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_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 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 L N 3.794 125.024 121.223 0.013 0.000 2.462 2 L HA 0.597 4.940 4.340 0.004 0.000 0.272 2 L C -0.057 176.820 176.870 0.011 0.000 1.166 2 L CA 1.626 56.482 54.840 0.027 0.000 0.880 2 L CB -0.010 42.074 42.059 0.042 0.000 1.142 2 L HN 0.758 nan 8.230 nan 0.000 0.473 3 T N 4.489 119.057 114.554 0.022 0.000 2.868 3 T HA 0.379 4.731 4.350 0.004 0.000 0.306 3 T C -1.543 173.194 174.700 0.062 0.000 1.224 3 T CA -0.572 61.541 62.100 0.023 0.000 1.012 3 T CB 1.360 70.229 68.868 0.002 0.000 1.221 3 T HN 0.685 nan 8.240 nan 0.000 0.499 4 H N 1.376 120.420 119.070 -0.043 0.000 2.717 4 H HA 0.724 5.284 4.556 0.006 0.000 0.366 4 H C -1.189 174.098 175.328 -0.067 0.000 1.132 4 H CA -0.741 55.279 56.048 -0.047 0.000 1.180 4 H CB 1.823 31.547 29.762 -0.062 0.000 1.678 4 H HN 0.614 nan 8.280 nan 0.000 0.537 5 R N 3.934 124.004 120.500 -0.717 0.000 2.604 5 R HA 0.289 4.632 4.340 0.004 0.000 0.281 5 R C -1.517 174.273 176.300 -0.850 0.000 1.020 5 R CA -0.865 54.773 56.100 -0.771 0.000 0.899 5 R CB 1.922 31.924 30.300 -0.495 0.000 1.205 5 R HN 0.653 nan 8.270 nan 0.000 0.450 6 K N 3.999 123.933 120.400 -0.776 0.000 2.164 6 K HA 0.393 4.715 4.320 0.004 0.000 0.258 6 K C -1.507 174.774 176.600 -0.531 0.000 0.951 6 K CA -0.388 55.664 56.287 -0.392 0.000 0.844 6 K CB 0.785 33.198 32.500 -0.146 0.000 1.099 6 K HN 0.336 nan 8.250 nan 0.000 0.435 7 F N 1.184 121.097 119.950 -0.063 0.000 2.563 7 F HA 0.582 5.111 4.527 0.004 0.000 0.316 7 F C 0.750 176.542 175.800 -0.013 0.000 1.076 7 F CA 0.161 58.139 58.000 -0.036 0.000 0.921 7 F CB 2.178 41.159 39.000 -0.031 0.000 1.209 7 F HN 0.872 nan 8.300 nan 0.000 0.462 8 G N 0.557 109.461 108.800 0.173 0.000 2.627 8 G HA2 0.310 4.273 3.960 0.004 0.000 0.214 8 G HA3 0.310 4.273 3.960 0.004 0.000 0.214 8 G C -0.175 174.761 174.900 0.061 0.000 1.331 8 G CA -0.543 44.621 45.100 0.107 0.000 0.891 8 G HN 1.217 nan 8.290 nan 0.000 0.539 9 G N -1.814 107.018 108.800 0.054 0.000 2.736 9 G HA2 0.687 4.650 3.960 0.004 0.000 0.229 9 G HA3 0.687 4.650 3.960 0.004 0.000 0.229 9 G C 1.350 176.270 174.900 0.033 0.000 1.380 9 G CA 1.092 46.214 45.100 0.037 0.000 1.040 9 G HN 2.018 nan 8.290 nan 0.000 0.568 10 S N -1.485 114.231 115.700 0.028 0.000 2.535 10 S HA 0.328 4.800 4.470 0.004 0.000 0.214 10 S C 1.191 175.808 174.600 0.029 0.000 0.980 10 S CA 0.373 58.587 58.200 0.024 0.000 0.907 10 S CB 0.164 63.375 63.200 0.018 0.000 0.790 10 S HN 0.834 nan 8.310 nan 0.000 0.510 11 G N 0.381 109.203 108.800 0.036 0.000 2.525 11 G HA2 0.574 4.537 3.960 0.004 0.000 0.287 11 G HA3 0.574 4.537 3.960 0.004 0.000 0.287 11 G C 0.558 175.490 174.900 0.053 0.000 1.350 11 G CA -0.186 44.938 45.100 0.041 0.000 1.039 11 G HN 1.223 nan 8.290 nan 0.000 0.513 12 G N -1.490 107.344 108.800 0.057 0.000 2.750 12 G HA2 0.081 4.043 3.960 0.004 0.000 0.228 12 G HA3 0.081 4.043 3.960 0.004 0.000 0.228 12 G C -0.031 174.917 174.900 0.079 0.000 1.367 12 G CA 0.058 45.203 45.100 0.076 0.000 0.871 12 G HN 1.401 nan 8.290 nan 0.000 0.560 13 S N 2.154 117.918 115.700 0.106 0.000 2.475 13 S HA 0.717 5.189 4.470 0.004 0.000 0.298 13 S C -1.682 173.003 174.600 0.143 0.000 1.119 13 S CA -0.517 57.748 58.200 0.109 0.000 1.085 13 S CB 1.808 65.074 63.200 0.111 0.000 1.028 13 S HN 0.843 nan 8.310 nan 0.000 0.489 14 P HA 0.303 nan 4.420 nan 0.000 0.269 14 P C -0.967 176.416 177.300 0.139 0.000 1.209 14 P CA -0.186 62.931 63.100 0.029 0.000 0.776 14 P CB 0.100 31.811 31.700 0.017 0.000 0.876 15 F N -1.199 118.786 119.950 0.058 0.000 2.643 15 F HA 0.688 5.218 4.527 0.004 0.000 0.314 15 F C -0.789 175.037 175.800 0.044 0.000 1.096 15 F CA -1.218 56.817 58.000 0.059 0.000 0.953 15 F CB 1.141 40.173 39.000 0.053 0.000 1.345 15 F HN 0.335 nan 8.300 nan 0.000 0.468 16 S N -0.268 115.590 115.700 0.264 0.000 2.503 16 S HA 0.571 5.044 4.470 0.004 0.000 0.301 16 S C 0.639 175.394 174.600 0.258 0.000 1.087 16 S CA -0.315 57.954 58.200 0.116 0.000 1.042 16 S CB 1.245 64.431 63.200 -0.022 0.000 1.043 16 S HN 1.290 