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 1f09_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXLQCF ARYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSQNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SYQSALSKDP NEKRDHMVLL EFVTAAGI 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 0.000 174.572 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 3 K N 2.025 122.399 120.400 -0.043 0.000 2.458 3 K HA 0.176 4.494 4.320 -0.002 0.000 0.194 3 K C 0.888 177.465 176.600 -0.039 0.000 1.024 3 K CA 0.856 57.119 56.287 -0.041 0.000 1.108 3 K CB -0.088 32.387 32.500 -0.042 0.000 0.846 3 K HN 0.666 nan 8.250 nan 0.000 0.518 4 G N 0.205 109.003 108.800 -0.004 0.000 3.104 4 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.237 4 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.237 4 G C 0.896 175.882 174.900 0.143 0.000 1.035 4 G CA -0.245 44.880 45.100 0.042 0.000 0.844 4 G HN 0.307 nan 8.290 nan 0.000 0.531 5 E N 1.493 121.743 120.200 0.082 0.000 2.068 5 E HA -0.278 4.071 4.350 -0.002 0.000 0.207 5 E C 2.287 178.979 176.600 0.154 0.000 1.032 5 E CA 1.968 58.434 56.400 0.111 0.000 0.839 5 E CB -0.026 29.682 29.700 0.015 0.000 0.758 5 E HN 0.735 nan 8.360 nan 0.000 0.457 6 E N 0.116 120.336 120.200 0.033 0.000 2.273 6 E HA -0.226 4.123 4.350 -0.002 0.000 0.198 6 E C 1.891 178.433 176.600 -0.097 0.000 1.002 6 E CA 0.985 57.372 56.400 -0.022 0.000 0.828 6 E CB -0.223 29.448 29.700 -0.049 0.000 0.747 6 E HN 0.210 nan 8.360 nan 0.000 0.491 7 L N -0.288 120.802 121.223 -0.221 0.000 2.291 7 L HA -0.039 4.300 4.340 -0.002 0.000 0.214 7 L C 1.637 178.188 176.870 -0.531 0.000 1.120 7 L CA 1.348 55.872 54.840 -0.527 0.000 0.799 7 L CB -0.355 41.154 42.059 -0.916 0.000 0.925 7 L HN 0.119 nan 8.230 nan 0.000 0.446 8 F N -2.109 117.825 119.950 -0.027 0.000 2.749 8 F HA 0.074 4.600 4.527 -0.002 0.000 0.300 8 F C 2.248 178.068 175.800 0.032 0.000 1.103 8 F CA 0.106 58.102 58.000 -0.007 0.000 1.342 8 F CB -1.069 37.867 39.000 -0.106 0.000 1.098 8 F HN -0.143 nan 8.300 nan 0.000 0.586 9 T N 0.167 114.810 114.554 0.148 0.000 2.774 9 T HA -0.198 4.151 4.350 -0.002 0.000 0.264 9 T C 1.255 176.030 174.700 0.125 0.000 1.037 9 T CA 1.705 63.865 62.100 0.100 0.000 1.152 9 T CB -0.568 68.328 68.868 0.045 0.000 0.842 9 T HN 0.509 nan 8.240 nan 0.000 0.483 10 G N -1.049 107.841 108.800 0.149 0.000 3.183 10 G HA2 0.510 4.469 3.960 -0.002 0.000 0.247 10 G HA3 0.510 4.469 3.960 -0.002 0.000 0.247 10 G C -1.076 173.964 174.900 0.233 0.000 1.211 10 G CA -0.595 44.611 45.100 0.177 0.000 0.835 10 G HN 0.093 nan 8.290 nan 0.000 0.604 11 V N 0.913 120.944 119.914 0.194 0.000 2.446 11 V HA 0.286 4.405 4.120 -0.002 0.000 0.276 11 V C 0.040 176.254 176.094 0.200 0.000 1.030 11 V CA -0.040 62.375 62.300 0.192 0.000 1.033 11 V CB 0.632 32.523 31.823 0.113 0.000 0.993 11 V HN 0.369 nan 8.190 nan 0.000 0.477 12 V N 9.008 129.102 119.914 0.300 0.000 2.472 12 V HA 0.404 4.523 4.120 -0.002 0.000 0.290 12 V C -2.176 174.004 176.094 0.142 0.000 1.037 12 V CA -2.006 60.486 62.300 0.320 0.000 0.908 12 V CB 1.897 34.104 31.823 0.640 0.000 0.985 12 V HN 0.715 nan 8.190 nan 0.000 0.454 13 P HA 0.467 nan 4.420 nan 0.000 0.279 13 P C -0.835 176.449 177.300 -0.027 0.000 1.239 13 P CA -0.064 63.038 63.100 0.004 0.000 0.789 13 P CB 0.931 32.638 31.700 0.012 0.000 0.933 14 I N 2.673 123.181 120.570 -0.104 0.000 2.689 14 I HA 0.473 4.641 4.170 -0.002 0.000 0.299 14 I C -0.532 175.508 176.117 -0.128 0.000 1.059 14 I CA -1.045 60.181 61.300 -0.124 0.000 1.055 14 I CB 2.247 40.117 38.000 -0.217 0.000 1.243 14 I HN 0.134 nan 8.210 nan 0.000 0.425 15 L N 6.397 127.562 121.223 -0.097 0.000 2.470 15 L HA 0.639 4.978 4.340 -0.002 0.000 0.268 15 L C -1.729 175.117 176.870 -0.039 0.000 0.964 15 L CA -0.524 54.266 54.840 -0.084 0.000 0.839 15 L CB 2.016 44.038 42.059 -0.061 0.000 1.276 15 L HN 0.312 nan 8.230 nan 0.000 0.403 16 V N 4.469 124.363 119.914 -0.033 0.000 2.577 16 V HA 0.574 4.693 4.120 -0.002 0.000 0.303 16 V C -0.705 175.434 176.094 0.075 0.000 1.042 16 V CA -0.668 61.667 62.300 0.058 0.000 0.872 16 V CB 2.192 34.110 31.823 0.159 0.000 0.998 16 V HN 0.694 nan 8.190 nan 0.000 0.423 17 E N 4.636 124.897 120.200 0.101 0.000 2.241 17 E HA 0.554 4.903 4.350 -0.002 0.000 0.263 17 E C -1.574 175.109 176.600 0.139 0.000 0.882 17 E CA -0.782 55.680 56.400 0.104 0.000 0.769 17 E CB 3.066 32.803 29.700 0.061 0.000 1.185 17 E HN 0.409 nan 8.360 nan 0.000 0.415 18 L N 2.183 123.512 121.223 0.175 0.000 2.385 18 L HA 0.547 4.885 4.340 -0.002 0.000 0.273 18 L C -1.362 175.544 176.870 0.060 0.000 0.990 18 L CA -0.547 54.394 54.840 0.169 0.000 0.821 18 L CB 1.903 44.173 42.059 0.350 0.000 1.279 18 L HN 0.289 nan 8.230 nan 0.000 0.412 19 D N 2.584 122.954 120.400 -0.050 0.000 2.391 19 D HA 0.751 5.390 4.640 -0.002 0.000 0.245 19 D C -0.337 175.727 176.300 -0.395 0.000 1.069 19 D CA 0.184 54.076 54.000 -0.180 0.000 0.831 19 D CB 1.939 42.677 40.800 -0.104 0.000 1.204 19 D HN 0.854 nan 8.370 nan 0.000 0.503 20 G N 1.336 109.617 108.800 -0.865 0.000 2.569 20 G HA2 0.538 4.497 3.960 -0.002 0.000 0.300 20 G HA3 0.538 4.497 3.960 -0.002 0.000 0.300 20 G C -1.506 172.820 174.900 -0.957 0.000 1.269 20 G CA -0.515 43.815 45.100 -1.283 0.000 0.959 20 G HN 0.356 nan 8.290 nan 0.000 0.478 21 D N -0.049 120.089 120.400 -0.436 0.000 2.613 21 D HA 0.356 4.995 4.640 -0.002 0.000 0.230 21 D C -1.441 174.921 176.300 0.104 0.000 1.365 21 D CA -0.225 53.726 54.000 -0.082 0.000 0.976 21 D CB 1.937 42.697 40.800 -0.066 0.000 1.415 21 D HN 0.194 nan 8.370 nan 0.000 0.589 22 V N 4.656 124.717 119.914 0.245 0.000 2.380 22 V HA 0.304 4.423 4.120 -0.002 0.000 0.286 22 V C 0.115 176.376 176.094 0.278 0.000 1.015 22 V CA -0.764 61.685 62.300 0.248 0.000 0.834 22 V CB 1.148 33.056 31.823 0.143 0.000 1.009 22 V HN 0.665 nan 8.190 nan 0.000 0.428 23 N N 4.104 122.960 118.700 0.260 0.000 2.721 23 N HA -0.214 4.524 4.740 -0.002 0.000 0.249 23 N C 1.197 176.753 175.510 0.077 0.000 1.072 23 N CA 1.828 55.014 53.050 0.227 0.000 0.710 23 N CB -1.097 37.581 38.487 0.318 0.000 0.993 23 N HN 1.447 nan 8.380 nan 0.000 0.547 24 G N -2.021 106.795 108.800 0.027 0.000 2.179 24 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.260 24 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.260 24 G C -0.130 174.677 174.900 -0.155 0.000 0.977 24 G CA 0.437 45.482 45.100 -0.092 0.000 0.641 24 G HN 0.709 nan 8.290 nan 0.000 0.533 25 H N 1.848 120.961 119.070 0.072 0.000 3.014 25 H HA 0.408 4.963 4.556 -0.002 0.000 0.266 25 H C 0.699 176.161 175.328 0.224 0.000 1.455 25 H CA -0.012 56.097 56.048 0.101 0.000 1.402 25 H CB 0.309 30.099 29.762 0.047 0.000 1.626 25 H HN 0.270 nan 8.280 nan 0.000 0.520 26 K N 3.679 124.202 120.400 0.205 0.000 2.350 26 K HA 0.285 4.604 4.320 -0.002 0.000 0.279 26 K C -0.530 176.223 176.600 0.256 0.000 1.027 26 K CA -0.027 56.326 56.287 0.110 0.000 0.969 26 K CB 0.706 33.213 32.500 0.011 0.000 0.954 26 K HN 0.463 nan 8.250 nan 0.000 0.474 27 F N -2.415 117.533 119.950 -0.003 0.000 2.858 27 F HA 0.507 5.032 4.527 -0.002 0.000 0.319 27 F C -1.352 174.458 175.800 0.016 0.000 1.166 27 F CA -1.074 56.926 58.000 -0.001 0.000 0.899 27 F CB 1.321 40.303 39.000 -0.030 0.000 1.332 27 F HN 0.248 nan 8.300 nan 0.000 0.461 28 S N 0.752 116.605 115.700 0.255 0.000 2.546 28 S HA 0.781 5.250 4.470 -0.002 0.000 0.272 28 S C -1.548 173.229 174.600 0.294 0.000 1.140 28 S CA -0.777 57.529 58.200 0.176 0.000 0.920 28 S CB 1.985 65.240 63.200 0.090 0.000 1.083 28 S HN 0.766 nan 8.310 nan 0.000 0.476 29 V N 1.230 121.330 119.914 0.309 0.000 2.709 29 V HA 0.715 4.834 4.120 -0.002 0.000 0.308 29 V C -0.246 175.990 176.094 0.237 0.000 1.062 29 V CA -0.656 61.857 62.300 0.354 0.000 0.901 29 V CB 1.941 34.088 31.823 0.540 0.000 1.003 29 V HN 