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 2dub_1_B DATA FIRST_RESID 32 DATA SEQUENCE NFQYIITEKK GKNSSVGLIQ LNRPKALNAL CNGLIEELNQ ALETFEEDPA DATA SEQUENCE VGAIVLTGGE KAFAAGADIK EMQNRTFQDC YSXXXXXHWD HITRIKKPVI DATA SEQUENCE AAVNGYALGG GCELAMMCDI IYAGEKAQFG QPEILLGTIP GAGGTQRLTR DATA SEQUENCE AVGKSLAMEM VLTGDRISAQ DAKQAGLVSK IFPVETLVEE AIQCAEKIAN DATA SEQUENCE NSKIIVAMAK ESVNAAFEMT LTEGNKLEKK LFYSTFATDD RREGMSAFVE DATA SEQUENCE KRKANFKDH 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.371 175.510 -0.231 0.000 1.280 32 N CA 0.000 52.881 53.050 -0.282 0.000 0.885 32 N CB 0.000 38.183 38.487 -0.507 0.000 1.341 33 F N 2.234 122.136 119.950 -0.080 0.000 2.443 33 F HA 0.487 5.014 4.527 -0.000 0.000 0.353 33 F C 1.765 177.474 175.800 -0.152 0.000 1.101 33 F CA 0.033 57.975 58.000 -0.096 0.000 1.226 33 F CB 1.849 40.810 39.000 -0.065 0.000 1.140 33 F HN 0.565 nan 8.300 nan 0.000 0.557 34 Q N 1.860 121.639 119.800 -0.034 0.000 2.324 34 Q HA -0.049 4.291 4.340 -0.000 0.000 0.207 34 Q C 0.611 176.334 176.000 -0.462 0.000 0.928 34 Q CA 1.027 56.607 55.803 -0.371 0.000 0.890 34 Q CB 0.143 28.452 28.738 -0.714 0.000 1.001 34 Q HN 0.760 nan 8.270 nan 0.000 0.517 35 Y N -0.042 120.271 120.300 0.022 0.000 2.442 35 Y HA 0.300 4.850 4.550 -0.000 0.000 0.250 35 Y C 0.784 176.641 175.900 -0.073 0.000 1.113 35 Y CA -0.477 57.602 58.100 -0.034 0.000 1.273 35 Y CB 0.601 39.025 38.460 -0.060 0.000 1.138 35 Y HN 0.090 nan 8.280 nan 0.000 0.522 36 I N -2.202 118.372 120.570 0.007 0.000 2.892 36 I HA 0.631 4.801 4.170 -0.000 0.000 0.306 36 I C -1.090 175.029 176.117 0.004 0.000 1.078 36 I CA -1.317 59.938 61.300 -0.076 0.000 1.032 36 I CB 2.911 40.748 38.000 -0.272 0.000 1.229 36 I HN -0.243 nan 8.210 nan 0.000 0.435 37 I N 3.191 123.774 120.570 0.023 0.000 2.410 37 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 37 I C -0.030 176.152 176.117 0.109 0.000 1.009 37 I CA -0.273 61.082 61.300 0.091 0.000 1.111 37 I CB 2.175 40.217 38.000 0.069 0.000 1.262 37 I HN 0.804 nan 8.210 nan 0.000 0.443 38 T N 2.518 117.176 114.554 0.173 0.000 2.950 38 T HA 0.871 5.221 4.350 -0.000 0.000 0.288 38 T C -0.762 174.083 174.700 0.241 0.000 1.035 38 T CA -0.615 61.616 62.100 0.218 0.000 1.028 38 T CB 2.279 71.236 68.868 0.147 0.000 1.109 38 T HN 0.765 nan 8.240 nan 0.000 0.514 39 E N -0.227 120.189 120.200 0.360 0.000 2.470 39 E HA 0.275 4.625 4.350 -0.000 0.000 0.287 39 E C -1.709 175.030 176.600 0.232 0.000 1.126 39 E CA -1.299 55.258 56.400 0.260 0.000 0.902 39 E CB 0.890 30.675 29.700 0.142 0.000 1.196 39 E HN 0.579 nan 8.360 nan 0.000 0.430 40 K N 2.298 122.793 120.400 0.158 0.000 2.174 40 K HA 0.478 4.798 4.320 -0.000 0.000 0.275 40 K C -0.306 176.292 176.600 -0.003 0.000 1.015 40 K CA -0.654 55.648 56.287 0.026 0.000 0.933 40 K CB 1.389 33.922 32.500 0.055 0.000 1.025 40 K HN 0.422 nan 8.250 nan 0.000 0.463 41 K N 0.131 120.499 120.400 -0.053 0.000 2.283 41 K HA 0.557 4.877 4.320 -0.000 0.000 0.257 41 K C -0.169 176.405 176.600 -0.043 0.000 1.066 41 K CA -0.795 55.472 56.287 -0.034 0.000 0.891 41 K CB 1.808 34.291 32.500 -0.028 0.000 1.438 41 K HN 0.788 nan 8.250 nan 0.000 0.464 42 G N 1.300 110.082 108.800 -0.030 0.000 2.855 42 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.352 42 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.352 42 G C -0.657 174.233 174.900 -0.018 0.000 1.415 42 G CA -0.556 44.528 45.100 -0.027 0.000 0.871 42 G HN 0.440 nan 8.290 nan 0.000 0.543 43 K N 1.159 121.552 120.400 -0.012 0.000 2.530 43 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 43 K C 1.112 177.709 176.600 -0.004 0.000 1.004 43 K CA 0.857 57.141 56.287 -0.005 0.000 1.071 43 K CB -0.225 32.275 32.500 0.001 0.000 0.876 43 K HN 0.767 nan 8.250 nan 0.000 0.487 44 N N 1.782 120.482 118.700 0.000 0.000 2.686 44 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 44 N C -0.639 174.870 175.510 -0.000 0.000 1.082 44 N CA 1.392 54.444 53.050 0.003 0.000 0.725 44 N CB -1.471 37.020 38.487 0.007 0.000 1.009 44 N HN 0.633 nan 8.380 nan 0.000 0.545 45 S N -2.552 113.144 115.700 -0.007 0.000 3.559 45 S HA -0.223 4.247 4.470 -0.000 0.000 0.369 45 S C 1.123 175.704 174.600 -0.032 0.000 0.987 45 S CA 0.872 59.063 58.200 -0.015 0.000 1.187 45 S CB -1.416 61.788 63.200 0.005 0.000 0.914 45 S HN 0.786 nan 8.310 nan 0.000 0.480 46 S N -1.817 113.858 115.700 -0.041 0.000 2.558 46 S HA 0.286 4.756 4.470 -0.000 0.000 0.217 46 S C 0.495 175.032 174.600 -0.105 0.000 0.975 46 S CA -0.064 58.105 58.200 -0.052 0.000 0.912 46 S CB 0.314 63.497 63.200 -0.028 0.000 0.776 46 S HN 0.377 nan 8.310 nan 0.000 0.526 47 V N 2.116 121.949 119.914 -0.135 0.000 2.370 47 V HA 0.687 4.807 4.120 -0.000 0.000 0.283 47 V C 0.623 176.490 176.094 -0.378 0.000 1.023 47 V CA -0.608 61.569 62.300 -0.205 0.000 0.857 47 V CB 1.012 32.752 31.823 -0.138 0.000 0.985 47 V HN 0.383 nan 8.190 nan 0.000 0.443 48 G N 4.570 112.965 108.800 -0.675 0.000 2.350 48 G HA2 0.522 4.482 3.960 -0.000 0.000 0.306 48 G HA3 0.522 4.482 3.960 -0.000 0.000 0.306 48 G C -0.875 173.566 174.900 -0.765 0.000 1.094 48 G CA -0.308 43.844 45.100 -1.579 0.000 0.953 48 G HN 0.631 nan 8.290 nan 0.000 0.420 49 L N 3.924 124.982 121.223 -0.276 0.000 2.275 49 L HA 0.678 5.018 4.340 -0.000 0.000 0.288 49 L C -0.507 176.523 176.870 0.266 0.000 1.046 49 L CA -0.612 54.249 54.840 0.035 0.000 0.805 49 L CB 0.948 43.026 42.059 0.033 0.000 1.193 49 L HN 0.404 nan 8.230 nan 0.000 0.426 50 I N 4.982 125.683 120.570 0.219 0.000 2.378 50 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 50 I C -0.535 175.625 176.117 0.072 0.000 0.992 50 I CA -0.399 61.003 61.300 0.169 0.000 1.154 50 I CB 1.730 39.807 38.000 0.127 0.000 1.315 50 I HN 0.637 nan 8.210 nan 0.000 0.448 51 Q N 7.300 127.123 119.800 0.037 0.000 2.327 51 Q HA 0.477 4.817 4.340 -0.000 0.000 0.270 51 Q C -1.391 174.585 176.000 -0.040 0.000 1.022 51 Q CA -0.738 55.068 55.803 0.006 0.000 0.773 51 Q CB 1.490 30.247 28.738 0.033 0.000 1.251 51 Q HN 0.625 nan 8.270 nan 0.000 0.457 52 L N 3.720 124.884 121.223 -0.099 0.000 2.513 52 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 52 L C 0.111 176.948 176.870 -0.054 0.000 1.187 52 L CA 0.077 54.847 54.840 -0.117 0.000 0.895 52 L CB 0.086 42.008 42.059 -0.229 0.000 1.147 52 L HN 0.648 nan 8.230 nan 0.000 0.483 53 N N 3.685 122.380 118.700 -0.008 0.000 2.790 53 N HA 0.231 4.971 4.740 -0.000 0.000 0.256 53 N C -0.603 174.947 175.510 0.066 0.000 1.409 53 N CA -0.262 52.803 53.050 0.024 0.000 0.799 53 N CB 0.441 38.946 38.487 0.030 0.000 1.170 53 N HN 0.457 nan 8.380 nan 0.000 0.507 54 R N 2.073 122.603 120.500 0.050 0.000 2.701 54 R HA 0.242 4.582 4.340 -0.000 0.000 0.281 54 R C -1.782 174.539 176.300 0.034 0.000 1.367 54 R CA -1.367 54.778 56.100 0.075 0.000 1.510 54 R CB 0.865 31.204 30.300 0.064 0.000 1.306 54 R HN 0.294 nan 8.270 nan 0.000 0.682 55 P HA -0.279 nan 4.420 nan 0.000 0.217 55 P C 0.974 178.290 177.300 0.026 0.000 1.151 55 P CA 1.294 64.410 63.100 0.027 0.000 0.849 55 P CB 0.307 32.024 31.700 0.027 0.000 0.787 56 K N 0.449 120.866 120.400 0.029 0.000 2.032 56 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 56 K C 1.768 178.376 176.600 0.015 0.000 1.048 56 K CA 1.811 58.112 56.287 0.024 0.000 0.927 56 K CB -0.451 32.067 32.500 0.030 0.000 0.712 56 K HN 0.033 nan 8.250 nan 0.000 0.441 57 A N 0.733 123.559 122.820 0.010 0.000 2.415 57 A HA 0.242 4.562 4.320 -0.000 0.000 0.248 57 A C 0.492 178.067 177.584 -0.015 0.000 1.299 57 A CA -0.209 51.822 52.037 -0.009 0.000 0.899 57 A CB -0.264 18.723 19.000 -0.023 0.000 0.997 57 A HN 0.500 nan 8.150 nan 0.000 0.506 58 L N -0.685 120.541 121.223 0.003 0.000 3.737 58 L HA -0.306 4.034 4.340 -0.000 0.000 0.418 58 L C 0.002 176.869 176.870 -0.004 0.000 1.216 58 L CA 0.381 55.231 54.840 0.017 0.000 0.915 58 L CB -1.928 40.143 42.059 0.020 0.000 1.834 58 L HN 0.685 nan 8.230 nan 0.000 0.943 59 N N -2.843 115.842 118.700 -0.025 0.000 2.741 59 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 59 N C 0.607 176.065 175.510 -0.087 0.000 1.115 59 N CA 1.322 54.332 53.050 -0.066 0.000 0.724 59 N CB -0.892 37.536 38.487 -0.099 0.000 1.090 59 N HN 0.719 nan 8.380 nan 0.000 0.558 60 A N 0.397 123.174 122.820 -0.072 0.000 2.566 60 A HA 0.210 4.530 4.320 -0.000 0.000 0.245 60 A C 1.021 178.535 177.584 -0.118 0.000 1.056 60 A CA 0.082 52.070 52.037 -0.080 0.000 0.757 60 A CB 0.029 18.985 19.000 -0.073 0.000 0.979 60 A HN 0.346 nan 8.150 nan 0.000 0.508 61 L N 4.316 125.474 121.223 -0.108 0.000 2.400 61 L HA 0.090 4.430 4.340 -0.000 0.000 0.262 61 L C 0.817 177.597 176.870 -0.150 0.000 1.309 61 L CA -0.654 54.107 54.840 -0.132 0.000 1.186 61 L CB -1.528 40.476 42.059 -0.092 0.000 1.375 61 L HN 0.853 nan 8.230 nan 0.000 0.433 62 C N -0.601 118.567 119.300 -0.220 0.000 2.580 62 C HA 0.161 4.621 4.460 -0.000 0.000 0.371 62 C C 1.963 176.822 174.990 -0.218 0.000 1.308 62 C CA -0.662 58.222 59.018 -0.223 0.000 2.428 62 C CB 0.438 28.001 27.740 -0.295 0.000 2.529 62 C HN 0.815 nan 8.230 nan 0.000 0.657 63 N N 1.016 119.624 118.700 -0.153 0.000 2.137 63 N HA -0.045 4.695 