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 2nu5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 3.635 124.871 121.223 0.021 0.000 2.360 2 L HA 0.605 4.940 4.340 -0.009 0.000 0.276 2 L C 0.939 177.832 176.870 0.037 0.000 1.121 2 L CA 0.821 55.683 54.840 0.037 0.000 0.845 2 L CB 0.317 42.403 42.059 0.045 0.000 1.143 2 L HN 0.919 nan 8.230 nan 0.000 0.452 3 T N -0.482 114.105 114.554 0.055 0.000 2.645 3 T HA 0.778 5.123 4.350 -0.009 0.000 0.300 3 T C -0.991 173.808 174.700 0.166 0.000 1.210 3 T CA -0.936 61.217 62.100 0.088 0.000 1.034 3 T CB 1.850 70.731 68.868 0.021 0.000 1.537 3 T HN 0.743 nan 8.240 nan 0.000 0.492 4 H N -1.212 117.837 119.070 -0.035 0.000 3.042 4 H HA 0.843 5.394 4.556 -0.008 0.000 0.346 4 H C -1.081 174.212 175.328 -0.059 0.000 1.294 4 H CA -1.116 54.912 56.048 -0.034 0.000 1.141 4 H CB 1.739 31.474 29.762 -0.045 0.000 1.872 4 H HN 0.828 nan 8.280 nan 0.000 0.541 5 R N 1.655 122.078 120.500 -0.129 0.000 2.604 5 R HA 0.359 4.694 4.340 -0.009 0.000 0.281 5 R C -1.609 174.503 176.300 -0.313 0.000 1.020 5 R CA -1.013 54.893 56.100 -0.324 0.000 0.899 5 R CB 1.857 31.970 30.300 -0.312 0.000 1.205 5 R HN 0.779 nan 8.270 nan 0.000 0.450 6 K N 3.966 124.105 120.400 -0.435 0.000 2.159 6 K HA 0.391 4.706 4.320 -0.009 0.000 0.266 6 K C -1.489 174.801 176.600 -0.515 0.000 0.975 6 K CA -0.366 55.753 56.287 -0.281 0.000 0.865 6 K CB 0.716 33.118 32.500 -0.163 0.000 1.087 6 K HN 0.331 nan 8.250 nan 0.000 0.446 7 F N 2.093 122.028 119.950 -0.025 0.000 2.532 7 F HA 0.618 5.138 4.527 -0.011 0.000 0.321 7 F C 0.812 176.608 175.800 -0.008 0.000 1.089 7 F CA 0.169 58.160 58.000 -0.016 0.000 0.926 7 F CB 2.252 41.246 39.000 -0.008 0.000 1.168 7 F HN 0.858 nan 8.300 nan 0.000 0.459 8 G N 0.902 109.793 108.800 0.151 0.000 2.428 8 G HA2 0.325 4.280 3.960 -0.009 0.000 0.202 8 G HA3 0.325 4.280 3.960 -0.009 0.000 0.202 8 G C -0.310 174.619 174.900 0.048 0.000 1.247 8 G CA -0.543 44.616 45.100 0.098 0.000 1.020 8 G HN 1.131 nan 8.290 nan 0.000 0.529 9 G N -1.540 107.285 108.800 0.043 0.000 2.583 9 G HA2 0.666 4.620 3.960 -0.009 0.000 0.280 9 G HA3 0.666 4.620 3.960 -0.009 0.000 0.280 9 G C 1.262 176.174 174.900 0.019 0.000 1.376 9 G CA 1.123 46.239 45.100 0.027 0.000 1.043 9 G HN 1.969 nan 8.290 nan 0.000 0.538 10 S N -1.503 114.206 115.700 0.015 0.000 2.556 10 S HA 0.331 4.795 4.470 -0.009 0.000 0.216 10 S C 1.151 175.762 174.600 0.018 0.000 0.970 10 S CA 0.282 58.489 58.200 0.010 0.000 0.912 10 S CB 0.189 63.392 63.200 0.005 0.000 0.790 10 S HN 0.843 nan 8.310 nan 0.000 0.504 11 G N 0.308 109.124 108.800 0.027 0.000 2.543 11 G HA2 0.584 4.538 3.960 -0.009 0.000 0.290 11 G HA3 0.584 4.538 3.960 -0.009 0.000 0.290 11 G C 0.468 175.396 174.900 0.045 0.000 1.310 11 G CA -0.180 44.940 45.100 0.033 0.000 1.025 11 G HN 1.275 nan 8.290 nan 0.000 0.502 12 G N -1.733 107.098 108.800 0.053 0.000 2.795 12 G HA2 0.187 4.142 3.960 -0.009 0.000 0.664 12 G HA3 0.187 4.142 3.960 -0.009 0.000 0.664 12 G C -0.201 174.744 174.900 0.075 0.000 1.381 12 G CA -0.022 45.122 45.100 0.073 0.000 0.853 12 G HN 1.376 nan 8.290 nan 0.000 0.545 13 S N 1.364 117.125 115.700 0.102 0.000 2.501 13 S HA 0.724 5.189 4.470 -0.009 0.000 0.301 13 S C -2.034 172.645 174.600 0.132 0.000 1.096 13 S CA -0.794 57.466 58.200 0.100 0.000 1.063 13 S CB 1.711 64.970 63.200 0.098 0.000 1.042 13 S HN 0.793 nan 8.310 nan 0.000 0.494 14 P HA 0.331 nan 4.420 nan 0.000 0.266 14 P C -0.855 176.522 177.300 0.129 0.000 1.195 14 P CA -0.125 62.988 63.100 0.021 0.000 0.768 14 P CB 0.073 31.775 31.700 0.004 0.000 0.838 15 F N -1.440 118.536 119.950 0.043 0.000 2.629 15 F HA 0.766 5.286 4.527 -0.012 0.000 0.316 15 F C -0.713 175.101 175.800 0.024 0.000 1.081 15 F CA -1.046 56.980 58.000 0.042 0.000 0.954 15 F CB 1.123 40.147 39.000 0.040 0.000 1.337 15 F HN 0.068 nan 8.300 nan 0.000 0.474 16 S N 0.140 116.017 115.700 0.295 0.000 2.503 16 S HA 0.499 4.964 4.470 -0.009 0.000 0.301 16 S C 0.808 175.557 174.600 0.248 0.000 1.087 16 S CA -0.279 57.998 58.200 0.129 0.000 1.042 16 S CB 1.545 64.751 63.200 0.010 0.000 1.043 16 S HN 1.140 nan 8.310 nan 0.000 0.489 17 G N 1.229 110.128 108.800 0.165 