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 1oy1_1_D DATA FIRST_RESID 3 DATA SEQUENCE TXKKIGVILS GCGVYDGSEI HEAVLTLLAI SRSGAQAVCF APDKQQVDVI DATA SEQUENCE NHLTGEAXTE TRNVLIEAAR ITRGEIRPLA QADAAELDAL IVPGGFGAAK DATA SEQUENCE NLSNFASLGS ECTVDRELKA LAQAXHQAGK PLGFXCIAPA XLPKIFDFPL DATA SEQUENCE RLTIGTDIDT AEVLEEXGAE HVPCPVDDIV VDEDNKIVTT PAYXLAQNIA DATA SEQUENCE EAASGIDKLV SRVLVLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.009 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.874 68.868 0.009 0.000 0.612 6 K N 3.151 123.571 120.400 0.033 0.000 2.285 6 K HA 0.368 4.688 4.320 0.000 0.000 0.286 6 K C -0.057 176.577 176.600 0.057 0.000 1.072 6 K CA -0.591 55.722 56.287 0.043 0.000 0.913 6 K CB 0.630 33.164 32.500 0.057 0.000 1.067 6 K HN 0.301 nan 8.250 nan 0.000 0.479 7 I N 2.906 123.507 120.570 0.051 0.000 2.330 7 I HA 0.175 4.345 4.170 0.000 0.000 0.289 7 I C 0.875 177.043 176.117 0.085 0.000 1.001 7 I CA -0.586 60.749 61.300 0.060 0.000 1.193 7 I CB 0.788 38.811 38.000 0.039 0.000 1.345 7 I HN 0.610 nan 8.210 nan 0.000 0.461 8 G N 5.788 114.666 108.800 0.130 0.000 2.406 8 G HA2 0.436 4.396 3.960 0.000 0.000 0.251 8 G HA3 0.436 4.396 3.960 0.000 0.000 0.251 8 G C -0.430 174.554 174.900 0.140 0.000 1.271 8 G CA -0.140 45.092 45.100 0.219 0.000 0.859 8 G HN 0.386 nan 8.290 nan 0.000 0.540 9 V N 4.329 124.330 119.914 0.145 0.000 2.443 9 V HA 0.263 4.383 4.120 0.000 0.000 0.293 9 V C -0.493 175.654 176.094 0.089 0.000 1.021 9 V CA -0.897 61.439 62.300 0.059 0.000 0.848 9 V CB 1.522 33.350 31.823 0.007 0.000 0.998 9 V HN 0.557 nan 8.190 nan 0.000 0.424 10 I N 6.165 126.754 120.570 0.033 0.000 2.304 10 I HA 0.442 4.612 4.170 0.000 0.000 0.291 10 I C -0.006 176.112 176.117 0.002 0.000 1.018 10 I CA -0.225 61.099 61.300 0.041 0.000 1.260 10 I CB 1.065 39.056 38.000 -0.013 0.000 1.390 10 I HN 0.399 nan 8.210 nan 0.000 0.475 11 L N 5.253 126.491 121.223 0.026 0.000 2.352 11 L HA 0.488 4.828 4.340 0.000 0.000 0.269 11 L C 0.867 177.749 176.870 0.021 0.000 1.034 11 L CA -0.320 54.526 54.840 0.010 0.000 0.806 11 L CB 1.765 43.825 42.059 0.002 0.000 1.244 11 L HN 0.699 nan 8.230 nan 0.000 0.447 12 S N -0.992 114.719 115.700 0.019 0.000 2.952 12 S HA 0.640 5.110 4.470 0.000 0.000 0.251 12 S C 0.118 174.739 174.600 0.036 0.000 1.021 12 S CA -0.018 58.202 58.200 0.033 0.000 1.067 12 S CB 0.705 63.931 63.200 0.044 0.000 1.002 12 S HN 1.119 nan 8.310 nan 0.000 0.574 13 G N -0.033 108.779 108.800 0.021 0.000 2.325 13 G HA2 0.212 4.172 3.960 0.000 0.000 0.285 13 G HA3 0.212 4.172 3.960 0.000 0.000 0.285 13 G C -1.288 173.606 174.900 -0.009 0.000 1.303 13 G CA -0.261 44.849 45.100 0.018 0.000 0.970 13 G HN 0.773 nan 8.290 nan 0.000 0.490 14 C N 1.457 120.743 119.300 -0.023 0.000 3.188 14 C HA 0.891 5.351 4.460 0.000 0.000 0.230 14 C C 0.567 175.467 174.990 -0.151 0.000 1.239 14 C CA 1.159 60.133 59.018 -0.073 0.000 1.494 14 C CB -0.876 26.825 27.740 -0.065 0.000 1.798 14 C HN 2.417 nan 8.230 nan 0.000 0.458 15 G N 2.994 111.686 108.800 -0.181 0.000 2.301 15 G HA2 0.220 4.180 3.960 0.000 0.000 0.290 15 G HA3 0.220 4.180 3.960 0.000 0.000 0.290 15 G C -0.036 174.749 174.900 -0.192 0.000 1.669 15 G CA -0.116 44.768 45.100 -0.361 0.000 0.945 15 G HN 0.769 nan 8.290 nan 0.000 0.710 16 V N 1.294 120.996 119.914 -0.353 0.000 2.223 16 V HA -0.374 3.746 4.120 0.000 0.000 0.253 16 V C 2.324 178.222 176.094 -0.326 0.000 1.061 16 V CA 2.797 64.811 62.300 -0.477 0.000 1.035 16 V CB -1.481 29.796 31.823 -0.910 0.000 0.653 16 V HN 0.785 nan 8.190 nan 0.000 0.454 17 Y N -0.025 120.285 120.300 0.017 0.000 2.242 17 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 17 Y C 2.621 178.600 175.900 0.133 0.000 1.137 17 Y CA 0.978 59.069 58.100 -0.015 0.000 1.181 17 Y CB -0.309 37.996 38.460 -0.258 0.000 0.989 17 Y HN 0.265 nan 8.280 nan 0.000 0.527 18 D N -0.730 119.848 120.400 0.297 0.000 2.183 18 D HA 0.103 4.743 4.640 0.000 0.000 0.205 18 D C 1.357 177.751 176.300 0.155 0.000 0.962 18 D CA 1.312 55.446 54.000 0.225 0.000 0.849 18 D CB 0.228 41.177 40.800 0.248 0.000 0.978 18 D HN 0.419 nan 8.370 nan 0.000 0.488 19 G N -0.613 108.255 108.800 0.114 0.000 3.159 19 G HA2 0.217 4.177 3.960 0.000 0.000 0.150 19 G HA3 0.217 4.177 3.960 0.000 0.000 0.150 19 G C -0.900 174.019 174.900 0.032 0.000 1.193 19 G CA -0.253 44.890 45.100 0.072 0.000 1.177 19 G HN 0.029 nan 8.290 nan 0.000 0.635 20 S N 1.064 116.762 115.700 -0.002 0.000 2.549 20 S HA 0.366 4.836 4.470 0.000 0.000 0.279 20 S C 0.074 174.628 174.600 -0.078 0.000 1.321 20 S CA -0.145 58.041 58.200 -0.024 0.000 1.054 20 S CB 1.488 64.675 63.200 -0.022 0.000 0.899 20 S HN 0.589 nan 8.310 nan 0.000 0.497 21 E N 2.953 123.104 120.200 -0.082 0.000 2.292 21 E HA 0.051 4.401 4.350 0.000 0.000 0.265 21 E C 0.599 177.136 176.600 -0.105 0.000 1.093 21 E CA 0.215 56.525 56.400 -0.150 0.000 0.922 21 E CB -0.315 29.330 29.700 -0.091 0.000 1.001 21 E HN 0.586 nan 8.360 nan 0.000 0.444 22 I N 4.072 124.545 120.570 -0.162 0.000 2.194 22 I HA -0.365 3.805 4.170 0.000 0.000 0.246 22 I C 1.782 177.945 176.117 0.076 0.000 1.093 22 I CA 1.405 62.665 61.300 -0.067 0.000 1.355 22 I CB -0.382 37.559 38.000 -0.098 0.000 1.046 22 I HN 0.722 nan 8.210 nan 0.000 0.413 23 H N 0.255 119.288 119.070 -0.061 0.000 2.299 23 H HA -0.151 4.405 4.556 0.000 0.000 0.302 23 H C 2.226 177.593 175.328 0.065 0.000 1.078 23 H CA 1.161 57.226 56.048 0.029 0.000 1.323 23 H CB 0.015 29.858 29.762 0.134 0.000 1.381 23 H HN 0.372 nan 8.280 nan 0.000 0.498 24 E N 0.743 121.082 120.200 0.231 0.000 2.085 24 E HA -0.203 4.147 4.350 0.000 0.000 0.194 24 E C 2.471 179.114 176.600 0.072 0.000 0.994 24 E CA 0.777 57.265 56.400 0.146 0.000 0.801 24 E CB -0.059 29.721 29.700 0.133 0.000 0.743 24 E HN 0.434 nan 8.360 nan 0.000 0.453 25 A N 0.784 123.631 122.820 0.046 0.000 1.858 25 A HA -0.154 4.166 4.320 0.000 0.000 0.216 25 A C 2.518 180.111 177.584 0.015 0.000 1.190 25 A CA 1.349 53.395 52.037 0.016 0.000 0.617 25 A CB -0.777 18.221 19.000 -0.003 0.000 0.827 25 A HN 0.127 nan 8.150 nan 0.000 0.443 26 V N 0.169 120.097 119.914 0.023 0.000 2.343 26 V HA -0.258 3.862 4.120 0.000 0.000 0.247 26 V C 2.574 178.672 176.094 0.008 0.000 1.051 26 V CA 1.960 64.266 62.300 0.009 0.000 1.036 26 V CB -0.785 31.042 31.823 0.007 0.000 0.654 26 V HN 0.551 nan 8.190 nan 0.000 0.451 27 L N -0.475 120.763 121.223 0.024 0.000 2.083 27 L HA -0.173 4.168 4.340 0.000 0.000 0.209 27 L C 2.602 179.477 176.870 0.010 0.000 1.083 27 L CA 1.826 56.675 54.840 0.015 0.000 0.752 27 L CB -0.878 41.200 42.059 0.031 0.000 0.899 27 L HN 0.359 nan 8.230 nan 0.000 0.433 28 T N 0.169 114.731 114.554 0.014 0.000 2.737 28 T HA -0.143 4.207 4.350 0.000 0.000 0.265 28 T C 1.963 176.663 174.700 0.000 0.000 1.038 28 T CA 1.172 63.276 62.100 0.007 0.000 1.144 28 T CB -0.236 68.635 68.868 