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 1q4c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SCQSALSKDP NEKRDHMVLL EFVTAAGIT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 K N 0.746 121.129 120.400 -0.029 0.000 1.969 3 K HA 0.009 4.327 4.320 -0.002 0.000 0.216 3 K C 1.865 178.461 176.600 -0.007 0.000 1.048 3 K CA 1.944 58.216 56.287 -0.024 0.000 0.948 3 K CB -1.312 31.172 32.500 -0.028 0.000 0.726 3 K HN 0.604 nan 8.250 nan 0.000 0.442 4 G N 1.090 109.902 108.800 0.021 0.000 2.448 4 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 4 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 4 G C 1.415 176.437 174.900 0.203 0.000 1.127 4 G CA 0.823 45.990 45.100 0.112 0.000 0.766 4 G HN 0.625 nan 8.290 nan 0.000 0.552 5 E N 0.328 120.590 120.200 0.103 0.000 2.114 5 E HA -0.253 4.095 4.350 -0.002 0.000 0.199 5 E C 2.186 178.876 176.600 0.151 0.000 1.008 5 E CA 1.420 57.886 56.400 0.110 0.000 0.810 5 E CB -0.195 29.515 29.700 0.016 0.000 0.739 5 E HN 0.648 nan 8.360 nan 0.000 0.456 6 E N -0.059 120.182 120.200 0.067 0.000 2.338 6 E HA -0.133 4.215 4.350 -0.002 0.000 0.197 6 E C 1.913 178.502 176.600 -0.018 0.000 1.007 6 E CA 0.267 56.681 56.400 0.023 0.000 0.849 6 E CB 0.033 29.722 29.700 -0.019 0.000 0.774 6 E HN 0.359 nan 8.360 nan 0.000 0.506 7 L N -0.319 120.873 121.223 -0.051 0.000 2.478 7 L HA -0.020 4.318 4.340 -0.002 0.000 0.223 7 L C 0.780 177.407 176.870 -0.405 0.000 1.140 7 L CA 0.378 55.020 54.840 -0.330 0.000 0.842 7 L CB 0.078 41.773 42.059 -0.606 0.000 0.953 7 L HN 0.148 nan 8.230 nan 0.000 0.452 8 F N -1.557 118.420 119.950 0.044 0.000 2.668 8 F HA 0.071 4.597 4.527 -0.002 0.000 0.301 8 F C 2.138 177.985 175.800 0.078 0.000 1.106 8 F CA 0.053 58.110 58.000 0.095 0.000 1.289 8 F CB -0.272 38.755 39.000 0.044 0.000 1.006 8 F HN -0.027 nan 8.300 nan 0.000 0.535 9 T N -2.744 111.901 114.554 0.151 0.000 3.035 9 T HA 0.251 4.600 4.350 -0.002 0.000 0.268 9 T C 1.170 175.926 174.700 0.093 0.000 1.109 9 T CA 0.800 62.959 62.100 0.099 0.000 1.119 9 T CB -0.145 68.754 68.868 0.052 0.000 0.900 9 T HN 0.217 nan 8.240 nan 0.000 0.503 10 G N 0.342 109.207 108.800 0.107 0.000 3.211 10 G HA2 0.565 4.524 3.960 -0.002 0.000 0.262 10 G HA3 0.565 4.524 3.960 -0.002 0.000 0.262 10 G C -1.178 173.815 174.900 0.155 0.000 1.352 10 G CA -0.776 44.391 45.100 0.112 0.000 1.004 10 G HN 0.195 nan 8.290 nan 0.000 0.559 11 V N 0.318 120.308 119.914 0.127 0.000 2.508 11 V HA 0.361 4.479 4.120 -0.002 0.000 0.281 11 V C -0.067 176.093 176.094 0.109 0.000 1.041 11 V CA -0.218 62.152 62.300 0.118 0.000 1.016 11 V CB 0.955 32.821 31.823 0.072 0.000 0.984 11 V HN 0.376 nan 8.190 nan 0.000 0.478 12 V N 7.999 128.001 119.914 0.146 0.000 2.448 12 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 12 V C -2.142 173.990 176.094 0.063 0.000 1.025 12 V CA -1.841 60.561 62.300 0.170 0.000 0.859 12 V CB 2.152 34.208 31.823 0.389 0.000 0.988 12 V HN 0.739 nan 8.190 nan 0.000 0.431 13 P HA 0.385 nan 4.420 nan 0.000 0.275 13 P C -0.915 176.371 177.300 -0.023 0.000 1.228 13 P CA 0.001 63.090 63.100 -0.019 0.000 0.786 13 P CB 1.281 32.977 31.700 -0.005 0.000 0.927 14 I N 2.474 122.991 120.570 -0.088 0.000 2.608 14 I HA 0.411 4.580 4.170 -0.002 0.000 0.295 14 I C -0.067 175.998 176.117 -0.086 0.000 1.049 14 I CA -0.974 60.280 61.300 -0.076 0.000 1.063 14 I CB 1.967 39.885 38.000 -0.136 0.000 1.248 14 I HN 0.093 nan 8.210 nan 0.000 0.424 15 L N 6.078 127.271 121.223 -0.050 0.000 2.385 15 L HA 0.676 5.014 4.340 -0.002 0.000 0.273 15 L C -1.057 175.810 176.870 -0.005 0.000 0.990 15 L CA -0.909 53.902 54.840 -0.048 0.000 0.821 15 L CB 2.254 44.295 42.059 -0.030 0.000 1.279 15 L HN 0.233 nan 8.230 nan 0.000 0.412 16 V N 2.274 122.190 119.914 0.003 0.000 2.588 16 V HA 0.510 4.629 4.120 -0.002 0.000 0.304 16 V C -0.633 175.519 176.094 0.097 0.000 1.042 16 V CA -0.625 61.735 62.300 0.099 0.000 0.877 16 V CB 2.138 34.093 31.823 0.220 0.000 0.996 16 V HN 0.627 nan 8.190 nan 0.000 0.425 17 E N 4.455 124.725 120.200 0.117 0.000 2.241 17 E HA 0.560 4.909 4.350 -0.002 0.000 0.263 17 E C -1.321 175.358 176.600 0.131 0.000 0.882 17 E CA -0.424 56.039 56.400 0.104 0.000 0.769 17 E CB 3.086 32.822 29.700 0.060 0.000 1.185 17 E HN 0.633 nan 8.360 nan 0.000 0.415 18 L N 2.254 123.569 121.223 0.153 0.000 2.381 18 L HA 0.552 4.891 4.340 -0.002 0.000 0.268 18 L C -1.317 175.547 176.870 -0.009 0.000 0.997 18 L CA -0.551 54.360 54.840 0.119 0.000 0.818 18 L CB 1.799 44.023 42.059 0.275 0.000 1.310 18 L HN 0.229 nan 8.230 nan 0.000 0.416 19 D N 3.527 123.862 120.400 -0.109 0.000 2.502 19 D HA 0.653 5.292 4.640 -0.002 0.000 0.249 19 D C -0.509 175.548 176.300 -0.404 0.000 1.092 19 D CA -0.070 53.794 54.000 -0.227 0.000 0.839 19 D CB 2.295 43.014 40.800 -0.135 0.000 1.264 19 D HN 0.776 nan 8.370 nan 0.000 0.511 20 G N 0.474 108.794 108.800 -0.801 0.000 2.605 20 G HA2 0.495 4.453 3.960 -0.002 0.000 0.296 20 G HA3 0.495 4.453 3.960 -0.002 0.000 0.296 20 G C -1.549 172.940 174.900 -0.685 0.000 1.304 20 G CA -0.477 44.054 45.100 -0.948 0.000 0.941 20 G HN 0.293 nan 8.290 nan 0.000 0.475 21 D N 0.210 120.439 120.400 -0.286 0.000 2.478 21 D HA 0.376 5.015 4.640 -0.002 0.000 0.240 21 D C -1.294 175.049 176.300 0.071 0.000 1.364 21 D CA -0.239 53.737 54.000 -0.039 0.000 0.987 21 D CB 1.863 42.637 40.800 -0.043 0.000 1.328 21 D HN 0.181 nan 8.370 nan 0.000 0.584 22 V N 4.607 124.638 119.914 0.194 0.000 2.350 22 V HA 0.303 4.421 4.120 -0.002 0.000 0.285 22 V C 0.344 176.569 176.094 0.218 0.000 1.014 22 V CA -0.776 61.618 62.300 0.156 0.000 0.831 22 V CB 1.083 32.905 31.823 -0.001 0.000 1.000 22 V HN 0.669 nan 8.190 nan 0.000 0.433 23 N N 4.147 122.982 118.700 0.225 0.000 2.721 23 N HA -0.221 4.517 4.740 -0.002 0.000 0.249 23 N C 1.168 176.728 175.510 0.084 0.000 1.072 23 N CA 1.853 55.026 53.050 0.204 0.000 0.710 23 N CB -1.003 37.649 38.487 0.274 0.000 0.993 23 N HN 1.426 nan 8.380 nan 0.000 0.547 24 G N -2.291 106.534 108.800 0.041 0.000 2.195 24 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.246 24 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.246 24 G C -0.184 174.637 174.900 -0.132 0.000 0.984 24 G CA 0.332 45.391 45.100 -0.069 0.000 0.633 24 G HN 0.685 nan 8.290 nan 0.000 0.525 25 H N 1.591 120.695 119.070 0.056 0.000 2.846 25 H HA 0.521 5.075 4.556 -0.003 0.000 0.278 25 H C 0.522 175.958 175.328 0.180 0.000 1.117 25 H CA 0.143 56.238 56.048 0.077 0.000 1.406 25 H CB 0.621 30.396 29.762 0.022 0.000 1.445 25 H HN 0.266 nan 8.280 nan 0.000 0.469 26 K N 3.948 124.473 120.400 0.207 0.000 2.143 26 K HA 0.424 4.742 4.320 -0.002 0.000 0.272 26 K C -0.840 175.923 176.600 0.272 0.000 1.001 26 K CA -0.565 55.812 56.287 0.151 0.000 0.915 26 K CB 1.102 33.623 32.500 0.035 0.000 1.047 26 K HN 0.463 nan 8.250 nan 0.000 0.458 27 F N -2.319 117.621 119.950 -0.015 0.000 2.773 27 F HA 0.582 5.108 4.527 -0.003 0.000 0.314 27 F C -1.171 174.628 175.800 -0.000 0.000 1.160 27 F CA -1.017 56.975 58.000 -0.014 0.000 0.920 27 F CB 1.291 40.263 39.000 -0.047 0.000 1.323 27 F HN 0.259 nan 8.300 nan 0.000 0.457 28 S N 0.621 116.411 115.700 0.151 0.000 2.549 28 S HA 0.861 5.330 4.470 -0.002 0.000 0.280 28 S C -1.539 173.200 174.600 0.233 0.000 1.109 28 S CA -0.759 57.488 58.200 0.079 0.000 0.905 28 S CB 2.208 65.439 63.200 0.052 0.000 1.081 28 S HN 0.667 nan 8.310 nan 0.000 0.477 29 V N 1.777 121.834 119.914 0.238 0.000 2.760 29 V HA 0.654 4.773 4.120 -0.002 0.000 0.309 29 V C -0.657 175.563 176.094 0.210 0.000 1.077 29 V CA -0.589 61.896 62.300 0.309 0.000 0.910 29 V CB 2.283 34.391 31.823 0.475 0.000 1.008 29 V HN 0.855 nan 8.190 nan 0.000 0.424 30 S N 1.958 117.762 115.700 0.173 0.000 2.502 30 S HA 0.844 5.312 4.470 -0.002 0.000 0.304 30 S C 0.089 174.706 174.600 0.028 0.000 1.097 30 S CA -0.479 