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 1shu_1_X DATA FIRST_RESID 38 DATA SEQUENCE ScRRAFDLYF VLDKSGSVAN NWIEIYNFVQ QLAERFVSPE MRLSFIVFSS DATA SEQUENCE QATIILPLTG DRGKISKGLE DLKRVSPVGE TYIHEGLKLA NEQIQKAGGL DATA SEQUENCE KTSSIIIALT DGKLDGLVPS YAEKEAKISR SLGASVYCVG VLDFEQAQLE DATA SEQUENCE RIADSKEQVF PVKGGFQALK GIINSILAQS c 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 38 S HA 0.000 nan 4.470 nan 0.000 0.327 38 S C 0.000 174.610 174.600 0.016 0.000 1.055 38 S CA 0.000 58.206 58.200 0.011 0.000 1.107 38 S CB 0.000 63.200 63.200 0.000 0.000 0.593 39 c N 1.468 120.083 118.600 0.024 0.000 2.689 39 c HA 0.783 5.351 4.570 -0.004 0.000 0.409 39 c C 0.333 174.428 174.090 0.010 0.000 1.293 39 c CA -0.426 55.928 56.329 0.041 0.000 2.136 39 c CB -0.809 41.731 42.510 0.051 0.000 2.719 39 c HN 0.846 nan 8.230 nan 0.000 0.644 40 R N 1.320 121.829 120.500 0.014 0.000 2.854 40 R HA 0.508 4.845 4.340 -0.004 0.000 0.271 40 R C 0.739 177.005 176.300 -0.056 0.000 0.996 40 R CA -0.807 55.222 56.100 -0.119 0.000 0.961 40 R CB 1.650 31.727 30.300 -0.373 0.000 1.182 40 R HN 0.758 nan 8.270 nan 0.000 0.479 41 R N 0.095 120.520 120.500 -0.126 0.000 2.287 41 R HA 0.291 4.628 4.340 -0.004 0.000 0.197 41 R C -0.079 176.170 176.300 -0.085 0.000 0.900 41 R CA 0.112 56.204 56.100 -0.014 0.000 1.052 41 R CB 1.115 31.418 30.300 0.005 0.000 1.117 41 R HN 0.485 nan 8.270 nan 0.000 0.568 42 A N 1.482 124.121 122.820 -0.302 0.000 2.260 42 A HA 0.620 4.938 4.320 -0.004 0.000 0.308 42 A C -0.978 176.282 177.584 -0.539 0.000 1.254 42 A CA -0.156 51.727 52.037 -0.258 0.000 0.874 42 A CB 0.100 18.989 19.000 -0.186 0.000 1.153 42 A HN 0.074 nan 8.150 nan 0.000 0.527 43 F N 0.928 120.819 119.950 -0.099 0.000 2.565 43 F HA 0.422 4.946 4.527 -0.004 0.000 0.313 43 F C -0.510 175.212 175.800 -0.131 0.000 1.091 43 F CA -0.621 57.307 58.000 -0.120 0.000 0.915 43 F CB 2.537 41.416 39.000 -0.202 0.000 1.208 43 F HN 0.423 nan 8.300 nan 0.000 0.453 44 D N 3.666 124.103 120.400 0.062 0.000 2.381 44 D HA 0.429 5.067 4.640 -0.004 0.000 0.235 44 D C -0.739 175.475 176.300 -0.143 0.000 1.068 44 D CA -0.123 53.825 54.000 -0.086 0.000 0.832 44 D CB 1.785 42.551 40.800 -0.056 0.000 1.101 44 D HN 0.321 nan 8.370 nan 0.000 0.515 45 L N 2.865 123.932 121.223 -0.261 0.000 2.280 45 L HA 0.364 4.701 4.340 -0.004 0.000 0.287 45 L C -0.724 175.919 176.870 -0.379 0.000 1.023 45 L CA -0.898 53.774 54.840 -0.280 0.000 0.819 45 L CB 0.530 42.422 42.059 -0.279 0.000 1.212 45 L HN 0.236 nan 8.230 nan 0.000 0.420 46 Y N 2.861 123.097 120.300 -0.106 0.000 2.434 46 Y HA 0.364 4.912 4.550 -0.004 0.000 0.341 46 Y C -0.158 175.732 175.900 -0.017 0.000 0.965 46 Y CA -0.433 57.683 58.100 0.027 0.000 1.205 46 Y CB 0.701 39.194 38.460 0.055 0.000 1.121 46 Y HN 0.330 nan 8.280 nan 0.000 0.507 47 F N 2.860 123.011 119.950 0.335 0.000 2.421 47 F HA 0.383 4.907 4.527 -0.004 0.000 0.358 47 F C -0.031 175.955 175.800 0.311 0.000 1.115 47 F CA -0.772 57.409 58.000 0.301 0.000 1.160 47 F CB 0.668 39.841 39.000 0.289 0.000 1.123 47 F HN 0.080 nan 8.300 nan 0.000 0.508 48 V N 6.269 126.429 119.914 0.411 0.000 2.293 48 V HA 0.329 4.446 4.120 -0.004 0.000 0.275 48 V C -0.189 176.187 176.094 0.471 0.000 1.021 48 V CA -0.607 61.941 62.300 0.413 0.000 0.815 48 V CB 0.881 32.886 31.823 0.304 0.000 1.025 48 V HN 0.524 nan 8.190 nan 0.000 0.448 49 L N 3.691 125.173 121.223 0.432 0.000 2.305 49 L HA 0.535 4.872 4.340 -0.004 0.000 0.284 49 L C 0.006 176.830 176.870 -0.078 0.000 1.013 49 L CA -0.593 54.404 54.840 0.261 0.000 0.819 49 L CB 1.730 43.958 42.059 0.281 0.000 1.227 49 L HN 0.445 nan 8.230 nan 0.000 0.417 50 D N 4.008 124.248 120.400 -0.268 0.000 2.358 50 D HA 0.019 4.657 4.640 -0.004 0.000 0.258 50 D C 0.288 176.435 176.300 -0.254 0.000 1.223 50 D CA 0.075 53.603 54.000 -0.786 0.000 0.886 50 D CB 0.945 41.602 40.800 -0.238 0.000 1.120 50 D HN 0.585 nan 8.370 nan 0.000 0.482 51 K N 1.038 121.184 120.400 -0.424 0.000 2.726 51 K HA 0.210 4.527 4.320 -0.004 0.000 0.209 51 K C 0.281 176.718 176.600 -0.271 0.000 1.082 51 K CA -0.789 55.304 56.287 -0.323 0.000 1.081 51 K CB 0.205 32.404 32.500 -0.503 0.000 0.830 51 K HN 0.186 nan 8.250 nan 0.000 0.470 52 S N -0.797 114.770 115.700 -0.222 0.000 2.614 52 S HA 0.241 4.709 4.470 -0.004 0.000 0.265 52 S C 1.456 176.006 174.600 -0.083 0.000 1.303 52 S CA -0.231 57.890 58.200 -0.132 0.000 1.000 52 S CB 1.152 64.313 63.200 -0.066 0.000 0.935 52 S HN 0.331 nan 8.310 nan 0.000 0.551 53 G N 0.840 109.602 108.800 -0.064 0.000 2.450 53 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.220 53 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.220 53 G C 1.614 176.508 174.900 -0.011 0.000 1.130 53 G CA 0.982 46.057 45.100 -0.042 0.000 0.760 53 G HN 1.088 nan 8.290 nan 0.000 0.557 54 S N 0.393 116.096 115.700 0.006 0.000 2.419 54 S HA -0.098 4.370 4.470 -0.004 0.000 0.233 54 S C 2.063 176.687 174.600 0.041 0.000 1.016 54 S CA 1.503 59.720 58.200 0.028 0.000 0.974 54 S CB -0.349 62.878 63.200 0.045 0.000 0.786 54 S HN 0.804 nan 8.310 nan 0.000 0.492 55 V N -1.892 118.048 119.914 0.043 0.000 3.542 55 V HA 0.693 4.811 4.120 -0.004 0.000 0.296 55 V C 2.095 178.247 176.094 0.097 0.000 1.364 55 V CA 0.104 62.450 62.300 0.077 0.000 1.118 55 V CB -0.885 30.999 31.823 0.102 0.000 0.972 55 V HN 0.431 nan 8.190 nan 0.000 0.430 56 A N 1.727 124.578 122.820 0.052 0.000 1.908 56 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 56 A C 1.956 179.591 177.584 0.085 0.000 1.181 56 A CA 2.469 54.532 52.037 0.044 0.000 0.627 56 A CB -1.023 17.972 19.000 -0.008 0.000 0.818 56 A HN 0.700 nan 8.150 nan 0.000 0.445 57 N N -0.590 118.149 118.700 0.066 0.000 2.512 57 N HA -0.060 4.678 4.740 -0.004 0.000 0.183 57 N C 0.018 175.574 175.510 0.077 0.000 1.073 57 N CA 0.709 53.796 53.050 0.061 0.000 0.911 57 N CB -0.017 38.494 38.487 0.040 0.000 0.964 57 N HN 0.508 nan 8.380 nan 0.000 0.447 58 N N -0.693 118.067 118.700 0.100 0.000 2.282 58 N HA 0.034 4.772 4.740 -0.004 0.000 0.240 58 N C 0.301 175.873 175.510 0.104 0.000 1.182 58 N CA -0.377 52.720 53.050 0.080 0.000 0.874 58 N CB 0.066 38.586 38.487 0.053 0.000 1.126 58 N HN 0.312 nan 8.380 nan 0.000 0.516 59 W N 0.791 122.082 121.300 -0.015 0.000 2.363 59 W HA -0.126 4.532 4.660 -0.005 0.000 0.296 59 W C 1.362 177.894 176.519 0.022 0.000 1.212 59 W CA 0.646 57.983 57.345 -0.013 0.000 1.260 59 W CB -0.071 29.370 29.460 -0.032 