nan 8.310 nan 0.000 0.489 17 G N 0.799 109.707 108.800 0.180 0.000 2.442 17 G HA2 -0.085 3.877 3.960 0.004 0.000 0.219 17 G HA3 -0.085 3.877 3.960 0.004 0.000 0.219 17 G C 0.447 175.409 174.900 0.103 0.000 1.141 17 G CA 0.441 45.637 45.100 0.160 0.000 0.763 17 G HN 0.656 nan 8.290 nan 0.000 0.554 18 L N 2.205 123.453 121.223 0.041 0.000 2.342 18 L HA 0.390 4.733 4.340 0.004 0.000 0.285 18 L C 1.415 178.364 176.870 0.132 0.000 1.095 18 L CA 0.340 55.201 54.840 0.035 0.000 0.843 18 L CB 1.128 43.127 42.059 -0.099 0.000 1.201 18 L HN 0.110 nan 8.230 nan 0.000 0.445 19 S N 1.182 117.029 115.700 0.246 0.000 2.545 19 S HA 0.268 4.741 4.470 0.004 0.000 0.232 19 S C 0.581 175.439 174.600 0.430 0.000 1.070 19 S CA 0.274 58.679 58.200 0.342 0.000 0.923 19 S CB -0.062 63.255 63.200 0.196 0.000 0.806 19 S HN 0.694 nan 8.310 nan 0.000 0.506 20 S N 0.169 116.058 115.700 0.314 0.000 2.564 20 S HA 0.794 5.267 4.470 0.004 0.000 0.274 20 S C -1.310 173.411 174.600 0.201 0.000 1.124 20 S CA -0.946 57.385 58.200 0.219 0.000 0.869 20 S CB 1.430 64.700 63.200 0.116 0.000 1.105 20 S HN 0.324 nan 8.310 nan 0.000 0.472 21 I N 1.222 121.871 120.570 0.131 0.000 2.656 21 I HA 0.765 4.938 4.170 0.004 0.000 0.292 21 I C -0.235 175.879 176.117 -0.006 0.000 1.144 21 I CA -0.711 60.613 61.300 0.040 0.000 1.038 21 I CB 2.079 40.049 38.000 -0.050 0.000 1.244 21 I HN 1.053 nan 8.210 nan 0.000 0.420 22 A N 4.985 127.854 122.820 0.082 0.000 2.532 22 A HA 0.964 5.286 4.320 0.004 0.000 0.290 22 A C -1.167 176.533 177.584 0.193 0.000 1.143 22 A CA -0.651 51.505 52.037 0.197 0.000 0.728 22 A CB 2.142 21.227 19.000 0.142 0.000 1.317 22 A HN 0.700 nan 8.150 nan 0.000 0.414 23 V N -1.968 118.057 119.914 0.186 0.000 3.078 23 V HA 0.788 4.910 4.120 0.004 0.000 0.311 23 V C -0.736 175.365 176.094 0.011 0.000 1.138 23 V CA -1.098 61.268 62.300 0.110 0.000 1.007 23 V CB 1.844 33.784 31.823 0.194 0.000 1.045 23 V HN 0.903 nan 8.190 nan 0.000 0.432 24 R N 2.034 122.554 120.500 0.035 0.000 2.346 24 R HA 0.791 5.133 4.340 0.004 0.000 0.311 24 R C -0.379 175.951 176.300 0.051 0.000 0.983 24 R CA -0.082 56.042 56.100 0.040 0.000 0.880 24 R CB 1.837 32.199 30.300 0.104 0.000 1.100 24 R HN 1.113 nan 8.270 nan 0.000 0.453 25 S N 0.349 116.064 115.700 0.026 0.000 2.564 25 S HA 0.788 5.260 4.470 0.004 0.000 0.274 25 S C -0.212 174.406 174.600 0.030 0.000 1.124 25 S CA -0.459 57.773 58.200 0.054 0.000 0.869 25 S CB 2.455 65.708 63.200 0.088 0.000 1.105 25 S HN 0.679 nan 8.310 nan 0.000 0.472 26 G N 0.883 109.689 108.800 0.011 0.000 3.193 26 G HA2 0.360 4.322 3.960 0.004 0.000 0.186 26 G HA3 0.360 4.322 3.960 0.004 0.000 0.186 26 G C 0.739 175.596 174.900 -0.072 0.000 1.536 26 G CA 0.245 45.323 45.100 -0.037 0.000 0.943 26 G HN 0.678 nan 8.290 nan 0.000 0.781 27 S N -0.157 115.422 115.700 -0.201 0.000 2.383 27 S HA 0.200 4.672 4.470 0.004 0.000 0.227 27 S C 0.373 174.881 174.600 -0.154 0.000 1.026 27 S CA 1.149 59.170 58.200 -0.298 0.000 0.981 27 S CB -0.262 62.576 63.200 -0.604 0.000 0.818 27 S HN 0.331 nan 8.310 nan 0.000 0.472 28 Y N -0.419 119.825 120.300 -0.093 0.000 2.753 28 Y HA 0.536 5.088 4.550 0.003 0.000 0.324 28 Y C 0.025 175.911 175.900 -0.023 0.000 1.147 28 Y CA -2.061 55.992 58.100 -0.079 0.000 1.173 28 Y CB 0.048 38.369 38.460 -0.232 0.000 1.361 28 Y HN -0.130 nan 8.280 nan 0.000 0.545 29 L N 1.849 123.199 121.223 0.212 0.000 2.342 29 L HA 0.159 4.502 4.340 0.004 0.000 0.285 29 L C -0.058 176.917 176.870 0.175 0.000 1.095 29 L CA 0.124 55.064 54.840 0.167 0.000 0.843 29 L CB 0.337 42.493 42.059 0.162 0.000 1.201 29 L HN 0.695 nan 8.230 nan 0.000 0.445 30 D N 2.239 122.745 120.400 0.176 0.000 2.178 30 D HA 0.062 4.704 4.640 0.004 0.000 0.202 30 D C 0.602 177.001 176.300 0.166 0.000 0.974 30 D CA 0.962 55.116 54.000 0.257 0.000 0.841 30 D CB 0.342 41.279 40.800 0.229 0.000 0.953 30 D HN 0.632 nan 8.370 nan 0.000 0.478 31 A N -0.443 122.428 122.820 0.085 0.000 2.605 31 A HA 0.593 4.916 4.320 0.004 0.000 0.294 31 A C -1.739 175.832 177.584 -0.022 0.000 1.062 31 A CA -0.665 51.342 52.037 -0.052 0.000 0.682 31 A CB 1.007 19.808 19.000 -0.331 0.000 1.278 31 A