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 3id5_1_B DATA FIRST_RESID 5 DATA SEQUENCE ITVKQTNMEN IYECEFNDGS FRLCTRNLVP NFNVYGERLI KYEGVEYREW DATA SEQUENCE NAFRSKLAGA ILKGLKTNPI RKGTKVLYLG AASGTTISHV SDIIELNGKA DATA SEQUENCE YGVEFSPRVV RELLLVAQRR PNIFPLLADA RFPQSYKSVV ENVDVLYVDI DATA SEQUENCE AQPDQTDIAI YNAKFFLKVN GDMLLVIKAX XXXVTKDPKE IYKTEVEKLE DATA SEQUENCE NSNFETIQII NLDPYDKDHA IVLSKYK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.928 176.117 -0.315 0.000 1.063 5 I CA 0.000 61.147 61.300 -0.255 0.000 1.566 5 I CB 0.000 37.904 38.000 -0.160 0.000 1.214 6 T N 3.970 118.166 114.554 -0.597 0.000 3.012 6 T HA 0.572 4.922 4.350 -0.000 0.000 0.330 6 T C -0.952 173.163 174.700 -0.976 0.000 1.321 6 T CA -0.569 60.993 62.100 -0.898 0.000 1.067 6 T CB 2.915 71.523 68.868 -0.433 0.000 1.235 6 T HN 0.283 nan 8.240 nan 0.000 0.479 7 V N 2.687 121.825 119.914 -1.293 0.000 2.444 7 V HA 0.682 4.802 4.120 -0.000 0.000 0.294 7 V C -0.315 175.557 176.094 -0.371 0.000 1.022 7 V CA -0.720 61.111 62.300 -0.781 0.000 0.850 7 V CB 1.659 32.891 31.823 -0.985 0.000 0.992 7 V HN 0.755 nan 8.190 nan 0.000 0.426 8 K N 3.414 123.726 120.400 -0.147 0.000 2.345 8 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 8 K C -0.437 176.272 176.600 0.182 0.000 0.934 8 K CA -0.614 55.694 56.287 0.035 0.000 0.801 8 K CB 1.801 34.334 32.500 0.056 0.000 1.137 8 K HN 0.648 nan 8.250 nan 0.000 0.424 9 Q N 2.058 122.001 119.800 0.238 0.000 2.311 9 Q HA 0.154 4.493 4.340 -0.000 0.000 0.272 9 Q C -0.501 175.546 176.000 0.079 0.000 1.012 9 Q CA 0.227 56.174 55.803 0.240 0.000 0.891 9 Q CB 0.699 29.565 28.738 0.214 0.000 1.201 9 Q HN 0.755 nan 8.270 nan 0.000 0.391 10 T N 0.902 115.455 114.554 -0.001 0.000 2.893 10 T HA 0.346 4.696 4.350 -0.000 0.000 0.279 10 T C 0.891 175.568 174.700 -0.039 0.000 0.991 10 T CA -0.444 61.642 62.100 -0.023 0.000 0.950 10 T CB 0.566 69.414 68.868 -0.034 0.000 1.223 10 T HN 0.631 nan 8.240 nan 0.000 0.585 11 N N 0.286 118.965 118.700 -0.035 0.000 2.061 11 N HA -0.064 4.676 4.740 -0.000 0.000 0.193 11 N C 0.642 176.134 175.510 -0.031 0.000 1.030 11 N CA 1.283 54.316 53.050 -0.028 0.000 0.856 11 N CB -0.888 37.583 38.487 -0.027 0.000 1.023 11 N HN 0.607 nan 8.380 nan 0.000 0.424 12 M N 1.126 120.702 119.600 -0.039 0.000 2.235 12 M HA 0.090 4.570 4.480 -0.000 0.000 0.351 12 M C 0.572 176.832 176.300 -0.067 0.000 1.178 12 M CA -0.043 55.238 55.300 -0.032 0.000 1.143 12 M CB 1.261 33.855 32.600 -0.011 0.000 1.530 12 M HN 0.029 nan 8.290 nan 0.000 0.461 13 E N 2.344 122.517 120.200 -0.046 0.000 2.413 13 E HA -0.076 4.274 4.350 -0.000 0.000 0.263 13 E C 0.094 176.630 176.600 -0.107 0.000 1.015 13 E CA 0.136 56.497 56.400 -0.065 0.000 0.916 13 E CB 0.356 30.046 29.700 -0.018 0.000 0.947 13 E HN 0.688 nan 8.360 nan 0.000 0.440 14 N N 1.557 120.146 118.700 -0.185 0.000 2.732 14 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 14 N C -0.938 174.380 175.510 -0.319 0.000 1.097 14 N CA 1.182 54.110 53.050 -0.204 0.000 0.812 14 N CB -0.835 37.641 38.487 -0.017 0.000 1.148 14 N HN 0.433 nan 8.380 nan 0.000 0.572 15 I N 0.743 121.051 120.570 -0.436 0.000 2.433 15 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 15 I C -0.260 175.610 176.117 -0.412 0.000 1.001 15 I CA -0.684 60.478 61.300 -0.230 0.000 1.119 15 I CB 1.105 39.114 38.000 0.014 0.000 1.289 15 I HN -0.131 nan 8.210 nan 0.000 0.438 16 Y N 3.122 123.493 120.300 0.119 0.000 2.630 16 Y HA 0.572 5.122 4.550 -0.000 0.000 0.337 16 Y C -0.125 175.798 175.900 0.037 0.000 1.051 16 Y CA -0.933 57.190 58.100 0.039 0.000 1.121 16 Y CB 1.342 39.771 38.460 -0.051 0.000 1.299 16 Y HN 0.415 nan 8.280 nan 0.000 0.498 17 E N -0.019 120.296 120.200 0.192 0.000 2.227 17 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 17 E C -1.639 174.999 176.600 0.062 0.000 0.907 17 E CA -0.739 55.783 56.400 0.204 0.000 0.786 17 E CB 1.649 31.533 29.700 0.306 0.000 1.191 17 E HN 0.539 nan 8.360 nan 0.000 0.411 18 C N 2.783 122.069 119.300 -0.022 0.000 2.291 18 C HA 0.250 4.710 4.460 -0.000 0.000 0.322 18 C C 0.115 174.629 174.990 -0.794 0.000 1.205 18 C CA -0.640 58.128 59.018 -0.417 0.000 1.495 18 C CB 0.038 27.519 27.740 -0.432 0.000 2.127 18 C HN 0.700 nan 8.230 nan 0.000 0.452 19 E N 2.168 121.825 120.200 -0.905 0.000 2.360 19 E HA 0.357 4.707 4.350 -0.000 0.000 0.269 19 E C -1.013 175.132 176.600 -0.759 0.000 1.022 19 E CA 0.145 55.937 56.400 -1.014 0.000 0.887 19 E CB 0.630 29.979 29.700 -0.585 0.000 0.990 19 E HN 0.562 nan 8.360 nan 0.000 0.426 20 F N 1.846 121.547 119.950 -0.415 0.000 2.594 20 F HA 0.175 4.701 4.527 -0.000 0.000 0.335 20 F C 1.745 177.455 175.800 -0.149 0.000 1.058 20 F CA -0.770 57.095 58.000 -0.225 0.000 0.981 20 F CB 1.083 39.978 39.000 -0.174 0.000 1.289 20 F HN 0.521 nan 8.300 nan 0.000 0.490 21 N N 0.417 119.216 118.700 0.164 0.000 2.309 21 N HA -0.179 4.561 4.740 -0.000 0.000 0.182 21 N C 0.502 176.048 175.510 0.059 0.000 1.018 21 N CA 1.701 54.797 53.050 0.078 0.000 0.876 21 N CB -0.644 37.887 38.487 0.073 0.000 0.972 21 N HN 0.725 nan 8.380 nan 0.000 0.434 22 D N -1.809 118.632 120.400 0.068 0.000 2.339 22 D HA 0.227 4.867 4.640 -0.000 0.000 0.217 22 D C 1.270 177.591 176.300 0.035 0.000 1.050 22 D CA 0.483 54.497 54.000 0.025 0.000 0.856 22 D CB 0.104 40.890 40.800 -0.024 0.000 0.922 22 D HN 0.331 nan 8.370 nan 0.000 0.518 23 G N 0.262 109.095 108.800 0.055 0.000 2.234 23 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.235 23 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.235 23 G C 0.527 175.476 174.900 0.081 0.000 0.997 23 G CA 0.209 45.343 45.100 0.057 0.000 0.623 23 G HN 0.847 nan 8.290 nan 0.000 0.514 24 S N 0.027 115.776 115.700 0.082 0.000 2.572 24 S HA 0.640 5.110 4.470 -0.000 0.000 0.279 24 S C -0.290 174.402 174.600 0.154 0.000 1.341 24 S CA -0.235 58.041 58.200 0.127 0.000 1.043 24 S CB 1.145 64.361 63.200 0.027 0.000 0.887 24 S HN 0.490 nan 8.310 nan 0.000 0.516 25 F N 1.347 121.398 119.950 0.168 0.000 2.426 25 F HA 0.559 5.086 4.527 -0.000 0.000 0.348 25 F C 0.636 176.534 175.800 0.163 0.000 1.124 25 F CA -0.661 57.436 58.000 0.160 0.000 1.008 25 F CB 1.863 40.909 39.000 0.075 0.000 1.139 25 F HN 0.539 nan 8.300 nan 0.000 0.452 26 R N 3.368 124.070 120.500 0.338 0.000 2.599 26 R HA 0.575 4.915 4.340 -0.000 0.000 0.295 26 R C -0.961 175.469 176.300 0.216 0.000 0.963 26 R CA -0.664 55.595 56.100 0.266 0.000 0.883 26 R CB 1.339 31.826 30.300 0.312 0.000 1.171 26 R HN 0.644 nan 8.270 nan 0.000 0.450 27 L N 1.909 123.210 121.223 0.130 0.000 2.499 27 L HA 0.113 4.453 4.340 -0.000 0.000 0.281 27 L C -0.154 176.871 176.870 0.258 0.000 1.234 27 L CA 0.239 55.153 54.840 0.122 0.000 0.839 27 L CB 0.664 42.670 42.059 -0.089 0.000 1.104 27 L HN 0.609 nan 8.230 nan 0.000 0.500 28 C N 1.516 121.002 119.300 0.310 0.000 2.609 28 C HA 0.732 5.192 4.460 -0.000 0.000 0.313 28 C C -0.045 175.225 174.990 0.465 0.000 1.175 28 C CA -0.353 58.874 59.018 0.348 0.000 1.434 28 C CB 1.311 29.173 27.740 0.203 0.000 2.005 28 C HN 0.887 nan 8.230 nan 0.000 0.471 29 T N 1.986 116.815 114.554 0.458 0.000 2.893 29 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 29 T C -0.494 174.465 174.700 0.431 0.000 1.028 29 T CA -0.684 61.661 62.100 0.407 0.000 0.995 29 T CB 1.239 70.235 68.868 0.213 0.000 1.051 29 T HN 0.877 nan 8.240 nan 0.000 0.470 30 R N 2.516 123.265 120.500 0.414 0.000 2.343 30 R HA 0.080 4.420 4.340 -0.000 0.000 0.326 30 R C 0.109 176.422 176.300 0.022 0.000 1.055 30 R CA -0.139 56.074 56.100 0.189 0.000 0.961 30 R CB -0.229 30.211 30.300 0.234 0.000 0.978 30 R HN 0.807 nan 8.270 nan 0.000 0.443 31 N N 4.489 123.154 118.700 -0.059 0.000 2.418 31 N HA -0.116 4.624 4.740 -0.000 0.000 0.277 31 N C 1.044 176.502 175.510 -0.087 0.000 1.317 31 N CA -0.371 52.636 53.050 -0.072 0.000 0.922 31 N CB 0.556 39.002 38.487 -0.068 0.000 1.194 31 