0.005 0.000 0.866 28 T HN 0.183 nan 8.240 nan 0.000 0.434 29 L N 0.498 121.719 121.223 -0.004 0.000 2.079 29 L HA -0.086 4.254 4.340 0.000 0.000 0.210 29 L C 2.455 179.319 176.870 -0.010 0.000 1.081 29 L CA 0.783 55.617 54.840 -0.011 0.000 0.752 29 L CB -0.578 41.471 42.059 -0.017 0.000 0.896 29 L HN 0.221 nan 8.230 nan 0.000 0.433 30 L N 0.137 121.354 121.223 -0.009 0.000 2.046 30 L HA -0.141 4.199 4.340 0.000 0.000 0.208 30 L C 2.608 179.473 176.870 -0.008 0.000 1.077 30 L CA 2.041 56.875 54.840 -0.011 0.000 0.747 30 L CB -0.700 41.351 42.059 -0.013 0.000 0.896 30 L HN 0.138 nan 8.230 nan 0.000 0.432 31 A N -0.172 122.645 122.820 -0.005 0.000 1.898 31 A HA -0.136 4.184 4.320 0.000 0.000 0.216 31 A C 2.189 179.772 177.584 -0.001 0.000 1.181 31 A CA 1.770 53.805 52.037 -0.003 0.000 0.620 31 A CB -0.735 18.265 19.000 0.000 0.000 0.819 31 A HN 0.465 nan 8.150 nan 0.000 0.442 32 I N -0.334 120.236 120.570 -0.000 0.000 2.163 32 I HA -0.207 3.963 4.170 0.000 0.000 0.243 32 I C 2.746 178.861 176.117 -0.002 0.000 1.085 32 I CA 1.929 63.230 61.300 0.001 0.000 1.347 32 I CB -1.256 36.744 38.000 -0.000 0.000 1.044 32 I HN 0.417 nan 8.210 nan 0.000 0.408 33 S N 0.602 116.298 115.700 -0.006 0.000 2.368 33 S HA -0.127 4.343 4.470 0.000 0.000 0.224 33 S C 2.149 176.745 174.600 -0.006 0.000 1.029 33 S CA 1.079 59.275 58.200 -0.008 0.000 0.988 33 S CB -0.101 63.092 63.200 -0.011 0.000 0.838 33 S HN 0.341 nan 8.310 nan 0.000 0.462 34 R N 0.501 120.997 120.500 -0.006 0.000 2.148 34 R HA 0.089 4.429 4.340 0.000 0.000 0.227 34 R C 1.758 178.056 176.300 -0.003 0.000 1.103 34 R CA 1.277 57.373 56.100 -0.006 0.000 0.983 34 R CB -0.302 29.994 30.300 -0.006 0.000 0.874 34 R HN 0.280 nan 8.270 nan 0.000 0.451 35 S N -0.314 115.385 115.700 -0.002 0.000 2.671 35 S HA 0.109 4.579 4.470 0.000 0.000 0.220 35 S C 1.034 175.635 174.600 0.001 0.000 0.951 35 S CA 0.546 58.746 58.200 0.000 0.000 0.932 35 S CB 0.763 63.965 63.200 0.003 0.000 0.777 35 S HN 0.651 nan 8.310 nan 0.000 0.508 36 G N 1.264 110.064 108.800 -0.001 0.000 2.166 36 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 36 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 36 G C 0.214 175.115 174.900 0.001 0.000 0.986 36 G CA 0.271 45.371 45.100 -0.000 0.000 0.683 36 G HN 0.837 nan 8.290 nan 0.000 0.527 37 A N -0.998 121.823 122.820 0.002 0.000 2.242 37 A HA 0.832 5.152 4.320 0.000 0.000 0.304 37 A C 0.354 177.939 177.584 0.002 0.000 1.100 37 A CA 0.275 52.315 52.037 0.005 0.000 0.860 37 A CB 0.799 19.805 19.000 0.010 0.000 1.168 37 A HN 0.681 nan 8.150 nan 0.000 0.503 38 Q N 0.113 119.916 119.800 0.004 0.000 2.333 38 Q HA 0.571 4.911 4.340 0.000 0.000 0.268 38 Q C -0.571 175.427 176.000 -0.003 0.000 1.007 38 Q CA -0.696 55.106 55.803 -0.003 0.000 0.810 38 Q CB 1.476 30.213 28.738 -0.002 0.000 1.264 38 Q HN 0.945 nan 8.270 nan 0.000 0.452 39 A N 3.178 125.988 122.820 -0.016 0.000 2.354 39 A HA 0.539 4.859 4.320 0.000 0.000 0.269 39 A C -0.710 176.840 177.584 -0.057 0.000 1.109 39 A CA -0.372 51.650 52.037 -0.025 0.000 0.800 39 A CB 0.841 19.821 19.000 -0.032 0.000 1.045 39 A HN 0.543 nan 8.150 nan 0.000 0.489 40 V N 2.629 122.500 119.914 -0.071 0.000 2.398 40 V HA 0.182 4.302 4.120 0.000 0.000 0.282 40 V C -0.400 175.478 176.094 -0.359 0.000 1.014 40 V CA -0.697 61.487 62.300 -0.192 0.000 0.838 40 V CB 0.603 32.387 31.823 -0.064 0.000 1.018 40 V HN 0.999 nan 8.190 nan 0.000 0.432 41 C N 5.113 124.154 119.300 -0.431 0.000 2.463 41 C HA 0.773 5.234 4.460 0.000 0.000 0.380 41 C C -0.031 174.562 174.990 -0.660 0.000 1.264 41 C CA -0.427 58.365 59.018 -0.378 0.000 2.161 41 C CB -0.355 27.272 27.740 -0.189 0.000 2.515 41 C HN 0.686 nan 8.230 nan 0.000 0.565 42 F N 0.861 120.803 119.950 -0.015 0.000 2.629 42 F HA 0.752 5.279 4.527 0.000 0.000 0.316 42 F C 0.219 176.010 175.800 -0.014 0.000 1.081 42 F CA -0.560 57.434 58.000 -0.011 0.000 0.954 42 F CB 1.462 40.457 39.000 -0.008 0.000 1.337 42 F HN 0.700 nan 8.300 nan 0.000 0.474 43 A N 1.682 124.620 122.820 0.197 0.000 2.566 43 A HA 0.719 5.039 4.320 0.000 0.000 0.297 43 A C -3.151 174.487 177.584 0.090 0.000 1.059 43 A CA -1.642 50.457 52.037 0.104 0.000 0.691 43 A CB 1.703 20.737 19.000 0.058 0.000 1.282 43 A HN 0.332 nan 8.150 nan 0.000 0.401 44 P HA 0.067 nan 4.420 nan 0.000 0.267 44 P C -0.851 176.475 177.300 0.043 0.000 1.205 44 P CA 0.316 63.444 63.100 0.046 0.000 0.765 44 P CB 0.789 32.510 31.700 0.034 0.000 0.828 45 D N 4.539 124.963 120.400 0.040 0.000 2.551 45 D HA 0.076 4.716 4.640 0.000 0.000 0.223 45 D C 0.013 176.329 176.300 0.027 0.000 1.144 45 D CA 0.096 54.117 54.000 0.034 0.000 1.025 45 D CB -0.319 40.501 40.800 0.033 0.000 1.085 45 D HN 0.399 nan 8.370 nan 0.000 0.506 46 K N 1.067 121.483 120.400 0.027 0.000 2.555 46 K HA 0.292 4.612 4.320 0.000 0.000 0.279 46 K C -0.551 176.064 176.600 0.025 0.000 0.986 46 K CA -1.069 55.233 56.287 0.024 0.000 0.880 46 K CB 1.248 33.762 32.500 0.023 0.000 1.474 46 K HN 0.019 nan 8.250 nan 0.000 0.433 47 Q N 1.517 121.331 119.800 0.023 0.000 2.364 47 Q HA 0.032 4.372 4.340 0.000 0.000 0.267 47 Q C -0.649 175.369 176.000 0.030 0.000 0.999 47 Q CA 0.092 55.910 55.803 0.025 0.000 0.886 47 Q CB 0.834 29.584 28.738 0.021 0.000 1.243 47 Q HN 0.492 nan 8.270 nan 0.000 0.415 48 Q N 1.574 121.395 119.800 0.035 0.000 2.392 48 Q HA -0.000 4.340 4.340 0.000 0.000 0.262 48 Q C 1.033 177.057 176.000 0.041 0.000 1.003 48 Q CA -0.362 55.467 55.803 0.044 0.000 0.888 48 Q CB 1.194 29.964 28.738 0.052 0.000 1.260 48 Q HN 0.665 nan 8.270 nan 0.000 0.435 49 V N 1.480 121.422 119.914 0.046 0.000 2.332 49 V HA -0.237 3.883 4.120 0.000 0.000 0.248 49 V C 0.276 176.392 176.094 0.037 0.000 1.055 49 V CA 2.240 64.564 62.300 0.039 0.000 1.038 49 V CB -0.497 31.352 31.823 0.043 0.000 0.651 49 V HN 0.953 nan 8.190 nan 0.000 0.450 50 D N -3.415 117.015 120.400 0.049 0.000 2.677 50 D HA 0.477 5.117 4.640 0.000 0.000 0.298 50 D C -1.231 175.104 176.300 0.058 0.000 1.250 50 D CA -0.525 53.502 54.000 0.044 0.000 0.888 50 D CB 2.131 42.954 40.800 0.038 0.000 1.397 50 D HN -0.192 nan 8.370 nan 0.000 0.461 51 V N 0.709 120.654 119.914 0.052 0.000 2.447 51 V HA 0.387 4.507 4.120 0.000 0.000 0.292 51 V C -0.724 175.403 176.094 0.054 0.000 1.021 51 V CA -0.666 61.673 62.300 0.066 0.000 0.850 51 V CB 1.251 33.108 31.823 0.056 0.000 1.005 51 V HN 0.499 nan 8.190 nan 0.000 0.426 52 I N 3.919 124.526 120.570 0.060 0.000 2.392 52 I HA 0.358 4.528 4.170 0.000 0.000 0.295 52 I C 0.322 176.440 176.117 0.001 0.000 0.985 52 I CA -0.390 60.904 61.300 -0.010 0.000 1.221 52 I CB 1.816 39.772 38.000 -0.074 0.000 1.366 52 I HN 0.556 nan 8.210 nan 0.000 0.467 53 N N 5.732 124.432 118.700 0.001 0.000 2.399 53 N HA 0.019 4.759 4.740 0.000 0.000 0.259 53 N C 0.900 176.446 175.510 0.059 0.000 1.160 53 N CA 0.084 53.168 53.050 0.058 0.000 0.946 