0.767 nan 8.190 nan 0.000 0.425 30 S N 1.690 117.501 115.700 0.185 0.000 2.482 30 S HA 0.874 5.343 4.470 -0.002 0.000 0.303 30 S C 0.194 174.798 174.600 0.007 0.000 1.091 30 S CA -0.241 58.008 58.200 0.082 0.000 1.057 30 S CB 1.740 64.963 63.200 0.039 0.000 1.031 30 S HN 1.248 nan 8.310 nan 0.000 0.485 31 G N 1.669 110.400 108.800 -0.115 0.000 2.574 31 G HA2 0.794 4.752 3.960 -0.002 0.000 0.299 31 G HA3 0.794 4.752 3.960 -0.002 0.000 0.299 31 G C -1.772 172.871 174.900 -0.429 0.000 1.298 31 G CA -0.847 43.934 45.100 -0.533 0.000 0.952 31 G HN 0.662 nan 8.290 nan 0.000 0.477 32 E N -0.669 119.192 120.200 -0.565 0.000 2.388 32 E HA 0.678 5.027 4.350 -0.002 0.000 0.282 32 E C -0.223 176.143 176.600 -0.390 0.000 1.026 32 E CA -0.813 55.371 56.400 -0.360 0.000 0.820 32 E CB 1.647 31.213 29.700 -0.224 0.000 1.226 32 E HN 1.257 nan 8.360 nan 0.000 0.432 33 G N 1.080 109.706 108.800 -0.290 0.000 2.435 33 G HA2 0.518 4.477 3.960 -0.002 0.000 0.228 33 G HA3 0.518 4.477 3.960 -0.002 0.000 0.228 33 G C -1.691 173.077 174.900 -0.220 0.000 1.198 33 G CA -0.238 44.706 45.100 -0.261 0.000 0.948 33 G HN 0.787 nan 8.290 nan 0.000 0.487 34 E N -1.538 118.516 120.200 -0.244 0.000 2.412 34 E HA 0.613 4.962 4.350 -0.002 0.000 0.279 34 E C -0.565 175.812 176.600 -0.372 0.000 0.984 34 E CA -0.965 55.293 56.400 -0.236 0.000 0.788 34 E CB 1.834 31.465 29.700 -0.115 0.000 1.277 34 E HN 1.133 nan 8.360 nan 0.000 0.455 35 G N 0.258 108.776 108.800 -0.471 0.000 2.524 35 G HA2 0.480 4.438 3.960 -0.002 0.000 0.310 35 G HA3 0.480 4.438 3.960 -0.002 0.000 0.310 35 G C -1.523 173.462 174.900 0.142 0.000 1.279 35 G CA -0.502 44.206 45.100 -0.653 0.000 0.974 35 G HN 0.431 nan 8.290 nan 0.000 0.484 36 D N 1.446 122.008 120.400 0.270 0.000 2.412 36 D HA 0.441 5.080 4.640 -0.002 0.000 0.276 36 D C 1.305 177.879 176.300 0.457 0.000 1.196 36 D CA -0.095 54.151 54.000 0.409 0.000 0.905 36 D CB 1.162 42.183 40.800 0.368 0.000 1.081 36 D HN 0.366 nan 8.370 nan 0.000 0.502 37 A N 1.778 124.904 122.820 0.510 0.000 1.986 37 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 37 A C 2.023 179.696 177.584 0.149 0.000 1.171 37 A CA 1.661 53.881 52.037 0.305 0.000 0.640 37 A CB -0.430 18.630 19.000 0.100 0.000 0.811 37 A HN 0.494 nan 8.150 nan 0.000 0.451 38 T N -1.376 113.232 114.554 0.091 0.000 2.897 38 T HA -0.153 4.195 4.350 -0.002 0.000 0.271 38 T C 0.749 175.137 174.700 -0.521 0.000 1.084 38 T CA 1.723 63.681 62.100 -0.237 0.000 1.123 38 T CB -0.416 68.226 68.868 -0.376 0.000 0.865 38 T HN 0.729 nan 8.240 nan 0.000 0.496 39 Y N -0.794 119.598 120.300 0.153 0.000 2.612 39 Y HA 0.451 5.000 4.550 -0.002 0.000 0.250 39 Y C 1.683 177.722 175.900 0.231 0.000 1.175 39 Y CA -0.599 57.600 58.100 0.166 0.000 1.205 39 Y CB 0.143 38.713 38.460 0.183 0.000 1.201 39 Y HN 0.152 nan 8.280 nan 0.000 0.532 40 G N 1.374 110.341 108.800 0.279 0.000 2.212 40 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.267 40 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.267 40 G C 0.299 175.368 174.900 0.281 0.000 1.002 40 G CA 0.551 45.792 45.100 0.236 0.000 0.729 40 G HN 0.380 nan 8.290 nan 0.000 0.517 41 K N -0.369 120.199 120.400 0.280 0.000 2.172 41 K HA 0.708 5.026 4.320 -0.002 0.000 0.276 41 K C -0.133 176.379 176.600 -0.146 0.000 1.013 41 K CA -0.651 55.613 56.287 -0.038 0.000 0.913 41 K CB 0.437 33.046 32.500 0.181 0.000 1.055 41 K HN 0.167 nan 8.250 nan 0.000 0.461 42 L N 2.483 123.504 121.223 -0.336 0.000 2.408 42 L HA 0.409 4.748 4.340 -0.002 0.000 0.268 42 L C -0.940 175.754 176.870 -0.294 0.000 0.986 42 L CA -0.538 54.123 54.840 -0.298 0.000 0.820 42 L CB 2.614 44.547 42.059 -0.210 0.000 1.303 42 L HN 0.635 nan 8.230 nan 0.000 0.411 43 T N 4.101 118.504 114.554 -0.252 0.000 2.965 43 T HA 0.733 5.082 4.350 -0.002 0.000 0.306 43 T C -0.741 173.827 174.700 -0.220 0.000 0.991 43 T CA -0.383 61.593 62.100 -0.206 0.000 1.001 43 T CB 0.984 69.747 68.868 -0.175 0.000 0.984 43 T HN 0.214 nan 8.240 nan 0.000 0.446 44 L N 2.055 123.156 121.223 -0.203 0.000 2.415 44 L HA 0.687 5.026 4.340 -0.002 0.000 0.256 44 L C -0.615 176.017 176.870 -0.398 0.000 1.010 44 L CA -0.931 53.696 54.840 -0.356 0.000 0.826 44 L CB 2.646 44.464 42.059 -0.403 0.000 1.405 44 L HN 0.344 nan 8.230 nan 0.000 0.410 45 K N 1.423 121.422 120.400 -0.668 0.000 2.541 45 K HA 0.610 4.929 4.320 -0.002 0.000 0.250 45 K C -1.940 174.214 176.600 -0.744 0.000 0.950 45 K CA -0.392 55.597 56.287 -0.496 0.000 0.805 45 K CB 1.145 33.494 32.500 -0.252 0.000 1.166 45 K HN 0.339 nan 8.250 nan 0.000 0.430 46 F N 4.899 124.706 119.950 -0.237 0.000 2.458 46 F HA 0.505 5.032 4.527 -0.002 0.000 0.336 46 F C 0.081 175.836 175.800 -0.076 0.000 1.114 46 F CA -0.819 57.036 58.000 -0.242 0.000 0.987 46 F CB 1.220 39.957 39.000 -0.438 0.000 1.130 46 F HN 0.215 nan 8.300 nan 0.000 0.458 47 I N 2.450 123.157 120.570 0.229 0.000 2.474 47 I HA 0.263 4.432 4.170 -0.002 0.000 0.294 47 I C -0.631 175.728 176.117 0.404 0.000 1.005 47 I CA -0.753 60.726 61.300 0.298 0.000 1.113 47 I CB 1.780 39.867 38.000 0.145 0.000 1.289 47 I HN 0.603 nan 8.210 nan 0.000 0.436 48 C N 5.335 124.914 119.300 0.466 0.000 2.416 48 C HA 0.177 4.636 4.460 -0.002 0.000 0.355 48 C C 1.845 176.971 174.990 0.227 0.000 1.211 48 C CA -0.114 59.108 59.018 0.341 0.000 1.699 48 C CB -1.072 26.800 27.740 0.221 0.000 2.310 48 C HN 0.985 nan 8.230 nan 0.000 0.539 49 T N 0.649 115.321 114.554 0.197 0.000 3.085 49 T HA -0.080 4.269 4.350 -0.002 0.000 0.263 49 T C 1.181 175.949 174.700 0.114 0.000 1.127 49 T CA 1.353 63.534 62.100 0.134 0.000 1.103 49 T CB -0.420 68.513 68.868 0.107 0.000 0.921 49 T HN 0.837 nan 8.240 nan 0.000 0.510 50 T N -1.112 113.522 114.554 0.135 0.000 3.273 50 T HA 0.588 4.937 4.350 -0.002 0.000 0.254 50 T C 1.203 175.961 174.700 0.097 0.000 1.002 50 T CA 0.071 62.239 62.100 0.113 0.000 0.913 50 T CB -0.652 68.302 68.868 0.143 0.000 1.056 50 T HN 0.870 nan 8.240 nan 0.000 0.576 51 G N 1.835 110.688 108.800 0.089 0.000 2.475 51 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.223 51 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.223 51 G C -1.000 173.934 174.900 0.058 0.000 1.201 51 G CA -0.704 44.436 45.100 0.066 0.000 0.962 51 G HN 0.622 nan 8.290 nan 0.000 0.586 52 K N -0.257 120.153 120.400 0.017 0.000 2.126 52 K HA 0.723 5.041 4.320 -0.002 0.000 0.257 52 K C 0.242 176.774 176.600 -0.114 0.000 1.007 52 K CA -0.776 55.493 56.287 -0.031 0.000 0.928 52 K CB 0.846 33.310 32.500 -0.060 0.000 1.013 52 K HN 0.616 nan 8.250 nan 0.000 0.473 53 L N 4.339 125.418 121.223 -0.239 0.000 2.360 53 L HA 0.199 4.537 4.340 -0.002 0.000 0.276 53 L C -1.604 175.047 176.870 -0.364 0.000 1.121 53 L CA -1.216 53.340 54.840 -0.473 0.000 0.845 53 L CB 0.819 42.337 42.059 -0.902 0.000 1.143 53 L HN 0.554 nan 8.230 nan 0.000 0.452 54 P HA -0.031 nan 4.420 nan 0.000 0.233 54 P C -0.160 176.803 177.300 -0.562 0.000 1.167 54 P CA 0.651 63.514 63.100 -0.393 0.000 0.770 54 P CB -0.014 31.465 31.700 -0.368 0.000 0.837 55 V N -6.210 113.315 119.914 -0.647 0.000 3.105 55 V HA 0.775 4.893 4.120 -0.002 0.000 0.311 55 V C -3.116 172.682 176.094 -0.494 0.000 1.282 55 V CA -3.041 58.831 62.300 -0.713 0.000 1.065 55 V CB 1.188 32.634 31.823 -0.630 0.000 1.136 55 V HN -0.374 nan 8.190 nan 0.000 0.469 56 P HA 0.375 nan 4.420 nan 0.000 0.296 56 P C -0.180 177.076 177.300 -0.073 0.000 1.306 56 P CA -0.221 62.788 63.100 -0.151 0.000 0.818 56 P CB 0.996 32.649 31.700 -0.078 0.000 0.969 57 W N 4.600 125.943 121.300 0.073 0.000 2.284 57 W HA -0.250 4.409 4.660 -0.002 0.000 0.337 57 W C -0.530 176.045 176.519 0.093 0.000 1.322 57 W CA 1.548 58.965 57.345 0.119 0.000 1.245 57 W CB -2.532 27.095 29.460 0.278 0.000 1.141 57 W HN 0.489 nan 8.180 nan 0.000 0.465 58 P HA -0.296 nan 4.420 nan 0.000 0.218 58 P C 1.530 179.080 