N HN 0.559 nan 8.380 nan 0.000 0.485 32 L N 5.095 126.268 121.223 -0.084 0.000 2.156 32 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 32 L C -0.016 176.804 176.870 -0.084 0.000 1.095 32 L CA 1.178 55.968 54.840 -0.083 0.000 0.770 32 L CB 0.335 42.337 42.059 -0.094 0.000 0.914 32 L HN 0.327 nan 8.230 nan 0.000 0.439 33 V N 1.445 121.308 119.914 -0.086 0.000 2.350 33 V HA 0.391 4.511 4.120 -0.000 0.000 0.285 33 V C -2.148 173.932 176.094 -0.022 0.000 1.014 33 V CA -1.512 60.745 62.300 -0.072 0.000 0.831 33 V CB 1.019 32.772 31.823 -0.115 0.000 1.000 33 V HN 0.086 nan 8.190 nan 0.000 0.433 34 P HA 0.483 nan 4.420 nan 0.000 0.279 34 P C 0.245 177.608 177.300 0.105 0.000 1.282 34 P CA -0.189 62.924 63.100 0.022 0.000 0.788 34 P CB 0.570 32.266 31.700 -0.007 0.000 1.139 35 N N -3.565 115.182 118.700 0.078 0.000 2.811 35 N HA -0.224 4.515 4.740 -0.000 0.000 0.211 35 N C 0.180 175.703 175.510 0.022 0.000 0.990 35 N CA 1.756 54.847 53.050 0.068 0.000 1.362 35 N CB -1.935 36.626 38.487 0.122 0.000 0.940 35 N HN 0.261 nan 8.380 nan 0.000 0.572 36 F N -0.155 119.776 119.950 -0.032 0.000 2.537 36 F HA 0.363 4.890 4.527 -0.000 0.000 0.232 36 F C 2.155 177.941 175.800 -0.024 0.000 1.007 36 F CA 0.509 58.492 58.000 -0.028 0.000 1.042 36 F CB -0.454 38.522 39.000 -0.041 0.000 2.119 36 F HN 0.105 nan 8.300 nan 0.000 0.625 37 N N -0.727 118.112 118.700 0.233 0.000 1.964 37 N HA -0.353 4.387 4.740 -0.000 0.000 0.221 37 N C 0.847 176.403 175.510 0.075 0.000 0.848 37 N CA 1.700 54.810 53.050 0.100 0.000 3.585 37 N CB -0.702 37.809 38.487 0.040 0.000 0.745 37 N HN 0.373 nan 8.380 nan 0.000 0.357 38 V N -1.583 118.356 119.914 0.041 0.000 0.686 38 V HA -0.378 3.741 4.120 -0.000 0.000 0.092 38 V C 0.571 176.722 176.094 0.095 0.000 0.856 38 V CA 2.313 64.632 62.300 0.031 0.000 3.113 38 V CB -1.350 30.476 31.823 0.004 0.000 0.236 38 V HN 0.602 nan 8.190 nan 0.000 0.173 39 Y N 2.185 122.479 120.300 -0.010 0.000 2.353 39 Y HA 0.606 5.155 4.550 -0.000 0.000 0.340 39 Y C 0.533 176.441 175.900 0.012 0.000 0.972 39 Y CA 1.100 59.199 58.100 -0.002 0.000 1.157 39 Y CB 0.988 39.443 38.460 -0.008 0.000 1.157 39 Y HN 1.204 nan 8.280 nan 0.000 0.495 40 G N 4.643 113.195 108.800 -0.413 0.000 1.745 40 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.063 40 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.063 40 G C -0.669 174.138 174.900 -0.154 0.000 1.838 40 G CA -0.587 44.297 45.100 -0.360 0.000 1.210 40 G HN 0.517 nan 8.290 nan 0.000 0.375 41 E N 1.012 121.179 120.200 -0.055 0.000 2.392 41 E HA 0.584 4.934 4.350 -0.000 0.000 0.259 41 E C 0.461 177.080 176.600 0.031 0.000 1.108 41 E CA -0.230 56.182 56.400 0.019 0.000 0.916 41 E CB 0.875 30.615 29.700 0.066 0.000 0.989 41 E HN 0.474 nan 8.360 nan 0.000 0.432 42 R N 1.962 122.503 120.500 0.068 0.000 2.308 42 R HA 0.302 4.642 4.340 -0.000 0.000 0.305 42 R C -0.888 175.476 176.300 0.106 0.000 1.053 42 R CA -0.353 55.796 56.100 0.081 0.000 0.957 42 R CB 0.356 30.714 30.300 0.096 0.000 1.022 42 R HN 0.439 nan 8.270 nan 0.000 0.461 43 L N 6.757 128.032 121.223 0.088 0.000 2.289 43 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 43 L C -0.278 176.652 176.870 0.101 0.000 1.049 43 L CA -0.717 54.175 54.840 0.088 0.000 0.804 43 L CB 1.316 43.410 42.059 0.057 0.000 1.195 43 L HN 0.610 nan 8.230 nan 0.000 0.428 44 I N -0.136 120.505 120.570 0.119 0.000 2.686 44 I HA 0.555 4.724 4.170 -0.000 0.000 0.295 44 I C -1.061 175.146 176.117 0.151 0.000 1.114 44 I CA -0.908 60.466 61.300 0.123 0.000 1.038 44 I CB 2.152 40.217 38.000 0.109 0.000 1.238 44 I HN 0.447 nan 8.210 nan 0.000 0.420 45 K N 3.717 124.197 120.400 0.134 0.000 2.207 45 K HA 0.552 4.872 4.320 -0.000 0.000 0.255 45 K C -1.981 174.756 176.600 0.229 0.000 0.941 45 K CA -0.956 55.421 56.287 0.150 0.000 0.825 45 K CB 2.473 35.015 32.500 0.070 0.000 1.119 45 K HN 0.680 nan 8.250 nan 0.000 0.430 46 Y N 1.493 121.858 120.300 0.109 0.000 2.298 46 Y HA 0.070 4.620 4.550 -0.000 0.000 0.322 46 Y C -1.001 174.943 175.900 0.073 0.000 1.138 46 Y CA -0.438 57.700 58.100 0.065 0.000 1.127 46 Y CB 0.926 39.391 38.460 0.008 0.000 1.178 46 Y HN 0.854 nan 8.280 nan 0.000 0.428 47 E N 4.469 124.449 120.200 -0.367 0.000 2.252 47 E HA -0.266 4.084 4.350 -0.000 0.000 0.218 47 E C 1.109 177.641 176.600 -0.115 0.000 1.253 47 E CA 1.178 57.401 56.400 -0.295 0.000 0.705 47 E CB -1.156 28.295 29.700 -0.415 0.000 1.172 47 E HN 1.297 nan 8.360 nan 0.000 0.369 48 G N -1.813 106.942 108.800 -0.075 0.000 2.454 48 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.225 48 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.225 48 G C 0.477 175.338 174.900 -0.065 0.000 1.138 48 G CA -0.010 45.056 45.100 -0.058 0.000 0.667 48 G HN 0.512 nan 8.290 nan 0.000 0.512 49 V N 1.664 121.531 119.914 -0.078 0.000 2.649 49 V HA 0.549 4.669 4.120 -0.000 0.000 0.292 49 V C 0.538 176.449 176.094 -0.306 0.000 1.055 49 V CA -0.099 62.063 62.300 -0.230 0.000 1.023 49 V CB 1.699 33.311 31.823 -0.352 0.000 0.992 49 V HN 0.491 nan 8.190 nan 0.000 0.480 50 E N 2.153 122.130 120.200 -0.372 0.000 2.216 50 E HA 0.499 4.849 4.350 -0.000 0.000 0.279 50 E C -1.729 174.616 176.600 -0.426 0.000 0.997 50 E CA -0.479 55.771 56.400 -0.250 0.000 0.817 50 E CB 1.081 30.711 29.700 -0.117 0.000 1.096 50 E HN 0.637 nan 8.360 nan 0.000 0.393 51 Y N 1.657 121.962 120.300 0.007 0.000 2.536 51 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 51 Y C 0.050 175.985 175.900 0.059 0.000 1.000 51 Y CA -1.047 57.067 58.100 0.023 0.000 1.051 51 Y CB 1.849 40.305 38.460 -0.008 0.000 1.259 51 Y HN 0.304 nan 8.280 nan 0.000 0.468 52 R N 1.233 121.892 120.500 0.265 0.000 2.494 52 R HA 0.234 4.574 4.340 -0.000 0.000 0.305 52 R C -0.848 175.639 176.300 0.313 0.000 0.959 52 R CA -0.979 55.255 56.100 0.223 0.000 0.864 52 R CB 2.052 32.428 30.300 0.127 0.000 1.159 52 R HN 0.697 nan 8.270 nan 0.000 0.446 53 E N 2.656 123.028 120.200 0.287 0.000 2.366 53 E HA -0.061 4.289 4.350 -0.000 0.000 0.266 53 E C -1.012 175.817 176.600 0.383 0.000 1.015 53 E CA -0.082 56.501 56.400 0.306 0.000 0.906 53 E CB 0.623 30.475 29.700 0.254 0.000 0.979 53 E HN 0.365 nan 8.360 nan 0.000 0.443 54 W N 6.474 127.800 121.300 0.044 0.000 2.322 54 W HA 0.266 4.926 4.660 -0.000 0.000 0.321 54 W C -0.720 175.738 176.519 -0.102 0.000 0.991 54 W CA -1.556 55.637 57.345 -0.254 0.000 1.448 54 W CB -0.024 29.124 29.460 -0.519 0.000 1.239 54 W HN 0.452 nan 8.180 nan 0.000 0.399 55 N N 3.181 122.021 118.700 0.233 0.000 2.475 55 N HA 0.261 5.001 4.740 -0.000 0.000 0.267 55 N C 0.857 176.366 175.510 -0.002 0.000 1.169 55 N CA 0.727 53.864 53.050 0.145 0.000 0.947 55 N CB 1.654 40.261 38.487 0.201 0.000 1.061 55 N HN 0.397 nan 8.380 nan 0.000 0.466 56 A N 3.260 126.049 122.820 -0.052 0.000 2.208 56 A HA 0.113 4.432 4.320 -0.000 0.000 0.209 56 A C 1.047 178.490 177.584 -0.235 0.000 1.161 56 A CA 0.452 52.289 52.037 -0.333 0.000 0.782 56 A CB -0.487 18.170 19.000 -0.571 0.000 0.816 56 A HN 0.714 nan 8.150 nan 0.000 0.477 57 F N -0.822 119.165 119.950 0.062 0.000 2.582 57 F HA 0.188 4.715 4.527 -0.000 0.000 0.290 57 F C 2.436 178.291 175.800 0.091 0.000 1.115 57 F CA 0.576 58.653 58.000 0.127 0.000 1.445 57 F CB 0.080 39.154 39.000 0.123 0.000 1.126 57 F HN 0.053 nan 8.300 nan 0.000 0.574 58 R N -0.744 119.903 120.500 0.245 0.000 2.080 58 R HA 0.067 4.406 4.340 -0.000 0.000 0.222 58 R C 0.885 177.281 176.300 0.160 0.000 1.107 58 R CA 0.588 56.800 56.100 0.187 0.000 0.980 58 R CB -0.209 30.201 30.300 0.183 0.000 0.879 58 R HN 0.002 nan 8.270 nan 0.000 0.439 59 S N 0.521 116.308 115.700 0.145 0.000 2.475 59 S HA 0.147 4.617 4.470 -0.000 0.000 0.281 59 S C 0.510 175.136 174.600 0.043 0.000 1.198 59 S CA -0.473 57.825 58.200 0.163 0.000 1.063 59 S CB 1.271 64.674 63.200 0.340 0.000 0.972 59 S HN 0.005 nan 8.310 nan 0.000 0.486 60 K N 3.809 124.271 