0.000 1.131 59 W HN 0.137 nan 8.180 nan 0.000 0.530 60 I N 1.985 122.535 120.570 -0.033 0.000 2.194 60 I HA -0.317 3.850 4.170 -0.004 0.000 0.246 60 I C 2.244 178.288 176.117 -0.122 0.000 1.093 60 I CA 2.050 63.304 61.300 -0.077 0.000 1.355 60 I CB -0.687 37.315 38.000 0.003 0.000 1.046 60 I HN 0.025 nan 8.210 nan 0.000 0.413 61 E N 0.056 120.187 120.200 -0.114 0.000 2.110 61 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 61 E C 2.332 178.822 176.600 -0.183 0.000 0.988 61 E CA 1.686 58.017 56.400 -0.116 0.000 0.804 61 E CB -0.195 29.456 29.700 -0.083 0.000 0.745 61 E HN 0.552 nan 8.360 nan 0.000 0.458 62 I N 0.256 120.635 120.570 -0.318 0.000 2.163 62 I HA -0.283 3.885 4.170 -0.004 0.000 0.240 62 I C 2.472 178.284 176.117 -0.509 0.000 1.081 62 I CA 1.120 62.161 61.300 -0.431 0.000 1.353 62 I CB -0.371 37.252 38.000 -0.630 0.000 1.054 62 I HN 0.120 nan 8.210 nan 0.000 0.407 63 Y N 2.453 122.250 120.300 -0.838 0.000 2.114 63 Y HA -0.333 4.214 4.550 -0.004 0.000 0.282 63 Y C 2.418 178.091 175.900 -0.379 0.000 1.165 63 Y CA 1.917 59.628 58.100 -0.648 0.000 1.148 63 Y CB -0.438 37.664 38.460 -0.596 0.000 0.972 63 Y HN 0.183 nan 8.280 nan 0.000 0.504 64 N N -0.064 118.447 118.700 -0.314 0.000 2.166 64 N HA -0.221 4.517 4.740 -0.004 0.000 0.186 64 N C 1.774 177.098 175.510 -0.311 0.000 1.019 64 N CA 1.605 54.486 53.050 -0.281 0.000 0.856 64 N CB -0.982 37.442 38.487 -0.106 0.000 0.993 64 N HN 0.510 nan 8.380 nan 0.000 0.426 65 F N 1.588 121.323 119.950 -0.357 0.000 2.102 65 F HA -0.162 4.364 4.527 -0.003 0.000 0.298 65 F C 2.110 177.710 175.800 -0.334 0.000 1.105 65 F CA 1.020 58.848 58.000 -0.287 0.000 1.239 65 F CB -0.311 38.559 39.000 -0.217 0.000 0.991 65 F HN -0.207 nan 8.300 nan 0.000 0.474 66 V N 0.669 120.345 119.914 -0.397 0.000 2.295 66 V HA -0.300 3.818 4.120 -0.004 0.000 0.246 66 V C 2.485 178.123 176.094 -0.761 0.000 1.049 66 V CA 2.184 64.042 62.300 -0.737 0.000 1.024 66 V CB -0.874 30.372 31.823 -0.961 0.000 0.648 66 V HN 0.444 nan 8.190 nan 0.000 0.447 67 Q N 0.068 119.399 119.800 -0.783 0.000 2.084 67 Q HA -0.251 4.087 4.340 -0.004 0.000 0.202 67 Q C 2.281 178.044 176.000 -0.395 0.000 0.978 67 Q CA 1.967 57.410 55.803 -0.600 0.000 0.844 67 Q CB -0.160 28.165 28.738 -0.689 0.000 0.898 67 Q HN 0.723 nan 8.270 nan 0.000 0.426 68 Q N -0.167 119.389 119.800 -0.406 0.000 2.124 68 Q HA -0.143 4.195 4.340 -0.004 0.000 0.202 68 Q C 2.125 177.923 176.000 -0.335 0.000 0.977 68 Q CA 1.134 56.743 55.803 -0.323 0.000 0.850 68 Q CB -0.004 28.553 28.738 -0.302 0.000 0.901 68 Q HN 0.220 nan 8.270 nan 0.000 0.429 69 L N 0.275 121.245 121.223 -0.421 0.000 2.109 69 L HA -0.022 4.315 4.340 -0.004 0.000 0.207 69 L C 2.119 178.962 176.870 -0.044 0.000 1.086 69 L CA 1.578 56.268 54.840 -0.249 0.000 0.760 69 L CB -0.642 41.295 42.059 -0.203 0.000 0.910 69 L HN 0.106 nan 8.230 nan 0.000 0.437 70 A N -0.876 121.897 122.820 -0.080 0.000 1.908 70 A HA -0.281 4.037 4.320 -0.004 0.000 0.218 70 A C 2.315 179.886 177.584 -0.022 0.000 1.181 70 A CA 1.897 53.943 52.037 0.014 0.000 0.627 70 A CB -0.655 18.332 19.000 -0.022 0.000 0.818 70 A HN 0.574 nan 8.150 nan 0.000 0.445 71 E N -0.725 119.411 120.200 -0.106 0.000 2.072 71 E HA -0.250 4.098 4.350 -0.004 0.000 0.191 71 E C 2.233 178.746 176.600 -0.144 0.000 0.985 71 E CA 1.270 57.605 56.400 -0.109 0.000 0.801 71 E CB -0.060 29.562 29.700 -0.129 0.000 0.750 71 E HN 0.418 nan 8.360 nan 0.000 0.452 72 R N -0.185 120.171 120.500 -0.241 0.000 2.081 72 R HA -0.055 4.282 4.340 -0.004 0.000 0.235 72 R C -0.178 175.833 176.300 -0.481 0.000 1.131 72 R CA 1.137 56.971 56.100 -0.443 0.000 0.960 72 R CB -0.229 29.650 30.300 -0.701 0.000 0.856 72 R HN 0.041 nan 8.270 nan 0.000 0.436 73 F N -0.045 119.873 119.950 -0.053 0.000 2.307 73 F HA 0.310 4.834 4.527 -0.004 0.000 0.369 73 F C 0.484 176.275 175.800 -0.014 0.000 1.076 73 F CA -0.842 57.138 58.000 -0.034 0.000 1.149 73 F CB 1.910 40.888 39.000 -0.037 0.000 1.410 73 F HN -0.287 nan 8.300 nan 0.000 0.481 74 V N 0.549 120.547 119.914 0.140 0.000 3.661 74 V HA 0.023 4.141 4.120 -0.004 0.000 0.271 74 V C 1.186 177.324 176.094 0.073 0.000 1.315 74 V CA 0.184 62.532 62.300 0.079 0.000 1.072 74 V CB 0.305 32.146 31.823 0.030 0.000 0.830 74 V HN 0.641 nan 8.190 nan 0.000 0.443 75 S N 1.529 117.287 115.700 0.097 0.000 2.558 75 S HA 0.028 4.495 4.470 -0.004 0.000 0.287 75 S C -1.052 173.579 174.600 0.051 0.000 1.321 75 S CA -0.465 57.778 58.200 0.072 0.000 1.048 75 S CB 1.032 64.287 63.200 0.091 0.000 0.844 75 S HN 0.203 nan 8.310 nan 0.000 0.512 76 P HA 0.023 nan 4.420 nan 0.000 0.221 76 P C 0.759 178.065 177.300 0.010 0.000 1.150 76 P CA 0.849 63.959 63.100 0.015 0.000 0.800 76 P CB 0.060 31.765 31.700 0.009 0.000 0.787 77 E N -1.129 119.082 120.200 0.018 0.000 2.478 77 E HA -0.011 4.337 4.350 -0.004 0.000 0.198 77 E C 0.193 176.808 176.600 0.025 0.000 1.046 77 E CA 0.482 56.888 56.400 0.011 0.000 0.870 77 E CB -0.180 29.527 29.700 0.011 0.000 0.818 77 E HN 0.198 nan 8.360 nan 0.000 0.527 78 M N 1.629 121.251 119.600 0.038 0.000 2.365 78 M HA 0.230 4.707 4.480 -0.004 0.000 0.350 78 M C -0.348 175.952 176.300 0.000 0.000 1.274 78 M CA 0.184 55.499 55.300 0.026 0.000 1.252 78 M CB 0.434 33.057 32.600 0.038 0.000 1.297 78 M HN -0.190 nan 8.290 nan 0.000 0.438 79 R N 2.596 123.076 120.500 -0.035 0.000 2.404 79 R HA 0.772 5.110 4.340 -0.004 0.000 0.291 79 R C -0.566 175.665 176.300 -0.115 0.000 1.025 79 R CA -0.538 55.517 56.100 -0.075 0.000 0.991 79 R CB 1.418 31.660 30.300 -0.095 0.000 1.053 79 R HN 0.566 nan 8.270 nan 0.000 0.479 80 L N 0.558 121.708 121.223 -0.122 0.000 2.342 80 L HA 0.522 4.860 4.340 -0.004 0.000 0.271 80 L C -0.036 176.681 176.870 -0.255 0.000 1.008 80 L CA -0.767 54.007 54.840 -0.110 0.000 0.818 80 L CB 2.021 44.071 42.059 -0.014 0.000 1.296 80 L HN 0.519 nan 8.230 nan 0.000 0.427 81 S N 1.284 116.879 115.700 -0.176 0.000 2.538 81 S HA 0.752 5.220 4.470 -0.004 0.000 0.288 81 S C -1.287 173.471 174.600 0.264 0.000 1.108 81 S CA -0.468 57.671 58.200 -0.102 0.000 0.971 81 S CB 0.847 64.041 63.200 -0.010 0.000 1.041 81 S HN 0.294 nan 8.310 nan 0.000 0.483 82 F N 4.032 124.109 119.950 0.210 0.000 2.444 82 F HA 0.626 5.150 4.527 -0.004 0.000 0.342 82 F C 0.108 176.046 175.800 0.231 0.000 1.121 82 F CA -1.467 56.674 58.000 0.235 0.000 0.997 82 F CB 0.974 40.059 39.000 0.141 0.000 1.130 82 F HN 0.382 nan 8.300 nan 0.000 0.454 83 I N 3.935 