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 1znq_1_R DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.511 176.600 -0.148 0.000 0.988 3 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 3 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 4 V N 4.670 124.463 119.914 -0.202 0.000 2.673 4 V HA 0.262 4.380 4.120 -0.003 0.000 0.303 4 V C -0.475 175.453 176.094 -0.277 0.000 1.046 4 V CA 0.433 62.540 62.300 -0.320 0.000 1.126 4 V CB 0.314 31.809 31.823 -0.547 0.000 0.934 4 V HN 0.676 nan 8.190 nan 0.000 0.487 5 K N 5.575 125.816 120.400 -0.264 0.000 2.227 5 K HA 0.588 4.906 4.320 -0.003 0.000 0.280 5 K C -0.916 175.573 176.600 -0.186 0.000 1.041 5 K CA -0.481 55.698 56.287 -0.181 0.000 0.905 5 K CB 1.734 34.165 32.500 -0.114 0.000 1.068 5 K HN 0.561 nan 8.250 nan 0.000 0.470 6 V N 1.468 121.298 119.914 -0.140 0.000 2.715 6 V HA 0.592 4.710 4.120 -0.003 0.000 0.310 6 V C 0.317 176.357 176.094 -0.089 0.000 1.054 6 V CA -0.908 61.321 62.300 -0.120 0.000 0.928 6 V CB 2.017 33.781 31.823 -0.100 0.000 1.007 6 V HN 0.935 nan 8.190 nan 0.000 0.437 7 G N 1.644 110.327 108.800 -0.195 0.000 2.495 7 G HA2 0.630 4.588 3.960 -0.003 0.000 0.318 7 G HA3 0.630 4.588 3.960 -0.003 0.000 0.318 7 G C -1.434 173.312 174.900 -0.258 0.000 1.257 7 G CA -0.502 44.477 45.100 -0.202 0.000 0.962 7 G HN 0.533 nan 8.290 nan 0.000 0.483 8 V N 1.956 121.900 119.914 0.050 0.000 2.409 8 V HA 0.312 4.431 4.120 -0.003 0.000 0.291 8 V C -0.375 175.895 176.094 0.294 0.000 1.020 8 V CA -1.068 61.299 62.300 0.112 0.000 0.848 8 V CB 1.532 33.473 31.823 0.196 0.000 0.990 8 V HN 0.720 nan 8.190 nan 0.000 0.430 9 N N 3.571 122.415 118.700 0.240 0.000 2.485 9 N HA 0.602 5.340 4.740 -0.003 0.000 0.243 9 N C -0.011 175.706 175.510 0.345 0.000 0.987 9 N CA 0.862 54.146 53.050 0.390 0.000 0.940 9 N CB 1.063 39.806 38.487 0.426 0.000 1.122 9 N HN 1.110 nan 8.380 nan 0.000 0.509 10 G N 2.995 112.005 108.800 0.350 0.000 3.017 10 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.680 10 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.680 10 G C -0.708 174.415 174.900 0.372 0.000 1.179 10 G CA -0.852 44.447 45.100 0.333 0.000 1.142 10 G HN 0.463 nan 8.290 nan 0.000 0.489 11 F N 3.521 123.565 119.950 0.157 0.000 2.833 11 F HA 0.485 5.012 4.527 -0.000 0.000 0.327 11 F C 1.278 177.144 175.800 0.111 0.000 1.184 11 F CA -0.102 57.973 58.000 0.126 0.000 1.328 11 F CB -0.170 38.891 39.000 0.101 0.000 1.440 11 F HN 0.614 nan 8.300 nan 0.000 0.569 12 G N 0.818 109.690 108.800 0.120 0.000 2.574 12 G HA2 0.134 4.092 3.960 -0.003 0.000 0.248 12 G HA3 0.134 4.092 3.960 -0.003 0.000 0.248 12 G C 1.142 176.026 174.900 -0.028 0.000 1.422 12 G CA -0.390 44.735 45.100 0.040 0.000 1.051 12 G HN 0.110 nan 8.290 nan 0.000 0.560 13 R N -0.817 119.692 120.500 0.015 0.000 2.083 13 R HA -0.064 4.274 4.340 -0.003 0.000 0.237 13 R C 2.398 178.727 176.300 0.049 0.000 1.137 13 R CA 0.888 57.007 56.100 0.032 0.000 0.951 13 R CB -0.823 29.520 30.300 0.071 0.000 0.851 13 R HN 0.403 nan 8.270 nan 0.000 0.434 14 I N -0.345 120.272 120.570 0.079 0.000 2.333 14 I HA -0.058 4.110 4.170 -0.003 0.000 0.246 14 I C 2.400 178.576 176.117 0.099 0.000 1.106 14 I CA 1.295 62.664 61.300 0.115 0.000 1.411 14 I CB -1.776 36.323 38.000 0.164 0.000 1.082 14 I HN 0.185 nan 8.210 nan 0.000 0.420 15 G N 1.097 109.960 108.800 0.105 0.000 2.446 15 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.217 15 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.217 15 G C 1.894 176.848 174.900 0.090 0.000 1.168 15 G CA 0.378 45.574 45.100 0.159 0.000 0.771 15 G HN 0.308 nan 8.290 nan 0.000 0.551 16 R N -0.351 120.046 120.500 -0.171 0.000 2.090 16 R HA 0.149 4.488 4.340 -0.003 0.000 0.228 16 R C 2.587 178.886 176.300 -0.001 0.000 1.110 16 R CA 0.639 56.546 56.100 -0.322 0.000 0.973 16 R CB -0.383 29.594 30.300 -0.539 0.000 0.869 16 R HN 0.337 nan 8.270 nan 0.000 0.440 17 L N 0.212 121.422 121.223 -0.021 0.000 2.240 17 L HA -0.079 4.259 4.340 -0.003 0.000 0.211 17 L C 2.253 179.084 176.870 -0.067 0.000 1.106 17 L CA 0.470 55.276 54.840 -0.058 0.000 0.793 17 L CB -0.125 41.891 42.059 -0.071 0.000 0.927 17 L HN -0.004 nan 8.230 nan 0.000 0.446 18 V N -0.580 119.342 119.914 0.012 0.000 2.379 18 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 18 V C 2.530 178.662 176.094 0.064 0.000 1.044 18 V CA 2.208 64.511 62.300 0.006 0.000 1.036 18 V CB -0.488 31.359 31.823 0.039 0.000 0.664 18 V HN 0.446 nan 8.190 nan 0.000 0.453 19 T N -0.264 114.394 114.554 0.173 0.000 2.684 19 T HA -0.260 4.088 4.350 -0.003 0.000 0.267 19 T C 2.039 176.986 174.700 0.412 0.000 1.036 19 T CA 1.941 64.216 62.100 0.292 0.000 1.148 19 T CB -0.278 68.825 68.868 0.391 0.000 0.863 19 T HN 0.381 nan 8.240 nan 0.000 0.436 20 R N 0.879 121.621 120.500 0.403 0.000 2.081 20 R HA -0.051 4.288 4.340 -0.003 0.000 0.235 20 R C 2.572 179.010 176.300 0.230 0.000 1.131 20 R CA 1.470 57.792 56.100 0.370 0.000 0.960 20 R CB -0.443 29.923 30.300 0.109 0.000 0.856 20 R HN 0.378 nan 8.270 nan 0.000 0.436 21 A N 0.521 123.351 122.820 0.016 0.000 1.969 21 A HA -0.050 4.269 4.320 -0.003 0.000 0.218 21 A C 2.306 179.890 177.584 0.001 0.000 1.169 21 A CA 1.495 53.489 52.037 -0.071 0.000 0.635 21 A CB -0.608 18.265 19.000 -0.211 0.000 0.810 21 A HN 0.543 nan 8.150 nan 0.000 0.445 22 A N -1.102 121.722 122.820 0.007 0.000 1.898 22 A HA 0.006 4.324 4.320 -0.003 0.000 0.216 22 A C 1.866 179.374 177.584 -0.128 0.000 1.181 22 A CA 1.421 53.400 52.037 -0.098 0.000 0.620 22 A CB -0.720 18.171 19.000 -0.183 0.000 0.819 22 A HN 0.455 nan 8.150 nan 0.000 0.442 23 F N 0.114 120.116 119.950 0.086 0.000 2.502 23 F HA -0.064 4.461 4.527 -0.004 0.000 0.298 23 F C 2.154 178.037 175.800 0.137 0.000 1.111 23 F CA 1.255 59.331 58.000 0.126 0.000 1.445 23 F CB -0.303 38.824 39.000 0.212 0.000 1.081 23 F HN 0.382 nan 8.300 nan 0.000 0.558 24 N N -0.106 118.753 118.700 0.264 0.000 2.197 24 N HA -0.148 4.591 4.740 -0.003 0.000 0.184 24 N C 1.898 177.468 175.510 0.100 0.000 1.030 24 N CA 1.641 54.806 53.050 0.191 0.000 0.851 24 N CB -0.305 38.287 38.487 0.175 0.000 1.003 24 N HN 0.070 nan 8.380 nan 0.000 0.430 25 S N -1.423 114.306 115.700 0.048 0.000 2.496 25 S HA 0.193 4.662 4.470 -0.003 0.000 0.224 25 S C 1.576 176.172 174.600 -0.006 0.000 0.996 25 S CA 0.530 58.738 58.200 0.013 0.000 0.927 25 S CB -0.630 62.562 63.200 -0.015 0.000 0.774 25 S HN 0.573 nan 8.310 nan 0.000 0.524 26 G N 1.928 110.714 108.800 -0.024 0.000 2.233 26 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.270 26 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.270 26 G C 0.714 175.570 174.900 -0.074 0.000 1.011 26 G CA 0.826 45.892 45.100 -0.058 0.000 0.762 26 G HN 0.581 nan 8.290 nan 0.000 0.511 27 K N -0.956 119.398 120.400 -0.075 0.000 2.155 27 K HA 0.262 4.581 4.320 -0.003 0.000 0.203 27 K C 1.364 177.908 176.600 -0.095 0.000 1.052 27 K CA 1.488 57.732 56.287 -0.071 0.000 0.948 27 K CB 0.157 32.621 32.500 -0.061 0.000 0.728 27 K HN 0.908 nan 8.250 nan 0.000 0.448 28 V N -2.085 117.750 119.914 -0.132 0.000 3.160 28 V HA 0.445 4.563 4.120 -0.003 0.000 0.310 28 V C -1.798 174.158 176.094 -0.230 0.000 1.181 28 V CA -1.253 60.952 62.300 -0.158 0.000 1.047 28 V CB 2.402 34.144 31.823 -0.134 0.000 1.068 28 V HN -0.148 nan 8.190 nan 0.000 0.441 29 D N 2.646 122.908 120.400 -0.230 0.000 2.471 29 D HA 0.475 5.113 4.640 -0.003 0.000 0.245 29 D C -0.327 175.825 176.300 -0.247 0.000 1.116 29 D CA -0.178 53.651 54.000 -0.285 0.000 0.853 29 D CB 1.743 42.430 40.800 -0.189 0.000 1.123 29 D HN 0.499 nan 8.370 nan 0.000 0.540 30 I N 2.826 123.193 120.570 -0.338 0.000 2.517 30 I HA -0.052 4.116 4.170 -0.003 0.000 0.285 30 I C 1.694 177.794 176.117 -0.028 0.000 1.106 30 I CA 0.178 61.394 61.300 -0.140 0.000 1.402 30 I CB 0.589 38.558 38.000 -0.051 0.000 1.399 30 I HN 0.227 nan 8.210 nan 0.000 0.535 31 V N 3.216 123.133 119.914 0.005 0.000 3.645 31 V HA 0.667 4.786 4.120 -0.003 0.000 0.275 31 V C 0.549 176.681 176.094 0.064 0.000 1.356 31 V CA 0.285 62.606 62.300 0.034 0.000 1.051 31 V CB 0.402 32.241 31.823 0.027 0.000 0.828 31 V HN 0.742 nan 8.190 nan 0.000 0.441 32 A N 0.211 123.107 122.820 0.127 0.000 2.589 32 A HA 0.870 5.188 4.320 -0.003 0.000 0.296 32 A C -1.312 176.439 177.584 0.278 0.000 1.062 32 A CA -0.497 51.656 52.037 0.194 0.000 