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 2i3w_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDCKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.624 176.600 0.040 0.000 0.988 4 K CA 0.000 56.300 56.287 0.022 0.000 0.838 4 K CB 0.000 32.517 32.500 0.029 0.000 1.064 5 T N 1.642 116.216 114.554 0.034 0.000 2.853 5 T HA 0.386 4.736 4.350 -0.000 0.000 0.317 5 T C -0.599 174.122 174.700 0.035 0.000 1.059 5 T CA -0.446 61.691 62.100 0.062 0.000 0.954 5 T CB 1.149 70.047 68.868 0.050 0.000 0.994 5 T HN -0.071 nan 8.240 nan 0.000 0.479 6 V N 4.600 124.522 119.914 0.013 0.000 2.557 6 V HA 0.018 4.138 4.120 -0.000 0.000 0.301 6 V C 0.645 176.755 176.094 0.026 0.000 1.026 6 V CA -0.140 62.108 62.300 -0.087 0.000 1.137 6 V CB 0.440 32.023 31.823 -0.401 0.000 0.917 6 V HN 0.595 nan 8.190 nan 0.000 0.484 7 V N 6.842 126.752 119.914 -0.007 0.000 2.368 7 V HA 0.180 4.300 4.120 -0.000 0.000 0.266 7 V C 0.167 176.271 176.094 0.016 0.000 1.045 7 V CA -0.299 62.016 62.300 0.024 0.000 0.899 7 V CB 1.306 33.132 31.823 0.004 0.000 1.006 7 V HN 0.620 nan 8.190 nan 0.000 0.470 8 V N 4.603 124.558 119.914 0.068 0.000 2.364 8 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 8 V C 0.584 176.680 176.094 0.005 0.000 1.036 8 V CA -0.081 62.244 62.300 0.043 0.000 0.880 8 V CB 1.486 33.373 31.823 0.106 0.000 0.991 8 V HN 0.891 nan 8.190 nan 0.000 0.460 9 T N 4.086 118.622 114.554 -0.030 0.000 2.837 9 T HA 0.585 4.934 4.350 -0.000 0.000 0.285 9 T C -0.165 174.487 174.700 -0.080 0.000 0.984 9 T CA 0.075 62.141 62.100 -0.056 0.000 1.049 9 T CB 1.272 70.106 68.868 -0.058 0.000 0.947 9 T HN 0.917 nan 8.240 nan 0.000 0.472 10 T N 3.509 117.989 114.554 -0.123 0.000 2.681 10 T HA 0.702 5.052 4.350 -0.000 0.000 0.296 10 T C -1.661 172.914 174.700 -0.208 0.000 1.157 10 T CA -0.692 61.315 62.100 -0.155 0.000 1.025 10 T CB 1.176 69.953 68.868 -0.152 0.000 1.441 10 T HN 0.675 nan 8.240 nan 0.000 0.504 11 I N 1.275 121.704 120.570 -0.235 0.000 2.769 11 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 11 I C -1.216 174.783 176.117 -0.197 0.000 1.128 11 I CA -1.375 59.768 61.300 -0.261 0.000 1.031 11 I CB 1.790 39.524 38.000 -0.443 0.000 1.235 11 I HN 0.591 nan 8.210 nan 0.000 0.423 12 L N 5.848 126.979 121.223 -0.155 0.000 2.407 12 L HA 0.322 4.662 4.340 -0.000 0.000 0.282 12 L C -0.676 176.170 176.870 -0.040 0.000 1.110 12 L CA 0.347 55.130 54.840 -0.095 0.000 0.863 12 L CB -0.033 41.987 42.059 -0.064 0.000 1.207 12 L HN 0.468 nan 8.230 nan 0.000 0.454 13 E N 2.147 122.340 120.200 -0.012 0.000 2.334 13 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 13 E C -1.145 175.473 176.600 0.030 0.000 0.899 13 E CA -0.325 56.115 56.400 0.066 0.000 0.813 13 E CB 1.434 31.221 29.700 0.144 0.000 1.318 13 E HN 0.377 nan 8.360 nan 0.000 0.399 14 S N 5.756 121.419 115.700 -0.063 0.000 2.549 14 S HA 0.250 4.720 4.470 -0.000 0.000 0.279 14 S C -1.817 172.374 174.600 -0.681 0.000 1.321 14 S CA -0.730 57.276 58.200 -0.324 0.000 1.054 14 S CB 0.883 63.968 63.200 -0.192 0.000 0.899 14 S HN 0.497 nan 8.310 nan 0.000 0.497 15 P HA 0.189 nan 4.420 nan 0.000 0.263 15 P C -0.043 176.777 177.300 -0.800 0.000 1.448 15 P CA -0.041 62.448 63.100 -1.019 0.000 0.983 15 P CB 0.012 30.933 31.700 -1.298 0.000 1.481 16 Y N 0.232 120.301 120.300 -0.385 0.000 2.163 16 Y HA -0.015 4.535 4.550 -0.000 0.000 0.288 16 Y C 1.428 177.159 175.900 -0.282 0.000 1.136 16 Y CA 1.057 59.018 58.100 -0.231 0.000 1.147 16 Y CB -0.222 38.177 38.460 -0.103 0.000 0.987 16 Y HN -0.240 nan 8.280 nan 0.000 0.509 17 V N 1.031 120.886 119.914 -0.098 0.000 2.668 17 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 17 V C -0.627 175.398 176.094 -0.115 0.000 1.071 17 V CA -0.987 61.230 62.300 -0.139 0.000 0.894 17 V CB 1.889 33.625 31.823 -0.145 0.000 1.008 17 V HN 0.074 nan 8.190 nan 0.000 0.425 18 M N 4.489 124.041 119.600 -0.080 0.000 2.520 18 M HA 0.616 5.096 4.480 -0.000 0.000 0.283 18 M C -1.120 175.214 176.300 0.055 0.000 1.237 18 M CA -0.740 54.544 55.300 -0.027 0.000 0.885 18 M CB 2.530 35.099 32.600 -0.052 0.000 1.727 18 M HN 0.350 nan 8.290 nan 0.000 0.468 19 M N 2.134 121.740 119.600 0.009 0.000 2.188 19 M HA 0.302 4.782 4.480 -0.000 0.000 0.354 19 M C -0.084 176.211 176.300 -0.009 0.000 1.342 19 M CA 0.162 55.414 55.300 -0.078 0.000 1.117 19 M CB -0.080 32.266 32.600 -0.424 0.000 1.670 19 M HN 0.557 nan 8.290 nan 0.000 0.466 20 K N 1.551 121.978 120.400 0.043 0.000 2.397 20 K HA -0.102 4.218 4.320 -0.000 0.000 0.265 20 K C 1.099 177.789 176.600 0.149 0.000 0.982 20 K CA -0.003 56.342 56.287 0.096 0.000 0.931 20 K CB 0.579 33.126 32.500 0.079 0.000 0.943 20 K HN 0.370 nan 8.250 nan 0.000 0.501 21 K N 1.952 122.423 120.400 0.118 0.000 2.032 21 K HA -0.241 4.079 4.320 -0.000 0.000 0.218 21 K C 0.515 177.188 176.600 0.122 0.000 1.054 21 K CA 2.135 58.488 56.287 0.109 0.000 0.941 21 K CB -0.151 32.389 32.500 0.068 0.000 0.720 21 K HN 0.772 nan 8.250 nan 0.000 0.449 22 N N -0.580 118.162 118.700 0.070 0.000 2.886 22 N HA 0.063 4.803 4.740 -0.000 0.000 0.285 22 N C 0.036 175.510 175.510 -0.060 0.000 1.706 22 N CA -0.156 52.880 53.050 -0.022 0.000 0.904 22 N CB 0.139 38.603 38.487 -0.037 0.000 1.224 22 N HN 0.413 nan 8.380 nan 0.000 0.488 23 H N -0.109 118.938 119.070 -0.038 0.000 2.421 23 H HA 0.029 4.585 4.556 -0.000 0.000 0.298 23 H C 1.256 176.541 175.328 -0.073 0.000 1.087 23 H CA 0.839 56.840 56.048 -0.078 0.000 1.330 23 H CB 0.141 29.845 29.762 -0.096 0.000 1.388 23 H HN 0.255 nan 8.280 nan 0.000 0.526 24 E N 0.590 120.443 120.200 -0.579 0.000 2.209 24 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 24 E C 1.546 178.051 176.600 -0.160 0.000 0.993 24 E CA 0.882 57.080 56.400 -0.336 0.000 0.819 24 E CB -0.027 29.463 29.700 -0.349 0.000 0.745 24 E HN 0.612 nan 8.360 nan 0.000 0.477 25 M N 0.056 119.575 119.600 -0.135 0.000 2.495 25 M HA 0.160 4.640 4.480 -0.000 0.000 0.237 25 M C 0.829 177.093 176.300 -0.060 0.000 1.131 25 M CA 0.250 55.502 55.300 -0.080 0.000 1.032 25 M CB -0.139 32.421 32.600 -0.066 0.000 1.513 25 M HN -0.080 nan 8.290 nan 0.000 0.488 26 L N -0.249 120.935 121.223 -0.064 0.000 2.331 26 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 26 L C -0.037 176.794 176.870 -0.064 0.000 1.015 26 L CA -0.691 54.115 54.840 -0.056 0.000 0.807 26 L CB 1.490 43.516 42.059 -0.055 0.000 1.293 26 L HN 0.056 nan 8.230 nan 0.000 0.451 27 E N -0.709 119.453 120.200 -0.064 0.000 2.393 27 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 27 E C -0.170 176.390 176.600 -0.066 0.000 0.918 27 E CA -0.376 55.988 56.400 -0.060 0.000 0.773 27 E CB 2.171 31.848 29.700 -0.038 0.000 1.275 27 E HN 0.759 nan 8.360 nan 0.000 0.451 28 G N 2.053 110.823 108.800 -0.051 0.000 2.574 28 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.286 28 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.286 28 G C 0.527 175.411 174.900 -0.027 0.000 1.212 28 G CA 0.498 45.582 45.100 -0.026 0.000 0.979 28 G HN 0.598 nan 8.290 nan 0.000 0.557 29 N N 1.556 120.258 118.700 0.004 0.000 2.453 29 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 29 N C 1.839 177.366 175.510 0.028 0.000 1.041 29 N CA 1.363 54.462 53.050 0.082 0.000 0.900 29 N CB -0.183 38.316 38.487 0.021 0.000 0.961 29 N HN 0.573 nan 8.380 nan 0.000 0.443 30 E N 0.621 120.793 120.200 -0.046 0.000 2.472 30 E HA -0.051 4.299 4.350 -0.000 0.000 0.200 30 E C 1.488 178.017 176.600 -0.119 0.000 1.046 30 E CA 0.250 56.621 56.400 -0.048 0.000 0.871 30 E CB -0.040 29.637 29.700 -0.039 0.000 0.806 30 E HN 0.427 nan 8.360 nan 0.000 0.533 31 R N -0.408 119.902 120.500 -0.318 0.000 2.193 31 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 31 R C 0.218 176.231 176.300 -0.478 0.000 1.055 31 R CA 0.599 56.421 56.100 -0.463 0.000 0.995 31 R CB 0.137 29.972 30.300 -0.775 0.000 0.893 31 R HN 0.107 nan 8.270 nan 0.000 0.459 32 Y N 0.407 120.721 120.300 0.024 0.000 2.534 32 Y HA 0.360 4.910 4.550 -0.000 0.000 0.329 32 Y C 0.078 175.976 175.900 -0.003 0.000 1.154 32 Y CA -1.573 56.522 58.100 -0.008 0.000 1.192 32 Y CB 1.147 39.594 38.460 -0.021 0.000 1.275 32 Y HN -0.006 nan 8.280 nan 0.000 0.491 33 E N -0.362 119.904 120.200 0.110 0.000 2.407 33 E HA 0.763 5.113 4.350 -0.000 0.000 0.279 33 E C -0.835 175.530 176.600 -0.393 0.000 1.012 33 E CA -1.137 55.256 56.400 -0.011 0.000 0.800 33 E CB 2.303 32.093 29.700 0.150 0.000 1.276 33 E HN 0.964 nan 8.360 nan 0.000 0.452 34 G N 0.150 108.371 108.800 -0.965 0.000 2.369 34 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.307 34 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.307 34 G C -0.623 173.420 174.900 -1.428 0.000 1.327 34 G CA -0.317 43.753 45.100 -1.717 0.000 0.963 34 G HN 0.609 nan 8.290 nan 0.000 0.590 35 Y N -0.001 119.451 120.300 -1.414 0.000 2.081 35 Y HA -0.175 4.375 4.550 -0.000 0.000 0.280 35 Y C 3.037 178.823 175.900 -0.189 0.000 1.163 35 Y CA 3.200 61.005 58.100 -0.493 0.000 1.135 35 Y CB -0.506 37.917 38.460 -0.062 0.000 0.970 35 Y HN 0.560 nan 8.280 nan 0.000 0.498 36 C N -0.984 118.400 119.300 0.141 0.000 2.432 36 C HA -0.100 4.360 4.460 -0.000 0.000 0.280 36 C C 2.787 177.738 174.990 -0.065 0.000 1.353 36 C CA 0.894 59.950 59.018 0.064 0.000 1.766 