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 3k96_1_B DATA FIRST_RESID 3 DATA SEQUENCE PFKHPIAILG AGSWGTALAL VLARKGQKVR LWSYESDHVD EMQAEGVNNR DATA SEQUENCE YLPNYPFPET LKAYCDLKAS LEGVTDILIV VPSFAFHEVI TRMKPLIDAK DATA SEQUENCE TRIAWGTKGL AKGSRLLHEV VATELGQVPM AVISGPSLAT EVAANLPTAV DATA SEQUENCE SLASNNSQFS KDLIERLHGQ RFRVYKNDDM IGVELCGSVK NILAIATGIS DATA SEQUENCE DGLKLGSNAR AALITRGLTE MGRLVSVFGG KQETLTGLAG LGDLVLTCTD DATA SEQUENCE NQSRNRRFGL ALGEGVDKKE AQQAIGQAIE GLYNTDQVHA LAQKHAIEMP DATA SEQUENCE LTFQVHRILH EDLDPQQAVQ ELLER 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.548 177.300 0.413 0.000 1.155 3 P CA 0.000 63.273 63.100 0.288 0.000 0.800 3 P CB 0.000 31.922 31.700 0.370 0.000 0.726 4 F N -0.306 119.690 119.950 0.077 0.000 3.100 4 F HA -0.231 4.296 4.527 0.000 0.000 0.283 4 F C 1.559 177.393 175.800 0.057 0.000 0.900 4 F CA 1.477 59.513 58.000 0.060 0.000 1.010 4 F CB -1.264 37.755 39.000 0.031 0.000 1.029 4 F HN 0.556 nan 8.300 nan 0.000 0.637 5 K N -0.665 119.841 120.400 0.177 0.000 2.365 5 K HA 0.093 4.413 4.320 0.000 0.000 0.195 5 K C 0.428 177.027 176.600 -0.001 0.000 1.079 5 K CA 0.106 56.437 56.287 0.073 0.000 0.979 5 K CB 0.232 32.749 32.500 0.029 0.000 0.929 5 K HN 0.319 nan 8.250 nan 0.000 0.523 6 H N 2.749 121.796 119.070 -0.039 0.000 2.815 6 H HA 0.114 4.670 4.556 0.000 0.000 0.350 6 H C -2.222 173.067 175.328 -0.064 0.000 1.080 6 H CA -1.258 54.754 56.048 -0.061 0.000 1.433 6 H CB 0.497 30.203 29.762 -0.092 0.000 1.432 6 H HN 0.211 nan 8.280 nan 0.000 0.592 7 P HA 0.093 nan 4.420 nan 0.000 0.272 7 P C -0.380 176.901 177.300 -0.031 0.000 1.230 7 P CA -0.141 62.950 63.100 -0.016 0.000 0.788 7 P CB 1.190 32.863 31.700 -0.045 0.000 0.949 8 I N 0.551 121.087 120.570 -0.055 0.000 2.474 8 I HA 0.575 4.746 4.170 0.000 0.000 0.294 8 I C -0.772 175.285 176.117 -0.101 0.000 1.005 8 I CA -1.078 60.181 61.300 -0.068 0.000 1.113 8 I CB 1.710 39.677 38.000 -0.054 0.000 1.289 8 I HN 0.349 nan 8.210 nan 0.000 0.436 9 A N 8.250 131.005 122.820 -0.108 0.000 2.292 9 A HA 0.731 5.051 4.320 0.000 0.000 0.319 9 A C -0.796 176.738 177.584 -0.083 0.000 1.206 9 A CA -0.521 51.438 52.037 -0.131 0.000 0.835 9 A CB 0.596 19.493 19.000 -0.172 0.000 1.164 9 A HN 0.677 nan 8.150 nan 0.000 0.505 10 I N 3.252 123.783 120.570 -0.066 0.000 2.382 10 I HA 0.263 4.433 4.170 0.000 0.000 0.286 10 I C -0.841 175.302 176.117 0.043 0.000 1.002 10 I CA -0.247 61.031 61.300 -0.038 0.000 1.135 10 I CB 1.539 39.484 38.000 -0.091 0.000 1.288 10 I HN 0.483 nan 8.210 nan 0.000 0.448 11 L N 6.506 127.783 121.223 0.090 0.000 2.262 11 L HA 0.756 5.096 4.340 0.000 0.000 0.288 11 L C 0.324 177.301 176.870 0.179 0.000 1.035 11 L CA -0.519 54.475 54.840 0.258 0.000 0.820 11 L CB 1.126 43.300 42.059 0.192 0.000 1.204 11 L HN 0.888 nan 8.230 nan 0.000 0.424 12 G N 2.553 111.417 108.800 0.106 0.000 3.400 12 G HA2 0.164 4.124 3.960 0.000 0.000 0.679 12 G HA3 0.164 4.124 3.960 0.000 0.000 0.679 12 G C -0.380 174.481 174.900 -0.065 0.000 1.239 12 G CA -0.310 44.756 45.100 -0.056 0.000 1.049 12 G HN 0.815 nan 8.290 nan 0.000 0.539 13 A N 1.635 124.403 122.820 -0.087 0.000 2.827 13 A HA 0.784 5.104 4.320 0.000 0.000 0.300 13 A C 1.383 178.981 177.584 0.024 0.000 1.237 13 A CA 1.041 53.099 52.037 0.035 0.000 0.964 13 A CB -0.145 18.924 19.000 0.114 0.000 1.143 13 A HN 2.066 nan 8.150 nan 0.000 0.554 14 G N -0.318 108.349 108.800 -0.221 0.000 2.570 14 G HA2 0.325 4.285 3.960 0.000 0.000 0.276 14 G HA3 0.325 4.285 3.960 0.000 0.000 0.276 14 G C 1.333 176.173 174.900 -0.100 0.000 1.346 14 G CA 0.450 45.244 45.100 -0.510 0.000 1.034 14 G HN 0.735 nan 8.290 nan 0.000 0.512 15 S N -1.499 114.194 115.700 -0.012 0.000 2.359 15 S HA -0.205 4.265 4.470 0.000 0.000 0.224 15 S C 1.957 176.692 174.600 0.225 0.000 1.035 15 S CA 1.703 60.002 58.200 0.167 0.000 1.018 15 S CB -0.739 62.569 63.200 0.180 0.000 0.876 15 S HN 0.748 nan 8.310 nan 0.000 0.448 16 W N 2.488 123.782 121.300 -0.010 0.000 2.409 16 W HA 0.001 4.661 4.660 0.000 0.000 0.299 16 W C 2.340 178.852 176.519 -0.012 0.000 1.203 16 W CA 0.721 58.066 57.345 -0.001 0.000 1.298 16 W CB -0.591 28.875 29.460 0.011 0.000 1.127 16 W HN 0.466 nan 8.180 nan 0.000 0.528 17 G N 0.475 109.238 108.800 -0.061 0.000 2.446 17 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 17 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 17 G C 1.345 176.142 174.900 -0.171 0.000 1.168 17 G CA 1.773 46.759 45.100 -0.190 0.000 0.771 17 G HN 0.269 nan 8.290 nan 0.000 0.551 18 T N 1.664 116.190 114.554 -0.046 0.000 2.777 18 T HA 0.056 4.406 4.350 0.000 0.000 0.266 18 T C 2.827 177.492 174.700 -0.059 0.000 1.040 18 T CA 1.468 63.563 62.100 -0.008 0.000 1.141 18 T CB -0.402 68.564 68.868 0.164 0.000 0.868 18 T HN 0.379 nan 8.240 nan 0.000 0.444 19 A N 1.357 124.154 122.820 -0.038 0.000 1.908 19 A HA -0.026 4.294 4.320 0.000 0.000 0.218 19 A C 2.316 179.736 177.584 -0.273 0.000 1.181 19 A CA 1.311 53.300 52.037 -0.080 0.000 0.627 19 A CB -0.933 18.133 19.000 0.110 0.000 0.818 19 A HN 0.468 nan 8.150 nan 0.000 0.445 20 L N -0.840 120.100 121.223 -0.471 0.000 2.046 20 L HA -0.195 4.145 4.340 0.000 0.000 0.208 20 L C 3.110 179.750 176.870 -0.382 0.000 1.077 20 L CA 1.058 55.544 54.840 -0.591 0.000 0.747 20 L CB -0.544 41.066 42.059 -0.748 0.000 0.896 20 L HN 0.438 nan 8.230 nan 0.000 0.432 21 A N 0.062 122.705 122.820 -0.294 0.000 1.908 21 A HA -0.188 4.132 4.320 0.000 0.000 0.218 21 A C 2.262 179.721 177.584 -0.210 0.000 1.181 21 A CA 1.553 53.446 52.037 -0.241 0.000 0.627 21 A CB -0.707 18.139 19.000 -0.256 0.000 0.818 21 A HN 0.358 nan 8.150 nan 0.000 0.445 22 L N -0.753 120.361 121.223 -0.181 0.000 2.017 22 L HA -0.160 4.180 4.340 0.000 0.000 0.208 22 L C 2.551 179.335 176.870 -0.144 0.000 1.073 22 L CA 1.129 55.900 54.840 -0.115 0.000 0.745 22 L CB -0.612 41.411 42.059 -0.061 0.000 0.894 22 L HN 0.241 nan 8.230 nan 0.000 0.432 23 V N 0.264 120.038 119.914 -0.233 0.000 2.324 23 V HA -0.323 3.798 4.120 0.000 0.000 0.250 23 V C 2.340 178.317 176.094 -0.196 0.000 1.060 23 V CA 1.873 64.010 62.300 -0.271 0.000 1.042 23 V CB -0.394 31.101 31.823 -0.546 0.000 0.650 23 V HN 0.352 nan 8.190 nan 0.000 0.450 24 L N -0.425 120.682 121.223 -0.193 0.000 2.068 24 L HA -0.018 4.322 4.340 0.000 0.000 0.204 24 L C 2.727 179.550 176.870 -0.077 0.000 1.076 24 L CA 1.308 56.075 54.840 -0.121 0.000 0.753 24 L CB -0.833 41.153 42.059 -0.121 0.000 0.910 24 L HN 0.326 nan 8.230 nan 0.000 0.439 25 A N 0.396 123.163 122.820 -0.087 0.000 1.933 25 A HA -0.207 4.113 4.320 0.000 0.000 0.218 25 A C 2.347 179.915 177.584 -0.027 0.000 1.175 25 A CA 1.464 53.468 52.037 -0.056 0.000 0.628 25 A CB -0.489 18.468 19.000 -0.071 0.000 0.814 25 A HN 0.317 nan 8.150 nan 0.000 0.444 26 R N -0.284 120.197 120.500 -0.031 0.000 2.152 26 R HA -0.068 4.272 4.340 0.000 0.000 0.232 26 R C 1.388 177.681 176.300 -0.011 0.000 1.117 26 R CA 1.438 57.531 56.100 -0.011 0.000 0.981 26 R CB -0.173 30.119 30.300 -0.012 0.000 0.870 26 R HN 0.470 nan 8.270 nan 0.000 0.451 27 K N -0.586 119.801 120.400 -0.021 0.000 2.458 27 K HA 0.117 4.437 4.320 0.000 0.000 0.194 27 K C 0.768 177.367 176.600 -0.002 0.000 1.024 27 K CA 0.507 56.786 56.287 -0.014 0.000 1.108 27 K CB 0.780 33.269 32.500 -0.020 0.000 0.846 27 K HN 0.340 nan 8.250 nan 0.000 0.518 28 G N 1.380 110.180 108.800 -0.000 0.000 2.176 28 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 28 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 28 G C -0.234 174.674 174.900 0.013 0.000 0.979 28 G CA -0.213 44.891 45.100 0.008 0.000 0.641 28 G HN 0.365 nan 8.290 nan 0.000 0.530 29 Q N 0.322 120.129 119.800 0.012 0.000 2.340 29 Q HA 0.481 4.821 4.340 0.000 0.000 0.249 29 Q C 0.220 176.220 176.000 0.000 0.000 0.957 29 Q CA -0.035 55.781 55.803 0.022 0.000 0.882 29 Q CB 0.910 29.668 28.738 0.033 0.000 1.235 29 Q HN 0.330 nan 8.270 nan 0.000 0.439 30 K N 1.403 121.804 120.400 0.002 0.000 2.339 30 K HA 0.323 4.643 4.320 0.000 0.000 0.286 30 K C -0.977 175.604 176.600 -0.031 0.000 1.050 30 K CA -0.202 56.080 56.287 -0.009 0.000 0.956 30 K CB 0.825 33.322 32.500 -0.005 0.000 0.990 30 K HN 0.262 nan 8.250 nan 0.000 0.475 31 V N 3.974 123.861 119.914 -0.045 0.000 2.709 31 V HA 0.390 4.510 4.120 0.000 0.000 0.308 31 V C -0.477 175.572 176.094 -0.074 0.000 1.062 31 V CA -1.011 61.242 62.300 -0.080 0.000 0.901 31 V CB 1.922 33.676 31.823 -0.114 0.000 1.003 31 V HN 0.713 nan 8.190 nan 0.000 0.425 32 R N 3.489 123.917 120.500 -0.120 0.000 2.310 32 R HA 0.603 4.943 4.340 0.000 0.000 0.324 32 R C -1.353 174.891 176.300 -0.092 0.000 0.955 32 R CA -0.767 55.237 56.100 -0.160 0.000 0.830 32 R CB 1.919 31.900 30.300 -0.531 0.000 1.154 32 R HN 0.484 nan 8.270 nan 0.000 0.458 33 L N 4.322 125.556 121.223 0.020 0.000 2.276 33 L HA 0.400 4.740 4.340 0.000 0.000 0.286 33 L C -1.242 175.721 176.870 0.155 0.000 1.024 33 L CA -0.495 54.356 54.840 0.018 0.000 0.826 33 L CB 0.616 42.608 42.059 -0.112 0.000 1.211 33 L HN 0.645 nan 8.230 nan 0.000 0.422 34 W N 5.238 126.516 121.300 -0.036 0.000 2.578 34 W HA 0.710 5.370 4.660 0.000 0.000 0.346 34 W C -0.685 175.812 176.519 -0.036 0.000 1.075 34 W CA -0.288 57.059 57.345 0.002 0.000 1.233 34 W CB 1.726 31.179 29.460 -0.013 0.000 1.358 34 W HN 0.600 nan 8.180 nan 0.000 0.574 35 S N 3.328 118.461 115.700 -0.945 0.000 2.541 35 S HA 0.252 4.722 4.470 0.000 0.000 0.271 35 S C -0.186 173.484 174.600 -1.550 0.000 1.133 35 S CA -0.640 56.905 58.200 -1.091 0.000 0.876 35 S CB 0.429 63.337 63.200 -0.487 0.000 1.105 35 S HN 0.633 nan 8.310 nan 0.000 0.470 36 Y N 1.189 120.816 120.300 -1.123 0.000 2.490 36 Y HA 0.491 5.041 4.550 0.000 0.000 0.281 36 Y C 0.284 176.029 175.900 -0.257 0.000 1.174 36 Y CA -0.400 57.313 58.100 -0.644 0.000 1.295 36 Y CB -0.553 37.741 38.460 -0.277 0.000 1.062 36 Y HN 0.553 nan 8.280 nan 0.000 0.522 37 E N 1.206 121.340 120.200 -0.110 0.000 2.001 37 E HA 0.100 4.450 4.350 0.000 0.000 0.279 37 E C 0.782 177.390 176.600 0.012 0.000 1.045 37 E CA -0.054 56.385 56.400 0.064 0.000 0.833 37 E CB 1.274 31.036 29.700 0.103 0.000 1.077 37 E HN 0.315 nan 8.360 nan 0.000 0.397 38 S N 4.136 119.853 115.700 0.028 0.000 2.359 38 S HA -0.223 4.247 4.470 0.000 0.000 0.222 38 S C 1.598 176.211 174.600 0.022 0.000 1.038 38 S CA 2.271 60.479 58.200 0.013 0.000 1.051 38 S CB -0.056 63.164 63.200 0.034 0.000 0.944 38 S HN 0.690 nan 8.310 nan 0.000 0.433 39 D N -0.041 120.388 120.400 0.049 0.000 2.149 39 D HA -0.234 4.406 4.640 0.000 0.000 0.198 39 D C 1.900 178.250 176.300 0.084 0.000 0.990 39 D CA 1.810 55.842 54.000 0.052 0.000 0.839 39 D CB -1.279 39.551 40.800 0.050 0.000 0.948 39 D HN 0.806 nan 8.370 nan 0.000 0.460 40 H N 0.623 119.686 119.070 -0.012 0.000 2.357 40 H HA -0.061 4.495 4.556 0.000 0.000 0.301 40 H C 2.079 177.405 175.328 -0.003 0.000 1.082 40 H CA 1.179 57.221 56.048 -0.010 0.000 1.342 40 H CB 0.344 30.116 29.762 0.017 0.000 1.389 40 H HN -0.025 nan 8.280 nan 0.000 0.511 41 V N 1.490 121.326 119.914 -0.129 0.000 2.392 41 V HA -0.247 3.873 4.120 0.000 0.000 0.249 41 V C 2.018 178.060 176.094 -0.087 0.000 1.059 41 V CA 2.023 64.223 62.300 -0.167 0.000 1.051 41 V CB -0.431 31.318 31.823 -0.123 0.000 0.658 41 V HN 0.496 nan 8.190 nan 0.000 0.455 42 D N -0.115 120.261 120.400 -0.040 0.000 2.117 42 D HA -0.170 4.470 4.640 0.000 0.000 0.197 42 D C 2.212 178.498 176.300 -0.023 0.000 0.987 42 D CA 1.360 55.347 54.000 -0.023 0.000 0.829 42 D CB -0.115 40.681 