0.000 2.471 17 G HA2 -0.057 3.898 3.960 -0.009 0.000 0.219 17 G HA3 -0.057 3.898 3.960 -0.009 0.000 0.219 17 G C 0.392 175.342 174.900 0.083 0.000 1.125 17 G CA 0.507 45.695 45.100 0.147 0.000 0.775 17 G HN 0.490 nan 8.290 nan 0.000 0.548 18 L N 1.904 123.142 121.223 0.025 0.000 2.268 18 L HA 0.478 4.812 4.340 -0.009 0.000 0.289 18 L C 1.232 178.138 176.870 0.060 0.000 1.064 18 L CA 0.118 54.961 54.840 0.005 0.000 0.824 18 L CB 1.338 43.333 42.059 -0.107 0.000 1.202 18 L HN 0.047 nan 8.230 nan 0.000 0.433 19 S N 1.275 117.091 115.700 0.193 0.000 2.527 19 S HA 0.318 4.783 4.470 -0.009 0.000 0.227 19 S C 0.497 175.358 174.600 0.435 0.000 1.059 19 S CA 0.289 58.670 58.200 0.301 0.000 0.919 19 S CB -0.096 63.211 63.200 0.177 0.000 0.805 19 S HN 0.735 nan 8.310 nan 0.000 0.500 20 S N 0.568 116.472 115.700 0.341 0.000 2.547 20 S HA 0.760 5.225 4.470 -0.009 0.000 0.270 20 S C -1.558 173.163 174.600 0.201 0.000 1.150 20 S CA -0.956 57.390 58.200 0.244 0.000 0.850 20 S CB 1.418 64.693 63.200 0.126 0.000 1.118 20 S HN 0.189 nan 8.310 nan 0.000 0.461 21 I N 1.247 121.882 120.570 0.108 0.000 2.619 21 I HA 0.803 4.967 4.170 -0.009 0.000 0.292 21 I C 0.016 176.099 176.117 -0.058 0.000 1.100 21 I CA -0.579 60.724 61.300 0.005 0.000 1.043 21 I CB 1.419 39.367 38.000 -0.086 0.000 1.239 21 I HN 1.126 nan 8.210 nan 0.000 0.420 22 A N 5.451 128.293 122.820 0.037 0.000 2.532 22 A HA 0.960 5.275 4.320 -0.009 0.000 0.290 22 A C -0.972 176.713 177.584 0.168 0.000 1.143 22 A CA -0.559 51.565 52.037 0.146 0.000 0.728 22 A CB 2.296 21.364 19.000 0.114 0.000 1.317 22 A HN 0.643 nan 8.150 nan 0.000 0.414 23 V N -2.166 117.839 119.914 0.153 0.000 3.078 23 V HA 0.772 4.887 4.120 -0.009 0.000 0.311 23 V C -0.731 175.352 176.094 -0.018 0.000 1.138 23 V CA -1.127 61.217 62.300 0.072 0.000 1.007 23 V CB 1.802 33.690 31.823 0.108 0.000 1.045 23 V HN 0.895 nan 8.190 nan 0.000 0.432 24 R N 1.964 122.474 120.500 0.018 0.000 2.346 24 R HA 0.796 5.131 4.340 -0.009 0.000 0.311 24 R C -0.331 175.988 176.300 0.031 0.000 0.983 24 R CA -0.084 56.032 56.100 0.026 0.000 0.880 24 R CB 1.796 32.150 30.300 0.090 0.000 1.100 24 R HN 1.112 nan 8.270 nan 0.000 0.453 25 S N 0.321 116.029 115.700 0.013 0.000 2.579 25 S HA 0.805 5.269 4.470 -0.009 0.000 0.272 25 S C -0.216 174.398 174.600 0.023 0.000 1.141 25 S CA -0.465 57.759 58.200 0.039 0.000 0.843 25 S CB 2.458 65.700 63.200 0.070 0.000 1.122 25 S HN 0.664 nan 8.310 nan 0.000 0.468 26 G N 0.664 109.462 108.800 -0.003 0.000 3.341 26 G HA2 0.385 4.340 3.960 -0.009 0.000 0.186 26 G HA3 0.385 4.340 3.960 -0.009 0.000 0.186 26 G C 0.579 175.419 174.900 -0.100 0.000 1.430 26 G CA 0.179 45.248 45.100 -0.051 0.000 0.961 26 G HN 0.692 nan 8.290 nan 0.000 0.767 27 S N -0.165 115.392 115.700 -0.239 0.000 2.461 27 S HA 0.277 4.741 4.470 -0.009 0.000 0.228 27 S C 0.092 174.496 174.600 -0.325 0.000 1.005 27 S CA 0.934 58.920 58.200 -0.357 0.000 0.942 27 S CB -0.217 62.619 63.200 -0.608 0.000 0.776 27 S HN 0.329 nan 8.310 nan 0.000 0.514 28 Y N -0.392 119.833 120.300 -0.126 0.000 2.773 28 Y HA 0.530 5.074 4.550 -0.010 0.000 0.323 28 Y C -0.088 175.770 175.900 -0.070 0.000 1.183 28 Y CA -2.014 56.008 58.100 -0.130 0.000 1.144 28 Y CB 0.142 38.393 38.460 -0.347 0.000 1.340 28 Y HN -0.170 nan 8.280 nan 0.000 0.531 29 L N 1.826 123.151 121.223 0.170 0.000 2.342 29 L HA 0.183 4.518 4.340 -0.009 0.000 0.285 29 L C -0.109 176.836 176.870 0.124 0.000 1.095 29 L CA 0.102 55.018 54.840 0.126 0.000 0.843 29 L CB 0.386 42.522 42.059 0.129 0.000 1.201 29 L HN 0.696 nan 8.230 nan 0.000 0.445 30 D N 2.180 122.661 120.400 0.135 0.000 2.183 30 D HA 0.080 4.714 4.640 -0.009 0.000 0.203 30 D C 0.598 176.985 176.300 0.145 0.000 0.969 30 D CA 0.940 55.073 54.000 0.222 0.000 0.842 30 D CB 0.360 41.287 40.800 0.211 0.000 0.957 30 D HN 0.637 nan 8.370 nan 0.000 0.484 31 A N -0.403 122.458 122.820 0.067 0.000 2.604 31 A HA 0.607 4.922 4.320 -0.009 0.000 0.295 31 A C -1.726 175.842 177.584 -0.027 0.000 1.067 31 A CA -0.648 51.356 52.037 -0.056 0.000 0.683 31 A CB 1.051 19.898 19.000 -0.255 0.000 1.281 31 A HN 0.092 nan 8.150 nan 0.000 0.407 32 I N 0.947 121.497 120.570 -0.033 