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 3mlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT 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 0.000 174.564 174.600 -0.059 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 1 S CB 0.000 63.221 63.200 0.036 0.000 0.593 2 Y N 4.007 124.307 120.300 0.000 0.000 2.730 2 Y HA 0.664 5.214 4.550 -0.000 0.000 0.357 2 Y C -0.463 175.436 175.900 -0.002 0.000 1.167 2 Y CA -1.063 57.038 58.100 0.001 0.000 1.579 2 Y CB -1.008 37.454 38.460 0.003 0.000 1.262 2 Y HN 0.023 nan 8.280 nan 0.000 0.510 3 D N 4.147 124.481 120.400 -0.110 0.000 2.361 3 D HA 0.279 4.919 4.640 -0.000 0.000 0.239 3 D C -0.075 176.183 176.300 -0.070 0.000 1.200 3 D CA -0.098 53.805 54.000 -0.162 0.000 0.915 3 D CB 0.852 41.611 40.800 -0.067 0.000 1.170 3 D HN 0.639 nan 8.370 nan 0.000 0.444 4 L N 0.435 121.608 121.223 -0.083 0.000 2.325 4 L HA 0.480 4.819 4.340 -0.000 0.000 0.279 4 L C 0.069 176.953 176.870 0.023 0.000 1.054 4 L CA -0.560 54.274 54.840 -0.010 0.000 0.804 4 L CB 1.287 43.315 42.059 -0.051 0.000 1.200 4 L HN 0.193 nan 8.230 nan 0.000 0.436 5 T N 1.706 116.289 114.554 0.049 0.000 2.847 5 T HA 0.448 4.797 4.350 -0.000 0.000 0.291 5 T C -0.617 174.126 174.700 0.072 0.000 0.998 5 T CA -0.838 61.295 62.100 0.055 0.000 0.967 5 T CB 1.506 70.408 68.868 0.055 0.000 0.954 5 T HN 0.610 nan 8.240 nan 0.000 0.441 6 Q N 2.204 122.049 119.800 0.074 0.000 2.399 6 Q HA 0.630 4.970 4.340 -0.000 0.000 0.276 6 Q C -2.907 173.134 176.000 0.068 0.000 1.098 6 Q CA -2.805 53.057 55.803 0.099 0.000 0.827 6 Q CB 1.325 30.149 28.738 0.143 0.000 1.386 6 Q HN 0.256 nan 8.270 nan 0.000 0.443 7 P HA 0.098 nan 4.420 nan 0.000 0.267 7 P C -2.192 175.122 177.300 0.024 0.000 1.209 7 P CA -1.154 61.967 63.100 0.036 0.000 0.763 7 P CB 0.518 32.235 31.700 0.027 0.000 0.816 8 P HA -0.129 nan 4.420 nan 0.000 0.220 8 P C 0.634 177.931 177.300 -0.005 0.000 1.144 8 P CA 1.562 64.663 63.100 0.002 0.000 0.800 8 P CB 0.268 31.968 31.700 0.000 0.000 0.772 12 S N 1.944 117.624 115.700 -0.034 0.000 2.569 12 S HA 1.000 5.470 4.470 -0.000 0.000 0.280 12 S C -1.442 173.145 174.600 -0.022 0.000 1.111 12 S CA 0.114 58.297 58.200 -0.028 0.000 0.887 12 S CB 2.004 65.180 63.200 -0.041 0.000 1.095 12 S HN 1.980 nan 8.310 nan 0.000 0.476 13 V N 1.889 121.798 119.914 -0.007 0.000 3.307 13 V HA 0.728 4.848 4.120 -0.000 0.000 0.283 13 V C -1.701 174.404 176.094 0.018 0.000 1.618 13 V CA -0.437 61.861 62.300 -0.004 0.000 1.052 13 V CB 1.747 33.557 31.823 -0.021 0.000 1.200 13 V HN 0.945 nan 8.190 nan 0.000 0.468 14 S N 3.538 119.247 115.700 0.015 0.000 2.482 14 S HA 0.730 5.199 4.470 -0.000 0.000 0.303 14 S C -2.909 171.705 174.600 0.022 0.000 1.091 14 S CA -1.109 57.108 58.200 0.028 0.000 1.057 14 S CB 1.901 65.116 63.200 0.025 0.000 1.031 14 S HN 0.823 nan 8.310 nan 0.000 0.485 15 P HA -0.108 nan 4.420 nan 0.000 0.271 15 P C 1.166 178.472 177.300 0.012 0.000 1.179 15 P CA 1.359 64.474 63.100 0.025 0.000 0.766 15 P CB 0.010 31.726 31.700 0.028 0.000 0.789 16 G N -0.002 108.802 108.800 0.006 0.000 2.249 16 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 16 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 16 G C 0.305 175.200 174.900 -0.008 0.000 0.995 16 G CA 1.057 46.156 45.100 -0.002 0.000 0.671 16 G HN 0.833 nan 8.290 nan 0.000 0.539 17 Q N -0.149 119.646 119.800 -0.008 0.000 2.248 17 Q HA 0.553 4.893 4.340 -0.000 0.000 0.263 17 Q C -0.590 175.394 176.000 -0.027 0.000 1.007 17 Q CA -0.421 55.373 55.803 -0.015 0.000 0.877 17 Q CB 1.226 29.958 28.738 -0.010 0.000 1.315 17 Q HN 0.119 nan 8.270 nan 0.000 0.454 18 T N 1.881 116.414 114.554 -0.035 0.000 2.779 18 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 18 T C -0.583 174.076 174.700 -0.068 0.000 0.938 18 T CA -0.072 61.997 62.100 -0.053 0.000 1.119 18 T CB 0.540 69.378 68.868 -0.050 0.000 0.891 18 T HN 0.569 nan 8.240 nan 0.000 0.526 19 A N 3.240 126.002 122.820 -0.096 0.000 2.312 19 A HA 0.760 5.080 4.320 -0.000 0.000 0.328 19 A C 0.177 177.663 177.584 -0.164 0.000 1.158 19 A CA -0.686 51.277 52.037 -0.123 0.000 0.821 19 A CB 1.089 20.003 19.000 -0.143 0.000 1.170 19 A HN 0.711 nan 8.150 nan 0.000 0.490 20 S N 1.311 116.918 115.700 -0.154 0.000 2.547 20 S HA 0.736 5.206 4.470 -0.000 0.000 0.281 20 S C -1.183 173.323 174.600 -0.158 0.000 1.118 20 S CA -0.524 57.580 58.200 -0.161 0.000 0.947 20 S CB 0.536 63.677 63.200 -0.100 0.000 1.053 20 S HN 0.596 nan 8.310 nan 0.000 0.482 21 I N 3.956 124.408 120.570 -0.197 0.000 2.497 21 I HA 0.321 4.490 4.170 -0.000 0.000 0.284 21 I C -0.085 176.051 176.117 0.032 0.000 1.060 21 I CA -0.591 60.630 61.300 -0.132 0.000 1.071 21 I CB 2.236 40.070 38.000 -0.277 0.000 1.216 21 I HN 0.732 nan 8.210 nan 0.000 0.442 22 S N 4.623 120.407 115.700 0.141 0.000 2.617 22 S HA 0.672 5.142 4.470 -0.000 0.000 0.283 22 S C -0.604 174.190 174.600 0.324 0.000 1.189 22 S CA -0.599 57.734 58.200 0.222 0.000 1.036 22 S CB 2.054 65.329 63.200 0.124 0.000 1.014 22 S HN 0.741 nan 8.310 nan 0.000 0.522 23 c N 3.027 121.817 118.600 0.317 0.000 2.535 23 c HA 0.875 5.445 4.570 -0.000 0.000 0.319 23 c C -0.582 173.588 174.090 0.133 0.000 1.171 23 c CA -0.006 56.434 56.329 0.184 0.000 1.394 23 c CB 0.574 43.099 42.510 0.024 0.000 1.990 23 c HN 1.206 nan 8.230 nan 0.000 0.466 24 S N 3.898 119.659 115.700 0.101 0.000 2.546 24 S HA 0.977 5.447 4.470 -0.000 0.000 0.274 24 S C -0.598 174.070 174.600 0.114 0.000 1.121 24 S CA -0.092 58.169 58.200 0.100 0.000 0.887 24 S CB 1.680 64.932 63.200 0.087 0.000 1.094 24 S HN 1.916 nan 8.310 nan 0.000 0.474 25 G N 0.478 109.365 108.800 0.145 0.000 2.667 25 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 25 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 25 G C -0.353 174.642 174.900 0.158 0.000 1.467 25 G CA -0.528 44.725 45.100 0.255 0.000 0.852 25 G HN 0.608 nan 8.290 nan 0.000 0.521 26 D N 0.005 120.484 120.400 0.132 0.000 2.116 26 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 26 D C 1.832 177.941 176.300 -0.318 0.000 0.998 26 D CA 1.377 55.306 54.000 -0.118 0.000 0.836 26 D CB 0.282 41.021 40.800 -0.102 0.000 0.951 26 D HN 0.309 nan 8.370 nan 0.000 0.449 27 K N -0.558 119.388 120.400 -0.756 0.000 2.397 27 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 27 K C 1.356 177.794 176.600 -0.271 0.000 1.022 27 K CA -0.212 55.749 56.287 -0.544 0.000 1.141 27 K CB 0.215 32.306 32.500 -0.683 0.000 0.857 27 K HN 0.160 nan 8.250 nan 0.000 0.514 28 L N 1.193 122.340 121.223 -0.127 0.000 2.450 28 L HA -0.263 4.076 4.340 -0.000 0.000 0.225 28 L C 0.907 177.782 176.870 0.009 0.000 1.145 28 L CA 1.170 56.021 54.840 0.019 0.000 0.801 28 L CB -0.473 41.638 42.059 0.088 0.000 0.924 28 L HN 0.412 nan 8.230 nan 0.000 0.447 29 D N 0.050 120.432 120.400 -0.030 0.000 2.144 29 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 29 D C 0.562 176.845 176.300 -0.029 0.000 0.978 29 D CA 1.062 55.053 54.000 -0.015 0.000 0.833 29 D CB -0.094 40.689 40.800 -0.027 0.000 0.961 29 D HN 0.497 nan 8.370 nan 0.000 0.470 30 D N 0.857 121.214 120.400 -0.072 0.000 2.643 30 D HA 0.180 4.820 4.640 -0.000 0.000 0.244 30 D C 0.020 176.222 176.300 -0.164 0.000 1.257 30 D CA -0.049 53.885 54.000 -0.110 0.000 0.831 30 D CB 0.647 41.383 40.800 -0.108 0.000 1.043 30 D HN 0.148 