0.686 32 A CB 1.708 20.965 19.000 0.428 0.000 1.282 32 A HN 0.302 nan 8.150 nan 0.000 0.404 33 I N 1.234 121.889 120.570 0.143 0.000 2.686 33 I HA 0.430 4.598 4.170 -0.003 0.000 0.295 33 I C -0.682 175.515 176.117 0.134 0.000 1.114 33 I CA -0.689 60.682 61.300 0.118 0.000 1.038 33 I CB 2.660 40.520 38.000 -0.234 0.000 1.238 33 I HN 0.718 nan 8.210 nan 0.000 0.420 34 N N 3.694 122.542 118.700 0.246 0.000 2.346 34 N HA 0.429 5.167 4.740 -0.003 0.000 0.289 34 N C -1.857 173.759 175.510 0.176 0.000 1.027 34 N CA -0.348 52.815 53.050 0.187 0.000 0.864 34 N CB 1.749 40.328 38.487 0.153 0.000 1.370 34 N HN 0.544 nan 8.380 nan 0.000 0.481 35 D N 3.994 124.457 120.400 0.105 0.000 2.333 35 D HA 0.186 4.825 4.640 -0.003 0.000 0.225 35 D C -2.263 174.046 176.300 0.016 0.000 1.345 35 D CA -1.144 52.931 54.000 0.124 0.000 0.971 35 D CB 2.208 43.129 40.800 0.201 0.000 1.451 35 D HN 0.377 nan 8.370 nan 0.000 0.561 36 P HA -0.017 nan 4.420 nan 0.000 0.226 36 P C 0.899 177.958 177.300 -0.402 0.000 1.153 36 P CA 0.419 63.314 63.100 -0.342 0.000 0.777 36 P CB 0.027 31.397 31.700 -0.550 0.000 0.794 37 F N -0.143 119.884 119.950 0.128 0.000 2.664 37 F HA 0.352 4.878 4.527 -0.001 0.000 0.303 37 F C 1.136 177.043 175.800 0.177 0.000 1.092 37 F CA -0.085 57.998 58.000 0.138 0.000 1.305 37 F CB 0.006 39.083 39.000 0.128 0.000 1.054 37 F HN -0.235 nan 8.300 nan 0.000 0.565 38 I N 1.442 122.172 120.570 0.267 0.000 2.534 38 I HA 0.170 4.338 4.170 -0.003 0.000 0.286 38 I C -0.943 175.291 176.117 0.196 0.000 1.094 38 I CA -0.952 60.512 61.300 0.273 0.000 1.055 38 I CB 1.534 39.657 38.000 0.206 0.000 1.225 38 I HN -0.033 nan 8.210 nan 0.000 0.435 39 D N 5.578 126.116 120.400 0.230 0.000 2.387 39 D HA 0.110 4.749 4.640 -0.003 0.000 0.251 39 D C 1.178 177.555 176.300 0.129 0.000 1.141 39 D CA -0.685 53.395 54.000 0.134 0.000 0.987 39 D CB 2.069 42.935 40.800 0.110 0.000 1.116 39 D HN 0.361 nan 8.370 nan 0.000 0.491 40 L N 1.495 122.748 121.223 0.050 0.000 2.011 40 L HA -0.327 4.012 4.340 -0.003 0.000 0.225 40 L C 1.739 178.667 176.870 0.097 0.000 1.084 40 L CA 2.076 56.931 54.840 0.025 0.000 0.791 40 L CB -1.182 40.869 42.059 -0.014 0.000 0.898 40 L HN 0.438 nan 8.230 nan 0.000 0.440 41 N N -1.542 117.227 118.700 0.116 0.000 2.104 41 N HA -0.260 4.478 4.740 -0.003 0.000 0.190 41 N C 1.926 177.608 175.510 0.287 0.000 1.024 41 N CA 1.693 54.836 53.050 0.156 0.000 0.853 41 N CB -0.601 37.949 38.487 0.104 0.000 1.008 41 N HN 0.468 nan 8.380 nan 0.000 0.424 42 Y N 1.649 122.034 120.300 0.142 0.000 2.242 42 Y HA 0.053 4.601 4.550 -0.004 0.000 0.291 42 Y C 2.317 178.399 175.900 0.303 0.000 1.137 42 Y CA 0.816 59.044 58.100 0.213 0.000 1.181 42 Y CB -0.447 38.121 38.460 0.179 0.000 0.989 42 Y HN -0.001 nan 8.280 nan 0.000 0.527 43 M N -1.582 118.224 119.600 0.342 0.000 2.159 43 M HA -0.223 4.256 4.480 -0.003 0.000 0.263 43 M C 2.053 178.576 176.300 0.372 0.000 1.063 43 M CA 1.396 56.895 55.300 0.333 0.000 1.110 43 M CB -0.501 32.141 32.600 0.069 0.000 1.374 43 M HN 0.015 nan 8.290 nan 0.000 0.411 44 V N -0.609 119.476 119.914 0.286 0.000 2.295 44 V HA -0.294 3.824 4.120 -0.003 0.000 0.246 44 V C 2.125 178.416 176.094 0.329 0.000 1.049 44 V CA 2.016 64.471 62.300 0.259 0.000 1.024 44 V CB -0.879 31.063 31.823 0.198 0.000 0.648 44 V HN 0.432 nan 8.190 nan 0.000 0.447 45 Y N 0.341 120.819 120.300 0.296 0.000 2.145 45 Y HA -0.259 4.289 4.550 -0.003 0.000 0.286 45 Y C 2.468 178.563 175.900 0.325 0.000 1.145 45 Y CA 2.010 60.325 58.100 0.358 0.000 1.148 45 Y CB -0.267 38.444 38.460 0.417 0.000 0.981 45 Y HN 0.147 nan 8.280 nan 0.000 0.507 46 M N -1.508 118.236 119.600 0.239 0.000 2.296 46 M HA -0.148 4.331 4.480 -0.003 0.000 0.265 46 M C 1.869 178.153 176.300 -0.027 0.000 1.064 46 M CA 1.569 56.880 55.300 0.019 0.000 1.109 46 M CB -0.394 32.196 32.600 -0.016 0.000 1.396 46 M HN 0.406 nan 8.290 nan 0.000 0.430 47 F N 0.748 120.666 119.950 -0.053 0.000 2.270 47 F HA -0.101 4.426 4.527 -0.001 0.000 0.295 47 F C 2.504 178.206 175.800 -0.164 0.000 1.087 47 F CA 1.329 59.246 58.000 -0.139 0.000 1.365 47 F CB -0.174 38.803 39.000 -0.037 0.000 1.056 47 F HN 0.083 nan 8.300 nan 0.000 0.506 48 Q N -0.695 119.028 119.800 -0.128 0.000 2.046 48 Q HA -0.137 4.201 4.340 -0.003 0.000 0.200 48 Q C -0.403 175.317 176.000 -0.467 0.000 0.975 48 Q CA 1.230 56.859 55.803 -0.290 0.000 0.836 48 Q CB -0.160 28.379 28.738 -0.332 0.000 0.896 48 Q HN 0.380 nan 8.270 nan 0.000 0.428 49 Y N 0.600 120.775 120.300 -0.208 0.000 2.330 49 Y HA 0.385 4.933 4.550 -0.003 0.000 0.336 49 Y C -0.714 175.062 175.900 -0.206 0.000 1.036 49 Y CA -1.023 56.947 58.100 -0.218 0.000 1.125 49 Y CB 1.495 39.750 38.460 -0.342 0.000 1.194 49 Y HN -0.026 nan 8.280 nan 0.000 0.469 50 D N 1.057 121.474 120.400 0.028 0.000 2.736 50 D HA 0.181 4.820 4.640 -0.003 0.000 0.243 50 D C -0.003 176.298 176.300 0.002 0.000 1.304 50 D CA -0.061 53.938 54.000 -0.002 0.000 0.934 50 D CB 1.872 42.680 40.800 0.012 0.000 1.382 50 D HN 0.567 nan 8.370 nan 0.000 0.571 51 S N 1.427 117.117 115.700 -0.016 0.000 2.359 51 S HA -0.176 4.292 4.470 -0.003 0.000 0.224 51 S C 1.897 176.442 174.600 -0.092 0.000 1.035 51 S CA 1.919 60.098 58.200 -0.036 0.000 1.018 51 S CB -0.026 63.157 63.200 -0.028 0.000 0.876 51 S HN 0.741 nan 8.310 nan 0.000 0.448 52 T N 0.414 114.867 114.554 -0.168 0.000 3.009 52 T HA -0.011 4.337 4.350 -0.003 0.000 0.258 52 T C 1.151 175.561 174.700 -0.483 0.000 1.063 52 T CA 0.574 62.469 62.100 -0.343 0.000 1.139 52 T CB -0.206 68.396 68.868 -0.444 0.000 0.890 52 T HN 0.464 nan 8.240 nan 0.000 0.471 53 H N 0.540 119.583 119.070 -0.045 0.000 2.594 53 H HA 0.451 5.005 4.556 -0.003 0.000 0.279 53 H C 1.432 176.726 175.328 -0.057 0.000 1.042 53 H CA 0.276 56.272 56.048 -0.086 0.000 1.177 53 H CB 0.134 29.888 29.762 -0.014 0.000 1.524 53 H HN 0.641 nan 8.280 nan 0.000 0.537 54 G N 1.782 110.598 108.800 0.028 0.000 2.814 54 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.677 54 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.677 54 G C -0.271 174.652 174.900 0.039 0.000 1.429 54 G CA -0.374 44.741 45.100 0.026 0.000 0.868 54 G HN 0.377 nan 8.290 nan 0.000 0.553 55 K N -0.452 119.968 120.400 0.033 0.000 2.485 55 K HA 0.299 4.617 4.320 -0.003 0.000 0.277 55 K C 0.554 177.158 176.600 0.007 0.000 0.990 55 K CA -0.415 55.864 56.287 -0.013 0.000 0.994 55 K CB 0.130 32.622 32.500 -0.013 0.000 0.906 55 K HN 0.676 nan 8.250 nan 0.000 0.488 56 F N 4.359 124.186 119.950 -0.205 0.000 2.538 56 F HA 0.033 4.558 4.527 -0.003 0.000 0.371 56 F C 0.005 175.783 175.800 -0.036 0.000 1.087 56 F CA -0.130 57.765 58.000 -0.175 0.000 1.250 56 F CB 0.206 39.004 39.000 -0.336 0.000 1.110 56 F HN 0.597 nan 8.300 nan 0.000 0.570 57 H N 5.399 123.999 119.070 -0.784 0.000 2.914 57 H HA 0.585 5.140 4.556 -0.002 0.000 0.264 57 H C 0.000 174.721 175.328 -1.012 0.000 1.433 57 H CA 0.275 55.933 56.048 -0.651 0.000 1.342 57 H CB -0.322 29.248 29.762 -0.321 0.000 1.582 57 H HN 0.839 nan 8.280 nan 0.000 0.525 58 G N 1.840 109.977 108.800 -1.105 0.000 2.392 58 G HA2 0.258 4.216 3.960 -0.003 0.000 0.260 58 G HA3 0.258 4.216 3.960 -0.003 0.000 0.260 58 G C -1.061 173.744 174.900 -0.158 0.000 1.226 58 G CA -0.361 44.311 45.100 -0.715 0.000 0.913 58 G HN 0.639 nan 8.290 nan 0.000 0.483 59 T N -1.824 112.794 114.554 0.106 0.000 2.829 59 T HA 0.728 5.076 4.350 -0.003 0.000 0.280 59 T C -0.874 173.948 174.700 0.204 0.000 0.999 59 T CA -0.746 61.434 62.100 0.132 0.000 0.983 59 T CB 1.866 70.759 68.868 0.042 0.000 0.968 59 T HN 1.151 nan 8.240 nan 0.000 0.446 60 V N 2.757 122.763 119.914 0.153 0.000 2.623 60 V HA 0.711 4.830 4.120 -0.003 0.000 0.304 60 V C -0.412 175.712 176.094 0.051 0.000 1.054 60 V CA -0.825 61.525 62.300 0.082 0.000 0.882 60 V CB 1.713 33.638 31.823 0.169 0.000 1.002 60 V HN 0.991 nan 8.190 nan 0.000 0.424 61 K N 2.027 122.429 120.400 0.003 0.000 2.556 61 K HA 0.836 5.155 4.320 -0.003 0.000 0.274 61 K C -1.049 175.546 176.600 -0.008 0.000 0.966 61 K CA -0.672 55.624 56.287 0.015 0.000 0.865 61 K CB 2.691 35.200 32.500 0.014 0.000 1.444 61 K HN 0.801 nan 8.250 nan 0.000 0.433 62 A N 1.471 124.297 122.820 0.009 0.000 2.260 62 A HA 0.486 4.805 4.320 -0.003 0.000 0.314 62 A C -0.976 176.603 177.584 -0.009 0.000 1.257 62 A CA -0.106 51.928 52.037 -0.005 0.000 0.871 62 A CB 