53 N CB 0.405 38.911 38.487 0.032 0.000 1.156 53 N HN 0.445 nan 8.380 nan 0.000 0.489 54 H N 2.592 121.747 119.070 0.142 0.000 2.561 54 H HA -0.080 4.476 4.556 0.000 0.000 0.278 54 H C 1.257 176.682 175.328 0.162 0.000 1.014 54 H CA 0.425 56.604 56.048 0.219 0.000 1.211 54 H CB 0.743 30.527 29.762 0.037 0.000 1.365 54 H HN 0.444 nan 8.280 nan 0.000 0.594 55 L N -0.059 121.265 121.223 0.168 0.000 2.253 55 L HA 0.013 4.353 4.340 0.000 0.000 0.205 55 L C 1.984 178.893 176.870 0.065 0.000 1.078 55 L CA 1.359 56.260 54.840 0.102 0.000 0.805 55 L CB -0.146 41.955 42.059 0.069 0.000 0.963 55 L HN -0.040 nan 8.230 nan 0.000 0.459 56 T N -1.233 113.344 114.554 0.039 0.000 2.925 56 T HA 0.357 4.707 4.350 0.000 0.000 0.245 56 T C 1.305 175.974 174.700 -0.052 0.000 1.025 56 T CA 0.797 62.896 62.100 -0.003 0.000 1.149 56 T CB 0.057 68.921 68.868 -0.008 0.000 0.866 56 T HN 0.470 nan 8.240 nan 0.000 0.437 57 G N 1.852 110.594 108.800 -0.097 0.000 2.231 57 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 57 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 57 G C -0.034 174.755 174.900 -0.185 0.000 0.996 57 G CA 0.006 44.959 45.100 -0.244 0.000 0.645 57 G HN 0.667 nan 8.290 nan 0.000 0.498 58 E N 1.079 121.219 120.200 -0.099 0.000 2.343 58 E HA 0.725 5.075 4.350 0.000 0.000 0.269 58 E C 0.776 177.346 176.600 -0.051 0.000 1.047 58 E CA -0.257 56.102 56.400 -0.068 0.000 0.874 58 E CB 1.433 31.108 29.700 -0.041 0.000 1.033 58 E HN 0.796 nan 8.360 nan 0.000 0.409 62 E N -0.190 120.020 120.200 0.016 0.000 2.437 62 E HA 0.713 5.063 4.350 0.000 0.000 0.280 62 E C -1.498 175.115 176.600 0.021 0.000 1.044 62 E CA -1.130 55.280 56.400 0.018 0.000 0.826 62 E CB 1.382 31.094 29.700 0.020 0.000 1.358 62 E HN 0.082 nan 8.360 nan 0.000 0.459 63 T N 0.313 114.879 114.554 0.020 0.000 2.912 63 T HA 0.651 5.001 4.350 0.000 0.000 0.288 63 T C -0.854 173.860 174.700 0.024 0.000 1.030 63 T CA -0.722 61.391 62.100 0.022 0.000 1.020 63 T CB 1.058 69.937 68.868 0.018 0.000 1.056 63 T HN 0.355 nan 8.240 nan 0.000 0.480 64 R N 1.871 122.388 120.500 0.027 0.000 2.626 64 R HA 0.362 4.702 4.340 0.000 0.000 0.274 64 R C -1.004 175.312 176.300 0.027 0.000 1.031 64 R CA -0.890 55.226 56.100 0.027 0.000 0.898 64 R CB 1.640 31.960 30.300 0.033 0.000 1.222 64 R HN 0.506 nan 8.270 nan 0.000 0.455 65 N N 2.004 120.717 118.700 0.022 0.000 2.434 65 N HA 0.058 4.798 4.740 0.000 0.000 0.272 65 N C 0.912 176.436 175.510 0.024 0.000 1.040 65 N CA 0.034 53.097 53.050 0.022 0.000 0.956 65 N CB 1.757 40.255 38.487 0.019 0.000 1.108 65 N HN 0.298 nan 8.380 nan 0.000 0.481 66 V N 4.154 124.085 119.914 0.028 0.000 2.252 66 V HA -0.272 3.848 4.120 0.000 0.000 0.249 66 V C 2.362 178.471 176.094 0.025 0.000 1.056 66 V CA 1.630 63.948 62.300 0.030 0.000 1.022 66 V CB -0.613 31.231 31.823 0.035 0.000 0.641 66 V HN 0.649 nan 8.190 nan 0.000 0.445 67 L N -0.275 120.964 121.223 0.026 0.000 1.994 67 L HA -0.152 4.188 4.340 0.000 0.000 0.208 67 L C 2.270 179.147 176.870 0.012 0.000 1.071 67 L CA 1.936 56.790 54.840 0.024 0.000 0.745 67 L CB -0.685 41.392 42.059 0.030 0.000 0.892 67 L HN 0.169 nan 8.230 nan 0.000 0.431 68 I N -0.018 120.559 120.570 0.012 0.000 2.118 68 I HA -0.274 3.896 4.170 0.000 0.000 0.241 68 I C 2.534 178.651 176.117 0.000 0.000 1.070 68 I CA 1.467 62.770 61.300 0.006 0.000 1.327 68 I CB -1.465 36.540 38.000 0.008 0.000 1.034 68 I HN 0.391 nan 8.210 nan 0.000 0.405 69 E N 0.856 121.058 120.200 0.003 0.000 2.072 69 E HA -0.089 4.262 4.350 0.000 0.000 0.190 69 E C 2.328 178.921 176.600 -0.012 0.000 0.982 69 E CA 1.311 57.709 56.400 -0.003 0.000 0.803 69 E CB -0.348 29.354 29.700 0.004 0.000 0.755 69 E HN 0.468 nan 8.360 nan 0.000 0.453 70 A N 1.685 124.502 122.820 -0.006 0.000 2.024 70 A HA -0.113 4.207 4.320 0.000 0.000 0.220 70 A C 2.392 179.963 177.584 -0.022 0.000 1.164 70 A CA 1.824 53.853 52.037 -0.012 0.000 0.643 70 A CB -0.531 18.468 19.000 -0.002 0.000 0.806 70 A HN 0.251 nan 8.150 nan 0.000 0.451 71 A N 0.037 122.846 122.820 -0.019 0.000 2.076 71 A HA -0.173 4.147 4.320 0.000 0.000 0.220 71 A C 2.159 179.726 177.584 -0.029 0.000 1.160 71 A CA 1.423 53.444 52.037 -0.026 0.000 0.653 71 A CB -0.447 18.541 19.000 -0.020 0.000 0.801 71 A HN 0.641 nan 8.150 nan 0.000 0.455 72 R N -0.405 120.079 120.500 -0.027 0.000 2.092 72 R HA 0.024 4.365 4.340 0.000 0.000 0.231 72 R C 1.781 178.061 176.300 -0.033 0.000 1.119 72 R CA 1.484 57.566 56.100 -0.030 0.000 0.970 72 R CB -0.473 29.808 30.300 -0.032 0.000 0.864 72 R HN 0.544 nan 8.270 nan 0.000 0.440 73 I N 0.929 121.478 120.570 -0.036 0.000 2.493 73 I HA -0.168 4.002 4.170 0.000 0.000 0.254 73 I C 1.804 177.900 176.117 -0.035 0.000 1.160 73 I CA 1.423 62.702 61.300 -0.035 0.000 1.445 73 I CB -0.312 37.667 38.000 -0.035 0.000 1.086 73 I HN 0.281 nan 8.210 nan 0.000 0.433 74 T N -2.490 112.040 114.554 -0.040 0.000 3.145 74 T HA 0.237 4.587 4.350 0.000 0.000 0.255 74 T C 0.779 175.453 174.700 -0.043 0.000 1.039 74 T CA -0.494 61.578 62.100 -0.047 0.000 0.928 74 T CB -0.001 68.829 68.868 -0.063 0.000 1.029 74 T HN 0.293 nan 8.240 nan 0.000 0.554 75 R N 0.582 121.060 120.500 -0.036 0.000 3.525 75 R HA -0.197 4.143 4.340 0.000 0.000 0.276 75 R C 1.359 177.640 176.300 -0.033 0.000 1.116 75 R CA 0.352 56.433 56.100 -0.032 0.000 0.745 75 R CB -2.511 27.771 30.300 -0.030 0.000 1.185 75 R HN 0.891 nan 8.270 nan 0.000 0.454 76 G N -0.403 108.376 108.800 -0.035 0.000 2.253 76 G HA2 -0.331 3.629 3.960 0.000 0.000 0.251 76 G HA3 -0.331 3.629 3.960 0.000 0.000 0.251 76 G C 0.099 174.971 174.900 -0.048 0.000 0.998 76 G CA 0.324 45.403 45.100 -0.035 0.000 0.621 76 G HN 0.384 nan 8.290 nan 0.000 0.524 77 E N 0.663 120.828 120.200 -0.058 0.000 1.999 77 E HA 0.486 4.836 4.350 0.000 0.000 0.296 77 E C 0.155 176.686 176.600 -0.115 0.000 1.187 77 E CA 0.307 56.660 56.400 -0.078 0.000 1.229 77 E CB -0.087 29.568 29.700 -0.074 0.000 1.131 77 E HN 0.673 nan 8.360 nan 0.000 0.478 78 I N 0.383 120.884 120.570 -0.116 0.000 2.918 78 I HA 0.349 4.519 4.170 0.000 0.000 0.301 78 I C -1.053 174.987 176.117 -0.129 0.000 1.312 78 I CA -0.754 60.453 61.300 -0.156 0.000 1.007 78 I CB 1.889 39.831 38.000 -0.097 0.000 1.281 78 I HN 0.072 nan 8.210 nan 0.000 0.440 79 R N 4.824 125.222 120.500 -0.169 0.000 2.867 79 R HA 0.574 4.915 4.340 0.000 0.000 0.268 79 R C -2.745 173.654 176.300 0.165 0.000 1.014 79 R CA -1.843 54.252 56.100 -0.008 0.000 0.946 79 R CB 2.146 32.452 30.300 0.009 0.000 1.208 79 R HN 0.277 nan 8.270 nan 0.000 0.477 80 P HA -0.039 nan 4.420 nan 0.000 0.268 80 P C 0.437 177.876 177.300 0.232 0.000 1.205 80 P CA -0.118 63.079 63.100 0.161 0.000 0.771 80 P CB 0.546 32.305 31.700 0.098 0.000 0.858 81 L N 4.877 126.191 121.223 0.150 0.000 2.081 81 L HA -0.240 4.100 4.340 0.000 0.000 0.212 81 L C 2.093 178.916 176.870 -0.079 0.000 1.080 81 