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 1n7g_1_C DATA FIRST_RESID 28 DATA SEQUENCE RKIALITGIT GQDGSYLTEF LLGKGYEVHG LIRRSSNFNT QRINHIYIXX DATA SEQUENCE XXXXKALMKL HYADLTDASS LRRWIDVIKP DEVYNLAAQS HVAVSFEIPD DATA SEQUENCE YTADVVATGA LRLLEAVRSH TIDSGRTVKY YQAGSSEMFG STPPPQSETT DATA SEQUENCE PFHPRSPYAA SKCAAHWYTV NYREAYGLFA CNGILFNHES PRRGENFVTR DATA SEQUENCE KITRALGRIK VGLQTKLFLG NLQASRDWGF AGDYVEAMWL MLQQEKPDDY DATA SEQUENCE VVATEEGHTV EEFLDVSFGY LGLNWKDYVE IDQRYFRPAE VDNLQGDASK DATA SEQUENCE AKEVLGWKPQ VGFEKLVKMM VDEDLELAKR EKVLVDAGYM 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.251 176.300 -0.081 0.000 0.893 28 R CA 0.000 56.058 56.100 -0.069 0.000 0.921 28 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 29 K N 3.859 124.134 120.400 -0.208 0.000 2.414 29 K HA 0.206 4.528 4.320 0.003 0.000 0.272 29 K C -0.042 176.565 176.600 0.011 0.000 0.993 29 K CA 0.399 56.565 56.287 -0.201 0.000 0.964 29 K CB 0.553 32.682 32.500 -0.618 0.000 0.925 29 K HN 0.378 nan 8.250 nan 0.000 0.487 30 I N 1.926 122.596 120.570 0.167 0.000 2.418 30 I HA 0.291 4.463 4.170 0.003 0.000 0.287 30 I C -0.461 175.867 176.117 0.352 0.000 1.008 30 I CA -0.720 60.743 61.300 0.273 0.000 1.104 30 I CB 1.885 40.011 38.000 0.210 0.000 1.264 30 I HN 0.565 nan 8.210 nan 0.000 0.438 31 A N 6.736 129.800 122.820 0.407 0.000 2.330 31 A HA 0.774 5.096 4.320 0.003 0.000 0.327 31 A C -1.165 176.588 177.584 0.282 0.000 1.155 31 A CA -0.496 51.754 52.037 0.355 0.000 0.803 31 A CB 1.440 20.620 19.000 0.300 0.000 1.208 31 A HN 0.597 nan 8.150 nan 0.000 0.477 32 L N 3.716 125.088 121.223 0.248 0.000 2.305 32 L HA 0.661 5.003 4.340 0.003 0.000 0.284 32 L C -0.990 175.993 176.870 0.190 0.000 1.013 32 L CA -0.258 54.703 54.840 0.202 0.000 0.819 32 L CB 0.647 42.792 42.059 0.143 0.000 1.227 32 L HN 0.568 nan 8.230 nan 0.000 0.417 33 I N 4.489 125.143 120.570 0.140 0.000 2.362 33 I HA 0.347 4.519 4.170 0.003 0.000 0.289 33 I C 0.225 176.383 176.117 0.068 0.000 0.994 33 I CA -0.574 60.791 61.300 0.108 0.000 1.158 33 I CB 1.864 39.878 38.000 0.023 0.000 1.315 33 I HN 0.677 nan 8.210 nan 0.000 0.451 34 T N 1.422 116.022 114.554 0.076 0.000 2.909 34 T HA 0.532 4.884 4.350 0.003 0.000 0.286 34 T C 0.933 175.666 174.700 0.055 0.000 1.002 34 T CA 0.061 62.197 62.100 0.061 0.000 1.074 34 T CB 1.589 70.497 68.868 0.066 0.000 0.984 34 T HN 1.062 nan 8.240 nan 0.000 0.495 35 G N 2.149 110.976 108.800 0.044 0.000 2.198 35 G HA2 -0.235 3.727 3.960 0.003 0.000 0.257 35 G HA3 -0.235 3.727 3.960 0.003 0.000 0.257 35 G C 0.477 175.385 174.900 0.013 0.000 1.042 35 G CA 0.248 45.373 45.100 0.042 0.000 0.791 35 G HN 1.007 nan 8.290 nan 0.000 0.502 36 I N 0.492 121.053 120.570 -0.016 0.000 2.614 36 I HA -0.116 4.056 4.170 0.003 0.000 0.258 36 I C 2.682 178.754 176.117 -0.076 0.000 1.189 36 I CA 2.186 63.452 61.300 -0.055 0.000 1.462 36 I CB 0.001 37.951 38.000 -0.084 0.000 1.092 36 I HN 0.431 nan 8.210 nan 0.000 0.442 37 T N -1.685 112.830 114.554 -0.065 0.000 3.055 37 T HA 0.129 4.481 4.350 0.003 0.000 0.265 37 T C 1.171 175.840 174.700 -0.052 0.000 1.111 37 T CA 0.349 62.400 62.100 -0.081 0.000 1.118 37 T CB -0.788 68.031 68.868 -0.083 0.000 0.909 37 T HN 0.357 nan 8.240 nan 0.000 0.501 38 G N 0.287 109.077 108.800 -0.017 0.000 2.653 38 G HA2 0.289 4.251 3.960 0.003 0.000 0.265 38 G HA3 0.289 4.251 3.960 0.003 0.000 0.265 38 G C 0.547 175.448 174.900 0.002 0.000 1.237 38 G CA -0.143 44.964 45.100 0.011 0.000 0.946 38 G HN 0.377 nan 8.290 nan 0.000 0.522 39 Q N -0.851 118.962 119.800 0.022 0.000 1.956 39 Q HA -0.205 4.137 4.340 0.003 0.000 0.208 39 Q C 1.911 177.977 176.000 0.110 0.000 0.998 39 Q CA 2.405 58.238 55.803 0.051 0.000 0.855 39 Q CB -0.294 28.461 28.738 0.028 0.000 0.928 39 Q HN 0.582 nan 8.270 nan 0.000 0.418 40 D N -0.417 120.045 120.400 0.103 0.000 2.133 40 D HA -0.140 4.502 4.640 0.003 0.000 0.195 40 D C 1.724 178.053 176.300 0.048 0.000 0.997 40 D CA 1.434 55.505 54.000 0.118 0.000 0.840 40 D CB -0.772 40.105 40.800 0.128 0.000 0.947 40 D HN 0.563 nan 8.370 nan 0.000 0.452 41 G N 0.381 109.187 108.800 0.009 0.000 2.440 41 G HA2 -0.293 3.669 3.960 0.003 0.000 0.218 41 G HA3 -0.293 3.669 3.960 0.003 0.000 0.218 41 G C 1.743 176.593 174.900 -0.083 0.000 1.154 41 G CA 1.771 46.844 45.100 -0.044 0.000 0.767 41 G HN 0.451 nan 8.290 nan 0.000 0.552 42 S N -0.237 115.404 115.700 -0.098 0.000 2.355 42 S HA -0.115 4.356 4.470 0.003 0.000 0.222 42 S C 2.146 176.634 174.600 -0.187 0.000 1.031 42 S CA 1.332 59.426 58.200 -0.176 0.000 0.993 42 S CB -0.745 62.317 63.200 -0.230 0.000 0.859 42 S HN 0.460 nan 8.310 nan 0.000 0.453 43 Y N 1.341 121.602 120.300 -0.066 0.000 2.133 43 Y HA 0.018 4.570 4.550 0.003 0.000 0.287 43 Y C 2.560 178.408 175.900 -0.087 0.000 1.134 43 Y CA 1.039 59.097 58.100 -0.071 0.000 1.133 43 Y CB -0.563 37.818 38.460 -0.133 0.000 0.987 43 Y HN 0.260 nan 8.280 nan 0.000 0.502 44 L N -0.250 120.982 121.223 0.015 0.000 2.081 44 L HA -0.234 4.108 4.340 0.003 0.000 0.212 44 L C 2.134 178.928 176.870 -0.127 0.000 1.080 44 L CA 2.140 56.909 54.840 -0.118 0.000 0.754 44 L CB -1.045 40.854 42.059 -0.267 0.000 0.893 44 L HN 0.173 nan 8.230 nan 0.000 0.433 45 T N -0.603 113.871 114.554 -0.133 0.000 2.746 45 T HA -0.172 4.179 4.350 0.003 0.000 0.267 45 T C 1.669 176.287 174.700 -0.136 0.000 1.039 45 T CA 1.733 63.736 62.100 -0.161 0.000 1.142 45 T CB -0.190 68.566 68.868 -0.187 0.000 0.866 45 T HN 0.499 nan 8.240 nan 0.000 0.444 46 E N 0.282 120.430 120.200 -0.087 0.000 2.051 46 E HA -0.100 4.252 4.350 0.003 0.000 0.192 46 E C 1.901 178.479 176.600 -0.037 0.000 0.991 46 E CA 0.991 57.358 56.400 -0.055 0.000 0.799 46 E CB -0.307 29.403 29.700 0.016 0.000 0.748 46 E HN 0.423 nan 8.360 nan 0.000 0.449 47 F N 1.592 121.458 119.950 -0.140 0.000 2.095 47 F HA -0.210 4.319 4.527 0.003 0.000 0.298 47 F C 1.958 177.578 175.800 -0.300 0.000 1.104 47 F CA 1.418 59.299 58.000 -0.199 0.000 1.232 47 F CB -0.126 38.744 39.000 -0.216 0.000 0.987 47 F HN -0.078 nan 8.300 nan 0.000 0.475 48 L N -0.524 120.522 121.223 -0.294 0.000 2.093 48 L HA -0.213 4.129 4.340 0.003 0.000 0.208 48 L C 2.463 179.201 176.870 -0.220 0.000 1.085 48 L CA 0.898 55.459 54.840 -0.464 0.000 0.755 48 L CB -0.671 41.062 42.059 -0.542 0.000 0.904 48 L HN 0.224 nan 8.230 nan 0.000 0.435 49 L N -0.437 120.686 121.223 -0.168 0.000 2.083 49 L HA -0.125 4.217 4.340 0.003 0.000 0.209 49 L C 2.565 179.358 176.870 -0.128 0.000 1.083 49 L CA 1.288 56.068 54.840 -0.101 0.000 0.752 49 L CB -0.987 41.004 42.059 -0.113 0.000 0.899 49 L HN 0.319 nan 8.230 nan 0.000 0.433 50 G N -0.535 108.138 108.800 -0.211 0.000 2.498 50 G HA2 -0.181 3.781 3.960 0.003 0.000 0.219 50 G HA3 -0.181 3.781 3.960 0.003 0.000 0.219 50 G C 1.494 176.230 174.900 -0.273 0.000 1.119 50 G CA 0.344 45.304 45.100 -0.233 0.000 0.766 50 G HN 0.166 nan 8.290 nan 0.000 0.552 51 K N 0.087 120.310 120.400 -0.294 0.000 2.372 51 K HA 0.201 4.523 4.320 0.003 0.000 0.200 51 K C 1.447 178.021 176.600 -0.043 0.000 1.022 51 K CA 0.404 56.561 56.287 -0.216 0.000 1.125 51 K CB 0.585 32.912 32.500 -0.289 0.000 0.855 51 K HN 0.305 nan 8.250 nan 0.000 0.524 52 G N 1.389 110.169 108.800 -0.034 0.000 2.143 52 G HA2 -0.297 3.665 3.960 0.003 0.000 0.248 52 G HA3 -0.297 3.665 3.960 0.003 0.000 0.248 52 G C -0.183 174.715 174.900 -0.004 0.000 0.991 52 G CA -0.014 45.067 45.100 -0.032 0.000 0.689 52 G HN 0.242 nan 8.290 nan 0.000 0.522 53 Y N 0.332 120.587 120.300 -0.075 0.000 2.314 53 Y HA 0.461 5.013 4.550 0.003 0.000 0.334 53 Y C 0.985 176.870 175.900 -0.024 0.000 1.266 53 Y CA 0.029 58.116 58.100 -0.023 0.000 1.391 53 Y CB 0.744 39.197 38.460 -0.013 0.000 1.306 53 Y HN 0.253 nan 8.280 nan 0.000 0.558 54 E N 1.747 122.063 120.200 0.193 0.000 2.081 54 E HA 0.454 4.805 4.350 0.003 0.000 0.276 54 E C -1.773 174.908 176.600 0.135 0.000 0.950 54 E CA -0.480 55.983 56.400 0.105 0.000 0.776 54 E CB 0.665 30.440 29.700 0.125 0.000 1.094 54 E HN 0.401 nan 8.360 nan 0.000 0.402 55 V N 5.732 125.643 119.914 -0.004 0.000 2.394 55 V HA 0.269 4.391 4.120 0.003 0.000 0.282 55 V C -0.198 175.802 176.094 -0.158 0.000 1.031 55 V CA -0.661 61.627 62.300 -0.019 0.000 0.881 55 V CB 1.244 33.020 31.823 -0.077 0.000 0.982 55 V HN 0.701 nan 8.190 nan 0.000 0.451 56 H N 2.687 121.780 119.070 0.038 0.000 2.495 56 H HA 0.661 5.218 4.556 0.003 0.000 0.348 56 H C 0.143 175.467 175.328 -0.005 0.000 1.113 56 H CA -0.185 55.886 56.048 0.037 0.000 1.195 56 H CB 2.479 32.339 29.762 0.163 0.000 1.521 56 H HN 0.831 nan 8.280 nan 0.000 0.509 57 G N 2.326 111.126 108.800 -0.000 0.000 2.524 57 G HA2 0.516 4.478 3.960 0.003 0.000 0.310 57 G HA3 0.516 4.478 3.960 0.003 0.000 0.310 57 G C -0.965 173.884 174.900 -0.086 0.000 1.279 57 G CA -0.699 44.374 45.100 -0.045 0.000 0.974 57 G HN 0.423 nan 8.290 nan 0.000 0.484 58 L N 2.049 123.244 121.223 -0.046 0.000 2.282 58 L HA 0.602 4.944 4.340 0.003 0.000 0.288 58 L C 0.095 176.935 176.870 -0.050 0.000 1.033 58 L CA -0.796 54.006 54.840 -0.063 0.000 0.807 58 L CB 1.398 43.470 42.059 0.021 0.000 1.209 58 L HN 0.555 nan 8.230 nan 0.000 0.423 59 I N -0.305 120.221 120.570 -0.074 0.000 2.740 59 I HA 0.598 4.770 4.170 0.003 0.000 0.303 59 I C -0.500 175.693 176.117 0.127 0.000 1.044 59 I CA -1.014 60.277 61.300 -0.016 0.000 1.064 59 I CB 2.025 39.965 38.000 -0.100 0.000 1.249 59 I HN 0.553 nan 8.210 nan 0.000 0.433 60 R N 2.964 123.549 120.500 0.142 0.000 2.459 60 R HA 0.390 4.731 4.340 0.003 0.000 0.281 60 R C -0.094 176.351 176.300 0.243 0.000 1.050 60 R CA -0.890 55.322 56.100 0.187 0.000 1.055 60 R CB 0.920 31.297 30.300 0.127 0.000 1.045 60 R HN 0.558 nan 8.270 nan 0.000 0.495 61 R N 1.706 122.316 120.500 0.184 0.000 2.438 61 R HA 0.118 4.460 4.340 0.003 0.000 0.287 61 R C -0.904 175.431 176.300 0.057 0.000 1.077 61 R CA 0.289 56.424 56.100 0.058 0.000 1.034 61 R CB 0.792 30.953 30.300 -0.232 0.000 0.993 61 R HN 0.877 nan 8.270 nan 0.000 0.459 62 S N 0.710 116.451 115.700 0.069 0.000 2.556 62 S HA 0.155 4.627 4.470 0.003 0.000 0.271 62 S C 0.592 175.222 174.600 0.050 0.000 1.135 62 S CA -0.308 57.922 58.200 0.050 0.000 0.858 62 S CB 1.596 64.829 63.200 0.055 0.000 1.114 62 S HN 0.578 nan 8.310 nan 0.000 0.468 63 S N 1.186 116.907 115.700 0.035 0.000 2.515 63 S HA 0.076 4.548 4.470 0.003 0.000 0.231 63 S C 0.505 175.141 174.600 0.060 0.000 0.987 63 S CA 0.276 58.497 58.200 0.036 0.000 0.936 63 S CB -0.697 62.515 63.200 0.021 0.000 0.766 63 S HN 0.664 nan 8.310 nan 0.000 0.528 64 N N 0.119 118.865 118.700 0.077 0.000 2.453 64 N HA 0.406 5.147 4.740 0.003 0.000 0.290 64 N C -1.281 174.334 175.510 0.176 0.000 1.250 64 N CA -0.790 52.329 53.050 0.116 0.000 0.815 64 N CB 0.854 39.399 38.487 0.096 0.000 1.381 64 N HN 0.204 nan 8.380 nan 0.000 0.510 65 F N 2.643 122.613 119.950 0.034 0.000 2.608 65 F HA 0.042 4.571 4.527 0.003 0.000 0.380 65 F C 1.201 177.025 175.800 0.040 0.000 1.083 65 F CA 0.001 58.025 58.000 0.039 0.000 1.266 65 F CB 0.214 39.234 39.000 0.033 0.000 1.076 65 F HN 0.471 nan 8.300 nan 0.000 0.574 66 N N 1.794 120.281 118.700 -0.355 0.000 2.167 66 N HA -0.014 4.728 4.740 0.003 0.000 0.234 66 N C -0.036 175.209 175.510 -0.442 0.000 1.312 66 N CA 0.466 53.328 53.050 -0.312 0.000 0.861 66 N CB -0.429 37.998 38.487 -0.101 0.000 1.217 66 N HN 0.505 nan 8.380 nan 0.000 0.504 67 T N -2.335 111.718 114.554 -0.835 0.000 3.269 67 T HA 0.248 4.600 4.350 0.003 0.000 0.269 67 T C 0.888 175.253 174.700 -0.558 0.000 0.993 67 T CA -0.273 61.493 62.100 -0.557 0.000 0.909 67 T CB 0.586 69.262 68.868 -0.321 0.000 1.115 67 T HN -0.195 nan 8.240 nan 0.000 0.543 68 Q N 1.695 121.137 119.800 -0.597 0.000 2.112 68 Q HA -0.012 