nan 8.370 nan 0.000 0.488 31 K N 0.849 121.181 120.400 -0.114 0.000 2.482 31 K HA 0.261 4.580 4.320 -0.000 0.000 0.251 31 K C -0.974 175.628 176.600 0.003 0.000 0.936 31 K CA -0.802 55.431 56.287 -0.090 0.000 0.791 31 K CB 2.000 34.543 32.500 0.071 0.000 1.213 31 K HN -0.148 nan 8.250 nan 0.000 0.428 32 Y N 0.816 121.186 120.300 0.117 0.000 2.511 32 Y HA 0.104 4.654 4.550 -0.000 0.000 0.332 32 Y C 0.633 176.610 175.900 0.129 0.000 1.177 32 Y CA -0.592 57.580 58.100 0.119 0.000 1.422 32 Y CB 0.443 38.972 38.460 0.115 0.000 1.271 32 Y HN 0.132 nan 8.280 nan 0.000 0.550 33 V N 2.995 123.066 119.914 0.261 0.000 2.459 33 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 33 V C -0.051 176.082 176.094 0.064 0.000 1.029 33 V CA -0.825 61.533 62.300 0.098 0.000 0.874 33 V CB 1.699 33.535 31.823 0.022 0.000 0.985 33 V HN 0.805 nan 8.190 nan 0.000 0.438 34 S N 2.502 118.198 115.700 -0.007 0.000 2.638 34 S HA 0.711 5.181 4.470 -0.000 0.000 0.298 34 S C -1.348 173.146 174.600 -0.176 0.000 1.111 34 S CA -0.486 57.702 58.200 -0.020 0.000 1.027 34 S CB 1.343 64.559 63.200 0.026 0.000 1.064 34 S HN 0.637 nan 8.310 nan 0.000 0.525 35 W N 1.113 122.344 121.300 -0.115 0.000 2.819 35 W HA 0.621 5.281 4.660 -0.000 0.000 0.337 35 W C -1.378 175.015 176.519 -0.209 0.000 1.077 35 W CA -0.512 56.844 57.345 0.018 0.000 1.226 35 W CB 0.996 30.525 29.460 0.115 0.000 1.419 35 W HN 0.536 nan 8.180 nan 0.000 0.502 36 Y N 1.559 122.201 120.300 0.569 0.000 2.499 36 Y HA 0.416 4.966 4.550 -0.000 0.000 0.347 36 Y C -0.782 175.370 175.900 0.420 0.000 0.987 36 Y CA -1.645 56.707 58.100 0.420 0.000 1.044 36 Y CB 1.491 40.133 38.460 0.303 0.000 1.245 36 Y HN 0.359 nan 8.280 nan 0.000 0.461 37 Y N 2.160 122.611 120.300 0.252 0.000 2.409 37 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 37 Y C -0.903 175.005 175.900 0.013 0.000 1.033 37 Y CA -0.954 57.104 58.100 -0.070 0.000 1.094 37 Y CB 1.623 39.959 38.460 -0.206 0.000 1.210 37 Y HN 0.671 nan 8.280 nan 0.000 0.456 38 Q N 6.053 125.346 119.800 -0.846 0.000 2.274 38 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 38 Q C -1.496 173.969 176.000 -0.891 0.000 1.015 38 Q CA -1.014 54.388 55.803 -0.670 0.000 0.775 38 Q CB 1.419 30.039 28.738 -0.196 0.000 1.256 38 Q HN 0.874 nan 8.270 nan 0.000 0.442 39 R N 5.216 125.316 120.500 -0.666 0.000 2.202 39 R HA 0.400 4.740 4.340 -0.000 0.000 0.334 39 R C -2.273 173.939 176.300 -0.147 0.000 1.036 39 R CA -1.614 54.303 56.100 -0.305 0.000 0.878 39 R CB 0.703 30.962 30.300 -0.068 0.000 1.067 39 R HN 0.376 nan 8.270 nan 0.000 0.457 40 P HA -0.062 nan 4.420 nan 0.000 0.261 40 P C 0.444 177.727 177.300 -0.027 0.000 1.173 40 P CA 1.271 64.343 63.100 -0.046 0.000 0.760 40 P CB 0.856 32.550 31.700 -0.011 0.000 0.783 41 G N 2.110 110.892 108.800 -0.030 0.000 2.850 41 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.207 41 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.207 41 G C -0.045 174.836 174.900 -0.032 0.000 1.302 41 G CA -0.401 44.686 45.100 -0.021 0.000 0.832 41 G HN 0.562 nan 8.290 nan 0.000 0.543 42 Q N 1.240 121.015 119.800 -0.042 0.000 2.249 42 Q HA 0.676 5.016 4.340 -0.000 0.000 0.226 42 Q C 0.209 176.176 176.000 -0.056 0.000 0.983 42 Q CA -0.166 55.614 55.803 -0.037 0.000 0.930 42 Q CB 1.009 29.732 28.738 -0.025 0.000 1.193 42 Q HN 0.375 nan 8.270 nan 0.000 0.508 43 S N 1.875 117.554 115.700 -0.036 0.000 2.576 43 S HA 0.265 4.734 4.470 -0.000 0.000 0.276 43 S C -2.124 172.455 174.600 -0.036 0.000 1.339 43 S CA -0.781 57.394 58.200 -0.042 0.000 1.039 43 S CB 0.102 63.293 63.200 -0.015 0.000 0.902 43 S HN 0.332 nan 8.310 nan 0.000 0.516 44 P HA 0.134 nan 4.420 nan 0.000 0.266 44 P C -1.214 176.167 177.300 0.135 0.000 1.193 44 P CA -0.098 63.003 63.100 0.001 0.000 0.770 44 P CB 0.383 32.031 31.700 -0.087 0.000 0.836 45 V N 3.962 124.015 119.914 0.233 0.000 2.540 45 V HA 0.234 4.354 4.120 -0.000 0.000 0.302 45 V C -0.114 176.165 176.094 0.309 0.000 1.035 45 V CA -0.831 61.623 62.300 0.257 0.000 0.873 45 V CB 1.767 33.742 31.823 0.254 0.000 0.992 45 V HN 0.368 nan 8.190 nan 0.000 0.428 46 L N 5.690 127.051 121.223 0.231 0.000 2.361 46 L HA 0.378 4.717 4.340 -0.000 0.000 0.278 46 L C 0.480 177.393 176.870 0.071 0.000 1.113 46 L CA 0.715 55.580 54.840 0.043 0.000 0.849 46 L CB 0.534 42.613 42.059 0.032 0.000 1.155 46 L HN 0.653 nan 8.230 nan 0.000 0.452 47 L N 4.694 125.956 121.223 0.065 0.000 2.575 47 L HA 0.417 4.757 4.340 -0.000 0.000 0.228 47 L C 0.112 177.033 176.870 0.084 0.000 1.075 47 L CA -0.007 54.896 54.840 0.104 0.000 0.867 47 L CB 0.063 42.216 42.059 0.158 0.000 1.097 47 L HN 0.610 nan 8.230 nan 0.000 0.485 48 M N -0.057 119.600 119.600 0.094 0.000 2.365 48 M HA 0.411 4.891 4.480 -0.000 0.000 0.288 48 M C -1.776 174.582 176.300 0.096 0.000 1.152 48 M CA -0.659 54.687 55.300 0.077 0.000 0.948 48 M CB 1.823 34.558 32.600 0.223 0.000 1.729 48 M HN 0.113 nan 8.290 nan 0.000 0.487 49 Y N 0.440 120.709 120.300 -0.051 0.000 2.644 49 Y HA 0.618 5.168 4.550 -0.000 0.000 0.338 49 Y C -0.133 175.659 175.900 -0.181 0.000 1.119 49 Y CA -1.147 56.904 58.100 -0.083 0.000 1.060 49 Y CB 1.187 39.592 38.460 -0.093 0.000 1.294 49 Y HN 0.834 nan 8.280 nan 0.000 0.472 50 Q N 2.469 122.242 119.800 -0.045 0.000 2.416 50 Q HA -0.323 4.017 4.340 -0.000 0.000 0.319 50 Q C -0.331 175.533 176.000 -0.227 0.000 1.318 50 Q CA 1.400 57.027 55.803 -0.293 0.000 0.915 50 Q CB -1.160 27.254 28.738 -0.540 0.000 1.184 50 Q HN 1.050 nan 8.270 nan 0.000 0.444 51 D N -2.496 117.923 120.400 0.031 0.000 3.475 51 D HA -0.299 4.341 4.640 -0.000 0.000 0.191 51 D C 0.572 176.979 176.300 0.179 0.000 1.523 51 D CA 2.541 56.654 54.000 0.187 0.000 2.228 51 D CB -1.505 39.491 40.800 0.327 0.000 1.310 51 D HN 0.619 nan 8.370 nan 0.000 0.413 52 F N -0.454 119.479 119.950 -0.028 0.000 2.871 52 F HA 0.440 4.967 4.527 -0.000 0.000 0.344 52 F C 0.162 175.869 175.800 -0.155 0.000 1.078 52 F CA -0.760 57.208 58.000 -0.055 0.000 1.149 52 F CB 0.327 39.309 39.000 -0.031 0.000 1.087 52 F HN -0.274 nan 8.300 nan 0.000 0.557 53 K N 2.617 122.512 120.400 -0.841 0.000 2.227 53 K HA 0.427 4.747 4.320 -0.000 0.000 0.280 53 K C -0.260 175.947 176.600 -0.654 0.000 1.041 53 K CA -0.468 55.313 56.287 -0.844 0.000 0.905 53 K CB 1.155 32.827 32.500 -1.380 0.000 1.068 53 K HN 0.129 nan 8.250 nan 0.000 0.470 54 R N 3.540 123.871 120.500 -0.281 0.000 2.308 54 R HA 0.211 4.550 4.340 -0.000 0.000 0.305 54 R C -2.274 174.051 176.300 0.041 0.000 1.053 54 R CA -1.893 54.152 56.100 -0.092 0.000 0.957 54 R CB 0.400 30.684 30.300 -0.027 0.000 1.022 54 R HN 0.370 nan 8.270 nan 0.000 0.461 55 P HA -0.001 nan 4.420 nan 0.000 0.269 55 P C -0.646 176.720 177.300 0.110 0.000 1.209 55 P CA -0.038 63.193 63.100 0.219 0.000 0.776 55 P CB 0.623 32.429 31.700 0.176 0.000 0.876 56 S N 1.295 117.047 115.700 0.088 0.000 2.573 56 S HA 0.288 4.757 4.470 -0.000 0.000 0.297 56 S C 1.558 176.187 174.600 0.049 0.000 1.280 56 S CA 0.775 59.008 58.200 0.057 0.000 1.061 56 S CB -0.386 62.841 63.200 0.044 0.000 0.812 56 S HN 0.955 nan 8.310 nan 0.000 0.500 57 G N 1.524 110.347 108.800 0.038 0.000 2.308 57 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.221 57 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.221 57 G C 0.084 175.002 174.900 0.030 0.000 1.032 57 G CA -0.309 