0.000 2.530 32 I HA 0.701 4.866 4.170 -0.009 0.000 0.297 32 I C -1.630 174.499 176.117 0.020 0.000 1.011 32 I CA -1.297 60.029 61.300 0.042 0.000 1.107 32 I CB 1.552 39.611 38.000 0.099 0.000 1.285 32 I HN 0.527 nan 8.210 nan 0.000 0.436 33 I N 8.221 128.820 120.570 0.049 0.000 2.410 33 I HA 0.373 4.537 4.170 -0.009 0.000 0.286 33 I C -0.734 175.441 176.117 0.097 0.000 1.009 33 I CA -0.223 61.104 61.300 0.046 0.000 1.111 33 I CB 1.391 39.421 38.000 0.051 0.000 1.262 33 I HN 0.260 nan 8.210 nan 0.000 0.443 34 I N 5.672 126.325 120.570 0.139 0.000 2.382 34 I HA 0.284 4.449 4.170 -0.009 0.000 0.286 34 I C -0.155 176.036 176.117 0.124 0.000 1.002 34 I CA -0.404 60.984 61.300 0.146 0.000 1.135 34 I CB 1.319 39.426 38.000 0.177 0.000 1.288 34 I HN 0.605 nan 8.210 nan 0.000 0.448 35 D N 5.275 125.745 120.400 0.116 0.000 2.811 35 D HA -0.200 4.435 4.640 -0.009 0.000 0.231 35 D C 1.284 177.627 176.300 0.072 0.000 1.157 35 D CA 1.572 55.630 54.000 0.097 0.000 0.716 35 D CB -1.125 39.730 40.800 0.091 0.000 1.077 35 D HN 1.127 nan 8.370 nan 0.000 0.428 36 G N -2.451 106.390 108.800 0.067 0.000 2.199 36 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.254 36 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.254 36 G C 0.378 175.296 174.900 0.031 0.000 0.982 36 G CA 0.211 45.340 45.100 0.049 0.000 0.632 36 G HN 0.659 nan 8.290 nan 0.000 0.529 37 V N 1.431 121.356 119.914 0.019 0.000 2.461 37 V HA 0.497 4.611 4.120 -0.009 0.000 0.275 37 V C 0.547 176.508 176.094 -0.222 0.000 1.047 37 V CA -0.456 61.804 62.300 -0.066 0.000 0.955 37 V CB 1.280 33.085 31.823 -0.030 0.000 0.988 37 V HN 0.487 nan 8.190 nan 0.000 0.471 38 H N 4.783 123.656 119.070 -0.327 0.000 2.580 38 H HA 0.400 4.949 4.556 -0.011 0.000 0.322 38 H C -0.511 174.505 175.328 -0.520 0.000 1.082 38 H CA -0.223 55.653 56.048 -0.287 0.000 1.383 38 H CB 0.442 30.123 29.762 -0.136 0.000 1.450 38 H HN 0.719 nan 8.280 nan 0.000 0.505 39 H N 4.085 122.939 119.070 -0.360 0.000 2.906 39 H HA 0.447 4.997 4.556 -0.010 0.000 0.324 39 H C 0.344 175.509 175.328 -0.272 0.000 0.973 39 H CA 0.010 55.950 56.048 -0.179 0.000 1.321 39 H CB 1.222 30.944 29.762 -0.066 0.000 1.535 39 H HN 1.069 nan 8.280 nan 0.000 0.518 40 G N 1.618 110.405 108.800 -0.022 0.000 2.280 40 G HA2 0.119 4.073 3.960 -0.009 0.000 0.277 40 G HA3 0.119 4.073 3.960 -0.009 0.000 0.277 40 G C -0.233 174.785 174.900 0.197 0.000 1.288 40 G CA -0.401 44.718 45.100 0.033 0.000 1.075 40 G HN 0.771 nan 8.290 nan 0.000 0.480 41 G N -1.380 107.525 108.800 0.174 0.000 2.583 41 G HA2 0.643 4.598 3.960 -0.009 0.000 0.280 41 G HA3 0.643 4.598 3.960 -0.009 0.000 0.280 41 G C 1.134 176.177 174.900 0.239 0.000 1.376 41 G CA 1.152 46.355 45.100 0.171 0.000 1.043 41 G HN 1.914 nan 8.290 nan 0.000 0.538 42 S N -1.322 114.449 115.700 0.119 0.000 2.554 42 S HA 0.358 4.823 4.470 -0.009 0.000 0.226 42 S C 1.160 175.810 174.600 0.083 0.000 0.980 42 S CA 0.273 58.524 58.200 0.085 0.000 0.939 42 S CB 0.122 63.326 63.200 0.006 0.000 0.832 42 S HN 0.887 nan 8.310 nan 0.000 0.486 43 G N 0.842 109.707 108.800 0.109 0.000 2.712 43 G HA2 0.475 4.430 3.960 -0.009 0.000 0.258 43 G HA3 0.475 4.430 3.960 -0.009 0.000 0.258 43 G C 0.781 175.739 174.900 0.097 0.000 1.241 43 G CA 0.054 45.222 45.100 0.113 0.000 0.923 43 G HN 1.282 nan 8.290 nan 0.000 0.548 44 G N -0.567 108.275 108.800 0.070 0.000 2.641 44 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.254 44 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.254 44 G C -0.191 174.728 174.900 0.032 0.000 1.315 44 G CA 0.251 45.376 45.100 0.041 0.000 0.907 44 G HN 1.039 nan 8.290 nan 0.000 0.572 45 N N -1.069 117.642 118.700 0.017 0.000 2.314 45 N HA 0.545 5.280 4.740 -0.009 0.000 0.304 45 N C -0.504 174.996 175.510 -0.016 0.000 1.073 45 N CA -0.839 52.215 53.050 0.006 0.000 0.822 45 N CB 2.187 40.676 38.487 0.004 0.000 1.280 45 N HN 0.636 nan 8.380 nan 0.000 0.489 46 L N 2.174 123.390 121.223 -0.012 0.000 2.319 46 L HA 0.319 4.653 4.340 -0.009 0.000 0.280 46 L C 0.327 177.150 176.870 -0.078 0.000 1.099 46 L CA 0.037 54.861 54.840 -0.027 0.000 0.828 46 L CB 0.379 42.445 42.059 0.011 0.000 1.150 46 L HN 0.689 nan 