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 1bml_1_C DATA FIRST_RESID 12 DATA SEQUENCE SVNNSQLVVS VAGTVEGTNQ DISLKFFEID LTSRXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXP HKLEKADLLK AIQEQLIANV HSNDDYFEVI DFASDATITD DATA SEQUENCE RNGKVYFADK DGSVTLPTQP VQEFLLSGHV RVRPYKEKPI QNQAKSVDVE DATA SEQUENCE YTVQFTPLNP DDDXXXXXXX TKLLKTLAIG DTITSQELLA QAQSILNKTH DATA SEQUENCE PGYTIYERDS SIVTHDNDIF RTILPMDQEF TYHVKNREQA XXXXXXXXXX DATA SEQUENCE XEINNTDLIS EKYYVLKKGE KPYDPFDRSH LKLFTIKYVD VNTNELLKSE DATA SEQUENCE QLLTASERNL DFRDLYDPRD KAKLLYNNLD AFGIMDYTLT GKVEDNHDDT DATA SEQUENCE NRIITVYMGK R 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.607 174.600 0.012 0.000 1.055 12 S CA 0.000 58.205 58.200 0.008 0.000 1.107 12 S CB 0.000 63.207 63.200 0.011 0.000 0.593 13 V N 3.199 123.124 119.914 0.019 0.000 2.539 13 V HA -0.015 4.105 4.120 0.000 0.000 0.294 13 V C 0.175 176.279 176.094 0.017 0.000 0.994 13 V CA 0.279 62.591 62.300 0.021 0.000 1.169 13 V CB -1.180 30.660 31.823 0.028 0.000 0.898 13 V HN 0.648 nan 8.190 nan 0.000 0.471 14 N N 5.808 124.517 118.700 0.014 0.000 2.736 14 N HA 0.059 4.799 4.740 0.000 0.000 0.307 14 N C 0.007 175.527 175.510 0.018 0.000 1.212 14 N CA 0.455 53.512 53.050 0.012 0.000 1.158 14 N CB -0.621 37.871 38.487 0.009 0.000 1.460 14 N HN 0.895 nan 8.380 nan 0.000 0.514 15 N N -0.400 118.314 118.700 0.022 0.000 3.186 15 N HA -0.028 4.712 4.740 0.000 0.000 0.230 15 N C -1.435 174.099 175.510 0.041 0.000 1.062 15 N CA -0.339 52.730 53.050 0.032 0.000 1.084 15 N CB 0.597 39.103 38.487 0.033 0.000 1.662 15 N HN -0.028 nan 8.380 nan 0.000 0.627 16 S N 2.511 118.246 115.700 0.058 0.000 2.563 16 S HA -0.016 4.454 4.470 0.000 0.000 0.294 16 S C -0.042 174.602 174.600 0.074 0.000 1.279 16 S CA 0.042 58.297 58.200 0.090 0.000 1.069 16 S CB 0.428 63.725 63.200 0.161 0.000 0.828 16 S HN 0.537 nan 8.310 nan 0.000 0.497 17 Q N 1.638 121.480 119.800 0.071 0.000 2.456 17 Q HA 0.676 5.016 4.340 0.000 0.000 0.283 17 Q C -1.512 174.507 176.000 0.033 0.000 1.084 17 Q CA -1.192 54.630 55.803 0.032 0.000 0.801 17 Q CB 1.397 30.150 28.738 0.024 0.000 1.434 17 Q HN 0.458 nan 8.270 nan 0.000 0.419 18 L N 1.601 122.804 121.223 -0.034 0.000 2.265 18 L HA 0.384 4.724 4.340 0.000 0.000 0.289 18 L C -1.241 175.569 176.870 -0.101 0.000 1.033 18 L CA -0.476 54.327 54.840 -0.063 0.000 0.814 18 L CB 1.597 43.569 42.059 -0.146 0.000 1.203 18 L HN 0.545 nan 8.230 nan 0.000 0.423 19 V N 6.396 126.253 119.914 -0.096 0.000 2.389 19 V HA 0.186 4.306 4.120 0.000 0.000 0.264 19 V C 0.275 176.258 176.094 -0.186 0.000 1.049 19 V CA -0.580 61.635 62.300 -0.141 0.000 0.932 19 V CB 0.921 32.650 31.823 -0.156 0.000 1.011 19 V HN 0.536 nan 8.190 nan 0.000 0.475 20 V N 4.628 124.351 119.914 -0.318 0.000 2.162 20 V HA 0.155 4.275 4.120 0.000 0.000 0.255 20 V C 0.946 176.930 176.094 -0.183 0.000 1.304 20 V CA 0.105 62.187 62.300 -0.362 0.000 1.198 20 V CB 0.615 31.944 31.823 -0.824 0.000 1.333 20 V HN 0.906 nan 8.190 nan 0.000 0.493 21 S N 4.637 120.294 115.700 -0.072 0.000 2.592 21 S HA 0.537 5.007 4.470 0.000 0.000 0.305 21 S C -0.311 174.289 174.600 0.000 0.000 1.118 21 S CA -0.453 57.755 58.200 0.014 0.000 1.075 21 S CB 0.524 63.707 63.200 -0.028 0.000 1.107 21 S HN 0.693 nan 8.310 nan 0.000 0.503 22 V N 1.543 121.480 119.914 0.038 0.000 3.113 22 V HA 1.053 5.173 4.120 0.000 0.000 0.316 22 V C -0.022 176.078 176.094 0.010 0.000 1.125 22 V CA -0.799 61.504 62.300 0.005 0.000 1.026 22 V CB 1.150 33.011 31.823 0.063 0.000 1.080 22 V HN 0.940 nan 8.190 nan 0.000 0.444 23 A N 0.721 123.518 122.820 -0.038 0.000 2.387 23 A HA 1.015 5.335 4.320 0.000 0.000 0.303 23 A C 0.120 177.812 177.584 0.179 0.000 1.145 23 A CA -0.318 51.761 52.037 0.069 0.000 0.801 23 A CB 1.425 20.478 19.000 0.088 0.000 1.342 23 A HN 1.956 nan 8.150 nan 0.000 0.440 24 G N -0.876 107.993 108.800 0.115 0.000 2.441 24 G HA2 0.568 4.528 3.960 0.000 0.000 0.334 24 G HA3 0.568 4.528 3.960 0.000 0.000 0.334 24 G C -0.895 173.993 174.900 -0.019 0.000 1.161 24 G CA -0.366 44.745 45.100 0.018 0.000 0.935 24 G HN 0.677 nan 8.290 nan 0.000 0.488 25 T N 1.062 115.568 114.554 -0.080 0.000 3.008 25 T HA 0.307 4.658 4.350 0.000 0.000 0.328 25 T C 0.125 174.760 174.700 -0.107 0.000 1.020 25 T CA -0.256 61.764 62.100 -0.133 0.000 1.043 25 T CB 1.200 69.953 68.868 -0.192 0.000 1.010 25 T HN 0.390 nan 8.240 nan 0.000 0.466 26 V N 3.147 122.992 119.914 -0.116 0.000 2.763 26 V HA 0.080 4.200 4.120 0.000 0.000 0.306 26 V C 0.968 177.045 176.094 -0.028 0.000 1.059 26 V CA -0.138 62.120 62.300 -0.069 0.000 1.138 26 V CB 0.436 32.237 31.823 -0.036 0.000 0.940 26 V HN 0.729 nan 8.190 nan 0.000 0.489 27 E N 2.671 122.872 120.200 0.002 0.000 2.392 27 E HA 0.426 4.776 4.350 0.000 0.000 0.264 27 E C 0.903 177.507 176.600 0.007 0.000 1.024 27 E CA 1.501 57.904 56.400 0.004 0.000 0.903 27 E CB 0.632 30.341 29.700 0.016 0.000 0.963 27 E HN 0.917 nan 8.360 nan 0.000 0.432 28 G N 2.878 111.678 108.800 -0.000 0.000 2.720 28 G HA2 -0.373 3.587 3.960 0.000 0.000 0.293 28 G HA3 -0.373 3.587 3.960 0.000 0.000 0.293 28 G C 0.492 175.391 174.900 -0.003 0.000 1.256 28 G CA 0.243 45.343 45.100 0.001 0.000 0.974 28 G HN 0.970 nan 8.290 nan 0.000 0.551 29 T N 1.831 116.388 114.554 0.006 0.000 2.669 29 T HA 0.180 4.530 4.350 0.000 0.000 0.245 29 T C 0.688 175.380 174.700 -0.013 0.000 1.053 29 T CA 1.155 63.257 62.100 0.003 0.000 1.387 29 T CB -1.459 67.421 68.868 0.019 0.000 1.045 29 T HN 0.511 nan 8.240 nan 0.000 0.531 30 N N 5.035 123.720 118.700 -0.025 0.000 2.971 30 N HA 0.056 4.796 4.740 0.000 0.000 0.294 30 N C -0.048 175.428 175.510 -0.056 0.000 1.210 30 N CA -0.470 52.550 53.050 -0.050 0.000 1.157 30 N CB 0.208 38.663 38.487 -0.054 0.000 1.450 30 N HN 0.526 nan 8.380 nan 0.000 0.527 31 Q N 0.834 120.603 119.800 -0.050 0.000 2.215 31 Q HA 0.293 4.633 4.340 0.000 0.000 0.256 31 Q C -1.053 174.907 176.000 -0.068 0.000 0.972 31 Q CA -0.366 55.412 55.803 -0.042 0.000 0.889 31 Q CB 1.398 30.126 28.738 -0.016 0.000 1.281 31 Q HN 0.280 nan 8.270 nan 0.000 0.456 32 D N 1.424 121.798 120.400 -0.044 0.000 2.392 32 D HA 0.331 4.971 4.640 0.000 0.000 0.228 32 D C -0.566 175.717 176.300 -0.027 0.000 1.074 32 D CA -0.359 53.624 54.000 -0.029 0.000 0.838 32 D CB 0.763 41.583 40.800 0.034 0.000 1.067 32 D HN 0.243 nan 8.370 nan 0.000 0.511 33 I N 1.633 122.155 120.570 -0.081 0.000 2.365 33 I HA 0.110 4.280 4.170 0.000 0.000 0.291 33 I C 0.745 176.839 176.117 -0.040 0.000 1.004 33 I CA 0.032 61.269 61.300 -0.105 0.000 1.311 33 I CB 1.170 38.978 38.000 -0.321 0.000 1.401 33 I HN 0.132 nan 8.210 nan 0.000 0.491 34 S N 5.753 121.452 115.700 -0.002 0.000 2.592 34 S HA 0.567 5.037 4.470 0.000 0.000 0.271 34 S C -0.615 174.000 174.600 0.025 0.000 1.326 34 S CA -0.278 57.936 58.200 0.023 0.000 1.024 34 S CB 0.653 63.871 63.200 0.030 0.000 0.921 34 S HN 0.398 nan 8.310 nan 0.000 0.527 35 L N 3.093 124.344 121.223 0.047 0.000 2.445 35 L HA 0.469 4.809 4.340 0.000 0.000 0.262 35 L C -1.237 175.684 176.870 0.085 0.000 0.974 35 L CA -0.624 54.252 54.840 0.060 0.000 0.822 35 L CB 1.758 43.867 42.059 0.082 0.000 1.339 35 L HN 0.608 nan 8.230 nan 0.000 0.409 36 K N 4.593 125.023 120.400 0.050 0.000 2.349 36 K HA 0.358 4.678 4.320 0.000 0.000 0.289 36 K C -0.267 176.404 176.600 0.118 0.000 1.064 36 K CA -0.402 55.884 56.287 -0.002 0.000 0.947 36 K CB -0.054 32.374 32.500 -0.120 0.000 1.007 36 K HN 0.427 nan 8.250 nan 0.000 0.478 37 F N 2.651 122.700 119.950 0.165 0.000 2.626 37 F HA 0.282 4.809 4.527 0.000 0.000 0.354 37 F C -0.349 175.634 175.800 0.305 0.000 1.168 37 F CA -0.782 57.319 58.000 0.167 0.000 1.368 37 F CB -0.103 38.919 39.000 0.036 0.000 1.092 37 F HN 0.517 nan 8.300 nan 0.000 0.612 38 F N -0.312 119.821 119.950 0.305 0.000 2.641 38 F HA 0.543 5.070 4.527 0.000 0.000 0.308 38 F C -1.410 174.527 175.800 0.227 0.000 1.105 38 F CA -1.594 56.511 58.000 0.175 0.000 0.964 38 F CB 0.981 39.991 39.000 0.017 0.000 1.294 38 F HN 0.618 nan 8.300 nan 0.000 0.442 39 E N 3.031 123.383 120.200 0.253 0.000 2.248 39 E HA 0.617 4.967 4.350 0.000 0.000 0.272 39 E C -1.017 175.632 176.600 0.083 0.000 1.008 39 E CA -0.641 55.810 56.400 0.084 0.000 0.856 39 E CB 2.821 32.585 29.700 0.107 0.000 1.120 39 E HN 0.722 nan 8.360 nan 0.000 0.397 40 I N 1.556 122.127 120.570 0.001 0.000 2.406 40 I HA 0.123 4.293 4.170 0.000 0.000 0.290 40 I C -0.274 175.844 176.117 0.001 0.000 0.999 40 I CA -0.840 60.469 61.300 0.015 0.000 1.124 40 I CB 1.562 39.538 38.000 -0.041 0.000 1.289 40 I HN 0.270 nan 8.210 nan 0.000 0.441 41 D N 7.084 127.501 120.400 0.028 0.000 2.343 41 D HA 0.242 4.882 4.640 0.000 0.000 0.255 41 D C -0.194 176.129 176.300 0.037 0.000 1.187 41 D CA 0.103 54.125 54.000 0.036 0.000 0.875 41 D CB 1.253 42.084 40.800 0.051 0.000 1.136 41 D HN 0.323 nan 8.370 nan 0.000 0.469 42 L N 3.342 124.589 121.223 0.040 0.000 2.449 42 L HA 0.180 4.520 4.340 0.000 0.000 0.255 42 L C 0.423 177.400 176.870 0.178 0.000 1.167 42 L CA -0.167 54.734 54.840 0.102 0.000 1.090 42 L CB 0.095 42.154 42.059 0.000 0.000 1.385 42 L HN 0.076 nan 8.230 nan 0.000 0.411 43 T N 1.033 115.703 114.554 0.192 0.000 2.781 43 T HA 0.441 4.792 4.350 0.000 0.000 0.305 43 T C 0.236 174.937 174.700 0.002 0.000 1.001 43 T CA -0.050 62.101 62.100 0.085 0.000 0.950 43 T CB 0.867 69.769 68.868 0.058 0.000 0.955 43 T HN 0.697 nan 8.240 nan 0.000 0.471 44 S N 0.646 116.320 115.700 -0.043 0.000 3.633 44 S HA -0.092 4.378 4.470 0.000 0.000 0.637 44 S C 0.900 175.276 174.600 -0.374 0.000 2.289 44 S CA 0.327 58.444 58.200 -0.138 0.000 2.476 44 S CB -0.728 62.402 63.200 -0.117 0.000 0.330 44 S HN 1.174 nan 8.310 nan 0.000 1.787 72 H N 1.144 120.159 119.070 -0.091 0.000 2.499 72 H HA 0.637 5.193 4.556 0.000 0.000 0.340 72 H C -0.490 174.779 175.328 -0.098 0.000 1.148 72 H CA -0.789 55.208 56.048 -0.085 0.000 1.215 72 H CB 2.024 31.728 29.762 -0.097 0.000 1.529 72 H HN 0.317 nan 8.280 nan 0.000 0.510 73 K N 4.696 125.313 120.400 0.361 0.000 2.274 73 K HA 0.363 4.683 4.320 0.000 0.000 0.262 73 K C -1.683 174.962 176.600 0.074 0.000 0.961 73 K CA -0.618 55.747 56.287 0.130 0.000 0.833 73 K CB 0.855 33.408 32.500 0.088 0.000 1.102 73 K HN 0.453 nan 8.250 nan 0.000 0.436 74 L N 3.130 124.313 121.223 -0.067 0.000 2.329 74 L HA 0.431 4.771 4.340 0.000 0.000 0.279 74 L C -0.071 176.781 176.870 -0.031 0.000 1.014 74 L CA -0.880 53.902 54.840 -0.097 0.000 0.814 74 L CB 1.729 43.684 42.059 -0.174 0.000 1.257 74 L HN 0.554 nan 8.230 nan 0.000 0.424 75 E N 1.829 122.030 120.200 0.001 0.000 2.231 75 E HA 0.134 4.484 4.350 0.000 0.000 0.277 75 E C 0.376 177.005 176.600 0.049 0.000 0.999 75 E CA -0.325 56.091 56.400 0.026 0.000 0.827 75 E CB 2.091 31.813 29.700 0.038 0.000 1.101 75 E HN 0.439 nan 8.360 nan 0.000 0.393 76 K N 2.546 122.987 120.400 0.067 0.000 2.015 76 K HA -0.279 4.041 4.320 0.000 0.000 0.216 76 K C 1.716 178.420 176.600 0.172 0.000 1.052 76 K CA 2.026 58.399 56.287 0.144 0.000 0.937 76 K CB -0.136 32.455 32.500 0.151 0.000 0.719 76 K HN 0.530 nan 8.250 nan 0.000 0.446 77 A N 1.285 124.172 122.820 0.113 0.000 1.997 77 A HA -0.254 4.066 4.320 0.000 0.000 0.221 77 A C 1.658 179.287 177.584 0.075 0.000 1.172 77 A CA 2.270 54.359 52.037 0.086 0.000 0.645 77 A CB -0.609 18.428 19.000 0.062 0.000 0.813 77 A HN 0.474 nan 8.150 nan 0.000 0.454 78 D N -0.150 120.295 120.400 0.074 0.000 2.103 78 D HA -0.058 4.582 4.640 0.000 0.000 0.199 78 D C 2.008 178.364 176.300 0.094 0.000 0.978 78 D CA 1.177 55.216 54.000 0.064 0.000 0.829 78 D CB -0.390 40.438 40.800 0.046 0.000 0.981 78 D HN 0.466 nan 8.370 nan 0.000 0.464 79 L N 0.599 121.899 121.223 0.128 0.000 2.017 79 L HA -0.140 4.200 4.340 0.000 0.000 0.208 79 L C 2.671 179.647 176.870 0.178 0.000 1.073 79 L CA 0.798 55.753 54.840 0.192 0.000 0.745 79 L CB -0.490 41.728 42.059 0.265 0.000 0.894 79 L HN 0.015 nan 8.230 nan 0.000 0.432 80 L N -0.348 120.956 121.223 0.135 0.000 2.127 80 L HA -0.228 4.112 4.340 0.000 0.000 0.211 80 L C 2.815 179.686 176.870 0.002 0.000 1.089 80 L CA 1.261 56.086 54.840 -0.026 0.000 0.757 80 L CB -0.490 41.549 42.059 -0.032 0.000 0.899 80 L HN 0.316 nan 8.230 nan 0.000 0.434 81 K N -0.058 120.363 120.400 0.036 0.000 2.062 81 K HA -0.108 4.212 4.320 0.000 0.000 0.205 81 K C 2.093 178.693 176.600 0.001 0.000 1.051 81 K CA 1.252 57.545 56.287 0.011 0.000 0.941 81 K CB -0.035 32.475 32.500 0.017 0.000 0.719 81 K HN 0.252 nan 8.250 nan 0.000 0.440 82 A N 1.853 124.710 122.820 0.062 0.000 1.841 82 A HA -0.176 4.144 4.320 0.000 0.000 0.216 82 A C 2.220 179.787 177.584 -0.028 0.000 1.199 82 A CA 1.617 53.692 52.037 0.063 0.000 0.621 82 A CB -0.806 18.389 19.000 0.325 0.000 0.835 82 A HN 0.267 nan 8.150 nan 0.000 0.445 83 I N -0.602 120.067 120.570 0.165 0.000 2.143 83 I HA -0.396 3.774 4.170 0.000 0.000 0.245 83 I C 2.814 178.906 176.117 -0.041 0.000 1.068 83 I CA 2.199 63.571 61.300 0.121 0.000 1.326 83 I CB -0.509 37.555 38.000 0.107 0.000 1.028 83 I HN 0.511 nan 8.210 nan 0.000 0.412 84 Q N 1.458 121.226 119.800 -0.052 0.000 1.956 84 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 84 Q C 1.935 177.845 176.000 -0.149 0.000 0.998 84 Q CA 2.264 58.017 55.803 -0.084 0.000 0.855 84 Q CB -0.324 28.361 28.738 -0.088 0.000 0.928 84 Q HN 0.466 nan 8.270 nan 0.000 0.418 85 E N -0.330 119.763 120.200 -0.178 0.000 2.149 85 E HA -0.330 4.020 4.350 0.000 0.000 0.215 85 E C 2.108 178.575 176.600 -0.221 0.000 1.055 85 E CA 1.610 57.883 56.400 -0.211 0.000 0.870 85 E CB -0.294 29.282 29.700 -0.207 0.000 0.764 85 E HN 0.462 nan 8.360 nan 0.000 0.463 86 Q N 0.232 119.862 119.800 -0.283 0.000 2.061 86 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 86 Q C 2.382 178.300 176.000 -0.136 0.000 0.984 86 Q CA 0.867 56.498 55.803 -0.286 0.000 0.846 86 Q CB -0.435 28.035 28.738 -0.447 0.000 0.902 86 Q HN 0.241 nan 8.270 nan 0.000 0.421 87 L N 0.399 121.576 121.223 -0.076 0.000 2.187 87 L HA -0.135 4.205 4.340 0.000 0.000 0.213 87 L C 1.798 178.701 176.870 0.055 0.000 1.100 87 L CA 1.384 56.238 54.840 0.024 0.000 0.765 87 L CB -0.348 41.753 42.059 0.070 0.000 0.904 87 L HN 0.115 nan 8.230 nan 0.000 0.437 88 I N -0.400 120.151 120.570 -0.031 0.000 3.883 88 I HA 0.215 4.385 4.170 0.000 0.000 0.326 88 I C 1.093 177.200 176.117 -0.016 0.000 1.283 88 I CA 0.080 61.374 61.300 -0.010 0.000 1.161 88 I CB -0.526 37.351 38.000 -0.204 0.000 1.012 88 I HN 0.157 nan 8.210 nan 0.000 0.421 89 A N 1.574 124.357 122.820 -0.060 0.000 2.522 89 A HA 0.103 4.423 4.320 0.000 0.000 0.256 89 A C 0.535 178.095 177.584 -0.040 0.000 1.086 89 A CA 0.013 52.008 52.037 -0.071 0.000 0.763 89 A CB -0.437 18.498 19.000 -0.108 0.000 1.024 89 A HN 0.532 nan 8.150 nan 0.000 0.502 90 N N 0.585 119.270 118.700 -0.024 0.000 2.667 90 N HA -0.137 4.604 4.740 0.000 0.000 0.263 90 N C -0.654 174.860 175.510 0.007 0.000 1.038 90 N CA 0.901 53.956 53.050 0.009 0.000 0.749 90 N CB -1.052 37.432 38.487 -0.006 0.000 0.892 90 N HN 0.430 nan 8.380 nan 0.000 0.546 91 V N 2.149 122.074 119.914 0.018 0.000 2.334 91 V HA 0.070 4.190 4.120 0.000 0.000 0.267 91 V C 1.540 177.633 176.094 -0.002 0.000 1.040 91 V CA -0.395 61.883 62.300 -0.038 0.000 0.866 91 V CB 1.185 32.959 31.823 -0.082 0.000 1.019 91 V HN 0.404 nan 8.190 nan 0.000 0.468 92 H N 1.941 120.932 119.070 -0.132 0.000 2.253 92 H HA -0.043 4.513 4.556 0.000 0.000 0.299 92 H C 1.724 176.944 175.328 -0.181 0.000 1.064 92 H CA 1.732 57.701 56.048 -0.130 0.000 1.264 92 H CB 0.022 29.731 29.762 -0.088 0.000 1.371 92 H HN 0.604 nan 8.280 nan 0.000 0.493 93 S N -0.239 115.438 115.700 -0.038 0.000 2.610 93 S HA 0.073 4.543 4.470 0.000 0.000 0.273 93 S C 1.145 175.572 174.600 -0.287 0.000 1.274 93 S CA -0.487 57.633 58.200 -0.133 0.000 1.023 93 S CB 0.790 63.942 63.200 -0.080 0.000 0.962 93 S HN 0.407 nan 8.310 nan 0.000 0.523 94 N N 1.122 119.673 118.700 -0.249 0.000 2.272 94 N HA -0.129 4.611 4.740 0.000 0.000 0.185 94 N C 0.211 175.587 175.510 -0.223 0.000 1.014 94 N CA 1.484 54.365 53.050 -0.281 0.000 0.870 94 N CB -0.074 38.361 38.487 -0.087 0.000 0.975 94 N HN 0.782 nan 8.380 nan 0.000 0.433 95 D N -1.177 119.127 120.400 -0.159 0.000 2.358 95 D HA 0.031 4.671 4.640 0.000 0.000 0.224 95 D C -0.268 175.912 176.300 -0.201 0.000 1.123 95 D CA 0.160 54.087 54.000 -0.121 0.000 0.833 95 D CB 0.286 41.042 40.800 -0.074 0.000 0.946 95 D HN 0.041 nan 8.370 nan 0.000 0.505 96 D N -0.461 119.781 120.400 -0.263 0.000 2.402 96 D HA 0.008 4.648 4.640 0.000 0.000 0.216 96 D C -0.374 175.767 176.300 -0.264 0.000 1.128 96 D CA -0.227 53.620 54.000 -0.256 0.000 0.833 96 D CB 0.032 40.733 40.800 -0.164 0.000 0.971 96 D HN 0.201 nan 8.370 nan 0.000 0.503 97 Y N 0.125 120.271 120.300 -0.257 0.000 2.309 97 Y HA 0.340 4.890 4.550 0.000 0.000 0.327 97 Y C 0.026 175.751 175.900 -0.291 0.000 1.172 97 Y CA -0.754 57.291 58.100 -0.092 0.000 1.280 97 Y CB 0.300 38.852 38.460 0.153 0.000 1.234 97 Y HN -0.243 nan 8.280 nan 0.000 0.512 98 F N 1.135 121.378 119.950 0.488 0.000 2.556 98 F HA 0.350 4.877 4.527 0.000 0.000 0.314 98 F C -0.062 175.965 175.800 0.378 0.000 1.106 98 F CA -1.353 56.845 58.000 0.330 0.000 0.911 98 F CB 1.728 40.844 39.000 0.193 0.000 1.190 98 F HN 0.346 nan 8.300 nan 0.000 0.448 99 E N 1.967 122.480 120.200 0.522 0.000 2.197 99 E HA 0.447 4.797 4.350 0.000 0.000 0.281 99 E C -1.137 175.606 176.600 0.240 0.000 0.995 99 E CA -0.692 55.942 56.400 0.389 0.000 0.808 99 E CB 2.211 32.051 29.700 0.233 0.000 1.093 99 E HN 0.267 nan 8.360 nan 0.000 0.394 100 V N 5.936 125.955 119.914 0.175 0.000 2.389 100 V HA 0.020 4.140 4.120 0.000 0.000 0.264 100 V C 1.248 177.362 176.094 0.034 0.000 1.049 100 V CA -0.173 62.163 62.300 0.059 0.000 0.932 100 V CB 0.454 32.279 31.823 0.003 0.000 1.011 100 V HN 0.682 nan 8.190 nan 0.000 0.475 101 I N 2.403 122.982 120.570 0.014 0.000 2.339 101 I HA 0.195 4.366 4.170 0.000 0.000 0.245 101 I C 0.773 176.885 176.117 -0.008 0.000 1.096 101 I CA 1.158 62.466 61.300 0.013 0.000 1.408 101 I CB -0.624 37.387 38.000 0.018 0.000 1.092 101 I HN 0.873 nan 8.210 nan 0.000 0.423 102 D N -1.997 118.373 120.400 -0.050 0.000 3.133 102 D HA 0.113 4.753 4.640 0.000 0.000 0.282 102 D C -0.774 175.494 176.300 -0.054 0.000 1.059 102 D CA -0.578 53.389 54.000 -0.055 0.000 0.721 102 D CB 0.165 40.992 40.800 0.044 0.000 1.558 102 D HN -0.195 nan 8.370 nan 0.000 0.467 103 F N 0.855 120.831 119.950 0.044 0.000 2.628 103 F HA 0.431 4.958 4.527 0.000 0.000 0.346 103 F C 1.433 177.261 175.800 0.047 0.000 1.188 103 F CA 1.169 59.196 58.000 0.045 0.000 1.376 103 F CB 0.407 39.428 39.000 0.033 0.000 1.104 103 F HN 0.425 nan 8.300 nan 0.000 0.616 104 A N 0.478 123.473 122.820 0.291 0.000 2.299 104 A HA 0.487 4.807 4.320 0.000 0.000 0.332 104 A C 0.392 178.073 177.584 0.162 0.000 1.131 104 A CA -0.193 51.952 52.037 0.182 0.000 0.844 104 A CB 0.482 19.582 19.000 0.167 0.000 1.251 104 A HN 0.784 nan 8.150 nan 0.000 0.486 105 S N -0.187 115.579 115.700 0.109 0.000 2.981 105 S HA -0.026 4.444 4.470 0.000 0.000 0.235 105 S C 0.175 174.819 174.600 0.073 0.000 0.983 105 S CA 1.020 59.268 58.200 0.079 0.000 1.051 105 S CB -0.282 62.956 63.200 0.063 0.000 0.814 105 S HN 0.672 nan 8.310 nan 0.000 0.518 106 D N 1.756 122.216 120.400 0.100 0.000 2.525 106 D HA 0.317 4.957 4.640 0.000 0.000 0.248 106 D C 0.943 177.267 176.300 0.039 0.000 1.000 106 D CA 0.382 54.437 54.000 0.091 0.000 0.923 106 D CB -0.103 40.800 40.800 0.170 0.000 1.101 106 D HN 0.506 nan 8.370 nan 0.000 0.493 107 A N 0.471 123.327 122.820 0.059 0.000 2.592 107 A HA 0.220 4.540 4.320 0.000 0.000 0.250 107 A C -0.057 177.456 177.584 -0.118 0.000 1.017 107 A CA 0.972 52.989 52.037 -0.033 0.000 0.794 107 A CB -0.208 18.695 19.000 -0.161 0.000 0.917 107 A HN 0.134 nan 8.150 nan 0.000 0.515 108 T N 3.984 118.467 114.554 -0.120 0.000 3.170 108 T HA 0.404 4.754 4.350 0.000 0.000 0.315 108 T C -0.232 174.401 174.700 -0.112 0.000 0.967 108 T CA -0.245 61.775 62.100 -0.135 0.000 1.024 108 T CB 0.468 69.275 68.868 -0.101 0.000 1.018 108 T HN 0.505 nan 8.240 nan 0.000 0.449 109 I N 3.963 124.462 120.570 -0.119 0.000 2.428 109 I HA 0.520 4.690 4.170 0.000 0.000 0.289 109 I C 0.377 176.540 176.117 0.077 0.000 1.019 109 I CA -0.318 60.956 61.300 -0.044 0.000 1.351 109 I CB 1.213 39.168 38.000 -0.074 0.000 1.412 109 I HN 0.667 nan 8.210 nan 0.000 0.513 110 T N 0.752 115.377 114.554 0.119 0.000 3.041 110 T HA 0.332 4.682 4.350 0.000 0.000 0.321 110 T C -0.834 173.913 174.700 0.079 0.000 1.184 110 T CA -1.191 61.013 62.100 0.175 0.000 1.050 110 T CB 1.709 70.603 68.868 0.044 0.000 1.159 110 T HN 0.607 nan 8.240 nan 0.000 0.469 111 D N 0.872 121.337 120.400 0.108 0.000 2.398 111 D HA 0.202 4.842 4.640 0.000 0.000 0.247 111 D C 1.379 177.568 176.300 -0.185 0.000 1.227 111 D CA -1.061 52.752 54.000 -0.312 0.000 0.980 111 D CB 0.762 41.383 40.800 -0.297 0.000 1.106 111 D HN 0.546 nan 8.370 nan 0.000 0.493 112 R N -0.094 120.259 120.500 -0.245 0.000 2.316 112 R HA -0.145 4.196 4.340 0.000 0.000 0.232 112 R C -0.065 176.181 176.300 -0.090 0.000 1.137 112 R CA 0.948 56.957 56.100 -0.151 0.000 1.012 112 R CB -0.346 29.863 30.300 -0.152 0.000 0.859 112 R HN 0.476 nan 8.270 nan 0.000 0.474 113 N N -0.738 117.922 118.700 -0.067 0.000 2.214 113 N HA 0.073 4.813 4.740 0.000 0.000 0.214 113 N C 0.594 176.088 175.510 -0.026 0.000 1.132 113 N CA 0.753 53.779 53.050 -0.040 0.000 0.856 113 N CB 1.403 39.871 38.487 -0.030 0.000 1.020 113 N HN 0.396 nan 8.380 nan 0.000 0.509 114 G N 1.673 110.459 108.800 -0.023 0.000 2.179 114 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 114 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 114 G C 0.227 175.121 174.900 -0.010 0.000 0.977 114 G CA 0.190 45.281 45.100 -0.016 0.000 0.641 114 G HN 0.404 nan 8.290 nan 0.000 0.533 115 K N 1.213 121.614 120.400 0.001 0.000 2.419 115 K HA 0.425 4.745 4.320 0.000 0.000 0.282 115 K C 0.868 177.420 176.600 -0.079 0.000 1.056 115 K CA -0.306 55.947 56.287 -0.057 0.000 