L CA 2.322 57.185 54.840 0.038 0.000 0.754 81 L CB -1.618 40.452 42.059 0.019 0.000 0.893 81 L HN 0.433 nan 8.230 nan 0.000 0.433 82 A N -1.105 121.705 122.820 -0.016 0.000 1.917 82 A HA -0.310 4.010 4.320 0.000 0.000 0.219 82 A C 2.157 179.714 177.584 -0.046 0.000 1.182 82 A CA 2.056 54.075 52.037 -0.030 0.000 0.633 82 A CB -0.669 18.333 19.000 0.002 0.000 0.819 82 A HN 0.690 nan 8.150 nan 0.000 0.448 83 Q N -0.498 119.305 119.800 0.005 0.000 2.515 83 Q HA 0.221 4.561 4.340 0.000 0.000 0.212 83 Q C 0.641 176.609 176.000 -0.054 0.000 0.970 83 Q CA 0.126 55.950 55.803 0.035 0.000 0.941 83 Q CB -0.314 28.510 28.738 0.145 0.000 0.998 83 Q HN 0.642 nan 8.270 nan 0.000 0.518 84 A N 1.820 124.411 122.820 -0.382 0.000 2.404 84 A HA 0.107 4.427 4.320 0.000 0.000 0.273 84 A C -0.668 176.720 177.584 -0.326 0.000 1.144 84 A CA -0.334 51.230 52.037 -0.787 0.000 0.806 84 A CB 0.242 18.357 19.000 -1.475 0.000 1.080 84 A HN 0.055 nan 8.150 nan 0.000 0.509 85 D N 2.756 123.058 120.400 -0.164 0.000 2.392 85 D HA 0.532 5.172 4.640 0.000 0.000 0.228 85 D C 1.019 177.294 176.300 -0.041 0.000 1.074 85 D CA 0.206 54.165 54.000 -0.069 0.000 0.838 85 D CB 1.421 42.214 40.800 -0.012 0.000 1.067 85 D HN 0.426 nan 8.370 nan 0.000 0.511 86 A N 4.060 126.857 122.820 -0.038 0.000 1.927 86 A HA -0.149 4.171 4.320 0.000 0.000 0.220 86 A C 2.120 179.714 177.584 0.016 0.000 1.185 86 A CA 2.156 54.191 52.037 -0.004 0.000 0.639 86 A CB -0.855 18.152 19.000 0.011 0.000 0.820 86 A HN 0.707 nan 8.150 nan 0.000 0.451 87 A N -0.648 122.181 122.820 0.014 0.000 2.024 87 A HA -0.153 4.167 4.320 0.000 0.000 0.220 87 A C 1.788 179.388 177.584 0.027 0.000 1.164 87 A CA 1.611 53.660 52.037 0.019 0.000 0.643 87 A CB -0.391 18.618 19.000 0.016 0.000 0.806 87 A HN 0.669 nan 8.150 nan 0.000 0.451 88 E N -1.033 119.188 120.200 0.034 0.000 2.479 88 E HA 0.250 4.600 4.350 0.000 0.000 0.193 88 E C -0.568 176.071 176.600 0.064 0.000 1.049 88 E CA -0.227 56.203 56.400 0.049 0.000 0.870 88 E CB 0.134 29.871 29.700 0.063 0.000 0.944 88 E HN 0.532 nan 8.360 nan 0.000 0.492 89 L N 0.061 121.320 121.223 0.061 0.000 2.346 89 L HA 0.290 4.630 4.340 0.000 0.000 0.274 89 L C 0.056 176.960 176.870 0.058 0.000 1.007 89 L CA -0.456 54.428 54.840 0.074 0.000 0.818 89 L CB 1.810 43.920 42.059 0.086 0.000 1.284 89 L HN -0.135 nan 8.230 nan 0.000 0.424 90 D N 0.876 121.310 120.400 0.057 0.000 2.346 90 D HA 0.319 4.959 4.640 0.000 0.000 0.206 90 D C 0.265 176.597 176.300 0.053 0.000 1.001 90 D CA 0.473 54.500 54.000 0.046 0.000 0.871 90 D CB 0.755 41.578 40.800 0.038 0.000 0.943 90 D HN 0.582 nan 8.370 nan 0.000 0.518 91 A N -0.197 122.662 122.820 0.065 0.000 2.536 91 A HA 0.670 4.990 4.320 0.000 0.000 0.293 91 A C -2.261 175.375 177.584 0.086 0.000 1.119 91 A CA -0.625 51.457 52.037 0.075 0.000 0.654 91 A CB 0.968 20.007 19.000 0.065 0.000 1.291 91 A HN 0.027 nan 8.150 nan 0.000 0.439 92 L N 0.538 121.819 121.223 0.096 0.000 2.493 92 L HA 0.748 5.089 4.340 0.000 0.000 0.265 92 L C -1.740 175.161 176.870 0.051 0.000 0.954 92 L CA -0.240 54.650 54.840 0.084 0.000 0.844 92 L CB 1.781 43.905 42.059 0.109 0.000 1.302 92 L HN 0.618 nan 8.230 nan 0.000 0.405 93 I N 5.467 126.032 120.570 -0.009 0.000 2.545 93 I HA 0.509 4.679 4.170 0.000 0.000 0.292 93 I C -0.800 175.207 176.117 -0.184 0.000 1.040 93 I CA -0.754 60.506 61.300 -0.067 0.000 1.068 93 I CB 2.115 40.103 38.000 -0.019 0.000 1.251 93 I HN 0.246 nan 8.210 nan 0.000 0.424 94 V N 7.262 126.965 119.914 -0.352 0.000 2.305 94 V HA 0.310 4.430 4.120 0.000 0.000 0.275 94 V C -2.224 173.738 176.094 -0.219 0.000 1.020 94 V CA -1.477 60.581 62.300 -0.403 0.000 0.811 94 V CB 1.498 32.790 31.823 -0.885 0.000 1.031 94 V HN 0.579 nan 8.190 nan 0.000 0.439 95 P HA 0.233 nan 4.420 nan 0.000 0.271 95 P C 0.681 177.974 177.300 -0.012 0.000 1.244 95 P CA 0.317 63.397 63.100 -0.033 0.000 0.793 95 P CB 0.702 32.394 31.700 -0.013 0.000 0.984 96 G N -0.772 108.049 108.800 0.035 0.000 2.546 96 G HA2 0.536 4.496 3.960 0.000 0.000 0.239 96 G HA3 0.536 4.496 3.960 0.000 0.000 0.239 96 G C -0.011 174.924 174.900 0.058 0.000 1.476 96 G CA -0.183 44.958 45.100 0.068 0.000 1.064 96 G HN 0.844 nan 8.290 nan 0.000 0.561 97 G N -2.823 106.025 108.800 0.080 0.000 2.617 97 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 97 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 97 G C 0.353 175.392 174.900 0.232 0.000 1.214 97 G CA -0.138 44.978 45.100 0.026 0.000 0.796 97 G HN 0.579 nan 8.290 nan 0.000 0.654 98 F N 1.056 121.062 119.950 0.094 0.000 2.408 98 F HA -0.017 4.510 4.527 0.000 0.000 0.300 98 F C 2.723 178.584 175.800 0.102 0.000 1.090 98 F CA 0.702 58.775 58.000 0.121 0.000 1.427 98 F CB 0.144 39.239 39.000 0.158 0.000 1.070 98 F HN 0.664 nan 8.300 nan 0.000 0.549 99 G N 0.029 108.983 108.800 0.257 0.000 2.471 99 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 99 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 99 G C 1.747 176.729 174.900 0.135 0.000 1.125 99 G CA 0.677 45.876 45.100 0.165 0.000 0.775 99 G HN 0.402 nan 8.290 nan 0.000 0.548 100 A N 0.476 123.382 122.820 0.143 0.000 2.066 100 A HA 0.496 4.816 4.320 0.000 0.000 0.218 100 A C 2.383 180.047 177.584 0.132 0.000 1.157 100 A CA 1.704 53.806 52.037 0.110 0.000 0.670 100 A CB -0.156 18.902 19.000 0.096 0.000 0.804 100 A HN 0.664 nan 8.150 nan 0.000 0.453 101 A N -1.395 121.532 122.820 0.179 0.000 2.348 101 A HA 0.339 4.659 4.320 0.000 0.000 0.224 101 A C 1.612 179.292 177.584 0.159 0.000 1.227 101 A CA 0.586 52.748 52.037 0.208 0.000 0.885 101 A CB 0.131 19.288 19.000 0.261 0.000 0.933 101 A HN 0.426 nan 8.150 nan 0.000 0.506 102 K N -1.224 119.256 120.400 0.134 0.000 2.493 102 K HA 0.166 4.486 4.320 0.000 0.000 0.201 102 K C 0.573 177.222 176.600 0.081 0.000 1.355 102 K CA 0.237 56.583 56.287 0.098 0.000 0.953 102 K CB 0.323 32.886 32.500 0.106 0.000 1.316 102 K HN 0.196 nan 8.250 nan 0.000 0.522 103 N N 0.464 119.215 118.700 0.085 0.000 2.294 103 N HA 0.141 4.881 4.740 0.000 0.000 0.186 103 N C 1.255 176.799 175.510 0.057 0.000 1.107 103 N CA 0.480 53.569 53.050 0.065 0.000 0.884 103 N CB 0.913 39.438 38.487 0.063 0.000 1.030 103 N HN 0.052 nan 8.380 nan 0.000 0.482 104 L N 0.250 121.512 121.223 0.065 0.000 2.640 104 L HA 0.231 4.571 4.340 0.000 0.000 0.230 104 L C 0.366 177.272 176.870 0.061 0.000 1.123 104 L CA 0.003 54.876 54.840 0.054 0.000 0.900 104 L CB 0.164 42.253 42.059 0.050 0.000 1.146 104 L HN 0.046 nan 8.230 nan 0.000 0.484 105 S N -1.074 114.671 115.700 0.075 0.000 2.663 105 S HA 0.171 4.641 4.470 0.000 0.000 0.264 105 S C -1.078 173.580 174.600 0.098 0.000 1.112 105 S CA -0.735 57.516 58.200 0.085 0.000 0.823 105 S CB 0.827 64.092 63.200 0.108 0.000 1.111 105 S HN 0.162 nan 8.310 nan 0.000 0.476 106 N N 0.268 119.027 118.700 0.099 0.000 2.480 106 N HA 0.186 4.926 4.740 