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 3ffl_1_A DATA FIRST_RESID 21 DATA SEQUENCE MNVIDHVRDM AAAGLHSNVR LLSSLLLTLS NNNPELFSPP QKYQLLVYHA DATA SEQUENCE DSLFHDKEYR NAVSKYTMAL QQKKALXXXX XXXXXXXXXX XXXXXXCLPS DATA SEQUENCE EIEVKYKLAE CYTVLKQDKD AIAILDGIPS RQRTPKINML LANLYK 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.281 176.300 -0.032 0.000 1.140 21 M CA 0.000 55.255 55.300 -0.074 0.000 0.988 21 M CB 0.000 32.470 32.600 -0.216 0.000 1.302 22 N N -1.300 117.351 118.700 -0.082 0.000 2.591 22 N HA 0.522 5.261 4.740 -0.002 0.000 0.263 22 N C -0.175 175.383 175.510 0.080 0.000 1.308 22 N CA -0.539 52.525 53.050 0.024 0.000 0.837 22 N CB 1.950 40.447 38.487 0.017 0.000 1.548 22 N HN 0.336 nan 8.380 nan 0.000 0.493 23 V N 1.546 121.554 119.914 0.156 0.000 2.287 23 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 23 V C 2.039 178.187 176.094 0.091 0.000 1.053 23 V CA 1.782 64.190 62.300 0.181 0.000 1.027 23 V CB -0.821 31.118 31.823 0.194 0.000 0.646 23 V HN 0.659 nan 8.190 nan 0.000 0.447 24 I N 0.024 120.595 120.570 0.001 0.000 2.353 24 I HA -0.163 4.005 4.170 -0.002 0.000 0.248 24 I C 2.320 178.420 176.117 -0.029 0.000 1.119 24 I CA 1.280 62.556 61.300 -0.041 0.000 1.417 24 I CB -0.685 37.250 38.000 -0.108 0.000 1.078 24 I HN 0.312 nan 8.210 nan 0.000 0.421 25 D N 0.527 120.890 120.400 -0.061 0.000 2.116 25 D HA -0.223 4.416 4.640 -0.002 0.000 0.193 25 D C 2.097 178.290 176.300 -0.178 0.000 0.998 25 D CA 1.501 55.420 54.000 -0.136 0.000 0.836 25 D CB -0.525 40.154 40.800 -0.202 0.000 0.951 25 D HN 0.408 nan 8.370 nan 0.000 0.449 26 H N 0.134 119.166 119.070 -0.064 0.000 2.387 26 H HA -0.037 4.517 4.556 -0.002 0.000 0.299 26 H C 2.377 177.630 175.328 -0.125 0.000 1.090 26 H CA 0.557 56.559 56.048 -0.077 0.000 1.332 26 H CB -0.173 29.563 29.762 -0.044 0.000 1.386 26 H HN 0.039 nan 8.280 nan 0.000 0.516 27 V N 1.729 121.624 119.914 -0.031 0.000 2.427 27 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 27 V C 2.803 178.655 176.094 -0.405 0.000 1.051 27 V CA 1.654 63.861 62.300 -0.154 0.000 1.048 27 V CB -0.413 31.352 31.823 -0.097 0.000 0.666 27 V HN 0.353 nan 8.190 nan 0.000 0.456 28 R N 0.613 120.807 120.500 -0.511 0.000 2.075 28 R HA -0.174 4.164 4.340 -0.002 0.000 0.232 28 R C 1.792 177.876 176.300 -0.359 0.000 1.126 28 R CA 2.167 57.854 56.100 -0.688 0.000 0.963 28 R CB -0.836 29.204 30.300 -0.434 0.000 0.858 28 R HN 0.448 nan 8.270 nan 0.000 0.435 29 D N 1.023 121.293 120.400 -0.218 0.000 2.088 29 D HA -0.180 4.459 4.640 -0.002 0.000 0.191 29 D C 2.147 178.361 176.300 -0.144 0.000 0.992 29 D CA 1.936 55.853 54.000 -0.139 0.000 0.831 29 D CB -0.401 40.357 40.800 -0.070 0.000 0.973 29 D HN 0.263 nan 8.370 nan 0.000 0.447 30 M N 0.583 120.106 119.600 -0.129 0.000 2.108 30 M HA -0.233 4.245 4.480 -0.002 0.000 0.257 30 M C 2.307 178.479 176.300 -0.213 0.000 1.071 30 M CA 1.634 56.850 55.300 -0.140 0.000 1.093 30 M CB -0.332 32.202 32.600 -0.110 0.000 1.345 30 M HN 0.001 nan 8.290 nan 0.000 0.403 31 A N 0.559 123.223 122.820 -0.261 0.000 1.865 31 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 31 A C 2.421 179.854 177.584 -0.252 0.000 1.191 31 A CA 2.277 54.143 52.037 -0.284 0.000 0.623 31 A CB -1.139 17.648 19.000 -0.355 0.000 0.826 31 A HN 0.518 nan 8.150 nan 0.000 0.444 32 A N -0.074 122.625 122.820 -0.201 0.000 1.859 32 A HA 0.049 4.367 4.320 -0.002 0.000 0.217 32 A C 2.466 179.962 177.584 -0.146 0.000 1.198 32 A CA 2.618 54.569 52.037 -0.143 0.000 0.629 32 A CB -1.272 17.660 19.000 -0.112 0.000 0.830 32 A HN 1.336 nan 8.150 nan 0.000 0.446 33 A N -1.760 120.972 122.820 -0.147 0.000 2.259 33 A HA 0.338 4.657 4.320 -0.002 0.000 0.212 33 A C 1.905 179.379 177.584 -0.184 0.000 1.178 33 A CA 1.435 53.395 52.037 -0.129 0.000 0.734 33 A CB -1.333 17.607 19.000 -0.100 0.000 0.774 33 A HN 2.190 nan 8.150 nan 0.000 0.481 34 G N -1.620 106.985 108.800 -0.325 0.000 2.176 34 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.252 34 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.252 34 G C 0.023 174.537 174.900 -0.644 0.000 1.024 34 G CA 0.170 44.889 45.100 -0.635 0.000 0.755 34 G HN 0.353 nan 8.290 nan 0.000 0.507 35 L N 2.325 123.309 121.223 -0.397 0.000 2.533 35 L HA 0.245 4.583 4.340 -0.002 0.000 0.239 35 L C 1.952 178.704 176.870 -0.196 0.000 1.376 35 L CA 0.068 54.780 54.840 -0.213 0.000 1.240 35 L CB -1.657 40.329 42.059 -0.121 0.000 1.487 35 L HN 0.373 nan 8.230 nan 0.000 0.419 36 H N 0.026 119.083 119.070 -0.022 0.000 2.290 36 H HA -0.164 4.391 4.556 -0.002 0.000 0.298 36 H C 1.980 177.315 175.328 0.011 0.000 1.087 36 H CA 1.622 57.667 56.048 -0.005 0.000 1.291 36 H CB -0.264 29.533 29.762 0.057 0.000 1.369 36 H HN 0.512 nan 8.280 nan 0.000 0.492 37 S N 2.014 117.809 115.700 0.159 0.000 2.393 37 S HA -0.284 4.185 4.470 -0.002 0.000 0.235 37 S C 1.919 176.546 174.600 0.044 0.000 1.061 37 S CA 1.913 60.161 58.200 0.081 0.000 1.129 37 S CB -0.617 62.621 63.200 0.063 0.000 1.011 37 S HN 0.421 nan 8.310 nan 0.000 0.436 38 N N 1.536 120.248 118.700 0.019 0.000 2.069 38 N HA -0.028 4.711 4.740 -0.002 0.000 0.191 38 N C 1.781 177.297 175.510 0.010 0.000 1.031 38 N CA 1.302 54.355 53.050 0.004 0.000 0.852 38 N CB -1.132 37.342 38.487 -0.021 0.000 1.018 38 N HN 0.334 nan 8.380 nan 0.000 0.423 39 V N 1.238 121.150 119.914 -0.003 0.000 2.324 39 V HA -0.266 3.853 4.120 -0.002 0.000 0.250 39 V C 2.470 178.603 176.094 0.066 0.000 1.060 39 V CA 1.793 64.098 62.300 0.008 0.000 1.042 39 V CB -0.501 31.309 31.823 -0.021 0.000 0.650 39 V HN 0.330 nan 8.190 nan 0.000 0.450 40 R N -0.041 120.495 120.500 0.060 0.000 2.088 40 R HA -0.158 4.180 4.340 -0.002 0.000 0.232 40 R C 2.337 178.717 176.300 0.133 0.000 1.136 40 R CA 1.975 58.118 56.100 0.071 0.000 0.926 40 R CB -0.408 29.898 30.300 0.010 0.000 0.837 40 R HN 0.447 nan 8.270 nan 0.000 0.429 41 L N 0.757 122.028 121.223 0.080 0.000 2.127 41 L HA -0.191 4.147 4.340 -0.002 0.000 0.211 41 L C 2.505 179.417 176.870 0.070 0.000 1.089 41 L CA 0.608 55.491 54.840 0.071 0.000 0.757 41 L CB -0.470 41.614 42.059 0.042 0.000 0.899 41 L HN 0.325 nan 8.230 nan 0.000 0.434 42 L N -0.233 121.029 121.223 0.065 0.000 2.049 42 L HA -0.129 4.210 4.340 -0.002 0.000 0.203 42 L C 2.810 179.725 176.870 0.075 0.000 1.074 42 L CA 2.101 56.976 54.840 0.057 0.000 0.749 42 L CB -0.695 41.388 42.059 0.039 0.000 0.907 42 L HN 0.305 nan 8.230 nan 0.000 0.439 43 S N -1.631 114.133 115.700 0.106 0.000 2.370 43 S HA -0.254 4.215 4.470 -0.002 0.000 0.226 43 S C 2.189 176.802 174.600 0.022 0.000 1.033 43 S CA 1.532 59.797 58.200 0.108 0.000 1.011 43 S CB -1.284 62.046 63.200 0.217 0.000 0.852 43 S HN 0.578 nan 8.310 nan 0.000 0.457 44 S N 1.666 117.401 115.700 0.059 0.000 2.353 44 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 44 S C 1.854 176.433 174.600 -0.035 0.000 1.035 44 S CA 1.402 59.560 58.200 -0.071 0.000 1.025 44 S CB -0.761 62.493 63.200 0.091 0.000 0.902 44 S HN 0.484 nan 8.310 nan 0.000 0.440 45 L N 1.566 122.801 121.223 0.021 0.000 2.042 45 L HA 0.021 4.359 4.340 -0.002 0.000 0.210 45 L C 2.245 179.144 176.870 0.047 0.000 1.076 45 L CA 1.696 56.553 54.840 0.028 0.000 0.749 45 L CB -0.662 41.419 42.059 0.036 0.000 0.893 45 L HN 0.424 nan 8.230 nan 0.000 0.432 46 L N -1.273 119.997 121.223 0.078 0.000 2.012 46 L HA -0.274 4.065 4.340 -0.002 0.000 0.210 46 L C 2.548 179.515 176.870 0.161 0.000 1.073 46 L CA 1.497 56.438 54.840 0.167 0.000 0.748 46 L CB -0.597 41.569 42.059 0.179 0.000 0.891 46 L HN 0.330 nan 8.230 nan 0.000 0.431 47 L N -0.915 120.336 121.223 0.047 0.000 2.017 47 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 47 L C 2.646 179.523 176.870 0.011 0.000 1.073 47 L CA 1.685 56.528 54.840 0.005 0.000 0.745 47 L CB -0.942 41.035 42.059 -0.137 0.000 0.894 47 L HN 0.298 nan 8.230 nan 0.000 0.432 48 T N 0.223 114.773 114.554 -0.007 0.000 2.684 48 T HA -0.233 4.115 4.350 -0.002 0.000 0.267 48 T C 1.833 176.536 174.700 0.005 0.000 1.036 48 T CA 1.428 63.525 62.100 -0.005 0.000 1.148 48 T CB -0.322 68.543 68.868 -0.005 0.000 0.863 48 T HN 0.096 nan 8.240 nan 0.000 0.436 49 L N 0.876 122.109 121.223 0.018 0.000 2.131 49 L HA 0.032 4.370 4.340 -0.002 0.000 0.210 49 L C 2.631 179.482 176.870 -0.032 0.000 1.092 49 L CA 1.433 56.269 54.840 -0.007 0.000 0.759 49 L CB -0.795 41.264 42.059 0.000 0.000 0.903 49 L HN 0.172 nan 8.230 nan 0.000 0.435 50 S N -0.542 115.171 115.700 0.022 0.000 2.368 50 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 50 S C 1.703 176.307 174.600 0.007 0.000 1.029 50 S CA 1.198 59.412 58.200 0.024 0.000 0.988 50 S CB -0.317 63.002 63.200 0.197 0.000 0.838 50 S HN 0.598 nan 8.310 nan 0.000 0.462 51 N N 1.972 120.679 118.700 0.012 