40.800 -0.006 0.000 0.961 42 D HN 0.594 nan 8.370 nan 0.000 0.460 43 E N 0.014 120.207 120.200 -0.011 0.000 2.077 43 E HA -0.109 4.241 4.350 0.000 0.000 0.193 43 E C 2.269 178.846 176.600 -0.038 0.000 0.989 43 E CA 0.744 57.141 56.400 -0.005 0.000 0.800 43 E CB -0.059 29.673 29.700 0.054 0.000 0.746 43 E HN 0.277 nan 8.360 nan 0.000 0.452 44 M N 0.470 120.031 119.600 -0.065 0.000 2.099 44 M HA -0.198 4.282 4.480 0.000 0.000 0.262 44 M C 2.323 178.623 176.300 -0.000 0.000 1.067 44 M CA 1.542 56.816 55.300 -0.043 0.000 1.124 44 M CB -0.198 32.417 32.600 0.024 0.000 1.353 44 M HN 0.075 nan 8.290 nan 0.000 0.410 45 Q N -0.051 119.748 119.800 -0.002 0.000 2.124 45 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 45 Q C 2.182 178.172 176.000 -0.016 0.000 0.977 45 Q CA 1.643 57.446 55.803 0.000 0.000 0.850 45 Q CB -0.230 28.491 28.738 -0.027 0.000 0.901 45 Q HN 0.575 nan 8.270 nan 0.000 0.429 46 A N 0.878 123.680 122.820 -0.029 0.000 1.930 46 A HA -0.153 4.168 4.320 0.000 0.000 0.215 46 A C 1.585 179.142 177.584 -0.045 0.000 1.176 46 A CA 1.214 53.232 52.037 -0.032 0.000 0.632 46 A CB -0.049 18.935 19.000 -0.028 0.000 0.819 46 A HN 0.286 nan 8.150 nan 0.000 0.445 47 E N -1.851 118.307 120.200 -0.070 0.000 2.431 47 E HA 0.287 4.637 4.350 0.000 0.000 0.200 47 E C 0.972 177.478 176.600 -0.157 0.000 0.995 47 E CA 0.241 56.581 56.400 -0.101 0.000 0.915 47 E CB 0.173 29.809 29.700 -0.107 0.000 0.930 47 E HN 0.652 nan 8.360 nan 0.000 0.496 48 G N 1.819 110.504 108.800 -0.192 0.000 2.221 48 G HA2 -0.246 3.714 3.960 0.000 0.000 0.265 48 G HA3 -0.246 3.714 3.960 0.000 0.000 0.265 48 G C -0.163 174.300 174.900 -0.729 0.000 1.041 48 G CA 0.585 45.525 45.100 -0.267 0.000 0.807 48 G HN 0.278 nan 8.290 nan 0.000 0.502 49 V N -1.078 118.262 119.914 -0.956 0.000 3.264 49 V HA 0.735 4.855 4.120 0.000 0.000 0.294 49 V C -1.362 174.346 176.094 -0.642 0.000 1.429 49 V CA -0.678 61.034 62.300 -0.980 0.000 1.053 49 V CB 2.194 33.789 31.823 -0.380 0.000 1.128 49 V HN 0.364 nan 8.190 nan 0.000 0.452 50 N N 3.419 121.972 118.700 -0.245 0.000 2.955 50 N HA 0.312 5.052 4.740 0.000 0.000 0.242 50 N C 0.429 176.003 175.510 0.107 0.000 1.123 50 N CA -0.164 52.964 53.050 0.129 0.000 0.949 50 N CB 0.268 39.000 38.487 0.409 0.000 1.214 50 N HN 0.659 nan 8.380 nan 0.000 0.504 51 N N 1.654 120.369 118.700 0.025 0.000 2.244 51 N HA -0.144 4.596 4.740 0.000 0.000 0.183 51 N C 1.551 177.035 175.510 -0.044 0.000 1.016 51 N CA 0.859 53.903 53.050 -0.010 0.000 0.866 51 N CB 0.107 38.571 38.487 -0.039 0.000 0.980 51 N HN 0.682 nan 8.380 nan 0.000 0.430 52 R N -0.929 119.498 120.500 -0.121 0.000 2.153 52 R HA -0.003 4.337 4.340 0.000 0.000 0.218 52 R C 0.750 176.782 176.300 -0.446 0.000 1.072 52 R CA 1.170 57.043 56.100 -0.378 0.000 0.990 52 R CB -0.234 29.677 30.300 -0.649 0.000 0.889 52 R HN 0.198 nan 8.270 nan 0.000 0.452 53 Y N -0.709 119.611 120.300 0.035 0.000 2.430 53 Y HA 0.363 4.913 4.550 0.000 0.000 0.254 53 Y C 0.169 176.140 175.900 0.118 0.000 1.088 53 Y CA -0.651 57.486 58.100 0.061 0.000 1.267 53 Y CB 1.092 39.588 38.460 0.060 0.000 1.204 53 Y HN -0.010 nan 8.280 nan 0.000 0.515 54 L N 2.190 123.577 121.223 0.272 0.000 2.481 54 L HA 0.444 4.784 4.340 0.000 0.000 0.263 54 L C -2.956 174.065 176.870 0.251 0.000 1.537 54 L CA -1.786 53.221 54.840 0.279 0.000 0.741 54 L CB 0.659 42.899 42.059 0.303 0.000 0.974 54 L HN -0.247 nan 8.230 nan 0.000 0.519 55 P HA 0.295 nan 4.420 nan 0.000 0.272 55 P C -0.307 176.989 177.300 -0.006 0.000 1.230 55 P CA 0.380 63.514 63.100 0.057 0.000 0.788 55 P CB 0.705 32.413 31.700 0.013 0.000 0.949 56 N N -1.850 116.774 118.700 -0.125 0.000 3.002 56 N HA -0.180 4.560 4.740 0.000 0.000 0.229 56 N C -1.126 174.035 175.510 -0.582 0.000 0.927 56 N CA 0.969 53.814 53.050 -0.342 0.000 0.980 56 N CB -2.170 36.054 38.487 -0.438 0.000 1.077 56 N HN 0.522 nan 8.380 nan 0.000 0.572 57 Y N 0.163 120.476 120.300 0.022 0.000 2.705 57 Y HA 0.414 4.964 4.550 0.000 0.000 0.355 57 Y C -2.178 173.745 175.900 0.038 0.000 1.039 57 Y CA -1.891 56.239 58.100 0.050 0.000 1.233 57 Y CB 1.229 39.743 38.460 0.091 0.000 1.103 57 Y HN -0.147 nan 8.280 nan 0.000 0.624 58 P HA -0.005 nan 4.420 nan 0.000 0.267 58 P C -0.440 176.974 177.300 0.190 0.000 1.200 58 P CA 0.084 63.194 63.100 0.016 0.000 0.772 58 P CB 0.545 32.250 31.700 0.007 0.000 0.855 59 F N 2.727 122.710 119.950 0.054 0.000 2.484 59 F HA 0.251 4.778 4.527 0.000 0.000 0.360 59 F C -1.371 174.448 175.800 0.032 0.000 1.101 59 F CA -2.376 55.649 58.000 0.042 0.000 1.251 59 F CB -1.267 37.751 39.000 0.031 0.000 1.132 59 F HN 0.233 nan 8.300 nan 0.000 0.570 60 P HA 0.102 nan 4.420 nan 0.000 0.275 60 P C 0.682 178.047 177.300 0.107 0.000 1.266 60 P CA -0.275 62.896 63.100 0.119 0.000 0.793 60 P CB 0.727 32.469 31.700 0.070 0.000 1.074 61 E N 0.101 120.344 120.200 0.072 0.000 2.110 61 E HA -0.153 4.197 4.350 0.000 0.000 0.193 61 E C 1.365 177.994 176.600 0.049 0.000 0.988 61 E CA 2.014 58.450 56.400 0.061 0.000 0.804 61 E CB -1.129 28.596 29.700 0.042 0.000 0.745 61 E HN 0.534 nan 8.360 nan 0.000 0.458 62 T N -1.334 113.239 114.554 0.032 0.000 3.163 62 T HA -0.019 4.331 4.350 0.000 0.000 0.260 62 T C 0.502 175.200 174.700 -0.003 0.000 1.156 62 T CA 0.081 62.191 62.100 0.016 0.000 1.072 62 T CB -0.101 68.770 68.868 0.006 0.000 0.937 62 T HN 0.045 nan 8.240 nan 0.000 0.528 63 L N 1.508 122.723 121.223 -0.013 0.000 2.298 63 L HA 0.626 4.966 4.340 0.000 0.000 0.284 63 L C -1.103 175.728 176.870 -0.064 0.000 1.013 63 L CA -0.776 53.999 54.840 -0.108 0.000 0.824 63 L CB 1.118 43.023 42.059 -0.257 0.000 1.221 63 L HN -0.126 nan 8.230 nan 0.000 0.418 64 K N 4.289 124.685 120.400 -0.007 0.000 2.422 64 K HA 0.740 5.060 4.320 0.000 0.000 0.251 64 K C -0.918 175.767 176.600 0.142 0.000 0.933 64 K CA -0.606 55.733 56.287 0.086 0.000 0.798 64 K CB 2.149 34.728 32.500 0.132 0.000 1.238 64 K HN 0.670 nan 8.250 nan 0.000 0.428 65 A N 2.650 125.536 122.820 0.110 0.000 2.363 65 A HA 0.563 4.883 4.320 0.000 0.000 0.270 65 A C -1.109 176.550 177.584 0.125 0.000 1.121 65 A CA -0.100 52.015 52.037 0.129 0.000 0.800 65 A CB 0.099 19.154 19.000 0.091 0.000 1.052 65 A HN 0.541 nan 8.150 nan 0.000 0.493 66 Y N 0.144 120.474 120.300 0.049 0.000 2.468 66 Y HA 0.425 4.975 4.550 0.000 0.000 0.342 66 Y C 1.029 177.002 175.900 0.121 0.000 1.021 66 Y CA -0.632 57.539 58.100 0.117 0.000 1.079 66 Y CB 2.028 40.604 38.460 0.194 0.000 1.226 66 Y HN 0.757 nan 8.280 nan 0.000 0.460 67 C N 0.200 119.646 119.300 0.244 0.000 2.535 67 C HA 0.199 4.659 4.460 0.000 0.000 0.310 67 C C 0.275 175.487 174.990 0.371 0.000 1.344 67 C CA 0.406 59.524 59.018 0.167 0.000 1.831 67 C CB -0.589 27.198 27.740 0.078 0.000 2.284 67 C HN 0.943 nan 8.230 nan 0.000 0.523 68 D N 0.513 121.162 120.400 0.414 0.000 2.329 68 D HA 0.283 4.923 4.640 0.000 0.000 0.232 68 D C 0.787 177.271 176.300 0.306 0.000 1.088 68 D CA -0.312 53.905 54.000 0.361 0.000 0.835 68 D CB 1.051 41.977 40.800 0.211 0.000 1.078 68 D HN 0.172 nan 8.370 nan 0.000 0.495 69 L N 5.127 126.432 121.223 0.136 0.000 2.012 69 L HA -0.109 4.231 4.340 0.000 0.000 0.210 69 L C 2.052 178.757 176.870 -0.275 0.000 1.073 69 L CA 1.910 56.450 54.840 -0.500 0.000 0.748 69 L CB -0.541 41.123 42.059 -0.659 0.000 0.891 69 L HN 0.542 nan 8.230 nan 0.000 0.431 70 K N -0.808 119.522 120.400 -0.116 0.000 2.009 70 K HA -0.222 4.098 4.320 0.000 0.000 0.210 70 K C 1.997 178.565 176.600 -0.052 0.000 1.049 70 K CA 1.652 57.888 56.287 -0.085 0.000 0.929 70 K CB -0.343 32.137 32.500 -0.033 0.000 0.714 70 K HN 0.458 nan 8.250 nan 0.000 0.440 71 A N 0.859 123.699 122.820 0.034 0.000 1.940 71 A HA -0.180 4.140 4.320 0.000 0.000 0.219 71 A C 2.116 179.710 177.584 0.017 0.000 1.176 71 A CA 2.298 54.400 52.037 0.108 0.000 0.631 71 A CB -0.805 18.346 19.000 0.252 0.000 0.814 71 A HN 0.604 nan 8.150 nan 0.000 0.446 72 S N -0.356 115.278 115.700 -0.109 0.000 2.423 72 S HA 0.019 4.489 4.470 0.000 0.000 0.231 72 S C 1.556 175.938 174.600 -0.363 0.000 1.014 72 S CA 1.297 59.192 58.200 -0.508 0.000 0.965 72 S CB -0.463 62.502 63.200 -0.391 0.000 0.785 72 S HN 0.451 nan 8.310 nan 0.000 0.495 73 L N 0.430 121.505 121.223 -0.247 0.000 2.585 73 L HA 0.347 4.687 4.340 0.000 0.000 0.226 73 L C 0.743 177.533 176.870 -0.133 0.000 1.113 73 L CA -0.019 54.702 54.840 -0.198 0.000 0.876 73 L CB -0.254 41.683 42.059 -0.203 0.000 1.072 73 L HN 0.225 nan 8.230 nan 0.000 0.468 74 E N 1.071 121.209 120.200 -0.104 0.000 2.220 74 E HA 0.274 4.624 4.350 0.000 0.000 0.272 74 E C 1.008 177.580 176.600 -0.048 0.000 1.099 74 E CA 0.819 57.184 56.400 -0.059 0.000 0.907 74 E CB 0.232 29.917 29.700 -0.025 0.000 1.022 74 E HN 0.313 nan 8.360 nan 0.000 0.428 75 G N 2.806 111.586 108.800 -0.033 0.000 2.175 75 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 75 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 75 G C -0.015 174.895 174.900 0.017 0.000 0.982 75 G CA 0.064 45.164 45.100 -0.001 0.000 0.641 75 G HN 0.516 nan 8.290 nan 0.000 0.527 76 V N 1.550 121.440 119.914 -0.040 0.000 2.481 76 V HA 0.622 4.742 4.120 0.000 0.000 0.286 76 V C 1.471 177.517 176.094 -0.081 0.000 1.042 76 V CA 0.690 62.956 62.300 -0.056 0.000 0.928 76 V CB 1.520 33.280 31.823 -0.105 0.000 0.986 76 V HN 0.641 nan 8.190 nan 0.000 0.462 77 T N -0.963 113.529 114.554 -0.103 0.000 2.978 77 T HA 0.183 4.533 4.350 0.000 0.000 0.248 77 T C 0.228 174.839 174.700 -0.148 0.000 1.018 77 T CA -0.107 61.905 62.100 -0.147 0.000 1.026 77 T CB 0.276 69.020 68.868 -0.205 0.000 1.032 77 T HN 0.509 nan 8.240 nan 0.000 0.485 78 D N 1.412 121.746 120.400 -0.110 0.000 2.280 78 D HA 0.587 5.227 4.640 0.000 0.000 0.236 78 D C -0.761 175.530 176.300 -0.015 0.000 1.082 78 D CA -0.363 53.613 54.000 -0.039 0.000 0.834 78 D CB 1.609 42.421 40.800 0.021 0.000 1.100 78 D HN 0.409 nan 8.370 nan 0.000 0.486 79 I N 2.010 122.594 120.570 0.023 0.000 2.465 79 I HA 0.276 4.447 4.170 0.000 0.000 0.291 79 I C -0.876 175.293 176.117 0.086 0.000 1.014 79 I CA -1.083 60.223 61.300 0.011 0.000 1.093 79 I CB 2.078 40.057 38.000 -0.035 0.000 1.267 79 I HN 0.036 nan 8.210 nan 0.000 0.431 80 L N 8.142 129.394 121.223 0.049 0.000 2.316 80 L HA 0.587 4.927 4.340 0.000 0.000 0.280 80 L C -0.817 176.104 176.870 0.086 0.000 1.006 80 L CA -0.140 54.742 54.840 0.069 0.000 0.836 80 L CB 0.942 42.991 42.059 -0.017 0.000 1.221 80 L HN 0.398 nan 8.230 nan 0.000 0.418 81 I N 5.838 126.525 120.570 0.196 0.000 2.331 81 I HA 0.328 4.498 4.170 0.000 0.000 0.292 81 I C -0.009 176.267 176.117 0.265 0.000 0.998 81 I CA -0.518 60.910 61.300 0.213 0.000 1.267 81 I CB 1.445 39.587 38.000 0.236 0.000 1.386 81 I HN 0.352 nan 8.210 nan 0.000 0.476 82 V N 6.775 126.790 119.914 0.168 0.000 2.841 82 V HA 0.083 4.203 4.120 0.000 0.000 0.363 82 V C 0.220 176.377 176.094 0.106 0.000 1.330 82 V CA -0.483 61.908 62.300 0.152 0.000 1.207 82 V CB 0.418 32.263 31.823 0.036 0.000 1.318 82 V HN 0.596 nan 8.190 nan 0.000 0.603 83 V N -1.595 118.398 119.914 0.132 0.000 3.214 83 V HA 0.644 4.764 4.120 0.000 0.000 0.306 83 V C -2.313 173.767 176.094 -0.024 0.000 1.078 83 V CA -2.275 60.053 62.300 0.047 0.000 1.077 83 V CB 0.740 32.648 31.823 0.142 0.000 1.121 83 V HN 0.288 nan 8.190 nan 0.000 0.468 84 P HA 0.160 nan 4.420 nan 0.000 0.269 84 P C 0.978 177.987 177.300 -0.484 0.000 1.215 84 P CA 0.503 63.304 63.100 -0.499 0.000 0.780 84 P CB 0.693 31.701 31.700 -1.153 0.000 0.898 85 S N 2.368 117.869 115.700 -0.331 0.000 