0.000 0.000 0.281 106 N C 0.324 175.882 175.510 0.079 0.000 1.381 106 N CA -0.557 52.536 53.050 0.072 0.000 0.903 106 N CB -0.339 38.167 38.487 0.030 0.000 1.274 106 N HN 0.537 nan 8.380 nan 0.000 0.505 107 F N 2.054 122.001 119.950 -0.004 0.000 2.250 107 F HA -0.016 4.511 4.527 0.000 0.000 0.301 107 F C 2.067 177.847 175.800 -0.033 0.000 1.077 107 F CA 1.211 59.204 58.000 -0.012 0.000 1.348 107 F CB 0.065 39.068 39.000 0.005 0.000 1.040 107 F HN 0.252 nan 8.300 nan 0.000 0.509 108 A N -1.213 121.599 122.820 -0.014 0.000 2.015 108 A HA -0.090 4.230 4.320 0.000 0.000 0.219 108 A C 2.277 179.743 177.584 -0.197 0.000 1.163 108 A CA 1.933 53.890 52.037 -0.134 0.000 0.646 108 A CB -0.757 18.203 19.000 -0.066 0.000 0.806 108 A HN 0.437 nan 8.150 nan 0.000 0.448 109 S N -1.130 114.480 115.700 -0.150 0.000 2.527 109 S HA 0.154 4.624 4.470 0.000 0.000 0.225 109 S C 1.244 175.751 174.600 -0.154 0.000 1.046 109 S CA 0.526 58.647 58.200 -0.131 0.000 0.929 109 S CB -0.181 62.975 63.200 -0.073 0.000 0.851 109 S HN 0.319 nan 8.310 nan 0.000 0.565 110 L N 2.056 123.197 121.223 -0.137 0.000 2.591 110 L HA 0.309 4.649 4.340 0.000 0.000 0.228 110 L C 1.723 178.481 176.870 -0.186 0.000 1.133 110 L CA 0.641 55.408 54.840 -0.122 0.000 0.880 110 L CB -1.486 40.537 42.059 -0.060 0.000 1.033 110 L HN 0.436 nan 8.230 nan 0.000 0.450 111 G N -0.132 108.441 108.800 -0.379 0.000 2.690 111 G HA2 -0.512 3.448 3.960 0.000 0.000 0.334 111 G HA3 -0.512 3.448 3.960 0.000 0.000 0.334 111 G C 1.391 176.166 174.900 -0.207 0.000 1.250 111 G CA 0.972 45.711 45.100 -0.603 0.000 0.994 111 G HN 0.332 nan 8.290 nan 0.000 0.549 112 S N 0.295 115.945 115.700 -0.083 0.000 2.442 112 S HA -0.058 4.412 4.470 0.000 0.000 0.236 112 S C 1.612 176.227 174.600 0.025 0.000 1.007 112 S CA 2.077 60.298 58.200 0.034 0.000 0.965 112 S CB -0.295 62.913 63.200 0.015 0.000 0.773 112 S HN 0.520 nan 8.310 nan 0.000 0.504 113 E N 1.278 121.470 120.200 -0.014 0.000 2.451 113 E HA 0.143 4.493 4.350 0.000 0.000 0.194 113 E C 0.856 177.457 176.600 0.002 0.000 1.027 113 E CA -0.020 56.375 56.400 -0.008 0.000 0.914 113 E CB -0.752 28.933 29.700 -0.026 0.000 1.054 113 E HN 0.720 nan 8.360 nan 0.000 0.461 114 C N 0.141 119.460 119.300 0.032 0.000 2.639 114 C HA 0.611 5.071 4.460 0.000 0.000 0.360 114 C C 0.632 175.652 174.990 0.050 0.000 1.351 114 C CA -0.480 58.571 59.018 0.056 0.000 2.408 114 C CB 0.403 28.233 27.740 0.150 0.000 2.517 114 C HN 0.129 nan 8.230 nan 0.000 0.696 115 T N 1.774 116.354 114.554 0.043 0.000 2.861 115 T HA 0.542 4.892 4.350 0.000 0.000 0.287 115 T C -0.181 174.536 174.700 0.029 0.000 1.003 115 T CA -0.340 61.773 62.100 0.022 0.000 0.977 115 T CB 1.465 70.338 68.868 0.010 0.000 0.996 115 T HN 0.736 nan 8.240 nan 0.000 0.448 116 V N 2.050 121.969 119.914 0.008 0.000 3.036 116 V HA 0.239 4.359 4.120 0.000 0.000 0.308 116 V C 0.600 176.696 176.094 0.003 0.000 1.070 116 V CA -0.718 61.587 62.300 0.009 0.000 1.056 116 V CB 1.255 33.066 31.823 -0.021 0.000 1.084 116 V HN 0.950 nan 8.190 nan 0.000 0.471 117 D N 1.251 121.658 120.400 0.011 0.000 2.458 117 D HA 0.060 4.701 4.640 0.000 0.000 0.243 117 D C 1.347 177.641 176.300 -0.010 0.000 1.146 117 D CA 0.160 54.164 54.000 0.006 0.000 0.877 117 D CB 0.645 41.453 40.800 0.013 0.000 1.176 117 D HN 0.413 nan 8.370 nan 0.000 0.461 118 R N 2.618 123.111 120.500 -0.012 0.000 2.122 118 R HA -0.245 4.095 4.340 0.000 0.000 0.236 118 R C 1.843 178.127 176.300 -0.027 0.000 1.129 118 R CA 2.097 58.184 56.100 -0.020 0.000 0.925 118 R CB -0.324 29.967 30.300 -0.014 0.000 0.850 118 R HN 0.663 nan 8.270 nan 0.000 0.431 119 E N 0.537 120.722 120.200 -0.024 0.000 2.058 119 E HA -0.224 4.127 4.350 0.000 0.000 0.194 119 E C 2.001 178.576 176.600 -0.042 0.000 0.997 119 E CA 1.194 57.573 56.400 -0.036 0.000 0.801 119 E CB -0.243 29.435 29.700 -0.037 0.000 0.746 119 E HN 0.114 nan 8.360 nan 0.000 0.450 120 L N 1.841 123.047 121.223 -0.029 0.000 2.012 120 L HA -0.219 4.121 4.340 0.000 0.000 0.210 120 L C 2.169 179.026 176.870 -0.021 0.000 1.073 120 L CA 1.979 56.808 54.840 -0.018 0.000 0.748 120 L CB -0.458 41.605 42.059 0.006 0.000 0.891 120 L HN -0.054 nan 8.230 nan 0.000 0.431 121 K N -0.847 119.526 120.400 -0.046 0.000 2.026 121 K HA -0.173 4.147 4.320 0.000 0.000 0.208 121 K C 2.011 178.554 176.600 -0.096 0.000 1.048 121 K CA 1.451 57.675 56.287 -0.105 0.000 0.929 121 K CB -0.294 32.137 32.500 -0.114 0.000 0.713 121 K HN 0.455 nan 8.250 nan 0.000 0.439 122 A N 1.453 124.238 122.820 -0.058 0.000 1.865 122 A HA -0.201 4.119 4.320 0.000 0.000 0.217 122 A C 2.102 179.676 177.584 -0.016 0.000 1.191 122 A CA 1.705 53.721 52.037 -0.035 0.000 0.623 122 A CB -0.856 18.126 19.000 -0.029 0.000 0.826 122 A HN 0.410 nan 8.150 nan 0.000 0.444 123 L N -0.228 120.979 121.223 -0.026 0.000 2.012 123 L HA -0.128 4.212 4.340 0.000 0.000 0.210 123 L C 2.722 179.619 176.870 0.045 0.000 1.073 123 L CA 2.402 57.232 54.840 -0.017 0.000 0.748 123 L CB -0.853 41.166 42.059 -0.067 0.000 0.891 123 L HN 0.384 nan 8.230 nan 0.000 0.431 124 A N -1.104 121.750 122.820 0.057 0.000 1.892 124 A HA -0.303 4.017 4.320 0.000 0.000 0.218 124 A C 2.198 179.917 177.584 0.226 0.000 1.188 124 A CA 2.128 54.255 52.037 0.150 0.000 0.631 124 A CB -0.698 18.351 19.000 0.082 0.000 0.822 124 A HN 0.685 nan 8.150 nan 0.000 0.447 125 Q N -0.260 119.596 119.800 0.094 0.000 2.050 125 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 125 Q C 1.576 177.735 176.000 0.266 0.000 0.980 125 Q CA 0.561 56.506 55.803 0.236 0.000 0.840 125 Q CB -0.538 28.249 28.738 0.081 0.000 0.898 125 Q HN 0.697 nan 8.270 nan 0.000 0.424 129 Q N 1.233 121.101 119.800 0.114 0.000 2.364 129 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 129 Q C 1.217 177.190 176.000 -0.044 0.000 0.977 129 Q CA 1.249 57.063 55.803 0.019 0.000 0.885 129 Q CB 0.127 28.938 28.738 0.122 0.000 0.941 129 Q HN 0.445 nan 8.270 nan 0.000 0.464 130 A N -1.094 121.711 122.820 -0.024 0.000 2.503 130 A HA 0.444 4.764 4.320 0.000 0.000 0.263 130 A C 1.149 178.706 177.584 -0.046 0.000 1.258 130 A CA 0.386 52.409 52.037 -0.024 0.000 0.936 130 A CB 0.059 19.065 19.000 0.010 0.000 1.070 130 A HN 0.451 nan 8.150 nan 0.000 0.522 131 G N 0.242 108.981 108.800 -0.101 0.000 2.153 131 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 131 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 131 G C 0.058 174.939 174.900 -0.032 0.000 0.994 131 G CA 0.476 45.517 45.100 -0.097 0.000 0.698 131 G HN 0.443 nan 8.290 nan 0.000 0.521 132 K N 0.684 121.089 120.400 0.008 0.000 2.249 132 K HA 0.405 4.725 4.320 0.000 0.000 0.280 132 K C -2.443 174.202 176.600 0.074 0.000 1.033 132 K CA -1.798 54.515 56.287 0.045 0.000 0.946 132 K CB 1.223 33.761 32.500 0.064 0.000 1.005 132 K HN 0.086 nan 8.250 nan 0.000 0.469 133 P HA 0.227 nan 4.420 nan 0.000 0.275 133 P