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_D DATA FIRST_RESID 28 DATA SEQUENCE RKIALITGIT GQDGSYLTEF LLGKGYEVHG LIRRSSNFNT QRINHIYIXX DATA SEQUENCE XXXXXXLMKL HYADLTDASS LRRWIDVIKP DEVYNLAAQS HVAVSFEIPD DATA SEQUENCE YTADVVATGA LRLLEAVRSH TIDSGRTVKY YQAGSSEMFG STPPPQSETT DATA SEQUENCE PFHPRSPYAA SKCAAHWYTV NYREAYGLFA CNGILFNHES PRRGENFVTR DATA SEQUENCE KITRALGRIK VGLQTKLFXX XXXASRDWGF AGDYVEAMWL MLQQEKPDDY DATA SEQUENCE VVATEEGHTV EEFLDVSFGY LGLNWKDYVE IDXXXXXXXX XDNLQGDASK DATA SEQUENCE AKEVLGWKPQ VGFEKLVKMM VDEDLELAKR EKVLV 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 0.000 176.248 176.300 -0.087 0.000 0.893 28 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 28 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 29 K N 4.419 124.691 120.400 -0.213 0.000 2.448 29 K HA 0.219 4.538 4.320 -0.002 0.000 0.278 29 K C -0.087 176.457 176.600 -0.093 0.000 1.009 29 K CA 0.303 56.428 56.287 -0.269 0.000 0.995 29 K CB 0.605 32.687 32.500 -0.696 0.000 0.917 29 K HN 0.398 nan 8.250 nan 0.000 0.481 30 I N 2.350 122.966 120.570 0.078 0.000 2.378 30 I HA 0.309 4.478 4.170 -0.002 0.000 0.291 30 I C -0.221 176.091 176.117 0.326 0.000 0.992 30 I CA -0.650 60.781 61.300 0.218 0.000 1.154 30 I CB 1.822 39.922 38.000 0.166 0.000 1.315 30 I HN 0.581 nan 8.210 nan 0.000 0.448 31 A N 6.706 129.773 122.820 0.411 0.000 2.350 31 A HA 0.806 5.125 4.320 -0.002 0.000 0.324 31 A C -1.306 176.459 177.584 0.301 0.000 1.118 31 A CA -0.503 51.767 52.037 0.389 0.000 0.783 31 A CB 1.621 20.866 19.000 0.408 0.000 1.236 31 A HN 0.575 nan 8.150 nan 0.000 0.457 32 L N 3.113 124.490 121.223 0.257 0.000 2.325 32 L HA 0.717 5.056 4.340 -0.002 0.000 0.281 32 L C -1.143 175.847 176.870 0.200 0.000 1.004 32 L CA -0.336 54.628 54.840 0.207 0.000 0.823 32 L CB 0.891 43.034 42.059 0.141 0.000 1.236 32 L HN 0.574 nan 8.230 nan 0.000 0.415 33 I N 4.300 124.961 120.570 0.151 0.000 2.389 33 I HA 0.375 4.544 4.170 -0.002 0.000 0.288 33 I C 0.078 176.241 176.117 0.076 0.000 0.999 33 I CA -0.585 60.788 61.300 0.122 0.000 1.129 33 I CB 2.051 40.078 38.000 0.046 0.000 1.288 33 I HN 0.690 nan 8.210 nan 0.000 0.444 34 T N 1.264 115.868 114.554 0.083 0.000 2.909 34 T HA 0.546 4.895 4.350 -0.002 0.000 0.286 34 T C 0.915 175.651 174.700 0.059 0.000 1.002 34 T CA 0.037 62.177 62.100 0.066 0.000 1.074 34 T CB 1.604 70.517 68.868 0.074 0.000 0.984 34 T HN 1.071 nan 8.240 nan 0.000 0.495 35 G N 2.024 110.851 108.800 0.045 0.000 2.225 35 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.264 35 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.264 35 G C 0.460 175.369 174.900 0.014 0.000 1.060 35 G CA 0.244 45.368 45.100 0.042 0.000 0.833 35 G HN 0.996 nan 8.290 nan 0.000 0.498 36 I N 0.462 121.023 120.570 -0.014 0.000 2.614 36 I HA -0.096 4.073 4.170 -0.002 0.000 0.258 36 I C 2.631 178.708 176.117 -0.067 0.000 1.189 36 I CA 2.103 63.374 61.300 -0.049 0.000 1.462 36 I CB 0.053 38.007 38.000 -0.077 0.000 1.092 36 I HN 0.423 nan 8.210 nan 0.000 0.442 37 T N -1.909 112.608 114.554 -0.061 0.000 3.113 37 T HA 0.180 4.529 4.350 -0.002 0.000 0.256 37 T C 1.053 175.724 174.700 -0.049 0.000 1.131 37 T CA 0.247 62.300 62.100 -0.078 0.000 1.074 37 T CB -0.588 68.226 68.868 -0.090 0.000 0.944 37 T HN 0.337 nan 8.240 nan 0.000 0.516 38 G N 0.213 109.002 108.800 -0.018 0.000 2.563 38 G HA2 0.332 4.291 3.960 -0.002 0.000 0.283 38 G HA3 0.332 4.291 3.960 -0.002 0.000 0.283 38 G C 0.536 175.438 174.900 0.003 0.000 1.309 38 G CA -0.276 44.827 45.100 0.006 0.000 1.022 38 G HN 0.310 nan 8.290 nan 0.000 0.501 39 Q N -0.971 118.841 119.800 0.019 0.000 1.985 39 Q HA -0.184 4.155 4.340 -0.002 0.000 0.207 39 Q C 1.820 177.900 176.000 0.133 0.000 0.996 39 Q CA 2.311 58.151 55.803 0.062 0.000 0.851 39 Q CB -0.237 28.512 28.738 0.018 0.000 0.921 39 Q HN 0.564 nan 8.270 nan 0.000 0.418 40 D N -0.434 120.025 120.400 0.099 0.000 2.117 40 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 40 D C 1.744 178.064 176.300 0.035 0.000 0.987 40 D CA 1.412 55.468 54.000 0.094 0.000 0.829 40 D CB -0.743 40.116 40.800 0.099 0.000 0.961 40 D HN 0.533 nan 8.370 nan 0.000 0.460 41 G N 0.507 109.311 108.800 0.007 0.000 2.440 41 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 41 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 41 G C 1.743 176.600 174.900 -0.071 0.000 1.154 41 G CA 1.845 46.921 45.100 -0.040 0.000 0.767 41 G HN 0.438 nan 8.290 nan 0.000 0.552 42 S N -0.158 115.494 115.700 -0.079 0.000 2.368 42 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 42 S C 2.171 176.649 174.600 -0.202 0.000 1.030 42 S CA 1.497 59.601 58.200 -0.161 0.000 0.999 42 S CB -0.713 62.355 63.200 -0.219 0.000 0.844 42 S HN 0.465 nan 8.310 nan 0.000 0.459 43 Y N 1.110 121.363 120.300 -0.079 0.000 2.220 43 Y HA 0.150 4.699 4.550 -0.002 0.000 0.291 43 Y C 2.460 178.293 175.900 -0.112 0.000 1.129 43 Y CA 0.757 58.800 58.100 -0.095 0.000 1.161 43 Y CB -0.449 37.905 38.460 -0.176 0.000 0.997 43 Y HN 0.276 nan 8.280 nan 0.000 0.522 44 L N -0.336 120.874 121.223 -0.021 0.000 2.131 44 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 44 L C 2.080 178.866 176.870 -0.139 0.000 1.092 44 L CA 2.010 56.760 54.840 -0.150 0.000 0.759 44 L CB -1.037 40.843 42.059 -0.300 0.000 0.903 44 L HN 0.133 nan 8.230 nan 0.000 0.435 45 T N -0.378 114.099 114.554 -0.127 0.000 2.674 45 T HA -0.184 4.165 4.350 -0.002 0.000 0.265 45 T C 1.668 176.295 174.700 -0.121 0.000 1.039 45 T CA 1.859 63.876 62.100 -0.138 0.000 1.150 45 T CB -0.204 68.576 68.868 -0.146 0.000 0.864 45 T HN 0.492 nan 8.240 nan 0.000 0.427 46 E N 0.201 120.350 120.200 -0.085 0.000 2.077 46 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 46 E C 1.915 178.487 176.600 -0.047 0.000 0.989 46 E CA 0.971 57.335 56.400 -0.061 0.000 0.800 46 E CB -0.302 29.395 29.700 -0.006 0.000 0.746 46 E HN 0.416 nan 8.360 nan 0.000 0.452 47 F N 1.672 121.522 119.950 -0.167 0.000 2.069 47 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 47 F C 1.994 177.589 175.800 -0.342 0.000 1.113 47 F CA 1.462 59.319 58.000 -0.238 0.000 1.214 47 F CB -0.225 38.611 39.000 -0.274 0.000 0.978 47 F HN -0.091 nan 8.300 nan 0.000 0.474 48 L N -0.372 120.653 121.223 -0.329 0.000 2.083 48 L HA -0.249 4.090 4.340 -0.002 0.000 0.209 48 L C 2.506 179.222 176.870 -0.257 0.000 1.083 48 L CA 1.084 55.620 54.840 -0.507 0.000 0.752 48 L CB -0.836 40.909 42.059 -0.524 0.000 0.899 48 L HN 0.253 nan 8.230 nan 0.000 0.433 49 L N -0.280 120.833 121.223 -0.184 0.000 2.017 49 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 49 L C 2.642 179.426 176.870 -0.142 0.000 1.073 49 L CA 1.464 56.236 54.840 -0.113 0.000 0.745 49 L CB -1.112 40.879 42.059 -0.114 0.000 0.894 49 L HN 0.322 nan 8.230 nan 0.000 0.432 50 G N -0.572 108.095 108.800 -0.223 0.000 2.498 50 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.219 50 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.219 50 G C 1.537 176.272 174.900 -0.276 0.000 1.119 50 G CA 0.365 45.323 45.100 -0.237 0.000 0.766 50 G HN 0.158 nan 8.290 nan 0.000 0.552 51 K N 0.181 120.384 120.400 -0.327 0.000 2.417 51 K HA 0.162 4.481 4.320 -0.002 0.000 0.196 51 K C 1.642 178.236 176.600 -0.010 0.000 1.023 51 K CA 0.507 56.655 56.287 -0.232 0.000 1.122 51 K CB 0.341 32.638 32.500 -0.339 0.000 0.850 51 K HN 0.333 nan 8.250 nan 0.000 0.521 52 G N 1.139 109.927 108.800 -0.020 0.000 2.159 52 G HA2 -0.304 3.656 3.960 -0.002 0.000 0.256 52 G HA3 -0.304 3.656 3.960 -0.002 0.000 0.256 52 G C -0.014 174.905 174.900 0.032 0.000 0.977 52 G CA 0.049 45.144 45.100 -0.009 0.000 0.652 52 G HN 0.253 nan 8.290 nan 0.000 0.531 53 Y N 0.706 120.964 120.300 -0.071 0.000 2.426 53 Y HA 0.417 4.967 4.550 -0.002 0.000 0.344 53 Y C 1.028 176.918 175.900 -0.017 0.000 1.256 53 Y CA 0.389 58.479 58.100 -0.016 0.000 1.451 53 Y CB 0.605 39.062 38.460 -0.004 0.000 1.342 53 Y HN 0.270 nan 8.280 nan 0.000 0.600 54 E N 1.648 121.964 120.200 0.194 0.000 2.109 54 E HA 0.475 4.824 4.350 -0.002 0.000 0.278 54 E C -1.788 174.911 176.600 0.164 0.000 0.954 54 E CA -0.510 55.962 56.400 0.120 0.000 0.779 54 E CB 0.747 30.529 29.700 0.136 0.000 1.093 54 E HN 0.392 nan 8.360 nan 0.000 0.401 55 V N 5.736 125.661 119.914 0.018 0.000 2.398 55 V HA 0.279 4.398 4.120 -0.002 0.000 0.286 55 V C -0.349 175.647 176.094 -0.162 0.000 1.026 55 V CA -0.688 61.612 62.300 0.001 0.000 0.868 55 V CB 1.342 33.134 31.823 -0.051 0.000 0.982 55 V HN 0.704 nan 8.190 nan 0.000 0.443 56 H N 2.884 121.981 119.070 0.045 0.000 2.489 56 H HA 0.634 5.189 4.556 -0.001 0.000 0.343 56 H C 0.134 175.460 175.328 -0.003 0.000 1.086 56 H CA -0.211 55.859 56.048 0.037 0.000 1.198 56 H CB 2.448 32.315 29.762 0.175 0.000 1.490 56 H HN 0.828 nan 8.280 nan 0.000 0.504 57 G N 2.808 111.590 108.800 -0.031 0.000 2.495 57 G HA2 0.495 4.455 3.960 -0.002 0.000 0.318 57 G HA3 0.495 4.455 3.960 -0.002 0.000 0.318 57 G C -0.775 174.058 174.900 -0.111 0.000 1.257 57 G CA -0.682 44.383 45.100 -0.058 0.000 0.962 57 G HN 0.427 nan 8.290 nan 0.000 0.483 58 L N 2.081 123.270 121.223 -0.056 0.000 2.289 58 L HA 0.598 4.937 4.340 -0.002 0.000 0.285 58 L C 0.148 176.978 176.870 -0.067 0.000 1.049 58 L CA -0.735 54.059 54.840 -0.077 0.000 0.804 58 L CB 1.323 43.391 42.059 0.015 0.000 1.195 58 L HN 0.543 nan 8.230 nan 0.000 0.428 59 I N -0.303 120.211 120.570 -0.094 0.000 2.785 59 I HA 0.589 4.758 4.170 -0.002 0.000 0.302 59 I C -0.558 175.620 176.117 0.102 0.000 1.069 59 I CA -1.033 60.242 61.300 -0.042 0.000 1.045 59 I CB 2.098 40.012 38.000 -0.143 0.000 1.236 59 I HN 0.528 nan 8.210 nan 0.000 0.429 60 R N 2.841 123.415 120.500 0.124 0.000 2.404 60 R HA 0.407 4.746 4.340 -0.002 0.000 0.291 60 R C -0.150 176.289 176.300 0.232 0.000 1.025 60 R CA -0.907 55.300 56.100 0.178 0.000 0.991 60 R CB 1.140 31.514 30.300 0.123 0.000 1.053 60 R HN 0.568 nan 8.270 nan 0.000 0.479 61 R N 1.604 122.226 120.500 0.204 0.000 2.490 61 R HA 0.135 4.474 4.340 -0.002 0.000 0.280 61 R C -0.868 175.472 176.300 0.065 0.000 1.077 61 R CA 0.316 56.473 56.100 0.096 0.000 1.065 61 R CB 0.841 31.028 30.300 -0.189 0.000 1.003 61 R HN 0.886 nan 8.270 nan 0.000 0.470 62 S N 0.381 116.120 115.700 0.065 0.000 2.579 62 S HA 0.148 4.617 4.470 -0.002 0.000 0.272 62 S C 0.561 175.187 174.600 0.044 0.000 1.141 62 S CA -0.298 57.929 58.200 0.045 0.000 0.843 62 S CB 1.510 64.738 63.200 0.046 0.000 1.122 62 S HN 0.584 nan 8.310 nan 0.000 0.468 63 S N 0.949 116.669 115.700 0.032 0.000 2.481 63 S HA 0.079 4.548 4.470 -0.002 0.000 0.231 63 S C 0.510 175.143 174.600 0.055 0.000 0.996 63 S CA 0.310 58.531 58.200 0.034 0.000 0.942 63 S CB -0.698 62.514 63.200 0.020 0.000 0.768 63 S HN 0.653 nan 8.310 nan 0.000 0.520 64 N N -0.020 118.722 118.700 0.071 0.000 2.453 64 N HA 0.393 5.132 4.740 -0.002 0.000 0.290 64 N C -1.201 174.408 175.510 0.166 0.000 1.250 64 N CA -0.859 52.257 53.050 0.109 0.000 0.815 64 N CB 1.023 39.564 38.487 0.091 0.000 1.381 64 N HN 0.286 nan 8.380 