120.400 0.104 0.000 2.097 60 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 60 K C 1.768 178.392 176.600 0.039 0.000 1.050 60 K CA 1.051 57.377 56.287 0.065 0.000 0.938 60 K CB -0.245 32.317 32.500 0.104 0.000 0.718 60 K HN 0.632 nan 8.250 nan 0.000 0.442 61 L N 0.107 121.420 121.223 0.150 0.000 2.017 61 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 61 L C 2.196 178.944 176.870 -0.203 0.000 1.073 61 L CA 1.503 56.423 54.840 0.132 0.000 0.745 61 L CB -0.386 41.889 42.059 0.360 0.000 0.894 61 L HN 0.250 nan 8.230 nan 0.000 0.432 62 A N -0.356 122.168 122.820 -0.493 0.000 1.972 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 62 A C 2.260 179.405 177.584 -0.733 0.000 1.169 62 A CA 1.579 53.003 52.037 -1.023 0.000 0.635 62 A CB -1.302 16.786 19.000 -1.519 0.000 0.810 62 A HN 0.551 nan 8.150 nan 0.000 0.446 63 G N -0.342 108.117 108.800 -0.568 0.000 2.446 63 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 63 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 63 G C 1.773 176.380 174.900 -0.489 0.000 1.168 63 G CA 1.502 46.204 45.100 -0.664 0.000 0.771 63 G HN 0.826 nan 8.290 nan 0.000 0.551 64 A N 0.618 123.273 122.820 -0.275 0.000 1.940 64 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 64 A C 2.412 179.878 177.584 -0.197 0.000 1.176 64 A CA 1.399 53.334 52.037 -0.171 0.000 0.631 64 A CB -0.337 18.615 19.000 -0.080 0.000 0.814 64 A HN 0.417 nan 8.150 nan 0.000 0.446 65 I N -0.431 119.977 120.570 -0.271 0.000 2.202 65 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 65 I C 2.269 178.233 176.117 -0.255 0.000 1.091 65 I CA 1.044 62.197 61.300 -0.244 0.000 1.368 65 I CB -0.355 37.464 38.000 -0.302 0.000 1.058 65 I HN 0.253 nan 8.210 nan 0.000 0.410 66 L N 0.450 121.445 121.223 -0.380 0.000 2.201 66 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 66 L C 2.246 178.998 176.870 -0.197 0.000 1.105 66 L CA 1.057 55.694 54.840 -0.338 0.000 0.775 66 L CB -0.454 41.256 42.059 -0.580 0.000 0.913 66 L HN 0.168 nan 8.230 nan 0.000 0.440 67 K N 0.544 120.824 120.400 -0.200 0.000 2.525 67 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 67 K C 0.745 177.312 176.600 -0.055 0.000 1.029 67 K CA 0.637 56.889 56.287 -0.059 0.000 1.029 67 K CB -0.073 32.399 32.500 -0.047 0.000 0.814 67 K HN 0.282 nan 8.250 nan 0.000 0.503 68 G N 1.051 109.802 108.800 -0.081 0.000 2.467 68 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 68 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 68 G C -0.733 174.137 174.900 -0.051 0.000 1.127 68 G CA -0.079 44.985 45.100 -0.061 0.000 0.924 68 G HN 0.216 nan 8.290 nan 0.000 0.499 69 L N 0.313 121.499 121.223 -0.061 0.000 2.433 69 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 69 L C 1.533 178.387 176.870 -0.028 0.000 1.128 69 L CA 0.297 55.114 54.840 -0.040 0.000 0.875 69 L CB 0.303 42.338 42.059 -0.039 0.000 1.171 69 L HN 0.274 nan 8.230 nan 0.000 0.463 70 K N 1.995 122.385 120.400 -0.017 0.000 2.025 70 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 70 K C 0.064 176.662 176.600 -0.003 0.000 1.049 70 K CA 1.657 57.938 56.287 -0.011 0.000 0.933 70 K CB 0.022 32.518 32.500 -0.006 0.000 0.714 70 K HN 0.836 nan 8.250 nan 0.000 0.438 71 T N -0.551 114.007 114.554 0.007 0.000 2.840 71 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 71 T C -0.913 173.805 174.700 0.029 0.000 0.991 71 T CA -1.094 61.016 62.100 0.017 0.000 0.964 71 T CB 1.484 70.365 68.868 0.023 0.000 0.954 71 T HN -0.093 nan 8.240 nan 0.000 0.438 72 N N 4.147 122.867 118.700 0.033 0.000 2.426 72 N HA 0.397 5.137 4.740 -0.000 0.000 0.257 72 N C -1.148 174.400 175.510 0.064 0.000 1.002 72 N CA -2.374 50.709 53.050 0.055 0.000 0.942 72 N CB 1.418 39.940 38.487 0.058 0.000 1.112 72 N HN 0.341 nan 8.380 nan 0.000 0.499 73 P HA 0.012 nan 4.420 nan 0.000 0.225 73 P C 0.022 177.376 177.300 0.089 0.000 1.156 73 P CA 0.717 63.867 63.100 0.084 0.000 0.787 73 P CB 0.379 32.138 31.700 0.098 0.000 0.802 74 I N 2.039 122.671 120.570 0.104 0.000 2.421 74 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 74 I C 1.341 177.503 176.117 0.075 0.000 1.089 74 I CA -0.220 61.140 61.300 0.100 0.000 1.354 74 I CB 0.055 38.131 38.000 0.127 0.000 1.413 74 I HN 0.040 nan 8.210 nan 0.000 0.513 75 R N 4.932 125.466 120.500 0.058 0.000 3.270 75 R HA 0.498 4.838 4.340 -0.000 0.000 0.252 75 R C -0.719 175.600 176.300 0.032 0.000 1.331 75 R CA -1.174 54.950 56.100 0.039 0.000 1.028 75 R CB 0.641 30.961 30.300 0.035 0.000 1.450 75 R HN 0.196 nan 8.270 nan 0.000 0.471 76 K N 0.256 120.671 120.400 0.026 0.000 2.416 76 K HA 0.181 4.501 4.320 -0.000 0.000 0.283 76 K C 0.180 176.796 176.600 0.027 0.000 1.037 76 K CA 1.281 57.582 56.287 0.024 0.000 0.995 76 K CB 0.297 32.811 32.500 0.024 0.000 0.938 76 K HN 0.825 nan 8.250 nan 0.000 0.475 77 G N 2.849 111.663 108.800 0.025 0.000 2.136 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 77 G C -0.064 174.859 174.900 0.038 0.000 0.989 77 G CA 0.322 45.439 45.100 0.028 0.000 0.682 77 G HN 0.651 nan 8.290 nan 0.000 0.522 78 T N 0.874 115.453 114.554 0.042 0.000 2.832 78 T HA 0.502 4.852 4.350 -0.000 0.000 0.296 78 T C 0.339 175.076 174.700 0.061 0.000 0.968 78 T CA 0.031 62.166 62.100 0.058 0.000 1.107 78 T CB 1.565 70.474 68.868 0.068 0.000 0.916 78 T HN 0.361 nan 8.240 nan 0.000 0.517 79 K N 2.293 122.742 120.400 0.082 0.000 2.234 79 K HA 0.567 4.887 4.320 -0.000 0.000 0.277 79 K C -0.250 176.434 176.600 0.140 0.000 1.038 79 K CA -0.783 55.565 56.287 0.101 0.000 0.888 79 K CB 1.263 33.839 32.500 0.127 0.000 1.091 79 K HN 0.518 nan 8.250 nan 0.000 0.467 80 V N 0.954 120.958 119.914 0.151 0.000 2.769 80 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 80 V C -0.730 175.514 176.094 0.250 0.000 1.061 80 V CA -1.116 61.300 62.300 0.193 0.000 0.931 80 V CB 1.697 33.636 31.823 0.192 0.000 1.010 80 V HN 0.705 nan 8.190 nan 0.000 0.433 81 L N 4.385 125.752 121.223 0.239 0.000 2.276 81 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 81 L C -1.530 175.484 176.870 0.240 0.000 1.024 81 L CA -0.704 54.267 54.840 0.220 0.000 0.826 81 L CB 1.141 43.298 42.059 0.163 0.000 1.211 81 L HN 0.947 nan 8.230 nan 0.000 0.422 82 Y N 5.972 126.338 120.300 0.109 0.000 2.491 82 Y HA 0.369 4.919 4.550 -0.000 0.000 0.334 82 Y C -0.512 175.447 175.900 0.100 0.000 0.969 82 Y CA -0.568 57.603 58.100 0.119 0.000 1.241 82 Y CB 0.770 39.243 38.460 0.022 0.000 1.105 82 Y HN 0.445 nan 8.280 nan 0.000 0.503 83 L N 6.284 127.540 121.223 0.056 0.000 2.282 83 L HA 0.457 4.797 4.340 -0.000 0.000 0.287 83 L C 0.662 177.570 176.870 0.064 0.000 1.075 83 L CA -0.089 54.790 54.840 0.065 0.000 0.839 83 L CB 0.522 42.612 42.059 0.052 0.000 1.219 83 L HN 1.001 nan 8.230 nan 0.000 0.434 84 G N 1.968 110.870 108.800 0.171 0.000 2.338 84 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.115 84 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.115 84 G C 0.719 175.850 174.900 0.386 0.000 1.053 84 G CA -0.079 45.147 45.100 0.209 0.000 0.733 84 G HN 0.727 nan 8.290 nan 0.000 0.482 85 A N -0.223 122.820 122.820 0.372 0.000 1.917 85 A HA 0.459 4.779 4.320 -0.000 0.000 0.219 85 A C 2.540 180.191 177.584 0.112 0.000 1.182 85 A CA 2.744 54.924 52.037 0.238 0.000 0.633 85 A CB -0.565 18.484 19.000 0.082 0.000 0.819 85 A HN 2.816 nan 8.150 nan 0.000 0.448 86 A N -1.808 121.083 122.820 0.119 0.000 5.700 86 A HA -0.254 4.066 4.320 -0.000 0.000 0.288 86 A C 1.649 179.249 177.584 0.028 0.000 2.009 86 A CA 2.426 54.512 52.037 0.082 0.000 0.716 86 A CB -1.993 17.070 19.000 0.106 0.000 1.208 86 A HN 1.859 nan 8.150 nan 0.000 0.371 87 S N -0.145 115.570 115.700 0.024 0.000 2.607 87 S HA 0.407 4.877 4.470 -0.000 0.000 0.224 87 S C 2.228 176.809 174.600 -0.033 0.000 0.969 87 S CA 1.271 59.472 58.200 0.002 0.000 0.927 87 S CB -0.027 63.184 63.200 0.018 0.000 0.772 87 S HN 2.768 nan 8.310 nan 0.000 0.533 88 