0.516 19.526 19.000 0.017 0.000 1.166 62 A HN 0.695 nan 8.150 nan 0.000 0.522 63 E N 2.625 122.810 120.200 -0.025 0.000 2.294 63 E HA 0.286 4.634 4.350 -0.003 0.000 0.272 63 E C -0.890 175.691 176.600 -0.031 0.000 0.896 63 E CA -0.647 55.740 56.400 -0.022 0.000 0.802 63 E CB 0.562 30.250 29.700 -0.020 0.000 1.267 63 E HN 0.702 nan 8.360 nan 0.000 0.406 64 N N 2.797 121.482 118.700 -0.026 0.000 2.740 64 N HA -0.212 4.526 4.740 -0.003 0.000 0.248 64 N C 0.507 175.990 175.510 -0.045 0.000 1.062 64 N CA 1.453 54.484 53.050 -0.031 0.000 0.704 64 N CB -1.352 37.117 38.487 -0.030 0.000 0.968 64 N HN 0.986 nan 8.380 nan 0.000 0.547 65 G N -1.238 107.534 108.800 -0.045 0.000 2.168 65 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.257 65 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.257 65 G C -0.013 174.832 174.900 -0.091 0.000 0.997 65 G CA 1.116 46.179 45.100 -0.062 0.000 0.708 65 G HN 0.571 nan 8.290 nan 0.000 0.520 66 K N -0.947 119.402 120.400 -0.085 0.000 2.385 66 K HA 0.653 4.972 4.320 -0.003 0.000 0.248 66 K C -0.830 175.708 176.600 -0.104 0.000 0.955 66 K CA -1.225 54.996 56.287 -0.109 0.000 0.816 66 K CB 2.308 34.750 32.500 -0.097 0.000 1.250 66 K HN 0.079 nan 8.250 nan 0.000 0.434 67 L N 2.588 123.728 121.223 -0.140 0.000 2.260 67 L HA 0.230 4.568 4.340 -0.003 0.000 0.289 67 L C -1.129 175.647 176.870 -0.157 0.000 1.057 67 L CA -0.231 54.514 54.840 -0.159 0.000 0.811 67 L CB 1.103 43.019 42.059 -0.238 0.000 1.184 67 L HN 0.293 nan 8.230 nan 0.000 0.429 68 V N 7.410 127.244 119.914 -0.133 0.000 2.311 68 V HA 0.414 4.532 4.120 -0.003 0.000 0.275 68 V C 0.201 176.187 176.094 -0.180 0.000 1.022 68 V CA -0.396 61.830 62.300 -0.123 0.000 0.830 68 V CB 0.942 32.726 31.823 -0.064 0.000 1.012 68 V HN 0.571 nan 8.190 nan 0.000 0.452 69 I N 4.734 125.117 120.570 -0.312 0.000 2.339 69 I HA 0.432 4.600 4.170 -0.003 0.000 0.290 69 I C 0.362 176.292 176.117 -0.312 0.000 0.994 69 I CA -0.590 60.418 61.300 -0.488 0.000 1.191 69 I CB 1.386 38.637 38.000 -1.249 0.000 1.343 69 I HN 0.604 nan 8.210 nan 0.000 0.458 70 N N 5.243 123.898 118.700 -0.074 0.000 2.716 70 N HA -0.214 4.524 4.740 -0.003 0.000 0.250 70 N C 0.948 176.474 175.510 0.028 0.000 1.033 70 N CA 1.332 54.393 53.050 0.018 0.000 0.727 70 N CB -0.931 37.613 38.487 0.096 0.000 0.950 70 N HN 1.161 nan 8.380 nan 0.000 0.541 71 G N -1.369 107.432 108.800 0.001 0.000 2.205 71 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.261 71 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.261 71 G C -0.058 174.859 174.900 0.027 0.000 0.980 71 G CA 0.310 45.418 45.100 0.014 0.000 0.632 71 G HN 0.509 nan 8.290 nan 0.000 0.533 72 N N 2.504 121.235 118.700 0.052 0.000 2.414 72 N HA 0.391 5.129 4.740 -0.003 0.000 0.256 72 N C -2.699 172.835 175.510 0.040 0.000 1.029 72 N CA -0.993 52.116 53.050 0.098 0.000 0.948 72 N CB 1.915 40.575 38.487 0.287 0.000 1.102 72 N HN 0.256 nan 8.380 nan 0.000 0.496 73 P HA 0.271 nan 4.420 nan 0.000 0.276 73 P C -0.365 176.923 177.300 -0.020 0.000 1.235 73 P CA -0.037 63.049 63.100 -0.022 0.000 0.772 73 P CB 1.054 32.739 31.700 -0.025 0.000 0.871 74 I N 2.343 122.876 120.570 -0.061 0.000 2.406 74 I HA 0.204 4.372 4.170 -0.003 0.000 0.290 74 I C 0.647 176.678 176.117 -0.143 0.000 0.999 74 I CA -0.587 60.670 61.300 -0.073 0.000 1.124 74 I CB 1.852 39.801 38.000 -0.085 0.000 1.289 74 I HN 0.143 nan 8.210 nan 0.000 0.441 75 T N 6.543 120.998 114.554 -0.166 0.000 2.870 75 T HA 0.320 4.669 4.350 -0.003 0.000 0.300 75 T C 0.097 174.521 174.700 -0.459 0.000 0.989 75 T CA -0.043 61.863 62.100 -0.323 0.000 1.139 75 T CB 0.275 68.918 68.868 -0.375 0.000 0.920 75 T HN 0.160 nan 8.240 nan 0.000 0.537 76 I N 4.122 124.393 120.570 -0.497 0.000 2.377 76 I HA 0.448 4.616 4.170 -0.003 0.000 0.293 76 I C -0.346 175.439 176.117 -0.552 0.000 0.987 76 I CA -0.826 60.215 61.300 -0.432 0.000 1.185 76 I CB 0.889 38.733 38.000 -0.259 0.000 1.341 76 I HN 0.479 nan 8.210 nan 0.000 0.455 77 F N 4.112 123.974 119.950 -0.147 0.000 2.538 77 F HA 0.455 4.980 4.527 -0.003 0.000 0.325 77 F C 1.005 176.722 175.800 -0.138 0.000 1.066 77 F CA -0.567 57.327 58.000 -0.176 0.000 0.946 77 F CB 1.469 40.289 39.000 -0.300 0.000 1.199 77 F HN 0.337 nan 8.300 nan 0.000 0.473 78 Q N 0.743 120.598 119.800 0.091 0.000 2.115 78 Q HA 0.158 4.496 4.340 -0.003 0.000 0.249 78 Q C -0.627 175.342 176.000 -0.051 0.000 0.830 78 Q CA -0.123 55.678 55.803 -0.004 0.000 1.104 78 Q CB 0.873 29.600 28.738 -0.018 0.000 1.207 78 Q HN 0.551 nan 8.270 nan 0.000 0.464 79 E N 0.784 120.950 120.200 -0.057 0.000 2.331 79 E HA 0.160 4.508 4.350 -0.003 0.000 0.272 79 E C 0.835 177.387 176.600 -0.079 0.000 1.036 79 E CA -0.015 56.325 56.400 -0.099 0.000 0.864 79 E CB 1.105 30.700 29.700 -0.176 0.000 1.035 79 E HN 0.178 nan 8.360 nan 0.000 0.408 80 R N 0.858 121.313 120.500 -0.074 0.000 2.189 80 R HA 0.012 4.350 4.340 -0.003 0.000 0.203 80 R C 0.210 176.538 176.300 0.047 0.000 1.012 80 R CA 0.245 56.333 56.100 -0.020 0.000 1.015 80 R CB 0.275 30.557 30.300 -0.029 0.000 0.938 80 R HN 0.297 nan 8.270 nan 0.000 0.472 81 D N 0.973 121.351 120.400 -0.037 0.000 2.373 81 D HA 0.149 4.787 4.640 -0.003 0.000 0.227 81 D C -1.926 174.253 176.300 -0.203 0.000 1.091 81 D CA -2.748 51.195 54.000 -0.095 0.000 0.840 81 D CB 1.763 42.515 40.800 -0.080 0.000 1.060 81 D HN -0.246 nan 8.370 nan 0.000 0.502 82 P HA -0.210 nan 4.420 nan 0.000 0.216 82 P C 1.268 178.373 177.300 -0.326 0.000 1.157 82 P CA 1.627 64.448 63.100 -0.466 0.000 0.880 82 P CB 0.073 31.175 31.700 -0.997 0.000 0.791 83 S N -1.416 114.113 115.700 -0.284 0.000 2.469 83 S HA -0.108 4.360 4.470 -0.003 0.000 0.238 83 S C 1.651 176.150 174.600 -0.168 0.000 0.998 83 S CA 0.940 59.032 58.200 -0.181 0.000 0.957 83 S CB -0.773 62.342 63.200 -0.142 0.000 0.764 83 S HN 0.094 nan 8.310 nan 0.000 0.514 84 K N 1.033 121.311 120.400 -0.204 0.000 2.314 84 K HA 0.320 4.638 4.320 -0.003 0.000 0.198 84 K C 0.675 177.063 176.600 -0.354 0.000 1.045 84 K CA -0.024 56.131 56.287 -0.219 0.000 0.988 84 K CB -0.382 32.010 32.500 -0.179 0.000 0.783 84 K HN 0.503 nan 8.250 nan 0.000 0.484 85 I N 3.110 123.381 120.570 -0.498 0.000 2.668 85 I HA -0.084 4.084 4.170 -0.003 0.000 0.285 85 I C 0.687 176.217 176.117 -0.978 0.000 1.168 85 I CA 0.275 60.986 61.300 -0.981 0.000 1.424 85 I CB 0.248 37.473 38.000 -1.291 0.000 1.377 85 I HN -0.276 nan 8.210 nan 0.000 0.560 86 K N 6.893 126.595 120.400 -1.162 0.000 2.502 86 K HA 0.053 4.371 4.320 -0.003 0.000 0.244 86 K C 0.418 176.801 176.600 -0.361 0.000 1.249 86 K CA 0.048 55.989 56.287 -0.577 0.000 1.193 86 K CB -0.134 32.197 32.500 -0.282 0.000 1.674 86 K HN 0.670 nan 8.250 nan 0.000 0.302 87 W N 0.429 121.624 121.300 -0.175 0.000 2.358 87 W HA -0.171 4.487 4.660 -0.002 0.000 0.303 87 W C 2.188 178.732 176.519 0.043 0.000 1.208 87 W CA 0.876 58.217 57.345 -0.007 0.000 1.274 87 W CB -0.265 29.191 29.460 -0.008 0.000 1.138 87 W HN 0.526 nan 8.180 nan 0.000 0.515 88 G N 0.549 109.490 108.800 0.234 0.000 2.446 88 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.217 88 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.217 88 G C 1.106 176.081 174.900 0.126 0.000 1.168 88 G CA 1.574 46.763 45.100 0.148 0.000 0.771 88 G HN 0.138 nan 8.290 nan 0.000 0.551 89 D N 1.094 121.566 120.400 0.119 0.000 2.144 89 D HA -0.042 4.596 4.640 -0.003 0.000 0.199 89 D C 2.684 179.066 176.300 0.137 0.000 0.984 89 D CA 1.216 55.282 54.000 0.111 0.000 0.834 89 D CB -0.377 40.487 40.800 0.108 0.000 0.955 89 D HN 0.350 nan 8.370 nan 0.000 0.465 90 A N -0.078 122.874 122.820 0.220 0.000 2.167 90 A HA 0.324 4.643 4.320 -0.003 0.000 0.214 90 A C 1.813 179.486 177.584 0.149 0.000 1.151 90 A CA 1.253 53.411 52.037 0.201 0.000 0.735 90 A CB -0.278 18.926 19.000 0.339 0.000 0.802 90 A HN 0.280 nan 8.150 nan 0.000 0.467 91 G N -1.958 106.927 108.800 0.142 0.000 2.137 91 G HA2 0.094 4.053 3.960 -0.003 0.000 0.237 91 G HA3 0.094 4.053 3.960 -0.003 0.000 0.237 91 G C 0.285 175.228 174.900 0.072 0.000 1.002 91 G CA 0.302 45.452 45.100 0.083 0.000 0.702 91 G HN 1.586 nan 8.290 nan 0.000 0.515 92 A N -0.271 122.635 122.820 0.143 0.000 2.354 92 A HA 0.714 5.032 4.320 -0.003 0.000 0.281 92 A C 0.967 178.548 177.584 -0.005 0.000 1.174 92 A CA 0.873 52.952 52.037 0.068 0.000 0.828 92 A CB 0.564 19.656 19.000 0.153 