177.300 0.417 0.000 1.150 58 P CA 3.296 66.643 63.100 0.412 0.000 0.841 58 P CB -0.828 31.154 31.700 0.471 0.000 0.784 59 T N -3.526 111.137 114.554 0.182 0.000 2.929 59 T HA -0.091 4.258 4.350 -0.002 0.000 0.271 59 T C 1.558 176.412 174.700 0.258 0.000 1.085 59 T CA 0.977 63.205 62.100 0.213 0.000 1.125 59 T CB -0.989 67.919 68.868 0.066 0.000 0.874 59 T HN 0.096 nan 8.240 nan 0.000 0.494 60 L N 0.568 121.794 121.223 0.005 0.000 2.585 60 L HA 0.219 4.558 4.340 -0.002 0.000 0.226 60 L C 2.526 179.068 176.870 -0.547 0.000 1.113 60 L CA -0.115 54.468 54.840 -0.428 0.000 0.876 60 L CB -0.068 41.468 42.059 -0.872 0.000 1.072 60 L HN 0.137 nan 8.230 nan 0.000 0.468 61 V N 0.034 119.876 119.914 -0.120 0.000 2.332 61 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 61 V C 2.738 178.800 176.094 -0.053 0.000 1.055 61 V CA 2.621 64.858 62.300 -0.105 0.000 1.038 61 V CB -1.292 30.339 31.823 -0.320 0.000 0.651 61 V HN 0.658 nan 8.190 nan 0.000 0.450 62 T N -3.773 110.815 114.554 0.057 0.000 2.951 62 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 62 T C 1.805 176.582 174.700 0.128 0.000 1.073 62 T CA 1.762 63.925 62.100 0.104 0.000 1.134 62 T CB -0.409 68.602 68.868 0.239 0.000 0.884 62 T HN 0.410 nan 8.240 nan 0.000 0.479 63 T N 0.694 115.277 114.554 0.047 0.000 2.809 63 T HA 0.249 4.597 4.350 -0.002 0.000 0.260 63 T C 0.568 175.364 174.700 0.161 0.000 1.039 63 T CA 0.204 62.330 62.100 0.043 0.000 1.141 63 T CB -0.506 68.285 68.868 -0.130 0.000 0.869 63 T HN 0.440 nan 8.240 nan 0.000 0.437 69 Q N -0.578 119.146 119.800 -0.127 0.000 2.368 69 Q HA -0.143 4.195 4.340 -0.002 0.000 0.210 69 Q C 2.134 177.916 176.000 -0.363 0.000 0.982 69 Q CA 1.886 57.384 55.803 -0.508 0.000 0.884 69 Q CB -0.179 27.785 28.738 -1.291 0.000 0.933 69 Q HN 0.822 nan 8.270 nan 0.000 0.460 70 C N -1.733 117.481 119.300 -0.143 0.000 2.437 70 C HA 0.045 4.504 4.460 -0.002 0.000 0.283 70 C C 1.737 176.390 174.990 -0.561 0.000 1.424 70 C CA -0.343 58.554 59.018 -0.202 0.000 1.782 70 C CB -1.253 26.460 27.740 -0.045 0.000 1.833 70 C HN 0.294 nan 8.230 nan 0.000 0.532 71 F N 2.014 121.871 119.950 -0.155 0.000 2.797 71 F HA 0.437 4.963 4.527 -0.002 0.000 0.302 71 F C 1.786 177.552 175.800 -0.056 0.000 1.130 71 F CA 0.315 58.262 58.000 -0.088 0.000 1.387 71 F CB -0.468 38.534 39.000 0.002 0.000 1.107 71 F HN 0.258 nan 8.300 nan 0.000 0.577 72 A N 0.967 123.815 122.820 0.047 0.000 2.386 72 A HA 0.361 4.679 4.320 -0.002 0.000 0.248 72 A C 0.531 178.176 177.584 0.102 0.000 1.082 72 A CA -0.477 51.587 52.037 0.046 0.000 0.789 72 A CB 0.213 19.227 19.000 0.023 0.000 1.025 72 A HN 0.382 nan 8.150 nan 0.000 0.490 73 R N 1.434 121.957 120.500 0.037 0.000 2.215 73 R HA 0.412 4.750 4.340 -0.002 0.000 0.336 73 R C -1.911 174.379 176.300 -0.017 0.000 0.996 73 R CA -0.220 55.908 56.100 0.046 0.000 0.847 73 R CB 0.194 30.506 30.300 0.021 0.000 1.127 73 R HN 0.633 nan 8.270 nan 0.000 0.465 74 Y N 6.044 126.308 120.300 -0.061 0.000 2.350 74 Y HA 0.315 4.863 4.550 -0.002 0.000 0.340 74 Y C -1.749 174.069 175.900 -0.137 0.000 1.006 74 Y CA -2.302 55.745 58.100 -0.089 0.000 1.166 74 Y CB 1.226 39.632 38.460 -0.091 0.000 1.168 74 Y HN 0.612 nan 8.280 nan 0.000 0.502 75 P HA -0.049 nan 4.420 nan 0.000 0.270 75 P C 0.484 177.661 177.300 -0.205 0.000 1.223 75 P CA 0.141 63.136 63.100 -0.176 0.000 0.785 75 P CB 0.910 32.468 31.700 -0.236 0.000 0.923 76 D N 1.112 121.492 120.400 -0.033 0.000 2.126 76 D HA -0.288 4.351 4.640 -0.002 0.000 0.190 76 D C 1.574 177.878 176.300 0.006 0.000 1.001 76 D CA 1.572 55.583 54.000 0.019 0.000 0.841 76 D CB -0.246 40.602 40.800 0.081 0.000 0.949 76 D HN 0.544 nan 8.370 nan 0.000 0.446 77 H N -0.510 118.580 119.070 0.033 0.000 2.518 77 H HA -0.060 4.495 4.556 -0.002 0.000 0.289 77 H C 1.467 176.833 175.328 0.062 0.000 1.051 77 H CA 0.811 56.880 56.048 0.035 0.000 1.280 77 H CB -0.596 29.188 29.762 0.037 0.000 1.380 77 H HN 0.384 nan 8.280 nan 0.000 0.566 78 M N 0.438 119.869 119.600 -0.281 0.000 2.333 78 M HA 0.105 4.584 4.480 -0.002 0.000 0.257 78 M C 1.431 177.747 176.300 0.026 0.000 1.078 78 M CA -0.191 55.090 55.300 -0.032 0.000 1.005 78 M CB 0.533 33.111 32.600 -0.036 0.000 1.444 78 M HN -0.066 nan 8.290 nan 0.000 0.496 79 K N 1.515 121.887 120.400 -0.047 0.000 2.127 79 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 79 K C 1.696 178.158 176.600 -0.230 0.000 1.047 79 K CA 1.608 57.823 56.287 -0.119 0.000 0.927 79 K CB -0.650 31.797 32.500 -0.088 0.000 0.716 79 K HN 0.568 nan 8.250 nan 0.000 0.450 80 R N 0.498 120.839 120.500 -0.265 0.000 2.377 80 R HA -0.087 4.252 4.340 -0.002 0.000 0.207 80 R C 0.934 176.893 176.300 -0.568 0.000 1.075 80 R CA 1.195 57.067 56.100 -0.379 0.000 1.035 80 R CB -0.313 29.765 30.300 -0.369 0.000 0.857 80 R HN 0.316 nan 8.270 nan 0.000 0.475 81 H N -0.385 118.583 119.070 -0.170 0.000 2.652 81 H HA 0.108 4.663 4.556 -0.002 0.000 0.274 81 H C -0.298 174.841 175.328 -0.316 0.000 1.021 81 H CA -0.370 55.562 56.048 -0.193 0.000 1.187 81 H CB 0.321 29.921 29.762 -0.271 0.000 1.505 81 H HN 0.186 nan 8.280 nan 0.000 0.530 82 D N 1.255 121.332 120.400 -0.539 0.000 2.398 82 D HA -0.082 4.557 4.640 -0.002 0.000 0.250 82 D C 1.087 177.160 176.300 -0.379 0.000 1.287 82 D CA -0.223 53.305 54.000 -0.786 0.000 0.992 82 D CB -0.369 39.828 40.800 -1.006 0.000 1.071 82 D HN 0.110 nan 8.370 nan 0.000 0.514 83 F N 3.845 123.512 119.950 -0.472 0.000 2.102 83 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 83 F C 1.482 177.026 175.800 -0.427 0.000 1.105 83 F CA 1.374 59.084 58.000 -0.485 0.000 1.239 83 F CB -0.329 38.278 39.000 -0.654 0.000 0.991 83 F HN 0.287 nan 8.300 nan 0.000 0.474 84 F N 0.967 120.862 119.950 -0.092 0.000 2.063 84 F HA -0.290 4.236 4.527 -0.002 0.000 0.298 84 F C 2.429 178.179 175.800 -0.083 0.000 1.109 84 F CA 2.023 59.952 58.000 -0.118 0.000 1.212 84 F CB -0.680 38.315 39.000 -0.010 0.000 0.973 84 F HN -0.101 nan 8.300 nan 0.000 0.480 85 K N -0.048 120.336 120.400 -0.027 0.000 2.305 85 K HA -0.055 4.263 4.320 -0.002 0.000 0.199 85 K C 2.221 178.828 176.600 0.011 0.000 1.047 85 K CA 0.986 57.277 56.287 0.007 0.000 0.976 85 K CB -0.141 32.278 32.500 -0.135 0.000 0.765 85 K HN 0.272 nan 8.250 nan 0.000 0.474 86 S N 1.085 116.685 115.700 -0.166 0.000 2.399 86 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 86 S C 2.208 176.700 174.600 -0.180 0.000 1.022 86 S CA 1.081 59.170 58.200 -0.186 0.000 0.983 86 S CB -0.184 62.884 63.200 -0.220 0.000 0.803 86 S HN 0.261 nan 8.310 nan 0.000 0.480 87 A N 1.642 124.304 122.820 -0.262 0.000 2.015 87 A HA 0.261 4.579 4.320 -0.002 0.000 0.219 87 A C 1.262 178.863 177.584 0.029 0.000 1.163 87 A CA 0.697 52.647 52.037 -0.146 0.000 0.646 87 A CB -0.494 18.407 19.000 -0.165 0.000 0.806 87 A HN 0.529 nan 8.150 nan 0.000 0.448 88 M N -0.634 119.032 119.600 0.109 0.000 2.241 88 M HA 0.199 4.677 4.480 -0.002 0.000 0.335 88 M C -1.781 174.542 176.300 0.038 0.000 1.122 88 M CA -2.497 52.896 55.300 0.155 0.000 1.164 88 M CB -0.136 32.666 32.600 0.338 0.000 1.459 88 M HN -0.096 nan 8.290 nan 0.000 0.461 89 P HA -0.057 nan 4.420 nan 0.000 0.225 89 P C 0.766 178.134 177.300 0.114 0.000 1.156 89 P CA 0.949 64.086 63.100 0.061 0.000 0.787 89 P CB 0.220 31.890 31.700 -0.049 0.000 0.802 90 E N 0.354 120.590 120.200 0.059 0.000 2.082 90 E HA -0.048 4.301 4.350 -0.002 0.000 0.215 90 E C 1.364 178.004 176.600 0.066 0.000 1.048 90 E CA 2.078 58.512 56.400 0.056 0.000 0.869 90 E CB -1.146 28.579 29.700 0.043 0.000 0.773 90 E HN 0.331 nan 8.360 nan 0.000 0.466 91 G N -1.603 107.238 108.800 0.069 0.000 2.541 91 G HA2 0.112 4.071 3.960 -0.002 0.000 0.686 91 G HA3 0.112 4.071 3.960 -0.002 0.000 0.686 91 G C -1.168 173.787 174.900 0.093 0.000 1.286 91 G CA -0.583 44.520 45.100 0.005 0.000 0.894 91 G HN 0.415 nan 8.290 