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 3lez_1_A DATA FIRST_RESID 45 DATA SEQUENCE GSEDLKKLEE EFDVRLGVYA IDTGADKEIS YRENERFAYT STFKPLAVGA DATA SEQUENCE VLQTKSDEEL EETITYSEED LVTYSPITEQ HVDEGMTLVE IADAAIRYSD DATA SEQUENCE NTAGNLLLEA MGGPDELETI LRDIGDETIE MDRYETELNE AKPGDIRDTS DATA SEQUENCE TAKAMATTLQ QYVLEDVLDA DRREVLTNML INNTTGDALI RAGVPDGWTV DATA SEQUENCE GDKTGAGGYG TRNDIGIIWP EGDEEPIVIA IMSSRDEEDA DYDDKLIEKA DATA SEQUENCE TEIVLQELRN 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 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 45 G C 0.000 175.069 174.900 0.281 0.000 0.946 45 G CA 0.000 45.229 45.100 0.215 0.000 0.502 46 S N -0.542 115.288 115.700 0.217 0.000 2.561 46 S HA 0.029 4.481 4.470 -0.030 0.000 0.294 46 S C 1.147 175.743 174.600 -0.006 0.000 1.294 46 S CA 1.299 59.544 58.200 0.075 0.000 1.055 46 S CB 1.008 64.216 63.200 0.013 0.000 0.819 46 S HN 0.657 nan 8.310 nan 0.000 0.503 47 E N 2.089 122.281 120.200 -0.012 0.000 2.190 47 E HA -0.074 4.258 4.350 -0.030 0.000 0.191 47 E C 0.822 177.382 176.600 -0.067 0.000 0.978 47 E CA 0.641 57.029 56.400 -0.020 0.000 0.839 47 E CB -0.002 29.702 29.700 0.006 0.000 0.787 47 E HN 0.797 nan 8.360 nan 0.000 0.473 48 D N 0.700 121.058 120.400 -0.070 0.000 2.219 48 D HA -0.109 4.513 4.640 -0.030 0.000 0.205 48 D C 2.025 178.249 176.300 -0.126 0.000 0.970 48 D CA 0.553 54.511 54.000 -0.071 0.000 0.851 48 D CB 0.116 40.887 40.800 -0.049 0.000 0.943 48 D HN 0.284 nan 8.370 nan 0.000 0.488 49 L N 0.665 121.756 121.223 -0.219 0.000 2.093 49 L HA -0.134 4.188 4.340 -0.030 0.000 0.208 49 L C 2.517 179.063 176.870 -0.540 0.000 1.085 49 L CA 0.914 55.526 54.840 -0.380 0.000 0.755 49 L CB -0.269 41.492 42.059 -0.497 0.000 0.904 49 L HN -0.046 nan 8.230 nan 0.000 0.435 50 K N 0.802 120.882 120.400 -0.534 0.000 2.057 50 K HA -0.205 4.097 4.320 -0.030 0.000 0.207 50 K C 2.077 178.624 176.600 -0.089 0.000 1.049 50 K CA 1.401 57.519 56.287 -0.283 0.000 0.931 50 K CB 0.088 32.568 32.500 -0.033 0.000 0.714 50 K HN 0.180 nan 8.250 nan 0.000 0.440 51 K N 0.552 120.909 120.400 -0.071 0.000 2.097 51 K HA -0.122 4.180 4.320 -0.030 0.000 0.206 51 K C 2.097 178.710 176.600 0.021 0.000 1.049 51 K CA 1.291 57.569 56.287 -0.015 0.000 0.933 51 K CB -0.131 32.359 32.500 -0.016 0.000 0.717 51 K HN 0.188 nan 8.250 nan 0.000 0.442 52 L N 1.180 122.416 121.223 0.023 0.000 2.079 52 L HA -0.218 4.104 4.340 -0.030 0.000 0.210 52 L C 2.275 179.269 176.870 0.207 0.000 1.081 52 L CA 1.346 56.276 54.840 0.150 0.000 0.752 52 L CB -0.376 41.727 42.059 0.074 0.000 0.896 52 L HN 0.285 nan 8.230 nan 0.000 0.433 53 E N -0.266 120.000 120.200 0.109 0.000 2.058 53 E HA -0.295 4.037 4.350 -0.030 0.000 0.194 53 E C 2.029 178.712 176.600 0.138 0.000 0.997 53 E CA 1.529 58.018 56.400 0.148 0.000 0.801 53 E CB 0.018 29.811 29.700 0.154 0.000 0.746 53 E HN 0.345 nan 8.360 nan 0.000 0.450 54 E N 1.133 121.387 120.200 0.090 0.000 2.072 54 E HA -0.193 4.139 4.350 -0.030 0.000 0.190 54 E C 1.844 178.453 176.600 0.014 0.000 0.982 54 E CA 1.230 57.661 56.400 0.052 0.000 0.803 54 E CB -0.029 29.688 29.700 0.029 0.000 0.755 54 E HN 0.240 nan 8.360 nan 0.000 0.453 55 E N -1.316 118.879 120.200 -0.008 0.000 2.118 55 E HA -0.184 4.148 4.350 -0.030 0.000 0.195 55 E C 0.845 177.237 176.600 -0.347 0.000 0.992 55 E CA 1.177 57.462 56.400 -0.191 0.000 0.804 55 E CB -0.104 29.459 29.700 -0.229 0.000 0.741 55 E HN 0.351 nan 8.360 nan 0.000 0.458 56 F N -0.021 119.942 119.950 0.022 0.000 2.678 56 F HA 0.172 4.680 4.527 -0.032 0.000 0.305 56 F C 0.133 175.960 175.800 0.046 0.000 1.090 56 F CA 0.128 58.148 58.000 0.033 0.000 1.272 56 F CB 0.647 39.668 39.000 0.035 0.000 1.060 56 F HN -0.106 nan 8.300 nan 0.000 0.576 57 D N 1.446 121.942 120.400 0.161 0.000 2.697 57 D HA -0.158 4.464 4.640 -0.030 0.000 0.238 57 D C -0.621 175.774 176.300 0.158 0.000 1.152 57 D CA 0.876 54.951 54.000 0.126 0.000 0.666 57 D CB -0.785 40.068 40.800 0.088 0.000 1.037 57 D HN 0.189 nan 8.370 nan 0.000 0.423 58 V N -2.260 117.763 119.914 0.182 0.000 3.141 58 V HA 0.738 4.840 4.120 -0.030 0.000 0.312 58 V C 0.138 176.349 176.094 0.195 0.000 1.157 58 V CA -1.175 61.237 62.300 0.187 0.000 1.041 58 V CB 1.999 33.931 31.823 0.182 0.000 1.071 58 V HN 0.220 nan 8.190 nan 0.000 0.441 59 R N 1.221 121.860 120.500 0.232 0.000 2.294 59 R HA 0.739 5.061 4.340 -0.030 0.000 0.319 59 R C -1.542 174.996 176.300 0.396 0.000 0.984 59 R CA -0.618 55.658 56.100 0.294 0.000 0.861 59 R CB 1.412 31.860 30.300 0.247 0.000 1.104 59 R HN 0.822 nan 8.270 nan 0.000 0.451 60 L N 3.491 124.942 121.223 0.379 0.000 2.362 60 L HA 0.672 4.994 4.340 -0.030 0.000 0.275 60 L C -0.862 176.208 176.870 0.332 0.000 0.998 60 L CA -0.110 54.877 54.840 0.244 0.000 0.820 60 L CB 2.138 44.305 42.059 0.180 0.000 1.270 60 L HN 0.718 nan 8.230 nan 0.000 0.415 61 G N 4.285 113.101 108.800 0.027 0.000 2.530 61 G HA2 0.646 4.588 3.960 -0.030 0.000 0.316 61 G HA3 0.646 4.588 3.960 -0.030 0.000 0.316 61 G C -1.791 173.133 174.900 0.039 0.000 1.298 61 G CA -0.455 44.715 45.100 0.118 0.000 0.948 61 G HN 0.531 nan 8.290 nan 0.000 0.486 62 V N 2.158 122.165 119.914 0.155 0.000 2.760 62 V HA 0.559 4.661 4.120 -0.030 0.000 0.309 62 V C -1.517 174.691 176.094 0.190 0.000 1.077 62 V CA -0.855 61.516 62.300 0.118 0.000 0.910 62 V CB 1.883 33.763 31.823 0.096 0.000 1.008 62 V HN 0.760 nan 8.190 nan 0.000 0.424 63 Y N 2.897 123.206 120.300 0.016 0.000 2.396 63 Y HA 0.793 5.311 4.550 -0.053 0.000 0.332 63 Y C -0.331 175.567 175.900 -0.004 0.000 1.034 63 Y CA -0.437 57.671 58.100 0.014 0.000 1.057 63 Y CB 1.952 40.419 38.460 0.012 0.000 1.220 63 Y HN 0.850 nan 8.280 nan 0.000 0.440 64 A N 6.855 129.381 122.820 -0.491 0.000 2.459 64 A HA 0.728 5.030 4.320 -0.030 0.000 0.296 64 A C -2.128 175.199 177.584 -0.429 0.000 1.039 64 A CA -0.592 51.260 52.037 -0.308 0.000 0.698 64 A CB 1.110 20.015 19.000 -0.158 0.000 1.261 64 A HN 0.799 nan 8.150 nan 0.000 0.405 65 I N 1.921 122.337 120.570 -0.256 0.000 2.466 65 I HA 0.385 4.537 4.170 -0.030 0.000 0.289 65 I C -1.316 174.734 176.117 -0.112 0.000 1.026 65 I CA -0.463 60.725 61.300 -0.187 0.000 1.078 65 I CB 1.571 39.518 38.000 -0.089 0.000 1.249 65 I HN 0.659 nan 8.210 nan 0.000 0.429 66 D N 5.299 125.641 120.400 -0.097 0.000 2.347 66 D HA 0.094 4.716 4.640 -0.030 0.000 0.235 66 D C 1.179 177.438 176.300 -0.067 0.000 1.149 66 D CA -0.103 53.849 54.000 -0.081 0.000 0.850 66 D CB 1.555 42.318 40.800 -0.061 0.000 1.061 66 D HN 0.708 nan 8.370 nan 0.000 0.487 67 T N 0.230 114.739 114.554 -0.075 0.000 3.035 67 T HA 0.025 4.357 4.350 -0.030 0.000 0.268 67 T C 1.627 176.301 174.700 -0.043 0.000 1.109 67 T CA 0.811 62.879 62.100 -0.054 0.000 1.119 67 T CB 0.157 68.991 68.868 -0.057 0.000 0.900 67 T HN 0.320 nan 8.240 nan 0.000 0.503 68 G N 0.765 109.534 108.800 -0.051 0.000 2.490 68 G HA2 0.362 4.304 3.960 -0.030 0.000 0.211 68 G HA3 0.362 4.304 3.960 -0.030 0.000 0.211 68 G C 1.714 176.595 174.900 -0.032 0.000 1.159 68 G CA 0.302 45.378 45.100 -0.040 0.000 0.819 68 G HN 0.648 nan 8.290 nan 0.000 0.539 69 A N 0.193 122.992 122.820 -0.035 0.000 2.169 69 A HA 0.262 4.564 4.320 -0.030 0.000 0.212 69 A C 0.800 178.371 177.584 -0.023 0.000 1.153 69 A CA 0.913 52.934 52.037 -0.025 0.000 0.756 69 A CB -0.064 18.923 19.000 -0.023 0.000 0.813 69 A HN 0.241 nan 8.150 nan 0.000 0.471 70 D N -0.747 119.637 120.400 -0.027 0.000 2.705 70 D HA -0.144 4.478 4.640 -0.030 0.000 0.240 70 D C -0.098 176.188 176.300 -0.023 0.000 1.137 70 D CA 1.617 55.604 54.000 -0.021 0.000 0.677 70 D CB -1.004 39.789 40.800 -0.013 0.000 1.049 70 D HN 0.733 nan 8.370 nan 0.000 0.427 71 K N 0.725 121.103 120.400 -0.036 0.000 2.523 71 K HA 0.417 4.719 4.320 -0.030 0.000 0.257 71 K C -0.978 175.574 176.600 -0.079 0.000 0.932 71 K CA -0.714 55.547 56.287 -0.043 0.000 0.812 71 K CB 1.809 34.288 32.500 -0.035 0.000 1.326 71 K HN 0.014 nan 8.250 nan 0.000 0.433 72 E N 3.385 123.525 120.200 -0.099 0.000 2.369 72 E HA 0.493 4.825 4.350 -0.030 0.000 0.270 72 E C -1.300 175.196 176.600 -0.173 0.000 0.909 72 E CA -0.851 55.429 56.400 -0.200 0.000 0.775 72 E CB 1.867 31.372 29.700 -0.325 0.000 1.270 72 E HN 0.538 nan 8.360 nan 0.000 0.445 73 I N 1.302 121.733 120.570 -0.232 0.000 2.509 73 I HA 0.709 4.861 4.170 -0.030 0.000 0.293 73 I C -1.419 174.605 176.117 -0.156 0.000 1.020 73 I CA -0.387 60.831 61.300 -0.136 0.000 1.088 73 I CB 1.408 39.358 38.000 -0.084 0.000 1.267 73 I HN 0.841 nan 8.210 nan 0.000 0.430 74 S N 5.578 121.272 115.700 -0.011 0.000 2.556 74 S HA 0.601 5.053 4.470 -0.030 0.000 0.271 74 S C -1.374 173.347 174.600 0.203 0.000 1.135 74 S CA -0.717 57.543 58.200 0.099 0.000 0.858 74 S CB 1.827 65.149 63.200 0.205 0.000 1.114 74 S HN 0.667 nan 8.310 nan 0.000 0.468 75 Y N 1.253 121.601 120.300 0.080 0.000 2.323 75 Y HA 0.464 5.036 4.550 0.036 0.000 0.322 75 Y C 0.107 176.071 175.900 0.106 0.000 1.133 75 Y CA -0.515 57.630 58.100 0.074 0.000 1.093 75 Y CB 1.236 39.726 38.460 0.051 0.000 1.203 75 Y HN 0.942 nan 8.280 nan 0.000 0.427 76 R N 3.111 123.380 120.500 -0.385 0.000 3.405 76 R HA -0.221 4.101 4.340 -0.030 0.000 0.258 76 R C 0.952 177.278 176.300 0.043 0.000 1.030 76 R CA 