2.374 85 S HA -0.265 4.205 4.470 0.000 0.000 0.227 85 S C 1.689 176.214 174.600 -0.125 0.000 1.037 85 S CA 1.708 59.813 58.200 -0.159 0.000 1.024 85 S CB -1.744 61.425 63.200 -0.051 0.000 0.861 85 S HN 0.544 nan 8.310 nan 0.000 0.456 86 F N 1.833 121.709 119.950 -0.124 0.000 2.408 86 F HA 0.456 4.983 4.527 0.000 0.000 0.300 86 F C 1.954 177.751 175.800 -0.005 0.000 1.090 86 F CA 0.090 58.026 58.000 -0.108 0.000 1.427 86 F CB -0.736 38.083 39.000 -0.302 0.000 1.070 86 F HN 0.338 nan 8.300 nan 0.000 0.549 87 A N -1.061 121.676 122.820 -0.139 0.000 2.431 87 A HA 0.228 4.548 4.320 0.000 0.000 0.239 87 A C 1.543 179.186 177.584 0.097 0.000 1.230 87 A CA -0.376 51.678 52.037 0.027 0.000 0.928 87 A CB -1.162 17.834 19.000 -0.007 0.000 1.006 87 A HN 0.417 nan 8.150 nan 0.000 0.520 88 F N 0.239 120.161 119.950 -0.047 0.000 2.113 88 F HA -0.169 4.358 4.527 0.000 0.000 0.297 88 F C 2.323 178.110 175.800 -0.021 0.000 1.103 88 F CA 2.299 60.273 58.000 -0.044 0.000 1.248 88 F CB -0.175 38.766 39.000 -0.099 0.000 0.999 88 F HN 0.544 nan 8.300 nan 0.000 0.475 89 H N -0.199 118.949 119.070 0.130 0.000 2.353 89 H HA -0.174 4.382 4.556 0.000 0.000 0.300 89 H C 2.074 177.372 175.328 -0.050 0.000 1.090 89 H CA 1.960 58.024 56.048 0.026 0.000 1.327 89 H CB -0.147 29.651 29.762 0.059 0.000 1.383 89 H HN 0.318 nan 8.280 nan 0.000 0.508 90 E N 0.326 120.561 120.200 0.058 0.000 2.077 90 E HA -0.097 4.253 4.350 0.000 0.000 0.193 90 E C 2.526 179.066 176.600 -0.100 0.000 0.989 90 E CA 1.277 57.673 56.400 -0.008 0.000 0.800 90 E CB -0.252 29.474 29.700 0.043 0.000 0.746 90 E HN 0.276 nan 8.360 nan 0.000 0.452 91 V N 0.835 120.692 119.914 -0.096 0.000 2.358 91 V HA -0.235 3.885 4.120 0.000 0.000 0.246 91 V C 2.270 178.201 176.094 -0.273 0.000 1.047 91 V CA 1.337 63.568 62.300 -0.115 0.000 1.035 91 V CB -0.447 31.355 31.823 -0.034 0.000 0.658 91 V HN 0.322 nan 8.190 nan 0.000 0.452 92 I N 0.481 120.804 120.570 -0.411 0.000 2.163 92 I HA -0.244 3.926 4.170 0.000 0.000 0.243 92 I C 2.564 178.488 176.117 -0.322 0.000 1.085 92 I CA 2.083 63.131 61.300 -0.418 0.000 1.347 92 I CB -1.704 36.006 38.000 -0.484 0.000 1.044 92 I HN 0.344 nan 8.210 nan 0.000 0.408 93 T N 0.768 115.109 114.554 -0.355 0.000 2.720 93 T HA -0.196 4.154 4.350 0.000 0.000 0.268 93 T C 2.041 176.634 174.700 -0.178 0.000 1.037 93 T CA 1.360 63.296 62.100 -0.274 0.000 1.144 93 T CB -0.237 68.466 68.868 -0.276 0.000 0.864 93 T HN 0.330 nan 8.240 nan 0.000 0.444 94 R N 0.334 120.736 120.500 -0.162 0.000 2.148 94 R HA 0.129 4.469 4.340 0.000 0.000 0.227 94 R C 2.419 178.617 176.300 -0.170 0.000 1.103 94 R CA 1.082 57.103 56.100 -0.132 0.000 0.983 94 R CB -0.273 29.969 30.300 -0.097 0.000 0.874 94 R HN 0.420 nan 8.270 nan 0.000 0.451 95 M N 0.190 119.663 119.600 -0.211 0.000 2.349 95 M HA -0.069 4.411 4.480 0.000 0.000 0.266 95 M C 2.160 178.361 176.300 -0.165 0.000 1.076 95 M CA 1.112 56.283 55.300 -0.215 0.000 1.126 95 M CB -0.050 32.407 32.600 -0.239 0.000 1.392 95 M HN -0.008 nan 8.290 nan 0.000 0.440 96 K N 1.158 121.468 120.400 -0.151 0.000 2.052 96 K HA -0.181 4.139 4.320 0.000 0.000 0.215 96 K C -0.936 175.606 176.600 -0.096 0.000 1.053 96 K CA 1.642 57.858 56.287 -0.119 0.000 0.934 96 K CB -0.834 31.601 32.500 -0.110 0.000 0.717 96 K HN 0.226 nan 8.250 nan 0.000 0.450 97 P HA 0.025 nan 4.420 nan 0.000 0.255 97 P C 0.764 178.017 177.300 -0.078 0.000 1.248 97 P CA 0.628 63.684 63.100 -0.072 0.000 0.807 97 P CB 0.237 31.901 31.700 -0.060 0.000 1.150 98 L N -0.519 120.645 121.223 -0.100 0.000 2.515 98 L HA 0.245 4.585 4.340 0.000 0.000 0.223 98 L C 1.582 178.388 176.870 -0.107 0.000 1.079 98 L CA -0.117 54.659 54.840 -0.106 0.000 0.857 98 L CB -0.046 41.929 42.059 -0.139 0.000 1.050 98 L HN -0.077 nan 8.230 nan 0.000 0.476 99 I N -1.834 118.670 120.570 -0.110 0.000 2.970 99 I HA 0.425 4.596 4.170 0.000 0.000 0.310 99 I C -0.449 175.616 176.117 -0.087 0.000 1.010 99 I CA -0.756 60.481 61.300 -0.106 0.000 1.228 99 I CB 1.037 38.969 38.000 -0.113 0.000 1.433 99 I HN -0.041 nan 8.210 nan 0.000 0.573 100 D N 2.167 122.516 120.400 -0.086 0.000 2.654 100 D HA 0.532 5.172 4.640 0.000 0.000 0.255 100 D C 0.844 177.097 176.300 -0.077 0.000 1.101 100 D CA -0.274 53.682 54.000 -0.074 0.000 1.116 100 D CB 1.232 41.992 40.800 -0.067 0.000 1.348 100 D HN 0.647 nan 8.370 nan 0.000 0.609 101 A N -0.034 122.746 122.820 -0.068 0.000 1.927 101 A HA -0.236 4.084 4.320 0.000 0.000 0.220 101 A C 1.638 179.171 177.584 -0.085 0.000 1.185 101 A CA 2.246 54.243 52.037 -0.068 0.000 0.639 101 A CB -0.958 18.008 19.000 -0.056 0.000 0.820 101 A HN 0.655 nan 8.150 nan 0.000 0.451 102 K N -0.569 119.772 120.400 -0.099 0.000 2.446 102 K HA 0.162 4.482 4.320 0.000 0.000 0.203 102 K C -0.517 175.985 176.600 -0.163 0.000 1.027 102 K CA 0.034 56.245 56.287 -0.127 0.000 1.166 102 K CB -0.248 32.177 32.500 -0.124 0.000 0.869 102 K HN 0.151 nan 8.250 nan 0.000 0.504 103 T N 2.507 116.972 114.554 -0.148 0.000 2.901 103 T HA 0.154 4.504 4.350 0.000 0.000 0.301 103 T C -0.195 174.370 174.700 -0.225 0.000 1.012 103 T CA -0.130 61.871 62.100 -0.165 0.000 1.135 103 T CB 0.634 69.426 68.868 -0.127 0.000 0.936 103 T HN 0.268 nan 8.240 nan 0.000 0.539 104 R N 2.364 122.683 120.500 -0.302 0.000 2.670 104 R HA 0.575 4.915 4.340 0.000 0.000 0.289 104 R C -0.961 175.201 176.300 -0.230 0.000 0.965 104 R CA -0.960 54.812 56.100 -0.547 0.000 0.899 104 R CB 1.579 31.147 30.300 -1.219 0.000 1.173 104 R HN 0.396 nan 8.270 nan 0.000 0.456 105 I N 2.116 122.677 120.570 -0.015 0.000 2.439 105 I HA 0.452 4.622 4.170 0.000 0.000 0.285 105 I C -0.117 176.334 176.117 0.556 0.000 1.021 105 I CA -0.639 60.831 61.300 0.284 0.000 1.091 105 I CB 1.296 39.455 38.000 0.266 0.000 1.242 105 I HN 0.715 nan 8.210 nan 0.000 0.439 106 A N 6.679 129.778 122.820 0.465 0.000 2.350 106 A HA 0.975 5.295 4.320 0.000 0.000 0.318 106 A C -1.620 176.196 177.584 0.386 0.000 1.132 106 A CA -0.472 51.696 52.037 0.219 0.000 0.811 106 A CB 1.582 20.564 19.000 -0.029 0.000 1.313 106 A HN 0.761 nan 8.150 nan 0.000 0.454 107 W N -1.332 120.057 121.300 0.148 0.000 3.167 107 W HA 0.626 5.286 4.660 0.000 0.000 0.324 107 W C 0.065 176.667 176.519 0.139 0.000 1.230 107 W CA -0.407 57.044 57.345 0.177 0.000 1.184 107 W CB 1.132 30.785 29.460 0.323 0.000 1.414 107 W HN 0.871 nan 8.180 nan 0.000 0.551 108 G N 0.454 109.456 108.800 0.338 0.000 3.192 108 G HA2 0.182 4.142 3.960 0.000 0.000 0.239 108 G HA3 0.182 4.142 3.960 0.000 0.000 0.239 108 G C -0.108 175.034 174.900 0.404 0.000 1.084 108 G CA -0.163 45.148 45.100 0.352 0.000 0.784 108 G HN 0.420 nan 8.290 nan 0.000 0.540 109 T N 1.791 116.593 114.554 0.414 0.000 2.934 109 T HA 0.250 4.600 4.350 0.000 0.000 0.306 109 T C -0.033 174.781 174.700 0.190 0.000 1.042 109 T CA 0.630 62.884 62.100 0.257 0.000 1.145 109 T CB 0.979 69.954 68.868 0.180 0.000 0.982 109 T HN 0.116 nan 8.240 nan 0.000 0.544 110 K N 1.919 122.378 120.400 0.099 0.000 2.323 110 K HA 0.669 4.989 4.320 0.000 0.000 0.259 110 K C 0.300 176.907 176.600 0.012 0.000 0.947 110 K CA -0.759 55.567 56.287 0.065 0.000 0.819 110 K CB 2.119 34.655 32.500 0.060 0.000 1.109 110 K HN 0.890 nan 8.250 nan 0.000 0.429 111 G N 1.604 110.394 108.800 -0.016 0.000 2.369 111 G HA2 0.076 4.036 3.960 0.000 0.000 0.295 111 G HA3 0.076 4.036 3.960 0.000 0.000 0.295 111 G C -1.783 173.065 174.900 -0.086 0.000 1.298 111 G CA -1.090 43.994 45.100 -0.027 0.000 0.940 111 G HN 0.345 nan 8.290 nan 0.000 0.536 112 L N -0.018 121.167 121.223 -0.062 0.000 2.313 112 L HA 0.872 5.212 4.340 0.000 0.000 0.268 112 L C 0.781 177.611 176.870 -0.067 0.000 1.010 112 L CA -0.800 53.987 54.840 -0.088 0.000 0.814 112 L CB 1.849 43.870 42.059 -0.063 0.000 1.304 112 L HN 1.113 nan 8.230 nan 0.000 0.441 113 A N 0.607 123.383 122.820 -0.073 0.000 2.346 113 A HA 0.560 4.880 4.320 0.000 0.000 0.313 113 A C -0.904 176.665 177.584 -0.024 0.000 1.140 113 A CA -0.792 51.231 52.037 -0.023 0.000 0.826 113 A CB 1.013 20.017 19.000 0.007 0.000 1.332 113 A HN 0.726 nan 8.150 nan 0.000 0.457 114 K N -0.027 120.351 120.400 -0.037 0.000 2.586 114 K HA 0.287 4.607 4.320 0.000 0.000 0.280 114 K C 0.762 177.329 176.600 -0.055 0.000 0.972 114 K CA 0.722 56.971 56.287 -0.062 0.000 1.040 114 K CB -0.238 32.179 32.500 -0.138 0.000 0.870 114 K HN 2.113 nan 8.250 nan 0.000 0.497 115 G N 1.259 110.039 108.800 -0.033 0.000 2.132 115 G HA2 -0.317 3.643 3.960 0.000 0.000 0.234 115 G HA3 -0.317 3.643 3.960 0.000 0.000 0.234 115 G C 0.110 175.017 174.900 0.012 0.000 0.989 115 G CA -0.007 45.084 45.100 -0.014 0.000 0.676 115 G HN 0.890 nan 8.290 nan 0.000 0.522 116 S N -1.404 114.300 115.700 0.007 0.000 3.631 116 S HA -0.214 4.256 4.470 0.000 0.000 0.366 116 S C 0.741 175.338 174.600 -0.004 0.000 0.993 116 S CA 1.768 59.978 58.200 0.017 0.000 1.167 116 S CB -0.653 62.590 63.200 0.073 0.000 0.909 116 S HN 1.030 nan 8.310 nan 0.000 0.478 117 R N -0.209 120.268 120.500 -0.039 0.000 2.540 117 R HA 0.568 4.908 4.340 0.000 0.000 0.287 117 R C -0.059 176.158 176.300 -0.139 0.000 0.980 117 R CA -0.995 55.060 56.100 -0.075 0.000 0.966 117 R CB 0.551 30.812 30.300 -0.065 0.000 1.106 117 R HN 0.078 nan 8.270 nan 0.000 0.480 118 L N 2.684 123.798 121.223 -0.182 0.000 2.467 118 L HA -0.002 4.338 4.340 0.000 0.000 0.270 118 L C 1.683 178.397 176.870 -0.260 0.000 1.205 118 L CA 0.596 55.328 54.840 -0.180 0.000 0.828 118 L CB 0.243 42.245 42.059 -0.094 0.000 1.101 118 L HN 0.633 nan 8.230 nan 0.000 0.479 119 L N 2.004 123.054 121.223 -0.288 0.000 2.127 119 L HA -0.229 4.111 4.340 0.000 0.000 0.211 119 L C 2.457 179.056 176.870 -0.452 0.000 1.089 119 L CA 1.209 55.703 54.840 -0.575 0.000 0.757 119 L CB -0.783 40.539 42.059 -1.229 0.000 0.899 119 L HN 0.874 nan 8.230 nan 0.000 0.434 120 H N 0.135 119.113 119.070 -0.153 0.000 2.456 120 H HA -0.141 4.415 4.556 0.000 0.000 0.296 120 H C 1.455 176.807 175.328 0.040 0.000 1.079 120 H CA 1.352 57.423 56.048 0.039 0.000 1.322 120 H CB -0.219 29.768 29.762 0.375 0.000 1.388 120 H HN 0.514 nan 8.280 nan 0.000 0.538 121 E N 0.857 120.762 120.200 -0.491 0.000 2.107 121 E HA -0.049 4.301 4.350 0.000 0.000 0.191 121 E C 2.555 179.107 176.600 -0.080 0.000 0.982 121 E CA 0.937 57.178 56.400 -0.265 0.000 0.809 121 E CB 0.241 29.769 29.700 -0.285 0.000 0.756 121 E HN 0.265 nan 8.360 nan 0.000 0.459 122 V N 1.129 121.004 119.914 -0.066 0.000 2.307 122 V HA -0.219 3.901 4.120 0.000 0.000 0.245 122 V C 2.368 178.473 176.094 0.018 0.000 1.045 122 V CA 1.243 63.567 62.300 0.040 0.000 1.024 122 V CB -0.350 31.559 31.823 0.145 0.000 0.651 122 V HN 0.118 nan 8.190 nan 0.000 0.449 123 V N 0.467 120.381 119.914 -0.000 0.000 2.287 123 V HA -0.283 3.837 4.120 0.000 0.000 0.248 123 V C 2.733 178.841 176.094 0.023 0.000 1.053 123 V CA 2.179 64.474 62.300 -0.008 0.000 1.027 123 V CB -1.204 30.628 31.823 0.014 0.000 0.646 123 V HN 0.560 nan 8.190 nan 0.000 0.447 124 A N -0.437 122.419 122.820 0.060 0.000 1.902 124 A HA -0.224 4.096 4.320 0.000 0.000 0.217 124 A C 2.400 180.006 177.584 0.035 0.000 1.181 124 A CA 2.528 54.607 52.037 0.069 0.000 0.623 124 A CB -0.981 18.084 19.000 0.110 0.000 0.818 124 A HN 0.508 nan 8.150 nan 0.000 0.443 125 T N -0.111 114.458 114.554 0.026 0.000 2.708 125 T HA -0.100 4.250 4.350 0.000 0.000 0.266 125 T C 1.833 176.537 174.700 0.006 0.000 1.037 125 T CA 1.543 63.656 62.100 0.021 0.000 1.146 125 T CB -0.183 68.704 68.868 0.032 0.000 0.865 125 T HN 0.480 nan 8.240 nan 0.000 