124.784 120.570 0.465 0.000 2.498 83 I HA 0.574 4.742 4.170 -0.004 0.000 0.290 83 I C -0.717 175.610 176.117 0.350 0.000 1.032 83 I CA -1.139 60.374 61.300 0.355 0.000 1.073 83 I CB 2.170 40.369 38.000 0.330 0.000 1.251 83 I HN 0.404 nan 8.210 nan 0.000 0.426 84 V N 3.450 123.531 119.914 0.279 0.000 2.815 84 V HA 0.771 4.888 4.120 -0.004 0.000 0.314 84 V C -0.928 175.311 176.094 0.241 0.000 1.064 84 V CA -0.709 61.719 62.300 0.214 0.000 0.952 84 V CB 1.724 33.612 31.823 0.108 0.000 1.020 84 V HN 0.644 nan 8.190 nan 0.000 0.439 85 F N 1.785 121.789 119.950 0.091 0.000 2.608 85 F HA 0.935 5.459 4.527 -0.005 0.000 0.309 85 F C 0.045 175.851 175.800 0.010 0.000 1.103 85 F CA 0.219 58.251 58.000 0.053 0.000 0.954 85 F CB 1.403 40.451 39.000 0.080 0.000 1.267 85 F HN 0.827 nan 8.300 nan 0.000 0.444 86 S N 0.707 116.449 115.700 0.070 0.000 3.962 86 S HA 0.224 4.691 4.470 -0.004 0.000 0.175 86 S C 0.917 175.404 174.600 -0.189 0.000 1.091 86 S CA 0.394 58.557 58.200 -0.061 0.000 1.174 86 S CB -0.161 62.947 63.200 -0.152 0.000 1.845 86 S HN 1.012 nan 8.310 nan 0.000 0.835 87 S N 2.117 117.643 115.700 -0.290 0.000 2.593 87 S HA 0.285 4.753 4.470 -0.004 0.000 0.217 87 S C 0.553 175.161 174.600 0.012 0.000 0.966 87 S CA -0.134 57.782 58.200 -0.473 0.000 0.914 87 S CB -0.552 62.502 63.200 -0.244 0.000 0.776 87 S HN 0.821 nan 8.310 nan 0.000 0.523 88 Q N -0.051 119.783 119.800 0.056 0.000 2.534 88 Q HA 0.774 5.111 4.340 -0.004 0.000 0.290 88 Q C -1.749 174.324 176.000 0.123 0.000 0.991 88 Q CA -1.055 54.818 55.803 0.117 0.000 0.783 88 Q CB 1.353 30.137 28.738 0.076 0.000 1.470 88 Q HN 0.171 nan 8.270 nan 0.000 0.406 89 A N 0.609 123.498 122.820 0.116 0.000 2.401 89 A HA 0.912 5.229 4.320 -0.004 0.000 0.310 89 A C -0.681 176.967 177.584 0.106 0.000 1.075 89 A CA -0.124 52.000 52.037 0.145 0.000 0.746 89 A CB 1.819 20.906 19.000 0.145 0.000 1.277 89 A HN 1.002 nan 8.150 nan 0.000 0.425 90 T N -1.132 113.496 114.554 0.123 0.000 2.923 90 T HA 0.606 4.954 4.350 -0.004 0.000 0.311 90 T C -0.691 174.091 174.700 0.138 0.000 1.183 90 T CA -0.383 61.780 62.100 0.105 0.000 1.020 90 T CB 0.738 69.655 68.868 0.081 0.000 1.165 90 T HN 0.462 nan 8.240 nan 0.000 0.482 91 I N 4.087 124.732 120.570 0.124 0.000 2.329 91 I HA 0.119 4.287 4.170 -0.004 0.000 0.295 91 I C 1.193 177.393 176.117 0.138 0.000 1.109 91 I CA -0.712 60.675 61.300 0.145 0.000 1.297 91 I CB 0.298 38.369 38.000 0.119 0.000 1.433 91 I HN 0.627 nan 8.210 nan 0.000 0.509 92 I N 5.699 126.379 120.570 0.183 0.000 2.233 92 I HA -0.099 4.069 4.170 -0.004 0.000 0.243 92 I C 0.816 177.022 176.117 0.148 0.000 1.093 92 I CA 1.413 62.823 61.300 0.183 0.000 1.380 92 I CB -0.312 37.846 38.000 0.262 0.000 1.067 92 I HN 0.400 nan 8.210 nan 0.000 0.413 93 L N 2.455 123.757 121.223 0.131 0.000 2.353 93 L HA 0.515 4.853 4.340 -0.004 0.000 0.270 93 L C -2.688 174.159 176.870 -0.038 0.000 1.003 93 L CA -1.765 53.053 54.840 -0.037 0.000 0.862 93 L CB 1.422 43.272 42.059 -0.349 0.000 1.221 93 L HN -0.211 nan 8.230 nan 0.000 0.430 94 P HA 0.026 nan 4.420 nan 0.000 0.267 94 P C -0.674 176.599 177.300 -0.045 0.000 1.200 94 P CA -0.343 62.764 63.100 0.011 0.000 0.772 94 P CB 0.444 32.155 31.700 0.018 0.000 0.855 95 L N 3.249 124.461 121.223 -0.019 0.000 2.667 95 L HA 0.144 4.481 4.340 -0.004 0.000 0.278 95 L C 0.243 177.062 176.870 -0.086 0.000 1.217 95 L CA 1.821 56.606 54.840 -0.091 0.000 0.935 95 L CB -0.851 41.180 42.059 -0.047 0.000 1.193 95 L HN 0.415 nan 8.230 nan 0.000 0.493 96 T N 2.518 117.000 114.554 -0.121 0.000 2.886 96 T HA 0.556 4.904 4.350 -0.004 0.000 0.330 96 T C 0.448 175.096 174.700 -0.085 0.000 1.488 96 T CA -0.155 61.892 62.100 -0.089 0.000 1.054 96 T CB 1.158 69.975 68.868 -0.085 0.000 1.348 96 T HN 0.652 nan 8.240 nan 0.000 0.489 97 G N 1.176 109.944 108.800 -0.053 0.000 3.126 97 G HA2 0.208 4.166 3.960 -0.004 0.000 0.224 97 G HA3 0.208 4.166 3.960 -0.004 0.000 0.224 97 G C 0.140 175.024 174.900 -0.026 0.000 1.142 97 G CA -0.127 44.952 45.100 -0.034 0.000 0.759 97 G HN 0.734 nan 8.290 nan 0.000 0.550 98 D N -0.042 120.339 120.400 -0.033 0.000 2.339 98 D HA 0.278 4.916 4.640 -0.004 0.000 0.256 98 D C 1.669 177.956 176.300 -0.023 0.000 1.214 98 D CA -0.335 53.652 54.000 -0.022 0.000 0.877 98 D CB 0.816 41.604 40.800 -0.021 0.000 1.111 98 D HN -0.145 nan 8.370 nan 0.000 0.478 99 R N 2.600 123.095 120.500 -0.009 0.000 2.189 99 R HA 0.110 4.447 4.340 -0.004 0.000 0.218 99 R C 2.145 178.447 176.300 0.004 0.000 1.074 99 R CA 0.936 57.035 56.100 -0.002 0.000 0.991 99 R CB -0.408 29.896 30.300 0.006 0.000 0.883 99 R HN 0.614 nan 8.270 nan 0.000 0.457 100 G N 0.514 109.315 108.800 0.002 0.000 2.404 100 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.215 100 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.215 100 G C 1.190 176.096 174.900 0.009 0.000 1.174 100 G CA 0.509 45.614 45.100 0.008 0.000 0.780 100 G HN 0.284 nan 8.290 nan 0.000 0.537 101 K N -0.161 120.236 120.400 -0.005 0.000 2.097 101 K HA 0.032 4.350 4.320 -0.004 0.000 0.206 101 K C 2.414 179.001 176.600 -0.021 0.000 1.049 101 K CA 0.893 57.171 56.287 -0.014 0.000 0.933 101 K CB -0.223 32.256 32.500 -0.035 0.000 0.717 101 K HN 0.316 nan 8.250 nan 0.000 0.442 102 I N 0.389 120.938 120.570 -0.035 0.000 2.252 102 I HA -0.280 3.887 4.170 -0.004 0.000 0.245 102 I C 2.552 178.724 176.117 0.091 0.000 1.102 102 I CA 0.889 62.172 61.300 -0.030 0.000 1.385 102 I CB -0.222 37.759 38.000 -0.031 0.000 1.064 102 I HN 0.128 nan 8.210 nan 0.000 0.414 103 S N 0.613 116.353 115.700 0.068 0.000 2.370 103 S HA -0.263 4.205 4.470 -0.004 0.000 0.226 103 S C 2.078 176.743 174.600 0.108 0.000 1.033 103 S CA 1.865 60.116 58.200 0.084 0.000 1.011 103 S CB -0.119 63.111 63.200 0.051 0.000 0.852 103 S HN 0.221 nan 8.310 nan 0.000 0.457 104 K N 0.945 121.398 120.400 0.089 0.000 2.103 104 K HA 0.135 4.453 4.320 -0.004 0.000 0.204 104 K C 1.993 178.678 176.600 0.141 0.000 1.052 104 K CA 1.574 57.915 56.287 0.090 0.000 0.945 104 K CB -1.237 31.298 32.500 0.058 0.000 0.722 104 K HN 0.326 nan 8.250 nan 0.000 0.443 105 G N 0.894 109.803 108.800 0.181 0.000 2.418 105 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.217 105 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.217 105 G C 1.514 176.684 174.900 0.449 0.000 1.158 105 G CA 0.988 46.286 45.100 0.330 0.000 0.771 105 G HN 0.301 nan 8.290 nan 0.000 0.545 106 L N 0.015 121.481 121.223 0.404 