1.035 115 K CB 0.392 32.838 32.500 -0.091 0.000 0.921 115 K HN 0.110 nan 8.250 nan 0.000 0.472 116 V N 5.121 124.937 119.914 -0.162 0.000 3.003 116 V HA 0.131 4.251 4.120 0.000 0.000 0.305 116 V C -0.510 175.286 176.094 -0.496 0.000 1.078 116 V CA -0.281 61.858 62.300 -0.267 0.000 1.083 116 V CB 0.421 31.984 31.823 -0.434 0.000 1.039 116 V HN 0.588 nan 8.190 nan 0.000 0.481 117 Y N 1.941 121.990 120.300 -0.418 0.000 2.361 117 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 117 Y C -0.334 175.296 175.900 -0.450 0.000 0.965 117 Y CA -0.769 57.178 58.100 -0.255 0.000 1.091 117 Y CB 1.511 39.920 38.460 -0.085 0.000 1.182 117 Y HN 0.446 nan 8.280 nan 0.000 0.450 118 F N 1.537 121.514 119.950 0.046 0.000 2.397 118 F HA 0.755 5.282 4.527 0.000 0.000 0.331 118 F C 0.746 176.549 175.800 0.005 0.000 1.090 118 F CA -0.992 57.012 58.000 0.006 0.000 1.065 118 F CB 0.760 39.749 39.000 -0.018 0.000 1.184 118 F HN 0.553 nan 8.300 nan 0.000 0.499 119 A N 1.120 124.025 122.820 0.142 0.000 2.336 119 A HA 0.616 4.936 4.320 0.000 0.000 0.278 119 A C -0.525 177.115 177.584 0.093 0.000 1.371 119 A CA -0.070 52.010 52.037 0.071 0.000 0.842 119 A CB 0.133 19.141 19.000 0.014 0.000 1.363 119 A HN 0.810 nan 8.150 nan 0.000 0.517 120 D N -2.794 117.639 120.400 0.056 0.000 2.846 120 D HA 0.377 5.017 4.640 0.000 0.000 0.273 120 D C 0.366 176.688 176.300 0.037 0.000 1.145 120 D CA -0.652 53.376 54.000 0.046 0.000 1.091 120 D CB 0.290 41.112 40.800 0.037 0.000 1.364 120 D HN 0.190 nan 8.370 nan 0.000 0.613 121 K N -0.235 120.182 120.400 0.028 0.000 2.148 121 K HA -0.039 4.281 4.320 0.000 0.000 0.204 121 K C 0.506 177.123 176.600 0.029 0.000 1.050 121 K CA 1.029 57.332 56.287 0.027 0.000 0.942 121 K CB -0.290 32.222 32.500 0.020 0.000 0.724 121 K HN 0.425 nan 8.250 nan 0.000 0.446 122 D N 0.213 120.630 120.400 0.028 0.000 2.371 122 D HA -0.000 4.640 4.640 0.000 0.000 0.221 122 D C 1.218 177.538 176.300 0.034 0.000 0.986 122 D CA 0.875 54.893 54.000 0.029 0.000 0.899 122 D CB -0.107 40.709 40.800 0.027 0.000 0.902 122 D HN 0.378 nan 8.370 nan 0.000 0.530 123 G N 0.824 109.644 108.800 0.034 0.000 2.155 123 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 123 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 123 G C 0.416 175.329 174.900 0.022 0.000 0.983 123 G CA 0.728 45.849 45.100 0.034 0.000 0.676 123 G HN 0.493 nan 8.290 nan 0.000 0.528 124 S N -1.184 114.529 115.700 0.022 0.000 2.646 124 S HA 0.800 5.270 4.470 0.000 0.000 0.276 124 S C -0.018 174.584 174.600 0.003 0.000 1.222 124 S CA -0.515 57.692 58.200 0.011 0.000 1.014 124 S CB 2.984 66.196 63.200 0.020 0.000 0.991 124 S HN 0.877 nan 8.310 nan 0.000 0.533 125 V N 1.026 120.927 119.914 -0.022 0.000 2.769 125 V HA 0.599 4.719 4.120 0.000 0.000 0.312 125 V C -0.188 175.883 176.094 -0.038 0.000 1.061 125 V CA -0.605 61.678 62.300 -0.029 0.000 0.931 125 V CB 2.170 33.941 31.823 -0.086 0.000 1.010 125 V HN 1.030 nan 8.190 nan 0.000 0.433 126 T N 5.296 119.844 114.554 -0.010 0.000 2.864 126 T HA 0.577 4.927 4.350 0.000 0.000 0.310 126 T C -0.529 174.138 174.700 -0.055 0.000 1.040 126 T CA -0.180 61.910 62.100 -0.017 0.000 0.977 126 T CB 0.322 69.209 68.868 0.031 0.000 0.976 126 T HN 0.337 nan 8.240 nan 0.000 0.459 127 L N 5.667 126.756 121.223 -0.224 0.000 2.325 127 L HA 0.485 4.825 4.340 0.000 0.000 0.279 127 L C -1.883 174.841 176.870 -0.244 0.000 1.054 127 L CA -2.543 52.013 54.840 -0.473 0.000 0.804 127 L CB 1.411 42.797 42.059 -1.120 0.000 1.200 127 L HN 0.316 nan 8.230 nan 0.000 0.436 128 P HA 0.004 nan 4.420 nan 0.000 0.273 128 P C 0.371 177.728 177.300 0.094 0.000 1.428 128 P CA -0.116 63.033 63.100 0.081 0.000 0.995 128 P CB 0.841 32.667 31.700 0.211 0.000 1.286 129 T N 1.360 115.933 114.554 0.031 0.000 3.160 129 T HA -0.070 4.280 4.350 0.000 0.000 0.257 129 T C 1.454 176.206 174.700 0.088 0.000 1.147 129 T CA 1.112 63.251 62.100 0.064 0.000 1.064 129 T CB -0.267 68.624 68.868 0.039 0.000 0.949 129 T HN 0.047 nan 8.240 nan 0.000 0.526 130 Q N 1.408 121.257 119.800 0.082 0.000 2.036 130 Q HA 0.185 4.525 4.340 0.000 0.000 0.195 130 Q C -0.556 175.482 176.000 0.063 0.000 0.971 130 Q CA 1.116 56.957 55.803 0.063 0.000 0.826 130 Q CB -1.317 27.450 28.738 0.049 0.000 0.896 130 Q HN 0.363 nan 8.270 nan 0.000 0.449 131 P HA -0.103 nan 4.420 nan 0.000 0.219 131 P C -0.620 176.699 177.300 0.032 0.000 1.145 131 P CA 0.707 63.835 63.100 0.048 0.000 0.813 131 P CB 0.136 31.867 31.700 0.052 0.000 0.771 132 V N -0.430 119.515 119.914 0.052 0.000 3.865 132 V HA -0.198 3.922 4.120 0.000 0.000 0.463 132 V C -0.054 176.038 176.094 -0.004 0.000 0.682 132 V CA 1.226 63.548 62.300 0.037 0.000 1.913 132 V CB -1.295 30.543 31.823 0.025 0.000 2.326 132 V HN 0.548 nan 8.190 nan 0.000 0.496 133 Q N 3.350 123.140 119.800 -0.017 0.000 2.782 133 Q HA 0.613 4.953 4.340 0.000 0.000 0.308 133 Q C -1.000 174.945 176.000 -0.093 0.000 0.883 133 Q CA -0.629 55.114 55.803 -0.100 0.000 0.755 133 Q CB 2.322 30.937 28.738 -0.205 0.000 1.454 133 Q HN 0.825 nan 8.270 nan 0.000 0.452 134 E N 1.065 121.176 120.200 -0.148 0.000 2.145 134 E HA 0.532 4.882 4.350 0.000 0.000 0.270 134 E C -1.358 175.128 176.600 -0.190 0.000 0.906 134 E CA -0.654 55.699 56.400 -0.079 0.000 0.761 134 E CB 0.815 30.479 29.700 -0.059 0.000 1.116 134 E HN 0.313 nan 8.360 nan 0.000 0.408 135 F N 2.259 122.124 119.950 -0.141 0.000 2.403 135 F HA 0.330 4.857 4.527 0.000 0.000 0.320 135 F C 0.114 175.824 175.800 -0.151 0.000 1.176 135 F CA -0.866 57.034 58.000 -0.168 0.000 1.206 135 F CB 0.760 39.606 39.000 -0.256 0.000 1.235 135 F HN 0.457 nan 8.300 nan 0.000 0.565 136 L N 3.301 124.540 121.223 0.026 0.000 2.404 136 L HA 0.545 4.885 4.340 0.000 0.000 0.272 136 L C -1.650 175.192 176.870 -0.046 0.000 0.980 136 L CA -0.823 53.992 54.840 -0.043 0.000 0.836 136 L CB 1.314 43.328 42.059 -0.076 0.000 1.238 136 L HN 0.471 nan 8.230 nan 0.000 0.408 137 L N 5.290 126.468 121.223 -0.075 0.000 2.264 137 L HA 0.836 5.176 4.340 0.000 0.000 0.289 137 L C -0.100 176.731 176.870 -0.065 0.000 1.044 137 L CA 0.607 55.398 54.840 -0.081 0.000 0.807 137 L CB 0.858 42.860 42.059 -0.094 0.000 1.192 137 L HN 0.882 nan 8.230 nan 0.000 0.425 138 S N 3.232 118.897 115.700 -0.060 0.000 2.732 138 S HA 1.057 5.527 4.470 0.000 0.000 0.293 138 S C -0.034 174.534 174.600 -0.054 0.000 1.159 138 S CA -0.029 58.135 58.200 -0.060 0.000 0.847 138 S CB 1.420 64.576 63.200 -0.073 0.000 1.169 138 S HN 1.880 nan 8.310 nan 0.000 0.501 139 G N 0.398 109.129 108.800 -0.115 0.000 2.384 139 G HA2 0.137 4.098 3.960 0.000 0.000 0.200 139 G HA3 0.137 4.098 3.960 0.000 0.000 0.200 139 G C -1.147 173.579 174.900 -0.289 0.000 1.205 139 G CA -0.371 44.648 45.100 -0.135 0.000 1.116 139 G HN 1.156 nan 8.290 nan 0.000 0.547 140 H N -1.806 117.323 119.070 0.098 0.000 2.834 140 H HA 0.712 5.268 4.556 0.000 0.000 0.369 140 H C -0.341 175.042 175.328 0.091 0.000 1.174 140 H CA -0.391 55.703 56.048 0.076 0.000 1.165 140 H CB 2.240 32.027 29.762 0.041 0.000 1.820 140 H HN 0.571 nan 8.280 nan 0.000 0.558 141 V N 0.898 120.916 119.914 0.174 0.000 2.823 141 V HA 0.482 4.602 4.120 0.000 0.000 0.312 141 V C -0.226 175.870 176.094 0.004 0.000 1.072 141 V CA -1.110 61.191 62.300 0.002 0.000 0.937 141 V CB 1.917 33.672 31.823 -0.113 0.000 1.013 141 V HN 0.623 nan 8.190 nan 0.000 0.430 142 R N 1.847 122.332 120.500 -0.026 0.000 2.207 142 R HA 0.722 5.062 4.340 0.000 0.000 0.334 142 R C -0.465 175.821 176.300 -0.023 0.000 1.013 142 R CA -0.248 55.842 56.100 -0.018 0.000 0.858 142 R CB 1.577 31.879 30.300 0.003 0.000 1.094 142 R HN 0.795 nan 8.270 nan 0.000 0.457 143 V N 0.387 120.284 119.914 -0.028 0.000 3.158 143 V HA 0.804 4.925 4.120 0.000 0.000 0.311 143 V C -0.932 175.193 176.094 0.051 0.000 1.181 143 V CA -1.225 61.081 62.300 0.010 0.000 1.054 143 V CB 2.369 34.159 31.823 -0.056 0.000 1.085 143 V HN 0.898 nan 8.190 nan 0.000 0.446 144 R N -0.589 120.021 120.500 0.182 0.000 2.664 144 R HA 0.648 4.988 4.340 0.000 0.000 0.266 144 R C -3.353 173.200 176.300 0.423 0.000 1.046 144 R CA -1.763 54.478 56.100 0.233 0.000 0.885 144 R CB 1.106 31.474 30.300 0.113 0.000 1.254 144 R HN 0.467 nan 8.270 nan 0.000 0.465 145 P HA -0.141 nan 4.420 nan 0.000 0.266 145 P C -1.110 176.238 177.300 0.079 0.000 1.193 145 P CA 0.029 63.222 63.100 0.157 0.000 0.770 145 P CB 0.158 31.896 31.700 0.063 0.000 0.836 146 Y N 4.328 124.573 120.300 -0.092 0.000 2.784 146 Y HA 0.041 4.591 4.550 0.000 0.000 0.355 146 Y C 0.250 176.028 175.900 -0.202 0.000 1.198 146 Y CA 0.223 58.187 58.100 -0.226 0.000 1.588 146 Y CB -0.503 37.761 38.460 -0.327 0.000 1.220 146 Y HN 0.196 nan 8.280 nan 0.000 0.517 147 K N 5.880 125.867 120.400 -0.688 0.000 2.545 147 K HA 0.336 4.656 4.320 0.000 0.000 0.252 147 K C -0.995 175.191 176.600 -0.691 0.000 0.948 147 K CA -0.940 54.987 56.287 -0.600 0.000 0.827 147 K CB 1.785 34.117 32.500 -0.279 0.000 1.128 147 K HN 0.446 nan 8.250 nan 0.000 0.429 148 E N 2.081 121.838 120.200 -0.739 0.000 2.277 148 E HA 0.286 4.636 4.350 0.000 0.000 0.274 148 E C -0.469 175.978 176.600 -0.256 0.000 1.022 148 E CA -0.748 55.361 56.400 -0.486 0.000 0.853 148 E CB 0.817 30.275 29.700 -0.402 0.000 1.086 148 E HN 0.570 nan 8.360 nan 0.000 0.397 149 K N 2.728 123.026 120.400 -0.171 0.000 2.126 149 K HA 0.361 4.681 4.320 0.000 0.000 0.257 149 K C -2.078 174.471 176.600 -0.084 0.000 1.007 149 K CA -1.386 54.835 56.287 -0.109 0.000 0.928 149 K CB -1.013 31.440 32.500 -0.077 0.000 1.013 149 K HN 0.635 nan 8.250 nan 0.000 0.473 150 P HA 0.057 nan 4.420 nan 0.000 0.266 150 P C -0.605 176.673 177.300 -0.037 0.000 1.193 150 P CA -0.392 62.678 63.100 -0.050 0.000 0.770 150 P CB 0.255 31.930 31.700 -0.041 0.000 0.836 151 I N 3.345 123.897 120.570 -0.030 0.000 2.256 151 I HA 0.034 4.204 4.170 0.000 0.000 0.294 151 I C 1.656 177.765 176.117 -0.013 0.000 1.127 151 I CA -0.051 61.238 61.300 -0.018 0.000 1.247 151 I CB 0.298 38.290 38.000 -0.013 0.000 1.460 151 I HN 0.376 nan 8.210 nan 0.000 0.511 152 Q N 4.607 124.400 119.800 -0.011 0.000 1.927 152 Q HA -0.185 4.155 4.340 0.000 0.000 0.210 152 Q C 1.059 177.057 176.000 -0.004 0.000 1.001 152 Q CA 1.596 57.394 55.803 -0.008 0.000 0.862 152 Q CB -0.214 28.521 28.738 -0.006 0.000 0.934 152 Q HN 0.653 nan 8.270 nan 0.000 0.420 153 N N 1.688 120.388 118.700 0.000 0.000 2.549 153 N HA -0.061 4.680 4.740 0.000 0.000 0.267 153 N C -0.659 174.855 175.510 0.006 0.000 1.182 153 N CA -0.223 52.829 53.050 0.004 0.000 1.019 153 N CB 0.288 38.779 38.487 0.007 0.000 1.380 153 N HN 0.124 nan 8.380 nan 0.000 0.505 154 Q N 1.373 121.175 119.800 0.004 0.000 2.333 154 Q HA 0.012 4.352 4.340 0.000 0.000 0.299 154 Q C -0.171 175.836 176.000 0.012 0.000 1.067 154 Q CA 0.256 56.063 55.803 0.006 0.000 0.943 154 Q CB 0.926 29.666 28.738 0.003 0.000 1.233 154 Q HN 0.637 nan 8.270 nan 0.000 0.401 155 A N 3.576 126.406 122.820 0.017 0.000 2.340 155 A HA 0.228 4.548 4.320 0.000 0.000 0.268 155 A C 0.940 178.538 177.584 0.023 0.000 