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 2guc_1_A 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 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 L N 4.436 125.666 121.223 0.011 0.000 2.360 2 L HA 0.748 5.088 4.340 0.001 0.000 0.276 2 L C 0.545 177.425 176.870 0.016 0.000 1.121 2 L CA 1.332 56.184 54.840 0.021 0.000 0.845 2 L CB 0.937 43.015 42.059 0.033 0.000 1.143 2 L HN 0.850 nan 8.230 nan 0.000 0.452 3 T N 3.063 117.636 114.554 0.032 0.000 2.731 3 T HA 0.664 5.014 4.350 0.001 0.000 0.300 3 T C -1.529 173.248 174.700 0.128 0.000 1.283 3 T CA -0.332 61.801 62.100 0.055 0.000 1.005 3 T CB 0.839 69.708 68.868 0.001 0.000 1.420 3 T HN 0.859 nan 8.240 nan 0.000 0.503 4 H N -0.592 118.444 119.070 -0.058 0.000 2.980 4 H HA 0.860 5.417 4.556 0.000 0.000 0.367 4 H C -1.010 174.267 175.328 -0.085 0.000 1.206 4 H CA -1.120 54.894 56.048 -0.057 0.000 1.126 4 H CB 1.442 31.164 29.762 -0.066 0.000 1.838 4 H HN 0.477 nan 8.280 nan 0.000 0.552 5 R N 1.488 121.896 120.500 -0.155 0.000 2.621 5 R HA 0.295 4.636 4.340 0.001 0.000 0.284 5 R C -1.275 174.789 176.300 -0.393 0.000 0.998 5 R CA -1.095 54.782 56.100 -0.372 0.000 0.895 5 R CB 2.757 32.825 30.300 -0.386 0.000 1.195 5 R HN 0.699 nan 8.270 nan 0.000 0.450 6 K N 3.099 123.190 120.400 -0.515 0.000 2.156 6 K HA 0.427 4.747 4.320 0.001 0.000 0.271 6 K C -1.302 174.908 176.600 -0.649 0.000 0.995 6 K CA -0.254 55.819 56.287 -0.356 0.000 0.890 6 K CB 0.732 33.112 32.500 -0.199 0.000 1.073 6 K HN 0.293 nan 8.250 nan 0.000 0.454 7 F N 1.714 121.649 119.950 -0.025 0.000 2.563 7 F HA 0.621 5.149 4.527 0.001 0.000 0.316 7 F C 0.767 176.561 175.800 -0.009 0.000 1.076 7 F CA 0.182 58.172 58.000 -0.017 0.000 0.921 7 F CB 2.342 41.337 39.000 -0.009 0.000 1.209 7 F HN 0.860 nan 8.300 nan 0.000 0.462 8 G N 0.625 109.529 108.800 0.173 0.000 2.447 8 G HA2 0.337 4.298 3.960 0.001 0.000 0.220 8 G HA3 0.337 4.298 3.960 0.001 0.000 0.220 8 G C -0.388 174.544 174.900 0.053 0.000 1.261 8 G CA -0.554 44.609 45.100 0.106 0.000 1.000 8 G HN 1.168 nan 8.290 nan 0.000 0.515 9 G N -1.622 107.205 108.800 0.044 0.000 2.671 9 G HA2 0.681 4.642 3.960 0.001 0.000 0.275 9 G HA3 0.681 4.642 3.960 0.001 0.000 0.275 9 G C 1.235 176.146 174.900 0.018 0.000 1.368 9 G CA 1.085 46.201 45.100 0.027 0.000 1.044 9 G HN 1.982 nan 8.290 nan 0.000 0.543 10 S N -1.425 114.283 115.700 0.013 0.000 2.556 10 S HA 0.326 4.797 4.470 0.001 0.000 0.216 10 S C 1.171 175.779 174.600 0.014 0.000 0.970 10 S CA 0.277 58.482 58.200 0.008 0.000 0.912 10 S CB 0.141 63.343 63.200 0.003 0.000 0.790 10 S HN 0.847 nan 8.310 nan 0.000 0.504 11 G N 0.471 109.285 108.800 0.023 0.000 2.563 11 G HA2 0.556 4.516 3.960 0.001 0.000 0.283 11 G HA3 0.556 4.516 3.960 0.001 0.000 0.283 11 G C 0.590 175.514 174.900 0.039 0.000 1.309 11 G CA -0.125 44.992 45.100 0.029 0.000 1.022 11 G HN 1.243 nan 8.290 nan 0.000 0.501 12 G N -1.535 107.293 108.800 0.046 0.000 2.796 12 G HA2 0.190 4.150 3.960 0.001 0.000 0.226 12 G HA3 0.190 4.150 3.960 0.001 0.000 0.226 12 G C 0.127 175.065 174.900 0.063 0.000 1.381 12 G CA 0.364 45.502 45.100 0.064 0.000 0.867 12 G HN 1.740 nan 8.290 nan 0.000 0.552 13 S N 0.342 116.095 115.700 0.088 0.000 2.503 13 S HA 0.773 5.244 4.470 0.001 0.000 0.301 13 S C -1.915 172.749 174.600 0.106 0.000 1.087 13 S CA -0.540 57.709 58.200 0.082 0.000 1.042 13 S CB 1.155 64.406 63.200 0.084 0.000 1.043 13 S HN 0.777 nan 8.310 nan 0.000 0.489 14 P HA 0.373 nan 4.420 nan 0.000 0.269 14 P C -0.946 176.405 177.300 0.086 0.000 1.215 14 P CA -0.132 62.959 63.100 -0.015 0.000 0.780 14 P CB 0.051 31.728 31.700 -0.038 0.000 0.898 15 F N -1.949 118.018 119.950 0.027 0.000 2.626 15 F HA 0.726 5.253 4.527 0.000 0.000 0.311 15 F C -0.673 175.136 175.800 0.015 0.000 1.088 15 F CA -1.245 56.772 58.000 0.028 0.000 0.949 15 F CB 1.233 40.251 39.000 0.030 0.000 1.322 15 F HN 0.246 nan 8.300 nan 0.000 0.461 16 S N 0.072 115.936 115.700 0.273 0.000 2.501 16 S HA 0.561 5.032 4.470 0.001 0.000 0.301 16 S C 0.858 175.630 174.600 0.286 0.000 1.096 16 S CA -0.046 58.244 58.200 0.150 0.000 1.063 16 S CB 1.257 64.473 63.200 0.027 0.000 1.042 16 S HN 