8.230 nan 0.000 0.442 47 S N 5.688 121.280 115.700 -0.181 0.000 2.600 47 S HA 0.584 5.048 4.470 -0.009 0.000 0.265 47 S C -2.302 172.266 174.600 -0.054 0.000 1.325 47 S CA -1.023 57.000 58.200 -0.295 0.000 1.002 47 S CB 0.221 62.969 63.200 -0.753 0.000 0.921 47 S HN 0.606 nan 8.310 nan 0.000 0.554 48 P HA 0.217 nan 4.420 nan 0.000 0.271 48 P C -0.476 176.937 177.300 0.187 0.000 1.233 48 P CA -0.243 62.917 63.100 0.100 0.000 0.789 48 P CB -0.024 31.752 31.700 0.126 0.000 0.951 49 T N 1.550 116.188 114.554 0.139 0.000 2.817 49 T HA 0.319 4.663 4.350 -0.009 0.000 0.293 49 T C -0.416 174.371 174.700 0.146 0.000 0.964 49 T CA 0.081 62.266 62.100 0.141 0.000 1.085 49 T CB -0.162 68.748 68.868 0.070 0.000 0.921 49 T HN 0.159 nan 8.240 nan 0.000 0.502 50 F N 3.082 123.015 119.950 -0.027 0.000 2.405 50 F HA 0.409 4.954 4.527 0.030 0.000 0.355 50 F C 0.216 175.874 175.800 -0.236 0.000 1.121 50 F CA -0.471 57.459 58.000 -0.118 0.000 1.112 50 F CB 0.871 39.739 39.000 -0.219 0.000 1.126 50 F HN 0.390 nan 8.300 nan 0.000 0.481 51 T N 7.211 121.501 114.554 -0.441 0.000 2.770 51 T HA 0.375 4.720 4.350 -0.009 0.000 0.283 51 T C -0.577 173.931 174.700 -0.321 0.000 0.988 51 T CA -0.249 61.710 62.100 -0.235 0.000 0.957 51 T CB 0.210 69.004 68.868 -0.125 0.000 0.930 51 T HN 0.239 nan 8.240 nan 0.000 0.443 52 F N 2.064 122.086 119.950 0.120 0.000 2.484 52 F HA 0.452 4.970 4.527 -0.014 0.000 0.360 52 F C 1.517 177.360 175.800 0.072 0.000 1.101 52 F CA -0.165 57.932 58.000 0.162 0.000 1.251 52 F CB 0.389 39.512 39.000 0.204 0.000 1.132 52 F HN 0.645 nan 8.300 nan 0.000 0.570 53 G N 1.197 110.116 108.800 0.198 0.000 2.621 53 G HA2 0.268 4.222 3.960 -0.009 0.000 0.271 53 G HA3 0.268 4.222 3.960 -0.009 0.000 0.271 53 G C -0.560 174.443 174.900 0.171 0.000 1.236 53 G CA -0.820 44.357 45.100 0.128 0.000 0.958 53 G HN 0.590 nan 8.290 nan 0.000 0.512 54 S N -0.648 115.128 115.700 0.126 0.000 2.544 54 S HA 0.382 4.847 4.470 -0.009 0.000 0.290 54 S C 1.400 176.077 174.600 0.128 0.000 1.276 54 S CA 0.885 59.163 58.200 0.130 0.000 1.075 54 S CB 0.673 63.933 63.200 0.100 0.000 0.849 54 S HN 1.943 nan 8.310 nan 0.000 0.494 55 G N 2.238 111.129 108.800 0.152 0.000 2.148 55 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.254 55 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.254 55 G C -0.161 174.818 174.900 0.131 0.000 0.981 55 G CA 0.421 45.614 45.100 0.154 0.000 0.670 55 G HN 0.702 nan 8.290 nan 0.000 0.528 56 E N -0.174 120.123 120.200 0.162 0.000 2.179 56 E HA 0.692 5.036 4.350 -0.009 0.000 0.275 56 E C -0.221 176.518 176.600 0.231 0.000 0.945 56 E CA -1.226 55.249 56.400 0.125 0.000 0.792 56 E CB 0.862 30.725 29.700 0.272 0.000 1.125 56 E HN 0.600 nan 8.360 nan 0.000 0.397 57 Y N 0.845 121.258 120.300 0.188 0.000 2.638 57 Y HA 0.458 5.002 4.550 -0.009 0.000 0.335 57 Y C -0.908 175.020 175.900 0.047 0.000 1.155 57 Y CA -1.365 56.708 58.100 -0.045 0.000 1.046 57 Y CB 0.338 38.729 38.460 -0.114 0.000 1.303 57 Y HN 0.297 nan 8.280 nan 0.000 0.460 58 I N 2.699 123.330 120.570 0.102 0.000 2.517 58 I HA 0.094 4.259 4.170 -0.009 0.000 0.285 58 I C 0.756 176.979 176.117 0.176 0.000 1.106 58 I CA 0.585 61.900 61.300 0.025 0.000 1.402 58 I CB 1.133 38.953 38.000 -0.299 0.000 1.399 58 I HN 0.872 nan 8.210 nan 0.000 0.535 59 S N 3.894 119.692 115.700 0.165 0.000 2.514 59 S HA 0.131 4.596 4.470 -0.009 0.000 0.223 59 S C 0.538 175.196 174.600 0.096 0.000 1.046 59 S CA -0.309 58.004 58.200 0.189 0.000 0.914 59 S CB 0.255 63.560 63.200 0.174 0.000 0.807 59 S HN 0.739 nan 8.310 nan 0.000 0.497 60 N N 0.217 118.967 118.700 0.084 0.000 2.264 60 N HA 0.548 5.283 4.740 -0.009 0.000 0.288 60 N C -1.994 173.562 175.510 0.078 0.000 1.094 60 N CA -0.306 52.776 53.050 0.054 0.000 0.817 60 N CB 2.256 40.784 38.487 0.068 0.000 1.604 60 N HN 0.344 nan 8.380 nan 0.000 0.473 61 M N 1.411 121.029 119.600 0.030 0.000 2.421 61 M HA 0.381 4.856 4.480 -0.009 0.000 0.287 61 M C -1.630 174.690 176.300 0.035 0.000 1.183 61 M CA -0.298 55.047 55.300 0.075 0.000 0.916 61 M CB 2.171 34.788 32.600 0.029 0.000 1.701 61 M HN 0.378 nan 8.290 nan 0.000 0.470 62 T N 4.985 119.576 114.554 0.062 0.000 2.841 