1.100 155 A CA -0.515 51.537 52.037 0.024 0.000 0.803 155 A CB 0.540 19.561 19.000 0.034 0.000 1.043 155 A HN 0.647 nan 8.150 nan 0.000 0.488 156 K N 1.094 121.508 120.400 0.024 0.000 1.987 156 K HA -0.014 4.306 4.320 0.000 0.000 0.222 156 K C 1.071 177.687 176.600 0.027 0.000 1.029 156 K CA 1.586 57.886 56.287 0.022 0.000 1.011 156 K CB -0.739 31.774 32.500 0.021 0.000 0.769 156 K HN 0.737 nan 8.250 nan 0.000 0.444 157 S N -0.050 115.669 115.700 0.031 0.000 2.638 157 S HA 0.453 4.923 4.470 0.000 0.000 0.302 157 S C -0.928 173.701 174.600 0.049 0.000 1.096 157 S CA -0.913 57.309 58.200 0.037 0.000 0.953 157 S CB 1.906 65.126 63.200 0.033 0.000 1.107 157 S HN 0.043 nan 8.310 nan 0.000 0.503 158 V N 3.461 123.411 119.914 0.061 0.000 2.349 158 V HA 0.371 4.491 4.120 0.000 0.000 0.284 158 V C -1.093 175.048 176.094 0.078 0.000 1.014 158 V CA -0.960 61.388 62.300 0.079 0.000 0.826 158 V CB 1.295 33.185 31.823 0.112 0.000 1.009 158 V HN 0.921 nan 8.190 nan 0.000 0.431 159 D N 4.571 125.010 120.400 0.065 0.000 2.348 159 D HA 0.163 4.803 4.640 0.000 0.000 0.259 159 D C 0.289 176.631 176.300 0.070 0.000 1.296 159 D CA -0.078 53.957 54.000 0.060 0.000 0.931 159 D CB 1.520 42.348 40.800 0.046 0.000 1.067 159 D HN 0.252 nan 8.370 nan 0.000 0.503 160 V N 2.161 122.126 119.914 0.086 0.000 2.740 160 V HA 0.010 4.130 4.120 0.000 0.000 0.303 160 V C 0.822 176.968 176.094 0.088 0.000 1.054 160 V CA 0.124 62.484 62.300 0.101 0.000 1.106 160 V CB 0.733 32.637 31.823 0.135 0.000 0.957 160 V HN 0.426 nan 8.190 nan 0.000 0.486 161 E N 1.946 122.192 120.200 0.076 0.000 2.264 161 E HA 0.673 5.023 4.350 0.000 0.000 0.260 161 E C -1.558 175.121 176.600 0.131 0.000 0.961 161 E CA -0.600 55.847 56.400 0.077 0.000 0.834 161 E CB 1.980 31.694 29.700 0.024 0.000 1.230 161 E HN 0.570 nan 8.360 nan 0.000 0.412 162 Y N -0.114 120.177 120.300 -0.014 0.000 2.482 162 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 162 Y C -1.500 174.385 175.900 -0.025 0.000 1.091 162 Y CA -0.383 57.708 58.100 -0.016 0.000 1.027 162 Y CB 2.232 40.696 38.460 0.006 0.000 1.306 162 Y HN 0.396 nan 8.280 nan 0.000 0.446 163 T N 6.058 120.351 114.554 -0.436 0.000 3.355 163 T HA 0.469 4.819 4.350 0.000 0.000 0.324 163 T C -2.282 172.162 174.700 -0.427 0.000 0.932 163 T CA -0.435 61.522 62.100 -0.239 0.000 1.032 163 T CB 0.323 69.093 68.868 -0.163 0.000 1.027 163 T HN 0.608 nan 8.240 nan 0.000 0.456 164 V N 4.911 124.672 119.914 -0.256 0.000 2.732 164 V HA 0.689 4.809 4.120 0.000 0.000 0.310 164 V C -0.419 175.398 176.094 -0.461 0.000 1.053 164 V CA -0.394 61.713 62.300 -0.322 0.000 0.957 164 V CB 1.899 33.687 31.823 -0.058 0.000 1.018 164 V HN 0.897 nan 8.190 nan 0.000 0.452 165 Q N 2.689 122.167 119.800 -0.538 0.000 2.297 165 Q HA 0.545 4.885 4.340 0.000 0.000 0.268 165 Q C -1.988 173.605 176.000 -0.680 0.000 1.045 165 Q CA -0.477 55.042 55.803 -0.473 0.000 0.861 165 Q CB 2.356 30.931 28.738 -0.271 0.000 1.344 165 Q HN 0.673 nan 8.270 nan 0.000 0.452 166 F N -0.269 119.685 119.950 0.007 0.000 2.561 166 F HA 0.416 4.943 4.527 0.000 0.000 0.313 166 F C 0.103 175.861 175.800 -0.070 0.000 1.126 166 F CA -0.461 57.537 58.000 -0.003 0.000 0.918 166 F CB 2.432 41.443 39.000 0.018 0.000 1.199 166 F HN 0.204 nan 8.300 nan 0.000 0.444 167 T N 3.852 118.473 114.554 0.112 0.000 2.893 167 T HA 0.553 4.903 4.350 0.000 0.000 0.293 167 T C -2.931 171.826 174.700 0.096 0.000 1.027 167 T CA -1.907 60.203 62.100 0.017 0.000 0.988 167 T CB 2.223 71.022 68.868 -0.115 0.000 1.043 167 T HN 0.107 nan 8.240 nan 0.000 0.461 168 P HA 0.277 nan 4.420 nan 0.000 0.281 168 P C 0.815 178.216 177.300 0.169 0.000 1.252 168 P CA -0.422 62.737 63.100 0.098 0.000 0.778 168 P CB 0.573 32.290 31.700 0.029 0.000 0.895 169 L N 1.885 123.211 121.223 0.172 0.000 2.549 169 L HA -0.051 4.289 4.340 0.000 0.000 0.229 169 L C 0.778 177.655 176.870 0.011 0.000 1.158 169 L CA 1.348 56.228 54.840 0.067 0.000 0.842 169 L CB -0.327 41.681 42.059 -0.084 0.000 0.952 169 L HN 0.639 nan 8.230 nan 0.000 0.452 170 N N -1.838 116.885 118.700 0.039 0.000 3.441 170 N HA 0.204 4.944 4.740 0.000 0.000 0.313 170 N C -2.975 172.544 175.510 0.015 0.000 1.526 170 N CA -1.043 52.028 53.050 0.034 0.000 0.871 170 N CB -0.035 38.513 38.487 0.102 0.000 1.779 170 N HN -0.325 nan 8.380 nan 0.000 0.529 171 P HA 0.173 nan 4.420 nan 0.000 0.258 171 P C -0.706 176.611 177.300 0.029 0.000 1.172 171 P CA 1.139 64.242 63.100 0.004 0.000 0.762 171 P CB -0.121 31.600 31.700 0.035 0.000 0.764 172 D N 1.475 121.886 120.400 0.019 0.000 2.896 172 D HA 0.143 4.783 4.640 0.000 0.000 0.326 172 D C -2.039 174.271 176.300 0.017 0.000 1.348 172 D CA -0.502 53.523 54.000 0.041 0.000 0.746 172 D CB 0.252 41.109 40.800 0.095 0.000 1.307 172 D HN 0.157 nan 8.370 nan 0.000 0.447 173 D N 0.789 121.203 120.400 0.023 0.000 2.593 173 D HA 0.390 5.030 4.640 0.000 0.000 0.251 173 D C -0.854 175.390 176.300 -0.094 0.000 1.140 173 D CA 0.070 54.057 54.000 -0.021 0.000 0.855 173 D CB 1.193 41.992 40.800 -0.002 0.000 1.267 173 D HN 0.424 nan 8.370 nan 0.000 0.532 183 K N 3.258 123.715 120.400 0.096 0.000 1.720 183 K HA 0.881 5.201 4.320 0.000 0.000 0.280 183 K C -0.882 175.767 176.600 0.081 0.000 0.884 183 K CA -0.559 55.772 56.287 0.072 0.000 0.689 183 K CB 0.122 32.660 32.500 0.064 0.000 2.795 183 K HN 0.818 nan 8.250 nan 0.000 0.998 184 L N -1.295 119.969 121.223 0.068 0.000 2.502 184 L HA 0.794 5.134 4.340 0.000 0.000 0.253 184 L C -1.231 175.671 176.870 0.052 0.000 1.070 184 L CA -0.627 54.253 54.840 0.067 0.000 0.871 184 L CB 1.626 43.714 42.059 0.047 0.000 1.487 184 L HN 0.754 nan 8.230 nan 0.000 0.408 185 L N -2.522 118.732 121.223 0.052 0.000 2.656 185 L HA 0.466 4.807 4.340 0.000 0.000 0.266 185 L C -0.841 176.054 176.870 0.041 0.000 0.859 185 L CA -1.327 53.534 54.840 0.035 0.000 1.131 185 L CB 0.010 42.081 42.059 0.021 0.000 1.627 185 L HN 0.506 nan 8.230 nan 0.000 0.351 186 K N 1.479 121.901 120.400 0.037 0.000 2.327 186 K HA -0.012 4.308 4.320 0.000 0.000 0.254 186 K C -0.539 176.093 176.600 0.053 0.000 1.251 186 K CA 0.628 56.940 56.287 0.041 0.000 1.261 186 K CB -0.802 31.724 32.500 0.044 0.000 0.766 186 K HN 0.474 nan 8.250 nan 0.000 0.510 187 T N 5.235 119.815 114.554 0.044 0.000 3.945 187 T HA 0.169 4.519 4.350 0.000 0.000 0.306 187 T C 0.857 175.585 174.700 0.046 0.000 1.475 187 T CA -0.285 61.843 62.100 0.047 0.000 1.177 187 T CB -0.242 68.648 68.868 0.038 0.000 1.272 187 T HN 0.288 nan 8.240 nan 0.000 0.930 188 L N 0.546 121.803 121.223 0.056 0.000 2.470 188 L HA 0.490 4.830 4.340 0.000 0.000 0.243 188 L C 1.547 178.445 176.870 0.046 0.000 1.227 188 L CA -0.667 54.201 54.840 0.048 0.000 0.824 188 L CB -0.020 42.071 42.059 0.053 0.000 1.175 188 L HN 0.447 nan 8.230 nan 0.000 0.503 189 A N 0.148 122.989 122.820 0.035 0.000 2.686 189 A HA 0.385 4.705 4.320 0.000 0.000 0.221 189 A C 1.380 178.983 177.584 0.031 0.000 2.249 189 A CA 0.260 52.316 52.037 0.032 0.000 1.005 189 A CB -0.148 18.865 19.000 0.022 0.000 1.391 189 A HN 0.678 nan 8.150 nan 0.000 0.536 190 I N -2.379 118.200 120.570 0.016 0.000 4.399 190 I HA 0.205 4.375 4.170 0.000 0.000 0.301 190 I C 2.017 178.125 176.117 -0.015 0.000 1.198 190 I CA 0.814 62.117 61.300 0.006 0.000 1.315 190 I CB 0.590 38.593 38.000 0.004 0.000 1.452 190 I HN 0.445 nan 8.210 nan 0.000 0.457 191 G N 0.320 109.115 108.800 -0.009 0.000 2.986 191 G HA2 0.037 3.997 3.960 0.000 0.000 0.213 191 G HA3 0.037 3.997 3.960 0.000 0.000 0.213 191 G C 0.164 175.077 174.900 0.022 0.000 1.156 191 G CA -0.124 44.972 45.100 -0.006 0.000 0.763 191 G HN 0.180 nan 8.290 nan 0.000 0.547 192 D N 0.875 121.281 120.400 0.010 0.000 2.300 192 D HA 0.345 4.985 4.640 0.000 0.000 0.235 192 D C 1.033 177.330 176.300 -0.005 0.000 1.338 192 D CA 0.803 54.812 54.000 0.014 0.000 0.903 192 D CB 0.280 41.088 40.800 0.013 0.000 1.180 192 D HN 0.299 nan 8.370 nan 0.000 0.485 193 T N -3.654 110.891 114.554 -0.016 0.000 2.816 193 T HA 0.744 5.094 4.350 0.000 0.000 0.299 193 T C -0.781 173.907 174.700 -0.020 0.000 1.230 193 T CA -0.903 61.147 62.100 -0.085 0.000 1.007 193 T CB 0.975 69.743 68.868 -0.167 0.000 1.289 193 T HN 0.335 nan 8.240 nan 0.000 0.508 194 I N 1.010 121.582 120.570 0.002 0.000 2.913 194 I HA 0.545 4.715 4.170 0.000 0.000 0.302 194 I C -0.252 175.896 176.117 0.051 0.000 1.246 194 I CA -1.068 60.273 61.300 0.068 0.000 1.010 194 I CB 2.906 41.010 38.000 0.173 0.000 1.259 194 I HN 1.045 nan 8.210 nan 0.000 0.434 195 T N -1.100 113.459 114.554 0.009 0.000 2.910 195 T HA 0.292 4.642 4.350 0.000 0.000 0.287 195 T C 0.812 175.419 174.700 -0.154 0.000 1.050 195 T CA -0.647 61.409 62.100 -0.074 0.000 1.011 195 T CB 1.601 70.412 68.868 -0.096 0.000 1.195 195 T HN 0.576 nan 8.240 nan 0.000 0.540 196 S N 0.065 115.503 115.700 -0.436 0.000 2.442 196 S HA -0.156 4.314 4.470 0.000 0.000 0.236 196 S C 1.827 176.323 174.600 -0.175 0.000 1.007 196 S CA 0.810 58.710 58.200 -0.500 0.000 0.965 196 S CB -0.506 62.180 63.200 -0.856 0.000 0.773 196 S HN 0.584 nan 8.310 nan 0.000 0.504 197 Q N 1.967 121.682 119.800 -0.142 0.000 1.941 197 Q HA -0.075 4.266 4.340 0.000 0.000 0.201 197 Q C 2.290 178.257 176.000 -0.054 0.000 0.982 197 Q CA 1.839 57.594 55.803 -0.080 0.000 0.839 197 Q CB -0.609 28.087 28.738 -0.070 0.000 0.904 197 Q HN 0.761 nan 8.270 nan 0.000 0.427 198 E N 0.333 120.505 120.200 -0.047 0.000 2.147 198 E HA -0.223 4.127 4.350 0.000 0.000 0.199 198 E C 2.071 178.640 176.600 -0.052 0.000 1.005 198 E CA 1.204 57.579 56.400 -0.043 0.000 0.810 198 E CB -0.471 29.214 29.700 -0.025 0.000 0.736 198 E HN 0.291 nan 8.360 nan 0.000 0.460 199 L N 0.358 121.581 121.223 -0.000 0.000 2.027 199 L HA -0.150 4.190 4.340 0.000 0.000 0.206 199 L C 2.595 179.494 176.870 0.047 0.000 1.074 199 L CA 0.476 55.356 54.840 0.066 0.000 0.745 199 L CB -0.374 41.838 42.059 0.255 0.000 0.898 199 L HN 0.148 nan 8.230 nan 0.000 0.433 200 L N 0.151 121.400 121.223 0.043 0.000 2.261 200 L HA -0.146 4.194 4.340 0.000 0.000 0.216 200 L C 2.381 179.188 176.870 -0.104 0.000 1.114 200 L CA 1.807 56.621 54.840 -0.044 0.000 0.777 200 L CB -0.806 41.241 42.059 -0.020 0.000 0.910 200 L HN 0.166 nan 8.230 nan 0.000 0.440 201 A N -1.080 121.689 122.820 -0.085 0.000 1.826 201 A HA -0.219 4.101 4.320 0.000 0.000 0.214 201 A C 2.228 179.739 177.584 -0.120 0.000 1.212 201 A CA 1.265 53.246 52.037 -0.092 0.000 0.605 201 A CB -0.790 18.163 19.000 -0.080 0.000 0.861 201 A HN 0.451 nan 8.150 nan 0.000 0.447 202 Q N -0.380 119.312 119.800 -0.180 0.000 2.217 202 Q HA -0.183 4.157 4.340 0.000 0.000 0.209 202 Q C 2.051 177.939 176.000 -0.187 0.000 0.988 202 Q CA 2.023 57.668 55.803 -0.263 0.000 0.878 202 Q CB -0.479 27.925 28.738 -0.556 0.000 0.909 202 Q HN 0.666 nan 8.270 nan 0.000 0.424 203 A N -0.092 122.646 122.820 -0.137 0.000 1.835 203 A HA -0.259 4.061 4.320 0.000 0.000 0.215 203 A C 2.008 179.600 177.584 0.012 0.000 1.199 203 A CA 1.578 53.608 52.037 -0.012 0.000 0.615 203 A CB -0.729 18.084 19.000 -0.313 