0.000 2.056 106 L HA -0.040 4.298 4.340 -0.004 0.000 0.207 106 L C 2.905 179.948 176.870 0.289 0.000 1.078 106 L CA 1.188 56.207 54.840 0.298 0.000 0.749 106 L CB -0.392 41.794 42.059 0.212 0.000 0.901 106 L HN 0.282 nan 8.230 nan 0.000 0.433 107 E N 0.053 120.364 120.200 0.185 0.000 2.058 107 E HA -0.242 4.106 4.350 -0.004 0.000 0.194 107 E C 1.754 178.407 176.600 0.088 0.000 0.997 107 E CA 1.487 57.948 56.400 0.102 0.000 0.801 107 E CB -0.108 29.637 29.700 0.075 0.000 0.746 107 E HN 0.476 nan 8.360 nan 0.000 0.450 108 D N 0.700 121.176 120.400 0.126 0.000 2.117 108 D HA -0.135 4.502 4.640 -0.004 0.000 0.197 108 D C 2.044 178.429 176.300 0.143 0.000 0.987 108 D CA 0.815 54.885 54.000 0.117 0.000 0.829 108 D CB -0.221 40.663 40.800 0.140 0.000 0.961 108 D HN 0.152 nan 8.370 nan 0.000 0.460 109 L N 0.319 121.675 121.223 0.221 0.000 2.141 109 L HA -0.111 4.227 4.340 -0.004 0.000 0.209 109 L C 2.379 179.467 176.870 0.363 0.000 1.094 109 L CA 0.859 55.901 54.840 0.336 0.000 0.763 109 L CB -0.209 42.035 42.059 0.310 0.000 0.908 109 L HN -0.014 nan 8.230 nan 0.000 0.437 110 K N 0.368 120.807 120.400 0.066 0.000 2.148 110 K HA -0.128 4.190 4.320 -0.004 0.000 0.204 110 K C 1.901 178.476 176.600 -0.042 0.000 1.050 110 K CA 1.079 57.197 56.287 -0.282 0.000 0.942 110 K CB 0.144 32.350 32.500 -0.489 0.000 0.724 110 K HN 0.196 nan 8.250 nan 0.000 0.446 111 R N 0.076 120.570 120.500 -0.010 0.000 2.310 111 R HA 0.112 4.450 4.340 -0.004 0.000 0.202 111 R C -0.111 176.123 176.300 -0.111 0.000 0.933 111 R CA -0.266 55.806 56.100 -0.046 0.000 1.054 111 R CB 0.531 30.809 30.300 -0.037 0.000 0.985 111 R HN -0.076 nan 8.270 nan 0.000 0.489 112 V N 0.781 120.594 119.914 -0.167 0.000 2.740 112 V HA -0.039 4.079 4.120 -0.004 0.000 0.303 112 V C 0.465 176.209 176.094 -0.583 0.000 1.054 112 V CA 0.537 62.566 62.300 -0.452 0.000 1.106 112 V CB 1.584 32.929 31.823 -0.797 0.000 0.957 112 V HN 0.063 nan 8.190 nan 0.000 0.486 113 S N 6.312 121.744 115.700 -0.445 0.000 2.516 113 S HA 0.485 4.953 4.470 -0.004 0.000 0.268 113 S C -2.380 172.010 174.600 -0.350 0.000 1.251 113 S CA -1.289 56.704 58.200 -0.344 0.000 1.153 113 S CB 0.649 63.729 63.200 -0.200 0.000 1.009 113 S HN 0.622 nan 8.310 nan 0.000 0.479 114 P HA 0.355 nan 4.420 nan 0.000 0.271 114 P C -0.954 176.237 177.300 -0.182 0.000 1.216 114 P CA -0.255 62.657 63.100 -0.314 0.000 0.776 114 P CB 0.955 32.504 31.700 -0.252 0.000 0.881 115 V N 1.403 121.221 119.914 -0.161 0.000 3.236 115 V HA 0.676 4.793 4.120 -0.004 0.000 0.287 115 V C -0.131 175.897 176.094 -0.109 0.000 1.491 115 V CA 0.602 62.835 62.300 -0.112 0.000 1.037 115 V CB 1.466 33.228 31.823 -0.102 0.000 1.160 115 V HN 0.972 nan 8.190 nan 0.000 0.453 116 G N 3.915 112.665 108.800 -0.084 0.000 2.681 116 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.220 116 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.220 116 G C -0.364 174.472 174.900 -0.107 0.000 1.353 116 G CA 0.359 45.404 45.100 -0.092 0.000 0.872 116 G HN 1.024 nan 8.290 nan 0.000 0.557 117 E N -1.067 119.028 120.200 -0.175 0.000 2.622 117 E HA 0.570 4.918 4.350 -0.004 0.000 0.255 117 E C -0.038 176.425 176.600 -0.229 0.000 1.313 117 E CA 0.091 56.373 56.400 -0.196 0.000 1.011 117 E CB 0.565 30.129 29.700 -0.227 0.000 1.173 117 E HN 0.397 nan 8.360 nan 0.000 0.601 118 T N 1.773 116.295 114.554 -0.053 0.000 3.327 118 T HA 0.207 4.554 4.350 -0.004 0.000 0.373 118 T C -1.243 173.755 174.700 0.497 0.000 1.589 118 T CA -0.440 61.804 62.100 0.240 0.000 1.497 118 T CB -0.246 68.776 68.868 0.258 0.000 1.032 118 T HN 0.240 nan 8.240 nan 0.000 0.640 119 Y N 2.137 122.689 120.300 0.421 0.000 2.817 119 Y HA 0.384 4.931 4.550 -0.005 0.000 0.339 119 Y C 1.303 177.224 175.900 0.034 0.000 1.281 119 Y CA -2.366 55.959 58.100 0.374 0.000 1.564 119 Y CB -0.771 37.886 38.460 0.329 0.000 1.628 119 Y HN 0.545 nan 8.280 nan 0.000 0.489 120 I N 1.184 121.739 120.570 -0.025 0.000 2.335 120 I HA -0.335 3.832 4.170 -0.004 0.000 0.251 120 I C 2.602 178.490 176.117 -0.383 0.000 1.129 120 I CA 1.333 62.112 61.300 -0.868 0.000 1.402 120 I CB 0.059 37.805 38.000 -0.423 0.000 1.069 120 I HN 0.566 nan 8.210 nan 0.000 0.424 121 H N 0.507 119.480 119.070 -0.161 0.000 2.387 121 H HA -0.189 4.365 4.556 -0.002 0.000 0.299 121 H C 1.635 176.910 175.328 -0.089 0.000 1.099 121 H CA 1.733 57.736 56.048 -0.074 0.000 1.315 121 H CB -1.044 28.745 29.762 0.044 0.000 1.380 121 H HN 0.504 nan 8.280 nan 0.000 0.513 122 E N 0.576 120.382 120.200 -0.657 0.000 2.106 122 E HA -0.048 4.300 4.350 -0.004 0.000 0.192 122 E C 2.604 179.105 176.600 -0.164 0.000 0.984 122 E CA 0.721 56.895 56.400 -0.378 0.000 0.806 122 E CB -0.171 29.366 29.700 -0.271 0.000 0.750 122 E HN 0.667 nan 8.360 nan 0.000 0.458 123 G N 1.388 110.075 108.800 -0.187 0.000 2.402 123 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.216 123 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.216 123 G C 1.605 176.482 174.900 -0.039 0.000 1.162 123 G CA 0.312 45.391 45.100 -0.034 0.000 0.777 123 G HN 0.067 nan 8.290 nan 0.000 0.539 124 L N 0.148 121.305 121.223 -0.111 0.000 2.083 124 L HA -0.057 4.281 4.340 -0.004 0.000 0.209 124 L C 2.780 179.611 176.870 -0.064 0.000 1.083 124 L CA 1.545 56.348 54.840 -0.061 0.000 0.752 124 L CB -0.281 41.747 42.059 -0.052 0.000 0.899 124 L HN 0.221 nan 8.230 nan 0.000 0.433 125 K N 0.538 120.893 120.400 -0.076 0.000 2.147 125 K HA -0.146 4.172 4.320 -0.004 0.000 0.205 125 K C 2.078 178.642 176.600 -0.060 0.000 1.049 125 K CA 1.059 57.304 56.287 -0.071 0.000 0.936 125 K CB 0.010 32.459 32.500 -0.085 0.000 0.722 125 K HN 0.255 nan 8.250 nan 0.000 0.446 126 L N 0.113 121.315 121.223 -0.035 0.000 2.156 126 L HA -0.077 4.260 4.340 -0.004 0.000 0.208 126 L C 2.550 179.400 176.870 -0.034 0.000 1.095 126 L CA 0.897 55.734 54.840 -0.004 0.000 0.770 126 L CB -0.492 41.597 42.059 0.051 0.000 0.914 126 L HN 0.260 nan 8.230 nan 0.000 0.439 127 A N 0.560 123.333 122.820 -0.077 0.000 1.873 127 A HA -0.201 4.117 4.320 -0.004 0.000 0.215 127 A C 2.031 179.379 177.584 -0.393 0.000 1.186 127 A CA 1.777 53.637 52.037 -0.295 0.000 0.616 127 A CB -0.535 18.323 19.000 -0.237 0.000 0.823 127 A HN 0.403 nan 8.150 nan 0.000 0.442 128 N N 0.177 118.745 118.700 -0.220 0.000 2.149 128 N HA -0.152 4.585 4.740 -0.004 0.000 0.188 128 N C 1.602 177.035 175.510 -0.128 0.000 1.019 128 N CA 1.610 54.559 53.050 -0.167 0.000 0.857 128 N CB -0.432 