0.000 1.099 92 A HN 0.509 nan 8.150 nan 0.000 0.516 93 E N 1.806 121.953 120.200 -0.088 0.000 2.075 93 E HA 0.016 4.364 4.350 -0.003 0.000 0.190 93 E C -0.570 176.057 176.600 0.045 0.000 0.969 93 E CA 0.633 56.983 56.400 -0.083 0.000 0.815 93 E CB 0.087 29.643 29.700 -0.239 0.000 0.776 93 E HN 0.723 nan 8.360 nan 0.000 0.457 94 Y N -0.072 120.122 120.300 -0.177 0.000 2.420 94 Y HA 0.448 4.997 4.550 -0.002 0.000 0.334 94 Y C -0.196 175.482 175.900 -0.370 0.000 1.094 94 Y CA -1.591 56.375 58.100 -0.223 0.000 1.126 94 Y CB 1.650 40.002 38.460 -0.180 0.000 1.217 94 Y HN -0.284 nan 8.280 nan 0.000 0.462 95 V N 3.339 123.081 119.914 -0.285 0.000 2.531 95 V HA 0.372 4.491 4.120 -0.003 0.000 0.301 95 V C -0.649 175.223 176.094 -0.369 0.000 1.034 95 V CA -1.035 60.907 62.300 -0.596 0.000 0.865 95 V CB 1.986 33.164 31.823 -1.075 0.000 0.995 95 V HN 0.481 nan 8.190 nan 0.000 0.424 96 V N 3.762 123.507 119.914 -0.282 0.000 2.368 96 V HA 0.291 4.409 4.120 -0.003 0.000 0.266 96 V C 0.268 176.326 176.094 -0.059 0.000 1.045 96 V CA -0.418 61.814 62.300 -0.114 0.000 0.899 96 V CB 1.281 33.083 31.823 -0.035 0.000 1.006 96 V HN 0.904 nan 8.190 nan 0.000 0.470 97 E N 4.331 124.537 120.200 0.010 0.000 1.941 97 E HA 0.213 4.562 4.350 -0.003 0.000 0.275 97 E C 0.546 177.261 176.600 0.192 0.000 1.113 97 E CA -0.093 56.399 56.400 0.153 0.000 0.878 97 E CB 0.510 30.354 29.700 0.239 0.000 1.070 97 E HN 0.690 nan 8.360 nan 0.000 0.399 98 S N 1.492 117.317 115.700 0.209 0.000 2.668 98 S HA 0.069 4.537 4.470 -0.003 0.000 0.244 98 S C 0.882 175.597 174.600 0.192 0.000 1.140 98 S CA 0.019 58.334 58.200 0.191 0.000 1.134 98 S CB -0.071 63.237 63.200 0.179 0.000 0.954 98 S HN 0.404 nan 8.310 nan 0.000 0.490 99 T N -2.879 111.803 114.554 0.213 0.000 3.037 99 T HA 0.434 4.782 4.350 -0.003 0.000 0.252 99 T C 1.746 176.476 174.700 0.050 0.000 1.073 99 T CA 0.842 63.040 62.100 0.163 0.000 1.091 99 T CB -0.446 68.544 68.868 0.203 0.000 0.935 99 T HN 1.413 nan 8.240 nan 0.000 0.488 100 G N 0.374 109.197 108.800 0.039 0.000 2.143 100 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.249 100 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.249 100 G C 0.656 175.496 174.900 -0.101 0.000 0.981 100 G CA 0.256 45.350 45.100 -0.010 0.000 0.665 100 G HN 0.723 nan 8.290 nan 0.000 0.528 101 V N -0.986 118.772 119.914 -0.259 0.000 3.556 101 V HA 0.415 4.534 4.120 -0.003 0.000 0.287 101 V C 0.282 175.984 176.094 -0.654 0.000 1.422 101 V CA 0.565 62.548 62.300 -0.529 0.000 1.038 101 V CB 0.018 31.355 31.823 -0.809 0.000 0.850 101 V HN 0.277 nan 8.190 nan 0.000 0.437 102 F N 0.605 120.613 119.950 0.097 0.000 2.564 102 F HA 0.306 4.832 4.527 -0.002 0.000 0.329 102 F C 1.428 177.282 175.800 0.090 0.000 1.458 102 F CA -0.392 57.661 58.000 0.088 0.000 1.117 102 F CB 0.203 39.265 39.000 0.103 0.000 1.383 102 F HN 0.014 nan 8.300 nan 0.000 0.571 103 T N -3.997 110.660 114.554 0.172 0.000 3.081 103 T HA 0.045 4.394 4.350 -0.003 0.000 0.250 103 T C 0.913 175.683 174.700 0.116 0.000 1.100 103 T CA 0.408 62.588 62.100 0.133 0.000 1.038 103 T CB -0.421 68.494 68.868 0.079 0.000 0.962 103 T HN 0.317 nan 8.240 nan 0.000 0.516 104 T N -0.542 114.084 114.554 0.121 0.000 2.913 104 T HA 0.452 4.801 4.350 -0.003 0.000 0.287 104 T C 1.211 175.968 174.700 0.095 0.000 1.008 104 T CA -0.749 61.406 62.100 0.092 0.000 1.067 104 T CB 1.453 70.368 68.868 0.080 0.000 0.996 104 T HN 0.123 nan 8.240 nan 0.000 0.513 105 M N 0.624 120.268 119.600 0.074 0.000 2.195 105 M HA -0.125 4.354 4.480 -0.003 0.000 0.260 105 M C 2.258 178.595 176.300 0.061 0.000 1.066 105 M CA 1.933 57.274 55.300 0.069 0.000 1.089 105 M CB -0.332 32.301 32.600 0.055 0.000 1.377 105 M HN 0.940 nan 8.290 nan 0.000 0.411 106 E N -0.066 120.167 120.200 0.055 0.000 2.046 106 E HA -0.200 4.148 4.350 -0.003 0.000 0.190 106 E C 1.820 178.441 176.600 0.036 0.000 0.982 106 E CA 1.212 57.636 56.400 0.041 0.000 0.800 106 E CB 0.040 29.762 29.700 0.037 0.000 0.756 106 E HN 0.558 nan 8.360 nan 0.000 0.449 107 K N 0.136 120.580 120.400 0.072 0.000 2.057 107 K HA -0.062 4.257 4.320 -0.003 0.000 0.206 107 K C 2.085 178.690 176.600 0.008 0.000 1.050 107 K CA 1.040 57.376 56.287 0.082 0.000 0.935 107 K CB -0.082 32.569 32.500 0.252 0.000 0.715 107 K HN 0.089 nan 8.250 nan 0.000 0.439 108 A N 1.042 123.921 122.820 0.098 0.000 2.119 108 A HA -0.019 4.300 4.320 -0.003 0.000 0.217 108 A C 2.217 179.843 177.584 0.070 0.000 1.153 108 A CA 1.432 53.544 52.037 0.125 0.000 0.692 108 A CB -0.696 18.418 19.000 0.189 0.000 0.799 108 A HN 0.414 nan 8.150 nan 0.000 0.458 109 G N -0.694 108.121 108.800 0.025 0.000 2.534 109 G HA2 0.122 4.080 3.960 -0.003 0.000 0.217 109 G HA3 0.122 4.080 3.960 -0.003 0.000 0.217 109 G C 1.550 176.436 174.900 -0.023 0.000 1.128 109 G CA 0.970 46.083 45.100 0.022 0.000 0.784 109 G HN 0.684 nan 8.290 nan 0.000 0.542 110 A N 0.765 123.506 122.820 -0.132 0.000 1.986 110 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 110 A C 2.092 179.593 177.584 -0.139 0.000 1.171 110 A CA 1.660 53.579 52.037 -0.196 0.000 0.640 110 A CB -0.700 18.080 19.000 -0.366 0.000 0.811 110 A HN 0.460 nan 8.150 nan 0.000 0.451 111 H N -0.229 118.864 119.070 0.037 0.000 2.456 111 H HA -0.048 4.506 4.556 -0.003 0.000 0.296 111 H C 1.941 177.354 175.328 0.143 0.000 1.079 111 H CA 1.451 57.600 56.048 0.168 0.000 1.322 111 H CB -0.307 29.511 29.762 0.093 0.000 1.388 111 H HN 0.477 nan 8.280 nan 0.000 0.538 112 L N 0.407 121.724 121.223 0.157 0.000 2.141 112 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 112 L C 2.430 179.354 176.870 0.090 0.000 1.094 112 L CA 0.963 55.867 54.840 0.107 0.000 0.763 112 L CB -0.380 41.717 42.059 0.063 0.000 0.908 112 L HN 0.243 nan 8.230 nan 0.000 0.437 113 Q N -0.147 119.689 119.800 0.060 0.000 2.226 113 Q HA -0.121 4.217 4.340 -0.003 0.000 0.204 113 Q C 2.197 178.220 176.000 0.037 0.000 0.975 113 Q CA 1.256 57.076 55.803 0.028 0.000 0.866 113 Q CB -0.250 28.480 28.738 -0.013 0.000 0.915 113 Q HN 0.600 nan 8.270 nan 0.000 0.440 114 G N -0.584 108.270 108.800 0.091 0.000 2.650 114 G HA2 0.145 4.103 3.960 -0.003 0.000 0.214 114 G HA3 0.145 4.103 3.960 -0.003 0.000 0.214 114 G C 0.869 175.844 174.900 0.126 0.000 1.136 114 G CA 0.489 45.631 45.100 0.070 0.000 0.789 114 G HN 0.483 nan 8.290 nan 0.000 0.536 115 G N -1.699 107.193 108.800 0.154 0.000 2.205 115 G HA2 0.219 4.177 3.960 -0.003 0.000 0.180 115 G HA3 0.219 4.177 3.960 -0.003 0.000 0.180 115 G C 0.408 175.395 174.900 0.145 0.000 1.004 115 G CA 0.096 45.275 45.100 0.131 0.000 0.670 115 G HN 1.128 nan 8.290 nan 0.000 0.496 116 A N -0.188 122.733 122.820 0.169 0.000 2.351 116 A HA 0.761 5.079 4.320 -0.003 0.000 0.257 116 A C 1.151 178.772 177.584 0.061 0.000 1.087 116 A CA 0.928 53.003 52.037 0.064 0.000 0.798 116 A CB 0.642 19.595 19.000 -0.079 0.000 1.033 116 A HN 0.170 nan 8.150 nan 0.000 0.488 117 K N -0.027 120.412 120.400 0.066 0.000 2.276 117 K HA 0.185 4.503 4.320 -0.003 0.000 0.198 117 K C 0.470 177.117 176.600 0.079 0.000 1.052 117 K CA 1.070 57.409 56.287 0.087 0.000 0.984 117 K CB 0.311 32.881 32.500 0.117 0.000 0.836 117 K HN 0.706 nan 8.250 nan 0.000 0.490 118 R N -0.511 120.031 120.500 0.069 0.000 2.740 118 R HA 0.552 4.891 4.340 -0.003 0.000 0.273 118 R C -1.459 174.771 176.300 -0.116 0.000 0.998 118 R CA -0.859 55.208 56.100 -0.055 0.000 0.900 118 R CB 2.549 32.694 30.300 -0.259 0.000 1.223 118 R HN -0.261 nan 8.270 nan 0.000 0.466 119 V N 2.923 122.770 119.914 -0.113 0.000 2.577 119 V HA 0.469 4.588 4.120 -0.003 0.000 0.303 119 V C -0.914 175.129 176.094 -0.085 0.000 1.042 119 V CA -0.794 61.445 62.300 -0.101 0.000 0.872 119 V CB 1.960 33.787 31.823 0.008 0.000 0.998 119 V HN 0.518 nan 8.190 nan 0.000 0.423 120 I N 5.433 125.943 120.570 -0.101 0.000 2.354 120 I HA 0.445 4.614 4.170 -0.003 0.000 0.286 120 I C -0.052 176.078 176.117 0.022 0.000 1.007 120 I CA -0.084 61.182 61.300 -0.057 0.000 1.167 120 I CB 1.415 39.346 38.000 -0.116 0.000 1.320 120 I HN 0.413 nan 8.210 nan 0.000 0.458 121 I N 5.004 125.622 120.570 0.080 0.000 2.396 121 I HA 0.096 4.265 4.170 -0.003 0.000 0.289 121 I C 1.009 177.222 176.117 0.161 0.000 1.056 121 I CA -0.036 61.341 61.300 0.128 0.000 1.365 121 I CB 0.929 39.011 38.000 0.137 0.000 1.407 121 I HN 0.702 nan 8.210 nan 0.000 0.509 122 S N 5.117 