nan 0.000 0.510 65 F N 1.997 121.959 119.950 0.021 0.000 2.629 65 F HA -0.060 4.466 4.527 -0.001 0.000 0.377 65 F C 1.366 177.180 175.800 0.023 0.000 1.101 65 F CA 0.348 58.361 58.000 0.021 0.000 1.301 65 F CB 0.513 39.520 39.000 0.012 0.000 1.062 65 F HN 0.523 nan 8.300 nan 0.000 0.583 66 N N 1.825 120.272 118.700 -0.421 0.000 2.142 66 N HA -0.035 4.704 4.740 -0.002 0.000 0.233 66 N C -0.050 175.181 175.510 -0.465 0.000 1.335 66 N CA 0.406 53.258 53.050 -0.329 0.000 0.837 66 N CB -0.141 38.276 38.487 -0.117 0.000 1.238 66 N HN 0.556 nan 8.380 nan 0.000 0.501 67 T N -1.960 112.061 114.554 -0.888 0.000 3.258 67 T HA 0.248 4.597 4.350 -0.002 0.000 0.263 67 T C 0.893 175.254 174.700 -0.566 0.000 0.983 67 T CA -0.237 61.496 62.100 -0.611 0.000 0.907 67 T CB 0.592 69.189 68.868 -0.452 0.000 1.096 67 T HN -0.186 nan 8.240 nan 0.000 0.556 68 Q N 1.559 121.040 119.800 -0.530 0.000 2.135 68 Q HA 0.006 4.345 4.340 -0.002 0.000 0.204 68 Q C 2.323 178.302 176.000 -0.034 0.000 0.981 68 Q CA 1.581 57.300 55.803 -0.140 0.000 0.856 68 Q CB -0.251 28.468 28.738 -0.032 0.000 0.902 68 Q HN 0.546 nan 8.270 nan 0.000 0.425 69 R N 0.036 120.492 120.500 -0.073 0.000 2.240 69 R HA 0.101 4.440 4.340 -0.002 0.000 0.203 69 R C 1.544 177.867 176.300 0.038 0.000 1.011 69 R CA 1.041 57.118 56.100 -0.038 0.000 1.007 69 R CB 0.084 30.340 30.300 -0.074 0.000 0.911 69 R HN 0.444 nan 8.270 nan 0.000 0.468 70 I N -3.862 116.705 120.570 -0.006 0.000 4.147 70 I HA 0.144 4.313 4.170 -0.002 0.000 0.329 70 I C 1.238 177.321 176.117 -0.057 0.000 1.424 70 I CA -0.159 61.104 61.300 -0.062 0.000 1.127 70 I CB 0.006 37.917 38.000 -0.148 0.000 1.128 70 I HN -0.027 nan 8.210 nan 0.000 0.417 71 N N 2.850 121.598 118.700 0.079 0.000 2.069 71 N HA -0.305 4.434 4.740 -0.002 0.000 0.191 71 N C 2.092 177.656 175.510 0.091 0.000 1.031 71 N CA 2.193 55.321 53.050 0.128 0.000 0.852 71 N CB -0.260 38.399 38.487 0.286 0.000 1.018 71 N HN 0.659 nan 8.380 nan 0.000 0.423 72 H N 0.334 119.400 119.070 -0.007 0.000 2.489 72 H HA -0.072 4.483 4.556 -0.001 0.000 0.295 72 H C 1.883 177.187 175.328 -0.039 0.000 1.082 72 H CA 0.976 57.011 56.048 -0.021 0.000 1.295 72 H CB -0.494 29.251 29.762 -0.029 0.000 1.380 72 H HN 0.422 nan 8.280 nan 0.000 0.548 73 I N 0.403 120.632 120.570 -0.569 0.000 2.494 73 I HA -0.128 4.041 4.170 -0.002 0.000 0.250 73 I C 3.330 179.310 176.117 -0.229 0.000 1.112 73 I CA 1.005 62.031 61.300 -0.457 0.000 1.438 73 I CB -0.957 36.742 38.000 -0.501 0.000 1.111 73 I HN 0.248 nan 8.210 nan 0.000 0.431 74 Y N 1.631 121.824 120.300 -0.177 0.000 2.256 74 Y HA 0.023 4.572 4.550 -0.002 0.000 0.288 74 Y C 1.630 177.479 175.900 -0.084 0.000 1.155 74 Y CA 1.433 59.459 58.100 -0.123 0.000 1.203 74 Y CB -1.394 37.011 38.460 -0.090 0.000 0.980 74 Y HN 0.119 nan 8.280 nan 0.000 0.530 85 M N 1.613 121.095 119.600 -0.197 0.000 2.093 85 M HA 0.453 4.932 4.480 -0.002 0.000 0.297 85 M C -1.452 174.657 176.300 -0.318 0.000 0.938 85 M CA -0.392 54.755 55.300 -0.254 0.000 0.920 85 M CB 1.230 33.704 32.600 -0.210 0.000 1.517 85 M HN -0.170 nan 8.290 nan 0.000 0.427 86 K N 5.668 125.783 120.400 -0.476 0.000 2.182 86 K HA 0.628 4.948 4.320 -0.002 0.000 0.262 86 K C -1.196 174.986 176.600 -0.697 0.000 0.957 86 K CA -0.524 55.447 56.287 -0.526 0.000 0.842 86 K CB 2.224 34.436 32.500 -0.480 0.000 1.099 86 K HN 0.772 nan 8.250 nan 0.000 0.438 87 L N 3.806 124.580 121.223 -0.750 0.000 2.329 87 L HA 0.433 4.772 4.340 -0.002 0.000 0.279 87 L C -0.223 176.011 176.870 -1.060 0.000 1.014 87 L CA -0.763 53.620 54.840 -0.761 0.000 0.814 87 L CB 1.185 42.951 42.059 -0.489 0.000 1.257 87 L HN 0.469 nan 8.230 nan 0.000 0.424 88 H N 2.072 120.769 119.070 -0.622 0.000 2.679 88 H HA 0.285 4.840 4.556 -0.001 0.000 0.360 88 H C -1.209 173.728 175.328 -0.653 0.000 1.105 88 H CA -0.635 54.846 56.048 -0.945 0.000 1.196 88 H CB 1.508 30.090 29.762 -1.966 0.000 1.636 88 H HN 0.407 nan 8.280 nan 0.000 0.531 89 Y N 1.134 121.382 120.300 -0.086 0.000 2.442 89 Y HA 0.407 4.956 4.550 -0.002 0.000 0.330 89 Y C 0.753 176.785 175.900 0.219 0.000 1.129 89 Y CA 0.239 58.387 58.100 0.080 0.000 1.365 89 Y CB 0.776 39.327 38.460 0.151 0.000 1.233 89 Y HN 0.755 nan 8.280 nan 0.000 0.529 90 A N 2.515 125.531 122.820 0.327 0.000 2.540 90 A HA 0.576 4.895 4.320 -0.002 0.000 0.291 90 A C -1.940 175.770 177.584 0.210 0.000 1.083 90 A CA -0.766 51.455 52.037 0.306 0.000 0.650 90 A CB 2.011 21.198 19.000 0.311 0.000 1.292 90 A HN 0.591 nan 8.150 nan 0.000 0.435 91 D N -0.358 120.148 120.400 0.177 0.000 2.927 91 D HA 0.351 4.990 4.640 -0.002 0.000 0.219 91 D C -0.341 176.023 176.300 0.106 0.000 1.248 91 D CA -0.482 53.600 54.000 0.137 0.000 0.861 91 D CB 1.941 42.821 40.800 0.133 0.000 1.677 91 D HN 0.234 nan 8.370 nan 0.000 0.511 92 L N 2.354 123.626 121.223 0.082 0.000 2.456 92 L HA -0.042 4.297 4.340 -0.002 0.000 0.224 92 L C 2.331 179.214 176.870 0.020 0.000 1.148 92 L CA 1.650 56.519 54.840 0.049 0.000 0.825 92 L CB -0.567 41.510 42.059 0.030 0.000 0.937 92 L HN 0.588 nan 8.230 nan 0.000 0.450 93 T N -5.510 109.061 114.554 0.028 0.000 3.086 93 T HA 0.064 4.414 4.350 -0.002 0.000 0.250 93 T C 0.572 175.292 174.700 0.034 0.000 1.074 93 T CA -0.196 61.913 62.100 0.014 0.000 0.988 93 T CB -0.104 68.779 68.868 0.026 0.000 0.988 93 T HN 0.068 nan 8.240 nan 0.000 0.530 94 D N 0.878 121.309 120.400 0.051 0.000 2.438 94 D HA 0.616 5.255 4.640 -0.002 0.000 0.257 94 D C 1.159 177.487 176.300 0.048 0.000 1.148 94 D CA -0.442 53.589 54.000 0.053 0.000 0.902 94 D CB 1.165 42.011 40.800 0.076 0.000 1.062 94 D HN 0.117 nan 8.370 nan 0.000 0.518 95 A N 2.521 125.356 122.820 0.025 0.000 1.940 95 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 95 A C 2.141 179.734 177.584 0.016 0.000 1.176 95 A CA 1.686 53.733 52.037 0.016 0.000 0.631 95 A CB -0.232 18.767 19.000 -0.001 0.000 0.814 95 A HN 0.529 nan 8.150 nan 0.000 0.446 96 S N 0.526 116.232 115.700 0.009 0.000 2.359 96 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 96 S C 2.365 176.956 174.600 -0.015 0.000 1.035 96 S CA 1.833 60.027 58.200 -0.011 0.000 1.018 96 S CB -0.620 62.572 63.200 -0.015 0.000 0.876 96 S HN 0.953 nan 8.310 nan 0.000 0.448 97 S N 2.246 117.965 115.700 0.033 0.000 2.400 97 S HA -0.051 4.418 4.470 -0.002 0.000 0.232 97 S C 1.823 176.510 174.600 0.145 0.000 1.025 97 S CA 0.993 59.247 58.200 0.090 0.000 0.993 97 S CB -0.778 62.537 63.200 0.192 0.000 0.808 97 S HN 0.450 nan 8.310 nan 0.000 0.478 98 L N 0.450 121.743 121.223 0.117 0.000 2.027 98 L HA 0.045 4.384 4.340 -0.002 0.000 0.206 98 L C 3.104 180.015 176.870 0.069 0.000 1.074 98 L CA 1.506 56.422 54.840 0.127 0.000 0.745 98 L CB -0.523 41.590 42.059 0.089 0.000 0.898 98 L HN 0.301 nan 8.230 nan 0.000 0.433 99 R N 0.794 121.300 120.500 0.011 0.000 2.092 99 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 99 R C 2.311 178.560 176.300 -0.085 0.000 1.119 99 R CA 1.397 57.482 56.100 -0.024 0.000 0.970 99 R CB -0.442 29.847 30.300 -0.019 0.000 0.864 99 R HN 0.178 nan 8.270 nan 0.000 0.440 100 R N -0.828 119.577 120.500 -0.158 0.000 2.097 100 R HA -0.182 4.157 4.340 -0.002 0.000 0.236 100 R C 1.925 177.978 176.300 -0.411 0.000 1.135 100 R CA 2.351 58.245 56.100 -0.344 0.000 0.934 100 R CB -0.658 29.327 30.300 -0.526 0.000 0.846 100 R HN 0.373 nan 8.270 nan 0.000 0.431 101 W N 0.354 121.595 121.300 -0.099 0.000 2.402 101 W HA 0.005 4.664 4.660 -0.001 0.000 0.286 101 W C 2.035 178.430 176.519 -0.207 0.000 1.221 101 W CA 0.234 57.471 57.345 -0.179 0.000 1.257 101 W CB -0.038 29.331 29.460 -0.151 0.000 1.120 101 W HN 0.125 nan 8.180 nan 0.000 0.551 102 I N 0.154 120.725 120.570 0.001 0.000 2.315 102 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 102 I C 1.800 177.724 176.117 -0.320 0.000 1.117 102 I CA 1.231 62.426 61.300 -0.175 0.000 1.404 102 I CB -0.454 37.412 38.000 -0.223 0.000 1.071 102 I HN -0.094 nan 8.210 nan 0.000 0.419 103 D N 0.443 120.725 120.400 -0.196 0.000 2.117 103 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 103 D C 2.351 178.619 176.300 -0.052 0.000 0.982 103 D CA 1.152 55.106 54.000 -0.076 0.000 0.828 103 D CB -0.211 40.570 40.800 -0.032 0.000 0.967 103 D HN 0.133 nan 8.370 nan 0.000 0.464 104 V N 0.990 120.848 119.914 -0.094 0.000 2.453 104 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 104 V C 2.415 178.471 176.094 -0.065 0.000 1.048 104 V CA 0.994 63.254 62.300 -0.066 0.000 1.049 104 V CB -0.225 31.552 31.823 -0.077 0.000 0.672 104 V HN 0.168 nan 8.190 nan 0.000 0.457 105 I N -0.986 119.514 120.570 -0.117 0.000 2.480 105 I HA -0.044 4.125 4.170 -0.002 0.000 0.251 105 I C 0.896 176.942 176.117 -0.119 0.000 1.124 105 I CA 0.419 61.581 61.300 -0.231 0.000 1.444 105 I CB -0.230 37.559 38.000 -0.352 0.000 1.098 105 I HN 0.230 nan 8.210 nan 0.000 0.428 106 K N 0.912 121.261 120.400 -0.086 0.000 3.653 106 K HA -0.142 4.177 4.320 -0.002 0.000 0.275 106 K C -2.299 174.320 176.600 0.031 0.000 0.962 106 K CA -0.241 56.054 56.287 0.015 0.000 0.773 106 K CB -1.474 31.078 32.500 0.088 0.000 1.463 106 K HN 0.306 nan 8.250 nan 0.000 0.450 107 P HA 0.026 nan 4.420 nan 0.000 0.274 107 P C -0.156 177.203 177.300 0.097 0.000 1.231 107 P CA -0.029 63.110 63.100 0.066 0.000 0.790 107 P CB 0.768 32.505 31.700 0.062 0.000 0.951 108 D N 0.371 120.841 120.400 0.118 0.000 2.323 108 D HA 0.043 4.682 4.640 -0.002 0.000 0.218 108 D C 0.110 176.469 176.300 0.097 0.000 0.973 108 D CA 1.075 55.135 54.000 0.099 0.000 0.890 108 D CB 0.715 41.566 40.800 0.085 0.000 1.011 108 D HN 0.537 nan 8.370 nan 0.000 0.499 109 E N 0.559 120.843 120.200 0.140 0.000 2.256 109 E HA 0.467 4.816 4.350 -0.002 0.000 0.268 109 E C -1.162 175.434 176.600 -0.008 0.000 0.877 109 E CA -0.536 55.890 56.400 0.043 0.000 0.757 109 E CB 3.436 33.211 29.700 0.125 0.000 1.183 109 E HN -0.247 nan 8.360 nan 0.000 0.418 110 V N 3.409 123.224 119.914 -0.164 0.000 2.409 110 V HA 0.300 4.419 4.120 -0.002 0.000 0.291 110 V C -1.313 174.524 176.094 -0.428 0.000 1.020 110 V CA -0.748 61.459 62.300 -0.156 0.000 0.848 110 V CB 0.609 32.402 31.823 -0.049 0.000 0.990 110 V HN 0.606 nan 8.190 nan 0.000 0.430 111 Y N 3.132 123.386 120.300 -0.076 0.000 2.402 111 Y HA 0.339 4.889 4.550 -0.001 0.000 0.332 111 Y C 0.771 176.640 175.900 -0.051 0.000 0.960 111 Y CA -0.400 57.683 58.100 -0.027 0.000 1.228 111 Y CB 1.119 39.578 38.460 -0.003 0.000 1.120 111 Y HN 0.618 nan 8.280 nan 0.000 0.491 112 N N 5.348 124.030 118.700 -0.030 0.000 2.602 112 N HA 0.172 4.911 4.740 -0.002 0.000 0.238 112 N C 0.032 175.607 175.510 0.109 0.000 1.084 112 N CA 0.012 53.059 53.050 -0.004 0.000 0.952 112 N CB 0.391 38.832 38.487 -0.077 0.000 1.244 112 N HN 0.792 nan 8.380 nan 0.000 0.512 113 L N 1.738 123.043 121.223 0.137 0.000 2.616 113 L HA 0.315 4.654 4.340 -0.002 0.000 0.229 113 L C 1.010 177.947 176.870 0.112 0.000 1.110 113 L CA -0.232 54.696 54.840 0.147 0.000 0.884 113 L CB 0.054 42.194 42.059 0.134 0.000 1.115 113 L HN 0.385 nan 