nan 0.000 0.575 92 Y N -2.736 117.655 120.300 0.152 0.000 2.609 92 Y HA 0.818 5.367 4.550 -0.002 0.000 0.342 92 Y C -0.223 175.811 175.900 0.223 0.000 1.058 92 Y CA -1.714 56.516 58.100 0.217 0.000 1.055 92 Y CB 1.131 39.797 38.460 0.344 0.000 1.292 92 Y HN 0.766 nan 8.280 nan 0.000 0.476 93 V N 2.173 122.396 119.914 0.516 0.000 2.483 93 V HA 0.447 4.565 4.120 -0.002 0.000 0.295 93 V C -0.658 175.703 176.094 0.446 0.000 1.035 93 V CA -0.628 61.899 62.300 0.379 0.000 0.896 93 V CB 1.302 33.269 31.823 0.240 0.000 0.986 93 V HN 0.835 nan 8.190 nan 0.000 0.447 94 Q N 2.989 123.017 119.800 0.381 0.000 2.325 94 Q HA 0.549 4.888 4.340 -0.002 0.000 0.270 94 Q C -1.003 175.134 176.000 0.229 0.000 1.020 94 Q CA -0.417 55.584 55.803 0.330 0.000 0.785 94 Q CB 1.858 30.828 28.738 0.386 0.000 1.259 94 Q HN 0.821 nan 8.270 nan 0.000 0.452 95 E N 2.657 122.974 120.200 0.195 0.000 2.238 95 E HA 0.577 4.926 4.350 -0.002 0.000 0.267 95 E C -1.183 175.511 176.600 0.157 0.000 0.887 95 E CA -0.702 55.791 56.400 0.154 0.000 0.769 95 E CB 1.868 31.646 29.700 0.130 0.000 1.187 95 E HN 0.409 nan 8.360 nan 0.000 0.416 96 R N 0.840 121.420 120.500 0.132 0.000 2.739 96 R HA 0.532 4.870 4.340 -0.002 0.000 0.271 96 R C -1.386 174.950 176.300 0.061 0.000 1.010 96 R CA -0.748 55.428 56.100 0.127 0.000 0.897 96 R CB 2.528 32.920 30.300 0.154 0.000 1.236 96 R HN 0.435 nan 8.270 nan 0.000 0.466 97 T N 2.413 116.980 114.554 0.022 0.000 2.879 97 T HA 0.517 4.866 4.350 -0.002 0.000 0.290 97 T C -0.451 174.101 174.700 -0.247 0.000 0.993 97 T CA -0.496 61.508 62.100 -0.161 0.000 0.975 97 T CB 1.048 69.757 68.868 -0.264 0.000 0.981 97 T HN 0.315 nan 8.240 nan 0.000 0.439 98 I N 3.589 123.946 120.570 -0.355 0.000 2.420 98 I HA 0.366 4.535 4.170 -0.002 0.000 0.282 98 I C -0.932 174.867 176.117 -0.529 0.000 1.019 98 I CA -0.721 60.276 61.300 -0.505 0.000 1.130 98 I CB 0.902 38.548 38.000 -0.590 0.000 1.262 98 I HN 0.557 nan 8.210 nan 0.000 0.454 99 F N 5.842 125.630 119.950 -0.270 0.000 2.413 99 F HA 0.332 4.858 4.527 -0.002 0.000 0.359 99 F C 0.126 175.756 175.800 -0.283 0.000 1.122 99 F CA -0.276 57.620 58.000 -0.174 0.000 1.160 99 F CB 0.227 39.175 39.000 -0.086 0.000 1.146 99 F HN 0.239 nan 8.300 nan 0.000 0.514 100 F N 3.419 123.340 119.950 -0.047 0.000 2.424 100 F HA 0.200 4.726 4.527 -0.002 0.000 0.356 100 F C 0.778 176.575 175.800 -0.005 0.000 1.110 100 F CA -0.825 57.156 58.000 -0.032 0.000 1.161 100 F CB 0.656 39.643 39.000 -0.021 0.000 1.115 100 F HN 0.339 nan 8.300 nan 0.000 0.507 101 K N 3.857 124.329 120.400 0.121 0.000 2.511 101 K HA -0.136 4.182 4.320 -0.002 0.000 0.280 101 K C 0.704 177.347 176.600 0.071 0.000 1.008 101 K CA 0.517 56.848 56.287 0.073 0.000 1.050 101 K CB 0.182 32.706 32.500 0.039 0.000 0.889 101 K HN 0.831 nan 8.250 nan 0.000 0.484 102 D N 1.312 121.732 120.400 0.033 0.000 3.077 102 D HA -0.208 4.430 4.640 -0.002 0.000 0.217 102 D C -0.568 175.738 176.300 0.010 0.000 1.162 102 D CA 1.377 55.387 54.000 0.016 0.000 0.943 102 D CB -0.098 40.714 40.800 0.019 0.000 1.122 102 D HN 0.700 nan 8.370 nan 0.000 0.413 103 D N -2.165 118.241 120.400 0.011 0.000 2.867 103 D HA 0.512 5.151 4.640 -0.002 0.000 0.308 103 D C 0.597 176.738 176.300 -0.266 0.000 1.202 103 D CA 0.263 54.233 54.000 -0.051 0.000 1.035 103 D CB 0.984 41.823 40.800 0.065 0.000 1.427 103 D HN 0.031 nan 8.370 nan 0.000 0.570 104 G N -0.574 107.725 108.800 -0.836 0.000 2.653 104 G HA2 0.410 4.368 3.960 -0.002 0.000 0.265 104 G HA3 0.410 4.368 3.960 -0.002 0.000 0.265 104 G C -0.323 173.878 174.900 -1.165 0.000 1.237 104 G CA -0.235 43.944 45.100 -1.534 0.000 0.946 104 G HN 0.600 nan 8.290 nan 0.000 0.522 105 N N -2.366 115.886 118.700 -0.746 0.000 2.240 105 N HA 0.503 5.241 4.740 -0.002 0.000 0.302 105 N C -1.621 173.951 175.510 0.103 0.000 1.106 105 N CA -0.846 52.073 53.050 -0.219 0.000 0.778 105 N CB 1.591 39.825 38.487 -0.422 0.000 1.431 105 N HN 0.351 nan 8.380 nan 0.000 0.479 106 Y N 0.082 120.529 120.300 0.246 0.000 2.376 106 Y HA 0.545 5.094 4.550 -0.002 0.000 0.325 106 Y C 0.090 175.981 175.900 -0.015 0.000 1.199 106 Y CA -0.920 57.301 58.100 0.203 0.000 1.206 106 Y CB 1.486 40.113 38.460 0.278 0.000 1.229 106 Y HN 0.555 nan 8.280 nan 0.000 0.480 107 K N 0.476 120.985 120.400 0.182 0.000 2.397 107 K HA 0.590 4.909 4.320 -0.002 0.000 0.253 107 K C -1.051 175.590 176.600 0.068 0.000 0.932 107 K CA -0.441 55.884 56.287 0.064 0.000 0.795 107 K CB 1.795 34.314 32.500 0.032 0.000 1.159 107 K HN 0.666 nan 8.250 nan 0.000 0.424 108 T N 2.508 117.102 114.554 0.067 0.000 2.916 108 T HA 0.485 4.834 4.350 -0.002 0.000 0.298 108 T C -1.603 173.150 174.700 0.087 0.000 1.031 108 T CA -0.697 61.444 62.100 0.068 0.000 0.993 108 T CB 0.815 69.730 68.868 0.077 0.000 1.045 108 T HN 0.503 nan 8.240 nan 0.000 0.454 109 R N 2.232 122.780 120.500 0.081 0.000 2.561 109 R HA 0.796 5.134 4.340 -0.002 0.000 0.297 109 R C -1.427 174.937 176.300 0.105 0.000 0.969 109 R CA -0.591 55.567 56.100 0.096 0.000 0.879 109 R CB 1.719 32.066 30.300 0.078 0.000 1.178 109 R HN 0.740 nan 8.270 nan 0.000 0.445 110 A N 3.041 125.943 122.820 0.137 0.000 2.539 110 A HA 0.470 4.789 4.320 -0.002 0.000 0.296 110 A C -1.331 176.336 177.584 0.138 0.000 1.073 110 A CA -0.677 51.444 52.037 0.139 0.000 0.700 110 A CB 1.920 21.023 19.000 0.171 0.000 1.296 110 A HN 0.723 nan 8.150 nan 0.000 0.405 111 E N 0.701 120.957 120.200 0.092 0.000 2.182 111 E HA 0.429 4.778 4.350 -0.002 0.000 0.258 111 E C -1.395 175.196 176.600 -0.016 0.000 0.879 111 E CA -0.461 55.972 56.400 0.054 0.000 0.754 111 E CB 2.005 31.735 29.700 0.050 0.000 1.162 111 E HN 0.568 nan 8.360 nan 0.000 0.419 112 V N 4.387 124.217 119.914 -0.141 0.000 2.370 112 V HA 0.710 4.829 4.120 -0.002 0.000 0.283 112 V C -1.001 174.889 176.094 -0.340 0.000 1.023 112 V CA 0.003 62.129 62.300 -0.290 0.000 0.857 112 V CB 0.652 32.323 31.823 -0.254 0.000 0.985 112 V HN 0.741 nan 8.190 nan 0.000 0.443 113 K N 4.646 124.928 120.400 -0.197 0.000 2.735 113 K HA 0.489 4.808 4.320 -0.002 0.000 0.295 113 K C -1.578 174.924 176.600 -0.164 0.000 1.052 113 K CA -0.783 55.432 56.287 -0.121 0.000 0.853 113 K CB 0.486 32.968 32.500 -0.029 0.000 1.535 113 K HN 0.341 nan 8.250 nan 0.000 0.383 114 F N 1.426 121.361 119.950 -0.025 0.000 2.399 114 F HA 0.333 4.859 4.527 -0.002 0.000 0.342 114 F C 0.179 175.966 175.800 -0.021 0.000 1.106 114 F CA 0.321 58.304 58.000 -0.028 0.000 1.196 114 F CB 1.174 40.135 39.000 -0.065 0.000 1.163 114 F HN 0.331 nan 8.300 nan 0.000 0.547 115 E N 3.099 123.414 120.200 0.193 0.000 2.914 115 E HA 0.347 4.696 4.350 -0.002 0.000 0.246 115 E C 0.543 177.224 176.600 0.135 0.000 1.146 115 E CA 0.010 56.479 56.400 0.114 0.000 0.803 115 E CB 1.040 30.768 29.700 0.047 0.000 1.409 115 E HN 0.845 nan 8.360 nan 0.000 0.392 116 G N 3.685 112.565 108.800 0.133 0.000 2.536 116 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.277 116 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.277 116 G C 0.410 175.409 174.900 0.165 0.000 1.155 116 G CA 0.347 45.502 45.100 0.091 0.000 0.960 116 G HN 0.432 nan 8.290 nan 0.000 0.544 117 D N 1.245 121.741 120.400 0.160 0.000 2.360 117 D HA 0.278 4.917 4.640 -0.002 0.000 0.210 117 D C 1.125 177.632 176.300 0.346 0.000 1.047 117 D CA 1.092 55.222 54.000 0.217 0.000 0.854 117 D CB 0.218 41.074 40.800 0.093 0.000 0.936 117 D HN 0.379 nan 8.370 nan 0.000 0.514 118 T N 1.547 116.228 114.554 0.213 0.000 2.845 118 T HA 0.224 4.573 4.350 -0.002 0.000 0.288 118 T C -0.086 174.491 174.700 -0.204 0.000 0.980 118 T CA -0.551 61.575 62.100 0.044 0.000 1.071 118 T CB 1.529 70.402 68.868 0.008 0.000 0.941 118 T HN -0.095 nan 8.240 nan 0.000 0.487 119 L N 5.581 126.601 121.223 -0.337 0.000 2.255 119 L HA 0.514 4.853 4.340 -0.002 0.000 0.289 119 L C -0.859 175.889 176.870 -0.203 0.000 1.046 119 L CA -0.334 54.185 54.840 -0.536 0.000 0.816 119 L CB 0.496 42.336 42.059 -0.364 0.000 1.197 119 L HN 0.381 nan 8.230 nan 0.000 0.427 120 V N 5.554 125.354 119.914 -0.191 0.000 2.483 120 V HA 0.438 4.557 4.120 -0.002 0.000 0.295 120 V C 0.005 176.067 176.094 -0.052 0.000 1.035 120 V CA -0.790 61.460 62.300 -0.082 0.000 0.896 120 V CB 1.841 33.630 31.823 -0.056 0.000 0.986 120 V HN 0.758 nan 8.190 nan 0.000 0.447 121 N N 4.028 122.731 118.700 0.005 0.000 2.573 121 N HA 0.366 5.105 4.740 -0.002 0.000 0.262 121 N C -0.721 174.836 175.510 0.078 0.000 1.029 121 N CA -0.457 52.625 53.050 0.054 0.000 0.882 121 N CB 1.112 39.667 38.487 0.114 0.000 1.204 121 N HN 0.581 nan 8.380 nan 0.000 0.519 122 R N 3.066 123.605 120.500 0.066 0.000 2.294 122 R HA 0.560 4.899 4.340 -0.002 0.000 0.319 122 R C -0.519 175.835 176.300 0.090 0.000 0.984 122 R CA -0.608 55.534 56.100 0.071 0.000 0.861 122 R CB 1.206 31.534 30.300 0.046 0.000 1.104 122 R HN 0.468 nan 8.270 nan 0.000 0.451 123 I N 1.302 121.933 120.570 0.101 0.000 2.582 123 I HA 0.259 4.427 4.170 -0.002 0.000 0.292 123 I C -0.369 175.775 176.117 0.046 0.000 1.066 123 I CA -0.552 60.805 61.300 0.095 0.000 1.053 123 I CB 2.446 40.530 38.000 0.141 0.000 1.241 123 I HN 0.374 nan 8.210 nan 0.000 0.421 124 E N 5.385 125.600 120.200 0.025 0.000 2.133 124 E HA 0.500 4.849 4.350 -0.002 0.000 0.274 124 E C -1.359 175.222 176.600 -0.032 0.000 0.930 124 E CA -0.630 55.760 56.400 -0.016 0.000 0.770 124 E CB 1.877 31.575 29.700 -0.003 0.000 1.104 124 E HN 0.316 nan 8.360 nan 0.000 0.403 125 L N 4.176 125.341 121.223 -0.096 0.000 2.349 125 L HA 0.452 4.791 4.340 -0.002 0.000 0.278 125 L C -1.109 175.699 176.870 -0.104 0.000 0.996 125 L CA -0.584 54.187 54.840 -0.115 0.000 0.825 125 L CB 1.377 43.327 42.059 -0.183 0.000 1.243 125 L HN 0.479 nan 8.230 nan 0.000 0.412 126 K N 3.451 123.839 120.400 -0.020 0.000 2.502 126 K HA 0.685 5.004 4.320 -0.002 0.000 0.254 126 K C -0.593 176.111 176.600 0.174 0.000 0.947 126 K CA -0.424 55.887 56.287 0.040 0.000 0.834 126 K CB 1.774 34.291 32.500 0.028 0.000 1.112 126 K HN 0.673 nan 8.250 nan 0.000 0.427 127 G N 4.181 113.151 108.800 0.283 0.000 2.420 127 G HA2 0.714 4.673 3.960 -0.002 0.000 0.331 127 G HA3 0.714 4.673 3.960 -0.002 0.000 0.331 127 G C -0.826 174.342 174.900 0.446 0.000 1.168 127 G CA -0.941 44.520 45.100 0.602 0.000 0.936 127 G HN 0.771 nan 8.290 nan 0.000 0.479 128 I N -1.989 118.772 120.570 0.319 0.000 2.913 128 I HA 0.719 4.888 4.170 -0.002 0.000 0.302 128 I C -0.652 175.378 176.117 -0.146 0.000 1.246 128 I CA -0.936 60.435 61.300 0.120 0.000 1.010 128 I CB 2.692 40.730 38.000 0.063 0.000 1.259 128 I HN 0.495 nan 8.210 nan 0.000 0.434 129 D N 1.896 122.254 120.400 -0.070 0.000 2.907 129 D HA -0.188 4.451 4.640 -0.002 0.000 0.226 129 D C -0.784 175.382 176.300 -0.224 0.000 1.141 129 D CA 1.148 55.068 54.000 -0.133 0.000 0.779 129 D CB -1.081 39.632 40.800 -0.144 0.000 1.095 129 D HN 0.498 nan 8.370 nan 0.000 0.430 130 F N 0.568 120.500 119.950 -0.030 0.000 2.382 130 F HA 0.304 4.830 4.527 -0.002 0.000 0.331 130 F C 1.492 177.258 175.800 -0.057 0.000 1.121 130 F CA -0.073 57.879 58.000 -0.079 0.000 1.183 130 F CB 0.786 39.709 39.000 -0.128 0.000 1.207 130 F HN -0.360 nan 8.300 nan 0.000 0.555 131 K N 2.251 122.734 120.400 0.140 0.000 2.213 131 K HA 0.172 4.490 4.320 -0.002 0.000 0.270 131 K C 0.420 177.036 176.600 0.027 0.000 1.002 131 K CA -0.430 55.891 56.287 0.057 0.000 0.868 131 K CB 1.506 34.022 32.500 0.026 0.000 1.093 131 K HN 0.580 nan 8.250 nan 0.000 0.454 132 E N 1.529 121.741 120.200 0.021 0.000 2.118 132 E HA -0.234 4.114 4.350 -0.002 0.000 0.195 132 E C 0.621 177.210 176.600 -0.020 0.000 0.992 132 E CA 1.478 57.875 56.400 -0.004 0.000 0.804 132 E CB -0.067 29.648 29.700 0.024 0.000 0.741 132 E HN 0.601 nan 8.360 nan 0.000 0.458 133 D N 0.887 121.283 120.400 -0.007 0.000 2.325 133 D HA 0.068 4.706 4.640 -0.002 0.000 0.225 133 D C 0.840 177.131 176.300 -0.015 0.000 1.096 133 D CA 0.119 54.114 54.000 -0.009 0.000 0.844 133 D CB -0.168 40.631 40.800 -0.001 0.000 0.925 133 D HN 0.148 nan 8.370 nan 0.000 0.513 134 G N 0.565 109.350 108.800 -0.024 0.000 2.611 134 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.273 134 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.273 134 G C 0.865 175.731 174.900 -0.056 0.000 1.305 134 G CA -0.458 44.626 45.100 -0.026 0.000 1.010 134 G HN -0.035 nan 8.290 nan 0.000 0.509 135 N N -0.937 117.729 118.700 -0.057 0.000 2.376 135 N HA -0.007 4.732 4.740 -0.002 0.000 0.177 135 N C 2.123 177.538 175.510 -0.158 0.000 1.024 135 N CA 0.407 53.417 53.050 -0.066 0.000 0.893 135 N CB 0.050 38.520 38.487 -0.029 0.000 0.980 135 N HN 0.428 nan 8.380 nan 0.000 0.439 136 I N 0.630 121.057 120.570 -0.238 0.000 2.315 136 I HA -0.083 4.086 4.170 -0.002 0.000 0.233 136 I C 1.982 177.765 176.117 -0.557 0.000 1.067 136 I CA 0.519 61.545 61.300 -0.457 0.000 1.376 136 I CB -0.289 37.332 38.000 -0.632 0.000 1.143 136 I HN -0.062 nan 8.210 nan 0.000 0.421 137 L N 0.499 121.461 121.223 -0.434 0.000 2.353 137 L HA -0.115 4.224 4.340 -0.002 0.000 0.220 137 L C 2.194 178.863 176.870 -0.336 0.000 1.133 137 L CA 1.163 55.748 54.840 -0.423 0.000 0.798 137 L CB -0.918 40.997 42.059 -0.239 0.000 0.922 137 L HN 0.442 nan 8.230 nan 0.000 0.445 138 G N -3.103 105.556 108.800 -0.235 0.000 2.744 138 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.211 138 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.211 138 G C 0.395 175.297 174.900 0.003 0.000 1.146 138 G CA -0.189 44.857 45.100 -0.091 0.000 0.787 138 G HN 0.533 nan 8.290 nan 0.000 0.534 139 H N -0.483 118.503 119.070 -0.141 0.000 2.889 139 H HA -0.104 4.451 4.556 -0.002 0.000 0.324 139 H C 0.443 175.730 175.328 -0.068 0.000 1.274 139 H CA 1.310 57.285 56.048 -0.123 0.000 1.176 139 H CB -1.403 28.282 29.762 -0.129 0.000 1.479 139 H HN 0.515 nan 8.280 nan 0.000 0.438 140 K N 0.380 120.792 120.400 0.021 0.000 2.399 140 K HA 0.349 4.668 4.320 -0.002 0.000 0.204 140 K C 0.896 177.523 176.600 0.045 0.000 1.023 140 K CA -0.049 56.258 56.287 0.033 0.000 1.127 140 K CB 1.310 33.821 32.500 0.019 0.000 0.856 140 K HN 0.145 nan 8.250 nan 0.000 0.514 141 L N 1.848 123.100 121.223 0.048 0.000 2.375 141 L HA 0.233 4.572 4.340 -0.002 0.000 0.271 141 L C 0.388 177.330 176.870 0.121 0.000 1.107 141 L CA -0.447 54.440 54.840 0.078 0.000 0.806 141 L CB 0.967 43.058 42.059 0.053 0.000 1.146 141 L HN 0.226 nan 8.230 nan 0.000 0.447 142 E N 0.631 120.909 120.200 0.131 0.000 2.373 142 E HA -0.004 4.345 4.350 -0.002 0.000 0.263 142 E C -0.899 175.838 176.600 0.228 0.000 1.073 142 E CA -0.356 56.138 56.400 0.157 0.000 0.894 142 E CB 0.731 30.502 29.700 0.119 0.000 1.008 142 E HN 0.321 nan 8.360 nan 0.000 0.420 143 Y N 4.325 124.692 120.300 0.111 0.000 2.734 143 Y HA 0.025 4.573 4.550 -0.002 0.000 0.353 143 Y C -0.673 175.312 175.900 0.141 0.000 1.244 143 Y CA -0.216 57.965 58.100 0.134 0.000 1.950 143 Y CB -1.099 37.423 38.460 0.102 0.000 2.028 143 Y HN 0.473 nan 8.280 nan 0.000 0.421 144 N N -0.015 118.686 118.700 0.002 0.000 3.344 144 N HA 0.441 5.180 4.740 -0.002 0.000 0.296 144 N C -2.226 173.365 175.510 0.134 0.000 1.571 144 N CA -0.950 52.097 53.050 -0.004 0.000 0.844 144 N CB 1.409 39.921 38.487 0.042 0.000 1.718 144 N HN 0.043 nan 8.380 nan 0.000 0.589 145 Y N -1.466 118.814 120.300 -0.033 0.000 2.604 145 Y HA 0.458 5.007 4.550 -0.002 0.000 0.331 145 Y C -1.607 174.290 175.900 -0.005 0.000 1.158 145 Y CA -0.738 57.356 58.100 -0.010 0.000 1.056 145 Y CB 1.787 40.237 38.460 -0.016 0.000 1.330 145 Y HN 0.646 nan 8.280 nan 0.000 0.457 146 N N 0.892 119.540 118.700 -0.088 0.000 2.362 146 N HA 0.414 5.153 4.740 -0.002 0.000 0.299 146 N C -0.883 174.675 175.510 0.081 0.000 1.170 146 N CA -0.666 