0.435 126 E N 0.885 121.077 120.200 -0.014 0.000 2.112 126 E HA 0.119 4.469 4.350 0.000 0.000 0.190 126 E C 1.916 178.484 176.600 -0.053 0.000 0.979 126 E CA 0.701 57.072 56.400 -0.048 0.000 0.814 126 E CB -0.049 29.584 29.700 -0.111 0.000 0.762 126 E HN 0.457 nan 8.360 nan 0.000 0.460 127 L N -0.487 120.710 121.223 -0.044 0.000 2.766 127 L HA 0.314 4.654 4.340 0.000 0.000 0.242 127 L C 0.957 177.813 176.870 -0.023 0.000 1.136 127 L CA 0.065 54.878 54.840 -0.044 0.000 0.933 127 L CB 0.223 42.249 42.059 -0.054 0.000 1.241 127 L HN 0.065 nan 8.230 nan 0.000 0.522 128 G N 0.763 109.559 108.800 -0.006 0.000 2.760 128 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 128 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 128 G C -0.544 174.369 174.900 0.022 0.000 1.359 128 G CA -0.800 44.303 45.100 0.005 0.000 0.861 128 G HN 0.126 nan 8.290 nan 0.000 0.541 129 Q N 0.292 120.106 119.800 0.023 0.000 2.348 129 Q HA 0.447 4.787 4.340 0.000 0.000 0.251 129 Q C 0.724 176.735 176.000 0.018 0.000 1.113 129 Q CA 0.267 56.091 55.803 0.036 0.000 0.902 129 Q CB 0.747 29.505 28.738 0.032 0.000 1.333 129 Q HN 1.534 nan 8.270 nan 0.000 0.457 130 V N 0.055 119.986 119.914 0.029 0.000 3.074 130 V HA 0.723 4.843 4.120 0.000 0.000 0.314 130 V C -2.725 173.371 176.094 0.004 0.000 1.117 130 V CA -3.133 59.161 62.300 -0.010 0.000 1.014 130 V CB 1.787 33.592 31.823 -0.030 0.000 1.057 130 V HN 0.352 nan 8.190 nan 0.000 0.438 131 P HA 0.386 nan 4.420 nan 0.000 0.267 131 P C -0.706 176.630 177.300 0.060 0.000 1.205 131 P CA 0.428 63.485 63.100 -0.071 0.000 0.765 131 P CB 0.248 31.739 31.700 -0.349 0.000 0.828 132 M N 2.298 122.078 119.600 0.299 0.000 2.518 132 M HA 0.745 5.225 4.480 0.000 0.000 0.300 132 M C -0.748 175.686 176.300 0.224 0.000 1.175 132 M CA -0.666 54.880 55.300 0.409 0.000 0.890 132 M CB 2.869 35.738 32.600 0.449 0.000 1.710 132 M HN 0.270 nan 8.290 nan 0.000 0.453 133 A N 1.700 124.461 122.820 -0.099 0.000 2.520 133 A HA 0.807 5.127 4.320 0.000 0.000 0.298 133 A C -1.845 175.171 177.584 -0.946 0.000 1.051 133 A CA -0.737 51.022 52.037 -0.462 0.000 0.690 133 A CB 2.022 20.679 19.000 -0.571 0.000 1.281 133 A HN 0.667 nan 8.150 nan 0.000 0.402 134 V N 3.552 122.993 119.914 -0.789 0.000 2.495 134 V HA 0.703 4.823 4.120 0.000 0.000 0.298 134 V C -0.951 174.927 176.094 -0.360 0.000 1.031 134 V CA -0.691 61.115 62.300 -0.823 0.000 0.871 134 V CB 1.177 32.627 31.823 -0.622 0.000 0.988 134 V HN 0.698 nan 8.190 nan 0.000 0.432 135 I N 5.861 126.299 120.570 -0.219 0.000 2.377 135 I HA 0.660 4.830 4.170 0.000 0.000 0.293 135 I C -0.069 176.105 176.117 0.095 0.000 0.987 135 I CA -0.132 61.158 61.300 -0.016 0.000 1.185 135 I CB 1.778 39.828 38.000 0.084 0.000 1.341 135 I HN 0.663 nan 8.210 nan 0.000 0.455 136 S N 3.242 118.993 115.700 0.085 0.000 2.560 136 S HA 0.834 5.304 4.470 0.000 0.000 0.283 136 S C -0.692 173.921 174.600 0.021 0.000 1.141 136 S CA -0.191 58.048 58.200 0.066 0.000 0.902 136 S CB 1.700 64.919 63.200 0.033 0.000 1.104 136 S HN 1.072 nan 8.310 nan 0.000 0.454 137 G N 2.974 111.757 108.800 -0.029 0.000 2.321 137 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 137 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 137 G C -3.540 171.290 174.900 -0.117 0.000 1.287 137 G CA -0.621 44.448 45.100 -0.052 0.000 0.846 137 G HN 0.481 nan 8.290 nan 0.000 0.508 138 P HA 0.296 nan 4.420 nan 0.000 0.274 138 P C -0.224 176.987 177.300 -0.149 0.000 1.291 138 P CA 0.096 63.129 63.100 -0.112 0.000 0.815 138 P CB 0.716 32.377 31.700 -0.066 0.000 0.897 139 S N 3.286 118.833 115.700 -0.256 0.000 2.440 139 S HA 0.256 4.726 4.470 0.000 0.000 0.142 139 S C -0.101 174.286 174.600 -0.354 0.000 1.578 139 S CA -0.785 57.217 58.200 -0.331 0.000 1.260 139 S CB -0.663 62.149 63.200 -0.646 0.000 1.407 139 S HN 0.159 nan 8.310 nan 0.000 0.392 140 L N 2.194 123.328 121.223 -0.148 0.000 2.559 140 L HA 0.190 4.530 4.340 0.000 0.000 0.274 140 L C 1.860 178.736 176.870 0.010 0.000 1.205 140 L CA 0.027 54.825 54.840 -0.071 0.000 0.907 140 L CB 0.369 42.421 42.059 -0.011 0.000 1.153 140 L HN 0.753 nan 8.230 nan 0.000 0.490 141 A N 2.713 125.573 122.820 0.066 0.000 1.933 141 A HA -0.183 4.137 4.320 0.000 0.000 0.218 141 A C 2.246 179.901 177.584 0.118 0.000 1.175 141 A CA 2.043 54.206 52.037 0.210 0.000 0.628 141 A CB -0.702 18.456 19.000 0.263 0.000 0.814 141 A HN 0.895 nan 8.150 nan 0.000 0.444 142 T N -1.727 112.881 114.554 0.091 0.000 2.788 142 T HA -0.147 4.203 4.350 0.000 0.000 0.268 142 T C 1.576 176.296 174.700 0.032 0.000 1.044 142 T CA 1.496 63.641 62.100 0.075 0.000 1.139 142 T CB -0.420 68.529 68.868 0.136 0.000 0.867 142 T HN 0.642 nan 8.240 nan 0.000 0.454 143 E N 0.780 121.014 120.200 0.056 0.000 2.107 143 E HA -0.022 4.328 4.350 0.000 0.000 0.191 143 E C 2.422 179.056 176.600 0.058 0.000 0.982 143 E CA 0.852 57.287 56.400 0.059 0.000 0.809 143 E CB -0.255 29.481 29.700 0.060 0.000 0.756 143 E HN 0.371 nan 8.360 nan 0.000 0.459 144 V N 1.675 121.646 119.914 0.095 0.000 2.270 144 V HA -0.266 3.854 4.120 0.000 0.000 0.245 144 V C 2.440 178.519 176.094 -0.024 0.000 1.043 144 V CA 1.859 64.244 62.300 0.143 0.000 1.014 144 V CB -0.806 31.204 31.823 0.311 0.000 0.645 144 V HN 0.293 nan 8.190 nan 0.000 0.447 145 A N 0.179 122.897 122.820 -0.169 0.000 1.948 145 A HA -0.166 4.154 4.320 0.000 0.000 0.220 145 A C 2.213 179.489 177.584 -0.513 0.000 1.177 145 A CA 2.154 53.881 52.037 -0.515 0.000 0.636 145 A CB -0.717 17.678 19.000 -1.009 0.000 0.815 145 A HN 0.649 nan 8.150 nan 0.000 0.449 146 A N -1.485 121.181 122.820 -0.255 0.000 2.238 146 A HA 0.235 4.555 4.320 0.000 0.000 0.208 146 A C 0.958 178.576 177.584 0.057 0.000 1.177 146 A CA 0.927 52.988 52.037 0.040 0.000 0.804 146 A CB -0.670 18.422 19.000 0.153 0.000 0.823 146 A HN 0.822 nan 8.150 nan 0.000 0.482 147 N N -1.688 117.025 118.700 0.022 0.000 2.741 147 N HA -0.139 4.601 4.740 0.000 0.000 0.250 147 N C -0.494 175.056 175.510 0.066 0.000 1.115 147 N CA 0.663 53.744 53.050 0.051 0.000 0.724 147 N CB -2.034 36.483 38.487 0.050 0.000 1.090 147 N HN 0.494 nan 8.380 nan 0.000 0.558 148 L N -0.013 121.253 121.223 0.071 0.000 2.418 148 L HA 0.438 4.778 4.340 0.000 0.000 0.265 148 L C -1.518 175.395 176.870 0.072 0.000 1.143 148 L CA -1.736 53.144 54.840 0.066 0.000 0.809 148 L CB 0.348 42.444 42.059 0.061 0.000 1.124 148 L HN 0.001 nan 8.230 nan 0.000 0.456 149 P HA 0.100 nan 4.420 nan 0.000 0.268 149 P C -1.033 176.288 177.300 0.034 0.000 1.204 149 P CA 0.173 63.297 63.100 0.041 0.000 0.768 149 P CB 0.675 32.392 31.700 0.027 0.000 0.842 150 T N 1.536 116.095 114.554 0.009 0.000 2.933 150 T HA 0.714 5.064 4.350 0.000 0.000 0.305 150 T C -1.145 173.447 174.700 -0.180 0.000 1.092 150 T CA -0.479 61.592 62.100 -0.049 0.000 1.008 150 T CB 1.907 70.797 68.868 0.037 0.000 1.102 150 T HN 0.294 nan 8.240 nan 0.000 0.469 151 A N 2.020 124.761 122.820 -0.131 0.000 2.359 151 A HA 0.897 5.217 4.320 0.000 0.000 0.303 151 A C -0.433 177.105 177.584 -0.078 0.000 1.066 151 A CA -0.765 51.232 52.037 -0.066 0.000 0.730 151 A CB 1.014 20.111 19.000 0.162 0.000 1.211 151 A HN 1.135 nan 8.150 nan 0.000 0.439 152 V N -0.480 119.369 119.914 -0.107 0.000 3.102 152 V HA 0.904 5.024 4.120 0.000 0.000 0.312 152 V C -0.046 176.073 176.094 0.041 0.000 1.135 152 V CA -0.695 61.587 62.300 -0.030 0.000 1.022 152 V CB 1.581 33.405 31.823 0.001 0.000 1.056 152 V HN 0.771 nan 8.190 nan 0.000 0.436 153 S N 1.524 117.247 115.700 0.040 0.000 2.651 153 S HA 0.873 5.343 4.470 0.000 0.000 0.291 153 S C -0.787 173.808 174.600 -0.008 0.000 1.141 153 S CA -0.463 57.759 58.200 0.037 0.000 1.027 153 S CB 1.362 64.574 63.200 0.019 0.000 1.043 153 S HN 1.066 nan 8.310 nan 0.000 0.530 154 L N 2.178 123.379 121.223 -0.037 0.000 2.482 154 L HA 0.768 5.108 4.340 0.000 0.000 0.269 154 L C -0.800 176.005 176.870 -0.110 0.000 0.967 154 L CA -0.298 54.484 54.840 -0.097 0.000 0.851 154 L CB 0.932 42.919 42.059 -0.119 0.000 1.242 154 L HN 0.709 nan 8.230 nan 0.000 0.404 155 A N 3.330 126.066 122.820 -0.140 0.000 2.317 155 A HA 0.911 5.231 4.320 0.000 0.000 0.327 155 A C -0.550 176.935 177.584 -0.166 0.000 1.178 155 A CA -0.243 51.720 52.037 -0.123 0.000 0.817 155 A CB 1.509 20.450 19.000 -0.097 0.000 1.189 155 A HN 0.778 nan 8.150 nan 0.000 0.489 156 S N 0.146 115.778 115.700 -0.113 0.000 2.618 156 S HA 0.479 4.949 4.470 0.000 0.000 0.277 156 S C -0.017 174.574 174.600 -0.014 0.000 1.138 156 S CA -0.286 57.868 58.200 -0.078 0.000 0.844 156 S CB 1.109 64.258 63.200 -0.085 0.000 1.127 156 S HN 0.916 nan 8.310 nan 0.000 0.474 157 N N 2.082 120.807 118.700 0.042 0.000 2.230 157 N HA 0.134 4.874 4.740 0.000 0.000 0.202 157 N C -0.365 175.182 175.510 0.061 0.000 1.119 157 N CA -0.153 52.922 53.050 0.041 0.000 0.851 157 N CB -0.136 38.382 38.487 0.051 0.000 0.990 157 N HN 0.472 nan 8.380 nan 0.000 0.497 158 N N 0.010 118.766 118.700 0.093 0.000 2.500 158 N HA 0.159 4.899 4.740 0.000 0.000 0.291 158 N C -0.426 175.144 175.510 0.100 0.000 1.092 158 N CA -0.128 52.983 53.050 0.101 0.000 0.890 158 N CB 1.904 40.471 38.487 0.134 0.000 1.466 158 N HN -0.115 nan 8.380 nan 0.000 0.507 159 S N 2.380 118.115 115.700 0.058 0.000 2.370 159 S HA -0.195 4.275 4.470 0.000 0.000 0.226 159 S C 1.545 176.181 174.600 0.060 0.000 1.033 159 S CA 1.283 59.508 58.200 0.042 0.000 1.011 159 S CB -0.032 63.184 63.200 0.026 0.000 0.852 159 S HN 0.675 nan 8.310 nan 0.000 0.457 160 Q N 0.529 120.376 119.800 0.077 0.000 2.079 160 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 160 Q C 1.744 177.838 176.000 0.156 0.000 0.974 160 Q CA 1.311 57.168 55.803 0.090 0.000 0.840 160 Q CB -0.563 28.212 28.738 0.063 0.000 0.898 160 Q HN 0.469 nan 8.270 nan 0.000 0.430 161 F N 0.060 119.997 119.950 -0.023 0.000 2.134 161 F HA -0.108 4.419 4.527 0.000 0.000 0.299 161 F C 2.433 178.219 175.800 -0.024 0.000 1.097 161 F CA 1.615 59.594 58.000 -0.034 0.000 1.264 161 F CB -1.082 37.894 39.000 -0.040 0.000 1.001 161 F HN 0.160 nan 8.300 nan 0.000 0.479 162 S N -0.052 115.634 115.700 -0.023 0.000 2.359 162 S HA -0.229 4.241 4.470 0.000 0.000 0.224 162 S C 2.172 176.730 174.600 -0.070 0.000 1.035 162 S CA 1.715 59.833 58.200 -0.136 0.000 1.018 162 S CB -0.326 62.826 63.200 -0.080 0.000 0.876 162 S HN 0.476 nan 8.310 nan 0.000 0.448 163 K N 0.431 120.834 120.400 0.005 0.000 2.057 163 K HA -0.089 4.231 4.320 0.000 0.000 0.207 163 K C 1.883 178.544 176.600 0.102 0.000 1.049 163 K CA 1.621 57.927 56.287 0.032 0.000 0.931 163 K CB -0.276 32.256 32.500 0.053 0.000 0.714 163 K HN 0.378 nan 8.250 nan 0.000 0.440 164 D N 1.028 121.524 120.400 0.160 0.000 2.097 164 D HA -0.132 4.508 4.640 0.000 0.000 0.195 164 D C 1.967 178.413 176.300 0.243 0.000 0.989 164 D CA 1.032 55.214 54.000 0.304 0.000 0.827 164 D CB -0.216 40.667 40.800 0.138 0.000 0.966 164 D HN 0.110 nan 8.370 nan 0.000 0.456 165 L N 0.392 121.625 121.223 0.018 0.000 2.046 165 L HA -0.106 4.234 4.340 0.000 0.000 0.208 165 L C 2.528 179.408 176.870 0.017 0.000 1.077 165 L CA 0.699 55.507 54.840 -0.052 0.000 0.747 165 L CB -0.281 41.603 42.059 -0.290 0.000 0.896 165 L HN 0.011 nan 8.230 nan 0.000 0.432 166 I N -0.272 120.291 120.570 -0.012 0.000 2.315 166 I HA -0.279 3.891 4.170 0.000 0.000 0.248 166 I C 2.593 178.736 176.117 0.042 0.000 1.117 166 I CA 1.222 62.513 61.300 -0.016 0.000 1.404 166 I CB -0.227 37.709 38.000 -0.108 0.000 1.071 166 I HN 0.343 nan 8.210 nan 0.000 0.419 167 E N 1.242 121.480 