36 C CB -1.191 26.617 27.740 0.113 0.000 1.924 36 C HN 0.518 nan 8.230 nan 0.000 0.509 37 V N 1.078 120.935 119.914 -0.095 0.000 2.358 37 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 37 V C 2.112 178.208 176.094 0.004 0.000 1.047 37 V CA 2.125 64.413 62.300 -0.020 0.000 1.035 37 V CB -0.615 31.209 31.823 0.001 0.000 0.658 37 V HN 0.464 nan 8.190 nan 0.000 0.452 38 D N -0.022 120.366 120.400 -0.020 0.000 2.084 38 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 38 D C 1.992 178.240 176.300 -0.086 0.000 0.985 38 D CA 1.083 55.096 54.000 0.021 0.000 0.826 38 D CB -0.444 40.430 40.800 0.125 0.000 0.978 38 D HN 0.300 nan 8.370 nan 0.000 0.456 39 L N 1.124 122.223 121.223 -0.207 0.000 2.043 39 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 39 L C 2.078 178.827 176.870 -0.202 0.000 1.075 39 L CA 1.892 56.575 54.840 -0.263 0.000 0.752 39 L CB -0.878 40.941 42.059 -0.399 0.000 0.891 39 L HN -0.008 nan 8.230 nan 0.000 0.432 40 A N -0.380 122.327 122.820 -0.190 0.000 1.851 40 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 40 A C 2.504 179.842 177.584 -0.411 0.000 1.195 40 A CA 2.505 54.363 52.037 -0.298 0.000 0.622 40 A CB -1.464 17.378 19.000 -0.263 0.000 0.831 40 A HN 0.612 nan 8.150 nan 0.000 0.444 41 A N -0.685 122.018 122.820 -0.195 0.000 1.892 41 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 41 A C 1.963 179.476 177.584 -0.117 0.000 1.188 41 A CA 2.021 54.026 52.037 -0.052 0.000 0.631 41 A CB -0.560 18.497 19.000 0.096 0.000 0.822 41 A HN 0.538 nan 8.150 nan 0.000 0.447 42 E N -0.164 119.974 120.200 -0.102 0.000 2.031 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 42 E C 2.073 178.623 176.600 -0.084 0.000 0.994 42 E CA 1.248 57.608 56.400 -0.065 0.000 0.800 42 E CB -0.483 29.190 29.700 -0.046 0.000 0.752 42 E HN 0.735 nan 8.360 nan 0.000 0.447 43 I N 1.184 121.668 120.570 -0.142 0.000 2.127 43 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 43 I C 2.507 178.432 176.117 -0.321 0.000 1.075 43 I CA 1.244 62.465 61.300 -0.133 0.000 1.334 43 I CB -0.408 37.537 38.000 -0.091 0.000 1.040 43 I HN 0.011 nan 8.210 nan 0.000 0.405 44 A N 0.382 122.813 122.820 -0.649 0.000 2.024 44 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 44 A C 2.385 179.534 177.584 -0.725 0.000 1.164 44 A CA 1.951 53.170 52.037 -1.363 0.000 0.643 44 A CB -0.523 17.808 19.000 -1.115 0.000 0.806 44 A HN 0.416 nan 8.150 nan 0.000 0.451 45 K N -1.607 118.589 120.400 -0.338 0.000 2.021 45 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 45 K C 1.976 178.483 176.600 -0.154 0.000 1.047 45 K CA 1.054 57.227 56.287 -0.190 0.000 0.943 45 K CB -0.367 32.060 32.500 -0.122 0.000 0.725 45 K HN 0.545 nan 8.250 nan 0.000 0.439 46 H N -0.307 118.680 119.070 -0.139 0.000 2.518 46 H HA -0.049 4.507 4.556 -0.000 0.000 0.289 46 H C 1.632 176.927 175.328 -0.054 0.000 1.051 46 H CA 1.183 57.185 56.048 -0.076 0.000 1.280 46 H CB 0.202 29.931 29.762 -0.055 0.000 1.380 46 H HN 0.323 nan 8.280 nan 0.000 0.566 47 C N -0.926 118.387 119.300 0.023 0.000 2.791 47 C HA 0.291 4.751 4.460 -0.000 0.000 0.288 47 C C 1.292 176.326 174.990 0.073 0.000 1.271 47 C CA 0.536 59.610 59.018 0.093 0.000 1.726 47 C CB -0.257 27.625 27.740 0.238 0.000 2.145 47 C HN 0.753 nan 8.230 nan 0.000 0.572 48 G N 2.190 110.947 108.800 -0.073 0.000 2.422 48 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.290 48 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.290 48 G C -0.523 174.439 174.900 0.104 0.000 1.059 48 G CA 0.487 45.574 45.100 -0.022 0.000 1.242 48 G HN 0.880 nan 8.290 nan 0.000 0.520 49 F N -1.477 118.516 119.950 0.072 0.000 2.619 49 F HA 0.834 5.361 4.527 -0.000 0.000 0.308 49 F C -0.471 175.421 175.800 0.153 0.000 1.097 49 F CA -2.510 55.542 58.000 0.086 0.000 0.953 49 F CB 1.269 40.311 39.000 0.069 0.000 1.287 49 F HN 0.213 nan 8.300 nan 0.000 0.446 50 K N 1.887 122.554 120.400 0.445 0.000 2.154 50 K HA 0.546 4.866 4.320 -0.000 0.000 0.264 50 K C -1.591 175.327 176.600 0.529 0.000 1.008 50 K CA -0.428 56.053 56.287 0.324 0.000 0.937 50 K CB 0.959 33.547 32.500 0.146 0.000 1.002 50 K HN 0.817 nan 8.250 nan 0.000 0.469 51 Y N -0.600 119.845 120.300 0.241 0.000 2.597 51 Y HA 0.495 5.045 4.550 -0.000 0.000 0.340 51 Y C -1.563 174.414 175.900 0.129 0.000 1.097 51 Y CA -1.303 56.934 58.100 0.229 0.000 1.037 51 Y CB 1.180 39.866 38.460 0.378 0.000 1.305 51 Y HN 0.417 nan 8.280 nan 0.000 0.463 52 K N 2.691 123.202 120.400 0.186 0.000 2.378 52 K HA 0.621 4.940 4.320 -0.000 0.000 0.252 52 K C -1.828 174.883 176.600 0.185 0.000 0.931 52 K CA -0.753 55.586 56.287 0.087 0.000 0.794 52 K CB 1.562 34.096 32.500 0.058 0.000 1.181 52 K HN 0.910 nan 8.250 nan 0.000 0.425 53 L N 3.410 124.740 121.223 0.178 0.000 2.276 53 L HA 0.396 4.736 4.340 -0.000 0.000 0.286 53 L C -0.466 176.449 176.870 0.075 0.000 1.061 53 L CA -0.461 54.467 54.840 0.147 0.000 0.807 53 L CB 1.653 43.821 42.059 0.181 0.000 1.177 53 L HN 0.683 nan 8.230 nan 0.000 0.429 54 T N 3.345 117.893 114.554 -0.011 0.000 2.881 54 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 54 T C -0.202 174.433 174.700 -0.108 0.000 1.000 54 T CA -0.586 61.499 62.100 -0.024 0.000 0.978 54 T CB 2.011 70.882 68.868 0.006 0.000 0.997 54 T HN 0.138 nan 8.240 nan 0.000 0.443 55 I N 2.848 123.346 120.570 -0.120 0.000 2.396 55 I HA 0.133 4.302 4.170 -0.000 0.000 0.289 55 I C 1.062 177.126 176.117 -0.089 0.000 1.056 55 I CA -0.854 60.356 61.300 -0.150 0.000 1.365 55 I CB 0.672 38.594 38.000 -0.129 0.000 1.407 55 I HN 0.459 nan 8.210 nan 0.000 0.509 56 V N 7.996 127.846 119.914 -0.106 0.000 2.678 56 V HA -0.083 4.037 4.120 -0.000 0.000 0.304 56 V C 1.714 177.781 176.094 -0.045 0.000 1.086 56 V CA 1.165 63.419 62.300 -0.076 0.000 1.246 56 V CB 0.801 32.559 31.823 -0.108 0.000 0.861 56 V HN 1.057 nan 8.190 nan 0.000 0.491 57 G N 5.077 113.866 108.800 -0.018 0.000 2.476 57 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 57 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 57 G C 0.896 175.798 174.900 0.002 0.000 1.164 57 G CA 0.962 46.061 45.100 -0.001 0.000 0.768 57 G HN 1.033 nan 8.290 nan 0.000 0.560 58 D N -0.685 119.719 120.400 0.007 0.000 2.328 58 D HA 0.241 4.881 4.640 -0.000 0.000 0.221 58 D C 1.650 177.953 176.300 0.006 0.000 1.072 58 D CA 0.449 54.459 54.000 0.016 0.000 0.850 58 D CB -0.645 40.176 40.800 0.035 0.000 0.922 58 D HN 0.523 nan 8.370 nan 0.000 0.516 59 G N 0.290 109.076 108.800 -0.023 0.000 2.203 59 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 59 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 59 G C 0.028 174.897 174.900 -0.052 0.000 1.012 59 G CA 0.586 45.658 45.100 -0.047 0.000 0.749 59 G HN 0.511 nan 8.290 nan 0.000 0.512 60 K N -1.823 118.552 120.400 -0.042 0.000 2.281 60 K HA 0.615 4.935 4.320 -0.000 0.000 0.242 60 K C 0.574 177.143 176.600 -0.051 0.000 0.971 60 K CA -1.104 55.190 56.287 0.013 0.000 0.834 60 K CB 1.223 33.778 32.500 0.091 0.000 1.181 60 K HN -0.009 nan 8.250 nan 0.000 0.435 61 Y N 0.450 120.786 120.300 0.060 0.000 2.153 61 Y HA 0.099 4.649 4.550 -0.000 0.000 0.289 61 Y C 1.112 177.066 175.900 0.089 0.000 1.119 61 Y CA 1.103 59.235 58.100 0.054 0.000 1.116 61 Y CB 0.528 39.019 38.460 0.052 0.000 1.004 61 Y HN 0.779 nan 8.280 nan 0.000 0.501 62 G N -0.735 108.246 108.800 0.300 0.000 2.026 62 G HA2 0.494 4.454 3.960 -0.000 0.000 0.208 62 G HA3 0.494 4.454 3.960 -0.000 0.000 0.208 62 G C -1.767 173.367 174.900 0.389 0.000 1.640 62 G CA -0.404 44.886 45.100 0.317 0.000 0.946 62 G HN 0.433 nan 8.290 nan 0.000 0.709 63 A N 2.411 125.440 122.820 0.347 0.000 2.587 63 A HA 0.923 5.242 4.320 -0.000 0.000 0.293 63 A C -0.362 177.110 177.584 -0.186 0.000 1.087 63 A CA -0.830 51.281 52.037 0.125 0.000 0.692 63 A CB 1.817 20.840 19.000 0.039 0.000 1.291 63 A HN 1.062 nan 8.150 nan 0.000 0.407 64 R N 1.811 121.888 120.500 -0.706 0.000 2.215 64 R HA 0.180 4.520 4.340 -0.000 0.000 0.337 64 R C -0.910 175.139 176.300 -0.418 0.000 1.010 64 R CA -0.463 55.092 56.100 -0.909 0.000 0.871 64 R CB 0.514 29.899 30.300 -1.525 0.000 1.134 64 R HN 0.871 nan 8.270 nan 0.000 0.477 65 D N 3.863 124.116 120.400 -0.244 0.000 2.520 65 D HA -0.086 4.554 4.640 -0.000 0.000 0.243 65 D C 0.881 177.095 176.300 -0.142 0.000 1.160 65 D CA 0.460 54.376 54.000 -0.139 0.000 0.877 65 D CB 1.309 42.063 40.800 -0.078 0.000 1.150 65 D HN 0.682 nan 8.370 nan 0.000 0.494 66 A N 5.049 127.803 122.820 -0.110 0.000 1.917 66 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 66 A C 1.736 179.281 177.584 -0.065 0.000 1.182 66 A CA 1.562 53.547 52.037 -0.088 0.000 0.633 66 A CB -0.102 18.865 19.000 -0.055 0.000 0.819 66 A HN 0.681 nan 8.150 nan 0.000 0.448 67 D N -0.621 119.748 120.400 -0.051 0.000 2.092 67 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 67 D C 2.396 178.673 176.300 -0.038 0.000 0.978 67 D CA 2.495 56.473 54.000 -0.037 0.000 0.861 67 D CB -1.001 39.783 40.800 -0.027 0.000 1.005 67 D HN 0.571 nan 8.370 nan 0.000 0.450 68 T N -1.269 113.261 114.554 -0.040 0.000 2.915 68 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 68 T C 1.064 175.740 174.700 -0.040 0.000 1.071 68 T CA 1.220 63.299 62.100 -0.034 0.000 1.132 68 T CB -0.001 68.849 68.868 -0.030 0.000 