G N 0.593 109.355 108.800 -0.063 0.000 2.194 88 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 88 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 88 G C 0.870 175.682 174.900 -0.146 0.000 0.987 88 G CA 0.412 45.432 45.100 -0.133 0.000 0.635 88 G HN 0.490 nan 8.290 nan 0.000 0.520 89 T N 1.308 115.821 114.554 -0.068 0.000 2.597 89 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 89 T C 2.759 177.448 174.700 -0.019 0.000 1.053 89 T CA 3.635 65.721 62.100 -0.022 0.000 1.165 89 T CB -0.994 67.920 68.868 0.078 0.000 0.863 89 T HN 1.188 nan 8.240 nan 0.000 0.427 90 T N 1.626 116.185 114.554 0.008 0.000 2.904 90 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 90 T C 2.133 176.708 174.700 -0.208 0.000 1.059 90 T CA 1.170 63.301 62.100 0.051 0.000 1.137 90 T CB -0.799 68.153 68.868 0.139 0.000 0.879 90 T HN 0.563 nan 8.240 nan 0.000 0.467 91 I N 2.233 122.543 120.570 -0.433 0.000 2.439 91 I HA 0.021 4.191 4.170 -0.000 0.000 0.251 91 I C 2.585 178.465 176.117 -0.394 0.000 1.139 91 I CA 1.195 62.163 61.300 -0.554 0.000 1.438 91 I CB -1.137 36.431 38.000 -0.720 0.000 1.085 91 I HN 0.314 nan 8.210 nan 0.000 0.427 92 S N 0.490 115.961 115.700 -0.381 0.000 2.400 92 S HA -0.244 4.226 4.470 -0.000 0.000 0.232 92 S C 2.039 176.333 174.600 -0.510 0.000 1.025 92 S CA 1.370 59.320 58.200 -0.416 0.000 0.993 92 S CB -1.094 61.846 63.200 -0.434 0.000 0.808 92 S HN 0.598 nan 8.310 nan 0.000 0.478 93 H N 1.107 119.875 119.070 -0.504 0.000 2.395 93 H HA 0.062 4.617 4.556 -0.000 0.000 0.299 93 H C 2.641 177.626 175.328 -0.573 0.000 1.070 93 H CA 1.681 57.280 56.048 -0.748 0.000 1.356 93 H CB -0.460 28.317 29.762 -1.642 0.000 1.401 93 H HN 0.555 nan 8.280 nan 0.000 0.524 94 V N -0.992 118.730 119.914 -0.320 0.000 2.548 94 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 94 V C 2.571 178.571 176.094 -0.157 0.000 1.055 94 V CA 1.864 64.057 62.300 -0.178 0.000 1.065 94 V CB -0.490 31.274 31.823 -0.100 0.000 0.681 94 V HN 0.257 nan 8.190 nan 0.000 0.462 95 S N 0.677 116.251 115.700 -0.210 0.000 2.365 95 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 95 S C 1.811 176.321 174.600 -0.150 0.000 1.039 95 S CA 2.217 60.306 58.200 -0.186 0.000 1.033 95 S CB -0.771 62.291 63.200 -0.231 0.000 0.887 95 S HN 0.769 nan 8.310 nan 0.000 0.447 96 D N 0.950 121.248 120.400 -0.170 0.000 2.097 96 D HA -0.037 4.603 4.640 -0.000 0.000 0.195 96 D C 1.975 178.245 176.300 -0.050 0.000 0.989 96 D CA 1.393 55.328 54.000 -0.108 0.000 0.827 96 D CB -0.383 40.352 40.800 -0.109 0.000 0.966 96 D HN 0.491 nan 8.370 nan 0.000 0.456 97 I N 0.763 121.297 120.570 -0.061 0.000 2.252 97 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 97 I C 2.495 178.607 176.117 -0.008 0.000 1.102 97 I CA 0.647 61.938 61.300 -0.016 0.000 1.385 97 I CB -0.117 37.882 38.000 -0.002 0.000 1.064 97 I HN -0.080 nan 8.210 nan 0.000 0.414 98 I N -0.178 120.378 120.570 -0.024 0.000 2.286 98 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 98 I C 0.785 176.896 176.117 -0.012 0.000 1.115 98 I CA 0.923 62.216 61.300 -0.012 0.000 1.392 98 I CB -0.204 37.781 38.000 -0.025 0.000 1.065 98 I HN 0.329 nan 8.210 nan 0.000 0.418 99 E N -1.502 118.683 120.200 -0.026 0.000 9.238 99 E HA -0.259 4.091 4.350 -0.000 0.000 0.434 99 E C 0.529 177.111 176.600 -0.029 0.000 1.429 99 E CA 0.364 56.750 56.400 -0.024 0.000 2.485 99 E CB -0.826 28.872 29.700 -0.003 0.000 1.045 99 E HN 0.173 nan 8.360 nan 0.000 0.377 100 L N 0.592 121.798 121.223 -0.028 0.000 2.191 100 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 100 L C 2.086 178.952 176.870 -0.007 0.000 1.103 100 L CA 1.619 56.443 54.840 -0.028 0.000 0.769 100 L CB -0.413 41.629 42.059 -0.030 0.000 0.908 100 L HN 0.379 nan 8.230 nan 0.000 0.438 101 N N -0.978 117.723 118.700 0.001 0.000 2.409 101 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 101 N C 0.881 176.402 175.510 0.018 0.000 1.032 101 N CA 0.305 53.363 53.050 0.013 0.000 0.898 101 N CB 0.173 38.668 38.487 0.015 0.000 0.971 101 N HN 0.284 nan 8.380 nan 0.000 0.441 102 G N 0.043 108.851 108.800 0.012 0.000 2.521 102 G HA2 0.596 4.556 3.960 -0.000 0.000 0.323 102 G HA3 0.596 4.556 3.960 -0.000 0.000 0.323 102 G C -0.851 174.052 174.900 0.006 0.000 1.211 102 G CA -0.271 44.838 45.100 0.016 0.000 0.979 102 G HN -0.042 nan 8.290 nan 0.000 0.490 103 K N -1.132 119.264 120.400 -0.006 0.000 2.477 103 K HA 0.698 5.018 4.320 -0.000 0.000 0.255 103 K C -0.792 175.750 176.600 -0.096 0.000 0.952 103 K CA -0.419 55.840 56.287 -0.048 0.000 0.826 103 K CB 2.532 34.949 32.500 -0.139 0.000 1.331 103 K HN 0.673 nan 8.250 nan 0.000 0.437 104 A N 2.461 125.212 122.820 -0.114 0.000 2.323 104 A HA 0.478 4.797 4.320 -0.000 0.000 0.305 104 A C -1.516 176.026 177.584 -0.070 0.000 1.275 104 A CA -0.532 51.459 52.037 -0.077 0.000 0.804 104 A CB -0.003 18.942 19.000 -0.092 0.000 1.152 104 A HN 0.665 nan 8.150 nan 0.000 0.487 105 Y N 1.478 121.850 120.300 0.121 0.000 2.383 105 Y HA 0.469 5.019 4.550 -0.000 0.000 0.344 105 Y C 1.200 177.122 175.900 0.036 0.000 0.986 105 Y CA 0.114 58.260 58.100 0.077 0.000 1.175 105 Y CB 1.686 40.124 38.460 -0.036 0.000 1.152 105 Y HN 0.702 nan 8.280 nan 0.000 0.511 106 G N 2.659 111.544 108.800 0.142 0.000 2.417 106 G HA2 0.537 4.497 3.960 -0.000 0.000 0.320 106 G HA3 0.537 4.497 3.960 -0.000 0.000 0.320 106 G C -1.447 173.469 174.900 0.027 0.000 1.204 106 G CA -0.584 44.568 45.100 0.086 0.000 0.923 106 G HN 0.440 nan 8.290 nan 0.000 0.466 107 V N 2.335 122.259 119.914 0.017 0.000 2.378 107 V HA 0.484 4.604 4.120 -0.000 0.000 0.288 107 V C -0.412 175.714 176.094 0.053 0.000 1.016 107 V CA -0.680 61.576 62.300 -0.073 0.000 0.840 107 V CB 1.168 32.805 31.823 -0.310 0.000 0.994 107 V HN 0.839 nan 8.190 nan 0.000 0.431 108 E N 3.083 123.328 120.200 0.075 0.000 2.266 108 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 108 E C -0.404 176.307 176.600 0.185 0.000 0.879 108 E CA -0.614 55.865 56.400 0.132 0.000 0.762 108 E CB 1.810 31.567 29.700 0.095 0.000 1.199 108 E HN 0.305 nan 8.360 nan 0.000 0.422 109 F N 2.508 122.488 119.950 0.050 0.000 2.164 109 F HA 0.337 4.864 4.527 -0.000 0.000 0.287 109 F C 0.983 176.810 175.800 0.045 0.000 1.086 109 F CA 0.585 58.618 58.000 0.055 0.000 1.249 109 F CB -0.113 38.928 39.000 0.068 0.000 1.059 109 F HN 0.408 nan 8.300 nan 0.000 0.490 110 S N 1.809 117.436 115.700 -0.122 0.000 2.510 110 S HA 0.167 4.636 4.470 -0.000 0.000 0.279 110 S C -1.610 172.904 174.600 -0.144 0.000 1.284 110 S CA -1.305 56.749 58.200 -0.243 0.000 1.059 110 S CB 0.867 64.027 63.200 -0.067 0.000 0.901 110 S HN -0.030 nan 8.310 nan 0.000 0.491 111 P HA -0.104 nan 4.420 nan 0.000 0.215 111 P C 1.457 178.722 177.300 -0.057 0.000 1.153 111 P CA 0.816 63.856 63.100 -0.101 0.000 0.853 111 P CB 0.076 31.712 31.700 -0.107 0.000 0.788 112 R N -0.079 120.390 120.500 -0.052 0.000 2.185 112 R HA -0.131 4.208 4.340 -0.000 0.000 0.247 112 R C 1.324 177.618 176.300 -0.010 0.000 1.159 112 R CA 1.558 57.643 56.100 -0.025 0.000 0.988 112 R CB -0.326 29.964 30.300 -0.017 0.000 0.871 112 R HN 0.136 nan 8.270 nan 0.000 0.458 113 V N -1.861 118.048 119.914 -0.008 0.000 3.085 113 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 113 V C 2.111 178.205 176.094 0.000 0.000 1.114 113 V CA 0.372 62.676 62.300 0.007 0.000 1.108 113 V CB 0.291 32.131 31.823 0.027 0.000 0.798 113 V HN 0.018 nan 8.190 nan 0.000 0.471 114 V N 0.784 120.693 119.914 -0.008 0.000 2.332 114 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 114 V C 2.770 178.853 176.094 -0.018 0.000 1.055 114 V CA 2.333 64.626 62.300 -0.011 0.000 1.038 114 V CB -0.714 31.100 31.823 -0.014 0.000 0.651 114 V HN 0.466 nan 8.190 nan 0.000 0.450 115 R N -0.342 120.147 120.500 -0.018 0.000 2.117 115 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 115 R C 2.299 178.588 176.300 -0.018 0.000 1.143 115 