37.995 38.487 -0.100 0.000 0.997 128 N HN 0.688 nan 8.380 nan 0.000 0.426 129 E N 0.764 120.907 120.200 -0.095 0.000 2.072 129 E HA -0.134 4.214 4.350 -0.004 0.000 0.191 129 E C 1.918 178.493 176.600 -0.041 0.000 0.985 129 E CA 0.798 57.166 56.400 -0.053 0.000 0.801 129 E CB -0.064 29.618 29.700 -0.030 0.000 0.750 129 E HN 0.477 nan 8.360 nan 0.000 0.452 130 Q N 0.254 120.024 119.800 -0.051 0.000 2.119 130 Q HA -0.120 4.218 4.340 -0.004 0.000 0.201 130 Q C 2.248 178.259 176.000 0.019 0.000 0.972 130 Q CA 0.927 56.745 55.803 0.026 0.000 0.847 130 Q CB -0.035 28.805 28.738 0.169 0.000 0.903 130 Q HN 0.336 nan 8.270 nan 0.000 0.433 131 I N 0.547 121.044 120.570 -0.122 0.000 2.202 131 I HA -0.298 3.870 4.170 -0.004 0.000 0.242 131 I C 2.604 178.710 176.117 -0.018 0.000 1.091 131 I CA 1.178 62.440 61.300 -0.065 0.000 1.368 131 I CB -0.208 37.688 38.000 -0.173 0.000 1.058 131 I HN 0.254 nan 8.210 nan 0.000 0.410 132 Q N 1.015 120.793 119.800 -0.038 0.000 2.135 132 Q HA -0.285 4.053 4.340 -0.004 0.000 0.204 132 Q C 2.209 178.207 176.000 -0.003 0.000 0.981 132 Q CA 1.795 57.586 55.803 -0.020 0.000 0.856 132 Q CB -0.012 28.710 28.738 -0.026 0.000 0.902 132 Q HN 0.331 nan 8.270 nan 0.000 0.425 133 K N -0.924 119.480 120.400 0.006 0.000 2.296 133 K HA -0.007 4.310 4.320 -0.004 0.000 0.200 133 K C 1.459 178.074 176.600 0.024 0.000 1.048 133 K CA 0.846 57.142 56.287 0.015 0.000 0.966 133 K CB 0.060 32.572 32.500 0.022 0.000 0.754 133 K HN 0.195 nan 8.250 nan 0.000 0.466 134 A N -0.092 122.750 122.820 0.037 0.000 2.178 134 A HA 0.230 4.548 4.320 -0.004 0.000 0.211 134 A C 1.344 178.942 177.584 0.025 0.000 1.157 134 A CA 0.859 52.922 52.037 0.043 0.000 0.780 134 A CB 0.078 19.127 19.000 0.081 0.000 0.828 134 A HN 0.517 nan 8.150 nan 0.000 0.476 135 G N -3.389 105.421 108.800 0.016 0.000 2.613 135 G HA2 0.350 4.308 3.960 -0.004 0.000 0.199 135 G HA3 0.350 4.308 3.960 -0.004 0.000 0.199 135 G C 1.352 176.253 174.900 0.002 0.000 0.991 135 G CA 0.699 45.802 45.100 0.006 0.000 0.756 135 G HN 1.904 nan 8.290 nan 0.000 0.515 136 G N 0.620 109.421 108.800 0.003 0.000 2.602 136 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.310 136 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.310 136 G C 1.221 176.120 174.900 -0.001 0.000 1.183 136 G CA 0.800 45.897 45.100 -0.004 0.000 0.979 136 G HN 1.152 nan 8.290 nan 0.000 0.545 137 L N 1.453 122.673 121.223 -0.004 0.000 2.456 137 L HA 0.037 4.374 4.340 -0.004 0.000 0.224 137 L C 2.482 179.348 176.870 -0.006 0.000 1.148 137 L CA 1.280 56.117 54.840 -0.004 0.000 0.825 137 L CB -0.235 41.821 42.059 -0.005 0.000 0.937 137 L HN 0.306 nan 8.230 nan 0.000 0.450 138 K N -0.386 120.010 120.400 -0.007 0.000 2.459 138 K HA 0.059 4.377 4.320 -0.004 0.000 0.193 138 K C 1.031 177.620 176.600 -0.019 0.000 1.030 138 K CA 0.352 56.631 56.287 -0.013 0.000 1.026 138 K CB -0.549 31.944 32.500 -0.012 0.000 0.809 138 K HN 0.372 nan 8.250 nan 0.000 0.504 139 T N -2.149 112.400 114.554 -0.008 0.000 2.881 139 T HA 0.258 4.606 4.350 -0.004 0.000 0.278 139 T C 0.222 174.908 174.700 -0.023 0.000 0.982 139 T CA -0.719 61.377 62.100 -0.007 0.000 0.989 139 T CB 1.814 70.702 68.868 0.033 0.000 1.058 139 T HN -0.108 nan 8.240 nan 0.000 0.529 140 S N 1.048 116.718 115.700 -0.049 0.000 2.475 140 S HA 0.509 4.977 4.470 -0.004 0.000 0.249 140 S C -0.711 173.922 174.600 0.056 0.000 1.298 140 S CA -0.698 57.459 58.200 -0.071 0.000 1.125 140 S CB -0.798 62.220 63.200 -0.303 0.000 1.054 140 S HN 0.695 nan 8.310 nan 0.000 0.484 141 S N 4.386 120.162 115.700 0.127 0.000 2.482 141 S HA 0.640 5.108 4.470 -0.004 0.000 0.303 141 S C -0.645 174.090 174.600 0.226 0.000 1.091 141 S CA -0.613 57.717 58.200 0.216 0.000 1.057 141 S CB 1.040 64.368 63.200 0.212 0.000 1.031 141 S HN 0.692 nan 8.310 nan 0.000 0.485 142 I N 3.363 124.084 120.570 0.252 0.000 2.466 142 I HA 0.466 4.633 4.170 -0.004 0.000 0.289 142 I C -0.976 175.269 176.117 0.213 0.000 1.026 142 I CA -0.567 60.863 61.300 0.217 0.000 1.078 142 I CB 1.625 39.694 38.000 0.114 0.000 1.249 142 I HN 0.446 nan 8.210 nan 0.000 0.429 143 I N 6.915 127.611 120.570 0.211 0.000 2.377 143 I HA 0.441 4.609 4.170 -0.004 0.000 0.293 143 I C -0.512 175.699 176.117 0.156 0.000 0.987 143 I CA -0.507 60.895 61.300 0.170 0.000 1.185 143 I CB 1.766 39.842 38.000 0.127 0.000 1.341 143 I HN 0.351 nan 8.210 nan 0.000 0.455 144 I N 6.021 126.621 120.570 0.050 0.000 2.411 144 I HA 0.455 4.623 4.170 -0.004 0.000 0.284 144 I C 0.045 176.241 176.117 0.132 0.000 1.012 144 I CA -0.494 60.846 61.300 0.066 0.000 1.119 144 I CB 1.642 39.599 38.000 -0.072 0.000 1.261 144 I HN 0.563 nan 8.210 nan 0.000 0.448 145 A N 7.878 130.783 122.820 0.140 0.000 2.260 145 A HA 0.664 4.981 4.320 -0.004 0.000 0.308 145 A C -0.546 177.097 177.584 0.099 0.000 1.254 145 A CA -0.407 51.728 52.037 0.164 0.000 0.874 145 A CB 0.545 19.635 19.000 0.150 0.000 1.153 145 A HN 0.595 nan 8.150 nan 0.000 0.527 146 L N 2.948 124.244 121.223 0.121 0.000 2.280 146 L HA 0.649 4.987 4.340 -0.004 0.000 0.287 146 L C 0.316 177.226 176.870 0.066 0.000 1.023 146 L CA 0.353 55.190 54.840 -0.004 0.000 0.819 146 L CB 0.603 42.631 42.059 -0.053 0.000 1.212 146 L HN 0.900 nan 8.230 nan 0.000 0.420 147 T N 0.450 115.020 114.554 0.025 0.000 2.775 147 T HA 0.180 4.527 4.350 -0.004 0.000 0.320 147 T C 0.007 174.744 174.700 0.062 0.000 1.597 147 T CA -0.468 61.694 62.100 0.103 0.000 1.022 147 T CB 1.368 70.384 68.868 0.247 0.000 1.485 147 T HN 0.665 nan 8.240 nan 0.000 0.494 148 D N 0.511 120.981 120.400 0.118 0.000 2.349 148 D HA 0.230 4.868 4.640 -0.004 0.000 0.224 148 D C 1.568 177.986 176.300 0.196 0.000 1.029 148 D CA 0.984 55.084 54.000 0.167 0.000 0.879 148 D CB -0.542 40.349 40.800 0.152 0.000 0.906 148 D HN 1.242 nan 8.370 nan 0.000 0.528 149 G N 0.541 109.443 108.800 0.171 0.000 2.187 149 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.261 149 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.261 149 G C 0.042 175.025 174.900 0.138 0.000 1.000 149 G CA 0.306 45.502 45.100 0.160 0.000 0.718 149 G HN 0.463 nan 8.290 nan 0.000 0.519 150 K N 0.468 120.950 120.400 0.137 0.000 2.206 150 K HA 0.499 4.817 4.320 -0.004 0.000 0.268 150 K C 0.544 177.210 176.600 0.110 0.000 1.111 150 K CA -0.162 56.189 56.287 0.107 0.000 0.955 150 K CB 0.418 32.975 32.500 0.095 0.000 1.406 150 K HN 0.314 nan 8.250 nan 0.000 0.427 151 L N 1.372 122.650 121.223 0.091 