8.230 nan 0.000 0.481 114 A N 1.194 124.070 122.820 0.093 0.000 2.477 114 A HA 0.625 4.944 4.320 -0.002 0.000 0.246 114 A C 0.286 177.927 177.584 0.095 0.000 1.078 114 A CA 0.632 52.722 52.037 0.089 0.000 0.770 114 A CB 0.161 19.208 19.000 0.079 0.000 1.011 114 A HN 0.342 nan 8.150 nan 0.000 0.494 115 A N 1.493 124.381 122.820 0.114 0.000 2.522 115 A HA 0.532 4.851 4.320 -0.002 0.000 0.294 115 A C -0.956 176.732 177.584 0.174 0.000 1.001 115 A CA -0.538 51.581 52.037 0.137 0.000 0.642 115 A CB 0.590 19.697 19.000 0.178 0.000 1.326 115 A HN 0.853 nan 8.150 nan 0.000 0.435 116 Q N 1.391 121.313 119.800 0.203 0.000 2.441 116 Q HA 0.320 4.659 4.340 -0.002 0.000 0.234 116 Q C 0.708 176.840 176.000 0.220 0.000 1.078 116 Q CA 0.487 56.433 55.803 0.239 0.000 0.907 116 Q CB 0.544 29.464 28.738 0.303 0.000 1.269 116 Q HN 1.074 nan 8.270 nan 0.000 0.502 117 S N 2.297 118.089 115.700 0.153 0.000 2.631 117 S HA 0.056 4.525 4.470 -0.002 0.000 0.217 117 S C 0.488 174.952 174.600 -0.227 0.000 0.958 117 S CA -0.159 58.032 58.200 -0.016 0.000 0.920 117 S CB 0.004 63.251 63.200 0.079 0.000 0.776 117 S HN 0.572 nan 8.310 nan 0.000 0.517 118 H N 1.634 120.615 119.070 -0.148 0.000 2.640 118 H HA 0.383 4.938 4.556 -0.002 0.000 0.297 118 H C 1.122 176.320 175.328 -0.218 0.000 1.073 118 H CA -0.223 55.718 56.048 -0.177 0.000 1.305 118 H CB 1.530 31.201 29.762 -0.152 0.000 1.404 118 H HN 0.012 nan 8.280 nan 0.000 0.459 119 V N 5.078 124.829 119.914 -0.271 0.000 2.252 119 V HA -0.336 3.784 4.120 -0.002 0.000 0.249 119 V C 2.568 178.803 176.094 0.235 0.000 1.056 119 V CA 2.284 64.544 62.300 -0.066 0.000 1.022 119 V CB -0.934 30.875 31.823 -0.023 0.000 0.641 119 V HN 0.852 nan 8.190 nan 0.000 0.445 120 A N -0.308 122.742 122.820 0.385 0.000 1.908 120 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 120 A C 2.359 180.142 177.584 0.331 0.000 1.181 120 A CA 2.212 54.493 52.037 0.407 0.000 0.627 120 A CB -0.771 18.393 19.000 0.274 0.000 0.818 120 A HN 0.365 nan 8.150 nan 0.000 0.445 121 V N 1.113 121.155 119.914 0.213 0.000 2.490 121 V HA -0.234 3.885 4.120 -0.002 0.000 0.250 121 V C 2.922 179.094 176.094 0.130 0.000 1.061 121 V CA 2.187 64.540 62.300 0.089 0.000 1.064 121 V CB -0.981 30.842 31.823 0.001 0.000 0.670 121 V HN 0.841 nan 8.190 nan 0.000 0.461 122 S N 0.099 115.870 115.700 0.119 0.000 2.419 122 S HA -0.198 4.271 4.470 -0.002 0.000 0.235 122 S C 1.820 176.392 174.600 -0.047 0.000 1.019 122 S CA 1.493 59.709 58.200 0.027 0.000 0.982 122 S CB -0.768 62.416 63.200 -0.027 0.000 0.789 122 S HN 0.522 nan 8.310 nan 0.000 0.490 123 F N 2.133 122.131 119.950 0.081 0.000 2.325 123 F HA 0.138 4.664 4.527 -0.001 0.000 0.299 123 F C 2.781 178.610 175.800 0.048 0.000 1.090 123 F CA 0.964 59.001 58.000 0.061 0.000 1.392 123 F CB -0.154 38.875 39.000 0.050 0.000 1.053 123 F HN 0.219 nan 8.300 nan 0.000 0.521 124 E N 0.599 120.924 120.200 0.209 0.000 2.076 124 E HA -0.008 4.341 4.350 -0.002 0.000 0.190 124 E C 1.066 177.720 176.600 0.090 0.000 0.979 124 E CA 1.025 57.497 56.400 0.120 0.000 0.807 124 E CB -0.024 29.721 29.700 0.075 0.000 0.761 124 E HN 0.461 nan 8.360 nan 0.000 0.454 125 I N -1.454 119.174 120.570 0.095 0.000 2.905 125 I HA 0.258 4.427 4.170 -0.002 0.000 0.297 125 I C -2.116 174.078 176.117 0.129 0.000 1.358 125 I CA -1.896 59.469 61.300 0.109 0.000 0.975 125 I CB 1.282 39.347 38.000 0.108 0.000 1.857 125 I HN -0.249 nan 8.210 nan 0.000 0.612 126 P HA -0.158 nan 4.420 nan 0.000 0.215 126 P C 0.705 178.040 177.300 0.059 0.000 1.157 126 P CA 1.463 64.591 63.100 0.047 0.000 0.868 126 P CB 0.366 32.083 31.700 0.028 0.000 0.788 127 D N -0.775 119.671 120.400 0.077 0.000 2.092 127 D HA -0.207 4.432 4.640 -0.002 0.000 0.193 127 D C 2.138 178.488 176.300 0.082 0.000 0.994 127 D CA 1.206 55.248 54.000 0.071 0.000 0.828 127 D CB -1.327 39.520 40.800 0.077 0.000 0.963 127 D HN 0.200 nan 8.370 nan 0.000 0.450 128 Y N 1.825 122.141 120.300 0.028 0.000 2.128 128 Y HA -0.265 4.284 4.550 -0.001 0.000 0.284 128 Y C 2.414 178.339 175.900 0.041 0.000 1.154 128 Y CA 2.139 60.259 58.100 0.034 0.000 1.149 128 Y CB -0.579 37.901 38.460 0.034 0.000 0.976 128 Y HN -0.099 nan 8.280 nan 0.000 0.505 129 T N 0.666 115.259 114.554 0.066 0.000 2.746 129 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 129 T C 2.104 176.761 174.700 -0.072 0.000 1.039 129 T CA 1.508 63.614 62.100 0.009 0.000 1.142 129 T CB -0.793 68.146 68.868 0.118 0.000 0.866 129 T HN 0.513 nan 8.240 nan 0.000 0.444 130 A N 1.526 124.317 122.820 -0.048 0.000 1.902 130 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 130 A C 2.127 179.671 177.584 -0.066 0.000 1.181 130 A CA 1.979 53.988 52.037 -0.047 0.000 0.623 130 A CB -0.832 18.156 19.000 -0.020 0.000 0.818 130 A HN 0.461 nan 8.150 nan 0.000 0.443 131 D N -0.740 119.596 120.400 -0.106 0.000 2.178 131 D HA -0.105 4.534 4.640 -0.002 0.000 0.201 131 D C 1.762 177.965 176.300 -0.162 0.000 0.980 131 D CA 1.475 55.403 54.000 -0.119 0.000 0.842 131 D CB 0.035 40.757 40.800 -0.130 0.000 0.948 131 D HN 0.180 nan 8.370 nan 0.000 0.472 132 V N -0.712 119.042 119.914 -0.267 0.000 2.331 132 V HA -0.096 4.023 4.120 -0.002 0.000 0.242 132 V C 2.485 178.526 176.094 -0.087 0.000 1.034 132 V CA 0.935 63.103 62.300 -0.220 0.000 1.027 132 V CB -0.099 31.513 31.823 -0.353 0.000 0.667 132 V HN 0.080 nan 8.190 nan 0.000 0.457 133 V N 0.089 119.960 119.914 -0.071 0.000 2.379 133 V HA -0.091 4.028 4.120 -0.002 0.000 0.245 133 V C 2.395 178.470 176.094 -0.031 0.000 1.044 133 V CA 1.922 64.196 62.300 -0.043 0.000 1.036 133 V CB -0.745 31.036 31.823 -0.070 0.000 0.664 133 V HN 0.517 nan 8.190 nan 0.000 0.453 134 A N -0.116 122.698 122.820 -0.010 0.000 1.922 134 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 134 A C 2.339 180.030 177.584 0.178 0.000 1.370 134 A CA 1.578 53.669 52.037 0.089 0.000 0.627 134 A CB -1.088 17.960 19.000 0.080 0.000 1.060 134 A HN 0.390 nan 8.150 nan 0.000 0.487 135 T N 0.332 114.941 114.554 0.093 0.000 2.833 135 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 135 T C 1.877 176.555 174.700 -0.037 0.000 1.054 135 T CA 1.371 63.474 62.100 0.005 0.000 1.135 135 T CB -0.591 68.266 68.868 -0.019 0.000 0.869 135 T HN 0.568 nan 8.240 nan 0.000 0.466 136 G N 1.308 110.095 108.800 -0.022 0.000 2.440 136 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.218 136 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.218 136 G C 1.841 176.742 174.900 0.002 0.000 1.154 136 G CA 0.887 45.976 45.100 -0.019 0.000 0.767 136 G HN 0.581 nan 8.290 nan 0.000 0.552 137 A N 0.416 123.254 122.820 0.029 0.000 1.902 137 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 137 A C 2.359 179.923 177.584 -0.033 0.000 1.181 137 A CA 1.750 53.823 52.037 0.059 0.000 0.623 137 A CB -0.484 18.573 19.000 0.096 0.000 0.818 137 A HN 0.456 nan 8.150 nan 0.000 0.443 138 L N -0.036 121.118 121.223 -0.115 0.000 2.083 138 L HA -0.129 4.211 4.340 -0.002 0.000 0.209 138 L C 2.417 179.120 176.870 -0.277 0.000 1.083 138 L CA 1.829 56.457 54.840 -0.354 0.000 0.752 138 L CB -0.614 41.054 42.059 -0.651 0.000 0.899 138 L HN 0.353 nan 8.230 nan 0.000 0.433 139 R N -1.129 119.279 120.500 -0.152 0.000 2.081 139 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 139 R C 2.170 178.434 176.300 -0.061 0.000 1.131 139 R CA 1.591 57.637 56.100 -0.091 0.000 0.960 139 R CB -0.719 29.556 30.300 -0.042 0.000 0.856 139 R HN 0.304 nan 8.270 nan 0.000 0.436 140 L N 1.131 122.344 121.223 -0.017 0.000 2.046 140 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 140 L C 2.063 178.933 176.870 0.000 0.000 1.077 140 L CA 1.540 56.420 54.840 0.067 0.000 0.747 140 L CB -0.390 41.782 42.059 0.189 0.000 0.896 140 L HN 0.123 nan 8.230 nan 0.000 0.432 141 L N -0.728 120.365 121.223 -0.216 0.000 2.012 141 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 141 L C 2.575 179.248 176.870 -0.327 0.000 1.073 141 L CA 1.594 56.110 54.840 -0.540 0.000 0.748 141 L CB -0.551 40.919 42.059 -0.982 0.000 0.891 141 L HN 0.309 nan 8.230 nan 0.000 0.431 142 E N 0.231 120.273 120.200 -0.263 0.000 2.150 142 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 142 E C 2.045 178.641 176.600 -0.007 0.000 0.985 142 E CA 1.302 57.679 56.400 -0.038 0.000 0.814 142 E CB -0.052 29.626 29.700 -0.037 0.000 0.752 142 E HN 0.376 nan 8.360 nan 0.000 0.466 143 A N -0.104 122.707 122.820 -0.015 0.000 1.930 143 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 143 A C 2.447 180.066 177.584 0.059 0.000 1.175 143 A CA 1.457 53.506 52.037 0.021 0.000 0.627 143 A CB -0.589 18.425 19.000 0.024 0.000 0.815 143 A HN 0.190 nan 8.150 nan 0.000 0.443 144 V N -0.008 119.943 119.914 0.062 0.000 2.307 144 V HA -0.209 3.911 4.120 -0.002 0.000 0.245 144 V C 2.647 178.811 176.094 0.116 0.000 1.045 144 V CA 2.120 64.489 62.300 0.115 0.000 1.024 144 V CB -0.754 31.151 31.823 0.136 0.000 0.651 144 V HN 0.642 nan 8.190 nan 0.000 0.449 145 R N 0.107 120.641 120.500 0.057 0.000 2.073 145 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 145 R C 2.485 178.766 176.300 -0.031 0.000 1.134 145 R CA 2.013 58.110 56.100 -0.004 0.000 0.952 145 R CB -0.349 29.907 30.300 -0.073 0.000 0.850 145 R HN 0.509 nan 8.270 nan 0.000 0.433 146 S N -0.326 115.369 115.700 -0.008 0.000 2.370 146 S HA -0.206 4.264 4.470 -0.002 0.000 0.226 146 S C 1.643 176.257 174.600 0.024 0.000 1.033 146 S CA 1.674 59.867 58.200 -0.011 0.000 1.011 146 S CB -0.524 62.678 63.200 0.004 0.000 0.852 146 S HN 0.589 nan 8.310 nan 0.000 0.457 147 H N 1.741 120.800 119.070 -0.020 0.000 2.321 147 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 147 H C 2.348 177.672 175.328 -0.007 0.000 1.087 147 H CA 2.407 58.449 56.048 -0.009 0.000 1.319 147 H CB -0.709 29.058 29.762 0.007 0.000 1.379 147 H HN 0.455 nan 8.280 nan 0.000 0.501 148 T N -1.305 113.198 114.554 -0.084 0.000 2.881 148 T HA -0.088 4.261 4.350 -0.002 0.000 0.270 148 T C 1.990 176.615 174.700 -0.125 0.000 1.068 148 T CA 1.302 63.322 62.100 -0.132 0.000 1.131 148 T CB -0.248 68.624 68.868 0.007 0.000 0.871 148 T HN 0.273 nan 8.240 nan 0.000 0.479 149 I N 1.774 122.287 120.570 -0.096 0.000 2.584 149 I HA 0.071 4.240 4.170 -0.002 0.000 0.255 149 I C 2.172 178.237 176.117 -0.087 0.000 1.145 149 I CA 1.090 62.342 61.300 -0.080 0.000 1.462 149 I CB -0.991 36.964 38.000 -0.075 0.000 1.102 149 I HN 0.322 nan 8.210 nan 0.000 0.433 150 D N 0.585 120.921 120.400 -0.107 0.000 2.213 150 D HA -0.105 4.535 4.640 -0.002 0.000 0.205 150 D C 2.053 178.279 176.300 -0.122 0.000 0.961 150 D CA 1.134 55.078 54.000 -0.093 0.000 0.853 150 D CB 0.371 41.131 40.800 -0.067 0.000 0.967 150 D HN 0.227 nan 8.370 nan 0.000 0.496 151 S N -1.819 113.753 115.700 -0.213 0.000 2.539 151 S HA 0.322 4.791 4.470 -0.002 0.000 0.221 151 S C 1.763 176.271 174.600 -0.152 0.000 0.987 151 S CA 0.395 58.471 58.200 -0.207 0.000 0.929 151 S CB 0.491 63.476 63.200 -0.358 0.000 0.832 151 S HN 0.340 nan 8.310 nan 0.000 0.492 