0.878 68 T HN 0.213 nan 8.240 nan 0.000 0.479 69 K N -0.084 120.271 120.400 -0.074 0.000 3.500 69 K HA -0.124 4.196 4.320 -0.000 0.000 0.313 69 K C -0.357 176.185 176.600 -0.097 0.000 1.338 69 K CA 0.664 56.883 56.287 -0.113 0.000 0.963 69 K CB -2.113 30.351 32.500 -0.060 0.000 1.267 69 K HN 0.527 nan 8.250 nan 0.000 0.448 70 I N 1.098 121.650 120.570 -0.031 0.000 2.441 70 I HA 0.067 4.237 4.170 -0.000 0.000 0.287 70 I C 0.720 176.915 176.117 0.129 0.000 1.049 70 I CA -0.324 61.043 61.300 0.113 0.000 1.381 70 I CB 0.282 38.310 38.000 0.047 0.000 1.409 70 I HN -0.006 nan 8.210 nan 0.000 0.523 71 W N 6.412 127.891 121.300 0.298 0.000 2.218 71 W HA 0.164 4.824 4.660 -0.000 0.000 0.326 71 W C 0.554 177.193 176.519 0.200 0.000 1.276 71 W CA -0.069 57.376 57.345 0.168 0.000 1.210 71 W CB 0.349 29.818 29.460 0.015 0.000 1.143 71 W HN 0.538 nan 8.180 nan 0.000 0.563 72 N N 1.131 120.040 118.700 0.348 0.000 2.906 72 N HA 0.761 5.501 4.740 -0.000 0.000 0.327 72 N C 0.543 176.181 175.510 0.214 0.000 1.344 72 N CA -0.012 53.178 53.050 0.234 0.000 0.823 72 N CB -0.145 38.428 38.487 0.145 0.000 1.351 72 N HN 0.700 nan 8.380 nan 0.000 0.604 73 G N -0.551 108.331 108.800 0.137 0.000 2.633 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 73 G C 0.659 175.593 174.900 0.055 0.000 1.310 73 G CA 0.629 45.782 45.100 0.088 0.000 0.914 73 G HN 0.666 nan 8.290 nan 0.000 0.569 74 M N -0.526 119.079 119.600 0.008 0.000 2.229 74 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 74 M C 2.737 179.008 176.300 -0.049 0.000 1.063 74 M CA 1.730 57.012 55.300 -0.031 0.000 1.114 74 M CB -0.416 32.150 32.600 -0.058 0.000 1.387 74 M HN 0.362 nan 8.290 nan 0.000 0.420 75 V N 0.177 120.075 119.914 -0.027 0.000 2.343 75 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 75 V C 2.585 178.542 176.094 -0.227 0.000 1.051 75 V CA 2.186 64.384 62.300 -0.169 0.000 1.036 75 V CB -1.623 30.098 31.823 -0.171 0.000 0.654 75 V HN 0.609 nan 8.190 nan 0.000 0.451 76 G N -0.498 108.292 108.800 -0.017 0.000 2.418 76 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 76 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 76 G C 1.446 176.318 174.900 -0.046 0.000 1.158 76 G CA 0.777 45.883 45.100 0.010 0.000 0.771 76 G HN 0.567 nan 8.290 nan 0.000 0.545 77 E N -0.374 119.829 120.200 0.006 0.000 2.204 77 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 77 E C 2.405 178.963 176.600 -0.071 0.000 0.990 77 E CA 0.454 56.857 56.400 0.006 0.000 0.821 77 E CB -0.066 29.631 29.700 -0.004 0.000 0.750 77 E HN 0.294 nan 8.360 nan 0.000 0.477 78 L N -0.039 121.089 121.223 -0.159 0.000 2.102 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.202 78 L C 2.321 179.037 176.870 -0.255 0.000 1.076 78 L CA 0.983 55.704 54.840 -0.198 0.000 0.761 78 L CB -0.593 41.318 42.059 -0.247 0.000 0.921 78 L HN -0.048 nan 8.230 nan 0.000 0.444 79 V N -1.282 118.383 119.914 -0.415 0.000 2.392 79 V HA -0.292 3.827 4.120 -0.000 0.000 0.249 79 V C 1.693 177.538 176.094 -0.416 0.000 1.059 79 V CA 1.513 63.494 62.300 -0.532 0.000 1.051 79 V CB -0.714 30.589 31.823 -0.867 0.000 0.658 79 V HN 0.395 nan 8.190 nan 0.000 0.455 80 Y N 0.266 120.542 120.300 -0.040 0.000 2.470 80 Y HA 0.486 5.036 4.550 -0.000 0.000 0.284 80 Y C 1.778 177.664 175.900 -0.023 0.000 1.188 80 Y CA -0.341 57.751 58.100 -0.014 0.000 1.269 80 Y CB -0.443 38.025 38.460 0.013 0.000 1.094 80 Y HN 0.298 nan 8.280 nan 0.000 0.518 81 G N 0.725 109.548 108.800 0.039 0.000 2.198 81 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.257 81 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.257 81 G C 1.182 176.093 174.900 0.018 0.000 1.042 81 G CA 0.769 45.876 45.100 0.012 0.000 0.791 81 G HN 0.392 nan 8.290 nan 0.000 0.502 82 K N -0.175 120.240 120.400 0.025 0.000 2.314 82 K HA 0.635 4.955 4.320 -0.000 0.000 0.198 82 K C 1.214 177.811 176.600 -0.005 0.000 1.045 82 K CA 1.664 57.964 56.287 0.021 0.000 0.988 82 K CB 0.157 32.681 32.500 0.040 0.000 0.783 82 K HN 1.199 nan 8.250 nan 0.000 0.484 83 A N -0.194 122.609 122.820 -0.028 0.000 2.515 83 A HA 0.428 4.748 4.320 -0.000 0.000 0.296 83 A C -0.709 176.832 177.584 -0.071 0.000 1.094 83 A CA -0.645 51.366 52.037 -0.044 0.000 0.718 83 A CB 1.138 20.111 19.000 -0.046 0.000 1.307 83 A HN 0.171 nan 8.150 nan 0.000 0.408 84 D N -0.005 120.345 120.400 -0.083 0.000 2.327 84 D HA 0.187 4.827 4.640 -0.000 0.000 0.205 84 D C 0.200 176.421 176.300 -0.131 0.000 0.989 84 D CA 1.113 55.044 54.000 -0.115 0.000 0.873 84 D CB 0.794 41.507 40.800 -0.145 0.000 0.955 84 D HN 0.481 nan 8.370 nan 0.000 0.515 85 I N -0.395 120.109 120.570 -0.110 0.000 2.908 85 I HA 0.444 4.614 4.170 -0.000 0.000 0.300 85 I C -2.070 174.007 176.117 -0.068 0.000 1.385 85 I CA -0.867 60.374 61.300 -0.099 0.000 1.004 85 I CB 2.225 40.166 38.000 -0.100 0.000 1.309 85 I HN -0.195 nan 8.210 nan 0.000 0.449 86 A N 7.651 130.437 122.820 -0.057 0.000 2.304 86 A HA 0.797 5.117 4.320 -0.000 0.000 0.314 86 A C -1.121 176.475 177.584 0.019 0.000 1.187 86 A CA -0.417 51.601 52.037 -0.032 0.000 0.810 86 A CB 0.727 19.700 19.000 -0.046 0.000 1.183 86 A HN 0.562 nan 8.150 nan 0.000 0.487 87 I N 2.547 123.124 120.570 0.012 0.000 2.466 87 I HA 0.614 4.784 4.170 -0.000 0.000 0.279 87 I C 0.217 176.348 176.117 0.023 0.000 1.033 87 I CA 0.109 61.432 61.300 0.039 0.000 1.123 87 I CB 1.281 39.273 38.000 -0.013 0.000 1.237 87 I HN 0.847 nan 8.210 nan 0.000 0.460 88 A N 7.612 130.476 122.820 0.074 0.000 2.438 88 A HA 0.667 4.987 4.320 -0.000 0.000 0.301 88 A C -2.811 174.704 177.584 -0.115 0.000 1.101 88 A CA -0.783 51.240 52.037 -0.024 0.000 0.621 88 A CB 1.082 20.029 19.000 -0.089 0.000 1.350 88 A HN 0.339 nan 8.150 nan 0.000 0.496 89 P HA 0.306 nan 4.420 nan 0.000 0.226 89 P C -0.839 175.988 177.300 -0.788 0.000 1.783 89 P CA 0.144 62.462 63.100 -1.304 0.000 0.980 89 P CB -0.386 30.207 31.700 -1.845 0.000 1.967 90 L N 1.978 123.063 121.223 -0.229 0.000 2.260 90 L HA 0.295 4.635 4.340 -0.000 0.000 0.289 90 L C 0.209 177.145 176.870 0.111 0.000 1.057 90 L CA 0.190 55.079 54.840 0.082 0.000 0.811 90 L CB 0.599 42.788 42.059 0.217 0.000 1.184 90 L HN -0.022 nan 8.230 nan 0.000 0.429 91 T N 6.249 120.859 114.554 0.093 0.000 2.916 91 T HA 0.290 4.640 4.350 -0.000 0.000 0.303 91 T C 0.478 174.950 174.700 -0.379 0.000 1.025 91 T CA 0.142 62.212 62.100 -0.050 0.000 1.142 91 T CB 0.089 68.910 68.868 -0.078 0.000 0.947 91 T HN 0.391 nan 8.240 nan 0.000 0.544 92 I N 4.141 124.332 120.570 -0.632 0.000 2.337 92 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 92 I C 0.939 176.736 176.117 -0.533 0.000 1.046 92 I CA -0.225 60.418 61.300 -1.095 0.000 1.324 92 I CB 0.490 37.972 38.000 -0.863 0.000 1.409 92 I HN 0.701 nan 8.210 nan 0.000 0.494 93 T N 3.021 117.353 114.554 -0.369 0.000 2.903 93 T HA 0.473 4.823 4.350 -0.000 0.000 0.299 93 T C 0.908 175.596 174.700 -0.020 0.000 1.093 93 T CA -0.897 61.127 62.100 -0.127 0.000 1.002 93 T CB 1.612 70.458 68.868 -0.037 0.000 1.127 93 T HN 0.380 nan 8.240 nan 0.000 0.488 94 L N 1.614 122.832 121.223 -0.007 0.000 2.042 94 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 94 L C 2.831 179.746 176.870 0.075 0.000 1.076 94 L CA 1.109 55.966 54.840 0.027 0.000 0.749 94 L CB -0.764 41.300 42.059 0.009 0.000 0.893 94 L HN 0.597 nan 8.230 nan 0.000 0.432 95 V N -0.094 119.877 119.914 0.094 0.000 2.392 95 V HA -0.289 3.830 4.120 -0.000 0.000 0.249 95 V C 2.575 178.811 176.094 0.237 0.000 1.059 95 V CA 1.843 64.245 62.300 0.170 0.000 1.051 95 V CB -0.614 31.321 31.823 0.186 0.000 0.658 95 V HN 0.432 nan 8.190 nan 0.000 0.455 96 R N -0.459 120.164 120.500 0.204 0.000 2.119 96 R HA -0.058 4.282 4.340 -0.000 0.000 0.222 96 R C 2.206 178.554 176.300 0.080 0.000 1.088 96 R CA 0.855 57.017 56.100 0.102 0.000 0.984 96 R CB -0.203 30.250 30.300 0.255 0.000 0.884 96 R HN 0.552 nan 8.270 nan 0.000 0.447 97 E N 0.909 121.237 120.200 0.213 0.000 2.333 97 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 97 E C 1.300 177.913 176.600 0.023 0.000 1.007 97 E CA 0.916 57.410 56.400 0.156 0.000 0.845 97 E CB 0.133 29.934 29.700 0.167 0.000 0.766 97 E HN 0.413 nan 8.360 nan 0.000 0.507 98 E N -0.316 119.899 120.200 0.026 0.000 2.274 98 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 98 E C 1.744 178.318 176.600 -0.044 0.000 0.996 98 E CA 1.210 57.620 56.400 0.016 0.000 0.840 98 E CB 0.405 30.151 29.700 0.078 0.000 0.772 98 E HN 0.241 nan 8.360 nan 0.000 0.491 99 V N -1.804 118.018 119.914 -0.154 0.000 3.432 99 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 99 V C 0.462 176.340 176.094 -0.360 0.000 1.464 99 V CA -0.467 61.670 62.300 -0.271 0.000 1.046 99 V CB -0.411 31.147 31.823 -0.441 0.000 0.887 99 V HN 0.118 nan 8.190 nan 0.000 0.441 100 I N -3.152 117.202 120.570 -0.361 0.000 3.093 100 I HA 0.717 4.887 4.170 -0.000 0.000 0.308 100 I C -1.857 174.008 176.117 -0.420 0.000 1.303 100 I CA -0.798 60.246 61.300 -0.427 0.000 0.975 100 I CB 2.256 39.904 38.000 -0.588 0.000 1.286 100 I HN -0.195 nan 8.210 nan 0.000 0.459 101 D N 2.093 122.243 120.400 -0.416 0.000 2.185 101 D HA 0.577 5.217 4.640 -0.000 0.000 0.247 101 D C -1.285 174.752 176.300 -0.437 0.000 1.027 101 D CA 0.096 53.913 54.000 -0.305 0.000 