HN 0.092 nan 8.150 nan 0.000 0.410 32 I N 0.918 121.473 120.570 -0.025 0.000 2.530 32 I HA 0.704 4.876 4.170 0.004 0.000 0.297 32 I C -1.627 174.492 176.117 0.004 0.000 1.011 32 I CA -1.313 60.013 61.300 0.043 0.000 1.107 32 I CB 1.539 39.607 38.000 0.114 0.000 1.285 32 I HN 0.517 nan 8.210 nan 0.000 0.436 33 I N 8.340 128.932 120.570 0.036 0.000 2.411 33 I HA 0.350 4.522 4.170 0.004 0.000 0.284 33 I C -0.723 175.449 176.117 0.093 0.000 1.012 33 I CA -0.193 61.124 61.300 0.028 0.000 1.119 33 I CB 1.315 39.344 38.000 0.048 0.000 1.261 33 I HN 0.270 nan 8.210 nan 0.000 0.448 34 I N 5.784 126.431 120.570 0.129 0.000 2.355 34 I HA 0.259 4.432 4.170 0.004 0.000 0.288 34 I C -0.072 176.120 176.117 0.125 0.000 0.999 34 I CA -0.356 61.034 61.300 0.151 0.000 1.163 34 I CB 1.068 39.186 38.000 0.197 0.000 1.316 34 I HN 0.592 nan 8.210 nan 0.000 0.454 35 D N 5.567 126.039 120.400 0.120 0.000 2.701 35 D HA -0.201 4.442 4.640 0.004 0.000 0.235 35 D C 1.301 177.643 176.300 0.071 0.000 1.155 35 D CA 1.482 55.541 54.000 0.099 0.000 0.649 35 D CB -1.062 39.795 40.800 0.096 0.000 1.050 35 D HN 1.104 nan 8.370 nan 0.000 0.425 36 G N -2.443 106.396 108.800 0.065 0.000 2.205 36 G HA2 -0.329 3.634 3.960 0.004 0.000 0.261 36 G HA3 -0.329 3.634 3.960 0.004 0.000 0.261 36 G C 0.390 175.306 174.900 0.027 0.000 0.980 36 G CA 0.239 45.367 45.100 0.047 0.000 0.632 36 G HN 0.672 nan 8.290 nan 0.000 0.533 37 V N 1.347 121.265 119.914 0.007 0.000 2.406 37 V HA 0.493 4.615 4.120 0.004 0.000 0.272 37 V C 0.545 176.491 176.094 -0.246 0.000 1.043 37 V CA -0.653 61.593 62.300 -0.091 0.000 0.915 37 V CB 1.260 33.044 31.823 -0.065 0.000 0.988 37 V HN 0.454 nan 8.190 nan 0.000 0.466 38 H N 4.744 123.628 119.070 -0.310 0.000 2.646 38 H HA 0.362 4.921 4.556 0.004 0.000 0.325 38 H C -0.427 174.628 175.328 -0.456 0.000 1.075 38 H CA -0.005 55.888 56.048 -0.258 0.000 1.421 38 H CB 0.343 30.032 29.762 -0.121 0.000 1.461 38 H HN 0.696 nan 8.280 nan 0.000 0.525 39 H N 4.146 123.066 119.070 -0.249 0.000 2.970 39 H HA 0.434 4.992 4.556 0.004 0.000 0.315 39 H C 0.431 175.666 175.328 -0.155 0.000 0.992 39 H CA 0.085 56.078 56.048 -0.092 0.000 1.363 39 H CB 1.109 30.851 29.762 -0.033 0.000 1.532 39 H HN 1.058 nan 8.280 nan 0.000 0.514 40 G N 1.596 110.443 108.800 0.078 0.000 2.280 40 G HA2 0.091 4.053 3.960 0.004 0.000 0.277 40 G HA3 0.091 4.053 3.960 0.004 0.000 0.277 40 G C -0.176 174.840 174.900 0.194 0.000 1.288 40 G CA -0.426 44.722 45.100 0.079 0.000 1.075 40 G HN 0.756 nan 8.290 nan 0.000 0.480 41 G N -1.325 107.573 108.800 0.164 0.000 2.568 41 G HA2 0.635 4.597 3.960 0.004 0.000 0.293 41 G HA3 0.635 4.597 3.960 0.004 0.000 0.293 41 G C 1.171 176.203 174.900 0.220 0.000 1.347 41 G CA 1.143 46.321 45.100 0.130 0.000 1.039 41 G HN 1.916 nan 8.290 nan 0.000 0.523 42 S N -1.418 114.341 115.700 0.099 0.000 2.554 42 S HA 0.356 4.828 4.470 0.004 0.000 0.226 42 S C 1.113 175.761 174.600 0.079 0.000 0.980 42 S CA 0.236 58.478 58.200 0.070 0.000 0.939 42 S CB 0.194 63.391 63.200 -0.004 0.000 0.832 42 S HN 0.853 nan 8.310 nan 0.000 0.486 43 G N 0.594 109.460 108.800 0.110 0.000 2.535 43 G HA2 0.550 4.513 3.960 0.004 0.000 0.282 43 G HA3 0.550 4.513 3.960 0.004 0.000 0.282 43 G C 0.727 175.685 174.900 0.097 0.000 1.350 43 G CA -0.104 45.061 45.100 0.107 0.000 1.039 43 G HN 1.180 nan 8.290 nan 0.000 0.509 44 G N -0.641 108.197 108.800 0.064 0.000 2.601 44 G HA2 -0.201 3.762 3.960 0.004 0.000 0.261 44 G HA3 -0.201 3.762 3.960 0.004 0.000 0.261 44 G C -0.264 174.653 174.900 0.028 0.000 1.289 44 G CA 0.344 45.466 45.100 0.037 0.000 0.920 44 G HN 1.054 nan 8.290 nan 0.000 0.571 45 N N -1.279 117.429 118.700 0.013 0.000 2.238 45 N HA 0.547 5.290 4.740 0.004 0.000 0.302 45 N C -0.637 174.857 175.510 -0.027 0.000 1.072 45 N CA -0.819 52.229 53.050 -0.003 0.000 0.792 45 N CB 2.192 40.672 38.487 -0.012 0.000 1.425 45 N HN 0.677 nan 8.380 nan 0.000 0.478 46 L N 2.124 123.333 121.223 -0.022 0.000 2.360 46 L HA 0.358 4.700 4.340 0.004 0.000 0.276 46 L C 0.308 177.112 176.870 -0.110 0.000 1.121 46 L CA 0.108 54.927 54.840 -0.035 0.000 0.845 46 L CB 0.176 42.238 42.059 0.005 0.000 