4.740 -0.000 0.000 0.190 63 N C 1.924 177.369 175.510 -0.109 0.000 1.017 63 N CA 2.269 55.254 53.050 -0.109 0.000 0.859 63 N CB -0.350 38.096 38.487 -0.069 0.000 1.002 63 N HN 0.962 nan 8.380 nan 0.000 0.428 64 G N 0.331 109.040 108.800 -0.151 0.000 2.402 64 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 64 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 64 G C 1.330 176.209 174.900 -0.035 0.000 1.162 64 G CA 0.822 45.904 45.100 -0.030 0.000 0.777 64 G HN 0.340 nan 8.290 nan 0.000 0.539 65 L N 1.112 122.119 121.223 -0.361 0.000 2.046 65 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 65 L C 2.459 179.259 176.870 -0.117 0.000 1.077 65 L CA 1.307 56.025 54.840 -0.202 0.000 0.747 65 L CB -0.851 40.992 42.059 -0.359 0.000 0.896 65 L HN 0.110 nan 8.230 nan 0.000 0.432 66 I N 0.134 120.628 120.570 -0.127 0.000 2.226 66 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 66 I C 2.600 178.673 176.117 -0.074 0.000 1.100 66 I CA 1.255 62.502 61.300 -0.089 0.000 1.374 66 I CB -1.125 36.830 38.000 -0.075 0.000 1.057 66 I HN 0.446 nan 8.210 nan 0.000 0.413 67 E N 0.536 120.703 120.200 -0.055 0.000 2.106 67 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 67 E C 2.082 178.655 176.600 -0.045 0.000 0.984 67 E CA 1.065 57.441 56.400 -0.040 0.000 0.806 67 E CB 0.135 29.835 29.700 -0.000 0.000 0.750 67 E HN 0.515 nan 8.360 nan 0.000 0.458 68 E N 0.249 120.417 120.200 -0.053 0.000 2.072 68 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 68 E C 2.201 178.586 176.600 -0.358 0.000 0.982 68 E CA 0.564 56.844 56.400 -0.199 0.000 0.803 68 E CB -0.086 29.458 29.700 -0.260 0.000 0.755 68 E HN 0.150 nan 8.360 nan 0.000 0.453 69 L N 2.111 123.189 121.223 -0.242 0.000 2.012 69 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 69 L C 1.619 178.423 176.870 -0.111 0.000 1.073 69 L CA 1.807 56.533 54.840 -0.190 0.000 0.748 69 L CB -0.520 41.471 42.059 -0.114 0.000 0.891 69 L HN -0.022 nan 8.230 nan 0.000 0.431 70 N N -0.483 118.168 118.700 -0.082 0.000 2.223 70 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 70 N C 1.872 177.335 175.510 -0.079 0.000 1.016 70 N CA 1.359 54.371 53.050 -0.062 0.000 0.863 70 N CB -0.222 38.147 38.487 -0.197 0.000 0.983 70 N HN 0.566 nan 8.380 nan 0.000 0.429 71 Q N 0.248 119.999 119.800 -0.081 0.000 2.016 71 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 71 Q C 2.080 178.075 176.000 -0.009 0.000 0.978 71 Q CA 1.666 57.465 55.803 -0.006 0.000 0.833 71 Q CB -0.178 28.637 28.738 0.129 0.000 0.895 71 Q HN 0.395 nan 8.270 nan 0.000 0.427 72 A N 0.546 123.298 122.820 -0.113 0.000 1.917 72 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 72 A C 2.034 179.522 177.584 -0.159 0.000 1.182 72 A CA 1.344 53.252 52.037 -0.216 0.000 0.633 72 A CB -0.818 17.985 19.000 -0.328 0.000 0.819 72 A HN 0.359 nan 8.150 nan 0.000 0.448 73 L N -1.015 120.209 121.223 0.001 0.000 2.017 73 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 73 L C 2.744 179.701 176.870 0.144 0.000 1.073 73 L CA 1.392 56.310 54.840 0.130 0.000 0.745 73 L CB -0.512 41.645 42.059 0.164 0.000 0.894 73 L HN 0.289 nan 8.230 nan 0.000 0.432 74 E N -0.242 120.035 120.200 0.128 0.000 2.077 74 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 74 E C 2.199 178.848 176.600 0.081 0.000 0.989 74 E CA 1.619 58.096 56.400 0.130 0.000 0.800 74 E CB -0.340 29.414 29.700 0.091 0.000 0.746 74 E HN 0.397 nan 8.360 nan 0.000 0.452 75 T N 0.855 115.418 114.554 0.016 0.000 2.674 75 T HA -0.127 4.222 4.350 -0.000 0.000 0.265 75 T C 1.581 176.323 174.700 0.070 0.000 1.039 75 T CA 1.082 63.169 62.100 -0.022 0.000 1.150 75 T CB -0.335 68.445 68.868 -0.147 0.000 0.864 75 T HN 0.066 nan 8.240 nan 0.000 0.427 76 F N 1.463 121.453 119.950 0.066 0.000 2.216 76 F HA 0.026 4.552 4.527 -0.000 0.000 0.300 76 F C 2.421 178.246 175.800 0.042 0.000 1.085 76 F CA 0.657 58.688 58.000 0.050 0.000 1.326 76 F CB -0.849 38.179 39.000 0.045 0.000 1.027 76 F HN 0.212 nan 8.300 nan 0.000 0.497 77 E N 0.649 120.989 120.200 0.234 0.000 2.110 77 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 77 E C 1.703 178.370 176.600 0.112 0.000 0.988 77 E CA 1.679 58.165 56.400 0.143 0.000 0.804 77 E CB -0.236 29.533 29.700 0.115 0.000 0.745 77 E HN 0.444 nan 8.360 nan 0.000 0.458 78 E N 0.084 120.351 120.200 0.111 0.000 2.478 78 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 78 E C -0.201 176.452 176.600 0.088 0.000 1.045 78 E CA 0.194 56.644 56.400 0.083 0.000 0.868 78 E CB 0.159 29.898 29.700 0.066 0.000 0.885 78 E HN 0.164 nan 8.360 nan 0.000 0.505 79 D N 0.999 121.474 120.400 0.125 0.000 2.352 79 D HA 0.025 4.665 4.640 -0.000 0.000 0.245 79 D C -1.806 174.549 176.300 0.091 0.000 1.224 79 D CA -2.415 51.660 54.000 0.125 0.000 0.879 79 D CB 1.221 42.148 40.800 0.211 0.000 1.057 79 D HN -0.135 nan 8.370 nan 0.000 0.491 80 P HA -0.091 nan 4.420 nan 0.000 0.221 80 P C 0.738 178.062 177.300 0.041 0.000 1.145 80 P CA 0.818 63.947 63.100 0.048 0.000 0.795 80 P CB 0.256 31.980 31.700 0.040 0.000 0.775 81 A N -1.117 121.731 122.820 0.046 0.000 2.123 81 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 81 A C 0.985 178.576 177.584 0.012 0.000 1.152 81 A CA 0.525 52.581 52.037 0.032 0.000 0.728 81 A CB -0.549 18.474 19.000 0.038 0.000 0.814 81 A HN 0.050 nan 8.150 nan 0.000 0.464 82 V N -0.243 119.680 119.914 0.015 0.000 2.407 82 V HA 0.503 4.623 4.120 -0.000 0.000 0.278 82 V C 1.378 177.456 176.094 -0.026 0.000 1.037 82 V CA 0.376 62.654 62.300 -0.037 0.000 0.900 82 V CB 1.257 33.042 31.823 -0.063 0.000 0.983 82 V HN 0.339 nan 8.190 nan 0.000 0.459 83 G N 2.967 111.738 108.800 -0.047 0.000 2.784 83 G HA2 0.586 4.546 3.960 -0.000 0.000 0.208 83 G HA3 0.586 4.546 3.960 -0.000 0.000 0.208 83 G C 0.268 175.141 174.900 -0.046 0.000 1.120 83 G CA 0.734 45.814 45.100 -0.033 0.000 0.774 83 G HN 1.001 nan 8.290 nan 0.000 0.528 84 A N -0.406 122.368 122.820 -0.076 0.000 2.594 84 A HA 0.738 5.058 4.320 -0.000 0.000 0.295 84 A C -1.634 175.874 177.584 -0.126 0.000 1.071 84 A CA -0.555 51.435 52.037 -0.079 0.000 0.685 84 A CB 1.163 20.120 19.000 -0.072 0.000 1.285 84 A HN 0.102 nan 8.150 nan 0.000 0.405 85 I N 0.878 121.392 120.570 -0.093 0.000 2.493 85 I HA 0.561 4.731 4.170 -0.000 0.000 0.298 85 I C -0.724 175.357 176.117 -0.061 0.000 0.998 85 I CA -1.063 60.174 61.300 -0.104 0.000 1.137 85 I CB 2.143 40.144 38.000 0.003 0.000 1.310 85 I HN 0.317 nan 8.210 nan 0.000 0.445 86 V N 6.178 126.060 119.914 -0.055 0.000 2.409 86 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 86 V C -0.600 175.528 176.094 0.058 0.000 1.020 86 V CA -0.628 61.665 62.300 -0.012 0.000 0.848 86 V CB 1.802 33.608 31.823 -0.029 0.000 0.990 86 V HN 0.388 nan 8.190 nan 0.000 0.430 87 L N 5.295 126.583 121.223 0.109 0.000 2.296 87 L HA 0.883 5.223 4.340 -0.000 0.000 0.286 87 L C -0.136 176.903 176.870 0.283 0.000 1.023 87 L CA 0.869 55.811 54.840 0.169 0.000 0.812 87 L CB 1.808 43.987 42.059 0.201 0.000 1.223 87 L HN 0.775 nan 8.230 nan 0.000 0.421 88 T N 2.223 116.892 114.554 0.192 0.000 2.787 88 T HA 0.841 5.191 4.350 -0.000 0.000 0.297 88 T C -0.284 174.421 174.700 0.008 0.000 1.221 88 T CA 0.046 62.294 62.100 0.247 0.000 1.006 88 T CB 1.338 70.316 68.868 0.184 0.000 1.328 88 T HN 0.818 nan 8.240 nan 0.000 0.509 89 G N -0.052 108.774 108.800 0.044 0.000 3.356 89 G HA2 0.699 4.659 3.960 -0.000 0.000 0.178 89 G HA3 0.699 4.659 3.960 -0.000 0.000 0.178 89 G C 0.367 175.278 174.900 0.019 0.000 1.130 89 G CA 0.073 45.130 45.100 -0.072 0.000 0.800 89 G HN 0.981 nan 8.290 nan 0.000 0.669 90 G N -1.331 107.483 108.800 0.025 0.000 2.537 90 G HA2 0.423 4.382 3.960 -0.000 0.000 0.297 90 G HA3 0.423 4.382 3.960 -0.000 0.000 0.297 90 G C 0.557 175.487 174.900 0.050 0.000 1.310 90 G CA 0.562 45.684 45.100 0.036 0.000 1.027 90 G HN 0.573 nan 8.290 nan 0.000 0.505 91 E N -0.988 119.233 120.200 0.036 0.000 2.230 91 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 91 E C 1.881 178.482 176.600 0.001 0.000 0.987 91 E CA 0.646 57.061 56.400 0.025 0.000 0.841 91 E CB 0.027 29.738 29.700 0.019 0.000 0.783 91 E HN 0.405 nan 8.360 nan 0.000 0.481 92 K N -0.100 120.305 120.400 0.009 0.000 2.323 92 K HA 0.167 4.487 4.320 -0.000 0.000 0.197 92 K C -0.542 176.066 176.600 0.012 0.000 1.043 92 K CA 0.705 56.986 56.287 -0.011 0.000 0.997 92 K CB 0.711 33.232 32.500 0.035 0.000 0.807 92 K HN 0.122 nan 8.250 nan 0.000 0.497 93 A N 0.194 123.055 122.820 0.068 0.000 2.491 93 A HA 0.299 4.619 4.320 -0.000 0.000 0.293 93 A C -0.412 177.248 177.584 0.126 0.000 1.047 93 A CA -0.710 51.407 52.037 0.133 0.000 0.735 93 A CB 0.263 19.381 19.000 0.197 0.000 1.281 93 A HN 0.156 nan 8.150 nan 0.000 0.398 94 F N 2.842 122.790 119.950 -0.003 0.000 2.098 94 F HA 0.468 4.995 4.527 -0.000 0.000 0.294 94 F C 0.900 176.704 175.800 0.007 0.000 1.107 94 F CA 1.623 59.618 58.000 -0.007 0.000 1.234 94 F CB 0.234 39.212 39.000 -0.036 0.000 1.002 94 F HN 1.118 nan 8.300 nan 0.000 0.472 95 A N -0.723 122.165 122.820 0.114 0.000 2.508 95 A HA 0.603 4.923 4.320 -0.000 0.000 0.297 95 A C 0.170 177.804 177.584 0.083 0.000 1.036 95 A CA -0.143 