57.773 58.200 0.087 0.000 1.045 30 S CB 1.838 65.069 63.200 0.051 0.000 1.019 30 S HN 1.146 nan 8.310 nan 0.000 0.481 31 G N 1.582 110.345 108.800 -0.062 0.000 2.519 31 G HA2 0.726 4.685 3.960 -0.002 0.000 0.307 31 G HA3 0.726 4.685 3.960 -0.002 0.000 0.307 31 G C -1.475 173.224 174.900 -0.335 0.000 1.266 31 G CA -0.645 44.232 45.100 -0.370 0.000 0.970 31 G HN 0.581 nan 8.290 nan 0.000 0.481 32 E N -0.606 119.341 120.200 -0.421 0.000 2.356 32 E HA 0.694 5.042 4.350 -0.002 0.000 0.275 32 E C -0.069 176.337 176.600 -0.325 0.000 0.904 32 E CA -0.744 55.485 56.400 -0.285 0.000 0.757 32 E CB 2.734 32.318 29.700 -0.193 0.000 1.232 32 E HN 0.919 nan 8.360 nan 0.000 0.442 33 G N 1.286 109.938 108.800 -0.248 0.000 2.393 33 G HA2 0.375 4.334 3.960 -0.002 0.000 0.264 33 G HA3 0.375 4.334 3.960 -0.002 0.000 0.264 33 G C -1.697 173.080 174.900 -0.206 0.000 1.221 33 G CA -0.656 44.300 45.100 -0.240 0.000 0.912 33 G HN 0.574 nan 8.290 nan 0.000 0.483 34 E N -1.393 118.666 120.200 -0.235 0.000 2.392 34 E HA 0.635 4.983 4.350 -0.002 0.000 0.279 34 E C -0.541 175.831 176.600 -0.379 0.000 0.964 34 E CA -0.967 55.287 56.400 -0.244 0.000 0.777 34 E CB 1.989 31.606 29.700 -0.139 0.000 1.249 34 E HN 1.191 nan 8.360 nan 0.000 0.449 35 G N 0.483 108.964 108.800 -0.532 0.000 2.524 35 G HA2 0.480 4.439 3.960 -0.002 0.000 0.310 35 G HA3 0.480 4.439 3.960 -0.002 0.000 0.310 35 G C -1.546 173.280 174.900 -0.122 0.000 1.279 35 G CA -0.491 44.162 45.100 -0.745 0.000 0.974 35 G HN 0.441 nan 8.290 nan 0.000 0.484 36 D N 1.190 121.645 120.400 0.092 0.000 2.363 36 D HA 0.436 5.075 4.640 -0.002 0.000 0.258 36 D C 1.186 177.674 176.300 0.314 0.000 1.259 36 D CA -0.108 54.052 54.000 0.267 0.000 0.921 36 D CB 1.245 42.216 40.800 0.284 0.000 1.201 36 D HN 0.378 nan 8.370 nan 0.000 0.524 37 A N 1.923 124.995 122.820 0.419 0.000 2.076 37 A HA -0.136 4.182 4.320 -0.002 0.000 0.220 37 A C 1.995 179.634 177.584 0.092 0.000 1.160 37 A CA 1.538 53.749 52.037 0.291 0.000 0.653 37 A CB -0.325 18.828 19.000 0.256 0.000 0.801 37 A HN 0.508 nan 8.150 nan 0.000 0.455 38 T N -1.207 113.318 114.554 -0.049 0.000 2.803 38 T HA -0.159 4.189 4.350 -0.002 0.000 0.269 38 T C 0.869 175.233 174.700 -0.560 0.000 1.052 38 T CA 1.816 63.691 62.100 -0.376 0.000 1.136 38 T CB -0.383 68.101 68.868 -0.639 0.000 0.864 38 T HN 0.697 nan 8.240 nan 0.000 0.467 39 Y N -0.430 119.962 120.300 0.154 0.000 2.612 39 Y HA 0.473 5.022 4.550 -0.003 0.000 0.250 39 Y C 1.618 177.648 175.900 0.216 0.000 1.175 39 Y CA -0.853 57.347 58.100 0.166 0.000 1.205 39 Y CB -0.094 38.475 38.460 0.183 0.000 1.201 39 Y HN 0.183 nan 8.280 nan 0.000 0.532 40 G N 1.462 110.407 108.800 0.241 0.000 2.283 40 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.280 40 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.280 40 G C 0.177 175.202 174.900 0.208 0.000 1.029 40 G CA 0.534 45.763 45.100 0.215 0.000 0.840 40 G HN 0.379 nan 8.290 nan 0.000 0.505 41 K N -0.300 120.210 120.400 0.183 0.000 2.206 41 K HA 0.752 5.071 4.320 -0.002 0.000 0.264 41 K C -0.158 176.333 176.600 -0.181 0.000 0.967 41 K CA -0.906 55.334 56.287 -0.079 0.000 0.844 41 K CB 0.667 33.207 32.500 0.067 0.000 1.099 41 K HN 0.163 nan 8.250 nan 0.000 0.441 42 L N 3.122 124.144 121.223 -0.334 0.000 2.408 42 L HA 0.449 4.788 4.340 -0.002 0.000 0.268 42 L C -0.756 175.938 176.870 -0.295 0.000 0.986 42 L CA -0.817 53.842 54.840 -0.301 0.000 0.820 42 L CB 2.393 44.323 42.059 -0.215 0.000 1.303 42 L HN 0.798 nan 8.230 nan 0.000 0.411 43 T N 1.291 115.692 114.554 -0.255 0.000 2.881 43 T HA 0.822 5.170 4.350 -0.002 0.000 0.291 43 T C -0.804 173.761 174.700 -0.225 0.000 0.990 43 T CA -0.620 61.355 62.100 -0.208 0.000 0.976 43 T CB 1.447 70.212 68.868 -0.171 0.000 0.970 43 T HN 0.284 nan 8.240 nan 0.000 0.438 44 L N 1.501 122.585 121.223 -0.230 0.000 2.469 44 L HA 0.706 5.045 4.340 -0.002 0.000 0.256 44 L C -0.687 175.918 176.870 -0.442 0.000 1.006 44 L CA -0.924 53.678 54.840 -0.397 0.000 0.832 44 L CB 2.753 44.474 42.059 -0.562 0.000 1.421 44 L HN 0.714 nan 8.230 nan 0.000 0.410 45 K N 1.218 121.265 120.400 -0.588 0.000 2.426 45 K HA 0.673 4.992 4.320 -0.002 0.000 0.254 45 K C -1.844 174.368 176.600 -0.647 0.000 0.936 45 K CA -0.384 55.644 56.287 -0.433 0.000 0.801 45 K CB 1.114 33.475 32.500 -0.232 0.000 1.139 45 K HN 0.343 nan 8.250 nan 0.000 0.424 46 F N 4.451 124.269 119.950 -0.220 0.000 2.480 46 F HA 0.536 5.062 4.527 -0.002 0.000 0.329 46 F C 0.071 175.811 175.800 -0.100 0.000 1.091 46 F CA -0.818 57.046 58.000 -0.227 0.000 0.972 46 F CB 1.406 40.188 39.000 -0.363 0.000 1.150 46 F HN 0.215 nan 8.300 nan 0.000 0.467 47 I N 2.370 123.082 120.570 0.236 0.000 2.466 47 I HA 0.229 4.398 4.170 -0.002 0.000 0.289 47 I C -0.956 175.406 176.117 0.409 0.000 1.026 47 I CA -0.754 60.716 61.300 0.283 0.000 1.078 47 I CB 1.889 39.965 38.000 0.126 0.000 1.249 47 I HN 0.590 nan 8.210 nan 0.000 0.429 48 C N 5.259 124.868 119.300 0.515 0.000 2.464 48 C HA 0.216 4.674 4.460 -0.002 0.000 0.370 48 C C 1.807 176.939 174.990 0.236 0.000 1.267 48 C CA -0.026 59.216 59.018 0.372 0.000 1.781 48 C CB -0.542 27.365 27.740 0.278 0.000 2.431 48 C HN 0.966 nan 8.230 nan 0.000 0.556 49 T N 0.807 115.476 114.554 0.192 0.000 3.100 49 T HA -0.036 4.313 4.350 -0.002 0.000 0.253 49 T C 1.184 175.949 174.700 0.107 0.000 1.118 49 T CA 1.115 63.292 62.100 0.129 0.000 1.058 49 T CB -0.336 68.594 68.868 0.103 0.000 0.953 49 T HN 0.842 nan 8.240 nan 0.000 0.515 50 T N -2.407 112.222 114.554 0.125 0.000 3.069 50 T HA 0.629 4.977 4.350 -0.002 0.000 0.252 50 T C 1.292 176.045 174.700 0.088 0.000 1.053 50 T CA 0.196 62.358 62.100 0.103 0.000 0.964 50 T CB 0.316 69.260 68.868 0.126 0.000 1.005 50 T HN 0.790 nan 8.240 nan 0.000 0.532 51 G N 1.547 110.402 108.800 0.091 0.000 2.178 51 G HA2 0.031 3.990 3.960 -0.002 0.000 0.147 51 G HA3 0.031 3.990 3.960 -0.002 0.000 0.147 51 G C -1.574 173.362 174.900 0.060 0.000 1.245 51 G CA -0.986 44.154 45.100 0.068 0.000 1.275 51 G HN 0.408 nan 8.290 nan 0.000 0.491 52 K N 0.405 120.816 120.400 0.017 0.000 2.205 52 K HA 0.557 4.876 4.320 -0.002 0.000 0.279 52 K C -0.423 176.106 176.600 -0.118 0.000 1.027 52 K CA -0.578 55.691 56.287 -0.030 0.000 0.932 52 K CB 2.117 34.583 32.500 -0.058 0.000 1.032 52 K HN 0.386 nan 8.250 nan 0.000 0.466 53 L N 6.073 127.164 121.223 -0.220 0.000 2.410 53 L HA 0.100 4.439 4.340 -0.002 0.000 0.273 53 L C -1.539 175.065 176.870 -0.443 0.000 1.144 53 L CA -1.195 53.342 54.840 -0.504 0.000 0.863 53 L CB 0.662 42.179 42.059 -0.903 0.000 1.140 53 L HN 0.552 nan 8.230 nan 0.000 0.463 54 P HA -0.015 nan 4.420 nan 0.000 0.245 54 P C -0.295 176.673 177.300 -0.552 0.000 1.212 54 P CA 0.546 63.374 63.100 -0.454 0.000 0.774 54 P CB 0.076 31.488 31.700 -0.480 0.000 0.999 55 V N -5.208 114.315 119.914 -0.651 0.000 3.141 55 V HA 0.703 4.822 4.120 -0.002 0.000 0.312 55 V C -3.211 172.590 176.094 -0.488 0.000 1.157 55 V CA -3.367 58.528 62.300 -0.675 0.000 1.041 55 V CB 1.346 32.814 31.823 -0.592 0.000 1.071 55 V HN -0.347 nan 8.190 nan 0.000 0.441 56 P HA 0.239 nan 4.420 nan 0.000 0.276 56 P C -0.164 177.096 177.300 -0.066 0.000 1.230 56 P CA 0.144 63.175 63.100 -0.115 0.000 0.776 56 P CB 0.462 32.108 31.700 -0.090 0.000 0.888 57 W N 4.309 125.667 121.300 0.097 0.000 2.321 57 W HA -0.157 4.501 4.660 -0.002 0.000 0.306 57 W C -0.667 175.917 176.519 0.109 0.000 1.217 57 W CA 1.498 58.927 57.345 0.141 0.000 1.257 57 W CB -2.416 27.223 29.460 0.297 0.000 1.145 57 W HN 0.550 nan 8.180 nan 0.000 0.509 58 P HA -0.197 nan 4.420 nan 0.000 0.219 58 P C 1.595 179.087 177.300 0.319 0.000 1.146 58 P CA 2.738 66.043 63.100 0.341 0.000 0.808 58 P CB -0.543 31.352 31.700 0.326 0.000 0.779 59 T N -3.829 110.765 114.554 0.067 0.000 3.051 59 T HA -0.024 4.325 4.350 -0.002 0.000 0.269 59 T C 1.423 