0.000 2.334 151 L HA 0.443 4.780 4.340 -0.004 0.000 0.272 151 L C -0.259 176.643 176.870 0.054 0.000 1.020 151 L CA -0.994 53.899 54.840 0.089 0.000 0.812 151 L CB 1.489 43.587 42.059 0.065 0.000 1.264 151 L HN 0.440 nan 8.230 nan 0.000 0.439 152 D N 0.007 120.442 120.400 0.059 0.000 2.342 152 D HA 0.600 5.237 4.640 -0.004 0.000 0.243 152 D C 0.533 176.823 176.300 -0.018 0.000 1.019 152 D CA 0.777 54.799 54.000 0.037 0.000 0.864 152 D CB 1.967 42.817 40.800 0.084 0.000 1.315 152 D HN 0.717 nan 8.370 nan 0.000 0.468 153 G N 1.880 110.657 108.800 -0.037 0.000 2.660 153 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.321 153 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.321 153 G C 0.908 175.701 174.900 -0.178 0.000 1.246 153 G CA 0.612 45.663 45.100 -0.083 0.000 1.000 153 G HN 0.604 nan 8.290 nan 0.000 0.550 154 L N 1.213 122.256 121.223 -0.300 0.000 2.591 154 L HA 0.133 4.470 4.340 -0.004 0.000 0.228 154 L C 2.851 179.186 176.870 -0.892 0.000 1.133 154 L CA 0.209 54.706 54.840 -0.572 0.000 0.880 154 L CB -0.053 41.587 42.059 -0.699 0.000 1.033 154 L HN 0.344 nan 8.230 nan 0.000 0.450 155 V N 0.759 120.336 119.914 -0.561 0.000 2.332 155 V HA -0.178 3.940 4.120 -0.004 0.000 0.248 155 V C -0.095 175.821 176.094 -0.298 0.000 1.055 155 V CA 1.954 63.989 62.300 -0.441 0.000 1.038 155 V CB -1.450 30.310 31.823 -0.105 0.000 0.651 155 V HN 0.368 nan 8.190 nan 0.000 0.450 156 P HA -0.192 nan 4.420 nan 0.000 0.216 156 P C 2.146 179.361 177.300 -0.141 0.000 1.153 156 P CA 2.208 65.235 63.100 -0.122 0.000 0.858 156 P CB -0.131 31.514 31.700 -0.092 0.000 0.789 157 S N -1.742 113.816 115.700 -0.238 0.000 2.359 157 S HA -0.217 4.251 4.470 -0.004 0.000 0.224 157 S C 1.888 176.446 174.600 -0.069 0.000 1.035 157 S CA 1.319 59.411 58.200 -0.181 0.000 1.018 157 S CB -1.083 61.963 63.200 -0.256 0.000 0.876 157 S HN -0.002 nan 8.310 nan 0.000 0.448 158 Y N 1.692 121.904 120.300 -0.145 0.000 2.200 158 Y HA 0.190 4.739 4.550 -0.001 0.000 0.290 158 Y C 2.866 178.741 175.900 -0.041 0.000 1.137 158 Y CA 0.126 58.145 58.100 -0.136 0.000 1.163 158 Y CB -1.473 36.752 38.460 -0.392 0.000 0.988 158 Y HN 0.372 nan 8.280 nan 0.000 0.518 159 A N 0.183 123.059 122.820 0.093 0.000 1.898 159 A HA -0.173 4.145 4.320 -0.004 0.000 0.216 159 A C 2.124 179.737 177.584 0.049 0.000 1.181 159 A CA 1.666 53.754 52.037 0.085 0.000 0.620 159 A CB -0.616 18.411 19.000 0.044 0.000 0.819 159 A HN 0.491 nan 8.150 nan 0.000 0.442 160 E N -0.497 119.718 120.200 0.025 0.000 2.072 160 E HA -0.178 4.169 4.350 -0.004 0.000 0.191 160 E C 2.080 178.693 176.600 0.021 0.000 0.985 160 E CA 1.275 57.683 56.400 0.013 0.000 0.801 160 E CB -0.106 29.593 29.700 -0.003 0.000 0.750 160 E HN 0.641 nan 8.360 nan 0.000 0.452 161 K N 0.985 121.408 120.400 0.038 0.000 2.057 161 K HA -0.227 4.090 4.320 -0.004 0.000 0.207 161 K C 2.065 178.685 176.600 0.033 0.000 1.049 161 K CA 1.434 57.744 56.287 0.039 0.000 0.931 161 K CB 0.107 32.644 32.500 0.061 0.000 0.714 161 K HN -0.109 nan 8.250 nan 0.000 0.440 162 E N 0.210 120.438 120.200 0.048 0.000 2.107 162 E HA -0.048 4.299 4.350 -0.004 0.000 0.191 162 E C 1.555 178.160 176.600 0.008 0.000 0.982 162 E CA 1.233 57.650 56.400 0.028 0.000 0.809 162 E CB -0.080 29.646 29.700 0.044 0.000 0.756 162 E HN 0.399 nan 8.360 nan 0.000 0.459 163 A N 0.628 123.456 122.820 0.012 0.000 1.969 163 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 163 A C 2.098 179.680 177.584 -0.003 0.000 1.169 163 A CA 1.653 53.691 52.037 0.003 0.000 0.635 163 A CB -0.455 18.549 19.000 0.006 0.000 0.810 163 A HN 0.212 nan 8.150 nan 0.000 0.445 164 K N -0.097 120.303 120.400 0.000 0.000 2.057 164 K HA -0.060 4.258 4.320 -0.004 0.000 0.206 164 K C 1.693 178.289 176.600 -0.006 0.000 1.050 164 K CA 1.453 57.737 56.287 -0.003 0.000 0.935 164 K CB -0.330 32.170 32.500 -0.001 0.000 0.715 164 K HN 0.468 nan 8.250 nan 0.000 0.439 165 I N 0.870 121.436 120.570 -0.006 0.000 2.208 165 I HA -0.303 3.865 4.170 -0.004 0.000 0.245 165 I C 2.206 178.311 176.117 -0.020 0.000 1.097 165 I CA 1.206 62.498 61.300 -0.013 0.000 1.363 165 I CB -0.265 37.726 38.000 -0.015 0.000 1.051 165 I HN 0.155 nan 8.210 nan 0.000 0.413 166 S N 0.458 116.144 115.700 -0.023 0.000 2.365 166 S HA -0.230 4.238 4.470 -0.004 0.000 0.225 166 S C 2.073 176.663 174.600 -0.016 0.000 1.039 166 S CA 1.450 59.632 58.200 -0.029 0.000 1.033 166 S CB -0.375 62.810 63.200 -0.024 0.000 0.887 166 S HN 0.383 nan 8.310 nan 0.000 0.447 167 R N 1.126 121.619 120.500 -0.011 0.000 2.096 167 R HA -0.065 4.273 4.340 -0.004 0.000 0.235 167 R C 2.775 179.071 176.300 -0.007 0.000 1.127 167 R CA 1.468 57.564 56.100 -0.008 0.000 0.968 167 R CB -0.487 29.806 30.300 -0.011 0.000 0.861 167 R HN 0.576 nan 8.270 nan 0.000 0.440 168 S N 0.774 116.469 115.700 -0.009 0.000 2.419 168 S HA -0.073 4.395 4.470 -0.004 0.000 0.233 168 S C 1.804 176.398 174.600 -0.009 0.000 1.016 168 S CA 0.879 59.074 58.200 -0.009 0.000 0.974 168 S CB -0.220 62.975 63.200 -0.010 0.000 0.786 168 S HN 0.267 nan 8.310 nan 0.000 0.492 169 L N 0.839 122.054 121.223 -0.013 0.000 2.599 169 L HA 0.318 4.655 4.340 -0.004 0.000 0.230 169 L C 1.907 178.775 176.870 -0.004 0.000 1.141 169 L CA 0.375 55.206 54.840 -0.014 0.000 0.877 169 L CB -0.635 41.408 42.059 -0.027 0.000 1.009 169 L HN 0.619 nan 8.230 nan 0.000 0.447 170 G N -0.095 108.706 108.800 0.001 0.000 2.157 170 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.239 170 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.239 170 G C 0.355 175.271 174.900 0.027 0.000 0.982 170 G CA -0.015 45.091 45.100 0.011 0.000 0.650 170 G HN 0.484 nan 8.290 nan 0.000 0.527 171 A N -0.234 122.601 122.820 0.025 0.000 2.304 171 A HA 0.819 5.136 4.320 -0.004 0.000 0.271 171 A C 0.652 178.267 177.584 0.053 0.000 1.091 171 A CA 0.834 52.903 52.037 0.052 0.000 0.812 171 A CB 1.145 20.165 19.000 0.032 0.000 1.056 171 A HN 1.534 nan 8.150 nan 0.000 0.489 172 S N 0.238 115.995 115.700 0.094 0.000 2.454 172 S HA 0.558 5.025 4.470 -0.004 0.000 0.306 172 S C -0.781 173.874 174.600 0.092 0.000 1.100 172 S CA -0.531 57.704 58.200 0.057 0.000 1.087 172 S CB 0.671 63.926 63.200 0.092 0.000 1.019 172 S HN 0.724 nan 8.310 nan 0.000 0.480 173 V N 6.128 126.036 119.914 -0.011 0.000 2.398 173 V HA 0.487 4.604 4.120 -0.004 0.000 0.286 173 V C -1.186 174.882 176.094 -0.043 0.000 1.026 173 V CA -0.580 61.747 62.300 0.046 0.000 0.868 173 V CB 0.530 