0.000 2.520 51 N HA 0.028 4.767 4.740 -0.002 0.000 0.185 51 N C 0.823 176.328 175.510 -0.008 0.000 1.068 51 N CA 0.659 53.711 53.050 0.004 0.000 0.911 51 N CB -0.471 38.017 38.487 0.003 0.000 0.961 51 N HN 0.429 nan 8.380 nan 0.000 0.446 52 N N 0.337 119.025 118.700 -0.019 0.000 2.414 52 N HA 0.071 4.810 4.740 -0.002 0.000 0.177 52 N C -0.418 175.069 175.510 -0.039 0.000 1.062 52 N CA 0.300 53.335 53.050 -0.025 0.000 0.890 52 N CB 0.286 38.759 38.487 -0.023 0.000 1.070 52 N HN 0.192 nan 8.380 nan 0.000 0.454 53 N N 1.503 120.166 118.700 -0.061 0.000 2.904 53 N HA 0.287 5.026 4.740 -0.002 0.000 0.257 53 N C -2.849 172.604 175.510 -0.095 0.000 1.363 53 N CA -0.973 52.027 53.050 -0.085 0.000 0.856 53 N CB 1.877 40.291 38.487 -0.122 0.000 1.166 53 N HN 0.031 nan 8.380 nan 0.000 0.499 54 P HA 0.051 nan 4.420 nan 0.000 0.268 54 P C 0.380 177.652 177.300 -0.048 0.000 1.208 54 P CA 0.382 63.462 63.100 -0.033 0.000 0.777 54 P CB 0.563 32.256 31.700 -0.011 0.000 0.875 55 E N -0.361 119.823 120.200 -0.026 0.000 3.496 55 E HA -0.167 4.181 4.350 -0.002 0.000 0.300 55 E C 0.735 177.289 176.600 -0.077 0.000 0.877 55 E CA 0.329 56.717 56.400 -0.020 0.000 1.050 55 E CB -1.755 27.938 29.700 -0.013 0.000 1.532 55 E HN 0.372 nan 8.360 nan 0.000 0.447 56 L N -0.840 120.262 121.223 -0.201 0.000 2.240 56 L HA 0.095 4.433 4.340 -0.002 0.000 0.211 56 L C 0.136 176.752 176.870 -0.423 0.000 1.106 56 L CA 1.467 56.067 54.840 -0.400 0.000 0.793 56 L CB -0.043 41.616 42.059 -0.667 0.000 0.927 56 L HN 0.021 nan 8.230 nan 0.000 0.446 57 F N -0.817 119.143 119.950 0.017 0.000 2.563 57 F HA 0.327 4.852 4.527 -0.003 0.000 0.316 57 F C 0.675 176.488 175.800 0.021 0.000 1.076 57 F CA -1.549 56.464 58.000 0.022 0.000 0.921 57 F CB 1.401 40.416 39.000 0.024 0.000 1.209 57 F HN -0.196 nan 8.300 nan 0.000 0.462 58 S N 1.821 117.664 115.700 0.238 0.000 2.601 58 S HA 0.380 4.849 4.470 -0.002 0.000 0.271 58 S C -2.145 172.525 174.600 0.118 0.000 1.305 58 S CA -1.089 57.191 58.200 0.133 0.000 1.022 58 S CB 1.578 64.835 63.200 0.097 0.000 0.940 58 S HN 0.339 nan 8.310 nan 0.000 0.525 59 P HA -0.111 nan 4.420 nan 0.000 0.217 59 P C -1.507 175.839 177.300 0.078 0.000 1.158 59 P CA 1.749 64.891 63.100 0.071 0.000 0.887 59 P CB -1.323 30.401 31.700 0.041 0.000 0.792 60 P HA -0.157 nan 4.420 nan 0.000 0.216 60 P C 1.709 179.063 177.300 0.091 0.000 1.150 60 P CA 1.595 64.747 63.100 0.087 0.000 0.837 60 P CB -0.527 31.209 31.700 0.060 0.000 0.786 61 Q N -0.271 119.560 119.800 0.053 0.000 2.084 61 Q HA -0.161 4.177 4.340 -0.002 0.000 0.202 61 Q C 2.069 178.026 176.000 -0.072 0.000 0.978 61 Q CA 1.416 57.203 55.803 -0.027 0.000 0.844 61 Q CB -0.357 28.366 28.738 -0.025 0.000 0.898 61 Q HN 0.318 nan 8.270 nan 0.000 0.426 62 K N -0.150 120.266 120.400 0.028 0.000 2.057 62 K HA -0.214 4.104 4.320 -0.002 0.000 0.207 62 K C 1.965 178.575 176.600 0.017 0.000 1.049 62 K CA 1.457 57.765 56.287 0.035 0.000 0.931 62 K CB -0.326 32.233 32.500 0.099 0.000 0.714 62 K HN 0.190 nan 8.250 nan 0.000 0.440 63 Y N 2.395 122.651 120.300 -0.073 0.000 2.097 63 Y HA -0.303 4.245 4.550 -0.003 0.000 0.282 63 Y C 2.215 177.999 175.900 -0.193 0.000 1.152 63 Y CA 1.637 59.681 58.100 -0.093 0.000 1.136 63 Y CB -0.451 37.969 38.460 -0.067 0.000 0.975 63 Y HN 0.097 nan 8.280 nan 0.000 0.498 64 Q N 0.029 119.595 119.800 -0.391 0.000 2.062 64 Q HA -0.275 4.064 4.340 -0.002 0.000 0.209 64 Q C 2.487 178.004 176.000 -0.805 0.000 0.996 64 Q CA 2.281 57.637 55.803 -0.744 0.000 0.859 64 Q CB -0.545 27.947 28.738 -0.411 0.000 0.920 64 Q HN 0.586 nan 8.270 nan 0.000 0.415 65 L N 0.324 121.326 121.223 -0.368 0.000 2.012 65 L HA -0.261 4.077 4.340 -0.002 0.000 0.210 65 L C 2.329 179.109 176.870 -0.149 0.000 1.073 65 L CA 1.195 55.926 54.840 -0.182 0.000 0.748 65 L CB -0.258 41.706 42.059 -0.159 0.000 0.891 65 L HN 0.318 nan 8.230 nan 0.000 0.431 66 L N -1.418 119.700 121.223 -0.175 0.000 2.017 66 L HA -0.245 4.093 4.340 -0.002 0.000 0.208 66 L C 2.419 179.187 176.870 -0.170 0.000 1.073 66 L CA 1.034 55.806 54.840 -0.114 0.000 0.745 66 L CB -0.507 41.512 42.059 -0.066 0.000 0.894 66 L HN 0.086 nan 8.230 nan 0.000 0.432 67 V N -1.161 118.542 119.914 -0.352 0.000 2.295 67 V HA -0.315 3.803 4.120 -0.002 0.000 0.246 67 V C 2.324 178.333 176.094 -0.142 0.000 1.049 67 V CA 1.741 63.859 62.300 -0.303 0.000 1.024 67 