51.896 52.037 0.003 0.000 0.957 95 A CB -0.288 18.654 19.000 -0.097 0.000 1.428 95 A HN 0.603 nan 8.150 nan 0.000 0.393 96 A N 1.151 123.992 122.820 0.036 0.000 2.239 96 A HA 0.520 4.840 4.320 -0.000 0.000 0.209 96 A C 1.469 179.038 177.584 -0.024 0.000 1.171 96 A CA 1.643 53.676 52.037 -0.006 0.000 0.768 96 A CB -0.608 18.349 19.000 -0.072 0.000 0.790 96 A HN 2.832 nan 8.150 nan 0.000 0.478 97 G N -2.902 105.895 108.800 -0.006 0.000 2.355 97 G HA2 0.508 4.468 3.960 -0.000 0.000 0.619 97 G HA3 0.508 4.468 3.960 -0.000 0.000 0.619 97 G C -0.109 174.774 174.900 -0.029 0.000 1.337 97 G CA -0.447 44.647 45.100 -0.010 0.000 0.993 97 G HN 1.319 nan 8.290 nan 0.000 0.599 98 A N -0.530 122.274 122.820 -0.026 0.000 2.364 98 A HA 0.568 4.887 4.320 -0.000 0.000 0.258 98 A C 0.433 177.987 177.584 -0.051 0.000 1.131 98 A CA 0.950 52.963 52.037 -0.040 0.000 0.800 98 A CB 0.160 19.142 19.000 -0.030 0.000 1.086 98 A HN 1.140 nan 8.150 nan 0.000 0.508 99 D N -0.103 120.261 120.400 -0.061 0.000 2.411 99 D HA 0.327 4.967 4.640 -0.000 0.000 0.225 99 D C 1.134 177.407 176.300 -0.044 0.000 1.156 99 D CA -0.490 53.473 54.000 -0.061 0.000 0.874 99 D CB 0.121 40.873 40.800 -0.081 0.000 1.034 99 D HN 0.277 nan 8.370 nan 0.000 0.502 100 I N 3.871 124.419 120.570 -0.037 0.000 2.208 100 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 100 I C 2.207 178.310 176.117 -0.024 0.000 1.097 100 I CA 1.153 62.436 61.300 -0.027 0.000 1.363 100 I CB -0.874 37.111 38.000 -0.025 0.000 1.051 100 I HN 0.541 nan 8.210 nan 0.000 0.413 101 K N 1.182 121.566 120.400 -0.026 0.000 2.152 101 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 101 K C 1.638 178.226 176.600 -0.021 0.000 1.048 101 K CA 1.095 57.370 56.287 -0.021 0.000 0.933 101 K CB -0.619 31.869 32.500 -0.021 0.000 0.721 101 K HN 0.500 nan 8.250 nan 0.000 0.447 102 E N 0.770 120.953 120.200 -0.029 0.000 2.150 102 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 102 E C 1.992 178.578 176.600 -0.023 0.000 0.985 102 E CA 1.160 57.542 56.400 -0.030 0.000 0.814 102 E CB -0.111 29.562 29.700 -0.044 0.000 0.752 102 E HN 0.476 nan 8.360 nan 0.000 0.466 103 M N -0.422 119.166 119.600 -0.020 0.000 2.492 103 M HA 0.108 4.588 4.480 -0.000 0.000 0.255 103 M C 1.973 178.270 176.300 -0.005 0.000 1.139 103 M CA 0.196 55.488 55.300 -0.013 0.000 1.096 103 M CB 0.111 32.703 32.600 -0.012 0.000 1.360 103 M HN -0.152 nan 8.290 nan 0.000 0.480 104 Q N 2.354 122.150 119.800 -0.007 0.000 2.124 104 Q HA -0.219 4.121 4.340 -0.000 0.000 0.215 104 Q C 0.947 176.949 176.000 0.003 0.000 1.015 104 Q CA 1.993 57.794 55.803 -0.002 0.000 0.890 104 Q CB -0.302 28.432 28.738 -0.005 0.000 0.966 104 Q HN 0.634 nan 8.270 nan 0.000 0.412 105 N N 0.094 118.795 118.700 0.002 0.000 2.270 105 N HA 0.023 4.763 4.740 -0.000 0.000 0.198 105 N C -0.007 175.510 175.510 0.011 0.000 1.117 105 N CA -0.019 53.035 53.050 0.007 0.000 0.845 105 N CB 0.307 38.797 38.487 0.004 0.000 0.980 105 N HN -0.026 nan 8.380 nan 0.000 0.486 106 R N 1.293 121.798 120.500 0.009 0.000 2.694 106 R HA 0.159 4.498 4.340 -0.000 0.000 0.268 106 R C 0.764 177.082 176.300 0.030 0.000 1.061 106 R CA 0.128 56.234 56.100 0.011 0.000 1.133 106 R CB 0.228 30.529 30.300 0.002 0.000 1.020 106 R HN 0.170 nan 8.270 nan 0.000 0.475 107 T N -1.203 113.372 114.554 0.036 0.000 2.927 107 T HA 0.268 4.618 4.350 -0.000 0.000 0.286 107 T C 1.002 175.762 174.700 0.100 0.000 1.040 107 T CA -0.685 61.460 62.100 0.076 0.000 1.010 107 T CB 0.644 69.558 68.868 0.077 0.000 1.177 107 T HN 0.415 nan 8.240 nan 0.000 0.546 108 F N 1.473 121.441 119.950 0.030 0.000 2.126 108 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 108 F C 2.416 178.259 175.800 0.073 0.000 1.096 108 F CA 1.688 59.716 58.000 0.047 0.000 1.255 108 F CB -0.550 38.470 39.000 0.033 0.000 0.997 108 F HN 0.613 nan 8.300 nan 0.000 0.479 109 Q N 0.428 120.206 119.800 -0.036 0.000 2.224 109 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 109 Q C 1.817 177.748 176.000 -0.116 0.000 0.970 109 Q CA 1.646 57.373 55.803 -0.128 0.000 0.865 109 Q CB -0.398 28.367 28.738 0.044 0.000 0.922 109 Q HN 0.421 nan 8.270 nan 0.000 0.445 110 D N -0.599 119.760 120.400 -0.067 0.000 2.097 110 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 110 D C 1.749 177.991 176.300 -0.096 0.000 0.989 110 D CA 0.932 54.899 54.000 -0.056 0.000 0.827 110 D CB -0.415 40.369 40.800 -0.027 0.000 0.966 110 D HN 0.252 nan 8.370 nan 0.000 0.456 111 C N 0.233 119.455 119.300 -0.129 0.000 2.418 111 C HA -0.199 4.260 4.460 -0.000 0.000 0.280 111 C C 2.533 177.396 174.990 -0.212 0.000 1.223 111 C CA 0.362 59.291 59.018 -0.148 0.000 1.736 111 C CB -1.294 26.372 27.740 -0.123 0.000 2.056 111 C HN 0.377 nan 8.230 nan 0.000 0.459 112 Y N 1.858 121.893 120.300 -0.440 0.000 2.298 112 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 112 Y C 1.503 177.277 175.900 -0.209 0.000 1.164 112 Y CA 1.472 59.348 58.100 -0.374 0.000 1.229 112 Y CB -0.080 38.029 38.460 -0.584 0.000 0.977 112 Y HN 0.346 nan 8.280 nan 0.000 0.538 120 W N 1.430 122.738 121.300 0.012 0.000 2.595 120 W HA 0.174 4.834 4.660 -0.000 0.000 0.257 120 W C 1.069 177.606 176.519 0.030 0.000 1.267 120 W CA 1.468 58.819 57.345 0.011 0.000 1.300 120 W CB 0.219 29.677 29.460 -0.004 0.000 1.120 120 W HN 1.014 nan 8.180 nan 0.000 0.618 121 D N -2.378 118.046 120.400 0.039 0.000 2.670 121 D HA -0.010 4.630 4.640 -0.000 0.000 0.255 121 D C 1.340 177.666 176.300 0.043 0.000 1.286 121 D CA 0.195 54.214 54.000 0.032 0.000 0.830 121 D CB -1.755 39.049 40.800 0.008 0.000 1.065 121 D HN 0.536 nan 8.370 nan 0.000 0.486 122 H N 0.794 119.861 119.070 -0.006 0.000 2.456 122 H HA -0.033 4.523 4.556 -0.000 0.000 0.296 122 H C 1.718 177.051 175.328 0.007 0.000 1.079 122 H CA 0.715 56.762 56.048 -0.001 0.000 1.322 122 H CB 0.271 30.030 29.762 -0.005 0.000 1.388 122 H HN 0.308 nan 8.280 nan 0.000 0.538 123 I N 1.691 122.261 120.570 -0.001 0.000 2.423 123 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 123 I C 2.103 178.174 176.117 -0.077 0.000 1.151 123 I CA 1.796 63.083 61.300 -0.022 0.000 1.421 123 I CB -0.156 37.867 38.000 0.038 0.000 1.079 123 I HN 0.356 nan 8.210 nan 0.000 0.431 124 T N -2.833 111.672 114.554 -0.082 0.000 3.118 124 T HA -0.023 4.327 4.350 -0.000 0.000 0.260 124 T C 1.731 176.369 174.700 -0.104 0.000 1.139 124 T CA 0.401 62.459 62.100 -0.070 0.000 1.085 124 T CB -0.242 68.599 68.868 -0.045 0.000 0.934 124 T HN 0.287 nan 8.240 nan 0.000 0.518 125 R N 0.007 120.384 120.500 -0.205 0.000 2.280 125 R HA 0.354 4.694 4.340 -0.000 0.000 0.195 125 R C 0.110 176.303 176.300 -0.178 0.000 0.935 125 R CA -0.128 55.845 56.100 -0.212 0.000 1.033 125 R CB 0.075 30.180 30.300 -0.326 0.000 0.964 125 R HN 0.343 nan 8.270 nan 0.000 0.489 126 I N 1.806 122.276 120.570 -0.167 0.000 2.533 126 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 126 I C 1.142 177.237 176.117 -0.036 0.000 1.109 126 I CA 0.532 61.786 61.300 -0.077 0.000 1.412 126 I CB 1.050 39.029 38.000 -0.034 0.000 1.396 126 I HN 0.105 nan 8.210 nan 0.000 0.543 127 K N 4.680 125.070 120.400 -0.016 0.000 2.186 127 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 127 K C 0.468 177.065 176.600 -0.004 0.000 1.052 127 K CA 0.488 56.770 56.287 -0.008 0.000 0.965 127 K CB 0.214 32.713 32.500 -0.001 0.000 0.746 127 K HN 0.486 nan 8.250 nan 0.000 0.457 128 K N 1.883 122.285 120.400 0.004 0.000 2.237 128 K HA 0.143 4.463 4.320 -0.000 0.000 0.270 128 K C -2.561 174.036 176.600 -0.006 0.000 1.015 128 K CA -1.894 54.393 56.287 0.000 0.000 0.949 128 K CB 0.349 32.856 32.500 0.011 0.000 0.976 128 K HN -0.157 nan 8.250 nan 0.000 0.472 129 P HA 0.008 nan 4.420 nan 0.000 0.268 129 P C -0.998 176.288 177.300 -0.023 0.000 1.205 129 P CA -0.171 62.916 63.100 -0.022 0.000 0.771 129 P CB 0.592 32.273 31.700 -0.033 0.000 0.858 130 V N 4.898 124.801 119.914 -0.019 0.000 2.483 130 V HA 0.398 4.518 4.120 -0.000 0.000 0.297 130 V C 0.159 176.235 176.094 -0.031 0.000 1.027 130 V CA -0.431 61.863 62.300 -0.010 0.000 0.855 130 V CB 1.501 33.336 31.823 0.021 0.000 0.995 130 V HN 0.388 nan 8.190 nan 0.000 0.424 131 I N 3.693 124.231 120.570 -0.055 0.000 2.377 131 I HA 0.712 4.882 4.170 -0.000 0.000 0.293 131 I C 0.436 176.528 176.117 -0.041 0.000 0.987 131 I CA -0.584 60.650 61.300 -0.109 0.000 1.185 131 I CB 1.913 39.778 38.000 -0.226 0.000 1.341 131 I HN 0.680 nan 8.210 nan 0.000 0.455 132 A N 5.197 127.996 122.820 -0.035 0.000 2.260 132 A HA 0.759 5.079 4.320 -0.000 0.000 0.308 132 A C 0.018 177.609 177.584 0.013 0.000 1.254 132 A CA -0.489 51.562 52.037 0.022 0.000 0.874 132 A CB 0.692 19.646 19.000 -0.076 0.000 1.153 132 A HN 0.799 nan 8.150 nan 0.000 0.527 133 A N 3.349 126.236 122.820 0.111 0.000 2.582 133 A HA 0.540 4.860 4.320 -0.000 0.000 0.336 133 A C -0.276 177.391 177.584 0.138 0.000 1.445 133 A CA -0.325 51.801 52.037 0.149 0.000 0.997 133 A CB -0.182 18.913 19.000 0.159 0.000 1.148 133 A HN 0.818 nan 8.150 nan 0.000 0.514 134 V N 4.064 123.983 119.914 0.007 0.000 2.389 134 V HA 0.178 4.298 4.120 -0.000 0.000 0.264 134 V C -0.045 176.053 176.094 0.006 0.000 