C -0.549 176.833 177.300 0.136 0.000 1.228 133 P CA -0.162 62.991 63.100 0.090 0.000 0.786 133 P CB 0.577 32.316 31.700 0.065 0.000 0.927 134 L N 1.666 122.992 121.223 0.172 0.000 2.362 134 L HA 0.767 5.107 4.340 0.000 0.000 0.271 134 L C 0.491 177.530 176.870 0.282 0.000 1.002 134 L CA -0.653 54.349 54.840 0.271 0.000 0.818 134 L CB 2.379 44.667 42.059 0.381 0.000 1.298 134 L HN 0.449 nan 8.230 nan 0.000 0.420 135 G N 1.779 110.767 108.800 0.313 0.000 2.702 135 G HA2 0.686 4.646 3.960 0.000 0.000 0.295 135 G HA3 0.686 4.646 3.960 0.000 0.000 0.295 135 G C -1.460 173.621 174.900 0.302 0.000 1.446 135 G CA -0.097 45.161 45.100 0.263 0.000 0.983 135 G HN 0.203 nan 8.290 nan 0.000 0.520 139 I N 2.444 123.096 120.570 0.137 0.000 3.419 139 I HA 0.335 4.505 4.170 0.000 0.000 0.286 139 I C 2.149 178.280 176.117 0.022 0.000 1.268 139 I CA 1.957 63.311 61.300 0.090 0.000 1.414 139 I CB -0.268 37.830 38.000 0.163 0.000 1.074 139 I HN 0.573 nan 8.210 nan 0.000 0.457 140 A N 1.628 124.505 122.820 0.096 0.000 1.997 140 A HA -0.146 4.174 4.320 0.000 0.000 0.221 140 A C 0.036 177.769 177.584 0.249 0.000 1.172 140 A CA 1.960 54.097 52.037 0.165 0.000 0.645 140 A CB -2.136 16.959 19.000 0.159 0.000 0.813 140 A HN 0.378 nan 8.150 nan 0.000 0.454 141 P HA -0.013 nan 4.420 nan 0.000 0.221 141 P C 0.901 178.117 177.300 -0.139 0.000 1.145 141 P CA 1.233 64.337 63.100 0.006 0.000 0.795 141 P CB -0.164 31.540 31.700 0.006 0.000 0.775 145 P HA -0.134 nan 4.420 nan 0.000 0.221 145 P C 1.140 178.370 177.300 -0.117 0.000 1.145 145 P CA 1.260 64.292 63.100 -0.113 0.000 0.795 145 P CB 0.130 31.792 31.700 -0.064 0.000 0.775 146 K N -1.342 118.984 120.400 -0.123 0.000 2.356 146 K HA 0.205 4.525 4.320 0.000 0.000 0.195 146 K C 1.835 178.312 176.600 -0.204 0.000 1.037 146 K CA 0.427 56.645 56.287 -0.115 0.000 1.014 146 K CB -0.139 32.326 32.500 -0.058 0.000 0.815 146 K HN 0.270 nan 8.250 nan 0.000 0.507 147 I N -0.383 119.984 120.570 -0.337 0.000 2.585 147 I HA -0.044 4.126 4.170 0.000 0.000 0.254 147 I C 0.193 175.796 176.117 -0.857 0.000 1.129 147 I CA 0.649 61.578 61.300 -0.618 0.000 1.455 147 I CB 0.224 37.718 38.000 -0.844 0.000 1.111 147 I HN -0.143 nan 8.210 nan 0.000 0.433 148 F N -0.312 119.424 119.950 -0.358 0.000 2.532 148 F HA 0.220 4.747 4.527 0.000 0.000 0.321 148 F C 0.772 176.273 175.800 -0.498 0.000 1.089 148 F CA -0.767 56.888 58.000 -0.576 0.000 0.926 148 F CB 1.409 39.703 39.000 -1.177 0.000 1.168 148 F HN -0.282 nan 8.300 nan 0.000 0.459 149 D N 1.385 121.689 120.400 -0.161 0.000 2.213 149 D HA -0.011 4.629 4.640 0.000 0.000 0.205 149 D C 0.329 176.612 176.300 -0.029 0.000 0.961 149 D CA 0.638 54.607 54.000 -0.051 0.000 0.853 149 D CB 0.085 40.922 40.800 0.062 0.000 0.967 149 D HN 0.251 nan 8.370 nan 0.000 0.496 150 F N -0.319 119.657 119.950 0.045 0.000 2.410 150 F HA 0.552 5.079 4.527 0.000 0.000 0.334 150 F C -2.210 173.582 175.800 -0.012 0.000 1.134 150 F CA -2.692 55.312 58.000 0.007 0.000 1.227 150 F CB -0.790 38.203 39.000 -0.012 0.000 1.194 150 F HN -0.244 nan 8.300 nan 0.000 0.571 151 P HA 0.265 nan 4.420 nan 0.000 0.267 151 P C -0.883 176.460 177.300 0.072 0.000 1.200 151 P CA 0.047 63.185 63.100 0.063 0.000 0.772 151 P CB 0.653 32.397 31.700 0.073 0.000 0.855 152 L N 2.281 123.493 121.223 -0.018 0.000 2.393 152 L HA 0.503 4.843 4.340 0.000 0.000 0.260 152 L C 0.297 177.143 176.870 -0.040 0.000 1.002 152 L CA -0.948 53.869 54.840 -0.038 0.000 0.818 152 L CB 2.379 44.355 42.059 -0.138 0.000 1.369 152 L HN 0.196 nan 8.230 nan 0.000 0.412 153 R N 2.698 123.173 120.500 -0.041 0.000 2.207 153 R HA 0.652 4.992 4.340 0.000 0.000 0.334 153 R C -1.141 175.107 176.300 -0.087 0.000 1.013 153 R CA -0.490 55.578 56.100 -0.054 0.000 0.858 153 R CB 0.892 31.168 30.300 -0.041 0.000 1.094 153 R HN 0.365 nan 8.270 nan 0.000 0.457 154 L N -1.250 119.898 121.223 -0.125 0.000 2.503 154 L HA 0.742 5.082 4.340 0.000 0.000 0.248 154 L C -0.509 176.190 176.870 -0.286 0.000 1.126 154 L CA -0.807 53.944 54.840 -0.149 0.000 0.929 154 L CB 1.803 43.791 42.059 -0.118 0.000 1.544 154 L HN 0.304 nan 8.230 nan 0.000 0.404 155 T N -0.054 114.365 114.554 -0.225 0.000 2.864 155 T HA 0.707 5.057 4.350 0.000 0.000 0.299 155 T C -0.274 174.421 174.700 -0.008 0.000 1.166 155 T CA 0.209 62.127 62.100 -0.303 0.000 1.007 155 T CB 1.910 70.661 68.868 -0.196 0.000 1.219 155 T HN 0.883 nan 8.240 nan 0.000 0.506 156 I N -2.063 118.618 120.570 0.185 0.000 4.050 156 I HA 0.696 4.866 4.170 0.000 0.000 0.328 156 I C 0.824 177.053 176.117 0.188 0.000 1.439 156 I CA 0.027 61.433 61.300 0.177 0.000 1.099 156 I CB 0.269 38.372 38.000 0.171 0.000 1.469 156 I HN 1.063 nan 8.210 nan 0.000 0.572 157 G N 2.200 111.119 108.800 0.197 0.000 2.964 157 G HA2 -0.184 3.776 3.960 0.000 0.000 0.229 157 G HA3 -0.184 3.776 3.960 0.000 0.000 0.229 157 G C 0.618 175.633 174.900 0.191 0.000 1.395 157 G CA 0.752 45.941 45.100 0.148 0.000 1.060 157 G HN 0.785 nan 8.290 nan 0.000 0.568 158 T N -1.988 112.640 114.554 0.124 0.000 3.041 158 T HA 0.398 4.748 4.350 0.000 0.000 0.276 158 T C 0.348 175.062 174.700 0.023 0.000 0.948 158 T CA 1.184 63.336 62.100 0.087 0.000 0.885 158 T CB 0.630 69.537 68.868 0.065 0.000 1.175 158 T HN 0.694 nan 8.240 nan 0.000 0.529 159 D N 2.748 123.165 120.400 0.028 0.000 2.433 159 D HA 0.052 4.692 4.640 0.000 0.000 0.274 159 D C 1.689 177.954 176.300 -0.057 0.000 1.344 159 D CA 0.046 54.049 54.000 0.005 0.000 0.989 159 D CB 0.034 40.856 40.800 0.037 0.000 1.116 159 D HN 0.572 nan 8.370 nan 0.000 0.533 160 I N 1.027 121.565 120.570 -0.052 0.000 2.151 160 I HA -0.254 3.916 4.170 0.000 0.000 0.243 160 I C 1.371 177.446 176.117 -0.071 0.000 1.080 160 I CA 1.153 62.406 61.300 -0.078 0.000 1.339 160 I CB -0.239 37.737 38.000 -0.041 0.000 1.039 160 I HN 0.261 nan 8.210 nan 0.000 0.409 161 D N 1.272 121.652 120.400 -0.033 0.000 2.104 161 D HA -0.158 4.482 4.640 0.000 0.000 0.194 161 D C 2.271 178.568 176.300 -0.006 0.000 0.994 161 D CA 2.381 56.371 54.000 -0.017 0.000 0.830 161 D CB -0.187 40.611 40.800 -0.004 0.000 0.959 161 D HN 0.487 nan 8.370 nan 0.000 0.452 162 T N 0.844 115.402 114.554 0.007 0.000 2.857 162 T HA -0.020 4.330 4.350 0.000 0.000 0.266 162 T C 2.080 176.784 174.700 0.008 0.000 1.048 162 T CA 1.092 63.227 62.100 0.059 0.000 1.139 162 T CB -0.145 68.781 68.868 0.098 0.000 0.874 162 T HN 0.163 nan 8.240 nan 0.000 0.455 163 A N 1.529 124.264 122.820 -0.141 0.000 1.940 163 A HA -0.172 4.148 4.320 0.000 0.000 0.219 163 A C 2.208 179.725 177.584 -0.113 0.000 1.176 163 A CA 1.849 53.700 52.037 -0.309 0.000 0.631 163 A CB -0.592 17.908 19.000 -0.835 0.000 0.814 163 A HN 0.594 nan 8.150 nan 0.000 0.446 164 E N -0.042 120.114 120.200 -0.072 0.000 2.023 164 E HA -0.171 4.179 4.350 0.000 0.000 0.196 164 E C 1.942 178.550 176.600 0.013 0.000 1.003 164 E CA 1.883 58.269 