1.042 57.030 56.100 -0.186 0.000 0.691 76 R CB -0.722 29.485 30.300 -0.155 0.000 1.093 76 R HN 0.842 nan 8.270 nan 0.000 0.448 77 E N 0.085 120.324 120.200 0.066 0.000 2.418 77 E HA -0.157 4.175 4.350 -0.030 0.000 0.197 77 E C 0.367 177.004 176.600 0.061 0.000 1.026 77 E CA 1.284 57.759 56.400 0.125 0.000 0.862 77 E CB -0.046 29.787 29.700 0.221 0.000 0.799 77 E HN 0.650 nan 8.360 nan 0.000 0.518 78 N N 0.534 119.251 118.700 0.029 0.000 2.203 78 N HA 0.074 4.796 4.740 -0.030 0.000 0.207 78 N C -0.467 175.041 175.510 -0.004 0.000 1.130 78 N CA -0.226 52.825 53.050 0.001 0.000 0.861 78 N CB 0.662 39.136 38.487 -0.022 0.000 1.005 78 N HN 0.145 nan 8.380 nan 0.000 0.507 79 E N 1.279 121.489 120.200 0.016 0.000 2.301 79 E HA 0.222 4.554 4.350 -0.030 0.000 0.275 79 E C -0.119 176.423 176.600 -0.097 0.000 1.030 79 E CA -0.342 56.012 56.400 -0.077 0.000 0.852 79 E CB 1.419 31.038 29.700 -0.135 0.000 1.060 79 E HN 0.118 nan 8.360 nan 0.000 0.401 80 R N 2.008 122.380 120.500 -0.214 0.000 2.390 80 R HA 0.354 4.676 4.340 -0.030 0.000 0.291 80 R C -0.688 175.361 176.300 -0.418 0.000 1.070 80 R CA 0.117 56.115 56.100 -0.171 0.000 1.014 80 R CB 0.464 30.684 30.300 -0.133 0.000 1.007 80 R HN 0.340 nan 8.270 nan 0.000 0.466 81 F N -0.091 119.848 119.950 -0.018 0.000 2.599 81 F HA 0.404 4.904 4.527 -0.045 0.000 0.311 81 F C 0.151 175.918 175.800 -0.054 0.000 1.076 81 F CA -1.089 56.896 58.000 -0.024 0.000 0.937 81 F CB 1.553 40.557 39.000 0.008 0.000 1.282 81 F HN 0.490 nan 8.300 nan 0.000 0.460 82 A N 1.264 124.141 122.820 0.095 0.000 2.524 82 A HA 0.191 4.493 4.320 -0.030 0.000 0.250 82 A C 0.250 177.840 177.584 0.009 0.000 1.078 82 A CA -0.159 51.832 52.037 -0.076 0.000 0.761 82 A CB -0.460 18.499 19.000 -0.069 0.000 1.012 82 A HN 0.840 nan 8.150 nan 0.000 0.500 83 Y N 2.793 123.159 120.300 0.110 0.000 2.439 83 Y HA 0.123 4.653 4.550 -0.033 0.000 0.292 83 Y C 1.505 177.479 175.900 0.124 0.000 1.130 83 Y CA 0.627 58.795 58.100 0.113 0.000 1.254 83 Y CB -1.922 36.614 38.460 0.127 0.000 1.000 83 Y HN 1.202 nan 8.280 nan 0.000 0.554 84 T N -1.998 112.720 114.554 0.274 0.000 13.670 84 T HA -0.424 3.908 4.350 -0.030 0.000 0.415 84 T C 1.276 176.243 174.700 0.446 0.000 1.443 84 T CA 1.860 64.133 62.100 0.289 0.000 2.307 84 T CB -1.700 67.251 68.868 0.139 0.000 2.689 84 T HN 0.448 nan 8.240 nan 0.000 0.291 85 S N 1.636 117.473 115.700 0.228 0.000 2.547 85 S HA 0.044 4.496 4.470 -0.030 0.000 0.235 85 S C 2.259 176.830 174.600 -0.047 0.000 0.980 85 S CA 1.592 59.845 58.200 0.087 0.000 0.941 85 S CB -0.968 62.243 63.200 0.019 0.000 0.763 85 S HN 1.181 nan 8.310 nan 0.000 0.532 86 T N 0.302 114.899 114.554 0.071 0.000 3.051 86 T HA -0.106 4.226 4.350 -0.030 0.000 0.269 86 T C 1.517 176.188 174.700 -0.048 0.000 1.127 86 T CA 0.772 62.874 62.100 0.005 0.000 1.107 86 T CB -0.819 68.080 68.868 0.050 0.000 0.898 86 T HN 0.577 nan 8.240 nan 0.000 0.517 87 F N 1.620 121.518 119.950 -0.086 0.000 2.365 87 F HA 0.281 4.789 4.527 -0.032 0.000 0.300 87 F C 1.923 177.635 175.800 -0.147 0.000 1.090 87 F CA 0.103 57.936 58.000 -0.280 0.000 1.408 87 F CB -0.481 38.208 39.000 -0.518 0.000 1.060 87 F HN 0.038 nan 8.300 nan 0.000 0.534 88 K N 1.400 121.206 120.400 -0.989 0.000 2.032 88 K HA -0.106 4.196 4.320 -0.030 0.000 0.209 88 K C -0.459 175.924 176.600 -0.362 0.000 1.048 88 K CA 1.925 57.692 56.287 -0.867 0.000 0.927 88 K CB -1.598 30.487 32.500 -0.691 0.000 0.712 88 K HN 0.320 nan 8.250 nan 0.000 0.441 89 P HA -0.121 nan 4.420 nan 0.000 0.223 89 P C 1.141 178.331 177.300 -0.184 0.000 1.151 89 P CA 1.166 64.165 63.100 -0.168 0.000 0.787 89 P CB 0.007 31.645 31.700 -0.104 0.000 0.788 90 L N -0.602 120.540 121.223 -0.134 0.000 2.109 90 L HA -0.053 4.269 4.340 -0.030 0.000 0.207 90 L C 2.730 179.501 176.870 -0.164 0.000 1.086 90 L CA 1.447 56.225 54.840 -0.103 0.000 0.760 90 L CB -1.329 40.743 42.059 0.022 0.000 0.910 90 L HN -0.062 nan 8.230 nan 0.000 0.437 91 A N 0.062 122.846 122.820 -0.061 0.000 1.902 91 A HA -0.128 4.174 4.320 -0.030 0.000 0.217 91 A C 2.358 179.870 177.584 -0.119 0.000 1.181 91 A CA 1.613 53.641 52.037 -0.016 0.000 0.623 91 A CB -0.757 18.332 19.000 0.148 0.000 0.818 91 A HN 0.182 nan 8.150 nan 0.000 0.443 92 V N 0.018 119.830 119.914 -0.169 0.000 2.295 92 V HA -0.192 3.910 4.120 -0.030 0.000 0.246 92 V C 2.844 178.766 176.094 -0.286 0.000 1.049 92 V CA 1.934 64.128 62.300 -0.177 0.000 1.024 92 V CB -1.556 30.177 31.823 -0.149 0.000 0.648 92 V HN 0.608 nan 8.190 nan 0.000 0.447 93 G N -0.181 108.295 108.800 -0.539 0.000 2.476 93 G HA2 -0.284 3.658 3.960 -0.030 0.000 0.218 93 G HA3 -0.284 3.658 3.960 -0.030 0.000 0.218 93 G C 1.766 176.198 174.900 -0.781 0.000 1.164 93 G CA 1.239 45.694 45.100 -1.076 0.000 0.768 93 G HN 0.630 nan 8.290 nan 0.000 0.560 94 A N -0.166 122.341 122.820 -0.522 0.000 1.933 94 A HA 0.113 4.415 4.320 -0.030 0.000 0.218 94 A C 2.617 180.174 177.584 -0.045 0.000 1.175 94 A CA 1.788 53.771 52.037 -0.089 0.000 0.628 94 A CB -0.559 18.445 19.000 0.006 0.000 0.814 94 A HN 0.274 nan 8.150 nan 0.000 0.444 95 V N 0.119 119.985 119.914 -0.080 0.000 2.295 95 V HA -0.250 3.852 4.120 -0.030 0.000 0.246 95 V C 2.506 178.583 176.094 -0.029 0.000 1.049 95 V CA 2.014 64.291 62.300 -0.038 0.000 1.024 95 V CB -0.687 31.113 31.823 -0.038 0.000 0.648 95 V HN 0.590 nan 8.190 nan 0.000 0.447 96 L N -0.285 120.903 121.223 -0.058 0.000 2.275 96 L HA -0.183 4.139 4.340 -0.030 0.000 0.215 96 L C 2.530 179.412 176.870 0.020 0.000 1.119 96 L CA 1.413 56.239 54.840 -0.024 0.000 0.790 96 L CB -0.489 41.546 42.059 -0.040 0.000 0.919 96 L HN 0.446 nan 8.230 nan 0.000 0.443 97 Q N 0.081 119.908 119.800 0.046 0.000 2.096 97 Q HA -0.155 4.167 4.340 -0.030 0.000 0.197 97 Q C 1.976 178.015 176.000 0.065 0.000 0.964 97 Q CA 1.991 57.855 55.803 0.102 0.000 0.838 97 Q CB 0.206 29.069 28.738 0.208 0.000 0.906 97 Q HN 0.543 nan 8.270 nan 0.000 0.444 98 T N -2.369 112.213 114.554 0.047 0.000 2.990 98 T HA 0.246 4.578 4.350 -0.030 0.000 0.250 98 T C 0.442 175.157 174.700 0.027 0.000 1.041 98 T CA -0.493 61.630 62.100 0.038 0.000 1.010 98 T CB 0.413 69.305 68.868 0.040 0.000 1.003 98 T HN -0.113 nan 8.240 nan 0.000 0.499 99 K N 3.210 123.622 120.400 0.021 0.000 2.118 99 K HA 0.513 4.815 4.320 -0.030 0.000 0.267 99 K C 0.511 177.120 176.600 0.015 0.000 0.991 99 K CA -0.259 56.037 56.287 0.016 0.000 0.916 99 K CB 1.699 34.207 32.500 0.012 0.000 1.041 99 K HN 0.478 nan 8.250 nan 0.000 0.455 100 S N 0.470 116.179 115.700 0.014 0.000 2.600 100 S HA 0.059 4.511 4.470 -0.030 0.000 0.265 100 S C 0.659 175.265 174.600 0.009 0.000 1.325 100 S CA -0.273 57.934 58.200 0.012 0.000 1.002 100 S CB 0.679 63.886 63.200 0.011 0.000 0.921 100 S HN 0.431 nan 8.310 nan 0.000 0.554 101 D N 1.312 121.716 120.400 0.008 0.000 2.116 101 D HA -0.146 4.476 4.640 -0.030 0.000 0.193 101 D C 2.181 178.484 176.300 0.005 0.000 0.998 101 D CA 1.881 55.885 54.000 0.006 0.000 0.836 101 D CB -0.281 40.521 40.800 0.005 0.000 0.951 101 D HN 0.815 nan 8.370 nan 0.000 0.449 102 E N 1.054 121.257 120.200 0.006 0.000 2.058 102 E HA -0.223 4.109 4.350 -0.030 0.000 0.194 102 E C 1.893 178.497 176.600 0.007 0.000 0.997 102 E CA 0.965 57.369 56.400 0.006 0.000 0.801 102 E CB -0.669 29.035 29.700 0.006 0.000 0.746 102 E HN 0.485 nan 8.360 nan 0.000 0.450 103 E N 0.861 121.067 120.200 0.009 0.000 2.153 103 E HA -0.085 4.247 4.350 -0.030 0.000 0.194 103 E C 2.328 178.934 176.600 0.011 0.000 0.988 103 E CA 0.675 57.082 56.400 0.012 0.000 0.811 103 E CB -0.143 29.565 29.700 0.014 0.000 0.746 103 E HN 0.252 nan 8.360 nan 0.000 0.466 104 L N 0.597 121.825 121.223 0.007 0.000 2.291 104 L HA -0.114 4.208 4.340 -0.030 0.000 0.214 104 L C 1.806 178.678 176.870 0.003 0.000 1.120 104 L CA 0.955 55.798 54.840 0.005 0.000 0.799 104 L CB -0.121 41.939 42.059 0.002 0.000 0.925 104 L HN 0.115 nan 8.230 nan 0.000 0.446 105 E N -0.404 119.798 120.200 0.003 0.000 2.472 105 E HA -0.024 4.308 4.350 -0.030 0.000 0.196 105 E C 0.507 177.108 176.600 0.001 0.000 1.033 105 E CA -0.238 56.162 56.400 -0.000 0.000 0.886 105 E CB 0.395 30.095 29.700 -0.001 0.000 0.944 105 E HN 0.356 nan 8.360 nan 0.000 0.492 106 E N 1.750 121.954 120.200 0.006 0.000 2.442 106 E HA -0.015 4.317 4.350 -0.030 0.000 0.262 106 E C -0.691 175.915 176.600 0.011 0.000 1.004 106 E CA 0.260 56.665 56.400 0.009 0.000 0.928 106 E CB 0.653 30.361 29.700 0.014 0.000 0.937 106 E HN -0.199 nan 8.360 nan 0.000 0.446 107 T N 5.422 119.981 114.554 0.008 0.000 2.794 107 T HA 0.280 4.612 4.350 -0.030 0.000 0.296 107 T C 0.119 174.835 174.700 0.027 0.000 0.949 107 T CA -0.219 61.887 62.100 0.009 0.000 1.101 107 T CB 0.139 69.004 68.868 -0.005 0.000 0.905 107 T HN 0.337 nan 8.240 nan 0.000 0.516 108 I N 4.348 124.952 120.570 0.056 0.000 2.312 108 I HA 0.275 4.427 4.170 -0.030 0.000 0.290 108 I C 1.029 177.223 176.117 0.128 0.000 1.008 108 I CA -0.708 60.650 61.300 0.095 0.000 1.226 108 I CB 1.208 39.281 38.000 0.121 0.000 1.371 108 I HN 0.633 nan 8.210 nan 0.000 0.468 109 T N 3.402 118.004 114.554 0.081 0.000 2.929 109 T HA 0.719 5.051 4.350 -0.030 0.000 0.284 109 T C -0.680 174.075 174.700 0.092 0.000 1.014 109 T CA -0.500 61.590 62.100 -0.017 