1.049 134 V CA -0.440 61.792 62.300 -0.114 0.000 0.932 134 V CB 0.409 32.040 31.823 -0.319 0.000 1.011 134 V HN 0.791 nan 8.190 nan 0.000 0.475 135 N N 3.448 122.189 118.700 0.068 0.000 2.362 135 N HA 0.658 5.398 4.740 -0.000 0.000 0.298 135 N C 0.507 175.999 175.510 -0.029 0.000 1.048 135 N CA 1.013 54.080 53.050 0.027 0.000 0.858 135 N CB 2.096 40.621 38.487 0.063 0.000 1.218 135 N HN 0.881 nan 8.380 nan 0.000 0.488 136 G N 1.523 110.246 108.800 -0.127 0.000 2.547 136 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.271 136 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.271 136 G C -0.754 173.969 174.900 -0.294 0.000 1.209 136 G CA -0.074 44.870 45.100 -0.260 0.000 0.959 136 G HN 0.515 nan 8.290 nan 0.000 0.563 137 Y N 1.278 121.538 120.300 -0.067 0.000 2.526 137 Y HA 0.440 4.990 4.550 -0.000 0.000 0.330 137 Y C 1.080 176.933 175.900 -0.077 0.000 1.156 137 Y CA 0.422 58.468 58.100 -0.090 0.000 1.419 137 Y CB 1.099 39.537 38.460 -0.038 0.000 1.250 137 Y HN 1.131 nan 8.280 nan 0.000 0.540 138 A N 6.058 128.864 122.820 -0.023 0.000 3.082 138 A HA 0.621 4.941 4.320 -0.000 0.000 0.328 138 A C -1.129 176.467 177.584 0.021 0.000 1.089 138 A CA -0.561 51.460 52.037 -0.027 0.000 0.802 138 A CB -0.408 18.328 19.000 -0.441 0.000 1.138 138 A HN 0.713 nan 8.150 nan 0.000 0.474 139 L N 0.998 122.272 121.223 0.084 0.000 2.334 139 L HA 0.822 5.162 4.340 -0.000 0.000 0.273 139 L C 1.337 178.242 176.870 0.059 0.000 1.013 139 L CA -0.244 54.634 54.840 0.064 0.000 0.816 139 L CB 1.432 43.502 42.059 0.018 0.000 1.278 139 L HN 0.878 nan 8.230 nan 0.000 0.431 140 G N 1.696 110.528 108.800 0.053 0.000 2.651 140 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.315 140 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.315 140 G C 0.932 175.865 174.900 0.055 0.000 1.258 140 G CA 0.519 45.644 45.100 0.041 0.000 1.002 140 G HN 1.062 nan 8.290 nan 0.000 0.551 141 G N 0.310 109.132 108.800 0.038 0.000 2.475 141 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 141 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 141 G C 1.868 176.818 174.900 0.084 0.000 1.125 141 G CA 2.110 47.235 45.100 0.042 0.000 0.755 141 G HN 1.776 nan 8.290 nan 0.000 0.565 142 G N -0.244 108.619 108.800 0.104 0.000 2.402 142 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 142 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 142 G C 1.949 177.018 174.900 0.281 0.000 1.162 142 G CA 1.296 46.522 45.100 0.210 0.000 0.777 142 G HN 0.505 nan 8.290 nan 0.000 0.539 143 C N 0.569 119.979 119.300 0.183 0.000 2.440 143 C HA 0.059 4.519 4.460 -0.000 0.000 0.278 143 C C 2.777 177.862 174.990 0.158 0.000 1.295 143 C CA 1.450 60.585 59.018 0.195 0.000 1.738 143 C CB -0.853 27.002 27.740 0.192 0.000 1.987 143 C HN 0.608 nan 8.230 nan 0.000 0.492 144 E N 0.117 120.387 120.200 0.116 0.000 2.106 144 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 144 E C 1.933 178.587 176.600 0.090 0.000 0.984 144 E CA 1.197 57.643 56.400 0.075 0.000 0.806 144 E CB -0.285 29.445 29.700 0.050 0.000 0.750 144 E HN 0.614 nan 8.360 nan 0.000 0.458 145 L N 1.046 122.357 121.223 0.148 0.000 2.017 145 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 145 L C 2.215 179.211 176.870 0.210 0.000 1.073 145 L CA 2.013 56.963 54.840 0.183 0.000 0.745 145 L CB -0.617 41.587 42.059 0.241 0.000 0.894 145 L HN 0.030 nan 8.230 nan 0.000 0.432 146 A N -0.616 122.336 122.820 0.220 0.000 1.933 146 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 146 A C 2.273 179.869 177.584 0.020 0.000 1.175 146 A CA 2.119 54.171 52.037 0.024 0.000 0.628 146 A CB -0.615 18.272 19.000 -0.188 0.000 0.814 146 A HN 0.558 nan 8.150 nan 0.000 0.444 147 M N -1.451 118.166 119.600 0.029 0.000 2.476 147 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 147 M C 2.044 178.323 176.300 -0.035 0.000 1.079 147 M CA 1.007 56.292 55.300 -0.024 0.000 1.104 147 M CB -0.280 32.299 32.600 -0.035 0.000 1.409 147 M HN 0.417 nan 8.290 nan 0.000 0.467 148 M N -0.895 118.706 119.600 0.001 0.000 2.419 148 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 148 M C 0.685 176.983 176.300 -0.003 0.000 1.082 148 M CA 0.216 55.511 55.300 -0.009 0.000 1.119 148 M CB -0.053 32.558 32.600 0.017 0.000 1.398 148 M HN 0.234 nan 8.290 nan 0.000 0.453 149 C N 1.453 120.761 119.300 0.013 0.000 2.657 149 C HA -0.004 4.456 4.460 -0.000 0.000 0.404 149 C C 1.704 176.687 174.990 -0.012 0.000 1.291 149 C CA -0.900 58.124 59.018 0.011 0.000 2.218 149 C CB 0.340 28.094 27.740 0.024 0.000 2.687 149 C HN 0.517 nan 8.230 nan 0.000 0.634 150 D N 0.612 121.005 120.400 -0.012 0.000 2.144 150 D HA 0.028 4.668 4.640 -0.000 0.000 0.200 150 D C 0.335 176.628 176.300 -0.012 0.000 0.978 150 D CA 1.542 55.538 54.000 -0.007 0.000 0.833 150 D CB 0.197 40.993 40.800 -0.007 0.000 0.961 150 D HN 0.509 nan 8.370 nan 0.000 0.470 151 I N 0.397 120.943 120.570 -0.039 0.000 2.730 151 I HA 0.325 4.495 4.170 -0.000 0.000 0.298 151 I C -0.661 175.421 176.117 -0.058 0.000 1.089 151 I CA -0.684 60.587 61.300 -0.049 0.000 1.041 151 I CB 3.048 40.980 38.000 -0.114 0.000 1.235 151 I HN -0.304 nan 8.210 nan 0.000 0.423 152 I N 4.978 125.556 120.570 0.012 0.000 2.466 152 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 152 I C -1.401 174.880 176.117 0.273 0.000 1.026 152 I CA -0.748 60.584 61.300 0.053 0.000 1.078 152 I CB 1.699 39.698 38.000 -0.001 0.000 1.249 152 I HN 0.326 nan 8.210 nan 0.000 0.429 153 Y N 4.068 124.407 120.300 0.065 0.000 2.377 153 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 153 Y C 0.272 176.248 175.900 0.126 0.000 1.011 153 Y CA -1.587 56.591 58.100 0.129 0.000 1.093 153 Y CB 2.140 40.743 38.460 0.238 0.000 1.201 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 A N 1.980 124.943 122.820 0.238 0.000 2.342 154 A HA 0.760 5.080 4.320 -0.000 0.000 0.323 154 A C 0.257 177.924 177.584 0.139 0.000 1.125 154 A CA -0.318 51.841 52.037 0.203 0.000 0.785 154 A CB 0.708 19.864 19.000 0.261 0.000 1.221 154 A HN 0.849 nan 8.150 nan 0.000 0.463 155 G N 0.135 109.005 108.800 0.116 0.000 2.539 155 G HA2 0.379 4.339 3.960 -0.000 0.000 0.258 155 G HA3 0.379 4.339 3.960 -0.000 0.000 0.258 155 G C 0.479 175.405 174.900 0.043 0.000 1.202 155 G CA -0.018 45.136 45.100 0.091 0.000 0.851 155 G HN 0.890 nan 8.290 nan 0.000 0.556 156 E N -0.073 120.145 120.200 0.031 0.000 2.147 156 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 156 E C 1.510 178.106 176.600 -0.008 0.000 1.005 156 E CA 1.391 57.793 56.400 0.004 0.000 0.810 156 E CB 0.108 29.810 29.700 0.004 0.000 0.736 156 E HN 0.486 nan 8.360 nan 0.000 0.460 157 K N -0.446 119.939 120.400 -0.025 0.000 2.576 157 K HA 0.332 4.652 4.320 -0.000 0.000 0.209 157 K C -0.184 176.351 176.600 -0.109 0.000 1.049 157 K CA -0.110 56.139 56.287 -0.062 0.000 1.140 157 K CB 1.216 33.669 32.500 -0.079 0.000 0.871 157 K HN -0.005 nan 8.250 nan 0.000 0.479 158 A N 1.555 124.329 122.820 -0.077 0.000 2.406 158 A HA 0.173 4.493 4.320 -0.000 0.000 0.243 158 A C -0.211 177.271 177.584 -0.171 0.000 1.082 158 A CA 0.173 52.110 52.037 -0.166 0.000 0.786 158 A CB 0.415 19.344 19.000 -0.119 0.000 1.029 158 A HN 0.331 nan 8.150 nan 0.000 0.495 159 Q N -0.283 119.316 119.800 -0.335 0.000 2.271 159 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 159 Q C -1.968 173.845 176.000 -0.311 0.000 1.021 159 Q CA -0.159 55.552 55.803 -0.155 0.000 0.802 159 Q CB 2.072 30.785 28.738 -0.041 0.000 1.282 159 Q HN 0.647 nan 8.270 nan 0.000 0.431 160 F N 0.184 120.161 119.950 0.045 0.000 2.508 160 F HA 0.879 5.406 4.527 -0.000 0.000 0.325 160 F C 0.754 176.582 175.800 0.046 0.000 1.090 160 F CA -0.496 57.527 58.000 0.039 0.000 0.945 160 F CB 2.454 41.455 39.000 0.001 0.000 1.156 160 F HN 0.569 nan 8.300 nan 0.000 0.463 161 G N 1.326 110.249 108.800 0.204 0.000 2.519 161 G HA2 0.447 4.407 3.960 -0.000 0.000 0.292 161 G HA3 0.447 4.407 3.960 -0.000 0.000 0.292 161 G C -2.205 172.751 174.900 0.094 0.000 1.507 161 G CA -0.842 44.335 45.100 0.128 0.000 0.806 161 G HN 0.296 nan 8.290 nan 0.000 0.523 162 Q N 0.942 120.781 119.800 0.065 0.000 2.674 162 Q HA 0.272 4.612 4.340 -0.000 0.000 0.249 162 Q C -2.158 173.859 176.000 0.030 0.000 1.011 162 Q CA -1.658 54.172 55.803 0.046 0.000 0.734 162 Q CB 2.737 31.500 28.738 0.041 0.000 1.201 162 Q HN 0.447 nan 8.270 nan 0.000 0.498 163 P HA 0.021 nan 4.420 nan 0.000 0.253 163 P C 0.412 177.715 177.300 0.004 0.000 1.260 163 P CA 0.258 63.362 63.100 0.007 0.000 0.800 163 P CB 0.634 32.330 31.700 -0.007 0.000 1.162 164 E N 0.204 120.409 120.200 0.009 0.000 2.147 164 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 164 E C 1.736 178.340 176.600 0.007 0.000 1.005 164 E CA 0.947 57.352 56.400 0.007 0.000 0.810 164 E CB -0.990 28.717 29.700 0.012 0.000 0.736 164 E HN 0.191 nan 8.360 nan 0.000 0.460 165 I N 0.333 120.908 120.570 0.009 0.000 2.264 165 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 165 I C 1.596 177.716 176.117 0.005 0.000 1.111 165 I CA 1.280 62.585 61.300 0.008 0.000 1.382 165 I CB -0.041 37.965 38.000 0.009 0.000 1.060 165 I HN 0.103 nan 8.210 nan 0.000 0.418 166 