R CA 1.740 57.829 56.100 -0.018 0.000 0.968 115 R CB -0.274 30.017 30.300 -0.015 0.000 0.863 115 R HN 0.602 nan 8.270 nan 0.000 0.444 116 E N 0.076 120.267 120.200 -0.014 0.000 2.072 116 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 116 E C 1.855 178.436 176.600 -0.032 0.000 0.982 116 E CA 0.802 57.194 56.400 -0.014 0.000 0.803 116 E CB -0.025 29.673 29.700 -0.003 0.000 0.755 116 E HN 0.126 nan 8.360 nan 0.000 0.453 117 L N 1.120 122.321 121.223 -0.036 0.000 2.079 117 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 117 L C 2.020 178.847 176.870 -0.072 0.000 1.081 117 L CA 1.398 56.203 54.840 -0.059 0.000 0.752 117 L CB -0.247 41.784 42.059 -0.048 0.000 0.896 117 L HN 0.125 nan 8.230 nan 0.000 0.433 118 L N -1.161 120.029 121.223 -0.056 0.000 1.989 118 L HA -0.286 4.054 4.340 -0.000 0.000 0.211 118 L C 2.531 179.355 176.870 -0.076 0.000 1.071 118 L CA 1.766 56.568 54.840 -0.062 0.000 0.749 118 L CB -0.777 41.256 42.059 -0.043 0.000 0.890 118 L HN 0.312 nan 8.230 nan 0.000 0.431 119 L N -0.955 120.232 121.223 -0.059 0.000 2.043 119 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 119 L C 2.512 179.330 176.870 -0.087 0.000 1.075 119 L CA 1.046 55.851 54.840 -0.059 0.000 0.752 119 L CB -0.855 41.188 42.059 -0.026 0.000 0.891 119 L HN 0.096 nan 8.230 nan 0.000 0.432 120 V N 0.139 119.996 119.914 -0.094 0.000 2.307 120 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 120 V C 2.658 178.652 176.094 -0.167 0.000 1.045 120 V CA 1.819 64.043 62.300 -0.127 0.000 1.024 120 V CB -0.907 30.836 31.823 -0.133 0.000 0.651 120 V HN 0.486 nan 8.190 nan 0.000 0.449 121 A N -1.291 121.430 122.820 -0.165 0.000 2.168 121 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 121 A C 2.141 179.597 177.584 -0.213 0.000 1.152 121 A CA 1.029 52.943 52.037 -0.204 0.000 0.716 121 A CB -0.334 18.554 19.000 -0.185 0.000 0.794 121 A HN 0.616 nan 8.150 nan 0.000 0.465 122 Q N -0.687 119.007 119.800 -0.176 0.000 1.993 122 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 122 Q C 2.122 177.993 176.000 -0.216 0.000 0.984 122 Q CA 1.161 56.859 55.803 -0.175 0.000 0.837 122 Q CB -0.132 28.520 28.738 -0.144 0.000 0.902 122 Q HN 0.347 nan 8.270 nan 0.000 0.423 123 R N 0.564 120.917 120.500 -0.245 0.000 2.189 123 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 123 R C 0.224 176.369 176.300 -0.258 0.000 1.074 123 R CA 0.651 56.572 56.100 -0.299 0.000 0.991 123 R CB 0.034 30.093 30.300 -0.401 0.000 0.883 123 R HN 0.151 nan 8.270 nan 0.000 0.457 124 R N 1.070 121.421 120.500 -0.247 0.000 2.215 124 R HA 0.200 4.540 4.340 -0.000 0.000 0.336 124 R C -1.897 174.225 176.300 -0.297 0.000 0.996 124 R CA -1.585 54.367 56.100 -0.246 0.000 0.847 124 R CB 1.101 31.256 30.300 -0.241 0.000 1.127 124 R HN -0.104 nan 8.270 nan 0.000 0.465 125 P HA -0.012 nan 4.420 nan 0.000 0.255 125 P C -0.129 176.925 177.300 -0.411 0.000 1.301 125 P CA 0.418 63.325 63.100 -0.322 0.000 0.817 125 P CB 0.238 31.821 31.700 -0.195 0.000 1.259 126 N N -0.326 118.149 118.700 -0.375 0.000 2.220 126 N HA 0.045 4.785 4.740 -0.000 0.000 0.195 126 N C 0.136 175.400 175.510 -0.410 0.000 1.123 126 N CA -0.058 52.813 53.050 -0.298 0.000 0.874 126 N CB -0.166 38.237 38.487 -0.139 0.000 0.995 126 N HN 0.133 nan 8.380 nan 0.000 0.498 127 I N 1.022 121.266 120.570 -0.543 0.000 2.331 127 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 127 I C -0.878 174.866 176.117 -0.622 0.000 0.998 127 I CA -0.790 60.255 61.300 -0.426 0.000 1.267 127 I CB 0.583 38.401 38.000 -0.303 0.000 1.386 127 I HN -0.227 nan 8.210 nan 0.000 0.476 128 F N 7.481 127.323 119.950 -0.179 0.000 2.359 128 F HA 0.385 4.912 4.527 -0.000 0.000 0.369 128 F C -2.116 173.674 175.800 -0.015 0.000 1.084 128 F CA -2.479 55.474 58.000 -0.078 0.000 1.096 128 F CB 0.818 39.797 39.000 -0.035 0.000 1.335 128 F HN 0.244 nan 8.300 nan 0.000 0.457 129 P HA 0.358 nan 4.420 nan 0.000 0.278 129 P C -0.873 176.461 177.300 0.056 0.000 1.238 129 P CA -0.235 62.883 63.100 0.030 0.000 0.794 129 P CB 1.978 33.665 31.700 -0.022 0.000 0.955 130 L N 2.589 123.827 121.223 0.024 0.000 2.528 130 L HA 0.333 4.673 4.340 -0.000 0.000 0.267 130 L C -0.158 176.719 176.870 0.011 0.000 0.961 130 L CA -0.915 53.932 54.840 0.012 0.000 0.866 130 L CB 2.251 44.282 42.059 -0.046 0.000 1.248 130 L HN 0.248 nan 8.230 nan 0.000 0.404 131 L N 4.286 125.530 121.223 0.035 0.000 2.407 131 L HA 0.725 5.065 4.340 -0.000 0.000 0.282 131 L C 0.009 176.943 176.870 0.106 0.000 1.110 131 L CA 0.560 55.432 54.840 0.053 0.000 0.863 131 L CB 0.352 42.425 42.059 0.024 0.000 1.207 131 L HN 0.747 nan 8.230 nan 0.000 0.454 132 A N 3.754 126.676 122.820 0.169 0.000 2.608 132 A HA 0.385 4.705 4.320 -0.000 0.000 0.292 132 A C -1.667 176.140 177.584 0.373 0.000 1.066 132 A CA -0.788 51.410 52.037 0.269 0.000 0.676 132 A CB 1.008 20.180 19.000 0.286 0.000 1.277 132 A HN 0.500 nan 8.150 nan 0.000 0.413 133 D N 1.347 121.984 120.400 0.395 0.000 2.277 133 D HA 0.487 5.127 4.640 -0.000 0.000 0.249 133 D C 1.216 177.695 176.300 0.299 0.000 1.134 133 D CA 0.591 54.737 54.000 0.244 0.000 0.863 133 D CB 1.772 42.703 40.800 0.219 0.000 1.143 133 D HN 0.633 nan 8.370 nan 0.000 0.458 134 A N 4.943 127.864 122.820 0.169 0.000 2.121 134 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 134 A C 1.985 179.631 177.584 0.102 0.000 1.154 134 A CA 0.759 52.921 52.037 0.209 0.000 0.679 134 A CB -0.109 18.960 19.000 0.116 0.000 0.795 134 A HN 0.619 nan 8.150 nan 0.000 0.458 135 R N -1.850 118.630 120.500 -0.033 0.000 2.280 135 R HA 0.012 4.352 4.340 -0.000 0.000 0.207 135 R C -0.707 175.233 176.300 -0.601 0.000 1.043 135 R CA 0.570 56.465 56.100 -0.342 0.000 1.006 135 R CB -0.065 29.948 30.300 -0.478 0.000 0.885 135 R HN 0.518 nan 8.270 nan 0.000 0.467 136 F N 0.422 120.354 119.950 -0.030 0.000 2.550 136 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 136 F C -1.618 174.049 175.800 -0.222 0.000 1.219 136 F CA -2.342 55.613 58.000 -0.075 0.000 1.203 136 F CB 1.681 40.661 39.000 -0.032 0.000 1.436 136 F HN -0.158 nan 8.300 nan 0.000 0.541 137 P HA -0.168 nan 4.420 nan 0.000 0.228 137 P C 0.915 177.753 177.300 -0.770 0.000 1.151 137 P CA 1.161 63.751 63.100 -0.850 0.000 0.770 137 P CB 0.345 31.491 31.700 -0.922 0.000 0.786 138 Q N 0.631 120.198 119.800 -0.388 0.000 2.170 138 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 138 Q C 2.436 178.380 176.000 -0.094 0.000 0.976 138 Q CA 2.189 57.915 55.803 -0.127 0.000 0.858 138 Q CB -0.921 27.844 28.738 0.045 0.000 0.907 138 Q HN 0.400 nan 8.270 nan 0.000 0.433 139 S N -0.281 115.358 115.700 -0.101 0.000 2.447 139 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 139 S C 1.405 176.061 174.600 0.095 0.000 1.006 139 S CA 1.083 59.300 58.200 0.029 0.000 0.957 139 S CB -0.348 62.932 63.200 0.133 0.000 0.773 139 S HN 0.670 nan 8.310 nan 0.000 0.507 140 Y N -1.036 119.297 120.300 0.056 0.000 2.527 140 Y HA 0.551 5.101 4.550 -0.000 0.000 0.247 140 Y C 1.571 177.453 175.900 -0.029 0.000 1.138 140 Y CA -1.058 57.036 58.100 -0.010 0.000 1.228 140 Y CB -0.061 38.361 38.460 -0.063 0.000 1.252 140 Y HN 0.028 nan 8.280 nan 0.000 0.531 141 K N 1.293 121.689 120.400 -0.007 0.000 2.173 141 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 141 K C 1.207 177.882 176.600 0.126 0.000 1.046 141 K CA 1.927 58.339 56.287 0.208 0.000 0.929 141 K CB -0.082 32.545 32.500 0.213 0.000 0.720 141 K HN 0.415 nan 8.250 nan 0.000 0.453 142 S N -0.490 115.253 115.700 0.071 0.000 2.528 142 S HA 0.003 4.473 4.470 -0.000 0.000 0.219 142 S C 1.585 176.194 174.600 0.015 0.000 0.985 142 S CA 0.374 58.602 58.200 0.047 0.000 0.914 142 S CB 0.611 63.840 63.200 0.048 0.000 0.776 142 S HN 0.084 nan 8.310 nan 0.000 0.526 143 V N 1.354 121.265 119.914 -0.006 0.000 2.806 143 V HA 0.116 4.236 4.120 -0.000 0.000 0.239 143 V C 1.358 177.327 176.094 -0.207 0.000 1.113 