4.330 4.340 0.003 0.000 0.206 68 Q C 2.355 178.336 176.000 -0.033 0.000 0.987 68 Q CA 1.696 57.391 55.803 -0.180 0.000 0.858 68 Q CB -0.258 28.445 28.738 -0.060 0.000 0.905 68 Q HN 0.539 nan 8.270 nan 0.000 0.420 69 R N -0.026 120.427 120.500 -0.078 0.000 2.193 69 R HA 0.056 4.398 4.340 0.003 0.000 0.213 69 R C 1.753 178.066 176.300 0.022 0.000 1.055 69 R CA 1.203 57.279 56.100 -0.040 0.000 0.995 69 R CB -0.037 30.212 30.300 -0.084 0.000 0.893 69 R HN 0.464 nan 8.270 nan 0.000 0.459 70 I N -3.460 117.071 120.570 -0.065 0.000 4.154 70 I HA 0.127 4.299 4.170 0.003 0.000 0.334 70 I C 1.559 177.509 176.117 -0.278 0.000 1.371 70 I CA -0.116 61.060 61.300 -0.207 0.000 1.110 70 I CB -0.035 37.794 38.000 -0.284 0.000 1.085 70 I HN -0.082 nan 8.210 nan 0.000 0.398 71 N N 3.171 121.861 118.700 -0.017 0.000 2.205 71 N HA -0.288 4.454 4.740 0.003 0.000 0.186 71 N C 1.973 177.559 175.510 0.128 0.000 1.015 71 N CA 2.145 55.289 53.050 0.156 0.000 0.862 71 N CB -0.341 38.377 38.487 0.386 0.000 0.986 71 N HN 0.709 nan 8.380 nan 0.000 0.429 72 H N 0.176 119.252 119.070 0.011 0.000 2.462 72 H HA 0.008 4.566 4.556 0.003 0.000 0.292 72 H C 2.097 177.394 175.328 -0.052 0.000 1.049 72 H CA 0.453 56.506 56.048 0.008 0.000 1.334 72 H CB -0.742 29.011 29.762 -0.014 0.000 1.404 72 H HN 0.252 nan 8.280 nan 0.000 0.544 73 I N 0.755 120.763 120.570 -0.936 0.000 2.800 73 I HA -0.274 3.898 4.170 0.003 0.000 0.266 73 I C 1.596 177.470 176.117 -0.406 0.000 1.249 73 I CA 0.906 61.769 61.300 -0.730 0.000 1.458 73 I CB -0.413 37.141 38.000 -0.743 0.000 1.093 73 I HN 0.101 nan 8.210 nan 0.000 0.466 74 Y N 0.711 120.909 120.300 -0.170 0.000 2.206 74 Y HA 0.026 4.578 4.550 0.003 0.000 0.292 74 Y C 1.839 177.701 175.900 -0.064 0.000 1.123 74 Y CA 0.580 58.621 58.100 -0.099 0.000 1.142 74 Y CB -0.878 37.542 38.460 -0.066 0.000 1.006 74 Y HN 0.015 nan 8.280 nan 0.000 0.518 83 A N 0.706 123.531 122.820 0.009 0.000 3.208 83 A HA 0.599 4.921 4.320 0.003 0.000 0.252 83 A C 0.175 177.733 177.584 -0.043 0.000 1.225 83 A CA -0.136 51.901 52.037 -0.001 0.000 0.980 83 A CB -0.401 18.598 19.000 -0.002 0.000 1.414 83 A HN 0.339 nan 8.150 nan 0.000 0.721 84 L N 0.163 121.352 121.223 -0.058 0.000 2.607 84 L HA 0.408 4.750 4.340 0.003 0.000 0.228 84 L C 0.622 177.404 176.870 -0.145 0.000 1.123 84 L CA 0.544 55.336 54.840 -0.081 0.000 0.890 84 L CB 0.243 42.270 42.059 -0.053 0.000 1.103 84 L HN 0.703 nan 8.230 nan 0.000 0.468 85 M N 0.977 120.475 119.600 -0.170 0.000 2.067 85 M HA 0.352 4.834 4.480 0.003 0.000 0.286 85 M C -1.513 174.640 176.300 -0.246 0.000 0.922 85 M CA -0.510 54.649 55.300 -0.236 0.000 0.937 85 M CB 1.064 33.499 32.600 -0.274 0.000 1.550 85 M HN -0.221 nan 8.290 nan 0.000 0.433 86 K N 5.593 125.757 120.400 -0.392 0.000 2.244 86 K HA 0.631 4.953 4.320 0.003 0.000 0.260 86 K C -1.189 175.073 176.600 -0.564 0.000 0.951 86 K CA -0.451 55.583 56.287 -0.421 0.000 0.826 86 K CB 2.158 34.412 32.500 -0.411 0.000 1.108 86 K HN 0.770 nan 8.250 nan 0.000 0.433 87 L N 3.729 124.573 121.223 -0.631 0.000 2.317 87 L HA 0.455 4.797 4.340 0.003 0.000 0.281 87 L C -0.057 176.191 176.870 -1.037 0.000 1.024 87 L CA -0.772 53.669 54.840 -0.665 0.000 0.810 87 L CB 1.134 42.954 42.059 -0.398 0.000 1.240 87 L HN 0.452 nan 8.230 nan 0.000 0.427 88 H N 1.639 120.359 119.070 -0.585 0.000 2.717 88 H HA 0.296 4.854 4.556 0.003 0.000 0.366 88 H C -1.272 173.658 175.328 -0.664 0.000 1.132 88 H CA -0.621 54.855 56.048 -0.954 0.000 1.180 88 H CB 1.642 30.269 29.762 -1.892 0.000 1.678 88 H HN 0.420 nan 8.280 nan 0.000 0.537 89 Y N 0.936 121.148 120.300 -0.146 0.000 2.402 89 Y HA 0.433 4.985 4.550 0.003 0.000 0.333 89 Y C 0.698 176.729 175.900 0.218 0.000 1.076 89 Y CA 0.066 58.205 58.100 0.065 0.000 1.299 89 Y CB 0.788 39.340 38.460 0.154 0.000 1.197 89 Y HN 0.733 nan 8.280 nan 0.000 0.517 90 A N 2.606 125.626 122.820 0.332 0.000 2.536 90 A HA 0.609 4.931 4.320 0.003 0.000 0.293 90 A C -1.923 175.788 177.584 0.211 0.000 1.119 90 A CA -0.732 51.491 52.037 0.310 0.000 0.654 90 A CB 2.064 21.254 19.000 0.317 0.000 1.291 90 A HN 0.575 nan 8.150 nan 0.000 0.439 91 D N -0.760 119.745 120.400 0.176 0.000 2.886 91 D HA 0.314 4.956 4.640 0.003 0.000 0.216 91 D C -0.400 175.963 176.300 0.105 0.000 1.256 91 D CA -0.487 53.595 54.000 0.136 0.000 0.844 91 D CB 1.890 42.770 40.800 0.134 0.000 1.669 91 D HN 0.240 nan 8.370 nan 0.000 0.513 92 L N 2.304 123.575 121.223 0.081 0.000 2.549 92 L HA -0.048 4.294 4.340 0.003 0.000 0.230 92 L C 2.301 179.182 176.870 0.018 0.000 1.162 92 L CA 1.738 56.606 54.840 0.047 0.000 0.834 92 L CB -0.474 41.602 42.059 0.028 0.000 0.947 92 L HN 0.595 nan 8.230 nan 0.000 0.452 93 T N -5.628 108.942 114.554 0.027 0.000 3.086 93 T HA 0.078 4.430 4.350 0.003 0.000 0.250 93 T C 0.507 175.227 174.700 0.034 0.000 1.074 93 T CA -0.241 61.866 62.100 0.012 0.000 0.988 93 T CB -0.119 68.762 68.868 0.022 0.000 0.988 93 T HN 0.055 nan 8.240 nan 0.000 0.530 94 D N 0.825 121.256 120.400 0.052 0.000 2.438 94 D HA 0.627 5.269 4.640 0.003 0.000 0.257 94 D C 1.155 177.485 176.300 0.050 0.000 1.148 94 D CA -0.428 53.605 54.000 0.055 0.000 0.902 94 D CB 1.173 42.020 40.800 0.079 0.000 1.062 94 D HN 0.118 nan 8.370 nan 0.000 0.518 95 A N 2.428 125.265 122.820 0.028 0.000 1.908 95 A HA -0.166 4.156 4.320 0.003 0.000 0.218 95 A C 2.129 179.724 177.584 0.018 0.000 1.181 95 A CA 1.713 53.761 52.037 0.019 0.000 0.627 95 A CB -0.233 18.767 19.000 0.002 0.000 0.818 95 A HN 0.520 nan 8.150 nan 0.000 0.445 96 S N 0.427 116.134 115.700 0.012 0.000 2.368 96 S HA -0.184 4.288 4.470 0.003 0.000 0.225 96 S C 2.348 176.941 174.600 -0.012 0.000 1.030 96 S CA 1.737 59.931 58.200 -0.009 0.000 0.999 96 S CB -0.541 62.651 63.200 -0.014 0.000 0.844 96 S HN 0.941 nan 8.310 nan 0.000 0.459 97 S N 2.129 117.853 115.700 0.040 0.000 2.399 97 S HA -0.018 4.454 4.470 0.003 0.000 0.231 97 S C 1.800 176.500 174.600 0.167 0.000 1.022 97 S CA 0.849 59.112 58.200 0.105 0.000 0.983 97 S CB -0.712 62.609 63.200 0.201 0.000 0.803 97 S HN 0.440 nan 8.310 nan 0.000 0.480 98 L N 0.511 121.809 121.223 0.126 0.000 2.023 98 L HA 0.060 4.402 4.340 0.003 0.000 0.205 98 L C 3.082 179.995 176.870 0.072 0.000 1.073 98 L CA 1.500 56.421 54.840 0.135 0.000 0.745 98 L CB -0.587 41.528 42.059 0.093 0.000 0.900 98 L HN 0.299 nan 8.230 nan 0.000 0.435 99 R N 0.886 121.393 120.500 0.012 0.000 2.096 99 R HA -0.186 4.156 4.340 0.003 0.000 0.235 99 R C 2.325 178.567 176.300 -0.098 0.000 1.127 99 R CA 1.550 57.632 56.100 -0.030 0.000 0.968 99 R CB -0.502 29.784 30.300 -0.024 0.000 0.861 99 R HN 0.182 nan 8.270 nan 0.000 0.440 100 R N -0.855 119.547 120.500 -0.164 0.000 2.094 100 R HA -0.187 4.155 4.340 0.003 0.000 0.239 100 R C 1.808 177.840 176.300 -0.448 0.000 1.137 100 R CA 2.338 58.220 56.100 -0.364 0.000 0.943 100 R CB -0.597 29.376 30.300 -0.544 0.000 0.850 100 R HN 0.395 nan 8.270 nan 0.000 0.433 101 W N 0.078 121.309 121.300 -0.114 0.000 2.584 101 W HA 0.116 4.777 4.660 0.003 0.000 0.264 101 W C 1.916 178.298 176.519 -0.228 0.000 1.264 101 W CA -0.076 57.148 57.345 -0.202 0.000 1.306 101 W CB 0.049 29.398 29.460 -0.185 0.000 1.110 101 W HN 0.101 nan 8.180 nan 0.000 0.606 102 I N 0.225 120.776 120.570 -0.031 0.000 2.315 102 I HA -0.262 3.910 4.170 0.003 0.000 0.248 102 I C 1.835 177.714 176.117 -0.396 0.000 1.117 102 I CA 1.247 62.426 61.300 -0.202 0.000 1.404 102 I CB -0.384 37.487 38.000 -0.215 0.000 1.071 102 I HN -0.103 nan 8.210 nan 0.000 0.419 103 D N 0.439 120.672 120.400 -0.279 0.000 2.117 103 D HA -0.119 4.523 4.640 0.003 0.000 0.198 103 D C 2.356 178.593 176.300 -0.105 0.000 0.982 103 D CA 1.112 55.011 54.000 -0.168 0.000 0.828 103 D CB -0.207 40.549 40.800 -0.074 0.000 0.967 103 D HN 0.118 nan 8.370 nan 0.000 0.464 104 V N 1.098 120.935 119.914 -0.129 0.000 2.358 104 V HA -0.158 3.963 4.120 0.003 0.000 0.246 104 V C 2.415 178.462 176.094 -0.080 0.000 1.047 104 V CA 1.057 63.304 62.300 -0.088 0.000 1.035 104 V CB -0.188 31.574 31.823 -0.102 0.000 0.658 104 V HN 0.172 nan 8.190 nan 0.000 0.452 105 I N -1.000 119.488 120.570 -0.136 0.000 2.584 105 I HA -0.049 4.123 4.170 0.003 0.000 0.255 105 I C 0.878 176.929 176.117 -0.110 0.000 1.145 105 I CA 0.363 61.529 61.300 -0.223 0.000 1.462 105 I CB -0.215 37.570 38.000 -0.359 0.000 1.102 105 I HN 0.241 nan 8.210 nan 0.000 0.433 106 K N 0.883 121.226 120.400 -0.094 0.000 3.689 106 K HA -0.153 4.169 4.320 0.003 0.000 0.276 106 K C -2.322 174.312 176.600 0.057 0.000 0.932 106 K CA -0.235 56.066 56.287 0.024 0.000 0.758 106 K CB -1.496 31.062 32.500 0.097 0.000 1.500 106 K HN 0.312 nan 8.250 nan 0.000 0.448 107 P HA 0.055 nan 4.420 nan 0.000 0.274 107 P C -0.265 177.110 177.300 0.126 0.000 1.237 107 P CA -0.112 63.045 63.100 0.096 0.000 0.793 107 P CB 0.797 32.552 31.700 0.091 0.000 0.977 108 D N -0.057 120.430 120.400 0.144 0.000 2.338 108 D HA 0.064 4.706 4.640 0.003 0.000 0.208 108 D C 0.144 176.514 176.300 0.117 0.000 0.997 108 D CA 0.960 55.033 54.000 0.122 0.000 0.880 108 D CB 0.816 41.684 40.800 0.114 0.000 0.980 108 D HN 0.523 nan 8.370 nan 0.000 0.509 109 E N 0.448 120.745 120.200 0.163 0.000 2.292 109 E HA 0.498 4.850 4.350 0.003 0.000 0.272 109 E C -1.202 175.427 176.600 0.048 0.000 0.881 109 E CA -0.605 55.845 56.400 0.084 0.000 0.754 109 E CB 3.501 33.317 29.700 0.193 0.000 1.201 109 E HN -0.259 nan 8.360 nan 0.000 0.425 110 V N 3.072 122.909 119.914 -0.129 0.000 2.531 110 V HA 0.325 4.447 4.120 0.003 0.000 0.301 110 V C -1.446 174.396 176.094 -0.419 0.000 1.034 110 V CA -0.772 61.450 62.300 -0.129 0.000 0.865 110 V CB 0.886 32.690 31.823 -0.030 0.000 0.995 110 V HN 0.606 nan 8.190 nan 0.000 0.424 111 Y N 2.899 123.147 120.300 -0.087 0.000 2.388 111 Y HA 0.403 4.955 4.550 0.003 0.000 0.328 111 Y C 0.454 176.314 175.900 -0.067 0.000 0.963 111 Y CA -0.608 57.472 58.100 -0.034 0.000 1.240 111 Y CB 1.270 39.724 38.460 -0.009 0.000 1.118 111 Y HN 0.654 nan 8.280 nan 0.000 0.484 112 N N 4.324 122.987 118.700 -0.063 0.000 2.602 112 N HA 0.221 4.963 4.740 0.003 0.000 0.238 112 N C -0.174 175.389 175.510 0.088 0.000 1.084 112 N CA 0.125 53.156 53.050 -0.031 0.000 0.952 112 N CB 0.315 38.733 38.487 -0.116 0.000 1.244 112 N HN 0.745 nan 8.380 nan 0.000 0.512 113 L N 1.174 122.470 121.223 0.121 0.000 2.638 113 L HA 0.438 4.780 4.340 0.003 0.000 0.232 113 L C 0.896 177.828 176.870 0.103 0.000 1.099 113 L CA -0.382 54.538 54.840 0.134 0.000 0.883 113 L CB -0.105 42.030 42.059 0.126 0.000 1.136 113 L HN 0.418 nan 8.230 nan 0.000 0.492 114 A N 1.218 124.089 122.820 0.086 0.000 2.511 114 A HA 0.585 4.907 4.320 0.003 0.000 0.242 114 A C 0.318 177.958 177.584 0.093 0.000 1.069 114 A CA 0.716 52.804 52.037 0.085 0.000 0.763 114 A CB 0.042 19.087 19.000 0.075 0.000 1.001 114 A HN 0.353 nan 8.150 nan 0.000 0.498 115 A N 1.532 124.422 122.820 0.116 0.000 2.550 115 A HA 0.513 4.835 4.320 0.003 0.000 0.295 115 A C -0.852 176.843 177.584 0.186 0.000 1.001 115 A CA -0.540 51.582 52.037 0.141 0.000 0.660 115 A CB 0.532 19.638 19.000 0.176 0.000 1.308 115 A HN 0.872 nan 8.150 nan 0.000 0.426 116 Q N 1.445 121.374 119.800 0.215 0.000 2.472 116 Q HA 0.285 4.627 4.340 0.003 0.000 0.227 116 Q C 0.926 177.077 176.000 0.252 0.000 1.156 116 Q CA 0.563 56.519 55.803 0.254 0.000 0.924 116 Q CB 0.451 29.377 28.738 0.313 0.000 1.354 116 Q HN 1.127 nan 8.270 nan 0.000 0.525 117 S N 2.063 117.889 115.700 0.209 0.000 2.562 117 S HA 0.016 4.488 4.470 0.003 0.000 0.221 117 S C 0.632 175.171 174.600 -0.100 0.000 0.975 117 S CA -0.031 58.218 58.200 0.083 0.000 0.918 117 S CB -0.031 63.260 63.200 0.152 0.000 0.772 117 S HN 0.615 nan 8.310 nan 0.000 0.531 118 H N 1.518 120.567 119.070 -0.036 0.000 2.668 118 H HA 0.340 4.898 4.556 0.004 0.000 0.303 118 H C 1.101 176.334 175.328 -0.158 0.000 1.074 118 H CA -0.048 55.943 56.048 -0.095 0.000 1.406 118 H CB 1.587 31.217 29.762 -0.220 0.000 1.442 118 H HN 0.026 nan 8.280 nan 0.000 0.482 119 V N 5.261 124.975 119.914 -0.333 0.000 2.295 119 V HA -0.293 3.829 4.120 0.003 0.000 0.246 119 V C 2.576 178.807 176.094 0.229 0.000 1.049 119 V CA 2.108 64.341 62.300 -0.111 0.000 1.024 119 V CB -0.941 30.842 31.823 -0.065 0.000 0.648 119 V HN 0.870 nan 8.190 nan 0.000 0.447 120 A N -0.164 122.874 122.820 0.364 0.000 1.908 120 A HA -0.180 4.141 4.320 0.003 0.000 0.218 120 A C 2.352 180.181 177.584 0.408 0.000 1.181 120 A CA 2.198 54.518 52.037 0.472 0.000 0.627 120 A CB -0.760 18.480 19.000 0.401 0.000 0.818 120 A HN 0.361 nan 8.150 nan 0.000 0.445 121 V N 1.107 121.222 119.914 0.335 0.000 2.594 121 V HA -0.223 3.899 4.120 0.003 0.000 0.253 121 V C 2.896 179.092 176.094 0.171 0.000 1.069 121 V CA 2.151 64.546 62.300 0.160 0.000 1.082 121 V CB -0.949 30.908 31.823 0.057 0.000 0.680 121 V HN 0.833 nan 8.190 nan 0.000 0.469 122 S N 0.002 115.798 115.700 0.159 0.000 2.419 122 S HA -0.164 4.308 4.470 0.003 0.000 0.233 122 S C 1.795 176.399 174.600 0.008 0.000 1.016 122 S CA 1.332 59.571 58.200 0.065 0.000 0.974 122 S CB -0.739 62.468 63.200 0.011 0.000 0.786 122 S HN 0.517 nan 8.310 nan 0.000 0.492 123 F N 2.176 122.185 119.950 0.097 0.000 2.407 123 F HA 0.158 4.687 4.527 0.003 0.000 0.299 123 F C 2.691 178.527 175.800 0.059 0.000 1.097 123 F CA 0.913 58.959 58.000 0.076 0.000 1.422 123 F CB -0.163 38.878 39.000 0.069 0.000 1.067 123 F HN 0.280 nan 8.300 nan 0.000 0.539 124 E N 0.534 120.869 120.200 0.224 0.000 2.122 124 E HA 0.023 4.375 4.350 0.003 0.000 0.190 124 E C 0.979 177.638 176.600 0.098 0.000 0.977 124 E CA 0.918 57.396 56.400 0.130 0.000 0.820 124 E CB 0.054 29.804 29.700 0.084 0.000 0.770 124 E HN 0.445 nan 8.360 nan 0.000 0.462 125 I N -1.293 119.340 120.570 0.106 0.000 2.954 125 I HA 0.257 4.429 4.170 0.003 0.000 0.312 125 I C -2.161 174.038 176.117 0.136 0.000 1.391 125 I CA -1.901 59.468 61.300 0.115 0.000 0.906 125 I CB 1.004 39.073 38.000 0.116 0.000 2.079 125 I HN -0.230 nan 8.210 nan 0.000 0.618 126 P HA -0.146 nan 4.420 nan 0.000 0.215 126 P C 0.673 178.010 177.300 0.063 0.000 1.157 126 P CA 1.430 64.565 63.100 0.057 0.000 0.863 126 P CB 0.374 32.096 31.700 0.036 0.000 0.787 127 D N -0.756 119.692 120.400 0.079 0.000 2.092 127 D HA -0.209 4.433 4.640 0.003 0.000 0.193 127 D C 2.110 178.458 176.300 0.080 0.000 0.994 127 D CA 1.226 55.269 54.000 0.071 0.000 0.828 127 D CB -1.380 39.467 40.800 0.079 0.000 0.963 127 D HN 0.217 nan 8.370 nan 0.000 0.450 128 Y N 1.583 121.901 120.300 0.030 0.000 2.181 128 Y HA -0.241 4.311 4.550 0.004 0.000 0.288 128 Y C 2.374 178.299 175.900 0.042 0.000 1.146 128 Y CA 2.011 60.132 58.100 0.035 0.000 1.164 128 Y CB -0.536 37.946 38.460 0.035 0.000 0.982 128 Y HN -0.101 nan 8.280 nan 0.000 0.515 129 T N 0.731 115.332 114.554 0.079 0.000 2.684 129 T HA -0.245 4.107 4.350 0.003 0.000 0.267 129 T C 2.110 176.767 174.700 -0.072 0.000 1.036 129 T CA 1.705 63.821 62.100 0.027 0.000 1.148 129 T CB -0.862 68.078 68.868 0.121 0.000 0.863 129 T HN 0.510 nan 8.240 nan 0.000 0.436 130 A N 1.351 124.141 122.820 -0.050 0.000 1.933 130 A HA -0.154 4.168 4.320 0.003 0.000 0.218 130 A C 2.104 179.644 177.584 -0.074 0.000 1.175 130 A CA 2.042 54.046 52.037 -0.055 0.000 0.628 130 A CB -0.788 18.196 19.000 -0.026 0.000 0.814 130 A HN 0.485 nan 8.150 nan 0.000 0.444 131 D N -0.949 119.377 120.400 -0.123 0.000 2.178 131 D HA -0.077 4.564 4.640 0.003 0.000 0.202 131 D C 1.727 177.919 176.300 -0.179 0.000 0.974 131 D CA 1.342 55.260 54.000 -0.137 0.000 0.841 131 D CB 0.110 40.820 40.800 -0.149 0.000 0.953 131 D HN 0.193 nan 8.370 nan 0.000 0.478 132 V N -0.719 119.027 119.914 -0.280 0.000 2.426 132 V HA -0.071 4.051 4.120 0.003 0.000 0.242 132 V C 2.420 178.461 176.094 -0.089 0.000 1.036 132 V CA 0.759 62.928 62.300 -0.217 0.000 1.044 132 V CB 0.000 31.632 31.823 -0.319 0.000 0.688 132 V HN 0.071 nan 8.190 nan 0.000 0.462 133 V N 0.179 120.047 119.914 -0.077 0.000 2.379 133 V HA -0.079 4.043 4.120 0.003 0.000 0.245 133 V C 2.398 178.465 176.094 -0.045 0.000 1.044 133 V CA 1.953 64.219 62.300 -0.055 0.000 1.036 133 V CB -0.677 31.091 31.823 -0.092 0.000 0.664 133 V HN 0.516 nan 8.190 nan 0.000 0.453 134 A N -0.222 122.585 122.820 -0.021 0.000 1.896 134 A HA -0.035 4.286 4.320 0.003 0.000 0.213 134 A C 2.323 180.008 177.584 0.169 0.000 1.306 134 A CA 1.485 53.571 52.037 0.080 0.000 0.626 134 A CB -1.007 18.034 19.000 0.070 0.000 0.994 134 A HN 0.384 nan 8.150 nan 0.000 0.475 135 T N 0.313 114.915 114.554 0.081 0.000 2.867 135 T HA -0.012 4.340 4.350 0.003 0.000 0.268 135 T C 1.876 176.551 174.700 -0.041 0.000 1.057 135 T CA 1.324 63.421 62.100 -0.004 0.000 1.136 135 T CB -0.547 68.307 68.868 -0.024 0.000 0.874 135 T HN 0.555 nan 8.240 nan 0.000 0.466 136 G N 1.280 110.065 108.800 -0.027 0.000 2.418 136 G HA2 -0.077 3.885 3.960 0.003 0.000 0.217 136 G HA3 -0.077 3.885 3.960 0.003 0.000 0.217 136 G C 1.824 176.725 174.900 0.001 0.000 1.158 136 G CA 0.857 45.944 45.100 -0.021 0.000 0.771 136 G HN 0.578 nan 8.290 nan 0.000 0.545 137 A N 0.343 123.178 122.820 0.025 0.000 1.933 137 A HA 0.075 4.397 4.320 0.003 0.000 0.218 137 A C 2.340 179.911 177.584 -0.021 0.000 1.175 137 A CA 1.671 53.742 52.037 0.058 0.000 0.628 137 A CB -0.407 18.647 19.000 0.089 0.000 0.814 137 A HN 0.456 nan 8.150 nan 0.000 0.444 138 L N -0.058 121.103 121.223 -0.103 0.000 2.093 138 L HA -0.097 4.245 4.340 0.003 0.000 0.208 138 L C 2.382 179.096 176.870 -0.259 0.000 1.085 138 L CA 1.779 56.422 54.840 -0.328 0.000 0.755 138 L CB -0.600 41.095 42.059 -0.607 0.000 0.904 138 L HN 0.340 nan 8.230 nan 0.000 0.435 139 R N -0.995 119.420 120.500 -0.141 0.000 2.081 139 R HA -0.175 4.167 4.340 0.003 0.000 0.235 139 R C 2.178 178.445 176.300 -0.055 0.000 1.131 139 R CA 1.628 57.678 56.100 -0.084 0.000 0.960 139 R CB -0.755 29.522 30.300 -0.038 0.000 0.856 139 R HN 0.314 nan 8.270 nan 0.000 0.436 140 L N 1.185 122.400 121.223 -0.013 0.000 2.017 140 L HA -0.139 4.203 4.340 0.003 0.000 0.208 140 L C 2.079 178.954 176.870 0.008 0.000 1.073 140 L CA 1.568 56.450 54.840 0.070 0.000 0.745 140 L CB -0.474 41.696 42.059 0.186 0.000 0.894 140 L HN 0.127 nan 8.230 nan 0.000 0.432 141 L N -0.632 120.472 121.223 -0.199 0.000 1.990 141 L HA -0.260 4.082 4.340 0.003 0.000 0.213 141 L C 2.608 179.275 176.870 -0.337 0.000 1.072 141 L CA 1.771 56.275 54.840 -0.559 0.000 0.755 141 L CB -0.624 40.810 42.059 -1.042 0.000 0.889 141 L HN 0.332 nan 8.230 nan 0.000 0.432 142 E N 0.161 120.205 120.200 -0.258 0.000 2.153 142 E HA -0.186 4.166 4.350 0.003 0.000 0.194 142 E C 2.003 178.603 176.600 -0.001 0.000 0.988 142 E CA 1.389 57.782 56.400 -0.011 0.000 0.811 142 E CB -0.063 29.633 29.700 -0.007 0.000 0.746 142 E HN 0.401 nan 8.360 nan 0.000 0.466 143 A N -0.196 122.619 122.820 -0.009 0.000 1.929 143 A HA -0.058 4.264 4.320 0.003 0.000 0.216 143 A C 2.446 180.068 177.584 0.064 0.000 1.176 143 A CA 1.317 53.368 52.037 0.025 0.000 0.628 143 A CB -0.534 18.483 19.000 0.028 0.000 0.816 143 A HN 0.187 nan 8.150 nan 0.000 0.444 144 V N 0.157 120.111 119.914 0.067 0.000 2.307 144 V HA -0.225 3.896 4.120 0.003 0.000 0.245 144 V C 2.663 178.821 176.094 0.108 0.000 1.045 144 V CA 2.176 64.549 62.300 0.123 0.000 1.024 144 V CB -0.757 31.146 31.823 0.135 0.000 0.651 144 V HN 0.652 nan 8.190 nan 0.000 0.449 145 R N 0.028 120.552 120.500 0.040 0.000 2.081 145 R HA -0.160 4.182 4.340 0.003 0.000 0.235 145 R C 2.420 178.686 176.300 -0.057 0.000 1.131 145 R CA 1.978 58.056 56.100 -0.036 0.000 0.960 145 R CB -0.315 29.910 30.300 -0.126 0.000 0.856 145 R HN 0.500 nan 8.270 nan 0.000 0.436 146 S N -0.399 115.289 115.700 -0.020 0.000 2.383 146 S HA -0.164 4.308 4.470 0.003 0.000 0.227 146 S C 1.564 176.177 174.600 0.022 0.000 1.026 146 S CA 1.441 59.631 58.200 -0.017 0.000 0.981 146 S CB -0.400 62.800 63.200 -0.000 0.000 0.818 146 S HN 0.568 nan 8.310 nan 0.000 0.472 147 H N 1.893 120.949 119.070 -0.023 0.000 2.326 147 H HA -0.076 4.482 4.556 0.003 0.000 0.301 147 H C 2.351 177.673 175.328 -0.009 0.000 1.081 147 H CA 2.340 58.381 56.048 -0.011 0.000 1.334 147 H CB -0.742 29.024 29.762 0.006 0.000 1.385 147 H HN 0.430 nan 8.280 nan 0.000 0.504 148 T N -1.012 113.451 114.554 -0.151 0.000 2.788 148 T HA -0.104 4.247 4.350 0.003 0.000 0.268 148 T C 2.052 176.661 174.700 -0.151 0.000 1.044 148 T CA 1.359 63.346 62.100 -0.189 0.000 1.139 148 T CB -0.311 68.531 68.868 -0.044 0.000 0.867 148 T HN 0.243 nan 8.240 nan 0.000 0.454 149 I N 2.062 122.568 120.570 -0.108 0.000 2.439 149 I HA 0.011 4.183 4.170 0.003 0.000 0.251 149 I C 2.212 178.278 176.117 -0.085 0.000 1.139 149 I CA 1.217 62.467 61.300 -0.084 0.000 1.438 149 I CB -1.099 36.855 38.000 -0.077 0.000 1.085 149 I HN 0.332 nan 8.210 nan 0.000 0.427 150 D N 0.488 120.828 120.400 -0.100 0.000 2.213 150 D HA -0.098 4.543 4.640 0.003 0.000 0.205 150 D C 2.017 178.255 176.300 -0.104 0.000 0.961 150 D CA 1.149 55.101 54.000 -0.079 0.000 0.853 150 D CB 0.349 41.122 40.800 -0.045 0.000 0.967 150 D HN 0.240 nan 8.370 nan 0.000 0.496 151 S N -1.938 113.646 115.700 -0.193 0.000 2.559 151 S HA 0.349 4.820 4.470 0.003 0.000 0.226 151 S C 1.779 176.292 174.600 -0.145 0.000 1.000 151 S CA 0.391 58.482 58.200 -0.182 0.000 0.948 151 S CB 0.511 63.538 63.200 -0.288 0.000 0.870 151 S HN 0.338 nan 8.310 nan 0.000 0.497 152 G N 1.979 110.698 108.800 -0.134 0.000 2.196 152 G HA2 -0.321 3.640 3.960 0.003 0.000 0.268 152 G HA3 -0.321 3.640 3.960 0.003 0.000 0.268 152 G C 0.308 175.160 174.900 -0.079 0.000 0.975 152 G CA 0.478 45.528 45.100 -0.084 0.000 0.648 152 G HN 0.612 nan 8.290 nan 0.000 0.538 153 R N -0.159 120.262 120.500 -0.130 0.000 2.738 153 R HA 0.520 4.862 4.340 0.003 0.000 0.275 153 R C -0.155 176.125 176.300 -0.033 0.000 1.121 153 R CA 0.556 56.610 56.100 -0.076 0.000 1.207 153 R CB 0.310 30.560 30.300 -0.084 0.000 1.141 153 R HN 0.171 nan 8.270 nan 0.000 0.571 154 T N 0.846 115.410 114.554 0.018 0.000 2.824 154 T HA 0.445 4.797 4.350 0.003 0.000 0.282 154 T C -0.896 173.847 174.700 0.073 0.000 0.993 154 T CA -0.614 61.513 62.100 0.044 0.000 0.967 154 T CB 1.745 70.635 68.868 0.036 0.000 0.960 154 T HN 0.165 nan 8.240 nan 0.000 0.441 155 V N 3.393 123.367 119.914 0.100 0.000 2.789 155 V HA 0.506 4.628 4.120 0.003 0.000 0.311 155 V C -0.377 175.788 176.094 0.119 0.000 1.073 155 V CA -1.099 61.272 62.300 0.118 0.000 0.921 155 V CB 2.323 34.252 31.823 0.177 0.000 1.009 155 V HN 0.716 nan 8.190 nan 0.000 0.426 156 K N 2.661 123.095 120.400 0.056 0.000 2.138 156 K HA 0.583 4.905 4.320 0.003 0.000 0.263 156 K C -1.594 175.088 176.600 0.136 0.000 0.965 156 K CA -0.626 55.681 56.287 0.033 0.000 0.868 156 K CB 2.101 34.431 32.500 -0.283 0.000 1.083 156 K HN 0.704 nan 8.250 nan 0.000 0.443 157 Y N 2.080 122.437 120.300 0.095 0.000 2.391 157 Y HA 0.281 4.833 4.550 0.003 0.000 0.341 157 Y C -1.606 174.322 175.900 0.047 0.000 0.965 157 Y CA -1.064 57.054 58.100 0.031 0.000 1.067 157 Y CB 1.306 39.799 38.460 0.054 0.000 1.199 157 Y HN 0.584 nan 8.280 nan 0.000 0.450 158 Y N 5.472 125.528 120.300 -0.406 0.000 2.364 158 Y HA 0.503 5.054 4.550 0.003 0.000 0.340 158 Y C -1.206 174.533 175.900 -0.268 0.000 0.975 158 Y CA -0.714 57.245 58.100 -0.235 0.000 1.089 158 Y CB 1.476 39.760 38.460 -0.294 0.000 1.192 158 Y HN 0.661 nan 8.280 nan 0.000 0.454 159 Q N 4.787 124.117 119.800 -0.784 0.000 2.331 159 Q HA 0.661 5.003 4.340 0.003 0.000 0.267 159 Q C -1.435 174.123 176.000 -0.736 0.000 1.006 159 Q CA -0.687 54.823 55.803 -0.489 0.000 0.818 159 Q CB 1.703 30.349 28.738 -0.154 0.000 1.276 159 Q HN 0.803 nan 8.270 nan 0.000 0.450 160 A N 3.831 126.485 122.820 -0.276 0.000 2.797 160 A HA 0.578 4.900 4.320 0.003 0.000 0.296 160 A C 0.520 178.061 177.584 -0.071 0.000 1.580 160 A CA 0.272 52.289 52.037 -0.034 0.000 1.277 160 A CB -0.829 18.276 19.000 0.175 0.000 1.101 160 A HN 0.787 nan 8.150 nan 0.000 0.562 161 G N 0.595 109.323 108.800 -0.119 0.000 2.562 161 G HA2 0.485 4.447 3.960 0.003 0.000 0.275 161 G HA3 0.485 4.447 3.960 0.003 0.000 0.275 161 G C -0.001 174.826 174.900 -0.122 0.000 1.196 161 G CA 0.220 45.234 45.100 -0.143 0.000 0.908 161 G HN 0.974 nan 8.290 nan 0.000 0.524 162 S N -1.855 113.690 115.700 -0.258 0.000 2.549 162 S HA 0.420 4.891 4.470 0.003 0.000 0.280 162 S C 1.284 175.602 174.600 -0.470 0.000 1.109 162 S CA 0.248 58.307 58.200 -0.235 0.000 0.905 162 S CB 1.595 64.742 63.200 -0.090 0.000 1.081 162 S HN 1.118 nan 8.310 nan 0.000 0.477 163 S N 2.229 117.615 115.700 -0.523 0.000 2.500 163 S HA -0.077 4.394 4.470 0.003 0.000 0.239 163 S C 1.296 175.639 174.600 -0.429 0.000 0.989 163 S CA 1.219 58.959 58.200 -0.766 0.000 0.951 163 S CB -0.470 61.811 63.200 -1.533 0.000 0.759 163 S HN 0.769 nan 8.310 nan 0.000 0.523 164 E N 1.579 121.598 120.200 -0.301 0.000 2.333 164 E HA 0.024 4.376 4.350 0.003 0.000 0.198 164 E C 1.778 178.216 176.600 -0.270 0.000 1.007 164 E CA 0.959 57.270 56.400 -0.149 0.000 0.845 164 E CB -0.547 29.180 29.700 0.046 0.000 0.766 164 E HN 0.666 nan 8.360 nan 0.000 0.507 165 M N -1.118 118.127 119.600 -0.592 0.000 2.229 165 M HA -0.093 4.389 4.480 0.003 0.000 0.264 165 M C 1.392 177.373 176.300 -0.533 0.000 1.063 165 M CA 1.194 55.973 55.300 -0.868 0.000 1.114 165 M CB -0.283 31.301 32.600 -1.692 0.000 1.387 165 M HN 0.143 nan 8.290 nan 0.000 0.420 166 F N 0.407 120.304 119.950 -0.087 0.000 2.293 166 F HA 0.034 4.562 4.527 0.003 0.000 0.300 166 F C 2.117 177.981 175.800 0.106 0.000 1.086 166 F CA 0.429 58.511 58.000 0.138 0.000 1.375 166 F CB -0.953 38.111 39.000 0.105 0.000 1.045 166 F HN 0.345 nan 8.300 nan 0.000 0.516 167 G N 1.178 110.085 108.800 0.177 0.000 2.685 167 G HA2 -0.475 3.487 3.960 0.003 0.000 0.329 167 G HA3 -0.475 3.487 3.960 0.003 0.000 0.329 167 G C 1.245 176.238 174.900 0.154 0.000 1.271 167 G CA 1.162 46.356 45.100 0.158 0.000 1.003 167 G HN 0.481 nan 8.290 nan 0.000 0.549 168 S N -0.267 115.507 115.700 0.125 0.000 2.607 168 S HA 0.251 4.723 4.470 0.003 0.000 0.224 168 S C 1.062 175.663 174.600 0.002 0.000 0.969 168 S CA 1.494 59.703 58.200 0.015 0.000 0.927 168 S CB -0.256 62.872 63.200 -0.119 0.000 0.772 168 S HN 0.944 nan 8.310 nan 0.000 0.533 169 T N 5.867 120.474 114.554 0.088 0.000 2.902 169 T HA 0.232 4.584 4.350 0.003 0.000 0.301 169 T C -2.299 172.422 174.700 0.035 0.000 1.012 169 T CA -0.844 61.300 62.100 0.074 0.000 1.151 169 T CB 0.557 69.524 68.868 0.165 0.000 0.946 169 T HN 0.320 nan 8.240 nan 0.000 0.542 170 P HA 0.196 nan 4.420 nan 0.000 0.269 170 P C -2.599 174.675 177.300 -0.043 0.000 1.209 170 P CA -1.354 61.733 63.100 -0.021 0.000 0.776 170 P CB -0.011 31.672 31.700 -0.028 0.000 0.876 171 P HA 0.325 nan 4.420 nan 0.000 0.280 171 P C -2.278 174.976 177.300 -0.076 0.000 1.272 171 P CA -1.928 61.132 63.100 -0.067 0.000 0.819 171 P CB -0.617 31.055 31.700 -0.047 0.000 1.122 172 P HA 0.279 nan 4.420 nan 0.000 0.279 172 P C -0.870 176.330 177.300 -0.166 0.000 1.239 172 P CA -0.146 62.880 63.100 -0.123 0.000 0.789 172 P CB 0.635 32.261 31.700 -0.123 0.000 0.933 173 Q N 1.034 120.706 119.800 -0.212 0.000 2.257 173 Q HA 0.469 4.811 4.340 0.003 0.000 0.255 173 Q C 0.418 176.224 176.000 -0.324 0.000 0.920 173 Q CA -0.172 55.358 55.803 -0.455 0.000 0.927 173 Q CB 1.386 29.572 28.738 -0.920 0.000 1.229 173 Q HN 0.578 nan 8.270 nan 0.000 0.433 174 S N 0.733 116.264 115.700 -0.280 0.000 2.823 174 S HA 0.393 4.865 4.470 0.003 0.000 0.316 174 S C 0.323 174.969 174.600 0.076 0.000 1.116 174 S CA -0.812 57.356 58.200 -0.053 0.000 0.911 174 S CB 0.814 63.987 63.200 -0.045 0.000 1.276 174 S HN 0.493 nan 8.310 nan 0.000 0.565 175 E N 0.897 121.170 120.200 0.121 0.000 2.265 175 E HA -0.038 4.314 4.350 0.003 0.000 0.196 175 E C 1.705 178.347 176.600 0.071 0.000 0.996 175 E CA 1.727 58.211 56.400 0.141 0.000 0.832 175 E CB -0.466 29.269 29.700 0.059 0.000 0.756 175 E HN 0.833 nan 8.360 nan 0.000 0.491 176 T N -3.152 111.415 114.554 0.021 0.000 3.060 176 T HA 0.088 4.440 4.350 0.003 0.000 0.249 176 T C 0.838 175.519 174.700 -0.031 0.000 1.079 176 T CA -0.267 61.824 62.100 -0.014 0.000 1.013 176 T CB -0.043 68.814 68.868 -0.019 0.000 0.975 176 T HN -0.163 nan 8.240 nan 0.000 0.518 177 T N 5.668 120.207 114.554 -0.025 0.000 2.888 177 T HA 0.286 4.638 4.350 0.003 0.000 0.301 177 T C -2.311 172.415 174.700 0.043 0.000 1.001 177 T CA -0.840 61.228 62.100 -0.052 0.000 1.147 177 T CB 0.799 69.478 68.868 -0.315 0.000 0.931 177 T HN 0.304 nan 8.240 nan 0.000 0.541 178 P HA 0.226 nan 4.420 nan 0.000 0.271 178 P C -0.735 176.702 177.300 0.229 0.000 1.218 178 P CA -0.461 62.641 63.100 0.004 0.000 0.780 178 P CB 0.466 32.191 31.700 0.042 0.000 0.901 179 F N 1.051 121.111 119.950 0.183 0.000 2.371 179 F HA 0.326 4.855 4.527 0.003 0.000 0.329 179 F C 1.193 177.082 175.800 0.149 0.000 1.107 179 F CA -0.184 57.888 58.000 0.120 0.000 1.137 179 F CB 0.074 39.056 39.000 -0.030 0.000 1.214 179 F HN 0.497 nan 8.300 nan 0.000 0.536 180 H N 1.720 120.939 119.070 0.248 0.000 2.733 180 H HA 0.239 4.797 4.556 0.003 0.000 0.230 180 H C -2.773 172.604 175.328 0.081 0.000 1.402 180 H CA -1.569 54.563 56.048 0.140 0.000 1.464 180 H CB 0.617 30.453 29.762 0.124 0.000 1.877 180 H HN 0.237 nan 8.280 nan 0.000 0.593 181 P HA -0.032 nan 4.420 nan 0.000 0.264 181 P C 0.136 177.485 177.300 0.080 0.000 1.183 181 P CA -0.000 63.099 63.100 -0.001 0.000 0.763 181 P CB 1.106 32.740 31.700 -0.110 0.000 0.807 182 R N 0.684 121.249 120.500 0.109 0.000 2.472 182 R HA 0.212 4.554 4.340 0.003 0.000 0.279 182 R C 0.507 176.923 176.300 0.193 0.000 0.953 182 R CA 0.094 56.302 56.100 0.181 0.000 1.088 182 R CB 0.122 30.546 30.300 0.207 0.000 1.197 182 R HN 0.684 nan 8.270 nan 0.000 0.536 183 S N -1.725 113.979 115.700 0.007 0.000 2.570 183 S HA 0.428 4.899 4.470 0.003 0.000 0.270 183 S C -2.631 171.787 174.600 -0.304 0.000 1.149 183 S CA -1.174 56.826 58.200 -0.334 0.000 0.837 183 S CB 2.894 65.861 63.200 -0.389 0.000 1.124 183 S HN -0.311 nan 8.310 nan 0.000 0.465 184 P HA -0.118 nan 4.420 nan 0.000 0.216 184 P C 1.169 178.379 177.300 -0.150 0.000 1.150 184 P CA 1.142 64.110 63.100 -0.220 0.000 0.837 184 P CB -0.189 31.389 31.700 -0.203 0.000 0.786 185 Y N 0.815 120.969 120.300 -0.243 0.000 2.097 185 Y HA -0.254 4.299 4.550 0.004 0.000 0.282 185 Y C 2.320 178.121 175.900 -0.165 0.000 1.152 185 Y CA 1.949 59.955 58.100 -0.157 0.000 1.136 185 Y CB -1.101 37.286 38.460 -0.121 0.000 0.975 185 Y HN -0.115 nan 8.280 nan 0.000 0.498 186 A N 0.898 123.596 122.820 -0.202 0.000 1.883 186 A HA -0.159 4.163 4.320 0.003 0.000 0.217 186 A C 2.462 179.829 177.584 -0.363 0.000 1.186 186 A CA 2.280 54.133 52.037 -0.308 0.000 0.624 186 A CB -1.663 17.268 19.000 -0.115 0.000 0.822 186 A HN 0.698 nan 8.150 nan 0.000 0.444 187 A N -0.705 121.967 122.820 -0.247 0.000 1.908 187 A HA -0.088 4.234 4.320 0.003 0.000 0.218 187 A C 2.436 179.880 177.584 -0.233 0.000 1.181 187 A CA 2.154 54.068 52.037 -0.205 0.000 0.627 187 A CB -0.845 18.074 19.000 -0.135 0.000 0.818 187 A HN 0.462 nan 8.150 nan 0.000 0.445 188 S N -0.436 115.108 115.700 -0.259 0.000 2.383 188 S HA -0.086 4.386 4.470 0.003 0.000 0.227 188 S C 1.990 176.401 174.600 -0.314 0.000 1.026 188 S CA 1.154 59.211 58.200 -0.238 0.000 0.981 188 S CB -0.132 62.948 63.200 -0.201 0.000 0.818 188 S HN 0.451 nan 8.310 nan 0.000 0.472 189 K N 0.956 121.065 120.400 -0.486 0.000 2.148 189 K HA 0.064 4.386 4.320 0.003 0.000 0.204 189 K C 2.192 178.525 176.600 -0.445 0.000 1.050 189 K CA 0.627 56.615 56.287 -0.498 0.000 0.942 189 K CB -0.806 31.287 32.500 -0.678 0.000 0.724 189 K HN 0.391 nan 8.250 nan 0.000 0.446 190 C N 0.554 119.570 119.300 -0.472 0.000 2.425 190 C HA -0.047 4.415 4.460 0.003 0.000 0.277 190 C C 2.819 177.695 174.990 -0.189 0.000 1.280 190 C CA 0.739 59.498 59.018 -0.433 0.000 1.744 190 C CB -0.890 26.668 27.740 -0.304 0.000 1.989 190 C HN 0.486 nan 8.230 nan 0.000 0.491 191 A N 0.746 123.434 122.820 -0.220 0.000 1.873 191 A HA 0.076 4.398 4.320 0.003 0.000 0.215 191 A C 2.398 179.676 177.584 -0.511 0.000 1.186 191 A CA 2.043 53.856 52.037 -0.372 0.000 0.616 191 A CB -1.028 17.773 19.000 -0.333 0.000 0.823 191 A HN 0.554 nan 8.150 nan 0.000 0.442 192 A N -0.953 121.726 122.820 -0.235 0.000 1.940 192 A HA -0.206 4.115 4.320 0.003 0.000 0.219 192 A C 1.987 179.517 177.584 -0.091 0.000 1.176 192 A CA 2.212 54.217 52.037 -0.054 0.000 0.631 192 A CB -0.922 18.049 19.000 -0.048 0.000 0.814 192 A HN 0.804 nan 8.150 nan 0.000 0.446 193 H N -2.108 116.784 119.070 -0.296 0.000 2.290 193 H HA -0.209 4.349 4.556 0.003 0.000 0.298 193 H C 1.856 176.977 175.328 -0.345 0.000 1.087 193 H CA 2.412 58.230 56.048 -0.384 0.000 1.291 193 H CB -0.327 29.086 29.762 -0.582 0.000 1.369 193 H HN 0.679 nan 8.280 nan 0.000 0.492 194 W N -0.485 120.799 121.300 -0.027 0.000 2.402 194 W HA -0.120 4.542 4.660 0.003 0.000 0.286 194 W C 1.987 178.490 176.519 -0.027 0.000 1.221 194 W CA 0.780 58.092 57.345 -0.057 0.000 1.257 194 W CB -0.288 29.120 29.460 -0.086 0.000 1.120 194 W HN 0.262 nan 8.180 nan 0.000 0.551 195 Y N -0.066 120.349 120.300 0.191 0.000 2.181 195 Y HA -0.274 4.277 4.550 0.003 0.000 0.288 195 Y C 2.591 178.518 175.900 0.045 0.000 1.146 195 Y CA 1.239 59.404 58.100 0.108 0.000 1.164 195 Y CB -0.820 37.632 38.460 -0.014 0.000 0.982 195 Y HN -0.192 nan 8.280 nan 0.000 0.515 196 T N -0.415 114.188 114.554 0.082 0.000 2.708 196 T HA -0.172 4.179 4.350 0.003 0.000 0.266 196 T C 2.001 176.697 174.700 -0.006 0.000 1.037 196 T CA 1.500 63.571 62.100 -0.049 0.000 1.146 196 T CB -0.684 68.110 68.868 -0.123 0.000 0.865 196 T HN 0.090 nan 8.240 nan 0.000 0.435 197 V N 2.416 122.296 119.914 -0.056 0.000 2.407 197 V HA -0.186 3.936 4.120 0.003 0.000 0.248 197 V C 2.432 178.608 176.094 0.136 0.000 1.055 197 V CA 1.574 63.870 62.300 -0.008 0.000 1.049 197 V CB -0.725 31.102 31.823 0.008 0.000 0.662 197 V HN 0.602 nan 8.190 nan 0.000 0.455 198 N N -0.910 117.935 118.700 0.241 0.000 2.166 198 N HA -0.205 4.537 4.740 0.003 0.000 0.186 198 N C 1.953 177.576 175.510 0.188 0.000 1.019 198 N CA 1.353 54.534 53.050 0.219 0.000 0.856 198 N CB -0.099 38.564 38.487 0.292 0.000 0.993 198 N HN 0.483 nan 8.380 nan 0.000 0.426 199 Y N 1.400 121.748 120.300 0.079 0.000 2.314 199 Y HA -0.027 4.525 4.550 0.003 0.000 0.293 199 Y C 2.658 178.614 175.900 0.093 0.000 1.129 199 Y CA 0.917 59.105 58.100 0.147 0.000 1.201 199 Y CB -0.366 38.136 38.460 0.069 0.000 0.999 199 Y HN 0.068 nan 8.280 nan 0.000 0.541 200 R N 0.614 121.205 120.500 0.151 0.000 2.062 200 R HA -0.159 4.183 4.340 0.003 0.000 0.231 200 R C 1.867 178.171 176.300 0.007 0.000 1.136 200 R CA 2.009 58.140 56.100 0.052 0.000 0.948 200 R CB -0.192 30.099 30.300 -0.016 0.000 0.845 200 R HN 0.354 nan 8.270 nan 0.000 0.430 201 E N -0.241 119.954 120.200 -0.008 0.000 2.107 201 E HA -0.116 4.236 4.350 0.003 0.000 0.191 201 E C 1.879 178.411 176.600 -0.113 0.000 0.982 201 E CA 1.014 57.387 56.400 -0.046 0.000 0.809 201 E CB 0.015 29.702 29.700 -0.023 0.000 0.756 201 E HN 0.492 nan 8.360 nan 0.000 0.459 202 A N 0.335 123.035 122.820 -0.199 0.000 1.903 202 A HA -0.071 4.251 4.320 0.003 0.000 0.213 202 A C 1.315 