V CB -0.739 30.778 31.823 -0.510 0.000 0.648 67 V HN 0.278 nan 8.190 nan 0.000 0.447 68 Y N -0.110 120.132 120.300 -0.096 0.000 2.165 68 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 68 Y C 2.638 178.522 175.900 -0.026 0.000 1.155 68 Y CA 1.542 59.609 58.100 -0.054 0.000 1.164 68 Y CB -1.273 37.154 38.460 -0.055 0.000 0.978 68 Y HN 0.386 nan 8.280 nan 0.000 0.513 69 H N -0.205 118.884 119.070 0.032 0.000 2.321 69 H HA -0.118 4.436 4.556 -0.003 0.000 0.300 69 H C 2.186 177.460 175.328 -0.090 0.000 1.087 69 H CA 1.376 57.413 56.048 -0.019 0.000 1.319 69 H CB 0.031 29.767 29.762 -0.043 0.000 1.379 69 H HN 0.319 nan 8.280 nan 0.000 0.501 70 A N 1.032 123.725 122.820 -0.212 0.000 1.902 70 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 70 A C 2.146 179.534 177.584 -0.327 0.000 1.181 70 A CA 1.704 53.428 52.037 -0.521 0.000 0.623 70 A CB -0.437 17.848 19.000 -1.192 0.000 0.818 70 A HN 0.438 nan 8.150 nan 0.000 0.443 71 D N -0.344 119.998 120.400 -0.097 0.000 2.116 71 D HA -0.158 4.480 4.640 -0.002 0.000 0.193 71 D C 2.307 178.685 176.300 0.130 0.000 0.998 71 D CA 1.704 55.776 54.000 0.120 0.000 0.836 71 D CB -0.474 40.408 40.800 0.137 0.000 0.951 71 D HN 0.428 nan 8.370 nan 0.000 0.449 72 S N -0.137 115.586 115.700 0.039 0.000 2.359 72 S HA -0.169 4.299 4.470 -0.002 0.000 0.222 72 S C 2.223 176.800 174.600 -0.040 0.000 1.038 72 S CA 1.084 59.297 58.200 0.023 0.000 1.051 72 S CB -0.537 62.621 63.200 -0.070 0.000 0.944 72 S HN 0.234 nan 8.310 nan 0.000 0.433 73 L N -0.080 121.022 121.223 -0.202 0.000 2.043 73 L HA -0.119 4.219 4.340 -0.002 0.000 0.212 73 L C 2.365 179.164 176.870 -0.119 0.000 1.075 73 L CA 2.131 56.847 54.840 -0.208 0.000 0.752 73 L CB -0.664 41.234 42.059 -0.270 0.000 0.891 73 L HN 0.431 nan 8.230 nan 0.000 0.432 74 F N -0.287 119.583 119.950 -0.134 0.000 2.069 74 F HA -0.320 4.205 4.527 -0.004 0.000 0.298 74 F C 2.787 178.531 175.800 -0.094 0.000 1.113 74 F CA 1.945 59.909 58.000 -0.059 0.000 1.214 74 F CB -0.371 38.724 39.000 0.158 0.000 0.978 74 F HN 0.100 nan 8.300 nan 0.000 0.474 75 H N -0.433 118.785 119.070 0.246 0.000 2.387 75 H HA -0.198 4.357 4.556 -0.003 0.000 0.299 75 H C 1.388 176.628 175.328 -0.147 0.000 1.099 75 H CA 1.786 57.853 56.048 0.033 0.000 1.315 75 H CB -0.264 29.363 29.762 -0.226 0.000 1.380 75 H HN 0.267 nan 8.280 nan 0.000 0.513 76 D N 0.539 120.851 120.400 -0.148 0.000 2.371 76 D HA -0.061 4.577 4.640 -0.002 0.000 0.221 76 D C 0.585 176.670 176.300 -0.359 0.000 0.986 76 D CA 0.604 54.468 54.000 -0.226 0.000 0.899 76 D CB 0.045 40.758 40.800 -0.145 0.000 0.902 76 D HN 0.387 nan 8.370 nan 0.000 0.530 77 K N -0.041 120.018 120.400 -0.568 0.000 3.291 77 K HA -0.180 4.138 4.320 -0.002 0.000 0.290 77 K C -0.595 175.413 176.600 -0.988 0.000 1.235 77 K CA 0.429 56.119 56.287 -0.995 0.000 0.848 77 K CB -1.462 30.711 32.500 -0.544 0.000 1.295 77 K HN 0.288 nan 8.250 nan 0.000 0.497 78 E N 0.519 120.300 120.200 -0.699 0.000 2.136 78 E HA 0.095 4.443 4.350 -0.002 0.000 0.246 78 E C 0.053 176.434 176.600 -0.365 0.000 1.017 78 E CA -0.344 55.801 56.400 -0.425 0.000 0.883 78 E CB 0.228 29.789 29.700 -0.232 0.000 1.199 78 E HN 0.202 nan 8.360 nan 0.000 0.447 79 Y N 0.938 121.152 120.300 -0.142 0.000 2.263 79 Y HA -0.151 4.398 4.550 -0.002 0.000 0.292 79 Y C 2.083 177.941 175.900 -0.070 0.000 1.130 79 Y CA 0.842 58.860 58.100 -0.137 0.000 1.179 79 Y CB -0.046 38.310 38.460 -0.173 0.000 0.998 79 Y HN 0.271 nan 8.280 nan 0.000 0.532 80 R N 0.398 120.949 120.500 0.085 0.000 2.092 80 R HA -0.116 4.222 4.340 -0.002 0.000 0.231 80 R C 1.650 177.969 176.300 0.032 0.000 1.119 80 R CA 1.508 57.643 56.100 0.058 0.000 0.970 80 R CB -0.765 29.567 30.300 0.053 0.000 0.864 80 R HN 0.334 nan 8.270 nan 0.000 0.440 81 N N 1.230 119.931 118.700 0.002 0.000 2.106 81 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 81 N C 1.704 177.201 175.510 -0.022 0.000 1.029 81 N CA 1.631 54.678 53.050 -0.006 0.000 0.848 81 N CB -0.710 37.761 38.487 -0.027 0.000 1.007 81 N HN 0.274 nan 8.380 nan 0.000 0.423 82 A N 0.956 123.750 122.820 -0.043 0.000 1.892 82 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 82 A C 2.447 180.047 177.584 0.026 0.000 1.188 82 A CA 1.633 53.625 52.037 -0.075 0.000 0.631 82 A CB -1.073 17.991 19.000 0.106 0.000 0.822 82 A HN 0.122 nan 8.150 nan 0.000 0.447 83 V N 0.928 