0.861 101 D CB 2.283 42.989 40.800 -0.156 0.000 1.202 101 D HN 0.263 nan 8.370 nan 0.000 0.453 102 F N 0.371 120.292 119.950 -0.048 0.000 2.538 102 F HA 0.273 4.800 4.527 -0.000 0.000 0.325 102 F C 1.185 176.977 175.800 -0.013 0.000 1.066 102 F CA -0.747 57.235 58.000 -0.030 0.000 0.946 102 F CB 1.612 40.587 39.000 -0.042 0.000 1.199 102 F HN 0.162 nan 8.300 nan 0.000 0.473 103 S N 1.381 117.217 115.700 0.226 0.000 2.686 103 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 103 S C -0.153 174.519 174.600 0.120 0.000 1.194 103 S CA -1.026 57.259 58.200 0.143 0.000 0.990 103 S CB 0.700 63.992 63.200 0.154 0.000 1.029 103 S HN 0.364 nan 8.310 nan 0.000 0.560 104 K N 1.885 122.334 120.400 0.081 0.000 2.336 104 K HA 0.282 4.602 4.320 -0.000 0.000 0.262 104 K C -2.318 174.298 176.600 0.027 0.000 0.992 104 K CA -1.698 54.611 56.287 0.038 0.000 0.927 104 K CB -0.416 32.105 32.500 0.034 0.000 0.956 104 K HN 0.542 nan 8.250 nan 0.000 0.495 105 P HA 0.049 nan 4.420 nan 0.000 0.276 105 P C 0.013 177.281 177.300 -0.054 0.000 1.230 105 P CA -0.099 62.906 63.100 -0.159 0.000 0.776 105 P CB 0.195 31.760 31.700 -0.224 0.000 0.888 106 F N 0.939 120.937 119.950 0.080 0.000 2.727 106 F HA 0.549 5.076 4.527 -0.000 0.000 0.302 106 F C 0.411 176.277 175.800 0.110 0.000 1.097 106 F CA -0.687 57.385 58.000 0.119 0.000 1.330 106 F CB 0.072 39.192 39.000 0.200 0.000 1.084 106 F HN 0.138 nan 8.300 nan 0.000 0.578 107 M N 0.070 119.614 119.600 -0.093 0.000 2.523 107 M HA 0.468 4.948 4.480 -0.000 0.000 0.287 107 M C -1.641 174.479 176.300 -0.299 0.000 1.160 107 M CA -0.220 55.033 55.300 -0.078 0.000 0.902 107 M CB 2.059 34.717 32.600 0.097 0.000 1.752 107 M HN -0.126 nan 8.290 nan 0.000 0.504 108 S N 4.337 119.878 115.700 -0.266 0.000 2.593 108 S HA 0.932 5.402 4.470 -0.000 0.000 0.297 108 S C -1.190 173.193 174.600 -0.361 0.000 1.112 108 S CA -0.814 57.195 58.200 -0.319 0.000 1.043 108 S CB 1.675 64.746 63.200 -0.216 0.000 1.054 108 S HN 0.585 nan 8.310 nan 0.000 0.516 109 L N -0.819 120.163 121.223 -0.403 0.000 2.765 109 L HA 1.017 5.357 4.340 -0.000 0.000 0.263 109 L C -0.503 176.180 176.870 -0.311 0.000 1.068 109 L CA -0.752 53.879 54.840 -0.348 0.000 0.903 109 L CB 0.938 42.729 42.059 -0.447 0.000 1.512 109 L HN 0.794 nan 8.230 nan 0.000 0.404 110 G N 0.015 108.662 108.800 -0.256 0.000 2.690 110 G HA2 0.639 4.599 3.960 -0.000 0.000 0.293 110 G HA3 0.639 4.599 3.960 -0.000 0.000 0.293 110 G C -1.147 173.592 174.900 -0.268 0.000 1.399 110 G CA -0.810 44.125 45.100 -0.275 0.000 0.890 110 G HN 0.628 nan 8.290 nan 0.000 0.485 111 I N 1.525 121.874 120.570 -0.368 0.000 2.634 111 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 111 I C 0.844 176.837 176.117 -0.207 0.000 1.124 111 I CA 0.268 61.371 61.300 -0.328 0.000 1.417 111 I CB 1.192 38.875 38.000 -0.529 0.000 1.396 111 I HN 0.617 nan 8.210 nan 0.000 0.571 112 S N 6.010 121.636 115.700 -0.123 0.000 2.720 112 S HA 0.705 5.175 4.470 -0.000 0.000 0.287 112 S C -0.777 173.799 174.600 -0.040 0.000 1.168 112 S CA -0.979 57.181 58.200 -0.066 0.000 0.832 112 S CB 1.814 64.988 63.200 -0.043 0.000 1.166 112 S HN 0.400 nan 8.310 nan 0.000 0.493 113 I N 1.412 121.970 120.570 -0.020 0.000 2.378 113 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 113 I C -0.442 175.680 176.117 0.009 0.000 0.992 113 I CA -0.525 60.764 61.300 -0.019 0.000 1.154 113 I CB 1.754 39.734 38.000 -0.032 0.000 1.315 113 I HN 0.641 nan 8.210 nan 0.000 0.448 114 M N 8.206 127.826 119.600 0.034 0.000 2.294 114 M HA 0.655 5.135 4.480 -0.000 0.000 0.335 114 M C -1.544 174.801 176.300 0.075 0.000 1.079 114 M CA -0.510 54.842 55.300 0.085 0.000 0.982 114 M CB 1.580 34.285 32.600 0.174 0.000 1.651 114 M HN 0.588 nan 8.290 nan 0.000 0.437 115 I N 1.378 121.988 120.570 0.066 0.000 3.074 115 I HA 0.560 4.730 4.170 -0.000 0.000 0.310 115 I C -1.062 175.096 176.117 0.068 0.000 1.153 115 I CA -0.962 60.372 61.300 0.057 0.000 0.993 115 I CB 1.647 39.662 38.000 0.025 0.000 1.237 115 I HN 0.683 nan 8.210 nan 0.000 0.443 116 K N 2.722 123.164 120.400 0.070 0.000 2.312 116 K HA 0.276 4.596 4.320 -0.000 0.000 0.287 116 K C -0.407 176.221 176.600 0.047 0.000 1.062 116 K CA -0.399 55.927 56.287 0.065 0.000 0.934 116 K CB 0.529 33.070 32.500 0.069 0.000 1.027 116 K HN 0.621 nan 8.250 nan 0.000 0.478 117 K N 2.370 122.795 120.400 0.041 0.000 2.476 117 K HA -0.157 4.162 4.320 -0.000 0.000 0.273 117 K C 0.818 177.434 176.600 0.028 0.000 1.056 117 K CA 1.257 57.562 56.287 0.031 0.000 1.150 117 K CB 0.045 32.562 32.500 0.029 0.000 0.838 117 K HN 1.029 nan 8.250 nan 0.000 0.486 118 G N 2.276 111.090 108.800 0.023 0.000 2.316 118 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 118 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 118 G C 0.204 175.115 174.900 0.018 0.000 0.999 118 G CA -0.244 44.868 45.100 0.020 0.000 0.649 118 G HN 0.564 nan 8.290 nan 0.000 0.489 119 T N 4.176 118.743 114.554 0.021 0.000 2.916 119 T HA 0.458 4.808 4.350 -0.000 0.000 0.303 119 T C -1.637 173.068 174.700 0.007 0.000 1.025 119 T CA 0.248 62.359 62.100 0.018 0.000 1.142 119 T CB 1.667 70.549 68.868 0.023 0.000 0.947 119 T HN 0.225 nan 8.240 nan 0.000 0.544 120 P HA 0.318 nan 4.420 nan 0.000 0.218 120 P C -0.912 176.378 177.300 -0.016 0.000 1.793 120 P CA -0.112 62.986 63.100 -0.005 0.000 0.941 120 P CB -0.166 31.532 31.700 -0.003 0.000 1.919 121 I N 1.684 122.242 120.570 -0.019 0.000 2.647 121 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 121 I C 0.875 176.975 176.117 -0.028 0.000 1.078 121 I CA -0.615 60.664 61.300 -0.036 0.000 1.048 121 I CB 2.791 40.757 38.000 -0.057 0.000 1.239 121 I HN 0.008 nan 8.210 nan 0.000 0.421 122 E N 2.582 122.764 120.200 -0.031 0.000 2.571 122 E HA 0.164 4.514 4.350 -0.000 0.000 0.222 122 E C 0.034 176.623 176.600 -0.019 0.000 0.904 122 E CA 0.193 56.581 56.400 -0.019 0.000 1.157 122 E CB 1.140 30.831 29.700 -0.014 0.000 1.158 122 E HN 0.669 nan 8.360 nan 0.000 0.540 123 S N -1.305 114.377 115.700 -0.030 0.000 2.656 123 S HA 0.580 5.050 4.470 -0.000 0.000 0.265 123 S C 0.833 175.414 174.600 -0.032 0.000 1.132 123 S CA -0.225 57.966 58.200 -0.015 0.000 0.819 123 S CB 0.873 64.075 63.200 0.003 0.000 1.119 123 S HN -0.041 nan 8.310 nan 0.000 0.476 124 A N 0.900 123.735 122.820 0.025 0.000 1.883 124 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 124 A C 1.999 179.580 177.584 -0.005 0.000 1.186 124 A CA 2.301 54.367 52.037 0.048 0.000 0.624 124 A CB -1.537 17.630 19.000 0.279 0.000 0.822 124 A HN 1.023 nan 8.150 nan 0.000 0.444 125 E N 0.112 120.316 120.200 0.006 0.000 2.097 125 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 125 E C 1.450 178.022 176.600 -0.046 0.000 1.000 125 E CA 1.797 58.186 56.400 -0.019 0.000 0.804 125 E CB -0.271 29.416 29.700 -0.022 0.000 0.740 125 E HN 0.660 nan 8.360 nan 0.000 0.454 126 D N 0.511 120.877 120.400 -0.057 0.000 2.103 126 D HA -0.219 4.420 4.640 -0.000 0.000 0.190 126 D C 2.030 178.261 176.300 -0.116 0.000 0.997 126 D CA 1.672 55.630 54.000 -0.071 0.000 0.833 126 D CB -0.304 40.455 40.800 -0.068 0.000 0.961 126 D HN 0.190 nan 8.370 nan 0.000 0.447 127 L N 0.729 121.830 121.223 -0.204 0.000 1.990 127 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 127 L C 2.517 179.227 176.870 -0.266 0.000 1.072 127 L CA 1.639 56.249 54.840 -0.384 0.000 0.755 127 L CB -0.775 40.783 42.059 -0.835 0.000 0.889 127 L HN 0.169 nan 8.230 nan 0.000 0.432 128 S N -0.845 114.756 115.700 -0.165 0.000 2.469 128 S HA -0.215 4.255 4.470 -0.000 0.000 0.238 128 S C 1.901 176.495 174.600 -0.012 0.000 0.998 128 S CA 1.211 59.406 58.200 -0.008 0.000 0.957 128 S CB -0.206 63.021 63.200 0.045 0.000 0.764 128 S HN 0.204 nan 8.310 nan 0.000 0.514 129 K N 1.134 121.509 120.400 -0.042 0.000 2.365 129 K HA 0.132 4.452 4.320 -0.000 0.000 0.197 129 K C 0.829 177.408 176.600 -0.035 0.000 1.042 129 K CA 0.569 56.838 56.287 -0.030 0.000 0.987 129 K CB 0.095 32.576 32.500 -0.032 0.000 0.779 129 K HN 0.819 nan 8.250 nan 0.000 0.484 130 Q N -3.035 116.732 119.800 -0.054 0.000 2.882 130 Q HA 0.380 4.720 4.340 -0.000 0.000 0.315 130 Q C 0.464 176.402 176.000 -0.103 0.000 1.004 130 Q CA -0.426 55.343 55.803 -0.057 0.000 0.777 130 Q CB 0.902 29.613 28.738 -0.044 0.000 1.506 130 Q HN -0.057 nan 8.270 nan 0.000 0.489 131 T N -5.242 109.259 114.554 -0.089 0.000 2.992 131 T HA 0.188 4.537 4.350 -0.000 0.000 0.255 131 T C 0.987 175.656 174.700 -0.052 0.000 0.938 131 T CA 0.138 62.160 62.100 -0.130 0.000 0.895 131 T CB -0.048 68.781 68.868 -0.065 0.000 1.221 131 T HN 0.388 nan 8.240 nan 0.000 0.512 132 E N 1.660 121.847 120.200 -0.021 0.000 2.114 132 E HA -0.041 4.309 4.350 -0.000 0.000 0.199 132 E C 0.414 177.030 176.600 0.026 0.000 1.008 132 E CA 0.983 57.386 56.400 0.006 0.000 0.810 132 E CB -0.190 29.513 29.700 0.005 0.000 0.739 132 E HN 0.653 nan 8.360 nan 0.000 0.456 133 I N 1.230 121.815 120.570 0.026 0.000 2.307 133 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 133 I C 0.230 176.415 176.117 0.113 0.000 1.054 133 I CA -0.598 60.741 61.300 0.065 0.000 1.218 133 I CB 1.249 39.274 38.000 0.042 0.000 1.398 133 I HN -0.108 nan 8.210 nan 0.000 0.475 134 A N 7.095 130.002 122.820 0.145 0.000 2.366 134 