L N -0.554 120.671 121.223 0.002 0.000 2.362 166 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 166 L C 1.698 178.566 176.870 -0.003 0.000 1.134 166 L CA 0.703 55.542 54.840 -0.001 0.000 0.807 166 L CB -0.534 41.522 42.059 -0.005 0.000 0.927 166 L HN 0.237 nan 8.230 nan 0.000 0.447 167 L N -0.479 120.743 121.223 -0.002 0.000 2.667 167 L HA 0.301 4.641 4.340 -0.000 0.000 0.232 167 L C 1.275 178.147 176.870 0.003 0.000 1.138 167 L CA 0.204 55.043 54.840 -0.002 0.000 0.921 167 L CB 0.016 42.072 42.059 -0.004 0.000 1.180 167 L HN 0.356 nan 8.230 nan 0.000 0.487 168 G N 0.417 109.220 108.800 0.005 0.000 2.147 168 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 168 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 168 G C 0.187 175.095 174.900 0.013 0.000 1.005 168 G CA 0.595 45.700 45.100 0.008 0.000 0.713 168 G HN 0.348 nan 8.290 nan 0.000 0.515 169 T N -0.807 113.755 114.554 0.013 0.000 2.778 169 T HA 0.752 5.102 4.350 -0.000 0.000 0.293 169 T C -0.190 174.520 174.700 0.017 0.000 1.144 169 T CA -0.065 62.046 62.100 0.019 0.000 1.010 169 T CB 1.485 70.365 68.868 0.020 0.000 1.325 169 T HN 1.235 nan 8.240 nan 0.000 0.515 170 I N -0.424 120.158 120.570 0.021 0.000 2.957 170 I HA 0.785 4.955 4.170 -0.000 0.000 0.310 170 I C -2.822 173.306 176.117 0.018 0.000 1.063 170 I CA -3.155 58.156 61.300 0.019 0.000 1.033 170 I CB 1.971 39.983 38.000 0.021 0.000 1.230 170 I HN 0.343 nan 8.210 nan 0.000 0.447 171 P HA 0.149 nan 4.420 nan 0.000 0.264 171 P C 0.303 177.612 177.300 0.015 0.000 1.193 171 P CA 0.129 63.239 63.100 0.016 0.000 0.763 171 P CB 0.645 32.355 31.700 0.017 0.000 0.810 172 G N 1.856 110.664 108.800 0.013 0.000 3.651 172 G HA2 0.385 4.345 3.960 -0.000 0.000 0.279 172 G HA3 0.385 4.345 3.960 -0.000 0.000 0.279 172 G C 0.406 175.308 174.900 0.004 0.000 1.024 172 G CA 0.063 45.169 45.100 0.010 0.000 0.813 172 G HN 0.599 nan 8.290 nan 0.000 0.518 173 A N -0.298 122.525 122.820 0.005 0.000 2.992 173 A HA 0.592 4.912 4.320 -0.000 0.000 0.263 173 A C 1.290 178.873 177.584 -0.001 0.000 0.928 173 A CA 0.525 52.563 52.037 0.003 0.000 1.061 173 A CB -0.385 18.620 19.000 0.009 0.000 1.173 173 A HN 1.435 nan 8.150 nan 0.000 0.482 174 G N -0.997 107.799 108.800 -0.008 0.000 2.159 174 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.256 174 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.256 174 G C 1.296 176.184 174.900 -0.020 0.000 0.977 174 G CA 0.686 45.773 45.100 -0.021 0.000 0.652 174 G HN 1.544 nan 8.290 nan 0.000 0.531 175 G N 0.160 108.958 108.800 -0.003 0.000 2.432 175 G HA2 0.065 4.025 3.960 -0.000 0.000 0.219 175 G HA3 0.065 4.025 3.960 -0.000 0.000 0.219 175 G C 1.770 176.668 174.900 -0.003 0.000 1.135 175 G CA 2.266 47.368 45.100 0.004 0.000 0.767 175 G HN 1.503 nan 8.290 nan 0.000 0.550 176 T N -3.102 111.450 114.554 -0.004 0.000 3.081 176 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 176 T C 1.999 176.691 174.700 -0.013 0.000 1.100 176 T CA 0.643 62.741 62.100 -0.004 0.000 1.038 176 T CB 0.263 69.133 68.868 0.004 0.000 0.962 176 T HN 0.149 nan 8.240 nan 0.000 0.516 177 Q N 1.206 120.990 119.800 -0.026 0.000 2.388 177 Q HA 0.311 4.651 4.340 -0.000 0.000 0.204 177 Q C 2.510 178.462 176.000 -0.079 0.000 0.946 177 Q CA 0.665 56.443 55.803 -0.041 0.000 0.880 177 Q CB -0.108 28.605 28.738 -0.043 0.000 0.997 177 Q HN 0.488 nan 8.270 nan 0.000 0.552 178 R N 0.439 120.877 120.500 -0.104 0.000 2.090 178 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 178 R C 2.281 178.510 176.300 -0.118 0.000 1.110 178 R CA 0.590 56.593 56.100 -0.161 0.000 0.973 178 R CB -0.237 29.967 30.300 -0.159 0.000 0.869 178 R HN 0.074 nan 8.270 nan 0.000 0.440 179 L N 0.792 121.973 121.223 -0.071 0.000 2.027 179 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 179 L C 1.887 178.729 176.870 -0.046 0.000 1.074 179 L CA 1.991 56.798 54.840 -0.055 0.000 0.745 179 L CB -0.760 41.283 42.059 -0.026 0.000 0.898 179 L HN 0.044 nan 8.230 nan 0.000 0.433 180 T N -0.239 114.296 114.554 -0.033 0.000 2.684 180 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 180 T C 1.969 176.663 174.700 -0.010 0.000 1.036 180 T CA 1.778 63.868 62.100 -0.017 0.000 1.148 180 T CB -0.308 68.555 68.868 -0.008 0.000 0.863 180 T HN 0.346 nan 8.240 nan 0.000 0.436 181 R N 0.790 121.279 120.500 -0.018 0.000 2.152 181 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 181 R C 2.540 178.862 176.300 0.037 0.000 1.117 181 R CA 1.149 57.263 56.100 0.024 0.000 0.981 181 R CB -0.247 30.050 30.300 -0.005 0.000 0.870 181 R HN 0.390 nan 8.270 nan 0.000 0.451 182 A N -0.277 122.532 122.820 -0.019 0.000 2.014 182 A HA 0.068 4.388 4.320 -0.000 0.000 0.210 182 A C 1.908 179.476 177.584 -0.027 0.000 1.188 182 A CA 0.355 52.381 52.037 -0.020 0.000 0.731 182 A CB 0.434 19.392 19.000 -0.070 0.000 0.858 182 A HN 0.110 nan 8.150 nan 0.000 0.464 183 V N -0.989 118.904 119.914 -0.035 0.000 3.661 183 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 183 V C 1.037 177.120 176.094 -0.018 0.000 1.315 183 V CA 1.019 63.298 62.300 -0.036 0.000 1.072 183 V CB -0.249 31.545 31.823 -0.048 0.000 0.830 183 V HN 1.133 nan 8.190 nan 0.000 0.443 184 G N 0.410 109.205 108.800 -0.008 0.000 2.690 184 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 184 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 184 G C 0.297 175.195 174.900 -0.002 0.000 1.277 184 G CA 0.190 45.288 45.100 -0.002 0.000 0.799 184 G HN 0.189 nan 8.290 nan 0.000 0.613 185 K N 0.078 120.479 120.400 0.001 0.000 2.026 185 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 185 K C 2.809 179.410 176.600 0.001 0.000 1.048 185 K CA 2.240 58.528 56.287 0.002 0.000 0.929 185 K CB -0.354 32.149 32.500 0.004 0.000 0.713 185 K HN 0.546 nan 8.250 nan 0.000 0.439 186 S N 0.670 116.370 115.700 0.000 0.000 2.351 186 S HA -0.175 4.295 4.470 -0.000 0.000 0.220 186 S C 1.889 176.489 174.600 0.001 0.000 1.035 186 S CA 1.492 59.692 58.200 0.000 0.000 1.031 186 S CB -0.363 62.836 63.200 -0.001 0.000 0.928 186 S HN 0.360 nan 8.310 nan 0.000 0.433 187 L N 1.602 122.824 121.223 -0.002 0.000 2.093 187 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 187 L C 2.456 179.327 176.870 0.001 0.000 1.085 187 L CA 1.986 56.825 54.840 -0.001 0.000 0.755 187 L CB -1.175 40.880 42.059 -0.007 0.000 0.904 187 L HN 0.342 nan 8.230 nan 0.000 0.435 188 A N -0.864 121.955 122.820 -0.002 0.000 1.902 188 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 188 A C 2.229 179.816 177.584 0.005 0.000 1.181 188 A CA 2.079 54.116 52.037 -0.000 0.000 0.623 188 A CB -0.514 18.484 19.000 -0.004 0.000 0.818 188 A HN 0.450 nan 8.150 nan 0.000 0.443 189 M N -0.878 118.724 119.600 0.005 0.000 2.117 189 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 189 M C 2.060 178.365 176.300 0.008 0.000 1.065 189 M CA 1.570 56.874 55.300 0.006 0.000 1.114 189 M CB -1.184 31.419 32.600 0.005 0.000 1.361 189 M HN 0.610 nan 8.290 nan 0.000 0.408 190 E N 0.119 120.324 120.200 0.008 0.000 2.051 190 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 190 E C 2.052 178.661 176.600 0.015 0.000 0.991 190 E CA 1.289 57.696 56.400 0.011 0.000 0.799 190 E CB 0.054 29.760 29.700 0.010 0.000 0.748 190 E HN 0.441 nan 8.360 nan 0.000 0.449 191 M N -0.233 119.378 119.600 0.018 0.000 2.099 191 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 191 M C 2.335 178.649 176.300 0.024 0.000 1.067 191 M CA 1.010 56.325 55.300 0.026 0.000 1.124 191 M CB -0.003 32.616 32.600 0.031 0.000 1.353 191 M HN 0.040 nan 8.290 nan 0.000 0.410 192 V N 0.653 120.578 119.914 0.019 0.000 2.427 192 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 192 V C 2.126 178.229 176.094 0.015 0.000 1.051 192 V CA 1.400 63.711 62.300 0.017 0.000 1.048 192 V CB -0.532 31.299 31.823 0.014 0.000 0.666 192 V HN 0.467 nan 8.190 nan 0.000 0.456 193 L N 0.227 121.458 121.223 0.013 0.000 2.341 193 L HA -0.018 4.322 4.340 -0.000 0.000 0.214 193 L C 2.381 179.257 176.870 0.011 0.000 1.115 193 L CA 1.600 56.447 54.840 0.011 0.000 0.820 193 L CB -0.563 41.501 42.059 0.009 0.000 0.944 193 L HN 0.569 nan 8.230 nan 0.000 0.452 194 T N -5.343 109.219 114.554 0.013 0.000 2.969 194 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 194 T C 1.488 176.197 174.700 0.014 0.000 1.021 194 T CA 0.573 62.680 62.100 0.013 0.000 1.003 194 T CB 0.881 69.757 68.868 0.014 0.000 1.040 194 T HN 0.309 nan 8.240 nan 0.000 0.492 195 G N 1.609 110.420 108.800 0.018 0.000 2.159 195 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.256 195 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.256 195 G C -0.361 174.554 174.900 0.026 0.000 0.977 195 G CA 0.039 45.151 45.100 0.020 0.000 0.652 195 G HN 0.603 nan 8.290 nan 0.000 0.531 196 D N 0.368 120.786 120.400 0.029 0.000 2.399 196 D HA 0.422 5.062 4.640 -0.000 0.000 0.241 196 D C 1.218 177.550 176.300 0.053 0.000 1.133 196 D CA 0.216 54.237 54.000 0.036 0.000 0.890 196 D CB 0.464 41.283 40.800 0.032 0.000 1.201 196 D HN 0.432 nan 8.370 nan 0.000 0.432 197 R N 0.853 121.392 120.500 0.065 0.000 2.573 197 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 