178.570 177.584 -0.548 0.000 1.185 202 A CA 0.889 52.655 52.037 -0.452 0.000 0.628 202 A CB -0.311 18.255 19.000 -0.722 0.000 0.830 202 A HN 0.262 nan 8.150 nan 0.000 0.446 203 Y N -1.189 119.028 120.300 -0.139 0.000 2.481 203 Y HA 0.398 4.950 4.550 0.003 0.000 0.247 203 Y C 1.659 177.528 175.900 -0.051 0.000 1.151 203 Y CA 0.079 58.110 58.100 -0.115 0.000 1.238 203 Y CB 0.359 38.719 38.460 -0.167 0.000 1.179 203 Y HN 0.408 nan 8.280 nan 0.000 0.524 204 G N 1.246 110.085 108.800 0.066 0.000 2.168 204 G HA2 -0.337 3.624 3.960 0.003 0.000 0.257 204 G HA3 -0.337 3.624 3.960 0.003 0.000 0.257 204 G C -0.021 174.935 174.900 0.093 0.000 0.997 204 G CA 0.190 45.322 45.100 0.054 0.000 0.708 204 G HN 0.281 nan 8.290 nan 0.000 0.520 205 L N 0.156 121.458 121.223 0.131 0.000 2.456 205 L HA 0.627 4.969 4.340 0.003 0.000 0.272 205 L C 0.523 177.486 176.870 0.154 0.000 1.189 205 L CA -0.816 54.117 54.840 0.156 0.000 0.846 205 L CB 0.244 42.404 42.059 0.168 0.000 1.111 205 L HN 0.156 nan 8.230 nan 0.000 0.475 206 F N 5.828 125.823 119.950 0.076 0.000 2.600 206 F HA 0.519 5.048 4.527 0.003 0.000 0.345 206 F C 0.217 176.079 175.800 0.102 0.000 1.271 206 F CA -0.297 57.749 58.000 0.077 0.000 1.138 206 F CB -0.399 38.644 39.000 0.071 0.000 1.449 206 F HN 0.585 nan 8.300 nan 0.000 0.645 207 A N 5.072 127.976 122.820 0.140 0.000 2.319 207 A HA 0.673 4.995 4.320 0.003 0.000 0.310 207 A C -1.094 176.530 177.584 0.067 0.000 1.152 207 A CA -0.521 51.630 52.037 0.190 0.000 0.783 207 A CB 0.337 19.379 19.000 0.069 0.000 1.184 207 A HN 0.637 nan 8.150 nan 0.000 0.474 208 C N 1.769 121.156 119.300 0.145 0.000 2.435 208 C HA 0.593 5.055 4.460 0.003 0.000 0.333 208 C C 0.033 174.977 174.990 -0.078 0.000 1.202 208 C CA -1.002 58.060 59.018 0.074 0.000 1.830 208 C CB 1.291 29.195 27.740 0.274 0.000 2.326 208 C HN 0.838 nan 8.230 nan 0.000 0.507 209 N N 1.141 119.775 118.700 -0.111 0.000 2.444 209 N HA 0.377 5.119 4.740 0.003 0.000 0.262 209 N C -0.093 175.384 175.510 -0.054 0.000 0.974 209 N CA 0.137 53.071 53.050 -0.195 0.000 0.933 209 N CB 1.861 40.210 38.487 -0.231 0.000 1.137 209 N HN 0.992 nan 8.380 nan 0.000 0.498 210 G N 2.363 111.050 108.800 -0.188 0.000 2.356 210 G HA2 0.364 4.326 3.960 0.003 0.000 0.300 210 G HA3 0.364 4.326 3.960 0.003 0.000 0.300 210 G C 0.345 175.288 174.900 0.072 0.000 1.107 210 G CA -0.443 44.733 45.100 0.126 0.000 0.960 210 G HN 0.604 nan 8.290 nan 0.000 0.418 211 I N 3.778 124.418 120.570 0.116 0.000 2.206 211 I HA 0.105 4.277 4.170 0.003 0.000 0.292 211 I C -0.403 175.814 176.117 0.168 0.000 1.156 211 I CA -0.492 60.860 61.300 0.086 0.000 1.356 211 I CB 0.282 38.377 38.000 0.160 0.000 1.494 211 I HN 0.094 nan 8.210 nan 0.000 0.601 212 L N 4.655 125.957 121.223 0.132 0.000 2.349 212 L HA 0.338 4.680 4.340 0.003 0.000 0.275 212 L C 0.018 177.067 176.870 0.297 0.000 1.115 212 L CA 0.348 55.326 54.840 0.230 0.000 0.820 212 L CB 0.169 42.330 42.059 0.170 0.000 1.135 212 L HN 0.152 nan 8.230 nan 0.000 0.445 213 F N 0.909 121.034 119.950 0.292 0.000 2.368 213 F HA 0.287 4.816 4.527 0.003 0.000 0.315 213 F C 0.914 176.932 175.800 0.364 0.000 1.145 213 F CA -0.842 57.327 58.000 0.280 0.000 1.095 213 F CB 0.259 39.401 39.000 0.235 0.000 1.286 213 F HN 0.437 nan 8.300 nan 0.000 0.530 214 N N 1.404 120.303 118.700 0.332 0.000 2.223 214 N HA -0.050 4.692 4.740 0.003 0.000 0.271 214 N C -0.885 174.802 175.510 0.295 0.000 1.315 214 N CA 0.638 53.821 53.050 0.221 0.000 0.835 214 N CB -0.371 38.196 38.487 0.134 0.000 1.066 214 N HN 0.418 nan 8.380 nan 0.000 0.486 215 H N -0.005 119.042 119.070 -0.038 0.000 2.840 215 H HA 0.465 5.023 4.556 0.003 0.000 0.340 215 H C -0.799 174.426 175.328 -0.170 0.000 1.004 215 H CA -0.829 55.058 56.048 -0.268 0.000 1.288 215 H CB 0.975 30.241 29.762 -0.827 0.000 1.607 215 H HN 0.362 nan 8.280 nan 0.000 0.522 216 E N 2.040 122.222 120.200 -0.029 0.000 2.285 216 E HA 0.617 4.969 4.350 0.003 0.000 0.254 216 E C 0.064 176.702 176.600 0.062 0.000 1.011 216 E CA -0.921 55.458 56.400 -0.036 0.000 0.873 216 E CB 2.100 31.789 29.700 -0.018 0.000 1.229 216 E HN 0.796 nan 8.360 nan 0.000 0.422 217 S N -2.076 113.696 115.700 0.120 0.000 2.663 217 S HA 0.259 4.731 4.470 0.003 0.000 0.264 217 S C -2.709 172.020 174.600 0.215 0.000 1.112 217 S CA -0.906 57.466 58.200 0.286 0.000 0.823 217 S CB 0.952 64.322 63.200 0.283 0.000 1.111 217 S HN 0.126 nan 8.310 nan 0.000 0.476 218 P HA 0.218 nan 4.420 nan 0.000 0.237 218 P C 0.660 178.029 177.300 0.116 0.000 1.178 218 P CA 0.521 63.705 63.100 0.140 0.000 0.766 218 P CB -0.057 31.715 31.700 0.120 0.000 0.876 219 R N -1.421 119.174 120.500 0.158 0.000 2.362 219 R HA 0.168 4.510 4.340 0.003 0.000 0.227 219 R C 0.825 177.179 176.300 0.089 0.000 0.905 219 R CA -0.489 55.664 56.100 0.089 0.000 1.067 219 R CB -0.050 30.271 30.300 0.035 0.000 1.078 219 R HN -0.009 nan 8.270 nan 0.000 0.516 220 R N 1.818 122.376 120.500 0.097 0.000 2.640 220 R HA 0.007 4.349 4.340 0.003 0.000 0.270 220 R C 0.076 176.466 176.300 0.149 0.000 1.024 220 R CA 0.280 56.423 56.100 0.071 0.000 1.085 220 R CB 0.135 30.452 30.300 0.029 0.000 0.963 220 R HN 0.176 nan 8.270 nan 0.000 0.426 221 G N 2.769 111.738 108.800 0.281 0.000 2.305 221 G HA2 -0.027 3.935 3.960 0.003 0.000 0.243 221 G HA3 -0.027 3.935 3.960 0.003 0.000 0.243 221 G C -0.066 175.003 174.900 0.283 0.000 1.288 221 G CA -0.393 44.916 45.100 0.349 0.000 0.901 221 G HN 0.862 nan 8.290 nan 0.000 0.516 222 E N 1.497 121.770 120.200 0.121 0.000 2.472 222 E HA -0.106 4.246 4.350 0.003 0.000 0.200 222 E C 1.590 178.202 176.600 0.021 0.000 1.046 222 E CA 0.575 57.015 56.400 0.067 0.000 0.871 222 E CB 0.094 29.815 29.700 0.035 0.000 0.806 222 E HN 0.696 nan 8.360 nan 0.000 0.533 223 N N -0.555 118.111 118.700 -0.058 0.000 2.336 223 N HA 0.054 4.796 4.740 0.003 0.000 0.189 223 N C -0.376 175.071 175.510 -0.106 0.000 1.113 223 N CA -0.329 52.623 53.050 -0.163 0.000 0.858 223 N CB 0.355 38.618 38.487 -0.373 0.000 0.970 223 N HN -0.039 nan 8.380 nan 0.000 0.471 224 F N -0.142 119.888 119.950 0.134 0.000 2.371 224 F HA 0.116 4.646 4.527 0.004 0.000 0.329 224 F C 1.506 177.300 175.800 -0.011 0.000 1.107 224 F CA -0.617 57.429 58.000 0.077 0.000 1.137 224 F CB 0.907 39.905 39.000 -0.003 0.000 1.214 224 F HN -0.296 nan 8.300 nan 0.000 0.536 225 V N 1.689 121.687 119.914 0.139 0.000 2.324 225 V HA -0.306 3.816 4.120 0.003 0.000 0.250 225 V C 2.210 178.156 176.094 -0.247 0.000 1.060 225 V CA 2.911 65.189 62.300 -0.037 0.000 1.042 225 V CB -0.589 31.224 31.823 -0.015 0.000 0.650 225 V HN 1.069 nan 8.190 nan 0.000 0.450 226 T N -1.314 112.994 114.554 -0.410 0.000 2.674 226 T HA -0.281 4.071 4.350 0.003 0.000 0.265 226 T C 1.975 176.521 174.700 -0.256 0.000 1.039 226 T CA 1.688 63.318 62.100 -0.784 0.000 1.150 226 T CB -0.551 67.822 68.868 -0.826 0.000 0.864 226 T HN 0.396 nan 8.240 nan 0.000 0.427 227 R N 1.560 122.013 120.500 -0.078 0.000 2.092 227 R HA 0.125 4.467 4.340 0.003 0.000 0.231 227 R C 2.505 178.819 176.300 0.024 0.000 1.119 227 R CA 1.612 57.724 56.100 0.020 0.000 0.970 227 R CB -0.582 29.764 30.300 0.077 0.000 0.864 227 R HN 0.588 nan 8.270 nan 0.000 0.440 228 K N 0.018 120.424 120.400 0.010 0.000 2.063 228 K HA -0.145 4.177 4.320 0.003 0.000 0.208 228 K C 1.888 178.504 176.600 0.027 0.000 1.048 228 K CA 1.856 58.148 56.287 0.008 0.000 0.928 228 K CB -0.174 32.314 32.500 -0.019 0.000 0.713 228 K HN 0.214 nan 8.250 nan 0.000 0.442 229 I N 0.890 121.479 120.570 0.032 0.000 2.133 229 I HA -0.288 3.884 4.170 0.003 0.000 0.238 229 I C 2.586 178.794 176.117 0.151 0.000 1.074 229 I CA 1.878 63.264 61.300 0.144 0.000 1.342 229 I CB -0.710 37.418 38.000 0.213 0.000 1.053 229 I HN 0.431 nan 8.210 nan 0.000 0.404 230 T N -0.942 113.697 114.554 0.142 0.000 2.759 230 T HA -0.249 4.103 4.350 0.003 0.000 0.269 230 T C 1.978 176.671 174.700 -0.011 0.000 1.042 230 T CA 1.311 63.443 62.100 0.053 0.000 1.140 230 T CB -0.355 68.552 68.868 0.065 0.000 0.864 230 T HN 0.114 nan 8.240 nan 0.000 0.455 231 R N 1.928 122.435 120.500 0.011 0.000 2.073 231 R HA 0.235 4.577 4.340 0.003 0.000 0.234 231 R C 2.684 178.972 176.300 -0.020 0.000 1.134 231 R CA 1.649 57.747 56.100 -0.003 0.000 0.952 231 R CB -1.207 29.102 30.300 0.015 0.000 0.850 231 R HN 0.510 nan 8.270 nan 0.000 0.433 232 A N 0.411 123.232 122.820 0.001 0.000 1.930 232 A HA -0.094 4.228 4.320 0.003 0.000 0.217 232 A C 1.997 179.530 177.584 -0.086 0.000 1.175 232 A CA 1.357 53.396 52.037 0.004 0.000 0.627 232 A CB -0.709 18.335 19.000 0.073 0.000 0.815 232 A HN 0.357 nan 8.150 nan 0.000 0.443 233 L N 0.315 121.434 121.223 -0.173 0.000 1.970 233 L HA -0.050 4.292 4.340 0.003 0.000 0.212 233 L C 2.423 179.077 176.870 -0.360 0.000 1.071 233 L CA 2.650 57.188 54.840 -0.503 0.000 0.751 233 L CB -1.356 40.314 42.059 -0.648 0.000 0.889 233 L HN 0.291 nan 8.230 nan 0.000 0.432 234 G N -0.801 107.865 108.800 -0.223 0.000 2.469 234 G HA2 -0.304 3.658 3.960 0.003 0.000 0.220 234 G HA3 -0.304 3.658 3.960 0.003 0.000 0.220 234 G C 1.755 176.574 174.900 -0.136 0.000 1.136 234 G CA 1.071 46.074 45.100 -0.161 0.000 0.759 234 G HN 0.466 nan 8.290 nan 0.000 0.562 235 R N -0.321 120.112 120.500 -0.111 0.000 2.073 235 R HA 0.179 4.521 4.340 0.003 0.000 0.229 235 R C 2.598 178.841 176.300 -0.094 0.000 1.120 235 R CA 0.759 56.814 56.100 -0.076 0.000 0.967 235 R CB -0.326 29.950 30.300 -0.039 0.000 0.862 235 R HN 0.361 nan 8.270 nan 0.000 0.436 236 I N 1.104 121.586 120.570 -0.147 0.000 2.286 236 I HA -0.273 3.899 4.170 0.003 0.000 0.248 236 I C 2.350 178.352 176.117 -0.192 0.000 1.115 236 I CA 1.146 62.336 61.300 -0.184 0.000 1.392 236 I CB -0.156 37.635 38.000 -0.349 0.000 1.065 236 I HN 0.026 nan 8.210 nan 0.000 0.418 237 K N 1.070 121.334 120.400 -0.227 0.000 2.209 237 K HA -0.127 4.195 4.320 0.003 0.000 0.204 237 K C 1.531 178.067 176.600 -0.106 0.000 1.048 237 K CA 1.423 57.602 56.287 -0.180 0.000 0.940 237 K CB -0.141 32.237 32.500 -0.204 0.000 0.729 237 K HN 0.390 nan 8.250 nan 0.000 0.451 238 V N -4.078 115.783 119.914 -0.088 0.000 3.621 238 V HA 0.438 4.559 4.120 0.003 0.000 0.285 238 V C 1.042 177.116 176.094 -0.034 0.000 1.346 238 V CA 0.343 62.609 62.300 -0.057 0.000 1.104 238 V CB -0.133 31.658 31.823 -0.053 0.000 0.913 238 V HN 0.288 nan 8.190 nan 0.000 0.432 239 G N 0.829 109.612 108.800 -0.030 0.000 2.157 239 G HA2 -0.262 3.700 3.960 0.003 0.000 0.248 239 G HA3 -0.262 3.700 3.960 0.003 0.000 0.248 239 G C 0.518 175.421 174.900 0.004 0.000 0.979 239 G CA 0.551 45.649 45.100 -0.003 0.000 0.650 239 G HN 0.498 nan 8.290 nan 0.000 0.529 240 L N -0.701 120.518 121.223 -0.006 0.000 2.240 240 L HA 0.273 4.615 4.340 0.003 0.000 0.211 240 L C 1.434 178.316 176.870 0.020 0.000 1.106 240 L CA 1.226 56.068 54.840 0.005 0.000 0.793 240 L CB 0.156 42.212 42.059 -0.004 0.000 0.927 240 L HN 0.477 nan 8.230 nan 0.000 0.446 241 Q N -1.536 118.275 119.800 0.018 0.000 2.456 241 Q HA 0.222 4.564 4.340 0.003 0.000 0.283 241 Q C 0.194 176.235 176.000 0.069 0.000 1.084 241 Q CA 0.124 55.955 55.803 0.046 0.000 0.801 241 Q CB 2.257 31.018 28.738 0.039 0.000 1.434 241 Q HN 0.092 nan 8.270 nan 0.000 0.419 242 T N -2.612 112.011 114.554 0.115 0.000 2.989 242 T HA 0.406 4.758 4.350 0.003 0.000 0.250 242 T C 0.061 174.888 174.700 0.213 0.000 0.981 242 T CA 0.420 62.624 62.100 0.172 0.000 0.980 242 T CB 0.264 69.216 68.868 0.141 0.000 1.133 242 T HN 0.476 nan 8.240 nan 0.000 0.489 243 K N 1.024 121.519 120.400 0.157 0.000 2.397 243 K HA 0.824 5.146 4.320 0.003 0.000 0.253 243 K C -1.355 175.278 176.600 0.055 0.000 0.932 243 K CA -1.010 55.314 56.287 0.062 0.000 0.795 243 K CB 1.565 34.052 32.500 -0.022 0.000 