120.900 119.914 0.098 0.000 2.282 83 V HA -0.297 3.821 4.120 -0.002 0.000 0.249 83 V C 3.072 179.217 176.094 0.085 0.000 1.057 83 V CA 2.654 64.992 62.300 0.064 0.000 1.032 83 V CB -0.929 30.847 31.823 -0.078 0.000 0.645 83 V HN 0.858 nan 8.190 nan 0.000 0.447 84 S N -0.592 115.143 115.700 0.058 0.000 2.383 84 S HA -0.183 4.285 4.470 -0.002 0.000 0.227 84 S C 1.961 176.595 174.600 0.057 0.000 1.026 84 S CA 0.903 59.142 58.200 0.066 0.000 0.981 84 S CB -0.328 62.904 63.200 0.054 0.000 0.818 84 S HN 0.471 nan 8.310 nan 0.000 0.472 85 K N 0.829 121.234 120.400 0.009 0.000 2.025 85 K HA -0.003 4.316 4.320 -0.002 0.000 0.207 85 K C 1.950 178.547 176.600 -0.005 0.000 1.049 85 K CA 1.339 57.611 56.287 -0.024 0.000 0.933 85 K CB -0.929 31.526 32.500 -0.074 0.000 0.714 85 K HN 0.466 nan 8.250 nan 0.000 0.438 86 Y N 1.811 122.140 120.300 0.048 0.000 2.081 86 Y HA -0.272 4.276 4.550 -0.003 0.000 0.280 86 Y C 2.863 178.800 175.900 0.062 0.000 1.163 86 Y CA 2.021 60.145 58.100 0.040 0.000 1.135 86 Y CB -1.500 36.970 38.460 0.017 0.000 0.970 86 Y HN 0.328 nan 8.280 nan 0.000 0.498 87 T N -2.564 112.123 114.554 0.223 0.000 2.833 87 T HA -0.245 4.104 4.350 -0.002 0.000 0.269 87 T C 1.903 176.684 174.700 0.135 0.000 1.054 87 T CA 1.624 63.825 62.100 0.168 0.000 1.135 87 T CB -0.520 68.440 68.868 0.154 0.000 0.869 87 T HN 0.309 nan 8.240 nan 0.000 0.466 88 M N 1.097 120.766 119.600 0.115 0.000 2.117 88 M HA 0.046 4.524 4.480 -0.002 0.000 0.262 88 M C 3.005 179.377 176.300 0.119 0.000 1.065 88 M CA 1.759 57.114 55.300 0.093 0.000 1.114 88 M CB -0.632 32.006 32.600 0.064 0.000 1.361 88 M HN 0.507 nan 8.290 nan 0.000 0.408 89 A N 0.681 123.591 122.820 0.151 0.000 1.883 89 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 89 A C 2.074 179.830 177.584 0.286 0.000 1.186 89 A CA 1.517 53.697 52.037 0.237 0.000 0.624 89 A CB -1.041 18.084 19.000 0.207 0.000 0.822 89 A HN 0.459 nan 8.150 nan 0.000 0.444 90 L N -0.748 120.608 121.223 0.220 0.000 2.079 90 L HA -0.283 4.056 4.340 -0.002 0.000 0.210 90 L C 2.929 179.843 176.870 0.073 0.000 1.081 90 L CA 1.614 56.541 54.840 0.145 0.000 0.752 90 L CB -0.641 41.495 42.059 0.130 0.000 0.896 90 L HN 0.509 nan 8.230 nan 0.000 0.433 91 Q N -0.631 119.218 119.800 0.081 0.000 2.030 91 Q HA -0.268 4.070 4.340 -0.002 0.000 0.204 91 Q C 2.357 178.374 176.000 0.028 0.000 0.986 91 Q CA 1.449 57.282 55.803 0.050 0.000 0.843 91 Q CB -0.205 28.567 28.738 0.057 0.000 0.904 91 Q HN 0.445 nan 8.270 nan 0.000 0.420 92 Q N 0.633 120.464 119.800 0.051 0.000 2.112 92 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 92 Q C 2.020 177.972 176.000 -0.081 0.000 0.987 92 Q CA 1.195 57.015 55.803 0.028 0.000 0.858 92 Q CB -0.140 28.666 28.738 0.113 0.000 0.905 92 Q HN 0.151 nan 8.270 nan 0.000 0.420 93 K N 0.949 121.245 120.400 -0.172 0.000 2.103 93 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 93 K C 1.900 178.387 176.600 -0.188 0.000 1.048 93 K CA 1.009 57.072 56.287 -0.373 0.000 0.930 93 K CB -0.046 32.206 32.500 -0.415 0.000 0.716 93 K HN 0.208 nan 8.250 nan 0.000 0.444 94 K N 0.470 120.813 120.400 -0.094 0.000 2.074 94 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 94 K C 1.153 177.721 176.600 -0.054 0.000 1.048 94 K CA 0.950 57.203 56.287 -0.056 0.000 0.926 94 K CB -0.269 32.218 32.500 -0.022 0.000 0.713 94 K HN 0.102 nan 8.250 nan 0.000 0.444 95 A N 1.324 124.114 122.820 -0.050 0.000 2.406 95 A HA 0.410 4.729 4.320 -0.002 0.000 0.243 95 A C 0.109 177.660 177.584 -0.054 0.000 1.082 95 A CA 0.070 52.084 52.037 -0.038 0.000 0.786 95 A CB 0.214 19.201 19.000 -0.022 0.000 1.029 95 A HN 0.218 nan 8.150 nan 0.000 0.495 118 L N 1.635 122.905 121.223 0.079 0.000 2.456 118 L HA 0.528 4.867 4.340 -0.002 0.000 0.257 118 L C -1.837 175.106 176.870 0.122 0.000 1.162 118 L CA -1.333 53.576 54.840 0.116 0.000 0.808 118 L CB 0.301 42.479 42.059 0.198 0.000 1.136 118 L HN -0.070 nan 8.230 nan 0.000 0.466 119 P HA -0.015 nan 4.420 nan 0.000 0.262 119 P C -0.660 176.741 177.300 0.168 0.000 1.182 119 P CA -0.136 62.992 63.100 0.047 0.000 0.761 119 P CB 0.356 31.962 31.700 -0.157 0.000 0.795 120 S N 1.206 116.969 115.700 0.105 0.000 2.549 120 S HA 0.029 4.497 4.470 -0.002 0.000 0.283 120 S C 1.299 175.977 174.600 0.131 0.000 1.320 120 S CA -0.479 57.780 58.200 0.099 0.000 1.058 120 S CB 0.825 64.053 63.200 0.046 