0.000 0.838 203 A HN 0.365 nan 8.150 nan 0.000 0.444 204 Q N 0.066 119.816 119.800 -0.083 0.000 2.014 204 Q HA -0.214 4.126 4.340 0.000 0.000 0.207 204 Q C 2.628 178.594 176.000 -0.056 0.000 0.993 204 Q CA 2.185 57.942 55.803 -0.075 0.000 0.850 204 Q CB -0.847 27.847 28.738 -0.074 0.000 0.916 204 Q HN 0.812 nan 8.270 nan 0.000 0.417 205 S N 0.667 116.335 115.700 -0.054 0.000 2.390 205 S HA -0.233 4.237 4.470 0.000 0.000 0.234 205 S C 2.015 176.595 174.600 -0.032 0.000 1.063 205 S CA 1.966 60.139 58.200 -0.046 0.000 1.108 205 S CB -0.698 62.468 63.200 -0.057 0.000 0.975 205 S HN 0.395 nan 8.310 nan 0.000 0.442 206 I N 1.630 122.201 120.570 0.002 0.000 2.394 206 I HA -0.068 4.102 4.170 0.000 0.000 0.251 206 I C 2.637 178.738 176.117 -0.027 0.000 1.136 206 I CA 0.851 62.176 61.300 0.042 0.000 1.425 206 I CB -0.484 37.621 38.000 0.175 0.000 1.079 206 I HN 0.356 nan 8.210 nan 0.000 0.425 207 L N 1.622 122.786 121.223 -0.099 0.000 2.013 207 L HA -0.275 4.065 4.340 0.000 0.000 0.212 207 L C 1.896 178.653 176.870 -0.190 0.000 1.073 207 L CA 2.547 57.183 54.840 -0.340 0.000 0.753 207 L CB -0.843 41.029 42.059 -0.311 0.000 0.890 207 L HN 0.411 nan 8.230 nan 0.000 0.432 208 N N -0.748 117.893 118.700 -0.098 0.000 2.250 208 N HA -0.138 4.602 4.740 0.000 0.000 0.181 208 N C 1.748 177.219 175.510 -0.066 0.000 1.017 208 N CA 0.415 53.434 53.050 -0.052 0.000 0.866 208 N CB -0.087 38.380 38.487 -0.033 0.000 0.985 208 N HN 0.214 nan 8.380 nan 0.000 0.429 209 K N 0.526 120.883 120.400 -0.073 0.000 2.160 209 K HA -0.125 4.196 4.320 0.000 0.000 0.206 209 K C 1.368 177.901 176.600 -0.111 0.000 1.047 209 K CA 1.670 57.916 56.287 -0.067 0.000 0.930 209 K CB -0.154 32.319 32.500 -0.045 0.000 0.720 209 K HN 0.454 nan 8.250 nan 0.000 0.450 210 T N -0.818 113.612 114.554 -0.206 0.000 3.412 210 T HA 0.040 4.390 4.350 0.000 0.000 0.193 210 T C 0.744 175.228 174.700 -0.360 0.000 0.810 210 T CA -0.125 61.732 62.100 -0.404 0.000 1.910 210 T CB -0.495 67.902 68.868 -0.785 0.000 1.974 210 T HN 0.183 nan 8.240 nan 0.000 0.443 211 H N 2.994 122.044 119.070 -0.034 0.000 2.690 211 H HA 0.492 5.048 4.556 0.000 0.000 0.289 211 H C -2.816 172.594 175.328 0.137 0.000 1.089 211 H CA -2.432 53.651 56.048 0.058 0.000 1.299 211 H CB 0.532 30.311 29.762 0.028 0.000 1.405 211 H HN 0.299 nan 8.280 nan 0.000 0.463 212 P HA 0.141 nan 4.420 nan 0.000 0.302 212 P C 1.021 178.382 177.300 0.102 0.000 1.307 212 P CA -0.049 63.121 63.100 0.117 0.000 0.754 212 P CB 0.555 32.278 31.700 0.039 0.000 1.298 213 G N -2.732 106.066 108.800 -0.004 0.000 2.168 213 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 213 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 213 G C -0.505 174.242 174.900 -0.254 0.000 0.997 213 G CA 0.303 45.328 45.100 -0.126 0.000 0.708 213 G HN 0.415 nan 8.290 nan 0.000 0.520 214 Y N -0.618 119.672 120.300 -0.018 0.000 2.562 214 Y HA 0.726 5.276 4.550 0.000 0.000 0.343 214 Y C 0.624 176.507 175.900 -0.029 0.000 1.025 214 Y CA -0.427 57.659 58.100 -0.023 0.000 1.082 214 Y CB 2.451 40.883 38.460 -0.047 0.000 1.264 214 Y HN 0.098 nan 8.280 nan 0.000 0.478 215 T N 2.965 117.636 114.554 0.195 0.000 2.933 215 T HA 0.370 4.720 4.350 0.000 0.000 0.305 215 T C -0.974 173.811 174.700 0.141 0.000 1.092 215 T CA -0.697 61.471 62.100 0.113 0.000 1.008 215 T CB 1.071 69.996 68.868 0.094 0.000 1.102 215 T HN 0.240 nan 8.240 nan 0.000 0.469 216 I N 3.949 124.566 120.570 0.078 0.000 2.574 216 I HA 0.017 4.187 4.170 0.000 0.000 0.291 216 I C 1.142 177.359 176.117 0.166 0.000 1.131 216 I CA 0.085 61.455 61.300 0.117 0.000 1.352 216 I CB -0.908 37.069 38.000 -0.038 0.000 1.431 216 I HN 0.769 nan 8.210 nan 0.000 0.543 217 Y N 7.319 127.730 120.300 0.185 0.000 2.200 217 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 217 Y C 1.035 177.046 175.900 0.185 0.000 1.137 217 Y CA 1.327 59.525 58.100 0.164 0.000 1.163 217 Y CB 0.498 39.054 38.460 0.160 0.000 0.988 217 Y HN 0.701 nan 8.280 nan 0.000 0.518 218 E N -0.671 119.661 120.200 0.221 0.000 2.392 218 E HA 0.201 4.552 4.350 0.000 0.000 0.281 218 E C -1.384 175.467 176.600 0.418 0.000 1.088 218 E CA -1.134 55.380 56.400 0.189 0.000 0.850 218 E CB 0.779 30.542 29.700 0.104 0.000 1.267 218 E HN 0.203 nan 8.360 nan 0.000 0.438 219 R N 1.379 122.071 120.500 0.321 0.000 2.357 219 R HA 0.244 4.584 4.340 0.000 0.000 0.296 219 R C -0.643 175.694 176.300 0.062 0.000 1.052 219 R CA 0.321 56.497 56.100 0.128 0.000 0.988 219 R CB 1.127 31.454 30.300 0.045 0.000 1.025 219 R HN 0.748 nan 8.270 nan 0.000 0.469 220 D N 1.829 122.167 120.400 -0.104 0.000 3.032 220 D HA 0.077 4.717 4.640 0.000 0.000 0.280 220 D C -0.457 175.756 176.300 -0.145 0.000 1.381 220 D CA 0.509 54.475 54.000 -0.056 0.000 1.068 220 D CB 0.571 41.263 40.800 -0.181 0.000 1.148 220 D HN 0.613 nan 8.370 nan 0.000 0.401 221 S N -1.140 114.411 115.700 -0.248 0.000 2.638 221 S HA 0.776 5.246 4.470 0.000 0.000 0.302 221 S C -1.134 173.296 174.600 -0.283 0.000 1.096 221 S CA -0.638 57.420 58.200 -0.236 0.000 0.953 221 S CB 1.948 65.019 63.200 -0.216 0.000 1.107 221 S HN 0.294 nan 8.310 nan 0.000 0.503 222 S N 0.459 116.015 115.700 -0.241 0.000 2.545 222 S HA 0.489 4.959 4.470 0.000 0.000 0.259 222 S C -0.924 173.532 174.600 -0.239 0.000 1.092 222 S CA -0.782 57.277 58.200 -0.234 0.000 1.054 222 S CB -0.485 62.621 63.200 -0.155 0.000 1.146 222 S HN 0.754 nan 8.310 nan 0.000 0.447 223 I N 1.314 121.741 120.570 -0.240 0.000 2.740 223 I HA 0.717 4.887 4.170 0.000 0.000 0.303 223 I C -0.829 175.119 176.117 -0.281 0.000 1.044 223 I CA -1.477 59.685 61.300 -0.230 0.000 1.064 223 I CB 2.200 40.090 38.000 -0.183 0.000 1.249 223 I HN 0.368 nan 8.210 nan 0.000 0.433 224 V N 2.720 122.442 119.914 -0.320 0.000 2.376 224 V HA 0.289 4.409 4.120 0.000 0.000 0.287 224 V C -0.236 175.508 176.094 -0.583 0.000 1.015 224 V CA -0.420 61.592 62.300 -0.481 0.000 0.834 224 V CB 1.493 32.893 31.823 -0.705 0.000 1.001 224 V HN 0.762 nan 8.190 nan 0.000 0.428 225 T N 4.496 118.785 114.554 -0.442 0.000 2.727 225 T HA 0.353 4.703 4.350 0.000 0.000 0.298 225 T C -0.283 174.214 174.700 -0.340 0.000 0.942 225 T CA -0.190 61.712 62.100 -0.330 0.000 0.997 225 T CB -0.087 68.681 68.868 -0.167 0.000 0.917 225 T HN 0.711 nan 8.240 nan 0.000 0.487 226 H N 2.040 121.123 119.070 0.021 0.000 2.872 226 H HA 0.352 4.908 4.556 0.000 0.000 0.273 226 H C -0.134 175.217 175.328 0.038 0.000 1.205 226 H CA -1.187 54.892 56.048 0.052 0.000 1.342 226 H CB -0.648 29.171 29.762 0.095 0.000 1.469 226 H HN 0.663 nan 8.280 nan 0.000 0.487 227 D N 1.992 122.452 120.400 0.100 0.000 3.038 227 D HA -0.282 4.358 4.640 0.000 0.000 0.229 227 D C -0.234 176.098 176.300 0.054 0.000 1.182 227 D CA 0.808 54.849 54.000 0.068 0.000 0.852 227 D CB -1.626 39.222 40.800 0.080 0.000 0.932 227 D HN 0.937 nan 8.370 nan 0.000 0.406 228 N N -1.814 116.898 118.700 0.021 0.000 2.707 228 N HA -0.313 4.427 4.740 0.000 0.000 0.245 228 N C -0.215 175.299 175.510 0.007 0.000 1.103 228 N CA 1.102 54.152 53.050 0.001 0.000 0.882 228 N CB -0.663 37.823 38.487 -0.002 0.000 1.160 228 N HN 0.638 nan 8.380 nan 0.000 0.587 229 D N 0.399 120.832 120.400 0.056 0.000 2.402 229 D HA 0.053 4.693 4.640 0.000 0.000 0.268 229 D C 1.180 177.478 176.300 -0.004 0.000 1.294 229 D CA -0.113 53.933 54.000 0.076 0.000 0.945 229 D CB 0.260 41.156 40.800 0.160 0.000 1.112 229 D HN 0.075 nan 8.370 nan 0.000 0.517 230 I N 4.064 124.566 120.570 -0.112 0.000 2.147 230 I HA -0.295 3.876 4.170 0.000 0.000 0.245 230 I C 0.952 176.758 176.117 -0.519 0.000 1.059 230 I CA 1.117 62.211 61.300 -0.344 0.000 1.320 230 I CB -0.688 36.993 38.000 -0.533 0.000 1.021 230 I HN 0.366 nan 8.210 nan 0.000 0.415 231 F N 1.852 121.500 119.950 -0.503 0.000 2.490 231 F HA 0.246 4.774 4.527 0.000 0.000 0.357 231 F C 1.017 176.673 175.800 -0.240 0.000 1.166 231 F CA -0.188 57.312 58.000 -0.833 0.000 1.116 231 F CB -0.329 37.806 39.000 -1.441 0.000 1.171 231 F HN -0.106 nan 8.300 nan 0.000 0.576 232 R N 0.745 121.302 120.500 0.096 0.000 2.573 232 R HA 0.505 4.845 4.340 0.000 0.000 0.272 232 R C -0.192 176.300 176.300 0.321 0.000 1.009 232 R CA -0.770 55.450 56.100 0.199 0.000 1.059 232 R CB 0.759 31.084 30.300 0.041 0.000 1.112 232 R HN 0.363 nan 8.270 nan 0.000 0.517 233 T N 2.619 117.345 114.554 0.287 0.000 2.749 233 T HA 0.333 4.683 4.350 0.000 0.000 0.295 233 T C 0.279 174.979 174.700 -0.000 0.000 0.936 233 T CA -0.347 61.879 62.100 0.210 0.000 1.060 233 T CB 0.149 69.194 68.868 0.295 0.000 0.904 233 T HN 0.273 nan 8.240 nan 0.000 0.500 234 I N 4.549 125.098 120.570 -0.036 0.000 2.325 234 I HA 0.275 4.445 4.170 0.000 0.000 0.291 234 I C -0.085 175.920 176.117 -0.188 0.000 1.019 234 I CA -0.504 60.714 61.300 -0.136 0.000 1.302 234 I CB 0.660 38.565 38.000 -0.157 0.000 1.401 234 I HN 0.370 nan 8.210 nan 0.000 0.485 235 L N 8.005 129.047 121.223 -0.303 0.000 2.343 235 L HA 0.482 4.822 4.340 0.000 0.000 0.275 235 L C -2.133 174.409 176.870 -0.547 0.000 1.056 235 L CA -1.964 52.567 54.840 -0.515 0.000 0.804 235 L CB 0.008 41.570 42.059 -0.828 0.000 1.203 235 L HN 0.331 nan 8.230 nan 0.000 0.440 236 P HA -0.117 nan 4.420 nan 0.000 0.257 236 P C 0.408 177.605 177.300 -0.172 0.000 1.144 236 P CA 0.511 63.449 63.100 -0.269 0.000 0.761 236 P CB 0.331 31.963 31.700 -0.112 0.000 0.734 237 M N 1.962 121.510 119.600 -0.088 0.000 2.334 237 M HA -0.060 4.420 4.480 0.000 0.000 0.265 237 M C 0.326 176.659 176.300 0.056 0.000 1.085 237 M CA 1.707 56.984 55.300 -0.038 0.000 1.093 237 M CB -0.624 31.945 32.600 -0.052 0.000 1.237 237 M HN 0.004 nan 8.290 nan 0.000 0.457 238 D N 2.382 122.816 120.400 0.057 0.000 2.524 238 D HA 0.268 4.908 4.640 0.000 0.000 0.222 238 D C -0.485 175.876 176.300 0.102 0.000 1.142 238 D CA 0.242 54.291 54.000 0.082 0.000 0.973 238 D CB 0.284 41.119 40.800 0.059 0.000 1.025 238 D HN 0.508 nan 8.370 nan 0.000 0.519 239 Q N 0.296 120.189 119.800 0.155 0.000 2.980 239 Q HA 0.036 4.376 4.340 0.000 0.000 0.257 239 Q C -1.474 174.664 176.000 0.230 0.000 0.964 239 Q CA -0.676 55.218 55.803 0.152 0.000 0.850 239 Q CB 0.416 29.234 28.738 0.132 0.000 2.032 239 Q HN -0.071 nan 8.270 nan 0.000 0.542 240 E N 0.949 121.201 120.200 0.087 0.000 2.410 240 E HA 0.731 5.081 4.350 0.000 0.000 0.255 240 E C -0.542 176.099 176.600 0.069 0.000 1.194 240 E CA 0.695 57.036 56.400 -0.098 0.000 0.955 240 E CB 0.330 29.967 29.700 -0.105 0.000 0.988 240 E HN 0.443 nan 8.360 nan 0.000 0.461 241 F N -2.671 117.302 119.950 0.040 0.000 2.978 241 F HA 0.494 5.021 4.527 0.000 0.000 0.324 241 F C -0.878 174.938 175.800 0.025 0.000 1.157 241 F CA -1.079 56.946 58.000 0.042 0.000 0.879 241 F CB 1.234 40.265 39.000 0.052 0.000 1.364 241 F HN 0.202 nan 8.300 nan 0.000 0.465 242 T N 0.501 115.234 114.554 0.298 0.000 3.170 242 T HA 0.381 4.731 4.350 0.000 0.000 0.315 242 T C -2.220 172.420 174.700 -0.100 0.000 0.967 242 T CA -0.297 61.833 62.100 0.050 0.000 1.024 242 T CB 0.185 68.988 68.868 -0.108 0.000 1.018 242 T HN 0.911 nan 8.240 