120.200 0.063 0.000 2.110 167 E HA -0.227 4.123 4.350 0.000 0.000 0.193 167 E C 2.364 178.964 176.600 -0.000 0.000 0.988 167 E CA 1.109 57.492 56.400 -0.029 0.000 0.804 167 E CB 0.112 29.687 29.700 -0.208 0.000 0.745 167 E HN 0.371 nan 8.360 nan 0.000 0.458 168 R N -0.240 120.381 120.500 0.202 0.000 2.066 168 R HA -0.061 4.279 4.340 0.000 0.000 0.232 168 R C 2.471 178.818 176.300 0.077 0.000 1.131 168 R CA 1.241 57.454 56.100 0.189 0.000 0.955 168 R CB -0.110 30.323 30.300 0.222 0.000 0.851 168 R HN 0.257 nan 8.270 nan 0.000 0.432 169 L N -1.104 120.172 121.223 0.088 0.000 2.168 169 L HA 0.023 4.363 4.340 0.000 0.000 0.203 169 L C 0.930 177.927 176.870 0.212 0.000 1.078 169 L CA 0.075 54.981 54.840 0.111 0.000 0.780 169 L CB -0.270 41.898 42.059 0.181 0.000 0.939 169 L HN 0.156 nan 8.230 nan 0.000 0.451 170 H N 0.599 119.707 119.070 0.063 0.000 3.091 170 H HA 0.331 4.887 4.556 0.000 0.000 0.289 170 H C 0.185 175.520 175.328 0.011 0.000 0.995 170 H CA 0.407 56.460 56.048 0.009 0.000 1.461 170 H CB 0.333 30.043 29.762 -0.087 0.000 1.510 170 H HN 0.181 nan 8.280 nan 0.000 0.546 171 G N 2.920 111.546 108.800 -0.289 0.000 2.975 171 G HA2 0.078 4.038 3.960 0.000 0.000 0.291 171 G HA3 0.078 4.038 3.960 0.000 0.000 0.291 171 G C 0.169 174.908 174.900 -0.269 0.000 1.334 171 G CA -0.417 44.560 45.100 -0.205 0.000 0.843 171 G HN 0.598 nan 8.290 nan 0.000 0.548 172 Q N -0.869 118.852 119.800 -0.131 0.000 2.050 172 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 172 Q C 2.170 178.127 176.000 -0.070 0.000 0.980 172 Q CA 1.313 57.058 55.803 -0.096 0.000 0.840 172 Q CB -0.007 28.706 28.738 -0.042 0.000 0.898 172 Q HN 0.474 nan 8.270 nan 0.000 0.424 173 R N -1.619 118.870 120.500 -0.018 0.000 2.365 173 R HA 0.139 4.479 4.340 0.000 0.000 0.223 173 R C -0.513 175.838 176.300 0.085 0.000 0.899 173 R CA -0.192 55.925 56.100 0.027 0.000 1.059 173 R CB 0.731 31.061 30.300 0.050 0.000 1.086 173 R HN 0.067 nan 8.270 nan 0.000 0.522 174 F N 1.928 121.829 119.950 -0.081 0.000 2.434 174 F HA 0.407 4.934 4.527 0.000 0.000 0.355 174 F C -0.653 175.073 175.800 -0.124 0.000 1.115 174 F CA -0.802 57.168 58.000 -0.050 0.000 1.010 174 F CB 0.726 39.712 39.000 -0.023 0.000 1.234 174 F HN -0.335 nan 8.300 nan 0.000 0.439 175 R N 4.843 125.077 120.500 -0.442 0.000 2.562 175 R HA 0.767 5.107 4.340 0.000 0.000 0.298 175 R C -1.604 174.432 176.300 -0.441 0.000 0.961 175 R CA -1.206 54.680 56.100 -0.357 0.000 0.881 175 R CB 2.483 32.623 30.300 -0.267 0.000 1.159 175 R HN 0.378 nan 8.270 nan 0.000 0.450 176 V N 3.724 123.478 119.914 -0.266 0.000 2.483 176 V HA 0.355 4.475 4.120 0.000 0.000 0.297 176 V C -1.240 174.519 176.094 -0.558 0.000 1.027 176 V CA -0.891 61.215 62.300 -0.322 0.000 0.855 176 V CB 1.131 32.904 31.823 -0.084 0.000 0.995 176 V HN 0.604 nan 8.190 nan 0.000 0.424 177 Y N 2.556 122.810 120.300 -0.077 0.000 2.352 177 Y HA 0.483 5.033 4.550 0.000 0.000 0.339 177 Y C 0.710 176.555 175.900 -0.090 0.000 0.992 177 Y CA -1.015 57.028 58.100 -0.096 0.000 1.100 177 Y CB 1.419 39.838 38.460 -0.069 0.000 1.192 177 Y HN 0.466 nan 8.280 nan 0.000 0.458 178 K N 2.650 123.072 120.400 0.037 0.000 2.436 178 K HA 0.062 4.382 4.320 0.000 0.000 0.275 178 K C -0.291 176.314 176.600 0.009 0.000 0.999 178 K CA 0.059 56.342 56.287 -0.007 0.000 0.980 178 K CB 0.348 32.833 32.500 -0.024 0.000 0.919 178 K HN 0.563 nan 8.250 nan 0.000 0.484 179 N N 1.872 120.562 118.700 -0.016 0.000 2.336 179 N HA 0.094 4.835 4.740 0.000 0.000 0.290 179 N C -1.078 174.415 175.510 -0.028 0.000 1.058 179 N CA -0.382 52.658 53.050 -0.017 0.000 0.865 179 N CB 1.634 40.112 38.487 -0.015 0.000 1.581 179 N HN 0.385 nan 8.380 nan 0.000 0.480 180 D N 0.705 121.092 120.400 -0.022 0.000 2.328 180 D HA 0.034 4.674 4.640 0.000 0.000 0.221 180 D C -0.579 175.708 176.300 -0.023 0.000 1.072 180 D CA 0.398 54.384 54.000 -0.023 0.000 0.850 180 D CB 0.227 41.018 40.800 -0.015 0.000 0.922 180 D HN 0.486 nan 8.370 nan 0.000 0.516 181 D N 0.855 121.242 120.400 -0.021 0.000 2.514 181 D HA 0.090 4.730 4.640 0.000 0.000 0.267 181 D C 1.198 177.487 176.300 -0.018 0.000 1.165 181 D CA -0.274 53.718 54.000 -0.013 0.000 0.958 181 D CB 0.293 41.092 40.800 -0.002 0.000 0.992 181 D HN -0.108 nan 8.370 nan 0.000 0.506 182 M N 2.422 121.999 119.600 -0.038 0.000 2.086 182 M HA -0.119 4.361 4.480 0.000 0.000 0.261 182 M C 1.356 177.664 176.300 0.013 0.000 1.067 182 M CA 1.514 56.788 55.300 -0.043 0.000 1.116 182 M CB 0.062 32.599 32.600 -0.105 0.000 1.348 182 M HN 0.396 nan 8.290 nan 0.000 0.407 183 I N 0.034 120.615 120.570 0.019 0.000 2.151 183 I HA -0.260 3.910 4.170 0.000 0.000 0.243 183 I C 2.491 178.652 176.117 0.074 0.000 1.080 183 I CA 1.653 63.008 61.300 0.093 0.000 1.339 183 I CB -1.017 37.054 38.000 0.118 0.000 1.039 183 I HN 0.505 nan 8.210 nan 0.000 0.409 184 G N -0.027 108.803 108.800 0.050 0.000 2.408 184 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 184 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 184 G C 1.690 176.608 174.900 0.030 0.000 1.150 184 G CA 0.705 45.828 45.100 0.040 0.000 0.776 184 G HN 0.252 nan 8.290 nan 0.000 0.542 185 V N 0.589 120.518 119.914 0.025 0.000 2.358 185 V HA -0.150 3.970 4.120 0.000 0.000 0.246 185 V C 2.658 178.778 176.094 0.042 0.000 1.047 185 V CA 2.109 64.422 62.300 0.020 0.000 1.035 185 V CB -0.434 31.388 31.823 -0.002 0.000 0.658 185 V HN 0.447 nan 8.190 nan 0.000 0.452 186 E N 0.008 120.252 120.200 0.074 0.000 2.051 186 E HA -0.188 4.162 4.350 0.000 0.000 0.192 186 E C 2.259 178.884 176.600 0.043 0.000 0.991 186 E CA 1.305 57.767 56.400 0.104 0.000 0.799 186 E CB -0.199 29.608 29.700 0.177 0.000 0.748 186 E HN 0.483 nan 8.360 nan 0.000 0.449 187 L N 0.355 121.587 121.223 0.016 0.000 2.046 187 L HA -0.226 4.114 4.340 0.000 0.000 0.208 187 L C 2.663 179.532 176.870 -0.001 0.000 1.077 187 L CA 0.805 55.630 54.840 -0.025 0.000 0.747 187 L CB -0.386 41.646 42.059 -0.045 0.000 0.896 187 L HN 0.315 nan 8.230 nan 0.000 0.432 188 C N -0.030 119.279 119.300 0.014 0.000 2.429 188 C HA -0.110 4.350 4.460 0.000 0.000 0.277 188 C C 2.892 177.892 174.990 0.017 0.000 1.262 188 C CA 0.904 59.931 59.018 0.016 0.000 1.733 188 C CB -1.584 26.164 27.740 0.014 0.000 2.010 188 C HN 0.713 nan 8.230 nan 0.000 0.483 189 G N 0.593 109.405 108.800 0.021 0.000 2.432 189 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 189 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 189 G C 1.711 176.627 174.900 0.026 0.000 1.135 189 G CA 1.353 46.468 45.100 0.025 0.000 0.767 189 G HN 0.667 nan 8.290 nan 0.000 0.550 190 S N -0.482 115.230 115.700 0.020 0.000 2.527 190 S HA 0.131 4.601 4.470 0.000 0.000 0.222 190 S C 1.810 176.429 174.600 0.031 0.000 0.985 190 S CA 0.862 59.073 58.200 0.018 0.000 0.921 190 S CB 0.438 63.632 63.200 -0.009 0.000 0.772 190 S HN 0.084 nan 8.310 nan 0.000 0.529 191 V N 1.725 121.658 119.914 0.031 0.000 3.379 191 V HA 0.077 4.197 4.120 0.000 0.000 0.249 191 V C 2.328 178.451 176.094 0.048 0.000 1.184 191 V CA 1.002 63.329 62.300 0.046 0.000 1.106 191 V CB 0.134 31.984 31.823 0.044 0.000 0.826 191 V HN 0.581 nan 8.190 nan 0.000 0.465 192 K N 1.206 121.627 120.400 0.035 0.000 2.103 192 K HA -0.156 4.164 4.320 0.000 0.000 0.207 192 K C 1.563 178.185 176.600 0.037 0.000 1.048 192 K CA 2.107 58.412 56.287 0.030 0.000 0.930 192 K CB -0.617 31.891 32.500 0.013 0.000 0.716 192 K HN 0.333 nan 8.250 nan 0.000 0.444 193 N N 0.837 119.562 118.700 0.042 0.000 2.244 193 N HA -0.047 4.693 4.740 0.000 0.000 0.183 193 N C 1.753 177.306 175.510 0.071 0.000 1.016 193 N CA 1.468 54.549 53.050 0.052 0.000 0.866 193 N CB -0.175 38.344 38.487 0.054 0.000 0.980 193 N HN 0.323 nan 8.380 nan 0.000 0.430 194 I N 0.879 121.494 120.570 0.076 0.000 2.179 194 I HA -0.221 3.949 4.170 0.000 0.000 0.242 194 I C 1.989 178.158 176.117 0.088 0.000 1.088 194 I CA 0.897 62.252 61.300 0.091 0.000 1.357 194 I CB -0.312 37.748 38.000 0.100 0.000 1.051 194 I HN 0.036 nan 8.210 nan 0.000 0.409 195 L N 0.709 121.976 121.223 0.074 0.000 2.141 195 L HA -0.151 4.189 4.340 0.000 0.000 0.209 195 L C 2.832 179.736 176.870 0.058 0.000 1.094 195 L CA 1.138 56.017 54.840 0.064 0.000 0.763 195 L CB -0.739 41.352 42.059 0.053 0.000 0.908 195 L HN 0.239 nan 8.230 nan 0.000 0.437 196 A N 0.201 123.056 122.820 0.058 0.000 2.015 196 A HA -0.104 4.216 4.320 0.000 0.000 0.219 196 A C 2.216 179.845 177.584 0.075 0.000 1.163 196 A CA 1.105 53.176 52.037 0.057 0.000 0.646 196 A CB -0.484 18.547 19.000 0.052 0.000 0.806 196 A HN 0.343 nan 8.150 nan 0.000 0.448 197 I N -0.352 120.278 120.570 0.100 0.000 2.202 197 I HA -0.254 3.916 4.170 0.000 0.000 0.242 197 I C 2.987 179.145 176.117 0.068 0.000 1.091 197 I CA 0.990 62.366 61.300 0.127 0.000 1.368 197 I CB -0.373 37.743 38.000 0.193 0.000 1.058 197 I HN 0.355 nan 8.210 nan 0.000 0.410 198 A N 1.063 123.921 122.820 0.064 0.000 1.883 198 A HA -0.252 4.068 4.320 0.000 0.000 0.217 198 A C 2.457 180.059 177.584 0.030 0.000 1.186 198 A CA 2.685 54.750 52.037 0.045 0.000 0.624 198 A CB -1.276 17.758 19.000 0.056 0.000 0.822 198 A HN 0.533 nan 8.150 nan 0.000 0.444 199 T N -2.758 111.815 114.554 0.032 0.000 2.821 199 T HA 0.060 4.410 4.350 0.000 0.000 0.267 199 T C 1.919 176.628 174.700 0.015 0.000 1.046 199 T CA 1.501 63.614 62.100 0.023 0.000 1.139 199 T CB -0.922 67.960 68.868 0.024 0.000 0.871 199 T HN 0.436 nan 8.240 nan 0.000 0.454 200 G N 1.707 110.519 108.800 0.020 0.000 2.440 200 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 200 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 200 G C 1.541 176.431 174.900 -0.018 0.000 1.154 200 G CA 0.858 45.962 45.100 0.008 0.000 0.767 200 G HN 0.563 nan 8.290 nan 0.000 0.552 201 I N 0.649 121.204 120.570 -0.025 0.000 2.163 201 I HA -0.211 3.959 4.170 0.000 0.000 0.243 201 I C 3.030 179.131 176.117 -0.027 0.000 1.085 201 I CA 1.406 62.680 61.300 -0.043 0.000 1.347 201 I CB -0.315 37.661 38.000 -0.040 0.000 1.044 201 I HN 0.277 nan 8.210 nan 0.000 0.408 202 S N 0.632 116.325 115.700 -0.011 0.000 2.359 202 S HA -0.247 4.223 4.470 0.000 0.000 0.224 202 S C 1.715 176.310 174.600 -0.008 0.000 1.035 202 S CA 2.078 60.275 58.200 -0.006 0.000 1.018 202 S CB -0.318 62.883 63.200 0.003 0.000 0.876 202 S HN 0.378 nan 8.310 nan 0.000 0.448 203 D N 0.586 120.982 120.400 -0.006 0.000 2.144 203 D HA -0.010 4.630 4.640 0.000 0.000 0.199 203 D C 2.097 178.389 176.300 -0.013 0.000 0.984 203 D CA 1.259 55.256 54.000 -0.006 0.000 0.834 203 D CB -1.060 39.739 40.800 -0.002 0.000 0.955 203 D HN 0.538 nan 8.370 nan 0.000 0.465 204 G N 0.459 109.246 108.800 -0.023 0.000 2.432 204 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 204 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 204 G C 1.547 176.430 174.900 -0.028 0.000 1.135 204 G CA 0.176 45.257 45.100 -0.032 0.000 0.767 204 G HN 0.284 nan 8.290 nan 0.000 0.550 205 L N -0.612 120.596 121.223 -0.025 0.000 2.599 205 L HA 0.188 4.528 4.340 0.000 0.000 0.230 205 L C 0.923 177.785 176.870 -0.014 0.000 1.141 205 L CA 0.095 54.923 54.840 -0.020 0.000 0.877 205 L CB -0.044 42.004 42.059 -0.018 0.000 1.009 205 L HN 0.166 nan 8.230 nan 0.000 0.447 206 K N -0.353 120.040 120.400 -0.012 0.000 3.096 206 K HA -0.205 4.115 4.320 0.000 0.000 0.266 206 K C 0.848 177.445 176.600 -0.005 0.000 1.043 206 K CA 0.122 56.405 56.287 -0.008 0.000 0.758 206 K CB -1.676 30.820 32.500 -0.008 0.000 1.260 206 K HN 0.334 nan 8.250 nan 0.000 0.481 207 L N -0.307 