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 1ydw_1_B DATA FIRST_RESID 6 DATA SEQUENCE QIRIGVXGCA DIARKVSRAI HLAPNATISG VASRSLEKAK AFATANNYPE DATA SEQUENCE STKIHGSYES LLEDPEIDAL YVPLPTSLHV EWAIKAAEKG KHILLEKPVA DATA SEQUENCE XNVTEFDKIV DACEANGVQI XDGTXWVHNP RTALLKEFLS DSERFGQLKT DATA SEQUENCE VQSCFSFAGD EDFLKNDIRV KPGLDGLGAL GDAGWYAIRA TLLANNFELP DATA SEQUENCE KTVTAFPGAV LNEAGVILSC GASLSWEDGR TATIYCSFLA NLTXEITAIG DATA SEQUENCE TKGTLRVHDF IIPYKETEAS FTTSTKAWFN DLVTAWVSPP SEHTVKTELP DATA SEQUENCE QEACXVREFA XXXXXIKNNG AKPDGYWPSI SRKTQLVVDA VKESVDKNYQ DATA SEQUENCE QISLS 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.940 176.000 -0.099 0.000 1.003 6 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 6 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 7 I N 4.275 124.775 120.570 -0.116 0.000 2.587 7 I HA 0.062 4.231 4.170 -0.002 0.000 0.284 7 I C 0.290 176.340 176.117 -0.111 0.000 1.134 7 I CA 0.559 61.785 61.300 -0.123 0.000 1.410 7 I CB 0.024 37.925 38.000 -0.165 0.000 1.392 7 I HN -0.010 nan 8.210 nan 0.000 0.545 8 R N 7.041 127.493 120.500 -0.080 0.000 2.255 8 R HA 0.650 4.989 4.340 -0.002 0.000 0.326 8 R C -0.705 175.575 176.300 -0.033 0.000 0.986 8 R CA -0.635 55.426 56.100 -0.065 0.000 0.847 8 R CB 1.374 31.647 30.300 -0.045 0.000 1.111 8 R HN 0.469 nan 8.270 nan 0.000 0.452 9 I N 1.172 121.720 120.570 -0.037 0.000 2.474 9 I HA 0.396 4.565 4.170 -0.002 0.000 0.294 9 I C 0.624 176.742 176.117 0.002 0.000 1.005 9 I CA -0.559 60.748 61.300 0.010 0.000 1.113 9 I CB 2.242 40.266 38.000 0.039 0.000 1.289 9 I HN 0.627 nan 8.210 nan 0.000 0.436 10 G N 4.417 113.231 108.800 0.023 0.000 2.417 10 G HA2 0.676 4.635 3.960 -0.002 0.000 0.334 10 G HA3 0.676 4.635 3.960 -0.002 0.000 0.334 10 G C -0.653 174.268 174.900 0.035 0.000 1.150 10 G CA -0.385 44.724 45.100 0.015 0.000 0.923 10 G HN 0.351 nan 8.290 nan 0.000 0.485 14 C N 2.950 122.025 119.300 -0.376 0.000 2.687 14 C HA 0.644 5.103 4.460 -0.002 0.000 0.465 14 C C 1.558 176.326 174.990 -0.370 0.000 1.304 14 C CA 0.059 58.638 59.018 -0.732 0.000 1.620 14 C CB -1.998 25.340 27.740 -0.670 0.000 2.212 14 C HN 0.933 nan 8.230 nan 0.000 0.616 15 A N 0.608 123.297 122.820 -0.219 0.000 2.287 15 A HA 0.293 4.611 4.320 -0.002 0.000 0.273 15 A C 1.245 178.898 177.584 0.115 0.000 1.091 15 A CA -0.018 52.001 52.037 -0.030 0.000 0.817 15 A CB 0.280 19.257 19.000 -0.039 0.000 1.069 15 A HN 0.576 nan 8.150 nan 0.000 0.492 16 D N -0.124 120.355 120.400 0.131 0.000 2.149 16 D HA -0.186 4.453 4.640 -0.002 0.000 0.198 16 D C 1.314 177.719 176.300 0.176 0.000 0.990 16 D CA 1.638 55.736 54.000 0.164 0.000 0.839 16 D CB -0.095 40.769 40.800 0.107 0.000 0.948 16 D HN 0.411 nan 8.370 nan 0.000 0.460 17 I N 0.083 120.747 120.570 0.157 0.000 2.916 17 I HA -0.007 4.162 4.170 -0.002 0.000 0.267 17 I C 1.841 178.111 176.117 0.256 0.000 1.263 17 I CA 0.834 62.242 61.300 0.180 0.000 1.471 17 I CB -0.491 37.613 38.000 0.173 0.000 1.089 17 I HN 0.091 nan 8.210 nan 0.000 0.468 18 A N 0.506 123.514 122.820 0.314 0.000 2.015 18 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 18 A C 2.394 180.235 177.584 0.429 0.000 1.163 18 A CA 1.332 53.633 52.037 0.440 0.000 0.646 18 A CB -0.531 18.690 19.000 0.369 0.000 0.806 18 A HN 0.471 nan 8.150 nan 0.000 0.448 19 R N -0.308 120.394 120.500 0.337 0.000 2.073 19 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 19 R C 2.342 178.713 176.300 0.119 0.000 1.134 19 R CA 1.653 57.848 56.100 0.159 0.000 0.952 19 R CB -0.315 30.005 30.300 0.033 0.000 0.850 19 R HN 0.574 nan 8.270 nan 0.000 0.433 20 K N 0.870 121.330 120.400 0.100 0.000 2.057 20 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 20 K C 1.903 178.518 176.600 0.025 0.000 1.050 20 K CA 1.198 57.515 56.287 0.051 0.000 0.935 20 K CB 0.162 32.687 32.500 0.041 0.000 0.715 20 K HN 0.003 nan 8.250 nan 0.000 0.439 21 V N 0.965 120.891 119.914 0.020 0.000 2.548 21 V HA -0.172 3.947 4.120 -0.002 0.000 0.249 21 V C 2.093 178.161 176.094 -0.043 0.000 1.055 21 V CA 1.711 63.936 62.300 -0.125 0.000 1.065 21 V CB -0.127 31.416 31.823 -0.467 0.000 0.681 21 V HN 0.326 nan 8.190 nan 0.000 0.462 22 S N 0.290 116.062 115.700 0.119 0.000 2.372 22 S HA -0.334 4.135 4.470 -0.002 0.000 0.227 22 S C 2.089 176.744 174.600 0.093 0.000 1.044 22 S CA 2.228 60.537 58.200 0.182 0.000 1.050 22 S CB -0.486 62.972 63.200 0.430 0.000 0.901 22 S HN 0.611 nan 8.310 nan 0.000 0.447 23 R N 1.270 121.813 120.500 0.071 0.000 2.152 23 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 23 R C 2.252 178.560 176.300 0.014 0.000 1.117 23 R CA 1.163 57.287 56.100 0.040 0.000 0.981 23 R CB -0.382 29.933 30.300 0.025 0.000 0.870 23 R HN 0.410 nan 8.270 nan 0.000 0.451 24 A N 0.910 123.721 122.820 -0.014 0.000 1.897 24 A HA -0.069 4.250 4.320 -0.002 0.000 0.215 24 A C 2.071 179.638 177.584 -0.029 0.000 1.181 24 A CA 1.004 53.017 52.037 -0.040 0.000 0.620 24 A CB -0.362 18.580 19.000 -0.098 0.000 0.821 24 A HN 0.315 nan 8.150 nan 0.000 0.443 25 I N -1.346 119.202 120.570 -0.037 0.000 2.118 25 I HA -0.257 3.912 4.170 -0.002 0.000 0.241 25 I C 2.193 178.352 176.117 0.071 0.000 1.070 25 I CA 1.700 62.984 61.300 -0.025 0.000 1.327 25 I CB -0.160 37.805 38.000 -0.058 0.000 1.034 25 I HN 0.423 nan 8.210 nan 0.000 0.405 26 H N -0.166 118.872 119.070 -0.053 0.000 2.542 26 H HA 0.282 4.837 4.556 -0.002 0.000 0.283 26 H C 1.539 176.849 175.328 -0.031 0.000 1.059 26 H CA 0.105 56.126 56.048 -0.044 0.000 1.162 26 H CB 0.168 29.900 29.762 -0.050 0.000 1.539 26 H HN 0.212 nan 8.280 nan 0.000 0.543 27 L N -0.559 120.679 121.223 0.025 0.000 2.456 27 L HA -0.009 4.330 4.340 -0.002 0.000 0.224 27 L C 1.864 178.756 176.870 0.036 0.000 1.148 27 L CA 0.612 55.441 54.840 -0.018 0.000 0.825 27 L CB -0.469 41.580 42.059 -0.017 0.000 0.937 27 L HN 0.404 nan 8.230 nan 0.000 0.450 28 A N 1.019 123.905 122.820 0.110 0.000 5.324 28 A HA -0.286 4.032 4.320 -0.002 0.000 0.337 28 A C -1.347 176.277 177.584 0.067 0.000 1.730 28 A CA 1.743 53.872 52.037 0.152 0.000 0.711 28 A CB -2.534 16.748 19.000 0.471 0.000 1.434 28 A HN 0.347 nan 8.150 nan 0.000 0.400 29 P HA 0.216 nan 4.420 nan 0.000 0.266 29 P C -0.354 176.989 177.300 0.073 0.000 1.561 29 P CA 0.617 63.798 63.100 0.135 0.000 1.089 29 P CB -0.582 31.159 31.700 0.069 0.000 1.534 30 N N 0.044 118.750 118.700 0.010 0.000 2.416 30 N HA 0.472 5.210 4.740 -0.002 0.000 0.267 30 N C -0.370 175.087 175.510 -0.088 0.000 1.294 30 N CA -0.849 52.177 53.050 -0.040 0.000 0.891 30 N CB 0.480 38.938 38.487 -0.049 0.000 1.238 30 N HN -0.007 nan 8.380 nan 0.000 0.508 31 A N -1.196 121.550 122.820 -0.124 0.000 2.605 31 A HA 0.784 5.103 4.320 -0.002 0.000 0.294 31 A C -1.205 176.187 177.584 -0.320 0.000 1.062 31 A CA -0.526 51.413 52.037 -0.163 0.000 0.682 31 A CB 1.504 20.449 19.000 -0.092 0.000 1.278 31 A HN 0.122 nan 8.150 nan 0.000 0.410 32 T N 0.107 114.482 114.554 -0.297 0.000 2.840 32 T HA 0.565 4.914 4.350 -0.002 0.000 0.317 32 T C -1.598 172.965 174.700 -0.229 0.000 1.401 32 T CA -0.361 61.496 62.100 -0.405 0.000 1.028 32 T CB 0.595 69.171 68.868 -0.486 0.000 1.317 32 T HN 0.719 nan 8.240 nan 0.000 0.495 33 I N 3.045 123.475 120.570 -0.232 0.000 2.352 33 I HA 0.355 4.524 4.170 -0.002 0.000 0.290 33 I C 0.960 176.959 176.117 -0.197 0.000 1.036 33 I CA 0.296 61.436 61.300 -0.266 0.000 1.336 33 I CB 1.659 39.321 38.000 -0.564 0.000 1.407 33 I HN 0.564 nan 8.210 nan 0.000 0.497 34 S N 3.267 118.895 115.700 -0.120 0.000 2.733 34 S HA 0.556 5.025 4.470 -0.002 0.000 0.247 34 S C 0.390 175.000 174.600 0.017 0.000 1.043 34 S CA -0.138 58.034 58.200 -0.047 0.000 1.066 34 S CB 0.904 64.084 63.200 -0.033 0.000 1.045 34 S HN 0.905 nan 8.310 nan 0.000 0.586 35 G N 0.637 109.451 108.800 0.024 0.000 2.556 35 G HA2 0.507 4.466 3.960 -0.002 0.000 0.294 35 G HA3 0.507 4.466 3.960 -0.002 0.000 0.294 35 G C -2.209 172.777 174.900 0.144 0.000 1.516 35 G CA -0.394 44.779 45.100 0.122 0.000 0.824 35 G HN 0.305 nan 8.290 nan 0.000 0.535 36 V N -0.269 119.778 119.914 0.221 0.000 3.012 36 V HA 0.952 5.071 4.120 -0.002 0.000 0.307 36 V C -0.945 175.245 176.094 0.160 0.000 1.166 36 V CA 0.128 62.550 62.300 0.203 0.000 0.974 36 V CB 1.930 33.968 31.823 0.359 0.000 1.040 36 V HN 2.383 nan 8.190 nan 0.000 0.428 37 A N 3.567 126.425 122.820 0.063 0.000 2.449 37 A HA 0.947 5.266 4.320 -0.002 0.000 0.302 37 A C -0.645 176.973 177.584 0.056 0.000 1.048 37 A CA 0.091 52.181 52.037 0.087 0.000 0.708 37 A CB 2.129 21.165 19.000 0.061 0.000 1.274 37 A HN 1.514 nan 8.150 nan 0.000 0.410 38 S N 0.181 115.919 115.700 0.063 0.000 2.740 38 S HA 0.544 5.013 4.470 -0.002 0.000 0.300 38 S C 0.666 175.223 174.600 -0.072 0.000 1.147 38 S CA -0.547 57.676 58.200 0.038 0.000 0.871 38 S CB 1.394 64.578 63.200 -0.027 0.000 1.173 38 S HN 0.643 nan 8.310 nan 0.000 0.510 39 R N 0.462 120.847 120.500 -0.192 0.000 2.276 39 R HA 0.183 4.522 4.340 -0.002 0.000 0.203 39 R C 0.018 176.208 176.300 -0.183 0.000 1.017 39 R CA 0.482 56.367 56.100 -0.357 0.000 1.010 39 R CB 0.182 30.270 30.300 -0.353 0.000 0.900 39 R HN 0.398 nan 8.270 nan 0.000 0.469 40 S N -0.255 115.383 115.700 -0.103 0.000 2.672 40 S HA 0.149 4.618 4.470 -0.002 0.000 0.291 40 S C 0.415 174.997 174.600 -0.030 0.000 1.145 40 S CA -0.765 57.399 58.200 -0.060 0.000 1.013 40 S CB 1.400 64.573 63.200 -0.045 0.000 1.017 40 S HN 0.114 nan 8.310 nan 0.000 0.487 41 L N 4.436 125.646 121.223 -0.022 0.000 2.079 41 L HA 0.022 4.361 4.340 -0.002 0.000 0.210 41 L C 2.388 179.261 176.870 0.004 0.000 1.081 41 L CA 2.011 56.848 54.840 -0.004 0.000 0.752 41 L CB -0.537 41.517 42.059 -0.009 0.000 0.896 41 L HN 0.780 nan 8.230 nan 0.000 0.433 42 E N 0.057 120.256 120.200 -0.002 0.000 2.049 42 E HA -0.305 4.044 4.350 -0.002 0.000 0.198 42 E C 2.280 178.890 176.600 0.017 0.000 1.007 42 E CA 1.617 58.019 56.400 0.004 0.000 0.809 42 E CB -0.175 29.524 29.700 -0.002 0.000 0.749 42 E HN 0.503 nan 8.360 nan 0.000 0.450 43 K N -0.244 120.166 120.400 0.016 0.000 2.057 43 K HA -0.046 4.272 4.320 -0.002 0.000 0.206 43 K C 2.052 178.691 176.600 0.065 0.000 1.050 43 K CA 0.982 57.291 56.287 0.037 0.000 0.935 43 K CB -0.061 32.449 32.500 0.018 0.000 0.715 43 K HN 0.072 nan 8.250 nan 0.000 0.439 44 A N 1.554 124.399 122.820 0.042 0.000 1.902 44 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 44 A C 1.982 179.622 177.584 0.093 0.000 1.181 44 A CA 1.803 53.880 52.037 0.068 0.000 0.623 44 A CB -0.441 18.594 19.000 0.058 0.000 0.818 44 A HN 0.307 nan 8.150 nan 0.000 0.443 45 K N -0.247 120.188 120.400 0.059 0.000 2.001 45 K HA -0.179 4.140 4.320 -0.002 0.000 0.214 45 K C 2.188 178.809 176.600 0.035 0.000 1.050 45 K CA 1.627 57.940 56.287 0.043 0.000 0.934 45 K CB -0.431 32.083 32.500 0.024 0.000 0.718 45 K HN 0.357 nan 8.250 nan 0.000 0.443 46 A N 0.671 123.515 122.820 0.039 0.000 1.873 46 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 46 A C 2.100 179.686 177.584 0.004 0.000 1.193 46 A CA 1.779 53.828 52.037 0.021 0.000 0.629 46 A CB -1.078 17.942 19.000 0.033 0.000 0.826 46 A HN 0.519 nan 8.150 nan 0.000 0.447 47 F N 0.673 120.561 119.950 -0.103 0.000 2.043 47 F HA -0.193 4.333 4.527 -0.002 0.000 0.297 47 F C 2.694 178.296 175.800 -0.329 0.000 1.121 47 F CA 1.742 59.636 58.000 -0.177 0.000 1.199 47 F CB -0.519 38.394 39.000 -0.145 0.000 0.968 47 F HN 0.276 nan 8.300 nan 0.000 0.478 48 A N -0.479 122.279 122.820 -0.103 0.000 1.903 48 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 48 A C 2.153 179.601 177.584 -0.227 0.000 1.191 48 A CA 2.795 54.659 52.037 -0.289 0.000 0.638 48 A CB -1.514 17.517 19.000 0.052 0.000 0.823 48 A HN 0.514 nan 8.150 nan 0.000 0.451 49 T N -0.025 114.456 114.554 -0.121 0.000 2.770 49 T HA 0.125 4.474 4.350 -0.002 0.000 0.263 49 T C 2.223 176.841 174.700 -0.138 0.000 1.039 49 T CA 1.409 63.458 62.100 -0.085 0.000 1.142 49 T CB -0.715 68.126 68.868 -0.046 0.000 0.868 49 T HN 0.643 nan 8.240 nan 0.000 0.435 50 A N 2.778 125.481 122.820 -0.195 0.000 1.903 50 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 50 A C 2.060 179.481 177.584 -0.271 0.000 1.191 50 A CA 1.687 53.585 52.037 -0.231 0.000 0.638 50 A CB -0.667 18.161 19.000 -0.288 0.000 0.823 50 A HN 0.536 nan 8.150 nan 0.000 0.451 51 N N -0.555 117.899 118.700 -0.410 0.000 2.251 51 N HA -0.007 4.732 4.740 -0.002 0.000 0.217 51 N C -0.029 175.428 175.510 -0.087 0.000 1.124 51 N CA 0.497 53.345 53.050 -0.336 0.000 0.843 51 N CB 0.106 38.226 38.487 -0.611 0.000 1.024 51 N HN 0.550 nan 8.380 nan 0.000 0.501 52 N N 0.910 119.575 118.700 -0.058 0.000 2.738 52 N HA -0.235 4.504 4.740 -0.002 0.000 0.249 52 N C -1.283 174.357 175.510 0.218 0.000 1.047 52 N CA 0.355 53.439 53.050 0.057 0.000 0.707 52 N CB -1.629 36.881 38.487 0.037 0.000 0.937 52 N HN 0.155 nan 8.380 nan 0.000 0.545 53 Y N 0.198 120.508 120.300 0.016 0.000 2.411 53 Y HA 0.308 4.857 4.550 -0.002 0.000 0.333 53 Y C -1.276 174.649 175.900 0.041 0.000 1.186 53 Y CA -2.180 55.948 58.100 0.046 0.000 1.381 53 Y CB -0.130 38.375 38.460 0.074 0.000 1.273 53 Y HN 0.210 nan 8.280 nan 0.000 0.546 54 P HA -0.002 nan 4.420 nan 0.000 0.270 54 P C 0.143 177.499 177.300 0.094 0.000 1.227 54 P CA -0.040 63.117 63.100 0.094 0.000 0.788 54 P CB 0.847 32.578 31.700 0.052 0.000 0.926 55 E N 0.300 120.540 120.200 0.066 0.000 2.085 55 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 55 E C 1.648 178.279 176.600 0.051 0.000 0.994 55 E CA 1.906 58.339 56.400 0.055 0.000 0.801 55 E CB -1.331 28.392 29.700 0.038 0.000 0.743 55 E HN 0.460 nan 8.360 nan 0.000 0.453 56 S N -0.044 115.680 115.700 0.040 0.000 2.595 56 S HA -0.044 4.425 4.470 -0.002 0.000 0.235 56 S C 0.594 175.218 174.600 0.039 0.000 0.974 56 S CA 0.273 58.492 58.200 0.032 0.000 0.942 56 S CB -0.841 62.370 63.200 0.019 0.000 0.766 56 S HN 0.130 nan 8.310 nan 0.000 0.536 57 T N 3.991 118.581 114.554 0.060 0.000 2.761 57 T HA 0.111 4.460 4.350 -0.002 0.000 0.287 57 T C 0.120 174.879 174.700 0.099 0.000 0.931 57 T CA 0.013 62.162 62.100 0.082 0.000 1.164 57 T CB 0.227 69.178 68.868 0.139 0.000 0.876 57 T HN 0.330 nan 8.240 nan 0.000 0.534 58 K N 3.622 124.082 120.400 0.099 0.000 2.416 58 K HA 0.199 4.518 4.320 -0.002 0.000 0.283 58 K C -0.167 176.507 176.600 0.124 0.000 1.037 58 K CA 0.103 56.439 56.287 0.081 0.000 0.995 58 K CB 0.515 33.104 32.500 0.148 0.000 0.938 58 K HN 0.558 nan 8.250 nan 0.000 0.475 59 I N 4.739 125.299 120.570 -0.016 0.000 2.405 59 I HA 0.116 4.285 4.170 -0.002 0.000 0.280 59 I C 0.120 176.202 176.117 -0.060 0.000 1.027 59 I CA -0.446 60.883 61.300 0.048 0.000 1.161 59 I CB 0.576 38.611 38.000 0.059 0.000 1.300 59 I HN 0.430 nan 8.210 nan 0.000 0.463 60 H N 4.347 123.444 119.070 0.045 0.000 2.467 60 H HA 0.259 4.814 4.556 -0.002 0.000 0.331 60 H C 0.823 176.157 175.328 0.010 0.000 1.120 60 H CA -0.342 55.722 56.048 0.027 0.000 1.270 60 H CB 2.073 31.854 29.762 0.031 0.000 1.466 60 H HN 0.742 nan 8.280 nan 0.000 0.504 61 G N 1.526 110.378 108.800 0.087 0.000 3.284 61 G HA2 0.067 4.026 3.960 -0.002 0.000 0.236 61 G HA3 0.067 4.026 3.960 -0.002 0.000 0.236 61 G C 0.160 175.050 174.900 -0.018 0.000 1.158 61 G CA 0.159 45.270 45.100 0.020 0.000 0.774 61 G HN 0.554 nan 8.290 nan 0.000 0.545 62 S N -1.891 113.824 115.700 0.025 0.000 2.565 62 S HA 0.445 4.914 4.470 -0.002 0.000 0.269 62 S C 0.350 174.960 174.600 0.016 0.000 1.153 62 S CA -0.696 57.458 58.200 -0.077 0.000 0.835 62 S CB 0.902 64.066 63.200 -0.060 0.000 1.122 62 S HN -0.068 nan 8.310 nan 0.000 0.462 63 Y N 0.917 121.068 120.300 -0.250 0.000 2.145 63 Y HA 0.042 4.591 4.550 -0.002 0.000 0.286 63 Y C 2.624 178.431 175.900 -0.155 0.000 1.145 63 Y CA 1.693 59.565 58.100 -0.380 0.000 1.148 63 Y CB -1.152 36.712 38.460 -0.994 0.000 0.981 63 Y HN 0.876 nan 8.280 nan 0.000 0.507 64 E N 0.084 120.370 120.200 0.143 0.000 2.038 64 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 64 E C 2.641 179.310 176.600 0.114 0.000 1.000 64 E CA 1.715 58.242 56.400 0.212 0.000 0.803 64 E CB -0.477 29.351 29.700 0.212 0.000 0.750 64 E HN 0.200 nan 8.360 nan 0.000 0.448 65 S N -0.742 115.019 115.700 0.103 0.000 2.372 65 S HA -0.204 4.265 4.470 -0.002 0.000 0.227 65 S C 1.923 176.506 174.600 -0.028 0.000 1.044 65 S CA 1.482 59.771 58.200 0.148 0.000 1.050 65 S CB -0.481 62.881 63.200 0.271 0.000 0.901 65 S HN 0.332 nan 8.310 nan 0.000 0.447 66 L N 1.342 122.410 121.223 -0.258 0.000 2.141 66 L HA 0.112 4.451 4.340 -0.002 0.000 0.209 66 L C 2.105 178.812 176.870 -0.271 0.000 1.094 66 L CA 1.517 55.983 54.840 -0.622 0.000 0.763 66 L CB -0.511 41.288 42.059 -0.433 0.000 0.908 66 L HN 0.394 nan 8.230 nan 0.000 0.437 67 L N -0.829 120.340 121.223 -0.090 0.000 2.083 67 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 67 L C 2.337 179.202 176.870 -0.008 0.000 1.083 67 L CA 1.384 56.215 54.840 -0.014 0.000 0.752 67 L CB -0.543 41.559 42.059 0.073 0.000 0.899 67 L HN 0.313 nan 8.230 nan 0.000 0.433 68 E N -0.507 119.697 120.200 0.006 0.000 2.409 68 E HA -0.152 4.197 4.350 -0.002 0.000 0.198 68 E C 0.482 177.104 176.600 0.036 0.000 1.024 68 E CA 0.113 56.533 56.400 0.032 0.000 0.861 68 E CB 0.064 29.800 29.700 0.060 0.000 0.788 68 E HN 0.249 nan 8.360 nan 0.000 0.521 69 D N 0.673 121.082 120.400 0.015 0.000 2.336 69 D HA -0.002 4.637 4.640 -0.002 0.000 0.249 69 D C -1.740 174.580 176.300 0.034 0.000 1.213 69 D CA -2.077 51.958 54.000 0.059 0.000 0.870 69 D CB 1.210 42.057 40.800 0.079 0.000 1.076 69 D HN -0.040 nan 8.370 nan 0.000 0.483 70 P HA -0.018 nan 4.420 nan 0.000 0.245 70 P C 0.386 177.700 177.300 0.024 0.000 1.212 70 P CA 0.425 63.540 63.100 0.026 0.000 0.774 70 P CB 0.048 31.762 31.700 0.024 0.000 0.999 71 E N 0.169 120.389 120.200 0.033 0.000 2.499 71 E HA 0.150 4.499 4.350 -0.002 0.000 0.207 71 E C -0.299 176.313 176.600 0.020 0.000 1.034 71 E CA -0.406 56.008 56.400 0.025 0.000 1.098 71 E CB 0.075 29.790 29.700 0.025 0.000 1.148 71 E HN 0.087 nan 8.360 nan 0.000 0.447 72 I N 2.487 123.068 120.570 0.018 0.000 2.411 72 I HA 0.131 4.300 4.170 -0.002 0.000 0.284 72 I C 0.599 176.732 176.117 0.025 0.000 1.012 72 I CA -0.649 60.658 61.300 0.013 0.000 1.119 72 I CB 1.497 39.498 38.000 0.001 0.000 1.261 72 I HN 0.044 nan 8.210 nan 0.000 0.448 73 D N 4.879 125.295 120.400 0.026 0.000 2.144 73 D HA 0.016 4.655 4.640 -0.002 0.000 0.200 73 D C 0.767 177.151 176.300 0.141 0.000 0.978 73 D CA 1.087 55.126 54.000 0.065 0.000 0.833 73 D CB 0.774 41.576 40.800 0.003 0.000 0.961 73 D HN 0.603 nan 8.370 nan 0.000 0.470 74 A N -0.074 122.812 122.820 0.109 0.000 2.589 74 A HA 0.581 4.900 4.320 -0.002 0.000 0.296 74 A C -1.334 176.344 177.584 0.156 0.000 1.062 74 A CA -0.647 51.503 52.037 0.188 0.000 0.686 74 A CB 1.117 20.259 19.000 0.237 0.000 1.282 74 A HN 0.038 nan 8.150 nan 0.000 0.404 75 L N 1.510 122.823 121.223 0.150 0.000 2.334 75 L HA 0.512 4.851 4.340 -0.002 0.000 0.275 75 L C -0.739 176.190 176.870 0.098 0.000 1.036 75 L CA -0.814 54.072 54.840 0.077 0.000 0.807 75 L CB 1.550 43.606 42.059 -0.005 0.000 1.231 75 L HN 0.787 nan 8.230 nan 0.000 0.438 76 Y N 2.523 122.781 120.300 -0.070 0.000 2.328 76 Y HA 0.526 5.075 4.550 -0.002 0.000 0.337 76 Y C -0.650 175.157 175.900 -0.154 0.000 1.008 76 Y CA -1.088 56.935 58.100 -0.129 0.000 1.129 76 Y CB 1.395 39.792 38.460 -0.105 0.000 1.185 76 Y HN 0.185 nan 8.280 nan 0.000 0.476 77 V N 9.404 128.893 119.914 -0.710 0.000 2.266 77 V HA 0.284 4.402 4.120 -0.002 0.000 0.266 77 V C -2.204 173.427 176.094 -0.773 0.000 1.036 77 V CA -1.348 60.550 62.300 -0.671 0.000 0.828 77 V CB 0.867 32.413 31.823 -0.463 0.000 1.081 77 V HN 0.739 nan 8.190 nan 0.000 0.449 78 P HA 0.218 nan 4.420 nan 0.000 0.226 78 P C -0.022 177.134 177.300 -0.238 0.000 1.758 78 P CA 0.006 62.811 63.100 -0.492 0.000 0.896 78 P CB 0.346 31.800 31.700 -0.410 0.000 1.784 79 L N 0.922 122.034 121.223 -0.186 0.000 2.421 79 L HA 0.401 4.740 4.340 -0.002 0.000 0.263 79 L C -1.867 175.085 176.870 0.136 0.000 1.122 79 L CA -2.625 52.179 54.840 -0.060 0.000 0.804 79 L CB 0.040 42.030 42.059 -0.115 0.000 1.150 79 L HN -0.124 nan 8.230 nan 0.000 0.457 80 P HA -0.031 nan 4.420 nan 0.000 0.265 80 P C 0.521 177.771 177.300 -0.084 0.000 1.187 80 P CA 0.172 63.278 63.100 0.011 0.000 0.766 80 P CB 0.398 32.105 31.700 0.013 0.000 0.820 81 T N 0.881 115.252 114.554 -0.306 0.000 2.653 81 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 81 T C 1.667 176.133 174.700 -0.390 0.000 1.035 81 T CA 2.366 64.075 62.100 -0.652 0.000 1.154 81 T CB -0.913 67.757 68.868 -0.331 0.000 0.862 81 T HN 0.628 nan 8.240 nan 0.000 0.441 82 S N 0.797 116.419 115.700 -0.131 0.000 2.603 82 S HA 0.073 4.542 4.470 -0.002 0.000 0.229 82 S C 1.565 176.212 174.600 0.078 0.000 0.972 82 S CA 0.305 58.493 58.200 -0.020 0.000 0.935 82 S CB -0.424 62.778 63.200 0.003 0.000 0.769 82 S HN 0.239 nan 8.310 nan 0.000 0.536 83 L N 0.860 122.176 121.223 0.155 0.000 2.592 83 L HA 0.310 4.649 4.340 -0.002 0.000 0.227 83 L C 2.116 179.215 176.870 0.381 0.000 1.127 83 L CA 0.706 55.734 54.840 0.314 0.000 0.884 83 L CB -0.645 41.624 42.059 0.350 0.000 1.065 83 L HN 0.449 nan 8.230 nan 0.000 0.457 84 H N -2.155 116.973 119.070 0.098 0.000 2.389 84 H HA -0.111 4.444 4.556 -0.002 0.000 0.299 84 H C 2.239 177.612 175.328 0.075 0.000 1.081 84 H CA 1.251 57.350 56.048 0.085 0.000 1.345 84 H CB 0.389 30.189 29.762 0.063 0.000 1.393 84 H HN 0.184 nan 8.280 nan 0.000 0.520 85 V N 1.227 121.248 119.914 0.178 0.000 2.307 85 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 85 V C 2.386 178.472 176.094 -0.014 0.000 1.045 85 V CA 2.206 64.552 62.300 0.078 0.000 1.024 85 V CB -0.206 31.652 31.823 0.059 0.000 0.651 85 V HN 0.478 nan 8.190 nan 0.000 0.449 86 E N -1.155 119.000 120.200 -0.075 0.000 2.023 86 E HA -0.297 4.052 4.350 -0.002 0.000 0.196 86 E C 1.936 178.327 176.600 -0.349 0.000 1.003 86 E CA 2.360 58.583 56.400 -0.294 0.000 0.809 86 E CB -0.504 28.907 29.700 -0.481 0.000 0.755 86 E HN 0.760 nan 8.360 nan 0.000 0.449 87 W N -0.021 121.282 121.300 0.004 0.000 2.770 87 W HA 0.248 4.907 4.660 -0.002 0.000 0.256 87 W C 2.299 178.770 176.519 -0.078 0.000 1.291 87 W CA 0.365 57.686 57.345 -0.039 0.000 1.396 87 W CB 0.158 29.571 29.460 -0.079 0.000 1.114 87 W HN 0.219 nan 8.180 nan 0.000 0.637 88 A N -0.021 122.852 122.820 0.088 0.000 2.016 88 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 88 A C 1.802 179.386 177.584 0.001 0.000 1.162 88 A CA 0.912 52.962 52.037 0.021 0.000 0.662 88 A CB -0.507 18.495 19.000 0.004 0.000 0.812 88 A HN 0.273 nan 8.150 nan 0.000 0.450 89 I N -0.498 120.057 120.570 -0.025 0.000 2.277 89 I HA -0.204 3.964 4.170 -0.002 0.000 0.243 89 I C 2.319 178.404 176.117 -0.053 0.000 1.094 89 I CA 1.180 62.448 61.300 -0.054 0.000 1.393 89 I CB -0.225 37.728 38.000 -0.078 0.000 1.078 89 I HN 0.254 nan 8.210 nan 0.000 0.417 90 K N 0.982 121.340 120.400 -0.071 0.000 2.074 90 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 90 K C 2.159 178.770 176.600 0.019 0.000 1.048 90 K CA 1.717 57.977 56.287 -0.046 0.000 0.926 90 K CB -0.292 32.153 32.500 -0.093 0.000 0.713 90 K HN 0.333 nan 8.250 nan 0.000 0.444 91 A N 1.416 124.265 122.820 0.047 0.000 1.897 91 A HA -0.013 4.305 4.320 -0.002 0.000 0.215 91 A C 2.400 179.981 177.584 -0.005 0.000 1.181 91 A CA 1.479 53.537 52.037 0.035 0.000 0.620 91 A CB -0.635 18.389 19.000 0.038 0.000 0.821 91 A HN 0.308 nan 8.150 nan 0.000 0.443 92 A