1.143 46 L HN 0.731 nan 8.230 nan 0.000 0.452 47 S N 6.340 121.909 115.700 -0.219 0.000 2.614 47 S HA 0.584 5.056 4.470 0.004 0.000 0.265 47 S C -2.299 172.223 174.600 -0.130 0.000 1.303 47 S CA -1.028 56.932 58.200 -0.400 0.000 1.000 47 S CB 0.268 62.908 63.200 -0.932 0.000 0.935 47 S HN 0.643 nan 8.310 nan 0.000 0.551 48 P HA 0.191 nan 4.420 nan 0.000 0.271 48 P C -0.527 176.883 177.300 0.184 0.000 1.233 48 P CA -0.253 62.886 63.100 0.065 0.000 0.789 48 P CB -0.020 31.740 31.700 0.100 0.000 0.951 49 T N 1.641 116.287 114.554 0.153 0.000 2.806 49 T HA 0.315 4.667 4.350 0.004 0.000 0.290 49 T C -0.389 174.420 174.700 0.183 0.000 0.966 49 T CA 0.070 62.272 62.100 0.170 0.000 1.060 49 T CB -0.185 68.734 68.868 0.084 0.000 0.927 49 T HN 0.188 nan 8.240 nan 0.000 0.485 50 F N 3.177 123.153 119.950 0.044 0.000 2.410 50 F HA 0.447 4.974 4.527 -0.001 0.000 0.349 50 F C 0.188 175.864 175.800 -0.207 0.000 1.117 50 F CA -0.411 57.552 58.000 -0.062 0.000 1.104 50 F CB 0.940 39.870 39.000 -0.117 0.000 1.122 50 F HN 0.386 nan 8.300 nan 0.000 0.483 51 T N 7.075 121.262 114.554 -0.611 0.000 2.792 51 T HA 0.400 4.752 4.350 0.004 0.000 0.280 51 T C -0.679 173.738 174.700 -0.471 0.000 0.990 51 T CA -0.278 61.612 62.100 -0.349 0.000 0.960 51 T CB 0.387 69.152 68.868 -0.172 0.000 0.939 51 T HN 0.237 nan 8.240 nan 0.000 0.439 52 F N 1.848 121.829 119.950 0.052 0.000 2.429 52 F HA 0.506 5.033 4.527 0.000 0.000 0.348 52 F C 1.424 177.254 175.800 0.049 0.000 1.109 52 F CA -0.141 57.927 58.000 0.114 0.000 1.232 52 F CB 0.530 39.644 39.000 0.190 0.000 1.157 52 F HN 0.642 nan 8.300 nan 0.000 0.564 53 G N 0.616 109.542 108.800 0.209 0.000 2.547 53 G HA2 0.320 4.282 3.960 0.004 0.000 0.291 53 G HA3 0.320 4.282 3.960 0.004 0.000 0.291 53 G C -0.531 174.480 174.900 0.185 0.000 1.211 53 G CA -0.724 44.459 45.100 0.140 0.000 0.950 53 G HN 0.646 nan 8.290 nan 0.000 0.504 54 S N -0.897 114.889 115.700 0.144 0.000 2.544 54 S HA 0.387 4.859 4.470 0.004 0.000 0.290 54 S C 1.594 176.274 174.600 0.134 0.000 1.276 54 S CA 1.164 59.454 58.200 0.149 0.000 1.075 54 S CB -0.184 63.089 63.200 0.123 0.000 0.849 54 S HN 2.268 nan 8.310 nan 0.000 0.494 55 G N 3.096 111.983 108.800 0.144 0.000 2.179 55 G HA2 -0.246 3.716 3.960 0.004 0.000 0.260 55 G HA3 -0.246 3.716 3.960 0.004 0.000 0.260 55 G C -0.100 174.893 174.900 0.156 0.000 0.977 55 G CA 0.443 45.629 45.100 0.144 0.000 0.641 55 G HN 0.816 nan 8.290 nan 0.000 0.533 56 E N 0.036 120.340 120.200 0.173 0.000 2.216 56 E HA 0.661 5.013 4.350 0.004 0.000 0.279 56 E C -0.139 176.586 176.600 0.208 0.000 0.997 56 E CA -1.124 55.366 56.400 0.151 0.000 0.817 56 E CB 0.603 30.489 29.700 0.309 0.000 1.096 56 E HN 0.618 nan 8.360 nan 0.000 0.393 57 Y N 0.897 121.282 120.300 0.140 0.000 2.638 57 Y HA 0.456 5.011 4.550 0.008 0.000 0.335 57 Y C -0.889 175.038 175.900 0.045 0.000 1.155 57 Y CA -1.356 56.709 58.100 -0.058 0.000 1.046 57 Y CB 0.388 38.786 38.460 -0.104 0.000 1.303 57 Y HN 0.294 nan 8.280 nan 0.000 0.460 58 I N 2.762 123.390 120.570 0.097 0.000 2.587 58 I HA 0.068 4.240 4.170 0.004 0.000 0.284 58 I C 0.717 176.947 176.117 0.188 0.000 1.134 58 I CA 0.566 61.867 61.300 0.001 0.000 1.410 58 I CB 1.095 38.899 38.000 -0.328 0.000 1.392 58 I HN 0.868 nan 8.210 nan 0.000 0.545 59 S N 3.930 119.735 115.700 0.176 0.000 2.505 59 S HA 0.154 4.626 4.470 0.004 0.000 0.216 59 S C 0.508 175.189 174.600 0.136 0.000 1.018 59 S CA -0.336 58.002 58.200 0.230 0.000 0.911 59 S CB 0.238 63.547 63.200 0.181 0.000 0.818 59 S HN 0.736 nan 8.310 nan 0.000 0.497 60 N N 0.351 119.112 118.700 0.101 0.000 2.371 60 N HA 0.459 5.201 4.740 0.004 0.000 0.280 60 N C -2.067 173.496 175.510 0.087 0.000 1.084 60 N CA -0.184 52.907 53.050 0.069 0.000 0.892 60 N CB 2.198 40.730 38.487 0.076 0.000 1.653 60 N HN 0.375 nan 8.380 nan 0.000 0.480 61 M N 2.003 121.626 119.600 0.038 0.000 2.378 61 M HA 0.409 4.891 4.480 0.004 0.000 0.289 61 M C -1.612 174.710 176.300 0.037 0.000 1.136 61 M CA -0.258 55.088 55.300 0.077 0.000 0.917 61 M CB 1.956 34.570 32.600 0.024 0.000 1.669 61 M HN 0.339 nan 8.290 nan 0.000 0.461 62 T N 5.646 120.239 114.554 0.064 0.000 