52.383 53.050 -0.002 0.000 0.825 146 N CB 1.937 40.388 38.487 -0.061 0.000 1.299 146 N HN 0.585 nan 8.380 nan 0.000 0.502 147 S N 0.306 116.056 115.700 0.084 0.000 2.589 147 S HA 0.239 4.707 4.470 -0.002 0.000 0.265 147 S C -0.065 174.579 174.600 0.074 0.000 1.342 147 S CA 0.251 58.515 58.200 0.108 0.000 1.005 147 S CB 0.874 64.122 63.200 0.080 0.000 0.909 147 S HN 0.629 nan 8.310 nan 0.000 0.555 148 Q N 0.624 120.478 119.800 0.091 0.000 2.617 148 Q HA 0.323 4.661 4.340 -0.002 0.000 0.270 148 Q C -2.284 173.745 176.000 0.048 0.000 0.967 148 Q CA -0.294 55.542 55.803 0.055 0.000 0.887 148 Q CB 0.824 29.583 28.738 0.035 0.000 1.516 148 Q HN 0.931 nan 8.270 nan 0.000 0.395 149 N N 1.303 119.985 118.700 -0.031 0.000 2.372 149 N HA 0.701 5.440 4.740 -0.002 0.000 0.291 149 N C -1.173 174.110 175.510 -0.378 0.000 1.024 149 N CA -0.763 52.178 53.050 -0.181 0.000 0.873 149 N CB 2.154 40.431 38.487 -0.351 0.000 1.206 149 N HN 0.240 nan 8.380 nan 0.000 0.486 150 V N 2.269 121.967 119.914 -0.360 0.000 2.513 150 V HA 0.270 4.388 4.120 -0.002 0.000 0.299 150 V C -0.899 174.874 176.094 -0.535 0.000 1.035 150 V CA -0.837 61.170 62.300 -0.488 0.000 0.889 150 V CB 0.628 32.107 31.823 -0.574 0.000 0.988 150 V HN 0.564 nan 8.190 nan 0.000 0.440 151 Y N 4.409 124.651 120.300 -0.097 0.000 2.556 151 Y HA 0.455 5.004 4.550 -0.002 0.000 0.352 151 Y C 0.330 176.092 175.900 -0.229 0.000 1.006 151 Y CA -0.942 56.987 58.100 -0.285 0.000 1.277 151 Y CB -0.135 38.187 38.460 -0.230 0.000 1.136 151 Y HN 0.320 nan 8.280 nan 0.000 0.523 152 I N 6.103 126.508 120.570 -0.274 0.000 2.315 152 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 152 I C -0.011 175.986 176.117 -0.200 0.000 1.006 152 I CA -0.677 60.469 61.300 -0.255 0.000 1.265 152 I CB 0.600 38.287 38.000 -0.522 0.000 1.387 152 I HN 0.652 nan 8.210 nan 0.000 0.475 153 M N 4.118 123.656 119.600 -0.103 0.000 2.572 153 M HA 0.812 5.291 4.480 -0.002 0.000 0.299 153 M C -0.601 175.656 176.300 -0.071 0.000 1.205 153 M CA -0.901 54.358 55.300 -0.068 0.000 0.876 153 M CB 2.303 34.875 32.600 -0.047 0.000 1.728 153 M HN 0.453 nan 8.290 nan 0.000 0.458 154 A N 1.212 124.002 122.820 -0.051 0.000 2.401 154 A HA 0.404 4.723 4.320 -0.002 0.000 0.259 154 A C -0.801 176.744 177.584 -0.064 0.000 1.103 154 A CA -0.073 51.923 52.037 -0.068 0.000 0.789 154 A CB 0.048 19.037 19.000 -0.019 0.000 1.035 154 A HN 0.813 nan 8.150 nan 0.000 0.491 155 D N 1.904 122.247 120.400 -0.095 0.000 2.462 155 D HA 0.243 4.882 4.640 -0.002 0.000 0.249 155 D C 0.739 177.009 176.300 -0.050 0.000 1.117 155 D CA -0.321 53.640 54.000 -0.064 0.000 0.900 155 D CB 0.841 41.599 40.800 -0.071 0.000 1.039 155 D HN 0.540 nan 8.370 nan 0.000 0.516 156 K N 1.944 122.331 120.400 -0.021 0.000 1.984 156 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 156 K C 1.701 178.305 176.600 0.006 0.000 1.046 156 K CA 1.178 57.464 56.287 -0.003 0.000 0.934 156 K CB 0.176 32.679 32.500 0.005 0.000 0.717 156 K HN 0.341 nan 8.250 nan 0.000 0.438 157 Q N 0.330 120.134 119.800 0.006 0.000 2.124 157 Q HA -0.260 4.079 4.340 -0.002 0.000 0.215 157 Q C 1.500 177.510 176.000 0.017 0.000 1.015 157 Q CA 2.439 58.250 55.803 0.013 0.000 0.890 157 Q CB -0.082 28.663 28.738 0.012 0.000 0.966 157 Q HN 0.104 nan 8.270 nan 0.000 0.412 158 K N 0.433 120.840 120.400 0.012 0.000 2.525 158 K HA 0.005 4.324 4.320 -0.002 0.000 0.192 158 K C 0.262 176.877 176.600 0.025 0.000 1.029 158 K CA 0.340 56.638 56.287 0.018 0.000 1.029 158 K CB -0.036 32.472 32.500 0.013 0.000 0.814 158 K HN 0.202 nan 8.250 nan 0.000 0.503 159 N N -0.332 118.382 118.700 0.024 0.000 2.693 159 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 159 N C -0.012 175.528 175.510 0.050 0.000 1.119 159 N CA 1.173 54.257 53.050 0.056 0.000 0.717 159 N CB -1.010 37.530 38.487 0.089 0.000 1.071 159 N HN 0.458 nan 8.380 nan 0.000 0.555 160 G N -1.226 107.516 108.800 -0.096 0.000 3.137 160 G HA2 0.682 4.641 3.960 -0.002 0.000 0.196 160 G HA3 0.682 4.641 3.960 -0.002 0.000 0.196 160 G C -0.665 173.901 174.900 -0.556 0.000 1.135 160 G CA -0.157 44.719 45.100 -0.374 0.000 0.803 160 G HN 0.550 nan 8.290 nan 0.000 0.619 161 I N -2.580 117.623 120.570 -0.611 0.000 2.689 161 I HA 0.894 5.063 4.170 -0.002 0.000 0.299 161 I C -1.220 174.790 176.117 -0.177 0.000 1.059 161 I CA -1.285 59.756 61.300 -0.432 0.000 1.055 161 I CB 2.679 40.337 38.000 -0.571 0.000 1.243 161 I HN 0.294 nan 8.210 nan 0.000 0.425 162 K N 4.227 124.573 120.400 -0.091 0.000 2.463 162 K HA 0.792 5.111 4.320 -0.002 0.000 0.255 162 K C -1.939 174.683 176.600 0.037 0.000 0.942 162 K CA -0.722 55.565 56.287 -0.000 0.000 0.814 162 K CB 1.687 34.193 32.500 0.009 0.000 1.122 162 K HN 0.649 nan 8.250 nan 0.000 0.425 163 V N 4.328 124.303 119.914 0.102 0.000 2.789 163 V HA 0.544 4.663 4.120 -0.002 0.000 0.311 163 V C -0.815 175.401 176.094 0.204 0.000 1.073 163 V CA -1.048 61.339 62.300 0.144 0.000 0.921 163 V CB 2.162 34.082 31.823 0.162 0.000 1.009 163 V HN 0.855 nan 8.190 nan 0.000 0.426 164 N N 3.901 122.713 118.700 0.187 0.000 2.352 164 N HA 0.668 5.406 4.740 -0.002 0.000 0.291 164 N C -1.575 174.076 175.510 0.235 0.000 1.040 164 N CA -0.232 52.843 53.050 0.043 0.000 0.864 164 N CB 2.262 40.700 38.487 -0.081 0.000 1.440 164 N HN 0.652 nan 8.380 nan 0.000 0.483 165 F N 0.091 119.951 119.950 -0.150 0.000 2.668 165 F HA 0.604 5.130 4.527 -0.002 0.000 0.309 165 F C -1.426 174.317 175.800 -0.094 0.000 1.117 165 F CA -1.101 56.863 58.000 -0.061 0.000 0.951 165 F CB 1.069 40.074 39.000 0.008 0.000 1.323 165 F HN 0.082 nan 8.300 nan 0.000 0.451 166 K N 1.968 122.361 120.400 -0.012 0.000 2.156 166 K HA 0.725 5.043 4.320 -0.002 0.000 0.250 166 K C -1.372 175.177 176.600 -0.085 0.000 0.955 166 K CA -0.654 55.580 56.287 -0.090 0.000 0.855 166 K CB 1.735 34.205 32.500 -0.049 0.000 1.101 166 K HN 0.532 nan 8.250 nan 0.000 0.434 167 I N 1.777 122.272 120.570 -0.126 0.000 2.619 167 I HA 0.342 4.511 4.170 -0.002 0.000 0.292 167 I C -0.922 175.020 176.117 -0.291 0.000 1.100 167 I CA -0.696 60.471 61.300 -0.221 0.000 1.043 167 I CB 2.010 39.888 38.000 -0.203 0.000 1.239 167 I HN 0.542 nan 8.210 nan 0.000 0.420 168 R N 5.273 125.553 120.500 -0.366 0.000 2.337 168 R HA 0.462 4.801 4.340 -0.002 0.000 0.319 168 R C -0.704 175.366 176.300 -0.383 0.000 0.954 168 R CA -0.706 55.225 56.100 -0.281 0.000 0.840 168 R CB 1.476 31.690 30.300 -0.143 0.000 1.164 168 R HN 0.510 nan 8.270 nan 0.000 0.472 169 H N 1.510 120.539 119.070 -0.068 0.000 2.472 169 H HA 0.250 4.805 4.556 -0.002 0.000 0.335 169 H C -0.134 175.180 175.328 -0.023 0.000 1.136 169 H CA -0.583 55.430 56.048 -0.058 0.000 1.264 169 H CB 1.331 31.112 29.762 0.032 0.000 1.486 169 H HN 0.404 nan 8.280 nan 0.000 0.517 170 N N 2.116 120.876 118.700 0.099 0.000 2.479 170 N HA 0.188 4.927 4.740 -0.002 0.000 0.285 170 N C -0.049 175.513 175.510 0.087 0.000 1.075 170 N CA -0.388 52.703 53.050 0.069 0.000 0.967 170 N CB 1.670 40.187 38.487 0.049 0.000 1.137 170 N HN 0.349 nan 8.380 nan 0.000 0.472 171 I N 1.322 121.932 120.570 0.066 0.000 2.396 171 I HA 0.001 4.169 4.170 -0.002 0.000 0.292 171 I C 1.877 178.024 176.117 0.050 0.000 0.999 171 I CA -0.353 60.982 61.300 0.058 0.000 1.310 171 I CB 1.034 39.062 38.000 0.046 0.000 1.404 171 I HN 0.564 nan 8.210 nan 0.000 0.496 172 E N 3.181 123.411 120.200 0.051 0.000 2.219 172 E HA -0.293 4.055 4.350 -0.002 0.000 0.198 172 E C 0.742 177.364 176.600 0.036 0.000 0.998 172 E CA 1.499 57.927 56.400 0.046 0.000 0.818 172 E CB -0.384 29.343 29.700 0.045 0.000 0.741 172 E HN 0.782 nan 8.360 nan 0.000 0.477 173 D N 0.214 120.632 120.400 0.030 0.000 2.352 173 D HA 0.015 4.654 4.640 -0.002 0.000 0.232 173 D C 1.309 177.623 176.300 0.023 0.000 1.055 173 D CA 0.704 54.719 54.000 0.024 0.000 0.891 173 D CB 0.154 40.966 40.800 0.020 