56.400 -0.024 0.000 0.809 164 E CB -0.222 29.466 29.700 -0.020 0.000 0.755 164 E HN 0.324 nan 8.360 nan 0.000 0.449 165 V N 1.688 121.624 119.914 0.037 0.000 2.370 165 V HA -0.300 3.820 4.120 0.000 0.000 0.252 165 V C 2.511 178.667 176.094 0.104 0.000 1.068 165 V CA 1.644 63.991 62.300 0.079 0.000 1.061 165 V CB -0.545 31.358 31.823 0.133 0.000 0.656 165 V HN 0.345 nan 8.190 nan 0.000 0.455 166 L N -0.648 120.633 121.223 0.096 0.000 2.072 166 L HA -0.128 4.212 4.340 0.000 0.000 0.205 166 L C 2.636 179.542 176.870 0.060 0.000 1.079 166 L CA 1.552 56.441 54.840 0.082 0.000 0.752 166 L CB -0.544 41.572 42.059 0.094 0.000 0.906 166 L HN 0.372 nan 8.230 nan 0.000 0.436 167 E N -0.080 120.153 120.200 0.056 0.000 2.106 167 E HA -0.120 4.230 4.350 0.000 0.000 0.192 167 E C 0.668 177.288 176.600 0.032 0.000 0.984 167 E CA 0.490 56.917 56.400 0.046 0.000 0.806 167 E CB 0.117 29.842 29.700 0.042 0.000 0.750 167 E HN 0.518 nan 8.360 nan 0.000 0.458 171 A N 0.244 123.070 122.820 0.010 0.000 2.520 171 A HA 0.803 5.123 4.320 0.000 0.000 0.298 171 A C -0.674 176.929 177.584 0.032 0.000 1.051 171 A CA -0.651 51.389 52.037 0.006 0.000 0.690 171 A CB 1.707 20.704 19.000 -0.006 0.000 1.281 171 A HN 0.294 nan 8.150 nan 0.000 0.402 172 E N 2.279 122.492 120.200 0.023 0.000 2.001 172 E HA 0.136 4.486 4.350 0.000 0.000 0.279 172 E C -0.732 175.892 176.600 0.040 0.000 1.045 172 E CA -0.400 56.022 56.400 0.036 0.000 0.833 172 E CB 0.215 29.926 29.700 0.018 0.000 1.077 172 E HN 0.715 nan 8.360 nan 0.000 0.397 173 H N 4.206 123.275 119.070 -0.002 0.000 2.646 173 H HA 0.213 4.769 4.556 0.000 0.000 0.325 173 H C -1.224 174.106 175.328 0.003 0.000 1.075 173 H CA -0.245 55.803 56.048 -0.001 0.000 1.421 173 H CB 0.986 30.751 29.762 0.004 0.000 1.461 173 H HN 0.223 nan 8.280 nan 0.000 0.525 174 V N 8.641 128.287 119.914 -0.446 0.000 2.350 174 V HA 0.209 4.329 4.120 0.000 0.000 0.285 174 V C -2.142 173.846 176.094 -0.176 0.000 1.014 174 V CA -1.831 60.368 62.300 -0.170 0.000 0.831 174 V CB 1.320 33.062 31.823 -0.135 0.000 1.000 174 V HN 0.765 nan 8.190 nan 0.000 0.433 175 P HA 0.088 nan 4.420 nan 0.000 0.264 175 P C -0.559 176.775 177.300 0.057 0.000 1.183 175 P CA 0.202 63.417 63.100 0.192 0.000 0.763 175 P CB 0.398 32.184 31.700 0.144 0.000 0.807 176 C N 5.173 124.510 119.300 0.060 0.000 2.782 176 C HA 0.592 5.052 4.460 0.000 0.000 0.328 176 C C -2.705 172.303 174.990 0.029 0.000 1.145 176 C CA -2.141 56.889 59.018 0.020 0.000 1.358 176 C CB 1.393 29.122 27.740 -0.017 0.000 1.841 176 C HN 0.464 nan 8.230 nan 0.000 0.477 177 P HA 0.210 nan 4.420 nan 0.000 0.274 177 P C 0.705 178.007 177.300 0.003 0.000 1.246 177 P CA -0.265 62.843 63.100 0.013 0.000 0.795 177 P CB 0.613 32.317 31.700 0.007 0.000 1.006 178 V N 0.847 120.758 119.914 -0.005 0.000 2.324 178 V HA -0.244 3.876 4.120 0.000 0.000 0.250 178 V C 1.526 177.602 176.094 -0.030 0.000 1.060 178 V CA 2.490 64.775 62.300 -0.026 0.000 1.042 178 V CB -1.368 30.430 31.823 -0.042 0.000 0.650 178 V HN 0.660 nan 8.190 nan 0.000 0.450 179 D N -1.305 119.082 120.400 -0.022 0.000 2.336 179 D HA 0.061 4.701 4.640 0.000 0.000 0.229 179 D C 0.281 176.573 176.300 -0.013 0.000 1.061 179 D CA 0.221 54.209 54.000 -0.020 0.000 0.875 179 D CB -0.027 40.763 40.800 -0.016 0.000 0.904 179 D HN 0.515 nan 8.370 nan 0.000 0.525 180 D N -0.155 120.239 120.400 -0.010 0.000 2.531 180 D HA 0.431 5.071 4.640 0.000 0.000 0.244 180 D C -0.599 175.697 176.300 -0.007 0.000 1.090 180 D CA -0.876 53.120 54.000 -0.007 0.000 0.989 180 D CB 2.036 42.833 40.800 -0.005 0.000 1.433 180 D HN -0.038 nan 8.370 nan 0.000 0.492 181 I N -1.204 119.362 120.570 -0.007 0.000 3.206 181 I HA 0.723 4.893 4.170 0.000 0.000 0.313 181 I C -1.395 174.713 176.117 -0.015 0.000 1.103 181 I CA -0.824 60.472 61.300 -0.007 0.000 0.985 181 I CB 1.183 39.184 38.000 0.003 0.000 1.240 181 I HN 0.198 nan 8.210 nan 0.000 0.464 182 V N 2.872 122.773 119.914 -0.022 0.000 2.604 182 V HA 0.632 4.752 4.120 0.000 0.000 0.305 182 V C -0.345 175.734 176.094 -0.024 0.000 1.043 182 V CA -0.575 61.704 62.300 -0.035 0.000 0.888 182 V CB 2.110 33.889 31.823 -0.072 0.000 0.995 182 V HN 0.608 nan 8.190 nan 0.000 0.429 183 V N 2.911 122.813 119.914 -0.021 0.000 2.588 183 V HA 0.427 4.547 4.120 0.000 0.000 0.304 183 V C -0.378 175.705 176.094 -0.017 0.000 1.042 183 V CA -0.623 61.670 62.300 -0.012 0.000 0.877 183 V CB 2.064 33.885 31.823 -0.004 0.000 0.996 183 V HN 0.898 nan 8.190 nan 0.000 0.425 184 D N 3.855 124.245 120.400 -0.016 0.000 2.524 184 D HA 0.118 4.758 4.640 0.000 0.000 0.222 184 D C 1.136 177.433 176.300 -0.006 0.000 1.142 184 D CA -0.256 53.736 54.000 -0.014 0.000 0.973 184 D CB 0.889 41.676 40.800 -0.021 0.000 1.025 184 D HN 0.540 nan 8.370 nan 0.000 0.519 185 E N 2.117 122.312 120.200 -0.007 0.000 2.113 185 E HA -0.248 4.102 4.350 0.000 0.000 0.210 185 E C 1.161 177.755 176.600 -0.011 0.000 1.040 185 E CA 1.407 57.803 56.400 -0.008 0.000 0.847 185 E CB 0.053 29.747 29.700 -0.010 0.000 0.755 185 E HN 0.644 nan 8.360 nan 0.000 0.459 186 D N 0.330 120.722 120.400 -0.014 0.000 2.092 186 D HA -0.147 4.493 4.640 0.000 0.000 0.193 186 D C 1.283 177.572 176.300 -0.018 0.000 0.994 186 D CA 1.236 55.220 54.000 -0.026 0.000 0.828 186 D CB -0.574 40.205 40.800 -0.035 0.000 0.963 186 D HN 0.261 nan 8.370 nan 0.000 0.450 187 N N 0.294 119.009 118.700 0.024 0.000 2.322 187 N HA 0.051 4.791 4.740 0.000 0.000 0.194 187 N C -0.535 175.026 175.510 0.086 0.000 1.126 187 N CA -0.037 53.077 53.050 0.107 0.000 0.845 187 N CB 0.159 38.741 38.487 0.159 0.000 0.976 187 N HN 0.048 nan 8.380 nan 0.000 0.475 188 K N 0.598 121.016 120.400 0.031 0.000 3.451 188 K HA -0.183 4.137 4.320 0.000 0.000 0.273 188 K C -1.016 175.613 176.600 0.050 0.000 0.944 188 K CA 0.550 56.856 56.287 0.032 0.000 0.734 188 K CB -1.555 30.960 32.500 0.026 0.000 1.437 188 K HN 0.374 nan 8.250 nan 0.000 0.454 189 I N 1.189 121.775 120.570 0.026 0.000 2.410 189 I HA 0.238 4.408 4.170 0.000 0.000 0.286 189 I C -0.016 176.116 176.117 0.024 0.000 1.009 189 I CA -1.213 60.101 61.300 0.024 0.000 1.111 189 I CB 1.755 39.722 38.000 -0.054 0.000 1.262 189 I HN -0.158 nan 8.210 nan 0.000 0.443 190 V N 4.743 124.695 119.914 0.063 0.000 2.483 190 V HA 0.655 4.775 4.120 0.000 0.000 0.295 190 V C 0.197 176.338 176.094 0.077 0.000 1.035 190 V CA -0.386 61.945 62.300 0.053 0.000 0.896 190 V CB 1.843 33.699 31.823 0.054 0.000 0.986 190 V HN 0.861 nan 8.190 nan 0.000 0.447 191 T N 0.177 114.757 114.554 0.044 0.000 2.903 191 T HA 0.782 5.132 4.350 0.000 0.000 0.299 191 T C -0.652 174.066 174.700 0.030 0.000 1.093 191 T CA -0.691 61.442 62.100 0.056 0.000 1.002 191 T CB 2.198 71.081 68.868 0.026 0.000 1.127 191 T HN 0.578 nan 8.240 nan 0.000 0.488 192 T N 2.729 117.307 114.554 0.041 0.000 2.956 192 T HA 0.605 4.955 4.350 0.000 0.000 0.312 