A HA 0.602 4.922 4.320 -0.000 0.000 0.249 134 A C -0.814 176.870 177.584 0.166 0.000 1.084 134 A CA 0.152 52.291 52.037 0.171 0.000 0.794 134 A CB 0.323 19.473 19.000 0.250 0.000 1.034 134 A HN 0.695 nan 8.150 nan 0.000 0.491 135 Y N -2.133 118.190 120.300 0.038 0.000 2.581 135 Y HA 0.764 5.314 4.550 -0.000 0.000 0.337 135 Y C 0.048 175.890 175.900 -0.096 0.000 1.108 135 Y CA -0.603 57.342 58.100 -0.257 0.000 1.033 135 Y CB 0.729 39.063 38.460 -0.210 0.000 1.318 135 Y HN 1.094 nan 8.280 nan 0.000 0.459 136 G N -0.034 108.749 108.800 -0.028 0.000 2.731 136 G HA2 0.680 4.640 3.960 -0.000 0.000 0.309 136 G HA3 0.680 4.640 3.960 -0.000 0.000 0.309 136 G C -1.176 173.877 174.900 0.255 0.000 1.273 136 G CA -0.353 44.766 45.100 0.032 0.000 0.798 136 G HN 1.302 nan 8.290 nan 0.000 0.509 137 T N -2.914 111.901 114.554 0.435 0.000 2.681 137 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 137 T C -1.183 173.897 174.700 0.633 0.000 1.157 137 T CA -0.604 61.761 62.100 0.440 0.000 1.025 137 T CB 1.363 70.456 68.868 0.374 0.000 1.441 137 T HN 1.119 nan 8.240 nan 0.000 0.504 138 L N 1.888 123.385 121.223 0.456 0.000 2.410 138 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 138 L C 1.251 178.306 176.870 0.310 0.000 1.152 138 L CA 0.363 55.449 54.840 0.409 0.000 0.855 138 L CB 0.025 42.264 42.059 0.301 0.000 1.129 138 L HN 0.782 nan 8.230 nan 0.000 0.463 139 D N 1.546 122.107 120.400 0.268 0.000 2.103 139 D HA -0.136 4.504 4.640 -0.000 0.000 0.190 139 D C 0.380 176.732 176.300 0.087 0.000 0.997 139 D CA 1.743 55.831 54.000 0.146 0.000 0.833 139 D CB 0.368 41.250 40.800 0.136 0.000 0.961 139 D HN 0.634 nan 8.370 nan 0.000 0.447 140 S N -0.232 115.549 115.700 0.134 0.000 2.312 140 S HA 0.561 5.031 4.470 -0.000 0.000 0.211 140 S C 0.272 174.973 174.600 0.168 0.000 1.315 140 S CA -0.495 57.779 58.200 0.123 0.000 1.267 140 S CB 1.202 64.480 63.200 0.130 0.000 1.072 140 S HN 0.284 nan 8.310 nan 0.000 0.490 141 G N 0.907 109.781 108.800 0.123 0.000 3.042 141 G HA2 0.490 4.450 3.960 -0.000 0.000 0.278 141 G HA3 0.490 4.450 3.960 -0.000 0.000 0.278 141 G C 0.728 175.651 174.900 0.038 0.000 1.371 141 G CA -0.357 44.786 45.100 0.071 0.000 1.009 141 G HN 0.314 nan 8.290 nan 0.000 0.523 142 S N -1.348 114.340 115.700 -0.019 0.000 2.428 142 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 142 S C 2.029 176.623 174.600 -0.011 0.000 1.014 142 S CA 1.957 60.146 58.200 -0.018 0.000 0.957 142 S CB -0.451 62.711 63.200 -0.063 0.000 0.784 142 S HN 0.446 nan 8.310 nan 0.000 0.499 143 T N 2.416 116.962 114.554 -0.012 0.000 2.708 143 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 143 T C 1.749 176.597 174.700 0.246 0.000 1.037 143 T CA 1.686 63.816 62.100 0.051 0.000 1.146 143 T CB -0.322 68.584 68.868 0.063 0.000 0.865 143 T HN 0.574 nan 8.240 nan 0.000 0.435 144 K N 0.745 121.282 120.400 0.228 0.000 2.057 144 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 144 K C 2.238 178.841 176.600 0.005 0.000 1.049 144 K CA 1.174 57.612 56.287 0.253 0.000 0.931 144 K CB 0.040 32.632 32.500 0.154 0.000 0.714 144 K HN 0.134 nan 8.250 nan 0.000 0.440 145 E N 0.194 120.371 120.200 -0.039 0.000 2.110 145 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 145 E C 1.735 178.225 176.600 -0.185 0.000 0.988 145 E CA 0.861 57.174 56.400 -0.145 0.000 0.804 145 E CB -0.329 29.334 29.700 -0.062 0.000 0.745 145 E HN 0.359 nan 8.360 nan 0.000 0.458 146 F N 0.767 120.565 119.950 -0.253 0.000 2.069 146 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 146 F C 2.015 177.559 175.800 -0.427 0.000 1.113 146 F CA 1.426 59.205 58.000 -0.369 0.000 1.214 146 F CB -0.403 38.294 39.000 -0.505 0.000 0.978 146 F HN -0.101 nan 8.300 nan 0.000 0.474 147 F N 0.396 120.235 119.950 -0.186 0.000 2.234 147 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 147 F C 2.679 178.059 175.800 -0.700 0.000 1.087 147 F CA 1.504 59.372 58.000 -0.220 0.000 1.340 147 F CB -0.827 38.323 39.000 0.251 0.000 1.031 147 F HN -0.106 nan 8.300 nan 0.000 0.500 148 R N 0.702 120.565 120.500 -1.062 0.000 2.096 148 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 148 R C 1.532 177.384 176.300 -0.746 0.000 1.127 148 R CA 1.319 56.446 56.100 -1.622 0.000 0.968 148 R CB -0.010 29.589 30.300 -1.168 0.000 0.861 148 R HN 0.224 nan 8.270 nan 0.000 0.440 149 R N -0.601 119.599 120.500 -0.500 0.000 2.397 149 R HA 0.157 4.497 4.340 -0.000 0.000 0.241 149 R C 0.264 176.391 176.300 -0.288 0.000 0.914 149 R CA -0.089 55.823 56.100 -0.314 0.000 1.071 149 R CB 0.885 31.039 30.300 -0.242 0.000 1.116 149 R HN -0.066 nan 8.270 nan 0.000 0.524 150 S N 1.045 116.520 115.700 -0.375 0.000 2.528 150 S HA 0.153 4.623 4.470 -0.000 0.000 0.277 150 S C 0.614 175.156 174.600 -0.098 0.000 1.297 150 S CA -0.229 57.779 58.200 -0.321 0.000 1.052 150 S CB 0.911 63.800 63.200 -0.520 0.000 0.917 150 S HN 0.015 nan 8.310 nan 0.000 0.492 151 K N 3.662 124.024 120.400 -0.064 0.000 2.358 151 K HA 0.408 4.728 4.320 -0.000 0.000 0.200 151 K C -0.151 176.444 176.600 -0.008 0.000 1.030 151 K CA -0.040 56.239 56.287 -0.014 0.000 1.097 151 K CB 0.125 32.613 32.500 -0.020 0.000 0.862 151 K HN 0.632 nan 8.250 nan 0.000 0.534 152 I N 1.299 121.865 120.570 -0.007 0.000 2.668 152 I HA -0.109 4.061 4.170 -0.000 0.000 0.285 152 I C 1.615 177.671 176.117 -0.101 0.000 1.168 152 I CA -0.304 60.951 61.300 -0.075 0.000 1.424 152 I CB 0.930 38.865 38.000 -0.108 0.000 1.377 152 I HN 0.190 nan 8.210 nan 0.000 0.560 153 A N 6.905 129.660 122.820 -0.107 0.000 1.879 153 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 153 A C 2.152 179.707 177.584 -0.049 0.000 1.368 153 A CA 2.671 54.668 52.037 -0.067 0.000 0.707 153 A CB -1.075 17.879 19.000 -0.077 0.000 0.846 153 A HN 0.620 nan 8.150 nan 0.000 0.468 154 V N -1.004 118.818 119.914 -0.154 0.000 2.332 154 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 154 V C 2.418 178.611 176.094 0.165 0.000 1.055 154 V CA 2.351 64.613 62.300 -0.064 0.000 1.038 154 V CB -1.130 30.594 31.823 -0.164 0.000 0.651 154 V HN 0.543 nan 8.190 nan 0.000 0.450 155 F N 0.491 120.569 119.950 0.214 0.000 2.171 155 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 155 F C 2.351 178.372 175.800 0.368 0.000 1.090 155 F CA 1.281 59.498 58.000 0.361 0.000 1.293 155 F CB -1.128 37.982 39.000 0.183 0.000 1.013 155 F HN 0.256 nan 8.300 nan 0.000 0.486 156 D N 0.724 121.346 120.400 0.369 0.000 2.117 156 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 156 D C 2.204 178.699 176.300 0.325 0.000 0.987 156 D CA 1.288 55.474 54.000 0.310 0.000 0.829 156 D CB -0.176 40.726 40.800 0.169 0.000 0.961 156 D HN 0.300 nan 8.370 nan 0.000 0.460 157 K N -0.383 120.171 120.400 0.256 0.000 2.097 157 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 157 K C 2.296 179.073 176.600 0.295 0.000 1.050 157 K CA 0.893 57.312 56.287 0.220 0.000 0.938 157 K CB -0.088 32.503 32.500 0.151 0.000 0.718 157 K HN 0.153 nan 8.250 nan 0.000 0.442 158 M N -0.342 119.494 119.600 0.393 0.000 2.175 158 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 158 M C 2.081 178.636 176.300 0.425 0.000 1.063 158 M CA 1.399 56.983 55.300 0.472 0.000 1.119 158 M CB -0.379 32.515 32.600 0.489 0.000 1.377 158 M HN 0.401 nan 8.290 nan 0.000 0.415 159 W N 0.988 122.458 121.300 0.283 0.000 2.388 159 W HA -0.153 4.507 4.660 -0.000 0.000 0.294 159 W C 1.596 178.204 176.519 0.149 0.000 1.212 159 W CA 1.534 59.013 57.345 0.222 0.000 1.271 159 W CB -0.246 29.375 29.460 0.268 0.000 1.126 159 W HN 0.141 nan 8.180 nan 0.000 0.535 160 T N 0.484 115.074 114.554 0.060 0.000 2.759 160 T HA -0.301 4.049 4.350 -0.000 0.000 0.269 160 T C 1.281 175.902 174.700 -0.133 0.000 1.042 160 T CA 2.041 64.103 62.100 -0.062 0.000 1.140 160 T CB -0.712 68.202 68.868 0.078 0.000 0.864 160 T HN 0.385 nan 8.240 nan 0.000 0.455 161 Y N 1.425 121.644 120.300 -0.136 0.000 2.153 161 Y HA 0.033 4.583 4.550 -0.000 0.000 0.289 161 Y C 2.284 177.986 175.900 -0.331 0.000 1.119 161 Y CA 1.077 59.064 58.100 -0.188 0.000 1.116 161 Y CB -0.545 37.833 38.460 -0.136 0.000 1.004 161 Y HN 0.055 nan 8.280 nan 0.000 0.501 162 M N 1.013 120.118 119.600 -0.825 0.000 2.073 162 M HA -0.271 4.209 4.480 -0.000 0.000 0.258 162 M C 2.340 178.181 176.300 -0.766 0.000 1.070 162 M CA 2.560 57.282 55.300 -0.963 0.000 1.103 162 M CB -0.608 31.697 32.600 -0.491 0.000 1.321 162 M HN 0.390 nan 8.290 nan 0.000 0.405 163 R N -0.574 119.449 120.500 -0.796 0.000 2.249 163 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 163 R C 0.993 177.079 176.300 -0.357 0.000 1.121 163 R CA 1.654 57.373 56.100 -0.635 0.000 0.997 163 R CB -0.351 29.311 30.300 -1.065 0.000 0.867 163 R HN 0.163 nan 8.270 nan 0.000 0.465 164 S N -0.405 115.046 115.700 -0.416 0.000 2.666 164 S HA 0.365 4.835 4.470 -0.000 0.000 0.239 164 S C 0.113 174.523 174.600 -0.317 0.000 1.031 164 S CA -0.167 57.862 58.200 -0.285 0.000 1.015 164 S CB 1.214 64.288 63.200 -0.210 0.000 0.981 164 S HN 0.511 nan 8.310 nan 0.000 0.547 165 A N 1.955 124.461 122.820 -0.523 0.000 2.407 165 A HA 0.506 4.826 4.320 -0.000 0.000 0.248 165 A C 0.151 177.572 177.584 -0.272 0.000 1.082 165 A CA 0.213 51.955 52.037 -0.493 0.000 0.785 165 A CB 0.315 18.774 19.000 -0.901 