143 V CA 0.563 62.835 62.300 -0.046 0.000 1.137 143 V CB -0.084 31.749 31.823 0.016 0.000 0.865 143 V HN 0.453 nan 8.190 nan 0.000 0.482 144 V N -0.609 119.083 119.914 -0.371 0.000 3.751 144 V HA 0.405 4.525 4.120 -0.000 0.000 0.274 144 V C -0.036 175.663 176.094 -0.659 0.000 0.960 144 V CA -0.253 61.499 62.300 -0.913 0.000 0.960 144 V CB 1.025 32.231 31.823 -1.028 0.000 1.244 144 V HN 0.521 nan 8.190 nan 0.000 0.417 145 E N -0.495 119.249 120.200 -0.759 0.000 2.429 145 E HA 0.353 4.703 4.350 -0.000 0.000 0.276 145 E C -1.282 175.276 176.600 -0.070 0.000 0.953 145 E CA -1.125 55.129 56.400 -0.244 0.000 0.787 145 E CB 2.007 31.662 29.700 -0.076 0.000 1.307 145 E HN 0.759 nan 8.360 nan 0.000 0.458 146 N N 1.231 119.978 118.700 0.078 0.000 2.475 146 N HA 0.157 4.897 4.740 -0.000 0.000 0.267 146 N C -0.227 175.365 175.510 0.136 0.000 1.169 146 N CA 0.014 53.152 53.050 0.147 0.000 0.947 146 N CB 1.110 39.670 38.487 0.121 0.000 1.061 146 N HN 0.364 nan 8.380 nan 0.000 0.466 147 V N -0.327 119.685 119.914 0.164 0.000 3.302 147 V HA 0.541 4.661 4.120 -0.000 0.000 0.316 147 V C 0.427 176.606 176.094 0.141 0.000 1.111 147 V CA -0.438 61.962 62.300 0.166 0.000 1.029 147 V CB 1.766 33.707 31.823 0.196 0.000 1.170 147 V HN 0.424 nan 8.190 nan 0.000 0.452 148 D N -0.360 120.122 120.400 0.136 0.000 2.380 148 D HA 0.249 4.889 4.640 -0.000 0.000 0.212 148 D C 0.071 176.451 176.300 0.133 0.000 1.021 148 D CA 0.905 54.978 54.000 0.121 0.000 0.884 148 D CB 1.397 42.260 40.800 0.104 0.000 1.001 148 D HN 0.392 nan 8.370 nan 0.000 0.506 149 V N 1.783 121.786 119.914 0.148 0.000 2.686 149 V HA 0.305 4.424 4.120 -0.000 0.000 0.306 149 V C -0.587 175.612 176.094 0.175 0.000 1.065 149 V CA -0.741 61.654 62.300 0.158 0.000 0.894 149 V CB 3.243 35.163 31.823 0.161 0.000 1.004 149 V HN -0.007 nan 8.190 nan 0.000 0.424 150 L N 4.723 126.041 121.223 0.159 0.000 2.277 150 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 150 L C -1.341 175.590 176.870 0.102 0.000 1.028 150 L CA -0.570 54.356 54.840 0.143 0.000 0.835 150 L CB 0.885 43.020 42.059 0.125 0.000 1.215 150 L HN 0.792 nan 8.230 nan 0.000 0.425 151 Y N 4.720 125.001 120.300 -0.032 0.000 2.341 151 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 151 Y C -0.665 175.068 175.900 -0.279 0.000 0.997 151 Y CA -0.457 57.538 58.100 -0.176 0.000 1.149 151 Y CB 1.258 39.552 38.460 -0.276 0.000 1.171 151 Y HN 0.226 nan 8.280 nan 0.000 0.494 152 V N 6.199 125.857 119.914 -0.427 0.000 2.409 152 V HA 0.259 4.379 4.120 -0.000 0.000 0.290 152 V C -1.016 174.883 176.094 -0.324 0.000 1.017 152 V CA -0.710 61.436 62.300 -0.257 0.000 0.841 152 V CB 1.480 33.209 31.823 -0.157 0.000 1.003 152 V HN 0.729 nan 8.190 nan 0.000 0.426 153 D N 4.892 125.199 120.400 -0.154 0.000 2.621 153 D HA 0.422 5.062 4.640 -0.000 0.000 0.274 153 D C -0.628 175.677 176.300 0.007 0.000 1.215 153 D CA -0.057 53.900 54.000 -0.072 0.000 0.810 153 D CB 0.538 41.389 40.800 0.085 0.000 1.248 153 D HN 0.443 nan 8.370 nan 0.000 0.517 154 I N 0.677 121.246 120.570 -0.002 0.000 2.525 154 I HA 0.494 4.664 4.170 -0.000 0.000 0.301 154 I C 0.960 177.101 176.117 0.040 0.000 0.992 154 I CA -1.201 60.115 61.300 0.027 0.000 1.162 154 I CB 2.113 40.118 38.000 0.008 0.000 1.332 154 I HN 0.213 nan 8.210 nan 0.000 0.458 155 A N 5.373 128.228 122.820 0.059 0.000 3.074 155 A HA 0.292 4.611 4.320 -0.000 0.000 0.251 155 A C -0.044 177.569 177.584 0.047 0.000 1.695 155 A CA -0.178 51.903 52.037 0.073 0.000 1.343 155 A CB -0.673 18.382 19.000 0.092 0.000 1.078 155 A HN 0.605 nan 8.150 nan 0.000 0.644 156 Q N -0.374 119.442 119.800 0.026 0.000 2.413 156 Q HA 0.382 4.722 4.340 -0.000 0.000 0.276 156 Q C -2.255 173.747 176.000 0.002 0.000 1.099 156 Q CA -2.071 53.733 55.803 0.001 0.000 0.814 156 Q CB 1.629 30.349 28.738 -0.029 0.000 1.379 156 Q HN 0.162 nan 8.270 nan 0.000 0.436 157 P HA -0.034 nan 4.420 nan 0.000 0.231 157 P C 0.026 177.315 177.300 -0.018 0.000 1.168 157 P CA 0.874 63.970 63.100 -0.008 0.000 0.779 157 P CB 0.385 32.080 31.700 -0.009 0.000 0.844 158 D N -1.279 119.103 120.400 -0.030 0.000 2.670 158 D HA 0.031 4.671 4.640 -0.000 0.000 0.255 158 D C 1.090 177.364 176.300 -0.043 0.000 1.286 158 D CA -0.198 53.778 54.000 -0.039 0.000 0.830 158 D CB -0.456 40.312 40.800 -0.054 0.000 1.065 158 D HN 0.052 nan 8.370 nan 0.000 0.486 159 Q N 0.408 120.187 119.800 -0.035 0.000 2.096 159 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 159 Q C 1.611 177.582 176.000 -0.048 0.000 0.993 159 Q CA 2.708 58.487 55.803 -0.040 0.000 0.862 159 Q CB -0.485 28.232 28.738 -0.036 0.000 0.915 159 Q HN 0.312 nan 8.270 nan 0.000 0.416 160 T N 1.490 116.015 114.554 -0.049 0.000 2.624 160 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 160 T C 1.144 175.817 174.700 -0.044 0.000 1.041 160 T CA 1.830 63.893 62.100 -0.061 0.000 1.159 160 T CB -0.516 68.322 68.868 -0.049 0.000 0.863 160 T HN 0.568 nan 8.240 nan 0.000 0.434 161 D N 0.186 120.575 120.400 -0.019 0.000 2.339 161 D HA 0.173 4.813 4.640 -0.000 0.000 0.217 161 D C 1.654 177.971 176.300 0.028 0.000 1.050 161 D CA -0.024 53.988 54.000 0.019 0.000 0.856 161 D CB -0.541 40.271 40.800 0.020 0.000 0.922 161 D HN 0.379 nan 8.370 nan 0.000 0.518 162 I N 0.825 121.389 120.570 -0.010 0.000 2.286 162 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 162 I C 2.409 178.566 176.117 0.066 0.000 1.104 162 I CA 0.929 62.225 61.300 -0.006 0.000 1.397 162 I CB -0.092 37.880 38.000 -0.046 0.000 1.072 162 I HN 0.084 nan 8.210 nan 0.000 0.417 163 A N 1.118 123.955 122.820 0.029 0.000 1.873 163 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 163 A C 2.276 179.909 177.584 0.080 0.000 1.186 163 A CA 1.292 53.347 52.037 0.029 0.000 0.616 163 A CB -0.773 18.189 19.000 -0.063 0.000 0.823 163 A HN 0.317 nan 8.150 nan 0.000 0.442 164 I N -1.988 118.632 120.570 0.084 0.000 2.151 164 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 164 I C 2.449 178.705 176.117 0.231 0.000 1.080 164 I CA 1.932 63.360 61.300 0.213 0.000 1.339 164 I CB -0.426 37.705 38.000 0.218 0.000 1.039 164 I HN 0.505 nan 8.210 nan 0.000 0.409 165 Y N 1.914 122.261 120.300 0.078 0.000 2.128 165 Y HA -0.314 4.235 4.550 -0.000 0.000 0.284 165 Y C 2.515 178.481 175.900 0.110 0.000 1.154 165 Y CA 1.860 60.008 58.100 0.080 0.000 1.149 165 Y CB -0.389 38.075 38.460 0.007 0.000 0.976 165 Y HN 0.199 nan 8.280 nan 0.000 0.505 166 N N -0.022 118.793 118.700 0.192 0.000 2.223 166 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 166 N C 1.874 177.455 175.510 0.118 0.000 1.016 166 N CA 1.181 54.324 53.050 0.154 0.000 0.863 166 N CB -0.373 38.267 38.487 0.255 0.000 0.983 166 N HN 0.496 nan 8.380 nan 0.000 0.429 167 A N 2.297 125.168 122.820 0.085 0.000 1.873 167 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 167 A C 1.973 179.391 177.584 -0.277 0.000 1.186 167 A CA 1.431 53.450 52.037 -0.029 0.000 0.616 167 A CB -0.370 18.709 19.000 0.133 0.000 0.823 167 A HN 0.430 nan 8.150 nan 0.000 0.442 168 K N -1.726 118.532 120.400 -0.238 0.000 2.515 168 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 168 K C 1.340 177.714 176.600 -0.377 0.000 1.038 168 K CA 1.087 57.199 56.287 -0.291 0.000 0.967 168 K CB -0.319 32.085 32.500 -0.160 0.000 0.780 168 K HN 0.398 nan 8.250 nan 0.000 0.483 169 F N 0.240 119.858 119.950 -0.553 0.000 2.123 169 F HA 0.094 4.621 4.527 -0.000 0.000 0.289 169 F C 1.559 176.892 175.800 -0.777 0.000 1.099 169 F CA 1.159 58.631 58.000 -0.880 0.000 1.234 169 F CB 0.094 38.179 39.000 -1.524 0.000 1.034 169 F HN -0.128 nan 8.300 nan 0.000 0.479 170 F N -1.819 118.190 119.950 0.099 0.000 2.711 170 F HA 0.259 4.786 4.527 -0.000 0.000 0.296 170 F C 0.548 176.349 175.800 0.003 0.000 1.096 170 F CA -0.293 57.739 58.000 0.052 0.000 1.280 170 F CB 0.161 39.212 39.000 0.086 0.000 1.060 170 F HN -0.355 nan 8.300 nan 0.000 0.608 