N -0.030 122.779 122.820 -0.018 0.000 1.917 92 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 92 A C 1.800 179.354 177.584 -0.051 0.000 1.182 92 A CA 1.765 53.776 52.037 -0.043 0.000 0.633 92 A CB -0.480 18.493 19.000 -0.045 0.000 0.819 92 A HN 0.465 nan 8.150 nan 0.000 0.448 93 E N -0.111 120.066 120.200 -0.038 0.000 2.472 93 E HA -0.087 4.262 4.350 -0.002 0.000 0.200 93 E C 0.714 177.296 176.600 -0.030 0.000 1.046 93 E CA 0.626 57.004 56.400 -0.037 0.000 0.871 93 E CB -0.028 29.650 29.700 -0.037 0.000 0.806 93 E HN 0.522 nan 8.360 nan 0.000 0.533 94 K N -0.466 119.919 120.400 -0.025 0.000 2.399 94 K HA 0.169 4.488 4.320 -0.002 0.000 0.204 94 K C 0.956 177.532 176.600 -0.040 0.000 1.023 94 K CA 0.354 56.629 56.287 -0.021 0.000 1.127 94 K CB 0.968 33.467 32.500 -0.001 0.000 0.856 94 K HN 0.145 nan 8.250 nan 0.000 0.514 95 G N 2.318 111.074 108.800 -0.072 0.000 2.155 95 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.257 95 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.257 95 G C -0.142 174.660 174.900 -0.163 0.000 0.983 95 G CA 0.121 45.144 45.100 -0.128 0.000 0.676 95 G HN 0.115 nan 8.290 nan 0.000 0.528 96 K N 1.677 122.023 120.400 -0.090 0.000 2.379 96 K HA 0.224 4.543 4.320 -0.002 0.000 0.284 96 K C 0.826 177.388 176.600 -0.064 0.000 1.044 96 K CA -0.139 56.126 56.287 -0.036 0.000 0.974 96 K CB 0.183 32.690 32.500 0.011 0.000 0.962 96 K HN 0.584 nan 8.250 nan 0.000 0.474 97 H N 2.644 121.744 119.070 0.050 0.000 2.690 97 H HA 0.242 4.797 4.556 -0.002 0.000 0.365 97 H C 0.251 175.728 175.328 0.249 0.000 1.142 97 H CA 0.014 56.129 56.048 0.112 0.000 1.417 97 H CB 0.859 30.630 29.762 0.015 0.000 1.446 97 H HN 0.351 nan 8.280 nan 0.000 0.599 98 I N 2.696 123.516 120.570 0.416 0.000 2.436 98 I HA 0.138 4.307 4.170 -0.002 0.000 0.289 98 I C -0.267 175.862 176.117 0.021 0.000 1.010 98 I CA -0.345 61.088 61.300 0.221 0.000 1.098 98 I CB 2.185 40.238 38.000 0.088 0.000 1.266 98 I HN 0.249 nan 8.210 nan 0.000 0.434 99 L N 6.938 128.003 121.223 -0.264 0.000 2.287 99 L HA 0.421 4.760 4.340 -0.002 0.000 0.280 99 L C -1.034 175.750 176.870 -0.143 0.000 1.055 99 L CA -0.755 53.786 54.840 -0.497 0.000 0.863 99 L CB 0.988 42.627 42.059 -0.699 0.000 1.245 99 L HN 0.468 nan 8.230 nan 0.000 0.432 100 L N 4.063 125.219 121.223 -0.112 0.000 2.264 100 L HA 0.355 4.694 4.340 -0.002 0.000 0.289 100 L C 0.361 177.187 176.870 -0.074 0.000 1.044 100 L CA 0.002 54.767 54.840 -0.125 0.000 0.807 100 L CB 1.001 43.032 42.059 -0.046 0.000 1.192 100 L HN 0.394 nan 8.230 nan 0.000 0.425 101 E N 2.759 122.896 120.200 -0.105 0.000 2.415 101 E HA 0.035 4.384 4.350 -0.002 0.000 0.262 101 E C -0.379 176.172 176.600 -0.083 0.000 1.038 101 E CA -0.159 56.229 56.400 -0.020 0.000 0.921 101 E CB 0.679 30.375 29.700 -0.006 0.000 0.950 101 E HN 0.519 nan 8.360 nan 0.000 0.438 102 K N 2.902 123.145 120.400 -0.261 0.000 2.202 102 K HA 0.343 4.662 4.320 -0.002 0.000 0.264 102 K C -2.450 173.806 176.600 -0.574 0.000 1.010 102 K CA -1.455 54.372 56.287 -0.766 0.000 0.940 102 K CB -0.316 31.445 32.500 -1.233 0.000 0.983 102 K HN 0.082 nan 8.250 nan 0.000 0.475 103 P HA -0.058 nan 4.420 nan 0.000 0.271 103 P C 0.926 177.882 177.300 -0.572 0.000 1.218 103 P CA -0.526 61.915 63.100 -1.099 0.000 0.780 103 P CB 0.879 32.339 31.700 -0.401 0.000 0.901 104 V N -0.003 119.607 119.914 -0.506 0.000 2.407 104 V HA 0.076 4.195 4.120 -0.002 0.000 0.248 104 V C 0.837 177.018 176.094 0.145 0.000 1.055 104 V CA 1.816 64.073 62.300 -0.073 0.000 1.049 104 V CB -1.510 30.158 31.823 -0.258 0.000 0.662 104 V HN 0.793 nan 8.190 nan 0.000 0.455 108 V N -0.277 119.701 119.914 0.107 0.000 2.951 108 V HA -0.004 4.115 4.120 -0.002 0.000 0.255 108 V C 1.365 177.551 176.094 0.153 0.000 1.088 108 V CA 2.196 64.591 62.300 0.157 0.000 1.109 108 V CB -0.901 30.987 31.823 0.108 0.000 0.724 108 V HN 0.835 nan 8.190 nan 0.000 0.471 109 T N 0.177 114.788 114.554 0.095 0.000 2.701 109 T HA -0.169 4.180 4.350 -0.002 0.000 0.263 109 T C 1.662 176.402 174.700 0.066 0.000 1.040 109 T CA 1.850 63.988 62.100 0.063 0.000 1.147 109 T CB -0.239 68.652 68.868 0.037 0.000 0.865 109 T HN 0.605 nan 8.240 nan 0.000 0.426 110 E N 0.322 120.571 120.200 0.082 0.000 2.130 110 E HA -0.156 4.192 4.350 -0.002 0.000 0.196 110 E C 1.865 178.540 176.600 0.125 0.000 0.998 110 E CA 1.085 57.538 56.400 0.087 0.000 0.806 110 E CB -0.284 29.477 29.700 0.101 0.000 0.738 110 E HN 0.466 nan 8.360 nan 0.000 0.459 111 F N 1.959 121.936 119.950 0.046 0.000 2.456 111 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 111 F C 1.526 177.354 175.800 0.047 0.000 1.104 111 F CA 0.934 58.971 58.000 0.062 0.000 1.435 111 F CB 0.201 39.254 39.000 0.088 0.000 1.078 111 F HN -0.154 nan 8.300 nan 0.000 0.546 112 D N 0.437 120.817 120.400 -0.034 0.000 2.149 112 D HA -0.125 4.513 4.640 -0.002 0.000 0.201 112 D C 2.085 178.302 176.300 -0.139 0.000 0.972 112 D CA 1.012 54.948 54.000 -0.106 0.000 0.835 112 D CB -0.138 40.654 40.800 -0.013 0.000 0.966 112 D HN 0.334 nan 8.370 nan 0.000 0.476 113 K N 0.574 120.921 120.400 -0.088 0.000 2.002 113 K HA -0.081 4.238 4.320 -0.002 0.000 0.209 113 K C 2.335 178.858 176.600 -0.128 0.000 1.048 113 K CA 0.750 56.987 56.287 -0.083 0.000 0.930 113 K CB -0.163 32.309 32.500 -0.047 0.000 0.714 113 K HN 0.109 nan 8.250 nan 0.000 0.438 114 I N 0.925 121.400 120.570 -0.159 0.000 2.145 114 I HA -0.349 3.820 4.170 -0.002 0.000 0.244 114 I C 2.259 178.233 176.117 -0.238 0.000 1.075 114 I CA 1.376 62.568 61.300 -0.181 0.000 1.332 114 I CB -0.462 37.436 38.000 -0.170 0.000 1.033 114 I HN -0.014 nan 8.210 nan 0.000 0.410 115 V N 0.465 120.144 119.914 -0.391 0.000 2.427 115 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 115 V C 2.073 178.068 176.094 -0.164 0.000 1.051 115 V CA 1.857 63.962 62.300 -0.325 0.000 1.048 115 V CB -0.675 30.895 31.823 -0.422 0.000 0.666 115 V HN 0.385 nan 8.190 nan 0.000 0.456 116 D N 0.765 121.079 120.400 -0.144 0.000 2.104 116 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 116 D C 2.264 178.520 176.300 -0.073 0.000 0.994 116 D CA 1.814 55.761 54.000 -0.088 0.000 0.830 116 D CB -0.396 40.359 40.800 -0.075 0.000 0.959 116 D HN 0.427 nan 8.370 nan 0.000 0.452 117 A N 0.368 123.139 122.820 -0.081 0.000 1.908 117 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 117 A C 2.590 180.137 177.584 -0.060 0.000 1.181 117 A CA 1.509 53.507 52.037 -0.066 0.000 0.627 117 A CB -1.000 17.959 19.000 -0.068 0.000 0.818 117 A HN 0.366 nan 8.150 nan 0.000 0.445 118 C N -0.764 118.497 119.300 -0.065 0.000 2.429 118 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 118 C C 2.672 177.644 174.990 -0.031 0.000 1.262 118 C CA 1.152 60.144 59.018 -0.043 0.000 1.733 118 C CB -1.292 26.432 27.740 -0.026 0.000 2.010 118 C HN 0.682 nan 8.230 nan 0.000 0.483 119 E N 0.986 121.167 120.200 -0.032 0.000 2.031 119 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 119 E C 2.426 179.012 176.600 -0.023 0.000 0.994 119 E CA 1.320 57.709 56.400 -0.018 0.000 0.800 119 E CB -0.360 29.327 29.700 -0.022 0.000 0.752 119 E HN 0.624 nan 8.360 nan 0.000 0.447 120 A N 1.793 124.594 122.820 -0.032 0.000 1.971 120 A HA -0.246 4.073 4.320 -0.002 0.000 0.222 120 A C 1.758 179.322 177.584 -0.034 0.000 1.182 120 A CA 1.772 53.790 52.037 -0.032 0.000 0.649 120 A CB -0.466 18.512 19.000 -0.037 0.000 0.818 120 A HN 0.212 nan 8.150 nan 0.000 0.458 121 N N -1.526 117.147 118.700 -0.044 0.000 2.236 121 N HA 0.180 4.919 4.740 -0.002 0.000 0.196 121 N C 1.015 176.486 175.510 -0.065 0.000 1.114 121 N CA 0.774 53.790 53.050 -0.057 0.000 0.859 121 N CB 0.536 38.979 38.487 -0.074 0.000 0.982 121 N HN 0.647 nan 8.380 nan 0.000 0.493 122 G N 1.557 110.332 108.800 -0.041 0.000 2.168 122 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.257 122 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.257 122 G C 0.314 175.194 174.900 -0.034 0.000 0.997 122 G CA 0.772 45.860 45.100 -0.020 0.000 0.708 122 G HN 0.273 nan 8.290 nan 0.000 0.520 123 V N -2.438 117.419 119.914 -0.095 0.000 2.743 123 V HA 0.790 4.908 4.120 -0.002 0.000 0.301 123 V C 0.485 176.666 176.094 0.145 0.000 1.057 123 V CA -0.897 61.313 62.300 -0.150 0.000 1.006 123 V CB 1.773 33.375 31.823 -0.369 0.000 1.024 123 V HN 0.430 nan 8.190 nan 0.000 0.473 124 Q N 2.111 122.161 119.800 0.418 0.000 2.314 124 Q HA 0.538 4.877 4.340 -0.002 0.000 0.258 124 Q C -0.671 175.540 176.000 0.352 0.000 0.954 124 Q CA 0.191 56.183 55.803 0.315 0.000 0.890 124 Q CB 1.167 30.034 28.738 0.216 0.000 1.210 124 Q HN 0.891 nan 8.270 nan 0.000 0.410 128 G N -0.160 108.652 108.800 0.019 0.000 2.601 128 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.214 128 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.214 128 G C 0.599 175.571 174.900 0.121 0.000 1.132 128 G CA 1.111 46.242 45.100 0.052 0.000 0.761 128 G HN 0.603 nan 8.290 nan 0.000 0.550 132 V N -0.651 119.031 119.914 -0.386 0.000 3.306 132 V HA 0.101 4.220 4.120 -0.002 0.000 0.264 132 V C 1.730 177.635 176.094 -0.314 0.000 1.149 132 V CA 1.955 63.929 62.300 -0.544 0.000 1.143 132 V CB -1.134 30.284 31.823 -0.674 0.000 0.767 132 V HN 0.238 nan 8.190 nan 0.000 0.476 133 H N -0.045 119.044 119.070 0.032 0.000 2.551 133 H HA 0.270 4.824 4.556 -0.002 0.000 0.271 133 H C 0.726 176.094 175.328 0.067 0.000 0.984 133 H CA -0.074 56.009 56.048 0.058 0.000 1.164 133 H CB 0.184 29.958 29.762 0.021 0.000 1.437 133 H HN 0.430 nan 8.280 nan 0.000 0.550 134 N N 2.591 121.398 118.700 0.177 0.000 2.492 134 N HA -0.032 4.707 4.740 -0.002 0.000 0.262 134 N C -1.760 173.819 175.510 0.113 0.000 1.202 134 N CA -1.252 51.890 53.050 0.154 0.000 0.926 134 N CB 1.749 40.348 38.487 0.186 0.000 1.078 134 N HN -0.011 nan 8.380 nan 0.000 0.454 135 P HA -0.140 nan 4.420 nan 0.000 0.218 135 P C 1.240 178.569 177.300 0.048 0.000 1.148 135 P CA 1.095 64.236 63.100 0.068 0.000 0.822 135 P CB 0.164 31.904 31.700 0.067 0.000 0.784 136 R N -0.129 120.408 120.500 0.062 0.000 2.113 136 R HA -0.167 4.172 4.340 -0.002 0.000 0.244 136 R C 1.706 177.965 176.300 -0.069 0.000 1.142 136 R CA 2.561 58.665 56.100 0.006 0.000 0.953 136 R CB -1.328 29.013 30.300 0.067 0.000 0.860 136 R HN 0.083 nan 8.270 nan 0.000 0.438 137 T N 0.345 114.930 114.554 0.052 0.000 2.760 137 T HA -0.206 4.142 4.350 -0.002 0.000 0.269 137 T C 1.757 176.446 174.700 -0.018 0.000 1.047 137 T CA 1.449 63.594 62.100 0.076 0.000 1.139 137 T CB -0.319 68.637 68.868 0.147 0.000 0.855 137 T HN 0.543 nan 8.240 nan 0.000 0.471 138 A N 0.926 123.729 122.820 -0.029 0.000 1.930 138 A HA 0.158 4.477 4.320 -0.002 0.000 0.215 138 A C 2.302 179.836 177.584 -0.083 0.000 1.176 138 A CA 0.748 52.762 52.037 -0.039 0.000 0.632 138 A CB -0.589 18.404 19.000 -0.011 0.000 0.819 138 A HN 0.462 nan 8.150 nan 0.000 0.445 139 L N -0.368 120.771 121.223 -0.139 0.000 2.017 139 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 139 L C 2.571 179.200 176.870 -0.402 0.000 1.073 139 L CA 1.190 55.880 54.840 -0.250 0.000 0.745 139 L CB -0.761 41.115 42.059 -0.304 0.000 0.894 139 L HN 0.391 nan 8.230 nan 0.000 0.432 140 L N -0.203 120.747 121.223 -0.455 0.000 1.989 140 L HA -0.255 4.083 4.340 -0.002 0.000 0.211 140 L C 2.668 179.426 176.870 -0.185 0.000 1.071 140 L CA 1.590 56.214 54.840 -0.360 0.000 0.749 140 L CB -0.700 41.215 42.059 -0.240 0.000 0.890 140 L HN 0.230 nan 8.230 nan 0.000 0.431 141 K N -0.090 120.233 120.400 -0.128 0.000 2.147 141 K HA -0.223 4.096 4.320 -0.002 0.000 0.205 141 K C 2.049 178.588 176.600 -0.102 0.000 1.049 141 K CA 1.388 57.608 56.287 -0.111 0.000 0.936 141 K CB -0.133 32.329 32.500 -0.063 0.000 0.722 141 K HN 0.355 nan 8.250 nan 0.000 0.446 142 E N 0.364 