0.000 1.020 165 A HN 0.163 nan 8.150 nan 0.000 0.489 166 E N 1.511 121.615 120.200 -0.161 0.000 2.224 166 E HA 0.477 4.827 4.350 -0.000 0.000 0.265 166 E C -2.164 174.397 176.600 -0.066 0.000 0.878 166 E CA -1.271 55.069 56.400 -0.100 0.000 0.759 166 E CB 1.337 30.996 29.700 -0.068 0.000 1.164 166 E HN 0.613 nan 8.360 nan 0.000 0.414 167 P HA 0.107 nan 4.420 nan 0.000 0.288 167 P C -0.308 176.926 177.300 -0.111 0.000 1.291 167 P CA -0.513 62.544 63.100 -0.073 0.000 0.766 167 P CB 0.411 32.074 31.700 -0.061 0.000 1.242 168 S N -0.569 115.077 115.700 -0.089 0.000 2.549 168 S HA 0.113 4.583 4.470 -0.000 0.000 0.283 168 S C 0.847 175.348 174.600 -0.164 0.000 1.320 168 S CA -0.417 57.722 58.200 -0.102 0.000 1.058 168 S CB -0.124 63.090 63.200 0.022 0.000 0.882 168 S HN 0.316 nan 8.310 nan 0.000 0.498 169 V N 3.253 122.951 119.914 -0.359 0.000 3.621 169 V HA 0.479 4.599 4.120 -0.000 0.000 0.285 169 V C -0.074 175.884 176.094 -0.226 0.000 1.346 169 V CA -0.237 61.902 62.300 -0.268 0.000 1.104 169 V CB -1.120 30.494 31.823 -0.347 0.000 0.913 169 V HN 0.608 nan 8.190 nan 0.000 0.432 170 F N 1.571 121.576 119.950 0.092 0.000 2.371 170 F HA 0.725 5.252 4.527 -0.000 0.000 0.329 170 F C 0.366 176.237 175.800 0.119 0.000 1.107 170 F CA -0.802 57.286 58.000 0.147 0.000 1.137 170 F CB 1.566 40.635 39.000 0.115 0.000 1.214 170 F HN 0.042 nan 8.300 nan 0.000 0.536 171 V N 0.156 120.290 119.914 0.366 0.000 3.001 171 V HA 0.594 4.713 4.120 -0.000 0.000 0.314 171 V C 0.605 176.820 176.094 0.203 0.000 1.099 171 V CA -1.098 61.324 62.300 0.203 0.000 0.989 171 V CB 2.093 33.982 31.823 0.109 0.000 1.040 171 V HN 0.733 nan 8.190 nan 0.000 0.434 172 R N 0.622 121.200 120.500 0.130 0.000 2.200 172 R HA 0.182 4.521 4.340 -0.000 0.000 0.208 172 R C 0.675 177.057 176.300 0.136 0.000 1.033 172 R CA 1.322 57.494 56.100 0.121 0.000 1.000 172 R CB 0.265 30.611 30.300 0.078 0.000 0.906 172 R HN 1.034 nan 8.270 nan 0.000 0.462 173 T N -5.327 109.307 114.554 0.133 0.000 2.821 173 T HA 0.197 4.546 4.350 -0.000 0.000 0.306 173 T C 0.781 175.582 174.700 0.168 0.000 1.313 173 T CA -0.696 61.496 62.100 0.153 0.000 1.012 173 T CB 1.866 70.793 68.868 0.097 0.000 1.298 173 T HN -0.186 nan 8.240 nan 0.000 0.502 174 T N 1.137 115.828 114.554 0.229 0.000 2.788 174 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 174 T C 2.366 177.135 174.700 0.115 0.000 1.044 174 T CA 1.729 63.992 62.100 0.271 0.000 1.139 174 T CB -0.794 68.262 68.868 0.314 0.000 0.867 174 T HN 0.856 nan 8.240 nan 0.000 0.454 175 A N 1.456 124.331 122.820 0.092 0.000 1.908 175 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 175 A C 2.194 179.767 177.584 -0.018 0.000 1.181 175 A CA 1.965 54.031 52.037 0.048 0.000 0.627 175 A CB -0.658 18.372 19.000 0.051 0.000 0.818 175 A HN 0.620 nan 8.150 nan 0.000 0.445 176 E N -0.549 119.632 120.200 -0.031 0.000 2.153 176 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 176 E C 1.945 178.430 176.600 -0.191 0.000 0.988 176 E CA 1.012 57.367 56.400 -0.076 0.000 0.811 176 E CB -0.373 29.305 29.700 -0.036 0.000 0.746 176 E HN 0.535 nan 8.360 nan 0.000 0.466 177 G N 0.253 108.839 108.800 -0.356 0.000 2.394 177 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 177 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 177 G C 1.613 176.200 174.900 -0.522 0.000 1.165 177 G CA 0.711 45.293 45.100 -0.863 0.000 0.784 177 G HN 0.207 nan 8.290 nan 0.000 0.535 178 V N 1.641 121.396 119.914 -0.264 0.000 2.307 178 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 178 V C 3.328 179.421 176.094 -0.003 0.000 1.045 178 V CA 1.927 64.217 62.300 -0.018 0.000 1.024 178 V CB -0.882 30.981 31.823 0.067 0.000 0.651 178 V HN 0.442 nan 8.190 nan 0.000 0.449 179 A N 0.079 122.877 122.820 -0.035 0.000 1.940 179 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 179 A C 2.402 179.959 177.584 -0.045 0.000 1.176 179 A CA 2.210 54.231 52.037 -0.026 0.000 0.631 179 A CB -0.587 18.393 19.000 -0.034 0.000 0.814 179 A HN 0.502 nan 8.150 nan 0.000 0.446 180 R N -0.612 119.826 120.500 -0.104 0.000 2.092 180 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 180 R C 1.908 178.203 176.300 -0.008 0.000 1.119 180 R CA 1.516 57.509 56.100 -0.178 0.000 0.970 180 R CB -0.339 29.676 30.300 -0.476 0.000 0.864 180 R HN 0.303 nan 8.270 nan 0.000 0.440 181 V N 0.910 120.920 119.914 0.160 0.000 2.237 181 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 181 V C 2.325 178.501 176.094 0.136 0.000 1.046 181 V CA 2.000 64.459 62.300 0.264 0.000 1.007 181 V CB -0.485 31.482 31.823 0.241 0.000 0.638 181 V HN 0.374 nan 8.190 nan 0.000 0.445 182 R N -0.142 120.411 120.500 0.088 0.000 2.170 182 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 182 R C 1.862 178.189 176.300 0.044 0.000 1.145 182 R CA 1.362 57.498 56.100 0.060 0.000 0.984 182 R CB -0.137 30.190 30.300 0.046 0.000 0.869 182 R HN 0.344 nan 8.270 nan 0.000 0.455 183 K N -1.170 119.248 120.400 0.031 0.000 2.374 183 K HA 0.191 4.510 4.320 -0.000 0.000 0.202 183 K C 0.827 177.437 176.600 0.018 0.000 1.040 183 K CA 0.142 56.439 56.287 0.016 0.000 1.085 183 K CB 1.071 33.569 32.500 -0.003 0.000 0.873 183 K HN -0.133 nan 8.250 nan 0.000 0.539 184 S N 1.131 116.855 115.700 0.039 0.000 2.701 184 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 184 S C -0.153 174.483 174.600 0.060 0.000 0.954 184 S CA 0.066 58.295 58.200 0.048 0.000 0.936 184 S CB -0.230 63.028 63.200 0.096 0.000 0.777 184 S HN 0.236 nan 8.310 nan 0.000 0.518 185 K N 0.116 120.547 120.400 0.051 0.000 3.016 185 K HA -0.241 4.079 4.320 -0.000 0.000 0.262 185 K C 0.829 177.461 176.600 0.054 0.000 1.043 185 K CA 0.341 56.655 56.287 0.045 0.000 0.761 185 K CB -2.049 30.471 32.500 0.032 0.000 1.230 185 K HN 0.613 nan 8.250 nan 0.000 0.485 186 G N -0.165 108.679 108.800 0.073 0.000 2.175 186 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 186 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 186 G C 0.517 175.468 174.900 0.085 0.000 0.982 186 G CA 0.556 45.699 45.100 0.072 0.000 0.641 186 G HN 0.216 nan 8.290 nan 0.000 0.527 187 K N -0.461 120.003 120.400 0.107 0.000 2.437 187 K HA 0.457 4.777 4.320 -0.000 0.000 0.198 187 K C -0.360 176.366 176.600 0.210 0.000 1.024 187 K CA -0.389 55.970 56.287 0.119 0.000 1.148 187 K CB -0.213 32.342 32.500 0.092 0.000 0.860 187 K HN 0.537 nan 8.250 nan 0.000 0.515 188 Y N -0.969 119.369 120.300 0.062 0.000 2.441 188 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 188 Y C -1.658 174.314 175.900 0.119 0.000 1.061 188 Y CA -1.309 56.844 58.100 0.089 0.000 1.032 188 Y CB 1.365 39.861 38.460 0.060 0.000 1.266 188 Y HN -0.081 nan 8.280 nan 0.000 0.441 189 A N 4.895 127.440 122.820 -0.458 0.000 2.350 189 A HA 0.660 4.980 4.320 -0.000 0.000 0.324 189 A C -2.444 174.841 177.584 -0.498 0.000 1.118 189 A CA -0.578 51.285 52.037 -0.290 0.000 0.783 189 A CB 0.904 19.828 19.000 -0.125 0.000 1.236 189 A HN 0.682 nan 8.150 nan 0.000 0.457 190 Y N 1.962 122.088 120.300 -0.289 0.000 2.352 190 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 190 Y C -0.960 174.940 175.900 0.001 0.000 0.992 190 Y CA -1.233 56.795 58.100 -0.120 0.000 1.100 190 Y CB 1.328 39.852 38.460 0.107 0.000 1.192 190 Y HN 0.559 nan 8.280 nan 0.000 0.458 191 L N 8.171 129.214 121.223 -0.301 0.000 2.257 191 L HA 0.537 4.877 4.340 -0.000 0.000 0.290 191 L C -0.559 175.997 176.870 -0.523 0.000 1.044 191 L CA -0.373 54.319 54.840 -0.247 0.000 0.810 191 L CB 0.472 42.524 42.059 -0.012 0.000 1.193 191 L HN 0.673 nan 8.230 nan 0.000 0.425 192 L N -0.050 120.956 121.223 -0.362 0.000 2.502 192 L HA 0.644 4.984 4.340 -0.000 0.000 0.253 192 L C -0.830 175.968 176.870 -0.120 0.000 1.070 192 L CA -1.105 53.556 54.840 -0.298 0.000 0.871 192 L CB 1.869 43.770 42.059 -0.264 0.000 1.487 192 L HN 0.319 nan 8.230 nan 0.000 0.408 193 E N 0.697 120.861 120.200 -0.060 0.000 2.392 193 E HA 0.082 4.432 4.350 -0.000 0.000 0.264 193 E C 0.914 177.533 176.600 0.032 0.000 1.024 193 E CA 0.477 56.856 56.400 -0.036 0.000 0.903 193 E CB 1.429 31.136 29.700 0.012 0.000 0.963 193 E HN 0.759 nan 8.360 nan 0.000 0.432 194 S N 2.092 117.783 115.700 -0.016 0.000 2.368 194 S HA -0.307 4.163 4.470 -0.000 0.000 0.226 194 S C 2.078 176.749 174.600 0.119 0.000 1.044 194 S CA 2.100 60.313 58.200 0.022 0.000 1.062 194 S CB -1.117 62.058 63.200 -0.042 0.000 0.931 194 S HN 0.772 nan 8.310 nan 0.000 0.440 195 T N 0.390 115.031 114.554 0.146 0.000 2.737 195 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 195 T C 1.835 176.825 174.700 0.483 0.000 1.040 195 T CA 1.838 64.126 62.100 0.312 0.000 1.142 195 T CB -0.708 68.399 68.868 0.398 0.000 0.861 195 T HN 0.481 nan 8.240 nan 0.000 0.456 196 M N 0.919 120.754 119.600 0.391 0.000 2.287 196 M HA 0.139 4.618 4.480 -0.000 0.000 0.266 196 M C 2.536 179.030 176.300 0.323 0.000 1.079 196 M CA 0.930 56.453 55.300 0.371 0.000 1.146 196 M CB -0.370 32.420 32.600 0.316 0.000 1.374 196 M HN 0.191 nan 8.290 nan 0.000 0.435 197 N N 0.940 119.786 118.700 0.243 0.000 2.166 197 N HA -0.160 4.579 4.740 -0.000 0.000 0.186 197 N C 1.325 176.954 175.510 0.198 0.000 1.019 197 N CA 1.515 54.682 53.050 0.195 0.000 0.856 197 N CB 0.067 38.629 38.487 0.124 0.000 