44.811 45.100 0.034 0.000 0.623 57 G HN 0.622 nan 8.290 nan 0.000 0.506 58 I N 4.151 124.742 120.570 0.035 0.000 2.517 58 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 58 I C -1.389 174.735 176.117 0.011 0.000 1.106 58 I CA -2.028 59.287 61.300 0.025 0.000 1.402 58 I CB -0.040 37.980 38.000 0.034 0.000 1.399 58 I HN 0.082 nan 8.210 nan 0.000 0.535 59 P HA 0.096 nan 4.420 nan 0.000 0.272 59 P C 0.535 177.829 177.300 -0.011 0.000 1.230 59 P CA -0.297 62.800 63.100 -0.006 0.000 0.788 59 P CB 0.695 32.387 31.700 -0.013 0.000 0.949 60 E N 2.539 122.734 120.200 -0.009 0.000 2.347 60 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 60 E C 1.518 178.105 176.600 -0.021 0.000 1.008 60 E CA 0.310 56.703 56.400 -0.011 0.000 0.852 60 E CB -0.326 29.371 29.700 -0.006 0.000 0.783 60 E HN 0.402 nan 8.360 nan 0.000 0.505 61 R N 0.635 121.119 120.500 -0.026 0.000 2.293 61 R HA -0.027 4.313 4.340 -0.000 0.000 0.219 61 R C -0.152 176.115 176.300 -0.054 0.000 1.091 61 R CA 0.398 56.475 56.100 -0.037 0.000 1.004 61 R CB -0.442 29.836 30.300 -0.036 0.000 0.865 61 R HN 0.097 nan 8.270 nan 0.000 0.469 62 L N 1.991 123.183 121.223 -0.052 0.000 2.275 62 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 62 L C -0.129 176.703 176.870 -0.063 0.000 1.046 62 L CA -0.050 54.746 54.840 -0.073 0.000 0.805 62 L CB 1.849 43.872 42.059 -0.059 0.000 1.193 62 L HN 0.245 nan 8.230 nan 0.000 0.426 63 S N 0.887 116.536 115.700 -0.085 0.000 2.588 63 S HA 0.967 5.437 4.470 -0.000 0.000 0.275 63 S C -0.453 174.104 174.600 -0.072 0.000 1.130 63 S CA -0.623 57.547 58.200 -0.050 0.000 0.855 63 S CB 1.867 65.054 63.200 -0.023 0.000 1.116 63 S HN 0.728 nan 8.310 nan 0.000 0.472 64 G N 0.322 109.128 108.800 0.010 0.000 2.482 64 G HA2 0.716 4.676 3.960 -0.000 0.000 0.317 64 G HA3 0.716 4.676 3.960 -0.000 0.000 0.317 64 G C -0.706 174.278 174.900 0.141 0.000 1.241 64 G CA -0.603 44.531 45.100 0.057 0.000 0.967 64 G HN 1.404 nan 8.290 nan 0.000 0.482 65 S N 0.169 115.956 115.700 0.146 0.000 2.685 65 S HA 0.841 5.311 4.470 -0.000 0.000 0.282 65 S C -0.814 173.891 174.600 0.174 0.000 1.159 65 S CA -0.985 57.297 58.200 0.137 0.000 0.833 65 S CB 2.614 65.850 63.200 0.061 0.000 1.151 65 S HN 0.718 nan 8.310 nan 0.000 0.485 66 K N -0.475 120.008 120.400 0.138 0.000 2.466 66 K HA 0.759 5.079 4.320 -0.000 0.000 0.260 66 K C -1.728 174.923 176.600 0.085 0.000 1.011 66 K CA -0.569 55.799 56.287 0.135 0.000 0.871 66 K CB 2.154 34.749 32.500 0.158 0.000 1.404 66 K HN 0.811 nan 8.250 nan 0.000 0.450 67 S N 0.968 116.715 115.700 0.077 0.000 2.194 67 S HA 0.460 4.930 4.470 -0.000 0.000 0.249 67 S C -0.292 174.336 174.600 0.047 0.000 0.777 67 S CA 0.271 58.502 58.200 0.051 0.000 0.947 67 S CB -0.275 62.950 63.200 0.042 0.000 1.282 67 S HN 1.200 nan 8.310 nan 0.000 0.383 68 G N 4.779 113.602 108.800 0.037 0.000 2.498 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 68 G C 0.068 174.989 174.900 0.034 0.000 1.170 68 G CA 0.216 45.333 45.100 0.029 0.000 0.944 68 G HN 0.762 nan 8.290 nan 0.000 0.567 69 K N 0.570 120.991 120.400 0.034 0.000 2.469 69 K HA 0.368 4.688 4.320 -0.000 0.000 0.201 69 K C 0.468 177.110 176.600 0.069 0.000 1.028 69 K CA 0.691 57.001 56.287 0.039 0.000 1.170 69 K CB 0.512 33.027 32.500 0.026 0.000 0.874 69 K HN 0.416 nan 8.250 nan 0.000 0.507 70 T N 0.397 114.999 114.554 0.080 0.000 2.792 70 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 70 T C -1.109 173.677 174.700 0.142 0.000 0.990 70 T CA -0.691 61.473 62.100 0.107 0.000 0.960 70 T CB 1.085 70.009 68.868 0.093 0.000 0.939 70 T HN 0.169 nan 8.240 nan 0.000 0.439 71 A N 3.843 126.779 122.820 0.193 0.000 2.303 71 A HA 0.775 5.095 4.320 -0.000 0.000 0.317 71 A C 0.055 177.881 177.584 0.404 0.000 1.149 71 A CA -0.493 51.722 52.037 0.296 0.000 0.822 71 A CB 0.895 20.082 19.000 0.311 0.000 1.131 71 A HN 0.779 nan 8.150 nan 0.000 0.493 72 T N 1.837 116.598 114.554 0.345 0.000 2.886 72 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 72 T C -1.148 173.510 174.700 -0.069 0.000 1.012 72 T CA -0.268 61.935 62.100 0.172 0.000 0.982 72 T CB 1.189 70.097 68.868 0.067 0.000 1.018 72 T HN 0.609 nan 8.240 nan 0.000 0.451 73 L N 2.861 123.791 121.223 -0.489 0.000 2.322 73 L HA 0.758 5.098 4.340 -0.000 0.000 0.281 73 L C -0.512 176.077 176.870 -0.469 0.000 1.014 73 L CA 0.146 54.526 54.840 -0.766 0.000 0.815 73 L CB 1.790 42.872 42.059 -1.628 0.000 1.247 73 L HN 0.617 nan 8.230 nan 0.000 0.421 74 T N 6.512 120.870 114.554 -0.326 0.000 2.809 74 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 74 T C -0.456 174.122 174.700 -0.203 0.000 0.992 74 T CA -0.073 61.894 62.100 -0.222 0.000 0.957 74 T CB 0.555 69.341 68.868 -0.137 0.000 0.942 74 T HN 0.418 nan 8.240 nan 0.000 0.439 75 I N 3.535 123.985 120.570 -0.201 0.000 2.355 75 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 75 I C 0.461 176.512 176.117 -0.109 0.000 0.999 75 I CA -0.649 60.555 61.300 -0.160 0.000 1.163 75 I CB 1.539 39.424 38.000 -0.193 0.000 1.316 75 I HN 0.565 nan 8.210 nan 0.000 0.454 76 S N 4.031 119.682 115.700 -0.081 0.000 2.509 76 S HA 0.715 5.185 4.470 -0.000 0.000 0.297 76 S C 0.635 175.208 174.600 -0.045 0.000 1.118 76 S CA -0.022 58.142 58.200 -0.060 0.000 1.074 76 S CB 1.719 64.888 63.200 -0.051 0.000 1.038 76 S HN 1.198 nan 8.310 nan 0.000 0.498 77 G N 2.310 111.089 108.800 -0.035 0.000 2.314 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 77 G C 0.168 175.055 174.900 -0.022 0.000 1.059 77 G CA 0.252 45.338 45.100 -0.024 0.000 0.982 77 G HN 1.690 nan 8.290 nan 0.000 0.505 78 T N -2.439 112.101 114.554 -0.024 0.000 2.868 78 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 78 T C 0.149 174.850 174.700 0.001 0.000 1.028 78 T CA 0.053 62.142 62.100 -0.018 0.000 1.059 78 T CB 2.187 71.040 68.868 -0.025 0.000 0.991 78 T HN 0.401 nan 8.240 nan 0.000 0.531 79 Q N 0.640 120.447 119.800 0.012 0.000 2.943 79 Q HA 0.413 4.753 4.340 -0.000 0.000 0.328 79 Q C 1.575 177.603 176.000 0.047 0.000 0.934 79 Q CA -0.587 55.232 55.803 0.026 0.000 0.782 79 Q CB 1.260 30.009 28.738 0.018 0.000 1.470 79 Q HN 0.815 nan 8.270 nan 0.000 0.503 80 S N -0.225 115.510 115.700 0.057 0.000 2.387 80 S HA -0.023 4.446 4.470 -0.000 0.000 0.226 80 S C 1.855 176.511 174.600 0.093 0.000 1.026 80 S CA 0.829 59.080 58.200 0.084 0.000 0.972 80 S CB -0.189 63.062 63.200 0.085 0.000 0.814 80 S HN 0.471 nan 8.310 nan 0.000 0.477 81 L N 1.662 122.927 121.223 0.070 0.000 2.450 81 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 81 L C 1.410 178.315 176.870 0.058 0.000 1.149 81 L CA 0.825 55.707 54.840 0.071 0.000 0.816 81 L CB -0.548 41.537 42.059 0.042 0.000 0.932 81 L HN 0.252 nan 8.230 nan 0.000 0.449 82 D N -0.164 120.264 120.400 0.047 0.000 2.347 82 D HA -0.035 4.605 4.640 -0.000 0.000 0.215 82 D C 0.698 177.130 176.300 0.220 0.000 0.976 82 D CA 0.373 54.396 54.000 0.038 0.000 0.884 82 D CB 0.111 40.935 40.800 0.040 0.000 0.915 82 D HN 0.420 nan 8.370 nan 0.000 0.526 83 E N 0.425 120.761 120.200 0.226 0.000 2.415 83 E HA 0.341 4.690 4.350 -0.000 0.000 0.262 83 E C 0.824 177.640 176.600 0.360 0.000 1.038 83 E CA 0.253 56.812 56.400 0.266 0.000 0.921 83 E CB 0.926 30.738 29.700 0.187 0.000 0.950 83 E HN 0.187 nan 8.360 nan 0.000 0.438 84 G N 2.418 111.390 108.800 0.288 0.000 2.278 