197 R C 0.046 176.401 176.300 0.093 0.000 1.009 197 R CA -0.818 55.338 56.100 0.093 0.000 1.059 197 R CB 1.194 31.560 30.300 0.110 0.000 1.112 197 R HN 0.481 nan 8.270 nan 0.000 0.517 198 I N -2.055 118.590 120.570 0.126 0.000 2.646 198 I HA 0.470 4.640 4.170 -0.000 0.000 0.299 198 I C 0.230 176.437 176.117 0.151 0.000 1.036 198 I CA -0.942 60.425 61.300 0.112 0.000 1.074 198 I CB 2.228 40.282 38.000 0.090 0.000 1.258 198 I HN 0.612 nan 8.210 nan 0.000 0.430 199 S N 3.820 119.581 115.700 0.102 0.000 2.617 199 S HA 0.487 4.957 4.470 -0.000 0.000 0.259 199 S C 1.266 175.954 174.600 0.145 0.000 1.301 199 S CA -0.045 58.214 58.200 0.099 0.000 0.984 199 S CB 1.425 64.653 63.200 0.047 0.000 0.954 199 S HN 0.998 nan 8.310 nan 0.000 0.572 200 A N 0.580 123.478 122.820 0.130 0.000 1.902 200 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 200 A C 2.239 179.847 177.584 0.041 0.000 1.181 200 A CA 1.681 53.808 52.037 0.150 0.000 0.623 200 A CB -1.241 17.818 19.000 0.099 0.000 0.818 200 A HN 0.814 nan 8.150 nan 0.000 0.443 201 Q N 0.422 120.230 119.800 0.013 0.000 2.124 201 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 201 Q C 1.547 177.532 176.000 -0.025 0.000 0.977 201 Q CA 1.734 57.525 55.803 -0.020 0.000 0.850 201 Q CB -0.338 28.389 28.738 -0.018 0.000 0.901 201 Q HN 0.635 nan 8.270 nan 0.000 0.429 202 D N -0.013 120.383 120.400 -0.006 0.000 2.097 202 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 202 D C 1.760 178.030 176.300 -0.050 0.000 0.984 202 D CA 1.472 55.463 54.000 -0.015 0.000 0.826 202 D CB -0.312 40.494 40.800 0.009 0.000 0.973 202 D HN 0.272 nan 8.370 nan 0.000 0.460 203 A N 1.005 123.783 122.820 -0.070 0.000 1.908 203 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 203 A C 2.096 179.572 177.584 -0.179 0.000 1.181 203 A CA 1.801 53.719 52.037 -0.200 0.000 0.627 203 A CB -0.463 18.291 19.000 -0.409 0.000 0.818 203 A HN 0.151 nan 8.150 nan 0.000 0.445 204 K N -1.124 119.202 120.400 -0.124 0.000 2.025 204 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 204 K C 2.339 178.887 176.600 -0.087 0.000 1.049 204 K CA 1.625 57.847 56.287 -0.109 0.000 0.933 204 K CB -0.167 32.271 32.500 -0.103 0.000 0.714 204 K HN 0.416 nan 8.250 nan 0.000 0.438 205 Q N 0.235 119.992 119.800 -0.071 0.000 2.135 205 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 205 Q C 1.606 177.574 176.000 -0.053 0.000 0.981 205 Q CA 1.983 57.753 55.803 -0.055 0.000 0.856 205 Q CB -0.190 28.523 28.738 -0.043 0.000 0.902 205 Q HN 0.426 nan 8.270 nan 0.000 0.425 206 A N -1.477 121.305 122.820 -0.064 0.000 2.119 206 A HA 0.311 4.631 4.320 -0.000 0.000 0.216 206 A C 1.573 179.118 177.584 -0.064 0.000 1.152 206 A CA 1.036 53.038 52.037 -0.060 0.000 0.708 206 A CB -0.422 18.537 19.000 -0.068 0.000 0.805 206 A HN 0.620 nan 8.150 nan 0.000 0.460 207 G N -1.870 106.884 108.800 -0.078 0.000 2.159 207 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.227 207 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.227 207 G C 0.725 175.569 174.900 -0.093 0.000 0.986 207 G CA 0.513 45.573 45.100 -0.066 0.000 0.651 207 G HN 0.747 nan 8.290 nan 0.000 0.523 208 L N 0.692 121.821 121.223 -0.158 0.000 2.109 208 L HA 0.468 4.808 4.340 -0.000 0.000 0.207 208 L C 1.531 178.255 176.870 -0.243 0.000 1.086 208 L CA 2.294 56.993 54.840 -0.236 0.000 0.760 208 L CB 0.067 41.895 42.059 -0.385 0.000 0.910 208 L HN 0.954 nan 8.230 nan 0.000 0.437 209 V N -3.721 116.059 119.914 -0.224 0.000 2.914 209 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 209 V C 0.618 176.678 176.094 -0.057 0.000 1.084 209 V CA 0.121 62.344 62.300 -0.127 0.000 0.963 209 V CB 1.545 33.284 31.823 -0.141 0.000 1.025 209 V HN 0.178 nan 8.190 nan 0.000 0.432 210 S N 1.072 116.789 115.700 0.028 0.000 2.511 210 S HA 0.421 4.891 4.470 -0.000 0.000 0.214 210 S C 0.387 174.935 174.600 -0.087 0.000 0.997 210 S CA -0.295 57.913 58.200 0.012 0.000 0.908 210 S CB -0.149 63.107 63.200 0.092 0.000 0.803 210 S HN 0.775 nan 8.310 nan 0.000 0.504 211 K N 0.801 121.098 120.400 -0.171 0.000 2.532 211 K HA 0.558 4.878 4.320 -0.000 0.000 0.265 211 K C -1.603 174.684 176.600 -0.522 0.000 0.948 211 K CA -0.368 55.602 56.287 -0.528 0.000 0.842 211 K CB 2.276 34.165 32.500 -1.018 0.000 1.392 211 K HN 0.095 nan 8.250 nan 0.000 0.436 212 I N 2.190 122.324 120.570 -0.725 0.000 2.466 212 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 212 I C -1.093 174.600 176.117 -0.706 0.000 1.026 212 I CA -0.726 60.292 61.300 -0.469 0.000 1.078 212 I CB 1.060 38.909 38.000 -0.252 0.000 1.249 212 I HN 0.370 nan 8.210 nan 0.000 0.429 213 F N 5.642 125.552 119.950 -0.066 0.000 2.603 213 F HA 0.575 5.102 4.527 -0.000 0.000 0.317 213 F C -2.362 173.426 175.800 -0.020 0.000 1.066 213 F CA -2.576 55.392 58.000 -0.052 0.000 0.941 213 F CB 1.300 40.269 39.000 -0.051 0.000 1.291 213 F HN 0.163 nan 8.300 nan 0.000 0.472 214 P HA 0.042 nan 4.420 nan 0.000 0.267 214 P C 0.893 178.254 177.300 0.101 0.000 1.200 214 P CA 0.109 63.273 63.100 0.107 0.000 0.772 214 P CB 0.603 32.354 31.700 0.085 0.000 0.855 215 V N 2.765 122.716 119.914 0.063 0.000 2.278 215 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 215 V C 1.867 177.991 176.094 0.050 0.000 1.062 215 V CA 2.291 64.622 62.300 0.051 0.000 1.038 215 V CB -1.327 30.510 31.823 0.024 0.000 0.646 215 V HN 0.619 nan 8.190 nan 0.000 0.447 216 E N 0.797 121.021 120.200 0.040 0.000 2.204 216 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 216 E C 1.988 178.603 176.600 0.025 0.000 0.989 216 E CA 1.521 57.939 56.400 0.030 0.000 0.824 216 E CB -0.531 29.183 29.700 0.023 0.000 0.756 216 E HN 0.797 nan 8.360 nan 0.000 0.477 217 T N -1.928 112.643 114.554 0.029 0.000 3.054 217 T HA 0.199 4.549 4.350 -0.000 0.000 0.255 217 T C 1.501 176.181 174.700 -0.032 0.000 1.035 217 T CA -0.297 61.798 62.100 -0.008 0.000 0.941 217 T CB -0.083 68.770 68.868 -0.025 0.000 1.026 217 T HN 0.065 nan 8.240 nan 0.000 0.533 218 L N 2.226 123.476 121.223 0.046 0.000 1.978 218 L HA -0.080 4.260 4.340 -0.000 0.000 0.218 218 L C 2.431 179.332 176.870 0.051 0.000 1.075 218 L CA 1.920 56.816 54.840 0.093 0.000 0.767 218 L CB -0.919 41.236 42.059 0.161 0.000 0.890 218 L HN 0.192 nan 8.230 nan 0.000 0.434 219 V N 0.034 119.980 119.914 0.054 0.000 2.392 219 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 219 V C 2.602 178.696 176.094 0.000 0.000 1.059 219 V CA 2.055 64.382 62.300 0.045 0.000 1.051 219 V CB -0.927 30.924 31.823 0.047 0.000 0.658 219 V HN 0.683 nan 8.190 nan 0.000 0.455 220 E N 0.202 120.384 120.200 -0.030 0.000 2.051 220 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 220 E C 2.178 178.719 176.600 -0.098 0.000 0.991 220 E CA 1.475 57.842 56.400 -0.055 0.000 0.799 220 E CB -0.082 29.583 29.700 -0.058 0.000 0.748 220 E HN 0.621 nan 8.360 nan 0.000 0.449 221 E N 0.235 120.316 120.200 -0.198 0.000 2.110 221 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 221 E C 1.965 178.528 176.600 -0.062 0.000 0.988 221 E CA 1.011 57.206 56.400 -0.342 0.000 0.804 221 E CB -0.189 28.854 29.700 -1.095 0.000 0.745 221 E HN 0.395 nan 8.360 nan 0.000 0.458 222 A N 0.998 123.849 122.820 0.051 0.000 1.968 222 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 222 A C 2.243 179.801 177.584 -0.044 0.000 1.169 222 A CA 0.673 52.734 52.037 0.041 0.000 0.638 222 A CB -0.455 18.557 19.000 0.021 0.000 0.812 222 A HN 0.130 nan 8.150 nan 0.000 0.446 223 I N -0.671 119.879 120.570 -0.033 0.000 2.353 223 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 223 I C 2.722 178.817 176.117 -0.037 0.000 1.119 223 I CA 1.104 62.377 61.300 -0.044 0.000 1.417 223 I CB -0.239 37.739 38.000 -0.037 0.000 1.078 223 I HN 0.421 nan 8.210 nan 0.000 0.421 224 Q N -0.545 119.239 119.800 -0.028 0.000 2.124 224 Q HA -0.262 4.077 4.340 -0.000 0.000 0.202 224 Q C 2.519 178.524 176.000 0.009 0.000 0.977 224 Q CA 1.832 57.627 55.803 -0.014 0.000 0.850 224 Q CB -0.328 28.396 28.738 -0.024 0.000 0.901 224 Q HN 0.636 nan 8.270 nan 0.000 0.429 225 C N 0.146 119.465 119.300 0.031 0.000 2.446 225 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 225 C C 2.783 177.761 174.990 -0.021 0.000 1.275 225 C CA 0.986 60.027 59.018 0.039 0.000 1.727 225 C CB -0.919 26.852 27.740 0.051 0.000 2.010 225 C HN 0.572 nan 8.230 nan 0.000 0.486 226 A N -0.071 122.716 122.820 -0.056 0.000 1.969 226 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 226 A C 2.048 179.604 177.584 -0.045 0.000 1.169 226 A CA 1.727 53.724 52.037 -0.066 0.000 0.635 226 A CB -0.667 18.280 19.000 -0.088 0.000 0.810 226 A HN 0.780 nan 8.150 nan 0.000 0.445 227 E N -0.021 120.159 120.200 -0.033 0.000 2.038 227 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 227 E C 2.049 178.647 176.600 -0.003 0.000 1.000 227 E CA 1.613 58.002 56.400 -0.020 0.000 0.803 227 E CB -0.151 29.542 29.700 -0.012 0.000 0.750 227 E HN 0.603 nan 8.360 nan 0.000 0.448 228 K N 0.440 120.844 120.400 0.006 0.000 2.044 228 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 228 K C 2.133 178.740 176.600 0.012 0.000 1.049 228 K CA 1.330 57.630 56.287 0.020 0.000 0.927 228 K CB -0.187 32.332 32.500 0.031 0.000 0.713 228 K HN 0.153 nan 8.250 nan 0.000 0.443 229 I N 0.814 121.381 120.570 -0.005 0.000 2.286 229 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 229 I C 2.433 178.536 176.117 -0.024 0.000 1.115 229 I CA 0.983 62.272 61.300 -0.019 0.000 1.392 229 I CB -0.377 37.604 38.000 -0.031 0.000 1.065 229 I HN 0.172 nan 8.210 nan 0.000 0.418 230 A N 0.610 123.418 122.820 -0.020 0.000 2.015 230 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 230 A C 2.014 179.603 177.584 0.007 0.000 1.163 230 A CA 1.501 53.528 52.037 -0.017 0.000 0.646 230 A CB -0.547 18.438 19.000 -0.025 0.000 0.806 230 A HN 0.394 nan 8.150 nan 0.000 0.448 231 N N 0.634 119.350 118.700 0.026 0.000 2.396 231 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 231 N C 0.043 175.618 175.510 0.108 0.000 1.028 231 N CA 0.347 53.440 53.050 0.072 0.000 0.893 231 N CB -0.234 38.301 38.487 0.080 0.000 0.967 231 N HN 0.467 nan 8.380 nan 0.000 0.440 232 N N -0.011 118.697 118.700 0.013 0.000 2.379 232 N HA -0.024 4.716 4.740 -0.000 0.000 0.260 232 N C -0.073 175.302 175.510 -0.226 0.000 1.254 232 N CA -0.089 52.876 53.050 -0.141 0.000 0.958 232 N CB 0.466 38.853 38.487 -0.167 0.000 1.208 232 N HN -0.111 nan 8.380 nan 0.000 0.532 233 S N 0.035 115.416 115.700 -0.532 0.000 2.525 233 S HA 0.014 4.484 4.470 -0.000 0.000 0.285 233 S C 1.214 175.712 174.600 -0.170 0.000 1.283 233 S CA -0.175 57.830 58.200 -0.325 0.000 1.072 233 S CB 0.163 63.095 63.200 -0.445 0.000 0.867 233 S HN 0.346 nan 8.310 nan 0.000 0.492 234 K N 3.867 124.222 120.400 -0.076 0.000 2.032 234 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 234 K C 1.858 178.429 176.600 -0.049 0.000 1.048 234 K CA 1.827 58.087 56.287 -0.046 0.000 0.927 234 K CB -0.271 32.224 32.500 -0.009 0.000 0.712 234 K HN 0.815 nan 8.250 nan 0.000 0.441 235 I N 0.966 121.509 120.570 -0.046 0.000 2.226 235 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 235 I C 1.701 177.779 176.117 -0.066 0.000 1.100 235 I CA 1.179 62.453 61.300 -0.043 0.000 1.374 235 I CB 0.086 38.063 38.000 -0.038 0.000 1.057 235 I HN 0.090 nan 8.210 nan 0.000 0.413 236 I N 0.110 120.616 120.570 -0.107 0.000 2.353 236 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 236 I C 2.616 178.677 176.117 -0.093 0.000 1.119 236 I CA 1.084 62.314 61.300 -0.117 0.000 1.417 236 I CB -1.286 36.600 38.000 -0.191 0.000 1.078 236 I HN 0.133 nan 8.210 nan 0.000 0.421 237 V N 1.521 121.375 119.914 -0.100 0.000 2.407 237 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 237 V C 2.829 178.897 176.094 -0.044 0.000 1.055 237 V CA 1.731 63.987 62.300 -0.072 0.000 1.049 237 V CB -0.940 30.841 31.823 -0.071 0.000 0.662 237 V HN 0.440 nan 8.190 nan 0.000 0.455 238 A N -0.730 122.068 122.820 -0.038 0.000 1.933 238 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 238 A C 2.218 179.791 177.584 -0.017 0.000 1.175 238 A CA 2.125 54.148 52.037 -0.022 0.000 0.628 238 A CB -0.435 18.555 19.000 -0.017 0.000 0.814 238 A HN 0.504 nan 8.150 nan 0.000 0.444 239 M N -0.668 118.919 119.600 -0.022 0.000 2.132 239 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 239 M C 2.546 178.842 176.300 -0.006 0.000 1.065 239 M CA 1.346 56.640 55.300 -0.011 0.000 1.122 239 M CB -0.373 32.220 32.600 -0.012 0.000 1.365 239 M HN 0.467 nan 8.290 nan 0.000 0.411 240 A N 0.718 123.530 122.820 -0.013 0.000 1.877 240 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 240 A C 2.113 179.694 177.584 -0.006 0.000 1.186 240 A CA 2.119 54.151 52.037 -0.009 0.000 0.620 240 A CB -0.689 18.301 19.000 -0.018 0.000 0.822 240 A HN 0.482 nan 8.150 nan 0.000 0.443 241 K N -0.196 120.200 120.400 -0.006 0.000 2.097 241 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 241 K C 1.956 178.563 176.600 0.012 0.000 1.049 241 K CA 1.755 58.044 56.287 0.004 0.000 0.933 241 K CB -0.199 32.300 32.500 -0.001 0.000 0.717 241 K HN 0.578 nan 8.250 nan 0.000 0.442 242 E N -0.148 120.056 120.200 0.006 0.000 2.106 242 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 242 E C 1.892 178.497 176.600 0.007 0.000 0.984 242 E CA 1.019 57.424 56.400 0.009 0.000 0.806 242 E CB 0.019 29.721 29.700 0.004 0.000 0.750 242 E HN 0.304 nan 8.360 nan 0.000 0.458 243 S N -0.504 115.195 115.700 -0.002 0.000 2.355 243 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 243 S C 1.995 176.578 174.600 -0.029 0.000 1.031 243 S CA 1.008 59.198 58.200 -0.016 0.000 0.993 243 S CB -0.070 63.121 63.200 -0.016 0.000 0.859 243 S HN 0.132 nan 8.310 nan 0.000 0.453 244 V N 2.898 122.802 119.914 -0.017 0.000 2.343 244 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 244 V C 2.304 178.401 176.094 0.005 0.000 1.051 244 V CA 1.800 64.086 62.300 -0.024 0.000 1.036 244 V CB -0.842 30.989 31.823 0.012 0.000 0.654 244 V HN 0.468 nan 8.190 nan 0.000 0.451 245 N N 0.539 119.285 118.700 0.076 0.000 2.223 245 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 245 N C 1.813 177.408 175.510 0.141 0.000 1.016 245 N CA 1.536 54.695 53.050 0.181 0.000 0.863 245 N CB -0.422 38.136 38.487 0.120 0.000 0.983 245 N HN 0.506 nan 8.380 nan 0.000 0.429 246 A N 0.696 123.532 122.820 0.028 0.000 2.125 246 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 246 A C 2.209 179.744 177.584 -0.082 0.000 1.156 246 A CA 1.421 53.455 52.037 -0.005 0.000 0.671 246 A CB -0.518 18.467 19.000 -0.024 0.000 0.794 246 A HN 0.287 nan 8.150 nan 0.000 0.459 247 A N -1.366 121.320 122.820 -0.224 0.000 2.125 247 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 247 A C 1.327 178.590 177.584 -0.535 0.000 1.156 247 A CA 1.097 52.870 52.037 -0.440 0.000 0.671 247 A CB -0.616 17.989 19.000 -0.658 0.000 0.794 247 A HN 0.511 nan 8.150 nan 0.000 0.459 248 F N -0.764 119.177 119.950 -0.015 0.000 2.653 248 F HA 0.240 4.767 4.527 -0.000 0.000 0.304 248 F C 1.301 177.094 175.800 -0.011 0.000 1.092 248 F CA 0.012 58.004 58.000 -0.013 0.000 1.279 248 F CB 0.589 39.581 39.000 -0.013 0.000 1.044 248 F HN 0.147 nan 8.300 nan 0.000 0.564 249 E N 0.647 120.909 120.200 0.103 0.000 2.601 249 E HA 0.253 4.603 4.350 -0.000 0.000 0.219 249 E C 0.400 177.016 176.600 0.027 0.000 0.964 249 E CA 0.413 56.854 56.400 0.069 0.000 1.050 249 E CB 0.676 30.414 29.700 0.063 0.000 1.068 249 E HN 0.410 nan 8.360 nan 0.000 0.496 250 M N -1.145 118.456 119.600 0.002 0.000 2.880 250 M HA 0.397 4.877 4.480 -0.000 0.000 0.269 250 M C -0.222 176.062 176.300 -0.026 0.000 1.248 250 M CA -1.016 54.278 55.300 -0.010 0.000 0.821 250 M CB 1.344 33.934 32.600 -0.016 0.000 1.650 250 M HN -0.178 nan 8.290 nan 0.000 0.479 251 T N -0.613 113.927 114.554 -0.023 0.000 2.802 251 T HA 0.212 4.562 4.350 -0.000 0.000 0.305 251 T C 0.864 175.536 174.700 -0.046 0.000 1.053 251 T CA -0.527 61.555 62.100 -0.030 0.000 1.058 251 T CB 0.919 69.774 68.868 -0.022 0.000 0.988 251 T HN 0.691 nan 8.240 nan 0.000 0.539 252 L N 1.676 122.869 121.223 -0.051 0.000 2.042 252 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 252 L C 2.598 179.434 176.870 -0.056 0.000 1.076 252 L CA 2.176 56.978 54.840 -0.063 0.000 0.749 252 L CB -1.693 40.330 42.059 -0.059 0.000 0.893 252 L HN 0.978 nan 8.230 nan 0.000 0.432 253 T N -0.423 114.104 114.554 -0.044 0.000 2.684 253 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 253 T C 1.722 176.398 174.700 -0.041 0.000 1.036 253 T CA 1.658 63.734 62.100 -0.040 0.000 1.148 253 T CB -0.176 68.674 68.868 -0.029 0.000 0.863 253 T HN 0.349 nan 8.240 nan 0.000 0.436 254 E N 0.557 120.735 120.200 -0.036 0.000 2.152 254 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 254 E C 2.510 179.083 176.600 -0.044 0.000 0.983 254 E CA 0.822 57.202 56.400 -0.034 0.000 0.818 254 E CB -0.812 28.874 29.700 -0.024 0.000 0.758 254 E HN 0.561 nan 8.360 nan 0.000 0.467 255 G N 1.672 110.441 108.800 -0.053 0.000 2.418 255 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 255 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 255 G C 1.563 176.419 174.900 -0.072 0.000 1.158 255 G CA 0.564 45.625 45.100 -0.065 0.000 0.771 255 G HN 0.196 nan 8.290 nan 0.000 0.545 256 N N 0.496 119.151 118.700 -0.075 0.000 2.188 256 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 256 N C 2.113 177.569 175.510 -0.091 0.000 1.018 256 N CA 0.857 53.856 53.050 -0.086 0.000 0.858 256 N CB -0.193 38.245 38.487 -0.081 0.000 0.989 256 N HN 0.306 nan 8.380 nan 0.000 0.426 257 K N 0.432 120.788 120.400 -0.073 0.000 2.057 257 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 257 K C 1.917 178.469 176.600 -0.081 0.000 1.050 257 K CA 0.536 56.779 56.287 -0.073 0.000 0.935 257 K CB -0.228 32.245 32.500 -0.046 0.000 0.715 257 K HN 0.031 nan 8.250 nan 0.000 0.439 258 L N 1.538 122.724 121.223 -0.061 0.000 2.017 258 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 258 L C 2.167 179.001 176.870 -0.059 0.000 1.073 258 L CA 1.827 56.637 54.840 -0.050 0.000 0.745 258 L CB -0.379 41.659 42.059 -0.035 0.000 0.894 258 L HN 0.220 nan 8.230 nan 0.000 0.432 259 E N -0.475 119.684 120.200 -0.067 0.000 2.118 259 E HA -0.327 4.023 4.350 -0.000 0.000 0.195 259 E C 2.131 178.689 176.600 -0.070 0.000 0.992 259 E