0.000 1.051 109 T CB 1.690 70.521 68.868 -0.061 0.000 1.028 109 T HN 0.524 nan 8.240 nan 0.000 0.485 110 Y N -1.162 119.147 120.300 0.014 0.000 2.689 110 Y HA 0.744 5.277 4.550 -0.029 0.000 0.333 110 Y C -0.429 175.476 175.900 0.008 0.000 1.208 110 Y CA -1.300 56.806 58.100 0.010 0.000 1.055 110 Y CB 0.722 39.190 38.460 0.014 0.000 1.304 110 Y HN 0.918 nan 8.280 nan 0.000 0.455 111 S N -0.577 115.223 115.700 0.167 0.000 2.718 111 S HA 0.356 4.808 4.470 -0.030 0.000 0.300 111 S C 0.655 175.332 174.600 0.129 0.000 1.117 111 S CA -0.010 58.235 58.200 0.075 0.000 1.002 111 S CB 1.882 65.109 63.200 0.044 0.000 1.092 111 S HN 0.909 nan 8.310 nan 0.000 0.542 112 E N 0.835 121.075 120.200 0.066 0.000 2.118 112 E HA -0.190 4.142 4.350 -0.030 0.000 0.195 112 E C 1.358 177.994 176.600 0.061 0.000 0.992 112 E CA 1.946 58.385 56.400 0.064 0.000 0.804 112 E CB -0.446 29.271 29.700 0.029 0.000 0.741 112 E HN 0.749 nan 8.360 nan 0.000 0.458 113 E N 0.452 120.680 120.200 0.047 0.000 2.265 113 E HA -0.129 4.203 4.350 -0.030 0.000 0.196 113 E C 1.275 177.896 176.600 0.035 0.000 0.996 113 E CA 1.218 57.638 56.400 0.033 0.000 0.832 113 E CB -0.121 29.592 29.700 0.021 0.000 0.756 113 E HN 0.380 nan 8.360 nan 0.000 0.491 114 D N -0.178 120.257 120.400 0.060 0.000 2.317 114 D HA -0.019 4.603 4.640 -0.030 0.000 0.211 114 D C 0.216 176.529 176.300 0.021 0.000 0.966 114 D CA 0.248 54.272 54.000 0.041 0.000 0.876 114 D CB 0.058 40.908 40.800 0.082 0.000 0.927 114 D HN 0.202 nan 8.370 nan 0.000 0.519 115 L N 1.818 123.068 121.223 0.044 0.000 2.462 115 L HA 0.080 4.402 4.340 -0.030 0.000 0.272 115 L C 0.677 177.559 176.870 0.020 0.000 1.166 115 L CA -0.425 54.428 54.840 0.022 0.000 0.880 115 L CB 0.686 42.769 42.059 0.040 0.000 1.142 115 L HN -0.157 nan 8.230 nan 0.000 0.473 116 V N -0.169 119.757 119.914 0.020 0.000 3.211 116 V HA 0.566 4.668 4.120 -0.030 0.000 0.319 116 V C 0.574 176.703 176.094 0.059 0.000 1.096 116 V CA -0.835 61.491 62.300 0.044 0.000 1.029 116 V CB 1.381 33.240 31.823 0.061 0.000 1.137 116 V HN 0.816 nan 8.190 nan 0.000 0.453 117 T N -0.976 113.627 114.554 0.082 0.000 2.946 117 T HA 0.235 4.567 4.350 -0.030 0.000 0.311 117 T C -0.165 174.643 174.700 0.179 0.000 1.063 117 T CA 0.674 62.841 62.100 0.112 0.000 1.139 117 T CB -0.499 68.438 68.868 0.114 0.000 0.994 117 T HN 1.823 nan 8.240 nan 0.000 0.547 118 Y N 1.382 121.703 120.300 0.035 0.000 2.944 118 Y HA -0.203 4.329 4.550 -0.029 0.000 0.136 118 Y C 0.041 175.961 175.900 0.033 0.000 1.830 118 Y CA 0.712 58.834 58.100 0.036 0.000 0.957 118 Y CB -1.636 36.853 38.460 0.048 0.000 1.558 118 Y HN 0.885 nan 8.280 nan 0.000 0.345 119 S N 5.017 120.549 115.700 -0.280 0.000 2.204 119 S HA 0.216 4.668 4.470 -0.030 0.000 0.178 119 S C -1.367 173.068 174.600 -0.276 0.000 1.493 119 S CA -0.177 57.895 58.200 -0.214 0.000 1.266 119 S CB 1.002 64.148 63.200 -0.089 0.000 1.232 119 S HN 0.478 nan 8.310 nan 0.000 0.406 120 P HA -0.064 nan 4.420 nan 0.000 0.217 120 P C 1.164 178.311 177.300 -0.255 0.000 1.150 120 P CA 0.909 63.785 63.100 -0.373 0.000 0.832 120 P CB 0.065 31.482 31.700 -0.473 0.000 0.787 121 I N 0.271 120.716 120.570 -0.208 0.000 2.385 121 I HA -0.088 4.064 4.170 -0.030 0.000 0.244 121 I C 2.506 178.630 176.117 0.012 0.000 1.089 121 I CA 2.065 63.300 61.300 -0.109 0.000 1.410 121 I CB -2.411 35.560 38.000 -0.047 0.000 1.117 121 I HN 0.074 nan 8.210 nan 0.000 0.429 122 T N 0.343 114.911 114.554 0.023 0.000 2.881 122 T HA -0.190 4.142 4.350 -0.030 0.000 0.270 122 T C 1.483 176.275 174.700 0.154 0.000 1.068 122 T CA 1.274 63.441 62.100 0.111 0.000 1.131 122 T CB -0.708 68.098 68.868 -0.104 0.000 0.871 122 T HN 0.613 nan 8.240 nan 0.000 0.479 123 E N 0.776 120.985 120.200 0.016 0.000 2.409 123 E HA -0.148 4.184 4.350 -0.030 0.000 0.198 123 E C 1.759 178.326 176.600 -0.055 0.000 1.024 123 E CA 0.471 56.876 56.400 0.008 0.000 0.861 123 E CB -0.226 29.447 29.700 -0.045 0.000 0.788 123 E HN 0.407 nan 8.360 nan 0.000 0.521 124 Q N 0.149 119.851 119.800 -0.164 0.000 2.424 124 Q HA 0.014 4.336 4.340 -0.030 0.000 0.204 124 Q C 0.555 176.267 176.000 -0.480 0.000 0.933 124 Q CA 0.742 56.321 55.803 -0.374 0.000 0.929 124 Q CB 0.266 28.650 28.738 -0.589 0.000 1.037 124 Q HN 0.562 nan 8.270 nan 0.000 0.511 125 H N -0.693 118.406 119.070 0.050 0.000 2.575 125 H HA 0.222 4.760 4.556 -0.030 0.000 0.256 125 H C 1.495 176.738 175.328 -0.142 0.000 1.162 125 H CA -0.282 55.769 56.048 0.005 0.000 0.969 125 H CB 0.512 30.314 29.762 0.067 0.000 1.796 125 H HN -0.093 nan 8.280 nan 0.000 0.607 126 V N 0.686 120.563 119.914 -0.061 0.000 2.324 126 V HA -0.257 3.845 4.120 -0.030 0.000 0.250 126 V C 1.823 177.758 176.094 -0.266 0.000 1.060 126 V CA 2.130 64.277 62.300 -0.255 0.000 1.042 126 V CB -0.003 31.779 31.823 -0.069 0.000 0.650 126 V HN 0.373 nan 8.190 nan 0.000 0.450 127 D N -0.330 119.992 120.400 -0.129 0.000 2.183 127 D HA -0.097 4.525 4.640 -0.030 0.000 0.203 127 D C 2.099 178.341 176.300 -0.096 0.000 0.969 127 D CA 1.334 55.276 54.000 -0.097 0.000 0.842 127 D CB -0.025 40.744 40.800 -0.052 0.000 0.957 127 D HN 0.722 nan 8.370 nan 0.000 0.484 128 E N 0.179 120.330 120.200 -0.081 0.000 2.514 128 E HA 0.229 4.561 4.350 -0.030 0.000 0.215 128 E C 1.047 177.597 176.600 -0.083 0.000 0.946 128 E CA 0.511 56.877 56.400 -0.056 0.000 1.038 128 E CB 0.593 30.292 29.700 -0.002 0.000 1.069 128 E HN 0.038 nan 8.360 nan 0.000 0.503 129 G N 1.349 110.058 108.800 -0.150 0.000 2.782 129 G HA2 -0.192 3.750 3.960 -0.030 0.000 0.228 129 G HA3 -0.192 3.750 3.960 -0.030 0.000 0.228 129 G C -0.508 174.383 174.900 -0.016 0.000 1.372 129 G CA 0.101 45.130 45.100 -0.118 0.000 0.862 129 G HN 0.196 nan 8.290 nan 0.000 0.547 130 M N 0.109 119.748 119.600 0.066 0.000 2.569 130 M HA 0.507 4.969 4.480 -0.030 0.000 0.279 130 M C 0.562 176.876 176.300 0.024 0.000 1.253 130 M CA -0.321 54.985 55.300 0.009 0.000 0.867 130 M CB 2.631 35.270 32.600 0.066 0.000 1.727 130 M HN 1.163 nan 8.290 nan 0.000 0.467 131 T N -1.286 113.263 114.554 -0.009 0.000 2.849 131 T HA 0.409 4.741 4.350 -0.030 0.000 0.284 131 T C 1.015 175.723 174.700 0.014 0.000 1.004 131 T CA -0.737 61.365 62.100 0.003 0.000 1.021 131 T CB 0.752 69.615 68.868 -0.009 0.000 1.013 131 T HN 0.660 nan 8.240 nan 0.000 0.527 132 L N 1.456 122.688 121.223 0.015 0.000 2.127 132 L HA -0.101 4.221 4.340 -0.030 0.000 0.211 132 L C 2.779 179.651 176.870 0.003 0.000 1.089 132 L CA 0.922 55.770 54.840 0.013 0.000 0.757 132 L CB -0.510 41.556 42.059 0.012 0.000 0.899 132 L HN 0.631 nan 8.230 nan 0.000 0.434 133 V N -0.482 119.432 119.914 -0.001 0.000 2.358 133 V HA -0.243 3.859 4.120 -0.030 0.000 0.246 133 V C 2.246 178.339 176.094 -0.001 0.000 1.047 133 V CA 1.653 63.950 62.300 -0.006 0.000 1.035 133 V CB -0.415 31.404 31.823 -0.007 0.000 0.658 133 V HN 0.457 nan 8.190 nan 0.000 0.452 134 E N 0.053 120.252 120.200 -0.001 0.000 2.110 134 E HA -0.174 4.158 4.350 -0.030 0.000 0.193 134 E C 2.164 178.777 176.600 0.021 0.000 0.988 134 E CA 1.369 57.772 56.400 0.004 0.000 0.804 134 E CB -0.196 29.487 29.700 -0.028 0.000 0.745 134 E HN 0.549 nan 8.360 nan 0.000 0.458 135 I N 1.146 121.726 120.570 0.018 0.000 2.226 135 I HA -0.281 3.871 4.170 -0.030 0.000 0.245 135 I C 2.537 178.660 176.117 0.010 0.000 1.100 135 I CA 0.949 62.261 61.300 0.019 0.000 1.374 135 I CB -0.298 37.711 38.000 0.015 0.000 1.057 135 I HN 0.094 nan 8.210 nan 0.000 0.413 136 A N 0.114 122.932 122.820 -0.002 0.000 1.883 136 A HA -0.317 3.985 4.320 -0.030 0.000 0.217 136 A C 2.184 179.759 177.584 -0.015 0.000 1.186 136 A CA 2.219 54.243 52.037 -0.022 0.000 0.624 136 A CB -0.827 18.153 19.000 -0.033 0.000 0.822 136 A HN 0.495 nan 8.150 nan 0.000 0.444 137 D N -0.154 120.250 120.400 0.006 0.000 2.104 137 D HA -0.128 4.494 4.640 -0.030 0.000 0.194 137 D C 2.154 178.493 176.300 0.065 0.000 0.994 137 D CA 1.502 55.514 54.000 0.021 0.000 0.830 137 D CB -0.066 40.759 40.800 0.041 0.000 0.959 137 D HN 0.353 nan 8.370 nan 0.000 0.452 138 A N 1.032 123.917 122.820 0.108 0.000 1.902 138 A HA -0.019 4.283 4.320 -0.030 0.000 0.217 138 A C 2.404 180.066 177.584 0.130 0.000 1.181 138 A CA 2.151 54.301 52.037 0.189 0.000 0.623 138 A CB -0.722 18.354 19.000 0.128 0.000 0.818 138 A HN 0.341 nan 8.150 nan 0.000 0.443 139 A N -0.161 122.684 122.820 0.041 0.000 1.877 139 A HA -0.036 4.266 4.320 -0.030 0.000 0.216 139 A C 2.014 179.572 177.584 -0.043 0.000 1.186 139 A CA 1.701 53.730 52.037 -0.012 0.000 0.620 139 A CB -0.428 18.530 19.000 -0.071 0.000 0.822 139 A HN 0.392 nan 8.150 nan 0.000 0.443 140 I N -0.509 120.026 120.570 -0.058 0.000 2.235 140 I HA -0.093 4.059 4.170 -0.030 0.000 0.241 140 I C 2.515 178.576 176.117 -0.093 0.000 1.085 140 I CA 1.303 62.552 61.300 -0.085 0.000 1.378 140 I CB -1.275 36.675 38.000 -0.083 0.000 1.076 140 I HN 0.315 nan 8.210 nan 0.000 0.415 141 R N -0.936 119.484 120.500 -0.134 0.000 2.161 141 R HA -0.057 4.265 4.340 -0.030 0.000 0.213 141 R C 1.410 177.433 176.300 -0.462 0.000 1.055 141 R CA 0.961 56.863 56.100 -0.330 0.000 0.996 141 R CB 0.056 30.069 30.300 -0.478 0.000 0.901 141 R HN 0.389 nan 8.270 nan 0.000 0.456 142 Y N -1.145 119.178 120.300 0.038 0.000 2.471 142 Y HA 