0.000 0.882 120 S HN 0.592 nan 8.310 nan 0.000 0.498 121 E N 1.663 121.936 120.200 0.121 0.000 2.097 121 E HA -0.223 4.125 4.350 -0.002 0.000 0.196 121 E C 1.290 177.936 176.600 0.076 0.000 1.000 121 E CA 1.787 58.252 56.400 0.108 0.000 0.804 121 E CB -0.298 29.427 29.700 0.042 0.000 0.740 121 E HN 0.854 nan 8.360 nan 0.000 0.454 122 I N 1.254 121.855 120.570 0.051 0.000 2.361 122 I HA -0.229 3.939 4.170 -0.002 0.000 0.251 122 I C 2.501 178.643 176.117 0.041 0.000 1.133 122 I CA 1.420 62.743 61.300 0.038 0.000 1.413 122 I CB -0.433 37.577 38.000 0.017 0.000 1.073 122 I HN 0.220 nan 8.210 nan 0.000 0.424 123 E N 0.973 121.192 120.200 0.031 0.000 2.106 123 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 123 E C 2.247 178.854 176.600 0.012 0.000 0.984 123 E CA 1.381 57.794 56.400 0.021 0.000 0.806 123 E CB 0.119 29.825 29.700 0.010 0.000 0.750 123 E HN 0.310 nan 8.360 nan 0.000 0.458 124 V N 1.596 121.515 119.914 0.009 0.000 2.270 124 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 124 V C 2.371 178.369 176.094 -0.159 0.000 1.043 124 V CA 2.122 64.376 62.300 -0.076 0.000 1.014 124 V CB -0.513 31.355 31.823 0.075 0.000 0.645 124 V HN 0.236 nan 8.190 nan 0.000 0.447 125 K N -0.881 119.502 120.400 -0.027 0.000 2.074 125 K HA -0.261 4.057 4.320 -0.002 0.000 0.209 125 K C 2.179 178.765 176.600 -0.023 0.000 1.048 125 K CA 2.213 58.493 56.287 -0.011 0.000 0.926 125 K CB -0.462 32.065 32.500 0.045 0.000 0.713 125 K HN 0.546 nan 8.250 nan 0.000 0.444 126 Y N 2.180 122.412 120.300 -0.112 0.000 2.097 126 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 126 Y C 1.967 177.773 175.900 -0.157 0.000 1.152 126 Y CA 1.719 59.755 58.100 -0.106 0.000 1.136 126 Y CB -0.037 38.366 38.460 -0.094 0.000 0.975 126 Y HN -0.090 nan 8.280 nan 0.000 0.498 127 K N -0.628 119.609 120.400 -0.271 0.000 2.057 127 K HA -0.176 4.142 4.320 -0.002 0.000 0.207 127 K C 1.933 178.273 176.600 -0.433 0.000 1.049 127 K CA 1.244 57.258 56.287 -0.455 0.000 0.931 127 K CB -0.507 31.619 32.500 -0.623 0.000 0.714 127 K HN 0.241 nan 8.250 nan 0.000 0.440 128 L N 1.481 122.373 121.223 -0.551 0.000 1.990 128 L HA -0.234 4.105 4.340 -0.002 0.000 0.213 128 L C 2.223 178.966 176.870 -0.212 0.000 1.072 128 L CA 2.120 56.734 54.840 -0.376 0.000 0.755 128 L CB -1.088 40.843 42.059 -0.214 0.000 0.889 128 L HN 0.183 nan 8.230 nan 0.000 0.432 129 A N -1.143 121.608 122.820 -0.114 0.000 1.917 129 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 129 A C 2.196 179.719 177.584 -0.101 0.000 1.182 129 A CA 2.014 54.034 52.037 -0.028 0.000 0.633 129 A CB -0.674 18.260 19.000 -0.109 0.000 0.819 129 A HN 0.632 nan 8.150 nan 0.000 0.448 130 E N -0.926 119.144 120.200 -0.218 0.000 2.051 130 E HA -0.193 4.155 4.350 -0.002 0.000 0.192 130 E C 2.144 178.699 176.600 -0.075 0.000 0.991 130 E CA 1.379 57.698 56.400 -0.135 0.000 0.799 130 E CB -0.372 29.298 29.700 -0.049 0.000 0.748 130 E HN 0.699 nan 8.360 nan 0.000 0.449 131 C N 0.228 119.526 119.300 -0.002 0.000 2.393 131 C HA -0.196 4.262 4.460 -0.002 0.000 0.276 131 C C 2.434 177.330 174.990 -0.157 0.000 1.215 131 C CA 0.886 59.850 59.018 -0.090 0.000 1.743 131 C CB -1.209 26.534 27.740 0.006 0.000 2.044 131 C HN 0.508 nan 8.230 nan 0.000 0.464 132 Y N 1.082 121.354 120.300 -0.045 0.000 2.193 132 Y HA -0.264 4.289 4.550 0.006 0.000 0.285 132 Y C 2.788 178.625 175.900 -0.104 0.000 1.166 132 Y CA 1.718 59.783 58.100 -0.057 0.000 1.181 132 Y CB -0.739 37.695 38.460 -0.043 0.000 0.976 132 Y HN 0.394 nan 8.280 nan 0.000 0.520 133 T N -0.641 113.924 114.554 0.018 0.000 2.708 133 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 133 T C 1.998 176.624 174.700 -0.123 0.000 1.037 133 T CA 1.591 63.656 62.100 -0.058 0.000 1.146 133 T CB -0.780 68.032 68.868 -0.093 0.000 0.865 133 T HN 0.116 nan 8.240 nan 0.000 0.435 134 V N 1.611 121.376 119.914 -0.248 0.000 2.490 134 V HA -0.072 4.046 4.120 -0.002 0.000 0.250 134 V C 2.279 178.229 176.094 -0.239 0.000 1.061 134 V CA 1.333 63.418 62.300 -0.359 0.000 1.064 134 V CB -0.766 30.551 31.823 -0.845 0.000 0.670 134 V HN 0.450 nan 8.190 nan 0.000 0.461 135 L N -0.726 120.400 121.223 -0.161 0.000 2.599 135 L HA 0.079 4.418 4.340 -0.002 0.000 0.230 135 L C 1.250 178.112 176.870 -0.012 0.000 1.141 135 L CA 0.457 55.269 54.840 -0.047 0.000 0.877 135 L CB -0.442 41.637 42.059 0.032 