192 T C -3.060 171.659 174.700 0.032 0.000 1.151 192 T CA -1.023 61.091 62.100 0.023 0.000 1.024 192 T CB 1.987 70.865 68.868 0.016 0.000 1.140 192 T HN 0.486 nan 8.240 nan 0.000 0.473 193 P HA 0.526 nan 4.420 nan 0.000 0.282 193 P C -0.471 176.832 177.300 0.004 0.000 1.262 193 P CA -0.180 62.941 63.100 0.036 0.000 0.773 193 P CB 1.028 32.750 31.700 0.036 0.000 0.879 194 A N 3.366 126.193 122.820 0.012 0.000 3.110 194 A HA 0.332 4.652 4.320 0.000 0.000 0.206 194 A C 0.030 177.533 177.584 -0.136 0.000 2.150 194 A CA 0.219 52.217 52.037 -0.065 0.000 1.708 194 A CB -0.759 18.249 19.000 0.013 0.000 1.207 194 A HN 0.407 nan 8.150 nan 0.000 0.367 198 A N 0.768 123.536 122.820 -0.087 0.000 2.565 198 A HA 0.158 4.478 4.320 0.000 0.000 0.237 198 A C 0.901 178.472 177.584 -0.021 0.000 1.053 198 A CA 0.574 52.497 52.037 -0.189 0.000 0.755 198 A CB 0.364 18.974 19.000 -0.649 0.000 0.980 198 A HN 0.328 nan 8.150 nan 0.000 0.506 199 Q N 0.361 120.166 119.800 0.008 0.000 2.350 199 Q HA 0.100 4.440 4.340 0.000 0.000 0.225 199 Q C -0.292 175.786 176.000 0.130 0.000 0.878 199 Q CA 0.913 56.767 55.803 0.086 0.000 0.935 199 Q CB 0.216 28.986 28.738 0.053 0.000 1.099 199 Q HN 1.020 nan 8.270 nan 0.000 0.527 200 N N -1.912 116.847 118.700 0.099 0.000 2.825 200 N HA 0.195 4.935 4.740 0.000 0.000 0.253 200 N C 0.042 175.626 175.510 0.123 0.000 1.426 200 N CA -0.623 52.514 53.050 0.145 0.000 0.851 200 N CB 0.340 38.873 38.487 0.077 0.000 1.470 200 N HN -0.120 nan 8.380 nan 0.000 0.517 201 I N -0.355 120.322 120.570 0.178 0.000 2.493 201 I HA -0.114 4.056 4.170 0.000 0.000 0.254 201 I C 1.880 177.999 176.117 0.004 0.000 1.160 201 I CA 1.423 62.805 61.300 0.137 0.000 1.445 201 I CB -0.248 37.753 38.000 0.002 0.000 1.086 201 I HN 0.776 nan 8.210 nan 0.000 0.433 202 A N 0.207 123.024 122.820 -0.006 0.000 1.902 202 A HA -0.246 4.074 4.320 0.000 0.000 0.217 202 A C 2.167 179.727 177.584 -0.041 0.000 1.181 202 A CA 1.766 53.789 52.037 -0.023 0.000 0.623 202 A CB -0.600 18.391 19.000 -0.014 0.000 0.818 202 A HN 0.520 nan 8.150 nan 0.000 0.443 203 E N -0.379 119.789 120.200 -0.053 0.000 2.031 203 E HA -0.134 4.216 4.350 0.000 0.000 0.193 203 E C 2.371 178.899 176.600 -0.120 0.000 0.994 203 E CA 1.031 57.385 56.400 -0.077 0.000 0.800 203 E CB -0.285 29.365 29.700 -0.083 0.000 0.752 203 E HN 0.597 nan 8.360 nan 0.000 0.447 204 A N 1.338 124.035 122.820 -0.205 0.000 1.883 204 A HA -0.217 4.103 4.320 0.000 0.000 0.217 204 A C 2.385 179.905 177.584 -0.107 0.000 1.186 204 A CA 1.998 53.883 52.037 -0.252 0.000 0.624 204 A CB -0.843 17.887 19.000 -0.451 0.000 0.822 204 A HN 0.340 nan 8.150 nan 0.000 0.444 205 A N -0.674 122.107 122.820 -0.065 0.000 1.908 205 A HA -0.164 4.156 4.320 0.000 0.000 0.218 205 A C 2.460 180.025 177.584 -0.033 0.000 1.181 205 A CA 2.395 54.412 52.037 -0.034 0.000 0.627 205 A CB -1.198 17.785 19.000 -0.028 0.000 0.818 205 A HN 0.700 nan 8.150 nan 0.000 0.445 206 S N -0.670 115.007 115.700 -0.039 0.000 2.380 206 S HA -0.170 4.300 4.470 0.000 0.000 0.229 206 S C 2.044 176.629 174.600 -0.026 0.000 1.050 206 S CA 2.410 60.592 58.200 -0.030 0.000 1.100 206 S CB -0.881 62.299 63.200 -0.033 0.000 0.984 206 S HN 0.776 nan 8.310 nan 0.000 0.434 207 G N 0.919 109.699 108.800 -0.034 0.000 2.394 207 G HA2 -0.019 3.941 3.960 0.000 0.000 0.215 207 G HA3 -0.019 3.941 3.960 0.000 0.000 0.215 207 G C 1.491 176.383 174.900 -0.013 0.000 1.165 207 G CA 0.762 45.848 45.100 -0.023 0.000 0.784 207 G HN 0.583 nan 8.290 nan 0.000 0.535 208 I N 1.236 121.797 120.570 -0.016 0.000 2.264 208 I HA -0.173 3.997 4.170 0.000 0.000 0.248 208 I C 2.220 178.338 176.117 0.001 0.000 1.111 208 I CA 1.212 62.511 61.300 -0.002 0.000 1.382 208 I CB -0.228 37.773 38.000 0.002 0.000 1.060 208 I HN 0.077 nan 8.210 nan 0.000 0.418 209 D N 1.188 121.585 120.400 -0.005 0.000 2.097 209 D HA -0.168 4.472 4.640 0.000 0.000 0.195 209 D C 2.168 178.469 176.300 0.001 0.000 0.989 209 D CA 1.281 55.280 54.000 -0.003 0.000 0.827 209 D CB -0.214 40.582 40.800 -0.007 0.000 0.966 209 D HN 0.327 nan 8.370 nan 0.000 0.456 210 K N 0.387 120.787 120.400 -0.001 0.000 2.063 210 K HA -0.111 4.209 4.320 0.000 0.000 0.208 210 K C 2.294 178.899 176.600 0.008 0.000 1.048 210 K CA 0.445 56.733 56.287 0.002 0.000 0.928 210 K CB -0.261 32.239 32.500 -0.001 0.000 0.713 210 K HN 0.110 nan 8.250 nan 0.000 0.442 211 L N 0.901 122.131 121.223 0.011 0.000 1.994 211 L HA -0.210 4.130 4.340 0.000 0.000 0.208 211 L C 2.147 179.031 176.870 0.024 0.000 1.071 211 L CA 1.248 56.101 54.840 0.022 0.000 0.745 211 L CB -0.202 41.874 42.059 0.028 0.000 0.892 211 L HN -0.063 nan 8.230 nan 0.000 0.431 212 V N -0.717 119.208 119.914 0.019 0.000 2.343 212 V HA -0.290 3.830 4.120 0.000 0.000 0.247 212 V C 2.644 178.748 176.094 0.017 0.000 1.051 212 V CA 2.002 64.313 62.300 0.019 0.000 1.036 212 V CB -0.509 31.322 31.823 0.013 0.000 0.654 212 V HN 0.470 nan 8.190 nan 0.000 0.451 213 S N -0.620 115.087 115.700 0.012 0.000 2.370 213 S HA -0.240 4.231 4.470 0.000 0.000 0.226 213 S C 2.161 176.768 174.600 0.013 0.000 1.033 213 S CA 1.832 60.038 58.200 0.010 0.000 1.011 213 S CB -0.335 62.868 63.200 0.006 0.000 0.852 213 S HN 0.462 nan 8.310 nan 0.000 0.457 214 R N 1.288 121.797 120.500 0.015 0.000 2.090 214 R HA 0.080 4.420 4.340 0.000 0.000 0.228 214 R C 1.952 178.266 176.300 0.023 0.000 1.110 214 R CA 1.153 57.263 56.100 0.017 0.000 0.973 214 R CB -1.038 29.272 30.300 0.016 0.000 0.869 214 R HN 0.271 nan 8.270 nan 0.000 0.440 215 V N 0.806 120.738 119.914 0.031 0.000 2.343 215 V HA -0.214 3.906 4.120 0.000 0.000 0.247 215 V C 2.301 178.414 176.094 0.033 0.000 1.051 215 V CA 1.754 64.078 62.300 0.040 0.000 1.036 215 V CB -0.432 31.421 31.823 0.050 0.000 0.654 215 V HN 0.277 nan 8.190 nan 0.000 0.451 216 L N -0.716 120.523 121.223 0.026 0.000 2.046 216 L HA -0.141 4.199 4.340 0.000 0.000 0.208 216 L C 2.479 179.359 176.870 0.017 0.000 1.077 216 L CA 1.065 55.918 54.840 0.021 0.000 0.747 216 L CB -0.602 41.467 42.059 0.016 0.000 0.896 216 L HN 0.200 nan 8.230 nan 0.000 0.432 217 V N 0.278 120.201 119.914 0.014 0.000 2.261 217 V HA -0.299 3.821 4.120 0.000 0.000 0.246 217 V C 2.405 178.506 176.094 0.011 0.000 1.047 217 V CA 1.704 64.010 62.300 0.010 0.000 1.015 217 V CB -0.365 31.462 31.823 0.008 0.000 0.642 217 V HN 0.351 nan 8.190 nan 0.000 0.446 218 L N -0.297 120.934 121.223 0.014 0.000 2.187 218 L HA -0.055 4.285 4.340 0.000 0.000 0.213 218 L C 1.606 178.485 176.870 0.015 0.000 1.100 218 L CA 0.820 55.668 54.840 0.014 0.000 0.765 218 L CB -0.662 41.409 42.059 0.020 0.000 0.904 218 L HN 0.393 nan 8.230 nan 0.000 0.437 219 A N 0.000 122.832 122.820 0.020 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 52.050 52.037 0.022 0.000 0.836 219 A CB 0.000 19.017 19.000 0.029 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486