0.190 4.722 4.550 -0.030 0.000 0.249 142 Y C 0.575 176.563 175.900 0.147 0.000 1.116 142 Y CA -0.325 57.826 58.100 0.086 0.000 1.240 142 Y CB 1.081 39.578 38.460 0.062 0.000 1.251 142 Y HN -0.153 nan 8.280 nan 0.000 0.527 143 S N 1.167 116.979 115.700 0.188 0.000 3.635 143 S HA -0.212 4.241 4.470 -0.030 0.000 0.328 143 S C -0.232 174.512 174.600 0.240 0.000 1.135 143 S CA 0.814 59.111 58.200 0.161 0.000 0.942 143 S CB -1.397 61.894 63.200 0.151 0.000 0.930 143 S HN 0.605 nan 8.310 nan 0.000 0.512 144 D N 1.114 121.623 120.400 0.183 0.000 2.434 144 D HA 0.081 4.703 4.640 -0.030 0.000 0.252 144 D C 1.115 177.475 176.300 0.100 0.000 1.185 144 D CA 0.032 54.096 54.000 0.106 0.000 0.886 144 D CB 0.358 41.184 40.800 0.043 0.000 1.148 144 D HN 0.207 nan 8.370 nan 0.000 0.483 145 N N 2.265 121.042 118.700 0.129 0.000 2.207 145 N HA -0.102 4.621 4.740 -0.030 0.000 0.182 145 N C 1.537 177.107 175.510 0.100 0.000 1.020 145 N CA 0.933 54.070 53.050 0.145 0.000 0.858 145 N CB -0.139 38.455 38.487 0.178 0.000 0.991 145 N HN 0.449 nan 8.380 nan 0.000 0.427 146 T N 1.213 115.783 114.554 0.027 0.000 2.788 146 T HA -0.056 4.276 4.350 -0.030 0.000 0.268 146 T C 1.972 176.637 174.700 -0.059 0.000 1.044 146 T CA 1.241 63.317 62.100 -0.041 0.000 1.139 146 T CB -0.277 68.507 68.868 -0.140 0.000 0.867 146 T HN 0.306 nan 8.240 nan 0.000 0.454 147 A N 1.526 124.319 122.820 -0.045 0.000 1.908 147 A HA 0.060 4.362 4.320 -0.030 0.000 0.218 147 A C 2.649 180.253 177.584 0.034 0.000 1.181 147 A CA 1.934 53.954 52.037 -0.028 0.000 0.627 147 A CB -1.445 17.552 19.000 -0.005 0.000 0.818 147 A HN 0.511 nan 8.150 nan 0.000 0.445 148 G N -0.002 108.847 108.800 0.082 0.000 2.446 148 G HA2 -0.320 3.622 3.960 -0.030 0.000 0.217 148 G HA3 -0.320 3.622 3.960 -0.030 0.000 0.217 148 G C 1.415 176.499 174.900 0.306 0.000 1.168 148 G CA 1.223 46.443 45.100 0.201 0.000 0.771 148 G HN 0.539 nan 8.290 nan 0.000 0.551 149 N N 0.425 119.273 118.700 0.246 0.000 2.166 149 N HA -0.016 4.706 4.740 -0.030 0.000 0.186 149 N C 2.278 177.908 175.510 0.201 0.000 1.019 149 N CA 0.619 53.839 53.050 0.283 0.000 0.856 149 N CB -0.355 38.247 38.487 0.192 0.000 0.993 149 N HN 0.323 nan 8.380 nan 0.000 0.426 150 L N 0.317 121.590 121.223 0.085 0.000 2.093 150 L HA -0.078 4.244 4.340 -0.030 0.000 0.208 150 L C 2.096 179.018 176.870 0.088 0.000 1.085 150 L CA 0.657 55.528 54.840 0.051 0.000 0.755 150 L CB -0.386 41.656 42.059 -0.029 0.000 0.904 150 L HN 0.120 nan 8.230 nan 0.000 0.435 151 L N -0.650 120.634 121.223 0.101 0.000 2.027 151 L HA -0.225 4.097 4.340 -0.030 0.000 0.206 151 L C 2.514 179.459 176.870 0.125 0.000 1.074 151 L CA 1.192 56.091 54.840 0.099 0.000 0.745 151 L CB -0.498 41.617 42.059 0.094 0.000 0.898 151 L HN 0.228 nan 8.230 nan 0.000 0.433 152 L N -0.306 121.022 121.223 0.176 0.000 2.012 152 L HA -0.256 4.066 4.340 -0.030 0.000 0.210 152 L C 2.668 179.627 176.870 0.149 0.000 1.073 152 L CA 1.537 56.444 54.840 0.112 0.000 0.748 152 L CB -0.500 41.564 42.059 0.008 0.000 0.891 152 L HN 0.346 nan 8.230 nan 0.000 0.431 153 E N 0.231 120.571 120.200 0.234 0.000 2.077 153 E HA -0.247 4.085 4.350 -0.030 0.000 0.193 153 E C 2.201 178.868 176.600 0.111 0.000 0.989 153 E CA 1.153 57.669 56.400 0.194 0.000 0.800 153 E CB -0.025 29.763 29.700 0.146 0.000 0.746 153 E HN 0.458 nan 8.360 nan 0.000 0.452 154 A N 0.613 123.487 122.820 0.090 0.000 2.019 154 A HA -0.143 4.159 4.320 -0.030 0.000 0.219 154 A C 1.951 179.567 177.584 0.052 0.000 1.164 154 A CA 1.243 53.318 52.037 0.062 0.000 0.644 154 A CB -0.216 18.815 19.000 0.052 0.000 0.805 154 A HN 0.282 nan 8.150 nan 0.000 0.449 155 M N -1.563 118.070 119.600 0.055 0.000 2.495 155 M HA 0.179 4.641 4.480 -0.030 0.000 0.237 155 M C 1.379 177.702 176.300 0.038 0.000 1.131 155 M CA 0.802 56.126 55.300 0.039 0.000 1.032 155 M CB -0.545 32.074 32.600 0.031 0.000 1.513 155 M HN 0.770 nan 8.290 nan 0.000 0.488 156 G N 0.531 109.363 108.800 0.053 0.000 2.144 156 G HA2 -0.015 3.927 3.960 -0.030 0.000 0.218 156 G HA3 -0.015 3.927 3.960 -0.030 0.000 0.218 156 G C 0.529 175.464 174.900 0.059 0.000 0.988 156 G CA 0.115 45.246 45.100 0.053 0.000 0.659 156 G HN 0.977 nan 8.290 nan 0.000 0.522 157 G N -1.425 107.412 108.800 0.062 0.000 2.663 157 G HA2 0.273 4.215 3.960 -0.030 0.000 0.686 157 G HA3 0.273 4.215 3.960 -0.030 0.000 0.686 157 G C -1.046 173.782 174.900 -0.120 0.000 1.288 157 G CA 0.125 45.233 45.100 0.013 0.000 0.836 157 G HN 0.484 nan 8.290 nan 0.000 0.584 158 P HA -0.063 nan 4.420 nan 0.000 0.215 158 P C 1.309 178.532 177.300 -0.128 0.000 1.157 158 P CA 1.818 64.761 63.100 -0.262 0.000 0.874 158 P CB 0.069 31.560 31.700 -0.347 0.000 0.790 159 D N -1.055 119.293 120.400 -0.087 0.000 2.144 159 D HA -0.155 4.467 4.640 -0.030 0.000 0.200 159 D C 1.977 178.261 176.300 -0.027 0.000 0.978 159 D CA 1.085 55.059 54.000 -0.044 0.000 0.833 159 D CB -0.475 40.309 40.800 -0.025 0.000 0.961 159 D HN 0.195 nan 8.370 nan 0.000 0.470 160 E N 0.292 120.479 120.200 -0.021 0.000 2.072 160 E HA -0.101 4.231 4.350 -0.030 0.000 0.190 160 E C 1.913 178.510 176.600 -0.005 0.000 0.982 160 E CA 0.291 56.689 56.400 -0.005 0.000 0.803 160 E CB -0.281 29.424 29.700 0.008 0.000 0.755 160 E HN 0.120 nan 8.360 nan 0.000 0.453 161 L N 1.323 122.535 121.223 -0.019 0.000 2.046 161 L HA -0.142 4.180 4.340 -0.030 0.000 0.208 161 L C 2.166 179.032 176.870 -0.007 0.000 1.077 161 L CA 2.243 57.077 54.840 -0.010 0.000 0.747 161 L CB -0.732 41.308 42.059 -0.031 0.000 0.896 161 L HN 0.285 nan 8.230 nan 0.000 0.432 162 E N -0.950 119.236 120.200 -0.023 0.000 2.097 162 E HA -0.295 4.037 4.350 -0.030 0.000 0.196 162 E C 2.015 178.614 176.600 -0.001 0.000 1.000 162 E CA 2.150 58.542 56.400 -0.013 0.000 0.804 162 E CB -0.187 29.503 29.700 -0.016 0.000 0.740 162 E HN 0.754 nan 8.360 nan 0.000 0.454 163 T N -0.551 114.002 114.554 -0.001 0.000 2.788 163 T HA -0.128 4.204 4.350 -0.030 0.000 0.268 163 T C 1.987 176.693 174.700 0.010 0.000 1.044 163 T CA 1.037 63.139 62.100 0.003 0.000 1.139 163 T CB -0.221 68.649 68.868 0.003 0.000 0.867 163 T HN 0.082 nan 8.240 nan 0.000 0.454 164 I N 1.557 122.139 120.570 0.020 0.000 2.226 164 I HA -0.036 4.116 4.170 -0.030 0.000 0.245 164 I C 2.584 178.726 176.117 0.041 0.000 1.100 164 I CA 1.109 62.431 61.300 0.036 0.000 1.374 164 I CB -1.127 36.906 38.000 0.055 0.000 1.057 164 I HN 0.345 nan 8.210 nan 0.000 0.413 165 L N -0.242 121.006 121.223 0.042 0.000 2.093 165 L HA -0.150 4.172 4.340 -0.030 0.000 0.208 165 L C 2.755 179.624 176.870 -0.002 0.000 1.085 165 L CA 0.791 55.652 54.840 0.034 0.000 0.755 165 L CB -0.644 41.439 42.059 0.041 0.000 0.904 165 L HN 0.167 nan 8.230 nan 0.000 0.435 166 R N 0.426 120.925 120.500 -0.002 0.000 2.103 166 R HA -0.179 4.143 4.340 -0.030 0.000 0.242 166 R C 1.639 177.928 176.300 -0.017 0.000 1.142 166 R CA 1.527 57.620 56.100 -0.011 0.000 0.960 166 R CB -0.772 29.524 30.300 -0.007 0.000 0.858 166 R HN 0.395 nan 8.270 nan 0.000 0.439 167 D N 0.429 120.822 120.400 -0.012 0.000 2.312 167 D HA -0.069 4.553 4.640 -0.030 0.000 0.211 167 D C 1.481 177.762 176.300 -0.031 0.000 0.964 167 D CA 0.626 54.617 54.000 -0.015 0.000 0.877 167 D CB 0.019 40.817 40.800 -0.004 0.000 0.924 167 D HN 0.362 nan 8.370 nan 0.000 0.515 168 I N -4.174 116.366 120.570 -0.049 0.000 3.875 168 I HA 0.444 4.596 4.170 -0.030 0.000 0.329 168 I C 1.337 177.398 176.117 -0.093 0.000 1.295 168 I CA -0.077 61.167 61.300 -0.094 0.000 1.129 168 I CB 0.407 38.301 38.000 -0.176 0.000 1.008 168 I HN -0.060 nan 8.210 nan 0.000 0.413 169 G N 0.431 109.194 108.800 -0.063 0.000 2.184 169 G HA2 -0.244 3.698 3.960 -0.030 0.000 0.206 169 G HA3 -0.244 3.698 3.960 -0.030 0.000 0.206 169 G C -0.182 174.686 174.900 -0.053 0.000 0.995 169 G CA 0.053 45.119 45.100 -0.056 0.000 0.651 169 G HN 0.483 nan 8.290 nan 0.000 0.511 170 D N 1.030 121.401 120.400 -0.047 0.000 2.393 170 D HA 0.354 4.976 4.640 -0.030 0.000 0.232 170 D C 1.223 177.508 176.300 -0.025 0.000 1.192 170 D CA -0.202 53.776 54.000 -0.037 0.000 0.882 170 D CB 0.418 41.202 40.800 -0.026 0.000 1.038 170 D HN 0.489 nan 8.370 nan 0.000 0.499 171 E N 1.390 121.573 120.200 -0.027 0.000 2.489 171 E HA -0.003 4.329 4.350 -0.030 0.000 0.193 171 E C 0.802 177.393 176.600 -0.014 0.000 1.057 171 E CA 0.362 56.750 56.400 -0.021 0.000 0.866 171 E CB 0.681 30.366 29.700 -0.025 0.000 0.916 171 E HN 0.415 nan 8.360 nan 0.000 0.500 172 T N 0.777 115.325 114.554 -0.010 0.000 3.045 172 T HA 0.124 4.456 4.350 -0.030 0.000 0.239 172 T C 0.992 175.708 174.700 0.026 0.000 1.008 172 T CA -0.281 61.819 62.100 0.001 0.000 1.143 172 T CB 0.351 69.216 68.868 -0.005 0.000 0.894 172 T HN 0.074 nan 8.240 nan 0.000 0.451 173 I N 2.761 123.354 120.570 0.038 0.000 2.752 173 I HA 0.068 4.220 4.170 -0.030 0.000 0.289 173 I C -0.224 175.941 176.117 0.079 0.000 1.197 173 I CA 0.094 61.444 61.300 0.084 0.000 1.432 173 I CB 0.546 38.576 38.000 0.049 0.000 1.359 173 I HN 0.057 nan 8.210 nan 0.000 0.571 174 E N 8.735 129.010 120.200 0.125 0.000 2.186 174 E HA 0.412 4.744 4.350 -0.030 0.000 0.255 174 E C -1.454 175.214 176.600 0.113 0.000 0.881 174 E CA -0.427 56.016 56.400 0.072 0.000 0.752 174 E CB 0.926 30.640 29.700 