120.932 115.700 0.191 0.000 2.871 122 S HA 0.592 5.060 4.470 -0.003 0.000 0.254 122 S C 0.137 174.903 174.600 0.277 0.000 1.088 122 S CA -0.290 58.102 58.200 0.321 0.000 1.166 122 S CB -0.265 63.130 63.200 0.324 0.000 0.826 122 S HN 0.748 nan 8.310 nan 0.000 0.471 123 A N 0.759 123.698 122.820 0.197 0.000 2.564 123 A HA 0.809 5.128 4.320 -0.003 0.000 0.291 123 A C -3.331 174.311 177.584 0.096 0.000 1.102 123 A CA -1.672 50.416 52.037 0.086 0.000 0.660 123 A CB 0.166 19.192 19.000 0.043 0.000 1.283 123 A HN 0.309 nan 8.150 nan 0.000 0.430 124 P HA 0.395 nan 4.420 nan 0.000 0.272 124 P C -0.445 176.884 177.300 0.048 0.000 1.230 124 P CA 0.012 63.140 63.100 0.047 0.000 0.788 124 P CB 1.050 32.761 31.700 0.017 0.000 0.949 125 S N 0.219 115.945 115.700 0.044 0.000 2.548 125 S HA 0.590 5.058 4.470 -0.003 0.000 0.286 125 S C 0.875 175.491 174.600 0.027 0.000 1.098 125 S CA -0.244 57.983 58.200 0.046 0.000 0.930 125 S CB 1.043 64.282 63.200 0.064 0.000 1.070 125 S HN 0.342 nan 8.310 nan 0.000 0.480 126 A N 2.630 125.466 122.820 0.027 0.000 1.969 126 A HA 0.009 4.327 4.320 -0.003 0.000 0.218 126 A C 1.244 178.836 177.584 0.013 0.000 1.169 126 A CA 2.113 54.160 52.037 0.016 0.000 0.635 126 A CB -0.538 18.473 19.000 0.017 0.000 0.810 126 A HN 0.918 nan 8.150 nan 0.000 0.445 127 D N -1.800 118.614 120.400 0.023 0.000 2.415 127 D HA 0.376 5.014 4.640 -0.003 0.000 0.269 127 D C 0.771 177.086 176.300 0.026 0.000 1.099 127 D CA 0.394 54.406 54.000 0.020 0.000 0.865 127 D CB -0.696 40.119 40.800 0.024 0.000 1.359 127 D HN 0.328 nan 8.370 nan 0.000 0.506 128 A N 1.319 124.165 122.820 0.043 0.000 2.462 128 A HA 0.478 4.796 4.320 -0.003 0.000 0.243 128 A C -2.309 175.300 177.584 0.041 0.000 1.076 128 A CA -0.863 51.210 52.037 0.061 0.000 0.773 128 A CB -0.256 18.796 19.000 0.087 0.000 1.010 128 A HN 0.016 nan 8.150 nan 0.000 0.493 129 P HA 0.118 nan 4.420 nan 0.000 0.263 129 P C -0.420 176.797 177.300 -0.139 0.000 1.195 129 P CA 0.694 63.760 63.100 -0.056 0.000 0.762 129 P CB 0.328 32.073 31.700 0.076 0.000 0.799 130 M N 3.510 122.922 119.600 -0.314 0.000 2.318 130 M HA 0.465 4.943 4.480 -0.003 0.000 0.347 130 M C -0.411 175.545 176.300 -0.573 0.000 1.175 130 M CA -0.064 55.096 55.300 -0.234 0.000 1.075 130 M CB 0.722 33.259 32.600 -0.105 0.000 1.614 130 M HN 0.202 nan 8.290 nan 0.000 0.456 131 F N 0.530 120.511 119.950 0.052 0.000 2.588 131 F HA 0.716 5.242 4.527 -0.002 0.000 0.314 131 F C -0.521 175.298 175.800 0.032 0.000 1.069 131 F CA -0.957 57.073 58.000 0.050 0.000 0.931 131 F CB 1.908 40.943 39.000 0.058 0.000 1.260 131 F HN 0.130 nan 8.300 nan 0.000 0.465 132 V N 3.470 123.514 119.914 0.216 0.000 2.524 132 V HA 0.263 4.381 4.120 -0.003 0.000 0.297 132 V C -0.231 175.920 176.094 0.096 0.000 1.035 132 V CA -0.928 61.441 62.300 0.115 0.000 0.867 132 V CB 1.641 33.510 31.823 0.077 0.000 1.004 132 V HN 0.629 nan 8.190 nan 0.000 0.426 133 M N 3.169 122.760 119.600 -0.015 0.000 2.261 133 M HA 0.187 4.665 4.480 -0.003 0.000 0.350 133 M C 1.485 177.743 176.300 -0.070 0.000 1.343 133 M CA 1.642 56.835 55.300 -0.178 0.000 1.003 133 M CB -0.443 32.005 32.600 -0.255 0.000 1.848 133 M HN 1.163 nan 8.290 nan 0.000 0.456 134 G N 2.819 111.605 108.800 -0.024 0.000 2.179 134 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.260 134 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.260 134 G C 0.518 175.501 174.900 0.139 0.000 0.977 134 G CA 0.365 45.524 45.100 0.099 0.000 0.641 134 G HN 0.559 nan 8.290 nan 0.000 0.533 135 V N 0.184 120.196 119.914 0.164 0.000 3.058 135 V HA 0.247 4.366 4.120 -0.003 0.000 0.233 135 V C 1.339 177.498 176.094 0.109 0.000 1.255 135 V CA 1.577 63.942 62.300 0.108 0.000 1.267 135 V CB 0.447 32.315 31.823 0.074 0.000 1.049 135 V HN 0.731 nan 8.190 nan 0.000 0.486 136 N N -0.076 118.723 118.700 0.166 0.000 2.361 136 N HA -0.038 4.700 4.740 -0.003 0.000 0.253 136 N C 1.164 176.839 175.510 0.275 0.000 1.413 136 N CA 0.175 53.315 53.050 0.150 0.000 0.821 136 N CB -0.638 37.911 38.487 0.103 0.000 1.380 136 N HN 0.635 nan 8.380 nan 0.000 0.493 137 H N 0.443 119.583 119.070 0.118 0.000 2.457 137 H HA 0.123 4.678 4.556 -0.003 0.000 0.294 137 H C 0.550 175.890 175.328 0.020 0.000 1.064 137 H CA 0.862 56.929 56.048 0.032 0.000 1.330 137 H CB 0.016 29.623 29.762 -0.260 0.000 1.395 137 H HN 0.069 nan 8.280 nan 0.000 0.541 138 E N 1.704 121.568 120.200 -0.561 0.000 2.209 138 E HA -0.113 4.235 4.350 -0.003 0.000 0.196 138 E C 1.571 178.190 176.600 0.031 0.000 0.993 138 E CA 0.621 56.855 56.400 -0.277 0.000 0.819 138 E CB -0.103 29.431 29.700 -0.276 0.000 0.745 138 E HN 0.617 nan 8.360 nan 0.000 0.477 139 K N 0.208 120.685 120.400 0.128 0.000 2.551 139 K HA -0.047 4.271 4.320 -0.003 0.000 0.192 139 K C 0.468 177.251 176.600 0.305 0.000 1.027 139 K CA -0.159 56.256 56.287 0.212 0.000 1.059 139 K CB -0.100 32.542 32.500 0.237 0.000 0.831 139 K HN 0.095 nan 8.250 nan 0.000 0.508 140 Y N 2.145 122.492 120.300 0.078 0.000 2.299 140 Y HA 0.125 4.674 4.550 -0.003 0.000 0.326 140 Y C -0.399 175.470 175.900 -0.051 0.000 1.164 140 Y CA -0.933 57.080 58.100 -0.144 0.000 1.234 140 Y CB 0.733 38.888 38.460 -0.508 0.000 1.219 140 Y HN 0.128 nan 8.280 nan 0.000 0.497 141 D N 1.742 121.495 120.400 -1.078 0.000 2.570 141 D HA 0.232 4.870 4.640 -0.003 0.000 0.244 141 D C -0.395 175.329 176.300 -0.960 0.000 1.178 141 D CA -0.781 52.746 54.000 -0.788 0.000 0.881 141 D CB 0.738 41.347 40.800 -0.319 0.000 1.453 141 D HN 0.449 nan 8.370 nan 0.000 0.447 142 N N -0.163 118.254 118.700 -0.471 0.000 2.513 142 N HA -0.145 4.594 4.740 -0.003 0.000 0.187 142 N C 1.392 176.797 175.510 -0.176 0.000 1.056 142 N CA 1.192 54.091 53.050 -0.251 0.000 0.907 142 N CB -0.244 38.181 38.487 -0.105 0.000 0.954 142 N HN 0.598 nan 8.380 nan 0.000 0.445 143 S N -0.028 115.559 115.700 -0.187 0.000 2.561 143 S HA 0.048 4.516 4.470 -0.003 0.000 0.225 143 S C 0.750 175.304 174.600 -0.076 0.000 0.977 143 S CA -0.121 58.019 58.200 -0.100 0.000 0.926 143 S CB -0.253 62.900 63.200 -0.078 0.000 0.769 143 S HN 0.156 nan 8.310 nan 0.000 0.533 144 L N 1.481 122.631 121.223 -0.121 0.000 2.260 144 L HA 0.459 4.798 4.340 -0.003 0.000 0.289 144 L C 0.886 177.778 176.870 0.037 0.000 1.057 144 L CA -0.675 54.155 54.840 -0.017 0.000 0.811 144 L CB 1.220 43.290 42.059 0.019 0.000 1.184 144 L HN -0.006 nan 8.230 nan 0.000 0.429 145 K N 2.861 123.284 120.400 0.039 0.000 2.276 145 K HA 0.351 4.670 4.320 -0.003 0.000 0.198 145 K C 0.075 176.693 176.600 0.031 0.000 1.052 145 K CA 0.767 57.073 56.287 0.031 0.000 0.984 145 K CB 0.410 32.928 32.500 0.029 0.000 0.836 145 K HN 0.418 nan 8.250 nan 0.000 0.490 146 I N 2.341 122.946 120.570 0.059 0.000 2.439 146 I HA 0.356 4.524 4.170 -0.003 0.000 0.285 146 I C -0.548 175.637 176.117 0.113 0.000 1.021 146 I CA -0.887 60.454 61.300 0.068 0.000 1.091 146 I CB 1.423 39.466 38.000 0.071 0.000 1.242 146 I HN -0.039 nan 8.210 nan 0.000 0.439 147 I N 1.916 122.555 120.570 0.115 0.000 3.239 147 I HA 0.778 4.947 4.170 -0.003 0.000 0.314 147 I C -0.653 175.566 176.117 0.171 0.000 1.126 147 I CA -0.657 60.768 61.300 0.209 0.000 0.973 147 I CB 2.374 40.546 38.000 0.287 0.000 1.252 147 I HN 0.451 nan 8.210 nan 0.000 0.463 148 S N 0.988 116.824 115.700 0.227 0.000 2.526 148 S HA 0.368 4.836 4.470 -0.003 0.000 0.293 148 S C -0.278 174.449 174.600 0.212 0.000 1.092 148 S CA -0.786 57.520 58.200 0.175 0.000 0.980 148 S CB 1.457 64.733 63.200 0.126 0.000 1.048 148 S HN 0.862 nan 8.310 nan 0.000 0.483 149 N N 2.507 121.317 118.700 0.183 0.000 2.295 149 N HA 0.354 5.093 4.740 -0.003 0.000 0.221 149 N C 0.592 176.246 175.510 0.241 0.000 1.129 149 N CA 0.429 53.576 53.050 0.162 0.000 0.836 149 N CB -0.081 38.413 38.487 0.011 0.000 1.040 149 N HN 0.924 nan 8.380 nan 0.000 0.494 150 A N 0.381 123.326 122.820 0.208 0.000 6.088 150 A HA -0.230 4.088 4.320 -0.003 0.000 0.261 150 A C 0.133 177.851 177.584 0.224 0.000 2.138 150 A CA 0.647 52.788 52.037 0.173 0.000 0.708 150 A CB -1.854 17.228 19.000 0.136 0.000 1.068 150 A HN 0.592 nan 8.150 nan 0.000 0.364 151 S N -1.528 114.255 115.700 0.139 0.000 2.664 151 S HA 0.540 5.009 4.470 -0.003 0.000 0.304 151 S C 1.418 176.046 174.600 0.046 0.000 1.099 151 S CA 0.297 58.497 58.200 -0.000 0.000 1.003 151 S CB 1.006 64.194 63.200 -0.021 0.000 1.092 151 S HN 2.395 