152 G N 1.873 110.593 108.800 -0.133 0.000 2.166 152 G HA2 -0.301 3.659 3.960 -0.002 0.000 0.260 152 G HA3 -0.301 3.659 3.960 -0.002 0.000 0.260 152 G C 0.225 175.084 174.900 -0.069 0.000 0.986 152 G CA 0.423 45.475 45.100 -0.080 0.000 0.683 152 G HN 0.613 nan 8.290 nan 0.000 0.527 153 R N -0.447 119.988 120.500 -0.109 0.000 2.580 153 R HA 0.602 4.941 4.340 -0.002 0.000 0.267 153 R C -0.134 176.166 176.300 -0.000 0.000 1.125 153 R CA 0.093 56.163 56.100 -0.049 0.000 1.188 153 R CB 0.492 30.766 30.300 -0.043 0.000 1.155 153 R HN 0.149 nan 8.270 nan 0.000 0.586 154 T N 0.720 115.297 114.554 0.038 0.000 2.856 154 T HA 0.476 4.825 4.350 -0.002 0.000 0.283 154 T C -0.987 173.764 174.700 0.085 0.000 1.008 154 T CA -0.571 61.564 62.100 0.059 0.000 0.997 154 T CB 1.728 70.621 68.868 0.041 0.000 0.992 154 T HN 0.156 nan 8.240 nan 0.000 0.454 155 V N 3.423 123.402 119.914 0.109 0.000 2.733 155 V HA 0.435 4.554 4.120 -0.002 0.000 0.306 155 V C -0.521 175.651 176.094 0.130 0.000 1.084 155 V CA -1.089 61.284 62.300 0.122 0.000 0.905 155 V CB 2.253 34.181 31.823 0.176 0.000 1.010 155 V HN 0.732 nan 8.190 nan 0.000 0.424 156 K N 3.294 123.728 120.400 0.057 0.000 2.172 156 K HA 0.566 4.885 4.320 -0.002 0.000 0.276 156 K C -1.425 175.257 176.600 0.136 0.000 1.013 156 K CA -0.510 55.809 56.287 0.053 0.000 0.913 156 K CB 1.704 34.071 32.500 -0.223 0.000 1.055 156 K HN 0.673 nan 8.250 nan 0.000 0.461 157 Y N 2.276 122.644 120.300 0.115 0.000 2.446 157 Y HA 0.322 4.871 4.550 -0.001 0.000 0.345 157 Y C -1.528 174.416 175.900 0.073 0.000 0.984 157 Y CA -1.022 57.106 58.100 0.048 0.000 1.058 157 Y CB 1.270 39.770 38.460 0.067 0.000 1.220 157 Y HN 0.574 nan 8.280 nan 0.000 0.455 158 Y N 5.244 125.275 120.300 -0.449 0.000 2.391 158 Y HA 0.472 5.021 4.550 -0.002 0.000 0.341 158 Y C -1.357 174.400 175.900 -0.238 0.000 0.965 158 Y CA -0.785 57.188 58.100 -0.212 0.000 1.067 158 Y CB 1.461 39.807 38.460 -0.191 0.000 1.199 158 Y HN 0.648 nan 8.280 nan 0.000 0.450 159 Q N 4.857 124.184 119.800 -0.787 0.000 2.322 159 Q HA 0.687 5.026 4.340 -0.002 0.000 0.265 159 Q C -1.403 174.151 176.000 -0.743 0.000 0.985 159 Q CA -0.652 54.864 55.803 -0.478 0.000 0.849 159 Q CB 1.703 30.362 28.738 -0.132 0.000 1.274 159 Q HN 0.800 nan 8.270 nan 0.000 0.449 160 A N 3.843 126.494 122.820 -0.283 0.000 2.666 160 A HA 0.583 4.902 4.320 -0.002 0.000 0.301 160 A C 0.515 178.070 177.584 -0.049 0.000 1.470 160 A CA 0.263 52.287 52.037 -0.022 0.000 1.159 160 A CB -0.731 18.387 19.000 0.197 0.000 1.116 160 A HN 0.797 nan 8.150 nan 0.000 0.548 161 G N 0.641 109.390 108.800 -0.084 0.000 2.562 161 G HA2 0.483 4.442 3.960 -0.002 0.000 0.275 161 G HA3 0.483 4.442 3.960 -0.002 0.000 0.275 161 G C -0.048 174.803 174.900 -0.082 0.000 1.196 161 G CA 0.080 45.112 45.100 -0.112 0.000 0.908 161 G HN 0.893 nan 8.290 nan 0.000 0.524 162 S N -1.842 113.728 115.700 -0.218 0.000 2.541 162 S HA 0.410 4.880 4.470 -0.002 0.000 0.280 162 S C 1.271 175.643 174.600 -0.379 0.000 1.112 162 S CA 0.167 58.262 58.200 -0.175 0.000 0.925 162 S CB 1.562 64.731 63.200 -0.052 0.000 1.067 162 S HN 1.067 nan 8.310 nan 0.000 0.479 163 S N 2.630 118.088 115.700 -0.404 0.000 2.500 163 S HA -0.055 4.414 4.470 -0.002 0.000 0.239 163 S C 1.135 175.528 174.600 -0.344 0.000 0.989 163 S CA 0.650 58.483 58.200 -0.611 0.000 0.951 163 S CB -0.351 61.979 63.200 -1.451 0.000 0.759 163 S HN 0.751 nan 8.310 nan 0.000 0.523 164 E N 1.491 121.546 120.200 -0.242 0.000 2.265 164 E HA -0.012 4.337 4.350 -0.002 0.000 0.196 164 E C 1.766 178.222 176.600 -0.241 0.000 0.996 164 E CA 0.810 57.141 56.400 -0.114 0.000 0.832 164 E CB -0.415 29.326 29.700 0.069 0.000 0.756 164 E HN 0.696 nan 8.360 nan 0.000 0.491 165 M N -0.690 118.575 119.600 -0.559 0.000 2.213 165 M HA -0.091 4.388 4.480 -0.002 0.000 0.263 165 M C 1.860 177.839 176.300 -0.535 0.000 1.062 165 M CA 1.265 56.053 55.300 -0.854 0.000 1.105 165 M CB -0.376 31.202 32.600 -1.703 0.000 1.385 165 M HN 0.042 nan 8.290 nan 0.000 0.417 166 F N 0.428 120.307 119.950 -0.119 0.000 2.234 166 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 166 F C 2.113 177.984 175.800 0.118 0.000 1.087 166 F CA 0.604 58.677 58.000 0.120 0.000 1.340 166 F CB -0.880 38.175 39.000 0.093 0.000 1.031 166 F HN 0.356 nan 8.300 nan 0.000 0.500 167 G N 0.884 109.811 108.800 0.212 0.000 2.629 167 G HA2 -0.441 3.518 3.960 -0.002 0.000 0.313 167 G HA3 -0.441 3.518 3.960 -0.002 0.000 0.313 167 G C 1.085 176.092 174.900 0.179 0.000 1.217 167 G CA 0.848 46.062 45.100 0.191 0.000 0.994 167 G HN 0.508 nan 8.290 nan 0.000 0.549 168 S N -0.172 115.618 115.700 0.150 0.000 2.593 168 S HA 0.351 4.820 4.470 -0.002 0.000 0.217 168 S C 0.945 175.545 174.600 0.000 0.000 0.966 168 S CA 1.264 59.480 58.200 0.026 0.000 0.914 168 S CB -0.065 63.075 63.200 -0.100 0.000 0.776 168 S HN 0.976 nan 8.310 nan 0.000 0.523 169 T N 6.054 120.664 114.554 0.093 0.000 2.902 169 T HA 0.216 4.565 4.350 -0.002 0.000 0.301 169 T C -2.287 172.435 174.700 0.035 0.000 1.012 169 T CA -0.674 61.474 62.100 0.080 0.000 1.151 169 T CB 0.473 69.447 68.868 0.177 0.000 0.946 169 T HN 0.334 nan 8.240 nan 0.000 0.542 170 P HA 0.267 nan 4.420 nan 0.000 0.275 170 P C -2.674 174.607 177.300 -0.031 0.000 1.227 170 P CA -1.605 61.487 63.100 -0.012 0.000 0.781 170 P CB -0.025 31.666 31.700 -0.016 0.000 0.906 171 P HA 0.156 nan 4.420 nan 0.000 0.271 171 P C -1.985 175.281 177.300 -0.057 0.000 1.233 171 P CA -0.654 62.411 63.100 -0.058 0.000 0.789 171 P CB -0.996 30.679 31.700 -0.041 0.000 0.951 172 P HA 0.271 nan 4.420 nan 0.000 0.288 172 P C -1.197 176.013 177.300 -0.150 0.000 1.267 172 P CA -0.472 62.573 63.100 -0.092 0.000 0.815 172 P CB 0.829 32.483 31.700 -0.076 0.000 0.989 173 Q N 1.118 120.781 119.800 -0.229 0.000 2.322 173 Q HA 0.401 4.740 4.340 -0.002 0.000 0.256 173 Q C 0.529 176.331 176.000 -0.330 0.000 0.960 173 Q CA -0.031 55.466 55.803 -0.510 0.000 0.934 173 Q CB 0.992 29.075 28.738 -1.091 0.000 1.200 173 Q HN 0.546 nan 8.270 nan 0.000 0.435 174 S N 0.980 116.561 115.700 -0.199 0.000 2.801 174 S HA 0.390 4.859 4.470 -0.002 0.000 0.312 174 S C 0.518 175.217 174.600 0.164 0.000 1.112 174 S CA -0.774 57.430 58.200 0.006 0.000 0.943 174 S CB 0.741 63.942 63.200 0.001 0.000 1.269 174 S HN 0.454 nan 8.310 nan 0.000 0.558 175 E N 1.078 121.372 120.200 0.157 0.000 2.118 175 E HA -0.070 4.280 4.350 -0.002 0.000 0.195 175 E C 1.960 178.630 176.600 0.117 0.000 0.992 175 E CA 2.050 58.548 56.400 0.165 0.000 0.804 175 E CB -0.592 29.142 29.700 0.057 0.000 0.741 175 E HN 0.856 nan 8.360 nan 0.000 0.458 176 T N -2.745 111.848 114.554 0.066 0.000 3.081 176 T HA 0.076 4.425 4.350 -0.002 0.000 0.250 176 T C 0.786 175.496 174.700 0.017 0.000 1.100 176 T CA -0.139 61.974 62.100 0.022 0.000 1.038 176 T CB -0.234 68.640 68.868 0.011 0.000 0.962 176 T HN -0.144 nan 8.240 nan 0.000 0.516 177 T N 5.632 120.232 114.554 0.078 0.000 2.908 177 T HA 0.229 4.578 4.350 -0.002 0.000 0.301 177 T C -2.268 172.488 174.700 0.093 0.000 1.019 177 T CA -0.731 61.415 62.100 0.076 0.000 1.152 177 T CB 0.629 69.471 68.868 -0.042 0.000 0.966 177 T HN 0.342 nan 8.240 nan 0.000 0.540 178 P HA 0.210 nan 4.420 nan 0.000 0.271 178 P C -0.721 176.689 177.300 0.184 0.000 1.218 178 P CA -0.438 62.651 63.100 -0.018 0.000 0.780 178 P CB 0.437 32.163 31.700 0.042 0.000 0.901 179 F N 1.012 121.065 119.950 0.170 0.000 2.375 179 F HA 0.302 4.829 4.527 -0.002 0.000 0.333 179 F C 1.242 177.131 175.800 0.147 0.000 1.104 179 F CA -0.236 57.832 58.000 0.113 0.000 1.149 179 F CB 0.076 39.059 39.000 -0.028 0.000 1.190 179 F HN 0.487 nan 8.300 nan 0.000 0.533 180 H N 2.059 121.287 119.070 0.263 0.000 2.695 180 H HA 0.277 4.832 4.556 -0.001 0.000 0.222 180 H C -2.728 172.662 175.328 0.103 0.000 1.412 180 H CA -1.813 54.328 56.048 0.156 0.000 1.347 180 H CB 0.505 30.348 29.762 0.135 0.000 1.858 180 H HN 0.238 nan 8.280 nan 0.000 0.519 181 P HA -0.048 nan 4.420 nan 0.000 0.265 181 P C 0.157 177.499 177.300 0.070 0.000 1.187 181 P CA 0.047 63.152 63.100 0.008 0.000 0.766 181 P CB 1.154 32.797 31.700 -0.095 0.000 0.820 182 R N 0.425 120.991 120.500 0.109 0.000 2.437 182 R HA 0.205 4.545 4.340 -0.002 0.000 0.257 182 R C 0.647 177.065 176.300 0.197 0.000 0.927 182 R CA 0.126 56.331 56.100 0.175 0.000 1.078 182 R CB 0.123 30.545 30.300 0.204 0.000 1.161 182 R HN 0.683 nan 8.270 nan 0.000 0.529 183 S N -1.450 114.281 115.700 0.050 0.000 2.638 183 S HA 0.463 4.932 4.470 -0.002 0.000 0.274 183 S C -2.588 171.860 174.600 -0.254 0.000 1.157 183 S CA -1.198 56.884 58.200 -0.197 0.000 0.826 183 S CB 2.836 65.906 63.200 -0.218 0.000 1.139 183 S HN -0.319 nan 8.310 nan 0.000 0.474 184 P HA -0.058 nan 4.420 nan 0.000 0.217 184 P C 1.180 178.396 177.300 -0.141 0.000 1.150 184 P CA 0.947 63.909 63.100 -0.229 0.000 0.832 184 P CB -0.189 31.364 31.700 -0.245 0.000 0.787 185 Y N 0.967 121.128 120.300 -0.231 0.000 2.128 185 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 185 Y C 2.306 178.120 175.900 -0.144 0.000 1.154 185 Y CA 1.941 59.956 58.100 -0.142 0.000 1.149 185 Y CB -1.086 37.312 38.460 -0.104 0.000 0.976 185 Y HN -0.121 nan 8.280 nan 0.000 0.505 186 A N 0.762 123.454 122.820 -0.213 0.000 1.902 186 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 186 A C 2.438 179.809 177.584 -0.356 0.000 1.181 186 A CA 1.980 53.817 52.037 -0.332 0.000 0.623 186 A CB -1.571 17.359 19.000 -0.116 0.000 0.818 186 A HN 0.673 nan 8.150 nan 0.000 0.443 187 A N -0.611 122.069 122.820 -0.233 0.000 1.933 187 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 187 A C 2.428 179.887 177.584 -0.209 0.000 1.175 187 A CA 2.061 53.987 52.037 -0.185 0.000 0.628 187 A CB -0.811 18.117 19.000 -0.120 0.000 0.814 187 A HN 0.448 nan 8.150 nan 0.000 0.444 188 S N -0.330 115.229 115.700 -0.234 0.000 2.383 188 S HA -0.098 4.371 4.470 -0.002 0.000 0.227 188 S C 2.004 176.438 174.600 -0.277 0.000 1.026 188 S CA 1.205 59.279 58.200 -0.209 0.000 0.981 188 S CB -0.143 62.950 63.200 -0.177 0.000 0.818 188 S HN 0.453 nan 8.310 nan 0.000 0.472 189 K N 0.934 121.068 120.400 -0.443 0.000 2.097 189 K HA 0.049 4.369 4.320 -0.002 0.000 0.205 189 K C 2.243 178.602 176.600 -0.401 0.000 1.050 189 K CA 0.655 56.668 56.287 -0.457 0.000 0.938 189 K CB -0.828 31.286 32.500 -0.644 0.000 0.718 189 K HN 0.389 nan 8.250 nan 0.000 0.442 190 C N 0.602 119.641 119.300 -0.434 0.000 2.429 190 C HA -0.083 4.376 4.460 -0.002 0.000 0.277 190 C C 2.844 177.776 174.990 -0.098 0.000 1.262 190 C CA 0.852 59.649 59.018 -0.367 0.000 1.733 190 C CB -0.925 26.683 27.740 -0.221 0.000 2.010 190 C HN 0.503 nan 8.230 nan 0.000 0.483 191 A N 0.628 123.352 122.820 -0.159 0.000 1.877 191 A HA 0.055 4.374 4.320 -0.002 0.000 0.216 191 A C 2.391 179.686 177.584 -0.481 0.000 1.186 191 A CA 2.125 53.967 52.037 -0.325 0.000 0.620 191 A CB -1.021 17.790 19.000 -0.314 0.000 0.822 191 A HN 0.570 nan 8.150 nan 0.000 0.443 192 A N -0.936 121.755 122.820 -0.215 0.000 1.908 