171 L N 2.832 124.102 121.223 0.079 0.000 2.418 171 L HA 0.137 4.476 4.340 -0.000 0.000 0.274 171 L C 0.316 177.167 176.870 -0.031 0.000 1.135 171 L CA -0.100 54.744 54.840 0.008 0.000 0.870 171 L CB 0.544 42.545 42.059 -0.096 0.000 1.154 171 L HN 0.059 nan 8.230 nan 0.000 0.462 172 K N 2.640 123.079 120.400 0.064 0.000 2.380 172 K HA 0.125 4.445 4.320 -0.000 0.000 0.267 172 K C -0.486 176.208 176.600 0.156 0.000 0.990 172 K CA -0.549 55.791 56.287 0.089 0.000 0.946 172 K CB 0.832 33.386 32.500 0.091 0.000 0.937 172 K HN 0.371 nan 8.250 nan 0.000 0.491 173 V N 2.835 122.847 119.914 0.163 0.000 2.763 173 V HA -0.079 4.041 4.120 -0.000 0.000 0.306 173 V C 0.739 176.899 176.094 0.110 0.000 1.059 173 V CA 0.371 62.774 62.300 0.171 0.000 1.138 173 V CB 0.132 31.995 31.823 0.068 0.000 0.940 173 V HN 0.971 nan 8.190 nan 0.000 0.489 174 N N 0.836 119.587 118.700 0.084 0.000 2.828 174 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 174 N C 0.677 176.250 175.510 0.105 0.000 1.044 174 N CA 0.626 53.715 53.050 0.065 0.000 0.851 174 N CB -0.789 37.721 38.487 0.039 0.000 1.136 174 N HN 0.997 nan 8.380 nan 0.000 0.572 175 G N -0.674 108.220 108.800 0.157 0.000 2.563 175 G HA2 0.437 4.396 3.960 -0.000 0.000 0.283 175 G HA3 0.437 4.396 3.960 -0.000 0.000 0.283 175 G C -0.493 174.519 174.900 0.187 0.000 1.309 175 G CA -0.066 45.128 45.100 0.157 0.000 1.022 175 G HN 0.102 nan 8.290 nan 0.000 0.501 176 D N -0.799 119.707 120.400 0.177 0.000 2.477 176 D HA 0.513 5.153 4.640 -0.000 0.000 0.234 176 D C -0.681 175.728 176.300 0.182 0.000 1.048 176 D CA -0.280 53.829 54.000 0.181 0.000 0.959 176 D CB 2.361 43.242 40.800 0.133 0.000 1.408 176 D HN 0.326 nan 8.370 nan 0.000 0.496 177 M N 1.938 121.629 119.600 0.153 0.000 2.271 177 M HA 0.358 4.838 4.480 -0.000 0.000 0.285 177 M C -2.125 174.166 176.300 -0.016 0.000 1.059 177 M CA -0.571 54.773 55.300 0.074 0.000 0.940 177 M CB 1.501 34.132 32.600 0.051 0.000 1.636 177 M HN 0.199 nan 8.290 nan 0.000 0.460 178 L N 5.664 126.847 121.223 -0.065 0.000 2.277 178 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 178 L C -0.997 175.663 176.870 -0.350 0.000 1.028 178 L CA -0.681 54.051 54.840 -0.179 0.000 0.835 178 L CB 1.433 43.401 42.059 -0.151 0.000 1.215 178 L HN 0.626 nan 8.230 nan 0.000 0.425 179 L N 4.489 125.548 121.223 -0.274 0.000 2.334 179 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 179 L C -0.524 176.196 176.870 -0.250 0.000 1.036 179 L CA -0.290 54.387 54.840 -0.271 0.000 0.807 179 L CB 2.010 43.947 42.059 -0.203 0.000 1.231 179 L HN 0.201 nan 8.230 nan 0.000 0.438 180 V N 5.804 125.583 119.914 -0.225 0.000 2.384 180 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 180 V C -0.448 175.638 176.094 -0.014 0.000 1.020 180 V CA -0.352 61.874 62.300 -0.124 0.000 0.850 180 V CB 1.385 33.115 31.823 -0.156 0.000 0.987 180 V HN 0.558 nan 8.190 nan 0.000 0.436 181 I N 3.956 124.547 120.570 0.036 0.000 2.465 181 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 181 I C 0.281 176.430 176.117 0.053 0.000 1.014 181 I CA -0.542 60.782 61.300 0.039 0.000 1.093 181 I CB 1.898 39.897 38.000 -0.002 0.000 1.267 181 I HN 0.408 nan 8.210 nan 0.000 0.431 182 K N 4.913 125.315 120.400 0.004 0.000 2.199 182 K HA 0.478 4.798 4.320 -0.000 0.000 0.226 182 K C -0.004 176.537 176.600 -0.098 0.000 1.237 182 K CA -0.115 56.080 56.287 -0.154 0.000 1.170 182 K CB -0.107 32.306 32.500 -0.144 0.000 1.418 182 K HN 0.803 nan 8.250 nan 0.000 0.255 189 T N 3.209 117.571 114.554 -0.320 0.000 2.733 189 T HA 0.620 4.970 4.350 -0.000 0.000 0.294 189 T C -0.126 174.496 174.700 -0.130 0.000 0.956 189 T CA -0.139 61.820 62.100 -0.236 0.000 0.987 189 T CB 2.038 70.819 68.868 -0.145 0.000 0.920 189 T HN 0.097 nan 8.240 nan 0.000 0.470 190 K N 1.808 122.153 120.400 -0.092 0.000 1.728 190 K HA 0.412 4.732 4.320 -0.000 0.000 0.279 190 K C -0.263 176.335 176.600 -0.003 0.000 0.920 190 K CA -0.616 55.664 56.287 -0.013 0.000 0.809 190 K CB 0.375 32.907 32.500 0.052 0.000 2.860 190 K HN 0.224 nan 8.250 nan 0.000 1.027 191 D N 0.818 121.230 120.400 0.021 0.000 2.479 191 D HA 0.235 4.875 4.640 -0.000 0.000 0.218 191 D C -1.748 174.568 176.300 0.026 0.000 1.177 191 D CA -0.563 53.447 54.000 0.016 0.000 0.830 191 D CB -0.044 40.763 40.800 0.011 0.000 1.014 191 D HN 0.252 nan 8.370 nan 0.000 0.503 192 P HA 0.264 nan 4.420 nan 0.000 0.333 192 P C 0.790 178.112 177.300 0.037 0.000 1.343 192 P CA -0.002 63.128 63.100 0.048 0.000 0.761 192 P CB 0.914 32.663 31.700 0.081 0.000 1.701 193 K N -1.600 118.825 120.400 0.041 0.000 2.606 193 K HA 0.166 4.486 4.320 -0.000 0.000 0.199 193 K C 0.887 177.509 176.600 0.036 0.000 1.403 193 K CA -0.091 56.212 56.287 0.028 0.000 1.011 193 K CB 0.396 32.908 32.500 0.019 0.000 1.623 193 K HN 0.470 nan 8.250 nan 0.000 0.512 194 E N 0.784 121.013 120.200 0.049 0.000 2.767 194 E HA 0.214 4.564 4.350 -0.000 0.000 0.192 194 E C 0.971 177.610 176.600 0.066 0.000 0.938 194 E CA -0.120 56.313 56.400 0.056 0.000 1.312 194 E CB -0.019 29.701 29.700 0.034 0.000 1.072 194 E HN 0.183 nan 8.360 nan 0.000 0.511 195 I N 0.371 120.983 120.570 0.069 0.000 2.493 195 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 195 I C 2.125 178.275 176.117 0.055 0.000 1.160 195 I CA 1.161 62.490 61.300 0.047 0.000 1.445 195 I CB -0.313 37.706 38.000 0.031 0.000 1.086 195 I HN 0.111 nan 8.210 nan 0.000 0.433 196 Y N 1.574 121.869 120.300 -0.008 0.000 2.242 196 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 196 Y C 1.902 177.795 175.900 -0.012 0.000 1.137 196 Y CA 1.374 59.468 58.100 -0.010 0.000 1.181 196 Y CB 0.272 38.725 38.460 -0.011 0.000 0.989 196 Y HN -0.093 nan 8.280 nan 0.000 0.527 197 K N -0.080 120.431 120.400 0.184 0.000 2.570 197 K HA 0.075 4.395 4.320 -0.000 0.000 0.210 197 K C 1.322 177.951 176.600 0.047 0.000 1.048 197 K CA 0.530 56.882 56.287 0.107 0.000 1.167 197 K CB -0.275 32.273 32.500 0.079 0.000 0.892 197 K HN 0.333 nan 8.250 nan 0.000 0.480 198 T N -2.238 112.333 114.554 0.028 0.000 2.833 198 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 198 T C 1.463 176.165 174.700 0.003 0.000 1.054 198 T CA 1.027 63.132 62.100 0.010 0.000 1.135 198 T CB -0.095 68.770 68.868 -0.004 0.000 0.869 198 T HN 0.298 nan 8.240 nan 0.000 0.466 199 E N 0.976 121.174 120.200 -0.003 0.000 2.070 199 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 199 E C 2.481 179.079 176.600 -0.003 0.000 1.004 199 E CA 1.761 58.158 56.400 -0.006 0.000 0.805 199 E CB -0.347 29.347 29.700 -0.010 0.000 0.744 199 E HN 0.658 nan 8.360 nan 0.000 0.451 200 V N -1.509 118.405 119.914 -0.001 0.000 3.174 200 V HA -0.007 4.113 4.120 -0.000 0.000 0.254 200 V C 2.055 178.142 176.094 -0.012 0.000 1.120 200 V CA 1.181 63.474 62.300 -0.011 0.000 1.114 200 V CB -0.060 31.753 31.823 -0.018 0.000 0.756 200 V HN 0.137 nan 8.190 nan 0.000 0.467 201 E N 1.450 121.650 120.200 0.001 0.000 2.046 201 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 201 E C 2.175 178.786 176.600 0.018 0.000 0.982 201 E CA 1.339 57.743 56.400 0.008 0.000 0.800 201 E CB -0.057 29.652 29.700 0.016 0.000 0.756 201 E HN 0.634 nan 8.360 nan 0.000 0.449 202 K N 0.210 120.620 120.400 0.017 0.000 2.148 202 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 202 K C 2.175 178.794 176.600 0.031 0.000 1.050 202 K CA 0.549 56.849 56.287 0.023 0.000 0.942 202 K CB -0.069 32.439 32.500 0.014 0.000 0.724 202 K HN 0.114 nan 8.250 nan 0.000 0.446 203 L N 1.836 123.073 121.223 0.024 0.000 2.131 203 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 203 L C 1.784 178.690 176.870 0.060 0.000 1.092 203 L CA 1.761 56.620 54.840 0.031 0.000 0.759 203 L CB -0.085 41.981 42.059 0.012 0.000 0.903 203 L HN 0.153 nan 8.230 nan 0.000 0.435 204 E N -1.165 119.068 120.200 0.054 0.000 2.122 204 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 204 E C 1.527 178.246 