1.251 nan 8.310 nan 0.000 0.494 17 G N 2.439 111.362 108.800 0.205 0.000 2.509 17 G HA2 0.043 4.003 3.960 0.001 0.000 0.218 17 G HA3 0.043 4.003 3.960 0.001 0.000 0.218 17 G C 0.327 175.286 174.900 0.099 0.000 1.124 17 G CA 0.379 45.582 45.100 0.171 0.000 0.776 17 G HN 0.586 nan 8.290 nan 0.000 0.547 18 L N 1.411 122.666 121.223 0.053 0.000 2.275 18 L HA 0.552 4.893 4.340 0.001 0.000 0.288 18 L C 1.070 178.008 176.870 0.113 0.000 1.046 18 L CA 0.265 55.128 54.840 0.039 0.000 0.805 18 L CB 1.839 43.850 42.059 -0.080 0.000 1.193 18 L HN 0.020 nan 8.230 nan 0.000 0.426 19 S N 1.178 117.011 115.700 0.221 0.000 2.619 19 S HA 0.362 4.833 4.470 0.001 0.000 0.238 19 S C 0.321 175.176 174.600 0.425 0.000 1.068 19 S CA 0.323 58.710 58.200 0.312 0.000 0.926 19 S CB -0.074 63.231 63.200 0.176 0.000 0.864 19 S HN 0.831 nan 8.310 nan 0.000 0.493 20 S N 0.638 116.544 115.700 0.343 0.000 2.565 20 S HA 0.763 5.234 4.470 0.001 0.000 0.269 20 S C -1.731 172.982 174.600 0.190 0.000 1.153 20 S CA -0.899 57.430 58.200 0.215 0.000 0.835 20 S CB 1.406 64.668 63.200 0.105 0.000 1.122 20 S HN 0.204 nan 8.310 nan 0.000 0.462 21 I N 1.233 121.860 120.570 0.095 0.000 2.619 21 I HA 0.812 4.983 4.170 0.001 0.000 0.292 21 I C -0.051 176.043 176.117 -0.039 0.000 1.100 21 I CA -0.519 60.790 61.300 0.014 0.000 1.043 21 I CB 1.407 39.368 38.000 -0.064 0.000 1.239 21 I HN 1.160 nan 8.210 nan 0.000 0.420 22 A N 5.465 128.319 122.820 0.056 0.000 2.569 22 A HA 0.953 5.274 4.320 0.001 0.000 0.290 22 A C -1.056 176.632 177.584 0.173 0.000 1.136 22 A CA -0.566 51.572 52.037 0.168 0.000 0.710 22 A CB 2.316 21.388 19.000 0.120 0.000 1.303 22 A HN 0.663 nan 8.150 nan 0.000 0.413 23 V N -1.946 118.065 119.914 0.162 0.000 3.078 23 V HA 0.774 4.895 4.120 0.001 0.000 0.311 23 V C -0.669 175.425 176.094 0.001 0.000 1.138 23 V CA -1.127 61.229 62.300 0.095 0.000 1.007 23 V CB 1.790 33.710 31.823 0.161 0.000 1.045 23 V HN 0.918 nan 8.190 nan 0.000 0.432 24 R N 1.908 122.427 120.500 0.032 0.000 2.368 24 R HA 0.812 5.152 4.340 0.001 0.000 0.302 24 R C -0.318 176.011 176.300 0.048 0.000 1.002 24 R CA -0.059 56.062 56.100 0.035 0.000 0.929 24 R CB 1.810 32.166 30.300 0.092 0.000 1.073 24 R HN 1.123 nan 8.270 nan 0.000 0.464 25 S N 0.104 115.822 115.700 0.030 0.000 2.556 25 S HA 0.782 5.253 4.470 0.001 0.000 0.271 25 S C -0.283 174.341 174.600 0.039 0.000 1.135 25 S CA -0.435 57.800 58.200 0.059 0.000 0.858 25 S CB 2.422 65.674 63.200 0.088 0.000 1.114 25 S HN 0.696 nan 8.310 nan 0.000 0.468 26 G N 0.942 109.753 108.800 0.018 0.000 3.481 26 G HA2 0.393 4.353 3.960 0.001 0.000 0.180 26 G HA3 0.393 4.353 3.960 0.001 0.000 0.180 26 G C 0.789 175.644 174.900 -0.074 0.000 1.345 26 G CA 0.206 45.288 45.100 -0.031 0.000 1.104 26 G HN 1.345 nan 8.290 nan 0.000 0.749 27 S N -0.551 115.027 115.700 -0.203 0.000 2.496 27 S HA 0.319 4.790 4.470 0.001 0.000 0.224 27 S C 0.367 174.833 174.600 -0.224 0.000 0.996 27 S CA 0.514 58.553 58.200 -0.267 0.000 0.927 27 S CB -0.236 62.736 63.200 -0.381 0.000 0.774 27 S HN 0.310 nan 8.310 nan 0.000 0.524 28 Y N -0.029 120.210 120.300 -0.101 0.000 2.686 28 Y HA 0.670 5.221 4.550 0.002 0.000 0.330 28 Y C -0.349 175.532 175.900 -0.032 0.000 1.082 28 Y CA -2.520 55.521 58.100 -0.099 0.000 1.158 28 Y CB -0.023 38.269 38.460 -0.280 0.000 1.333 28 Y HN -0.102 nan 8.280 nan 0.000 0.519 29 L N 1.777 123.124 121.223 0.207 0.000 2.342 29 L HA 0.198 4.538 4.340 0.001 0.000 0.285 29 L C 0.408 177.380 176.870 0.170 0.000 1.095 29 L CA 0.474 55.410 54.840 0.160 0.000 0.843 29 L CB -0.157 41.994 42.059 0.152 0.000 1.201 29 L HN 0.573 nan 8.230 nan 0.000 0.445 30 D N 2.022 122.531 120.400 0.182 0.000 2.224 30 D HA 0.161 4.802 4.640 0.001 0.000 0.205 30 D C 0.469 176.857 176.300 0.147 0.000 0.965 30 D CA 1.181 55.336 54.000 0.257 0.000 0.852 30 D CB 0.291 41.232 40.800 0.235 0.000 0.947 30 D HN 0.604 nan 8.370 nan 0.000 0.494 31 A N -0.319 122.546 122.820 0.075 0.000 2.605 31 A HA 0.576 4.896 4.320 0.001 0.000 0.294 31 A C -1.734 175.837 177.584 -0.023 0.000 1.062 31 A CA -0.671 51.331 52.037 -0.059 0.000 0.682 31 A CB 0.952 19.788 19.000 -0.275 0.000 1.278 31 A HN 