192 A HA -0.208 4.112 4.320 -0.002 0.000 0.218 192 A C 2.001 179.547 177.584 -0.063 0.000 1.181 192 A CA 2.204 54.218 52.037 -0.038 0.000 0.627 192 A CB -0.936 18.045 19.000 -0.031 0.000 0.818 192 A HN 0.808 nan 8.150 nan 0.000 0.445 193 H N -2.194 116.732 119.070 -0.240 0.000 2.319 193 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 193 H C 1.847 177.016 175.328 -0.266 0.000 1.092 193 H CA 2.355 58.219 56.048 -0.305 0.000 1.302 193 H CB -0.316 29.172 29.762 -0.457 0.000 1.373 193 H HN 0.680 nan 8.280 nan 0.000 0.497 194 W N -0.472 120.823 121.300 -0.008 0.000 2.402 194 W HA -0.108 4.551 4.660 -0.002 0.000 0.286 194 W C 1.934 178.433 176.519 -0.033 0.000 1.221 194 W CA 0.772 58.087 57.345 -0.049 0.000 1.257 194 W CB -0.270 29.149 29.460 -0.067 0.000 1.120 194 W HN 0.256 nan 8.180 nan 0.000 0.551 195 Y N -0.103 120.315 120.300 0.196 0.000 2.181 195 Y HA -0.273 4.276 4.550 -0.001 0.000 0.288 195 Y C 2.572 178.497 175.900 0.042 0.000 1.146 195 Y CA 1.241 59.404 58.100 0.104 0.000 1.164 195 Y CB -0.819 37.627 38.460 -0.023 0.000 0.982 195 Y HN -0.190 nan 8.280 nan 0.000 0.515 196 T N -0.426 114.179 114.554 0.085 0.000 2.708 196 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 196 T C 2.036 176.737 174.700 0.002 0.000 1.037 196 T CA 1.458 63.532 62.100 -0.043 0.000 1.146 196 T CB -0.711 68.085 68.868 -0.121 0.000 0.865 196 T HN 0.083 nan 8.240 nan 0.000 0.435 197 V N 2.479 122.360 119.914 -0.056 0.000 2.332 197 V HA -0.224 3.896 4.120 -0.002 0.000 0.248 197 V C 2.481 178.653 176.094 0.130 0.000 1.055 197 V CA 1.715 64.009 62.300 -0.011 0.000 1.038 197 V CB -0.736 31.091 31.823 0.007 0.000 0.651 197 V HN 0.603 nan 8.190 nan 0.000 0.450 198 N N -0.880 117.962 118.700 0.236 0.000 2.104 198 N HA -0.231 4.508 4.740 -0.002 0.000 0.190 198 N C 1.949 177.569 175.510 0.184 0.000 1.024 198 N CA 1.625 54.805 53.050 0.216 0.000 0.853 198 N CB -0.156 38.509 38.487 0.296 0.000 1.008 198 N HN 0.492 nan 8.380 nan 0.000 0.424 199 Y N 1.315 121.666 120.300 0.084 0.000 2.352 199 Y HA -0.044 4.505 4.550 -0.001 0.000 0.292 199 Y C 2.637 178.597 175.900 0.099 0.000 1.136 199 Y CA 0.865 59.061 58.100 0.160 0.000 1.227 199 Y CB -0.321 38.188 38.460 0.083 0.000 0.991 199 Y HN 0.102 nan 8.280 nan 0.000 0.545 200 R N 0.482 121.068 120.500 0.142 0.000 2.057 200 R HA -0.129 4.210 4.340 -0.002 0.000 0.229 200 R C 1.899 178.195 176.300 -0.006 0.000 1.136 200 R CA 1.807 57.934 56.100 0.045 0.000 0.952 200 R CB -0.152 30.140 30.300 -0.015 0.000 0.848 200 R HN 0.316 nan 8.270 nan 0.000 0.430 201 E N -0.298 119.889 120.200 -0.022 0.000 2.152 201 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 201 E C 1.747 178.263 176.600 -0.140 0.000 0.983 201 E CA 0.980 57.343 56.400 -0.061 0.000 0.818 201 E CB 0.079 29.759 29.700 -0.033 0.000 0.758 201 E HN 0.471 nan 8.360 nan 0.000 0.467 202 A N 0.125 122.796 122.820 -0.247 0.000 1.911 202 A HA -0.041 4.278 4.320 -0.002 0.000 0.212 202 A C 1.291 178.482 177.584 -0.655 0.000 1.189 202 A CA 0.769 52.482 52.037 -0.540 0.000 0.639 202 A CB -0.202 18.285 19.000 -0.854 0.000 0.839 202 A HN 0.256 nan 8.150 nan 0.000 0.449 203 Y N -1.445 118.774 120.300 -0.136 0.000 2.481 203 Y HA 0.400 4.949 4.550 -0.002 0.000 0.247 203 Y C 1.627 177.498 175.900 -0.049 0.000 1.151 203 Y CA 0.090 58.123 58.100 -0.112 0.000 1.238 203 Y CB 0.500 38.859 38.460 -0.169 0.000 1.179 203 Y HN 0.399 nan 8.280 nan 0.000 0.524 204 G N 1.431 110.269 108.800 0.064 0.000 2.160 204 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.251 204 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.251 204 G C -0.124 174.835 174.900 0.098 0.000 1.008 204 G CA 0.130 45.263 45.100 0.054 0.000 0.724 204 G HN 0.262 nan 8.290 nan 0.000 0.514 205 L N -0.056 121.249 121.223 0.136 0.000 2.456 205 L HA 0.659 4.999 4.340 -0.002 0.000 0.272 205 L C 0.584 177.549 176.870 0.158 0.000 1.189 205 L CA -0.810 54.130 54.840 0.165 0.000 0.846 205 L CB 0.300 42.468 42.059 0.182 0.000 1.111 205 L HN 0.153 nan 8.230 nan 0.000 0.475 206 F N 5.491 125.495 119.950 0.090 0.000 2.679 206 F HA 0.483 5.009 4.527 -0.002 0.000 0.351 206 F C 0.317 176.190 175.800 0.121 0.000 1.279 206 F CA -0.320 57.734 58.000 0.091 0.000 1.227 206 F CB -0.461 38.588 39.000 0.082 0.000 1.623 206 F HN 0.577 nan 8.300 nan 0.000 0.666 207 A N 4.221 127.119 122.820 0.130 0.000 2.287 207 A HA 0.624 4.943 4.320 -0.002 0.000 0.317 207 A C -0.908 176.721 177.584 0.074 0.000 1.220 207 A CA -0.483 51.662 52.037 0.181 0.000 0.835 207 A CB 0.174 19.214 19.000 0.067 0.000 1.180 207 A HN 0.599 nan 8.150 nan 0.000 0.500 208 C N 2.195 121.591 119.300 0.160 0.000 2.411 208 C HA 0.530 4.989 4.460 -0.002 0.000 0.330 208 C C 0.061 175.030 174.990 -0.035 0.000 1.224 208 C CA -0.966 58.115 59.018 0.105 0.000 1.770 208 C CB 0.979 28.899 27.740 0.300 0.000 2.297 208 C HN 0.836 nan 8.230 nan 0.000 0.507 209 N N 1.420 120.075 118.700 -0.074 0.000 2.469 209 N HA 0.337 5.076 4.740 -0.002 0.000 0.253 209 N C -0.060 175.443 175.510 -0.011 0.000 0.970 209 N CA 0.122 53.078 53.050 -0.157 0.000 0.940 209 N CB 1.872 40.236 38.487 -0.205 0.000 1.128 209 N HN 0.976 nan 8.380 nan 0.000 0.503 210 G N 2.417 111.146 108.800 -0.120 0.000 2.356 210 G HA2 0.357 4.316 3.960 -0.002 0.000 0.300 210 G HA3 0.357 4.316 3.960 -0.002 0.000 0.300 210 G C 0.310 175.272 174.900 0.102 0.000 1.107 210 G CA -0.447 44.752 45.100 0.166 0.000 0.960 210 G HN 0.592 nan 8.290 nan 0.000 0.418 211 I N 3.620 124.268 120.570 0.131 0.000 2.224 211 I HA 0.107 4.276 4.170 -0.002 0.000 0.293 211 I C -0.439 175.794 176.117 0.194 0.000 1.155 211 I CA -0.434 60.926 61.300 0.100 0.000 1.297 211 I CB 0.360 38.447 38.000 0.145 0.000 1.487 211 I HN 0.096 nan 8.210 nan 0.000 0.564 212 L N 5.667 126.994 121.223 0.174 0.000 2.312 212 L HA 0.407 4.746 4.340 -0.002 0.000 0.281 212 L C 0.012 177.110 176.870 0.379 0.000 1.070 212 L CA 0.174 55.192 54.840 0.298 0.000 0.805 212 L CB 0.370 42.599 42.059 0.284 0.000 1.174 212 L HN 0.179 nan 8.230 nan 0.000 0.434 213 F N 0.758 120.924 119.950 0.361 0.000 2.362 213 F HA 0.289 4.815 4.527 -0.002 0.000 0.311 213 F C 0.874 176.952 175.800 0.464 0.000 1.161 213 F CA -0.755 57.461 58.000 0.359 0.000 1.085 213 F CB 0.269 39.457 39.000 0.314 0.000 1.311 213 F HN 0.437 nan 8.300 nan 0.000 0.524 214 N N 1.107 120.085 118.700 0.463 0.000 2.294 214 N HA 0.013 4.752 4.740 -0.002 0.000 0.263 214 N C -0.868 174.856 175.510 0.356 0.000 1.281 214 N CA 0.451 53.698 53.050 0.329 0.000 0.846 214 N CB -0.312 38.402 38.487 0.379 0.000 1.061 214 N HN 0.405 nan 8.380 nan 0.000 0.478 215 H N -0.348 118.723 119.070 0.002 0.000 2.679 215 H HA 0.549 5.104 4.556 -0.002 0.000 0.360 215 H C -0.757 174.460 175.328 -0.185 0.000 1.105 215 H CA -0.815 55.082 56.048 -0.253 0.000 1.196 215 H CB 1.371 30.687 29.762 -0.743 0.000 1.636 215 H HN 0.388 nan 8.280 nan 0.000 0.531 216 E N 1.572 121.728 120.200 -0.072 0.000 2.370 216 E HA 0.632 4.981 4.350 -0.002 0.000 0.259 216 E C -0.199 176.401 176.600 0.000 0.000 0.947 216 E CA -0.996 55.341 56.400 -0.104 0.000 0.809 216 E CB 2.381 32.000 29.700 -0.135 0.000 1.300 216 E HN 0.801 nan 8.360 nan 0.000 0.419 217 S N -2.004 113.721 115.700 0.041 0.000 2.663 217 S HA 0.264 4.733 4.470 -0.002 0.000 0.264 217 S C -2.714 171.974 174.600 0.147 0.000 1.112 217 S CA -0.869 57.442 58.200 0.185 0.000 0.823 217 S CB 0.969 64.296 63.200 0.212 0.000 1.111 217 S HN 0.136 nan 8.310 nan 0.000 0.476 218 P HA 0.169 nan 4.420 nan 0.000 0.230 218 P C 0.633 177.993 177.300 0.100 0.000 1.158 218 P CA 0.678 63.846 63.100 0.113 0.000 0.769 218 P CB -0.064 31.700 31.700 0.106 0.000 0.807 219 R N -1.462 119.128 120.500 0.149 0.000 2.393 219 R HA 0.176 4.515 4.340 -0.002 0.000 0.244 219 R C 0.730 177.074 176.300 0.072 0.000 0.920 219 R CA -0.506 55.648 56.100 0.089 0.000 1.076 219 R CB -0.021 30.316 30.300 0.062 0.000 1.119 219 R HN -0.020 nan 8.270 nan 0.000 0.524 220 R N 1.742 122.277 120.500 0.057 0.000 2.623 220 R HA 0.045 4.384 4.340 -0.002 0.000 0.271 220 R C 0.148 176.503 176.300 0.091 0.000 1.043 220 R CA 0.175 56.271 56.100 -0.005 0.000 1.083 220 R CB 0.193 30.454 30.300 -0.065 0.000 0.974 220 R HN 0.188 nan 8.270 nan 0.000 0.436 221 G N 2.796 111.709 108.800 0.189 0.000 2.321 221 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.237 221 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.237 221 G C -0.043 175.051 174.900 0.324 0.000 1.282 221 G CA -0.363 44.938 45.100 0.335 0.000 0.886 221 G HN 0.868 nan 8.290 nan 0.000 0.528 222 E N 1.390 121.683 120.200 0.155 0.000 2.409 222 E HA -0.097 4.252 4.350 -0.002 0.000 0.198 222 E C 1.292 177.918 176.600 0.043 0.000 1.024 222 E CA 0.235 56.688 56.400 0.088 0.000 0.861 222 E CB 0.161 29.888 29.700 0.045 0.000 0.788 222 E HN 0.452 nan 8.360 nan 0.000 0.521 223 N N 0.144 118.839 118.700 -0.008 0.000 2.449 223 N HA 0.022 4.761 4.740 -0.002 0.000 0.191 223 N C -0.640 174.674 175.510 -0.327 0.000 1.161 223 N CA 0.467 53.417 53.050 -0.167 0.000 0.863 223 N CB 0.244 38.585 38.487 -0.244 0.000 0.980 223 N HN 0.021 nan 8.380 nan 0.000 0.458 224 F N -0.842 119.124 119.950 0.026 0.000 2.480 224 F HA 0.201 4.727 4.527 -0.002 0.000 0.329 224 F C 1.554 177.307 175.800 -0.078 0.000 1.091 224 F CA -0.856 57.127 58.000 -0.030 0.000 0.972 224 F CB 1.328 40.283 39.000 -0.074 0.000 1.150 224 F HN -0.324 nan 8.300 nan 0.000 0.467 225 V N 2.200 122.162 119.914 0.080 0.000 2.250 225 V HA -0.351 3.768 4.120 -0.002 0.000 0.253 225 V C 2.192 178.120 176.094 -0.277 0.000 1.065 225 V CA 3.198 65.462 62.300 -0.060 0.000 1.039 225 V CB -0.594 31.232 31.823 0.005 0.000 0.647 225 V HN 1.063 nan 8.190 nan 0.000 0.446 226 T N -1.170 113.116 114.554 -0.447 0.000 2.684 226 T HA -0.302 4.047 4.350 -0.002 0.000 0.267 226 T C 1.962 176.452 174.700 -0.349 0.000 1.036 226 T CA 1.849 63.476 62.100 -0.789 0.000 1.148 226 T CB -0.612 67.807 68.868 -0.748 0.000 0.863 226 T HN 0.470 nan 8.240 nan 0.000 0.436 227 R N 1.507 121.929 120.500 -0.129 0.000 2.115 227 R HA 0.188 4.527 4.340 -0.002 0.000 0.226 227 R C 2.448 178.742 176.300 -0.009 0.000 1.100 227 R CA 1.426 57.514 56.100 -0.019 0.000 0.980 227 R CB -0.544 29.786 30.300 0.050 0.000 0.875 227 R HN 0.581 nan 8.270 nan 0.000 0.445 228 K N 0.059 120.443 120.400 -0.026 0.000 2.057 228 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 228 K C 1.813 178.415 176.600 0.003 0.000 1.049 228 K CA 1.773 58.054 56.287 -0.010 0.000 0.931 228 K CB -0.137 32.350 32.500 -0.021 0.000 0.714 228 K HN 0.207 nan 8.250 nan 0.000 0.440 229 I N 0.874 121.423 120.570 -0.036 0.000 2.133 229 I HA -0.265 3.904 4.170 -0.002 0.000 0.238 229 I C 2.525 178.742 176.117 0.166 0.000 1.074 229 I CA 1.779 63.118 61.300 0.065 0.000 1.342 229 I CB -0.730 37.247 38.000 -0.038 0.000 1.053 229 I HN 0.401 nan 8.210 nan 0.000 0.404 230 T N -1.018 113.615 114.554 0.132 0.000 2.833 230 T HA -0.217 4.132 4.350 -0.002 0.000 0.269 230 T C 1.954 176.681 174.700 0.045 0.000 1.054 230 T CA 