176.600 0.198 0.000 0.977 204 E CA 0.521 56.992 56.400 0.117 0.000 0.820 204 E CB -0.084 29.619 29.700 0.005 0.000 0.770 204 E HN 0.459 nan 8.360 nan 0.000 0.462 205 N N 0.788 119.558 118.700 0.117 0.000 2.588 205 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 205 N C 1.408 176.964 175.510 0.077 0.000 1.094 205 N CA 0.553 53.660 53.050 0.095 0.000 0.921 205 N CB -0.033 38.488 38.487 0.056 0.000 0.959 205 N HN -0.021 nan 8.380 nan 0.000 0.448 206 S N 0.853 116.607 115.700 0.091 0.000 2.428 206 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 206 S C 1.045 175.676 174.600 0.052 0.000 1.014 206 S CA 0.857 59.096 58.200 0.065 0.000 0.957 206 S CB 0.077 63.320 63.200 0.071 0.000 0.784 206 S HN 0.617 nan 8.310 nan 0.000 0.499 207 N N -1.292 117.465 118.700 0.095 0.000 1.997 207 N HA 0.184 4.924 4.740 -0.000 0.000 0.225 207 N C -0.592 174.822 175.510 -0.161 0.000 1.383 207 N CA -0.205 52.827 53.050 -0.031 0.000 0.770 207 N CB -0.132 38.346 38.487 -0.016 0.000 1.178 207 N HN 0.231 nan 8.380 nan 0.000 0.515 208 F N 1.084 121.043 119.950 0.015 0.000 2.639 208 F HA 0.546 5.073 4.527 -0.000 0.000 0.339 208 F C -0.075 175.731 175.800 0.010 0.000 1.071 208 F CA -0.803 57.220 58.000 0.039 0.000 0.994 208 F CB 2.092 41.147 39.000 0.091 0.000 1.341 208 F HN -0.202 nan 8.300 nan 0.000 0.498 209 E N 0.408 120.769 120.200 0.268 0.000 2.241 209 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 209 E C -1.504 175.181 176.600 0.142 0.000 0.882 209 E CA -0.557 55.929 56.400 0.143 0.000 0.769 209 E CB 1.490 31.234 29.700 0.073 0.000 1.185 209 E HN 0.529 nan 8.360 nan 0.000 0.415 210 T N 5.004 119.615 114.554 0.095 0.000 2.851 210 T HA 0.224 4.573 4.350 -0.000 0.000 0.298 210 T C 1.088 175.817 174.700 0.050 0.000 0.977 210 T CA 0.110 62.248 62.100 0.063 0.000 1.126 210 T CB 0.639 69.532 68.868 0.041 0.000 0.916 210 T HN 0.471 nan 8.240 nan 0.000 0.529 211 I N 0.898 121.493 120.570 0.043 0.000 3.345 211 I HA 0.203 4.373 4.170 -0.000 0.000 0.258 211 I C 0.923 177.052 176.117 0.020 0.000 1.134 211 I CA 0.134 61.454 61.300 0.033 0.000 1.457 211 I CB 0.375 38.400 38.000 0.040 0.000 1.425 211 I HN 0.430 nan 8.210 nan 0.000 0.461 212 Q N 1.167 120.976 119.800 0.014 0.000 2.315 212 Q HA 0.599 4.939 4.340 -0.000 0.000 0.273 212 Q C -1.412 174.585 176.000 -0.004 0.000 1.053 212 Q CA -0.435 55.371 55.803 0.004 0.000 0.817 212 Q CB 3.488 32.226 28.738 0.000 0.000 1.326 212 Q HN 0.171 nan 8.270 nan 0.000 0.423 213 I N 3.582 124.148 120.570 -0.006 0.000 2.389 213 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 213 I C -0.706 175.401 176.117 -0.017 0.000 0.999 213 I CA -0.602 60.691 61.300 -0.012 0.000 1.129 213 I CB 1.453 39.450 38.000 -0.005 0.000 1.288 213 I HN 0.437 nan 8.210 nan 0.000 0.444 214 I N 5.515 126.072 120.570 -0.022 0.000 2.439 214 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 214 I C -0.252 175.853 176.117 -0.021 0.000 1.021 214 I CA -0.360 60.926 61.300 -0.023 0.000 1.091 214 I CB 1.760 39.745 38.000 -0.026 0.000 1.242 214 I HN 0.547 nan 8.210 nan 0.000 0.439 215 N N 4.908 123.593 118.700 -0.026 0.000 2.430 215 N HA 0.183 4.923 4.740 -0.000 0.000 0.265 215 N C 0.561 176.069 175.510 -0.002 0.000 1.100 215 N CA -0.462 52.571 53.050 -0.027 0.000 0.961 215 N CB 0.827 39.279 38.487 -0.059 0.000 1.075 215 N HN 0.510 nan 8.380 nan 0.000 0.478 216 L N 2.390 123.624 121.223 0.020 0.000 2.610 216 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 216 L C -0.190 176.723 176.870 0.070 0.000 1.149 216 L CA 0.612 55.486 54.840 0.056 0.000 0.872 216 L CB -0.933 41.164 42.059 0.064 0.000 0.992 216 L HN 0.615 nan 8.230 nan 0.000 0.447 217 D N 0.615 121.023 120.400 0.013 0.000 2.458 217 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 217 D C -1.503 174.735 176.300 -0.103 0.000 1.146 217 D CA -0.616 53.363 54.000 -0.036 0.000 0.877 217 D CB 0.707 41.479 40.800 -0.046 0.000 1.176 217 D HN 0.065 nan 8.370 nan 0.000 0.461 218 P HA 0.083 nan 4.420 nan 0.000 0.263 218 P C 0.170 177.345 177.300 -0.210 0.000 1.448 218 P CA 0.080 63.069 63.100 -0.184 0.000 0.983 218 P CB 0.085 31.692 31.700 -0.154 0.000 1.481 219 Y N -0.140 120.038 120.300 -0.204 0.000 2.242 219 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 219 Y C 1.173 176.999 175.900 -0.122 0.000 1.137 219 Y CA 0.964 58.782 58.100 -0.471 0.000 1.181 219 Y CB 0.110 38.215 38.460 -0.592 0.000 0.989 219 Y HN -0.011 nan 8.280 nan 0.000 0.527 220 D N -0.174 120.290 120.400 0.106 0.000 2.386 220 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 220 D C -0.438 175.930 176.300 0.112 0.000 1.336 220 D CA -0.336 53.749 54.000 0.142 0.000 0.976 220 D CB 0.957 41.856 40.800 0.164 0.000 1.257 220 D HN 0.335 nan 8.370 nan 0.000 0.570 221 K N 1.613 122.068 120.400 0.092 0.000 2.632 221 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 221 K C 0.071 176.675 176.600 0.008 0.000 1.023 221 K CA 0.501 56.812 56.287 0.039 0.000 1.098 221 K CB 0.671 33.190 32.500 0.032 0.000 0.862 221 K HN 0.118 nan 8.250 nan 0.000 0.504 222 D N -0.320 120.087 120.400 0.012 0.000 2.680 222 D HA 0.060 4.700 4.640 -0.000 0.000 0.295 222 D C -0.054 176.108 176.300 -0.230 0.000 1.097 222 D CA 0.325 54.235 54.000 -0.149 0.000 0.952 222 D CB 0.266 40.903 40.800 -0.273 0.000 1.491 222 D HN 0.243 nan 8.370 nan 0.000 0.486 223 H N 0.164 119.239 119.070 0.010 0.000 2.508 223 H HA 0.699 5.255 4.556 -0.000 0.000 0.344 223 H C -0.261 175.059 175.328 -0.014 0.000 1.192 223 H CA -0.452 55.596 56.048 -0.000 0.000 1.290 223 H CB 1.638 31.405 29.762 0.008 0.000 1.571 223 H HN 0.024 nan 8.280 nan 0.000 0.555 224 A N 1.188 124.069 122.820 0.102 0.000 2.539 224 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 224 A C -1.153 176.434 177.584 0.005 0.000 1.073 224 A CA -0.623 51.433 52.037 0.032 0.000 0.700 224 A CB 1.084 20.083 19.000 -0.003 0.000 1.296 224 A HN 0.598 nan 8.150 nan 0.000 0.405 225 I N 0.999 121.556 120.570 -0.022 0.000 2.441 225 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 225 I C -0.844 175.239 176.117 -0.056 0.000 0.994 225 I CA -0.958 60.306 61.300 -0.059 0.000 1.144 225 I CB 2.111 40.071 38.000 -0.067 0.000 1.314 225 I HN 0.292 nan 8.210 nan 0.000 0.445 226 V N 6.682 126.550 119.914 -0.078 0.000 2.350 226 V HA 0.269 4.389 4.120 -0.000 0.000 0.285 226 V C -0.288 175.766 176.094 -0.067 0.000 1.014 226 V CA -0.629 61.633 62.300 -0.063 0.000 0.831 226 V CB 1.542 33.324 31.823 -0.068 0.000 1.000 226 V HN 0.407 nan 8.190 nan 0.000 0.433 227 L N 5.676 126.881 121.223 -0.031 0.000 2.319 227 L HA 0.610 4.950 4.340 -0.000 0.000 0.280 227 L C 0.195 177.078 176.870 0.022 0.000 1.099 227 L CA 1.167 56.005 54.840 -0.004 0.000 0.828 227 L CB 1.139 43.207 42.059 0.016 0.000 1.150 227 L HN 0.683 nan 8.230 nan 0.000 0.442 228 S N 4.481 120.212 115.700 0.052 0.000 2.541 228 S HA 0.542 5.012 4.470 -0.000 0.000 0.280 228 S C -0.993 173.758 174.600 0.251 0.000 1.112 228 S CA -0.972 57.308 58.200 0.133 0.000 0.925 228 S CB 1.812 65.045 63.200 0.056 0.000 1.067 228 S HN 0.450 nan 8.310 nan 0.000 0.479 229 K N 1.808 122.371 120.400 0.271 0.000 2.185 229 K HA 0.324 4.644 4.320 -0.000 0.000 0.269 229 K C -1.459 175.302 176.600 0.269 0.000 0.987 229 K CA -0.497 55.935 56.287 0.242 0.000 0.865 229 K CB 1.346 33.921 32.500 0.125 0.000 1.090 229 K HN 0.720 nan 8.250 nan 0.000 0.450 230 Y N 4.311 124.631 120.300 0.034 0.000 2.327 230 Y HA 0.089 4.639 4.550 -0.000 0.000 0.336 230 Y C 0.536 176.305 175.900 -0.219 0.000 1.035 230 Y CA -0.392 57.522 58.100 -0.311 0.000 1.165 230 Y CB 0.616 38.897 38.460 -0.298 0.000 1.181 230 Y HN 0.485 nan 8.280 nan 0.000 0.494 231 K N 0.000 119.916 120.400 -0.806 0.000 2.780 231 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 231 K CA 0.000 55.953 56.287 -0.556 0.000 0.838 231 K CB 0.000 32.242 32.500 -0.429 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543