62 T HA 0.644 4.989 4.350 -0.009 0.000 0.285 62 T C -0.885 173.844 174.700 0.047 0.000 0.991 62 T CA -0.409 61.709 62.100 0.030 0.000 0.966 62 T CB 0.857 69.735 68.868 0.018 0.000 0.962 62 T HN 0.500 nan 8.240 nan 0.000 0.438 63 I N 3.254 123.842 120.570 0.031 0.000 2.406 63 I HA 0.452 4.617 4.170 -0.009 0.000 0.290 63 I C 0.218 176.352 176.117 0.030 0.000 0.999 63 I CA -0.912 60.414 61.300 0.044 0.000 1.124 63 I CB 1.781 39.802 38.000 0.034 0.000 1.289 63 I HN 0.305 nan 8.210 nan 0.000 0.441 64 R N 4.298 124.822 120.500 0.040 0.000 2.312 64 R HA 0.651 4.985 4.340 -0.009 0.000 0.311 64 R C -0.580 175.742 176.300 0.037 0.000 1.004 64 R CA -0.439 55.681 56.100 0.032 0.000 0.902 64 R CB 1.821 32.144 30.300 0.038 0.000 1.073 64 R HN 0.787 nan 8.270 nan 0.000 0.457 65 S N 0.125 115.835 115.700 0.017 0.000 2.570 65 S HA 0.757 5.222 4.470 -0.009 0.000 0.270 65 S C -0.303 174.281 174.600 -0.027 0.000 1.149 65 S CA -0.463 57.739 58.200 0.003 0.000 0.837 65 S CB 2.311 65.514 63.200 0.006 0.000 1.124 65 S HN 0.667 nan 8.310 nan 0.000 0.465 66 G N 0.388 109.147 108.800 -0.069 0.000 3.341 66 G HA2 0.329 4.283 3.960 -0.009 0.000 0.186 66 G HA3 0.329 4.283 3.960 -0.009 0.000 0.186 66 G C -0.272 174.528 174.900 -0.167 0.000 1.430 66 G CA -0.081 44.953 45.100 -0.110 0.000 0.961 66 G HN 0.610 nan 8.290 nan 0.000 0.767 67 D N -0.433 119.774 120.400 -0.321 0.000 2.277 67 D HA 0.126 4.761 4.640 -0.009 0.000 0.208 67 D C -0.043 176.007 176.300 -0.417 0.000 0.962 67 D CA 1.112 54.850 54.000 -0.436 0.000 0.865 67 D CB 0.332 40.759 40.800 -0.623 0.000 0.939 67 D HN 0.180 nan 8.370 nan 0.000 0.510 68 Y N -0.418 119.779 120.300 -0.170 0.000 2.693 68 Y HA 0.365 4.910 4.550 -0.009 0.000 0.331 68 Y C 0.383 176.207 175.900 -0.128 0.000 1.092 68 Y CA -1.555 56.438 58.100 -0.178 0.000 1.131 68 Y CB 0.635 38.858 38.460 -0.395 0.000 1.318 68 Y HN -0.311 nan 8.280 nan 0.000 0.510 69 I N 1.938 122.581 120.570 0.121 0.000 2.322 69 I HA 0.114 4.279 4.170 -0.009 0.000 0.292 69 I C -0.019 176.162 176.117 0.106 0.000 1.060 69 I CA -0.228 61.125 61.300 0.088 0.000 1.309 69 I CB 0.362 38.420 38.000 0.097 0.000 1.415 69 I HN 0.704 nan 8.210 nan 0.000 0.492 70 D N 4.045 124.512 120.400 0.111 0.000 2.213 70 D HA -0.007 4.628 4.640 -0.009 0.000 0.205 70 D C 0.715 177.106 176.300 0.151 0.000 0.961 70 D CA 1.061 55.175 54.000 0.190 0.000 0.853 70 D CB 0.370 41.271 40.800 0.167 0.000 0.967 70 D HN 0.463 nan 8.370 nan 0.000 0.496 71 N N -0.246 118.522 118.700 0.113 0.000 2.504 71 N HA 0.320 5.054 4.740 -0.009 0.000 0.268 71 N C -1.995 173.580 175.510 0.109 0.000 1.184 71 N CA -0.425 52.684 53.050 0.099 0.000 0.875 71 N CB 1.544 40.066 38.487 0.058 0.000 1.630 71 N HN -0.154 nan 8.380 nan 0.000 0.486 72 I N 0.895 121.549 120.570 0.140 0.000 2.582 72 I HA 0.387 4.552 4.170 -0.009 0.000 0.292 72 I C -0.285 175.913 176.117 0.136 0.000 1.066 72 I CA -0.550 60.857 61.300 0.178 0.000 1.053 72 I CB 2.115 40.292 38.000 0.295 0.000 1.241 72 I HN 0.406 nan 8.210 nan 0.000 0.421 73 S N 5.206 120.977 115.700 0.117 0.000 2.569 73 S HA 0.892 5.356 4.470 -0.009 0.000 0.280 73 S C -1.273 173.429 174.600 0.170 0.000 1.111 73 S CA -0.464 57.754 58.200 0.029 0.000 0.887 73 S CB 1.486 64.643 63.200 -0.072 0.000 1.095 73 S HN 0.490 nan 8.310 nan 0.000 0.476 74 F N 0.599 120.604 119.950 0.091 0.000 2.686 74 F HA 0.839 5.355 4.527 -0.018 0.000 0.311 74 F C -0.984 174.812 175.800 -0.006 0.000 1.128 74 F CA -0.921 57.096 58.000 0.027 0.000 0.946 74 F CB 1.134 40.142 39.000 0.013 0.000 1.336 74 F HN 0.648 nan 8.300 nan 0.000 0.457 75 E N 0.651 121.076 120.200 0.375 0.000 2.317 75 E HA 0.570 4.914 4.350 -0.009 0.000 0.270 75 E C -1.191 175.583 176.600 0.291 0.000 0.885 75 E CA -0.861 55.687 56.400 0.246 0.000 0.760 75 E CB 2.333 32.111 29.700 0.129 0.000 1.227 75 E HN 0.946 nan 8.360 nan 0.000 0.434 76 T N 0.267 114.977 114.554 0.260 0.000 2.912 76 T HA 0.172 4.516 4.350 -0.009 0.000 0.280 76 T C 1.218 175.951 174.700 0.055 0.000 0.989 76 T CA -0.463 61.756 62.100 0.197 0.000 0.995 76 T CB 0.889 69.945 68.868 0.313 0.000 1.077 76 T HN 0.612 nan 8.240 nan 0.000 0.531 77 N N 0.766 119.386 118.700 -0.132 0.000 2.443 