0.098 nan 8.150 nan 0.000 0.410 32 I N 1.111 121.664 120.570 -0.028 0.000 2.530 32 I HA 0.728 4.899 4.170 0.001 0.000 0.297 32 I C -1.590 174.531 176.117 0.007 0.000 1.011 32 I CA -1.326 60.001 61.300 0.045 0.000 1.107 32 I CB 1.491 39.555 38.000 0.107 0.000 1.285 32 I HN 0.514 nan 8.210 nan 0.000 0.436 33 I N 8.103 128.697 120.570 0.041 0.000 2.411 33 I HA 0.399 4.570 4.170 0.001 0.000 0.284 33 I C -0.661 175.506 176.117 0.084 0.000 1.012 33 I CA 0.023 61.343 61.300 0.032 0.000 1.119 33 I CB 1.383 39.412 38.000 0.048 0.000 1.261 33 I HN 0.313 nan 8.210 nan 0.000 0.448 34 I N 5.594 126.231 120.570 0.112 0.000 2.382 34 I HA 0.323 4.493 4.170 0.001 0.000 0.286 34 I C -0.452 175.735 176.117 0.118 0.000 1.002 34 I CA -0.575 60.808 61.300 0.139 0.000 1.135 34 I CB 1.350 39.458 38.000 0.179 0.000 1.288 34 I HN 0.547 nan 8.210 nan 0.000 0.448 35 D N 5.318 125.788 120.400 0.116 0.000 2.751 35 D HA -0.204 4.437 4.640 0.001 0.000 0.233 35 D C 1.153 177.493 176.300 0.067 0.000 1.149 35 D CA 1.662 55.721 54.000 0.097 0.000 0.682 35 D CB -1.092 39.765 40.800 0.095 0.000 1.068 35 D HN 1.133 nan 8.370 nan 0.000 0.429 36 G N -2.446 106.390 108.800 0.060 0.000 2.234 36 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 36 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 36 G C 0.399 175.311 174.900 0.021 0.000 0.987 36 G CA 0.217 45.341 45.100 0.040 0.000 0.625 36 G HN 0.690 nan 8.290 nan 0.000 0.532 37 V N 1.600 121.514 119.914 0.000 0.000 2.432 37 V HA 0.479 4.599 4.120 0.001 0.000 0.271 37 V C 0.574 176.519 176.094 -0.249 0.000 1.046 37 V CA -0.434 61.812 62.300 -0.090 0.000 0.945 37 V CB 1.151 32.936 31.823 -0.065 0.000 0.992 37 V HN 0.492 nan 8.190 nan 0.000 0.471 38 H N 5.000 123.876 119.070 -0.323 0.000 2.646 38 H HA 0.361 4.917 4.556 0.001 0.000 0.325 38 H C -0.466 174.563 175.328 -0.498 0.000 1.075 38 H CA -0.117 55.765 56.048 -0.278 0.000 1.421 38 H CB 0.379 30.063 29.762 -0.130 0.000 1.461 38 H HN 0.719 nan 8.280 nan 0.000 0.525 39 H N 3.961 122.831 119.070 -0.333 0.000 2.823 39 H HA 0.459 5.016 4.556 0.001 0.000 0.332 39 H C 0.425 175.575 175.328 -0.296 0.000 0.980 39 H CA -0.007 55.934 56.048 -0.179 0.000 1.286 39 H CB 1.365 31.089 29.762 -0.063 0.000 1.541 39 H HN 1.072 nan 8.280 nan 0.000 0.521 40 G N 1.626 110.413 108.800 -0.023 0.000 2.280 40 G HA2 0.112 4.072 3.960 0.001 0.000 0.277 40 G HA3 0.112 4.072 3.960 0.001 0.000 0.277 40 G C -0.199 174.816 174.900 0.191 0.000 1.288 40 G CA -0.406 44.707 45.100 0.020 0.000 1.075 40 G HN 0.790 nan 8.290 nan 0.000 0.480 41 G N -1.354 107.535 108.800 0.149 0.000 2.583 41 G HA2 0.643 4.604 3.960 0.001 0.000 0.280 41 G HA3 0.643 4.604 3.960 0.001 0.000 0.280 41 G C 1.101 176.128 174.900 0.211 0.000 1.376 41 G CA 1.139 46.318 45.100 0.132 0.000 1.043 41 G HN 1.946 nan 8.290 nan 0.000 0.538 42 S N -1.423 114.338 115.700 0.102 0.000 2.593 42 S HA 0.385 4.856 4.470 0.001 0.000 0.236 42 S C 1.042 175.687 174.600 0.076 0.000 0.991 42 S CA 0.253 58.499 58.200 0.077 0.000 0.963 42 S CB 0.188 63.390 63.200 0.004 0.000 0.865 42 S HN 0.872 nan 8.310 nan 0.000 0.488 43 G N 0.576 109.437 108.800 0.102 0.000 2.588 43 G HA2 0.543 4.504 3.960 0.001 0.000 0.278 43 G HA3 0.543 4.504 3.960 0.001 0.000 0.278 43 G C 0.739 175.699 174.900 0.099 0.000 1.307 43 G CA -0.011 45.153 45.100 0.106 0.000 1.016 43 G HN 1.256 nan 8.290 nan 0.000 0.503 44 G N -0.399 108.445 108.800 0.073 0.000 2.641 44 G HA2 -0.204 3.756 3.960 0.001 0.000 0.254 44 G HA3 -0.204 3.756 3.960 0.001 0.000 0.254 44 G C -0.267 174.654 174.900 0.035 0.000 1.315 44 G CA 0.092 45.220 45.100 0.047 0.000 0.907 44 G HN 0.932 nan 8.290 nan 0.000 0.572 45 N N -0.677 118.035 118.700 0.020 0.000 2.272 45 N HA 0.516 5.256 4.740 0.001 0.000 0.305 45 N C -0.711 174.789 175.510 -0.018 0.000 1.103 45 N CA -0.672 52.381 53.050 0.005 0.000 0.791 45 N CB 2.166 40.653 38.487 0.000 0.000 1.356 45 N HN 0.658 nan 8.380 nan 0.000 0.486 46 L N 1.847 123.060 121.223 -0.015 0.000 2.319 46 L HA 0.239 4.580 4.340 0.001 0.000 0.280 46 L C 0.752 177.567 176.870 -0.092 0.000 1.099 46 L CA -0.024 54.798 54.840 -0.031 0.000 0.828 46 L CB 0.348 42.410 42.059 