176.320 174.700 0.329 0.000 1.127 59 T CA 0.839 63.037 62.100 0.163 0.000 1.107 59 T CB -0.917 67.956 68.868 0.008 0.000 0.898 59 T HN 0.087 nan 8.240 nan 0.000 0.517 60 L N 0.100 121.374 121.223 0.084 0.000 2.616 60 L HA 0.268 4.606 4.340 -0.002 0.000 0.229 60 L C 2.447 179.068 176.870 -0.415 0.000 1.110 60 L CA -0.142 54.522 54.840 -0.294 0.000 0.884 60 L CB -0.043 41.595 42.059 -0.703 0.000 1.115 60 L HN 0.100 nan 8.230 nan 0.000 0.481 61 V N 0.750 120.643 119.914 -0.035 0.000 2.252 61 V HA -0.343 3.775 4.120 -0.002 0.000 0.249 61 V C 2.802 178.905 176.094 0.014 0.000 1.056 61 V CA 2.829 65.103 62.300 -0.043 0.000 1.022 61 V CB -0.959 30.697 31.823 -0.278 0.000 0.641 61 V HN 0.683 nan 8.190 nan 0.000 0.445 62 T N -3.260 111.387 114.554 0.155 0.000 2.833 62 T HA -0.203 4.146 4.350 -0.002 0.000 0.269 62 T C 1.718 176.533 174.700 0.192 0.000 1.054 62 T CA 1.963 64.197 62.100 0.224 0.000 1.135 62 T CB -0.636 68.483 68.868 0.418 0.000 0.869 62 T HN 0.473 nan 8.240 nan 0.000 0.466 63 T N 1.338 115.940 114.554 0.081 0.000 2.812 63 T HA 0.208 4.557 4.350 -0.002 0.000 0.264 63 T C 0.480 175.244 174.700 0.107 0.000 1.042 63 T CA 0.419 62.541 62.100 0.037 0.000 1.140 63 T CB -0.367 68.430 68.868 -0.119 0.000 0.870 63 T HN 0.289 nan 8.240 nan 0.000 0.445 69 Q N 0.605 120.330 119.800 -0.125 0.000 2.561 69 Q HA -0.085 4.253 4.340 -0.002 0.000 0.217 69 Q C 1.996 177.668 176.000 -0.546 0.000 0.980 69 Q CA 1.688 57.172 55.803 -0.533 0.000 0.927 69 Q CB -0.050 27.951 28.738 -1.227 0.000 0.980 69 Q HN 1.134 nan 8.270 nan 0.000 0.525 70 C N -1.647 117.471 119.300 -0.304 0.000 2.472 70 C HA 0.033 4.492 4.460 -0.002 0.000 0.278 70 C C 1.566 176.135 174.990 -0.703 0.000 1.447 70 C CA -0.378 58.368 59.018 -0.452 0.000 1.773 70 C CB -1.305 26.105 27.740 -0.550 0.000 1.793 70 C HN 0.246 nan 8.230 nan 0.000 0.544 71 F N 2.109 121.975 119.950 -0.140 0.000 2.732 71 F HA 0.213 4.739 4.527 -0.002 0.000 0.303 71 F C 1.498 177.285 175.800 -0.022 0.000 1.110 71 F CA -0.055 57.921 58.000 -0.040 0.000 1.355 71 F CB -0.489 38.535 39.000 0.039 0.000 1.081 71 F HN 0.036 nan 8.300 nan 0.000 0.565 72 S N 0.863 116.600 115.700 0.061 0.000 2.572 72 S HA 0.116 4.585 4.470 -0.002 0.000 0.279 72 S C 0.482 175.147 174.600 0.109 0.000 1.341 72 S CA -0.595 57.643 58.200 0.063 0.000 1.043 72 S CB 0.626 63.847 63.200 0.035 0.000 0.887 72 S HN 0.274 nan 8.310 nan 0.000 0.516 73 R N 1.961 122.491 120.500 0.049 0.000 2.216 73 R HA 0.193 4.532 4.340 -0.002 0.000 0.332 73 R C -1.607 174.671 176.300 -0.036 0.000 1.056 73 R CA -0.197 55.932 56.100 0.049 0.000 0.901 73 R CB 0.149 30.473 30.300 0.040 0.000 1.039 73 R HN 0.579 nan 8.270 nan 0.000 0.456 74 Y N 6.049 126.328 120.300 -0.035 0.000 2.335 74 Y HA 0.311 4.859 4.550 -0.003 0.000 0.339 74 Y C -1.716 174.138 175.900 -0.077 0.000 0.987 74 Y CA -2.250 55.812 58.100 -0.064 0.000 1.140 74 Y CB 1.425 39.845 38.460 -0.066 0.000 1.173 74 Y HN 0.616 nan 8.280 nan 0.000 0.486 75 P HA -0.056 nan 4.420 nan 0.000 0.268 75 P C 0.478 177.777 177.300 -0.002 0.000 1.208 75 P CA 0.252 63.345 63.100 -0.012 0.000 0.777 75 P CB 0.847 32.526 31.700 -0.036 0.000 0.875 76 D N 1.122 121.561 120.400 0.066 0.000 2.133 76 D HA -0.273 4.365 4.640 -0.002 0.000 0.195 76 D C 1.536 177.873 176.300 0.061 0.000 0.997 76 D CA 1.365 55.402 54.000 0.061 0.000 0.840 76 D CB -0.174 40.670 40.800 0.074 0.000 0.947 76 D HN 0.571 nan 8.370 nan 0.000 0.452 77 H N -0.522 118.568 119.070 0.033 0.000 2.561 77 H HA -0.005 4.550 4.556 -0.002 0.000 0.278 77 H C 1.208 176.578 175.328 0.071 0.000 1.014 77 H CA 0.676 56.747 56.048 0.038 0.000 1.211 77 H CB -0.355 29.427 29.762 0.033 0.000 1.365 77 H HN 0.344 nan 8.280 nan 0.000 0.594 78 M N 1.254 120.640 119.600 -0.357 0.000 2.346 78 M HA 0.099 4.578 4.480 -0.002 0.000 0.280 78 M C 1.871 178.180 176.300 0.015 0.000 1.075 78 M CA -0.106 55.122 55.300 -0.121 0.000 0.989 78 M CB 0.540 33.012 32.600 -0.212 0.000 1.447 78 M HN 0.192 nan 8.290 nan 0.000 0.511 79 K N 1.468 121.839 120.400 -0.047 0.000 2.160 79 K HA -0.184 4.134 4.320 -0.002 0.000 0.206 79 K C 1.600 178.071 176.600 -0.214 0.000 1.047 79 K CA 1.588 57.818 56.287 -0.095 0.000 0.930 79 K CB -0.578 31.882 32.500 -0.067 0.000 0.720 79 K HN 0.476 nan 8.250 nan 0.000 0.450 80 R N 0.302 120.631 120.500 -0.285 0.000 2.328 80 R HA -0.027 4.312 4.340 -0.002 0.000 0.207 80 R C 0.823 176.809 176.300 -0.524 0.000 1.056 80 R CA 1.000 56.864 56.100 -0.394 0.000 1.016 80 R CB -0.393 29.654 30.300 -0.422 0.000 0.872 80 R HN 0.394 nan 8.270 nan 0.000 0.471 81 H N 0.073 119.034 119.070 -0.181 0.000 2.549 81 H HA 0.114 4.669 4.556 -0.002 0.000 0.279 81 H C -0.313 174.810 175.328 -0.342 0.000 1.018 81 H CA -0.287 55.639 56.048 -0.203 0.000 1.175 81 H CB 0.313 29.907 29.762 -0.280 0.000 1.485 81 H HN 0.159 nan 8.280 nan 0.000 0.543 82 D N 1.014 121.092 120.400 -0.536 0.000 2.517 82 D HA -0.060 4.578 4.640 -0.002 0.000 0.220 82 D C 1.078 177.134 176.300 -0.407 0.000 1.158 82 D CA -0.427 53.059 54.000 -0.856 0.000 0.992 82 D CB -0.480 39.722 40.800 -0.997 0.000 1.058 82 D HN 0.105 nan 8.370 nan 0.000 0.516 83 F N 3.134 122.799 119.950 -0.474 0.000 2.102 83 F HA -0.202 4.323 4.527 -0.002 0.000 0.298 83 F C 1.263 176.823 175.800 -0.400 0.000 1.105 83 F CA 1.454 59.179 58.000 -0.459 0.000 1.239 83 F CB -0.213 38.420 39.000 -0.612 0.000 0.991 83 F HN 0.189 nan 8.300 nan 0.000 0.474 84 F N 1.174 121.017 119.950 -0.179 0.000 2.065 84 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 84 F C 2.401 178.079 175.800 -0.203 0.000 1.112 84 F CA 2.003 59.883 58.000 -0.200 0.000 1.212 84 F CB -1.185 37.787 39.000 -0.047 0.000 0.975 84 F HN -0.116 nan 8.300 nan 0.000 0.476 85 K N 0.159 120.483 120.400 -0.128 0.000 2.155 85 K HA -0.092 4.227 4.320 -0.002 0.000 0.203 85 K C 2.265 178.820 176.600 -0.075 0.000 1.052 85 K CA 1.341 57.524 56.287 -0.173 0.000 0.948 85 K CB -0.407 31.910 32.500 -0.305 0.000 0.728 85 K HN 0.336 nan 8.250 nan 0.000 0.448 86 S N 1.002 116.579 115.700 -0.205 0.000 2.419 86 S HA -0.093 4.376 4.470 -0.002 0.000 0.233 86 S C 2.090 176.579 174.600 -0.185 0.000 1.016 86 S CA 0.960 59.045 58.200 -0.191 0.000 0.974 86 S CB -0.143 62.913 63.200 -0.240 0.000 0.786 86 S HN 0.267 nan 8.310 nan 0.000 0.492 87 A N 0.981 123.640 122.820 -0.269 0.000 2.206 87 A HA 0.390 4.709 4.320 -0.002 0.000 0.211 87 A C 0.998 178.597 177.584 0.024 0.000 1.158 87 A CA 0.182 52.119 52.037 -0.166 0.000 0.761 87 A CB -0.349 18.512 19.000 -0.231 0.000 0.801 87 A HN 0.489 nan 8.150 nan 0.000 0.473 88 M N -0.069 119.590 119.600 0.098 0.000 2.291 88 M HA 0.229 4.707 4.480 -0.002 0.000 0.324 88 M C -1.648 174.719 176.300 0.111 0.000 1.148 88 M CA -2.519 52.907 55.300 0.210 0.000 1.104 88 M CB 0.280 33.161 32.600 0.469 0.000 1.483 88 M HN -0.044 nan 8.290 nan 0.000 0.467 89 P HA -0.025 nan 4.420 nan 0.000 0.236 89 P C 0.416 177.820 177.300 0.174 0.000 1.177 89 P CA 0.988 64.207 63.100 0.199 0.000 0.773 89 P CB 0.285 31.988 31.700 0.005 0.000 0.878 90 E N 0.593 120.849 120.200 0.093 0.000 2.118 90 E HA 0.079 4.427 4.350 -0.002 0.000 0.195 90 E C 1.458 178.095 176.600 0.061 0.000 0.992 90 E CA 1.382 57.822 56.400 0.068 0.000 0.804 90 E CB -0.941 28.789 29.700 0.049 0.000 0.741 90 E HN 0.372 nan 8.360 nan 0.000 0.458 91 G N -0.671 108.167 108.800 0.064 0.000 2.660 91 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.247 91 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.247 91 G C -0.950 174.001 174.900 0.086 0.000 1.328 91 G CA -0.472 44.621 45.100 -0.012 0.000 0.884 91 G HN 0.315 nan 8.290 nan 0.000 0.531 92 Y N -3.353 117.012 120.300 0.109 0.000 2.615 92 Y HA 0.766 5.315 4.550 -0.002 0.000 0.341 92 Y C -0.221 175.778 175.900 0.165 0.000 1.089 92 Y CA -1.592 56.606 58.100 0.163 0.000 1.049 92 Y CB 1.092 39.715 38.460 0.272 0.000 1.296 