0.024 0.000 1.176 174 E HN 0.487 nan 8.360 nan 0.000 0.421 175 M N 3.716 123.357 119.600 0.069 0.000 2.364 175 M HA 0.461 4.923 4.480 -0.030 0.000 0.334 175 M C -0.354 175.920 176.300 -0.044 0.000 1.107 175 M CA -0.533 54.799 55.300 0.053 0.000 0.988 175 M CB 1.874 34.462 32.600 -0.021 0.000 1.673 175 M HN 0.411 nan 8.290 nan 0.000 0.441 176 D N 0.733 121.082 120.400 -0.086 0.000 2.123 176 D HA 0.193 4.815 4.640 -0.030 0.000 0.323 176 D C 0.188 176.408 176.300 -0.133 0.000 1.075 176 D CA 0.356 54.298 54.000 -0.096 0.000 0.892 176 D CB 1.220 41.984 40.800 -0.060 0.000 1.716 176 D HN 0.526 nan 8.370 nan 0.000 0.531 177 R N -0.264 120.143 120.500 -0.155 0.000 2.902 177 R HA 0.548 4.870 4.340 -0.030 0.000 0.258 177 R C -0.869 175.296 176.300 -0.224 0.000 1.071 177 R CA -0.621 55.413 56.100 -0.109 0.000 1.024 177 R CB 1.590 31.874 30.300 -0.027 0.000 1.184 177 R HN -0.118 nan 8.270 nan 0.000 0.492 178 Y N 0.386 120.666 120.300 -0.035 0.000 2.480 178 Y HA 0.142 4.675 4.550 -0.028 0.000 0.323 178 Y C 0.787 176.698 175.900 0.018 0.000 1.267 178 Y CA -0.530 57.558 58.100 -0.020 0.000 1.336 178 Y CB 0.737 39.200 38.460 0.005 0.000 1.361 178 Y HN 0.237 nan 8.280 nan 0.000 0.518 179 E N 0.366 120.716 120.200 0.251 0.000 2.392 179 E HA 0.016 4.348 4.350 -0.030 0.000 0.264 179 E C 0.573 177.271 176.600 0.163 0.000 1.024 179 E CA 0.427 56.950 56.400 0.205 0.000 0.903 179 E CB 0.811 30.649 29.700 0.231 0.000 0.963 179 E HN 0.744 nan 8.360 nan 0.000 0.432 180 T N -1.168 113.462 114.554 0.127 0.000 3.069 180 T HA 0.071 4.403 4.350 -0.030 0.000 0.252 180 T C 0.912 175.672 174.700 0.099 0.000 1.053 180 T CA -0.322 61.851 62.100 0.123 0.000 0.964 180 T CB 0.255 69.189 68.868 0.110 0.000 1.005 180 T HN 0.181 nan 8.240 nan 0.000 0.532 181 E N 2.063 122.317 120.200 0.090 0.000 2.209 181 E HA -0.080 4.252 4.350 -0.030 0.000 0.196 181 E C 2.019 178.644 176.600 0.042 0.000 0.993 181 E CA 0.986 57.425 56.400 0.066 0.000 0.819 181 E CB -0.364 29.375 29.700 0.066 0.000 0.745 181 E HN 0.712 nan 8.360 nan 0.000 0.477 182 L N -0.900 120.345 121.223 0.036 0.000 2.456 182 L HA -0.043 4.279 4.340 -0.030 0.000 0.224 182 L C 1.024 177.884 176.870 -0.016 0.000 1.148 182 L CA 1.437 56.264 54.840 -0.022 0.000 0.825 182 L CB -0.868 41.161 42.059 -0.050 0.000 0.937 182 L HN -0.104 nan 8.230 nan 0.000 0.450 183 N N 0.009 118.736 118.700 0.045 0.000 2.398 183 N HA -0.073 4.649 4.740 -0.030 0.000 0.188 183 N C 1.586 177.137 175.510 0.067 0.000 1.122 183 N CA 0.397 53.484 53.050 0.061 0.000 0.866 183 N CB -0.064 38.478 38.487 0.091 0.000 0.970 183 N HN 0.604 nan 8.380 nan 0.000 0.462 184 E N 1.580 121.813 120.200 0.055 0.000 2.070 184 E HA -0.223 4.109 4.350 -0.030 0.000 0.197 184 E C 0.671 177.362 176.600 0.151 0.000 1.004 184 E CA 1.279 57.736 56.400 0.096 0.000 0.805 184 E CB -0.063 29.678 29.700 0.068 0.000 0.744 184 E HN 0.265 nan 8.360 nan 0.000 0.451 185 A N 0.718 123.567 122.820 0.048 0.000 2.869 185 A HA -0.251 4.051 4.320 -0.030 0.000 0.280 185 A C 0.346 177.831 177.584 -0.165 0.000 1.458 185 A CA 1.320 53.359 52.037 0.005 0.000 0.776 185 A CB -2.316 16.747 19.000 0.105 0.000 1.028 185 A HN 0.372 nan 8.150 nan 0.000 0.547 186 K N 0.102 120.377 120.400 -0.208 0.000 2.416 186 K HA 0.326 4.628 4.320 -0.030 0.000 0.283 186 K C -2.363 173.957 176.600 -0.467 0.000 1.037 186 K CA -1.345 54.650 56.287 -0.487 0.000 0.995 186 K CB 0.342 32.734 32.500 -0.180 0.000 0.938 186 K HN 0.230 nan 8.250 nan 0.000 0.475 187 P HA -0.001 nan 4.420 nan 0.000 0.264 187 P C 0.300 177.459 177.300 -0.234 0.000 1.193 187 P CA 0.735 63.617 63.100 -0.365 0.000 0.763 187 P CB 0.767 32.269 31.700 -0.331 0.000 0.810 188 G N 1.958 110.643 108.800 -0.192 0.000 2.212 188 G HA2 -0.244 3.698 3.960 -0.030 0.000 0.266 188 G HA3 -0.244 3.698 3.960 -0.030 0.000 0.266 188 G C 0.189 175.016 174.900 -0.121 0.000 0.978 188 G CA 0.103 45.118 45.100 -0.141 0.000 0.632 188 G HN 0.646 nan 8.290 nan 0.000 0.537 189 D N 0.195 120.515 120.400 -0.134 0.000 2.317 189 D HA 0.355 4.977 4.640 -0.030 0.000 0.252 189 D C 1.470 177.705 176.300 -0.108 0.000 1.174 189 D CA -0.516 53.419 54.000 -0.109 0.000 0.866 189 D CB 0.544 41.279 40.800 -0.108 0.000 1.127 189 D HN 0.155 nan 8.370 nan 0.000 0.467 190 I N 3.408 123.927 120.570 -0.086 0.000 2.928 190 I HA -0.034 4.118 4.170 -0.030 0.000 0.266 190 I C 0.750 176.816 176.117 -0.085 0.000 1.234 190 I CA 0.104 61.357 61.300 -0.079 0.000 1.483 190 I CB 0.085 38.051 38.000 -0.057 0.000 1.097 190 I HN 0.191 nan 8.210 nan 0.000 0.455 191 R N 2.609 123.055 120.500 -0.090 0.000 2.522 191 R HA -0.031 4.291 4.340 -0.030 0.000 0.284 191 R C -0.154 176.041 176.300 -0.175 0.000 1.032 191 R CA 0.475 56.515 56.100 -0.100 0.000 1.049 191 R CB 0.047 30.298 30.300 -0.082 0.000 0.956 191 R HN 0.302 nan 8.270 nan 0.000 0.422 192 D N 0.413 120.693 120.400 -0.201 0.000 2.746 192 D HA -0.148 4.474 4.640 -0.030 0.000 0.236 192 D C -0.276 175.502 176.300 -0.869 0.000 1.129 192 D CA 1.626 55.308 54.000 -0.530 0.000 0.691 192 D CB -1.196 39.303 40.800 -0.502 0.000 1.077 192 D HN 0.726 nan 8.370 nan 0.000 0.432 193 T N -3.952 110.409 114.554 -0.323 0.000 2.924 193 T HA 0.749 5.081 4.350 -0.030 0.000 0.291 193 T C -0.081 174.722 174.700 0.172 0.000 1.045 193 T CA -0.442 61.579 62.100 -0.132 0.000 1.015 193 T CB 3.375 72.194 68.868 -0.082 0.000 1.103 193 T HN 0.071 nan 8.240 nan 0.000 0.496 194 S N -0.345 115.490 115.700 0.224 0.000 2.929 194 S HA 0.848 5.300 4.470 -0.030 0.000 0.311 194 S C -0.967 173.736 174.600 0.172 0.000 1.213 194 S CA -0.200 58.120 58.200 0.200 0.000 0.908 194 S CB 1.125 64.469 63.200 0.240 0.000 1.287 194 S HN 1.399 nan 8.310 nan 0.000 0.594 195 T N -1.014 113.622 114.554 0.135 0.000 2.916 195 T HA 0.776 5.108 4.350 -0.030 0.000 0.292 195 T C 1.112 175.881 174.700 0.115 0.000 1.064 195 T CA -0.055 62.135 62.100 0.150 0.000 1.011 195 T CB 1.130 70.039 68.868 0.068 0.000 1.152 195 T HN 0.861 nan 8.240 nan 0.000 0.510 196 A N 0.917 123.814 122.820 0.129 0.000 1.902 196 A HA -0.046 4.256 4.320 -0.030 0.000 0.217 196 A C 2.253 179.852 177.584 0.025 0.000 1.181 196 A CA 2.048 54.134 52.037 0.081 0.000 0.623 196 A CB -0.935 18.127 19.000 0.103 0.000 0.818 196 A HN 0.970 nan 8.150 nan 0.000 0.443 197 K N -0.389 119.952 120.400 -0.098 0.000 2.057 197 K HA -0.063 4.239 4.320 -0.030 0.000 0.207 197 K C 2.129 178.541 176.600 -0.314 0.000 1.049 197 K CA 1.249 57.239 56.287 -0.495 0.000 0.931 197 K CB -0.330 31.774 32.500 -0.659 0.000 0.714 197 K HN 0.355 nan 8.250 nan 0.000 0.440 198 A N 1.005 123.736 122.820 -0.149 0.000 1.898 198 A HA -0.129 4.173 4.320 -0.030 0.000 0.216 198 A C 2.110 179.669 177.584 -0.042 0.000 1.181 198 A CA 1.341 53.325 52.037 -0.088 0.000 0.620 198 A CB -0.372 18.606 19.000 -0.037 0.000 0.819 198 A HN 0.275 nan 8.150 nan 0.000 0.442 199 M N -0.236 119.362 119.600 -0.003 0.000 2.117 199 M HA -0.115 4.347 4.480 -0.030 0.000 0.262 199 M C 2.523 178.833 176.300 0.017 0.000 1.065 199 M CA 1.636 56.949 55.300 0.021 0.000 1.114 199 M CB -1.590 31.038 32.600 0.047 0.000 1.361 199 M HN 0.482 nan 8.290 nan 0.000 0.408 200 A N 0.542 123.375 122.820 0.022 0.000 1.877 200 A HA -0.163 4.139 4.320 -0.030 0.000 0.216 200 A C 2.322 179.924 177.584 0.029 0.000 1.186 200 A CA 2.662 54.735 52.037 0.059 0.000 0.620 200 A CB -1.236 17.880 19.000 0.193 0.000 0.822 200 A HN 0.617 nan 8.150 nan 0.000 0.443 201 T N -3.593 110.946 114.554 -0.026 0.000 2.904 201 T HA -0.092 4.240 4.350 -0.030 0.000 0.267 201 T C 1.779 176.454 174.700 -0.042 0.000 1.059 201 T CA 1.924 64.002 62.100 -0.038 0.000 1.137 201 T CB -0.855 67.958 68.868 -0.091 0.000 0.879 201 T HN 0.308 nan 8.240 nan 0.000 0.467 202 T N 2.172 116.705 114.554 -0.034 0.000 2.777 202 T HA 0.089 4.421 4.350 -0.030 0.000 0.266 202 T C 1.773 176.493 174.700 0.033 0.000 1.040 202 T CA 1.040 63.121 62.100 -0.031 0.000 1.141 202 T CB -0.514 68.358 68.868 0.006 0.000 0.868 202 T HN 0.207 nan 8.240 nan 0.000 0.444 203 L N 1.404 122.668 121.223 0.068 0.000 2.042 203 L HA -0.118 4.204 4.340 -0.030 0.000 0.210 203 L C 2.621 179.536 176.870 0.075 0.000 1.076 203 L CA 1.858 56.760 54.840 0.103 0.000 0.749 203 L CB -0.716 41.376 42.059 0.055 0.000 0.893 203 L HN 0.262 nan 8.230 nan 0.000 0.432 204 Q N -1.414 118.399 119.800 0.022 0.000 2.096 204 Q HA -0.273 4.049 4.340 -0.030 0.000 0.204 204 Q C 2.087 178.079 176.000 -0.013 0.000 0.982 204 Q CA 1.818 57.621 55.803 0.001 0.000 0.850 204 Q CB -0.065 28.668 28.738 -0.007 0.000 0.901 204 Q HN 0.566 nan 8.270 nan 0.000 0.422 205 Q N -0.517 119.241 119.800 -0.071 0.000 2.084 205 Q HA -0.176 4.146 4.340 -0.030 0.000 0.202 205 Q C 1.831 177.745 176.000 -0.142 0.000 0.978 205 Q CA 1.518 57.227 55.803 -0.157 0.000 0.844 205 Q CB -0.545 28.013 28.738 -0.299 0.000 0.898 205 Q HN 0.546 nan 8.270 nan 0.000 0.426 206 Y N -0.314 119.989 120.300 0.005 0.000 2.286 206 Y HA -0.087 4.445 4.550 -0.030 0.000 0.293 206 Y C 2.429 178.345 175.900 0.027 0.000 1.124 206 Y CA 0.620 58.727 58.100 0.012 0.000 1.178 206 Y CB -0.169 38.295 38.460 0.006 0.000 1.010 206 Y HN -0.134 nan 8.280 nan 0.000 0.536 207 V N -0.909 119.116 119.914 0.186 0.000 2.599 207 V HA -0.112 3.990 4.120 -0.030 0.000 