1.159 243 K HN 0.395 nan 8.250 nan 0.000 0.424 244 L N 2.453 123.650 121.223 -0.043 0.000 2.325 244 L HA 0.795 5.137 4.340 0.003 0.000 0.281 244 L C -1.602 175.166 176.870 -0.170 0.000 1.004 244 L CA -0.933 53.922 54.840 0.023 0.000 0.823 244 L CB 0.691 42.824 42.059 0.124 0.000 1.236 244 L HN 0.585 nan 8.230 nan 0.000 0.415 245 F N 5.994 125.916 119.950 -0.046 0.000 2.404 245 F HA 0.611 5.139 4.527 0.002 0.000 0.354 245 F C 0.011 175.596 175.800 -0.358 0.000 1.122 245 F CA -0.296 57.636 58.000 -0.114 0.000 1.080 245 F CB 1.058 40.041 39.000 -0.028 0.000 1.131 245 F HN 0.340 nan 8.300 nan 0.000 0.471 246 L N 1.267 122.414 121.223 -0.127 0.000 2.235 246 L HA 0.804 5.146 4.340 0.003 0.000 0.260 246 L C 0.812 177.608 176.870 -0.123 0.000 1.025 246 L CA -0.731 53.976 54.840 -0.223 0.000 0.836 246 L CB 1.775 43.764 42.059 -0.117 0.000 1.395 246 L HN 0.711 nan 8.230 nan 0.000 0.443 247 G N -0.691 108.071 108.800 -0.063 0.000 2.930 247 G HA2 0.029 3.991 3.960 0.003 0.000 0.209 247 G HA3 0.029 3.991 3.960 0.003 0.000 0.209 247 G C -0.459 174.629 174.900 0.314 0.000 2.018 247 G CA -0.115 44.936 45.100 -0.083 0.000 0.751 247 G HN 0.504 nan 8.290 nan 0.000 0.770 248 N N 0.911 119.914 118.700 0.506 0.000 2.401 248 N HA 0.257 4.999 4.740 0.003 0.000 0.255 248 N C 1.087 176.724 175.510 0.211 0.000 1.110 248 N CA -0.055 53.247 53.050 0.419 0.000 0.949 248 N CB 0.703 39.376 38.487 0.309 0.000 1.110 248 N HN 0.201 nan 8.380 nan 0.000 0.490 249 L N 2.068 123.388 121.223 0.161 0.000 2.509 249 L HA 0.079 4.421 4.340 0.003 0.000 0.222 249 L C 1.402 178.328 176.870 0.094 0.000 1.123 249 L CA 0.213 55.101 54.840 0.081 0.000 0.856 249 L CB -0.055 42.012 42.059 0.014 0.000 0.985 249 L HN 0.506 nan 8.230 nan 0.000 0.456 250 Q N 1.069 120.928 119.800 0.099 0.000 2.230 250 Q HA 0.100 4.442 4.340 0.003 0.000 0.202 250 Q C 1.134 177.176 176.000 0.070 0.000 0.963 250 Q CA 0.602 56.451 55.803 0.077 0.000 0.866 250 Q CB -0.365 28.405 28.738 0.054 0.000 0.931 250 Q HN 0.398 nan 8.270 nan 0.000 0.452 251 A N 0.782 123.652 122.820 0.083 0.000 2.580 251 A HA 0.159 4.481 4.320 0.003 0.000 0.244 251 A C 0.205 177.810 177.584 0.036 0.000 1.045 251 A CA 0.461 52.537 52.037 0.064 0.000 0.761 251 A CB -0.013 19.046 19.000 0.098 0.000 0.962 251 A HN 0.121 nan 8.150 nan 0.000 0.512 252 S N 2.651 118.328 115.700 -0.039 0.000 2.472 252 S HA 0.768 5.240 4.470 0.003 0.000 0.303 252 S C -0.323 174.107 174.600 -0.283 0.000 1.099 252 S CA -0.836 57.286 58.200 -0.130 0.000 1.077 252 S CB 0.466 63.608 63.200 -0.096 0.000 1.031 252 S HN 0.746 nan 8.310 nan 0.000 0.487 253 R N 2.117 122.254 120.500 -0.605 0.000 2.799 253 R HA 0.362 4.703 4.340 0.003 0.000 0.270 253 R C -1.786 174.069 176.300 -0.742 0.000 1.010 253 R CA -0.786 54.846 56.100 -0.780 0.000 0.916 253 R CB 1.270 30.794 30.300 -1.292 0.000 1.228 253 R HN 0.714 nan 8.270 nan 0.000 0.469 254 D N 1.449 121.619 120.400 -0.382 0.000 2.467 254 D HA 0.167 4.809 4.640 0.003 0.000 0.220 254 D C -0.695 175.634 176.300 0.048 0.000 1.103 254 D CA -0.211 53.724 54.000 -0.108 0.000 0.886 254 D CB 0.453 41.258 40.800 0.009 0.000 1.025 254 D HN 0.221 nan 8.370 nan 0.000 0.514 255 W N 3.243 124.704 121.300 0.269 0.000 2.361 255 W HA 0.546 5.208 4.660 0.003 0.000 0.309 255 W C 0.577 177.286 176.519 0.316 0.000 1.122 255 W CA -0.890 56.635 57.345 0.299 0.000 1.208 255 W CB 1.680 31.376 29.460 0.394 0.000 1.246 255 W HN 0.333 nan 8.180 nan 0.000 0.490 256 G N 1.986 111.036 108.800 0.416 0.000 3.013 256 G HA2 0.600 4.562 3.960 0.003 0.000 0.278 256 G HA3 0.600 4.562 3.960 0.003 0.000 0.278 256 G C -2.106 172.831 174.900 0.061 0.000 1.353 256 G CA -0.772 44.491 45.100 0.272 0.000 1.043 256 G HN 0.205 nan 8.290 nan 0.000 0.523 257 F N 1.360 121.252 119.950 -0.097 0.000 2.385 257 F HA 0.572 5.101 4.527 0.003 0.000 0.360 257 F C 1.260 176.902 175.800 -0.264 0.000 1.122 257 F CA -0.932 56.985 58.000 -0.139 0.000 1.090 257 F CB 1.449 40.420 39.000 -0.048 0.000 1.150 257 F HN 0.578 nan 8.300 nan 0.000 0.472 258 A N 4.847 127.144 122.820 -0.872 0.000 1.971 258 A HA -0.176 4.146 4.320 0.003 0.000 0.222 258 A C 2.302 179.217 177.584 -1.115 0.000 1.182 258 A CA 2.169 53.741 52.037 -0.775 0.000 0.649 258 A CB -1.594 17.089 19.000 -0.530 0.000 0.818 258 A HN 1.030 nan 8.150 nan 0.000 0.458 259 G N -0.723 106.729 108.800 -2.248 0.000 2.450 259 G HA2 -0.239 3.723 3.960 0.003 0.000 0.220 259 G HA3 -0.239 3.723 3.960 0.003 0.000 0.220 259 G C 1.158 175.803 174.900 -0.425 0.000 1.130 259 G CA 1.262 45.541 45.100 -1.368 0.000 0.760 259 G HN 0.505 nan 8.290 nan 0.000 0.557 260 D N -0.372 119.938 120.400 -0.149 0.000 2.137 260 D HA -0.034 4.608 4.640 0.003 0.000 0.202 260 D C 2.129 178.646 176.300 0.362 0.000 0.970 260 D CA 0.564 54.727 54.000 0.272 0.000 0.837 260 D CB -0.280 40.835 40.800 0.524 0.000 0.981 260 D HN 0.316 nan 8.370 nan 0.000 0.475 261 Y N 1.270 121.511 120.300 -0.098 0.000 2.224 261 Y HA -0.140 4.413 4.550 0.004 0.000 0.289 261 Y C 2.528 178.175 175.900 -0.421 0.000 1.146 261 Y CA 0.364 58.271 58.100 -0.321 0.000 1.182 261 Y CB -1.179 36.963 38.460 -0.530 0.000 0.983 261 Y HN -0.093 nan 8.280 nan 0.000 0.524 262 V N -1.871 117.892 119.914 -0.252 0.000 2.594 262 V HA -0.161 3.961 4.120 0.003 0.000 0.253 262 V C 2.098 177.874 176.094 -0.531 0.000 1.069 262 V CA 1.989 64.070 62.300 -0.366 0.000 1.082 262 V CB -1.703 29.932 31.823 -0.314 0.000 0.680 262 V HN 0.385 nan 8.190 nan 0.000 0.469 263 E N 1.163 121.004 120.200 -0.598 0.000 2.106 263 E HA -0.008 4.344 4.350 0.003 0.000 0.192 263 E C 2.273 178.756 176.600 -0.196 0.000 0.984 263 E CA 1.826 57.808 56.400 -0.696 0.000 0.806 263 E CB -0.983 28.469 29.700 -0.414 0.000 0.750 263 E HN 0.976 nan 8.360 nan 0.000 0.458 264 A N 0.349 122.970 122.820 -0.330 0.000 1.933 264 A HA -0.065 4.257 4.320 0.003 0.000 0.218 264 A C 2.519 179.914 177.584 -0.315 0.000 1.175 264 A CA 1.896 53.639 52.037 -0.491 0.000 0.628 264 A CB -0.443 17.858 19.000 -1.164 0.000 0.814 264 A HN 0.534 nan 8.150 nan 0.000 0.444 265 M N -2.466 116.929 119.600 -0.340 0.000 2.080 265 M HA -0.178 4.304 4.480 0.003 0.000 0.260 265 M C 2.161 178.429 176.300 -0.053 0.000 1.068 265 M CA 2.057 57.105 55.300 -0.421 0.000 1.109 265 M CB -0.471 31.669 32.600 -0.766 0.000 1.342 265 M HN 0.740 nan 8.290 nan 0.000 0.405 266 W N 1.442 122.669 121.300 -0.122 0.000 2.358 266 W HA -0.127 4.535 4.660 0.003 0.000 0.303 266 W C 1.799 178.377 176.519 0.098 0.000 1.208 266 W CA 1.318 58.718 57.345 0.092 0.000 1.274 266 W CB -0.371 29.188 29.460 0.165 0.000 1.138 266 W HN 0.035 nan 8.180 nan 0.000 0.515 267 L N 0.268 121.480 121.223 -0.018 0.000 2.012 267 L HA -0.321 4.021 4.340 0.003 0.000 0.210 267 L C 2.667 179.382 176.870 -0.258 0.000 1.073 267 L CA 1.945 56.636 54.840 -0.249 0.000 0.748 267 L CB -0.906 41.135 42.059 -0.029 0.000 0.891 267 L HN 0.059 nan 8.230 nan 0.000 0.431 268 M N -0.919 118.568 119.600 -0.188 0.000 2.108 268 M HA -0.277 4.205 4.480 0.003 0.000 0.257 268 M C 1.937 178.305 176.300 0.113 0.000 1.071 268 M CA 1.753 56.991 55.300 -0.102 0.000 1.093 268 M CB -0.351 32.277 32.600 0.046 0.000 1.345 268 M HN 0.190 nan 8.290 nan 0.000 0.403 269 L N -0.273 120.969 121.223 0.031 0.000 2.554 269 L HA -0.074 4.268 4.340 0.003 0.000 0.226 269 L C 2.094 178.814 176.870 -0.249 0.000 1.137 269 L CA 1.128 55.958 54.840 -0.016 0.000 0.863 269 L CB -0.452 41.550 42.059 -0.095 0.000 0.985 269 L HN 0.247 nan 8.230 nan 0.000 0.451 270 Q N -1.044 118.571 119.800 -0.308 0.000 2.392 270 Q HA 0.127 4.469 4.340 0.003 0.000 0.203 270 Q C 0.578 176.501 176.000 -0.128 0.000 0.917 270 Q CA 0.140 55.736 55.803 -0.345 0.000 0.939 270 Q CB 0.127 28.473 28.738 -0.653 0.000 1.063 270 Q HN 0.410 nan 8.270 nan 0.000 0.516 271 Q N 0.380 120.196 119.800 0.027 0.000 2.500 271 Q HA 0.124 4.466 4.340 0.003 0.000 0.215 271 Q C 1.504 177.647 176.000 0.238 0.000 1.062 271 Q CA 0.717 56.603 55.803 0.137 0.000 0.996 271 Q CB 0.167 29.027 28.738 0.203 0.000 1.239 271 Q HN 0.365 nan 8.270 nan 0.000 0.578 272 E N 0.381 120.697 120.200 0.194 0.000 2.076 272 E HA 0.038 4.390 4.350 0.003 0.000 0.190 272 E C 0.754 177.521 176.600 0.279 0.000 0.979 272 E CA 1.749 58.269 56.400 0.200 0.000 0.807 272 E CB -0.161 29.608 29.700 0.114 0.000 0.761 272 E HN 0.571 nan 8.360 nan 0.000 0.454 273 K N 1.614 122.111 120.400 0.161 0.000 2.259 273 K HA 0.615 4.937 4.320 0.003 0.000 0.249 273 K C -2.905 173.515 176.600 -0.299 0.000 0.942 273 K CA -1.694 54.563 56.287 -0.050 0.000 0.816 273 K CB 1.308 33.781 32.500 -0.044 0.000 1.155 273 K HN 0.228 nan 8.250 nan 0.000 0.428 274 P HA 0.489 nan 4.420 nan 0.000 0.278 274 P C -1.106 175.999 177.300 -0.325 0.000 1.238 274 P CA 0.194 62.784 63.100 -0.849 0.000 0.794 274 P CB 1.268 32.297 31.700 -1.119 0.000 0.955 275 D N 0.207 120.503 120.400 -0.174 0.000 2.779 275 D HA 0.289 4.931 4.640 0.003 0.000 0.331 275 D C -1.622 174.487 176.300 -0.318 0.000 1.331 275 D CA -0.224 53.601 54.000 -0.292 0.000 0.866 275 D CB 1.528 42.056 40.800 -0.454 0.000 1.409 275 D HN 0.206 nan 8.370 nan 0.000 0.486 276 D N 0.335 120.451 120.400 -0.472 0.000 2.362 276 D HA 0.446 5.088 4.640 0.003 0.000 0.247 276 D C -0.822 175.239 176.300 -0.399 0.000 1.050 276 D CA -0.060 53.786 54.000 -0.257 0.000 0.839 276 D CB 1.279 42.017 40.800 -0.103 0.000 1.283 276 D HN 0.228 nan 8.370 nan 0.000 0.477 277 Y N -0.544 119.785 120.300 0.049 0.000 2.492 277 Y HA 0.347 4.899 4.550 0.003 0.000 0.346 277 Y C 0.039 175.978 175.900 0.065 0.000 0.997 277 Y CA -1.210 56.919 58.100 0.047 0.000 1.025 277 Y CB 1.542 40.008 38.460 0.010 0.000 1.263 277 Y HN 0.016 nan 8.280 nan 0.000 0.454 278 V N 3.981 124.045 119.914 0.251 0.000 2.461 278 V HA 0.368 4.490 4.120 0.003 0.000 0.275 278 V C -0.477 175.669 176.094 0.086 0.000 1.047 278 V CA -0.549 61.907 62.300 0.259 0.000 0.955 278 V CB 1.154 33.155 31.823 0.298 0.000 0.988 278 V HN 0.578 nan 8.190 nan 0.000 0.471 279 V N 5.512 125.425 119.914 -0.001 0.000 2.350 279 V HA 0.905 5.027 4.120 0.003 0.000 0.285 279 V C 0.216 176.162 176.094 -0.247 0.000 1.014 279 V CA 0.058 62.097 62.300 -0.436 0.000 0.831 279 V CB 0.991 32.292 31.823 -0.870 0.000 1.000 279 V HN 1.071 nan 8.190 nan 0.000 0.433 280 A N 3.520 126.254 122.820 -0.143 0.000 2.515 280 A HA 0.782 5.104 4.320 0.003 0.000 0.299 280 A C 0.486 178.201 177.584 0.218 0.000 1.179 280 A CA 0.293 52.364 52.037 0.056 0.000 0.656 280 A CB 1.451 20.221 19.000 -0.382 0.000 1.306 280 A HN 0.826 nan 8.150 nan 0.000 0.459 281 T N -2.488 112.188 114.554 0.204 0.000 3.023 281 T HA 0.332 4.684 4.350 0.003 0.000 0.253 281 T C 0.162 174.891 174.700 0.048 0.000 1.038 281 T CA 1.076 63.287 62.100 0.185 0.000 0.962 281 T CB -0.337 68.692 68.868 0.267 0.000 1.018 281 T HN 0.906 nan 8.240 nan 0.000 0.521 282 E N 0.598 120.764 120.200 -0.057 0.000 2.791 282 E HA -0.173 4.179 4.350 0.003 0.000 0.271 282 E C -0.675 175.866 176.600 -0.098 0.000 1.044 282 E CA 0.672 57.005 56.400 -0.112 0.000 0.814 282 E CB -1.807 27.850 29.700 -0.072 0.000 1.400 282 E HN 0.749 nan 8.360 nan 0.000 0.423 283 E N -0.301 119.846 120.200 -0.089 0.000 2.260 283 E HA 0.489 4.841 4.350 0.003 0.000 0.266 283 E C -0.159 176.278 176.600 -0.271 0.000 0.887 283 E CA -0.339 55.967 56.400 -0.156 0.000 0.777 283 E CB 1.962 31.633 29.700 -0.048 0.000 1.205 283 E HN 0.184 nan 8.360 nan 0.000 0.414 284 G N 2.455 111.005 108.800 -0.415 0.000 2.388 284 G HA2 0.500 4.462 3.960 0.003 0.000 0.330 284 G HA3 0.500 4.462 3.960 0.003 0.000 0.330 284 G C -0.810 173.665 174.900 -0.709 0.000 1.142 284 G CA -0.223 44.611 45.100 -0.444 0.000 0.908 284 G HN 0.439 nan 8.290 nan 0.000 0.473 285 H N -0.014 118.883 119.070 -0.288 0.000 2.851 