nan 0.000 0.449 243 Y N 6.028 126.291 120.300 -0.061 0.000 2.404 243 Y HA 0.408 4.958 4.550 0.000 0.000 0.344 243 Y C 0.314 176.129 175.900 -0.140 0.000 0.995 243 Y CA -0.690 57.392 58.100 -0.030 0.000 1.201 243 Y CB 0.416 38.940 38.460 0.107 0.000 1.151 243 Y HN 0.676 nan 8.280 nan 0.000 0.517 244 H N 6.803 125.615 119.070 -0.430 0.000 2.565 244 H HA 0.336 4.893 4.556 0.000 0.000 0.231 244 H C 0.791 175.704 175.328 -0.690 0.000 1.692 244 H CA -0.229 55.564 56.048 -0.425 0.000 1.269 244 H CB -0.494 29.161 29.762 -0.178 0.000 1.615 244 H HN 0.708 nan 8.280 nan 0.000 0.554 245 V N 0.979 120.261 119.914 -1.053 0.000 0.691 245 V HA -0.468 3.652 4.120 0.000 0.000 0.092 245 V C 1.327 177.198 176.094 -0.372 0.000 0.768 245 V CA 2.198 64.135 62.300 -0.605 0.000 3.097 245 V CB -0.703 31.054 31.823 -0.110 0.000 0.181 245 V HN 0.727 nan 8.190 nan 0.000 0.063 246 K N -1.582 118.807 120.400 -0.018 0.000 2.836 246 K HA 0.447 4.767 4.320 0.000 0.000 0.269 246 K C -0.066 176.528 176.600 -0.010 0.000 2.221 246 K CA 0.200 56.496 56.287 0.016 0.000 1.199 246 K CB 1.117 33.638 32.500 0.034 0.000 2.572 246 K HN 0.898 nan 8.250 nan 0.000 0.395 247 N N -1.132 117.569 118.700 0.002 0.000 4.200 247 N HA 0.140 4.880 4.740 0.000 0.000 0.224 247 N C -2.412 173.101 175.510 0.005 0.000 1.298 247 N CA -0.504 52.545 53.050 -0.003 0.000 0.795 247 N CB 1.145 39.617 38.487 -0.025 0.000 1.495 247 N HN 0.405 nan 8.380 nan 0.000 0.442 248 R N 0.337 120.843 120.500 0.010 0.000 3.892 248 R HA 0.100 4.440 4.340 0.000 0.000 0.268 248 R C -2.091 174.222 176.300 0.021 0.000 0.957 248 R CA -0.814 55.299 56.100 0.020 0.000 0.927 248 R CB 0.063 30.391 30.300 0.047 0.000 1.324 248 R HN 0.481 nan 8.270 nan 0.000 0.561 249 E N 1.321 121.534 120.200 0.021 0.000 2.354 249 E HA 0.036 4.386 4.350 0.000 0.000 0.269 249 E C -0.498 176.117 176.600 0.024 0.000 1.036 249 E CA -0.305 56.106 56.400 0.018 0.000 0.876 249 E CB 0.749 30.458 29.700 0.016 0.000 1.009 249 E HN 0.340 nan 8.360 nan 0.000 0.416 250 Q N 2.466 122.278 119.800 0.020 0.000 2.275 250 Q HA 0.003 4.343 4.340 0.000 0.000 0.293 250 Q C -0.822 175.192 176.000 0.023 0.000 1.129 250 Q CA 0.182 55.998 55.803 0.022 0.000 0.971 250 Q CB -0.064 28.685 28.738 0.017 0.000 1.098 250 Q HN 0.562 nan 8.270 nan 0.000 0.386 264 I N 0.446 121.026 120.570 0.017 0.000 3.062 264 I HA 0.394 4.564 4.170 0.000 0.000 0.318 264 I C 0.330 176.460 176.117 0.022 0.000 1.026 264 I CA -0.465 60.846 61.300 0.018 0.000 1.096 264 I CB 0.217 38.227 38.000 0.017 0.000 1.348 264 I HN 0.292 nan 8.210 nan 0.000 0.543 265 N N 1.856 120.570 118.700 0.023 0.000 2.483 265 N HA 0.066 4.806 4.740 0.000 0.000 0.264 265 N C -0.575 174.956 175.510 0.034 0.000 1.197 265 N CA -0.030 53.037 53.050 0.029 0.000 0.927 265 N CB 0.118 38.622 38.487 0.028 0.000 1.065 265 N HN 0.580 nan 8.380 nan 0.000 0.461 266 N N 0.531 119.255 118.700 0.041 0.000 2.444 266 N HA 0.140 4.880 4.740 0.000 0.000 0.255 266 N C -0.128 175.418 175.510 0.060 0.000 1.255 266 N CA 0.076 53.157 53.050 0.052 0.000 0.933 266 N CB 0.934 39.457 38.487 0.060 0.000 1.143 266 N HN 0.479 nan 8.380 nan 0.000 0.453 267 T N -2.690 111.904 114.554 0.066 0.000 2.901 267 T HA 0.638 4.989 4.350 0.000 0.000 0.293 267 T C -1.129 173.619 174.700 0.079 0.000 1.084 267 T CA -0.891 61.248 62.100 0.065 0.000 1.008 267 T CB 1.940 70.833 68.868 0.042 0.000 1.170 267 T HN 0.258 nan 8.240 nan 0.000 0.509 268 D N -0.250 120.190 120.400 0.067 0.000 2.547 268 D HA 0.738 5.378 4.640 0.000 0.000 0.231 268 D C -1.608 174.680 176.300 -0.019 0.000 1.099 268 D CA -0.460 53.562 54.000 0.038 0.000 0.901 268 D CB 2.106 42.977 40.800 0.119 0.000 1.478 268 D HN 0.652 nan 8.370 nan 0.000 0.471 269 L N 1.675 122.834 121.223 -0.106 0.000 2.493 269 L HA 0.559 4.899 4.340 0.000 0.000 0.265 269 L C -2.081 174.670 176.870 -0.198 0.000 0.954 269 L CA -0.569 54.201 54.840 -0.116 0.000 0.844 269 L CB 1.693 43.685 42.059 -0.111 0.000 1.302 269 L HN 0.269 nan 8.230 nan 0.000 0.405 270 I N 3.236 123.693 120.570 -0.190 0.000 2.355 270 I HA 0.435 4.605 4.170 0.000 0.000 0.288 270 I C 0.098 175.974 176.117 -0.401 0.000 0.999 270 I CA -0.418 60.719 61.300 -0.272 0.000 1.163 270 I CB 1.005 38.902 38.000 -0.172 0.000 1.316 270 I HN 0.629 nan 8.210 nan 0.000 0.454 271 S N 5.383 120.872 115.700 -0.351 0.000 2.433 271 S HA 0.500 4.970 4.470 0.000 0.000 0.310 271 S C -0.292 174.087 174.600 -0.370 0.000 1.097 271 S CA -0.321 57.660 58.200 -0.364 0.000 1.103 271 S CB 1.110 64.152 63.200 -0.263 0.000 0.992 271 S HN 0.648 nan 8.310 nan 0.000 0.469 272 E N 2.636 122.579 120.200 -0.429 0.000 2.320 272 E HA 0.599 4.949 4.350 0.000 0.000 0.264 272 E C -1.313 175.067 176.600 -0.367 0.000 0.923 272 E CA -0.743 55.431 56.400 -0.376 0.000 0.796 272 E CB 1.385 30.932 29.700 -0.255 0.000 1.262 272 E HN 0.421 nan 8.360 nan 0.000 0.428 273 K N 1.859 121.981 120.400 -0.463 0.000 2.619 273 K HA 0.337 4.657 4.320 0.000 0.000 0.251 273 K C -1.927 174.427 176.600 -0.409 0.000 0.987 273 K CA -0.429 55.638 56.287 -0.367 0.000 0.844 273 K CB 0.864 33.174 32.500 -0.317 0.000 1.237 273 K HN 0.350 nan 8.250 nan 0.000 0.447 274 Y N 0.960 121.193 120.300 -0.113 0.000 2.562 274 Y HA 0.420 4.970 4.550 0.000 0.000 0.343 274 Y C -0.569 175.365 175.900 0.058 0.000 1.025 274 Y CA -0.870 57.261 58.100 0.051 0.000 1.082 274 Y CB 1.086 39.672 38.460 0.210 0.000 1.264 274 Y HN 0.361 nan 8.280 nan 0.000 0.478 275 Y N 1.080 121.599 120.300 0.365 0.000 2.323 275 Y HA 0.534 5.084 4.550 0.000 0.000 0.331 275 Y C -0.058 176.040 175.900 0.330 0.000 1.092 275 Y CA -0.913 57.363 58.100 0.292 0.000 1.150 275 Y CB 1.293 39.923 38.460 0.284 0.000 1.200 275 Y HN 0.329 nan 8.280 nan 0.000 0.472 276 V N 2.665 122.818 119.914 0.398 0.000 2.680 276 V HA 0.663 4.783 4.120 0.000 0.000 0.309 276 V C -1.068 175.200 176.094 0.290 0.000 1.052 276 V CA -1.102 61.377 62.300 0.298 0.000 0.908 276 V CB 1.797 33.689 31.823 0.115 0.000 1.001 276 V HN 0.562 nan 8.190 nan 0.000 0.431 277 L N 3.252 124.662 121.223 0.313 0.000 2.334 277 L HA 0.753 5.093 4.340 0.000 0.000 0.270 277 L C 1.269 178.324 176.870 0.308 0.000 1.018 277 L CA 0.341 55.334 54.840 0.256 0.000 0.811 277 L CB 1.850 44.027 42.059 0.198 0.000 1.271 277 L HN 0.940 nan 8.230 nan 0.000 0.443 278 K N 2.172 122.652 120.400 0.133 0.000 2.589 278 K HA 0.478 4.798 4.320 0.000 0.000 0.204 278 K C 0.499 176.947 176.600 -0.255 0.000 1.029 278 K CA 0.651 56.781 56.287 -0.261 0.000 1.177 278 K CB -1.760 30.616 32.500 -0.207 0.000 0.902 278 K HN 0.921 nan 8.250 nan 0.000 0.501 279 K N -0.955 119.397 120.400 -0.079 0.000 6.527 279 K HA 0.259 4.579 4.320 0.000 0.000 0.707 279 K C 1.244 177.817 176.600 -0.046 0.000 2.023 279 K CA 0.998 57.254 56.287 -0.051 0.000 1.629 279 K CB -2.606 29.838 32.500 -0.093 0.000 1.835 279 K HN 2.209 nan 8.250 nan 0.000 0.314 280 G N 0.892 109.689 108.800 -0.004 0.000 2.203 280 G HA2 -0.047 3.913 3.960 0.000 0.000 0.231 280 G HA3 -0.047 3.913 3.960 0.000 0.000 0.231 280 G C 0.024 174.923 174.900 -0.001 0.000 1.058 280 G CA 0.792 45.890 45.100 -0.004 0.000 0.781 280 G HN 1.717 nan 8.290 nan 0.000 0.496 281 E N -1.046 119.162 120.200 0.013 0.000 2.475 281 E HA 0.817 5.167 4.350 0.000 0.000 0.221 281 E C 0.139 176.749 176.600 0.016 0.000 0.793 281 E CA -0.755 55.652 56.400 0.011 0.000 0.922 281 E CB 0.924 30.628 29.700 0.007 0.000 1.778 281 E HN 0.252 nan 8.360 nan 0.000 0.392 282 K N -0.364 120.033 120.400 -0.006 0.000 2.305 282 K HA 0.433 4.753 4.320 0.000 0.000 0.268 282 K C -2.462 174.081 176.600 -0.095 0.000 1.034 282 K CA -1.313 54.952 56.287 -0.036 0.000 0.879 282 K CB 1.441 33.938 32.500 -0.005 0.000 1.506 282 K HN 0.217 nan 8.250 nan 0.000 0.425 283 P HA 0.054 nan 4.420 nan 0.000 0.342 283 P C -0.201 177.074 177.300 -0.042 0.000 1.369 283 P CA 0.230 63.226 63.100 -0.172 0.000 0.800 283 P CB 0.334 31.881 31.700 -0.256 0.000 1.884 284 Y N -0.641 119.565 120.300 -0.157 0.000 2.662 284 Y HA 0.253 4.803 4.550 0.000 0.000 0.205 284 Y C 1.154 177.008 175.900 -0.077 0.000 0.979 284 Y CA 0.852 58.880 58.100 -0.120 0.000 1.320 284 Y CB -0.541 37.847 38.460 -0.120 0.000 1.075 284 Y HN 0.090 nan 8.280 nan 0.000 0.472 285 D N 1.446 121.619 120.400 -0.378 0.000 3.058 285 D HA 0.222 4.862 4.640 0.000 0.000 0.272 285 D C -1.771 174.419 176.300 -0.183 0.000 1.350 285 D CA -1.564 52.267 54.000 -0.282 0.000 0.863 285 D CB 0.124 40.816 40.800 -0.181 0.000 1.064 285 D HN 0.257 nan 8.370 nan 0.000 0.488 286 P HA -0.166 nan 4.420 nan 0.000 0.217 286 P C 0.486 177.255 177.300 -0.885 0.000 1.162 286 P CA 1.452 64.052 63.100 -0.834 0.000 0.901 286 P CB -0.035 30.892 31.700 -1.289 0.000 0.793 287 F N -4.380 115.560 119.950 -0.017 0.000 3.033 287 F HA 0.389 4.916 4.527 0.000 0.000 0.332 287 F C -0.042 175.718 175.800 -0.067 0.000 1.266 287 F CA -1.680 56.304 58.000 -0.027 0.000 0.998 287 F CB -0.999 37.987 39.000 -0.023 0.000 1.438 287 F HN -0.228 nan 8.300 nan 0.000 0.501 288 D N 1.625 122.082 120.400 0.096 0.000 2.344 288 D HA 0.427 5.067 4.640 0.000 0.000 0.244 288 D C 0.769 176.880 176.300 -0.315 0.000 1.134 288 D CA 0.183 54.109 54.000 -0.123 0.000 0.930 288 D CB 1.133 41.790 40.800 -0.238 0.000 1.175 288 D HN 0.304 nan 8.370 nan 0.000 0.437 289 R N 0.235 120.494 120.500 -0.401 0.000 2.468 289 R HA 0.076 4.416 4.340 0.000 0.000 0.352 289 R C 1.272 177.395 176.300 -0.294 0.000 0.858 289 R CA -0.075 55.840 56.100 -0.310 0.000 1.108 289 R CB 0.307 30.531 30.300 -0.126 0.000 1.741 289 R HN 0.214 nan 8.270 nan 0.000 0.504 290 S N 0.440 115.925 115.700 -0.359 0.000 2.362 290 S HA -0.120 4.350 4.470 0.000 0.000 0.221 290 S C 1.519 176.028 174.600 -0.151 0.000 1.032 290 S CA 1.447 59.529 58.200 -0.198 0.000 0.973 290 S CB -0.321 62.797 63.200 -0.137 0.000 0.849 290 S HN 0.546 nan 8.310 nan 0.000 0.465 291 H N 1.263 120.308 119.070 -0.042 0.000 2.545 291 H HA 0.264 4.820 4.556 0.000 0.000 0.282 291 H C 0.486 175.802 175.328 -0.019 0.000 1.020 291 H CA 0.132 56.155 56.048 -0.040 0.000 1.243 291 H CB -0.769 28.947 29.762 -0.077 0.000 1.377 291 H HN 0.254 nan 8.280 nan 0.000 0.581 292 L N 0.866 122.144 121.223 0.091 0.000 2.399 292 L HA 0.340 4.680 4.340 0.000 0.000 0.266 292 L C -0.188 176.716 176.870 0.057 0.000 1.114 292 L CA -0.781 54.134 54.840 0.125 0.000 0.804 292 L CB 1.043 43.142 42.059 0.066 0.000 1.146 292 L HN 0.159 nan 8.230 nan 0.000 0.451 293 K N 2.237 122.689 120.400 0.087 0.000 2.358 293 K HA 0.452 4.773 4.320 0.000 0.000 0.260 293 K C -0.857 175.762 176.600 0.032 0.000 0.956 293 K CA -0.485 55.819 56.287 0.028 0.000 0.834 293 K CB 1.788 34.328 32.500 0.067 0.000 1.102 293 K HN 0.214 nan 8.250 nan 0.000 0.431 294 L N 3.702 124.872 121.223 -0.088 0.000 2.331 294 L HA 0.527 4.867 4.340 0.000 0.000 0.278 294 L C -1.397 175.347 176.870 -0.210 0.000 1.106 294 L CA 0.259 55.060 54.840 -0.066 0.000 0.824 294 L CB -0.108 41.906 42.059 -0.075 0.000 1.142 294 L HN 0.505 nan 8.230 nan 0.000 0.443 295 F N 2.223 122.144 119.950 -0.049 0.000 2.577 295 F HA 0.653 