0.245 207 V C 1.711 177.890 176.094 0.141 0.000 1.046 207 V CA 1.309 63.705 62.300 0.160 0.000 1.065 207 V CB -0.171 31.742 31.823 0.150 0.000 0.703 207 V HN 0.306 nan 8.190 nan 0.000 0.464 208 L N -1.720 119.556 121.223 0.089 0.000 2.609 208 L HA 0.264 4.586 4.340 -0.030 0.000 0.230 208 L C 1.354 178.253 176.870 0.047 0.000 1.064 208 L CA 0.191 55.076 54.840 0.074 0.000 0.873 208 L CB 0.145 42.222 42.059 0.029 0.000 1.139 208 L HN 0.248 nan 8.230 nan 0.000 0.490 209 E N 0.855 121.070 120.200 0.024 0.000 3.466 209 E HA 0.057 4.389 4.350 -0.030 0.000 0.265 209 E C -0.250 176.358 176.600 0.012 0.000 1.291 209 E CA -0.008 56.394 56.400 0.003 0.000 1.226 209 E CB 0.321 30.003 29.700 -0.030 0.000 1.404 209 E HN 0.092 nan 8.360 nan 0.000 0.697 210 D N -0.760 119.638 120.400 -0.003 0.000 2.559 210 D HA 0.062 4.684 4.640 -0.030 0.000 0.234 210 D C 1.010 177.314 176.300 0.006 0.000 1.226 210 D CA -0.052 53.953 54.000 0.009 0.000 0.830 210 D CB -0.199 40.604 40.800 0.005 0.000 1.028 210 D HN -0.007 nan 8.370 nan 0.000 0.492 211 V N 0.018 119.926 119.914 -0.009 0.000 2.407 211 V HA -0.081 4.021 4.120 -0.030 0.000 0.248 211 V C 1.331 177.470 176.094 0.075 0.000 1.055 211 V CA 1.043 63.341 62.300 -0.004 0.000 1.049 211 V CB -0.379 31.371 31.823 -0.123 0.000 0.662 211 V HN 0.335 nan 8.190 nan 0.000 0.455 212 L N 0.080 121.366 121.223 0.106 0.000 2.334 212 L HA 0.443 4.765 4.340 -0.030 0.000 0.275 212 L C -0.369 176.538 176.870 0.063 0.000 1.036 212 L CA -0.941 53.962 54.840 0.105 0.000 0.807 212 L CB 1.090 43.227 42.059 0.130 0.000 1.231 212 L HN 0.064 nan 8.230 nan 0.000 0.438 213 D N 1.033 121.462 120.400 0.048 0.000 2.449 213 D HA 0.062 4.684 4.640 -0.030 0.000 0.236 213 D C 0.889 177.208 176.300 0.032 0.000 1.149 213 D CA 0.370 54.389 54.000 0.033 0.000 0.878 213 D CB 1.292 42.107 40.800 0.025 0.000 1.198 213 D HN 0.647 nan 8.370 nan 0.000 0.446 214 A N 3.076 125.911 122.820 0.025 0.000 1.917 214 A HA -0.265 4.037 4.320 -0.030 0.000 0.219 214 A C 1.704 179.298 177.584 0.017 0.000 1.182 214 A CA 2.128 54.179 52.037 0.023 0.000 0.633 214 A CB -0.499 18.511 19.000 0.015 0.000 0.819 214 A HN 0.732 nan 8.150 nan 0.000 0.448 215 D N -0.354 120.054 120.400 0.012 0.000 2.117 215 D HA -0.198 4.424 4.640 -0.030 0.000 0.197 215 D C 1.900 178.205 176.300 0.008 0.000 0.987 215 D CA 1.519 55.522 54.000 0.006 0.000 0.829 215 D CB -0.659 40.143 40.800 0.003 0.000 0.961 215 D HN 0.531 nan 8.370 nan 0.000 0.460 216 R N -0.097 120.411 120.500 0.014 0.000 2.115 216 R HA 0.080 4.402 4.340 -0.030 0.000 0.226 216 R C 2.599 178.913 176.300 0.022 0.000 1.100 216 R CA 0.735 56.843 56.100 0.014 0.000 0.980 216 R CB -0.212 30.099 30.300 0.018 0.000 0.875 216 R HN 0.189 nan 8.270 nan 0.000 0.445 217 R N 1.363 121.885 120.500 0.037 0.000 2.081 217 R HA -0.182 4.140 4.340 -0.030 0.000 0.235 217 R C 2.043 178.367 176.300 0.040 0.000 1.131 217 R CA 1.714 57.847 56.100 0.055 0.000 0.960 217 R CB -0.041 30.299 30.300 0.067 0.000 0.856 217 R HN 0.242 nan 8.270 nan 0.000 0.436 218 E N -0.297 119.914 120.200 0.018 0.000 2.072 218 E HA -0.150 4.182 4.350 -0.030 0.000 0.191 218 E C 1.860 178.455 176.600 -0.010 0.000 0.985 218 E CA 1.339 57.737 56.400 -0.004 0.000 0.801 218 E CB 0.149 29.838 29.700 -0.018 0.000 0.750 218 E HN 0.206 nan 8.360 nan 0.000 0.452 219 V N 1.414 121.325 119.914 -0.006 0.000 2.255 219 V HA -0.278 3.824 4.120 -0.030 0.000 0.247 219 V C 2.471 178.559 176.094 -0.010 0.000 1.051 219 V CA 1.750 64.044 62.300 -0.011 0.000 1.018 219 V CB -0.569 31.248 31.823 -0.010 0.000 0.641 219 V HN 0.360 nan 8.190 nan 0.000 0.445 220 L N -0.055 121.166 121.223 -0.002 0.000 2.017 220 L HA -0.146 4.176 4.340 -0.030 0.000 0.208 220 L C 2.451 179.334 176.870 0.021 0.000 1.073 220 L CA 2.554 57.392 54.840 -0.003 0.000 0.745 220 L CB -1.124 40.933 42.059 -0.003 0.000 0.894 220 L HN 0.357 nan 8.230 nan 0.000 0.432 221 T N 0.269 114.849 114.554 0.044 0.000 2.684 221 T HA -0.159 4.173 4.350 -0.030 0.000 0.267 221 T C 1.719 176.432 174.700 0.021 0.000 1.036 221 T CA 1.700 63.846 62.100 0.076 0.000 1.148 221 T CB -0.377 68.529 68.868 0.062 0.000 0.863 221 T HN 0.381 nan 8.240 nan 0.000 0.436 222 N N 0.830 119.518 118.700 -0.020 0.000 2.244 222 N HA 0.080 4.802 4.740 -0.030 0.000 0.183 222 N C 1.850 177.343 175.510 -0.027 0.000 1.016 222 N CA 0.853 53.880 53.050 -0.038 0.000 0.866 222 N CB -0.344 38.115 38.487 -0.046 0.000 0.980 222 N HN 0.427 nan 8.380 nan 0.000 0.430 223 M N 0.234 119.821 119.600 -0.023 0.000 2.108 223 M HA -0.113 4.349 4.480 -0.030 0.000 0.261 223 M C 1.936 178.216 176.300 -0.033 0.000 1.066 223 M CA 1.310 56.589 55.300 -0.035 0.000 1.107 223 M CB -0.318 32.260 32.600 -0.038 0.000 1.356 223 M HN 0.063 nan 8.290 nan 0.000 0.406 224 L N -0.181 121.041 121.223 -0.001 0.000 2.056 224 L HA -0.192 4.130 4.340 -0.030 0.000 0.207 224 L C 2.322 179.213 176.870 0.035 0.000 1.078 224 L CA 1.151 56.003 54.840 0.020 0.000 0.749 224 L CB -0.514 41.587 42.059 0.070 0.000 0.901 224 L HN 0.283 nan 8.230 nan 0.000 0.433 225 I N -0.054 120.543 120.570 0.045 0.000 2.361 225 I HA -0.285 3.867 4.170 -0.030 0.000 0.251 225 I C 1.141 177.259 176.117 0.001 0.000 1.133 225 I CA 1.537 62.861 61.300 0.040 0.000 1.413 225 I CB -0.302 37.692 38.000 -0.009 0.000 1.073 225 I HN 0.344 nan 8.210 nan 0.000 0.424 226 N N 0.677 119.360 118.700 -0.029 0.000 2.276 226 N HA -0.004 4.718 4.740 -0.030 0.000 0.212 226 N C 0.205 175.657 175.510 -0.098 0.000 1.127 226 N CA -0.302 52.715 53.050 -0.054 0.000 0.834 226 N CB -0.063 38.390 38.487 -0.057 0.000 1.014 226 N HN 0.208 nan 8.380 nan 0.000 0.491 227 N N 0.860 119.509 118.700 -0.084 0.000 2.353 227 N HA -0.080 4.642 4.740 -0.030 0.000 0.248 227 N C 1.104 176.543 175.510 -0.120 0.000 1.240 227 N CA 0.599 53.578 53.050 -0.119 0.000 0.862 227 N CB 0.749 39.193 38.487 -0.071 0.000 1.086 227 N HN 0.153 nan 8.380 nan 0.000 0.453 228 T N -2.004 112.446 114.554 -0.174 0.000 3.040 228 T HA 0.016 4.348 4.350 -0.030 0.000 0.250 228 T C 1.233 175.915 174.700 -0.030 0.000 1.058 228 T CA 0.706 62.743 62.100 -0.105 0.000 0.988 228 T CB -0.473 68.313 68.868 -0.137 0.000 0.993 228 T HN 0.567 nan 8.240 nan 0.000 0.519 229 T N -2.233 112.303 114.554 -0.032 0.000 3.069 229 T HA 0.384 4.716 4.350 -0.030 0.000 0.252 229 T C 1.653 176.347 174.700 -0.010 0.000 1.053 229 T CA 0.310 62.410 62.100 -0.000 0.000 0.964 229 T CB 0.068 68.938 68.868 0.004 0.000 1.005 229 T HN 0.364 nan 8.240 nan 0.000 0.532 230 G N 0.525 109.315 108.800 -0.018 0.000 3.575 230 G HA2 0.218 4.160 3.960 -0.030 0.000 0.273 230 G HA3 0.218 4.160 3.960 -0.030 0.000 0.273 230 G C 0.550 175.442 174.900 -0.012 0.000 1.053 230 G CA -0.266 44.822 45.100 -0.021 0.000 0.803 230 G HN 0.281 nan 8.290 nan 0.000 0.528 231 D N 1.415 121.813 120.400 -0.003 0.000 2.218 231 D HA -0.048 4.574 4.640 -0.030 0.000 0.204 231 D C 2.401 178.699 176.300 -0.003 0.000 0.976 231 D CA 1.140 55.141 54.000 0.001 0.000 0.853 231 D CB 0.170 40.975 40.800 0.008 0.000 0.939 231 D HN 0.358 nan 8.370 nan 0.000 0.481 232 A N -0.884 121.934 122.820 -0.003 0.000 2.308 232 A HA 0.251 4.553 4.320 -0.030 0.000 0.217 232 A C 1.118 178.689 177.584 -0.022 0.000 1.216 232 A CA 0.096 52.131 52.037 -0.004 0.000 0.864 232 A CB 0.129 19.137 19.000 0.013 0.000 0.902 232 A HN 0.050 nan 8.150 nan 0.000 0.499 233 L N -1.701 119.502 121.223 -0.033 0.000 2.666 233 L HA 0.439 4.761 4.340 -0.030 0.000 0.213 233 L C 1.895 178.734 176.870 -0.052 0.000 1.734 233 L CA -0.017 54.790 54.840 -0.055 0.000 2.979 233 L CB -0.806 41.211 42.059 -0.069 0.000 2.784 233 L HN 0.162 nan 8.230 nan 0.000 0.797 234 I N -0.106 120.435 120.570 -0.049 0.000 2.194 234 I HA -0.333 3.819 4.170 -0.030 0.000 0.246 234 I C 2.631 178.734 176.117 -0.025 0.000 1.093 234 I CA 1.490 62.767 61.300 -0.038 0.000 1.355 234 I CB -0.292 37.692 38.000 -0.026 0.000 1.046 234 I HN 0.375 nan 8.210 nan 0.000 0.413 235 R N 0.542 121.035 120.500 -0.012 0.000 2.117 235 R HA -0.180 4.142 4.340 -0.030 0.000 0.243 235 R C 2.292 178.579 176.300 -0.022 0.000 1.143 235 R CA 1.523 57.623 56.100 -0.001 0.000 0.968 235 R CB -0.477 29.828 30.300 0.008 0.000 0.863 235 R HN 0.414 nan 8.270 nan 0.000 0.444 236 A N 0.121 122.923 122.820 -0.031 0.000 2.119 236 A HA 0.017 4.319 4.320 -0.030 0.000 0.217 236 A C 1.914 179.463 177.584 -0.059 0.000 1.153 236 A CA 1.313 53.328 52.037 -0.038 0.000 0.692 236 A CB -0.140 18.842 19.000 -0.030 0.000 0.799 236 A HN 0.438 nan 8.150 nan 0.000 0.458 237 G N -1.133 107.625 108.800 -0.069 0.000 3.233 237 G HA2 0.419 4.361 3.960 -0.030 0.000 0.234 237 G HA3 0.419 4.361 3.960 -0.030 0.000 0.234 237 G C -0.008 174.806 174.900 -0.143 0.000 1.137 237 G CA 0.165 45.209 45.100 -0.093 0.000 0.763 237 G HN 0.186 nan 8.290 nan 0.000 0.549 238 V N 1.395 121.217 119.914 -0.153 0.000 2.547 238 V HA 0.368 4.470 4.120 -0.030 0.000 0.299 238 V C -1.992 173.871 176.094 -0.384 0.000 1.040 238 V CA -1.764 60.378 62.300 -0.263 0.000 0.913 238 V CB 2.099 33.875 31.823 -0.077 0.000 0.992 238 V HN -0.002 nan 8.190 nan 0.000 0.449 239 P HA 0.127 nan 4.420 nan 0.000 0.269 239 P C -0.662 176.405 177.300 -0.389 0.000 1.215 239 P CA -0.333 62.373 63.100 -0.656 0.000 0.780 239 