77 N HA -0.122 4.613 4.740 -0.009 0.000 0.184 77 N C 1.343 176.806 175.510 -0.077 0.000 1.037 77 N CA 1.057 53.996 53.050 -0.184 0.000 0.896 77 N CB -0.584 37.585 38.487 -0.529 0.000 0.959 77 N HN 0.699 nan 8.380 nan 0.000 0.442 78 M N -0.826 118.762 119.600 -0.020 0.000 2.561 78 M HA 0.184 4.659 4.480 -0.009 0.000 0.238 78 M C 0.876 177.212 176.300 0.060 0.000 1.131 78 M CA 0.540 55.857 55.300 0.028 0.000 1.046 78 M CB 0.259 32.893 32.600 0.057 0.000 1.532 78 M HN 0.380 nan 8.290 nan 0.000 0.497 79 G N 1.421 110.266 108.800 0.075 0.000 2.157 79 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.248 79 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.248 79 G C 0.032 174.998 174.900 0.109 0.000 0.979 79 G CA -0.264 44.883 45.100 0.078 0.000 0.650 79 G HN 0.420 nan 8.290 nan 0.000 0.529 80 R N 0.027 120.632 120.500 0.176 0.000 2.490 80 R HA 0.609 4.944 4.340 -0.009 0.000 0.278 80 R C 0.274 176.710 176.300 0.226 0.000 1.069 80 R CA -0.377 55.867 56.100 0.241 0.000 1.080 80 R CB 0.740 31.272 30.300 0.386 0.000 1.030 80 R HN 0.098 nan 8.270 nan 0.000 0.491 81 R N 1.762 122.359 120.500 0.162 0.000 2.637 81 R HA 0.350 4.684 4.340 -0.009 0.000 0.291 81 R C -1.277 174.968 176.300 -0.092 0.000 0.963 81 R CA -0.777 55.318 56.100 -0.008 0.000 0.901 81 R CB 1.614 31.893 30.300 -0.035 0.000 1.160 81 R HN 0.413 nan 8.270 nan 0.000 0.457 82 F N 1.452 120.977 119.950 -0.709 0.000 2.467 82 F HA 0.481 5.003 4.527 -0.009 0.000 0.336 82 F C 0.542 176.013 175.800 -0.550 0.000 1.123 82 F CA 0.521 58.070 58.000 -0.751 0.000 0.964 82 F CB 1.388 39.318 39.000 -1.784 0.000 1.136 82 F HN 0.838 nan 8.300 nan 0.000 0.447 83 G N 5.239 113.429 108.800 -1.016 0.000 2.645 83 G HA2 -0.197 3.757 3.960 -0.009 0.000 0.239 83 G HA3 -0.197 3.757 3.960 -0.009 0.000 0.239 83 G C -2.852 171.649 174.900 -0.666 0.000 1.331 83 G CA -0.839 43.534 45.100 -1.211 0.000 0.890 83 G HN 0.626 nan 8.290 nan 0.000 0.572 84 P HA 0.481 nan 4.420 nan 0.000 0.269 84 P C -0.853 176.046 177.300 -0.667 0.000 1.209 84 P CA 0.310 63.155 63.100 -0.425 0.000 0.776 84 P CB 0.189 31.753 31.700 -0.227 0.000 0.876 85 Y N 0.703 120.892 120.300 -0.185 0.000 2.442 85 Y HA 0.613 5.156 4.550 -0.012 0.000 0.344 85 Y C 1.010 176.877 175.900 -0.055 0.000 0.976 85 Y CA 0.308 58.320 58.100 -0.148 0.000 1.040 85 Y CB 2.192 40.538 38.460 -0.189 0.000 1.228 85 Y HN 0.808 nan 8.280 nan 0.000 0.451 86 G N 0.762 109.639 108.800 0.127 0.000 2.337 86 G HA2 0.323 4.277 3.960 -0.009 0.000 0.197 86 G HA3 0.323 4.277 3.960 -0.009 0.000 0.197 86 G C -0.353 174.564 174.900 0.028 0.000 1.238 86 G CA -0.412 44.737 45.100 0.081 0.000 1.119 86 G HN 1.093 nan 8.290 nan 0.000 0.514 87 G N -1.654 107.166 108.800 0.034 0.000 3.075 87 G HA2 0.709 4.664 3.960 -0.009 0.000 0.253 87 G HA3 0.709 4.664 3.960 -0.009 0.000 0.253 87 G C 0.986 175.898 174.900 0.021 0.000 1.353 87 G CA 1.084 46.186 45.100 0.003 0.000 1.051 87 G HN 1.958 nan 8.290 nan 0.000 0.553 88 S N -1.208 114.499 115.700 0.011 0.000 2.568 88 S HA 0.382 4.846 4.470 -0.009 0.000 0.232 88 S C 1.098 175.716 174.600 0.029 0.000 0.975 88 S CA 0.272 58.480 58.200 0.013 0.000 0.949 88 S CB 0.186 63.384 63.200 -0.004 0.000 0.829 88 S HN 0.885 nan 8.310 nan 0.000 0.479 89 G N 0.653 109.489 108.800 0.060 0.000 2.588 89 G HA2 0.539 4.494 3.960 -0.009 0.000 0.278 89 G HA3 0.539 4.494 3.960 -0.009 0.000 0.278 89 G C 0.697 175.633 174.900 0.061 0.000 1.307 89 G CA -0.043 45.103 45.100 0.076 0.000 1.016 89 G HN 1.266 nan 8.290 nan 0.000 0.503 90 G N -1.441 107.384 108.800 0.041 0.000 2.697 90 G HA2 0.092 4.046 3.960 -0.009 0.000 0.240 90 G HA3 0.092 4.046 3.960 -0.009 0.000 0.240 90 G C -0.023 174.882 174.900 0.007 0.000 1.346 90 G CA 0.194 45.302 45.100 0.012 0.000 0.887 90 G HN 1.484 nan 8.290 nan 0.000 0.569 91 S N -0.541 115.159 115.700 0.000 0.000 2.542 91 S HA 0.806 5.270 4.470 -0.009 0.000 0.293 91 S C 0.478 175.079 174.600 0.001 0.000 1.089 91 S CA 0.237 58.437 58.200 -0.001 0.000 0.961 91 S CB 1.807 65.002 63.200 -0.007 0.000 1.062 91 S HN 1.889 nan 8.310 nan 0.000 0.483 92 A N 2.995 125.815 122.820 0.001 0.000 2.327 92 A HA 0.679 4.993 4.320 -0.009 0.000 0.283 92 A C -0.171 