120.519 120.200 -0.075 0.000 2.051 142 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 142 E C 1.811 178.401 176.600 -0.016 0.000 0.991 142 E CA 0.906 57.283 56.400 -0.039 0.000 0.799 142 E CB -0.077 29.613 29.700 -0.017 0.000 0.748 142 E HN 0.208 nan 8.360 nan 0.000 0.449 143 F N 1.155 121.002 119.950 -0.171 0.000 2.075 143 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 143 F C 1.884 177.547 175.800 -0.228 0.000 1.113 143 F CA 1.430 59.339 58.000 -0.150 0.000 1.218 143 F CB -0.247 38.654 39.000 -0.164 0.000 0.984 143 F HN -0.013 nan 8.300 nan 0.000 0.472 144 L N -0.554 120.469 121.223 -0.333 0.000 2.349 144 L HA -0.230 4.109 4.340 -0.002 0.000 0.220 144 L C 2.170 178.875 176.870 -0.276 0.000 1.130 144 L CA 1.232 55.703 54.840 -0.615 0.000 0.791 144 L CB -0.779 40.958 42.059 -0.537 0.000 0.918 144 L HN 0.107 nan 8.230 nan 0.000 0.444 145 S N -2.007 113.584 115.700 -0.180 0.000 2.503 145 S HA -0.022 4.447 4.470 -0.002 0.000 0.217 145 S C 0.700 175.250 174.600 -0.083 0.000 0.999 145 S CA -0.137 58.000 58.200 -0.105 0.000 0.914 145 S CB -0.101 63.049 63.200 -0.083 0.000 0.782 145 S HN 0.327 nan 8.310 nan 0.000 0.520 146 D N 2.346 122.676 120.400 -0.117 0.000 2.346 146 D HA 0.076 4.714 4.640 -0.002 0.000 0.260 146 D C 0.956 177.198 176.300 -0.096 0.000 1.252 146 D CA 0.068 54.004 54.000 -0.106 0.000 0.895 146 D CB 0.979 41.695 40.800 -0.140 0.000 1.097 146 D HN 0.243 nan 8.370 nan 0.000 0.489 147 S N 2.245 117.903 115.700 -0.069 0.000 2.603 147 S HA -0.037 4.432 4.470 -0.002 0.000 0.220 147 S C 1.234 175.784 174.600 -0.084 0.000 0.967 147 S CA 0.217 58.374 58.200 -0.071 0.000 0.920 147 S CB 0.336 63.501 63.200 -0.058 0.000 0.773 147 S HN 0.629 nan 8.310 nan 0.000 0.529 148 E N 0.813 120.966 120.200 -0.078 0.000 2.391 148 E HA 0.154 4.503 4.350 -0.002 0.000 0.206 148 E C 2.024 178.584 176.600 -0.066 0.000 0.851 148 E CA -0.215 56.146 56.400 -0.065 0.000 1.059 148 E CB 0.268 29.946 29.700 -0.037 0.000 1.065 148 E HN 0.426 nan 8.360 nan 0.000 0.512 149 R N -0.507 119.939 120.500 -0.090 0.000 2.161 149 R HA 0.037 4.375 4.340 -0.002 0.000 0.213 149 R C 1.518 177.692 176.300 -0.211 0.000 1.055 149 R CA 0.845 56.898 56.100 -0.078 0.000 0.996 149 R CB 0.101 30.400 30.300 -0.002 0.000 0.901 149 R HN 0.175 nan 8.270 nan 0.000 0.456 150 F N 0.077 119.719 119.950 -0.514 0.000 2.658 150 F HA 0.324 4.850 4.527 -0.002 0.000 0.293 150 F C 1.015 176.663 175.800 -0.253 0.000 0.986 150 F CA 0.909 58.602 58.000 -0.512 0.000 1.182 150 F CB 0.794 39.273 39.000 -0.868 0.000 0.965 150 F HN 0.202 nan 8.300 nan 0.000 0.659 151 G N 1.338 109.985 108.800 -0.254 0.000 2.542 151 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.235 151 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.235 151 G C -0.834 173.917 174.900 -0.248 0.000 1.286 151 G CA -0.035 44.907 45.100 -0.263 0.000 0.904 151 G HN 0.596 nan 8.290 nan 0.000 0.577 152 Q N -0.441 119.210 119.800 -0.248 0.000 2.259 152 Q HA 0.655 4.994 4.340 -0.002 0.000 0.249 152 Q C 0.127 175.976 176.000 -0.251 0.000 0.914 152 Q CA -0.622 55.072 55.803 -0.181 0.000 0.904 152 Q CB 1.320 29.976 28.738 -0.137 0.000 1.213 152 Q HN 1.250 nan 8.270 nan 0.000 0.428 153 L N 3.809 124.966 121.223 -0.111 0.000 2.426 153 L HA 0.210 4.549 4.340 -0.002 0.000 0.271 153 L C 0.058 176.859 176.870 -0.116 0.000 1.169 153 L CA 0.820 55.630 54.840 -0.050 0.000 0.836 153 L CB 0.580 42.657 42.059 0.031 0.000 1.112 153 L HN 0.777 nan 8.230 nan 0.000 0.465 154 K N 1.852 122.199 120.400 -0.087 0.000 2.362 154 K HA 0.287 4.605 4.320 -0.002 0.000 0.203 154 K C 0.151 176.742 176.600 -0.015 0.000 1.198 154 K CA 0.424 56.674 56.287 -0.061 0.000 0.908 154 K CB 0.375 32.835 32.500 -0.067 0.000 1.236 154 K HN 0.665 nan 8.250 nan 0.000 0.487 155 T N 0.210 114.776 114.554 0.019 0.000 2.894 155 T HA 0.533 4.882 4.350 -0.002 0.000 0.309 155 T C -1.979 172.761 174.700 0.068 0.000 1.208 155 T CA -0.561 61.570 62.100 0.052 0.000 1.016 155 T CB 1.719 70.629 68.868 0.071 0.000 1.192 155 T HN -0.122 nan 8.240 nan 0.000 0.491 156 V N 3.458 123.414 119.914 0.069 0.000 2.733 156 V HA 0.747 4.866 4.120 -0.002 0.000 0.306 156 V C -1.779 174.363 176.094 0.080 0.000 1.084 156 V CA -0.425 61.910 62.300 0.058 0.000 0.905 156 V CB 2.139 33.966 31.823 0.008 0.000 1.010 156 V HN 0.955 nan 8.190 nan 0.000 0.424 157 Q N 3.408 123.246 119.800 0.062 0.000 2.325 157 Q HA 0.747 5.086 4.340 -0.002 0.000 0.270 157 Q C -0.980 175.048 176.000 0.047 0.000 1.020 157 Q CA 0.033 55.888 55.803 0.087 0.000 0.785 157 Q CB 2.198 30.993 28.738 0.096 0.000 1.259 157 Q HN 0.833 nan 8.270 nan 0.000 0.452 158 S N 1.143 116.892 115.700 0.082 0.000 2.541 158 S HA 0.864 5.333 4.470 -0.002 0.000 0.280 158 S C -1.380 173.341 174.600 0.201 0.000 1.112 158 S CA -0.512 57.726 58.200 0.064 0.000 0.925 158 S CB 0.659 63.846 63.200 -0.022 0.000 1.067 158 S HN 0.804 nan 8.310 nan 0.000 0.479 159 C N 2.560 122.027 119.300 0.279 0.000 3.170 159 C HA 0.943 5.402 4.460 -0.002 0.000 0.319 159 C C -1.820 173.467 174.990 0.494 0.000 1.260 159 C CA -0.959 58.287 59.018 0.379 0.000 1.374 159 C CB 0.704 28.673 27.740 0.382 0.000 1.739 159 C HN 0.827 nan 8.230 nan 0.000 0.479 160 F N 2.882 122.986 119.950 0.257 0.000 2.605 160 F HA 0.756 5.281 4.527 -0.002 0.000 0.320 160 F C -0.489 175.404 175.800 0.154 0.000 1.159 160 F CA -0.113 58.010 58.000 0.206 0.000 0.999 160 F CB 1.832 40.946 39.000 0.190 0.000 1.258 160 F HN 1.253 nan 8.300 nan 0.000 0.464 161 S N 5.332 121.003 115.700 -0.048 0.000 2.588 161 S HA 0.945 5.414 4.470 -0.002 0.000 0.275 161 S C -1.298 173.222 174.600 -0.134 0.000 1.130 161 S CA -0.619 57.436 58.200 -0.242 0.000 0.855 161 S CB 2.501 65.724 63.200 0.038 0.000 1.116 161 S HN 1.083 nan 8.310 nan 0.000 0.472 162 F N -1.430 118.409 119.950 -0.185 0.000 2.686 162 F HA 0.920 5.445 4.527 -0.002 0.000 0.311 162 F C -0.832 174.929 175.800 -0.065 0.000 1.128 162 F CA -1.327 56.622 58.000 -0.085 0.000 0.946 162 F CB 1.055 40.001 39.000 -0.089 0.000 1.336 162 F HN 0.843 nan 8.300 nan 0.000 0.457 163 A N 1.579 124.538 122.820 0.233 0.000 2.478 163 A HA 0.642 4.961 4.320 -0.002 0.000 0.327 163 A C 0.242 177.885 177.584 0.098 0.000 1.431 163 A CA -0.176 51.921 52.037 0.100 0.000 1.014 163 A CB -0.728 18.322 19.000 0.084 0.000 1.143 163 A HN 1.396 nan 8.150 nan 0.000 0.532 164 G N 2.894 111.670 108.800 -0.041 0.000 2.361 164 G HA2 0.411 4.370 3.960 -0.002 0.000 0.260 164 G HA3 0.411 4.370 3.960 -0.002 0.000 0.260 164 G C -0.044 174.882 174.900 0.043 0.000 1.261 164 G CA -0.159 44.822 45.100 -0.197 0.000 0.897 164 G HN 0.866 nan 8.290 nan 0.000 0.499 165 D N 0.788 121.233 120.400 0.076 0.000 2.354 165 D HA -0.056 4.583 4.640 -0.002 0.000 0.238 165 D C 1.165 177.560 176.300 0.157 0.000 1.250 165 D CA -0.392 53.672 54.000 0.107 0.000 0.911 165 D CB 0.903 41.754 40.800 0.086 0.000 1.163 165 D HN 0.480 nan 8.370 nan 0.000 0.456 166 E N -0.413 119.853 120.200 0.110 0.000 2.110 166 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 166 E C 1.140 177.794 176.600 0.091 0.000 0.988 166 E CA 1.180 57.638 56.400 0.097 0.000 0.804 166 E CB -0.028 29.710 29.700 0.064 0.000 0.745 166 E HN 0.599 nan 8.360 nan 0.000 0.458 167 D N -0.211 120.242 120.400 0.089 0.000 2.116 167 D HA -0.228 4.411 4.640 -0.002 0.000 0.193 167 D C 1.753 178.098 176.300 0.075 0.000 0.998 167 D CA 1.282 55.324 54.000 0.070 0.000 0.836 167 D CB -0.379 40.462 40.800 0.068 0.000 0.951 167 D HN 0.289 nan 8.370 nan 0.000 0.449 168 F N 0.393 120.339 119.950 -0.008 0.000 2.102 168 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 168 F C 2.060 177.829 175.800 -0.052 0.000 1.105 168 F CA 1.127 59.109 58.000 -0.030 0.000 1.239 168 F CB -0.229 38.763 39.000 -0.012 0.000 0.991 168 F HN -0.022 nan 8.300 nan 0.000 0.474 169 L N 0.140 121.476 121.223 0.190 0.000 2.191 169 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 169 L C 2.163 179.011 176.870 -0.038 0.000 1.103 169 L CA 1.396 56.290 54.840 0.090 0.000 0.769 169 L CB -0.428 41.725 42.059 0.158 0.000 0.908 169 L HN 0.129 nan 8.230 nan 0.000 0.438 170 K N -1.125 119.250 120.400 -0.042 0.000 2.276 170 K HA 0.074 4.393 4.320 -0.002 0.000 0.198 170 K C 1.355 177.899 176.600 -0.093 0.000 1.052 170 K CA 0.456 56.714 56.287 -0.048 0.000 0.984 170 K CB 0.261 32.751 32.500 -0.016 0.000 0.836 170 K HN 0.245 nan 8.250 nan 0.000 0.490 171 N N 0.381 118.999 118.700 -0.137 0.000 2.460 171 N HA -0.051 4.688 4.740 -0.002 0.000 0.193 171 N C 0.097 175.485 175.510 -0.203 0.000 1.080 171 N CA 0.215 53.185 53.050 -0.133 0.000 0.869 171 N CB 0.264 38.705 38.487 -0.076 0.000 1.201 171 N HN 0.143 nan 8.380 nan 0.000 0.457 172 D N 1.708 121.881 120.400 -0.379 0.000 2.423 172 D HA -0.019 4.620 4.640 -0.002 0.000 0.238 172 D C 1.780 177.890 176.300 -0.317 0.000 1.142 172 D CA -0.117 53.615 54.000 -0.446 0.000 0.884 172 D CB 1.443 41.629 40.800 -1.023 0.000 1.199 172 D HN 0.122 nan 8.370 nan 0.000 0.438 173 I N 0.889 121.345 120.570 -0.189 0.000 2.530 173 I HA -0.217 3.952 4.170 -0.002 0.000 0.257 173 I C 1.871 177.930 176.117 -0.096 0.000 1.179 173 I CA 0.836 62.072 61.300 -0.107 0.000 1.440 173 I CB -0.178 37.792 38.000 -0.049 0.000 1.087 173 I HN 0.184 nan 8.210 nan 0.000 0.440 174 R N 1.107 121.518 120.500 -0.148 0.000 2.280 174 R HA 0.023 4.362 4.340 -0.002 0.000 0.207 174 R C 1.937 178.240 176.300 0.005 0.000 1.043 174 R CA 1.208 57.295 56.100 -0.021 0.000 1.006 174 R CB -0.016 30.315 30.300 0.053 0.000 0.885 174 R HN 0.614 nan 8.270 nan 0.000 0.467 175 V N -2.609 117.226 119.914 -0.133 0.000 3.621 175 V HA 0.216 4.335 4.120 -0.002 0.000 0.285 175 V C -0.023 176.055 176.094 -0.027 0.000 1.346 175 V CA -0.136 62.132 62.300 -0.054 0.000 1.104 175 V CB 0.060 31.802 31.823 -0.136 0.000 0.913 175 V HN -0.101 nan 8.190 nan 0.000 0.432 176 K N 2.212 122.589 120.400 -0.039 0.000 2.211 176 K HA 0.436 4.755 4.320 -0.002 0.000 0.275 176 K C -2.091 174.505 176.600 -0.007 0.000 1.024 176 K CA -2.249 54.022 56.287 -0.026 0.000 0.887 176 K CB 1.665 34.141 32.500 -0.039 0.000 1.084 176 K HN 0.084 nan 8.250 nan 0.000 0.463 177 P HA -0.063 nan 4.420 nan 0.000 0.226 177 P C 0.924 178.225 177.300 0.000 0.000 1.153 177 P CA 0.764 63.865 63.100 0.003 0.000 0.777 177 P CB 0.342 32.044 31.700 0.003 0.000 0.794 178 G N -1.953 106.847 108.800 -0.001 0.000 2.986 178 G HA2 0.209 4.168 3.960 -0.002 0.000 0.213 178 G HA3 0.209 4.168 3.960 -0.002 0.000 0.213 178 G C 0.935 175.838 174.900 0.004 0.000 1.156 178 G CA 0.098 45.201 45.100 0.004 0.000 0.763 178 G HN 0.185 nan 8.290 nan 0.000 0.547 179 L N -0.708 120.512 121.223 -0.005 0.000 3.073 179 L HA 0.396 4.735 4.340 -0.002 0.000 0.194 179 L C 0.010 176.862 176.870 -0.029 0.000 1.355 179 L CA -0.427 54.407 54.840 -0.010 0.000 2.306 179 L CB -0.270 41.784 42.059 -0.009 0.000 2.239 179 L HN -0.225 nan 8.230 nan 0.000 0.978 180 D N 1.195 121.580 120.400 -0.026 0.000 2.671 180 D HA 0.143 4.781 4.640 -0.002 0.000 0.228 180 D C 0.987 177.293 176.300 0.011 0.000 1.102 180 D CA 0.151 54.139 54.000 -0.019 0.000 1.044 180 D CB 0.373 41.179 40.800 0.010 0.000 1.113 180 D HN 0.466 nan 8.370 nan 0.000 0.480 181 G N 0.202 109.000 108.800 -0.003 0.000 2.956 181 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.207 181 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.207 181 G C 1.100 176.013 174.900 0.021 0.000 1.162 181 G CA 0.005 45.111 45.100 0.011 0.000 0.796 181 G HN 0.400 nan 8.290 nan 0.000 0.527 182 L N -0.802 120.439 121.223 0.029 0.000 2.556 182 L HA 0.280 4.619 4.340 -0.002 0.000 0.226 182 L C 1.908 178.802 176.870 0.039 0.000 1.089 182 L CA 0.420 55.276 54.840 0.027 0.000 0.864 182 L CB -0.101 41.975 42.059 0.029 0.000 1.067 