P CB 0.317 31.387 31.700 -1.051 0.000 0.898 240 D N 0.544 120.842 120.400 -0.170 0.000 2.472 240 D HA 0.244 4.866 4.640 -0.030 0.000 0.237 240 D C 1.619 177.982 176.300 0.106 0.000 1.141 240 D CA 1.844 55.831 54.000 -0.022 0.000 0.875 240 D CB 0.036 40.832 40.800 -0.006 0.000 1.192 240 D HN 0.662 nan 8.370 nan 0.000 0.450 241 G N 0.764 109.661 108.800 0.162 0.000 2.241 241 G HA2 -0.254 3.688 3.960 -0.030 0.000 0.244 241 G HA3 -0.254 3.688 3.960 -0.030 0.000 0.244 241 G C -0.182 174.933 174.900 0.358 0.000 0.998 241 G CA -0.157 45.081 45.100 0.231 0.000 0.621 241 G HN 0.369 nan 8.290 nan 0.000 0.519 242 W N 1.770 123.094 121.300 0.041 0.000 2.261 242 W HA 0.674 5.314 4.660 -0.033 0.000 0.323 242 W C 0.624 177.196 176.519 0.089 0.000 1.243 242 W CA -0.221 57.166 57.345 0.069 0.000 1.210 242 W CB 0.554 30.050 29.460 0.061 0.000 1.149 242 W HN 0.017 nan 8.180 nan 0.000 0.562 243 T N 2.737 117.485 114.554 0.324 0.000 2.837 243 T HA 0.543 4.875 4.350 -0.030 0.000 0.285 243 T C -0.553 174.390 174.700 0.406 0.000 0.984 243 T CA -0.473 61.791 62.100 0.274 0.000 1.049 243 T CB 1.030 69.982 68.868 0.140 0.000 0.947 243 T HN 0.091 nan 8.240 nan 0.000 0.472 244 V N 2.099 122.197 119.914 0.306 0.000 2.656 244 V HA 0.785 4.887 4.120 -0.030 0.000 0.307 244 V C 0.433 176.686 176.094 0.265 0.000 1.051 244 V CA -0.885 61.584 62.300 0.282 0.000 0.893 244 V CB 2.159 34.079 31.823 0.162 0.000 0.999 244 V HN 1.027 nan 8.190 nan 0.000 0.426 245 G N 2.848 111.833 108.800 0.308 0.000 2.415 245 G HA2 0.763 4.705 3.960 -0.030 0.000 0.327 245 G HA3 0.763 4.705 3.960 -0.030 0.000 0.327 245 G C -1.405 173.555 174.900 0.100 0.000 1.182 245 G CA -0.277 44.951 45.100 0.213 0.000 0.924 245 G HN 0.781 nan 8.290 nan 0.000 0.470 246 D N 0.057 120.486 120.400 0.049 0.000 2.599 246 D HA 0.532 5.154 4.640 -0.030 0.000 0.252 246 D C -1.410 174.881 176.300 -0.016 0.000 1.232 246 D CA -0.842 53.164 54.000 0.010 0.000 0.819 246 D CB 2.546 43.346 40.800 0.001 0.000 1.401 246 D HN 0.334 nan 8.370 nan 0.000 0.429 247 K N 0.501 120.883 120.400 -0.030 0.000 2.507 247 K HA 0.426 4.728 4.320 -0.030 0.000 0.251 247 K C -0.761 175.809 176.600 -0.051 0.000 0.943 247 K CA -0.337 55.921 56.287 -0.049 0.000 0.794 247 K CB 1.599 34.059 32.500 -0.066 0.000 1.188 247 K HN 0.593 nan 8.250 nan 0.000 0.428 248 T N -0.033 114.488 114.554 -0.055 0.000 2.847 248 T HA 0.833 5.165 4.350 -0.030 0.000 0.279 248 T C 0.370 175.034 174.700 -0.060 0.000 0.984 248 T CA -0.550 61.509 62.100 -0.068 0.000 0.988 248 T CB 1.521 70.346 68.868 -0.073 0.000 1.040 248 T HN 0.597 nan 8.240 nan 0.000 0.528 249 G N -0.967 107.785 108.800 -0.080 0.000 2.690 249 G HA2 0.741 4.683 3.960 -0.030 0.000 0.293 249 G HA3 0.741 4.683 3.960 -0.030 0.000 0.293 249 G C -1.612 173.214 174.900 -0.122 0.000 1.399 249 G CA -0.648 44.421 45.100 -0.051 0.000 0.890 249 G HN 1.123 nan 8.290 nan 0.000 0.485 250 A N -0.609 122.168 122.820 -0.072 0.000 2.549 250 A HA 1.036 5.338 4.320 -0.030 0.000 0.297 250 A C 0.058 177.663 177.584 0.035 0.000 1.061 250 A CA 0.149 52.133 52.037 -0.089 0.000 0.690 250 A CB 1.840 20.794 19.000 -0.077 0.000 1.287 250 A HN 2.280 nan 8.150 nan 0.000 0.402 251 G N -0.535 108.314 108.800 0.080 0.000 2.570 251 G HA2 0.663 4.605 3.960 -0.030 0.000 0.310 251 G HA3 0.663 4.605 3.960 -0.030 0.000 0.310 251 G C 0.161 175.144 174.900 0.139 0.000 1.266 251 G CA 0.228 45.392 45.100 0.107 0.000 0.825 251 G HN 1.564 nan 8.290 nan 0.000 0.483 252 G N -2.164 106.725 108.800 0.149 0.000 2.664 252 G HA2 0.426 4.368 3.960 -0.030 0.000 0.242 252 G HA3 0.426 4.368 3.960 -0.030 0.000 0.242 252 G C 0.063 175.134 174.900 0.284 0.000 1.225 252 G CA 0.585 45.792 45.100 0.179 0.000 0.849 252 G HN 1.214 nan 8.290 nan 0.000 0.581 253 Y N -1.157 119.181 120.300 0.064 0.000 3.491 253 Y HA -0.240 4.293 4.550 -0.028 0.000 0.215 253 Y C 1.913 177.874 175.900 0.100 0.000 1.219 253 Y CA 1.596 59.738 58.100 0.069 0.000 1.485 253 Y CB -1.435 37.057 38.460 0.055 0.000 1.450 253 Y HN 1.814 nan 8.280 nan 0.000 0.603 254 G N -0.401 108.514 108.800 0.191 0.000 2.225 254 G HA2 -0.319 3.623 3.960 -0.030 0.000 0.267 254 G HA3 -0.319 3.623 3.960 -0.030 0.000 0.267 254 G C 0.218 175.262 174.900 0.240 0.000 1.024 254 G CA 0.392 45.630 45.100 0.230 0.000 0.784 254 G HN 0.574 nan 8.290 nan 0.000 0.507 255 T N -0.065 114.609 114.554 0.201 0.000 2.888 255 T HA 0.484 4.816 4.350 -0.030 0.000 0.301 255 T C 0.456 175.140 174.700 -0.027 0.000 1.001 255 T CA 0.456 62.629 62.100 0.122 0.000 1.147 255 T CB 1.246 70.193 68.868 0.131 0.000 0.931 255 T HN 0.578 nan 8.240 nan 0.000 0.541 256 R N 3.042 123.468 120.500 -0.123 0.000 2.512 256 R HA 0.399 4.721 4.340 -0.030 0.000 0.291 256 R C -1.509 174.646 176.300 -0.240 0.000 1.097 256 R CA -0.567 55.335 56.100 -0.329 0.000 0.940 256 R CB 0.471 30.473 30.300 -0.497 0.000 1.198 256 R HN 0.527 nan 8.270 nan 0.000 0.429 257 N N 1.798 120.373 118.700 -0.209 0.000 2.321 257 N HA 0.446 5.168 4.740 -0.030 0.000 0.290 257 N C -1.727 173.703 175.510 -0.133 0.000 1.212 257 N CA -0.683 52.272 53.050 -0.158 0.000 0.767 257 N CB 2.121 40.555 38.487 -0.088 0.000 1.494 257 N HN 0.518 nan 8.380 nan 0.000 0.479 258 D N 0.512 120.847 120.400 -0.108 0.000 2.977 258 D HA 0.453 5.075 4.640 -0.030 0.000 0.220 258 D C -1.068 175.199 176.300 -0.056 0.000 1.267 258 D CA -0.465 53.487 54.000 -0.079 0.000 0.884 258 D CB 1.304 42.053 40.800 -0.085 0.000 1.667 258 D HN 0.511 nan 8.370 nan 0.000 0.536 259 I N 0.247 120.794 120.570 -0.037 0.000 2.646 259 I HA 1.038 5.190 4.170 -0.030 0.000 0.299 259 I C 0.040 176.144 176.117 -0.020 0.000 1.036 259 I CA -0.577 60.710 61.300 -0.022 0.000 1.074 259 I CB 2.253 40.248 38.000 -0.007 0.000 1.258 259 I HN 0.448 nan 8.210 nan 0.000 0.430 260 G N 4.361 113.148 108.800 -0.022 0.000 2.428 260 G HA2 0.588 4.530 3.960 -0.030 0.000 0.304 260 G HA3 0.588 4.530 3.960 -0.030 0.000 0.304 260 G C -2.022 172.829 174.900 -0.081 0.000 1.303 260 G CA -0.763 44.320 45.100 -0.028 0.000 0.825 260 G HN 0.600 nan 8.290 nan 0.000 0.484 261 I N 0.105 120.596 120.570 -0.132 0.000 2.533 261 I HA 0.557 4.709 4.170 -0.030 0.000 0.290 261 I C -0.487 175.396 176.117 -0.389 0.000 1.056 261 I CA -0.515 60.553 61.300 -0.386 0.000 1.057 261 I CB 2.148 39.738 38.000 -0.682 0.000 1.240 261 I HN 0.396 nan 8.210 nan 0.000 0.423 262 I N 4.568 124.898 120.570 -0.400 0.000 2.389 262 I HA 0.310 4.462 4.170 -0.030 0.000 0.288 262 I C -1.126 174.840 176.117 -0.252 0.000 0.999 262 I CA -0.423 60.804 61.300 -0.122 0.000 1.129 262 I CB 1.422 39.457 38.000 0.059 0.000 1.288 262 I HN 0.418 nan 8.210 nan 0.000 0.444 263 W N 7.591 128.884 121.300 -0.012 0.000 2.282 263 W HA 0.340 4.985 4.660 -0.025 0.000 0.322 263 W C -2.521 173.815 176.519 -0.304 0.000 1.011 263 W CA -1.876 55.394 57.345 -0.124 0.000 1.392 263 W CB 1.394 30.802 29.460 -0.086 0.000 1.215 263 W HN 0.120 nan 8.180 nan 0.000 0.394 264 P HA -0.056 nan 4.420 nan 0.000 0.269 264 P C 0.060 176.875 177.300 -0.809 0.000 1.209 264 P CA 0.312 62.582 63.100 -1.384 0.000 0.776 264 P CB 0.760 31.614 31.700 -1.409 0.000 0.876 265 E N 1.927 121.580 120.200 -0.912 0.000 2.452 265 E HA 0.198 4.530 4.350 -0.030 0.000 0.261 265 E C 0.660 177.140 176.600 -0.201 0.000 0.987 265 E CA 0.677 56.907 56.400 -0.283 0.000 0.926 265 E CB -0.516 29.164 29.700 -0.033 0.000 0.934 265 E HN 0.761 nan 8.360 nan 0.000 0.452 266 G N 4.365 113.101 108.800 -0.106 0.000 2.173 266 G HA2 -0.224 3.718 3.960 -0.030 0.000 0.174 266 G HA3 -0.224 3.718 3.960 -0.030 0.000 0.174 266 G C 0.151 175.011 174.900 -0.068 0.000 1.025 266 G CA -0.137 44.919 45.100 -0.074 0.000 0.706 266 G HN 0.869 nan 8.290 nan 0.000 0.499 267 D N -0.089 120.274 120.400 -0.061 0.000 2.811 267 D HA -0.138 4.484 4.640 -0.030 0.000 0.231 267 D C 0.655 176.938 176.300 -0.029 0.000 1.157 267 D CA 1.817 55.798 54.000 -0.032 0.000 0.716 267 D CB -0.304 40.479 40.800 -0.029 0.000 1.077 267 D HN 0.831 nan 8.370 nan 0.000 0.428 268 E N 0.281 120.438 120.200 -0.071 0.000 2.371 268 E HA 0.216 4.548 4.350 -0.030 0.000 0.257 268 E C 0.404 176.986 176.600 -0.030 0.000 1.134 268 E CA -0.363 55.987 56.400 -0.083 0.000 0.919 268 E CB 0.689 30.283 29.700 -0.175 0.000 1.025 268 E HN 0.235 nan 8.360 nan 0.000 0.438 269 E N 2.064 122.240 120.200 -0.040 0.000 2.398 269 E HA 0.075 4.407 4.350 -0.030 0.000 0.263 269 E C -2.062 174.474 176.600 -0.108 0.000 1.046 269 E CA -1.328 55.054 56.400 -0.029 0.000 0.908 269 E CB 0.251 29.931 29.700 -0.034 0.000 0.963 269 E HN 0.229 nan 8.360 nan 0.000 0.431 270 P HA 0.163 nan 4.420 nan 0.000 0.276 270 P C -0.602 176.519 177.300 -0.299 0.000 1.252 270 P CA -0.037 62.810 63.100 -0.422 0.000 0.802 270 P CB 0.771 31.990 31.700 -0.802 0.000 1.035 271 I N 0.677 121.060 120.570 -0.311 0.000 2.377 271 I HA 0.258 4.410 4.170 -0.030 0.000 0.293 271 I C -0.008 175.975 176.117 -0.223 0.000 0.987 271 I CA -1.083 60.099 61.300 -0.197 0.000 1.185 271 I CB 1.834 39.770 38.000 -0.107 0.000 1.341 271 I HN -0.033 nan 8.210 nan 0.000 0.455 272 V N 7.365 127.188 119.914 -0.153 0.000 2.481 272 V HA 0.491 4.593 4.120 -0.030 0.000 0.286 272 V C -0.157 175.904 176.094 -0.054 0.000 1.042 272 V CA -0.551 61.683 62.300 -0.109 0.000 