1.128 63.298 62.100 0.117 0.000 1.135 230 T CB -0.315 68.624 68.868 0.118 0.000 0.869 230 T HN 0.116 nan 8.240 nan 0.000 0.466 231 R N 1.905 122.430 120.500 0.041 0.000 2.066 231 R HA 0.246 4.585 4.340 -0.002 0.000 0.232 231 R C 2.642 178.953 176.300 0.019 0.000 1.131 231 R CA 1.584 57.698 56.100 0.024 0.000 0.955 231 R CB -1.209 29.106 30.300 0.025 0.000 0.851 231 R HN 0.494 nan 8.270 nan 0.000 0.432 232 A N 0.726 123.574 122.820 0.047 0.000 1.845 232 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 232 A C 2.050 179.640 177.584 0.009 0.000 1.195 232 A CA 1.570 53.644 52.037 0.061 0.000 0.616 232 A CB -1.022 18.057 19.000 0.132 0.000 0.832 232 A HN 0.368 nan 8.150 nan 0.000 0.443 233 L N 0.364 121.555 121.223 -0.053 0.000 2.010 233 L HA -0.185 4.154 4.340 -0.002 0.000 0.219 233 L C 2.393 179.119 176.870 -0.239 0.000 1.077 233 L CA 2.795 57.400 54.840 -0.392 0.000 0.773 233 L CB -1.244 40.409 42.059 -0.677 0.000 0.892 233 L HN 0.338 nan 8.230 nan 0.000 0.436 234 G N -1.724 106.995 108.800 -0.135 0.000 2.440 234 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.218 234 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.218 234 G C 1.774 176.632 174.900 -0.070 0.000 1.154 234 G CA 1.791 46.836 45.100 -0.093 0.000 0.767 234 G HN 0.634 nan 8.290 nan 0.000 0.552 235 R N 0.675 121.147 120.500 -0.047 0.000 2.066 235 R HA 0.181 4.520 4.340 -0.002 0.000 0.232 235 R C 2.512 178.794 176.300 -0.029 0.000 1.131 235 R CA 1.460 57.544 56.100 -0.027 0.000 0.955 235 R CB -1.026 29.270 30.300 -0.006 0.000 0.851 235 R HN 0.488 nan 8.270 nan 0.000 0.432 236 I N 1.198 121.747 120.570 -0.036 0.000 2.142 236 I HA -0.244 3.925 4.170 -0.002 0.000 0.240 236 I C 3.318 179.407 176.117 -0.046 0.000 1.078 236 I CA 2.155 63.441 61.300 -0.023 0.000 1.343 236 I CB -0.626 37.372 38.000 -0.003 0.000 1.046 236 I HN 0.525 nan 8.210 nan 0.000 0.405 237 K N 1.091 121.437 120.400 -0.090 0.000 2.044 237 K HA -0.153 4.167 4.320 -0.002 0.000 0.210 237 K C 2.216 178.781 176.600 -0.058 0.000 1.049 237 K CA 2.112 58.347 56.287 -0.087 0.000 0.927 237 K CB -1.955 30.472 32.500 -0.122 0.000 0.713 237 K HN 0.440 nan 8.250 nan 0.000 0.443 238 V N -0.533 119.350 119.914 -0.052 0.000 2.913 238 V HA 0.321 4.440 4.120 -0.002 0.000 0.260 238 V C 2.258 178.335 176.094 -0.027 0.000 1.098 238 V CA 2.211 64.488 62.300 -0.038 0.000 1.121 238 V CB -1.201 30.602 31.823 -0.034 0.000 0.714 238 V HN 1.364 nan 8.190 nan 0.000 0.487 239 G N -2.769 106.017 108.800 -0.023 0.000 2.143 239 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.249 239 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.249 239 G C 0.758 175.653 174.900 -0.008 0.000 0.981 239 G CA 0.998 46.090 45.100 -0.013 0.000 0.665 239 G HN 1.779 nan 8.290 nan 0.000 0.528 240 L N -1.095 120.122 121.223 -0.009 0.000 2.446 240 L HA 0.732 5.071 4.340 -0.002 0.000 0.219 240 L C 1.214 178.085 176.870 0.001 0.000 1.116 240 L CA 2.382 57.219 54.840 -0.005 0.000 0.844 240 L CB -0.203 41.851 42.059 -0.008 0.000 0.970 240 L HN 0.668 nan 8.230 nan 0.000 0.457 241 Q N -2.111 117.692 119.800 0.005 0.000 2.413 241 Q HA 0.636 4.975 4.340 -0.002 0.000 0.276 241 Q C 0.806 176.819 176.000 0.023 0.000 1.099 241 Q CA 0.511 56.323 55.803 0.015 0.000 0.814 241 Q CB 2.158 30.907 28.738 0.020 0.000 1.379 241 Q HN 0.506 nan 8.270 nan 0.000 0.436 242 T N 0.494 115.064 114.554 0.027 0.000 2.990 242 T HA 0.319 4.668 4.350 -0.002 0.000 0.237 242 T C 0.520 175.249 174.700 0.047 0.000 1.009 242 T CA 1.238 63.358 62.100 0.032 0.000 1.195 242 T CB -0.110 68.772 68.868 0.023 0.000 0.885 242 T HN 0.524 nan 8.240 nan 0.000 0.424 243 K N -0.253 120.173 120.400 0.044 0.000 2.295 243 K HA 0.936 5.255 4.320 -0.002 0.000 0.239 243 K C -0.780 175.855 176.600 0.059 0.000 0.991 243 K CA -0.227 56.090 56.287 0.051 0.000 0.845 243 K CB 0.588 33.108 32.500 0.032 0.000 1.197 243 K HN 1.237 nan 8.250 nan 0.000 0.441 244 L N 0.611 121.873 121.223 0.065 0.000 2.343 244 L HA 0.869 5.208 4.340 -0.002 0.000 0.278 244 L C 0.611 177.500 176.870 0.031 0.000 0.996 244 L CA -0.987 53.894 54.840 0.068 0.000 0.831 244 L CB -0.195 41.939 42.059 0.125 0.000 1.232 244 L HN 1.606 nan 8.230 nan 0.000 0.413 252 S N 0.845 116.520 115.700 -0.042 0.000 2.704 252 S HA 0.946 5.415 4.470 -0.002 0.000 0.305 252 S C -0.455 174.014 174.600 -0.219 0.000 1.107 252 S CA -0.645 57.484 58.200 -0.119 0.000 0.993 252 S CB 0.998 64.135 63.200 -0.107 0.000 1.110 252 S HN 0.764 nan 8.310 nan 0.000 0.534 253 R N 1.268 121.476 120.500 -0.486 0.000 2.799 253 R HA 0.360 4.699 4.340 -0.002 0.000 0.270 253 R C -1.838 174.118 176.300 -0.573 0.000 1.010 253 R CA -0.746 55.007 56.100 -0.579 0.000 0.916 253 R CB 1.255 31.066 30.300 -0.816 0.000 1.228 253 R HN 0.746 nan 8.270 nan 0.000 0.469 254 D N 1.477 121.738 120.400 -0.232 0.000 2.456 254 D HA 0.157 4.796 4.640 -0.002 0.000 0.219 254 D C -0.721 175.677 176.300 0.164 0.000 1.126 254 D CA -0.163 53.843 54.000 0.012 0.000 0.890 254 D CB 0.409 41.276 40.800 0.112 0.000 1.025 254 D HN 0.186 nan 8.370 nan 0.000 0.511 255 W N 3.237 124.758 121.300 0.369 0.000 2.391 255 W HA 0.574 5.233 4.660 -0.002 0.000 0.311 255 W C 0.548 177.249 176.519 0.304 0.000 1.087 255 W CA -1.036 56.507 57.345 0.330 0.000 1.209 255 W CB 1.729 31.414 29.460 0.375 0.000 1.273 255 W HN 0.336 nan 8.180 nan 0.000 0.482 256 G N 1.943 110.979 108.800 0.392 0.000 2.685 256 G HA2 0.580 4.539 3.960 -0.002 0.000 0.298 256 G HA3 0.580 4.539 3.960 -0.002 0.000 0.298 256 G C -2.002 172.901 174.900 0.004 0.000 1.277 256 G CA -0.778 44.454 45.100 0.220 0.000 0.986 256 G HN 0.206 nan 8.290 nan 0.000 0.487 257 F N 1.496 121.361 119.950 -0.143 0.000 2.411 257 F HA 0.551 5.078 4.527 -0.001 0.000 0.350 257 F C 1.290 176.891 175.800 -0.331 0.000 1.114 257 F CA -1.042 56.837 58.000 -0.200 0.000 1.135 257 F CB 1.488 40.417 39.000 -0.118 0.000 1.120 257 F HN 0.547 nan 8.300 nan 0.000 0.495 258 A N 4.925 127.239 122.820 -0.844 0.000 1.986 258 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 258 A C 2.271 179.131 177.584 -1.206 0.000 1.171 258 A CA 1.967 53.492 52.037 -0.853 0.000 0.640 258 A CB -1.579 17.050 19.000 -0.617 0.000 0.811 258 A HN 1.010 nan 8.150 nan 0.000 0.451 259 G N -0.433 106.948 108.800 -2.364 0.000 2.422 259 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 259 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 259 G C 1.166 175.761 174.900 -0.510 0.000 1.146 259 G CA 1.209 45.441 45.100 -1.447 0.000 0.769 259 G HN 0.482 nan 8.290 nan 0.000 0.547 260 D N -0.228 120.041 120.400 -0.218 0.000 2.117 260 D HA -0.062 4.577 4.640 -0.002 0.000 0.198 260 D C 2.159 178.665 176.300 0.344 0.000 0.982 260 D CA 0.681 54.836 54.000 0.258 0.000 0.828 260 D CB -0.302 40.818 40.800 0.532 0.000 0.967 260 D HN 0.320 nan 8.370 nan 0.000 0.464 261 Y N 1.068 121.275 120.300 -0.156 0.000 2.274 261 Y HA -0.124 4.425 4.550 -0.002 0.000 0.290 261 Y C 2.514 178.129 175.900 -0.476 0.000 1.145 261 Y CA 0.363 58.234 58.100 -0.383 0.000 1.203 261 Y CB -1.112 37.000 38.460 -0.580 0.000 0.984 261 Y HN -0.080 nan 8.280 nan 0.000 0.533 262 V N -1.549 118.179 119.914 -0.310 0.000 2.759 262 V HA -0.193 3.926 4.120 -0.002 0.000 0.256 262 V C 1.912 177.673 176.094 -0.555 0.000 1.080 262 V CA 1.988 64.037 62.300 -0.417 0.000 1.101 262 V CB -0.695 30.904 31.823 -0.373 0.000 0.698 262 V HN 0.396 nan 8.190 nan 0.000 0.477 263 E N 1.254 121.090 120.200 -0.607 0.000 2.106 263 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 263 E C 2.166 178.640 176.600 -0.211 0.000 0.984 263 E CA 1.251 57.225 56.400 -0.709 0.000 0.806 263 E CB -0.304 29.122 29.700 -0.456 0.000 0.750 263 E HN 0.686 nan 8.360 nan 0.000 0.458 264 A N 0.744 123.360 122.820 -0.340 0.000 1.969 264 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 264 A C 2.145 179.513 177.584 -0.359 0.000 1.169 264 A CA 1.265 52.993 52.037 -0.515 0.000 0.635 264 A CB -0.411 17.824 19.000 -1.275 0.000 0.810 264 A HN 0.290 nan 8.150 nan 0.000 0.445 265 M N -2.449 116.927 119.600 -0.374 0.000 2.086 265 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 265 M C 2.171 178.413 176.300 -0.095 0.000 1.067 265 M CA 1.953 56.992 55.300 -0.435 0.000 1.116 265 M CB -0.452 31.695 32.600 -0.756 0.000 1.348 265 M HN 0.735 nan 8.290 nan 0.000 0.407 266 W N 1.452 122.636 121.300 -0.193 0.000 2.358 266 W HA -0.132 4.527 4.660 -0.001 0.000 0.303 266 W C 1.788 178.347 176.519 0.066 0.000 1.208 266 W CA 1.302 58.669 57.345 0.036 0.000 1.274 266 W CB -0.342 29.169 29.460 0.086 0.000 1.138 266 W HN 0.047 nan 8.180 nan 0.000 0.515 267 L N 0.204 121.401 121.223 -0.043 0.000 2.083 267 L HA -0.288 4.051 4.340 -0.002 0.000 0.209 267 L C 2.577 179.289 176.870 -0.263 0.000 1.083 267 L CA 1.618 56.313 54.840 -0.242 0.000 0.752 267 L CB -0.772 41.256 42.059 -0.051 0.000 0.899 267 L HN 0.064 nan 8.230 nan 0.000 0.433 268 M N -0.970 118.504 119.600 -0.210 0.000 2.149 268 M HA -0.232 4.247 4.480 -0.002 0.000 0.261 268 M C 1.753 178.113 176.300 0.100 0.000 1.064 268 M CA 1.606 56.828 55.300 -0.131 0.000 1.102 268 M CB -0.241 32.364 32.600 0.008 0.000 1.369 268 M HN 0.176 nan 8.290 nan 0.000 0.408 269 L N -0.038 121.201 121.223 0.027 0.000 2.599 269 L HA -0.056 4.283 4.340 -0.002 0.000 0.230 269 L C 1.913 178.653 176.870 -0.217 0.000 1.141 269 L CA 1.064 55.908 54.840 0.007 0.000 0.877 269 L CB -0.416 41.611 42.059 -0.052 0.000 1.009 269 L HN 0.250 nan 8.230 nan 0.000 0.447 270 Q N -1.325 118.314 119.800 -0.269 0.000 2.319 270 Q HA 0.176 4.515 4.340 -0.002 0.000 0.209 270 Q C 0.511 176.447 176.000 -0.107 0.000 0.884 270 Q CA 0.069 55.689 55.803 -0.306 0.000 0.938 270 Q CB 0.334 28.733 28.738 -0.565 0.000 1.098 270 Q HN 0.387 nan 8.270 nan 0.000 0.517 271 Q N 0.801 120.627 119.800 0.043 0.000 2.500 271 Q HA 0.027 4.366 4.340 -0.002 0.000 0.215 271 Q C 1.220 177.364 176.000 0.241 0.000 1.062 271 Q CA 0.123 56.013 55.803 0.146 0.000 0.996 271 Q CB 0.605 29.471 28.738 0.213 0.000 1.239 271 Q HN 0.068 nan 8.270 nan 0.000 0.578 272 E N 0.680 120.998 120.200 0.198 0.000 2.107 272 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 272 E C -0.145 176.640 176.600 0.308 0.000 0.982 272 E CA 1.194 57.717 56.400 0.205 0.000 0.809 272 E CB 0.274 30.047 29.700 0.121 0.000 0.756 272 E HN 0.363 nan 8.360 nan 0.000 0.459 273 K N 0.850 121.370 120.400 0.200 0.000 2.328 273 K HA 0.362 4.682 4.320 -0.002 0.000 0.246 273 K C -2.552 173.855 176.600 -0.321 0.000 0.955 273 K CA -2.065 54.209 56.287 -0.022 0.000 0.817 273 K CB 2.093 34.571 32.500 -0.037 0.000 1.208 273 K HN -0.107 nan 8.250 nan 0.000 0.432 274 P HA 0.202 nan 4.420 nan 0.000 0.278 274 P C -1.094 176.009 177.300 -0.329 0.000 1.238 274 P CA 0.128 62.685 63.100 -0.904 0.000 0.794 274 P CB 1.032 32.080 31.700 -1.086 0.000 0.955 275 D N 0.227 120.531 120.400 -0.160 0.000 2.713 275 D HA 0.281 4.920 4.640 -0.002 0.000 0.306 275 D C -1.555 174.568 176.300 -0.295 0.000 1.299 275 D CA -0.249 53.582 54.000 -0.281 0.000 