92 Y HN 0.768 nan 8.280 nan 0.000 0.470 93 V N 2.578 122.741 119.914 0.414 0.000 2.427 93 V HA 0.387 4.505 4.120 -0.002 0.000 0.286 93 V C -0.537 175.786 176.094 0.381 0.000 1.034 93 V CA -0.526 61.952 62.300 0.296 0.000 0.893 93 V CB 1.231 33.169 31.823 0.191 0.000 0.982 93 V HN 0.835 nan 8.190 nan 0.000 0.452 94 Q N 3.800 123.811 119.800 0.352 0.000 2.333 94 Q HA 0.510 4.849 4.340 -0.002 0.000 0.268 94 Q C -0.942 175.182 176.000 0.208 0.000 1.007 94 Q CA -0.485 55.512 55.803 0.323 0.000 0.810 94 Q CB 1.602 30.590 28.738 0.417 0.000 1.264 94 Q HN 0.810 nan 8.270 nan 0.000 0.452 95 E N 3.342 123.640 120.200 0.163 0.000 2.238 95 E HA 0.585 4.934 4.350 -0.002 0.000 0.267 95 E C -0.996 175.670 176.600 0.109 0.000 0.887 95 E CA -0.857 55.614 56.400 0.117 0.000 0.769 95 E CB 2.188 31.942 29.700 0.091 0.000 1.187 95 E HN 0.434 nan 8.360 nan 0.000 0.416 96 R N 0.816 121.364 120.500 0.080 0.000 2.774 96 R HA 0.544 4.882 4.340 -0.002 0.000 0.272 96 R C -1.156 175.132 176.300 -0.020 0.000 1.000 96 R CA -0.848 55.283 56.100 0.052 0.000 0.906 96 R CB 2.531 32.865 30.300 0.057 0.000 1.227 96 R HN 0.408 nan 8.270 nan 0.000 0.468 97 T N 2.139 116.646 114.554 -0.078 0.000 2.879 97 T HA 0.514 4.863 4.350 -0.002 0.000 0.290 97 T C -0.343 174.126 174.700 -0.385 0.000 0.993 97 T CA -0.491 61.443 62.100 -0.277 0.000 0.975 97 T CB 1.038 69.677 68.868 -0.381 0.000 0.981 97 T HN 0.312 nan 8.240 nan 0.000 0.439 98 I N 3.627 123.890 120.570 -0.511 0.000 2.382 98 I HA 0.406 4.574 4.170 -0.002 0.000 0.285 98 I C -0.948 174.761 176.117 -0.679 0.000 1.007 98 I CA -0.734 60.163 61.300 -0.672 0.000 1.142 98 I CB 1.036 38.575 38.000 -0.769 0.000 1.289 98 I HN 0.547 nan 8.210 nan 0.000 0.453 99 F N 6.038 125.758 119.950 -0.385 0.000 2.371 99 F HA 0.390 4.915 4.527 -0.002 0.000 0.363 99 F C -0.053 175.515 175.800 -0.386 0.000 1.122 99 F CA -0.435 57.399 58.000 -0.277 0.000 1.129 99 F CB 0.517 39.436 39.000 -0.135 0.000 1.173 99 F HN 0.236 nan 8.300 nan 0.000 0.489 100 F N 3.225 123.165 119.950 -0.016 0.000 2.421 100 F HA 0.221 4.747 4.527 -0.002 0.000 0.358 100 F C 0.743 176.542 175.800 -0.001 0.000 1.115 100 F CA -0.834 57.161 58.000 -0.008 0.000 1.160 100 F CB 0.683 39.674 39.000 -0.014 0.000 1.123 100 F HN 0.353 nan 8.300 nan 0.000 0.508 101 K N 4.006 124.484 120.400 0.131 0.000 2.511 101 K HA -0.112 4.206 4.320 -0.002 0.000 0.280 101 K C 0.205 176.848 176.600 0.072 0.000 1.008 101 K CA 0.505 56.837 56.287 0.074 0.000 1.050 101 K CB 0.150 32.680 32.500 0.051 0.000 0.889 101 K HN 0.719 nan 8.250 nan 0.000 0.484 102 D N 1.758 122.177 120.400 0.031 0.000 2.945 102 D HA -0.214 4.425 4.640 -0.002 0.000 0.225 102 D C -0.412 175.893 176.300 0.008 0.000 1.158 102 D CA 1.400 55.409 54.000 0.014 0.000 0.805 102 D CB -0.449 40.363 40.800 0.020 0.000 1.098 102 D HN 0.704 nan 8.370 nan 0.000 0.426 103 D N -2.076 118.320 120.400 -0.007 0.000 3.236 103 D HA 0.531 5.169 4.640 -0.002 0.000 0.325 103 D C 0.649 176.771 176.300 -0.295 0.000 1.352 103 D CA 0.272 54.220 54.000 -0.087 0.000 0.979 103 D CB 0.572 41.378 40.800 0.010 0.000 1.410 103 D HN 0.005 nan 8.370 nan 0.000 0.588 104 G N -0.771 107.499 108.800 -0.883 0.000 2.508 104 G HA2 0.486 4.444 3.960 -0.002 0.000 0.278 104 G HA3 0.486 4.444 3.960 -0.002 0.000 0.278 104 G C -0.475 173.872 174.900 -0.922 0.000 1.389 104 G CA -0.239 44.008 45.100 -1.421 0.000 1.050 104 G HN 0.664 nan 8.290 nan 0.000 0.522 105 N N -2.878 115.465 118.700 -0.594 0.000 2.242 105 N HA 0.480 5.219 4.740 -0.002 0.000 0.292 105 N C -1.841 173.849 175.510 0.300 0.000 1.125 105 N CA -0.832 52.156 53.050 -0.104 0.000 0.783 105 N CB 1.670 39.968 38.487 -0.315 0.000 1.558 105 N HN 0.324 nan 8.380 nan 0.000 0.472 106 Y N 0.127 120.541 120.300 0.190 0.000 2.387 106 Y HA 0.519 5.067 4.550 -0.002 0.000 0.336 106 Y C -0.012 175.854 175.900 -0.056 0.000 1.067 106 Y CA -1.042 57.147 58.100 0.148 0.000 1.114 106 Y CB 1.675 40.242 38.460 0.178 0.000 1.208 106 Y HN 0.435 nan 8.280 nan 0.000 0.458 107 K N 1.794 122.270 120.400 0.127 0.000 2.376 107 K HA 0.548 4.867 4.320 -0.002 0.000 0.257 107 K C -0.777 175.838 176.600 0.026 0.000 0.939 107 K CA -0.657 55.642 56.287 0.019 0.000 0.809 107 K CB 1.805 34.301 32.500 -0.006 0.000 1.121 107 K HN 0.773 nan 8.250 nan 0.000 0.425 108 T N -0.017 114.552 114.554 0.026 0.000 2.893 108 T HA 0.536 4.885 4.350 -0.002 0.000 0.291 108 T C -0.648 174.080 174.700 0.047 0.000 1.028 108 T CA -1.015 61.101 62.100 0.027 0.000 0.995 108 T CB 1.943 70.835 68.868 0.041 0.000 1.051 108 T HN 0.565 nan 8.240 nan 0.000 0.470 109 R N 1.169 121.696 120.500 0.045 0.000 2.532 109 R HA 0.725 5.064 4.340 -0.002 0.000 0.297 109 R C -1.497 174.847 176.300 0.073 0.000 0.984 109 R CA -0.594 55.545 56.100 0.064 0.000 0.884 109 R CB 1.476 31.805 30.300 0.048 0.000 1.182 109 R HN 1.028 nan 8.270 nan 0.000 0.442 110 A N 3.493 126.377 122.820 0.106 0.000 2.498 110 A HA 0.541 4.860 4.320 -0.002 0.000 0.298 110 A C -1.341 176.309 177.584 0.109 0.000 1.075 110 A CA -0.739 51.363 52.037 0.108 0.000 0.714 110 A CB 1.893 20.977 19.000 0.140 0.000 1.299 110 A HN 0.767 nan 8.150 nan 0.000 0.407 111 E N 0.555 120.794 120.200 0.066 0.000 2.199 111 E HA 0.524 4.873 4.350 -0.002 0.000 0.265 111 E C -1.513 175.059 176.600 -0.046 0.000 0.882 111 E CA -0.608 55.808 56.400 0.027 0.000 0.759 111 E CB 2.285 32.001 29.700 0.027 0.000 1.148 111 E HN 0.357 nan 8.360 nan 0.000 0.412 112 V N 4.691 124.489 119.914 -0.193 0.000 2.378 112 V HA 0.459 4.577 4.120 -0.002 0.000 0.288 112 V C -0.219 175.663 176.094 -0.352 0.000 1.016 112 V CA -0.506 61.597 62.300 -0.327 0.000 0.840 112 V CB 1.054 32.501 31.823 -0.628 0.000 0.994 112 V HN 0.679 nan 8.190 nan 0.000 0.431 113 K N 3.388 123.657 120.400 -0.218 0.000 2.617 113 K HA 0.590 4.908 4.320 -0.002 0.000 0.293 113 K C -1.695 174.818 176.600 -0.145 0.000 1.034 113 K CA -0.929 55.279 56.287 -0.131 0.000 0.884 113 K CB 1.452 33.932 32.500 -0.034 0.000 1.541 113 K HN 0.200 nan 8.250 nan 0.000 0.409 114 F N 1.276 121.210 119.950 -0.027 0.000 2.384 114 F HA 0.294 4.820 4.527 -0.003 0.000 0.338 114 F C 0.194 175.982 175.800 -0.021 0.000 1.103 114 F CA 0.004 57.988 58.000 -0.027 0.000 1.157 114 F CB 1.330 40.298 39.000 -0.054 0.000 1.167 114 F HN 0.324 nan 8.300 nan 0.000 0.529 115 E N 2.718 123.016 120.200 0.164 0.000 2.331 115 E HA 0.400 4.749 4.350 -0.002 0.000 0.243 115 E C 0.566 177.234 176.600 0.113 0.000 0.925 115 E CA -0.043 56.416 56.400 0.098 0.000 0.760 115 E CB 1.179 30.908 29.700 0.048 0.000 1.254 115 E HN 0.812 nan 8.360 nan 0.000 0.419 116 G N 4.340 113.198 108.800 0.096 0.000 2.527 116 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.268 116 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.268 116 G C 0.344 175.306 174.900 0.104 0.000 1.175 116 G CA 0.197 45.335 45.100 0.063 0.000 0.962 116 G HN 0.506 nan 8.290 nan 0.000 0.560 117 D N 1.357 121.810 120.400 0.088 0.000 2.340 117 D HA 0.217 4.856 4.640 -0.002 0.000 0.220 117 D C 0.926 177.382 176.300 0.260 0.000 1.039 117 D CA 1.136 55.203 54.000 0.113 0.000 0.866 117 D CB 0.071 40.895 40.800 0.039 0.000 0.913 117 D HN 0.350 nan 8.370 nan 0.000 0.523 118 T N 1.680 116.372 114.554 0.230 0.000 2.795 118 T HA 0.221 4.569 4.350 -0.002 0.000 0.282 118 T C 0.031 174.718 174.700 -0.020 0.000 0.980 118 T CA -0.646 61.526 62.100 0.120 0.000 1.012 118 T CB 2.046 70.943 68.868 0.048 0.000 0.936 118 T HN -0.077 nan 8.240 nan 0.000 0.457 119 L N 5.467 126.572 121.223 -0.197 0.000 2.278 119 L HA 0.485 4.824 4.340 -0.002 0.000 0.287 119 L C -0.851 175.924 176.870 -0.158 0.000 1.072 119 L CA -0.161 54.401 54.840 -0.464 0.000 0.819 119 L CB 0.416 42.288 42.059 -0.311 0.000 1.176 119 L HN 0.400 nan 8.230 nan 0.000 0.435 120 V N 5.393 125.212 119.914 -0.158 0.000 2.513 120 V HA 0.393 4.512 4.120 -0.002 