177.411 177.584 -0.004 0.000 1.127 92 A CA -0.506 51.532 52.037 0.001 0.000 0.810 92 A CB 0.165 19.165 19.000 -0.001 0.000 1.066 92 A HN 0.750 nan 8.150 nan 0.000 0.492 93 N N 0.389 119.085 118.700 -0.006 0.000 2.235 93 N HA 0.577 5.311 4.740 -0.009 0.000 0.293 93 N C -1.123 174.374 175.510 -0.022 0.000 1.083 93 N CA -0.234 52.807 53.050 -0.015 0.000 0.801 93 N CB 2.393 40.868 38.487 -0.019 0.000 1.559 93 N HN 0.778 nan 8.380 nan 0.000 0.472 94 T N -0.946 113.590 114.554 -0.030 0.000 2.841 94 T HA 0.625 4.970 4.350 -0.009 0.000 0.283 94 T C -0.237 174.417 174.700 -0.076 0.000 1.000 94 T CA -0.750 61.326 62.100 -0.040 0.000 0.977 94 T CB 1.026 69.881 68.868 -0.021 0.000 0.979 94 T HN 0.202 nan 8.240 nan 0.000 0.446 95 L N 2.428 123.579 121.223 -0.119 0.000 2.295 95 L HA 0.659 4.994 4.340 -0.009 0.000 0.285 95 L C 0.057 176.864 176.870 -0.106 0.000 1.035 95 L CA -0.698 54.025 54.840 -0.194 0.000 0.806 95 L CB 1.792 43.616 42.059 -0.393 0.000 1.214 95 L HN 0.752 nan 8.230 nan 0.000 0.426 96 S N 2.067 117.727 115.700 -0.067 0.000 2.538 96 S HA 0.294 4.759 4.470 -0.009 0.000 0.288 96 S C -0.039 174.574 174.600 0.022 0.000 1.108 96 S CA -0.688 57.508 58.200 -0.007 0.000 0.971 96 S CB 1.571 64.778 63.200 0.012 0.000 1.041 96 S HN 0.815 nan 8.310 nan 0.000 0.483 97 N N 0.854 119.593 118.700 0.065 0.000 2.727 97 N HA -0.169 4.565 4.740 -0.009 0.000 0.251 97 N C -0.343 175.230 175.510 0.106 0.000 1.040 97 N CA 0.324 53.456 53.050 0.136 0.000 0.712 97 N CB -0.919 37.659 38.487 0.151 0.000 0.912 97 N HN 0.494 nan 8.380 nan 0.000 0.545 98 V N -1.888 118.045 119.914 0.031 0.000 3.181 98 V HA 0.711 4.826 4.120 -0.009 0.000 0.314 98 V C -0.129 175.879 176.094 -0.142 0.000 1.173 98 V CA -0.779 61.424 62.300 -0.162 0.000 1.052 98 V CB 1.993 33.735 31.823 -0.135 0.000 1.123 98 V HN 0.262 nan 8.190 nan 0.000 0.454 99 K N 1.044 121.229 120.400 -0.357 0.000 2.535 99 K HA 0.634 4.948 4.320 -0.009 0.000 0.253 99 K C -1.498 174.975 176.600 -0.212 0.000 0.953 99 K CA -0.573 55.507 56.287 -0.344 0.000 0.863 99 K CB 1.906 34.002 32.500 -0.674 0.000 1.111 99 K HN 0.702 nan 8.250 nan 0.000 0.431 100 V N 6.350 126.192 119.914 -0.120 0.000 2.572 100 V HA 0.024 4.139 4.120 -0.009 0.000 0.291 100 V C 1.236 177.243 176.094 -0.145 0.000 1.039 100 V CA -0.164 62.078 62.300 -0.096 0.000 1.055 100 V CB 0.977 32.712 31.823 -0.147 0.000 0.969 100 V HN 0.813 nan 8.190 nan 0.000 0.482 101 I N 2.510 123.032 120.570 -0.079 0.000 3.039 101 I HA 0.194 4.359 4.170 -0.009 0.000 0.270 101 I C 0.653 176.727 176.117 -0.072 0.000 1.150 101 I CA 0.865 62.102 61.300 -0.106 0.000 1.448 101 I CB 0.013 37.955 38.000 -0.098 0.000 1.197 101 I HN 0.712 nan 8.210 nan 0.000 0.450 102 Q N 0.061 119.867 119.800 0.009 0.000 2.482 102 Q HA 0.575 4.910 4.340 -0.009 0.000 0.286 102 Q C -1.768 174.293 176.000 0.101 0.000 1.007 102 Q CA -0.281 55.531 55.803 0.015 0.000 0.801 102 Q CB 2.496 31.197 28.738 -0.061 0.000 1.455 102 Q HN 0.152 nan 8.270 nan 0.000 0.398 103 I N 3.194 123.800 120.570 0.060 0.000 2.468 103 I HA 0.491 4.655 4.170 -0.009 0.000 0.284 103 I C -0.717 175.429 176.117 0.047 0.000 1.038 103 I CA -0.806 60.537 61.300 0.072 0.000 1.083 103 I CB 1.550 39.570 38.000 0.034 0.000 1.223 103 I HN 0.487 nan 8.210 nan 0.000 0.443 104 N N 3.582 122.336 118.700 0.090 0.000 2.592 104 N HA 0.884 5.619 4.740 -0.009 0.000 0.292 104 N C 0.042 175.559 175.510 0.011 0.000 1.260 104 N CA -0.547 52.522 53.050 0.031 0.000 0.910 104 N CB 2.026 40.572 38.487 0.097 0.000 1.257 104 N HN 0.765 nan 8.380 nan 0.000 0.569 105 G N -1.404 107.380 108.800 -0.025 0.000 2.335 105 G HA2 0.431 4.386 3.960 -0.009 0.000 0.291 105 G HA3 0.431 4.386 3.960 -0.009 0.000 0.291 105 G C -1.738 173.150 174.900 -0.020 0.000 1.261 105 G CA -0.355 44.739 45.100 -0.011 0.000 0.871 105 G HN 0.441 nan 8.290 nan 0.000 0.491 106 S N -1.144 114.559 115.700 0.005 0.000 2.549 106 S HA 0.924 5.388 4.470 -0.009 0.000 0.280 106 S C -0.364 174.258 174.600 0.036 0.000 1.109 106 S CA 0.201 58.411 58.200 0.017 0.000 0.905 106 S CB 1.671 64.889 63.200 0.031 0.000 1.081 106 S HN 1.918 nan 8.310 nan 0.000 0.477 107 A N 1.027 123.872 122.820 0.041 0.000 