5.180 4.527 0.000 0.000 0.318 295 F C 0.091 175.840 175.800 -0.084 0.000 1.065 295 F CA -0.418 57.539 58.000 -0.072 0.000 0.929 295 F CB 2.533 41.484 39.000 -0.082 0.000 1.237 295 F HN 0.367 nan 8.300 nan 0.000 0.468 296 T N 3.871 118.501 114.554 0.125 0.000 2.890 296 T HA 0.608 4.958 4.350 0.000 0.000 0.295 296 T C -0.782 173.895 174.700 -0.039 0.000 0.993 296 T CA -0.348 61.759 62.100 0.012 0.000 0.979 296 T CB 0.802 69.650 68.868 -0.034 0.000 0.967 296 T HN 0.219 nan 8.240 nan 0.000 0.441 297 I N 3.116 123.616 120.570 -0.116 0.000 2.412 297 I HA 0.451 4.621 4.170 0.000 0.000 0.296 297 I C 0.126 176.014 176.117 -0.382 0.000 0.987 297 I CA -0.615 60.504 61.300 -0.301 0.000 1.180 297 I CB 1.413 39.174 38.000 -0.398 0.000 1.340 297 I HN 0.262 nan 8.210 nan 0.000 0.455 298 K N 6.356 126.461 120.400 -0.491 0.000 2.535 298 K HA 0.401 4.721 4.320 0.000 0.000 0.253 298 K C -1.625 174.658 176.600 -0.529 0.000 0.953 298 K CA -0.761 55.290 56.287 -0.393 0.000 0.863 298 K CB 1.503 33.850 32.500 -0.255 0.000 1.111 298 K HN 0.366 nan 8.250 nan 0.000 0.431 299 Y N 1.421 121.626 120.300 -0.159 0.000 2.404 299 Y HA 0.205 4.755 4.550 0.000 0.000 0.344 299 Y C 0.419 176.197 175.900 -0.204 0.000 0.995 299 Y CA -0.709 57.296 58.100 -0.158 0.000 1.201 299 Y CB 0.820 39.217 38.460 -0.106 0.000 1.151 299 Y HN 0.146 nan 8.280 nan 0.000 0.517 300 V N 3.115 122.930 119.914 -0.164 0.000 2.604 300 V HA 0.178 4.298 4.120 0.000 0.000 0.305 300 V C -0.291 175.774 176.094 -0.049 0.000 1.043 300 V CA -1.211 60.990 62.300 -0.164 0.000 0.888 300 V CB 1.924 33.566 31.823 -0.301 0.000 0.995 300 V HN 0.613 nan 8.190 nan 0.000 0.429 301 D N 2.618 123.009 120.400 -0.014 0.000 2.425 301 D HA 0.073 4.713 4.640 0.000 0.000 0.247 301 D C 0.726 177.150 176.300 0.206 0.000 1.147 301 D CA 0.111 54.192 54.000 0.135 0.000 0.879 301 D CB 1.808 42.710 40.800 0.170 0.000 1.179 301 D HN 0.265 nan 8.370 nan 0.000 0.456 302 V N 4.247 124.326 119.914 0.276 0.000 3.636 302 V HA 0.037 4.158 4.120 0.000 0.000 0.279 302 V C 1.386 177.585 176.094 0.174 0.000 1.263 302 V CA 0.498 62.962 62.300 0.273 0.000 1.182 302 V CB -0.881 31.088 31.823 0.243 0.000 0.955 302 V HN 0.562 nan 8.190 nan 0.000 0.443 303 N N -0.081 118.716 118.700 0.161 0.000 2.474 303 N HA -0.004 4.736 4.740 0.000 0.000 0.224 303 N C 1.489 177.059 175.510 0.100 0.000 1.092 303 N CA 1.155 54.273 53.050 0.113 0.000 0.844 303 N CB 0.697 39.244 38.487 0.101 0.000 1.381 303 N HN 0.463 nan 8.380 nan 0.000 0.458 304 T N 0.067 114.688 114.554 0.112 0.000 3.014 304 T HA 0.056 4.406 4.350 0.000 0.000 0.250 304 T C 0.778 175.523 174.700 0.076 0.000 1.060 304 T CA -0.041 62.111 62.100 0.086 0.000 1.040 304 T CB 0.185 69.105 68.868 0.087 0.000 0.971 304 T HN 0.110 nan 8.240 nan 0.000 0.497 305 N N 2.237 120.991 118.700 0.091 0.000 2.782 305 N HA -0.159 4.581 4.740 0.000 0.000 0.251 305 N C -0.544 174.983 175.510 0.029 0.000 1.101 305 N CA 0.869 53.962 53.050 0.071 0.000 0.764 305 N CB -1.352 37.178 38.487 0.070 0.000 1.122 305 N HN 0.842 nan 8.380 nan 0.000 0.561 306 E N 0.188 120.405 120.200 0.030 0.000 2.259 306 E HA 0.314 4.664 4.350 0.000 0.000 0.281 306 E C 0.385 176.967 176.600 -0.030 0.000 1.027 306 E CA -0.904 55.500 56.400 0.006 0.000 0.838 306 E CB 1.214 30.928 29.700 0.024 0.000 1.066 306 E HN 0.257 nan 8.360 nan 0.000 0.401 307 L N 4.769 125.969 121.223 -0.039 0.000 2.500 307 L HA -0.008 4.332 4.340 0.000 0.000 0.272 307 L C 0.144 176.981 176.870 -0.056 0.000 1.149 307 L CA 0.455 55.259 54.840 -0.059 0.000 0.897 307 L CB 0.216 42.244 42.059 -0.053 0.000 1.178 307 L HN 0.805 nan 8.230 nan 0.000 0.473 308 L N 4.037 125.213 121.223 -0.079 0.000 2.202 308 L HA 0.217 4.557 4.340 0.000 0.000 0.205 308 L C 1.143 177.976 176.870 -0.061 0.000 1.083 308 L CA 0.546 55.322 54.840 -0.107 0.000 0.790 308 L CB -0.272 41.633 42.059 -0.257 0.000 0.942 308 L HN 0.659 nan 8.230 nan 0.000 0.452 309 K N -0.843 119.555 120.400 -0.004 0.000 2.454 309 K HA 0.474 4.794 4.320 0.000 0.000 0.279 309 K C -1.592 175.059 176.600 0.084 0.000 1.020 309 K CA -0.227 56.062 56.287 0.002 0.000 0.850 309 K CB 2.268 34.714 32.500 -0.090 0.000 1.529 309 K HN 0.016 nan 8.250 nan 0.000 0.390 310 S N -0.034 115.705 115.700 0.065 0.000 2.714 310 S HA 0.323 4.793 4.470 0.000 0.000 0.284 310 S C -1.827 172.769 174.600 -0.007 0.000 1.019 310 S CA -1.021 57.190 58.200 0.020 0.000 0.856 310 S CB 1.169 64.344 63.200 -0.042 0.000 1.075 310 S HN 0.737 nan 8.310 nan 0.000 0.455 311 E N 0.789 120.984 120.200 -0.010 0.000 2.388 311 E HA 0.445 4.795 4.350 0.000 0.000 0.281 311 E C -1.933 174.663 176.600 -0.007 0.000 1.046 311 E CA -0.920 55.472 56.400 -0.015 0.000 0.825 311 E CB 1.282 30.973 29.700 -0.015 0.000 1.243 311 E HN 0.716 nan 8.360 nan 0.000 0.438 312 Q N 1.485 121.288 119.800 0.004 0.000 2.312 312 Q HA 0.665 5.005 4.340 0.000 0.000 0.263 312 Q C -0.963 175.059 176.000 0.036 0.000 0.995 312 Q CA -0.745 55.069 55.803 0.019 0.000 0.853 312 Q CB 2.197 30.940 28.738 0.009 0.000 1.300 312 Q HN 0.448 nan 8.270 nan 0.000 0.448 313 L N 1.636 122.895 121.223 0.061 0.000 2.415 313 L HA 0.562 4.902 4.340 0.000 0.000 0.256 313 L C -1.293 175.641 176.870 0.106 0.000 1.010 313 L CA -0.608 54.275 54.840 0.070 0.000 0.826 313 L CB 2.013 44.103 42.059 0.051 0.000 1.405 313 L HN 0.408 nan 8.230 nan 0.000 0.410 314 L N 0.656 121.935 121.223 0.093 0.000 2.334 314 L HA 0.796 5.136 4.340 0.000 0.000 0.276 314 L C -0.320 176.622 176.870 0.121 0.000 1.014 314 L CA -0.404 54.501 54.840 0.108 0.000 0.815 314 L CB 1.992 44.093 42.059 0.070 0.000 1.268 314 L HN 0.583 nan 8.230 nan 0.000 0.428 315 T N 0.096 114.744 114.554 0.156 0.000 2.900 315 T HA 0.533 4.883 4.350 0.000 0.000 0.303 315 T C 0.536 175.324 174.700 0.145 0.000 1.142 315 T CA 0.201 62.379 62.100 0.129 0.000 1.007 315 T CB 1.911 70.834 68.868 0.091 0.000 1.156 315 T HN 0.649 nan 8.240 nan 0.000 0.490 316 A N 2.397 125.290 122.820 0.123 0.000 2.066 316 A HA 0.428 4.748 4.320 0.000 0.000 0.218 316 A C 1.159 178.805 177.584 0.103 0.000 1.157 316 A CA 0.923 53.033 52.037 0.122 0.000 0.670 316 A CB -0.284 18.781 19.000 0.109 0.000 0.804 316 A HN 0.862 nan 8.150 nan 0.000 0.453 317 S N -2.364 113.393 115.700 0.095 0.000 2.550 317 S HA 0.368 4.838 4.470 0.000 0.000 0.270 317 S C 0.149 174.804 174.600 0.092 0.000 1.145 317 S CA -0.323 57.929 58.200 0.086 0.000 0.852 317 S CB 1.602 64.835 63.200 0.056 0.000 1.119 317 S HN 0.329 nan 8.310 nan 0.000 0.465 318 E N 1.491 121.759 120.200 0.112 0.000 2.338 318 E HA -0.034 4.316 4.350 0.000 0.000 0.197 318 E C 1.613 178.227 176.600 0.024 0.000 1.007 318 E CA 0.741 57.216 56.400 0.126 0.000 0.849 318 E CB 0.076 29.869 29.700 0.155 0.000 0.774 318 E HN 0.559 nan 8.360 nan 0.000 0.506 319 R N 0.057 120.569 120.500 0.021 0.000 2.159 319 R HA -0.119 4.221 4.340 0.000 0.000 0.237 319 R C 1.586 177.864 176.300 -0.036 0.000 1.131 319 R CA 1.554 57.654 56.100 0.001 0.000 0.982 319 R CB -0.367 29.942 30.300 0.014 0.000 0.868 319 R HN 0.298 nan 8.270 nan 0.000 0.453 320 N N 0.572 119.234 118.700 -0.063 0.000 2.515 320 N HA -0.068 4.672 4.740 0.000 0.000 0.185 320 N C -0.106 175.279 175.510 -0.208 0.000 1.109 320 N CA -0.213 52.774 53.050 -0.105 0.000 0.903 320 N CB 0.113 38.543 38.487 -0.094 0.000 0.969 320 N HN 0.000 nan 8.380 nan 0.000 0.450 321 L N 1.970 123.033 121.223 -0.267 0.000 2.505 321 L HA 0.171 4.511 4.340 0.000 0.000 0.279 321 L C -0.678 176.015 176.870 -0.295 0.000 1.211 321 L CA 0.779 55.387 54.840 -0.387 0.000 1.059 321 L CB -0.909 40.927 42.059 -0.371 0.000 1.340 321 L HN -0.031 nan 8.230 nan 0.000 0.447 322 D N 2.676 122.890 120.400 -0.311 0.000 2.648 322 D HA 0.250 4.890 4.640 0.000 0.000 0.244 322 D C -0.814 175.324 176.300 -0.270 0.000 1.244 322 D CA -0.391 53.442 54.000 -0.278 0.000 0.772 322 D CB 1.035 41.803 40.800 -0.054 0.000 1.379 322 D HN 0.018 nan 8.370 nan 0.000 0.428 323 F N 1.112 121.069 119.950 0.012 0.000 2.496 323 F HA 0.324 4.851 4.527 0.000 0.000 0.344 323 F C 1.335 177.175 175.800 0.067 0.000 1.155 323 F CA -0.137 57.894 58.000 0.052 0.000 1.302 323 F CB 0.426 39.471 39.000 0.074 0.000 1.159 323 F HN 0.088 nan 8.300 nan 0.000 0.595 324 R N 1.721 122.397 120.500 0.293 0.000 2.575 324 R HA 0.337 4.677 4.340 0.000 0.000 0.293 324 R C -1.852 174.597 176.300 0.249 0.000 0.983 324 R CA -0.821 55.419 56.100 0.233 0.000 0.887 324 R CB 1.612 32.038 30.300 0.210 0.000 1.184 324 R HN 0.659 nan 8.270 nan 0.000 0.445 325 D N 4.560 125.075 120.400 0.192 0.000 2.280 325 D HA 0.108 4.748 4.640 0.000 0.000 0.243 325 D C 0.649 177.036 176.300 0.145 0.000 1.129 325 D CA -0.477 53.631 54.000 0.180 0.000 0.848 325 D CB 1.245 42.146 40.800 0.168 0.000 1.107 325 D HN 0.660 nan 8.370 nan 0.000 0.471 326 L N 3.799 125.067 121.223 0.074 0.000 2.693 326 L HA -0.028 4.312 4.340 0.000 0.000 0.242 326 L C 0.314 177.103 176.870 -0.135 0.000 1.157 326 L CA 0.288 55.083 54.840 -0.076 0.000 0.929 326 L CB -0.320 41.593 42.059 -0.244 0.000 1.103 326 L HN 0.571 nan 8.230 nan 0.000 0.430 327 Y N -2.200 118.100 120.300 0.000 0.000 2.589 327 Y HA 0.127 4.678 4.550 0.000 0.000 0.271 327 Y C 1.110 177.014 175.900 0.006 0.000 1.107 327 Y CA -0.568 57.529 58.100 -0.005 0.000 1.273 327 Y CB 0.573 39.031 38.460 -0.004 0.000 1.266 327 Y HN -0.007 nan 8.280 nan 0.000 0.504 328 D N 2.822 123.340 120.400 0.197 0.000 2.336 328 D HA 0.083 4.723 4.640 0.000 0.000 0.249 328 D C -1.964 174.388 176.300 0.086 0.000 1.213 328 D CA -1.930 52.140 54.000 0.118 0.000 0.870 328 D CB 1.406 42.268 40.800 0.104 0.000 1.076 328 D HN 0.091 nan 8.370 nan 0.000 0.483 329 P HA -0.008 nan 4.420 nan 0.000 0.244 329 P C 0.658 177.985 177.300 0.045 0.000 1.211 329 P CA 0.379 63.509 63.100 0.049 0.000 0.760 329 P CB 0.450 32.174 31.700 0.039 0.000 0.961 330 R N -0.333 120.197 120.500 0.050 0.000 2.175 330 R HA 0.065 4.405 4.340 0.000 0.000 0.202 330 R C 1.070 177.401 176.300 0.052 0.000 1.018 330 R CA 0.508 56.635 56.100 0.044 0.000 1.029 330 R CB -0.462 29.863 30.300 0.041 0.000 0.959 330 R HN 0.009 nan 8.270 nan 0.000 0.480 331 D N 0.915 121.356 120.400 0.068 0.000 2.396 331 D HA -0.034 4.606 4.640 0.000 0.000 0.255 331 D C 0.713 177.063 176.300 0.083 0.000 1.224 331 D CA 0.570 54.620 54.000 0.083 0.000 0.894 331 D CB 0.145 41.012 40.800 0.111 0.000 0.939 331 D HN 0.162 nan 8.370 nan 0.000 0.506 332 K N 0.317 120.755 120.400 0.064 0.000 2.031 332 K HA 0.046 4.366 4.320 0.000 0.000 0.205 332 K C 1.759 178.396 176.600 0.061 0.000 1.049 332 K CA 0.912 57.237 56.287 0.065 0.000 0.939 332 K CB 0.175 32.705 32.500 0.049 0.000 0.717 332 K HN 0.036 nan 8.250 nan 0.000 0.438 333 A N 1.015 123.860 122.820 0.042 0.000 2.278 333 A HA 0.059 4.379 4.320 0.000 0.000 0.212 333 A C 0.053 177.636 177.584 -0.002 0.000 1.213 333 A CA 0.222 52.275 52.037 0.027 0.000 0.840 333 A CB -0.042 18.972 19.000 0.023 0.000 0.866 333 A HN 0.022 nan 8.150 nan 0.000 0.489 334 K N -0.314 120.091 120.400 0.008 0.000 2.185 334 K HA 0.499 4.819 4.320 0.000 0.000 