0.000 0.299 120 V C -0.075 175.995 176.094 -0.041 0.000 1.035 120 V CA -0.855 61.409 62.300 -0.060 0.000 0.889 120 V CB 1.911 33.712 31.823 -0.038 0.000 0.988 120 V HN 0.787 nan 8.190 nan 0.000 0.440 121 N N 4.077 122.789 118.700 0.021 0.000 2.524 121 N HA 0.381 5.119 4.740 -0.002 0.000 0.261 121 N C -0.655 174.904 175.510 0.082 0.000 0.998 121 N CA -0.514 52.571 53.050 0.058 0.000 0.915 121 N CB 0.993 39.558 38.487 0.130 0.000 1.187 121 N HN 0.591 nan 8.380 nan 0.000 0.507 122 R N 3.291 123.826 120.500 0.059 0.000 2.255 122 R HA 0.554 4.892 4.340 -0.002 0.000 0.326 122 R C -0.465 175.879 176.300 0.073 0.000 0.986 122 R CA -0.539 55.598 56.100 0.061 0.000 0.847 122 R CB 1.077 31.398 30.300 0.036 0.000 1.111 122 R HN 0.503 nan 8.270 nan 0.000 0.452 123 I N 1.323 121.942 120.570 0.082 0.000 2.608 123 I HA 0.295 4.463 4.170 -0.002 0.000 0.295 123 I C -0.297 175.831 176.117 0.018 0.000 1.049 123 I CA -0.646 60.695 61.300 0.069 0.000 1.063 123 I CB 2.436 40.499 38.000 0.105 0.000 1.248 123 I HN 0.397 nan 8.210 nan 0.000 0.424 124 E N 5.598 125.796 120.200 -0.002 0.000 2.176 124 E HA 0.620 4.968 4.350 -0.002 0.000 0.267 124 E C -1.378 175.184 176.600 -0.064 0.000 0.893 124 E CA -0.753 55.620 56.400 -0.046 0.000 0.761 124 E CB 3.048 32.730 29.700 -0.029 0.000 1.133 124 E HN 0.404 nan 8.360 nan 0.000 0.409 125 L N 2.924 124.067 121.223 -0.133 0.000 2.385 125 L HA 0.574 4.912 4.340 -0.002 0.000 0.273 125 L C -1.380 175.403 176.870 -0.145 0.000 0.990 125 L CA -0.784 53.964 54.840 -0.152 0.000 0.821 125 L CB 1.251 43.159 42.059 -0.251 0.000 1.279 125 L HN 0.255 nan 8.230 nan 0.000 0.412 126 K N 3.229 123.591 120.400 -0.063 0.000 2.463 126 K HA 0.737 5.055 4.320 -0.002 0.000 0.255 126 K C -0.780 175.885 176.600 0.108 0.000 0.942 126 K CA -0.324 55.963 56.287 -0.001 0.000 0.814 126 K CB 1.992 34.501 32.500 0.014 0.000 1.122 126 K HN 0.668 nan 8.250 nan 0.000 0.425 127 G N 4.694 113.601 108.800 0.178 0.000 2.470 127 G HA2 0.693 4.652 3.960 -0.002 0.000 0.320 127 G HA3 0.693 4.652 3.960 -0.002 0.000 0.320 127 G C -0.799 174.362 174.900 0.436 0.000 1.245 127 G CA -0.771 44.615 45.100 0.477 0.000 0.935 127 G HN 0.721 nan 8.290 nan 0.000 0.476 128 I N -1.399 119.421 120.570 0.417 0.000 3.074 128 I HA 0.668 4.837 4.170 -0.002 0.000 0.310 128 I C -0.533 175.616 176.117 0.055 0.000 1.153 128 I CA -1.037 60.404 61.300 0.234 0.000 0.993 128 I CB 2.652 40.716 38.000 0.107 0.000 1.237 128 I HN 0.437 nan 8.210 nan 0.000 0.443 129 D N 1.065 121.490 120.400 0.041 0.000 2.945 129 D HA -0.197 4.442 4.640 -0.002 0.000 0.225 129 D C -0.615 175.581 176.300 -0.173 0.000 1.158 129 D CA 1.166 55.127 54.000 -0.066 0.000 0.805 129 D CB -1.258 39.478 40.800 -0.107 0.000 1.098 129 D HN 0.436 nan 8.370 nan 0.000 0.426 130 F N 0.792 120.758 119.950 0.026 0.000 2.389 130 F HA 0.234 4.760 4.527 -0.002 0.000 0.337 130 F C 1.626 177.420 175.800 -0.010 0.000 1.112 130 F CA -0.083 57.910 58.000 -0.011 0.000 1.192 130 F CB 0.708 39.682 39.000 -0.043 0.000 1.185 130 F HN -0.408 nan 8.300 nan 0.000 0.552 131 K N 1.954 122.436 120.400 0.136 0.000 2.297 131 K HA 0.046 4.364 4.320 -0.002 0.000 0.286 131 K C 0.946 177.591 176.600 0.075 0.000 1.053 131 K CA -0.226 56.106 56.287 0.077 0.000 0.940 131 K CB 1.047 33.572 32.500 0.041 0.000 1.019 131 K HN 0.689 nan 8.250 nan 0.000 0.475 132 E N 2.409 122.645 120.200 0.061 0.000 2.209 132 E HA -0.214 4.134 4.350 -0.002 0.000 0.196 132 E C 0.462 177.070 176.600 0.013 0.000 0.993 132 E CA 1.494 57.920 56.400 0.043 0.000 0.819 132 E CB 0.286 30.017 29.700 0.052 0.000 0.745 132 E HN 0.618 nan 8.360 nan 0.000 0.477 133 D N -0.931 119.479 120.400 0.017 0.000 2.424 133 D HA 0.081 4.720 4.640 -0.002 0.000 0.220 133 D C 0.683 176.985 176.300 0.004 0.000 1.150 133 D CA -0.103 53.902 54.000 0.008 0.000 0.831 133 D CB 0.101 40.909 40.800 0.013 0.000 0.981 133 D HN 0.108 nan 8.370 nan 0.000 0.500 134 G N 0.507 109.310 108.800 0.004 0.000 2.588 134 G HA2 0.005 3.964 3.960 -0.002 0.000 0.278 134 G HA3 0.005 3.964 3.960 -0.002 0.000 0.278 134 G C 0.907 175.791 174.900 -0.028 0.000 1.307 134 G CA -0.506 44.597 45.100 0.005 0.000 1.016 134 G HN -0.033 nan 8.290 nan 0.000 0.503 135 N N -0.860 117.825 118.700 -0.024 0.000 2.381 135 N HA -0.079 4.660 4.740 -0.002 0.000 0.182 135 N C 1.932 177.351 175.510 -0.152 0.000 1.025 135 N CA 0.618 53.638 53.050 -0.051 0.000 0.888 135 N CB 0.003 38.486 38.487 -0.006 0.000 0.965 135 N HN 0.320 nan 8.380 nan 0.000 0.438 136 I N 0.757 121.196 120.570 -0.218 0.000 2.405 136 I HA -0.050 4.119 4.170 -0.002 0.000 0.236 136 I C 2.167 177.967 176.117 -0.528 0.000 1.071 136 I CA 0.603 61.645 61.300 -0.430 0.000 1.398 136 I CB -0.613 37.033 38.000 -0.590 0.000 1.162 136 I HN -0.050 nan 8.210 nan 0.000 0.432 137 L N 0.317 121.301 121.223 -0.398 0.000 2.275 137 L HA -0.067 4.272 4.340 -0.002 0.000 0.215 137 L C 2.153 178.848 176.870 -0.292 0.000 1.119 137 L CA 1.132 55.729 54.840 -0.405 0.000 0.790 137 L CB -0.928 40.995 42.059 -0.227 0.000 0.919 137 L HN 0.423 nan 8.230 nan 0.000 0.443 138 G N -2.834 105.853 108.800 -0.190 0.000 2.880 138 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.209 138 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.209 138 G C 0.342 175.253 174.900 0.017 0.000 1.157 138 G CA -0.261 44.806 45.100 -0.056 0.000 0.779 138 G HN 0.536 nan 8.290 nan 0.000 0.539 139 H N -0.255 118.748 119.070 -0.112 0.000 2.672 139 H HA -0.109 4.445 4.556 -0.002 0.000 0.325 139 H C 0.546 175.846 175.328 -0.047 0.000 1.158 139 H CA 1.245 57.236 56.048 -0.096 0.000 1.134 139 H CB -1.138 28.566 29.762 -0.097 0.000 1.553 139 H HN 0.483 nan 8.280 nan 0.000 0.419 140 K N 0.737 121.150 120.400 0.022 0.000 2.399 140 K HA 0.287 4.605 4.320 -0.002 0.000 0.204 140 K C 0.674 177.301 176.600 0.045 0.000 1.023 140 K CA -0.029 56.279 56.287 0.036 0.000 1.127 140 K CB 1.127 33.638 32.500 0.019 0.000 0.856 140 K HN 0.156 nan 8.250 nan 0.000 0.514 141 L N 1.984 123.234 121.223 0.046 0.000 2.307 141 L HA 0.245 4.584 4.340 -0.002 0.000 0.282 141 L C 0.345 177.288 176.870 0.123 0.000 1.051 141 L CA -0.680 54.201 54.840 0.069 0.000 0.804 141 L CB 1.141 43.211 42.059 0.018 0.000 1.197 141 L HN 0.086 nan 8.230 nan 0.000 0.431 142 E N 1.144 121.423 120.200 0.132 0.000 2.398 142 E HA -0.071 4.277 4.350 -0.002 0.000 0.263 142 E C -0.986 175.753 176.600 0.231 0.000 1.046 142 E CA -0.064 56.433 56.400 0.162 0.000 0.908 142 E CB 0.657 30.434 29.700 0.130 0.000 0.963 142 E HN 0.344 nan 8.360 nan 0.000 0.431 143 Y N 4.480 124.847 120.300 0.112 0.000 2.636 143 Y HA 0.090 4.639 4.550 -0.002 0.000 0.334 143 Y C -0.765 175.220 175.900 0.142 0.000 1.286 143 Y CA -0.292 57.888 58.100 0.133 0.000 1.688 143 Y CB -0.848 37.670 38.460 0.098 0.000 1.662 143 Y HN 0.501 nan 8.280 nan 0.000 0.465 144 N N 1.037 119.754 118.700 0.028 0.000 3.277 144 N HA 0.393 5.132 4.740 -0.002 0.000 0.278 144 N C -2.339 173.286 175.510 0.192 0.000 1.544 144 N CA -1.053 52.022 53.050 0.042 0.000 0.869 144 N CB 1.328 39.864 38.487 0.081 0.000 1.584 144 N HN 0.142 nan 8.380 nan 0.000 0.564 145 Y N -0.681 119.637 120.300 0.030 0.000 2.436 145 Y HA 0.442 4.991 4.550 -0.002 0.000 0.327 145 Y C -1.299 174.639 175.900 0.063 0.000 1.138 145 Y CA -0.787 57.368 58.100 0.093 0.000 1.042 145 Y CB 1.626 40.139 38.460 0.087 0.000 1.302 145 Y HN 0.566 nan 8.280 nan 0.000 0.439 146 N N 1.530 120.145 118.700 -0.142 0.000 2.434 146 N HA 0.357 5.095 4.740 -0.002 0.000 0.266 146 N C -0.909 174.429 175.510 -0.286 0.000 1.223 146 N CA -0.365 52.555 53.050 -0.216 0.000 0.972 146 N CB 1.379 39.650 38.487 -0.361 0.000 1.207 146 N HN 0.469 nan 8.380 nan 0.000 0.525 147 S N -0.203 115.294 115.700 -0.339 0.000 2.554 147 S HA 0.411 4.879 4.470 -0.002 0.000 0.278 147 S C -0.686 173.609 174.600 -0.508 0.000 1.242 147 S CA -0.426 