285 H HA 0.443 5.001 4.556 0.003 0.000 0.372 285 H C 0.123 175.450 175.328 -0.000 0.000 1.158 285 H CA -0.413 55.523 56.048 -0.185 0.000 1.159 285 H CB 2.203 31.661 29.762 -0.507 0.000 1.757 285 H HN 0.727 nan 8.280 nan 0.000 0.546 286 T N -1.829 112.874 114.554 0.247 0.000 2.847 286 T HA 0.200 4.552 4.350 0.003 0.000 0.279 286 T C 1.546 176.541 174.700 0.493 0.000 0.984 286 T CA -0.675 61.578 62.100 0.254 0.000 0.988 286 T CB 0.739 69.702 68.868 0.158 0.000 1.040 286 T HN 0.228 nan 8.240 nan 0.000 0.528 287 V N 0.736 120.893 119.914 0.406 0.000 2.515 287 V HA -0.104 4.018 4.120 0.003 0.000 0.250 287 V C 2.783 178.958 176.094 0.135 0.000 1.058 287 V CA 2.186 64.688 62.300 0.338 0.000 1.064 287 V CB -1.112 30.814 31.823 0.172 0.000 0.675 287 V HN 1.059 nan 8.190 nan 0.000 0.461 288 E N 0.506 120.729 120.200 0.037 0.000 2.051 288 E HA -0.265 4.087 4.350 0.003 0.000 0.192 288 E C 2.162 178.750 176.600 -0.020 0.000 0.991 288 E CA 1.612 57.917 56.400 -0.159 0.000 0.799 288 E CB -0.112 29.572 29.700 -0.027 0.000 0.748 288 E HN 0.709 nan 8.360 nan 0.000 0.449 289 E N -0.276 120.030 120.200 0.177 0.000 2.118 289 E HA -0.209 4.143 4.350 0.003 0.000 0.195 289 E C 1.842 178.605 176.600 0.271 0.000 0.992 289 E CA 1.205 57.756 56.400 0.252 0.000 0.804 289 E CB -0.255 29.646 29.700 0.335 0.000 0.741 289 E HN 0.316 nan 8.360 nan 0.000 0.458 290 F N 1.100 121.169 119.950 0.197 0.000 2.134 290 F HA -0.170 4.358 4.527 0.003 0.000 0.299 290 F C 1.950 177.711 175.800 -0.065 0.000 1.097 290 F CA 1.208 59.249 58.000 0.069 0.000 1.264 290 F CB 0.018 38.952 39.000 -0.110 0.000 1.001 290 F HN -0.069 nan 8.300 nan 0.000 0.479 291 L N -0.308 120.921 121.223 0.010 0.000 2.141 291 L HA -0.214 4.128 4.340 0.003 0.000 0.209 291 L C 2.057 178.851 176.870 -0.127 0.000 1.094 291 L CA 1.148 55.824 54.840 -0.273 0.000 0.763 291 L CB -0.714 40.692 42.059 -1.089 0.000 0.908 291 L HN 0.128 nan 8.230 nan 0.000 0.437 292 D N -0.377 120.016 120.400 -0.011 0.000 2.077 292 D HA -0.135 4.507 4.640 0.003 0.000 0.196 292 D C 2.331 178.725 176.300 0.157 0.000 0.986 292 D CA 1.177 55.316 54.000 0.233 0.000 0.829 292 D CB -0.282 40.661 40.800 0.238 0.000 0.983 292 D HN 0.073 nan 8.370 nan 0.000 0.453 293 V N 1.919 121.844 119.914 0.018 0.000 2.233 293 V HA -0.288 3.834 4.120 0.003 0.000 0.247 293 V C 2.737 178.766 176.094 -0.108 0.000 1.050 293 V CA 2.283 64.521 62.300 -0.103 0.000 1.010 293 V CB -0.916 30.711 31.823 -0.327 0.000 0.637 293 V HN 0.255 nan 8.190 nan 0.000 0.444 294 S N 0.375 115.955 115.700 -0.200 0.000 2.363 294 S HA -0.251 4.220 4.470 0.003 0.000 0.218 294 S C 1.931 176.600 174.600 0.116 0.000 1.035 294 S CA 1.877 60.006 58.200 -0.118 0.000 1.043 294 S CB -1.063 62.047 63.200 -0.151 0.000 0.986 294 S HN 0.373 nan 8.310 nan 0.000 0.423 295 F N 2.969 122.938 119.950 0.033 0.000 2.095 295 F HA 0.098 4.627 4.527 0.002 0.000 0.298 295 F C 2.985 178.845 175.800 0.101 0.000 1.104 295 F CA 0.835 58.891 58.000 0.093 0.000 1.232 295 F CB -1.411 37.716 39.000 0.212 0.000 0.987 295 F HN 0.391 nan 8.300 nan 0.000 0.475 296 G N -1.580 107.411 108.800 0.318 0.000 2.469 296 G HA2 -0.367 3.595 3.960 0.003 0.000 0.220 296 G HA3 -0.367 3.595 3.960 0.003 0.000 0.220 296 G C 1.593 176.586 174.900 0.155 0.000 1.136 296 G CA 0.931 46.155 45.100 0.207 0.000 0.759 296 G HN 0.425 nan 8.290 nan 0.000 0.562 297 Y N 0.817 121.113 120.300 -0.007 0.000 2.384 297 Y HA 0.041 4.592 4.550 0.003 0.000 0.289 297 Y C 1.817 177.682 175.900 -0.059 0.000 1.152 297 Y CA 0.829 58.894 58.100 -0.058 0.000 1.258 297 Y CB 0.039 38.429 38.460 -0.116 0.000 0.979 297 Y HN 0.134 nan 8.280 nan 0.000 0.549 298 L N -0.565 120.604 121.223 -0.090 0.000 2.965 298 L HA 0.324 4.666 4.340 0.003 0.000 0.254 298 L C 1.364 178.186 176.870 -0.079 0.000 1.220 298 L CA 0.247 54.976 54.840 -0.186 0.000 1.023 298 L CB -0.301 41.638 42.059 -0.199 0.000 1.355 298 L HN 0.281 nan 8.230 nan 0.000 0.545 299 G N 1.165 109.955 108.800 -0.017 0.000 2.283 299 G HA2 -0.281 3.681 3.960 0.003 0.000 0.280 299 G HA3 -0.281 3.681 3.960 0.003 0.000 0.280 299 G C -0.001 174.951 174.900 0.085 0.000 1.029 299 G CA 0.461 45.578 45.100 0.027 0.000 0.840 299 G HN 0.325 nan 8.290 nan 0.000 0.505 300 L N -1.116 120.202 121.223 0.158 0.000 2.303 300 L HA 0.572 4.914 4.340 0.003 0.000 0.266 300 L C 0.174 177.269 176.870 0.374 0.000 1.011 300 L CA -1.301 53.714 54.840 0.291 0.000 0.818 300 L CB 1.876 44.127 42.059 0.321 0.000 1.326 300 L HN 0.117 nan 8.230 nan 0.000 0.435 301 N N 0.865 119.792 118.700 0.379 0.000 2.621 301 N HA 0.107 4.849 4.740 0.003 0.000 0.237 301 N C 0.794 176.385 175.510 0.135 0.000 0.997 301 N CA -0.777 52.363 53.050 0.149 0.000 0.918 301 N CB 0.607 39.064 38.487 -0.050 0.000 1.122 301 N HN 0.666 nan 8.380 nan 0.000 0.510 302 W N 3.544 124.834 121.300 -0.017 0.000 2.296 302 W HA -0.248 4.414 4.660 0.002 0.000 0.296 302 W C 0.200 176.600 176.519 -0.199 0.000 1.220 302 W CA 0.685 57.734 57.345 -0.492 0.000 1.223 302 W CB -0.417 28.452 29.460 -0.986 0.000 1.139 302 W HN 0.432 nan 8.180 nan 0.000 0.534 303 K N 0.530 120.382 120.400 -0.913 0.000 2.442 303 K HA -0.133 4.189 4.320 0.003 0.000 0.198 303 K C 1.337 177.682 176.600 -0.424 0.000 1.044 303 K CA 1.495 57.264 56.287 -0.864 0.000 0.948 303 K CB -0.254 31.638 32.500 -1.013 0.000 0.762 303 K HN 0.119 nan 8.250 nan 0.000 0.472 304 D N -0.728 119.425 120.400 -0.412 0.000 2.333 304 D HA -0.040 4.602 4.640 0.003 0.000 0.208 304 D C 0.791 176.688 176.300 -0.671 0.000 0.984 304 D CA 1.031 54.672 54.000 -0.597 0.000 0.873 304 D CB 0.344 40.627 40.800 -0.862 0.000 0.935 304 D HN 0.331 nan 8.370 nan 0.000 0.521 305 Y N -0.608 119.682 120.300 -0.017 0.000 2.423 305 Y HA 0.206 4.757 4.550 0.002 0.000 0.257 305 Y C 0.806 176.677 175.900 -0.048 0.000 1.087 305 Y CA -0.324 57.786 58.100 0.015 0.000 1.258 305 Y CB 0.429 38.986 38.460 0.162 0.000 1.237 305 Y HN -0.323 nan 8.280 nan 0.000 0.517 306 V N 2.050 122.036 119.914 0.120 0.000 2.686 306 V HA 0.275 4.397 4.120 0.003 0.000 0.295 306 V C -0.096 175.968 176.094 -0.050 0.000 1.057 306 V CA -0.675 61.660 62.300 0.059 0.000 1.012 306 V CB 1.596 33.580 31.823 0.267 0.000 1.006 306 V HN 0.184 nan 8.190 nan 0.000 0.477 307 E N 2.695 122.794 120.200 -0.169 0.000 2.383 307 E HA 0.506 4.858 4.350 0.003 0.000 0.275 307 E C -1.651 174.931 176.600 -0.030 0.000 0.918 307 E CA -0.883 55.424 56.400 -0.156 0.000 0.764 307 E CB 2.501 31.970 29.700 -0.385 0.000 1.252 307 E HN 0.351 nan 8.360 nan 0.000 0.449 308 I N 1.917 122.529 120.570 0.069 0.000 2.336 308 I HA 0.293 4.465 4.170 0.003 0.000 0.292 308 I C -0.428 175.765 176.117 0.127 0.000 0.991 308 I CA -0.515 60.845 61.300 0.100 0.000 1.227 308 I CB 0.982 39.069 38.000 0.144 0.000 1.366 308 I HN 0.450 nan 8.210 nan 0.000 0.466 309 D N 4.775 125.239 120.400 0.107 0.000 2.408 309 D HA 0.389 5.031 4.640 0.003 0.000 0.243 309 D C 0.921 177.088 176.300 -0.221 0.000 1.075 309 D CA -0.238 53.820 54.000 0.097 0.000 0.832 309 D CB 2.023 43.011 40.800 0.313 0.000 1.162 309 D HN 0.591 nan 8.370 nan 0.000 0.515 310 Q N 2.909 122.592 119.800 -0.196 0.000 2.197 310 Q HA -0.249 4.092 4.340 0.003 0.000 0.207 310 Q C 2.159 177.999 176.000 -0.268 0.000 0.984 310 Q CA 2.757 58.424 55.803 -0.227 0.000 0.869 310 Q CB -1.201 27.599 28.738 0.103 0.000 0.906 310 Q HN 0.697 nan 8.270 nan 0.000 0.426 311 R N -0.540 119.796 120.500 -0.274 0.000 2.211 311 R HA -0.109 4.233 4.340 0.003 0.000 0.240 311 R C 1.898 177.902 176.300 -0.493 0.000 1.144 311 R CA 1.703 57.575 56.100 -0.380 0.000 0.992 311 R CB -1.329 28.666 30.300 -0.509 0.000 0.869 311 R HN 0.893 nan 8.270 nan 0.000 0.462 312 Y N -1.181 118.965 120.300 -0.257 0.000 2.461 312 Y HA 0.347 4.899 4.550 0.002 0.000 0.277 312 Y C -0.158 175.680 175.900 -0.104 0.000 1.182 312 Y CA -1.009 56.984 58.100 -0.179 0.000 1.276 312 Y CB 0.159 38.516 38.460 -0.172 0.000 1.087 312 Y HN 0.157 nan 8.280 nan 0.000 0.519 313 F N 0.280 120.278 119.950 0.081 0.000 2.385 313 F HA 0.508 5.037 4.527 0.004 0.000 0.336 313 F C 0.462 176.233 175.800 -0.049 0.000 1.100 313 F CA -1.660 56.362 58.000 0.036 0.000 1.116 313 F CB 0.727 39.737 39.000 0.016 0.000 1.166 313 F HN -0.222 nan 8.300 nan 0.000 0.511 314 R N 2.715 123.296 120.500 0.136 0.000 2.457 314 R HA 0.359 4.701 4.340 0.003 0.000 0.284 314 R C -1.605 174.533 176.300 -0.269 0.000 1.024 314 R CA -1.551 54.461 56.100 -0.146 0.000 1.025 314 R CB 0.012 30.286 30.300 -0.044 0.000 1.063 314 R HN 0.276 nan 8.270 nan 0.000 0.493 315 P HA -0.099 nan 4.420 nan 0.000 0.217 315 P C -0.794 176.394 177.300 -0.187 0.000 1.148 315 P CA 1.286 64.152 63.100 -0.390 0.000 0.828 315 P CB 0.418 31.790 31.700 -0.547 0.000 0.783 316 A N -0.831 121.900 122.820 -0.148 0.000 2.402 316 A HA 0.523 4.845 4.320 0.003 0.000 0.291 316 A C -0.829 176.826 177.584 0.118 0.000 1.051 316 A CA -0.399 51.679 52.037 0.068 0.000 0.716 316 A CB 1.221 20.348 19.000 0.212 0.000 1.223 316 A HN -0.127 nan 8.150 nan 0.000 0.425 317 E N 1.191 121.437 120.200 0.077 0.000 2.227 317 E HA 0.630 4.982 4.350 0.003 0.000 0.268 317 E C -1.221 175.435 176.600 0.094 0.000 0.990 317 E CA -0.393 56.060 56.400 0.089 0.000 0.856 317 E CB 1.712 31.437 29.700 0.042 0.000 1.159 317 E HN 0.392 nan 8.360 nan 0.000 0.401 318 V N 4.720 124.691 119.914 0.095 0.000 2.311 318 V HA 0.144 4.266 4.120 0.003 0.000 0.275 318 V C -0.034 176.090 176.094 0.050 0.000 1.022 318 V CA -0.471 61.875 62.300 0.078 0.000 0.830 318 V CB 1.080 32.953 31.823 0.083 0.000 1.012 318 V HN 0.714 nan 8.190 nan 0.000 0.452 319 D N 2.886 123.306 120.400 0.033 0.000 2.075 319 D HA -0.068 4.574 4.640 0.003 0.000 0.196 319 D C 0.899 177.200 176.300 0.001 0.000 0.985 319 D CA 1.538 55.547 54.000 0.015 0.000 0.834 319 D CB 0.155 40.958 40.800 0.004 0.000 0.987 319 D HN 0.616 nan 8.370 nan 0.000 0.452 320 N N -0.462 118.239 118.700 0.002 0.000 2.410 320 N HA 0.400 5.142 4.740 0.003 0.000 0.287 320 N C -1.635 173.882 175.510 0.013 0.000 1.044 320 N CA -0.346 52.694 53.050 -0.015 0.000 0.881 320 N CB 1.147 39.619 38.487 -0.025 0.000 1.405 320 N HN -0.113 nan 8.380 nan 0.000 0.490 321 L N 2.951 124.180 121.223 0.009 0.000 2.376 321 L HA 0.466 4.808 4.340 0.003 0.000 0.275 321 L C -0.787 176.154 176.870 0.118 0.000 0.987 321 L CA -0.514 54.402 54.840 0.128 0.000 0.828 321 L CB 1.973 44.123 42.059 0.151 0.000 1.249 321 L HN 0.567 nan 8.230 nan 0.000 0.409 322 Q N 2.158 122.033 119.800 0.124 0.000 2.263 322 Q HA 0.514 4.856 4.340 0.003 0.000 0.262 322 Q C -0.824 174.996 176.000 -0.301 0.000 0.984 322 Q CA -0.504 55.239 55.803 -0.101 0.000 0.813 322 Q CB 2.463 31.123 28.738 -0.130 0.000 1.299 322 Q HN 0.768 nan 8.270 nan 0.000 0.428 323 G N 1.502 109.794 108.800 -0.847 0.000 2.528 323 G HA2 0.304 4.266 3.960 0.003 0.000 0.289 323 G HA3 0.304 4.266 3.960 0.003 0.000 0.289 323 G C -0.948 173.687 174.900 -0.440 0.000 1.192 323 G CA -0.138 44.334 45.100 -1.046 0.000 0.921 323 G HN 0.609 nan 8.290 nan 0.000 0.512 324 D N -0.125 120.103 120.400 -0.287 0.000 2.446 324 D HA 0.445 5.086 4.640 0.003 0.000 0.251 324 D C 0.513 176.774 176.300 -0.065 0.000 1.137 324 D CA -0.582 53.337 54.000 -0.136 0.000 0.890 324 D CB 0.944 41.685 40.800 -0.099 0.000 1.071 324 D HN 0.352 nan 8.370 nan 0.000 0.528 325 A N 2.667 125.466 122.820 -0.034 0.000 2.532 325 A HA 0.212 4.534 4.320 0.003 0.000 0.273 325 A C 1.720 179.357 177.584 0.088 0.000 1.342 325 A CA -0.205 51.862 52.037 0.051 0.000 0.929 325 A CB -0.114 18.953 19.000 0.112 0.000 1.051 325 A HN 0.436 nan 8.150 nan 0.000 0.521 326 S N 0.411 116.142 115.700 0.053 0.000 2.370 326 S HA -0.199 4.273 4.470 0.003 0.000 0.226 326 S C 1.972 176.626 174.600 0.089 0.000 1.033 326 S