120.913 121.223 -0.005 0.000 2.395 207 L HA -0.000 4.340 4.340 0.000 0.000 0.218 207 L C 1.223 178.093 176.870 -0.001 0.000 1.130 207 L CA 0.916 55.755 54.840 -0.002 0.000 0.826 207 L CB -0.287 41.771 42.059 -0.001 0.000 0.941 207 L HN 0.657 nan 8.230 nan 0.000 0.451 208 G N -1.364 107.435 108.800 -0.000 0.000 2.612 208 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 208 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 208 G C 0.300 175.201 174.900 0.002 0.000 1.274 208 G CA -0.300 44.801 45.100 0.001 0.000 0.849 208 G HN -0.061 nan 8.290 nan 0.000 0.595 209 S N 0.225 115.927 115.700 0.003 0.000 2.382 209 S HA -0.138 4.332 4.470 0.000 0.000 0.228 209 S C 2.250 176.853 174.600 0.004 0.000 1.027 209 S CA 1.752 59.954 58.200 0.003 0.000 0.991 209 S CB -0.265 62.937 63.200 0.003 0.000 0.823 209 S HN 0.649 nan 8.310 nan 0.000 0.469 210 N N 2.236 120.938 118.700 0.003 0.000 2.084 210 N HA -0.012 4.729 4.740 0.000 0.000 0.190 210 N C 1.879 177.392 175.510 0.004 0.000 1.030 210 N CA 1.432 54.484 53.050 0.003 0.000 0.849 210 N CB -0.808 37.680 38.487 0.003 0.000 1.012 210 N HN 0.421 nan 8.380 nan 0.000 0.423 211 A N 1.200 124.023 122.820 0.004 0.000 1.908 211 A HA -0.168 4.153 4.320 0.000 0.000 0.218 211 A C 2.263 179.851 177.584 0.007 0.000 1.181 211 A CA 1.659 53.699 52.037 0.006 0.000 0.627 211 A CB -0.586 18.417 19.000 0.005 0.000 0.818 211 A HN 0.307 nan 8.150 nan 0.000 0.445 212 R N -0.353 120.152 120.500 0.007 0.000 2.083 212 R HA -0.122 4.218 4.340 0.000 0.000 0.237 212 R C 2.278 178.584 176.300 0.009 0.000 1.137 212 R CA 1.628 57.733 56.100 0.009 0.000 0.951 212 R CB -0.459 29.846 30.300 0.008 0.000 0.851 212 R HN 0.426 nan 8.270 nan 0.000 0.434 213 A N 0.656 123.481 122.820 0.007 0.000 1.902 213 A HA -0.107 4.213 4.320 0.000 0.000 0.217 213 A C 2.379 179.968 177.584 0.008 0.000 1.181 213 A CA 1.711 53.752 52.037 0.007 0.000 0.623 213 A CB -0.846 18.157 19.000 0.004 0.000 0.818 213 A HN 0.569 nan 8.150 nan 0.000 0.443 214 A N -0.229 122.596 122.820 0.008 0.000 1.877 214 A HA -0.059 4.261 4.320 0.000 0.000 0.216 214 A C 2.178 179.769 177.584 0.012 0.000 1.186 214 A CA 1.524 53.566 52.037 0.009 0.000 0.620 214 A CB -0.640 18.365 19.000 0.008 0.000 0.822 214 A HN 0.474 nan 8.150 nan 0.000 0.443 215 L N -0.572 120.659 121.223 0.014 0.000 2.046 215 L HA -0.190 4.150 4.340 0.000 0.000 0.208 215 L C 2.495 179.377 176.870 0.021 0.000 1.077 215 L CA 1.222 56.073 54.840 0.019 0.000 0.747 215 L CB -0.520 41.551 42.059 0.021 0.000 0.896 215 L HN 0.392 nan 8.230 nan 0.000 0.432 216 I N -0.157 120.423 120.570 0.017 0.000 2.208 216 I HA -0.312 3.858 4.170 0.000 0.000 0.245 216 I C 2.766 178.892 176.117 0.015 0.000 1.097 216 I CA 1.977 63.286 61.300 0.016 0.000 1.363 216 I CB -0.603 37.404 38.000 0.012 0.000 1.051 216 I HN 0.468 nan 8.210 nan 0.000 0.413 217 T N -0.967 113.595 114.554 0.012 0.000 2.746 217 T HA -0.197 4.153 4.350 0.000 0.000 0.267 217 T C 2.013 176.721 174.700 0.013 0.000 1.039 217 T CA 1.043 63.149 62.100 0.010 0.000 1.142 217 T CB -0.452 68.421 68.868 0.007 0.000 0.866 217 T HN 0.290 nan 8.240 nan 0.000 0.444 218 R N 0.989 121.499 120.500 0.016 0.000 2.096 218 R HA 0.097 4.437 4.340 0.000 0.000 0.235 218 R C 2.993 179.308 176.300 0.025 0.000 1.127 218 R CA 1.166 57.277 56.100 0.019 0.000 0.968 218 R CB -0.925 29.387 30.300 0.020 0.000 0.861 218 R HN 0.583 nan 8.270 nan 0.000 0.440 219 G N 1.388 110.206 108.800 0.029 0.000 2.459 219 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 219 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 219 G C 1.315 176.233 174.900 0.031 0.000 1.183 219 G CA 0.523 45.644 45.100 0.035 0.000 0.776 219 G HN 0.180 nan 8.290 nan 0.000 0.552 220 L N 0.886 122.123 121.223 0.023 0.000 2.131 220 L HA -0.020 4.320 4.340 0.000 0.000 0.210 220 L C 2.998 179.880 176.870 0.020 0.000 1.092 220 L CA 2.318 57.169 54.840 0.019 0.000 0.759 220 L CB -0.693 41.373 42.059 0.012 0.000 0.903 220 L HN 0.206 nan 8.230 nan 0.000 0.435 221 T N -0.210 114.355 114.554 0.019 0.000 2.684 221 T HA -0.231 4.119 4.350 0.000 0.000 0.267 221 T C 1.610 176.324 174.700 0.023 0.000 1.036 221 T CA 1.754 63.864 62.100 0.017 0.000 1.148 221 T CB -0.272 68.604 68.868 0.013 0.000 0.863 221 T HN 0.691 nan 8.240 nan 0.000 0.436 222 E N 1.133 121.351 120.200 0.029 0.000 2.152 222 E HA -0.089 4.261 4.350 0.000 0.000 0.192 222 E C 2.307 178.935 176.600 0.047 0.000 0.983 222 E CA 0.761 57.184 56.400 0.037 0.000 0.818 222 E CB -0.455 29.273 29.700 0.048 0.000 0.758 222 E HN 0.453 nan 8.360 nan 0.000 0.467 223 M N 1.514 121.140 119.600 0.043 0.000 2.108 223 M HA -0.094 4.386 4.480 0.000 0.000 0.261 223 M C 2.250 178.574 176.300 0.040 0.000 1.066 223 M CA 2.334 57.658 55.300 0.041 0.000 1.107 223 M CB -0.399 32.221 32.600 0.032 0.000 1.356 223 M HN 0.271 nan 8.290 nan 0.000 0.406 224 G N 0.018 108.838 108.800 0.033 0.000 2.418 224 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 224 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 224 G C 1.573 176.496 174.900 0.039 0.000 1.158 224 G CA 1.017 46.136 45.100 0.031 0.000 0.771 224 G HN 0.516 nan 8.290 nan 0.000 0.545 225 R N -0.484 120.039 120.500 0.039 0.000 2.073 225 R HA -0.029 4.311 4.340 0.000 0.000 0.234 225 R C 2.469 178.814 176.300 0.074 0.000 1.134 225 R CA 1.404 57.529 56.100 0.043 0.000 0.952 225 R CB -0.417 29.903 30.300 0.032 0.000 0.850 225 R HN 0.339 nan 8.270 nan 0.000 0.433 226 L N 0.550 121.826 121.223 0.089 0.000 2.012 226 L HA -0.146 4.194 4.340 0.000 0.000 0.210 226 L C 2.118 179.095 176.870 0.177 0.000 1.073 226 L CA 1.580 56.502 54.840 0.137 0.000 0.748 226 L CB -0.506 41.601 42.059 0.080 0.000 0.891 226 L HN 0.029 nan 8.230 nan 0.000 0.431 227 V N -0.153 119.825 119.914 0.106 0.000 2.287 227 V HA -0.318 3.802 4.120 0.000 0.000 0.248 227 V C 2.800 178.962 176.094 0.114 0.000 1.053 227 V CA 1.964 64.325 62.300 0.102 0.000 1.027 227 V CB -1.104 30.755 31.823 0.058 0.000 0.646 227 V HN 0.776 nan 8.190 nan 0.000 0.447 228 S N -0.287 115.461 115.700 0.079 0.000 2.368 228 S HA -0.166 4.304 4.470 0.000 0.000 0.225 228 S C 1.962 176.581 174.600 0.032 0.000 1.030 228 S CA 1.636 59.865 58.200 0.048 0.000 0.999 228 S CB -0.674 62.542 63.200 0.026 0.000 0.844 228 S HN 0.299 nan 8.310 nan 0.000 0.459 229 V N 0.638 120.574 119.914 0.036 0.000 2.392 229 V HA -0.101 4.019 4.120 0.000 0.000 0.249 229 V C 1.954 177.887 176.094 -0.268 0.000 1.059 229 V CA 1.779 64.022 62.300 -0.095 0.000 1.051 229 V CB -0.965 30.803 31.823 -0.091 0.000 0.658 229 V HN 0.548 nan 8.190 nan 0.000 0.455 230 F N -0.078 119.840 119.950 -0.053 0.000 2.765 230 F HA 0.433 4.960 4.527 0.000 0.000 0.302 230 F C 1.733 177.529 175.800 -0.007 0.000 1.111 230 F CA 0.739 58.711 58.000 -0.046 0.000 1.359 230 F CB 0.254 39.223 39.000 -0.052 0.000 1.097 230 F HN 0.252 nan 8.300 nan 0.000 0.577 231 G N 0.455 109.312 108.800 0.095 0.000 2.130 231 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 231 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 231 G C 0.621 175.566 174.900 0.075 0.000 0.999 231 G CA -0.278 44.862 45.100 0.067 0.000 0.686 231 G HN 0.702 nan 8.290 nan 0.000 0.515 232 G N -0.717 108.136 108.800 0.089 0.000 2.588 232 G HA2 0.563 4.523 3.960 0.000 0.000 0.281 232 G HA3 0.563 4.523 3.960 0.000 0.000 0.281 232 G C -0.134 174.790 174.900 0.040 0.000 1.236 232 G CA -0.476 44.662 45.100 0.064 0.000 0.969 232 G HN 0.251 nan 8.290 nan 0.000 0.504 233 K N 0.164 120.581 120.400 0.027 0.000 2.221 233 K HA 0.258 4.578 4.320 0.000 0.000 0.258 233 K C 0.970 177.578 176.600 0.013 0.000 0.944 233 K CA -0.868 55.429 56.287 0.016 0.000 0.823 233 K CB 2.064 34.570 32.500 0.009 0.000 1.113 233 K HN 0.401 nan 8.250 nan 0.000 0.431 234 Q N 1.255 121.061 119.800 0.010 0.000 2.291 234 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 234 Q C 0.760 176.760 176.000 0.001 0.000 0.976 234 Q CA 1.431 57.239 55.803 0.007 0.000 0.875 234 Q CB 0.163 28.905 28.738 0.006 0.000 0.927 234 Q HN 0.493 nan 8.270 nan 0.000 0.450 235 E N -0.283 119.916 120.200 -0.002 0.000 2.204 235 E HA -0.088 4.262 4.350 0.000 0.000 0.194 235 E C 1.896 178.490 176.600 -0.010 0.000 0.989 235 E CA 1.238 57.633 56.400 -0.009 0.000 0.824 235 E CB -0.262 29.431 29.700 -0.012 0.000 0.756 235 E HN 0.261 nan 8.360 nan 0.000 0.477 236 T N 0.817 115.369 114.554 -0.004 0.000 2.857 236 T HA -0.078 4.272 4.350 0.000 0.000 0.266 236 T C 1.695 176.393 174.700 -0.003 0.000 1.048 236 T CA 0.575 62.673 62.100 -0.004 0.000 1.139 236 T CB -0.225 68.644 68.868 0.003 0.000 0.874 236 T HN 0.041 nan 8.240 nan 0.000 0.455 237 L N 2.032 123.255 121.223 0.001 0.000 2.042 237 L HA -0.101 4.239 4.340 0.000 0.000 0.210 237 L C 2.425 179.292 176.870 -0.004 0.000 1.076 237 L CA 1.992 56.834 54.840 0.003 0.000 0.749 237 L CB -0.929 41.134 42.059 0.007 0.000 0.893 237 L HN 0.399 nan 8.230 nan 0.000 0.432 238 T N -3.429 111.120 114.554 -0.009 0.000 3.144 238 T HA 0.370 4.720 4.350 0.000 0.000 0.249 238 T C 0.849 175.534 174.700 -0.024 0.000 1.089 238 T CA 0.050 62.141 62.100 -0.015 0.000 0.989 238 T CB -0.561 68.297 68.868 -0.016 0.000 0.992 238 T HN 0.348 nan 8.240 nan 0.000 0.540 239 G N 0.597 109.383 108.800 -0.024 0.000 2.671 239 G HA2 0.558 4.518 3.960 0.000 0.000 0.275 239 G HA3 0.558 4.518 3.960 0.000 0.000 0.275 239 G C 0.679 175.560 174.900 -0.030 0.000 1.368 239 G CA -0.947 44.133 45.100 -0.034 0.000 1.044 239 G HN 0.269 nan 8.290 nan 0.000 0.543 240 L N 0.024 121.228 121.223 -0.032 0.000 2.042 240 L HA -0.103 4.237 4.340 0.000 0.000 0.210 240 L C 3.193 180.051 176.870 -0.020 0.000 1.076 240 L CA 1.632 56.458 54.840 -0.025 0.000 0.749 240 L CB -0.295 41.758 42.059 -0.009 0.000 0.893 240 L HN 0.551 nan 8.230 nan 0.000 0.432 241 A N -0.622 122.190 122.820 -0.013 0.000 2.067 241 A HA 0.103 4.423 4.320 0.000 0.000 0.217 241 A C 1.980 179.560 177.584 -0.008 0.000 1.156 241 A CA 1.272 53.303 52.037 -0.010 0.000 0.683 241 A CB -0.581 18.417 19.000 -0.003 0.000 0.808 241 A HN 0.439 nan 8.150 nan 0.000 0.455 242 G N -0.589 108.206 108.800 -0.008 0.000 2.606 242 G HA2 0.268 4.228 3.960 0.000 0.000 0.213 242 G HA3 0.268 4.228 3.960 0.000 0.000 0.213 242 G C 1.225 176.120 174.900 -0.007 0.000 2.020 242 G CA 0.417 45.515 45.100 -0.003 0.000 0.814 242 G HN 0.402 nan 8.290 nan 0.000 0.685 243 L N 1.822 123.040 121.223 -0.009 0.000 2.021 243 L HA 0.005 4.345 4.340 0.000 0.000 0.215 243 L C 2.672 179.533 176.870 -0.016 0.000 1.074 243 L CA 2.974 57.807 54.840 -0.011 0.000 0.760 243 L CB -1.055 40.996 42.059 -0.013 0.000 0.889 243 L HN 0.311 nan 8.230 nan 0.000 0.433 244 G N -1.178 107.609 108.800 -0.022 0.000 2.514 244 G HA2 -0.370 3.590 3.960 0.000 0.000 0.217 244 G HA3 -0.370 3.590 3.960 0.000 0.000 0.217 244 G C 1.402 176.284 174.900 -0.031 0.000 1.198 244 G CA 0.936 46.020 45.100 -0.028 0.000 0.780 244 G HN 0.493 nan 8.290 nan 0.000 0.565 245 D N -0.215 120.164 120.400 -0.034 0.000 2.144 245 D HA -0.052 4.588 4.640 0.000 0.000 0.200 245 D C 2.447 178.730 176.300 -0.029 0.000 0.978 245 D CA 0.394 54.368 54.000 -0.044 0.000 0.833 245 D CB -0.220 40.552 40.800 -0.048 0.000 0.961 245 D HN 0.182 nan 8.370 nan 0.000 0.470 246 L N 0.036 121.250 121.223 -0.016 0.000 2.017 246 L HA -0.128 4.212 4.340 0.000 0.000 0.208 246 L C 2.386 179.254 176.870 -0.004 0.000 1.073 246 L CA 1.355 56.192 54.840 -0.005 0.000 0.745 246 L CB -0.612 41.449 42.059 0.002 0.000 0.894 246 L HN -0.086 nan 8.230 nan 0.000 0.432 247 V N -0.409 