57.637 58.200 -0.228 0.000 1.051 147 S CB 0.321 63.467 63.200 -0.089 0.000 0.986 147 S HN 0.469 nan 8.310 nan 0.000 0.502 148 H N 0.359 119.420 119.070 -0.015 0.000 2.985 148 H HA 0.498 5.053 4.556 -0.003 0.000 0.360 148 H C -0.861 174.400 175.328 -0.111 0.000 1.221 148 H CA -0.971 55.042 56.048 -0.057 0.000 1.121 148 H CB 0.977 30.699 29.762 -0.066 0.000 1.854 148 H HN 0.377 nan 8.280 nan 0.000 0.551 149 N N 0.468 119.159 118.700 -0.015 0.000 2.399 149 N HA 0.369 5.107 4.740 -0.002 0.000 0.295 149 N C -1.144 174.101 175.510 -0.442 0.000 1.048 149 N CA -0.525 52.379 53.050 -0.242 0.000 0.886 149 N CB 2.388 40.603 38.487 -0.453 0.000 1.185 149 N HN 0.193 nan 8.380 nan 0.000 0.487 150 V N 3.379 122.975 119.914 -0.530 0.000 2.357 150 V HA 0.298 4.416 4.120 -0.002 0.000 0.284 150 V C -0.881 174.956 176.094 -0.428 0.000 1.018 150 V CA -0.655 61.316 62.300 -0.548 0.000 0.841 150 V CB 0.024 31.456 31.823 -0.651 0.000 0.991 150 V HN 0.473 nan 8.190 nan 0.000 0.437 151 Y N 5.293 125.621 120.300 0.045 0.000 2.350 151 Y HA 0.584 5.133 4.550 -0.002 0.000 0.340 151 Y C 0.350 176.243 175.900 -0.013 0.000 1.006 151 Y CA -0.471 57.645 58.100 0.026 0.000 1.166 151 Y CB 0.962 39.434 38.460 0.020 0.000 1.168 151 Y HN 0.440 nan 8.280 nan 0.000 0.502 152 I N 5.019 125.577 120.570 -0.021 0.000 2.474 152 I HA 0.509 4.677 4.170 -0.002 0.000 0.294 152 I C -0.440 175.637 176.117 -0.067 0.000 1.005 152 I CA -0.625 60.607 61.300 -0.113 0.000 1.113 152 I CB 1.498 39.283 38.000 -0.359 0.000 1.289 152 I HN 0.506 nan 8.210 nan 0.000 0.436 153 M N 4.026 123.610 119.600 -0.028 0.000 2.550 153 M HA 0.614 5.092 4.480 -0.002 0.000 0.292 153 M C -0.484 175.794 176.300 -0.037 0.000 1.221 153 M CA -0.694 54.606 55.300 0.000 0.000 0.873 153 M CB 2.386 34.995 32.600 0.016 0.000 1.727 153 M HN 0.622 nan 8.290 nan 0.000 0.459 154 A N 0.778 123.591 122.820 -0.013 0.000 2.351 154 A HA 0.388 4.707 4.320 -0.002 0.000 0.257 154 A C -0.559 176.994 177.584 -0.052 0.000 1.087 154 A CA 0.005 52.015 52.037 -0.044 0.000 0.798 154 A CB 0.166 19.168 19.000 0.004 0.000 1.033 154 A HN 0.788 nan 8.150 nan 0.000 0.488 155 D N 0.941 121.292 120.400 -0.081 0.000 2.443 155 D HA 0.218 4.857 4.640 -0.002 0.000 0.281 155 D C 0.757 177.034 176.300 -0.038 0.000 1.210 155 D CA -0.309 53.657 54.000 -0.057 0.000 0.875 155 D CB 0.182 40.936 40.800 -0.077 0.000 1.125 155 D HN 0.529 nan 8.370 nan 0.000 0.503 156 K N 0.482 120.873 120.400 -0.016 0.000 2.113 156 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 156 K C 1.705 178.307 176.600 0.003 0.000 1.047 156 K CA 1.246 57.532 56.287 -0.000 0.000 0.928 156 K CB 0.237 32.741 32.500 0.007 0.000 0.716 156 K HN 0.465 nan 8.250 nan 0.000 0.446 157 Q N 0.686 120.486 119.800 0.001 0.000 2.112 157 Q HA -0.176 4.162 4.340 -0.002 0.000 0.206 157 Q C 1.163 177.169 176.000 0.009 0.000 0.987 157 Q CA 1.553 57.359 55.803 0.006 0.000 0.858 157 Q CB -0.053 28.688 28.738 0.004 0.000 0.905 157 Q HN 0.289 nan 8.270 nan 0.000 0.420 158 K N 0.028 120.430 120.400 0.004 0.000 2.399 158 K HA 0.091 4.409 4.320 -0.002 0.000 0.204 158 K C -0.130 176.484 176.600 0.023 0.000 1.023 158 K CA -0.044 56.251 56.287 0.013 0.000 1.127 158 K CB 0.423 32.927 32.500 0.008 0.000 0.856 158 K HN 0.088 nan 8.250 nan 0.000 0.514 159 N N 0.770 119.481 118.700 0.020 0.000 2.740 159 N HA -0.182 4.556 4.740 -0.002 0.000 0.248 159 N C -0.475 175.073 175.510 0.063 0.000 1.062 159 N CA 1.046 54.125 53.050 0.048 0.000 0.704 159 N CB -0.925 37.603 38.487 0.070 0.000 0.968 159 N HN 0.482 nan 8.380 nan 0.000 0.547 160 G N -0.977 107.783 108.800 -0.067 0.000 3.003 160 G HA2 0.748 4.707 3.960 -0.002 0.000 0.243 160 G HA3 0.748 4.707 3.960 -0.002 0.000 0.243 160 G C -0.603 173.992 174.900 -0.508 0.000 1.176 160 G CA -0.289 44.617 45.100 -0.323 0.000 0.812 160 G HN 0.639 nan 8.290 nan 0.000 0.584 161 I N -2.949 117.226 120.570 -0.659 0.000 2.969 161 I HA 0.758 4.927 4.170 -0.002 0.000 0.307 161 I C -1.367 174.598 176.117 -0.254 0.000 1.149 161 I CA -1.238 59.777 61.300 -0.475 0.000 1.008 161 I CB 2.682 40.278 38.000 -0.673 0.000 1.232 161 I HN 0.054 nan 8.210 nan 0.000 0.435 162 K N 2.949 123.271 120.400 -0.132 0.000 2.324 162 K HA 0.753 5.072 4.320 -0.002 0.000 0.253 162 K C -1.400 175.206 176.600 0.010 0.000 0.932 162 K CA -0.721 55.547 56.287 -0.031 0.000 0.799 162 K CB 2.843 35.345 32.500 0.003 0.000 1.154 162 K HN 0.575 nan 8.250 nan 0.000 0.425 163 V N 3.512 123.469 119.914 0.073 0.000 2.789 163 V HA 0.480 4.598 4.120 -0.002 0.000 0.311 163 V C -0.516 175.670 176.094 0.154 0.000 1.073 163 V CA -1.073 61.312 62.300 0.142 0.000 0.921 163 V CB 2.176 34.130 31.823 0.218 0.000 1.009 163 V HN 0.925 nan 8.190 nan 0.000 0.426 164 N N 3.137 121.955 118.700 0.197 0.000 2.277 164 N HA 0.751 5.490 4.740 -0.002 0.000 0.286 164 N C -1.364 174.318 175.510 0.287 0.000 1.140 164 N CA -0.437 52.627 53.050 0.024 0.000 0.799 164 N CB 3.365 41.764 38.487 -0.147 0.000 1.596 164 N HN 0.638 nan 8.380 nan 0.000 0.473 165 F N -2.068 117.819 119.950 -0.104 0.000 2.842 165 F HA 0.546 5.071 4.527 -0.003 0.000 0.319 165 F C -1.845 173.886 175.800 -0.114 0.000 1.159 165 F CA -1.063 56.911 58.000 -0.043 0.000 0.902 165 F CB 1.155 40.107 39.000 -0.080 0.000 1.311 165 F HN 0.304 nan 8.300 nan 0.000 0.453 166 K N 2.406 122.864 120.400 0.097 0.000 2.323 166 K HA 0.627 4.945 4.320 -0.002 0.000 0.259 166 K C -1.352 175.223 176.600 -0.041 0.000 0.947 166 K CA -0.793 55.480 56.287 -0.025 0.000 0.819 166 K CB 2.238 34.743 32.500 0.010 0.000 1.109 166 K HN 0.444 nan 8.250 nan 0.000 0.429 167 I N 3.055 123.495 120.570 -0.216 0.000 2.392 167 I HA 0.303 4.471 4.170 -0.002 0.000 0.295 167 I C 0.093 176.045 176.117 -0.275 0.000 0.985 167 I CA -0.672 60.322 61.300 -0.510 0.000 1.221 167 I CB 1.420 39.067 38.000 -0.588 0.000 1.366 167 I HN 0.476 nan 8.210 nan 0.000 0.467 168 R N 5.318 125.779 120.500 -0.065 0.000 2.288 168 R HA 0.364 4.703 4.340 -0.002 0.000 0.326 168 R C -0.678 175.537 176.300 -0.141 0.000 0.959 168 R CA -0.683 55.379 56.100 -0.063 0.000 0.834 168 R CB 1.100 31.415 30.300 0.024 0.000 1.157 168 R HN 0.488 nan 8.270 nan 0.000 0.470 169 H N 1.959 121.052 119.070 0.039 0.000 2.527 169 H HA 0.170 4.725 4.556 -0.002 0.000 0.321 169 H C -0.058 175.295 175.328 0.042 0.000 1.087 169 H CA -0.440 55.627 56.048 0.031 0.000 1.337 169 H CB 1.020 30.845 29.762 0.105 0.000 1.440 169 H HN 0.361 nan 8.280 nan 0.000 0.490 170 N N 3.563 122.357 118.700 0.156 0.000 2.470 170 N HA 0.125 4.864 4.740 -0.002 0.000 0.268 170 N C 0.386 175.963 175.510 0.110 0.000 1.136 170 N CA -0.054 53.059 53.050 0.106 0.000 0.961 170 N CB 1.269 39.804 38.487 0.079 0.000 1.067 170 N HN 0.441 nan 8.380 nan 0.000 0.468 171 I N 1.277 121.900 120.570 0.088 0.000 2.499 171 I HA 0.065 4.233 4.170 -0.002 0.000 0.296 171 I C 1.650 177.805 176.117 0.063 0.000 0.992 171 I CA -0.470 60.874 61.300 0.074 0.000 1.297 171 I CB 1.053 39.091 38.000 0.064 0.000 1.410 171 I HN 0.427 nan 8.210 nan 0.000 0.507 172 E N 2.302 122.538 120.200 0.060 0.000 2.209 172 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 172 E C 0.826 177.452 176.600 0.043 0.000 0.993 172 E CA 1.347 57.780 56.400 0.054 0.000 0.819 172 E CB -0.113 29.618 29.700 0.051 0.000 0.745 172 E HN 0.712 nan 8.360 nan 0.000 0.477 173 D N -0.887 119.536 120.400 0.039 0.000 2.349 173 D HA 0.007 4.645 4.640 -0.002 0.000 0.224 173 D C 1.287 177.605 176.300 0.031 0.000 1.029 173 D CA 0.782 54.801 54.000 0.032 0.000 0.879 173 D CB 0.330 41.147 40.800 0.028 0.000 0.906 173 D HN 0.218 nan 8.370 nan 0.000 0.528 174 G N -0.849 107.973 108.800 0.036 0.000 2.213 174 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.226 174 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.226 174 G C 0.486 175.406 174.900 0.033 0.000 0.992 174 G CA 0.298 45.417 