0.823 275 D CB 1.673 42.192 40.800 -0.468 0.000 1.353 275 D HN 0.193 nan 8.370 nan 0.000 0.447 276 D N 0.403 120.540 120.400 -0.437 0.000 2.185 276 D HA 0.449 5.088 4.640 -0.002 0.000 0.247 276 D C -0.764 175.309 176.300 -0.379 0.000 1.027 276 D CA 0.004 53.869 54.000 -0.225 0.000 0.861 276 D CB 1.223 41.970 40.800 -0.089 0.000 1.202 276 D HN 0.234 nan 8.370 nan 0.000 0.453 277 Y N -0.524 119.810 120.300 0.058 0.000 2.470 277 Y HA 0.305 4.854 4.550 -0.002 0.000 0.341 277 Y C -0.050 175.890 175.900 0.066 0.000 1.021 277 Y CA -1.150 56.982 58.100 0.052 0.000 1.025 277 Y CB 1.556 40.025 38.460 0.014 0.000 1.266 277 Y HN 0.008 nan 8.280 nan 0.000 0.448 278 V N 4.082 124.144 119.914 0.247 0.000 2.498 278 V HA 0.408 4.527 4.120 -0.002 0.000 0.279 278 V C -0.417 175.730 176.094 0.089 0.000 1.048 278 V CA -0.573 61.875 62.300 0.247 0.000 0.967 278 V CB 1.235 33.231 31.823 0.289 0.000 0.988 278 V HN 0.566 nan 8.190 nan 0.000 0.473 279 V N 4.864 124.781 119.914 0.006 0.000 2.407 279 V HA 0.909 5.028 4.120 -0.002 0.000 0.291 279 V C 0.129 176.092 176.094 -0.219 0.000 1.018 279 V CA -0.063 61.997 62.300 -0.400 0.000 0.842 279 V CB 1.185 32.487 31.823 -0.867 0.000 0.996 279 V HN 1.085 nan 8.190 nan 0.000 0.426 280 A N 3.178 125.928 122.820 -0.117 0.000 2.599 280 A HA 0.726 5.045 4.320 -0.002 0.000 0.290 280 A C 0.568 178.285 177.584 0.222 0.000 1.101 280 A CA 0.249 52.312 52.037 0.043 0.000 0.674 280 A CB 1.551 20.270 19.000 -0.467 0.000 1.277 280 A HN 0.850 nan 8.150 nan 0.000 0.419 281 T N -2.441 112.265 114.554 0.254 0.000 3.067 281 T HA 0.241 4.590 4.350 -0.002 0.000 0.257 281 T C 0.476 175.218 174.700 0.069 0.000 1.105 281 T CA 1.303 63.531 62.100 0.215 0.000 1.104 281 T CB -0.355 68.683 68.868 0.284 0.000 0.925 281 T HN 0.951 nan 8.240 nan 0.000 0.498 282 E N -0.553 119.633 120.200 -0.023 0.000 3.801 282 E HA -0.170 4.179 4.350 -0.002 0.000 0.319 282 E C 0.260 176.819 176.600 -0.070 0.000 0.784 282 E CA 0.815 57.162 56.400 -0.089 0.000 1.183 282 E CB -2.110 27.552 29.700 -0.063 0.000 1.601 282 E HN 0.912 nan 8.360 nan 0.000 0.441 283 E N 0.602 120.781 120.200 -0.035 0.000 2.263 283 E HA 0.748 5.097 4.350 -0.002 0.000 0.264 283 E C 0.085 176.600 176.600 -0.141 0.000 0.923 283 E CA -0.230 56.117 56.400 -0.089 0.000 0.802 283 E CB 1.850 31.526 29.700 -0.039 0.000 1.228 283 E HN 0.312 nan 8.360 nan 0.000 0.417 284 G N 0.502 109.110 108.800 -0.319 0.000 2.498 284 G HA2 0.699 4.658 3.960 -0.002 0.000 0.312 284 G HA3 0.699 4.658 3.960 -0.002 0.000 0.312 284 G C -0.881 173.602 174.900 -0.695 0.000 1.230 284 G CA -0.311 44.579 45.100 -0.349 0.000 0.968 284 G HN 0.541 nan 8.290 nan 0.000 0.481 285 H N -1.167 117.769 119.070 -0.223 0.000 3.042 285 H HA 0.486 5.041 4.556 -0.002 0.000 0.346 285 H C -0.505 174.796 175.328 -0.046 0.000 1.294 285 H CA -0.303 55.610 56.048 -0.224 0.000 1.141 285 H CB 2.068 31.492 29.762 -0.562 0.000 1.872 285 H HN 0.812 nan 8.280 nan 0.000 0.541 286 T N -1.913 112.780 114.554 0.232 0.000 2.945 286 T HA 0.332 4.682 4.350 -0.002 0.000 0.286 286 T C 1.399 176.400 174.700 0.501 0.000 1.025 286 T CA -0.633 61.627 62.100 0.266 0.000 1.039 286 T CB 1.152 70.114 68.868 0.157 0.000 1.068 286 T HN 0.195 nan 8.240 nan 0.000 0.497 287 V N 1.166 121.344 119.914 0.441 0.000 2.392 287 V HA -0.143 3.976 4.120 -0.002 0.000 0.249 287 V C 2.768 179.056 176.094 0.323 0.000 1.059 287 V CA 2.366 64.906 62.300 0.400 0.000 1.051 287 V CB -1.051 30.907 31.823 0.225 0.000 0.658 287 V HN 1.070 nan 8.190 nan 0.000 0.455 288 E N 0.521 120.861 120.200 0.233 0.000 2.072 288 E HA -0.240 4.109 4.350 -0.002 0.000 0.191 288 E C 2.355 179.088 176.600 0.222 0.000 0.985 288 E CA 1.575 58.075 56.400 0.167 0.000 0.801 288 E CB -0.092 29.672 29.700 0.107 0.000 0.750 288 E HN 0.711 nan 8.360 nan 0.000 0.452 289 E N 0.544 120.906 120.200 0.270 0.000 2.118 289 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 289 E C 1.618 178.458 176.600 0.401 0.000 0.992 289 E CA 1.362 57.926 56.400 0.273 0.000 0.804 289 E CB -1.022 28.817 29.700 0.231 0.000 0.741 289 E HN 0.420 nan 8.360 nan 0.000 0.458 290 F N 1.042 121.223 119.950 0.385 0.000 2.113 290 F HA 0.055 4.581 4.527 -0.002 0.000 0.297 290 F C 2.902 178.808 175.800 0.177 0.000 1.103 290 F CA 2.079 60.281 58.000 0.336 0.000 1.248 290 F CB -0.524 38.634 39.000 0.263 0.000 0.999 290 F HN 0.307 nan 8.300 nan 0.000 0.475 291 L N -0.478 121.008 121.223 0.438 0.000 2.012 291 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 291 L C 2.134 179.122 176.870 0.196 0.000 1.073 291 L CA 2.710 57.679 54.840 0.216 0.000 0.748 291 L CB -1.769 40.268 42.059 -0.035 0.000 0.891 291 L HN 0.169 nan 8.230 nan 0.000 0.431 292 D N -0.261 120.238 120.400 0.166 0.000 2.104 292 D HA -0.129 4.510 4.640 -0.002 0.000 0.194 292 D C 2.266 178.667 176.300 0.168 0.000 0.994 292 D CA 1.733 55.822 54.000 0.148 0.000 0.830 292 D CB -0.476 40.398 40.800 0.123 0.000 0.959 292 D HN 0.387 nan 8.370 nan 0.000 0.452 293 V N 1.151 121.150 119.914 0.142 0.000 2.261 293 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 293 V C 2.804 178.940 176.094 0.069 0.000 1.047 293 V CA 2.210 64.548 62.300 0.063 0.000 1.015 293 V CB -1.221 30.581 31.823 -0.036 0.000 0.642 293 V HN 0.282 nan 8.190 nan 0.000 0.446 294 S N 0.023 115.779 115.700 0.093 0.000 2.354 294 S HA -0.232 4.237 4.470 -0.002 0.000 0.219 294 S C 1.815 176.583 174.600 0.280 0.000 1.035 294 S CA 2.027 60.331 58.200 0.175 0.000 1.037 294 S CB -0.650 62.768 63.200 0.363 0.000 0.956 294 S HN 0.349 nan 8.310 nan 0.000 0.428 295 F N 2.099 122.109 119.950 0.101 0.000 2.234 295 F HA 0.115 4.641 4.527 -0.002 0.000 0.299 295 F C 2.671 178.516 175.800 0.075 0.000 1.087 295 F CA 0.422 58.472 58.000 0.084 0.000 1.340 295 F CB -0.891 38.154 39.000 0.075 0.000 1.031 295 F HN 0.300 nan 8.300 nan 0.000 0.500 296 G N -1.664 107.296 108.800 0.267 0.000 2.443 296 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 296 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 296 G C 1.586 176.580 174.900 0.156 0.000 1.131 296 G CA 0.518 45.722 45.100 0.173 0.000 0.775 296 G HN 0.389 nan 8.290 nan 0.000 0.547 297 Y N 0.969 121.279 120.300 0.016 0.000 2.274 297 Y HA 0.093 4.643 4.550 -0.001 0.000 0.290 297 Y C 2.021 177.899 175.900 -0.037 0.000 1.145 297 Y CA 0.833 58.918 58.100 -0.026 0.000 1.203 297 Y CB 0.003 38.428 38.460 -0.058 0.000 0.984 297 Y HN 0.097 nan 8.280 nan 0.000 0.533 298 L N -0.429 120.728 121.223 -0.111 0.000 2.653 298 L HA 0.263 4.602 4.340 -0.002 0.000 0.231 298 L C 1.376 178.175 176.870 -0.118 0.000 1.153 298 L CA 0.497 55.208 54.840 -0.216 0.000 0.933 298 L CB -0.602 41.337 42.059 -0.200 0.000 1.175 298 L HN 0.419 nan 8.230 nan 0.000 0.473 299 G N 1.126 109.895 108.800 -0.051 0.000 2.198 299 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 299 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 299 G C -0.076 174.834 174.900 0.016 0.000 1.025 299 G CA 0.153 45.244 45.100 -0.016 0.000 0.769 299 G HN 0.295 nan 8.290 nan 0.000 0.507 300 L N -0.908 120.348 121.223 0.055 0.000 2.333 300 L HA 0.709 5.048 4.340 -0.002 0.000 0.269 300 L C 0.645 177.627 176.870 0.188 0.000 1.010 300 L CA -0.455 54.448 54.840 0.106 0.000 0.818 300 L CB 1.836 43.953 42.059 0.096 0.000 1.306 300 L HN 0.300 nan 8.230 nan 0.000 0.430 301 N N -0.879 117.920 118.700 0.165 0.000 2.455 301 N HA 0.338 5.078 4.740 -0.002 0.000 0.280 301 N C 0.497 176.099 175.510 0.153 0.000 1.055 301 N CA 0.224 53.356 53.050 0.137 0.000 0.961 301 N CB 0.626 39.160 38.487 0.080 0.000 1.121 301 N HN 0.842 nan 8.380 nan 0.000 0.476 302 W N 0.006 121.336 121.300 0.050 0.000 2.465 302 W HA 0.121 4.780 4.660 -0.002 0.000 0.268 302 W C 2.387 178.827 176.519 -0.132 0.000 1.242 302 W CA 1.558 58.771 57.345 -0.220 0.000 1.248 302 W CB -1.041 28.185 29.460 -0.389 0.000 1.118 302 W HN 1.109 nan 8.180 nan 0.000 0.587 303 K N 0.870 121.246 120.400 -0.040 0.000 2.442 303 K HA -0.006 4.313 4.320 -0.002 0.000 0.198 303 K C 1.304 177.906 176.600 0.002 0.000 1.042 303 K CA 1.746 58.020 56.287 -0.021 0.000 0.958 303 K CB -1.021 31.478 32.500 -0.002 0.000 0.766 303 K HN 0.572 nan 8.250 nan 0.000 0.474 304 D N -2.505 117.912 120.400 0.028 0.000 2.339 304 D HA 0.197 4.836 4.640 -0.002 0.000 0.217 304 D C 1.213 177.549 176.300 0.060 0.000 1.050 304 D CA 1.213 55.242 54.000 0.047 0.000 0.856 304 D CB 0.279 41.119 40.800 0.066 0.000 0.922 304 D HN 0.614 nan 8.370 nan 0.000 0.518 305 Y N -0.894 119.439 120.300 0.055 0.000 2.438 305 Y HA 0.570 5.119 4.550 -0.002 0.000 0.274 305 Y C 1.068 176.981 175.900 0.022 0.000 1.085 305 Y CA -0.214 57.934 58.100 0.079 0.000 1.199 305 Y CB -0.334 38.252 38.460 0.210 0.000 1.317 305 Y HN -0.008 nan 8.280 nan 0.000 0.545 306 V N 1.883 121.765 119.914 -0.053 0.000 2.694 306 V HA 0.494 4.613 4.120 -0.002 0.000 0.306 306 V C 0.080 176.157 176.094 -0.027 0.000 1.054 306 V CA 0.546 62.800 62.300 -0.076 0.000 1.161 306 V CB -0.194 31.559 31.823 -0.117 0.000 0.916 306 V HN 1.183 nan 8.190 nan 0.000 0.490 307 E N 6.843 127.032 120.200 -0.018 0.000 2.675 307 E HA 0.580 4.929 4.350 -0.002 0.000 0.236 307 E C -0.462 176.134 176.600 -0.006 0.000 1.059 307 E CA -0.766 55.631 56.400 -0.005 0.000 0.775 307 E CB 0.668 30.371 29.700 0.005 0.000 1.356 307 E HN 0.760 nan 8.360 nan 0.000 0.403 308 I N 1.477 122.042 120.570 -0.007 0.000 2.948 308 I HA 0.314 4.484 4.170 -0.002 0.000 0.303 308 I C 0.826 176.943 176.117 -0.001 0.000 1.224 308 I CA 0.742 62.039 61.300 -0.004 0.000 1.442 308 I CB -0.307 37.692 38.000 -0.002 0.000 1.328 308 I HN 0.724 nan 8.210 nan 0.000 0.578 320 N N 0.508 119.236 118.700 0.045 0.000 2.725 320 N HA 0.491 5.230 4.740 -0.002 0.000 0.248 320 N C -1.773 173.778 175.510 0.069 0.000 1.402 320 N CA -0.049 53.023 53.050 0.036 0.000 0.766 320 N CB 0.617 39.116 38.487 0.020 0.000 1.223 320 N HN 0.517 nan 8.380 nan 0.000 0.515 321 L N 1.581 122.870 121.223 0.111 0.000 2.276 321 L HA 0.493 4.832 4.340 -0.002 0.000 0.286 321 L C -0.197 176.823 176.870 0.251 0.000 1.024 321 L CA -0.721 54.263 54.840 0.239 0.000 0.826 321 L CB 1.462 43.716 42.059 0.325 0.000 1.211 321 L HN 0.287 nan 8.230 nan 0.000 0.422 322 Q N 2.909 122.795 119.800 0.143 0.000 2.454 322 Q HA 0.461 4.801 4.340 -0.002 0.000 0.255 322 Q C -0.228 175.711 176.000 -0.102 0.000 1.034 322 Q CA -0.326 55.471 55.803 -0.011 0.000 0.736 322 Q CB 1.731 30.444 28.738 -0.042 0.000 1.210 322 Q HN 0.638 nan 8.270 nan 0.000 0.500 323 G N 2.053 110.612 108.800 -0.402 0.000 2.420 323 G HA2 0.332 4.291 3.960 -0.002 0.000 0.284 323 G HA3 0.332 4.291 3.960 -0.002 0.000 0.284 323 G C -0.949 173.762 174.900 -0.315 0.000 1.177 323 G CA -0.471 44.307 45.100 -0.538 0.000 0.841 323 G HN 0.597 nan 8.290 nan 0.000 0.527 324 D N 0.961 121.263 120.400 -0.164 0.000 2.454 324 D HA 0.431 5.070 4.640 -0.002 0.000 0.225 324 D C 0.636 176.922 176.300 -0.024 0.000 1.081 324 D CA -0.612 53.340 54.000 -0.080 0.000 0.864 324 D CB 1.060 41.831 40.800 -0.050 0.000 