0.000 1.009 135 L HN 0.354 nan 8.230 nan 0.000 0.447 136 K N 0.035 120.417 120.400 -0.030 0.000 3.281 136 K HA -0.216 4.103 4.320 -0.002 0.000 0.295 136 K C -0.075 176.522 176.600 -0.004 0.000 1.233 136 K CA 0.569 56.844 56.287 -0.020 0.000 0.866 136 K CB -1.350 31.137 32.500 -0.021 0.000 1.265 136 K HN 0.433 nan 8.250 nan 0.000 0.482 137 Q N 0.466 120.279 119.800 0.021 0.000 2.569 137 Q HA 0.109 4.448 4.340 -0.002 0.000 0.226 137 Q C -0.040 175.934 176.000 -0.043 0.000 1.136 137 Q CA -0.508 55.289 55.803 -0.010 0.000 0.947 137 Q CB 0.985 29.734 28.738 0.018 0.000 1.218 137 Q HN 0.110 nan 8.270 nan 0.000 0.547 138 D N 1.329 121.699 120.400 -0.050 0.000 2.183 138 D HA -0.127 4.511 4.640 -0.002 0.000 0.205 138 D C 1.571 177.823 176.300 -0.080 0.000 0.962 138 D CA 0.756 54.722 54.000 -0.056 0.000 0.849 138 D CB 0.243 41.018 40.800 -0.042 0.000 0.978 138 D HN 0.348 nan 8.370 nan 0.000 0.488 139 K N 0.910 121.263 120.400 -0.078 0.000 2.089 139 K HA -0.211 4.107 4.320 -0.002 0.000 0.210 139 K C 0.998 177.509 176.600 -0.149 0.000 1.048 139 K CA 1.626 57.863 56.287 -0.084 0.000 0.926 139 K CB 0.104 32.559 32.500 -0.076 0.000 0.714 139 K HN 0.011 nan 8.250 nan 0.000 0.448 140 D N -0.246 119.989 120.400 -0.275 0.000 2.183 140 D HA -0.038 4.600 4.640 -0.002 0.000 0.205 140 D C 1.844 177.905 176.300 -0.398 0.000 0.962 140 D CA 1.076 54.763 54.000 -0.521 0.000 0.849 140 D CB -0.083 40.038 40.800 -1.132 0.000 0.978 140 D HN 0.367 nan 8.370 nan 0.000 0.488 141 A N 1.271 123.974 122.820 -0.195 0.000 1.877 141 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 141 A C 2.358 179.917 177.584 -0.040 0.000 1.186 141 A CA 0.884 52.927 52.037 0.010 0.000 0.620 141 A CB -0.790 18.221 19.000 0.017 0.000 0.822 141 A HN 0.138 nan 8.150 nan 0.000 0.443 142 I N -0.163 120.361 120.570 -0.075 0.000 2.163 142 I HA -0.339 3.829 4.170 -0.002 0.000 0.243 142 I C 3.024 179.132 176.117 -0.015 0.000 1.085 142 I CA 1.149 62.413 61.300 -0.060 0.000 1.347 142 I CB -0.431 37.556 38.000 -0.022 0.000 1.044 142 I HN 0.385 nan 8.210 nan 0.000 0.408 143 A N 1.509 124.309 122.820 -0.034 0.000 1.873 143 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 143 A C 2.252 179.840 177.584 0.008 0.000 1.193 143 A CA 2.215 54.241 52.037 -0.017 0.000 0.629 143 A CB -1.057 17.910 19.000 -0.054 0.000 0.826 143 A HN 0.514 nan 8.150 nan 0.000 0.447 144 I N -0.964 119.616 120.570 0.017 0.000 2.315 144 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 144 I C 2.332 178.478 176.117 0.048 0.000 1.117 144 I CA 1.018 62.350 61.300 0.054 0.000 1.404 144 I CB -0.630 37.433 38.000 0.105 0.000 1.071 144 I HN 0.236 nan 8.210 nan 0.000 0.419 145 L N 0.954 122.200 121.223 0.039 0.000 2.044 145 L HA -0.181 4.158 4.340 -0.002 0.000 0.205 145 L C 2.347 179.247 176.870 0.049 0.000 1.075 145 L CA 1.802 56.668 54.840 0.044 0.000 0.747 145 L CB -0.705 41.369 42.059 0.025 0.000 0.903 145 L HN 0.272 nan 8.230 nan 0.000 0.435 146 D N 0.201 120.632 120.400 0.052 0.000 2.221 146 D HA -0.160 4.479 4.640 -0.002 0.000 0.204 146 D C 2.048 178.379 176.300 0.051 0.000 0.982 146 D CA 1.187 55.229 54.000 0.070 0.000 0.857 146 D CB 0.039 40.892 40.800 0.087 0.000 0.934 146 D HN 0.240 nan 8.370 nan 0.000 0.475 147 G N -0.292 108.534 108.800 0.042 0.000 2.598 147 G HA2 0.004 3.963 3.960 -0.002 0.000 0.215 147 G HA3 0.004 3.963 3.960 -0.002 0.000 0.215 147 G C 0.676 175.596 174.900 0.033 0.000 1.131 147 G CA -0.163 44.958 45.100 0.034 0.000 0.785 147 G HN 0.301 nan 8.290 nan 0.000 0.539 148 I N 2.045 122.637 120.570 0.038 0.000 2.396 148 I HA 0.165 4.333 4.170 -0.002 0.000 0.289 148 I C -2.009 174.126 176.117 0.030 0.000 1.056 148 I CA -2.016 59.304 61.300 0.034 0.000 1.365 148 I CB 1.276 39.300 38.000 0.039 0.000 1.407 148 I HN -0.124 nan 8.210 nan 0.000 0.509 149 P HA -0.076 nan 4.420 nan 0.000 0.261 149 P C 0.797 178.110 177.300 0.021 0.000 1.173 149 P CA 0.234 63.346 63.100 0.020 0.000 0.760 149 P CB 0.525 32.233 31.700 0.014 0.000 0.783 150 S N 4.992 120.705 115.700 0.023 0.000 2.374 150 S HA -0.291 4.177 4.470 -0.002 0.000 0.227 150 S C 1.589 176.200 174.600 0.018 0.000 1.037 150 S CA 1.343 59.557 58.200 0.025 0.000 1.024 150 S CB -0.843 62.371 63.200 0.023 0.000 0.861 150 S HN 0.594 nan 8.310 nan 0.000 0.456 151 R N 1.247 121.755 120.500 0.013 0.000 2.241 151 R HA 0.021 4.360 4.340 -0.002 0.000 