0.007 0.000 1.150 46 L HN 0.646 nan 8.230 nan 0.000 0.442 47 S N 5.552 121.134 115.700 -0.197 0.000 2.600 47 S HA 0.589 5.060 4.470 0.001 0.000 0.265 47 S C -2.298 172.245 174.600 -0.095 0.000 1.325 47 S CA -0.989 57.007 58.200 -0.340 0.000 1.002 47 S CB 0.259 62.946 63.200 -0.855 0.000 0.921 47 S HN 0.617 nan 8.310 nan 0.000 0.554 48 P HA 0.238 nan 4.420 nan 0.000 0.271 48 P C -0.525 176.875 177.300 0.167 0.000 1.233 48 P CA -0.306 62.838 63.100 0.073 0.000 0.789 48 P CB 0.062 31.822 31.700 0.100 0.000 0.951 49 T N 1.389 116.021 114.554 0.130 0.000 2.806 49 T HA 0.308 4.659 4.350 0.001 0.000 0.290 49 T C -0.454 174.337 174.700 0.151 0.000 0.966 49 T CA 0.045 62.229 62.100 0.140 0.000 1.060 49 T CB -0.230 68.677 68.868 0.065 0.000 0.927 49 T HN 0.154 nan 8.240 nan 0.000 0.485 50 F N 3.418 123.376 119.950 0.014 0.000 2.391 50 F HA 0.357 4.885 4.527 0.001 0.000 0.359 50 F C 0.345 176.002 175.800 -0.238 0.000 1.122 50 F CA -0.452 57.491 58.000 -0.095 0.000 1.120 50 F CB 0.627 39.514 39.000 -0.189 0.000 1.142 50 F HN 0.386 nan 8.300 nan 0.000 0.483 51 T N 7.202 121.444 114.554 -0.520 0.000 2.758 51 T HA 0.342 4.692 4.350 0.001 0.000 0.285 51 T C -0.512 173.928 174.700 -0.434 0.000 0.981 51 T CA -0.245 61.665 62.100 -0.317 0.000 0.965 51 T CB 0.154 68.927 68.868 -0.158 0.000 0.927 51 T HN 0.227 nan 8.240 nan 0.000 0.448 52 F N 2.257 122.240 119.950 0.054 0.000 2.538 52 F HA 0.423 4.950 4.527 0.001 0.000 0.371 52 F C 1.524 177.347 175.800 0.038 0.000 1.087 52 F CA -0.213 57.853 58.000 0.110 0.000 1.250 52 F CB 0.238 39.345 39.000 0.178 0.000 1.110 52 F HN 0.652 nan 8.300 nan 0.000 0.570 53 G N 1.170 110.074 108.800 0.173 0.000 2.621 53 G HA2 0.227 4.188 3.960 0.001 0.000 0.271 53 G HA3 0.227 4.188 3.960 0.001 0.000 0.271 53 G C -0.308 174.688 174.900 0.160 0.000 1.236 53 G CA -0.731 44.438 45.100 0.114 0.000 0.958 53 G HN 0.638 nan 8.290 nan 0.000 0.512 54 S N -0.927 114.842 115.700 0.115 0.000 2.544 54 S HA 0.378 4.849 4.470 0.001 0.000 0.290 54 S C 1.570 176.244 174.600 0.124 0.000 1.276 54 S CA 1.085 59.357 58.200 0.119 0.000 1.075 54 S CB -0.264 62.990 63.200 0.091 0.000 0.849 54 S HN 2.217 nan 8.310 nan 0.000 0.494 55 G N 3.214 112.101 108.800 0.145 0.000 2.153 55 G HA2 -0.259 3.702 3.960 0.001 0.000 0.252 55 G HA3 -0.259 3.702 3.960 0.001 0.000 0.252 55 G C -0.126 174.895 174.900 0.201 0.000 0.994 55 G CA 0.594 45.795 45.100 0.168 0.000 0.698 55 G HN 0.810 nan 8.290 nan 0.000 0.521 56 E N -0.092 120.228 120.200 0.200 0.000 2.175 56 E HA 0.664 5.015 4.350 0.001 0.000 0.278 56 E C -0.145 176.595 176.600 0.234 0.000 0.969 56 E CA -1.209 55.291 56.400 0.166 0.000 0.796 56 E CB 0.669 30.545 29.700 0.294 0.000 1.104 56 E HN 0.567 nan 8.360 nan 0.000 0.395 57 Y N 1.169 121.550 120.300 0.136 0.000 2.597 57 Y HA 0.474 5.025 4.550 0.001 0.000 0.340 57 Y C -0.729 175.191 175.900 0.032 0.000 1.097 57 Y CA -1.398 56.651 58.100 -0.086 0.000 1.037 57 Y CB 0.430 38.818 38.460 -0.120 0.000 1.305 57 Y HN 0.286 nan 8.280 nan 0.000 0.463 58 I N 2.790 123.404 120.570 0.073 0.000 2.587 58 I HA 0.038 4.209 4.170 0.001 0.000 0.284 58 I C 0.766 176.988 176.117 0.174 0.000 1.134 58 I CA 0.577 61.887 61.300 0.017 0.000 1.410 58 I CB 1.056 38.899 38.000 -0.262 0.000 1.392 58 I HN 0.891 nan 8.210 nan 0.000 0.545 59 S N 3.956 119.744 115.700 0.146 0.000 2.497 59 S HA 0.147 4.618 4.470 0.001 0.000 0.218 59 S C 0.205 174.871 174.600 0.110 0.000 1.023 59 S CA -0.352 57.956 58.200 0.179 0.000 0.913 59 S CB -0.191 63.082 63.200 0.123 0.000 0.800 59 S HN 0.821 nan 8.310 nan 0.000 0.505 60 N N 0.794 119.547 118.700 0.089 0.000 2.331 60 N HA 0.668 5.409 4.740 0.001 0.000 0.280 60 N C -1.129 174.433 175.510 0.087 0.000 1.155 60 N CA -1.035 52.051 53.050 0.060 0.000 0.822 60 N CB 1.606 40.127 38.487 0.056 0.000 1.619 60 N HN 0.363 nan 8.380 nan 0.000 0.476 61 M N -1.372 118.256 119.600 0.046 0.000 2.413 61 M HA 0.593 5.073 4.480 0.001 0.000 0.287 61 M C -1.861 174.466 176.300 0.045 0.000 1.186 61 M CA -0.433 54.920 55.300 0.089 0.000 0.927 61 M CB 2.487 35.141 32.600 0.090 0.000 1.715 61 M HN 0.364 nan 8.290 nan 0.000 0.478 62 T N 3.867 118.462 114.554 0.068 