84 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.265 84 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.265 84 G C -1.607 173.342 174.900 0.082 0.000 1.329 84 G CA -0.854 44.314 45.100 0.112 0.000 1.017 84 G HN 0.498 nan 8.290 nan 0.000 0.472 85 D N -0.123 120.187 120.400 -0.150 0.000 2.252 85 D HA 0.636 5.276 4.640 -0.000 0.000 0.245 85 D C -1.269 174.898 176.300 -0.221 0.000 1.009 85 D CA 0.145 54.077 54.000 -0.114 0.000 0.870 85 D CB 1.947 42.677 40.800 -0.116 0.000 1.251 85 D HN 0.274 nan 8.370 nan 0.000 0.460 86 Y N 0.692 120.928 120.300 -0.106 0.000 2.406 86 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 86 Y C -0.772 175.155 175.900 0.045 0.000 0.975 86 Y CA -0.833 57.369 58.100 0.170 0.000 1.056 86 Y CB 1.471 40.079 38.460 0.247 0.000 1.210 86 Y HN 0.225 nan 8.280 nan 0.000 0.448 87 Y N 1.491 122.125 120.300 0.557 0.000 2.425 87 Y HA 0.563 5.112 4.550 -0.000 0.000 0.344 87 Y C 0.034 176.129 175.900 0.325 0.000 0.969 87 Y CA -1.629 56.713 58.100 0.403 0.000 1.052 87 Y CB 1.355 39.981 38.460 0.277 0.000 1.215 87 Y HN 0.730 nan 8.280 nan 0.000 0.451 88 c N 1.446 120.024 118.600 -0.037 0.000 2.370 88 c HA 0.887 5.456 4.570 -0.000 0.000 0.354 88 c C -0.476 173.571 174.090 -0.072 0.000 1.218 88 c CA -0.709 55.293 56.329 -0.545 0.000 2.154 88 c CB 0.206 42.022 42.510 -1.157 0.000 2.391 88 c HN 0.933 nan 8.230 nan 0.000 0.540 89 Q N 2.522 122.257 119.800 -0.108 0.000 2.451 89 Q HA 0.912 5.252 4.340 -0.000 0.000 0.281 89 Q C -0.863 174.995 176.000 -0.235 0.000 1.099 89 Q CA -0.502 55.119 55.803 -0.302 0.000 0.806 89 Q CB 1.968 30.289 28.738 -0.694 0.000 1.419 89 Q HN 1.361 nan 8.270 nan 0.000 0.427 90 A N 0.417 123.065 122.820 -0.287 0.000 2.567 90 A HA 0.841 5.161 4.320 -0.000 0.000 0.289 90 A C -1.956 175.521 177.584 -0.178 0.000 1.177 90 A CA -0.896 51.106 52.037 -0.058 0.000 0.694 90 A CB 0.860 19.901 19.000 0.068 0.000 1.292 90 A HN 0.668 nan 8.150 nan 0.000 0.425 91 W N -0.333 120.950 121.300 -0.029 0.000 2.655 91 W HA 0.649 5.309 4.660 -0.000 0.000 0.358 91 W C -0.631 175.913 176.519 0.042 0.000 1.100 91 W CA 0.171 57.496 57.345 -0.034 0.000 1.195 91 W CB 1.384 30.839 29.460 -0.008 0.000 1.403 91 W HN 0.638 nan 8.180 nan 0.000 0.589 92 D N 0.261 120.829 120.400 0.280 0.000 2.738 92 D HA 0.630 5.270 4.640 -0.000 0.000 0.237 92 D C -1.454 174.972 176.300 0.210 0.000 1.123 92 D CA -0.612 53.540 54.000 0.253 0.000 0.856 92 D CB 1.997 42.904 40.800 0.178 0.000 1.552 92 D HN 0.395 nan 8.370 nan 0.000 0.480 93 A N 2.152 125.066 122.820 0.156 0.000 2.304 93 A HA 0.535 4.855 4.320 -0.000 0.000 0.314 93 A C 0.393 178.025 177.584 0.080 0.000 1.187 93 A CA -0.422 51.676 52.037 0.102 0.000 0.810 93 A CB 1.463 20.498 19.000 0.058 0.000 1.183 93 A HN 0.410 nan 8.150 nan 0.000 0.487 94 S N 1.691 117.432 115.700 0.068 0.000 2.527 94 S HA 0.272 4.742 4.470 -0.000 0.000 0.227 94 S C 1.262 175.884 174.600 0.036 0.000 1.059 94 S CA 0.549 58.781 58.200 0.052 0.000 0.919 94 S CB -0.119 63.112 63.200 0.051 0.000 0.805 94 S HN 1.742 nan 8.310 nan 0.000 0.500 95 G N 2.976 111.780 108.800 0.005 0.000 2.938 95 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.324 95 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.324 95 G C -0.247 174.660 174.900 0.011 0.000 0.220 95 G CA 0.502 45.606 45.100 0.008 0.000 1.222 95 G HN 0.345 nan 8.290 nan 0.000 0.274 96 T N 4.644 119.205 114.554 0.012 0.000 2.771 96 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 96 T C 0.515 175.232 174.700 0.029 0.000 0.954 96 T CA -0.563 61.547 62.100 0.017 0.000 1.045 96 T CB 1.448 70.322 68.868 0.011 0.000 0.917 96 T HN 0.370 nan 8.240 nan 0.000 0.484 97 K N 3.765 124.187 120.400 0.036 0.000 2.276 97 K HA 0.361 4.681 4.320 -0.000 0.000 0.285 97 K C -0.190 176.454 176.600 0.074 0.000 1.062 97 K CA -0.271 56.045 56.287 0.048 0.000 0.918 97 K CB 0.669 33.192 32.500 0.039 0.000 1.055 97 K HN 0.561 nan 8.250 nan 0.000 0.477 98 L N 2.116 123.401 121.223 0.103 0.000 2.357 98 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 98 L C 0.362 177.326 176.870 0.157 0.000 1.080 98 L CA -0.418 54.533 54.840 0.184 0.000 0.803 98 L CB 1.448 43.673 42.059 0.276 0.000 1.174 98 L HN 0.464 nan 8.230 nan 0.000 0.443 99 T N 1.127 115.783 114.554 0.171 0.000 2.991 99 T HA 0.326 4.676 4.350 -0.000 0.000 0.303 99 T C -0.514 174.072 174.700 -0.191 0.000 1.015 99 T CA -0.426 61.674 62.100 -0.001 0.000 1.007 99 T CB 2.061 70.915 68.868 -0.025 0.000 1.034 99 T HN 0.151 nan 8.240 nan 0.000 0.446 100 V N 5.011 124.660 119.914 -0.442 0.000 2.432 100 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 100 V C -0.074 175.664 176.094 -0.593 0.000 1.046 100 V CA -0.500 61.302 62.300 -0.830 0.000 0.945 100 V CB 0.517 31.795 31.823 -0.908 0.000 0.992 100 V HN 0.672 nan 8.190 nan 0.000 0.471 101 L N 5.937 126.774 121.223 -0.644 0.000 2.307 101 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 101 L C -0.728 175.823 176.870 -0.533 0.000 1.023 101 L CA -0.158 54.401 54.840 -0.468 0.000 0.810 101 L CB 1.310 43.098 42.059 -0.453 0.000 1.231 101 L HN 0.441 nan 8.230 nan 0.000 0.423 102 F N 0.376 120.206 119.950 -0.201 0.000 2.508 102 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 102 F C 1.090 176.859 175.800 -0.050 0.000 1.090 102 F CA -0.571 57.353 58.000 -0.127 0.000 0.945 102 F CB 1.942 40.856 39.000 -0.142 0.000 1.156 102 F HN 0.496 nan 8.300 nan 0.000 0.463 103 G N 1.152 110.081 108.800 0.215 0.000 2.699 103 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.246 103 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.246 103 G C 0.370 175.406 174.900 0.227 0.000 1.219 103 G CA -0.323 44.870 45.100 0.155 0.000 0.866 103 G HN 0.685 nan 8.290 nan 0.000 0.572 104 D N -0.085 120.393 120.400 0.130 0.000 2.269 104 D HA 0.201 4.841 4.640 -0.000 0.000 0.208 104 D C 1.670 178.010 176.300 0.066 0.000 0.963 104 D CA 1.623 55.691 54.000 0.113 0.000 0.864 104 D CB 0.125 40.959 40.800 0.057 0.000 0.936 104 D HN 0.914 nan 8.370 nan 0.000 0.505 105 G N 0.270 109.029 108.800 -0.070 0.000 2.500 105 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.209 105 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.209 105 G C -0.834 173.963 174.900 -0.172 0.000 1.283 105 G CA -0.496 44.334 45.100 -0.450 0.000 0.960 105 G HN 0.314 nan 8.290 nan 0.000 0.528 106 R N -0.984 119.535 120.500 0.032 0.000 2.515 106 R HA 0.660 4.999 4.340 -0.000 0.000 0.291 106 R C -1.295 175.058 176.300 0.089 0.000 1.046 106 R CA -0.760 55.378 56.100 0.063 0.000 0.914 106 R CB 1.208 31.518 30.300 0.017 0.000 1.191 106 R HN 1.173 nan 8.270 nan 0.000 0.435 107 L N 4.314 125.646 121.223 0.182 0.000 2.295 107 L HA 0.487 4.826 4.340 -0.000 0.000 0.288 107 L C -0.920 176.011 176.870 0.103 0.000 1.079 107 L CA 0.479 55.404 54.840 0.143 0.000 0.830 107 L CB 1.013 43.217 42.059 0.242 0.000 1.200 107 L HN 0.774 nan 8.230 nan 0.000 0.438 108 T N 3.916 118.491 114.554 0.036 0.000 2.744 108 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 108 T C -0.144 174.572 174.700 0.027 0.000 0.957 108 T CA -0.500 61.604 62.100 0.007 0.000 1.002 108 T CB 1.359 70.186 68.868 -0.069 0.000 0.919 108 T HN 0.259 nan 8.240 nan 0.000 0.468 109 V N 5.360 125.314 119.914 0.068 0.000 2.293 109 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 109 V C 0.229 