1.040 324 D HN 0.325 nan 8.370 nan 0.000 0.517 325 A N 3.069 125.883 122.820 -0.010 0.000 2.532 325 A HA 0.199 4.518 4.320 -0.002 0.000 0.273 325 A C 1.795 179.443 177.584 0.107 0.000 1.342 325 A CA -0.261 51.818 52.037 0.069 0.000 0.929 325 A CB -0.117 18.951 19.000 0.114 0.000 1.051 325 A HN 0.475 nan 8.150 nan 0.000 0.521 326 S N 0.504 116.246 115.700 0.070 0.000 2.353 326 S HA -0.206 4.264 4.470 -0.002 0.000 0.222 326 S C 2.028 176.691 174.600 0.106 0.000 1.035 326 S CA 1.821 60.064 58.200 0.072 0.000 1.025 326 S CB -0.190 63.036 63.200 0.043 0.000 0.902 326 S HN 0.768 nan 8.310 nan 0.000 0.440 327 K N 1.295 121.766 120.400 0.119 0.000 2.074 327 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 327 K C 2.203 178.950 176.600 0.245 0.000 1.048 327 K CA 1.300 57.684 56.287 0.163 0.000 0.926 327 K CB -0.361 32.227 32.500 0.146 0.000 0.713 327 K HN 0.315 nan 8.250 nan 0.000 0.444 328 A N 0.864 123.833 122.820 0.249 0.000 1.902 328 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 328 A C 2.291 180.010 177.584 0.225 0.000 1.181 328 A CA 2.496 54.662 52.037 0.214 0.000 0.623 328 A CB -0.868 18.225 19.000 0.155 0.000 0.818 328 A HN 0.470 nan 8.150 nan 0.000 0.443 329 K N -1.069 119.461 120.400 0.216 0.000 2.057 329 K HA 0.003 4.322 4.320 -0.002 0.000 0.206 329 K C 2.157 178.824 176.600 0.112 0.000 1.050 329 K CA 2.247 58.627 56.287 0.155 0.000 0.935 329 K CB -1.521 31.036 32.500 0.096 0.000 0.715 329 K HN 0.782 nan 8.250 nan 0.000 0.439 330 E N 0.383 120.649 120.200 0.110 0.000 2.015 330 E HA -0.012 4.337 4.350 -0.002 0.000 0.191 330 E C 2.381 179.042 176.600 0.102 0.000 0.991 330 E CA 1.583 58.037 56.400 0.091 0.000 0.802 330 E CB -0.937 28.813 29.700 0.083 0.000 0.759 330 E HN 0.316 nan 8.360 nan 0.000 0.447 331 V N 0.605 120.603 119.914 0.139 0.000 2.323 331 V HA -0.089 4.030 4.120 -0.002 0.000 0.244 331 V C 2.674 178.829 176.094 0.102 0.000 1.041 331 V CA 1.640 64.030 62.300 0.150 0.000 1.025 331 V CB -0.345 31.641 31.823 0.272 0.000 0.656 331 V HN 0.504 nan 8.190 nan 0.000 0.451 332 L N 0.244 121.507 121.223 0.066 0.000 2.509 332 L HA 0.326 4.665 4.340 -0.002 0.000 0.222 332 L C 1.807 178.734 176.870 0.094 0.000 1.123 332 L CA 0.811 55.658 54.840 0.012 0.000 0.856 332 L CB -0.605 41.388 42.059 -0.110 0.000 0.985 332 L HN 0.551 nan 8.230 nan 0.000 0.456 333 G N 0.062 108.930 108.800 0.112 0.000 2.179 333 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.257 333 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.257 333 G C -0.144 174.830 174.900 0.123 0.000 1.010 333 G CA 0.155 45.314 45.100 0.098 0.000 0.736 333 G HN 0.441 nan 8.290 nan 0.000 0.513 334 W N 0.727 122.015 121.300 -0.021 0.000 2.272 334 W HA 0.596 5.256 4.660 -0.001 0.000 0.318 334 W C 0.128 176.633 176.519 -0.023 0.000 1.255 334 W CA 0.348 57.674 57.345 -0.031 0.000 1.200 334 W CB 0.535 29.945 29.460 -0.084 0.000 1.170 334 W HN 0.757 nan 8.180 nan 0.000 0.549 335 K N 6.933 126.686 120.400 -1.078 0.000 2.565 335 K HA 0.414 4.733 4.320 -0.002 0.000 0.251 335 K C -2.981 172.919 176.600 -1.167 0.000 0.956 335 K CA -1.503 54.166 56.287 -1.030 0.000 0.809 335 K CB 0.879 33.121 32.500 -0.430 0.000 1.267 335 K HN 0.491 nan 8.250 nan 0.000 0.438 336 P HA 0.227 nan 4.420 nan 0.000 0.267 336 P C 0.238 177.412 177.300 -0.209 0.000 1.209 336 P CA 0.476 63.304 63.100 -0.453 0.000 0.763 336 P CB 1.207 32.825 31.700 -0.138 0.000 0.816 337 Q N 2.011 121.760 119.800 -0.086 0.000 2.204 337 Q HA 0.363 4.702 4.340 -0.002 0.000 0.209 337 Q C 0.240 176.235 176.000 -0.008 0.000 0.861 337 Q CA 0.117 55.894 55.803 -0.044 0.000 0.971 337 Q CB 0.168 28.896 28.738 -0.017 0.000 1.095 337 Q HN 0.398 nan 8.270 nan 0.000 0.486 338 V N 0.273 120.202 119.914 0.024 0.000 2.567 338 V HA 0.709 4.828 4.120 -0.002 0.000 0.298 338 V C 0.497 176.603 176.094 0.021 0.000 1.047 338 V CA -0.901 61.385 62.300 -0.023 0.000 0.880 338 V CB 1.415 33.184 31.823 -0.090 0.000 1.009 338 V HN 0.493 nan 8.190 nan 0.000 0.429 339 G N 1.603 110.399 108.800 -0.007 0.000 2.580 339 G HA2 0.366 4.325 3.960 -0.002 0.000 0.278 339 G HA3 0.366 4.325 3.960 -0.002 0.000 0.278 339 G C 0.419 175.352 174.900 0.055 0.000 1.212 339 G CA -0.234 44.902 45.100 0.060 0.000 0.939 339 G HN 0.621 nan 8.290 nan 0.000 0.513 340 F N 0.857 120.788 119.950 -0.031 0.000 2.065 340 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 340 F C 2.876 178.532 175.800 -0.240 0.000 1.112 340 F CA 3.096 61.023 58.000 -0.122 0.000 1.212 340 F CB -0.393 38.432 39.000 -0.292 0.000 0.975 340 F HN 0.557 nan 8.300 nan 0.000 0.476 341 E N 0.823 120.990 120.200 -0.055 0.000 2.058 341 E HA -0.299 4.050 4.350 -0.002 0.000 0.194 341 E C 2.222 178.612 176.600 -0.349 0.000 0.997 341 E CA 1.786 58.062 56.400 -0.206 0.000 0.801 341 E CB -1.054 28.604 29.700 -0.069 0.000 0.746 341 E HN 0.576 nan 8.360 nan 0.000 0.450 342 K N -0.579 119.661 120.400 -0.267 0.000 2.147 342 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 342 K C 2.271 178.635 176.600 -0.394 0.000 1.049 342 K CA 1.282 57.385 56.287 -0.307 0.000 0.936 342 K CB -0.224 32.137 32.500 -0.232 0.000 0.722 342 K HN 0.318 nan 8.250 nan 0.000 0.446 343 L N 0.802 121.784 121.223 -0.403 0.000 2.027 343 L HA -0.135 4.204 4.340 -0.002 0.000 0.206 343 L C 1.917 178.500 176.870 -0.478 0.000 1.074 343 L CA 1.477 56.065 54.840 -0.420 0.000 0.745 343 L CB -0.498 41.380 42.059 -0.301 0.000 0.898 343 L HN -0.037 nan 8.230 nan 0.000 0.433 344 V N 0.117 119.615 119.914 -0.695 0.000 2.237 344 V HA -0.313 3.806 4.120 -0.002 0.000 0.245 344 V C 2.589 178.357 176.094 -0.543 0.000 1.046 344 V CA 2.285 64.106 62.300 -0.799 0.000 1.007 344 V CB -0.794 30.338 31.823 -1.152 0.000 0.638 344 V HN 0.460 nan 8.190 nan 0.000 0.445 345 K N -0.519 119.514 120.400 -0.611 0.000 2.211 345 K HA -0.188 4.131 4.320 -0.002 0.000 0.204 345 K C 2.149 178.493 176.600 -0.427 0.000 1.047 345 K CA 1.678 57.500 56.287 -0.774 0.000 0.935 345 K CB -0.264 31.547 32.500 -1.147 0.000 0.728 345 K HN 0.437 nan 8.250 nan 0.000 0.452 346 M N 0.419 119.807 119.600 -0.353 0.000 2.099 346 M HA -0.164 4.315 4.480 -0.002 0.000 0.262 346 M C 2.073 178.291 176.300 -0.137 0.000 1.067 346 M CA 1.605 56.765 55.300 -0.234 0.000 1.124 346 M CB 0.023 32.439 32.600 -0.307 0.000 1.353 346 M HN 0.151 nan 8.290 nan 0.000 0.410 347 M N -0.629 118.884 119.600 -0.144 0.000 2.159 347 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 347 M C 1.966 178.253 176.300 -0.022 0.000 1.063 347 M CA 1.213 56.481 55.300 -0.052 0.000 1.110 347 M CB -0.342 32.242 32.600 -0.025 0.000 1.374 347 M HN 0.183 nan 8.290 nan 0.000 0.411 348 V N 0.331 120.223 119.914 -0.037 0.000 2.295 348 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 348 V C 1.869 178.000 176.094 0.062 0.000 1.049 348 V CA 1.853 64.173 62.300 0.033 0.000 1.024 348 V CB -0.728 31.163 31.823 0.113 0.000 0.648 348 V HN 0.419 nan 8.190 nan 0.000 0.447 349 D N -0.245 120.212 120.400 0.096 0.000 2.104 349 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 349 D C 2.272 178.584 176.300 0.021 0.000 0.994 349 D CA 1.251 55.301 54.000 0.084 0.000 0.830 349 D CB -0.133 40.719 40.800 0.087 0.000 0.959 349 D HN 0.408 nan 8.370 nan 0.000 0.452 350 E N 0.726 120.930 120.200 0.007 0.000 2.106 350 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 350 E C 1.542 178.140 176.600 -0.004 0.000 0.984 350 E CA 0.675 57.074 56.400 -0.002 0.000 0.806 350 E CB -0.156 29.545 29.700 0.003 0.000 0.750 350 E HN 0.295 nan 8.360 nan 0.000 0.458 351 D N 0.101 120.501 120.400 -0.000 0.000 2.317 351 D HA -0.071 4.568 4.640 -0.002 0.000 0.211 351 D C 1.877 178.166 176.300 -0.018 0.000 0.966 351 D CA 0.148 54.146 54.000 -0.005 0.000 0.876 351 D CB 0.127 40.929 40.800 0.002 0.000 0.927 351 D HN 0.086 nan 8.370 nan 0.000 0.519 352 L N 0.831 122.041 121.223 -0.022 0.000 2.068 352 L HA -0.012 4.327 4.340 -0.002 0.000 0.204 352 L C 2.010 178.861 176.870 -0.032 0.000 1.076 352 L CA 1.572 56.389 54.840 -0.038 0.000 0.753 352 L CB -0.380 41.650 42.059 -0.047 0.000 0.910 352 L HN -0.246 nan 8.230 nan 0.000 0.439 353 E N -0.570 119.615 120.200 -0.024 0.000 2.118 353 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 353 E C 2.051 178.638 176.600 -0.022 0.000 0.992 353 E CA 1.495 57.881 56.400 -0.024 0.000 0.804 353 E CB -0.379 29.309 29.700 -0.020 0.000 0.741 353 E HN 0.408 nan 8.360 nan 0.000 0.458 354 L N -0.289 120.923 121.223 -0.018 0.000 2.072 354 L HA 0.030 4.369 4.340 -0.002 0.000 0.205 354 L C 2.067 178.928 176.870 -0.015 0.000 1.079 354 L CA 1.969 56.800 54.840 -0.014 0.000 0.752 354 L CB -0.806 41.248 42.059 -0.008 0.000 0.906 354 L HN 0.155 nan 8.230 nan 0.000 0.436 355 A N -0.618 122.190 122.820 -0.020 0.000 1.902 355 A HA -0.222 4.098 4.320 -0.002 0.000 0.217 355 A C 2.319 179.889 177.584 -0.023 0.000 1.181 355 A CA 1.856 53.880 52.037 -0.022 0.000 0.623 355 A CB -0.494 18.487 19.000 -0.032 0.000 0.818 355 A HN 0.463 nan 8.150 nan 0.000 0.443 356 K N -0.721 119.663 120.400 -0.027 0.000 2.063 356 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 356 K C 2.593 179.180 176.600 -0.021 0.000 1.048 356 K CA 1.681 57.953 56.287 -0.026 0.000 0.928 356 K CB -0.346 32.137 32.500 -0.029 0.000 0.713 356 K HN 0.470 nan 8.250 nan 0.000 0.442 357 R N 1.283 121.772 120.500 -0.019 0.000 2.127 357 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 357 R C 2.232 178.523 176.300 -0.015 0.000 1.134 357 R CA 2.216 58.306 56.100 -0.017 0.000 0.975 357 R CB -1.801 28.489 30.300 -0.015 0.000 0.865 357 R HN 0.589 nan 8.270 nan 0.000 0.447 358 E N 0.168 120.359 120.200 -0.014 0.000 2.076 358 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 358 E C 2.535 179.127 176.600 -0.013 0.000 0.979 358 E CA 1.869 58.262 56.400 -0.012 0.000 0.807 358 E CB -0.936 28.758 29.700 -0.010 0.000 0.761 358 E HN 0.799 nan 8.360 nan 0.000 0.454 359 K N 0.573 120.964 120.400 -0.015 0.000 2.057 359 K HA 0.043 4.362 4.320 -0.002 0.000 0.207 359 K C 2.567 179.158 176.600 -0.015 0.000 1.049 359 K CA 1.395 57.673 56.287 -0.016 0.000 0.931 359 K CB -1.289 31.199 32.500 -0.019 0.000 0.714 359 K HN 0.326 nan 8.250 nan 0.000 0.440 360 V N 1.467 121.372 119.914 -0.016 0.000 2.287 360 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 360 V C 2.577 178.662 176.094 -0.014 0.000 1.053 360 V CA 1.977 64.268 62.300 -0.015 0.000 1.027 360 V CB -0.490 31.323 31.823 -0.016 0.000 0.646 360 V HN 0.526 nan 8.190 nan 0.000 0.447 361 L N -0.590 120.625 121.223 -0.014 0.000 2.046 361 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 361 L C 1.412 178.275 176.870 -0.011 0.000 1.077 361 L CA 0.768 55.600 54.840 -0.013 0.000 0.747 361 L CB -0.535 41.516 42.059 -0.013 0.000 0.896 361 L HN 0.196 nan 8.230 nan 0.000 0.432 362 V N 0.000 119.907 119.914 -0.011 0.000 2.409 362 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 362 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 362 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556