45.100 0.032 0.000 0.632 174 G HN 0.596 nan 8.290 nan 0.000 0.511 175 S N -1.238 114.483 115.700 0.036 0.000 2.632 175 S HA 0.740 5.208 4.470 -0.002 0.000 0.267 175 S C 0.210 174.839 174.600 0.048 0.000 1.193 175 S CA 0.459 58.681 58.200 0.037 0.000 1.003 175 S CB 1.467 64.689 63.200 0.036 0.000 1.073 175 S HN 1.569 nan 8.310 nan 0.000 0.553 176 V N 1.271 121.216 119.914 0.051 0.000 2.789 176 V HA 0.666 4.784 4.120 -0.002 0.000 0.311 176 V C -1.587 174.559 176.094 0.086 0.000 1.073 176 V CA -0.594 61.745 62.300 0.067 0.000 0.921 176 V CB 2.023 33.873 31.823 0.046 0.000 1.009 176 V HN 0.905 nan 8.190 nan 0.000 0.426 177 Q N 4.455 124.334 119.800 0.132 0.000 2.394 177 Q HA 0.524 4.862 4.340 -0.002 0.000 0.259 177 Q C -1.182 174.928 176.000 0.184 0.000 1.021 177 Q CA -0.295 55.615 55.803 0.180 0.000 0.805 177 Q CB 1.445 30.331 28.738 0.246 0.000 1.226 177 Q HN 0.867 nan 8.270 nan 0.000 0.476 178 L N 3.218 124.511 121.223 0.117 0.000 2.397 178 L HA 0.715 5.054 4.340 -0.002 0.000 0.271 178 L C -0.965 175.924 176.870 0.031 0.000 1.148 178 L CA 0.366 55.237 54.840 0.051 0.000 0.825 178 L CB 1.039 43.114 42.059 0.026 0.000 1.117 178 L HN 0.735 nan 8.230 nan 0.000 0.456 179 A N 4.625 127.394 122.820 -0.085 0.000 2.466 179 A HA 0.405 4.723 4.320 -0.002 0.000 0.291 179 A C -0.986 176.498 177.584 -0.166 0.000 1.234 179 A CA -0.725 51.127 52.037 -0.308 0.000 0.752 179 A CB 0.053 18.811 19.000 -0.404 0.000 1.153 179 A HN 0.720 nan 8.150 nan 0.000 0.458 180 D N 1.997 122.321 120.400 -0.127 0.000 2.348 180 D HA 0.257 4.896 4.640 -0.002 0.000 0.253 180 D C -0.650 175.570 176.300 -0.133 0.000 1.161 180 D CA 0.712 54.677 54.000 -0.060 0.000 0.876 180 D CB 0.747 41.610 40.800 0.104 0.000 1.160 180 D HN 0.560 nan 8.370 nan 0.000 0.459 181 H N 1.512 120.224 119.070 -0.596 0.000 2.476 181 H HA 0.302 4.856 4.556 -0.003 0.000 0.328 181 H C -0.812 174.095 175.328 -0.702 0.000 1.073 181 H CA -0.235 55.395 56.048 -0.697 0.000 1.229 181 H CB 0.587 29.477 29.762 -1.452 0.000 1.432 181 H HN 0.291 nan 8.280 nan 0.000 0.477 182 Y N 1.476 121.717 120.300 -0.099 0.000 2.350 182 Y HA 0.346 4.894 4.550 -0.002 0.000 0.338 182 Y C -0.029 175.875 175.900 0.008 0.000 0.961 182 Y CA -0.657 57.440 58.100 -0.005 0.000 1.100 182 Y CB 1.822 40.321 38.460 0.064 0.000 1.179 182 Y HN 0.550 nan 8.280 nan 0.000 0.454 183 Q N 2.955 122.843 119.800 0.147 0.000 2.379 183 Q HA 0.599 4.938 4.340 -0.002 0.000 0.278 183 Q C -1.943 174.125 176.000 0.114 0.000 1.068 183 Q CA -0.911 54.978 55.803 0.144 0.000 0.816 183 Q CB 2.351 31.209 28.738 0.199 0.000 1.387 183 Q HN 0.797 nan 8.270 nan 0.000 0.413 184 Q N 1.945 121.802 119.800 0.095 0.000 2.359 184 Q HA 0.536 4.874 4.340 -0.002 0.000 0.274 184 Q C -1.599 174.425 176.000 0.041 0.000 1.074 184 Q CA -0.884 54.943 55.803 0.040 0.000 0.810 184 Q CB 2.277 31.039 28.738 0.041 0.000 1.342 184 Q HN 0.527 nan 8.270 nan 0.000 0.427 185 N N 0.680 119.343 118.700 -0.061 0.000 2.296 185 N HA 0.587 5.326 4.740 -0.002 0.000 0.294 185 N C -1.605 173.875 175.510 -0.051 0.000 1.033 185 N CA -0.536 52.495 53.050 -0.033 0.000 0.839 185 N CB 2.160 40.524 38.487 -0.205 0.000 1.395 185 N HN 0.607 nan 8.380 nan 0.000 0.479 186 T N -1.423 113.235 114.554 0.173 0.000 2.916 186 T HA 0.594 4.943 4.350 -0.002 0.000 0.298 186 T C -3.058 171.850 174.700 0.346 0.000 1.031 186 T CA -2.091 60.133 62.100 0.207 0.000 0.993 186 T CB 2.248 71.192 68.868 0.126 0.000 1.045 186 T HN 0.140 nan 8.240 nan 0.000 0.454 187 P HA 0.279 nan 4.420 nan 0.000 0.269 187 P C 0.439 177.848 177.300 0.181 0.000 1.209 187 P CA -0.448 62.812 63.100 0.266 0.000 0.776 187 P CB 1.191 32.999 31.700 0.181 0.000 0.876 188 I N 0.684 121.344 120.570 0.150 0.000 2.494 188 I HA 0.046 4.214 4.170 -0.002 0.000 0.250 188 I C 1.715 177.878 176.117 0.076 0.000 1.112 188 I CA 0.711 62.074 61.300 0.105 0.000 1.438 188 I CB -0.568 37.483 38.000 0.086 0.000 1.111 188 I HN 0.426 nan 8.210 nan 0.000 0.431 189 G N -0.180 108.660 108.800 0.067 0.000 2.616 189 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.268 189 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.268 189 G C 0.041 174.969 174.900 0.046 0.000 1.213 189 G CA -0.027 45.101 45.100 0.047 0.000 0.926 189 G HN 0.115 nan 8.290 nan 0.000 0.523 190 D N -1.031 119.389 120.400 0.034 0.000 2.379 190 D HA 0.136 4.775 4.640 -0.002 0.000 0.208 190 D C 1.671 177.986 176.300 0.025 0.000 1.065 190 D CA 0.305 54.324 54.000 0.032 0.000 0.848 190 D CB -0.181 40.635 40.800 0.026 0.000 0.949 190 D HN 0.464 nan 8.370 nan 0.000 0.509 191 G N 1.369 110.179 108.800 0.018 0.000 2.732 191 G HA2 0.210 4.168 3.960 -0.002 0.000 0.244 191 G HA3 0.210 4.168 3.960 -0.002 0.000 0.244 191 G C -2.037 172.867 174.900 0.005 0.000 1.226 191 G CA -0.691 44.413 45.100 0.007 0.000 0.860 191 G HN 0.111 nan 8.290 nan 0.000 0.583 192 P HA 0.354 nan 4.420 nan 0.000 0.277 192 P C -0.268 177.018 177.300 -0.025 0.000 1.240 192 P CA -0.195 62.902 63.100 -0.005 0.000 0.798 192 P CB 1.480 33.174 31.700 -0.010 0.000 0.979 193 V N -0.326 119.580 119.914 -0.013 0.000 3.102 193 V HA 0.525 4.643 4.120 -0.002 0.000 0.312 193 V C -0.368 175.719 176.094 -0.012 0.000 1.135 193 V CA -1.329 60.940 62.300 -0.053 0.000 1.022 193 V CB 1.716 33.506 31.823 -0.055 0.000 1.056 193 V HN 0.283 nan 8.190 nan 0.000 0.436 194 L N 2.671 123.868 121.223 -0.044 0.000 2.278 194 L HA 0.457 4.795 4.340 -0.002 0.000 0.287 194 L C -0.459 176.463 176.870 0.086 0.000 1.072 194 L CA -0.226 54.600 54.840 -0.023 0.000 0.819 194 L CB 0.888 42.880 42.059 -0.111 0.000 1.176 194 L HN 0.498 nan 8.230 nan 0.000 0.435 195 L N 6.614 127.878 121.223 0.068 0.000 2.265 195 L HA 0.449 4.788 4.340 -0.002 0.000 0.288 195 L C -1.881 175.048 176.870 0.098 0.000 1.058 195 L CA -1.639 53.248 54.840 0.077 0.000 0.809 195 L CB 1.035 43.124 42.059 0.051 0.000 1.179 195 L HN 0.413 nan 8.230 nan 0.000 0.429 196 P HA 0.281 nan 4.420 nan 0.000 0.283 196 P C -1.103 176.347 177.300 0.250 0.000 1.271 196 P CA -0.658 62.626 63.100 0.307 0.000 0.841 196 P CB 1.608 33.524 31.700 0.360 0.000 1.122 197 D N 0.525 121.063 120.400 0.230 0.000 2.377 197 D HA 0.140 4.779 4.640 -0.002 0.000 0.245 197 D C 0.207 176.574 176.300 0.112 0.000 1.196 197 D CA 0.065 54.105 54.000 0.066 0.000 0.962 197 D CB 0.290 41.043 40.800 -0.078 0.000 1.127 197 D HN 0.259 nan 8.370 nan 0.000 0.471 198 N N 1.547 120.305 118.700 0.097 0.000 2.412 198 N HA 0.050 4.789 4.740 -0.002 0.000 0.258 198 N C 0.134 175.768 175.510 0.205 0.000 1.236 198 N CA 0.551 53.681 53.050 0.132 0.000 0.882 198 N CB 0.229 38.773 38.487 0.096 0.000 1.066 198 N HN 0.462 nan 8.380 nan 0.000 0.465 199 H N -0.854 118.269 119.070 0.088 0.000 2.883 199 H HA 0.396 4.950 4.556 -0.003 0.000 0.277 199 H C -1.356 174.086 175.328 0.190 0.000 1.451 199 H CA -0.836 55.268 56.048 0.094 0.000 1.157 199 H CB 0.659 30.383 29.762 -0.063 0.000 1.851 199 H HN 0.507 nan 8.280 nan 0.000 0.566 200 Y N -0.399 119.864 120.300 -0.062 0.000 2.644 200 Y HA 0.713 5.261 4.550 -0.002 0.000 0.338 200 Y C -1.796 173.981 175.900 -0.205 0.000 1.119 200 Y CA -1.520 56.407 58.100 -0.288 0.000 1.060 200 Y CB 1.356 39.519 38.460 -0.495 0.000 1.294 200 Y HN 0.551 nan 8.280 nan 0.000 0.472 201 L N 2.318 123.425 121.223 -0.192 0.000 2.329 201 L HA 0.580 4.918 4.340 -0.002 0.000 0.279 201 L C -0.204 176.603 176.870 -0.106 0.000 1.014 201 L CA -1.016 53.691 54.840 -0.221 0.000 0.814 201 L CB 2.059 44.004 42.059 -0.190 0.000 1.257 201 L HN 0.802 nan 8.230 nan 0.000 0.424 202 S N 1.945 117.588 115.700 -0.094 0.000 2.429 202 S HA 0.561 5.029 4.470 -0.002 0.000 0.302 202 S C -0.554 174.041 174.600 -0.009 0.000 1.115 202 S CA -0.500 57.708 58.200 0.014 0.000 1.095 202 S CB 0.264 63.491 63.200 0.044 0.000 0.987 202 S HN 0.655 nan 8.310 nan 0.000 0.474 203 C N 4.354 123.659 119.300 