32.365 31.823 0.020 0.000 0.982 173 V HN 0.852 nan 8.190 nan 0.000 0.443 174 Y N 2.267 122.599 120.300 0.052 0.000 2.487 174 Y HA 0.674 5.222 4.550 -0.004 0.000 0.337 174 Y C 0.234 176.164 175.900 0.049 0.000 1.076 174 Y CA -0.839 57.307 58.100 0.077 0.000 1.115 174 Y CB 1.885 40.415 38.460 0.118 0.000 1.235 174 Y HN 0.556 nan 8.280 nan 0.000 0.468 175 C N 2.028 121.440 119.300 0.187 0.000 2.441 175 C HA 0.735 5.193 4.460 -0.004 0.000 0.318 175 C C -0.642 174.345 174.990 -0.006 0.000 1.222 175 C CA -1.081 57.974 59.018 0.063 0.000 1.474 175 C CB 0.967 28.710 27.740 0.006 0.000 2.125 175 C HN 0.552 nan 8.230 nan 0.000 0.479 176 V N 2.977 122.809 119.914 -0.136 0.000 2.378 176 V HA 0.659 4.777 4.120 -0.004 0.000 0.288 176 V C 0.663 176.509 176.094 -0.414 0.000 1.016 176 V CA -0.063 62.057 62.300 -0.299 0.000 0.840 176 V CB 1.444 32.932 31.823 -0.557 0.000 0.994 176 V HN 1.085 nan 8.190 nan 0.000 0.431 177 G N 3.716 112.091 108.800 -0.708 0.000 2.356 177 G HA2 0.565 4.522 3.960 -0.004 0.000 0.298 177 G HA3 0.565 4.522 3.960 -0.004 0.000 0.298 177 G C -0.712 173.906 174.900 -0.469 0.000 1.145 177 G CA -0.294 44.171 45.100 -1.058 0.000 0.850 177 G HN 0.541 nan 8.290 nan 0.000 0.487 178 V N 3.624 123.470 119.914 -0.112 0.000 2.581 178 V HA 0.557 4.674 4.120 -0.004 0.000 0.303 178 V C 0.962 177.172 176.094 0.193 0.000 1.041 178 V CA -0.474 61.851 62.300 0.042 0.000 0.907 178 V CB 0.768 32.595 31.823 0.007 0.000 0.994 178 V HN 0.963 nan 8.190 nan 0.000 0.442 179 L N 1.488 122.809 121.223 0.164 0.000 7.382 179 L HA -0.209 4.129 4.340 -0.004 0.000 0.055 179 L C 0.412 177.383 176.870 0.168 0.000 1.434 179 L CA 1.355 56.279 54.840 0.139 0.000 1.563 179 L CB -0.463 41.655 42.059 0.097 0.000 2.813 179 L HN 1.019 nan 8.230 nan 0.000 1.135 180 D N 1.380 121.828 120.400 0.079 0.000 2.619 180 D HA 0.305 4.943 4.640 -0.004 0.000 0.224 180 D C -0.096 176.191 176.300 -0.020 0.000 1.133 180 D CA -0.248 53.739 54.000 -0.022 0.000 1.017 180 D CB -0.818 39.962 40.800 -0.032 0.000 1.077 180 D HN 0.358 nan 8.370 nan 0.000 0.503 181 F N -0.678 119.281 119.950 0.015 0.000 2.444 181 F HA 0.341 4.866 4.527 -0.004 0.000 0.331 181 F C 0.603 176.413 175.800 0.017 0.000 1.167 181 F CA -0.878 57.134 58.000 0.020 0.000 1.262 181 F CB 0.593 39.606 39.000 0.021 0.000 1.196 181 F HN -0.196 nan 8.300 nan 0.000 0.583 182 E N 2.452 122.797 120.200 0.240 0.000 1.865 182 E HA -0.020 4.327 4.350 -0.004 0.000 0.269 182 E C 0.806 177.531 176.600 0.208 0.000 1.177 182 E CA 0.083 56.562 56.400 0.130 0.000 0.932 182 E CB 1.091 30.856 29.700 0.109 0.000 1.066 182 E HN 0.835 nan 8.360 nan 0.000 0.405 183 Q N 3.696 123.561 119.800 0.110 0.000 2.030 183 Q HA -0.206 4.132 4.340 -0.004 0.000 0.204 183 Q C 1.775 177.845 176.000 0.116 0.000 0.986 183 Q CA 2.392 58.299 55.803 0.173 0.000 0.843 183 Q CB -0.099 28.649 28.738 0.017 0.000 0.904 183 Q HN 0.556 nan 8.270 nan 0.000 0.420 184 A N -0.181 122.672 122.820 0.055 0.000 1.902 184 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 184 A C 2.080 179.689 177.584 0.041 0.000 1.181 184 A CA 1.733 53.791 52.037 0.034 0.000 0.623 184 A CB -0.836 18.172 19.000 0.013 0.000 0.818 184 A HN 0.523 nan 8.150 nan 0.000 0.443 185 Q N 0.107 119.940 119.800 0.055 0.000 2.084 185 Q HA -0.080 4.258 4.340 -0.004 0.000 0.202 185 Q C 1.809 177.843 176.000 0.058 0.000 0.978 185 Q CA 1.720 57.553 55.803 0.051 0.000 0.844 185 Q CB -0.500 28.274 28.738 0.060 0.000 0.898 185 Q HN 0.660 nan 8.270 nan 0.000 0.426 186 L N -0.084 121.191 121.223 0.087 0.000 2.141 186 L HA -0.127 4.211 4.340 -0.004 0.000 0.209 186 L C 2.220 179.109 176.870 0.032 0.000 1.094 186 L CA 1.357 56.235 54.840 0.064 0.000 0.763 186 L CB -0.461 41.640 42.059 0.070 0.000 0.908 186 L HN 0.327 nan 8.230 nan 0.000 0.437 187 E N 0.039 120.258 120.200 0.032 0.000 2.153 187 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 187 E C 2.314 178.910 176.600 -0.007 0.000 0.988 187 E CA 0.839 57.240 56.400 0.001 0.000 0.811 187 E CB 0.023 29.725 29.700 0.002 0.000 0.746 187 E HN 0.424 nan 8.360 nan 0.000 0.466 188 R N 0.190 120.692 120.500 0.003 0.000 2.115 188 R HA -0.019 4.318 4.340 -0.004 0.000 0.226 188 R C 2.300 178.598 176.300 -0.003 0.000 1.100 188 R CA 0.804 56.903 56.100 -0.002 0.000 0.980 188 R CB -0.092 30.209 30.300 0.000 0.000 0.875 188 R HN 0.200 nan 8.270 nan 0.000 0.445 189 I N 0.892 121.466 120.570 0.005 0.000 2.277 189 I HA -0.094 4.074 4.170 -0.004 0.000 0.243 189 I C 1.358 177.473 176.117 -0.003 0.000 1.094 189 I CA 0.214 61.519 61.300 0.008 0.000 1.393 189 I CB -0.310 37.704 38.000 0.022 0.000 1.078 189 I HN 0.074 nan 8.210 nan 0.000 0.417 190 A N 0.891 123.704 122.820 -0.011 0.000 2.366 190 A HA -0.045 4.273 4.320 -0.004 0.000 0.250 190 A C 0.906 178.449 177.584 -0.068 0.000 1.099 190 A CA -0.006 52.006 52.037 -0.042 0.000 0.794 190 A CB 0.062 19.030 19.000 -0.053 0.000 1.056 190 A HN 0.247 nan 8.150 nan 0.000 0.499 191 D N -0.591 119.737 120.400 -0.119 0.000 2.178 191 D HA 0.030 4.668 4.640 -0.004 0.000 0.201 191 D C 0.935 177.183 176.300 -0.087 0.000 0.980 191 D CA 1.962 55.898 54.000 -0.106 0.000 0.842 191 D CB -0.049 40.663 40.800 -0.147 0.000 0.948 191 D HN 0.691 nan 8.370 nan 0.000 0.472 192 S N -1.809 113.830 115.700 -0.101 0.000 2.655 192 S HA 0.195 4.663 4.470 -0.004 0.000 0.266 192 S C 0.418 174.965 174.600 -0.089 0.000 1.149 192 S CA -0.729 57.424 58.200 -0.078 0.000 0.818 192 S CB 1.278 64.435 63.200 -0.072 0.000 1.130 192 S HN 0.020 nan 8.310 nan 0.000 0.476 193 K N 0.193 120.549 120.400 -0.074 0.000 2.360 193 K HA 0.019 4.337 4.320 -0.004 0.000 0.201 193 K C 0.877 177.389 176.600 -0.145 0.000 1.046 193 K CA 1.496 57.731 56.287 -0.087 0.000 0.945 193 K CB -0.396 32.069 32.500 -0.058 0.000 0.750 193 K HN 0.668 nan 8.250 nan 0.000 0.464 194 E N 0.731 120.850 120.200 -0.135 0.000 2.502 194 E HA -0.049 4.298 4.350 -0.004 0.000 0.194 194 E C 0.410 176.890 176.600 -0.201 0.000 1.062 194 E CA 0.291 56.593 56.400 -0.162 0.000 0.867 194 E CB 0.296 29.953 29.700 -0.071 0.000 0.888 194 E HN 0.391 nan 8.360 nan 0.000 0.510 195 Q N 0.006 119.685 119.800 -0.202 0.000 2.157 195 Q HA 0.151 4.489 4.340 -0.004 0.000 0.229 195 Q C -0.688 175.274 176.000 -0.063 0.000 0.827 195 Q CA 0.005 55.741 55.803 -0.111 0.000 1.055 195 Q CB 1.539 30.053 28.738 -0.374 0.000 1.157 195 Q HN -0.081 nan 8.270 nan 0.000 0.482 196 V N 1.103 120.833 119.914 -0.306 0.000 2.459 196 V HA 0.587 