0.271 334 K C 0.810 177.359 176.600 -0.085 0.000 1.013 334 K CA -0.147 56.119 56.287 -0.035 0.000 0.943 334 K CB 0.986 33.495 32.500 0.016 0.000 0.998 334 K HN 0.230 nan 8.250 nan 0.000 0.468 335 L N 2.002 123.107 121.223 -0.197 0.000 2.145 335 L HA 0.127 4.467 4.340 0.000 0.000 0.201 335 L C 0.335 177.005 176.870 -0.333 0.000 1.075 335 L CA 0.325 54.995 54.840 -0.283 0.000 0.773 335 L CB -0.266 41.551 42.059 -0.403 0.000 0.936 335 L HN 0.385 nan 8.230 nan 0.000 0.451 336 L N 0.541 121.602 121.223 -0.269 0.000 2.385 336 L HA 0.155 4.495 4.340 0.000 0.000 0.281 336 L C 0.247 177.182 176.870 0.109 0.000 1.106 336 L CA -0.495 54.260 54.840 -0.143 0.000 0.856 336 L CB -0.355 41.511 42.059 -0.321 0.000 1.186 336 L HN -0.010 nan 8.230 nan 0.000 0.453 337 Y N 2.883 123.369 120.300 0.311 0.000 2.697 337 Y HA 0.009 4.559 4.550 0.000 0.000 0.471 337 Y C 1.586 177.644 175.900 0.264 0.000 1.418 337 Y CA -0.412 57.806 58.100 0.197 0.000 2.076 337 Y CB 0.039 38.514 38.460 0.025 0.000 1.805 337 Y HN 0.785 nan 8.280 nan 0.000 0.660 338 N N -3.592 115.336 118.700 0.381 0.000 1.939 338 N HA -0.087 4.653 4.740 0.000 0.000 0.256 338 N C 0.264 175.893 175.510 0.200 0.000 1.436 338 N CA 0.296 53.523 53.050 0.295 0.000 0.819 338 N CB -0.510 38.133 38.487 0.259 0.000 1.258 338 N HN 0.427 nan 8.380 nan 0.000 0.663 339 N N 1.002 119.788 118.700 0.143 0.000 2.571 339 N HA 0.166 4.906 4.740 0.000 0.000 0.195 339 N C 1.051 176.601 175.510 0.066 0.000 1.040 339 N CA 0.737 53.837 53.050 0.084 0.000 0.890 339 N CB 0.312 38.808 38.487 0.014 0.000 1.233 339 N HN 0.134 nan 8.380 nan 0.000 0.435 340 L N 0.507 121.729 121.223 -0.003 0.000 5.279 340 L HA -0.291 4.049 4.340 0.000 0.000 0.428 340 L C 0.606 177.478 176.870 0.003 0.000 0.974 340 L CA 1.626 56.481 54.840 0.026 0.000 1.338 340 L CB -1.499 40.585 42.059 0.042 0.000 1.740 340 L HN 0.188 nan 8.230 nan 0.000 0.657 341 D N -0.600 119.773 120.400 -0.045 0.000 2.158 341 D HA -0.114 4.526 4.640 0.000 0.000 0.197 341 D C 2.133 178.320 176.300 -0.189 0.000 0.995 341 D CA 1.537 55.496 54.000 -0.068 0.000 0.846 341 D CB -0.135 40.622 40.800 -0.071 0.000 0.941 341 D HN 0.661 nan 8.370 nan 0.000 0.456 342 A N -0.016 122.578 122.820 -0.377 0.000 1.958 342 A HA -0.208 4.112 4.320 0.000 0.000 0.221 342 A C 1.539 178.678 177.584 -0.741 0.000 1.178 342 A CA 1.265 52.905 52.037 -0.662 0.000 0.642 342 A CB -0.852 17.521 19.000 -1.045 0.000 0.816 342 A HN 0.278 nan 8.150 nan 0.000 0.453 343 F N -1.331 118.522 119.950 -0.162 0.000 2.660 343 F HA 0.430 4.957 4.527 0.000 0.000 0.302 343 F C 1.763 177.524 175.800 -0.064 0.000 1.103 343 F CA 0.401 58.335 58.000 -0.110 0.000 1.340 343 F CB 0.119 39.050 39.000 -0.116 0.000 1.048 343 F HN 0.361 nan 8.300 nan 0.000 0.551 344 G N 0.720 109.539 108.800 0.032 0.000 2.213 344 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 344 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 344 G C 0.288 175.231 174.900 0.071 0.000 0.991 344 G CA -0.142 44.983 45.100 0.042 0.000 0.629 344 G HN 0.288 nan 8.290 nan 0.000 0.517 345 I N 2.974 123.606 120.570 0.103 0.000 2.308 345 I HA 0.412 4.582 4.170 0.000 0.000 0.293 345 I C 0.493 176.722 176.117 0.187 0.000 1.078 345 I CA -0.364 61.029 61.300 0.157 0.000 1.292 345 I CB 0.619 38.690 38.000 0.119 0.000 1.423 345 I HN -0.047 nan 8.210 nan 0.000 0.493 346 M N 4.790 124.485 119.600 0.159 0.000 2.367 346 M HA 0.315 4.795 4.480 0.000 0.000 0.339 346 M C 0.235 176.567 176.300 0.052 0.000 1.177 346 M CA -0.194 55.164 55.300 0.096 0.000 1.068 346 M CB 0.765 33.388 32.600 0.039 0.000 1.602 346 M HN 0.494 nan 8.290 nan 0.000 0.457 347 D N -0.143 120.262 120.400 0.010 0.000 3.103 347 D HA -0.194 4.446 4.640 0.000 0.000 0.211 347 D C -1.227 174.965 176.300 -0.180 0.000 1.100 347 D CA 1.057 55.001 54.000 -0.093 0.000 0.961 347 D CB -1.883 38.819 40.800 -0.163 0.000 1.093 347 D HN 0.579 nan 8.370 nan 0.000 0.427 348 Y N 0.325 120.652 120.300 0.044 0.000 2.361 348 Y HA 0.585 5.135 4.550 0.000 0.000 0.332 348 Y C 1.025 176.969 175.900 0.072 0.000 1.101 348 Y CA -0.054 58.084 58.100 0.064 0.000 1.137 348 Y CB 1.802 40.308 38.460 0.076 0.000 1.207 348 Y HN -0.161 nan 8.280 nan 0.000 0.463 349 T N 1.521 116.228 114.554 0.254 0.000 2.956 349 T HA 0.413 4.764 4.350 0.000 0.000 0.312 349 T C -0.818 174.000 174.700 0.197 0.000 1.151 349 T CA -1.065 61.143 62.100 0.181 0.000 1.024 349 T CB 1.033 69.962 68.868 0.102 0.000 1.140 349 T HN 0.467 nan 8.240 nan 0.000 0.473 350 L N 2.167 123.498 121.223 0.180 0.000 2.653 350 L HA -0.021 4.319 4.340 0.000 0.000 0.288 350 L C 1.614 178.568 176.870 0.139 0.000 1.243 350 L CA 0.415 55.366 54.840 0.185 0.000 0.906 350 L CB 0.146 42.258 42.059 0.090 0.000 1.154 350 L HN 0.922 nan 8.230 nan 0.000 0.498 351 T N 1.250 115.915 114.554 0.185 0.000 3.014 351 T HA 0.040 4.390 4.350 0.000 0.000 0.263 351 T C 1.338 176.093 174.700 0.092 0.000 1.078 351 T CA 0.772 62.956 62.100 0.141 0.000 1.135 351 T CB 0.093 69.070 68.868 0.182 0.000 0.895 351 T HN 1.020 nan 8.240 nan 0.000 0.480 352 G N 1.221 110.094 108.800 0.122 0.000 2.131 352 G HA2 -0.192 3.769 3.960 0.000 0.000 0.223 352 G HA3 -0.192 3.769 3.960 0.000 0.000 0.223 352 G C -0.190 174.794 174.900 0.140 0.000 0.990 352 G CA -0.280 44.867 45.100 0.079 0.000 0.671 352 G HN 0.438 nan 8.290 nan 0.000 0.521 353 K N -0.107 120.403 120.400 0.184 0.000 2.426 353 K HA 0.718 5.039 4.320 0.000 0.000 0.254 353 K C -0.286 176.497 176.600 0.306 0.000 0.936 353 K CA -0.349 56.023 56.287 0.142 0.000 0.801 353 K CB 2.868 35.331 32.500 -0.062 0.000 1.139 353 K HN 0.969 nan 8.250 nan 0.000 0.424 354 V N -0.115 119.939 119.914 0.234 0.000 2.567 354 V HA 0.470 4.590 4.120 0.000 0.000 0.298 354 V C -0.871 175.306 176.094 0.140 0.000 1.047 354 V CA -0.653 61.774 62.300 0.212 0.000 0.880 354 V CB 1.689 33.561 31.823 0.081 0.000 1.009 354 V HN 0.801 nan 8.190 nan 0.000 0.429 355 E N 3.735 124.049 120.200 0.190 0.000 2.152 355 E HA 0.274 4.624 4.350 0.000 0.000 0.285 355 E C -1.090 175.483 176.600 -0.045 0.000 1.043 355 E CA -0.327 56.130 56.400 0.094 0.000 0.839 355 E CB 0.984 30.788 29.700 0.173 0.000 1.069 355 E HN 0.897 nan 8.360 nan 0.000 0.399 356 D N 4.384 124.695 120.400 -0.149 0.000 2.454 356 D HA -0.012 4.628 4.640 0.000 0.000 0.225 356 D C 1.040 177.084 176.300 -0.426 0.000 1.081 356 D CA -0.512 53.298 54.000 -0.317 0.000 0.864 356 D CB 0.435 40.953 40.800 -0.469 0.000 1.040 356 D HN 0.555 nan 8.370 nan 0.000 0.517 357 N N 4.315 122.893 118.700 -0.203 0.000 2.405 357 N HA -0.289 4.451 4.740 0.000 0.000 0.189 357 N C 0.342 175.830 175.510 -0.036 0.000 1.021 357 N CA 1.354 54.344 53.050 -0.100 0.000 0.891 357 N CB -0.280 38.168 38.487 -0.064 0.000 0.955 357 N HN 0.604 nan 8.380 nan 0.000 0.443 358 H N -1.415 117.652 119.070 -0.004 0.000 3.888 358 H HA -0.186 4.370 4.556 0.000 0.000 0.200 358 H C -0.590 174.719 175.328 -0.032 0.000 0.974 358 H CA 1.433 57.475 56.048 -0.010 0.000 1.220 358 H CB -2.086 27.675 29.762 -0.001 0.000 1.120 358 H HN 0.489 nan 8.280 nan 0.000 0.335 359 D N 1.447 121.873 120.400 0.044 0.000 2.412 359 D HA -0.000 4.640 4.640 0.000 0.000 0.257 359 D C 1.140 177.414 176.300 -0.043 0.000 1.217 359 D CA 0.422 54.421 54.000 -0.002 0.000 0.897 359 D CB 0.522 41.306 40.800 -0.027 0.000 1.132 359 D HN 0.301 nan 8.370 nan 0.000 0.493 360 D N 1.940 122.317 120.400 -0.038 0.000 2.183 360 D HA -0.156 4.484 4.640 0.000 0.000 0.203 360 D C 1.952 178.185 176.300 -0.113 0.000 0.969 360 D CA 1.839 55.793 54.000 -0.076 0.000 0.842 360 D CB 0.345 41.118 40.800 -0.046 0.000 0.957 360 D HN 0.564 nan 8.370 nan 0.000 0.484 361 T N -2.253 112.251 114.554 -0.084 0.000 2.777 361 T HA -0.142 4.209 4.350 0.000 0.000 0.266 361 T C 0.982 175.616 174.700 -0.111 0.000 1.040 361 T CA 0.615 62.663 62.100 -0.087 0.000 1.141 361 T CB -0.194 68.637 68.868 -0.061 0.000 0.868 361 T HN -0.053 nan 8.240 nan 0.000 0.444 362 N N 1.300 119.936 118.700 -0.107 0.000 2.626 362 N HA 0.266 5.006 4.740 0.000 0.000 0.242 362 N C -1.264 174.160 175.510 -0.143 0.000 1.005 362 N CA -0.587 52.395 53.050 -0.114 0.000 0.905 362 N CB 0.716 39.157 38.487 -0.077 0.000 1.128 362 N HN -0.010 nan 8.380 nan 0.000 0.512 363 R N 3.949 124.313 120.500 -0.227 0.000 2.565 363 R HA 0.368 4.708 4.340 0.000 0.000 0.286 363 R C -0.433 175.789 176.300 -0.130 0.000 1.256 363 R CA -0.425 55.514 56.100 -0.268 0.000 1.238 363 R CB -0.614 29.268 30.300 -0.696 0.000 1.153 363 R HN 0.606 nan 8.270 nan 0.000 0.553 364 I N 4.121 124.641 120.570 -0.085 0.000 2.353 364 I HA 0.333 4.503 4.170 0.000 0.000 0.293 364 I C 0.266 176.343 176.117 -0.068 0.000 0.992 364 I CA -0.433 60.828 61.300 -0.065 0.000 1.268 364 I CB 1.279 39.233 38.000 -0.077 0.000 1.387 364 I HN 0.109 nan 8.210 nan 0.000 0.478 365 I N 4.631 125.149 120.570 -0.086 0.000 2.498 365 I HA 0.328 4.498 4.170 0.000 0.000 0.290 365 I C -0.299 175.681 176.117 -0.227 0.000 1.032 365 I CA -0.438 60.781 61.300 -0.135 0.000 1.073 365 I CB 1.815 39.735 38.000 -0.133 0.000 1.251 365 I HN 0.442 nan 8.210 nan 0.000 0.426 366 T N 5.237 119.659 114.554 -0.219 0.000 2.772 366 T HA 0.455 4.805 4.350 0.000 0.000 0.288 366 T C -0.008 174.491 174.700 -0.336 0.000 0.994 366 T CA -0.412 61.485 62.100 -0.337 0.000 0.951 366 T CB 1.573 70.227 68.868 -0.358 0.000 0.933 366 T HN 0.256 nan 8.240 nan 0.000 0.447 367 V N 5.061 124.727 119.914 -0.413 0.000 2.318 367 V HA 0.296 4.416 4.120 0.000 0.000 0.271 367 V C -0.642 175.373 176.094 -0.132 0.000 1.030 367 V CA -0.969 61.208 62.300 -0.204 0.000 0.844 367 V CB -0.341 31.306 31.823 -0.293 0.000 1.015 367 V HN 0.767 nan 8.190 nan 0.000 0.460 368 Y N 4.815 125.150 120.300 0.058 0.000 2.377 368 Y HA 0.519 5.070 4.550 0.000 0.000 0.330 368 Y C 0.348 176.338 175.900 0.151 0.000 1.108 368 Y CA -0.024 58.129 58.100 0.088 0.000 1.308 368 Y CB 0.993 39.499 38.460 0.075 0.000 1.216 368 Y HN 0.557 nan 8.280 nan 0.000 0.518 369 M N 1.705 121.479 119.600 0.289 0.000 2.591 369 M HA 0.762 5.242 4.480 0.000 0.000 0.306 369 M C -0.295 176.252 176.300 0.412 0.000 1.190 369 M CA -0.263 55.230 55.300 0.323 0.000 0.889 369 M CB 2.434 35.182 32.600 0.245 0.000 1.728 369 M HN 0.737 nan 8.290 nan 0.000 0.458 370 G N 1.660 110.709 108.800 0.416 0.000 2.660 370 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 370 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 370 G C -1.848 173.096 174.900 0.073 0.000 1.369 370 G CA -0.740 44.531 45.100 0.286 0.000 0.912 370 G HN 0.624 nan 8.290 nan 0.000 0.479 371 K N 0.060 120.369 120.400 -0.152 0.000 2.154 371 K HA 0.382 4.702 4.320 0.000 0.000 0.264 371 K C 1.268 177.795 176.600 -0.122 0.000 1.008 371 K CA -0.527 55.576 56.287 -0.308 0.000 0.937 371 K CB 0.890 33.170 32.500 -0.367 0.000 1.002 371 K HN 0.705 nan 8.250 nan 0.000 0.469 372 R N 0.000 120.434 120.500 -0.109 0.000 2.786 372 R HA 0.000 4.340 4.340 0.000 0.000 0.208 372 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 372 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535