176.413 176.094 0.150 0.000 1.021 109 V CA -0.777 61.576 62.300 0.088 0.000 0.815 109 V CB 0.698 32.575 31.823 0.089 0.000 1.025 109 V HN 0.815 nan 8.190 nan 0.000 0.448 110 L N 5.062 126.376 121.223 0.151 0.000 2.617 110 L HA 0.215 4.555 4.340 -0.000 0.000 0.282 110 L C 1.580 178.581 176.870 0.217 0.000 1.174 110 L CA 0.289 55.291 54.840 0.269 0.000 1.016 110 L CB -0.152 42.026 42.059 0.198 0.000 1.337 110 L HN 0.730 nan 8.230 nan 0.000 0.460 111 G N 2.955 111.891 108.800 0.226 0.000 3.088 111 G HA2 0.098 4.058 3.960 -0.000 0.000 0.217 111 G HA3 0.098 4.058 3.960 -0.000 0.000 0.217 111 G C 0.361 175.242 174.900 -0.031 0.000 1.159 111 G CA -0.004 45.147 45.100 0.084 0.000 0.760 111 G HN 0.646 nan 8.290 nan 0.000 0.550 112 Q N -0.355 119.354 119.800 -0.153 0.000 2.511 112 Q HA 0.590 4.929 4.340 -0.000 0.000 0.289 112 Q C -3.291 172.574 176.000 -0.225 0.000 1.021 112 Q CA -1.953 53.677 55.803 -0.287 0.000 0.785 112 Q CB 1.927 30.361 28.738 -0.506 0.000 1.472 112 Q HN -0.088 nan 8.270 nan 0.000 0.411 113 P HA 0.160 nan 4.420 nan 0.000 0.276 113 P C -1.092 176.281 177.300 0.121 0.000 1.244 113 P CA -0.566 62.550 63.100 0.026 0.000 0.801 113 P CB 0.647 32.358 31.700 0.019 0.000 1.006 114 K N 0.860 121.392 120.400 0.221 0.000 2.561 114 K HA 0.294 4.613 4.320 -0.000 0.000 0.280 114 K C -0.675 176.088 176.600 0.271 0.000 0.975 114 K CA 0.161 56.632 56.287 0.307 0.000 1.024 114 K CB -0.230 32.383 32.500 0.188 0.000 0.883 114 K HN 0.568 nan 8.250 nan 0.000 0.496 115 A N 3.223 126.269 122.820 0.378 0.000 2.375 115 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 115 A C -0.764 176.996 177.584 0.293 0.000 1.066 115 A CA -0.596 51.606 52.037 0.275 0.000 0.722 115 A CB 1.422 20.557 19.000 0.225 0.000 1.206 115 A HN 0.841 nan 8.150 nan 0.000 0.435 116 A N 3.891 126.834 122.820 0.205 0.000 2.386 116 A HA 0.702 5.021 4.320 -0.000 0.000 0.248 116 A C -2.308 175.302 177.584 0.044 0.000 1.082 116 A CA -1.029 51.092 52.037 0.140 0.000 0.789 116 A CB -0.449 18.629 19.000 0.130 0.000 1.025 116 A HN 0.563 nan 8.150 nan 0.000 0.490 117 P HA 0.346 nan 4.420 nan 0.000 0.274 117 P C -0.529 176.801 177.300 0.049 0.000 1.256 117 P CA -0.332 62.793 63.100 0.040 0.000 0.795 117 P CB 0.770 32.424 31.700 -0.077 0.000 1.038 118 S N -0.376 115.367 115.700 0.072 0.000 2.594 118 S HA 0.490 4.960 4.470 -0.000 0.000 0.296 118 S C -0.389 174.228 174.600 0.027 0.000 1.124 118 S CA -0.540 57.679 58.200 0.032 0.000 1.011 118 S CB 0.728 63.944 63.200 0.027 0.000 1.016 118 S HN 0.130 nan 8.310 nan 0.000 0.485 119 V N 2.372 122.280 119.914 -0.010 0.000 3.096 119 V HA 0.831 4.951 4.120 -0.000 0.000 0.319 119 V C -0.057 176.001 176.094 -0.060 0.000 1.082 119 V CA -0.638 61.644 62.300 -0.031 0.000 1.022 119 V CB 1.937 33.719 31.823 -0.067 0.000 1.103 119 V HN 0.885 nan 8.190 nan 0.000 0.455 120 T N 2.515 117.017 114.554 -0.086 0.000 3.291 120 T HA 0.453 4.803 4.350 -0.000 0.000 0.344 120 T C -1.522 173.046 174.700 -0.219 0.000 1.293 120 T CA -0.256 61.732 62.100 -0.187 0.000 1.108 120 T CB 1.535 70.286 68.868 -0.195 0.000 1.231 120 T HN 0.517 nan 8.240 nan 0.000 0.474 121 L N 3.634 124.673 121.223 -0.307 0.000 2.388 121 L HA 0.665 5.005 4.340 -0.000 0.000 0.267 121 L C -1.589 175.151 176.870 -0.216 0.000 0.995 121 L CA -0.595 54.142 54.840 -0.173 0.000 0.864 121 L CB 0.083 42.087 42.059 -0.091 0.000 1.216 121 L HN 0.592 nan 8.230 nan 0.000 0.430 122 F N 6.280 126.240 119.950 0.018 0.000 2.410 122 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 122 F C -1.724 174.056 175.800 -0.032 0.000 1.106 122 F CA -1.479 56.524 58.000 0.006 0.000 1.163 122 F CB 0.418 39.419 39.000 0.001 0.000 1.129 122 F HN 0.407 nan 8.300 nan 0.000 0.516 123 P HA 0.364 nan 4.420 nan 0.000 0.310 123 P C -2.740 174.450 177.300 -0.183 0.000 1.309 123 P CA -1.945 61.063 63.100 -0.153 0.000 0.769 123 P CB 0.042 31.710 31.700 -0.053 0.000 1.327 124 P HA 0.137 nan 4.420 nan 0.000 0.282 124 P C -0.344 176.902 177.300 -0.089 0.000 1.262 124 P CA -0.125 62.822 63.100 -0.255 0.000 0.773 124 P CB -0.109 31.363 31.700 -0.380 0.000 0.879 125 S N 1.461 117.136 115.700 -0.041 0.000 2.573 125 S HA -0.069 4.401 4.470 -0.000 0.000 0.297 125 S C 1.725 176.331 174.600 0.011 0.000 1.280 125 S CA 0.166 58.366 58.200 -0.001 0.000 1.061 125 S CB 0.132 63.323 63.200 -0.015 0.000 0.812 125 S HN 0.598 nan 8.310 nan 0.000 0.500 126 S N 2.547 118.271 115.700 0.039 0.000 2.381 126 S HA -0.323 4.147 4.470 -0.000 0.000 0.230 126 S C 1.458 176.074 174.600 0.028 0.000 1.052 126 S CA 2.079 60.307 58.200 0.047 0.000 1.068 126 S CB -0.822 62.407 63.200 0.049 0.000 0.918 126 S HN 0.821 nan 8.310 nan 0.000 0.448 127 E N 1.086 121.294 120.200 0.014 0.000 2.085 127 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 127 E C 2.160 178.757 176.600 -0.005 0.000 0.994 127 E CA 1.490 57.892 56.400 0.003 0.000 0.801 127 E CB -0.416 29.281 29.700 -0.004 0.000 0.743 127 E HN 0.780 nan 8.360 nan 0.000 0.453 128 E N 0.377 120.567 120.200 -0.016 0.000 2.051 128 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 128 E C 2.010 178.600 176.600 -0.016 0.000 0.991 128 E CA 0.859 57.242 56.400 -0.029 0.000 0.799 128 E CB -0.069 29.600 29.700 -0.053 0.000 0.748 128 E HN 0.226 nan 8.360 nan 0.000 0.449 129 L N 0.338 121.560 121.223 -0.001 0.000 2.017 129 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 129 L C 2.049 178.938 176.870 0.033 0.000 1.073 129 L CA 1.271 56.128 54.840 0.028 0.000 0.745 129 L CB -0.210 41.890 42.059 0.068 0.000 0.894 129 L HN 0.101 nan 8.230 nan 0.000 0.432 130 Q N -0.560 119.256 119.800 0.028 0.000 2.265 130 Q HA 0.168 4.508 4.340 -0.000 0.000 0.217 130 Q C 0.723 176.731 176.000 0.014 0.000 0.916 130 Q CA 0.273 56.091 55.803 0.025 0.000 0.948 130 Q CB 0.321 29.075 28.738 0.026 0.000 1.020 130 Q HN 0.429 nan 8.270 nan 0.000 0.462 131 A N -0.057 122.768 122.820 0.008 0.000 2.630 131 A HA 0.217 4.537 4.320 -0.000 0.000 0.287 131 A C 0.201 177.785 177.584 0.001 0.000 1.040 131 A CA -0.287 51.750 52.037 0.001 0.000 0.971 131 A CB -0.031 18.965 19.000 -0.007 0.000 1.241 131 A HN 0.555 nan 8.150 nan 0.000 0.558 132 N N -1.083 117.623 118.700 0.010 0.000 2.850 132 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 132 N C -0.379 175.135 175.510 0.006 0.000 1.060 132 N CA 0.876 53.934 53.050 0.014 0.000 0.825 132 N CB -0.358 38.137 38.487 0.012 0.000 1.132 132 N HN 0.266 nan 8.380 nan 0.000 0.564 133 K N 0.484 120.881 120.400 -0.006 0.000 2.185 133 K HA 0.887 5.207 4.320 -0.000 0.000 0.240 133 K C -0.404 176.176 176.600 -0.034 0.000 0.983 133 K CA -0.335 55.938 56.287 -0.023 0.000 0.873 133 K CB 1.936 34.412 32.500 -0.040 0.000 1.118 133 K HN 0.151 nan 8.250 nan 0.000 0.441 134 A N 0.468 123.253 122.820 -0.057 0.000 2.540 134 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 134 A C -1.339 176.161 177.584 -0.141 0.000 1.056 134 A CA -0.562 51.413 52.037 -0.104 0.000 0.700 134 A CB 1.331 20.289 19.000 -0.070 0.000 1.280 134 A HN 0.533 nan 8.150 nan 0.000 0.398 135 T N 2.232 116.669 114.554 -0.195 0.000 3.193 135 T HA 0.504 4.854 4.350 -0.000 0.000 0.332 135 T C -0.775 173.806 174.700 -0.198 0.000 1.208 135 T CA -0.513 61.484 62.100 -0.173 0.000 1.080 135 T CB 0.862 69.672 68.868 -0.097 0.000 1.180 135 T HN 0.603 nan 8.240 nan 0.000 0.469 136 L N 1.928 