CA 1.398 57.762 56.400 -0.060 0.000 0.804 259 E CB 0.005 29.657 29.700 -0.080 0.000 0.741 259 E HN 0.354 nan 8.360 nan 0.000 0.458 260 K N 0.983 121.291 120.400 -0.154 0.000 2.026 260 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 260 K C 2.007 178.339 176.600 -0.447 0.000 1.048 260 K CA 1.473 57.574 56.287 -0.309 0.000 0.929 260 K CB 0.026 32.311 32.500 -0.359 0.000 0.713 260 K HN -0.037 nan 8.250 nan 0.000 0.439 261 K N 0.418 120.657 120.400 -0.268 0.000 2.063 261 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 261 K C 2.175 178.764 176.600 -0.019 0.000 1.048 261 K CA 1.298 57.503 56.287 -0.136 0.000 0.928 261 K CB -0.425 32.052 32.500 -0.039 0.000 0.713 261 K HN 0.241 nan 8.250 nan 0.000 0.442 262 L N -0.157 121.066 121.223 0.001 0.000 2.093 262 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 262 L C 2.450 179.388 176.870 0.113 0.000 1.085 262 L CA 0.740 55.609 54.840 0.048 0.000 0.755 262 L CB -0.386 41.694 42.059 0.035 0.000 0.904 262 L HN 0.011 nan 8.230 nan 0.000 0.435 263 F N -0.116 119.818 119.950 -0.026 0.000 2.134 263 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 263 F C 2.354 178.351 175.800 0.328 0.000 1.097 263 F CA 1.499 59.548 58.000 0.082 0.000 1.264 263 F CB -0.343 38.660 39.000 0.004 0.000 1.001 263 F HN -0.011 nan 8.300 nan 0.000 0.479 264 Y N 0.278 120.610 120.300 0.052 0.000 2.242 264 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 264 Y C 2.941 178.866 175.900 0.041 0.000 1.137 264 Y CA 0.949 59.026 58.100 -0.038 0.000 1.181 264 Y CB -1.543 36.915 38.460 -0.003 0.000 0.989 264 Y HN 0.070 nan 8.280 nan 0.000 0.527 265 S N -0.443 115.374 115.700 0.195 0.000 2.383 265 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 265 S C 2.229 176.859 174.600 0.049 0.000 1.030 265 S CA 1.898 60.159 58.200 0.101 0.000 1.002 265 S CB -0.663 62.573 63.200 0.060 0.000 0.829 265 S HN 0.745 nan 8.310 nan 0.000 0.467 266 T N -0.470 114.086 114.554 0.003 0.000 2.897 266 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 266 T C 1.317 175.890 174.700 -0.212 0.000 1.084 266 T CA 1.042 63.066 62.100 -0.126 0.000 1.123 266 T CB -0.697 68.046 68.868 -0.208 0.000 0.865 266 T HN 0.328 nan 8.240 nan 0.000 0.496 267 F N 1.611 121.470 119.950 -0.153 0.000 2.699 267 F HA 0.442 4.969 4.527 -0.000 0.000 0.298 267 F C 2.473 178.220 175.800 -0.087 0.000 1.154 267 F CA 0.213 58.134 58.000 -0.131 0.000 1.457 267 F CB -0.260 38.640 39.000 -0.167 0.000 1.106 267 F HN 0.306 nan 8.300 nan 0.000 0.585 268 A N -0.598 122.249 122.820 0.045 0.000 2.275 268 A HA 0.156 4.476 4.320 -0.000 0.000 0.212 268 A C 1.042 178.589 177.584 -0.062 0.000 1.201 268 A CA 0.539 52.577 52.037 0.002 0.000 0.843 268 A CB -0.920 18.081 19.000 0.002 0.000 0.873 268 A HN 0.209 nan 8.150 nan 0.000 0.492 269 T N -4.151 110.350 114.554 -0.088 0.000 2.940 269 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 269 T C 0.024 174.679 174.700 -0.075 0.000 1.033 269 T CA -0.450 61.578 62.100 -0.121 0.000 1.033 269 T CB 1.471 70.266 68.868 -0.122 0.000 1.079 269 T HN 0.057 nan 8.240 nan 0.000 0.496 270 D N 0.715 121.092 120.400 -0.038 0.000 2.183 270 D HA -0.053 4.587 4.640 -0.000 0.000 0.203 270 D C 1.291 177.633 176.300 0.071 0.000 0.969 270 D CA 0.876 54.900 54.000 0.039 0.000 0.842 270 D CB -0.028 40.844 40.800 0.121 0.000 0.957 270 D HN 0.592 nan 8.370 nan 0.000 0.484 271 D N 0.478 120.935 120.400 0.096 0.000 2.178 271 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 271 D C 2.017 178.424 176.300 0.179 0.000 0.980 271 D CA 0.469 54.608 54.000 0.232 0.000 0.842 271 D CB 0.003 40.896 40.800 0.155 0.000 0.948 271 D HN 0.117 nan 8.370 nan 0.000 0.472 272 R N 1.019 121.506 120.500 -0.022 0.000 2.073 272 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 272 R C 2.092 178.326 176.300 -0.110 0.000 1.120 272 R CA 0.915 56.929 56.100 -0.144 0.000 0.967 272 R CB -0.065 30.004 30.300 -0.385 0.000 0.862 272 R HN 0.018 nan 8.270 nan 0.000 0.436 273 R N 1.173 121.628 120.500 -0.074 0.000 2.073 273 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 273 R C 2.122 178.433 176.300 0.019 0.000 1.134 273 R CA 2.190 58.274 56.100 -0.027 0.000 0.952 273 R CB -0.519 29.780 30.300 -0.001 0.000 0.850 273 R HN 0.254 nan 8.270 nan 0.000 0.433 274 E N -0.447 119.780 120.200 0.045 0.000 2.051 274 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 274 E C 1.877 178.489 176.600 0.020 0.000 0.991 274 E CA 1.992 58.404 56.400 0.020 0.000 0.799 274 E CB -0.921 28.779 29.700 -0.000 0.000 0.748 274 E HN 0.433 nan 8.360 nan 0.000 0.449 275 G N 0.241 109.136 108.800 0.159 0.000 2.418 275 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 275 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 275 G C 1.688 176.677 174.900 0.148 0.000 1.158 275 G CA 1.121 46.355 45.100 0.223 0.000 0.771 275 G HN 0.281 nan 8.290 nan 0.000 0.545 276 M N 0.643 120.303 119.600 0.100 0.000 2.236 276 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 276 M C 2.867 179.263 176.300 0.159 0.000 1.070 276 M CA 0.932 56.305 55.300 0.121 0.000 1.137 276 M CB 0.025 32.660 32.600 0.059 0.000 1.378 276 M HN 0.185 nan 8.290 nan 0.000 0.426 277 S N 0.805 116.561 115.700 0.093 0.000 2.368 277 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 277 S C 2.091 176.722 174.600 0.053 0.000 1.029 277 S CA 1.244 59.486 58.200 0.068 0.000 0.988 277 S CB -0.347 62.873 63.200 0.033 0.000 0.838 277 S HN 0.546 nan 8.310 nan 0.000 0.462 278 A N 1.089 123.931 122.820 0.037 0.000 1.940 278 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 278 A C 1.885 179.492 177.584 0.037 0.000 1.176 278 A CA 1.523 53.562 52.037 0.002 0.000 0.631 278 A CB -0.839 18.133 19.000 -0.046 0.000 0.814 278 A HN 0.506 nan 8.150 nan 0.000 0.446 279 F N 0.741 120.689 119.950 -0.002 0.000 2.051 279 F HA -0.147 4.380 4.527 -0.000 0.000 0.296 279 F C 2.243 178.050 175.800 0.012 0.000 1.122 279 F CA 2.099 60.107 58.000 0.013 0.000 1.201 279 F CB -0.498 38.521 39.000 0.031 0.000 0.978 279 F HN 0.014 nan 8.300 nan 0.000 0.472 280 V N 0.603 120.540 119.914 0.039 0.000 2.392 280 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 280 V C 1.690 177.700 176.094 -0.140 0.000 1.059 280 V CA 2.291 64.553 62.300 -0.063 0.000 1.051 280 V CB -0.796 31.080 31.823 0.087 0.000 0.658 280 V HN 0.382 nan 8.190 nan 0.000 0.455 281 E N 0.042 120.188 120.200 -0.091 0.000 2.403 281 E HA 0.064 4.414 4.350 -0.000 0.000 0.187 281 E C -0.002 176.531 176.600 -0.112 0.000 1.073 281 E CA -0.253 56.097 56.400 -0.083 0.000 0.888 281 E CB -0.006 29.667 29.700 -0.044 0.000 1.035 281 E HN 0.523 nan 8.360 nan 0.000 0.471 282 K N 0.991 121.281 120.400 -0.184 0.000 3.156 282 K HA -0.260 4.060 4.320 -0.000 0.000 0.266 282 K C -0.289 176.252 176.600 -0.099 0.000 0.966 282 K CA 0.829 57.014 56.287 -0.170 0.000 0.719 282 K CB -1.939 30.472 32.500 -0.148 0.000 1.333 282 K HN 0.381 nan 8.250 nan 0.000 0.468 283 R N -1.067 119.386 120.500 -0.079 0.000 2.836 283 R HA 0.481 4.821 4.340 -0.000 0.000 0.269 283 R C -0.771 175.495 176.300 -0.056 0.000 1.010 283 R CA -1.348 54.716 56.100 -0.060 0.000 0.930 283 R CB 1.327 31.593 30.300 -0.058 0.000 1.218 283 R HN -0.008 nan 8.270 nan 0.000 0.473 284 K N 0.781 121.146 120.400 -0.059 0.000 2.401 284 K HA 0.272 4.592 4.320 -0.000 0.000 0.278 284 K C -0.461 176.056 176.600 -0.139 0.000 1.018 284 K CA 0.016 56.258 56.287 -0.074 0.000 0.981 284 K CB 0.979 33.443 32.500 -0.061 0.000 0.933 284 K HN 0.676 nan 8.250 nan 0.000 0.477 285 A N 3.812 126.497 122.820 -0.225 0.000 2.327 285 A HA 0.151 4.471 4.320 -0.000 0.000 0.283 285 A C -0.296 176.939 177.584 -0.581 0.000 1.127 285 A CA -0.497 51.261 52.037 -0.465 0.000 0.810 285 A CB 0.285 18.849 19.000 -0.727 0.000 1.066 285 A HN 0.915 nan 8.150 nan 0.000 0.492 286 N N 2.550 120.941 118.700 -0.514 0.000 2.564 286 N HA 0.388 5.128 4.740 -0.000 0.000 0.248 286 N C -1.608 173.726 175.510 -0.292 0.000 0.986 286 N CA -0.254 52.602 53.050 -0.323 0.000 0.921 286 N CB 0.319 38.717 38.487 -0.148 0.000 1.136 286 N HN 0.378 nan 8.380 nan 0.000 0.509 287 F N 2.175 122.132 119.950 0.011 0.000 2.375 287 F HA 0.351 4.878 4.527 -0.000 0.000 0.333 287 F C 1.575 177.386 175.800 0.019 0.000 1.104 287 F CA -0.494 57.514 58.000 0.014 0.000 1.149 287 F CB 1.221 40.226 39.000 0.010 0.000 1.190 287 F HN 0.297 nan 8.300 nan 0.000 0.533 288 K N 0.600 121.145 120.400 0.242 0.000 2.413 288 K HA 0.110 4.430 4.320 -0.000 0.000 0.204 288 K C -0.714 175.974 176.600 0.146 0.000 1.041 288 K CA -0.028 56.348 56.287 0.148 0.000 1.082 288 K CB 0.223 32.792 32.500 0.115 0.000 0.871 288 K HN 0.583 nan 8.250 nan 0.000 0.535 289 D N 1.808 122.296 120.400 0.147 0.000 2.723 289 D HA -0.209 4.431 4.640 -0.000 0.000 0.236 289 D C -0.250 176.146 176.300 0.160 0.000 1.138 289 D CA 1.255 55.314 54.000 0.097 0.000 0.676 289 D CB -1.266 39.577 40.800 0.073 0.000 1.069 289 D HN 0.529 nan 8.370 nan 0.000 0.430 290 H N 0.000 119.088 119.070 0.030 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.061 56.048 0.022 0.000 1.023 290 H CB 0.000 29.779 29.762 0.028 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496