nan 8.310 nan 0.000 0.525 152 C N 0.491 119.720 119.300 -0.118 0.000 2.398 152 C HA -0.058 4.401 4.460 -0.003 0.000 0.276 152 C C 2.546 177.664 174.990 0.212 0.000 1.222 152 C CA 1.470 60.585 59.018 0.161 0.000 1.746 152 C CB -2.365 25.519 27.740 0.240 0.000 2.039 152 C HN 0.918 nan 8.230 nan 0.000 0.470 153 T N 1.047 115.703 114.554 0.170 0.000 2.788 153 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 153 T C 1.818 176.445 174.700 -0.121 0.000 1.044 153 T CA 2.235 64.320 62.100 -0.025 0.000 1.139 153 T CB -0.668 68.262 68.868 0.103 0.000 0.867 153 T HN 0.716 nan 8.240 nan 0.000 0.454 154 T N 2.099 116.641 114.554 -0.020 0.000 2.867 154 T HA -0.055 4.293 4.350 -0.003 0.000 0.268 154 T C 1.877 176.570 174.700 -0.012 0.000 1.057 154 T CA 1.023 63.114 62.100 -0.015 0.000 1.136 154 T CB -0.397 68.483 68.868 0.021 0.000 0.874 154 T HN 0.369 nan 8.240 nan 0.000 0.466 155 N N -0.074 118.648 118.700 0.037 0.000 2.453 155 N HA -0.007 4.732 4.740 -0.003 0.000 0.183 155 N C 1.794 177.285 175.510 -0.032 0.000 1.041 155 N CA 0.372 53.453 53.050 0.051 0.000 0.900 155 N CB -0.203 38.378 38.487 0.157 0.000 0.961 155 N HN 0.398 nan 8.380 nan 0.000 0.443 156 C N -0.835 118.352 119.300 -0.188 0.000 2.538 156 C HA 0.239 4.697 4.460 -0.003 0.000 0.281 156 C C 2.330 177.213 174.990 -0.177 0.000 1.320 156 C CA -0.101 58.734 59.018 -0.304 0.000 1.714 156 C CB -1.000 26.185 27.740 -0.925 0.000 2.095 156 C HN 0.409 nan 8.230 nan 0.000 0.497 157 L N 2.325 123.446 121.223 -0.169 0.000 2.005 157 L HA 0.146 4.484 4.340 -0.003 0.000 0.207 157 L C 2.710 179.560 176.870 -0.034 0.000 1.072 157 L CA 2.600 57.388 54.840 -0.086 0.000 0.744 157 L CB -1.199 40.813 42.059 -0.078 0.000 0.895 157 L HN 0.399 nan 8.230 nan 0.000 0.433 158 A N 0.145 122.949 122.820 -0.027 0.000 1.869 158 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 158 A C 0.177 177.769 177.584 0.013 0.000 1.203 158 A CA 2.439 54.473 52.037 -0.005 0.000 0.638 158 A CB -2.235 16.767 19.000 0.004 0.000 0.831 158 A HN 0.440 nan 8.150 nan 0.000 0.450 159 P HA -0.163 nan 4.420 nan 0.000 0.215 159 P C 1.729 179.051 177.300 0.037 0.000 1.157 159 P CA 1.219 64.339 63.100 0.034 0.000 0.874 159 P CB -0.113 31.613 31.700 0.044 0.000 0.790 160 L N -0.396 120.852 121.223 0.040 0.000 2.017 160 L HA -0.088 4.251 4.340 -0.003 0.000 0.208 160 L C 2.224 179.127 176.870 0.055 0.000 1.073 160 L CA 2.136 57.011 54.840 0.058 0.000 0.745 160 L CB -1.607 40.506 42.059 0.089 0.000 0.894 160 L HN -0.120 nan 8.230 nan 0.000 0.432 161 A N -0.374 122.473 122.820 0.046 0.000 1.902 161 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 161 A C 2.438 180.066 177.584 0.074 0.000 1.181 161 A CA 2.036 54.105 52.037 0.054 0.000 0.623 161 A CB -0.683 18.328 19.000 0.017 0.000 0.818 161 A HN 0.559 nan 8.150 nan 0.000 0.443 162 K N -0.176 120.256 120.400 0.053 0.000 2.001 162 K HA -0.152 4.167 4.320 -0.003 0.000 0.214 162 K C 1.808 178.440 176.600 0.052 0.000 1.050 162 K CA 2.077 58.402 56.287 0.063 0.000 0.934 162 K CB -0.458 32.066 32.500 0.041 0.000 0.718 162 K HN 0.194 nan 8.250 nan 0.000 0.443 163 V N 1.874 121.799 119.914 0.018 0.000 2.287 163 V HA -0.286 3.833 4.120 -0.003 0.000 0.248 163 V C 2.466 178.537 176.094 -0.038 0.000 1.053 163 V CA 1.595 63.877 62.300 -0.031 0.000 1.027 163 V CB -0.468 31.327 31.823 -0.046 0.000 0.646 163 V HN 0.384 nan 8.190 nan 0.000 0.447 164 I N -0.230 120.370 120.570 0.050 0.000 2.315 164 I HA -0.200 3.969 4.170 -0.003 0.000 0.248 164 I C 2.396 178.605 176.117 0.153 0.000 1.117 164 I CA 2.019 63.412 61.300 0.155 0.000 1.404 164 I CB -1.342 36.777 38.000 0.198 0.000 1.071 164 I HN 0.452 nan 8.210 nan 0.000 0.419 165 H N 1.439 120.525 119.070 0.027 0.000 2.333 165 H HA -0.119 4.435 4.556 -0.003 0.000 0.302 165 H C 1.733 177.034 175.328 -0.046 0.000 1.075 165 H CA 1.770 57.828 56.048 0.017 0.000 1.348 165 H CB -0.000 29.770 29.762 0.015 0.000 1.393 165 H HN 0.161 nan 8.280 nan 0.000 0.509 166 D N -0.271 120.065 120.400 -0.106 0.000 2.182 166 D HA -0.151 4.488 4.640 -0.003 0.000 0.201 166 D C 1.559 177.676 176.300 -0.305 0.000 0.986 166 D CA 0.945 54.825 54.000 -0.200 0.000 0.847 166 D CB -0.103 40.627 40.800 -0.117 0.000 0.942 166 D HN 0.483 nan 8.370 nan 0.000 0.467 167 N N -1.135 117.304 118.700 -0.435 0.000 2.409 167 N HA 0.012 4.750 4.740 -0.003 0.000 0.174 167 N C 0.643 175.581 175.510 -0.953 0.000 1.037 167 N CA 0.442 53.015 53.050 -0.795 0.000 0.898 167 N CB 0.468 38.240 38.487 -1.192 0.000 1.010 167 N HN 0.172 nan 8.380 nan 0.000 0.445 168 F N -0.486 119.433 119.950 -0.052 0.000 2.880 168 F HA 0.358 4.883 4.527 -0.003 0.000 0.346 168 F C 0.860 176.649 175.800 -0.018 0.000 1.054 168 F CA -0.161 57.830 58.000 -0.016 0.000 1.151 168 F CB 0.246 39.261 39.000 0.025 0.000 1.066 168 F HN -0.188 nan 8.300 nan 0.000 0.566 169 G N 2.402 111.222 108.800 0.034 0.000 3.285 169 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.685 169 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.685 169 G C -0.722 174.336 174.900 0.263 0.000 0.938 169 G CA -0.828 44.274 45.100 0.004 0.000 0.778 169 G HN 0.221 nan 8.290 nan 0.000 0.515 170 I N 3.178 124.051 120.570 0.505 0.000 2.304 170 I HA 0.159 4.328 4.170 -0.003 0.000 0.291 170 I C 1.743 177.978 176.117 0.196 0.000 1.018 170 I CA -0.873 60.600 61.300 0.288 0.000 1.260 170 I CB 1.349 39.468 38.000 0.198 0.000 1.390 170 I HN 0.351 nan 8.210 nan 0.000 0.475 171 V N 5.589 125.590 119.914 0.145 0.000 2.323 171 V HA -0.095 4.024 4.120 -0.003 0.000 0.244 171 V C 0.636 176.772 176.094 0.070 0.000 1.041 171 V CA 1.406 63.764 62.300 0.095 0.000 1.025 171 V CB -0.673 31.192 31.823 0.070 0.000 0.656 171 V HN 0.918 nan 8.190 nan 0.000 0.451 172 E N -1.325 118.924 120.200 0.082 0.000 2.388 172 E HA 0.609 4.958 4.350 -0.003 0.000 0.280 172 E C -0.642 176.011 176.600 0.089 0.000 1.019 172 E CA -0.530 55.909 56.400 0.065 0.000 0.806 172 E CB 1.886 31.619 29.700 0.055 0.000 1.246 172 E HN 0.166 nan 8.360 nan 0.000 0.443 173 G N 1.220 110.058 108.800 0.064 0.000 2.733 173 G HA2 0.589 4.547 3.960 -0.003 0.000 0.297 173 G HA3 0.589 4.547 3.960 -0.003 0.000 0.297 173 G C -1.609 173.318 174.900 0.045 0.000 1.422 173 G CA -0.825 44.316 45.100 0.068 0.000 0.942 173 G HN 0.353 nan 8.290 nan 0.000 0.510 174 L N 1.177 122.428 121.223 0.046 0.000 2.385 174 L HA 0.733 5.071 4.340 -0.003 0.000 0.273 174 L C -0.047 176.830 176.870 0.012 0.000 0.990 174 L CA -0.901 53.956 54.840 0.028 0.000 0.821 174 L CB 2.280 44.364 42.059 0.042 0.000 1.279 174 L HN 0.809 nan 8.230 nan 0.000 0.412 175 M N 1.135 120.734 119.600 -0.001 0.000 2.644 175 M HA 0.796 5.274 4.480 -0.003 0.000 0.304 175 M C -0.958 175.338 176.300 -0.007 0.000 1.215 175 M CA -0.115 55.181 55.300 -0.006 0.000 0.871 175 M CB 2.353 34.946 32.600 -0.012 0.000 1.740 175 M HN 0.259 nan 8.290 nan 0.000 0.464 176 T N 0.732 115.289 114.554 0.005 0.000 2.893 176 T HA 0.641 4.990 4.350 -0.003 0.000 0.293 176 T C -1.288 173.443 174.700 0.052 0.000 1.027 176 T CA -0.615 61.502 62.100 0.027 0.000 0.988 176 T CB 1.858 70.775 68.868 0.083 0.000 1.043 176 T HN 0.824 nan 8.240 nan 0.000 0.461 177 T N 2.112 116.717 114.554 0.085 0.000 2.840 177 T HA 0.518 4.866 4.350 -0.003 0.000 0.287 177 T C -0.783 174.032 174.700 0.190 0.000 0.991 177 T CA -0.474 61.710 62.100 0.140 0.000 0.964 177 T CB 0.554 69.547 68.868 0.208 0.000 0.954 177 T HN 0.330 nan 8.240 nan 0.000 0.438 178 V N 6.693 126.696 119.914 0.148 0.000 2.353 178 V HA 0.322 4.440 4.120 -0.003 0.000 0.264 178 V C 0.110 176.277 176.094 0.121 0.000 1.049 178 V CA -0.551 61.842 62.300 0.154 0.000 0.896 178 V CB -0.155 31.704 31.823 0.061 0.000 1.025 178 V HN 0.906 nan 8.190 nan 0.000 0.475 179 H N 3.243 122.357 119.070 0.074 0.000 2.472 179 H HA 0.728 5.282 4.556 -0.003 0.000 0.338 179 H C 0.333 175.672 175.328 0.019 0.000 1.133 179 H CA 0.031 56.094 56.048 0.025 0.000 1.216 179 H CB 1.546 31.336 29.762 0.047 0.000 1.497 179 H HN 0.787 nan 8.280 nan 0.000 0.500 180 A N 4.281 127.045 122.820 -0.093 0.000 2.346 180 A HA 0.304 4.623 4.320 -0.003 0.000 0.252 180 A C 0.346 178.039 177.584 0.182 0.000 1.089 180 A CA -0.418 51.632 52.037 0.022 0.000 0.797 180 A CB -0.235 18.720 19.000 -0.074 0.000 1.047 180 A HN 0.832 nan 8.150 nan 0.000 0.494 181 I N -0.861 119.773 120.570 0.107 0.000 2.938 181 I HA 0.537 4.705 