CA 1.775 60.008 58.200 0.056 0.000 1.011 326 S CB -0.143 63.074 63.200 0.029 0.000 0.852 326 S HN 0.765 nan 8.310 nan 0.000 0.457 327 K N 1.300 121.764 120.400 0.107 0.000 2.097 327 K HA -0.041 4.280 4.320 0.003 0.000 0.206 327 K C 2.240 178.979 176.600 0.232 0.000 1.049 327 K CA 1.089 57.469 56.287 0.155 0.000 0.933 327 K CB -0.310 32.276 32.500 0.144 0.000 0.717 327 K HN 0.317 nan 8.250 nan 0.000 0.442 328 A N 1.125 124.079 122.820 0.223 0.000 1.873 328 A HA -0.170 4.152 4.320 0.003 0.000 0.215 328 A C 2.306 180.002 177.584 0.187 0.000 1.186 328 A CA 2.395 54.540 52.037 0.181 0.000 0.616 328 A CB -0.864 18.219 19.000 0.138 0.000 0.823 328 A HN 0.432 nan 8.150 nan 0.000 0.442 329 K N -1.024 119.488 120.400 0.187 0.000 2.002 329 K HA -0.077 4.245 4.320 0.003 0.000 0.209 329 K C 2.204 178.863 176.600 0.098 0.000 1.048 329 K CA 2.486 58.852 56.287 0.133 0.000 0.930 329 K CB -1.689 30.862 32.500 0.085 0.000 0.714 329 K HN 0.787 nan 8.250 nan 0.000 0.438 330 E N 0.294 120.550 120.200 0.094 0.000 2.077 330 E HA -0.021 4.331 4.350 0.003 0.000 0.193 330 E C 2.326 178.981 176.600 0.090 0.000 0.989 330 E CA 1.678 58.126 56.400 0.080 0.000 0.800 330 E CB -0.749 28.994 29.700 0.072 0.000 0.746 330 E HN 0.374 nan 8.360 nan 0.000 0.452 331 V N 0.062 120.049 119.914 0.123 0.000 2.374 331 V HA 0.020 4.142 4.120 0.003 0.000 0.241 331 V C 2.626 178.770 176.094 0.084 0.000 1.034 331 V CA 1.297 63.676 62.300 0.132 0.000 1.037 331 V CB -0.153 31.820 31.823 0.250 0.000 0.682 331 V HN 0.508 nan 8.190 nan 0.000 0.463 332 L N 0.445 121.694 121.223 0.044 0.000 2.375 332 L HA 0.325 4.667 4.340 0.003 0.000 0.215 332 L C 1.701 178.621 176.870 0.082 0.000 1.108 332 L CA 0.921 55.758 54.840 -0.003 0.000 0.830 332 L CB -0.566 41.418 42.059 -0.126 0.000 0.959 332 L HN 0.578 nan 8.230 nan 0.000 0.457 333 G N -0.114 108.748 108.800 0.104 0.000 2.198 333 G HA2 -0.305 3.657 3.960 0.003 0.000 0.257 333 G HA3 -0.305 3.657 3.960 0.003 0.000 0.257 333 G C -0.342 174.630 174.900 0.121 0.000 1.042 333 G CA -0.013 45.143 45.100 0.094 0.000 0.791 333 G HN 0.397 nan 8.290 nan 0.000 0.502 334 W N 0.614 121.896 121.300 -0.030 0.000 2.417 334 W HA 0.654 5.316 4.660 0.003 0.000 0.317 334 W C 0.070 176.564 176.519 -0.042 0.000 1.121 334 W CA 0.182 57.501 57.345 -0.045 0.000 1.208 334 W CB 0.830 30.232 29.460 -0.097 0.000 1.253 334 W HN 0.723 nan 8.180 nan 0.000 0.533 335 K N 6.544 126.284 120.400 -1.100 0.000 2.525 335 K HA 0.484 4.806 4.320 0.003 0.000 0.254 335 K C -3.033 172.723 176.600 -1.407 0.000 0.934 335 K CA -1.539 54.132 56.287 -1.027 0.000 0.802 335 K CB 1.147 33.385 32.500 -0.437 0.000 1.295 335 K HN 0.486 nan 8.250 nan 0.000 0.433 336 P HA 0.250 nan 4.420 nan 0.000 0.276 336 P C 0.530 177.688 177.300 -0.236 0.000 1.243 336 P CA 0.436 63.202 63.100 -0.556 0.000 0.768 336 P CB 1.451 33.091 31.700 -0.101 0.000 0.856 337 Q N 3.163 122.893 119.800 -0.117 0.000 2.163 337 Q HA 0.089 4.431 4.340 0.003 0.000 0.198 337 Q C 1.020 177.019 176.000 -0.001 0.000 0.954 337 Q CA 0.977 56.747 55.803 -0.055 0.000 0.851 337 Q CB -0.478 28.244 28.738 -0.026 0.000 0.928 337 Q HN 0.430 nan 8.270 nan 0.000 0.459 338 V N 1.318 121.271 119.914 0.064 0.000 2.432 338 V HA 0.635 4.757 4.120 0.003 0.000 0.275 338 V C 0.833 176.985 176.094 0.097 0.000 1.043 338 V CA -0.549 61.773 62.300 0.038 0.000 0.925 338 V CB 0.862 32.679 31.823 -0.011 0.000 0.985 338 V HN 0.503 nan 8.190 nan 0.000 0.466 339 G N 2.036 110.872 108.800 0.061 0.000 2.547 339 G HA2 0.351 4.313 3.960 0.003 0.000 0.291 339 G HA3 0.351 4.313 3.960 0.003 0.000 0.291 339 G C 0.357 175.356 174.900 0.165 0.000 1.211 339 G CA -0.396 44.781 45.100 0.129 0.000 0.950 339 G HN 0.647 nan 8.290 nan 0.000 0.504 340 F N 0.109 120.109 119.950 0.084 0.000 2.025 340 F HA -0.188 4.341 4.527 0.003 0.000 0.297 340 F C 2.759 178.500 175.800 -0.098 0.000 1.132 340 F CA 2.333 60.361 58.000 0.047 0.000 1.191 340 F CB 0.180 39.185 39.000 0.009 0.000 0.963 340 F HN 0.430 nan 8.300 nan 0.000 0.481 341 E N 0.674 120.730 120.200 -0.241 0.000 2.065 341 E HA -0.341 4.011 4.350 0.003 0.000 0.201 341 E C 2.115 178.465 176.600 -0.417 0.000 1.016 341 E CA 1.920 58.070 56.400 -0.417 0.000 0.818 341 E CB -0.742 28.841 29.700 -0.194 0.000 0.749 341 E HN 0.493 nan 8.360 nan 0.000 0.453 342 K N 0.589 120.835 120.400 -0.257 0.000 2.103 342 K HA -0.184 4.138 4.320 0.003 0.000 0.207 342 K C 2.314 178.736 176.600 -0.296 0.000 1.048 342 K CA 0.992 57.127 56.287 -0.254 0.000 0.930 342 K CB -0.172 32.228 32.500 -0.167 0.000 0.716 342 K HN 0.013 nan 8.250 nan 0.000 0.444 343 L N 0.814 121.885 121.223 -0.254 0.000 1.994 343 L HA -0.151 4.191 4.340 0.003 0.000 0.208 343 L C 2.035 178.722 176.870 -0.304 0.000 1.071 343 L CA 1.500 56.212 54.840 -0.214 0.000 0.745 343 L CB -0.540 41.499 42.059 -0.033 0.000 0.892 343 L HN -0.002 nan 8.230 nan 0.000 0.431 344 V N -0.097 119.506 119.914 -0.519 0.000 2.332 344 V HA -0.328 3.794 4.120 0.003 0.000 0.248 344 V C 2.571 178.335 176.094 -0.550 0.000 1.055 344 V CA 2.269 64.159 62.300 -0.682 0.000 1.038 344 V CB -0.826 30.310 31.823 -1.146 0.000 0.651 344 V HN 0.470 nan 8.190 nan 0.000 0.450 345 K N -0.606 119.433 120.400 -0.603 0.000 2.217 345 K HA -0.057 4.265 4.320 0.003 0.000 0.202 345 K C 2.140 178.517 176.600 -0.371 0.000 1.051 345 K CA 1.268 57.140 56.287 -0.692 0.000 0.952 345 K CB -0.185 31.756 32.500 -0.931 0.000 0.736 345 K HN 0.438 nan 8.250 nan 0.000 0.453 346 M N 0.374 119.793 119.600 -0.302 0.000 2.156 346 M HA -0.124 4.358 4.480 0.003 0.000 0.264 346 M C 1.940 178.160 176.300 -0.134 0.000 1.067 346 M CA 1.558 56.733 55.300 -0.209 0.000 1.131 346 M CB 0.056 32.496 32.600 -0.266 0.000 1.368 346 M HN 0.147 nan 8.290 nan 0.000 0.416 347 M N -0.487 119.035 119.600 -0.129 0.000 2.156 347 M HA -0.153 4.329 4.480 0.003 0.000 0.264 347 M C 2.005 178.276 176.300 -0.049 0.000 1.067 347 M CA 1.133 56.402 55.300 -0.051 0.000 1.131 347 M CB -0.314 32.283 32.600 -0.005 0.000 1.368 347 M HN 0.166 nan 8.290 nan 0.000 0.416 348 V N 0.476 120.336 119.914 -0.090 0.000 2.343 348 V HA -0.275 3.847 4.120 0.003 0.000 0.247 348 V C 1.710 177.802 176.094 -0.003 0.000 1.051 348 V CA 1.850 64.122 62.300 -0.047 0.000 1.036 348 V CB -0.785 31.025 31.823 -0.022 0.000 0.654 348 V HN 0.388 nan 8.190 nan 0.000 0.451 349 D N -0.209 120.204 120.400 0.021 0.000 2.104 349 D HA -0.149 4.493 4.640 0.003 0.000 0.194 349 D C 2.302 178.596 176.300 -0.011 0.000 0.994 349 D CA 1.188 55.205 54.000 0.029 0.000 0.830 349 D CB -0.197 40.620 40.800 0.028 0.000 0.959 349 D HN 0.418 nan 8.370 nan 0.000 0.452 350 E N 0.762 120.951 120.200 -0.018 0.000 2.031 350 E HA -0.142 4.210 4.350 0.003 0.000 0.193 350 E C 1.717 178.306 176.600 -0.018 0.000 0.994 350 E CA 0.912 57.302 56.400 -0.016 0.000 0.800 350 E CB -0.407 29.291 29.700 -0.004 0.000 0.752 350 E HN 0.304 nan 8.360 nan 0.000 0.447 351 D N 0.437 120.826 120.400 -0.018 0.000 2.264 351 D HA -0.102 4.540 4.640 0.003 0.000 0.208 351 D C 1.968 178.243 176.300 -0.042 0.000 0.966 351 D CA 0.268 54.254 54.000 -0.023 0.000 0.864 351 D CB -0.120 40.668 40.800 -0.021 0.000 0.933 351 D HN 0.049 nan 8.370 nan 0.000 0.499 352 L N 0.898 122.091 121.223 -0.049 0.000 2.044 352 L HA -0.097 4.245 4.340 0.003 0.000 0.205 352 L C 2.037 178.874 176.870 -0.054 0.000 1.075 352 L CA 1.703 56.504 54.840 -0.066 0.000 0.747 352 L CB -0.507 41.509 42.059 -0.072 0.000 0.903 352 L HN -0.205 nan 8.230 nan 0.000 0.435 353 E N -0.354 119.821 120.200 -0.043 0.000 2.153 353 E HA -0.226 4.126 4.350 0.003 0.000 0.194 353 E C 2.179 178.758 176.600 -0.034 0.000 0.988 353 E CA 1.484 57.861 56.400 -0.039 0.000 0.811 353 E CB -0.473 29.208 29.700 -0.032 0.000 0.746 353 E HN 0.564 nan 8.360 nan 0.000 0.466 354 L N -0.566 120.640 121.223 -0.030 0.000 2.072 354 L HA -0.072 4.270 4.340 0.003 0.000 0.205 354 L C 2.231 179.087 176.870 -0.025 0.000 1.079 354 L CA 1.276 56.102 54.840 -0.022 0.000 0.752 354 L CB -0.435 41.615 42.059 -0.014 0.000 0.906 354 L HN 0.293 nan 8.230 nan 0.000 0.436 355 A N 0.223 123.023 122.820 -0.033 0.000 1.933 355 A HA -0.232 4.090 4.320 0.003 0.000 0.218 355 A C 2.530 180.092 177.584 -0.037 0.000 1.175 355 A CA 2.167 54.182 52.037 -0.036 0.000 0.628 355 A CB -0.707 18.262 19.000 -0.052 0.000 0.814 355 A HN 0.419 nan 8.150 nan 0.000 0.444 356 K N 0.265 120.640 120.400 -0.043 0.000 2.026 356 K HA -0.115 4.207 4.320 0.003 0.000 0.208 356 K C 2.140 178.716 176.600 -0.040 0.000 1.048 356 K CA 1.524 57.785 56.287 -0.043 0.000 0.929 356 K CB -0.688 31.783 32.500 -0.048 0.000 0.713 356 K HN 0.652 nan 8.250 nan 0.000 0.439 357 R N 0.207 120.684 120.500 -0.038 0.000 2.096 357 R HA -0.108 4.233 4.340 0.003 0.000 0.235 357 R C 2.474 178.754 176.300 -0.034 0.000 1.127 357 R CA 1.598 57.674 56.100 -0.040 0.000 0.968 357 R CB -0.187 30.092 30.300 -0.034 0.000 0.861 357 R HN 0.680 nan 8.270 nan 0.000 0.440 358 E N 0.764 120.951 120.200 -0.022 0.000 2.031 358 E HA -0.214 4.138 4.350 0.003 0.000 0.193 358 E C 1.981 178.575 176.600 -0.011 0.000 0.994 358 E CA 1.062 57.456 56.400 -0.010 0.000 0.800 358 E CB -0.042 29.656 29.700 -0.004 0.000 0.752 358 E HN 0.207 nan 8.360 nan 0.000 0.447 359 K N 0.916 121.305 120.400 -0.018 0.000 2.074 359 K HA -0.197 4.125 4.320 0.003 0.000 0.209 359 K C 2.108 178.694 176.600 -0.022 0.000 1.048 359 K CA 1.407 57.684 56.287 -0.017 0.000 0.926 359 K CB -0.070 32.416 32.500 -0.024 0.000 0.713 359 K HN -0.029 nan 8.250 nan 0.000 0.444 360 V N 1.688 121.579 119.914 -0.038 0.000 2.295 360 V HA -0.265 3.857 4.120 0.003 0.000 0.246 360 V C 2.306 178.357 176.094 -0.070 0.000 1.049 360 V CA 1.707 63.972 62.300 -0.059 0.000 1.024 360 V CB -0.351 31.425 31.823 -0.079 0.000 0.648 360 V HN 0.344 nan 8.190 nan 0.000 0.447 361 L N -0.554 120.634 121.223 -0.060 0.000 2.141 361 L HA -0.117 4.225 4.340 0.003 0.000 0.209 361 L C 2.407 179.312 176.870 0.057 0.000 1.094 361 L CA 0.935 55.755 54.840 -0.032 0.000 0.763 361 L CB -0.614 41.452 42.059 0.012 0.000 0.908 361 L HN 0.224 nan 8.230 nan 0.000 0.437 362 V N -0.548 119.388 119.914 0.036 0.000 2.323 362 V HA -0.237 3.884 4.120 0.003 0.000 0.244 362 V C 2.052 178.172 176.094 0.045 0.000 1.041 362 V CA 1.702 64.029 62.300 0.046 0.000 1.025 362 V CB -0.474 31.366 31.823 0.027 0.000 0.656 362 V HN 0.373 nan 8.190 nan 0.000 0.451 363 D N 0.791 121.204 120.400 0.022 0.000 2.144 363 D HA -0.091 4.551 4.640 0.003 0.000 0.199 363 D C 1.983 178.303 176.300 0.034 0.000 0.984 363 D CA 1.636 55.646 54.000 0.017 0.000 0.834 363 D CB -0.192 40.607 40.800 -0.003 0.000 0.955 363 D HN 0.464 nan 8.370 nan 0.000 0.465 364 A N -0.425 122.419 122.820 0.040 0.000 2.238 364 A HA 0.412 4.734 4.320 0.003 0.000 0.208 364 A C 1.596 179.326 177.584 0.243 0.000 1.177 364 A CA 0.906 52.994 52.037 0.085 0.000 0.804 364 A CB -0.238 18.730 19.000 -0.053 0.000 0.823 364 A HN 0.225 nan 8.150 nan 0.000 0.482 365 G N -2.255 106.658 108.800 0.189 0.000 2.182 365 G HA2 -0.308 3.654 3.960 0.003 0.000 0.248 365 G HA3 -0.308 3.654 3.960 0.003 0.000 0.248 365 G C 0.278 175.290 174.900 0.187 0.000 1.042 365 G CA 0.637 45.830 45.100 0.155 0.000 0.775 365 G HN 0.464 nan 8.290 nan 0.000 0.501 366 Y N -0.856 119.441 120.300 -0.006 0.000 2.481 366 Y HA 0.574 5.125 4.550 0.003 0.000 0.258 366 Y C 1.876 177.773 175.900 -0.006 0.000 1.103 366 Y CA 0.558 58.654 58.100 -0.007 0.000 1.287 366 Y CB 0.385 38.840 38.460 -0.008 0.000 1.108 366 Y HN 0.361 nan 8.280 nan 0.000 0.529 367 M N 0.000 119.683 119.600 0.139 0.000 2.572 367 M HA 0.000 4.482 4.480 0.003 0.000 0.227 367 M CA 0.000 55.345 55.300 0.075 0.000 0.988 367 M CB 0.000 32.641 32.600 0.068 0.000 1.302 367 M HN 0.000 nan 8.290 nan 0.000 0.411