4.705 4.120 -0.004 0.000 0.295 196 V C -0.725 175.064 176.094 -0.508 0.000 1.029 196 V CA -0.623 61.539 62.300 -0.230 0.000 0.874 196 V CB 1.003 32.756 31.823 -0.117 0.000 0.985 196 V HN 0.102 nan 8.190 nan 0.000 0.438 197 F N 4.801 124.721 119.950 -0.049 0.000 2.601 197 F HA 0.606 5.131 4.527 -0.003 0.000 0.309 197 F C -2.454 173.242 175.800 -0.174 0.000 1.089 197 F CA -2.352 55.626 58.000 -0.037 0.000 0.940 197 F CB 2.578 41.574 39.000 -0.007 0.000 1.273 197 F HN 0.286 nan 8.300 nan 0.000 0.450 198 P HA 0.067 nan 4.420 nan 0.000 0.275 198 P C 0.474 177.768 177.300 -0.011 0.000 1.227 198 P CA 0.031 63.168 63.100 0.062 0.000 0.781 198 P CB 2.125 33.995 31.700 0.283 0.000 0.906 199 V N 2.801 122.646 119.914 -0.115 0.000 2.809 199 V HA -0.081 4.036 4.120 -0.004 0.000 0.256 199 V C 1.077 177.135 176.094 -0.060 0.000 1.080 199 V CA 1.557 63.770 62.300 -0.144 0.000 1.102 199 V CB -0.613 31.084 31.823 -0.211 0.000 0.705 199 V HN 0.498 nan 8.190 nan 0.000 0.475 200 K N 0.074 120.471 120.400 -0.004 0.000 2.156 200 K HA 0.554 4.871 4.320 -0.004 0.000 0.271 200 K C -0.027 176.584 176.600 0.018 0.000 0.995 200 K CA 0.469 56.754 56.287 -0.003 0.000 0.890 200 K CB 1.295 33.814 32.500 0.031 0.000 1.073 200 K HN 0.441 nan 8.250 nan 0.000 0.454 201 G N 0.857 109.647 108.800 -0.016 0.000 3.225 201 G HA2 0.120 4.078 3.960 -0.004 0.000 0.686 201 G HA3 0.120 4.078 3.960 -0.004 0.000 0.686 201 G C 0.432 175.371 174.900 0.065 0.000 1.105 201 G CA -0.307 44.811 45.100 0.030 0.000 0.831 201 G HN 0.913 nan 8.290 nan 0.000 0.578 202 G N 1.696 110.568 108.800 0.120 0.000 2.233 202 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.270 202 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.270 202 G C 0.926 176.031 174.900 0.342 0.000 1.011 202 G CA 0.966 46.197 45.100 0.218 0.000 0.762 202 G HN 2.328 nan 8.290 nan 0.000 0.511 203 F N -1.718 118.250 119.950 0.031 0.000 3.100 203 F HA -0.317 4.207 4.527 -0.004 0.000 0.283 203 F C 1.934 177.745 175.800 0.018 0.000 0.900 203 F CA 1.747 59.756 58.000 0.015 0.000 1.010 203 F CB -1.926 37.067 39.000 -0.011 0.000 1.029 203 F HN 0.518 nan 8.300 nan 0.000 0.637 204 Q N -0.157 119.738 119.800 0.159 0.000 2.046 204 Q HA -0.113 4.225 4.340 -0.004 0.000 0.200 204 Q C 2.537 178.553 176.000 0.027 0.000 0.975 204 Q CA 1.667 57.570 55.803 0.167 0.000 0.836 204 Q CB -0.241 28.645 28.738 0.247 0.000 0.896 204 Q HN 0.620 nan 8.270 nan 0.000 0.428 205 A N 0.734 123.549 122.820 -0.008 0.000 1.873 205 A HA -0.126 4.191 4.320 -0.004 0.000 0.215 205 A C 2.090 179.567 177.584 -0.177 0.000 1.186 205 A CA 1.009 52.906 52.037 -0.233 0.000 0.616 205 A CB -0.649 18.338 19.000 -0.022 0.000 0.823 205 A HN 0.258 nan 8.150 nan 0.000 0.442 206 L N -0.739 120.503 121.223 0.032 0.000 2.005 206 L HA -0.190 4.148 4.340 -0.004 0.000 0.207 206 L C 2.658 179.474 176.870 -0.089 0.000 1.072 206 L CA 1.769 56.589 54.840 -0.035 0.000 0.744 206 L CB -0.401 41.642 42.059 -0.026 0.000 0.895 206 L HN 0.331 nan 8.230 nan 0.000 0.433 207 K N -0.274 120.110 120.400 -0.028 0.000 2.032 207 K HA -0.150 4.168 4.320 -0.004 0.000 0.209 207 K C 2.063 178.611 176.600 -0.086 0.000 1.048 207 K CA 1.406 57.675 56.287 -0.030 0.000 0.927 207 K CB -0.482 32.038 32.500 0.033 0.000 0.712 207 K HN 0.418 nan 8.250 nan 0.000 0.441 208 G N 1.039 109.710 108.800 -0.214 0.000 2.402 208 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.216 208 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.216 208 G C 1.487 176.248 174.900 -0.232 0.000 1.162 208 G CA 0.586 45.547 45.100 -0.231 0.000 0.777 208 G HN 0.142 nan 8.290 nan 0.000 0.539 209 I N 0.286 120.605 120.570 -0.418 0.000 2.286 209 I HA -0.032 4.136 4.170 -0.004 0.000 0.245 209 I C 2.604 178.640 176.117 -0.135 0.000 1.104 209 I CA 0.517 61.654 61.300 -0.271 0.000 1.397 209 I CB -0.122 37.685 38.000 -0.322 0.000 1.072 209 I HN 0.122 nan 8.210 nan 0.000 0.417 210 I N 0.999 121.524 120.570 -0.075 0.000 2.163 210 I HA -0.316 3.852 4.170 -0.004 0.000 0.243 210 I C 2.127 178.266 176.117 0.036 0.000 1.085 210 I CA 1.378 62.700 61.300 0.037 0.000 1.347 210 I CB -0.472 37.486 38.000 -0.070 0.000 1.044 210 I HN 0.297 nan 8.210 nan 0.000 0.408 211 N N 0.007 118.711 118.700 0.006 0.000 2.244 211 N HA -0.156 4.581 4.740 -0.004 0.000 0.183 211 N C 1.980 177.523 175.510 0.055 0.000 1.016 211 N CA 1.328 54.398 53.050 0.034 0.000 0.866 211 N CB -0.363 38.147 38.487 0.039 0.000 0.980 211 N HN 0.219 nan 8.380 nan 0.000 0.430 212 S N 0.603 116.348 115.700 0.076 0.000 2.368 212 S HA 0.025 4.492 4.470 -0.004 0.000 0.225 212 S C 1.949 176.577 174.600 0.047 0.000 1.030 212 S CA 0.621 58.897 58.200 0.127 0.000 0.999 212 S CB -0.154 63.217 63.200 0.286 0.000 0.844 212 S HN 0.216 nan 8.310 nan 0.000 0.459 213 I N 1.133 121.658 120.570 -0.076 0.000 2.202 213 I HA -0.147 4.020 4.170 -0.004 0.000 0.242 213 I C 2.192 178.183 176.117 -0.209 0.000 1.091 213 I CA 1.010 62.125 61.300 -0.308 0.000 1.368 213 I CB -0.337 37.325 38.000 -0.563 0.000 1.058 213 I HN 0.297 nan 8.210 nan 0.000 0.410 214 L N 0.572 121.767 121.223 -0.047 0.000 2.131 214 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 214 L C 2.800 179.698 176.870 0.047 0.000 1.092 214 L CA 1.214 56.069 54.840 0.025 0.000 0.759 214 L CB -0.723 41.369 42.059 0.056 0.000 0.903 214 L HN 0.254 nan 8.230 nan 0.000 0.435 215 A N -0.493 122.357 122.820 0.050 0.000 2.019 215 A HA -0.220 4.097 4.320 -0.004 0.000 0.219 215 A C 2.121 179.760 177.584 0.092 0.000 1.164 215 A CA 1.370 53.449 52.037 0.070 0.000 0.644 215 A CB -0.322 18.723 19.000 0.075 0.000 0.805 215 A HN 0.523 nan 8.150 nan 0.000 0.449 216 Q N -0.143 119.728 119.800 0.117 0.000 2.425 216 Q HA 0.141 4.479 4.340 -0.004 0.000 0.204 216 Q C 0.039 176.200 176.000 0.270 0.000 0.933 216 Q CA 0.037 55.962 55.803 0.202 0.000 0.939 216 Q CB 0.289 29.210 28.738 0.305 0.000 1.044 216 Q HN 0.516 nan 8.270 nan 0.000 0.513 217 S N -0.238 115.590 115.700 0.213 0.000 2.654 217 S HA 0.267 4.735 4.470 -0.004 0.000 0.283 217 S C 0.067 174.748 174.600 0.135 0.000 1.180 217 S CA -0.926 57.413 58.200 0.232 0.000 1.021 217 S CB 1.309 64.624 63.200 0.192 0.000 1.018 217 S HN 0.239 nan 8.310 nan 0.000 0.532 218 c N 0.000 118.668 118.600 0.114 0.000 2.653 218 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 218 c CA 0.000 56.372 56.329 0.071 0.000 1.963 218 c CB 0.000 42.540 42.510 0.050 0.000 2.134 218 c HN 0.000 nan 8.230 nan 0.000 0.568