119.500 119.914 -0.008 0.000 2.287 247 V HA -0.289 3.831 4.120 0.000 0.000 0.248 247 V C 2.490 178.580 176.094 -0.007 0.000 1.053 247 V CA 1.850 64.146 62.300 -0.006 0.000 1.027 247 V CB -0.765 31.053 31.823 -0.009 0.000 0.646 247 V HN 0.541 nan 8.190 nan 0.000 0.447 248 L N 0.231 121.445 121.223 -0.015 0.000 1.989 248 L HA -0.174 4.166 4.340 0.000 0.000 0.211 248 L C 2.476 179.338 176.870 -0.012 0.000 1.071 248 L CA 2.722 57.551 54.840 -0.018 0.000 0.749 248 L CB -1.091 40.947 42.059 -0.035 0.000 0.890 248 L HN 0.368 nan 8.230 nan 0.000 0.431 249 T N -1.518 113.027 114.554 -0.015 0.000 2.867 249 T HA -0.167 4.183 4.350 0.000 0.000 0.268 249 T C 1.849 176.556 174.700 0.011 0.000 1.057 249 T CA 1.487 63.584 62.100 -0.006 0.000 1.136 249 T CB -0.697 68.165 68.868 -0.009 0.000 0.874 249 T HN 0.481 nan 8.240 nan 0.000 0.466 250 C N 1.852 121.159 119.300 0.011 0.000 2.514 250 C HA 0.102 4.562 4.460 0.000 0.000 0.271 250 C C 2.839 177.838 174.990 0.015 0.000 1.399 250 C CA 0.932 59.961 59.018 0.018 0.000 1.765 250 C CB -1.181 26.569 27.740 0.017 0.000 1.893 250 C HN 0.791 nan 8.230 nan 0.000 0.531 251 T N -3.882 110.678 114.554 0.011 0.000 2.959 251 T HA 0.106 4.456 4.350 0.000 0.000 0.254 251 T C -0.132 174.575 174.700 0.012 0.000 1.003 251 T CA 0.123 62.229 62.100 0.010 0.000 0.950 251 T CB -0.074 68.798 68.868 0.007 0.000 1.090 251 T HN 0.314 nan 8.240 nan 0.000 0.503 252 D N 1.551 121.959 120.400 0.012 0.000 2.255 252 D HA 0.338 4.978 4.640 0.000 0.000 0.249 252 D C 1.202 177.515 176.300 0.022 0.000 1.078 252 D CA -0.305 53.704 54.000 0.015 0.000 0.896 252 D CB 1.189 41.996 40.800 0.011 0.000 1.194 252 D HN 0.087 nan 8.370 nan 0.000 0.429 253 N N 1.907 120.621 118.700 0.023 0.000 2.149 253 N HA -0.209 4.531 4.740 0.000 0.000 0.188 253 N C 1.038 176.569 175.510 0.034 0.000 1.019 253 N CA 1.574 54.641 53.050 0.027 0.000 0.857 253 N CB 0.139 38.642 38.487 0.026 0.000 0.997 253 N HN 0.490 nan 8.380 nan 0.000 0.426 254 Q N -0.612 119.209 119.800 0.034 0.000 2.482 254 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 254 Q C -0.069 175.955 176.000 0.040 0.000 0.961 254 Q CA 0.055 55.883 55.803 0.041 0.000 0.945 254 Q CB 0.092 28.855 28.738 0.042 0.000 1.012 254 Q HN 0.198 nan 8.270 nan 0.000 0.515 255 S N 0.582 116.303 115.700 0.035 0.000 2.430 255 S HA 0.116 4.586 4.470 0.000 0.000 0.282 255 S C 0.910 175.544 174.600 0.057 0.000 1.186 255 S CA -0.327 57.894 58.200 0.036 0.000 1.060 255 S CB 0.402 63.620 63.200 0.029 0.000 0.966 255 S HN 0.241 nan 8.310 nan 0.000 0.501 256 R N 3.830 124.368 120.500 0.063 0.000 2.115 256 R HA -0.022 4.318 4.340 0.000 0.000 0.230 256 R C 1.871 178.241 176.300 0.116 0.000 1.111 256 R CA 1.311 57.464 56.100 0.087 0.000 0.976 256 R CB -0.146 30.204 30.300 0.083 0.000 0.870 256 R HN 0.637 nan 8.270 nan 0.000 0.445 257 N N 0.684 119.442 118.700 0.097 0.000 2.188 257 N HA -0.172 4.568 4.740 0.000 0.000 0.184 257 N C 1.778 177.387 175.510 0.166 0.000 1.018 257 N CA 0.886 54.014 53.050 0.131 0.000 0.858 257 N CB -0.111 38.428 38.487 0.086 0.000 0.989 257 N HN 0.256 nan 8.380 nan 0.000 0.426 258 R N 1.665 122.229 120.500 0.105 0.000 2.066 258 R HA -0.029 4.311 4.340 0.000 0.000 0.232 258 R C 2.308 178.658 176.300 0.084 0.000 1.131 258 R CA 0.978 57.127 56.100 0.081 0.000 0.955 258 R CB -0.096 30.234 30.300 0.051 0.000 0.851 258 R HN 0.085 nan 8.270 nan 0.000 0.432 259 R N -0.395 120.162 120.500 0.095 0.000 2.091 259 R HA -0.205 4.135 4.340 0.000 0.000 0.238 259 R C 2.128 178.490 176.300 0.103 0.000 1.136 259 R CA 1.957 58.109 56.100 0.086 0.000 0.959 259 R CB -0.470 29.885 30.300 0.092 0.000 0.856 259 R HN 0.301 nan 8.270 nan 0.000 0.437 260 F N 0.523 120.479 119.950 0.011 0.000 2.102 260 F HA -0.020 4.507 4.527 0.000 0.000 0.298 260 F C 2.027 177.824 175.800 -0.006 0.000 1.105 260 F CA 1.915 59.917 58.000 0.003 0.000 1.239 260 F CB -0.863 38.140 39.000 0.004 0.000 0.991 260 F HN 0.085 nan 8.300 nan 0.000 0.474 261 G N 0.768 109.542 108.800 -0.042 0.000 2.440 261 G HA2 -0.289 3.672 3.960 0.000 0.000 0.218 261 G HA3 -0.289 3.672 3.960 0.000 0.000 0.218 261 G C 1.823 176.625 174.900 -0.162 0.000 1.154 261 G CA 0.977 45.992 45.100 -0.141 0.000 0.767 261 G HN 0.486 nan 8.290 nan 0.000 0.552 262 L N 0.579 121.750 121.223 -0.086 0.000 2.042 262 L HA -0.031 4.309 4.340 0.000 0.000 0.210 262 L C 3.273 180.079 176.870 -0.106 0.000 1.076 262 L CA 1.575 56.373 54.840 -0.069 0.000 0.749 262 L CB -0.255 41.789 42.059 -0.026 0.000 0.893 262 L HN 0.292 nan 8.230 nan 0.000 0.432 263 A N -0.236 122.500 122.820 -0.141 0.000 1.902 263 A HA -0.203 4.117 4.320 0.000 0.000 0.217 263 A C 2.156 179.618 177.584 -0.205 0.000 1.181 263 A CA 1.729 53.675 52.037 -0.151 0.000 0.623 263 A CB -0.806 18.108 19.000 -0.142 0.000 0.818 263 A HN 0.484 nan 8.150 nan 0.000 0.443 264 L N -0.789 120.234 121.223 -0.332 0.000 2.046 264 L HA -0.140 4.200 4.340 0.000 0.000 0.208 264 L C 2.800 179.566 176.870 -0.173 0.000 1.077 264 L CA 1.160 55.819 54.840 -0.302 0.000 0.747 264 L CB -0.936 40.878 42.059 -0.407 0.000 0.896 264 L HN 0.503 nan 8.230 nan 0.000 0.432 265 G N -0.477 108.237 108.800 -0.144 0.000 2.448 265 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 265 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 265 G C 1.299 176.156 174.900 -0.071 0.000 1.127 265 G CA 0.296 45.342 45.100 -0.089 0.000 0.766 265 G HN 0.444 nan 8.290 nan 0.000 0.552 266 E N -0.205 119.949 120.200 -0.077 0.000 2.465 266 E HA 0.276 4.626 4.350 0.000 0.000 0.191 266 E C 1.615 178.181 176.600 -0.058 0.000 1.053 266 E CA 0.182 56.547 56.400 -0.058 0.000 0.869 266 E CB 0.146 29.817 29.700 -0.050 0.000 0.977 266 E HN 0.400 nan 8.360 nan 0.000 0.483 267 G N 1.070 109.827 108.800 -0.072 0.000 2.157 267 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 267 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 267 G C 0.375 175.234 174.900 -0.069 0.000 0.982 267 G CA 0.046 45.107 45.100 -0.065 0.000 0.650 267 G HN 0.153 nan 8.290 nan 0.000 0.527 268 V N 1.634 121.496 119.914 -0.087 0.000 2.614 268 V HA 0.444 4.564 4.120 0.000 0.000 0.291 268 V C 0.843 176.881 176.094 -0.094 0.000 1.049 268 V CA 0.139 62.392 62.300 -0.079 0.000 1.038 268 V CB 1.372 33.148 31.823 -0.078 0.000 0.980 268 V HN 0.619 nan 8.190 nan 0.000 0.481 269 D N 3.174 123.537 120.400 -0.062 0.000 2.339 269 D HA 0.146 4.786 4.640 0.000 0.000 0.245 269 D C 1.234 177.510 176.300 -0.040 0.000 1.115 269 D CA -0.388 53.577 54.000 -0.057 0.000 0.917 269 D CB 0.828 41.606 40.800 -0.037 0.000 1.192 269 D HN 0.644 nan 8.370 nan 0.000 0.428 270 K N 1.966 122.353 120.400 -0.023 0.000 2.103 270 K HA -0.290 4.030 4.320 0.000 0.000 0.207 270 K C 1.803 178.491 176.600 0.146 0.000 1.048 270 K CA 1.177 57.527 56.287 0.105 0.000 0.930 270 K CB -0.172 32.408 32.500 0.134 0.000 0.716 270 K HN 0.449 nan 8.250 nan 0.000 0.444 271 K N 1.398 121.827 120.400 0.049 0.000 1.985 271 K HA -0.240 4.080 4.320 0.000 0.000 0.210 271 K C 2.315 178.945 176.600 0.050 0.000 1.047 271 K CA 1.958 58.266 56.287 0.034 0.000 0.932 271 K CB -0.117 32.385 32.500 0.003 0.000 0.716 271 K HN 0.374 nan 8.250 nan 0.000 0.439 272 E N -0.139 120.081 120.200 0.034 0.000 2.077 272 E HA -0.207 4.143 4.350 0.000 0.000 0.193 272 E C 1.805 178.440 176.600 0.059 0.000 0.989 272 E CA 1.120 57.539 56.400 0.032 0.000 0.800 272 E CB -0.176 29.530 29.700 0.010 0.000 0.746 272 E HN 0.458 nan 8.360 nan 0.000 0.452 273 A N 0.785 123.652 122.820 0.080 0.000 1.908 273 A HA -0.276 4.044 4.320 0.000 0.000 0.218 273 A C 2.077 179.810 177.584 0.248 0.000 1.181 273 A CA 1.859 53.975 52.037 0.131 0.000 0.627 273 A CB -0.561 18.460 19.000 0.034 0.000 0.818 273 A HN 0.375 nan 8.150 nan 0.000 0.445 274 Q N -0.819 119.135 119.800 0.256 0.000 2.083 274 Q HA -0.190 4.150 4.340 0.000 0.000 0.198 274 Q C 2.292 178.346 176.000 0.089 0.000 0.969 274 Q CA 1.497 57.382 55.803 0.136 0.000 0.838 274 Q CB -0.233 28.519 28.738 0.023 0.000 0.900 274 Q HN 0.776 nan 8.270 nan 0.000 0.436 275 Q N 0.364 120.208 119.800 0.072 0.000 2.135 275 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 275 Q C 2.078 178.110 176.000 0.054 0.000 0.981 275 Q CA 1.322 57.156 55.803 0.052 0.000 0.856 275 Q CB -0.207 28.554 28.738 0.037 0.000 0.902 275 Q HN 0.376 nan 8.270 nan 0.000 0.425 276 A N 0.551 123.409 122.820 0.063 0.000 1.969 276 A HA -0.114 4.206 4.320 0.000 0.000 0.218 276 A C 1.961 179.584 177.584 0.065 0.000 1.169 276 A CA 0.881 52.951 52.037 0.055 0.000 0.635 276 A CB -0.361 18.670 19.000 0.051 0.000 0.810 276 A HN 0.290 nan 8.150 nan 0.000 0.445 277 I N -1.313 119.310 120.570 0.088 0.000 2.406 277 I HA 0.005 4.175 4.170 0.000 0.000 0.249 277 I C 1.860 178.027 176.117 0.084 0.000 1.122 277 I CA 1.056 62.412 61.300 0.093 0.000 1.431 277 I CB -0.227 37.844 38.000 0.119 0.000 1.087 277 I HN 0.488 nan 8.210 nan 0.000 0.424 278 G N 1.024 109.872 108.800 0.080 0.000 2.136 278 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 278 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 278 G C 0.133 175.109 174.900 0.127 0.000 0.989 278 G CA 0.384 45.532 45.100 0.079 0.000 0.682 278 G HN 0.459 nan 8.290 nan 0.000 0.522 279 Q N -1.540 118.351 119.800 0.151 0.000 3.023 279 Q HA 0.755 5.095 4.340 0.000 0.000 0.382 279 Q C -0.295 175.812 176.000 0.177 0.000 0.763 279 Q CA -0.370 55.562 55.803 0.214 0.000 0.873 279 Q CB 0.783 29.648 28.738 0.212 0.000 1.700 279 Q HN 0.971 nan 8.270 nan 0.000 0.379 280 A N 1.336 124.252 122.820 0.160 0.000 2.285 280 A HA 0.498 4.818 4.320 0.000 0.000 0.310 280 A C -0.813 176.873 177.584 0.169 0.000 1.266 280 A CA -0.479 51.689 52.037 0.219 0.000 0.832 280 A CB 0.325 19.468 19.000 0.239 0.000 1.163 280 A HN 0.404 nan 8.150 nan 0.000 0.499 281 I N 3.421 124.063 120.570 0.120 0.000 2.260 281 I HA 0.089 4.259 4.170 0.000 0.000 0.297 281 I C 1.139 177.322 176.117 0.111 0.000 1.143 281 I CA 0.144 61.437 61.300 -0.012 0.000 1.271 281 I CB -0.268 37.538 38.000 -0.324 0.000 1.461 281 I HN 0.728 nan 8.210 nan 0.000 0.530 282 E N 4.197 124.503 120.200 0.177 0.000 2.209 282 E HA -0.176 4.174 4.350 0.000 0.000 0.196 282 E C 2.069 178.778 176.600 0.181 0.000 0.993 282 E CA 1.242 57.797 56.400 0.259 0.000 0.819 282 E CB 0.228 30.013 29.700 0.142 0.000 0.745 282 E HN 0.810 nan 8.360 nan 0.000 0.477 283 G N 1.113 109.948 108.800 0.059 0.000 2.469 283 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 283 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 283 G C 1.597 176.486 174.900 -0.018 0.000 1.136 283 G CA 0.808 45.925 45.100 0.030 0.000 0.759 283 G HN 0.157 nan 8.290 nan 0.000 0.562 284 L N -0.659 120.457 121.223 -0.179 0.000 2.027 284 L HA 0.023 4.363 4.340 0.000 0.000 0.206 284 L C 2.632 179.377 176.870 -0.208 0.000 1.074 284 L CA 1.215 55.882 54.840 -0.289 0.000 0.745 284 L CB -1.077 40.624 42.059 -0.595 0.000 0.898 284 L HN 0.238 nan 8.230 nan 0.000 0.433 285 Y N -0.100 120.231 120.300 0.052 0.000 2.181 285 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 285 Y C 2.390 178.349 175.900 0.099 0.000 1.146 285 Y CA 1.564 59.729 58.100 0.107 0.000 1.164 285 Y CB -1.059 37.518 38.460 0.196 0.000 0.982 285 Y HN 0.304 nan 8.280 nan 0.000 0.515 286 N N -0.851 117.979 118.700 0.217 0.000 2.120 286 N HA -0.164 4.576 4.740 0.000 0.000 0.188 286 N C 1.646 177.231 175.510 0.126 0.000 1.024 286 N CA 1.624 54.760 53.050 0.144 0.000 0.852 286 N CB -0.295 38.258 38.487 0.110 0.000 1.003 286 N HN 0.253 nan 8.380 nan 0.000 