4.170 -0.003 0.000 0.285 181 I C 0.349 176.528 176.117 0.105 0.000 1.182 181 I CA 0.181 61.542 61.300 0.102 0.000 1.388 181 I CB 0.629 38.664 38.000 0.058 0.000 1.390 181 I HN 0.730 nan 8.210 nan 0.000 0.600 182 T N 0.855 115.456 114.554 0.079 0.000 2.838 182 T HA 0.628 4.976 4.350 -0.003 0.000 0.292 182 T C 0.742 175.464 174.700 0.038 0.000 1.113 182 T CA -0.363 61.776 62.100 0.065 0.000 1.008 182 T CB 1.397 70.300 68.868 0.058 0.000 1.259 182 T HN 0.804 nan 8.240 nan 0.000 0.520 183 A N 0.377 123.217 122.820 0.034 0.000 2.084 183 A HA -0.014 4.304 4.320 -0.003 0.000 0.221 183 A C 2.197 179.788 177.584 0.012 0.000 1.161 183 A CA 2.321 54.372 52.037 0.023 0.000 0.653 183 A CB -1.721 17.294 19.000 0.025 0.000 0.802 183 A HN 0.897 nan 8.150 nan 0.000 0.457 184 T N 0.018 114.577 114.554 0.008 0.000 2.867 184 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 184 T C 1.122 175.825 174.700 0.005 0.000 1.057 184 T CA 0.944 63.044 62.100 -0.000 0.000 1.136 184 T CB -0.101 68.761 68.868 -0.010 0.000 0.874 184 T HN 0.677 nan 8.240 nan 0.000 0.466 185 Q N 0.786 120.593 119.800 0.012 0.000 2.407 185 Q HA 0.276 4.614 4.340 -0.003 0.000 0.214 185 Q C -0.209 175.799 176.000 0.013 0.000 1.043 185 Q CA -0.313 55.500 55.803 0.016 0.000 0.983 185 Q CB 0.575 29.328 28.738 0.025 0.000 1.211 185 Q HN 0.039 nan 8.270 nan 0.000 0.564 186 K N 0.521 120.928 120.400 0.013 0.000 2.208 186 K HA 0.202 4.520 4.320 -0.003 0.000 0.247 186 K C 0.795 177.400 176.600 0.010 0.000 0.953 186 K CA -0.266 56.026 56.287 0.008 0.000 0.837 186 K CB 1.502 34.003 32.500 0.002 0.000 1.131 186 K HN 0.777 nan 8.250 nan 0.000 0.431 187 T N -2.543 112.016 114.554 0.008 0.000 2.904 187 T HA -0.004 4.344 4.350 -0.003 0.000 0.267 187 T C 1.170 175.873 174.700 0.005 0.000 1.059 187 T CA 0.658 62.763 62.100 0.008 0.000 1.137 187 T CB -0.317 68.556 68.868 0.008 0.000 0.879 187 T HN 0.437 nan 8.240 nan 0.000 0.467 188 V N -2.256 117.658 119.914 0.001 0.000 3.159 188 V HA 0.568 4.686 4.120 -0.003 0.000 0.308 188 V C -1.630 174.459 176.094 -0.009 0.000 1.190 188 V CA -1.654 60.644 62.300 -0.003 0.000 1.037 188 V CB 1.598 33.417 31.823 -0.006 0.000 1.060 188 V HN -0.085 nan 8.190 nan 0.000 0.437 189 D N 1.928 122.320 120.400 -0.013 0.000 2.570 189 D HA 0.476 5.114 4.640 -0.003 0.000 0.243 189 D C 0.420 176.701 176.300 -0.032 0.000 1.171 189 D CA 2.056 56.042 54.000 -0.023 0.000 0.879 189 D CB 0.570 41.352 40.800 -0.030 0.000 1.143 189 D HN 1.211 nan 8.370 nan 0.000 0.511 190 G N 1.928 110.707 108.800 -0.036 0.000 2.645 190 G HA2 0.472 4.430 3.960 -0.003 0.000 0.292 190 G HA3 0.472 4.430 3.960 -0.003 0.000 0.292 190 G C -2.909 171.961 174.900 -0.051 0.000 1.415 190 G CA -1.111 43.964 45.100 -0.041 0.000 0.785 190 G HN 0.109 nan 8.290 nan 0.000 0.483 191 P HA 0.200 nan 4.420 nan 0.000 0.261 191 P C 0.018 177.308 177.300 -0.017 0.000 1.203 191 P CA 0.434 63.506 63.100 -0.047 0.000 0.767 191 P CB 0.939 32.617 31.700 -0.037 0.000 0.785 192 S N 2.855 118.555 115.700 -0.001 0.000 2.562 192 S HA 0.391 4.859 4.470 -0.003 0.000 0.275 192 S C 1.860 176.492 174.600 0.054 0.000 1.281 192 S CA -0.002 58.220 58.200 0.037 0.000 1.045 192 S CB 0.711 63.957 63.200 0.076 0.000 0.962 192 S HN 0.505 nan 8.310 nan 0.000 0.503 193 G N 3.774 112.596 108.800 0.037 0.000 2.672 193 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.218 193 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.218 193 G C 1.292 176.221 174.900 0.048 0.000 1.238 193 G CA 1.044 46.161 45.100 0.029 0.000 0.791 193 G HN 0.660 nan 8.290 nan 0.000 0.606 194 K N -1.488 118.946 120.400 0.057 0.000 2.494 194 K HA 0.339 4.657 4.320 -0.003 0.000 0.201 194 K C 0.771 177.427 176.600 0.094 0.000 1.338 194 K CA -0.160 56.164 56.287 0.061 0.000 0.935 194 K CB 0.166 32.678 32.500 0.019 0.000 1.514 194 K HN 0.201 nan 8.250 nan 0.000 0.490 195 L N 1.589 122.862 121.223 0.083 0.000 2.292 195 L HA 0.122 4.460 4.340 -0.003 0.000 0.284 195 L C 0.928 177.942 176.870 0.240 0.000 1.065 195 L CA -0.602 54.298 54.840 0.100 0.000 0.806 195 L CB 0.854 42.931 42.059 0.030 0.000 1.175 195 L HN 0.201 nan 8.230 nan 0.000 0.431 196 W N 2.400 123.694 121.300 -0.009 0.000 2.308 196 W HA -0.162 4.497 4.660 -0.003 0.000 0.301 196 W C 2.391 178.910 176.519 -0.001 0.000 1.220 196 W CA 0.935 58.277 57.345 -0.004 0.000 1.240 196 W CB -0.487 28.971 29.460 -0.003 0.000 1.142 196 W HN 0.575 nan 8.180 nan 0.000 0.521 197 R N -0.436 120.202 120.500 0.230 0.000 2.115 197 R HA -0.097 4.242 4.340 -0.003 0.000 0.226 197 R C 1.409 177.763 176.300 0.091 0.000 1.100 197 R CA 1.299 57.479 56.100 0.133 0.000 0.980 197 R CB -0.676 29.686 30.300 0.104 0.000 0.875 197 R HN 0.149 nan 8.270 nan 0.000 0.445 198 D N 0.127 120.579 120.400 0.086 0.000 2.378 198 D HA -0.070 4.569 4.640 -0.003 0.000 0.222 198 D C 1.568 177.895 176.300 0.045 0.000 0.980 198 D CA 1.006 55.040 54.000 0.056 0.000 0.907 198 D CB 0.025 40.851 40.800 0.044 0.000 0.899 198 D HN 0.409 nan 8.370 nan 0.000 0.527 199 G N 0.178 109.005 108.800 0.045 0.000 2.939 199 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.210 199 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.210 199 G C 0.871 175.773 174.900 0.004 0.000 1.160 199 G CA -0.276 44.833 45.100 0.015 0.000 0.770 199 G HN 0.001 nan 8.290 nan 0.000 0.543 200 R N 0.874 121.384 120.500 0.017 0.000 2.539 200 R HA 0.261 4.599 4.340 -0.003 0.000 0.275 200 R C 0.848 177.158 176.300 0.015 0.000 1.077 200 R CA -0.563 55.544 56.100 0.012 0.000 1.097 200 R CB 0.048 30.363 30.300 0.026 0.000 1.018 200 R HN 0.077 nan 8.270 nan 0.000 0.483 201 G N 0.950 109.755 108.800 0.009 0.000 2.093 201 G HA2 0.047 4.006 3.960 -0.003 0.000 0.257 201 G HA3 0.047 4.006 3.960 -0.003 0.000 0.257 201 G C 1.030 175.941 174.900 0.019 0.000 1.004 201 G CA 0.410 45.517 45.100 0.010 0.000 0.949 201 G HN 0.707 nan 8.290 nan 0.000 0.400 202 A N 3.001 125.833 122.820 0.020 0.000 2.015 202 A HA -0.003 4.316 4.320 -0.003 0.000 0.219 202 A C 2.213 179.811 177.584 0.024 0.000 1.163 202 A CA 1.479 53.532 52.037 0.028 0.000 0.646 202 A CB -0.099 18.918 19.000 0.029 0.000 0.806 202 A HN 0.933 nan 8.150 nan 0.000 0.448 203 L N -0.631 120.602 121.223 0.017 0.000 2.270 203 L HA -0.018 4.320 4.340 -0.003 0.000 0.210 203 L C 2.021 178.898 176.870 0.010 0.000 1.104 203 L CA 1.904 56.752 54.840 0.012 0.000 0.804 203 L CB -0.359 41.705 42.059 0.008 0.000 0.937 203 L HN 0.481 nan 8.230 nan 0.000 0.450 204 Q N -0.626 119.181 119.800 0.011 0.000 2.391 204 Q HA 0.177 4.515 4.340 -0.003 0.000 0.211 204 Q C -0.210 175.797 176.000 0.012 0.000 0.908 204 Q CA 0.306 56.114 55.803 0.008 0.000 0.920 204 Q CB 0.189 28.930 28.738 0.006 0.000 1.056 204 Q HN 0.528 nan 8.270 nan 0.000 0.523 205 N N -0.007 118.705 118.700 0.020 0.000 2.381 205 N HA 0.466 5.205 4.740 -0.003 0.000 0.294 205 N C -1.270 174.262 175.510 0.037 0.000 1.216 205 N CA -0.648 52.418 53.050 0.026 0.000 0.803 205 N CB 1.917 40.426 38.487 0.037 0.000 1.372 205 N HN -0.071 nan 8.380 nan 0.000 0.500 206 I N 1.504 122.095 120.570 0.035 0.000 2.315 206 I HA 0.332 4.501 4.170 -0.003 0.000 0.291 206 I C -0.605 175.587 176.117 0.124 0.000 1.006 206 I CA -0.361 60.968 61.300 0.047 0.000 1.265 206 I CB 0.526 38.498 38.000 -0.048 0.000 1.387 206 I HN 0.302 nan 8.210 nan 0.000 0.475 207 I N 8.738 129.414 120.570 0.177 0.000 2.382 207 I HA 0.333 4.502 4.170 -0.003 0.000 0.286 207 I C -2.374 173.878 176.117 0.224 0.000 1.002 207 I CA -2.071 59.335 61.300 0.176 0.000 1.135 207 I CB 1.658 39.722 38.000 0.107 0.000 1.288 207 I HN 0.215 nan 8.210 nan 0.000 0.448 208 P HA 0.265 nan 4.420 nan 0.000 0.271 208 P C -0.932 176.332 177.300 -0.061 0.000 1.216 208 P CA -0.111 62.975 63.100 -0.024 0.000 0.776 208 P CB 0.997 32.684 31.700 -0.021 0.000 0.881 209 A N 1.888 124.619 122.820 -0.148 0.000 2.549 209 A HA 0.646 4.964 4.320 -0.003 0.000 0.297 209 A C -0.427 177.080 177.584 -0.128 0.000 1.061 209 A CA -0.482 51.497 52.037 -0.096 0.000 0.690 209 A CB 1.086 20.050 19.000 -0.059 0.000 1.287 209 A HN 0.472 nan 8.150 nan 0.000 0.402 210 S N 0.296 115.938 115.700 -0.095 0.000 2.616 210 S HA 0.815 5.283 4.470 -0.003 0.000 0.277 210 S C -0.038 174.514 174.600 -0.080 0.000 1.234 210 S CA -0.119 58.026 58.200 -0.092 0.000 1.028 210 S CB 1.589 64.743 63.200 -0.076 0.000 0.988 210 S HN 1.578 nan 8.310 nan 