2.792 62 T HA 0.651 5.004 4.350 0.004 0.000 0.280 62 T C -0.783 173.947 174.700 0.049 0.000 0.990 62 T CA -0.380 61.740 62.100 0.033 0.000 0.960 62 T CB 0.847 69.727 68.868 0.020 0.000 0.939 62 T HN 0.546 nan 8.240 nan 0.000 0.439 63 I N 3.260 123.850 120.570 0.033 0.000 2.436 63 I HA 0.430 4.602 4.170 0.004 0.000 0.289 63 I C 0.172 176.308 176.117 0.032 0.000 1.010 63 I CA -0.861 60.467 61.300 0.046 0.000 1.098 63 I CB 1.735 39.758 38.000 0.039 0.000 1.266 63 I HN 0.315 nan 8.210 nan 0.000 0.434 64 R N 4.394 124.919 120.500 0.040 0.000 2.312 64 R HA 0.668 5.010 4.340 0.004 0.000 0.311 64 R C -0.546 175.773 176.300 0.032 0.000 1.004 64 R CA -0.460 55.658 56.100 0.031 0.000 0.902 64 R CB 1.765 32.087 30.300 0.036 0.000 1.073 64 R HN 0.765 nan 8.270 nan 0.000 0.457 65 S N 0.178 115.884 115.700 0.010 0.000 2.596 65 S HA 0.820 5.293 4.470 0.004 0.000 0.270 65 S C -0.300 174.273 174.600 -0.045 0.000 1.155 65 S CA -0.405 57.789 58.200 -0.011 0.000 0.827 65 S CB 2.414 65.610 63.200 -0.006 0.000 1.130 65 S HN 0.685 nan 8.310 nan 0.000 0.467 66 G N 0.348 109.089 108.800 -0.098 0.000 3.400 66 G HA2 0.369 4.331 3.960 0.004 0.000 0.167 66 G HA3 0.369 4.331 3.960 0.004 0.000 0.167 66 G C -0.496 174.269 174.900 -0.224 0.000 1.196 66 G CA -0.097 44.918 45.100 -0.142 0.000 1.174 66 G HN 0.572 nan 8.290 nan 0.000 0.681 67 D N -0.271 119.893 120.400 -0.393 0.000 2.178 67 D HA 0.096 4.738 4.640 0.004 0.000 0.201 67 D C 0.154 176.049 176.300 -0.675 0.000 0.980 67 D CA 1.304 54.943 54.000 -0.602 0.000 0.842 67 D CB 0.039 40.288 40.800 -0.920 0.000 0.948 67 D HN 0.242 nan 8.370 nan 0.000 0.472 68 Y N -0.737 119.438 120.300 -0.208 0.000 2.773 68 Y HA 0.392 4.944 4.550 0.003 0.000 0.323 68 Y C 0.408 176.223 175.900 -0.142 0.000 1.183 68 Y CA -1.480 56.505 58.100 -0.193 0.000 1.144 68 Y CB 0.706 38.947 38.460 -0.365 0.000 1.340 68 Y HN -0.329 nan 8.280 nan 0.000 0.531 69 I N 1.775 122.416 120.570 0.119 0.000 2.352 69 I HA 0.100 4.273 4.170 0.004 0.000 0.290 69 I C -0.119 176.055 176.117 0.096 0.000 1.036 69 I CA -0.125 61.226 61.300 0.086 0.000 1.336 69 I CB 0.650 38.715 38.000 0.107 0.000 1.407 69 I HN 0.738 nan 8.210 nan 0.000 0.497 70 D N 3.957 124.411 120.400 0.089 0.000 2.213 70 D HA 0.005 4.647 4.640 0.004 0.000 0.205 70 D C 0.671 177.062 176.300 0.151 0.000 0.961 70 D CA 1.042 55.138 54.000 0.160 0.000 0.853 70 D CB 0.382 41.261 40.800 0.132 0.000 0.967 70 D HN 0.473 nan 8.370 nan 0.000 0.496 71 N N -0.204 118.565 118.700 0.116 0.000 2.504 71 N HA 0.324 5.066 4.740 0.004 0.000 0.268 71 N C -2.028 173.549 175.510 0.113 0.000 1.184 71 N CA -0.510 52.602 53.050 0.104 0.000 0.875 71 N CB 1.867 40.391 38.487 0.062 0.000 1.630 71 N HN -0.002 nan 8.380 nan 0.000 0.486 72 I N 1.254 121.907 120.570 0.139 0.000 2.769 72 I HA 0.574 4.746 4.170 0.004 0.000 0.298 72 I C -0.961 175.224 176.117 0.113 0.000 1.128 72 I CA -0.300 61.104 61.300 0.173 0.000 1.031 72 I CB 1.853 40.026 38.000 0.288 0.000 1.235 72 I HN 0.681 nan 8.210 nan 0.000 0.423 73 S N 5.740 121.502 115.700 0.104 0.000 2.556 73 S HA 0.823 5.296 4.470 0.004 0.000 0.271 73 S C -1.012 173.674 174.600 0.144 0.000 1.135 73 S CA -0.612 57.589 58.200 0.002 0.000 0.858 73 S CB 1.958 65.100 63.200 -0.097 0.000 1.114 73 S HN 0.720 nan 8.310 nan 0.000 0.468 74 F N -1.046 118.944 119.950 0.067 0.000 2.685 74 F HA 0.891 5.418 4.527 -0.000 0.000 0.315 74 F C -1.204 174.579 175.800 -0.028 0.000 1.126 74 F CA -1.051 56.955 58.000 0.010 0.000 0.950 74 F CB 0.845 39.846 39.000 0.002 0.000 1.360 74 F HN 0.676 nan 8.300 nan 0.000 0.469 75 E N 0.358 120.776 120.200 0.364 0.000 2.288 75 E HA 0.539 4.892 4.350 0.004 0.000 0.268 75 E C -1.095 175.666 176.600 0.268 0.000 0.885 75 E CA -1.180 55.356 56.400 0.227 0.000 0.767 75 E CB 2.572 32.345 29.700 0.122 0.000 1.220 75 E HN 0.823 nan 8.360 nan 0.000 0.427 76 T N -1.473 113.214 114.554 0.222 0.000 2.948 76 T HA 0.157 4.509 4.350 0.004 0.000 0.285 76 T C 0.983 175.698 174.700 0.025 0.000 1.019 76 T CA -0.832 61.367 62.100 0.165 0.000 1.013 76 T CB 0.842 69.890 68.868 0.301 0.000 1.117 76 T HN 0.541 nan 8.240 nan 0.000 0.533 77 N N 0.642 119.234 118.700 -0.181 0.000 2.520 77 N HA -0.077 4.666 4.740 0.004 0.000 0.185 77 N C 1.135 176.578 175.510 -0.110 0.000 1.068 77 N CA 0.833 53.736 53.050 -0.245 0.000 0.911 77 N CB -0.573 37.506 38.487 -0.680 0.000 0.961 77 N HN 0.709 nan 8.380 nan 0.000 0.446 78 M N -0.790 118.789 119.600 -0.034 0.000 2.383 78 M HA 0.262 4.744 4.480 0.004 0.000 0.247 78 M C 0.709 177.042 176.300 0.055 0.000 1.117 78 M CA 0.260 55.571 55.300 0.020 0.000 0.995 78 M CB 0.485 33.115 32.600 0.050 0.000 1.480 78 M HN 0.269 nan 8.290 nan 0.000 0.485 79 G N 1.653 110.491 108.800 0.063 0.000 2.136 79 G HA2 -0.222 3.740 3.960 0.004 0.000 0.242 79 G HA3 -0.222 3.740 3.960 0.004 0.000 0.242 79 G C 0.008 174.968 174.900 0.099 0.000 0.989 79 G CA -0.168 44.973 45.100 0.067 0.000 0.682 79 G HN 0.436 nan 8.290 nan 0.000 0.522 80 R N -0.369 120.230 120.500 0.165 0.000 2.528 80 R HA 0.740 5.082 4.340 0.004 0.000 0.271 80 R C 0.514 176.932 176.300 0.196 0.000 1.056 80 R CA -0.405 55.839 56.100 0.239 0.000 1.117 80 R CB 0.888 31.440 30.300 0.420 0.000 1.085 80 R HN 0.276 nan 8.270 nan 0.000 0.530 81 R N 0.627 121.217 120.500 0.150 0.000 2.837 81 R HA 0.440 4.782 4.340 0.004 0.000 0.271 81 R C -1.377 174.806 176.300 -0.195 0.000 0.993 81 R CA -0.826 55.238 56.100 -0.059 0.000 0.931 81 R CB 1.924 32.183 30.300 -0.069 0.000 1.206 81 R HN 0.409 nan 8.270 nan 0.000 0.474 82 F N 0.365 119.822 119.950 -0.822 0.000 2.547 82 F HA 0.543 5.071 4.527 0.002 0.000 0.316 82 F C 0.269 175.683 175.800 -0.642 0.000 1.121 82 F CA 0.517 58.017 58.000 -0.834 0.000 0.911 82 F CB 1.785 39.708 39.000 -1.795 0.000 1.179 82 F HN 0.799 nan 8.300 nan 0.000 0.443 83 G N 4.713 112.824 108.800 -1.148 0.000 2.693 83 G HA2 -0.148 3.815 3.960 0.004 0.000 0.226 83 G HA3 -0.148 3.815 3.960 0.004 0.000 0.226 83 G C -2.968 171.473 174.900 -0.766 0.000 1.354 83 G CA -0.853 43.452 45.100 -1.325 0.000 0.873 83 G HN 0.633 nan 8.290 nan 0.000 0.562 84 P HA 0.564 nan 4.420 nan 0.000 0.271 84 P C -0.961 175.873 177.300 -0.776 0.000 1.218 84 P CA 0.076 62.871 63.100 -0.508 0.000 0.780 84 P CB 0.282 31.826 31.700 -0.259 0.000 0.901 85 Y N 0.716 120.911 120.300 -0.175 0.000 2.442 85 Y HA 0.644 5.197 4.550 0.005 0.000 0.344 85 Y C 0.941 176.819 175.900 -0.037 0.000 0.976 85 Y CA 0.031 58.053 58.100 -0.130 0.000 1.040 85 Y CB 2.155 40.515 38.460 -0.167 0.000 1.228 85 Y HN 0.799 nan 8.280 nan 0.000 0.451 86 G N 0.610 109.492 108.800 0.138 0.000 2.306 86 G HA2 0.360 4.322 3.960 0.004 0.000 0.262 86 G HA3 0.360 4.322 3.960 0.004 0.000 0.262 86 G C -0.452 174.481 174.900 0.055 0.000 1.263 86 G CA -0.416 44.746 45.100 0.104 0.000 1.088 86 G HN 1.026 nan 8.290 nan 0.000 0.489 87 G N -1.558 107.280 108.800 0.063 0.000 2.753 87 G HA2 0.687 4.649 3.960 0.004 0.000 0.285 87 G HA3 0.687 4.649 3.960 0.004 0.000 0.285 87 G C 1.075 176.002 174.900 0.045 0.000 1.344 87 G CA 1.103 46.224 45.100 0.035 0.000 1.050 87 G HN 1.924 nan 8.290 nan 0.000 0.532 88 S N -1.266 114.454 115.700 0.033 0.000 2.557 88 S HA 0.358 4.830 4.470 0.004 0.000 0.223 88 S C 1.132 175.755 174.600 0.039 0.000 0.969 88 S CA 0.253 58.468 58.200 0.026 0.000 0.927 88 S CB 0.152 63.357 63.200 0.008 0.000 0.806 88 S HN 0.868 nan 8.310 nan 0.000 0.489 89 G N 0.639 109.482 108.800 0.071 0.000 2.588 89 G HA2 0.530 4.493 3.960 0.004 0.000 0.278 89 G HA3 0.530 4.493 3.960 0.004 0.000 0.278 89 G C 0.738 175.671 174.900 0.056 0.000 1.307 89 G CA -0.061 45.086 45.100 0.080 0.000 1.016 89 G HN 1.209 nan 8.290 nan 0.000 0.503 90 G N -1.242 107.579 108.800 0.034 0.000 2.601 90 G HA2 0.053 4.015 3.960 0.004 0.000 0.261 90 G HA3 0.053 4.015 3.960 0.004 0.000 0.261 90 G C 0.066 174.968 174.900 0.003 0.000 1.289 90 G CA 0.301 45.403 45.100 0.003 0.000 0.920 90 G HN 1.534 nan 8.290 nan 0.000 0.571 91 S N -0.625 115.073 115.700 -0.003 0.000 2.568 91 S HA 0.800 5.273 4.470 0.004 0.000 0.293 91 S C 0.395 174.996 174.600 0.001 0.000 1.089 91 S CA 0.252 58.451 58.200 -0.002 0.000 0.945 91 S CB 1.836 65.031 63.200 -0.008 0.000 1.077 91 S HN 1.881 nan 8.310 nan 0.000 0.485 92 A N 2.390 125.210 122.820 0.001 0.000 2.331 92 A HA 0.707 5.029 4.320 0.004 0.000 0.283 92 A C -0.369 