0.424 287 T N 1.158 115.785 114.554 0.121 0.000 2.635 287 T HA -0.152 4.198 4.350 0.000 0.000 0.267 287 T C 1.089 175.903 174.700 0.191 0.000 1.040 287 T CA 1.442 63.629 62.100 0.145 0.000 1.156 287 T CB -0.376 68.573 68.868 0.135 0.000 0.863 287 T HN 0.228 nan 8.240 nan 0.000 0.430 288 D N 0.981 121.507 120.400 0.209 0.000 2.117 288 D HA -0.063 4.577 4.640 0.000 0.000 0.197 288 D C 2.423 178.800 176.300 0.129 0.000 0.987 288 D CA 1.019 55.148 54.000 0.216 0.000 0.829 288 D CB -0.404 40.515 40.800 0.199 0.000 0.961 288 D HN 0.473 nan 8.370 nan 0.000 0.460 289 Q N 0.190 120.062 119.800 0.121 0.000 2.002 289 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 289 Q C 2.408 178.437 176.000 0.049 0.000 0.988 289 Q CA 1.184 57.033 55.803 0.077 0.000 0.843 289 Q CB -0.145 28.640 28.738 0.077 0.000 0.908 289 Q HN 0.131 nan 8.270 nan 0.000 0.420 290 V N 0.013 119.966 119.914 0.065 0.000 2.358 290 V HA -0.271 3.849 4.120 0.000 0.000 0.246 290 V C 2.123 178.255 176.094 0.064 0.000 1.047 290 V CA 2.203 64.538 62.300 0.058 0.000 1.035 290 V CB -0.687 31.183 31.823 0.079 0.000 0.658 290 V HN 0.448 nan 8.190 nan 0.000 0.452 291 H N 0.892 119.919 119.070 -0.072 0.000 2.352 291 H HA -0.167 4.389 4.556 0.000 0.000 0.299 291 H C 2.120 177.312 175.328 -0.226 0.000 1.097 291 H CA 2.084 57.962 56.048 -0.283 0.000 1.311 291 H CB -0.195 29.199 29.762 -0.613 0.000 1.377 291 H HN 0.366 nan 8.280 nan 0.000 0.504 292 A N 0.297 123.012 122.820 -0.175 0.000 1.898 292 A HA -0.085 4.235 4.320 0.000 0.000 0.216 292 A C 2.390 179.936 177.584 -0.063 0.000 1.181 292 A CA 1.424 53.368 52.037 -0.154 0.000 0.620 292 A CB -0.880 18.088 19.000 -0.053 0.000 0.819 292 A HN 0.471 nan 8.150 nan 0.000 0.442 293 L N -0.123 121.110 121.223 0.017 0.000 2.046 293 L HA -0.072 4.268 4.340 0.000 0.000 0.208 293 L C 2.675 179.677 176.870 0.220 0.000 1.077 293 L CA 2.209 57.137 54.840 0.145 0.000 0.747 293 L CB -0.770 41.333 42.059 0.073 0.000 0.896 293 L HN 0.340 nan 8.230 nan 0.000 0.432 294 A N -1.349 121.553 122.820 0.137 0.000 1.933 294 A HA -0.213 4.107 4.320 0.000 0.000 0.218 294 A C 2.178 179.864 177.584 0.170 0.000 1.175 294 A CA 1.611 53.772 52.037 0.207 0.000 0.628 294 A CB -0.484 18.714 19.000 0.331 0.000 0.814 294 A HN 0.593 nan 8.150 nan 0.000 0.444 295 Q N -0.374 119.446 119.800 0.034 0.000 2.083 295 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 295 Q C 2.097 178.092 176.000 -0.008 0.000 0.969 295 Q CA 1.688 57.491 55.803 -0.001 0.000 0.838 295 Q CB -0.428 28.215 28.738 -0.157 0.000 0.900 295 Q HN 0.817 nan 8.270 nan 0.000 0.436 296 K N 0.064 120.446 120.400 -0.029 0.000 2.113 296 K HA -0.175 4.145 4.320 0.000 0.000 0.208 296 K C 1.148 177.601 176.600 -0.245 0.000 1.047 296 K CA 1.292 57.498 56.287 -0.136 0.000 0.928 296 K CB 0.036 32.443 32.500 -0.155 0.000 0.716 296 K HN 0.319 nan 8.250 nan 0.000 0.446 297 H N -1.098 118.005 119.070 0.055 0.000 2.594 297 H HA 0.242 4.798 4.556 0.000 0.000 0.279 297 H C 0.064 175.405 175.328 0.021 0.000 1.042 297 H CA 0.473 56.545 56.048 0.041 0.000 1.177 297 H CB 0.862 30.676 29.762 0.087 0.000 1.524 297 H HN 0.316 nan 8.280 nan 0.000 0.537 298 A N 1.566 124.444 122.820 0.097 0.000 2.560 298 A HA -0.215 4.105 4.320 0.000 0.000 0.299 298 A C 0.168 177.776 177.584 0.041 0.000 1.484 298 A CA 0.426 52.493 52.037 0.049 0.000 0.749 298 A CB -2.690 16.321 19.000 0.018 0.000 1.072 298 A HN 0.405 nan 8.150 nan 0.000 0.426 299 I N -0.113 120.497 120.570 0.066 0.000 2.336 299 I HA 0.362 4.532 4.170 0.000 0.000 0.292 299 I C 0.510 176.585 176.117 -0.071 0.000 0.991 299 I CA -0.680 60.641 61.300 0.035 0.000 1.227 299 I CB 1.549 39.615 38.000 0.109 0.000 1.366 299 I HN 0.479 nan 8.210 nan 0.000 0.466 300 E N 7.530 127.665 120.200 -0.109 0.000 2.257 300 E HA 0.281 4.631 4.350 0.000 0.000 0.278 300 E C -0.926 175.578 176.600 -0.160 0.000 1.049 300 E CA 0.387 56.660 56.400 -0.213 0.000 0.876 300 E CB 0.482 30.097 29.700 -0.141 0.000 1.035 300 E HN 0.431 nan 8.360 nan 0.000 0.419 301 M N 7.387 126.832 119.600 -0.259 0.000 2.032 301 M HA 0.187 4.667 4.480 0.000 0.000 0.221 301 M C -2.087 174.226 176.300 0.023 0.000 0.941 301 M CA -1.552 53.733 55.300 -0.025 0.000 0.895 301 M CB 1.824 34.520 32.600 0.159 0.000 2.146 301 M HN 0.332 nan 8.290 nan 0.000 0.366 302 P HA -0.108 nan 4.420 nan 0.000 0.216 302 P C 1.349 178.736 177.300 0.145 0.000 1.153 302 P CA 1.139 64.265 63.100 0.043 0.000 0.848 302 P CB 0.377 32.082 31.700 0.009 0.000 0.787 303 L N -0.551 120.747 121.223 0.125 0.000 2.017 303 L HA -0.122 4.218 4.340 0.000 0.000 0.208 303 L C 2.604 179.584 176.870 0.184 0.000 1.073 303 L CA 2.132 57.050 54.840 0.129 0.000 0.745 303 L CB -2.060 40.056 42.059 0.095 0.000 0.894 303 L HN -0.016 nan 8.230 nan 0.000 0.432 304 T N -0.930 113.768 114.554 0.240 0.000 2.720 304 T HA -0.177 4.173 4.350 0.000 0.000 0.268 304 T C 1.715 176.618 174.700 0.339 0.000 1.037 304 T CA 1.374 63.643 62.100 0.281 0.000 1.144 304 T CB -0.361 68.703 68.868 0.327 0.000 0.864 304 T HN 0.044 nan 8.240 nan 0.000 0.444 305 F N 1.701 121.744 119.950 0.155 0.000 2.171 305 F HA -0.054 4.473 4.527 0.000 0.000 0.300 305 F C 2.716 178.578 175.800 0.102 0.000 1.090 305 F CA 0.722 58.818 58.000 0.160 0.000 1.293 305 F CB -0.625 38.478 39.000 0.172 0.000 1.013 305 F HN 0.077 nan 8.300 nan 0.000 0.486 306 Q N -0.028 119.927 119.800 0.258 0.000 2.079 306 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 306 Q C 2.631 178.691 176.000 0.100 0.000 0.974 306 Q CA 1.324 57.217 55.803 0.150 0.000 0.840 306 Q CB -0.968 27.838 28.738 0.115 0.000 0.898 306 Q HN 0.290 nan 8.270 nan 0.000 0.430 307 V N 0.959 120.938 119.914 0.108 0.000 2.343 307 V HA -0.257 3.863 4.120 0.000 0.000 0.247 307 V C 2.437 178.562 176.094 0.052 0.000 1.051 307 V CA 1.901 64.248 62.300 0.077 0.000 1.036 307 V CB -0.810 31.073 31.823 0.100 0.000 0.654 307 V HN 0.484 nan 8.190 nan 0.000 0.451 308 H N 0.798 119.836 119.070 -0.054 0.000 2.387 308 H HA -0.122 4.434 4.556 0.000 0.000 0.299 308 H C 2.559 177.853 175.328 -0.056 0.000 1.090 308 H CA 1.903 57.880 56.048 -0.118 0.000 1.332 308 H CB 0.147 29.578 29.762 -0.551 0.000 1.386 308 H HN 0.361 nan 8.280 nan 0.000 0.516 309 R N -0.134 120.373 120.500 0.012 0.000 2.092 309 R HA -0.059 4.281 4.340 0.000 0.000 0.231 309 R C 2.679 178.959 176.300 -0.035 0.000 1.119 309 R CA 1.234 57.340 56.100 0.010 0.000 0.970 309 R CB -0.045 30.292 30.300 0.061 0.000 0.864 309 R HN 0.339 nan 8.270 nan 0.000 0.440 310 I N 0.799 121.347 120.570 -0.037 0.000 2.286 310 I HA -0.274 3.896 4.170 0.000 0.000 0.248 310 I C 2.060 178.108 176.117 -0.115 0.000 1.115 310 I CA 1.327 62.592 61.300 -0.058 0.000 1.392 310 I CB -0.112 37.863 38.000 -0.041 0.000 1.065 310 I HN 0.148 nan 8.210 nan 0.000 0.418 311 L N -0.772 120.341 121.223 -0.183 0.000 2.209 311 L HA -0.103 4.237 4.340 0.000 0.000 0.207 311 L C 2.151 178.705 176.870 -0.526 0.000 1.094 311 L CA 0.926 55.558 54.840 -0.346 0.000 0.790 311 L CB -0.437 41.355 42.059 -0.447 0.000 0.932 311 L HN 0.356 nan 8.230 nan 0.000 0.447 312 H N -1.189 117.707 119.070 -0.291 0.000 2.874 312 H HA 0.210 4.766 4.556 0.000 0.000 0.264 312 H C 0.610 175.852 175.328 -0.143 0.000 1.007 312 H CA 0.314 56.208 56.048 -0.257 0.000 1.207 312 H CB 0.992 30.491 29.762 -0.438 0.000 1.487 312 H HN 0.375 nan 8.280 nan 0.000 0.505 313 E N 0.843 121.031 120.200 -0.019 0.000 2.693 313 E HA 0.019 4.369 4.350 0.000 0.000 0.214 313 E C -0.341 176.250 176.600 -0.014 0.000 0.990 313 E CA -0.116 56.285 56.400 0.000 0.000 1.047 313 E CB 0.839 30.552 29.700 0.022 0.000 1.039 313 E HN 0.082 nan 8.360 nan 0.000 0.475 314 D N 1.330 121.708 120.400 -0.038 0.000 2.811 314 D HA -0.206 4.434 4.640 0.000 0.000 0.231 314 D C -0.433 175.851 176.300 -0.026 0.000 1.157 314 D CA 0.307 54.284 54.000 -0.038 0.000 0.716 314 D CB -0.981 39.802 40.800 -0.029 0.000 1.077 314 D HN 0.209 nan 8.370 nan 0.000 0.428 315 L N 1.378 122.588 121.223 -0.021 0.000 2.499 315 L HA 0.188 4.528 4.340 0.000 0.000 0.273 315 L C 0.389 177.248 176.870 -0.018 0.000 1.195 315 L CA 0.113 54.947 54.840 -0.009 0.000 0.882 315 L CB 0.577 42.640 42.059 0.005 0.000 1.133 315 L HN 0.094 nan 8.230 nan 0.000 0.483 316 D N 6.299 126.691 120.400 -0.013 0.000 2.417 316 D HA 0.116 4.756 4.640 0.000 0.000 0.250 316 D C -1.768 174.520 176.300 -0.020 0.000 1.166 316 D CA -1.015 52.974 54.000 -0.019 0.000 0.881 316 D CB 1.200 41.992 40.800 -0.013 0.000 1.164 316 D HN 0.426 nan 8.370 nan 0.000 0.467 317 P HA -0.221 nan 4.420 nan 0.000 0.215 317 P C 1.156 178.444 177.300 -0.019 0.000 1.157 317 P CA 1.288 64.368 63.100 -0.032 0.000 0.874 317 P CB 0.119 31.788 31.700 -0.052 0.000 0.790 318 Q N 0.063 119.852 119.800 -0.019 0.000 2.030 318 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 318 Q C 2.401 178.399 176.000 -0.004 0.000 0.986 318 Q CA 2.090 57.886 55.803 -0.012 0.000 0.843 318 Q CB -0.987 27.744 28.738 -0.012 0.000 0.904 318 Q HN 0.210 nan 8.270 nan 0.000 0.420 319 Q N -0.890 118.908 119.800 -0.003 0.000 2.096 319 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 319 Q C 1.916 177.922 176.000 0.010 0.000 0.982 319 Q CA 1.710 57.516 55.803 0.004 0.000 0.850 319 Q CB -0.380 28.361 28.738 0.005 0.000 0.901 319 Q HN 0.502 nan 8.270 nan 0.000 0.422 320 A N 0.021 122.847 122.820 0.010 0.000 1.883 320 A HA -0.168 4.152 4.320 0.000 0.000 0.217 320 A C 2.210 179.808 177.584 0.023 0.000 1.186 320 A CA 1.807 53.856 52.037 0.021 0.000 0.624 320 A CB -0.841 18.169 19.000 0.018 0.000 0.822 320 A HN 0.327 nan 8.150 nan 0.000 0.444 321 V N -0.188 119.735 119.914 0.014 0.000 2.453 321 V HA -0.268 3.852 4.120 0.000 0.000 0.247 321 V C 2.677 178.779 176.094 0.014 0.000 1.048 321 V CA 2.145 64.453 62.300 0.014 0.000 1.049 321 V CB -0.762 31.065 31.823 0.007 0.000 0.672 321 V HN 0.754 nan 8.190 nan 0.000 0.457 322 Q N 0.129 119.935 119.800 0.011 0.000 2.084 322 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 322 Q C 2.226 178.234 176.000 0.014 0.000 0.978 322 Q CA 2.091 57.900 55.803 0.010 0.000 0.844 322 Q CB -0.089 28.654 28.738 0.007 0.000 0.898 322 Q HN 0.715 nan 8.270 nan 0.000 0.426 323 E N 0.114 120.325 120.200 0.018 0.000 2.160 323 E HA -0.187 4.163 4.350 0.000 0.000 0.195 323 E C 2.064 178.677 176.600 0.023 0.000 0.991 323 E CA 1.038 57.451 56.400 0.021 0.000 0.810 323 E CB -0.026 29.691 29.700 0.028 0.000 0.742 323 E HN 0.404 nan 8.360 nan 0.000 0.466 324 L N 0.242 121.480 121.223 0.026 0.000 2.072 324 L HA -0.147 4.193 4.340 0.000 0.000 0.205 324 L C 2.326 179.208 176.870 0.019 0.000 1.079 324 L CA 0.816 55.672 54.840 0.027 0.000 0.752 324 L CB -0.182 41.896 42.059 0.033 0.000 0.906 324 L HN 0.165 nan 8.230 nan 0.000 0.436 325 L N -0.757 120.476 121.223 0.016 0.000 2.179 325 L HA -0.068 4.272 4.340 0.000 0.000 0.208 325 L C 0.535 177.411 176.870 0.010 0.000 1.096 325 L CA 0.655 55.502 54.840 0.012 0.000 0.779 325 L CB -0.060 42.005 42.059 0.010 0.000 0.922 325 L HN 0.196 nan 8.230 nan 0.000 0.443 326 E N 0.796 121.002 120.200 0.010 0.000 2.042 326 E HA 0.293 4.643 4.350 0.000 0.000 0.260 326 E C -0.465 176.140 176.600 0.008 0.000 0.975 326 E CA -0.317 56.088 56.400 0.008 0.000 0.799 326 E CB 0.859 30.563 29.700 0.008 0.000 1.131 326 E HN 0.168 nan 8.360 nan 0.000 0.423 327 R N 0.000 120.504 120.500 0.006 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.103 56.100 0.005 0.000 0.921 327 R CB 0.000 30.302 30.300 0.003 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535