0.009 0.000 2.614 203 C HA 0.841 5.300 4.460 -0.002 0.000 0.320 203 C C -0.569 174.480 174.990 0.098 0.000 1.200 203 C CA -0.870 58.174 59.018 0.043 0.000 1.700 203 C CB 1.043 28.790 27.740 0.011 0.000 2.275 203 C HN 0.919 nan 8.230 nan 0.000 0.492 204 Q N 0.815 120.696 119.800 0.135 0.000 2.309 204 Q HA 0.768 5.107 4.340 -0.002 0.000 0.273 204 Q C -1.624 174.476 176.000 0.167 0.000 1.040 204 Q CA -0.218 55.681 55.803 0.161 0.000 0.834 204 Q CB 1.951 30.781 28.738 0.153 0.000 1.345 204 Q HN 0.671 nan 8.270 nan 0.000 0.414 205 S N 0.791 116.597 115.700 0.177 0.000 2.541 205 S HA 0.891 5.360 4.470 -0.002 0.000 0.280 205 S C -1.397 173.262 174.600 0.099 0.000 1.112 205 S CA -0.613 57.635 58.200 0.081 0.000 0.925 205 S CB 1.896 65.045 63.200 -0.085 0.000 1.067 205 S HN 0.813 nan 8.310 nan 0.000 0.479 206 A N 2.978 125.823 122.820 0.043 0.000 2.330 206 A HA 0.786 5.105 4.320 -0.002 0.000 0.313 206 A C -0.927 176.644 177.584 -0.022 0.000 1.124 206 A CA -0.641 51.420 52.037 0.040 0.000 0.774 206 A CB 0.502 19.544 19.000 0.069 0.000 1.198 206 A HN 0.768 nan 8.150 nan 0.000 0.465 207 L N 2.423 123.600 121.223 -0.077 0.000 2.322 207 L HA 0.753 5.092 4.340 -0.002 0.000 0.279 207 L C 0.516 177.364 176.870 -0.037 0.000 1.036 207 L CA -0.401 54.323 54.840 -0.193 0.000 0.807 207 L CB 1.790 43.471 42.059 -0.630 0.000 1.226 207 L HN 0.915 nan 8.230 nan 0.000 0.433 208 S N 1.495 117.261 115.700 0.110 0.000 2.776 208 S HA 0.695 5.163 4.470 -0.002 0.000 0.292 208 S C -1.283 173.448 174.600 0.217 0.000 1.187 208 S CA -1.121 57.209 58.200 0.216 0.000 0.834 208 S CB 2.618 65.882 63.200 0.106 0.000 1.199 208 S HN 0.392 nan 8.310 nan 0.000 0.514 209 K N 0.873 121.353 120.400 0.134 0.000 2.375 209 K HA 0.475 4.794 4.320 -0.002 0.000 0.249 209 K C -1.720 175.001 176.600 0.202 0.000 0.942 209 K CA -0.521 55.835 56.287 0.115 0.000 0.806 209 K CB 1.843 34.334 32.500 -0.015 0.000 1.227 209 K HN 0.799 nan 8.250 nan 0.000 0.430 210 D N 3.660 124.282 120.400 0.370 0.000 2.339 210 D HA 0.116 4.754 4.640 -0.002 0.000 0.241 210 D C -1.311 175.012 176.300 0.038 0.000 1.183 210 D CA -2.057 51.986 54.000 0.072 0.000 0.859 210 D CB 1.182 41.901 40.800 -0.136 0.000 1.067 210 D HN 0.107 nan 8.370 nan 0.000 0.484 211 P HA -0.133 nan 4.420 nan 0.000 0.221 211 P C 0.311 177.602 177.300 -0.014 0.000 1.145 211 P CA 0.825 63.933 63.100 0.012 0.000 0.795 211 P CB 0.459 32.163 31.700 0.008 0.000 0.775 212 N N -0.329 118.344 118.700 -0.046 0.000 2.230 212 N HA 0.024 4.763 4.740 -0.002 0.000 0.202 212 N C 0.221 175.672 175.510 -0.099 0.000 1.119 212 N CA 0.184 53.199 53.050 -0.059 0.000 0.851 212 N CB 0.267 38.720 38.487 -0.056 0.000 0.990 212 N HN 0.228 nan 8.380 nan 0.000 0.497 213 E N 1.361 121.462 120.200 -0.164 0.000 2.115 213 E HA 0.174 4.522 4.350 -0.002 0.000 0.282 213 E C 0.464 176.984 176.600 -0.133 0.000 0.987 213 E CA -0.289 55.946 56.400 -0.274 0.000 0.797 213 E CB 0.679 29.927 29.700 -0.753 0.000 1.086 213 E HN -0.251 nan 8.360 nan 0.000 0.397 214 K N 3.216 123.576 120.400 -0.066 0.000 2.356 214 K HA 0.169 4.487 4.320 -0.002 0.000 0.195 214 K C 0.211 176.839 176.600 0.046 0.000 1.037 214 K CA 0.259 56.548 56.287 0.003 0.000 1.014 214 K CB 0.114 32.612 32.500 -0.003 0.000 0.815 214 K HN 0.398 nan 8.250 nan 0.000 0.507 215 R N 1.506 122.031 120.500 0.040 0.000 2.615 215 R HA 0.076 4.414 4.340 -0.002 0.000 0.270 215 R C -0.093 176.353 176.300 0.244 0.000 1.081 215 R CA -0.529 55.635 56.100 0.107 0.000 1.154 215 R CB 0.336 30.684 30.300 0.079 0.000 1.063 215 R HN -0.069 nan 8.270 nan 0.000 0.519 216 D N 2.144 122.703 120.400 0.266 0.000 2.417 216 D HA 0.006 4.644 4.640 -0.002 0.000 0.250 216 D C -0.432 176.183 176.300 0.525 0.000 1.166 216 D CA 0.679 54.905 54.000 0.377 0.000 0.881 216 D CB 0.365 41.371 40.800 0.343 0.000 1.164 216 D HN 0.535 nan 8.370 nan 0.000 0.467 217 H N 1.441 120.579 119.070 0.113 0.000 2.918 217 H HA 0.538 5.093 4.556 -0.002 0.000 0.303 217 H C -1.590 173.153 175.328 -0.976 0.000 1.380 217 H CA -1.140 54.707 56.048 -0.336 0.000 1.134 217 H CB 0.923 30.587 29.762 -0.164 0.000 1.842 217 H HN 0.424 nan 8.280 nan 0.000 0.533 218 M N 2.025 121.054 119.600 -0.950 0.000 2.322 218 M HA 0.446 4.925 4.480 -0.002 0.000 0.286 218 M C -2.150 174.093 176.300 -0.095 0.000 1.111 218 M CA -0.707 54.216 55.300 -0.628 0.000 0.941 218 M CB 2.087 34.237 32.600 -0.749 0.000 1.671 218 M HN 0.379 nan 8.290 nan 0.000 0.470 219 V N 5.088 125.006 119.914 0.008 0.000 2.427 219 V HA 0.639 4.758 4.120 -0.002 0.000 0.286 219 V C -0.955 175.159 176.094 0.033 0.000 1.034 219 V CA -0.698 61.620 62.300 0.029 0.000 0.893 219 V CB 1.631 33.480 31.823 0.043 0.000 0.982 219 V HN 0.773 nan 8.190 nan 0.000 0.452 220 L N 6.106 127.347 121.223 0.029 0.000 2.410 220 L HA 0.768 5.107 4.340 -0.002 0.000 0.270 220 L C -1.281 175.560 176.870 -0.048 0.000 0.983 220 L CA -0.458 54.395 54.840 0.023 0.000 0.822 220 L CB 1.774 43.926 42.059 0.155 0.000 1.285 220 L HN 0.607 nan 8.230 nan 0.000 0.409 221 L N 4.299 125.478 121.223 -0.072 0.000 2.349 221 L HA 0.686 5.025 4.340 -0.002 0.000 0.278 221 L C -1.013 175.740 176.870 -0.195 0.000 0.996 221 L CA 0.142 54.891 54.840 -0.152 0.000 0.825 221 L CB 1.550 43.562 42.059 -0.079 0.000 1.243 221 L HN 0.829 nan 8.230 nan 0.000 0.412 222 E N 3.748 123.730 120.200 -0.364 0.000 2.314 222 E HA 0.577 4.925 4.350 -0.002 0.000 0.272 222 E C -1.925 174.351 176.600 -0.541 0.000 0.884 222 E CA -0.615 55.613 56.400 -0.286 0.000 0.753 222 E CB 1.546 31.160 29.700 -0.144 0.000 1.213 222 E HN 0.509 nan 8.360 nan 0.000 0.432 223 F N 2.184 122.147 119.950 0.021 0.000 2.547 223 F HA 0.524 5.050 4.527 -0.002 0.000 0.316 223 F C -0.732 175.075 175.800 0.012 0.000 1.121 223 F CA -0.723 57.294 58.000 0.029 0.000 0.911 223 F CB 2.073 41.092 39.000 0.030 0.000 1.179 223 F HN 0.135 nan 8.300 nan 0.000 0.443 224 V N 2.028 122.040 119.914 0.163 0.000 2.686 224 V HA 0.652 4.770 4.120 -0.002 0.000 0.306 224 V C -0.721 175.384 176.094 0.018 0.000 1.065 224 V CA -0.620 61.713 62.300 0.055 0.000 0.894 224 V CB 2.363 34.182 31.823 -0.007 0.000 1.004 224 V HN 0.804 nan 8.190 nan 0.000 0.424 225 T N 3.321 117.844 114.554 -0.052 0.000 2.886 225 T HA 0.724 5.073 4.350 -0.002 0.000 0.292 225 T C -0.015 174.522 174.700 -0.273 0.000 1.012 225 T CA -0.295 61.731 62.100 -0.125 0.000 0.982 225 T CB 1.841 70.665 68.868 -0.074 0.000 1.018 225 T HN 0.980 nan 8.240 nan 0.000 0.451 226 A N 2.106 124.659 122.820 -0.445 0.000 2.371 226 A HA 0.898 5.217 4.320 -0.002 0.000 0.257 226 A C 0.319 177.611 177.584 -0.487 0.000 1.089 226 A CA -0.159 51.515 52.037 -0.604 0.000 0.794 226 A CB 0.117 18.370 19.000 -1.246 0.000 1.029 226 A HN 1.277 nan 8.150 nan 0.000 0.488 227 A N -0.349 122.115 122.820 -0.595 0.000 2.524 227 A HA 0.786 5.104 4.320 -0.002 0.000 0.303 227 A C 0.626 177.875 177.584 -0.558 0.000 1.195 227 A CA 0.006 51.701 52.037 -0.571 0.000 0.651 227 A CB -0.085 18.517 19.000 -0.663 0.000 1.323 227 A HN 2.630 nan 8.150 nan 0.000 0.479 228 G N -1.481 107.197 108.800 -0.202 0.000 2.176 228 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.232 228 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.232 228 G C -0.101 174.867 174.900 0.113 0.000 0.986 228 G CA 0.337 45.532 45.100 0.158 0.000 0.643 228 G HN 1.171 nan 8.290 nan 0.000 0.522 229 I N 1.515 122.120 120.570 0.058 0.000 2.569 229 I HA 0.530 4.698 4.170 -0.002 0.000 0.290 229 I C 0.559 176.816 176.117 0.234 0.000 1.088 229 I CA -0.352 61.000 61.300 0.086 0.000 1.047 229 I CB 2.353 40.337 38.000 -0.028 0.000 1.237 229 I HN 0.256 nan 8.210 nan 0.000 0.421 230 T N 0.000 114.655 114.554 0.169 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.152 62.100 0.086 0.000 1.349 230 T CB 0.000 68.880 68.868 0.021 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658