0.993 197 N HN 0.435 nan 8.380 nan 0.000 0.426 198 E N -1.321 119.018 120.200 0.231 0.000 2.076 198 E HA -0.162 4.187 4.350 -0.000 0.000 0.190 198 E C 1.624 178.385 176.600 0.269 0.000 0.979 198 E CA 0.590 57.125 56.400 0.225 0.000 0.807 198 E CB -0.280 29.557 29.700 0.228 0.000 0.761 198 E HN 0.418 nan 8.360 nan 0.000 0.454 199 Y N 1.573 122.016 120.300 0.238 0.000 2.165 199 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 199 Y C 1.922 177.871 175.900 0.082 0.000 1.155 199 Y CA 1.550 59.730 58.100 0.133 0.000 1.164 199 Y CB -0.082 38.391 38.460 0.021 0.000 0.978 199 Y HN -0.051 nan 8.280 nan 0.000 0.513 200 I N 0.020 120.703 120.570 0.188 0.000 2.546 200 I HA -0.192 3.978 4.170 -0.000 0.000 0.255 200 I C 2.375 178.514 176.117 0.036 0.000 1.163 200 I CA 1.405 62.760 61.300 0.091 0.000 1.457 200 I CB -0.357 37.759 38.000 0.193 0.000 1.092 200 I HN 0.322 nan 8.210 nan 0.000 0.434 201 E N 1.627 121.866 120.200 0.064 0.000 2.150 201 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 201 E C 1.374 177.981 176.600 0.013 0.000 0.985 201 E CA 0.793 57.223 56.400 0.050 0.000 0.814 201 E CB 0.136 29.878 29.700 0.070 0.000 0.752 201 E HN 0.605 nan 8.360 nan 0.000 0.466 202 Q N 0.475 120.265 119.800 -0.017 0.000 2.296 202 Q HA 0.288 4.627 4.340 -0.000 0.000 0.273 202 Q C -0.419 175.527 176.000 -0.090 0.000 0.900 202 Q CA -0.162 55.620 55.803 -0.035 0.000 0.993 202 Q CB 0.455 29.187 28.738 -0.010 0.000 1.132 202 Q HN -0.038 nan 8.270 nan 0.000 0.439 203 R N -0.043 120.402 120.500 -0.090 0.000 2.734 203 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 203 R C -1.130 175.144 176.300 -0.044 0.000 1.021 203 R CA -1.162 54.877 56.100 -0.101 0.000 0.893 203 R CB 1.432 31.612 30.300 -0.200 0.000 1.244 203 R HN 0.015 nan 8.270 nan 0.000 0.464 204 K N 1.204 121.586 120.400 -0.029 0.000 2.380 204 K HA 0.089 4.409 4.320 -0.000 0.000 0.267 204 K C -1.760 174.842 176.600 0.004 0.000 0.990 204 K CA -0.754 55.530 56.287 -0.006 0.000 0.946 204 K CB 0.274 32.773 32.500 -0.001 0.000 0.937 204 K HN 0.262 nan 8.250 nan 0.000 0.491 205 P HA 0.113 nan 4.420 nan 0.000 0.253 205 P C -0.903 176.407 177.300 0.016 0.000 1.281 205 P CA -0.045 63.065 63.100 0.016 0.000 0.792 205 P CB -0.072 31.640 31.700 0.021 0.000 1.193 206 c N 0.723 119.331 118.600 0.013 0.000 4.114 206 c HA -0.122 4.448 4.570 -0.000 0.000 0.300 206 c C 1.127 175.231 174.090 0.024 0.000 1.423 206 c CA 1.038 57.376 56.329 0.016 0.000 2.034 206 c CB -2.699 39.818 42.510 0.011 0.000 1.299 206 c HN 0.542 nan 8.230 nan 0.000 0.727 207 D N -0.605 119.814 120.400 0.032 0.000 2.479 207 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 207 D C 0.425 176.753 176.300 0.046 0.000 1.177 207 D CA 0.770 54.792 54.000 0.036 0.000 0.830 207 D CB 0.199 41.020 40.800 0.034 0.000 1.014 207 D HN 0.680 nan 8.370 nan 0.000 0.503 208 T N -1.930 112.655 114.554 0.053 0.000 2.901 208 T HA 0.730 5.079 4.350 -0.000 0.000 0.293 208 T C -0.150 174.587 174.700 0.061 0.000 1.084 208 T CA -0.899 61.241 62.100 0.066 0.000 1.008 208 T CB 2.573 71.494 68.868 0.090 0.000 1.170 208 T HN 0.262 nan 8.240 nan 0.000 0.509 209 M N -0.184 119.454 119.600 0.064 0.000 2.732 209 M HA 0.591 5.071 4.480 -0.000 0.000 0.272 209 M C -1.772 174.562 176.300 0.055 0.000 1.203 209 M CA -1.047 54.287 55.300 0.056 0.000 0.841 209 M CB 2.212 34.837 32.600 0.041 0.000 1.685 209 M HN 0.750 nan 8.290 nan 0.000 0.492 210 K N 2.301 122.731 120.400 0.051 0.000 2.234 210 K HA 0.645 4.965 4.320 -0.000 0.000 0.282 210 K C -1.219 175.396 176.600 0.025 0.000 1.039 210 K CA -0.628 55.684 56.287 0.041 0.000 0.928 210 K CB 1.169 33.696 32.500 0.045 0.000 1.039 210 K HN 0.694 nan 8.250 nan 0.000 0.470 211 V N 0.726 120.649 119.914 0.015 0.000 2.735 211 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 211 V C 0.107 176.201 176.094 0.001 0.000 1.061 211 V CA 0.118 62.422 62.300 0.006 0.000 0.913 211 V CB 0.679 32.502 31.823 -0.000 0.000 1.005 211 V HN 1.115 nan 8.190 nan 0.000 0.428 212 G N 2.320 111.121 108.800 0.001 0.000 2.796 212 G HA2 0.358 4.318 3.960 -0.000 0.000 0.571 212 G HA3 0.358 4.318 3.960 -0.000 0.000 0.571 212 G C 0.152 175.053 174.900 0.002 0.000 1.370 212 G CA -0.082 45.020 45.100 0.003 0.000 0.856 212 G HN 2.114 nan 8.290 nan 0.000 0.538 213 G N -0.485 108.318 108.800 0.006 0.000 2.477 213 G HA2 0.538 4.498 3.960 -0.000 0.000 0.304 213 G HA3 0.538 4.498 3.960 -0.000 0.000 0.304 213 G C 0.119 175.014 174.900 -0.009 0.000 1.175 213 G CA -0.202 44.897 45.100 -0.002 0.000 0.907 213 G HN 0.819 nan 8.290 nan 0.000 0.509 214 N N -0.647 118.031 118.700 -0.035 0.000 2.441 214 N HA 0.039 4.779 4.740 -0.000 0.000 0.251 214 N C 1.145 176.615 175.510 -0.066 0.000 1.242 214 N CA -0.470 52.535 53.050 -0.074 0.000 0.898 214 N CB 1.383 39.805 38.487 -0.107 0.000 1.100 214 N HN 0.171 nan 8.380 nan 0.000 0.443 215 L N 0.726 121.868 121.223 -0.135 0.000 2.341 215 L HA 0.070 4.410 4.340 -0.000 0.000 0.214 215 L C 0.577 177.316 176.870 -0.219 0.000 1.115 215 L CA 1.142 55.903 54.840 -0.130 0.000 0.820 215 L CB -0.572 41.259 42.059 -0.380 0.000 0.944 215 L HN 0.691 nan 8.230 nan 0.000 0.452 216 D N -2.516 117.682 120.400 -0.338 0.000 2.692 216 D HA 0.337 4.977 4.640 -0.000 0.000 0.303 216 D C -1.047 175.088 176.300 -0.276 0.000 1.278 216 D CA -0.860 52.950 54.000 -0.316 0.000 0.852 216 D CB 1.505 41.953 40.800 -0.586 0.000 1.375 216 D HN -0.091 nan 8.370 nan 0.000 0.453 217 C N -0.347 118.815 119.300 -0.230 0.000 2.609 217 C HA 0.988 5.448 4.460 -0.000 0.000 0.313 217 C C -0.899 173.951 174.990 -0.234 0.000 1.175 217 C CA -0.499 58.386 59.018 -0.222 0.000 1.434 217 C CB 0.985 28.628 27.740 -0.162 0.000 2.005 217 C HN 1.006 nan 8.230 nan 0.000 0.471 218 K N 3.039 123.270 120.400 -0.282 0.000 2.670 218 K HA 0.855 5.174 4.320 -0.000 0.000 0.289 218 K C -0.568 175.805 176.600 -0.379 0.000 1.045 218 K CA -0.379 55.730 56.287 -0.297 0.000 0.834 218 K CB 0.984 33.301 32.500 -0.305 0.000 1.531 218 K HN 1.362 nan 8.250 nan 0.000 0.376 219 G N -0.330 108.225 108.800 -0.409 0.000 2.733 219 G HA2 0.610 4.570 3.960 -0.000 0.000 0.288 219 G HA3 0.610 4.570 3.960 -0.000 0.000 0.288 219 G C -1.883 172.695 174.900 -0.536 0.000 1.373 219 G CA -0.637 44.155 45.100 -0.513 0.000 0.895 219 G HN 0.297 nan 8.290 nan 0.000 0.479 220 Y N -0.620 119.350 120.300 -0.549 0.000 2.352 220 Y HA 0.711 5.261 4.550 -0.000 0.000 0.326 220 Y C 0.885 176.280 175.900 -0.842 0.000 1.166 220 Y CA -0.740 56.958 58.100 -0.671 0.000 1.182 220 Y CB 2.087 40.072 38.460 -0.793 0.000 1.216 220 Y HN 0.747 nan 8.280 nan 0.000 0.474 221 G N 1.854 110.498 108.800 -0.260 0.000 2.672 221 G HA2 0.574 4.533 3.960 -0.000 0.000 0.292 221 G HA3 0.574 4.533 3.960 -0.000 0.000 0.292 221 G C -1.569 173.555 174.900 0.374 0.000 1.375 221 G CA -0.891 44.215 45.100 0.010 0.000 0.890 221 G HN 0.369 nan 8.290 nan 0.000 0.476 222 I N 1.061 121.888 120.570 0.429 0.000 2.474 222 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 222 I C 0.746 176.973 176.117 0.184 0.000 1.048 222 I CA -0.439 61.051 61.300 0.317 0.000 1.383 222 I CB 0.983 39.123 38.000 0.232 0.000 1.412 222 I HN 0.559 nan 8.210 nan 0.000 0.531 223 A N 5.320 128.165 122.820 0.042 0.000 2.355 223 A HA 0.873 5.193 4.320 -0.000 0.000 0.324 223 A C -0.060 177.404 177.584 -0.200 0.000 1.117 223 A CA -0.370 51.536 52.037 -0.219 0.000 0.785 223 A CB 1.421 20.180 19.000 -0.403 0.000 1.254 223 A HN 0.802 nan 8.150 nan 0.000 0.453 224 T N -0.622 113.774 114.554 -0.263 0.000 2.883 224 T HA 0.725 5.075 4.350 -0.000 0.000 0.301 224 T C -3.208 171.349 174.700 -0.239 0.000 1.158 224 T CA -2.003 59.976 62.100 -0.203 0.000 1.007 224 T CB 1.379 70.162 68.868 -0.141 0.000 1.186 224 T HN 0.288 nan 8.240 nan 0.000 0.499 225 P HA 0.170 nan 4.420 nan 0.000 0.266 225 P C -0.407 176.784 177.300 -0.181 0.000 1.193 225 P CA -0.259 62.722 63.100 -0.198 0.000 0.770 225 P CB 0.328 31.938 31.700 -0.149 0.000 0.836 226 K N 2.645 122.933 120.400 -0.186 0.000 2.511 226 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 226 K C 0.858 177.396 176.600 -0.103 0.000 1.008 226 K CA 1.216 57.414 56.287 -0.148 0.000 1.050 226 K CB -1.000 31.418 32.500 -0.136 0.000 0.889 226 K HN 0.702 nan 8.250 nan 0.000 0.484 227 G N 2.829 111.578 108.800 -0.085 0.000 2.372 227 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.297 227 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.297 227 G C -0.054 174.809 174.900 -0.063 0.000 1.005 227 G CA 0.587 45.650 45.100 -0.061 0.000 1.173 227 G HN 0.677 nan 8.290 nan 0.000 0.511 228 S N -0.912 114.744 115.700 -0.074 0.000 2.687 228 S HA 0.731 5.201 4.470 -0.000 0.000 0.283 228 S C 1.947 176.513 174.600 -0.057 0.000 1.170 228 S CA 0.572 58.728 58.200 -0.074 0.000 1.008 228 S CB 1.084 64.226 63.200 -0.097 0.000 1.026 228 S HN 1.172 nan 8.310 nan 0.000 0.541 229 S N 3.318 118.984 115.700 -0.057 0.000 2.344 229 S HA -0.100 4.370 4.470 -0.000 0.000 0.217 229 S C 1.932 176.508 174.600 -0.039 0.000 1.033 229 S CA 1.251 59.425 58.200 -0.044 0.000 1.017 229 S CB -1.141 62.031 63.200 -0.047 0.000 0.941 229 S HN 0.702 nan 8.310 nan 0.000 0.430 230 L N 2.198 123.385 121.223 -0.061 0.000 2.261 230 L HA -0.004 4.336 4.340 -0.000 0.000 0.216 