0.000 2.809 62 T HA 0.706 5.057 4.350 0.001 0.000 0.284 62 T C -0.757 173.976 174.700 0.055 0.000 0.992 62 T CA -0.421 61.701 62.100 0.037 0.000 0.957 62 T CB 1.061 69.942 68.868 0.022 0.000 0.942 62 T HN 0.608 nan 8.240 nan 0.000 0.439 63 I N 3.319 123.913 120.570 0.040 0.000 2.418 63 I HA 0.425 4.596 4.170 0.001 0.000 0.287 63 I C 0.226 176.365 176.117 0.038 0.000 1.008 63 I CA -0.867 60.465 61.300 0.053 0.000 1.104 63 I CB 1.704 39.733 38.000 0.048 0.000 1.264 63 I HN 0.305 nan 8.210 nan 0.000 0.438 64 R N 4.454 124.981 120.500 0.046 0.000 2.297 64 R HA 0.617 4.958 4.340 0.001 0.000 0.308 64 R C -0.475 175.850 176.300 0.042 0.000 1.029 64 R CA -0.371 55.752 56.100 0.037 0.000 0.929 64 R CB 1.611 31.936 30.300 0.041 0.000 1.046 64 R HN 0.771 nan 8.270 nan 0.000 0.461 65 S N 0.258 115.972 115.700 0.022 0.000 2.570 65 S HA 0.796 5.266 4.470 0.001 0.000 0.270 65 S C -0.267 174.320 174.600 -0.022 0.000 1.149 65 S CA -0.407 57.798 58.200 0.009 0.000 0.837 65 S CB 2.390 65.596 63.200 0.011 0.000 1.124 65 S HN 0.662 nan 8.310 nan 0.000 0.465 66 G N 0.356 109.118 108.800 -0.064 0.000 3.481 66 G HA2 0.343 4.304 3.960 0.001 0.000 0.180 66 G HA3 0.343 4.304 3.960 0.001 0.000 0.180 66 G C -0.466 174.329 174.900 -0.174 0.000 1.345 66 G CA -0.110 44.926 45.100 -0.108 0.000 1.104 66 G HN 0.583 nan 8.290 nan 0.000 0.749 67 D N -0.333 119.869 120.400 -0.329 0.000 2.269 67 D HA 0.150 4.791 4.640 0.001 0.000 0.208 67 D C -0.015 175.980 176.300 -0.508 0.000 0.963 67 D CA 1.106 54.820 54.000 -0.477 0.000 0.864 67 D CB 0.215 40.601 40.800 -0.689 0.000 0.936 67 D HN 0.182 nan 8.370 nan 0.000 0.505 68 Y N -0.642 119.554 120.300 -0.173 0.000 2.790 68 Y HA 0.384 4.934 4.550 0.000 0.000 0.323 68 Y C 0.314 176.139 175.900 -0.125 0.000 1.230 68 Y CA -1.538 56.450 58.100 -0.188 0.000 1.121 68 Y CB 0.705 38.904 38.460 -0.436 0.000 1.328 68 Y HN -0.329 nan 8.280 nan 0.000 0.514 69 I N 1.834 122.479 120.570 0.124 0.000 2.312 69 I HA 0.140 4.311 4.170 0.001 0.000 0.291 69 I C -0.084 176.097 176.117 0.107 0.000 1.031 69 I CA -0.207 61.148 61.300 0.092 0.000 1.293 69 I CB 0.643 38.705 38.000 0.103 0.000 1.403 69 I HN 0.707 nan 8.210 nan 0.000 0.484 70 D N 3.989 124.454 120.400 0.109 0.000 2.183 70 D HA -0.018 4.623 4.640 0.001 0.000 0.205 70 D C 0.708 177.100 176.300 0.153 0.000 0.962 70 D CA 1.181 55.288 54.000 0.179 0.000 0.849 70 D CB 0.364 41.251 40.800 0.146 0.000 0.978 70 D HN 0.464 nan 8.370 nan 0.000 0.488 71 N N -0.247 118.524 118.700 0.118 0.000 2.504 71 N HA 0.312 5.052 4.740 0.001 0.000 0.268 71 N C -2.025 173.556 175.510 0.118 0.000 1.184 71 N CA -0.507 52.607 53.050 0.107 0.000 0.875 71 N CB 1.800 40.324 38.487 0.063 0.000 1.630 71 N HN -0.007 nan 8.380 nan 0.000 0.486 72 I N 0.954 121.614 120.570 0.150 0.000 2.647 72 I HA 0.501 4.672 4.170 0.001 0.000 0.295 72 I C -1.011 175.190 176.117 0.139 0.000 1.078 72 I CA -0.331 61.082 61.300 0.188 0.000 1.048 72 I CB 1.915 40.094 38.000 0.298 0.000 1.239 72 I HN 0.462 nan 8.210 nan 0.000 0.421 73 S N 6.154 121.929 115.700 0.124 0.000 2.549 73 S HA 0.828 5.299 4.470 0.001 0.000 0.280 73 S C -1.286 173.414 174.600 0.168 0.000 1.109 73 S CA -0.454 57.764 58.200 0.030 0.000 0.905 73 S CB 1.334 64.505 63.200 -0.048 0.000 1.081 73 S HN 0.506 nan 8.310 nan 0.000 0.477 74 F N 1.150 121.150 119.950 0.083 0.000 2.645 74 F HA 0.827 5.355 4.527 0.001 0.000 0.310 74 F C -1.006 174.779 175.800 -0.025 0.000 1.102 74 F CA -0.917 57.096 58.000 0.021 0.000 0.952 74 F CB 1.210 40.216 39.000 0.010 0.000 1.326 74 F HN 0.581 nan 8.300 nan 0.000 0.456 75 E N 1.056 121.451 120.200 0.326 0.000 2.266 75 E HA 0.551 4.901 4.350 0.001 0.000 0.268 75 E C -1.116 175.627 176.600 0.239 0.000 0.879 75 E CA -0.866 55.658 56.400 0.207 0.000 0.762 75 E CB 2.217 31.978 29.700 0.102 0.000 1.199 75 E HN 0.941 nan 8.360 nan 0.000 0.422 76 T N 0.515 115.196 114.554 0.212 0.000 2.912 76 T HA 0.147 4.498 4.350 0.001 0.000 0.280 76 T C 1.314 176.004 174.700 -0.017 0.000 0.989 76 T CA -0.439 61.743 62.100 0.136 0.000 0.995 76 T CB 0.913 69.946 68.868 0.275 0.000 1.077 76 T HN 0.623 nan 8.240 nan 0.000 0.531 77 N N 0.980 119.527 118.700 -0.256 0.000 2.334 77 N HA -0.167 4.573 4.740 0.001 0.000 0.187 77 N C 1.245 176.677 175.510 -0.130 0.000 1.016 77 N CA 1.173 54.042 53.050 -0.302 0.000 0.879 77 N CB -0.527 37.519 38.487 -0.736 0.000 0.965 77 N HN 0.547 nan 8.380 nan 0.000 0.438 78 M N -0.581 118.984 119.600 -0.059 0.000 2.561 78 M HA 0.182 4.663 4.480 0.001 0.000 0.238 78 M C 1.175 177.501 176.300 0.044 0.000 1.131 78 M CA 0.656 55.963 55.300 0.010 0.000 1.046 78 M CB -0.844 31.788 32.600 0.054 0.000 1.532 78 M HN 0.437 nan 8.290 nan 0.000 0.497 79 G N 1.785 110.614 108.800 0.048 0.000 2.155 79 G HA2 -0.270 3.690 3.960 0.001 0.000 0.257 79 G HA3 -0.270 3.690 3.960 0.001 0.000 0.257 79 G C 0.179 175.134 174.900 0.092 0.000 0.983 79 G CA 0.055 45.190 45.100 0.057 0.000 0.676 79 G HN 0.454 nan 8.290 nan 0.000 0.528 80 R N -0.281 120.315 120.500 0.160 0.000 2.490 80 R HA 0.645 4.986 4.340 0.001 0.000 0.278 80 R C 0.413 176.827 176.300 0.190 0.000 1.069 80 R CA -0.316 55.923 56.100 0.232 0.000 1.080 80 R CB 0.824 31.364 30.300 0.400 0.000 1.030 80 R HN 0.261 nan 8.270 nan 0.000 0.491 81 R N 1.411 121.987 120.500 0.127 0.000 2.670 81 R HA 0.343 4.684 4.340 0.001 0.000 0.289 81 R C -1.311 174.899 176.300 -0.151 0.000 0.965 81 R CA -0.669 55.401 56.100 -0.050 0.000 0.899 81 R CB 1.576 31.840 30.300 -0.059 0.000 1.173 81 R HN 0.421 nan 8.270 nan 0.000 0.456 82 F N 1.930 121.439 119.950 -0.736 0.000 2.467 82 F HA 0.587 5.115 4.527 0.001 0.000 0.336 82 F C 0.504 175.953 175.800 -0.585 0.000 1.123 82 F CA 0.403 57.920 58.000 -0.805 0.000 0.964 82 F CB 1.451 39.323 39.000 -1.879 0.000 1.136 82 F HN 0.777 nan 8.300 nan 0.000 0.447 83 G N 5.128 113.266 108.800 -1.102 0.000 2.681 83 G HA2 -0.171 3.790 3.960 0.001 0.000 0.220 83 G HA3 -0.171 3.790 3.960 0.001 0.000 0.220 83 G C -2.952 171.539 174.900 -0.682 0.000 1.353 83 G CA -0.976 43.413 45.100 -1.184 0.000 0.872 83 G HN 0.621 nan 8.290 nan 0.000 0.557 84 P HA 0.480 nan 4.420 nan 0.000 0.268 84 P C -0.849 176.062 177.300 -0.648 0.000 1.205 84 P CA 0.311 63.156 63.100 -0.425 0.000 0.771 84 P CB 0.196 31.759 31.700 -0.227 0.000 0.858 85 Y N 1.198 121.392 120.300 -0.176 0.000 2.462 85 Y HA 0.632 5.183 4.550 0.001 0.000 0.346 85 Y C 1.040 176.917 175.900 -0.038 0.000 0.976 85 Y CA 0.213 58.233 58.100 -0.135 0.000 1.044 85 Y CB 2.126 40.484 38.460 -0.169 0.000 1.230 85 Y HN 0.795 nan 8.280 nan 0.000 0.455 86 G N 0.630 109.519 108.800 0.149 0.000 2.384 86 G HA2 0.306 4.267 3.960 0.001 0.000 0.204 86 G HA3 0.306 4.267 3.960 0.001 0.000 0.204 86 G C -0.272 174.656 174.900 0.047 0.000 1.237 86 G CA -0.460 44.700 45.100 0.101 0.000 1.060 86 G HN 1.077 nan 8.290 nan 0.000 0.514 87 G N -2.005 106.826 108.800 0.051 0.000 2.795 87 G HA2 0.602 4.563 3.960 0.001 0.000 0.267 87 G HA3 0.602 4.563 3.960 0.001 0.000 0.267 87 G C 0.750 175.668 174.900 0.030 0.000 1.362 87 G CA 0.987 46.098 45.100 0.019 0.000 1.048 87 G HN 1.426 nan 8.290 nan 0.000 0.547 88 S N -0.850 114.861 115.700 0.020 0.000 2.559 88 S HA 0.308 4.779 4.470 0.001 0.000 0.226 88 S C 1.125 175.743 174.600 0.031 0.000 1.000 88 S CA 0.051 58.261 58.200 0.017 0.000 0.948 88 S CB 0.462 63.662 63.200 -0.000 0.000 0.870 88 S HN 0.857 nan 8.310 nan 0.000 0.497 89 G N 0.721 109.556 108.800 0.059 0.000 2.588 89 G HA2 0.545 4.505 3.960 0.001 0.000 0.278 89 G HA3 0.545 4.505 3.960 0.001 0.000 0.278 89 G C 0.613 175.547 174.900 0.057 0.000 1.307 89 G CA 0.142 45.283 45.100 0.069 0.000 1.016 89 G HN 0.696 nan 8.290 nan 0.000 0.503 90 G N -1.376 107.449 108.800 0.040 0.000 2.553 90 G HA2 0.192 4.152 3.960 0.001 0.000 0.242 90 G HA3 0.192 4.152 3.960 0.001 0.000 0.242 90 G C 0.149 175.055 174.900 0.010 0.000 1.277 90 G CA 0.588 45.699 45.100 0.017 0.000 0.910 90 G HN 1.855 nan 8.290 nan 0.000 0.576 91 S N -1.260 114.442 115.700 0.005 0.000 2.564 91 S HA 0.838 5.309 4.470 0.001 0.000 0.274 91 S C 0.068 174.672 174.600 0.005 0.000 1.124 91 S CA 0.806 59.007 58.200 0.003 0.000 0.869 91 S CB 1.398 64.596 63.200 -0.004 0.000 1.105 91 S HN 2.262 nan 8.310 nan 0.000 0.472 92 A N 3.257 126.079 122.820 0.004 0.000 2.306 92 A HA 0.791 5.112 4.320 0.001 0.000 0.314 92 A C -0.483 177.102 