182 L HN 0.377 nan 8.230 nan 0.000 0.477 183 G N 0.744 109.607 108.800 0.105 0.000 2.527 183 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.268 183 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.268 183 G C 0.857 175.767 174.900 0.016 0.000 1.175 183 G CA 0.344 45.555 45.100 0.186 0.000 0.962 183 G HN 0.271 nan 8.290 nan 0.000 0.560 184 A N -1.213 121.314 122.820 -0.488 0.000 1.969 184 A HA 0.306 4.624 4.320 -0.002 0.000 0.218 184 A C 2.535 179.901 177.584 -0.363 0.000 1.169 184 A CA 2.565 54.000 52.037 -1.004 0.000 0.635 184 A CB -0.314 17.889 19.000 -1.329 0.000 0.810 184 A HN 1.621 nan 8.150 nan 0.000 0.445 185 L N 0.236 121.338 121.223 -0.201 0.000 1.970 185 L HA -0.067 4.272 4.340 -0.002 0.000 0.212 185 L C 2.445 179.354 176.870 0.065 0.000 1.071 185 L CA 2.540 57.337 54.840 -0.073 0.000 0.751 185 L CB -1.284 40.739 42.059 -0.059 0.000 0.889 185 L HN 0.296 nan 8.230 nan 0.000 0.432 186 G N -1.628 107.225 108.800 0.088 0.000 2.422 186 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.218 186 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.218 186 G C 1.304 176.317 174.900 0.187 0.000 1.146 186 G CA 1.061 46.258 45.100 0.162 0.000 0.769 186 G HN 0.525 nan 8.290 nan 0.000 0.547 187 D N -0.415 120.109 120.400 0.206 0.000 2.259 187 D HA 0.282 4.921 4.640 -0.002 0.000 0.216 187 D C 2.433 179.038 176.300 0.509 0.000 0.961 187 D CA 1.235 55.436 54.000 0.334 0.000 0.878 187 D CB -0.060 41.050 40.800 0.516 0.000 1.009 187 D HN 0.208 nan 8.370 nan 0.000 0.490 188 A N -0.321 122.722 122.820 0.371 0.000 1.969 188 A HA 0.394 4.713 4.320 -0.002 0.000 0.205 188 A C 2.225 180.110 177.584 0.501 0.000 1.364 188 A CA 0.857 53.229 52.037 0.559 0.000 0.756 188 A CB -0.929 18.038 19.000 -0.055 0.000 0.988 188 A HN 0.258 nan 8.150 nan 0.000 0.490 189 G N -0.425 108.492 108.800 0.195 0.000 2.574 189 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.220 189 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.220 189 G C 1.422 176.467 174.900 0.242 0.000 1.173 189 G CA 1.288 46.481 45.100 0.155 0.000 0.772 189 G HN 0.601 nan 8.290 nan 0.000 0.585 190 W N 0.697 122.041 121.300 0.074 0.000 2.246 190 W HA -0.357 4.302 4.660 -0.002 0.000 0.353 190 W C 2.308 178.896 176.519 0.115 0.000 1.487 190 W CA 2.434 59.780 57.345 0.002 0.000 1.470 190 W CB -0.956 28.398 29.460 -0.175 0.000 1.050 190 W HN 0.402 nan 8.180 nan 0.000 0.471 191 Y N 0.001 120.623 120.300 0.537 0.000 2.242 191 Y HA -0.068 4.481 4.550 -0.002 0.000 0.291 191 Y C 2.747 178.967 175.900 0.533 0.000 1.137 191 Y CA 2.164 60.618 58.100 0.591 0.000 1.181 191 Y CB -1.457 37.280 38.460 0.462 0.000 0.989 191 Y HN 0.037 nan 8.280 nan 0.000 0.527 192 A N 0.019 123.172 122.820 0.555 0.000 1.969 192 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 192 A C 2.162 179.864 177.584 0.197 0.000 1.169 192 A CA 1.384 53.633 52.037 0.354 0.000 0.635 192 A CB -0.905 18.269 19.000 0.289 0.000 0.810 192 A HN 0.482 nan 8.150 nan 0.000 0.445 193 I N -1.107 119.538 120.570 0.126 0.000 2.353 193 I HA -0.171 3.998 4.170 -0.002 0.000 0.248 193 I C 2.627 178.770 176.117 0.044 0.000 1.119 193 I CA 1.532 62.843 61.300 0.019 0.000 1.417 193 I CB -0.260 37.666 38.000 -0.123 0.000 1.078 193 I HN 0.317 nan 8.210 nan 0.000 0.421 194 R N 1.973 122.537 120.500 0.107 0.000 2.073 194 R HA -0.008 4.330 4.340 -0.002 0.000 0.229 194 R C 2.246 178.763 176.300 0.362 0.000 1.120 194 R CA 1.696 57.902 56.100 0.176 0.000 0.967 194 R CB -0.632 29.812 30.300 0.241 0.000 0.862 194 R HN 0.249 nan 8.270 nan 0.000 0.436 195 A N -0.253 122.864 122.820 0.496 0.000 1.940 195 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 195 A C 2.199 179.848 177.584 0.109 0.000 1.176 195 A CA 2.165 54.379 52.037 0.294 0.000 0.631 195 A CB -1.184 17.650 19.000 -0.277 0.000 0.814 195 A HN 0.655 nan 8.150 nan 0.000 0.446 196 T N -2.610 112.007 114.554 0.106 0.000 3.014 196 T HA 0.126 4.475 4.350 -0.002 0.000 0.263 196 T C 1.798 176.570 174.700 0.120 0.000 1.078 196 T CA 0.988 63.146 62.100 0.097 0.000 1.135 196 T CB -0.351 68.618 68.868 0.169 0.000 0.895 196 T HN 0.276 nan 8.240 nan 0.000 0.480 197 L N -0.300 121.007 121.223 0.141 0.000 2.044 197 L HA 0.100 4.439 4.340 -0.002 0.000 0.205 197 L C 2.593 179.475 176.870 0.019 0.000 1.075 197 L CA 0.670 55.597 54.840 0.146 0.000 0.747 197 L CB -0.521 41.625 42.059 0.145 0.000 0.903 197 L HN 0.217 nan 8.230 nan 0.000 0.435 198 L N 0.050 121.301 121.223 0.046 0.000 2.012 198 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 198 L C 2.723 179.411 176.870 -0.304 0.000 1.073 198 L CA 2.029 56.793 54.840 -0.126 0.000 0.748 198 L CB -0.870 41.261 42.059 0.120 0.000 0.891 198 L HN 0.194 nan 8.230 nan 0.000 0.431 199 A N -1.168 121.554 122.820 -0.164 0.000 1.978 199 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 199 A C 1.729 179.138 177.584 -0.291 0.000 1.170 199 A CA 1.756 53.661 52.037 -0.219 0.000 0.636 199 A CB -0.594 18.309 19.000 -0.162 0.000 0.810 199 A HN 0.574 nan 8.150 nan 0.000 0.448 200 N N 0.099 118.616 118.700 -0.306 0.000 2.378 200 N HA 0.003 4.742 4.740 -0.002 0.000 0.243 200 N C 0.081 175.387 175.510 -0.340 0.000 1.137 200 N CA 0.214 53.041 53.050 -0.371 0.000 0.862 200 N CB 0.019 38.241 38.487 -0.442 0.000 1.116 200 N HN 0.486 nan 8.380 nan 0.000 0.499 201 N N 0.807 119.206 118.700 -0.502 0.000 2.678 201 N HA -0.278 4.461 4.740 -0.002 0.000 0.249 201 N C -0.700 174.510 175.510 -0.500 0.000 1.119 201 N CA 0.681 53.356 53.050 -0.626 0.000 0.718 201 N CB -1.296 37.028 38.487 -0.271 0.000 1.060 201 N HN 0.346 nan 8.380 nan 0.000 0.552 202 F N -3.461 116.496 119.950 0.012 0.000 2.628 202 F HA -0.240 4.286 4.527 -0.002 0.000 0.319 202 F C 0.316 176.151 175.800 0.058 0.000 0.645 202 F CA 0.672 58.680 58.000 0.014 0.000 1.499 202 F CB -2.172 36.809 39.000 -0.031 0.000 1.900 202 F HN 0.276 nan 8.300 nan 0.000 0.308 203 E N 1.633 121.942 120.200 0.182 0.000 2.290 203 E HA 0.323 4.672 4.350 -0.002 0.000 0.277 203 E C 0.345 177.198 176.600 0.421 0.000 1.035 203 E CA -0.873 55.694 56.400 0.277 0.000 0.873 203 E CB 0.756 30.622 29.700 0.276 0.000 1.029 203 E HN -0.019 nan 8.360 nan 0.000 0.419 204 L N 5.155 126.516 121.223 0.230 0.000 2.499 204 L HA 0.077 4.416 4.340 -0.002 0.000 0.281 204 L C -1.869 174.891 176.870 -0.184 0.000 1.234 204 L CA -1.552 53.328 54.840 0.067 0.000 0.839 204 L CB -0.470 41.578 42.059 -0.019 0.000 1.104 204 L HN 0.484 nan 8.230 nan 0.000 0.500 205 P HA 0.177 nan 4.420 nan 0.000 0.277 205 P C -0.177 176.732 177.300 -0.651 0.000 1.271 205 P CA -0.374 61.852 63.100 -1.456 0.000 0.795 205 P CB 0.758 31.657 31.700 -1.334 0.000 1.101 206 K N -0.915 119.188 120.400 -0.495 0.000 2.242 206 K HA 0.120 4.439 4.320 -0.002 0.000 0.200 206 K C 0.971 177.457 176.600 -0.189 0.000 1.050 206 K CA 1.153 57.304 56.287 -0.227 0.000 0.981 206 K CB -0.353 32.075 32.500 -0.119 0.000 0.795 206 K HN 0.682 nan 8.250 nan 0.000 0.477 207 T N -2.322 112.099 114.554 -0.222 0.000 2.883 207 T HA 0.611 4.960 4.350 -0.002 0.000 0.301 207 T C -0.736 173.865 174.700 -0.166 0.000 1.158 207 T CA -0.814 61.198 62.100 -0.147 0.000 1.007 207 T CB 2.155 70.974 68.868 -0.082 0.000 1.186 207 T HN -0.223 nan 8.240 nan 0.000 0.499 208 V N 1.248 121.096 119.914 -0.110 0.000 2.789 208 V HA 0.810 4.929 4.120 -0.002 0.000 0.311 208 V C -0.675 175.398 176.094 -0.035 0.000 1.073 208 V CA -0.659 61.586 62.300 -0.092 0.000 0.921 208 V CB 2.481 34.240 31.823 -0.106 0.000 1.009 208 V HN 1.251 nan 8.190 nan 0.000 0.426 209 T N 2.888 117.441 114.554 -0.002 0.000 3.109 209 T HA 0.669 5.017 4.350 -0.002 0.000 0.311 209 T C -0.205 174.546 174.700 0.085 0.000 1.011 209 T CA -0.263 61.871 62.100 0.057 0.000 1.026 209 T CB 1.634 70.557 68.868 0.092 0.000 1.047 209 T HN 0.982 nan 8.240 nan 0.000 0.448 210 A N 2.702 125.593 122.820 0.119 0.000 2.332 210 A HA 0.739 5.058 4.320 -0.002 0.000 0.258 210 A C -0.282 177.485 177.584 0.306 0.000 1.087 210 A CA -0.442 51.664 52.037 0.115 0.000 0.802 210 A CB -0.049 19.055 19.000 0.173 0.000 1.042 210 A HN 0.638 nan 8.150 nan 0.000 0.489 211 F N 0.987 121.002 119.950 0.109 0.000 2.495 211 F HA 0.333 4.860 4.527 -0.001 0.000 0.365 211 F C -1.791 173.793 175.800 -0.360 0.000 1.090 211 F CA -2.319 55.654 58.000 -0.045 0.000 1.235 211 F CB -0.608 38.397 39.000 0.008 0.000 1.119 211 F HN 0.287 nan 8.300 nan 0.000 0.562 212 P HA 0.156 nan 4.420 nan 0.000 0.269 212 P C 0.611 177.658 177.300 -0.423 0.000 1.205 212 P CA 1.056 63.494 63.100 -1.102 0.000 0.780 212 P CB 0.455 31.811 31.700 -0.572 0.000 0.858 213 G N -0.073 108.563 108.800 -0.274 0.000 2.132 213 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.228 213 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.228 213 G C 0.332 175.299 174.900 0.111 0.000 1.000 213 G CA -0.173 44.925 45.100 -0.004 0.000 0.693 213 G HN 0.794 nan 8.290 nan 0.000 0.515 214 A N -0.107 122.843 122.820 0.216 0.000 2.520 214 A HA 0.570 4.889 4.320 -0.002 0.000 0.245 214 A C 0.808 178.466 177.584 0.123 0.000 1.072 214 A CA 0.499 52.648 52.037 0.185 0.000 0.761 214 A CB 0.594 19.733 19.000 0.232 0.000 1.004 214 A HN 1.325 nan 8.150 nan 0.000 0.499 215 V N 4.911 124.866 119.914 0.068 0.000 2.389 215 V HA 0.205 4.324 4.120 -0.002 0.000 0.264 215 V C 0.241 176.357 176.094 0.036 0.000 1.049 215 V CA 0.005 62.337 62.300 0.054 0.000 0.932 215 V CB -0.261 31.590 31.823 0.047 0.000 1.011 215 V HN 0.656 nan 8.190 nan 0.000 0.475 216 L N 4.828 126.077 121.223 0.043 0.000 2.375 216 L HA 0.505 4.844 4.340 -0.002 0.000 0.271 216 L C 0.619 177.515 176.870 0.042 0.000 1.107 216 L CA -0.646 54.215 54.840 0.034 0.000 0.806 216 L CB 0.647 42.722 42.059 0.026 0.000 1.146 216 L HN 0.756 nan 8.230 nan 0.000 0.447 217 N N 0.351 119.079 118.700 0.046 0.000 2.379 217 N HA 0.055 4.794 4.740 -0.002 0.000 0.260 217 N C 0.449 175.977 175.510 0.031 0.000 1.254 217 N CA -0.528 52.548 53.050 0.044 0.000 0.958 217 N CB 0.295 38.813 38.487 0.051 0.000 1.208 217 N HN 0.659 nan 8.380 nan 0.000 0.532 218 E N -0.609 119.607 120.200 0.027 0.000 2.171 218 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 218 E C 1.124 177.733 176.600 0.015 0.000 0.997 218 E CA 1.647 58.059 56.400 0.020 0.000 0.810 218 E CB -0.360 29.351 29.700 0.018 0.000 0.738 218 E HN 0.718 nan 8.360 nan 0.000 0.467 219 A N 0.707 123.536 122.820 0.015 0.000 2.235 219 A HA 0.265 4.584 4.320 -0.002 0.000 0.208 219 A C 1.746 179.336 177.584 0.010 0.000 1.172 219 A CA 0.725 52.769 52.037 0.010 0.000 0.786 219 A CB -0.472 18.533 19.000 0.008 0.000 0.804 219 A HN 0.363 nan 8.150 nan 0.000 0.479 220 G N -1.828 106.979 108.800 0.013 0.000 2.143 220 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.249 220 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.249 220 G C 0.107 175.012 174.900 0.008 0.000 0.981 220 G CA 0.212 45.317 45.100 0.008 0.000 0.665 220 G HN 0.767 nan 8.290 nan 0.000 0.528 221 V N 1.318 121.244 119.914 0.020 0.000 2.472 221 V HA 0.520 4.639 4.120 -0.002 0.000 0.290 221 V C 1.028 177.142 176.094 0.034 0.000 1.037 221 V CA -0.828 61.489 62.300 0.028 0.000 0.908 221 V CB 1.741 33.591 31.823 0.044 0.000 0.985 221 V HN 0.296 nan 8.190 nan 0.000 0.454 222 I N 5.538 126.116 120.570 0.012 0.000 2.505 222 I HA 0.064 4.233 4.170 -0.002 0.000 0.287 222 I C 1.052 177.140 176.117 -0.048 0.000 1.104 222 I CA 0.320 61.602 61.300 -0.030 0.000 1.387 222 I CB 0.582 38.535 38.000 -0.079 0.000 1.404 222 I HN 0.592 nan 8.210 nan 0.000 0.528 223 L N 5.021 126.230 121.223 -0.024 0.000 2.307 223 L HA 0.109 4.448 4.340 -0.002 0.000 0.211 223 L C 0.742 177.474 176.870 -0.231 0.000 1.099 223 L CA 0.389 55.215 54.840 -0.024 0.000 0.816 223 L CB -0.258 41.860 42.059 