0.928 272 V CB 1.877 33.672 31.823 -0.047 0.000 0.986 272 V HN 0.553 nan 8.190 nan 0.000 0.462 273 I N 3.394 123.941 120.570 -0.037 0.000 2.656 273 I HA 0.830 4.982 4.170 -0.030 0.000 0.292 273 I C -0.676 175.448 176.117 0.012 0.000 1.144 273 I CA -0.531 60.761 61.300 -0.014 0.000 1.038 273 I CB 1.891 39.868 38.000 -0.038 0.000 1.244 273 I HN 0.722 nan 8.210 nan 0.000 0.420 274 A N 8.140 130.986 122.820 0.043 0.000 2.359 274 A HA 0.818 5.120 4.320 -0.030 0.000 0.303 274 A C -1.382 176.200 177.584 -0.003 0.000 1.066 274 A CA -0.430 51.621 52.037 0.024 0.000 0.730 274 A CB 1.143 20.176 19.000 0.054 0.000 1.211 274 A HN 0.612 nan 8.150 nan 0.000 0.439 275 I N 3.557 124.092 120.570 -0.058 0.000 2.447 275 I HA 0.465 4.617 4.170 -0.030 0.000 0.287 275 I C -0.717 175.283 176.117 -0.195 0.000 1.023 275 I CA -0.439 60.795 61.300 -0.110 0.000 1.083 275 I CB 1.877 39.812 38.000 -0.109 0.000 1.245 275 I HN 0.521 nan 8.210 nan 0.000 0.434 276 M N 4.915 124.307 119.600 -0.347 0.000 2.591 276 M HA 0.660 5.122 4.480 -0.030 0.000 0.306 276 M C -0.411 175.371 176.300 -0.863 0.000 1.190 276 M CA -0.715 54.214 55.300 -0.618 0.000 0.889 276 M CB 1.753 33.878 32.600 -0.792 0.000 1.728 276 M HN 0.617 nan 8.290 nan 0.000 0.458 277 S N 0.245 115.565 115.700 -0.632 0.000 2.565 277 S HA 0.896 5.348 4.470 -0.030 0.000 0.269 277 S C -1.011 173.645 174.600 0.093 0.000 1.153 277 S CA -0.630 57.402 58.200 -0.281 0.000 0.835 277 S CB 2.448 65.573 63.200 -0.125 0.000 1.122 277 S HN 0.858 nan 8.310 nan 0.000 0.462 278 S N 0.089 115.985 115.700 0.327 0.000 2.643 278 S HA 0.753 5.205 4.470 -0.030 0.000 0.270 278 S C -1.536 173.214 174.600 0.250 0.000 1.166 278 S CA -0.846 57.536 58.200 0.302 0.000 0.815 278 S CB 1.495 64.907 63.200 0.354 0.000 1.139 278 S HN 0.916 nan 8.310 nan 0.000 0.472 279 R N 0.016 120.654 120.500 0.231 0.000 2.922 279 R HA 0.467 4.789 4.340 -0.030 0.000 0.256 279 R C -0.343 176.087 176.300 0.217 0.000 1.138 279 R CA -0.856 55.362 56.100 0.198 0.000 0.995 279 R CB 0.407 30.811 30.300 0.174 0.000 1.226 279 R HN 0.534 nan 8.270 nan 0.000 0.481 280 D N 0.823 121.328 120.400 0.175 0.000 2.194 280 D HA -0.028 4.594 4.640 -0.030 0.000 0.204 280 D C -0.176 176.268 176.300 0.240 0.000 0.964 280 D CA 1.367 55.473 54.000 0.178 0.000 0.846 280 D CB 0.413 41.279 40.800 0.111 0.000 0.962 280 D HN 0.248 nan 8.370 nan 0.000 0.490 281 E N 0.854 121.143 120.200 0.148 0.000 2.216 281 E HA 0.071 4.403 4.350 -0.030 0.000 0.279 281 E C 0.833 177.299 176.600 -0.223 0.000 0.997 281 E CA -0.191 56.223 56.400 0.023 0.000 0.817 281 E CB 2.075 31.771 29.700 -0.006 0.000 1.096 281 E HN 0.144 nan 8.360 nan 0.000 0.393 282 E N 1.892 121.751 120.200 -0.567 0.000 2.086 282 E HA -0.241 4.091 4.350 -0.030 0.000 0.200 282 E C -0.088 176.185 176.600 -0.545 0.000 1.012 282 E CA 1.626 57.344 56.400 -1.137 0.000 0.812 282 E CB 0.238 29.539 29.700 -0.665 0.000 0.743 282 E HN 0.319 nan 8.360 nan 0.000 0.453 283 D N -0.313 119.924 120.400 -0.271 0.000 2.427 283 D HA 0.225 4.847 4.640 -0.030 0.000 0.224 283 D C -0.700 175.548 176.300 -0.086 0.000 1.157 283 D CA 0.167 54.080 54.000 -0.145 0.000 0.828 283 D CB 0.523 41.262 40.800 -0.102 0.000 0.974 283 D HN 0.239 nan 8.370 nan 0.000 0.498 284 A N 0.589 123.366 122.820 -0.071 0.000 2.483 284 A HA 0.144 4.446 4.320 -0.030 0.000 0.238 284 A C 0.405 177.992 177.584 0.004 0.000 1.070 284 A CA 0.042 52.074 52.037 -0.009 0.000 0.770 284 A CB 0.419 19.444 19.000 0.042 0.000 1.008 284 A HN 0.003 nan 8.150 nan 0.000 0.497 285 D N -0.201 120.190 120.400 -0.015 0.000 2.294 285 D HA 0.488 5.110 4.640 -0.030 0.000 0.250 285 D C -0.369 175.934 176.300 0.006 0.000 1.058 285 D CA 0.438 54.387 54.000 -0.086 0.000 0.950 285 D CB 1.023 41.743 40.800 -0.133 0.000 1.158 285 D HN 0.521 nan 8.370 nan 0.000 0.453 286 Y N -1.494 118.828 120.300 0.036 0.000 2.568 286 Y HA 0.603 5.135 4.550 -0.029 0.000 0.327 286 Y C -0.500 175.425 175.900 0.042 0.000 1.163 286 Y CA -1.270 56.853 58.100 0.038 0.000 1.219 286 Y CB 0.954 39.422 38.460 0.014 0.000 1.308 286 Y HN 0.012 nan 8.280 nan 0.000 0.503 287 D N 0.629 121.213 120.400 0.308 0.000 2.542 287 D HA 0.193 4.815 4.640 -0.030 0.000 0.252 287 D C -0.285 176.088 176.300 0.122 0.000 1.222 287 D CA -0.347 53.782 54.000 0.215 0.000 0.895 287 D CB 1.290 42.269 40.800 0.298 0.000 1.207 287 D HN 0.675 nan 8.370 nan 0.000 0.558 288 D N 2.248 122.744 120.400 0.161 0.000 2.228 288 D HA -0.157 4.465 4.640 -0.030 0.000 0.203 288 D C 1.554 177.812 176.300 -0.069 0.000 0.988 288 D CA 0.811 54.834 54.000 0.039 0.000 0.864 288 D CB 0.466 41.306 40.800 0.066 0.000 0.928 288 D HN 0.370 nan 8.370 nan 0.000 0.469 289 K N 0.520 120.892 120.400 -0.047 0.000 2.211 289 K HA -0.116 4.186 4.320 -0.030 0.000 0.204 289 K C 2.080 178.475 176.600 -0.342 0.000 1.047 289 K CA 0.103 56.349 56.287 -0.069 0.000 0.935 289 K CB -0.595 31.996 32.500 0.151 0.000 0.728 289 K HN 0.228 nan 8.250 nan 0.000 0.452 290 L N 1.360 122.109 121.223 -0.790 0.000 2.013 290 L HA -0.191 4.131 4.340 -0.030 0.000 0.212 290 L C 1.900 178.517 176.870 -0.422 0.000 1.073 290 L CA 1.639 55.885 54.840 -0.990 0.000 0.753 290 L CB -0.352 41.163 42.059 -0.908 0.000 0.890 290 L HN 0.009 nan 8.230 nan 0.000 0.432 291 I N -0.409 119.990 120.570 -0.284 0.000 2.286 291 I HA -0.203 3.950 4.170 -0.030 0.000 0.245 291 I C 2.501 178.535 176.117 -0.138 0.000 1.104 291 I CA 1.423 62.612 61.300 -0.185 0.000 1.397 291 I CB -1.521 36.385 38.000 -0.155 0.000 1.072 291 I HN 0.513 nan 8.210 nan 0.000 0.417 292 E N 1.899 122.027 120.200 -0.121 0.000 2.058 292 E HA -0.254 4.078 4.350 -0.030 0.000 0.194 292 E C 2.128 178.680 176.600 -0.080 0.000 0.997 292 E CA 1.623 57.973 56.400 -0.084 0.000 0.801 292 E CB 0.081 29.746 29.700 -0.058 0.000 0.746 292 E HN 0.425 nan 8.360 nan 0.000 0.450 293 K N -0.045 120.303 120.400 -0.087 0.000 2.097 293 K HA -0.090 4.212 4.320 -0.030 0.000 0.205 293 K C 2.190 178.749 176.600 -0.068 0.000 1.050 293 K CA 0.934 57.190 56.287 -0.053 0.000 0.938 293 K CB -0.121 32.380 32.500 0.002 0.000 0.718 293 K HN 0.160 nan 8.250 nan 0.000 0.442 294 A N 1.068 123.828 122.820 -0.100 0.000 1.933 294 A HA -0.149 4.153 4.320 -0.030 0.000 0.218 294 A C 2.209 179.748 177.584 -0.075 0.000 1.175 294 A CA 1.945 53.927 52.037 -0.091 0.000 0.628 294 A CB -0.900 18.036 19.000 -0.108 0.000 0.814 294 A HN 0.232 nan 8.150 nan 0.000 0.444 295 T N 0.042 114.551 114.554 -0.076 0.000 2.746 295 T HA -0.149 4.183 4.350 -0.030 0.000 0.267 295 T C 1.754 176.415 174.700 -0.065 0.000 1.039 295 T CA 1.703 63.764 62.100 -0.065 0.000 1.142 295 T CB -0.279 68.551 68.868 -0.064 0.000 0.866 295 T HN 0.667 nan 8.240 nan 0.000 0.444 296 E N 0.514 120.672 120.200 -0.071 0.000 2.085 296 E HA -0.088 4.244 4.350 -0.030 0.000 0.194 296 E C 2.166 178.731 176.600 -0.059 0.000 0.994 296 E CA 1.015 57.371 56.400 -0.073 0.000 0.801 296 E CB -0.302 29.359 29.700 -0.065 0.000 0.743 296 E HN 0.472 nan 8.360 nan 0.000 0.453 297 I N 0.475 121.014 120.570 -0.052 0.000 2.226 297 I HA -0.261 3.891 4.170 -0.030 0.000 0.245 297 I C 2.342 178.433 176.117 -0.043 0.000 1.100 297 I CA 0.705 61.977 61.300 -0.046 0.000 1.374 297 I CB -0.195 37.774 38.000 -0.053 0.000 1.057 297 I HN -0.004 nan 8.210 nan 0.000 0.413 298 V N 1.082 120.969 119.914 -0.046 0.000 2.287 298 V HA -0.300 3.802 4.120 -0.030 0.000 0.248 298 V C 2.365 178.443 176.094 -0.025 0.000 1.053 298 V CA 1.892 64.168 62.300 -0.041 0.000 1.027 298 V CB -0.491 31.305 31.823 -0.045 0.000 0.646 298 V HN 0.377 nan 8.190 nan 0.000 0.447 299 L N -0.823 120.387 121.223 -0.021 0.000 2.141 299 L HA -0.207 4.115 4.340 -0.030 0.000 0.209 299 L C 2.656 179.529 176.870 0.004 0.000 1.094 299 L CA 1.400 56.243 54.840 0.006 0.000 0.763 299 L CB -0.614 41.429 42.059 -0.028 0.000 0.908 299 L HN 0.401 nan 8.230 nan 0.000 0.437 300 Q N -0.303 119.486 119.800 -0.020 0.000 2.096 300 Q HA -0.213 4.109 4.340 -0.030 0.000 0.204 300 Q C 2.184 178.181 176.000 -0.005 0.000 0.982 300 Q CA 1.349 57.144 55.803 -0.014 0.000 0.850 300 Q CB 0.006 28.730 28.738 -0.024 0.000 0.901 300 Q HN 0.433 nan 8.270 nan 0.000 0.422 301 E N 0.504 120.697 120.200 -0.011 0.000 2.047 301 E HA -0.113 4.219 4.350 -0.030 0.000 0.191 301 E C 2.115 178.711 176.600 -0.007 0.000 0.987 301 E CA 0.833 57.227 56.400 -0.012 0.000 0.799 301 E CB -0.082 29.606 29.700 -0.021 0.000 0.752 301 E HN 0.366 nan 8.360 nan 0.000 0.449 302 L N 0.308 121.528 121.223 -0.004 0.000 2.109 302 L HA -0.058 4.264 4.340 -0.030 0.000 0.207 302 L C 2.192 179.074 176.870 0.020 0.000 1.086 302 L CA 0.750 55.589 54.840 -0.002 0.000 0.760 302 L CB -0.089 41.967 42.059 -0.004 0.000 0.910 302 L HN -0.081 nan 8.230 nan 0.000 0.437 303 R N -0.311 120.216 120.500 0.044 0.000 2.359 303 R HA 0.193 4.515 4.340 -0.030 0.000 0.231 303 R C -0.140 176.188 176.300 0.047 0.000 0.913 303 R CA 0.050 56.191 56.100 0.069 0.000 1.075 303 R CB -0.002 30.379 30.300 0.136 0.000 1.087 303 R HN 0.348 nan 8.270 nan 0.000 0.515 304 N N 0.000 118.716 118.700 0.026 0.000 1.763 304 N HA 0.000 4.722 4.740 -0.030 0.000 0.220 304 N CA 0.000 53.061 53.050 0.018 0.000 0.885 304 N CB 0.000 38.495 38.487 0.013 0.000 1.341 304 N HN 0.000 nan 8.380 nan 0.000 0.667