123.035 121.223 -0.194 0.000 2.344 136 L HA 0.875 5.215 4.340 -0.000 0.000 0.272 136 L C -0.575 176.352 176.870 0.095 0.000 1.035 136 L CA -1.278 53.520 54.840 -0.070 0.000 0.807 136 L CB 1.538 43.608 42.059 0.018 0.000 1.237 136 L HN 0.362 nan 8.230 nan 0.000 0.442 137 V N 1.234 121.260 119.914 0.188 0.000 2.447 137 V HA 0.209 4.329 4.120 -0.000 0.000 0.292 137 V C -0.639 175.581 176.094 0.210 0.000 1.021 137 V CA -0.519 61.862 62.300 0.135 0.000 0.850 137 V CB 1.900 33.817 31.823 0.157 0.000 1.005 137 V HN 0.887 nan 8.190 nan 0.000 0.426 138 c N 7.228 125.929 118.600 0.167 0.000 2.303 138 c HA 0.727 5.296 4.570 -0.000 0.000 0.326 138 c C -0.297 173.821 174.090 0.047 0.000 1.285 138 c CA -0.411 55.988 56.329 0.118 0.000 1.675 138 c CB -0.264 42.342 42.510 0.160 0.000 2.289 138 c HN 0.843 nan 8.230 nan 0.000 0.512 139 L N 7.649 128.912 121.223 0.066 0.000 2.372 139 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 139 L C -0.682 176.233 176.870 0.075 0.000 0.989 139 L CA -0.286 54.604 54.840 0.083 0.000 0.841 139 L CB 1.201 43.366 42.059 0.176 0.000 1.225 139 L HN 0.594 nan 8.230 nan 0.000 0.414 140 I N 2.929 123.559 120.570 0.101 0.000 2.354 140 I HA 0.501 4.670 4.170 -0.000 0.000 0.292 140 I C 0.205 176.441 176.117 0.199 0.000 0.989 140 I CA 0.032 61.427 61.300 0.158 0.000 1.188 140 I CB 1.832 39.947 38.000 0.193 0.000 1.342 140 I HN 0.607 nan 8.210 nan 0.000 0.457 141 S N 2.484 118.277 115.700 0.155 0.000 2.671 141 S HA 0.495 4.965 4.470 -0.000 0.000 0.277 141 S C -0.777 173.821 174.600 -0.003 0.000 1.165 141 S CA -0.899 57.302 58.200 0.002 0.000 0.822 141 S CB 1.761 64.956 63.200 -0.009 0.000 1.150 141 S HN 0.637 nan 8.310 nan 0.000 0.479 142 D N 0.466 120.789 120.400 -0.128 0.000 2.697 142 D HA -0.115 4.524 4.640 -0.000 0.000 0.238 142 D C -0.400 175.926 176.300 0.043 0.000 1.152 142 D CA 1.584 55.549 54.000 -0.059 0.000 0.666 142 D CB -1.562 39.236 40.800 -0.004 0.000 1.037 142 D HN 0.599 nan 8.370 nan 0.000 0.423 143 F N -1.863 118.122 119.950 0.059 0.000 2.679 143 F HA 0.813 5.340 4.527 -0.000 0.000 0.341 143 F C -0.844 175.109 175.800 0.255 0.000 1.095 143 F CA -1.297 56.718 58.000 0.026 0.000 1.004 143 F CB 1.724 40.575 39.000 -0.249 0.000 1.388 143 F HN -0.109 nan 8.300 nan 0.000 0.505 144 Y N 0.790 121.416 120.300 0.543 0.000 2.522 144 Y HA 0.361 4.911 4.550 -0.000 0.000 0.326 144 Y C -2.898 173.276 175.900 0.457 0.000 1.198 144 Y CA -1.865 56.506 58.100 0.451 0.000 1.112 144 Y CB 1.902 40.528 38.460 0.277 0.000 1.342 144 Y HN 0.506 nan 8.280 nan 0.000 0.460 145 P HA 0.174 nan 4.420 nan 0.000 0.275 145 P C -0.039 177.086 177.300 -0.292 0.000 1.270 145 P CA 0.071 62.535 63.100 -1.060 0.000 0.791 145 P CB 0.662 31.898 31.700 -0.772 0.000 1.089 146 G N -0.891 107.574 108.800 -0.559 0.000 3.343 146 G HA2 0.477 4.437 3.960 -0.000 0.000 0.264 146 G HA3 0.477 4.437 3.960 -0.000 0.000 0.264 146 G C -0.169 174.676 174.900 -0.092 0.000 0.884 146 G CA 0.089 45.026 45.100 -0.272 0.000 1.916 146 G HN 0.718 nan 8.290 nan 0.000 0.618 147 A N -0.096 122.673 122.820 -0.085 0.000 2.608 147 A HA 0.845 5.165 4.320 -0.000 0.000 0.292 147 A C -0.956 176.524 177.584 -0.173 0.000 1.066 147 A CA -0.198 51.771 52.037 -0.112 0.000 0.676 147 A CB 1.708 20.658 19.000 -0.084 0.000 1.277 147 A HN 1.759 nan 8.150 nan 0.000 0.413 148 V N -1.661 118.157 119.914 -0.159 0.000 3.098 148 V HA 0.817 4.937 4.120 -0.000 0.000 0.294 148 V C -0.428 175.616 176.094 -0.084 0.000 1.351 148 V CA -0.373 61.828 62.300 -0.164 0.000 0.999 148 V CB 1.055 32.672 31.823 -0.344 0.000 1.104 148 V HN 1.211 nan 8.190 nan 0.000 0.438 149 T N 2.393 116.911 114.554 -0.060 0.000 2.882 149 T HA 0.745 5.095 4.350 -0.000 0.000 0.287 149 T C -0.283 174.404 174.700 -0.022 0.000 1.014 149 T CA -0.508 61.577 62.100 -0.025 0.000 1.049 149 T CB 1.618 70.475 68.868 -0.019 0.000 1.001 149 T HN 1.062 nan 8.240 nan 0.000 0.525 150 V N 0.917 120.844 119.914 0.021 0.000 2.668 150 V HA 0.694 4.814 4.120 -0.000 0.000 0.304 150 V C -0.493 175.650 176.094 0.083 0.000 1.071 150 V CA -1.020 61.298 62.300 0.030 0.000 0.894 150 V CB 1.622 33.505 31.823 0.101 0.000 1.008 150 V HN 1.161 nan 8.190 nan 0.000 0.425 151 A N 3.977 126.794 122.820 -0.006 0.000 2.330 151 A HA 0.778 5.098 4.320 -0.000 0.000 0.313 151 A C -1.523 176.037 177.584 -0.040 0.000 1.124 151 A CA -0.442 51.622 52.037 0.046 0.000 0.774 151 A CB 0.761 19.768 19.000 0.013 0.000 1.198 151 A HN 0.825 nan 8.150 nan 0.000 0.465 152 W N 3.184 124.499 121.300 0.025 0.000 2.289 152 W HA 0.347 5.007 4.660 -0.000 0.000 0.342 152 W C 0.125 176.682 176.519 0.063 0.000 0.958 152 W CA -0.269 57.102 57.345 0.044 0.000 1.492 152 W CB 1.076 30.558 29.460 0.037 0.000 1.336 152 W HN 0.499 nan 8.180 nan 0.000 0.371 153 K N 3.049 123.531 120.400 0.137 0.000 2.250 153 K HA 0.426 4.746 4.320 -0.000 0.000 0.285 153 K C 0.286 176.974 176.600 0.148 0.000 1.097 153 K CA -0.340 56.011 56.287 0.108 0.000 0.913 153 K CB 0.775 33.292 32.500 0.028 0.000 1.179 153 K HN 0.374 nan 8.250 nan 0.000 0.462 154 A N 3.801 126.712 122.820 0.152 0.000 2.410 154 A HA 0.110 4.430 4.320 -0.000 0.000 0.292 154 A C 0.258 177.787 177.584 -0.092 0.000 1.232 154 A CA -0.019 52.035 52.037 0.028 0.000 0.893 154 A CB -0.296 18.705 19.000 0.002 0.000 1.131 154 A HN 0.938 nan 8.150 nan 0.000 0.530 155 D N 0.634 120.949 120.400 -0.141 0.000 4.241 155 D HA -0.310 4.330 4.640 -0.000 0.000 0.223 155 D C 1.468 177.745 176.300 -0.039 0.000 1.238 155 D CA 3.472 57.415 54.000 -0.095 0.000 2.331 155 D CB -0.952 39.801 40.800 -0.079 0.000 1.209 155 D HN 0.944 nan 8.370 nan 0.000 0.407 156 S N -3.125 112.562 115.700 -0.021 0.000 2.590 156 S HA 0.182 4.652 4.470 -0.000 0.000 0.281 156 S C 0.234 174.838 174.600 0.007 0.000 1.068 156 S CA 0.270 58.467 58.200 -0.006 0.000 1.193 156 S CB 0.479 63.675 63.200 -0.005 0.000 1.040 156 S HN 0.492 nan 8.310 nan 0.000 0.544 157 S N 3.971 119.676 115.700 0.010 0.000 2.409 157 S HA 0.533 5.003 4.470 -0.000 0.000 0.308 157 S C -2.833 171.794 174.600 0.045 0.000 1.080 157 S CA -1.312 56.903 58.200 0.025 0.000 1.081 157 S CB 0.237 63.452 63.200 0.024 0.000 1.009 157 S HN 0.237 nan 8.310 nan 0.000 0.502 158 P HA 0.076 nan 4.420 nan 0.000 0.264 158 P C -0.534 176.830 177.300 0.106 0.000 1.193 158 P CA -0.132 63.024 63.100 0.093 0.000 0.763 158 P CB 0.610 32.358 31.700 0.080 0.000 0.810 159 V N 5.699 125.705 119.914 0.153 0.000 2.394 159 V HA 0.141 4.261 4.120 -0.000 0.000 0.282 159 V C 1.537 177.705 176.094 0.124 0.000 1.031 159 V CA -0.157 62.219 62.300 0.127 0.000 0.881 159 V CB 1.361 33.264 31.823 0.133 0.000 0.982 159 V HN 0.587 nan 8.190 nan 0.000 0.451 160 K N 3.703 124.148 120.400 0.074 0.000 2.358 160 K HA 0.324 4.644 4.320 -0.000 0.000 0.200 160 K C 0.506 177.109 176.600 0.003 0.000 1.030 160 K CA 0.050 56.365 56.287 0.047 0.000 1.097 160 K CB 0.733 33.262 32.500 0.048 0.000 0.862 160 K HN 0.512 nan 8.250 nan 0.000 0.534 161 A N 1.671 124.493 122.820 0.003 0.000 2.395 161 A HA 0.491 4.810 4.320 -0.000 0.000 0.286 161 A C 0.957 178.507 177.584 -0.058 0.000 1.193 161 A CA 0.392 52.420 52.037 -0.015 0.000 0.852 161 A CB -0.604 18.400 19.000 0.007 0.000 1.118 161 A HN 0.574 nan 8.150 nan 0.000 0.524 162 G N 1.518 110.273 108.800 -0.075 0.000 2.248 162 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.263 