177.214 177.584 -0.001 0.000 1.142 92 A CA -0.536 51.503 52.037 0.003 0.000 0.812 92 A CB -0.045 18.956 19.000 0.002 0.000 1.074 92 A HN 0.815 nan 8.150 nan 0.000 0.497 93 N N 0.005 118.703 118.700 -0.002 0.000 2.258 93 N HA 0.602 5.344 4.740 0.004 0.000 0.299 93 N C -1.272 174.230 175.510 -0.013 0.000 1.047 93 N CA -0.365 52.680 53.050 -0.008 0.000 0.814 93 N CB 2.242 40.721 38.487 -0.012 0.000 1.413 93 N HN 0.502 nan 8.380 nan 0.000 0.478 94 T N 1.662 116.205 114.554 -0.017 0.000 2.792 94 T HA 0.421 4.774 4.350 0.004 0.000 0.280 94 T C -0.338 174.332 174.700 -0.049 0.000 0.990 94 T CA -0.557 61.529 62.100 -0.023 0.000 0.960 94 T CB 0.495 69.358 68.868 -0.008 0.000 0.939 94 T HN 0.153 nan 8.240 nan 0.000 0.439 95 L N 2.931 124.098 121.223 -0.095 0.000 2.290 95 L HA 0.522 4.864 4.340 0.004 0.000 0.284 95 L C 0.333 177.156 176.870 -0.080 0.000 1.078 95 L CA -0.389 54.354 54.840 -0.162 0.000 0.815 95 L CB 0.963 42.791 42.059 -0.386 0.000 1.162 95 L HN 0.577 nan 8.230 nan 0.000 0.435 96 S N 2.240 117.922 115.700 -0.031 0.000 2.513 96 S HA 0.303 4.776 4.470 0.004 0.000 0.299 96 S C -0.012 174.628 174.600 0.066 0.000 1.087 96 S CA -0.614 57.601 58.200 0.024 0.000 1.012 96 S CB 1.455 64.674 63.200 0.031 0.000 1.044 96 S HN 0.723 nan 8.310 nan 0.000 0.485 97 N N 1.134 119.901 118.700 0.112 0.000 2.708 97 N HA -0.166 4.576 4.740 0.004 0.000 0.255 97 N C -0.506 175.168 175.510 0.274 0.000 1.046 97 N CA 0.909 54.081 53.050 0.203 0.000 0.715 97 N CB -1.485 37.109 38.487 0.178 0.000 0.895 97 N HN 0.623 nan 8.380 nan 0.000 0.545 98 V N -2.146 117.900 119.914 0.219 0.000 3.164 98 V HA 0.784 4.906 4.120 0.004 0.000 0.313 98 V C 0.120 176.319 176.094 0.174 0.000 1.188 98 V CA -0.849 61.508 62.300 0.096 0.000 1.058 98 V CB 2.144 33.961 31.823 -0.009 0.000 1.110 98 V HN 0.332 nan 8.190 nan 0.000 0.453 99 K N 1.137 121.501 120.400 -0.060 0.000 2.604 99 K HA 0.620 4.943 4.320 0.004 0.000 0.247 99 K C -1.490 175.043 176.600 -0.112 0.000 0.956 99 K CA -0.559 55.617 56.287 -0.187 0.000 0.896 99 K CB 1.829 33.998 32.500 -0.551 0.000 1.131 99 K HN 0.710 nan 8.250 nan 0.000 0.440 100 V N 6.291 126.179 119.914 -0.043 0.000 2.585 100 V HA -0.006 4.117 4.120 0.004 0.000 0.296 100 V C 1.262 177.296 176.094 -0.100 0.000 1.035 100 V CA -0.088 62.180 62.300 -0.053 0.000 1.084 100 V CB 0.811 32.562 31.823 -0.121 0.000 0.953 100 V HN 0.810 nan 8.190 nan 0.000 0.483 101 I N 2.499 123.049 120.570 -0.032 0.000 2.947 101 I HA 0.188 4.361 4.170 0.004 0.000 0.263 101 I C 0.685 176.776 176.117 -0.042 0.000 1.130 101 I CA 0.899 62.164 61.300 -0.059 0.000 1.448 101 I CB -0.085 37.897 38.000 -0.031 0.000 1.222 101 I HN 0.688 nan 8.210 nan 0.000 0.453 102 Q N 0.132 119.954 119.800 0.037 0.000 2.418 102 Q HA 0.568 4.911 4.340 0.004 0.000 0.282 102 Q C -1.606 174.460 176.000 0.111 0.000 1.044 102 Q CA -0.242 55.576 55.803 0.025 0.000 0.813 102 Q CB 2.530 31.221 28.738 -0.078 0.000 1.428 102 Q HN 0.178 nan 8.270 nan 0.000 0.402 103 I N 3.378 123.989 120.570 0.069 0.000 2.420 103 I HA 0.472 4.644 4.170 0.004 0.000 0.282 103 I C -0.559 175.598 176.117 0.067 0.000 1.019 103 I CA -0.759 60.593 61.300 0.087 0.000 1.130 103 I CB 1.316 39.348 38.000 0.053 0.000 1.262 103 I HN 0.479 nan 8.210 nan 0.000 0.454 104 N N 3.570 122.336 118.700 0.110 0.000 2.671 104 N HA 0.870 5.612 4.740 0.004 0.000 0.303 104 N C 0.100 175.628 175.510 0.030 0.000 1.277 104 N CA -0.502 52.576 53.050 0.045 0.000 0.933 104 N CB 1.964 40.518 38.487 0.112 0.000 1.190 104 N HN 0.738 nan 8.380 nan 0.000 0.600 105 G N -1.417 107.376 108.800 -0.011 0.000 2.356 105 G HA2 0.422 4.384 3.960 0.004 0.000 0.281 105 G HA3 0.422 4.384 3.960 0.004 0.000 0.281 105 G C -1.780 173.112 174.900 -0.012 0.000 1.246 105 G CA -0.365 44.736 45.100 0.003 0.000 0.889 105 G HN 0.440 nan 8.290 nan 0.000 0.486 106 S N -0.995 114.713 115.700 0.013 0.000 2.540 106 S HA 0.900 5.372 4.470 0.004 0.000 0.275 106 S C -0.360 174.271 174.600 0.051 0.000 1.123 106 S CA 0.165 58.380 58.200 0.026 0.000 0.907 106 S CB 1.642 64.865 63.200 0.040 0.000 1.081 106 S HN 1.888 nan 8.310 nan 0.000 0.476 107 A N 1.212 124.065 122.820 0.056 0.000 