177.584 0.002 0.000 1.164 92 A CA -0.595 51.445 52.037 0.006 0.000 0.822 92 A CB 0.446 19.449 19.000 0.004 0.000 1.130 92 A HN 0.798 nan 8.150 nan 0.000 0.496 93 N N 0.231 118.932 118.700 0.001 0.000 2.235 93 N HA 0.558 5.299 4.740 0.001 0.000 0.293 93 N C -1.397 174.107 175.510 -0.010 0.000 1.083 93 N CA -0.240 52.807 53.050 -0.005 0.000 0.801 93 N CB 2.463 40.945 38.487 -0.008 0.000 1.559 93 N HN 0.571 nan 8.380 nan 0.000 0.472 94 T N 1.285 115.828 114.554 -0.017 0.000 2.876 94 T HA 0.537 4.887 4.350 0.001 0.000 0.289 94 T C -0.108 174.560 174.700 -0.053 0.000 1.014 94 T CA -0.491 61.595 62.100 -0.023 0.000 0.986 94 T CB 1.393 70.256 68.868 -0.008 0.000 1.021 94 T HN 0.156 nan 8.240 nan 0.000 0.458 95 L N 3.001 124.172 121.223 -0.088 0.000 2.307 95 L HA 0.726 5.067 4.340 0.001 0.000 0.284 95 L C 0.238 177.066 176.870 -0.071 0.000 1.023 95 L CA -0.658 54.091 54.840 -0.152 0.000 0.810 95 L CB 1.652 43.503 42.059 -0.346 0.000 1.231 95 L HN 0.773 nan 8.230 nan 0.000 0.423 96 S N 1.171 116.853 115.700 -0.031 0.000 2.569 96 S HA 0.470 4.941 4.470 0.001 0.000 0.280 96 S C -0.309 174.330 174.600 0.066 0.000 1.111 96 S CA -0.896 57.317 58.200 0.022 0.000 0.887 96 S CB 1.835 65.052 63.200 0.028 0.000 1.095 96 S HN 0.705 nan 8.310 nan 0.000 0.476 97 N N -0.376 118.383 118.700 0.099 0.000 2.725 97 N HA -0.135 4.606 4.740 0.001 0.000 0.251 97 N C 0.009 175.672 175.510 0.256 0.000 1.031 97 N CA 1.124 54.273 53.050 0.164 0.000 0.720 97 N CB -2.009 36.569 38.487 0.152 0.000 0.930 97 N HN 1.119 nan 8.380 nan 0.000 0.543 98 V N -2.863 117.188 119.914 0.228 0.000 3.177 98 V HA 0.713 4.834 4.120 0.001 0.000 0.319 98 V C 0.354 176.650 176.094 0.336 0.000 1.125 98 V CA -0.895 61.571 62.300 0.277 0.000 1.029 98 V CB 2.677 34.548 31.823 0.080 0.000 1.119 98 V HN 0.222 nan 8.190 nan 0.000 0.452 99 K N 1.434 122.005 120.400 0.285 0.000 2.604 99 K HA 0.609 4.930 4.320 0.001 0.000 0.247 99 K C -1.454 175.188 176.600 0.069 0.000 0.956 99 K CA -0.574 55.770 56.287 0.096 0.000 0.896 99 K CB 1.761 34.142 32.500 -0.199 0.000 1.131 99 K HN 0.709 nan 8.250 nan 0.000 0.440 100 V N 6.275 126.225 119.914 0.060 0.000 2.521 100 V HA 0.011 4.132 4.120 0.001 0.000 0.286 100 V C 1.280 177.342 176.094 -0.054 0.000 1.034 100 V CA -0.151 62.161 62.300 0.020 0.000 1.045 100 V CB 0.884 32.666 31.823 -0.067 0.000 0.974 100 V HN 0.819 nan 8.190 nan 0.000 0.480 101 I N 2.486 123.053 120.570 -0.004 0.000 3.172 101 I HA 0.187 4.358 4.170 0.001 0.000 0.278 101 I C 0.667 176.761 176.117 -0.039 0.000 1.174 101 I CA 0.883 62.150 61.300 -0.054 0.000 1.445 101 I CB 0.042 38.010 38.000 -0.054 0.000 1.175 101 I HN 0.735 nan 8.210 nan 0.000 0.447 102 Q N 0.026 119.853 119.800 0.044 0.000 2.472 102 Q HA 0.553 4.893 4.340 0.001 0.000 0.281 102 Q C -1.795 174.295 176.000 0.150 0.000 0.997 102 Q CA -0.260 55.575 55.803 0.053 0.000 0.828 102 Q CB 2.375 31.102 28.738 -0.017 0.000 1.443 102 Q HN 0.141 nan 8.270 nan 0.000 0.390 103 I N 3.173 123.808 120.570 0.108 0.000 2.439 103 I HA 0.509 4.680 4.170 0.001 0.000 0.285 103 I C -0.583 175.601 176.117 0.111 0.000 1.021 103 I CA -0.879 60.495 61.300 0.123 0.000 1.091 103 I CB 1.693 39.736 38.000 0.071 0.000 1.242 103 I HN 0.514 nan 8.210 nan 0.000 0.439 104 N N 3.433 122.231 118.700 0.163 0.000 2.563 104 N HA 0.878 5.618 4.740 0.001 0.000 0.288 104 N C 0.005 175.544 175.510 0.049 0.000 1.246 104 N CA -0.521 52.584 53.050 0.092 0.000 0.946 104 N CB 1.986 40.572 38.487 0.164 0.000 1.213 104 N HN 0.801 nan 8.380 nan 0.000 0.578 105 G N -1.430 107.371 108.800 0.000 0.000 2.335 105 G HA2 0.417 4.378 3.960 0.001 0.000 0.291 105 G HA3 0.417 4.378 3.960 0.001 0.000 0.291 105 G C -1.763 173.125 174.900 -0.019 0.000 1.261 105 G CA -0.303 44.797 45.100 0.000 0.000 0.871 105 G HN 0.519 nan 8.290 nan 0.000 0.491 106 S N -1.336 114.365 115.700 0.002 0.000 2.540 106 S HA 0.902 5.373 4.470 0.001 0.000 0.275 106 S C -0.633 173.985 174.600 0.031 0.000 1.123 106 S CA 0.534 58.740 58.200 0.010 0.000 0.907 106 S CB 1.346 64.562 63.200 0.027 0.000 1.081 106 S HN 2.220 nan 8.310 nan 0.000 0.476 107 A N 2.358 125.198 122.820 0.033 0.000 2.574 107 A HA 0.893 5.213 