230 L C 2.832 179.689 176.870 -0.022 0.000 1.114 230 L CA 0.737 55.549 54.840 -0.047 0.000 0.777 230 L CB -1.763 40.229 42.059 -0.111 0.000 0.910 230 L HN 0.519 nan 8.230 nan 0.000 0.440 231 G N 1.305 110.082 108.800 -0.039 0.000 2.764 231 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.219 231 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.219 231 G C 1.276 176.174 174.900 -0.004 0.000 1.259 231 G CA 1.684 46.766 45.100 -0.030 0.000 0.793 231 G HN 0.456 nan 8.290 nan 0.000 0.633 232 N N 0.899 119.598 118.700 -0.002 0.000 2.223 232 N HA 0.057 4.797 4.740 -0.000 0.000 0.185 232 N C 2.364 177.885 175.510 0.019 0.000 1.016 232 N CA 1.769 54.824 53.050 0.009 0.000 0.863 232 N CB -0.337 38.153 38.487 0.005 0.000 0.983 232 N HN 0.371 nan 8.380 nan 0.000 0.429 233 A N 0.241 123.077 122.820 0.026 0.000 1.845 233 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 233 A C 2.400 180.017 177.584 0.055 0.000 1.195 233 A CA 2.134 54.199 52.037 0.046 0.000 0.616 233 A CB -1.342 17.697 19.000 0.065 0.000 0.832 233 A HN 0.334 nan 8.150 nan 0.000 0.443 234 V N -0.787 119.167 119.914 0.067 0.000 2.626 234 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 234 V C 1.906 178.032 176.094 0.055 0.000 1.067 234 V CA 2.673 65.019 62.300 0.077 0.000 1.081 234 V CB -1.412 30.468 31.823 0.095 0.000 0.686 234 V HN 0.613 nan 8.190 nan 0.000 0.468 235 N N 0.487 119.214 118.700 0.046 0.000 2.309 235 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 235 N C 1.580 177.106 175.510 0.027 0.000 1.018 235 N CA 1.675 54.754 53.050 0.047 0.000 0.876 235 N CB -0.368 38.144 38.487 0.040 0.000 0.972 235 N HN 0.603 nan 8.380 nan 0.000 0.434 236 L N -0.363 120.868 121.223 0.013 0.000 2.023 236 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 236 L C 2.519 179.358 176.870 -0.052 0.000 1.073 236 L CA 1.000 55.834 54.840 -0.011 0.000 0.745 236 L CB -0.813 41.244 42.059 -0.003 0.000 0.900 236 L HN 0.206 nan 8.230 nan 0.000 0.435 237 A N 0.184 122.972 122.820 -0.054 0.000 1.884 237 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 237 A C 2.317 179.831 177.584 -0.117 0.000 1.197 237 A CA 2.367 54.325 52.037 -0.133 0.000 0.637 237 A CB -1.087 17.892 19.000 -0.035 0.000 0.827 237 A HN 0.214 nan 8.150 nan 0.000 0.450 238 V N -0.036 119.865 119.914 -0.022 0.000 2.332 238 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 238 V C 2.564 178.665 176.094 0.012 0.000 1.055 238 V CA 2.012 64.326 62.300 0.025 0.000 1.038 238 V CB -0.803 31.085 31.823 0.108 0.000 0.651 238 V HN 0.565 nan 8.190 nan 0.000 0.450 239 L N -0.412 120.809 121.223 -0.003 0.000 2.046 239 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 239 L C 2.591 179.439 176.870 -0.038 0.000 1.077 239 L CA 1.642 56.478 54.840 -0.006 0.000 0.747 239 L CB -0.540 41.515 42.059 -0.006 0.000 0.896 239 L HN 0.281 nan 8.230 nan 0.000 0.432 240 K N 0.900 121.241 120.400 -0.098 0.000 1.985 240 K HA -0.143 4.176 4.320 -0.000 0.000 0.210 240 K C 1.992 178.527 176.600 -0.109 0.000 1.047 240 K CA 1.587 57.788 56.287 -0.143 0.000 0.932 240 K CB -0.561 31.737 32.500 -0.337 0.000 0.716 240 K HN 0.096 nan 8.250 nan 0.000 0.439 241 L N 0.918 122.061 121.223 -0.133 0.000 2.137 241 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 241 L C 2.239 179.108 176.870 -0.002 0.000 1.085 241 L CA 1.745 56.554 54.840 -0.052 0.000 0.760 241 L CB -0.747 41.285 42.059 -0.045 0.000 0.893 241 L HN 0.400 nan 8.230 nan 0.000 0.434 242 N N 0.095 118.801 118.700 0.010 0.000 2.216 242 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 242 N C 1.733 177.257 175.510 0.023 0.000 1.017 242 N CA 1.161 54.234 53.050 0.037 0.000 0.861 242 N CB 0.125 38.643 38.487 0.053 0.000 0.986 242 N HN 0.301 nan 8.380 nan 0.000 0.428 243 E N -0.175 120.029 120.200 0.008 0.000 2.046 243 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 243 E C 1.616 178.224 176.600 0.013 0.000 0.982 243 E CA 0.883 57.288 56.400 0.007 0.000 0.800 243 E CB -0.043 29.656 29.700 -0.001 0.000 0.756 243 E HN 0.547 nan 8.360 nan 0.000 0.449 244 Q N -0.653 119.155 119.800 0.014 0.000 2.488 244 Q HA -0.009 4.331 4.340 -0.000 0.000 0.211 244 Q C 1.141 177.157 176.000 0.027 0.000 0.967 244 Q CA 0.604 56.422 55.803 0.025 0.000 0.926 244 Q CB 0.431 29.193 28.738 0.041 0.000 0.992 244 Q HN 0.441 nan 8.270 nan 0.000 0.506 245 G N 0.869 109.686 108.800 0.027 0.000 2.179 245 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 245 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 245 G C 0.630 175.553 174.900 0.038 0.000 0.977 245 G CA 0.291 45.411 45.100 0.033 0.000 0.641 245 G HN 0.378 nan 8.290 nan 0.000 0.533 246 L N 0.540 121.782 121.223 0.032 0.000 2.043 246 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 246 L C 2.730 179.616 176.870 0.026 0.000 1.075 246 L CA 2.809 57.664 54.840 0.025 0.000 0.752 246 L CB -0.877 41.192 42.059 0.017 0.000 0.891 246 L HN 0.503 nan 8.230 nan 0.000 0.432 247 L N -0.294 120.955 121.223 0.043 0.000 2.131 247 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 247 L C 2.369 179.326 176.870 0.145 0.000 1.092 247 L CA 1.295 56.192 54.840 0.095 0.000 0.759 247 L CB -0.623 41.529 42.059 0.154 0.000 0.903 247 L HN 0.304 nan 8.230 nan 0.000 0.435 248 D N 0.451 120.911 120.400 0.100 0.000 2.117 248 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 248 D C 2.108 178.469 176.300 0.100 0.000 0.982 248 D CA 1.524 55.579 54.000 0.091 0.000 0.828 248 D CB -0.039 40.794 40.800 0.055 0.000 0.967 248 D HN 0.496 nan 8.370 nan 0.000 0.464 249 K N 0.376 120.825 120.400 0.082 0.000 2.103 249 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 249 K C 2.088 178.762 176.600 0.124 0.000 1.052 249 K CA 0.581 56.916 56.287 0.080 0.000 0.945 249 K CB -0.312 32.218 32.500 0.051 0.000 0.722 249 K HN -0.038 nan 8.250 nan 0.000 0.443 250 L N 2.107 123.410 121.223 0.133 0.000 2.046 250 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 250 L C 2.556 179.748 176.870 0.537 0.000 1.077 250 L CA 1.771 56.734 54.840 0.205 0.000 0.747 250 L CB -0.745 41.227 42.059 -0.146 0.000 0.896 250 L HN 0.234 nan 8.230 nan 0.000 0.432 251 K N -0.394 120.337 120.400 0.551 0.000 2.152 251 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 251 K C 1.757 178.629 176.600 0.453 0.000 1.048 251 K CA 1.480 58.090 56.287 0.539 0.000 0.933 251 K CB -0.169 32.456 32.500 0.209 0.000 0.721 251 K HN 0.304 nan 8.250 nan 0.000 0.447 252 N N 0.180 119.056 118.700 0.293 0.000 2.395 252 N HA -0.068 4.672 4.740 -0.000 0.000 0.175 252 N C 1.339 176.985 175.510 0.227 0.000 1.029 252 N CA 0.672 53.840 53.050 0.197 0.000 0.897 252 N CB 0.023 38.546 38.487 0.061 0.000 0.991 252 N HN 0.320 nan 8.380 nan 0.000 0.441 253 K N -0.108 120.409 120.400 0.194 0.000 2.147 253 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 253 K C 0.798 177.300 176.600 -0.164 0.000 1.049 253 K CA 1.088 57.363 56.287 -0.020 0.000 0.936 253 K CB -0.010 32.344 32.500 -0.244 0.000 0.722 253 K HN 0.145 nan 8.250 nan 0.000 0.446 254 W N -1.327 120.192 121.300 0.366 0.000 3.220 254 W HA 0.186 4.846 4.660 -0.000 0.000 0.328 254 W C 0.798 177.397 176.519 0.133 0.000 1.205 254 W CA -0.908 56.563 57.345 0.209 0.000 1.773 254 W CB 0.412 29.918 29.460 0.076 0.000 1.086 254 W HN 0.104 nan 8.180 nan 0.000 0.622 255 W N -0.589 120.914 121.300 0.339 0.000 2.846 255 W HA 0.213 4.873 4.660 -0.000 0.000 0.391 255 W C -0.160 176.490 176.519 0.219 0.000 1.011 255 W CA -0.926 56.593 57.345 0.290 0.000 1.832 255 W CB -0.555 29.025 29.460 0.199 0.000 1.151 255 W HN -0.282 nan 8.180 nan 0.000 0.582 256 Y N 1.768 122.204 120.300 0.226 0.000 2.812 256 Y HA -0.220 4.330 4.550 -0.000 0.000 0.348 256 Y C 1.485 177.440 175.900 0.092 0.000 1.274 256 Y CA 1.638 59.810 58.100 0.119 0.000 1.489 256 Y CB 0.627 39.113 38.460 0.043 0.000 1.348 256 Y HN -0.071 nan 8.280 nan 0.000 0.646 257 D N 0.444 120.993 120.400 0.249 0.000 3.387 257 D HA 0.070 4.710 4.640 -0.000 0.000 0.216 257 D C 0.667 177.049 176.300 0.136 0.000 1.147 257 D CA 0.796 54.882 54.000 0.143 0.000 1.258 257 D CB 0.219 41.073 40.800 0.091 0.000 0.945 257 D HN 0.548 nan 8.370 nan 0.000 0.225 258 K N -1.584 118.876 120.400 0.099 0.000 3.584 258 K HA -0.175 4.145 4.320 -0.000 0.000 0.300 258 K C 1.083 177.707 176.600 0.039 0.000 1.285 258 K CA 1.803 58.136 56.287 0.075 0.000 1.008 258 K CB -2.352 30.208 32.500 0.100 0.000 1.271 258 K HN 0.266 nan 8.250 nan 0.000 0.447 259 G N 1.270 110.085 108.800 0.026 0.000 2.708 259 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.210 259 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.210 259 G C -0.357 174.543 174.900 0.000 0.000 1.141 259 G CA 0.614 45.713 45.100 -0.001 0.000 0.788 259 G HN 0.628 nan 8.290 nan 0.000 0.531 260 E N -1.061 119.146 120.200 0.011 0.000 1.491 260 E HA -0.199 4.151 4.350 -0.000 0.000 0.352 260 E C -0.163 176.440 176.600 0.005 0.000 1.558 260 E CA 0.174 56.580 56.400 0.011 0.000 1.312 260 E CB -0.996 28.711 29.700 0.011 0.000 0.453 260 E HN 0.290 nan 8.360 nan 0.000 0.357 261 c N 0.000 118.604 118.600 0.007 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.333 56.329 0.007 0.000 1.963 261 c CB 0.000 42.513 42.510 0.004 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568