2.594 107 A HA 0.941 5.256 4.320 -0.009 0.000 0.295 107 A C 0.109 177.714 177.584 0.036 0.000 1.071 107 A CA -0.191 51.876 52.037 0.050 0.000 0.685 107 A CB 1.258 20.299 19.000 0.068 0.000 1.285 107 A HN 0.965 nan 8.150 nan 0.000 0.405 108 G N -0.539 108.263 108.800 0.004 0.000 3.088 108 G HA2 0.425 4.379 3.960 -0.009 0.000 0.197 108 G HA3 0.425 4.379 3.960 -0.009 0.000 0.197 108 G C -0.084 174.770 174.900 -0.077 0.000 1.611 108 G CA 0.638 45.718 45.100 -0.034 0.000 0.771 108 G HN 0.466 nan 8.290 nan 0.000 0.789 109 D N -0.528 119.741 120.400 -0.218 0.000 2.224 109 D HA 0.156 4.790 4.640 -0.009 0.000 0.205 109 D C 0.003 176.124 176.300 -0.298 0.000 0.965 109 D CA 0.991 54.792 54.000 -0.332 0.000 0.852 109 D CB 0.120 40.545 40.800 -0.625 0.000 0.947 109 D HN 0.187 nan 8.370 nan 0.000 0.494 110 Y N -0.870 119.345 120.300 -0.141 0.000 2.693 110 Y HA 0.432 4.976 4.550 -0.010 0.000 0.331 110 Y C -0.266 175.567 175.900 -0.110 0.000 1.092 110 Y CA -1.652 56.350 58.100 -0.164 0.000 1.131 110 Y CB 0.300 38.507 38.460 -0.421 0.000 1.318 110 Y HN -0.332 nan 8.280 nan 0.000 0.510 111 L N 1.809 123.110 121.223 0.129 0.000 2.342 111 L HA 0.306 4.641 4.340 -0.009 0.000 0.285 111 L C 0.038 176.973 176.870 0.108 0.000 1.095 111 L CA 0.237 55.133 54.840 0.092 0.000 0.843 111 L CB -0.170 41.944 42.059 0.091 0.000 1.201 111 L HN 0.611 nan 8.230 nan 0.000 0.445 112 D N 1.091 121.562 120.400 0.118 0.000 2.137 112 D HA 0.005 4.639 4.640 -0.009 0.000 0.202 112 D C 0.141 176.521 176.300 0.133 0.000 0.970 112 D CA 1.499 55.616 54.000 0.196 0.000 0.837 112 D CB 0.268 41.165 40.800 0.161 0.000 0.981 112 D HN 0.633 nan 8.370 nan 0.000 0.475 113 S N -1.058 114.692 115.700 0.083 0.000 2.565 113 S HA 0.604 5.069 4.470 -0.009 0.000 0.269 113 S C -1.403 173.221 174.600 0.041 0.000 1.153 113 S CA -1.089 57.142 58.200 0.053 0.000 0.835 113 S CB 1.433 64.656 63.200 0.039 0.000 1.122 113 S HN 0.026 nan 8.310 nan 0.000 0.462 114 L N 1.254 122.495 121.223 0.031 0.000 2.386 114 L HA 0.596 4.931 4.340 -0.009 0.000 0.271 114 L C -1.232 175.645 176.870 0.011 0.000 0.993 114 L CA -0.632 54.224 54.840 0.027 0.000 0.819 114 L CB 2.056 44.135 42.059 0.034 0.000 1.294 114 L HN 0.741 nan 8.230 nan 0.000 0.414 115 D N 4.601 125.014 120.400 0.022 0.000 2.461 115 D HA 0.369 5.004 4.640 -0.009 0.000 0.240 115 D C -0.611 175.688 176.300 -0.001 0.000 1.094 115 D CA -0.305 53.686 54.000 -0.015 0.000 0.868 115 D CB 2.226 43.059 40.800 0.056 0.000 1.062 115 D HN 0.127 nan 8.370 nan 0.000 0.530 116 I N 2.855 123.386 120.570 -0.064 0.000 2.321 116 I HA 0.225 4.390 4.170 -0.009 0.000 0.291 116 I C -0.240 175.874 176.117 -0.005 0.000 0.998 116 I CA -0.566 60.750 61.300 0.027 0.000 1.227 116 I CB 0.250 38.251 38.000 0.002 0.000 1.368 116 I HN 0.163 nan 8.210 nan 0.000 0.466 117 Y N 7.296 127.650 120.300 0.090 0.000 2.342 117 Y HA 0.527 5.071 4.550 -0.010 0.000 0.334 117 Y C 0.017 175.964 175.900 0.077 0.000 1.067 117 Y CA -0.384 57.734 58.100 0.031 0.000 1.128 117 Y CB 1.283 39.714 38.460 -0.049 0.000 1.200 117 Y HN 0.513 nan 8.280 nan 0.000 0.464 118 Y N -1.681 118.589 120.300 -0.051 0.000 2.656 118 Y HA 0.591 5.135 4.550 -0.010 0.000 0.334 118 Y C -1.501 174.272 175.900 -0.211 0.000 1.179 118 Y CA -1.825 56.181 58.100 -0.156 0.000 1.050 118 Y CB 1.034 39.390 38.460 -0.173 0.000 1.308 118 Y HN 0.484 nan 8.280 nan 0.000 0.456 119 E N 1.446 121.498 120.200 -0.247 0.000 2.197 119 E HA 0.284 4.628 4.350 -0.009 0.000 0.281 119 E C -1.318 175.011 176.600 -0.453 0.000 0.995 119 E CA -1.078 55.074 56.400 -0.413 0.000 0.808 119 E CB 1.749 31.171 29.700 -0.464 0.000 1.093 119 E HN 0.515 nan 8.360 nan 0.000 0.394 120 Q N 2.962 122.587 119.800 -0.292 0.000 2.303 120 Q HA 0.203 4.537 4.340 -0.009 0.000 0.257 120 Q C -1.714 174.245 176.000 -0.069 0.000 0.941 120 Q CA -0.108 55.625 55.803 -0.117 0.000 0.931 120 Q CB 0.361 29.126 28.738 0.044 0.000 1.215 120 Q HN 0.364 nan 8.270 nan 0.000 0.437 121 Y N 0.000 120.339 120.300 0.065 0.000 2.660 121 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 121 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 121 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758