4.320 0.001 0.000 0.297 107 A C 0.210 177.814 177.584 0.032 0.000 1.062 107 A CA -0.144 51.919 52.037 0.043 0.000 0.686 107 A CB 1.132 20.166 19.000 0.058 0.000 1.285 107 A HN 1.175 nan 8.150 nan 0.000 0.403 108 G N -0.462 108.337 108.800 -0.002 0.000 3.054 108 G HA2 0.417 4.378 3.960 0.001 0.000 0.201 108 G HA3 0.417 4.378 3.960 0.001 0.000 0.201 108 G C -0.068 174.774 174.900 -0.096 0.000 1.694 108 G CA 0.580 45.657 45.100 -0.038 0.000 0.742 108 G HN 0.477 nan 8.290 nan 0.000 0.790 109 D N -0.459 119.790 120.400 -0.250 0.000 2.224 109 D HA 0.138 4.779 4.640 0.001 0.000 0.205 109 D C -0.003 175.997 176.300 -0.501 0.000 0.965 109 D CA 1.030 54.774 54.000 -0.427 0.000 0.852 109 D CB 0.170 40.550 40.800 -0.700 0.000 0.947 109 D HN 0.206 nan 8.370 nan 0.000 0.494 110 Y N -0.812 119.404 120.300 -0.141 0.000 2.693 110 Y HA 0.417 4.968 4.550 0.001 0.000 0.331 110 Y C -0.260 175.572 175.900 -0.114 0.000 1.092 110 Y CA -1.571 56.427 58.100 -0.171 0.000 1.131 110 Y CB 0.374 38.566 38.460 -0.446 0.000 1.318 110 Y HN -0.333 nan 8.280 nan 0.000 0.510 111 L N 1.783 123.080 121.223 0.123 0.000 2.295 111 L HA 0.317 4.658 4.340 0.001 0.000 0.288 111 L C -0.055 176.883 176.870 0.112 0.000 1.079 111 L CA 0.271 55.166 54.840 0.092 0.000 0.830 111 L CB -0.146 41.971 42.059 0.096 0.000 1.200 111 L HN 0.623 nan 8.230 nan 0.000 0.438 112 D N 1.053 121.529 120.400 0.127 0.000 2.137 112 D HA 0.021 4.662 4.640 0.001 0.000 0.202 112 D C 0.136 176.520 176.300 0.141 0.000 0.970 112 D CA 1.442 55.571 54.000 0.215 0.000 0.837 112 D CB 0.289 41.201 40.800 0.186 0.000 0.981 112 D HN 0.637 nan 8.370 nan 0.000 0.475 113 S N -0.957 114.795 115.700 0.088 0.000 2.570 113 S HA 0.626 5.096 4.470 0.001 0.000 0.270 113 S C -1.349 173.279 174.600 0.046 0.000 1.149 113 S CA -1.082 57.153 58.200 0.057 0.000 0.837 113 S CB 1.528 64.751 63.200 0.040 0.000 1.124 113 S HN 0.023 nan 8.310 nan 0.000 0.465 114 L N 1.231 122.476 121.223 0.037 0.000 2.386 114 L HA 0.588 4.929 4.340 0.001 0.000 0.271 114 L C -1.205 175.670 176.870 0.009 0.000 0.993 114 L CA -0.682 54.178 54.840 0.033 0.000 0.819 114 L CB 1.991 44.077 42.059 0.045 0.000 1.294 114 L HN 0.715 nan 8.230 nan 0.000 0.414 115 D N 4.432 124.839 120.400 0.011 0.000 2.441 115 D HA 0.363 5.004 4.640 0.001 0.000 0.231 115 D C -0.532 175.716 176.300 -0.087 0.000 1.073 115 D CA -0.329 53.630 54.000 -0.068 0.000 0.850 115 D CB 2.283 43.078 40.800 -0.007 0.000 1.062 115 D HN 0.113 nan 8.370 nan 0.000 0.524 116 I N 2.866 123.358 120.570 -0.130 0.000 2.315 116 I HA 0.204 4.374 4.170 0.001 0.000 0.291 116 I C -0.226 175.837 176.117 -0.090 0.000 1.006 116 I CA -0.618 60.676 61.300 -0.010 0.000 1.265 116 I CB 0.015 38.023 38.000 0.013 0.000 1.387 116 I HN 0.167 nan 8.210 nan 0.000 0.475 117 Y N 7.596 127.970 120.300 0.123 0.000 2.328 117 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 117 Y C 0.000 175.969 175.900 0.114 0.000 1.008 117 Y CA -0.493 57.641 58.100 0.057 0.000 1.129 117 Y CB 1.163 39.610 38.460 -0.022 0.000 1.185 117 Y HN 0.520 nan 8.280 nan 0.000 0.476 118 Y N -1.386 118.921 120.300 0.012 0.000 2.656 118 Y HA 0.633 5.184 4.550 0.001 0.000 0.334 118 Y C -1.460 174.384 175.900 -0.093 0.000 1.179 118 Y CA -1.843 56.231 58.100 -0.044 0.000 1.050 118 Y CB 1.150 39.583 38.460 -0.045 0.000 1.308 118 Y HN 0.460 nan 8.280 nan 0.000 0.456 119 E N 1.407 121.592 120.200 -0.025 0.000 2.156 119 E HA 0.294 4.645 4.350 0.001 0.000 0.279 119 E C -1.365 175.134 176.600 -0.168 0.000 0.965 119 E CA -1.092 55.161 56.400 -0.245 0.000 0.789 119 E CB 1.751 31.259 29.700 -0.320 0.000 1.098 119 E HN 0.504 nan 8.360 nan 0.000 0.397 120 Q N 3.007 122.644 119.800 -0.271 0.000 2.303 120 Q HA 0.221 4.562 4.340 0.001 0.000 0.257 120 Q C -1.781 174.025 176.000 -0.322 0.000 0.941 120 Q CA -0.106 55.646 55.803 -0.085 0.000 0.931 120 Q CB 0.394 29.142 28.738 0.017 0.000 1.215 120 Q HN 0.405 nan 8.270 nan 0.000 0.437 121 Y N 0.000 120.340 120.300 0.067 0.000 2.660 121 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 121 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 121 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758