2.572 107 A HA 0.964 5.286 4.320 0.004 0.000 0.295 107 A C 0.153 177.768 177.584 0.052 0.000 1.072 107 A CA -0.248 51.831 52.037 0.070 0.000 0.691 107 A CB 1.413 20.470 19.000 0.095 0.000 1.291 107 A HN 0.968 nan 8.150 nan 0.000 0.404 108 G N -0.571 108.239 108.800 0.016 0.000 3.190 108 G HA2 0.408 4.370 3.960 0.004 0.000 0.191 108 G HA3 0.408 4.370 3.960 0.004 0.000 0.191 108 G C -0.108 174.734 174.900 -0.096 0.000 1.523 108 G CA 0.547 45.628 45.100 -0.032 0.000 0.842 108 G HN 0.469 nan 8.290 nan 0.000 0.782 109 D N -0.406 119.838 120.400 -0.260 0.000 2.224 109 D HA 0.116 4.758 4.640 0.004 0.000 0.205 109 D C 0.023 176.020 176.300 -0.505 0.000 0.965 109 D CA 1.133 54.859 54.000 -0.457 0.000 0.852 109 D CB 0.169 40.499 40.800 -0.784 0.000 0.947 109 D HN 0.208 nan 8.370 nan 0.000 0.494 110 Y N -0.772 119.459 120.300 -0.114 0.000 2.693 110 Y HA 0.404 4.957 4.550 0.004 0.000 0.331 110 Y C -0.184 175.681 175.900 -0.058 0.000 1.092 110 Y CA -1.536 56.486 58.100 -0.131 0.000 1.131 110 Y CB 0.389 38.621 38.460 -0.381 0.000 1.318 110 Y HN -0.335 nan 8.280 nan 0.000 0.510 111 L N 2.010 123.341 121.223 0.180 0.000 2.385 111 L HA 0.300 4.642 4.340 0.004 0.000 0.285 111 L C 0.053 177.024 176.870 0.169 0.000 1.125 111 L CA 0.121 55.044 54.840 0.138 0.000 0.890 111 L CB -0.536 41.599 42.059 0.127 0.000 1.251 111 L HN 0.603 nan 8.230 nan 0.000 0.445 112 D N 1.067 121.574 120.400 0.179 0.000 2.117 112 D HA -0.056 4.586 4.640 0.004 0.000 0.197 112 D C 0.294 176.684 176.300 0.151 0.000 0.987 112 D CA 1.687 55.838 54.000 0.252 0.000 0.829 112 D CB 0.193 41.120 40.800 0.211 0.000 0.961 112 D HN 0.637 nan 8.370 nan 0.000 0.460 113 S N -1.286 114.475 115.700 0.101 0.000 2.565 113 S HA 0.567 5.039 4.470 0.004 0.000 0.269 113 S C -1.479 173.153 174.600 0.055 0.000 1.153 113 S CA -1.125 57.113 58.200 0.064 0.000 0.835 113 S CB 1.248 64.475 63.200 0.044 0.000 1.122 113 S HN 0.029 nan 8.310 nan 0.000 0.462 114 L N 1.487 122.737 121.223 0.045 0.000 2.365 114 L HA 0.635 4.977 4.340 0.004 0.000 0.273 114 L C -1.263 175.626 176.870 0.031 0.000 1.000 114 L CA -0.620 54.247 54.840 0.044 0.000 0.819 114 L CB 1.998 44.088 42.059 0.053 0.000 1.284 114 L HN 0.753 nan 8.230 nan 0.000 0.418 115 D N 3.666 124.093 120.400 0.045 0.000 2.461 115 D HA 0.332 4.974 4.640 0.004 0.000 0.240 115 D C -0.797 175.537 176.300 0.056 0.000 1.094 115 D CA -0.346 53.666 54.000 0.020 0.000 0.868 115 D CB 1.114 41.950 40.800 0.060 0.000 1.062 115 D HN 0.095 nan 8.370 nan 0.000 0.530 116 I N 4.095 124.668 120.570 0.006 0.000 2.315 116 I HA 0.207 4.379 4.170 0.004 0.000 0.291 116 I C -0.253 175.922 176.117 0.097 0.000 1.006 116 I CA -0.628 60.727 61.300 0.092 0.000 1.265 116 I CB 0.168 38.185 38.000 0.029 0.000 1.387 116 I HN 0.240 nan 8.210 nan 0.000 0.475 117 Y N 7.634 128.010 120.300 0.126 0.000 2.328 117 Y HA 0.502 5.053 4.550 0.003 0.000 0.337 117 Y C -0.017 175.957 175.900 0.124 0.000 1.008 117 Y CA -0.328 57.816 58.100 0.074 0.000 1.129 117 Y CB 1.094 39.548 38.460 -0.010 0.000 1.185 117 Y HN 0.509 nan 8.280 nan 0.000 0.476 118 Y N -1.316 118.968 120.300 -0.027 0.000 2.656 118 Y HA 0.581 5.133 4.550 0.003 0.000 0.334 118 Y C -1.407 174.382 175.900 -0.185 0.000 1.179 118 Y CA -1.959 56.071 58.100 -0.117 0.000 1.050 118 Y CB 0.985 39.366 38.460 -0.132 0.000 1.308 118 Y HN 0.453 nan 8.280 nan 0.000 0.456 119 E N 1.415 121.499 120.200 -0.195 0.000 2.200 119 E HA 0.282 4.634 4.350 0.004 0.000 0.283 119 E C -1.267 175.081 176.600 -0.421 0.000 1.015 119 E CA -0.981 55.171 56.400 -0.414 0.000 0.819 119 E CB 1.545 30.910 29.700 -0.558 0.000 1.081 119 E HN 0.498 nan 8.360 nan 0.000 0.397 120 Q N 3.253 122.834 119.800 -0.366 0.000 2.340 120 Q HA 0.192 4.534 4.340 0.004 0.000 0.259 120 Q C -1.723 174.120 176.000 -0.262 0.000 0.964 120 Q CA -0.216 55.483 55.803 -0.172 0.000 0.900 120 Q CB 0.314 29.035 28.738 -0.028 0.000 1.228 120 Q HN 0.370 nan 8.270 nan 0.000 0.449 121 Y N 0.000 120.329 120.300 0.048 0.000 2.660 121 Y HA 0.000 4.557 4.550 0.011 0.000 0.201 121 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 121 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758