N 1.252 110.239 108.800 0.311 0.000 2.716 101 G HA2 -0.016 3.498 3.960 -0.743 0.000 0.686 101 G HA3 -0.016 3.498 3.960 -0.743 0.000 0.686 101 G C -0.250 174.746 174.900 0.160 0.000 1.337 101 G CA -0.493 44.740 45.100 0.222 0.000 0.829 101 G HN 1.117 nan 8.290 nan 0.000 0.599 102 T N -0.876 113.762 114.554 0.140 0.000 2.862 102 T HA 0.523 4.427 4.350 -0.743 0.000 0.276 102 T C 1.502 176.243 174.700 0.068 0.000 0.974 102 T CA 0.128 62.282 62.100 0.091 0.000 0.966 102 T CB 1.331 70.249 68.868 0.082 0.000 1.072 102 T HN 0.489 nan 8.240 nan 0.000 0.538 103 N N 1.226 119.949 118.700 0.037 0.000 2.166 103 N HA -0.109 4.185 4.740 -0.743 0.000 0.186 103 N C 1.607 177.144 175.510 0.045 0.000 1.019 103 N CA 0.936 53.996 53.050 0.016 0.000 0.856 103 N CB -0.693 37.799 38.487 0.008 0.000 0.993 103 N HN 0.550 nan 8.380 nan 0.000 0.426 104 N N 1.424 120.163 118.700 0.066 0.000 2.166 104 N HA -0.111 4.183 4.740 -0.743 0.000 0.186 104 N C 0.979 176.583 175.510 0.156 0.000 1.019 104 N CA 0.867 53.972 53.050 0.092 0.000 0.856 104 N CB -0.357 38.170 38.487 0.067 0.000 0.993 104 N HN 0.303 nan 8.380 nan 0.000 0.426 105 D N 0.499 121.003 120.400 0.172 0.000 2.144 105 D HA -0.074 4.120 4.640 -0.743 0.000 0.199 105 D C 2.067 178.573 176.300 0.343 0.000 0.984 105 D CA 0.527 54.689 54.000 0.270 0.000 0.834 105 D CB -0.194 40.743 40.800 0.228 0.000 0.955 105 D HN 0.029 nan 8.370 nan 0.000 0.465 106 V N 1.110 121.124 119.914 0.167 0.000 2.261 106 V HA -0.240 3.434 4.120 -0.743 0.000 0.246 106 V C 2.274 178.421 176.094 0.088 0.000 1.047 106 V CA 1.786 64.049 62.300 -0.062 0.000 1.015 106 V CB -0.454 31.215 31.823 -0.257 0.000 0.642 106 V HN 0.103 nan 8.190 nan 0.000 0.446 107 E N -1.043 119.220 120.200 0.105 0.000 2.106 107 E HA -0.223 3.681 4.350 -0.743 0.000 0.192 107 E C 2.034 178.745 176.600 0.184 0.000 0.984 107 E CA 1.449 57.917 56.400 0.114 0.000 0.806 107 E CB -0.338 29.413 29.700 0.086 0.000 0.750 107 E HN 0.729 nan 8.360 nan 0.000 0.458 108 Y N 0.151 120.526 120.300 0.126 0.000 2.181 108 Y HA -0.264 3.838 4.550 -0.747 0.000 0.288 108 Y C 1.935 177.936 175.900 0.169 0.000 1.146 108 Y CA 1.536 59.715 58.100 0.132 0.000 1.164 108 Y CB -0.416 38.131 38.460 0.145 0.000 0.982 108 Y HN 0.101 nan 8.280 nan 0.000 0.515 109 F N 1.173 121.195 119.950 0.120 0.000 2.065 109 F HA -0.271 3.809 4.527 -0.745 0.000 0.298 109 F C 2.192 177.969 175.800 -0.039 0.000 1.112 109 F CA 2.403 60.435 58.000 0.053 0.000 1.212 109 F CB -0.365 38.782 39.000 0.245 0.000 0.975 109 F HN -0.048 nan 8.300 nan 0.000 0.476 110 K N 0.024 120.520 120.400 0.160 0.000 2.057 110 K HA -0.187 3.687 4.320 -0.743 0.000 0.207 110 K C 1.942 178.483 176.600 -0.099 0.000 1.049 110 K CA 1.911 58.215 56.287 0.027 0.000 0.931 110 K CB -0.337 32.209 32.500 0.076 0.000 0.714 110 K HN 0.415 nan 8.250 nan 0.000 0.440 111 E N 0.374 120.517 120.200 -0.095 0.000 2.077 111 E HA -0.134 3.770 4.350 -0.743 0.000 0.193 111 E C 2.147 178.622 176.600 -0.209 0.000 0.989 111 E CA 0.799 57.128 56.400 -0.119 0.000 0.800 111 E CB 0.102 29.759 29.700 -0.073 0.000 0.746 111 E HN 0.158 nan 8.360 nan 0.000 0.452 112 R N 0.468 120.751 120.500 -0.361 0.000 2.075 112 R HA -0.080 3.813 4.340 -0.743 0.000 0.232 112 R C 2.431 178.536 176.300 -0.325 0.000 1.126 112 R CA 0.829 56.695 56.100 -0.391 0.000 0.963 112 R CB -0.755 29.211 30.300 -0.558 0.000 0.858 112 R HN 0.140 nan 8.270 nan 0.000 0.435 113 V N 1.290 120.960 119.914 -0.407 0.000 2.392 113 V HA -0.236 3.438 4.120 -0.743 0.000 0.249 113 V C 2.470 178.452 176.094 -0.187 0.000 1.059 113 V CA 1.664 63.766 62.300 -0.331 0.000 1.051 113 V CB -0.510 31.066 31.823 -0.412 0.000 0.658 113 V HN 0.301 nan 8.190 nan 0.000 0.455 114 R N -0.267 120.142 120.500 -0.152 0.000 2.120 114 R HA -0.161 3.733 4.340 -0.743 0.000 0.234 114 R C 2.250 178.498 176.300 -0.086 0.000 1.123 114 R CA 1.508 57.552 56.100 -0.094 0.000 0.975 114 R CB -0.188 30.070 30.300 -0.071 0.000 0.866 114 R HN 0.655 nan 8.270 nan 0.000 0.446 115 E N 0.062 120.199 120.200 -0.105 0.000 2.158 115 E HA -0.098 3.806 4.350 -0.743 0.000 0.191 115 E C 1.840 178.391 176.600 -0.081 0.000 0.982 115 E CA 0.816 57.166 56.400 -0.084 0.000 0.823 115 E CB 0.097 29.745 29.700 -0.088 0.000 0.766 115 E HN 0.319 nan 8.360 nan 0.000 0.468 116 I N 1.294 121.802 120.570 -0.104 0.000 2.480 116 I HA -0.048 3.676 4.170 -0.743 0.000 0.251 116 I C 1.487 177.560 176.117 -0.074 0.000 1.124 116 I CA -0.075 61.170 61.300 -0.091 0.000 1.444 116 I CB -0.145 37.785 38.000 -0.117 0.000 1.098 116 I HN -0.033 nan 8.210 nan 0.000 0.428 117 A N 0.000 122.774 122.820 -0.077 0.000 2.254 117 A HA 0.000 3.874 4.320 -0.743 0.000 0.244 117 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 117 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486