0.098 0.000 0.952 223 L HN 0.751 nan 8.230 nan 0.000 0.455 224 S N -0.837 114.746 115.700 -0.195 0.000 2.537 224 S HA 0.610 5.079 4.470 -0.002 0.000 0.271 224 S C -0.746 173.722 174.600 -0.221 0.000 1.148 224 S CA -0.843 57.186 58.200 -0.284 0.000 0.868 224 S CB 1.768 64.865 63.200 -0.172 0.000 1.115 224 S HN 0.272 nan 8.310 nan 0.000 0.461 225 C N 0.021 119.108 119.300 -0.355 0.000 3.216 225 C HA 1.010 5.469 4.460 -0.002 0.000 0.346 225 C C 0.062 174.868 174.990 -0.307 0.000 1.384 225 C CA 0.219 59.119 59.018 -0.196 0.000 1.208 225 C CB 0.683 28.354 27.740 -0.115 0.000 1.483 225 C HN 2.006 nan 8.230 nan 0.000 0.453 226 G N -0.288 108.349 108.800 -0.271 0.000 2.687 226 G HA2 1.109 5.067 3.960 -0.002 0.000 0.291 226 G HA3 1.109 5.067 3.960 -0.002 0.000 0.291 226 G C -1.092 173.037 174.900 -1.285 0.000 1.420 226 G CA -0.043 44.633 45.100 -0.705 0.000 0.796 226 G HN 2.514 nan 8.290 nan 0.000 0.485 227 A N -0.566 121.271 122.820 -1.639 0.000 2.608 227 A HA 0.844 5.163 4.320 -0.002 0.000 0.292 227 A C -0.389 177.027 177.584 -0.279 0.000 1.066 227 A CA 0.118 51.669 52.037 -0.809 0.000 0.676 227 A CB 1.162 19.973 19.000 -0.314 0.000 1.277 227 A HN 2.052 nan 8.150 nan 0.000 0.413 228 S N 0.550 116.312 115.700 0.104 0.000 2.501 228 S HA 0.849 5.317 4.470 -0.002 0.000 0.301 228 S C -0.498 174.140 174.600 0.063 0.000 1.096 228 S CA -0.701 57.612 58.200 0.189 0.000 1.063 228 S CB 1.002 64.362 63.200 0.266 0.000 1.042 228 S HN 0.787 nan 8.310 nan 0.000 0.494 229 L N 1.493 122.747 121.223 0.050 0.000 2.334 229 L HA 0.813 5.152 4.340 -0.002 0.000 0.273 229 L C 0.030 176.858 176.870 -0.070 0.000 1.013 229 L CA -0.763 54.012 54.840 -0.108 0.000 0.816 229 L CB 1.888 43.793 42.059 -0.257 0.000 1.278 229 L HN 0.740 nan 8.230 nan 0.000 0.431 230 S N 0.271 115.831 115.700 -0.234 0.000 2.571 230 S HA 0.429 4.898 4.470 -0.002 0.000 0.284 230 S C -0.272 174.245 174.600 -0.138 0.000 1.128 230 S CA -0.605 57.575 58.200 -0.033 0.000 0.970 230 S CB 1.058 64.269 63.200 0.017 0.000 1.039 230 S HN 0.700 nan 8.310 nan 0.000 0.485 231 W N 1.893 123.201 121.300 0.014 0.000 3.278 231 W HA 0.203 4.861 4.660 -0.002 0.000 0.308 231 W C 0.366 176.889 176.519 0.007 0.000 1.253 231 W CA -0.193 57.157 57.345 0.008 0.000 1.759 231 W CB -0.083 29.380 29.460 0.004 0.000 1.093 231 W HN 0.865 nan 8.180 nan 0.000 0.648 232 E N 0.382 120.693 120.200 0.186 0.000 2.513 232 E HA -0.230 4.119 4.350 -0.002 0.000 0.257 232 E C 0.039 176.704 176.600 0.108 0.000 1.098 232 E CA 0.774 57.240 56.400 0.110 0.000 0.752 232 E CB -1.091 28.647 29.700 0.063 0.000 1.324 232 E HN 0.135 nan 8.360 nan 0.000 0.403 233 D N -1.587 118.890 120.400 0.128 0.000 2.502 233 D HA 0.167 4.806 4.640 -0.002 0.000 0.232 233 D C 1.267 177.602 176.300 0.057 0.000 1.137 233 D CA 1.010 55.061 54.000 0.085 0.000 0.827 233 D CB 0.629 41.483 40.800 0.089 0.000 1.141 233 D HN 0.338 nan 8.370 nan 0.000 0.517 234 G N 1.606 110.454 108.800 0.079 0.000 2.162 234 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.260 234 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.260 234 G C 0.390 175.327 174.900 0.061 0.000 0.976 234 G CA 0.042 45.180 45.100 0.064 0.000 0.655 234 G HN 0.251 nan 8.290 nan 0.000 0.533 235 R N 0.928 121.475 120.500 0.078 0.000 2.390 235 R HA 0.612 4.951 4.340 -0.002 0.000 0.291 235 R C 0.741 177.186 176.300 0.243 0.000 1.070 235 R CA 0.727 56.848 56.100 0.034 0.000 1.014 235 R CB 0.987 31.172 30.300 -0.193 0.000 1.007 235 R HN 0.436 nan 8.270 nan 0.000 0.466 236 T N -1.271 113.416 114.554 0.223 0.000 2.812 236 T HA 0.853 5.202 4.350 -0.002 0.000 0.294 236 T C -1.005 173.914 174.700 0.365 0.000 1.159 236 T CA -0.958 61.370 62.100 0.379 0.000 1.008 236 T CB 2.062 71.067 68.868 0.228 0.000 1.289 236 T HN 0.583 nan 8.240 nan 0.000 0.514 237 A N 0.826 123.892 122.820 0.410 0.000 2.556 237 A HA 0.926 5.245 4.320 -0.002 0.000 0.294 237 A C -0.232 177.490 177.584 0.230 0.000 1.091 237 A CA -0.752 51.461 52.037 0.292 0.000 0.704 237 A CB 1.498 20.704 19.000 0.344 0.000 1.300 237 A HN 1.555 nan 8.150 nan 0.000 0.406 238 T N -0.830 113.849 114.554 0.208 0.000 2.863 238 T HA 0.692 5.041 4.350 -0.002 0.000 0.285 238 T C -0.387 174.426 174.700 0.189 0.000 1.009 238 T CA -0.394 61.849 62.100 0.239 0.000 0.989 238 T CB 0.827 69.905 68.868 0.350 0.000 1.004 238 T HN 1.425 nan 8.240 nan 0.000 0.455 239 I N -0.074 120.568 120.570 0.121 0.000 2.603 239 I HA 0.869 5.037 4.170 -0.002 0.000 0.300 239 I C -1.177 175.035 176.117 0.158 0.000 1.017 239 I CA -1.518 59.851 61.300 0.115 0.000 1.098 239 I CB 1.759 39.788 38.000 0.047 0.000 1.279 239 I HN 0.797 nan 8.210 nan 0.000 0.437 240 Y N 4.964 125.308 120.300 0.073 0.000 2.470 240 Y HA 0.735 5.284 4.550 -0.002 0.000 0.341 240 Y C -0.927 175.005 175.900 0.053 0.000 1.021 240 Y CA -0.903 57.235 58.100 0.064 0.000 1.025 240 Y CB 1.855 40.406 38.460 0.151 0.000 1.266 240 Y HN 1.200 nan 8.280 nan 0.000 0.448 241 C N 2.408 121.221 119.300 -0.811 0.000 3.170 241 C HA 0.945 5.404 4.460 -0.002 0.000 0.319 241 C C -0.940 173.567 174.990 -0.804 0.000 1.260 241 C CA -0.757 57.895 59.018 -0.610 0.000 1.374 241 C CB 1.187 28.726 27.740 -0.335 0.000 1.739 241 C HN 1.021 nan 8.230 nan 0.000 0.479 242 S N 0.391 115.705 115.700 -0.644 0.000 2.543 242 S HA 0.687 5.156 4.470 -0.002 0.000 0.274 242 S C -0.781 173.450 174.600 -0.615 0.000 1.149 242 S CA -0.356 57.508 58.200 -0.559 0.000 0.866 242 S CB 0.960 64.004 63.200 -0.260 0.000 1.111 242 S HN 0.727 nan 8.310 nan 0.000 0.457 243 F N 2.546 122.212 119.950 -0.473 0.000 2.797 243 F HA 0.425 4.951 4.527 -0.002 0.000 0.302 243 F C 1.009 176.581 175.800 -0.380 0.000 1.130 243 F CA 0.017 57.642 58.000 -0.625 0.000 1.387 243 F CB -0.020 38.813 39.000 -0.279 0.000 1.107 243 F HN 0.457 nan 8.300 nan 0.000 0.577 244 L N -0.711 120.475 121.223 -0.061 0.000 3.267 244 L HA 0.582 4.921 4.340 -0.002 0.000 0.289 244 L C 0.031 176.916 176.870 0.024 0.000 1.260 244 L CA -0.182 54.664 54.840 0.011 0.000 1.034 244 L CB 0.063 42.147 42.059 0.042 0.000 1.413 244 L HN -0.079 nan 8.230 nan 0.000 0.594 245 A N 0.028 122.856 122.820 0.013 0.000 2.488 245 A HA 0.434 4.752 4.320 -0.002 0.000 0.295 245 A C -0.548 177.082 177.584 0.078 0.000 1.045 245 A CA -0.609 51.464 52.037 0.059 0.000 0.703 245 A CB 1.034 20.093 19.000 0.098 0.000 1.271 245 A HN 0.178 nan 8.150 nan 0.000 0.400 246 N N 0.539 119.292 118.700 0.088 0.000 1.763 246 N HA -0.056 4.683 4.740 -0.002 0.000 0.337 246 N C 0.138 175.740 175.510 0.154 0.000 1.240 246 N CA 0.395 53.511 53.050 0.109 0.000 0.785 246 N CB -0.042 38.498 38.487 0.088 0.000 1.003 246 N HN 1.056 nan 8.380 nan 0.000 0.508 247 L N 3.495 124.833 121.223 0.192 0.000 2.776 247 L HA -0.029 4.310 4.340 -0.002 0.000 0.283 247 L C -0.268 176.744 176.870 0.238 0.000 1.194 247 L CA 1.222 56.218 54.840 0.260 0.000 0.947 247 L CB -0.739 41.452 42.059 0.220 0.000 1.255 247 L HN 0.693 nan 8.230 nan 0.000 0.481 251 I N 2.295 122.720 120.570 -0.242 0.000 2.378 251 I HA 0.490 4.659 4.170 -0.002 0.000 0.291 251 I C -0.513 175.501 176.117 -0.172 0.000 0.992 251 I CA -0.569 60.512 61.300 -0.365 0.000 1.154 251 I CB 2.148 39.799 38.000 -0.581 0.000 1.315 251 I HN 0.300 nan 8.210 nan 0.000 0.448 252 T N 5.338 119.843 114.554 -0.081 0.000 2.815 252 T HA 0.676 5.025 4.350 -0.002 0.000 0.289 252 T C -0.422 174.294 174.700 0.027 0.000 1.000 252 T CA -0.567 61.528 62.100 -0.009 0.000 0.958 252 T CB 1.512 70.408 68.868 0.047 0.000 0.944 252 T HN 0.663 nan 8.240 nan 0.000 0.442 253 A N 4.093 126.953 122.820 0.066 0.000 2.330 253 A HA 0.874 5.193 4.320 -0.002 0.000 0.313 253 A C -0.684 177.117 177.584 0.363 0.000 1.124 253 A CA -0.754 51.370 52.037 0.146 0.000 0.774 253 A CB 0.581 19.599 19.000 0.030 0.000 1.198 253 A HN 0.860 nan 8.150 nan 0.000 0.465 254 I N 2.433 123.196 120.570 0.322 0.000 2.447 254 I HA 0.595 4.764 4.170 -0.002 0.000 0.287 254 I C 0.671 176.750 176.117 -0.063 0.000 1.023 254 I CA -0.506 60.916 61.300 0.204 0.000 1.083 254 I CB 2.217 40.273 38.000 0.093 0.000 1.245 254 I HN 0.711 nan 8.210 nan 0.000 0.434 255 G N 2.007 110.414 108.800 -0.656 0.000 2.820 255 G HA2 0.423 4.382 3.960 -0.002 0.000 0.291 255 G HA3 0.423 4.382 3.960 -0.002 0.000 0.291 255 G C 0.855 175.415 174.900 -0.567 0.000 1.323 255 G CA 0.036 44.542 45.100 -0.988 0.000 1.055 255 G HN 0.613 nan 8.290 nan 0.000 0.520 256 T N -1.662 112.613 114.554 -0.464 0.000 2.881 256 T HA -0.024 4.325 4.350 -0.002 0.000 0.270 256 T C 1.413 175.960 174.700 -0.255 0.000 1.068 256 T CA 1.220 63.150 62.100 -0.283 0.000 1.131 256 T CB 0.018 68.751 68.868 -0.224 0.000 0.871 256 T HN 0.331 nan 8.240 nan 0.000 0.479 257 K N 0.461 120.671 120.400 -0.316 0.000 2.450 257 K HA 0.433 4.752 4.320 -0.002 0.000 0.206 257 K C 0.871 177.396 176.600 -0.125 0.000 1.148 257 K CA 0.317 56.487 56.287 -0.195 0.000 1.014 257 K CB 1.721 34.122 32.500 -0.166 0.000 0.966 257 K HN 0.487 nan 8.250 nan 0.000 0.566 258 G N -0.030 108.647 108.800 -0.205 0.000 2.649 258 G HA2 0.510 4.469 3.960 -0.002 0.000 0.290 258 G HA3 0.510 4.469 3.960 -0.002 0.000 0.290 258 G C -1.416 173.636 174.900 0.253 0.000 1.426 258 G CA -0.243 44.931 45.100 0.123 0.000 0.794 258 G HN -0.143 nan 8.290 nan 0.000 0.483 259 T N -0.033 114.840 114.554 0.533 0.000 2.912 259 T HA 0.584 4.933 4.350 -0.002 0.000 0.299 259 T C -1.457 173.531 174.700 0.480 0.000 1.052 259 T CA -0.352 62.036 62.100 0.480 0.000 0.996 259 T CB 1.803 70.842 68.868 0.286 0.000 1.070 259 T HN 0.755 nan 8.240 nan 0.000 0.465 260 L N 2.648 124.086 121.223 0.358 0.000 2.385 260 L HA 0.839 5.177 4.340 -0.002 0.000 0.273 260 L C -0.996 175.886 176.870 0.019 0.000 0.990 260 L CA -0.448 54.452 54.840 0.100 0.000 0.821 260 L CB 1.686 43.768 42.059 0.039 0.000 1.279 260 L HN 0.571 nan 8.230 nan 0.000 0.412 261 R N 3.031 123.502 120.500 -0.047 0.000 2.628 261 R HA 0.852 5.191 4.340 -0.002 0.000 0.288 261 R C -1.773 174.385 176.300 -0.238 0.000 0.980 261 R CA -0.645 55.361 56.100 -0.157 0.000 0.891 261 R CB 2.405 32.600 30.300 -0.176 0.000 1.188 261 R HN 0.550 nan 8.270 nan 0.000 0.450 262 V N 3.575 123.297 119.914 -0.319 0.000 2.760 262 V HA 0.405 4.524 4.120 -0.002 0.000 0.309 262 V C -0.641 175.268 176.094 -0.308 0.000 1.077 262 V CA -0.302 61.825 62.300 -0.289 0.000 0.910 262 V CB 1.886 33.654 31.823 -0.092 0.000 1.008 262 V HN 0.952 nan 8.190 nan 0.000 0.424 263 H N 4.230 123.315 119.070 0.025 0.000 2.705 263 H HA 0.291 4.846 4.556 -0.002 0.000 0.269 263 H C -0.191 175.092 175.328 -0.074 0.000 0.998 263 H CA 0.790 56.859 56.048 0.035 0.000 1.193 263 H CB 0.700 30.521 29.762 0.099 0.000 1.485 263 H HN 0.907 nan 8.280 nan 0.000 0.521 264 D N 0.164 120.478 120.400 -0.143 0.000 2.891 264 D HA -0.045 4.594 4.640 -0.002 0.000 0.332 264 D C 1.052 177.173 176.300 -0.299 0.000 1.369 264 D CA -0.700 53.076 54.000 -0.374 0.000 0.827 264 D CB -1.209 39.045 40.800 -0.909 0.000 1.141 264 D HN 0.211 nan 8.370 nan 0.000 0.464 265 F N -0.340 119.390 119.950 -0.366 0.000 2.259 265 F HA 0.172 4.698 4.527 -0.002 0.000 0.298 265 F C 1.310 176.767 175.800 -0.572 0.000 1.088 265 F CA 0.528 58.246 58.000 -0.470 0.000 1.358 265 F CB -0.265 38.371 39.000 -0.606 0.000 1.040 265 F HN -0.022 nan 8.300 nan 0.000 0.505 266 I N 0.445 120.156 120.570 -1.431 0.000 2.296 266 I HA -0.031 4.138 4.170 -0.002 0.000 0.242 266 I C 0.324 176.089 176.117 -0.587 0.000 1.087 266 I CA 0.544 61.088 61.300 -1.260 0.000 1.393 266 I CB -0.002 36.949 38.000 -1.749 0.000 1.093 266 I HN -0.035 nan 8.210 nan 0.000 0.421 267 I N 1.713 121.979 120.570 -0.506 0.000 2.439 267 I HA 0.358 4.527 4.170 -0.002 0.000 0.283 267 I C -2.409 173.569 176.117 -0.233 0.000 1.023 267 I CA -2.620 58.514 61.300 -0.278 0.000 1.100 267 I CB 0.538 38.401 38.000 -0.228 0.000 1.238 267 I HN -0.200 nan 8.210 nan 0.000 0.445 268 P HA 0.120 nan 4.420 nan 0.000 0.271 268 P C 0.569 177.804 177.300 -0.108 0.000 1.233 268 P CA 0.001 63.001 63.100 -0.167 0.000 0.789 268 P CB 0.673 32.341 31.700 -0.054 0.000 0.951 269 Y N -0.557 119.747 120.300 0.007 0.000 2.070 269 Y HA -0.120 4.429 4.550 -0.002 0.000 0.280 269 Y C 1.298 177.200 175.900 0.003 0.000 1.148 269 Y CA 1.670 59.773 58.100 0.006 0.000 1.125 269 Y CB -0.543 37.926 38.460 0.015 0.000 0.975 269 Y HN 0.137 nan 8.280 nan 0.000 0.492 270 K N 0.710 121.212 120.400 0.171 0.000 2.203 270 K HA 0.148 4.467 4.320 -0.002 0.000 0.251 270 K C 0.816 177.452 176.600 0.061 0.000 0.944 270 K CA -0.226 56.118 56.287 0.095 0.000 0.829 270 K CB 1.699 34.251 32.500 0.087 0.000 1.125 270 K HN 0.284 nan 8.250 nan 0.000 0.430 271 E N -0.090 120.136 120.200 0.043 0.000 2.338 271 E HA -0.121 4.227 4.350 -0.002 0.000 0.197 271 E C 0.821 177.445 176.600 0.040 0.000 1.007 271 E CA 1.335 57.756 56.400 0.035 0.000 0.849 271 E CB -0.290 29.425 29.700 0.024 0.000 0.774 271 E HN 0.564 nan 8.360 nan 0.000 0.506 272 T N -0.981 113.599 114.554 0.042 0.000 2.985 272 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 272 T C 0.599 175.330 174.700 0.052 0.000 1.076 272 T CA 0.680 62.805 62.100 0.041 0.000 1.135 272 T CB -0.013 68.877 68.868 0.036 0.000 0.890 272 T HN 0.128 nan 8.240 nan 0.000 0.480 273 E N -0.236 120.002 120.200 0.063 0.000 2.393 273 E HA 0.696 5.045 4.350 -0.002 0.000 0.273 273 E C -1.570 175.081 176.600 0.085 0.000 0.918 273 E CA -0.990 55.456 56.400 0.076 0.000 0.773 273 E CB 2.370 32.119 29.700 0.081 0.000 1.275 273 E HN 0.242 nan 8.360 nan 0.000 0.451 274 A N 1.295 124.177 122.820 0.103 0.000 2.381 274 A HA 0.637 4.956 4.320 -0.002 0.000 0.299 274 A C -1.070 176.617 177.584 0.170 0.000 1.049 274 A CA -0.701 51.407 52.037 0.118 0.000 0.715 274 A CB 1.337 20.408 19.000 0.119 0.000 1.222 274 A HN 0.434 nan 8.150 nan 0.000 0.428 275 S N 1.249 117.043 115.700 0.156 0.000 2.537 275 S HA 0.891 5.360 4.470 -0.002 0.000 0.301 275 S C -0.561 174.168 174.600 0.215 0.000 1.092 275 S CA -0.577 57.713 58.200 0.151 0.000 1.048 275 S CB 1.016 64.269 63.200 0.088 0.000 1.053 275 S HN 1.087 nan 8.310 nan 0.000 0.501 276 F N -1.464 118.499 119.950 0.021 0.000 2.613 276 F HA 0.856 5.381 4.527 -0.002 0.000 0.314 276 F C -0.579 175.222 175.800 0.002 0.000 1.075 276 F CA -0.849 57.127 58.000 -0.040 0.000 0.945 276 F CB 1.277 40.217 39.000 -0.100 0.000 1.310 276 F HN 0.387 nan 8.300 nan 0.000 0.467 277 T N 0.767 115.308 114.554 -0.022 0.000 2.885 277 T HA 0.637 4.986 4.350 -0.002 0.000 0.285 277 T C -1.040 173.624 174.700 -0.059 0.000 1.019 277 T CA -0.448 61.609 62.100 -0.071 0.000 1.010 277 T CB 1.832 70.687 68.868 -0.022 0.000 1.022 277 T HN 0.821 nan 8.240 nan 0.000 0.466 278 T N 1.507 116.023 114.554 -0.063 0.000 2.933 278 T HA 0.667 5.016 4.350 -0.002 0.000 0.305 278 T C -1.501 173.238 174.700 0.065 0.000 1.092 278 T CA -0.518 61.488 62.100 -0.157 0.000 1.008 278 T CB 1.528 70.129 68.868 -0.445 0.000 1.102 278 T HN 0.551 nan 8.240 nan 0.000 0.469 279 S N 2.135 117.952 115.700 0.195 0.000 2.603 279 S HA 0.651 5.120 4.470 -0.002 0.000 0.274 279 S C -1.291 173.513 174.600 0.340 0.000 1.168 279 S CA -0.435 57.916 58.200 0.252 0.000 0.963 279 S CB 1.403 64.753 63.200 0.250 0.000 1.078 279 S HN 0.648 nan 8.310 nan 0.000 0.477 280 T N 4.482 119.201 114.554 0.276 0.000 2.824 280 T HA 0.473 4.822 4.350 -0.002 0.000 0.282 280 T C -0.801 173.974 174.700 0.125 0.000 0.993 280 T CA -0.722 61.511 62.100 0.221 0.000 0.967 280 T CB 1.235 70.237 68.868 0.224 0.000 0.960 280 T HN 0.759 nan 8.240 nan 0.000 0.441 281 K N 1.084 121.519 120.400 0.057 0.000 3.490 281 K HA -0.165 4.154 4.320 -0.002 0.000 0.273 281 K C 0.217 176.837 176.600 0.034 0.000 0.916 281 K CA 0.200 56.486 56.287 -0.002 0.000 0.718 281 K CB -1.236 31.248 32.500 -0.025 0.000 1.477 281 K HN 0.733 nan 8.250 nan 0.000 0.452 282 A N 0.691 123.549 122.820 0.062 0.000 2.286 282 A HA 0.681 5.000 4.320 -0.002 0.000 0.286 282 A C -0.196 177.402 177.584 0.023 0.000 1.097 282 A CA -0.205 51.874 52.037 0.071 0.000 0.821 282 A CB 0.700 19.794 19.000 0.156 0.000 1.076 282 A HN 0.531 nan 8.150 nan 0.000 0.490 283 W N 0.020 121.037 121.300 -0.472 0.000 2.799 283 W HA 0.475 5.133 4.660 -0.002 0.000 0.416 283 W C -2.192 173.919 176.519 -0.680 0.000 1.108 283 W CA -0.788 56.150 57.345 -0.679 0.000 1.169 283 W CB 0.957 30.252 29.460 -0.275 0.000 1.471 283 W HN 0.602 nan 8.180 nan 0.000 0.586 284 F N 2.161 121.697 119.950 -0.690 0.000 2.470 284 F HA 0.275 4.801 4.527 -0.001 0.000 0.329 284 F C 0.840 176.522 175.800 -0.197 0.000 1.072 284 F CA -0.883 56.827 58.000 -0.482 0.000 0.989 284 F CB 0.476 39.054 39.000 -0.703 0.000 1.193 284 F HN 0.143 nan 8.300 nan 0.000 0.481 285 N N -0.201 118.569 118.700 0.116 0.000 2.231 285 N HA -0.095 4.644 4.740 -0.002 0.000 0.223 285 N C 0.537 176.088 175.510 0.068 0.000 1.329 285 N CA 0.082 53.191 53.050 0.099 0.000 0.889 285 N CB 0.046 38.581 38.487 0.080 0.000 1.125 285 N HN 0.811 nan 8.380 nan 0.000 0.447 286 D N -1.163 119.279 120.400 0.070 0.000 2.190 286 D HA -0.188 4.451 4.640 -0.002 0.000 0.200 286 D C 1.078 177.383 176.300 0.007 0.000 0.992 286 D CA 1.003 55.037 54.000 0.057 0.000 0.854 286 D CB 0.020 40.852 40.800 0.053 0.000 0.936 286 D HN 0.377 nan 8.370 nan 0.000 0.462 287 L N -0.178 121.037 121.223 -0.013 0.000 2.640 287 L HA 0.239 4.578 4.340 -0.002 0.000 0.230 287 L C 0.437 177.241 176.870 -0.110 0.000 1.123 287 L CA 0.249 55.061 54.840 -0.048 0.000 0.900 287 L CB 0.090 42.133 42.059 -0.027 0.000 1.146 287 L HN 0.054 nan 8.230 nan 0.000 0.484 288 V N 0.042 119.862 119.914 -0.157 0.000 4.935 288 V HA -0.310 3.809 4.120 -0.002 0.000 0.273 288 V C 1.505 177.491 176.094 -0.180 0.000 0.517 288 V CA 1.361 63.471 62.300 -0.318 0.000 0.745 288 V CB -2.933 28.534 31.823 -0.594 0.000 0.647 288 V HN 0.657 nan 8.190 nan 0.000 1.220 289 T N -3.614 110.908 114.554 -0.053 0.000 3.040 289 T HA 0.688 5.037 4.350 -0.002 0.000 0.250 289 T C 0.457 175.199 174.700 0.070 0.000 1.058 289 T CA 0.742 62.839 62.100 -0.004 0.000 0.988 289 T CB 1.033 69.901 68.868 -0.001 0.000 0.993 289 T HN 2.008 nan 8.240 nan 0.000 0.519 290 A N 0.057 122.954 122.820 0.128 0.000 2.574 290 A HA 0.582 4.901 4.320 -0.002 0.000 0.297 290 A C -1.700 176.099 177.584 0.358 0.000 1.062 290 A CA -1.210 50.966 52.037 0.230 0.000 0.686 290 A CB 0.542 19.633 19.000 0.151 0.000 1.285 290 A HN 0.288 nan 8.150 nan 0.000 0.403 291 W N 1.264 122.628 121.300 0.107 0.000 2.181 291 W HA 0.341 5.000 4.660 -0.002 0.000 0.335 291 W C 1.615 178.140 176.519 0.011 0.000 1.310 291 W CA 0.582 57.930 57.345 0.005 0.000 1.226 291 W CB 0.978 30.414 29.460 -0.040 0.000 1.155 291 W HN 0.694 nan 8.180 nan 0.000 0.565 292 V N 1.765 121.812 119.914 0.221 0.000 2.667 292 V HA -0.019 4.100 4.120 -0.002 0.000 0.252 292 V C 0.343 176.535 176.094 0.163 0.000 1.065 292 V CA 1.782 64.183 62.300 0.168 0.000 1.083 292 V CB -0.087 31.821 31.823 0.142 0.000 0.692 292 V HN 0.400 nan 8.190 nan 0.000 0.468 293 S N 1.403 117.233 115.700 0.217 0.000 2.680 293 S HA 0.510 4.979 4.470 -0.002 0.000 0.262 293 S C -2.765 171.957 174.600 0.203 0.000 1.138 293 S CA -0.846 57.455 58.200 0.167 0.000 1.072 293 S CB 1.691 64.973 63.200 0.137 0.000 1.097 293 S HN 0.521 nan 8.310 nan 0.000 0.468 294 P HA 0.269 nan 4.420 nan 0.000 0.269 294 P C -2.683 174.579 177.300 -0.064 0.000 1.217 294 P CA -1.011 61.997 63.100 -0.154 0.000 0.783 294 P CB -0.823 30.734 31.700 -0.238 0.000 0.898 295 P HA 0.041 nan 4.420 nan 0.000 0.267 295 P C -0.116 177.144 177.300 -0.066 0.000 1.201 295 P CA 0.471 63.556 63.100 -0.025 0.000 0.775 295 P CB 0.188 31.864 31.700 -0.041 0.000 0.854 296 S N 0.875 116.538 115.700 -0.063 0.000 2.475 296 S HA 0.165 4.634 4.470 -0.002 0.000 0.281 296 S C -0.045 174.365 174.600 -0.318 0.000 1.198 296 S CA -0.480 57.600 58.200 -0.200 0.000 1.063 296 S CB 0.150 63.230 63.200 -0.199 0.000 0.972 296 S HN 0.423 nan 8.310 nan 0.000 0.486 297 E N 3.501 123.486 120.200 -0.359 0.000 2.200 297 E HA 0.188 4.537 4.350 -0.002 0.000 0.283 297 E C -0.891 175.362 176.600 -0.579 0.000 1.015 297 E CA -0.487 55.700 56.400 -0.356 0.000 0.819 297 E CB 0.451 30.043 29.700 -0.180 0.000 1.081 297 E HN 0.675 nan 8.360 nan 0.000 0.397 298 H N 2.805 121.577 119.070 -0.497 0.000 2.538 298 H HA 0.359 4.914 4.556 -0.002 0.000 0.353 298 H C -0.498 174.592 175.328 -0.396 0.000 1.109 298 H CA -0.866 54.877 56.048 -0.507 0.000 1.192 298 H CB 2.046 31.291 29.762 -0.860 0.000 1.555 298 H HN 0.581 nan 8.280 nan 0.000 0.518 299 T N 0.343 114.873 114.554 -0.041 0.000 2.893 299 T HA 0.466 4.815 4.350 -0.002 0.000 0.293 299 T C -1.153 173.606 174.700 0.098 0.000 1.027 299 T CA -0.743 61.383 62.100 0.044 0.000 0.988 299 T CB 1.810 70.698 68.868 0.034 0.000 1.043 299 T HN 0.308 nan 8.240 nan 0.000 0.461 300 V N 3.307 123.303 119.914 0.136 0.000 2.604 300 V HA 0.680 4.799 4.120 -0.002 0.000 0.305 300 V C -0.409 175.742 176.094 0.095 0.000 1.043 300 V CA -0.956 61.421 62.300 0.128 0.000 0.888 300 V CB 1.824 33.748 31.823 0.168 0.000 0.995 300 V HN 1.082 nan 8.190 nan 0.000 0.429 301 K N 3.312 123.756 120.400 0.074 0.000 2.368 301 K HA 0.381 4.700 4.320 -0.002 0.000 0.282 301 K C 0.017 176.654 176.600 0.061 0.000 1.035 301 K CA 0.455 56.777 56.287 0.059 0.000 0.973 301 K CB 0.776 33.304 32.500 0.047 0.000 0.957 301 K HN 0.885 nan 8.250 nan 0.000 0.474 302 T N 0.532 115.120 114.554 0.057 0.000 3.155 302 T HA 0.211 4.560 4.350 -0.002 0.000 0.384 302 T C 0.693 175.418 174.700 0.041 0.000 1.351 302 T CA -0.776 61.356 62.100 0.054 0.000 1.198 302 T CB 0.881 69.787 68.868 0.062 0.000 1.106 302 T HN 0.706 nan 8.240 nan 0.000 0.564 303 E N 1.488 121.709 120.200 0.034 0.000 2.110 303 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 303 E C 0.221 176.833 176.600 0.021 0.000 0.988 303 E CA 0.612 57.027 56.400 0.025 0.000 0.804 303 E CB 0.162 29.874 29.700 0.020 0.000 0.745 303 E HN 0.542 nan 8.360 nan 0.000 0.458 304 L N 2.124 123.361 121.223 0.024 0.000 2.264 304 L HA 0.299 4.638 4.340 -0.002 0.000 0.289 304 L C -2.381 174.504 176.870 0.025 0.000 1.044 304 L CA -2.364 52.487 54.840 0.019 0.000 0.807 304 L CB 1.172 43.241 42.059 0.016 0.000 1.192 304 L HN -0.175 nan 8.230 nan 0.000 0.425 305 P HA -0.021 nan 4.420 nan 0.000 0.267 305 P C -0.046 177.271 177.300 0.028 0.000 1.201 305 P CA -0.113 63.001 63.100 0.023 0.000 0.775 305 P CB 0.342 32.049 31.700 0.012 0.000 0.854 306 Q N 2.337 122.166 119.800 0.047 0.000 2.084 306 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 306 Q C 1.460 177.487 176.000 0.044 0.000 0.978 306 Q CA 1.356 57.204 55.803 0.075 0.000 0.844 306 Q CB -0.528 28.279 28.738 0.115 0.000 0.898 306 Q HN 0.521 nan 8.270 nan 0.000 0.426 307 E N 1.537 121.745 120.200 0.012 0.000 2.110 307 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 307 E C 1.975 178.523 176.600 -0.088 0.000 0.988 307 E CA 1.397 57.769 56.400 -0.046 0.000 0.804 307 E CB -0.407 29.265 29.700 -0.047 0.000 0.745 307 E HN 0.451 nan 8.360 nan 0.000 0.458 308 A N 1.497 124.286 122.820 -0.051 0.000 1.972 308 A HA -0.070 4.249 4.320 -0.002 0.000 0.219 308 A C 1.808 179.354 177.584 -0.063 0.000 1.169 308 A CA 0.955 52.962 52.037 -0.051 0.000 0.635 308 A CB -0.733 18.254 19.000 -0.021 0.000 0.810 308 A HN 0.421 nan 8.150 nan 0.000 0.446 312 R N 0.990 121.438 120.500 -0.087 0.000 2.162 312 R HA -0.301 4.038 4.340 -0.002 0.000 0.245 312 R C 2.154 178.410 176.300 -0.074 0.000 1.129 312 R CA 2.946 59.006 56.100 -0.066 0.000 0.940 312 R CB -0.710 29.559 30.300 -0.052 