0.224 151 R C 1.876 178.179 176.300 0.006 0.000 1.101 151 R CA 1.374 57.479 56.100 0.008 0.000 0.995 151 R CB -0.533 29.770 30.300 0.006 0.000 0.870 151 R HN 0.520 nan 8.270 nan 0.000 0.463 152 Q N 0.705 120.510 119.800 0.008 0.000 2.319 152 Q HA 0.142 4.481 4.340 -0.002 0.000 0.202 152 Q C -0.123 175.880 176.000 0.004 0.000 0.896 152 Q CA -0.135 55.672 55.803 0.005 0.000 0.942 152 Q CB 0.553 29.296 28.738 0.008 0.000 1.083 152 Q HN 0.262 nan 8.270 nan 0.000 0.510 153 R N 1.761 122.267 120.500 0.010 0.000 2.438 153 R HA 0.128 4.466 4.340 -0.002 0.000 0.287 153 R C 0.355 176.651 176.300 -0.006 0.000 1.077 153 R CA 0.194 56.300 56.100 0.010 0.000 1.034 153 R CB 0.388 30.704 30.300 0.025 0.000 0.993 153 R HN 0.035 nan 8.270 nan 0.000 0.459 154 T N -0.380 114.158 114.554 -0.027 0.000 2.902 154 T HA 0.219 4.568 4.350 -0.002 0.000 0.280 154 T C -1.829 172.843 174.700 -0.048 0.000 0.992 154 T CA -1.948 60.121 62.100 -0.051 0.000 1.015 154 T CB 1.453 70.262 68.868 -0.099 0.000 1.044 154 T HN 0.183 nan 8.240 nan 0.000 0.520 155 P HA -0.102 nan 4.420 nan 0.000 0.215 155 P C 1.572 178.845 177.300 -0.044 0.000 1.157 155 P CA 1.174 64.254 63.100 -0.034 0.000 0.874 155 P CB 0.075 31.754 31.700 -0.035 0.000 0.790 156 K N -0.397 119.941 120.400 -0.104 0.000 2.044 156 K HA -0.156 4.163 4.320 -0.002 0.000 0.210 156 K C 2.054 178.619 176.600 -0.059 0.000 1.049 156 K CA 1.468 57.666 56.287 -0.149 0.000 0.927 156 K CB -0.643 31.625 32.500 -0.388 0.000 0.713 156 K HN 0.058 nan 8.250 nan 0.000 0.443 157 I N 1.270 121.791 120.570 -0.081 0.000 2.493 157 I HA -0.264 3.905 4.170 -0.002 0.000 0.254 157 I C 1.715 177.883 176.117 0.085 0.000 1.160 157 I CA 0.776 62.130 61.300 0.089 0.000 1.445 157 I CB -0.211 37.823 38.000 0.057 0.000 1.086 157 I HN 0.243 nan 8.210 nan 0.000 0.433 158 N N 0.321 119.046 118.700 0.042 0.000 2.300 158 N HA -0.045 4.693 4.740 -0.002 0.000 0.179 158 N C 1.870 177.406 175.510 0.043 0.000 1.016 158 N CA 1.000 54.077 53.050 0.045 0.000 0.876 158 N CB -0.076 38.433 38.487 0.036 0.000 0.979 158 N HN 0.300 nan 8.380 nan 0.000 0.432 159 M N 0.451 120.078 119.600 0.045 0.000 2.065 159 M HA -0.148 4.330 4.480 -0.002 0.000 0.259 159 M C 2.134 178.456 176.300 0.037 0.000 1.069 159 M CA 1.236 56.562 55.300 0.044 0.000 1.110 159 M CB -0.441 32.190 32.600 0.051 0.000 1.328 159 M HN 0.145 nan 8.290 nan 0.000 0.405 160 L N 0.435 121.702 121.223 0.074 0.000 1.971 160 L HA -0.313 4.026 4.340 -0.002 0.000 0.215 160 L C 2.419 179.238 176.870 -0.085 0.000 1.072 160 L CA 1.668 56.523 54.840 0.024 0.000 0.758 160 L CB -0.525 41.578 42.059 0.075 0.000 0.889 160 L HN 0.344 nan 8.230 nan 0.000 0.433 161 L N -0.582 120.577 121.223 -0.107 0.000 1.991 161 L HA -0.337 4.002 4.340 -0.002 0.000 0.221 161 L C 2.822 179.465 176.870 -0.378 0.000 1.079 161 L CA 1.723 56.376 54.840 -0.313 0.000 0.778 161 L CB -0.810 41.161 42.059 -0.148 0.000 0.893 161 L HN 0.411 nan 8.230 nan 0.000 0.437 162 A N 0.092 122.865 122.820 -0.078 0.000 1.896 162 A HA -0.310 4.009 4.320 -0.002 0.000 0.220 162 A C 2.017 179.600 177.584 -0.002 0.000 1.206 162 A CA 2.476 54.542 52.037 0.048 0.000 0.647 162 A CB -0.858 18.181 19.000 0.066 0.000 0.828 162 A HN 0.557 nan 8.150 nan 0.000 0.455 163 N N 0.066 118.741 118.700 -0.041 0.000 2.069 163 N HA -0.130 4.609 4.740 -0.002 0.000 0.191 163 N C 1.673 177.141 175.510 -0.070 0.000 1.031 163 N CA 1.594 54.623 53.050 -0.035 0.000 0.852 163 N CB -0.614 37.854 38.487 -0.032 0.000 1.018 163 N HN 0.547 nan 8.380 nan 0.000 0.423 164 L N -0.102 121.013 121.223 -0.181 0.000 2.127 164 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 164 L C 0.450 177.241 176.870 -0.131 0.000 1.089 164 L CA 0.781 55.492 54.840 -0.215 0.000 0.757 164 L CB -0.488 41.360 42.059 -0.351 0.000 0.899 164 L HN 0.149 nan 8.230 nan 0.000 0.434 165 Y N 1.431 121.732 120.300 0.002 0.000 2.937 165 Y HA 0.143 4.690 4.550 -0.006 0.000 0.364 165 Y C 0.481 176.381 175.900 -0.000 0.000 1.164 165 Y CA -0.088 58.012 58.100 0.000 0.000 2.025 165 Y CB -1.013 37.449 38.460 0.003 0.000 2.155 165 Y HN 0.019 nan 8.280 nan 0.000 0.409 166 K N 0.000 120.473 120.400 0.121 0.000 2.780 166 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 166 K CA 0.000 56.328 56.287 0.069 0.000 0.838 166 K CB 0.000 32.526 32.500 0.044 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543