0.000 0.897 173 D HN 0.379 nan 8.370 nan 0.000 0.529 174 G N -0.962 107.854 108.800 0.027 0.000 2.176 174 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.253 174 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.253 174 G C 0.350 175.264 174.900 0.022 0.000 0.979 174 G CA 0.380 45.495 45.100 0.024 0.000 0.641 174 G HN 0.639 nan 8.290 nan 0.000 0.530 175 S N -1.657 114.058 115.700 0.026 0.000 2.694 175 S HA 0.767 5.236 4.470 -0.002 0.000 0.278 175 S C 0.193 174.811 174.600 0.030 0.000 1.152 175 S CA 0.110 58.324 58.200 0.024 0.000 1.010 175 S CB 1.739 64.953 63.200 0.024 0.000 1.104 175 S HN 0.885 nan 8.310 nan 0.000 0.547 176 V N 1.999 121.930 119.914 0.029 0.000 2.495 176 V HA 0.517 4.636 4.120 -0.002 0.000 0.298 176 V C -0.889 175.238 176.094 0.055 0.000 1.031 176 V CA -0.489 61.831 62.300 0.033 0.000 0.871 176 V CB 1.677 33.505 31.823 0.009 0.000 0.988 176 V HN 0.875 nan 8.190 nan 0.000 0.432 177 Q N 5.441 125.298 119.800 0.095 0.000 2.381 177 Q HA 0.435 4.774 4.340 -0.002 0.000 0.263 177 Q C -1.248 174.858 176.000 0.176 0.000 1.030 177 Q CA -0.197 55.693 55.803 0.145 0.000 0.772 177 Q CB 1.273 30.116 28.738 0.174 0.000 1.232 177 Q HN 0.687 nan 8.270 nan 0.000 0.476 178 L N 2.819 124.100 121.223 0.097 0.000 2.416 178 L HA 0.547 4.886 4.340 -0.002 0.000 0.272 178 L C -0.491 176.392 176.870 0.023 0.000 1.161 178 L CA -0.017 54.844 54.840 0.036 0.000 0.845 178 L CB 0.779 42.840 42.059 0.003 0.000 1.119 178 L HN 0.902 nan 8.230 nan 0.000 0.464 179 A N 3.820 126.580 122.820 -0.100 0.000 2.545 179 A HA 0.330 4.649 4.320 -0.002 0.000 0.300 179 A C -0.723 176.670 177.584 -0.318 0.000 1.252 179 A CA -0.677 51.113 52.037 -0.411 0.000 0.753 179 A CB 0.402 19.178 19.000 -0.374 0.000 1.144 179 A HN 0.698 nan 8.150 nan 0.000 0.457 180 D N 1.791 122.044 120.400 -0.245 0.000 2.339 180 D HA 0.430 5.068 4.640 -0.002 0.000 0.256 180 D C -0.067 176.080 176.300 -0.254 0.000 1.214 180 D CA 0.810 54.729 54.000 -0.134 0.000 0.877 180 D CB 0.350 41.205 40.800 0.092 0.000 1.111 180 D HN 0.614 nan 8.370 nan 0.000 0.478 181 H N 1.823 120.531 119.070 -0.603 0.000 2.483 181 H HA 0.502 5.057 4.556 -0.002 0.000 0.338 181 H C -0.808 174.139 175.328 -0.634 0.000 1.152 181 H CA -0.195 55.474 56.048 -0.632 0.000 1.264 181 H CB 0.598 29.600 29.762 -1.267 0.000 1.510 181 H HN 0.394 nan 8.280 nan 0.000 0.530 182 Y N 0.289 120.611 120.300 0.036 0.000 2.401 182 Y HA 0.291 4.840 4.550 -0.002 0.000 0.330 182 Y C -0.598 175.384 175.900 0.136 0.000 1.071 182 Y CA -0.741 57.425 58.100 0.110 0.000 1.049 182 Y CB 2.045 40.587 38.460 0.138 0.000 1.239 182 Y HN 0.635 nan 8.280 nan 0.000 0.437 183 Q N 2.648 122.618 119.800 0.282 0.000 2.386 183 Q HA 0.595 4.933 4.340 -0.002 0.000 0.274 183 Q C -2.159 173.947 176.000 0.177 0.000 1.011 183 Q CA -1.010 54.935 55.803 0.236 0.000 0.867 183 Q CB 2.707 31.617 28.738 0.286 0.000 1.409 183 Q HN 0.633 nan 8.270 nan 0.000 0.395 184 Q N 1.709 121.601 119.800 0.153 0.000 2.365 184 Q HA 0.578 4.916 4.340 -0.002 0.000 0.269 184 Q C -1.825 174.246 176.000 0.119 0.000 1.061 184 Q CA -0.378 55.487 55.803 0.103 0.000 0.816 184 Q CB 2.230 31.020 28.738 0.086 0.000 1.325 184 Q HN 0.721 nan 8.270 nan 0.000 0.446 185 N N 0.469 119.198 118.700 0.048 0.000 2.296 185 N HA 0.713 5.451 4.740 -0.002 0.000 0.294 185 N C -1.790 173.753 175.510 0.055 0.000 1.033 185 N CA -0.476 52.622 53.050 0.081 0.000 0.839 185 N CB 2.105 40.586 38.487 -0.010 0.000 1.395 185 N HN 0.626 nan 8.380 nan 0.000 0.479 186 T N -1.158 113.555 114.554 0.265 0.000 2.933 186 T HA 0.588 4.937 4.350 -0.002 0.000 0.305 186 T C -3.075 171.892 174.700 0.446 0.000 1.092 186 T CA -2.105 60.169 62.100 0.291 0.000 1.008 186 T CB 2.096 71.068 68.868 0.172 0.000 1.102 186 T HN 0.070 nan 8.240 nan 0.000 0.469 187 P HA 0.334 nan 4.420 nan 0.000 0.270 187 P C 0.339 177.774 177.300 0.226 0.000 1.223 187 P CA -0.422 62.874 63.100 0.326 0.000 0.785 187 P CB 0.745 32.576 31.700 0.218 0.000 0.923 188 I N -0.400 120.274 120.570 0.173 0.000 3.427 188 I HA 0.113 4.282 4.170 -0.002 0.000 0.288 188 I C 1.520 177.692 176.117 0.090 0.000 1.249 188 I CA 0.625 62.000 61.300 0.126 0.000 1.421 188 I CB -0.165 37.899 38.000 0.106 0.000 1.086 188 I HN 0.410 nan 8.210 nan 0.000 0.448 189 G N -0.453 108.395 108.800 0.080 0.000 2.642 189 G HA2 0.072 4.031 3.960 -0.002 0.000 0.291 189 G HA3 0.072 4.031 3.960 -0.002 0.000 0.291 189 G C -0.240 174.695 174.900 0.060 0.000 1.345 189 G CA -0.103 45.032 45.100 0.058 0.000 1.043 189 G HN 0.086 nan 8.290 nan 0.000 0.528 190 D N -1.384 119.043 120.400 0.045 0.000 2.395 190 D HA 0.198 4.837 4.640 -0.002 0.000 0.213 190 D C 1.328 177.649 176.300 0.035 0.000 1.110 190 D CA 0.020 54.045 54.000 0.043 0.000 0.835 190 D CB -0.253 40.568 40.800 0.035 0.000 0.965 190 D HN 0.479 nan 8.370 nan 0.000 0.505 191 G N 1.074 109.893 108.800 0.032 0.000 2.594 191 G HA2 0.375 4.334 3.960 -0.002 0.000 0.243 191 G HA3 0.375 4.334 3.960 -0.002 0.000 0.243 191 G C -2.178 172.734 174.900 0.021 0.000 1.229 191 G CA -0.837 44.275 45.100 0.019 0.000 0.843 191 G HN 0.144 nan 8.290 nan 0.000 0.578 192 P HA 0.355 nan 4.420 nan 0.000 0.280 192 P C -0.059 177.236 177.300 -0.007 0.000 1.244 192 P CA -0.352 62.752 63.100 0.008 0.000 0.784 192 P CB 1.417 33.116 31.700 -0.002 0.000 0.913 193 V N 1.129 121.050 119.914 0.013 0.000 3.166 193 V HA 0.544 4.663 4.120 -0.002 0.000 0.317 193 V C -0.620 175.484 176.094 0.018 0.000 1.136 193 V CA -1.194 61.100 62.300 -0.010 0.000 1.035 193 V CB 1.753 33.610 31.823 0.056 0.000 1.110 193 V HN 0.193 nan 8.190 nan 0.000 0.450 194 L N 2.981 124.203 121.223 -0.002 0.000 2.270 194 L HA 0.454 4.793 4.340 -0.002 0.000 0.286 194 L C -0.257 176.680 176.870 0.111 0.000 1.059 194 L CA -0.341 54.502 54.840 0.004 0.000 0.839 194 L CB 0.464 42.466 42.059 -0.095 0.000 1.221 194 L HN 0.543 nan 8.230 nan 0.000 0.431 195 L N 7.008 128.287 121.223 0.093 0.000 2.325 195 L HA 0.349 4.687 4.340 -0.002 0.000 0.284 195 L C -1.873 175.070 176.870 0.122 0.000 1.089 195 L CA -1.140 53.753 54.840 0.088 0.000 0.836 195 L CB 0.587 42.679 42.059 0.056 0.000 1.184 195 L HN 0.374 nan 8.230 nan 0.000 0.444 196 P HA 0.314 nan 4.420 nan 0.000 0.282 196 P C -0.716 176.705 177.300 0.201 0.000 1.259 196 P CA -0.711 62.608 63.100 0.364 0.000 0.826 196 P CB 1.471 33.353 31.700 0.304 0.000 1.064 197 D N 0.513 120.874 120.400 -0.066 0.000 2.354 197 D HA 0.144 4.782 4.640 -0.002 0.000 0.247 197 D C 0.213 176.442 176.300 -0.117 0.000 1.138 197 D CA -0.002 53.902 54.000 -0.159 0.000 0.958 197 D CB 0.329 41.071 40.800 -0.097 0.000 1.144 197 D HN 0.267 nan 8.370 nan 0.000 0.458 198 N N 1.720 120.394 118.700 -0.043 0.000 2.492 198 N HA 0.060 4.799 4.740 -0.002 0.000 0.262 198 N C 0.413 175.934 175.510 0.019 0.000 1.202 198 N CA 0.329 53.366 53.050 -0.022 0.000 0.926 198 N CB 0.616 39.054 38.487 -0.082 0.000 1.078 198 N HN 0.540 nan 8.380 nan 0.000 0.454 199 H N -0.448 118.513 119.070 -0.181 0.000 3.754 199 H HA 0.460 5.015 4.556 -0.002 0.000 0.335 199 H C -1.148 174.099 175.328 -0.135 0.000 1.601 199 H CA -0.625 55.360 56.048 -0.105 0.000 1.145 199 H CB 1.004 30.729 29.762 -0.062 0.000 1.638 199 H HN 0.565 nan 8.280 nan 0.000 0.765 200 Y N -0.929 119.199 120.300 -0.287 0.000 2.713 200 Y HA 0.533 5.081 4.550 -0.002 0.000 0.335 200 Y C -0.915 174.827 175.900 -0.263 0.000 1.222 200 Y CA -1.384 56.483 58.100 -0.389 0.000 1.061 200 Y CB 2.329 40.574 38.460 -0.358 0.000 1.314 200 Y HN 0.269 nan 8.280 nan 0.000 0.453 201 L N 1.928 123.122 121.223 -0.048 0.000 2.325 201 L HA 0.519 4.858 4.340 -0.002 0.000 0.281 201 L C -0.488 176.303 176.870 -0.132 0.000 1.004 201 L CA -0.626 54.127 54.840 -0.144 0.000 0.823 201 L CB 1.996 43.972 42.059 -0.139 0.000 1.236 201 L HN 0.628 nan 8.230 nan 0.000 0.415 202 S N 2.785 118.371 115.700 -0.191 0.000 