0.000 0.875 312 R HN 0.818 nan 8.270 nan 0.000 0.437 313 E N -0.412 119.727 120.200 -0.101 0.000 2.106 313 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 313 E C 1.835 178.373 176.600 -0.102 0.000 0.984 313 E CA 1.038 57.390 56.400 -0.080 0.000 0.806 313 E CB -0.504 29.165 29.700 -0.052 0.000 0.750 313 E HN 0.297 nan 8.360 nan 0.000 0.458 314 F N 1.061 120.821 119.950 -0.318 0.000 2.095 314 F HA 0.026 4.552 4.527 -0.002 0.000 0.298 314 F C 1.140 176.816 175.800 -0.207 0.000 1.104 314 F CA 1.083 58.906 58.000 -0.295 0.000 1.232 314 F CB -0.923 37.901 39.000 -0.293 0.000 0.987 314 F HN 0.048 nan 8.300 nan 0.000 0.475 322 K N 1.229 121.608 120.400 -0.034 0.000 2.148 322 K HA 0.047 4.366 4.320 -0.002 0.000 0.204 322 K C 1.125 177.715 176.600 -0.016 0.000 1.050 322 K CA 1.913 58.195 56.287 -0.009 0.000 0.942 322 K CB -0.054 32.429 32.500 -0.028 0.000 0.724 322 K HN 0.480 nan 8.250 nan 0.000 0.446 323 N N -0.065 118.617 118.700 -0.031 0.000 2.454 323 N HA -0.013 4.726 4.740 -0.002 0.000 0.177 323 N C 0.834 176.333 175.510 -0.018 0.000 1.049 323 N CA 0.718 53.753 53.050 -0.025 0.000 0.887 323 N CB 0.244 38.711 38.487 -0.034 0.000 1.095 323 N HN 0.081 nan 8.380 nan 0.000 0.446 324 N N -0.496 118.193 118.700 -0.018 0.000 2.227 324 N HA 0.181 4.920 4.740 -0.002 0.000 0.196 324 N C 0.490 175.997 175.510 -0.005 0.000 1.142 324 N CA 0.605 53.648 53.050 -0.012 0.000 0.887 324 N CB 0.905 39.384 38.487 -0.014 0.000 1.022 324 N HN 0.215 nan 8.380 nan 0.000 0.500 325 G N -0.048 108.751 108.800 -0.002 0.000 2.149 325 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.235 325 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.235 325 G C 0.193 175.099 174.900 0.010 0.000 1.018 325 G CA 0.258 45.361 45.100 0.006 0.000 0.728 325 G HN 0.550 nan 8.290 nan 0.000 0.508 326 A N -0.337 122.489 122.820 0.009 0.000 2.287 326 A HA 0.697 5.016 4.320 -0.002 0.000 0.273 326 A C 0.861 178.462 177.584 0.028 0.000 1.091 326 A CA -0.150 51.897 52.037 0.017 0.000 0.817 326 A CB 0.570 19.578 19.000 0.015 0.000 1.069 326 A HN 0.336 nan 8.150 nan 0.000 0.492 327 K N 0.893 121.313 120.400 0.033 0.000 2.219 327 K HA 0.278 4.597 4.320 -0.002 0.000 0.258 327 K C -2.300 174.338 176.600 0.063 0.000 1.008 327 K CA -1.236 55.077 56.287 0.044 0.000 0.928 327 K CB -0.118 32.406 32.500 0.039 0.000 0.983 327 K HN 0.519 nan 8.250 nan 0.000 0.484 328 P HA -0.044 nan 4.420 nan 0.000 0.267 328 P C -0.507 176.870 177.300 0.129 0.000 1.200 328 P CA -0.043 63.126 63.100 0.115 0.000 0.772 328 P CB 0.356 32.135 31.700 0.131 0.000 0.855 329 D N 1.583 122.094 120.400 0.183 0.000 2.342 329 D HA 0.106 4.745 4.640 -0.002 0.000 0.260 329 D C 1.653 178.098 176.300 0.242 0.000 1.278 329 D CA 0.264 54.397 54.000 0.221 0.000 0.910 329 D CB 0.094 41.099 40.800 0.343 0.000 1.079 329 D HN 0.458 nan 8.370 nan 0.000 0.496 330 G N 3.199 112.082 108.800 0.137 0.000 2.535 330 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 330 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 330 G C 1.257 176.173 174.900 0.026 0.000 1.122 330 G CA 0.395 45.551 45.100 0.092 0.000 0.769 330 G HN 0.654 nan 8.290 nan 0.000 0.549 331 Y N 0.389 120.593 120.300 -0.159 0.000 2.114 331 Y HA -0.276 4.273 4.550 -0.002 0.000 0.282 331 Y C 2.443 178.081 175.900 -0.437 0.000 1.165 331 Y CA 2.061 59.904 58.100 -0.428 0.000 1.148 331 Y CB -0.214 37.807 38.460 -0.731 0.000 0.972 331 Y HN 0.313 nan 8.280 nan 0.000 0.504 332 W N 0.927 122.339 121.300 0.185 0.000 2.353 332 W HA -0.122 4.537 4.660 -0.002 0.000 0.319 332 W C -0.197 176.360 176.519 0.065 0.000 1.207 332 W CA 1.467 58.901 57.345 0.149 0.000 1.291 332 W CB -2.092 27.523 29.460 0.258 0.000 1.159 332 W HN 0.121 nan 8.180 nan 0.000 0.478 333 P HA -0.163 nan 4.420 nan 0.000 0.220 333 P C 1.659 179.094 177.300 0.225 0.000 1.148 333 P CA 2.230 65.537 63.100 0.345 0.000 0.803 333 P CB -0.156 31.680 31.700 0.228 0.000 0.782 334 S N -0.646 115.055 115.700 0.002 0.000 2.345 334 S HA -0.113 4.356 4.470 -0.002 0.000 0.219 334 S C 1.890 176.373 174.600 -0.195 0.000 1.031 334 S CA 0.573 58.715 58.200 -0.097 0.000 0.984 334 S CB -0.988 62.092 63.200 -0.200 0.000 0.874 334 S HN -0.100 nan 8.310 nan 0.000 0.451 335 I N 2.000 122.301 120.570 -0.449 0.000 2.194 335 I HA -0.139 4.029 4.170 -0.002 0.000 0.246 335 I C 2.306 178.325 176.117 -0.162 0.000 1.093 335 I CA 1.624 62.677 61.300 -0.412 0.000 1.355 335 I CB -0.787 36.816 38.000 -0.663 0.000 1.046 335 I HN 0.256 nan 8.210 nan 0.000 0.413 336 S N 0.052 115.732 115.700 -0.033 0.000 2.383 336 S HA -0.178 4.290 4.470 -0.002 0.000 0.227 336 S C 2.109 176.598 174.600 -0.185 0.000 1.026 336 S CA 1.272 59.450 58.200 -0.037 0.000 0.981 336 S CB -0.392 62.813 63.200 0.008 0.000 0.818 336 S HN 0.498 nan 8.310 nan 0.000 0.472 337 R N 1.426 121.939 120.500 0.021 0.000 2.075 337 R HA -0.017 4.321 4.340 -0.002 0.000 0.232 337 R C 2.014 178.295 176.300 -0.031 0.000 1.126 337 R CA 1.266 57.423 56.100 0.095 0.000 0.963 337 R CB -0.087 30.382 30.300 0.281 0.000 0.858 337 R HN 0.264 nan 8.270 nan 0.000 0.435 338 K N -0.428 119.933 120.400 -0.066 0.000 2.026 338 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 338 K C 2.187 178.690 176.600 -0.163 0.000 1.048 338 K CA 1.926 58.163 56.287 -0.084 0.000 0.929 338 K CB -0.351 32.112 32.500 -0.062 0.000 0.713 338 K HN 0.236 nan 8.250 nan 0.000 0.439 339 T N 0.112 114.497 114.554 -0.282 0.000 2.788 339 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 339 T C 2.023 176.422 174.700 -0.501 0.000 1.044 339 T CA 1.631 63.417 62.100 -0.523 0.000 1.139 339 T CB -0.065 68.260 68.868 -0.905 0.000 0.867 339 T HN 0.122 nan 8.240 nan 0.000 0.454 340 Q N -0.217 119.395 119.800 -0.313 0.000 2.230 340 Q HA 0.122 4.461 4.340 -0.002 0.000 0.202 340 Q C 2.003 177.969 176.000 -0.056 0.000 0.963 340 Q CA 0.933 56.686 55.803 -0.084 0.000 0.866 340 Q CB -0.564 28.156 28.738 -0.030 0.000 0.931 340 Q HN 0.557 nan 8.270 nan 0.000 0.452 341 L N -0.947 120.230 121.223 -0.077 0.000 2.072 341 L HA -0.032 4.307 4.340 -0.002 0.000 0.205 341 L C 1.884 178.711 176.870 -0.072 0.000 1.079 341 L CA 1.330 56.141 54.840 -0.048 0.000 0.752 341 L CB -0.500 41.535 42.059 -0.041 0.000 0.906 341 L HN 0.123 nan 8.230 nan 0.000 0.436 342 V N -1.404 118.445 119.914 -0.109 0.000 2.358 342 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 342 V C 2.535 178.574 176.094 -0.092 0.000 1.047 342 V CA 1.441 63.674 62.300 -0.112 0.000 1.035 342 V CB -0.530 31.216 31.823 -0.128 0.000 0.658 342 V HN 0.290 nan 8.190 nan 0.000 0.452 343 V N 0.726 120.584 119.914 -0.093 0.000 2.277 343 V HA -0.363 3.756 4.120 -0.002 0.000 0.253 343 V C 2.268 178.347 176.094 -0.026 0.000 1.067 343 V CA 2.542 64.820 62.300 -0.036 0.000 1.047 343 V CB -0.704 31.137 31.823 0.031 0.000 0.649 343 V HN 0.607 nan 8.190 nan 0.000 0.447 344 D N -0.305 120.081 120.400 -0.024 0.000 2.162 344 D HA -0.011 4.628 4.640 -0.002 0.000 0.203 344 D C 2.241 178.519 176.300 -0.036 0.000 0.967 344 D CA 1.379 55.368 54.000 -0.020 0.000 0.840 344 D CB -0.411 40.386 40.800 -0.006 0.000 0.972 344 D HN 0.443 nan 8.370 nan 0.000 0.482 345 A N 0.972 123.763 122.820 -0.048 0.000 1.892 345 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 345 A C 2.526 180.074 177.584 -0.060 0.000 1.188 345 A CA 1.558 53.561 52.037 -0.057 0.000 0.631 345 A CB -0.881 18.075 19.000 -0.074 0.000 0.822 345 A HN 0.149 nan 8.150 nan 0.000 0.447 346 V N 0.402 120.277 119.914 -0.066 0.000 2.295 346 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 346 V C 2.598 178.652 176.094 -0.066 0.000 1.049 346 V CA 2.336 64.593 62.300 -0.071 0.000 1.024 346 V CB -0.633 31.138 31.823 -0.087 0.000 0.648 346 V HN 0.673 nan 8.190 nan 0.000 0.447 347 K N 0.126 120.491 120.400 -0.058 0.000 2.097 347 K HA -0.229 4.090 4.320 -0.002 0.000 0.205 347 K C 2.183 178.741 176.600 -0.070 0.000 1.050 347 K CA 1.880 58.132 56.287 -0.058 0.000 0.938 347 K CB -0.102 32.374 32.500 -0.038 0.000 0.718 347 K HN 0.590 nan 8.250 nan 0.000 0.442 348 E N 0.009 120.173 120.200 -0.060 0.000 2.285 348 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 348 E C 1.759 178.311 176.600 -0.080 0.000 0.997 348 E CA 0.528 56.890 56.400 -0.063 0.000 0.845 348 E CB 0.102 29.774 29.700 -0.046 0.000 0.782 348 E HN 0.197 nan 8.360 nan 0.000 0.491 349 S N -0.418 115.235 115.700 -0.078 0.000 2.357 349 S HA -0.103 4.366 4.470 -0.002 0.000 0.221 349 S C 1.990 176.474 174.600 -0.193 0.000 1.031 349 S CA 1.121 59.274 58.200 -0.078 0.000 0.982 349 S CB -0.138 63.049 63.200 -0.022 0.000 0.853 349 S HN 0.211 nan 8.310 nan 0.000 0.458 350 V N 2.986 122.755 119.914 -0.242 0.000 2.231 350 V HA -0.208 3.910 4.120 -0.002 0.000 0.248 350 V C 2.319 178.175 176.094 -0.398 0.000 1.054 350 V CA 2.308 64.319 62.300 -0.481 0.000 1.015 350 V CB -0.938 30.727 31.823 -0.263 0.000 0.638 350 V HN 0.508 nan 8.190 nan 0.000 0.444 351 D N 0.386 120.658 120.400 -0.214 0.000 2.116 351 D HA -0.187 4.452 4.640 -0.002 0.000 0.193 351 D C 1.802 178.010 176.300 -0.153 0.000 0.998 351 D CA 1.298 55.206 54.000 -0.153 0.000 0.836 351 D CB -0.371 40.373 40.800 -0.093 0.000 0.951 351 D HN 0.432 nan 8.370 nan 0.000 0.449 352 K N 0.787 121.105 120.400 -0.137 0.000 2.743 352 K HA -0.033 4.286 4.320 -0.002 0.000 0.219 352 K C 0.103 176.627 176.600 -0.127 0.000 1.003 352 K CA -0.055 56.170 56.287 -0.103 0.000 1.156 352 K CB -0.362 32.099 32.500 -0.066 0.000 0.932 352 K HN 0.021 nan 8.250 nan 0.000 0.490 353 N N 0.214 118.772 118.700 -0.237 0.000 2.776 353 N HA -0.274 4.465 4.740 -0.002 0.000 0.250 353 N C -1.232 174.229 175.510 -0.080 0.000 1.112 353 N CA 0.914 53.834 53.050 -0.217 0.000 0.733 353 N CB -1.731 36.741 38.487 -0.024 0.000 1.097 353 N HN 0.501 nan 8.380 nan 0.000 0.558 354 Y N -3.055 117.256 120.300 0.019 0.000 4.333 354 Y HA -0.290 4.259 4.550 -0.002 0.000 0.243 354 Y C 0.741 176.655 175.900 0.025 0.000 1.191 354 Y CA 0.755 58.872 58.100 0.029 0.000 2.085 354 Y CB -1.853 36.636 38.460 0.050 0.000 1.627 354 Y HN 0.527 nan 8.280 nan 0.000 0.716 355 Q N 1.566 121.409 119.800 0.072 0.000 2.340 355 Q HA 0.161 4.500 4.340 -0.002 0.000 0.249 355 Q C 0.245 176.268 176.000 0.038 0.000 0.957 355 Q CA -0.486 55.346 55.803 0.048 0.000 0.882 355 Q CB 0.979 29.724 28.738 0.012 0.000 1.235 355 Q HN 0.457 nan 8.270 nan 0.000 0.439 356 Q N 3.375 123.195 119.800 0.033 0.000 2.297 356 Q HA 0.147 4.486 4.340 -0.002 0.000 0.267 356 Q C -0.828 175.170 176.000 -0.004 0.000 1.006 356 Q CA -0.194 55.620 55.803 0.019 0.000 0.896 356 Q CB 0.547 29.296 28.738 0.018 0.000 1.186 356 Q HN 0.504 nan 8.270 nan 0.000 0.392 357 I N 2.718 123.276 120.570 -0.020 0.000 2.339 357 I HA 0.130 4.299 4.170 -0.002 0.000 0.290 357 I C 0.370 176.459 176.117 -0.047 0.000 0.994 357 I CA -0.122 61.158 61.300 -0.033 0.000 1.191 357 I CB 1.265 39.240 38.000 -0.041 0.000 1.343 357 I HN 0.469 nan 8.210 nan 0.000 0.458 358 S N 6.034 121.709 115.700 -0.041 0.000 2.545 358 S HA 0.415 4.884 4.470 -0.002 0.000 0.275 358 S C 0.843 175.410 174.600 -0.055 0.000 1.299 358 S CA -0.453 57.718 58.200 -0.048 0.000 1.048 358 S CB 0.554 63.734 63.200 -0.033 0.000 0.938 358 S HN 0.536 nan 8.310 nan 0.000 0.496 359 L N 3.536 124.716 121.223 -0.072 0.000 2.700 359 L HA 0.198 4.537 4.340 -0.002 0.000 0.234 359 L C 1.182 178.022 176.870 -0.050 0.000 1.156 359 L CA -0.177 54.621 54.840 -0.070 0.000 0.946 359 L CB -0.094 41.904 42.059 -0.103 0.000 1.216 359 L HN 0.533 nan 8.230 nan 0.000 0.493 360 S N 0.000 115.676 115.700 -0.040 0.000 2.498 360 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 360 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 360 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517