162 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.263 162 G C -0.178 174.605 174.900 -0.196 0.000 1.082 162 G CA 0.114 45.145 45.100 -0.116 0.000 0.863 162 G HN 1.350 nan 8.290 nan 0.000 0.495 163 V N -0.167 119.637 119.914 -0.182 0.000 2.409 163 V HA 0.732 4.852 4.120 -0.000 0.000 0.291 163 V C -0.112 175.905 176.094 -0.128 0.000 1.020 163 V CA -0.668 61.468 62.300 -0.273 0.000 0.848 163 V CB 1.887 33.548 31.823 -0.269 0.000 0.990 163 V HN 0.392 nan 8.190 nan 0.000 0.430 164 E N 2.264 122.411 120.200 -0.089 0.000 2.246 164 E HA 0.699 5.049 4.350 -0.000 0.000 0.266 164 E C -0.871 175.800 176.600 0.119 0.000 0.880 164 E CA -0.186 56.232 56.400 0.030 0.000 0.762 164 E CB 2.155 31.877 29.700 0.037 0.000 1.180 164 E HN 0.711 nan 8.360 nan 0.000 0.416 165 T N 1.927 116.545 114.554 0.108 0.000 2.907 165 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 165 T C -0.610 174.160 174.700 0.116 0.000 1.043 165 T CA -0.904 61.270 62.100 0.123 0.000 1.003 165 T CB 1.440 70.376 68.868 0.113 0.000 1.084 165 T HN 0.530 nan 8.240 nan 0.000 0.483 166 T N -0.640 113.988 114.554 0.122 0.000 2.902 166 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 166 T C 0.031 174.796 174.700 0.108 0.000 1.009 166 T CA -0.712 61.456 62.100 0.114 0.000 1.051 166 T CB 0.859 69.802 68.868 0.125 0.000 0.999 166 T HN 0.392 nan 8.240 nan 0.000 0.474 167 T N 5.226 119.838 114.554 0.097 0.000 2.752 167 T HA 0.328 4.678 4.350 -0.000 0.000 0.295 167 T C -1.938 172.847 174.700 0.141 0.000 0.923 167 T CA -0.615 61.545 62.100 0.100 0.000 1.112 167 T CB 0.111 69.025 68.868 0.076 0.000 0.884 167 T HN 0.602 nan 8.240 nan 0.000 0.525 168 P HA 0.021 nan 4.420 nan 0.000 0.272 168 P C -0.544 176.930 177.300 0.290 0.000 1.210 168 P CA 0.006 63.285 63.100 0.298 0.000 0.789 168 P CB 0.325 32.266 31.700 0.402 0.000 0.849 169 S N -1.860 114.025 115.700 0.307 0.000 2.543 169 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 169 S C -0.959 173.602 174.600 -0.065 0.000 1.149 169 S CA -1.153 57.153 58.200 0.176 0.000 0.866 169 S CB 1.490 64.740 63.200 0.082 0.000 1.111 169 S HN 0.397 nan 8.310 nan 0.000 0.457 170 K N 1.171 121.397 120.400 -0.289 0.000 2.368 170 K HA 0.254 4.573 4.320 -0.000 0.000 0.282 170 K C 0.142 176.541 176.600 -0.335 0.000 1.035 170 K CA -0.093 55.815 56.287 -0.632 0.000 0.973 170 K CB 0.497 32.679 32.500 -0.530 0.000 0.957 170 K HN 0.666 nan 8.250 nan 0.000 0.474 171 Q N 0.534 120.133 119.800 -0.335 0.000 2.222 171 Q HA 0.093 4.433 4.340 -0.000 0.000 0.211 171 Q C 1.279 177.184 176.000 -0.158 0.000 1.013 171 Q CA -0.322 55.364 55.803 -0.196 0.000 0.993 171 Q CB 1.102 29.738 28.738 -0.170 0.000 1.151 171 Q HN 0.794 nan 8.270 nan 0.000 0.544 172 S N -0.029 115.607 115.700 -0.107 0.000 2.368 172 S HA -0.212 4.257 4.470 -0.000 0.000 0.225 172 S C 1.175 175.727 174.600 -0.080 0.000 1.030 172 S CA 1.669 59.821 58.200 -0.081 0.000 0.999 172 S CB -0.691 62.475 63.200 -0.057 0.000 0.844 172 S HN 0.821 nan 8.310 nan 0.000 0.459 173 N N 1.445 120.095 118.700 -0.084 0.000 2.485 173 N HA 0.059 4.799 4.740 -0.000 0.000 0.199 173 N C 0.017 175.470 175.510 -0.096 0.000 1.236 173 N CA 0.335 53.339 53.050 -0.076 0.000 0.852 173 N CB -0.675 37.775 38.487 -0.062 0.000 1.018 173 N HN 0.501 nan 8.380 nan 0.000 0.457 174 N N -0.869 117.755 118.700 -0.128 0.000 2.828 174 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 174 N C -0.918 174.494 175.510 -0.162 0.000 1.044 174 N CA 0.761 53.721 53.050 -0.150 0.000 0.851 174 N CB -0.421 38.011 38.487 -0.091 0.000 1.136 174 N HN 0.494 nan 8.380 nan 0.000 0.572 175 K N -0.205 120.098 120.400 -0.163 0.000 2.240 175 K HA 0.433 4.753 4.320 -0.000 0.000 0.237 175 K C -0.517 175.908 176.600 -0.293 0.000 1.027 175 K CA -0.344 55.895 56.287 -0.081 0.000 0.937 175 K CB 0.633 33.101 32.500 -0.054 0.000 1.171 175 K HN -0.041 nan 8.250 nan 0.000 0.479 176 Y N -0.546 119.566 120.300 -0.314 0.000 2.534 176 Y HA 0.555 5.105 4.550 -0.000 0.000 0.329 176 Y C 0.141 175.443 175.900 -0.997 0.000 1.154 176 Y CA -0.559 57.221 58.100 -0.534 0.000 1.192 176 Y CB 1.878 40.129 38.460 -0.348 0.000 1.275 176 Y HN 0.664 nan 8.280 nan 0.000 0.491 177 A N 0.370 122.910 122.820 -0.467 0.000 2.569 177 A HA 0.997 5.317 4.320 -0.000 0.000 0.290 177 A C -1.537 176.131 177.584 0.141 0.000 1.136 177 A CA -0.157 51.730 52.037 -0.250 0.000 0.710 177 A CB 1.454 20.386 19.000 -0.114 0.000 1.303 177 A HN 1.178 nan 8.150 nan 0.000 0.413 178 A N -0.521 122.444 122.820 0.241 0.000 2.566 178 A HA 0.908 5.227 4.320 -0.000 0.000 0.290 178 A C -0.587 177.085 177.584 0.146 0.000 1.071 178 A CA 0.245 52.427 52.037 0.242 0.000 0.658 178 A CB 0.645 19.849 19.000 0.340 0.000 1.285 178 A HN 2.540 nan 8.150 nan 0.000 0.427 179 S N -0.104 115.655 115.700 0.098 0.000 2.536 179 S HA 0.830 5.300 4.470 -0.000 0.000 0.271 179 S C -0.872 173.715 174.600 -0.022 0.000 1.134 179 S CA -0.120 58.079 58.200 -0.002 0.000 0.897 179 S CB 1.735 64.899 63.200 -0.060 0.000 1.094 179 S HN 1.414 nan 8.310 nan 0.000 0.473 180 S N 1.364 117.029 115.700 -0.058 0.000 2.542 180 S HA 0.803 5.273 4.470 -0.000 0.000 0.293 180 S C -1.831 172.644 174.600 -0.210 0.000 1.089 180 S CA -0.483 57.748 58.200 0.052 0.000 0.961 180 S CB 0.810 64.320 63.200 0.517 0.000 1.062 180 S HN 0.661 nan 8.310 nan 0.000 0.483 181 Y N 1.251 121.495 120.300 -0.093 0.000 2.536 181 Y HA 0.739 5.289 4.550 -0.000 0.000 0.347 181 Y C -0.606 174.813 175.900 -0.802 0.000 1.000 181 Y CA -1.067 56.851 58.100 -0.304 0.000 1.051 181 Y CB 1.509 39.852 38.460 -0.196 0.000 1.259 181 Y HN 0.449 nan 8.280 nan 0.000 0.468 182 L N 1.460 122.247 121.223 -0.726 0.000 2.406 182 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 182 L C -0.977 175.670 176.870 -0.372 0.000 0.980 182 L CA -0.357 54.049 54.840 -0.723 0.000 0.831 182 L CB 1.969 43.377 42.059 -1.085 0.000 1.253 182 L HN 0.528 nan 8.230 nan 0.000 0.406 183 S N 5.499 121.043 115.700 -0.259 0.000 2.489 183 S HA 0.761 5.231 4.470 -0.000 0.000 0.277 183 S C -0.269 174.249 174.600 -0.137 0.000 1.230 183 S CA -0.375 57.721 58.200 -0.175 0.000 1.053 183 S CB 0.427 63.547 63.200 -0.133 0.000 0.955 183 S HN 0.550 nan 8.310 nan 0.000 0.488 184 L N 1.917 123.076 121.223 -0.106 0.000 2.256 184 L HA 0.638 4.978 4.340 -0.000 0.000 0.261 184 L C 0.586 177.470 176.870 0.024 0.000 1.022 184 L CA -1.132 53.701 54.840 -0.011 0.000 0.828 184 L CB 1.536 43.620 42.059 0.041 0.000 1.374 184 L HN 0.549 nan 8.230 nan 0.000 0.436 185 T N -3.608 110.996 114.554 0.084 0.000 2.922 185 T HA 0.311 4.661 4.350 -0.000 0.000 0.285 185 T C -2.187 172.596 174.700 0.139 0.000 1.005 185 T CA -1.911 60.239 62.100 0.083 0.000 1.061 185 T CB 1.260 70.175 68.868 0.078 0.000 1.007 185 T HN 0.324 nan 8.240 nan 0.000 0.502 186 P HA -0.015 nan 4.420 nan 0.000 0.234 186 P C 0.782 178.192 177.300 0.185 0.000 1.162 186 P CA 0.766 63.969 63.100 0.171 0.000 0.759 186 P CB 0.115 31.884 31.700 0.114 0.000 0.813 187 E N -0.184 120.108 120.200 0.153 0.000 2.021 187 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 187 E C 1.943 178.650 176.600 0.178 0.000 0.971 187 E CA 0.818 57.295 56.400 0.128 0.000 0.825 187 E CB -0.551 29.204 29.700 0.091 0.000 0.788 187 E HN 0.251 nan 8.360 nan 0.000 0.460 188 Q N 0.305 120.248 119.800 0.238 0.000 2.443 188 Q HA -0.173 4.166 4.340 -0.000 0.000 0.213 188 Q C 1.694 178.054 176.000 0.599 0.000 0.982 188 Q CA 0.958 56.989 55.803 0.380 0.000 0.894 188 Q CB -0.222 28.790 28.738 0.456 0.000 0.947 188 Q HN 0.482 nan 8.270 nan 0.000 0.480 189 W N 1.925 123.395 121.300 0.283 0.000 2.378 189 W HA -0.167 4.493 4.660 -0.000 0.000 0.313 189 W C 1.895 178.587 176.519 0.288 0.000 1.197 189 W CA 1.002 58.538 57.345 0.318 0.000 1.304 189 W CB -0.037 29.520 29.460 0.162 0.000 1.148 189 W HN 0.017 nan 8.180 nan 0.000 0.494 190 K N 1.169 121.525 120.400 -0.073 0.000 2.057 190 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 190 K C 1.720 178.194 176.600 -0.209 0.000 1.050 190 K CA 1.782 57.911 56.287 -0.262 0.000 0.935 190 K CB -0.732 31.705 32.500 -0.106 0.000 0.715 190 K HN 0.147 nan 8.250 nan 0.000 0.439 191 S N 0.623 116.238 115.700 -0.142 0.000 2.967 191 S HA 0.053 4.523 4.470 -0.000 0.000 0.254 191 S C -0.514 173.719 174.600 -0.611 0.000 1.089 191 S CA -0.441 57.582 58.200 -0.294 0.000 1.183 191 S CB -0.601 62.431 63.200 -0.279 0.000 0.848 191 S HN 0.308 nan 8.310 nan 0.000 0.477 192 H N -1.757 117.209 119.070 -0.172 0.000 2.990 192 H HA 0.539 5.094 4.556 -0.000 0.000 0.343 192 H C 0.236 175.391 175.328 -0.288 0.000 1.270 192 H CA -1.093 54.797 56.048 -0.262 0.000 1.118 192 H CB 1.070 30.550 29.762 -0.470 0.000 1.861 192 H HN -0.040 nan 8.280 nan 0.000 0.544 193 K N 0.409 120.741 120.400 -0.113 0.000 2.065 193 K HA 0.161 4.480 4.320 -0.000 0.000 0.211 193 K C -0.033 176.489 176.600 -0.130 0.000 1.025 193 K CA 0.873 57.088 56.287 -0.121 0.000 0.948 193 K CB 0.235 32.688 32.500 -0.079 0.000 0.798 193 K HN 0.485 nan 8.250 nan 0.000 0.450 194 S N 0.256 115.884 115.700 -0.120 0.000 2.733 194 S HA 0.383 4.853 4.470 -0.000 0.000 0.307 194 S C -1.062 173.515 174.600 -0.039 0.000 1.127 194 S CA -0.832 57.342 58.200 -0.044 0.000 1.097 194 S CB 0.033 63.225 63.200 -0.013 0.000 1.003 194 S HN 0.171 nan 8.310 nan 0.000 0.477 195 Y N 2.412 122.788 120.300 0.127 0.000 2.393 195 Y HA 0.416 4.966 4.550 -0.000 0.000 0.338 195 Y C 1.207 177.146 175.900 0.066 0.000 1.029 195 Y CA 0.135 58.327 58.100 0.153 0.000 1.239 195 Y CB 1.065 39.719 38.460 0.323 0.000 1.170 195 Y HN 0.736 nan 8.280 nan 0.000 0.515 196 S N 2.796 118.578 115.700 0.137 0.000 2.617 196 S HA 0.432 4.902 4.470 -0.000 0.000 0.283 196 S C -0.906 173.509 174.600 -0.308 0.000 1.189 196 S CA -0.649 57.521 58.200 -0.050 0.000 1.036 196 S CB 0.685 63.851 63.200 -0.057 0.000 1.014 196 S HN 0.788 nan 8.310 nan 0.000 0.522 197 c N 4.190 122.521 118.600 -0.448 0.000 2.301 197 c HA 0.558 5.128 4.570 -0.000 0.000 0.323 197 c C -0.338 173.483 174.090 -0.448 0.000 1.265 197 c CA -0.431 55.420 56.329 -0.795 0.000 1.503 197 c CB 0.077 42.088 42.510 -0.831 0.000 2.195 197 c HN 0.925 nan 8.230 nan 0.000 0.477 198 Q N 5.239 124.793 119.800 -0.411 0.000 2.508 198 Q HA 0.484 4.824 4.340 -0.000 0.000 0.247 198 Q C -0.800 175.099 176.000 -0.169 0.000 1.047 198 Q CA -0.279 55.393 55.803 -0.219 0.000 0.783 198 Q CB 1.078 29.729 28.738 -0.146 0.000 1.172 198 Q HN 0.729 nan 8.270 nan 0.000 0.515 199 V N 2.295 122.120 119.914 -0.149 0.000 3.133 199 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 199 V C 0.126 176.172 176.094 -0.081 0.000 1.084 199 V CA 0.063 62.297 62.300 -0.110 0.000 1.089 199 V CB 1.651 33.406 31.823 -0.113 0.000 1.073 199 V HN 0.800 nan 8.190 nan 0.000 0.477 200 T N 2.165 116.678 114.554 -0.068 0.000 3.172 200 T HA 0.347 4.697 4.350 -0.000 0.000 0.320 200 T C -0.869 173.829 174.700 -0.004 0.000 1.085 200 T CA -0.366 61.714 62.100 -0.034 0.000 1.052 200 T CB 0.730 69.577 68.868 -0.035 0.000 1.107 200 T HN 0.853 nan 8.240 nan 0.000 0.458 201 H N 3.202 122.197 119.070 -0.123 0.000 2.761 201 H HA 0.279 4.835 4.556 -0.000 0.000 0.263 201 H C 0.090 175.360 175.328 -0.098 0.000 1.292 201 H CA -0.358 55.600 56.048 -0.150 0.000 1.540 201 H CB 0.223 29.888 29.762 -0.162 0.000 1.569 201 H HN 0.986 nan 8.280 nan 0.000 0.510 202 E N 1.012 121.092 120.200 -0.201 0.000 2.880 202 E HA -0.233 4.117 4.350 -0.000 0.000 0.305 202 E C 0.970 177.514 176.600 -0.093 0.000 1.377 202 E CA 0.916 57.208 56.400 -0.181 0.000 1.484 202 E CB -1.472 28.073 29.700 -0.258 0.000 1.884 202 E HN 0.602 nan 8.360 nan 0.000 0.555 203 G N 0.336 109.091 108.800 -0.075 0.000 2.437 203 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 203 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 203 G C 0.393 175.278 174.900 -0.025 0.000 1.174 203 G CA 0.637 45.712 45.100 -0.042 0.000 0.811 203 G HN 0.291 nan 8.290 nan 0.000 0.537 204 S N 1.504 117.195 115.700 -0.015 0.000 2.507 204 S HA 0.311 4.781 4.470 -0.000 0.000 0.299 204 S C 0.362 174.972 174.600 0.017 0.000 1.214 204 S CA -0.126 58.080 58.200 0.009 0.000 1.137 204 S CB 0.770 63.990 63.200 0.034 0.000 1.009 204 S HN 0.243 nan 8.310 nan 0.000 0.512 205 T N 2.593 117.146 114.554 -0.001 0.000 2.754 205 T HA 0.506 4.855 4.350 -0.000 0.000 0.286 205 T C -0.325 174.367 174.700 -0.014 0.000 0.997 205 T CA -0.280 61.813 62.100 -0.013 0.000 0.982 205 T CB 0.358 69.211 68.868 -0.025 0.000 1.027 205 T HN 0.422 nan 8.240 nan 0.000 0.529 206 V N 2.606 122.500 119.914 -0.033 0.000 2.775 206 V HA 0.355 4.474 4.120 -0.000 0.000 0.295 206 V C -1.132 174.923 176.094 -0.065 0.000 1.226 206 V CA -0.913 61.364 62.300 -0.038 0.000 0.934 206 V CB 1.897 33.702 31.823 -0.030 0.000 1.056 206 V HN 1.012 nan 8.190 nan 0.000 0.436 207 E N 4.454 124.613 120.200 -0.067 0.000 2.288 207 E HA 0.853 5.203 4.350 -0.000 0.000 0.268 207 E C -1.450 175.097 176.600 -0.089 0.000 0.885 207 E CA -1.173 55.170 56.400 -0.095 0.000 0.767 207 E CB 2.922 32.567 29.700 -0.092 0.000 1.220 207 E HN 0.285 nan 8.360 nan 0.000 0.427 208 K N 1.606 121.936 120.400 -0.117 0.000 2.427 208 K HA 0.508 4.827 4.320 -0.000 0.000 0.252 208 K C -1.152 175.393 176.600 -0.092 0.000 0.931 208 K CA -0.796 55.434 56.287 -0.096 0.000 0.793 208 K CB 2.360 34.798 32.500 -0.104 0.000 1.211 208 K HN 0.795 nan 8.250 nan 0.000 0.426 209 T N 0.105 114.635 114.554 -0.040 0.000 2.887 209 T HA 0.677 5.027 4.350 -0.000 0.000 0.288 209 T C 0.005 174.744 174.700 0.066 0.000 1.021 209 T CA -0.845 61.261 62.100 0.010 0.000 1.000 209 T CB 1.727 70.600 68.868 0.009 0.000 1.034 209 T HN 0.413 nan 8.240 nan 0.000 0.467 210 V N -1.947 118.065 119.914 0.164 0.000 3.167 210 V HA 1.087 5.207 4.120 -0.000 0.000 0.310 210 V C -1.026 175.244 176.094 0.293 0.000 1.207 210 V CA -1.407 61.037 62.300 0.239 0.000 1.059 210 V CB 1.344 33.356 31.823 0.316 0.000 1.079 210 V HN 1.414 nan 8.190 nan 0.000 0.446 211 A N 0.981 123.942 122.820 0.235 0.000 2.612 211 A HA 0.927 5.247 4.320 -0.000 0.000 0.293 211 A C -2.760 174.765 177.584 -0.098 0.000 1.075 211 A CA -0.959 51.061 52.037 -0.029 0.000 0.680 211 A CB 1.568 20.533 19.000 -0.058 0.000 1.279 211 A HN 0.767 nan 8.150 nan 0.000 0.411 212 P HA 0.046 nan 4.420 nan 0.000 0.263 212 P C 0.820 178.085 177.300 -0.058 0.000 1.386 212 P CA 0.683 63.618 63.100 -0.276 0.000 0.797 212 P CB -1.110 30.203 31.700 -0.646 0.000 1.381 213 T N 0.000 114.539 114.554 -0.025 0.000 3.816 213 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 213 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 213 T CB 0.000 68.875 68.868 0.012 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658