2.442 202 S HA 0.608 5.077 4.470 -0.002 0.000 0.297 202 S C -0.992 173.549 174.600 -0.098 0.000 1.131 202 S CA -0.273 57.849 58.200 -0.130 0.000 1.092 202 S CB 0.407 63.506 63.200 -0.168 0.000 0.998 202 S HN 0.322 nan 8.310 nan 0.000 0.478 203 Y N 2.330 122.587 120.300 -0.072 0.000 2.528 203 Y HA 0.600 5.148 4.550 -0.002 0.000 0.335 203 Y C 0.514 176.439 175.900 0.043 0.000 1.093 203 Y CA -0.668 57.428 58.100 -0.007 0.000 1.134 203 Y CB 1.745 40.197 38.460 -0.014 0.000 1.253 203 Y HN 0.559 nan 8.280 nan 0.000 0.478 204 Q N 1.199 121.169 119.800 0.283 0.000 2.284 204 Q HA 0.594 4.932 4.340 -0.002 0.000 0.269 204 Q C -1.815 174.319 176.000 0.224 0.000 1.026 204 Q CA -0.640 55.302 55.803 0.232 0.000 0.831 204 Q CB 2.456 31.315 28.738 0.201 0.000 1.322 204 Q HN 0.784 nan 8.270 nan 0.000 0.419 205 S N 0.793 116.599 115.700 0.178 0.000 2.548 205 S HA 0.837 5.306 4.470 -0.002 0.000 0.276 205 S C -1.360 173.277 174.600 0.063 0.000 1.129 205 S CA -0.803 57.440 58.200 0.072 0.000 0.931 205 S CB 1.910 65.063 63.200 -0.079 0.000 1.068 205 S HN 0.624 nan 8.310 nan 0.000 0.480 206 A N 3.148 125.977 122.820 0.014 0.000 2.357 206 A HA 0.739 5.058 4.320 -0.002 0.000 0.295 206 A C -0.774 176.783 177.584 -0.044 0.000 1.121 206 A CA -0.657 51.384 52.037 0.007 0.000 0.742 206 A CB 0.531 19.556 19.000 0.043 0.000 1.181 206 A HN 0.793 nan 8.150 nan 0.000 0.454 207 L N 2.366 123.525 121.223 -0.107 0.000 2.334 207 L HA 0.688 5.027 4.340 -0.002 0.000 0.277 207 L C 0.446 177.282 176.870 -0.057 0.000 1.075 207 L CA -0.286 54.442 54.840 -0.186 0.000 0.804 207 L CB 1.604 43.317 42.059 -0.577 0.000 1.174 207 L HN 0.880 nan 8.230 nan 0.000 0.438 208 S N 1.321 117.081 115.700 0.101 0.000 2.705 208 S HA 0.692 5.160 4.470 -0.002 0.000 0.280 208 S C -1.132 173.604 174.600 0.228 0.000 1.174 208 S CA -1.122 57.212 58.200 0.223 0.000 0.823 208 S CB 2.288 65.556 63.200 0.112 0.000 1.162 208 S HN 0.332 nan 8.310 nan 0.000 0.487 209 K N 0.991 121.483 120.400 0.154 0.000 2.207 209 K HA 0.527 4.846 4.320 -0.002 0.000 0.255 209 K C -1.577 175.148 176.600 0.210 0.000 0.941 209 K CA -0.523 55.818 56.287 0.091 0.000 0.825 209 K CB 1.295 33.778 32.500 -0.030 0.000 1.119 209 K HN 0.645 nan 8.250 nan 0.000 0.430 210 D N 4.458 125.123 120.400 0.442 0.000 2.411 210 D HA 0.147 4.785 4.640 -0.002 0.000 0.225 210 D C -1.608 174.720 176.300 0.047 0.000 1.156 210 D CA -2.195 51.874 54.000 0.115 0.000 0.874 210 D CB 1.177 41.919 40.800 -0.098 0.000 1.034 210 D HN 0.201 nan 8.370 nan 0.000 0.502 211 P HA -0.210 nan 4.420 nan 0.000 0.219 211 P C 0.732 178.028 177.300 -0.005 0.000 1.153 211 P CA 1.301 64.412 63.100 0.018 0.000 0.865 211 P CB 0.433 32.139 31.700 0.009 0.000 0.788 212 N N -0.876 117.804 118.700 -0.033 0.000 2.402 212 N HA -0.038 4.701 4.740 -0.002 0.000 0.174 212 N C 0.741 176.200 175.510 -0.085 0.000 1.027 212 N CA 0.164 53.183 53.050 -0.051 0.000 0.891 212 N CB -0.152 38.304 38.487 -0.051 0.000 1.016 212 N HN 0.186 nan 8.380 nan 0.000 0.439 213 E N 2.089 122.194 120.200 -0.159 0.000 2.452 213 E HA -0.035 4.313 4.350 -0.002 0.000 0.261 213 E C 0.479 176.997 176.600 -0.137 0.000 0.987 213 E CA 0.538 56.778 56.400 -0.266 0.000 0.926 213 E CB 0.819 30.082 29.700 -0.728 0.000 0.934 213 E HN -0.013 nan 8.360 nan 0.000 0.452 214 K N 2.857 123.208 120.400 -0.081 0.000 2.354 214 K HA 0.172 4.490 4.320 -0.002 0.000 0.194 214 K C 0.003 176.627 176.600 0.040 0.000 1.038 214 K CA -0.049 56.233 56.287 -0.008 0.000 1.052 214 K CB 0.371 32.866 32.500 -0.008 0.000 0.861 214 K HN 0.399 nan 8.250 nan 0.000 0.535 215 R N 0.638 121.160 120.500 0.038 0.000 2.549 215 R HA 0.123 4.462 4.340 -0.002 0.000 0.267 215 R C -0.621 175.885 176.300 0.343 0.000 1.045 215 R CA -0.838 55.340 56.100 0.131 0.000 1.115 215 R CB 0.427 30.785 30.300 0.098 0.000 1.121 215 R HN -0.080 nan 8.270 nan 0.000 0.543 216 D N 2.168 122.758 120.400 0.317 0.000 2.426 216 D HA -0.023 4.616 4.640 -0.002 0.000 0.261 216 D C -0.558 176.128 176.300 0.643 0.000 1.245 216 D CA 1.033 55.286 54.000 0.421 0.000 0.917 216 D CB 0.116 41.091 40.800 0.291 0.000 1.123 216 D HN 0.514 nan 8.370 nan 0.000 0.508 217 H N 1.519 120.780 119.070 0.318 0.000 2.967 217 H HA 0.396 4.951 4.556 -0.001 0.000 0.318 217 H C -1.662 173.158 175.328 -0.846 0.000 1.375 217 H CA -1.127 54.845 56.048 -0.127 0.000 1.132 217 H CB 0.552 30.280 29.762 -0.056 0.000 1.848 217 H HN 0.356 nan 8.280 nan 0.000 0.524 218 M N 2.354 121.325 119.600 -1.049 0.000 2.327 218 M HA 0.475 4.953 4.480 -0.002 0.000 0.298 218 M C -1.838 174.390 176.300 -0.121 0.000 1.065 218 M CA -0.889 53.943 55.300 -0.780 0.000 0.916 218 M CB 1.920 33.859 32.600 -1.102 0.000 1.630 218 M HN 0.403 nan 8.290 nan 0.000 0.442 219 V N 5.579 125.478 119.914 -0.026 0.000 2.394 219 V HA 0.607 4.726 4.120 -0.002 0.000 0.282 219 V C -0.833 175.277 176.094 0.026 0.000 1.031 219 V CA -0.719 61.601 62.300 0.032 0.000 0.881 219 V CB 1.397 33.247 31.823 0.045 0.000 0.982 219 V HN 0.789 nan 8.190 nan 0.000 0.451 220 L N 6.399 127.645 121.223 0.040 0.000 2.436 220 L HA 0.790 5.129 4.340 -0.002 0.000 0.268 220 L C -1.561 175.288 176.870 -0.036 0.000 0.974 220 L CA -0.538 54.311 54.840 0.014 0.000 0.826 220 L CB 1.902 44.008 42.059 0.078 0.000 1.291 220 L HN 0.552 nan 8.230 nan 0.000 0.406 221 L N 4.253 125.432 121.223 -0.072 0.000 2.342 221 L HA 0.667 5.005 4.340 -0.002 0.000 0.276 221 L C -0.990 175.780 176.870 -0.167 0.000 0.997 221 L CA 0.128 54.880 54.840 -0.147 0.000 0.838 221 L CB 1.189 43.183 42.059 -0.109 0.000 1.224 221 L HN 0.793 nan 8.230 nan 0.000 0.416 222 E N 3.939 123.979 120.200 -0.265 0.000 2.299 222 E HA 0.547 4.896 4.350 -0.002 0.000 0.265 222 E C -1.648 174.687 176.600 -0.441 0.000 0.911 222 E CA -0.637 55.655 56.400 -0.180 0.000 0.789 222 E CB 2.635 32.311 29.700 -0.040 0.000 1.246 222 E HN 0.388 nan 8.360 nan 0.000 0.427 223 F N 0.220 120.181 119.950 0.017 0.000 2.569 223 F HA 0.403 4.929 4.527 -0.002 0.000 0.312 223 F C -0.749 174.978 175.800 -0.122 0.000 1.109 223 F CA -0.715 57.271 58.000 -0.023 0.000 0.919 223 F CB 2.007 41.005 39.000 -0.003 0.000 1.211 223 F HN 0.072 nan 8.300 nan 0.000 0.446 224 V N 1.782 121.709 119.914 0.022 0.000 2.711 224 V HA 0.666 4.785 4.120 -0.002 0.000 0.304 224 V C -0.962 175.034 176.094 -0.164 0.000 1.097 224 V CA -0.826 61.303 62.300 -0.284 0.000 0.906 224 V CB 2.083 33.547 31.823 -0.598 0.000 1.015 224 V HN 0.766 nan 8.190 nan 0.000 0.427 225 T N 2.395 116.826 114.554 -0.205 0.000 2.881 225 T HA 0.783 5.132 4.350 -0.002 0.000 0.290 225 T C 0.020 174.562 174.700 -0.262 0.000 1.000 225 T CA -0.367 61.624 62.100 -0.183 0.000 0.978 225 T CB 1.943 70.739 68.868 -0.121 0.000 0.997 225 T HN 1.073 nan 8.240 nan 0.000 0.443 226 A N 2.048 124.635 122.820 -0.387 0.000 2.371 226 A HA 0.852 5.171 4.320 -0.002 0.000 0.257 226 A C 0.322 177.785 177.584 -0.202 0.000 1.089 226 A CA -0.300 51.470 52.037 -0.444 0.000 0.794 226 A CB -0.017 18.312 19.000 -1.118 0.000 1.029 226 A HN 1.371 nan 8.150 nan 0.000 0.488 227 A N -0.052 122.743 122.820 -0.042 0.000 2.602 227 A HA 0.792 5.110 4.320 -0.002 0.000 0.290 227 A C 0.593 178.294 177.584 0.196 0.000 1.114 227 A CA 0.017 52.063 52.037 0.015 0.000 0.683 227 A CB 0.469 19.400 19.000 -0.117 0.000 1.281 227 A HN 2.636 nan 8.150 nan 0.000 0.416 228 G N -1.202 107.702 108.800 0.174 0.000 2.195 228 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.224 228 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.224 228 G C 0.054 175.060 174.900 0.176 0.000 0.990 228 G CA 0.367 45.623 45.100 0.261 0.000 0.639 228 G HN 1.101 nan 8.290 nan 0.000 0.514 229 I N 0.000 120.666 120.570 0.159 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.390 61.300 0.150 0.000 1.566 229 I CB 0.000 38.047 38.000 0.079 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494