0.000 0.522 211 T N -0.163 114.347 114.554 -0.072 0.000 2.956 211 T HA 0.587 4.935 4.350 -0.003 0.000 0.312 211 T C 0.650 175.322 174.700 -0.047 0.000 1.151 211 T CA -0.163 61.901 62.100 -0.059 0.000 1.024 211 T CB 1.129 69.965 68.868 -0.054 0.000 1.140 211 T HN 0.891 nan 8.240 nan 0.000 0.473 212 G N 1.511 110.287 108.800 -0.040 0.000 3.189 212 G HA2 0.412 4.371 3.960 -0.003 0.000 0.225 212 G HA3 0.412 4.371 3.960 -0.003 0.000 0.225 212 G C 1.477 176.360 174.900 -0.029 0.000 1.159 212 G CA 0.635 45.715 45.100 -0.034 0.000 0.763 212 G HN 0.974 nan 8.290 nan 0.000 0.549 213 A N 1.604 124.408 122.820 -0.027 0.000 1.859 213 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 213 A C 2.805 180.373 177.584 -0.026 0.000 1.198 213 A CA 2.449 54.473 52.037 -0.022 0.000 0.629 213 A CB -0.922 18.069 19.000 -0.016 0.000 0.830 213 A HN 0.804 nan 8.150 nan 0.000 0.446 214 A N -0.652 122.151 122.820 -0.028 0.000 1.940 214 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 214 A C 2.151 179.717 177.584 -0.030 0.000 1.176 214 A CA 2.161 54.180 52.037 -0.029 0.000 0.631 214 A CB -0.449 18.535 19.000 -0.025 0.000 0.814 214 A HN 0.591 nan 8.150 nan 0.000 0.446 215 K N -0.473 119.909 120.400 -0.030 0.000 2.217 215 K HA 0.063 4.382 4.320 -0.003 0.000 0.202 215 K C 1.940 178.520 176.600 -0.034 0.000 1.051 215 K CA 0.917 57.185 56.287 -0.031 0.000 0.952 215 K CB -0.246 32.236 32.500 -0.030 0.000 0.736 215 K HN 0.371 nan 8.250 nan 0.000 0.453 216 A N 0.470 123.271 122.820 -0.031 0.000 2.066 216 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 216 A C 1.972 179.534 177.584 -0.037 0.000 1.157 216 A CA 0.912 52.930 52.037 -0.032 0.000 0.670 216 A CB -0.236 18.751 19.000 -0.022 0.000 0.804 216 A HN 0.150 nan 8.150 nan 0.000 0.453 217 V N -0.159 119.733 119.914 -0.036 0.000 2.759 217 V HA -0.151 3.968 4.120 -0.003 0.000 0.256 217 V C 2.585 178.647 176.094 -0.052 0.000 1.080 217 V CA 1.620 63.896 62.300 -0.040 0.000 1.101 217 V CB -1.078 30.721 31.823 -0.040 0.000 0.698 217 V HN 0.610 nan 8.190 nan 0.000 0.477 218 G N -0.530 108.238 108.800 -0.053 0.000 2.598 218 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.215 218 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.215 218 G C 1.609 176.475 174.900 -0.056 0.000 1.131 218 G CA 0.360 45.425 45.100 -0.058 0.000 0.785 218 G HN 0.408 nan 8.290 nan 0.000 0.539 219 K N -0.023 120.342 120.400 -0.059 0.000 2.202 219 K HA 0.104 4.422 4.320 -0.003 0.000 0.201 219 K C 2.552 179.100 176.600 -0.087 0.000 1.051 219 K CA 0.881 57.124 56.287 -0.072 0.000 0.977 219 K CB -0.071 32.383 32.500 -0.078 0.000 0.792 219 K HN 0.271 nan 8.250 nan 0.000 0.469 220 V N -1.713 118.156 119.914 -0.076 0.000 3.052 220 V HA 0.286 4.405 4.120 -0.003 0.000 0.254 220 V C 0.719 176.790 176.094 -0.039 0.000 1.100 220 V CA 0.643 62.902 62.300 -0.069 0.000 1.112 220 V CB -0.233 31.564 31.823 -0.043 0.000 0.738 220 V HN 0.042 nan 8.190 nan 0.000 0.469 221 I N 0.933 121.477 120.570 -0.043 0.000 2.782 221 I HA 0.335 4.504 4.170 -0.003 0.000 0.279 221 I C -1.926 174.156 176.117 -0.057 0.000 1.247 221 I CA -1.675 59.601 61.300 -0.039 0.000 1.062 221 I CB 1.717 39.688 38.000 -0.049 0.000 1.421 221 I HN 0.036 nan 8.210 nan 0.000 0.558 222 P HA -0.240 nan 4.420 nan 0.000 0.218 222 P C 1.193 178.468 177.300 -0.042 0.000 1.152 222 P CA 1.615 64.692 63.100 -0.038 0.000 0.857 222 P CB 0.252 31.938 31.700 -0.023 0.000 0.787 223 E N -1.003 119.174 120.200 -0.038 0.000 2.204 223 E HA -0.121 4.228 4.350 -0.003 0.000 0.195 223 E C 1.541 178.059 176.600 -0.137 0.000 0.990 223 E CA 0.741 57.120 56.400 -0.035 0.000 0.821 223 E CB -0.415 29.332 29.700 0.078 0.000 0.750 223 E HN 0.327 nan 8.360 nan 0.000 0.477 224 L N 0.983 122.083 121.223 -0.205 0.000 2.592 224 L HA 0.060 4.399 4.340 -0.003 0.000 0.227 224 L C 0.954 177.760 176.870 -0.108 0.000 1.127 224 L CA -0.374 54.337 54.840 -0.214 0.000 0.884 224 L CB -0.265 41.647 42.059 -0.246 0.000 1.065 224 L HN 0.061 nan 8.230 nan 0.000 0.457 225 N N 1.612 120.265 118.700 -0.078 0.000 2.414 225 N HA -0.054 4.685 4.740 -0.003 0.000 0.268 225 N C 1.155 176.641 175.510 -0.041 0.000 1.286 225 N CA 1.425 54.443 53.050 -0.052 0.000 0.896 225 N CB 0.896 39.358 38.487 -0.042 0.000 1.093 225 N HN 0.383 nan 8.380 nan 0.000 0.480 226 G N 3.618 112.397 108.800 -0.035 0.000 2.179 226 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.260 226 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.260 226 G C 0.740 175.627 174.900 -0.021 0.000 0.977 226 G CA 0.501 45.586 45.100 -0.025 0.000 0.641 226 G HN 0.680 nan 8.290 nan 0.000 0.533 227 K N -0.514 119.869 120.400 -0.028 0.000 2.358 227 K HA 0.525 4.844 4.320 -0.003 0.000 0.197 227 K C 0.552 177.146 176.600 -0.011 0.000 1.025 227 K CA 0.137 56.413 56.287 -0.017 0.000 1.104 227 K CB 0.676 33.162 32.500 -0.024 0.000 0.855 227 K HN 0.377 nan 8.250 nan 0.000 0.531 228 L N -0.350 120.861 121.223 -0.020 0.000 2.393 228 L HA 0.498 4.837 4.340 -0.003 0.000 0.260 228 L C -0.443 176.417 176.870 -0.016 0.000 1.002 228 L CA -0.737 54.094 54.840 -0.014 0.000 0.818 228 L CB 2.503 44.547 42.059 -0.024 0.000 1.369 228 L HN -0.166 nan 8.230 nan 0.000 0.412 229 T N 0.018 114.564 114.554 -0.013 0.000 2.722 229 T HA 0.727 5.076 4.350 -0.003 0.000 0.314 229 T C -1.163 173.526 174.700 -0.019 0.000 1.675 229 T CA 0.220 62.309 62.100 -0.019 0.000 1.003 229 T CB 1.864 70.721 68.868 -0.018 0.000 1.602 229 T HN 1.052 nan 8.240 nan 0.000 0.496 230 G N 0.922 109.704 108.800 -0.030 0.000 2.341 230 G HA2 0.619 4.577 3.960 -0.003 0.000 0.299 230 G HA3 0.619 4.577 3.960 -0.003 0.000 0.299 230 G C -1.579 173.283 174.900 -0.063 0.000 1.274 230 G CA -0.066 45.011 45.100 -0.038 0.000 0.853 230 G HN 1.153 nan 8.290 nan 0.000 0.493 231 M N -1.566 117.982 119.600 -0.088 0.000 3.079 231 M HA 0.966 5.445 4.480 -0.003 0.000 0.277 231 M C -0.494 175.710 176.300 -0.159 0.000 1.317 231 M CA -0.721 54.495 55.300 -0.140 0.000 0.793 231 M CB 1.346 33.826 32.600 -0.201 0.000 1.690 231 M HN 1.887 nan 8.290 nan 0.000 0.451 232 A N -0.028 122.661 122.820 -0.219 0.000 2.479 232 A HA 0.945 5.263 4.320 -0.003 0.000 0.296 232 A C -1.950 175.461 177.584 -0.288 0.000 1.121 232 A CA -0.567 51.376 52.037 -0.157 0.000 0.743 232 A CB 1.333 20.304 19.000 -0.047 0.000 1.323 232 A HN 0.686 nan 8.150 nan 0.000 0.415 233 F N 0.813 120.789 119.950 0.042 0.000 2.536 233 F HA 0.519 5.044 4.527 -0.003 0.000 0.322 233 F C 0.281 176.118 175.800 0.061 0.000 1.144 233 F CA -0.545 57.478 58.000 0.039 0.000 0.924 233 F CB 1.993 41.011 39.000 0.029 0.000 1.181 233 F HN 0.387 nan 8.300 nan 0.000 0.438 234 R N 2.929 123.579 120.500 0.250 0.000 2.221 234 R HA 0.629 4.967 4.340 -0.003 0.000 0.327 234 R C -0.723 175.666 176.300 0.148 0.000 1.033 234 R CA -0.520 55.686 56.100 0.177 0.000 0.887 234 R CB 1.275 31.644 30.300 0.116 0.000 1.057 234 R HN 0.518 nan 8.270 nan 0.000 0.455 235 V N 0.419 120.404 119.914 0.118 0.000 2.919 235 V HA 0.625 4.744 4.120 -0.003 0.000 0.316 235 V C -2.184 173.943 176.094 0.054 0.000 1.077 235 V CA -2.492 59.849 62.300 0.069 0.000 0.977 235 V CB 2.209 34.059 31.823 0.045 0.000 1.039 235 V HN 0.555 nan 8.190 nan 0.000 0.441 236 P HA 0.174 nan 4.420 nan 0.000 0.235 236 P C -0.058 177.252 177.300 0.016 0.000 1.765 236 P CA 0.486 63.601 63.100 0.025 0.000 1.034 236 P CB -0.866 30.844 31.700 0.016 0.000 1.984 237 T N -2.911 111.654 114.554 0.018 0.000 2.900 237 T HA 0.603 4.952 4.350 -0.003 0.000 0.295 237 T C 1.080 175.779 174.700 -0.002 0.000 1.044 237 T CA -0.639 61.463 62.100 0.004 0.000 0.995 237 T CB 1.999 70.870 68.868 0.006 0.000 1.072 237 T HN -0.031 nan 8.240 nan 0.000 0.473 238 A N 1.746 124.555 122.820 -0.019 0.000 2.014 238 A HA 0.303 4.621 4.320 -0.003 0.000 0.218 238 A C 0.901 178.464 177.584 -0.035 0.000 1.163 238 A CA 0.911 52.933 52.037 -0.025 0.000 0.652 238 A CB -0.743 18.230 19.000 -0.045 0.000 0.808 238 A HN 0.915 nan 8.150 nan 0.000 0.449 239 N N -3.484 115.186 118.700 -0.050 0.000 3.127 239 N HA 0.402 5.141 4.740 -0.003 0.000 0.239 239 N C -1.563 173.907 175.510 -0.068 0.000 1.407 239 N CA 0.458 53.473 53.050 -0.059 0.000 0.891 239 N CB 1.338 39.784 38.487 -0.068 0.000 1.447 239 N HN 0.453 nan 8.380 nan 0.000 0.507 240 V N 0.151 120.003 119.914 -0.104 0.000 3.345 240 V HA -0.068 4.050 4.120 -0.003 0.000 0.481 240 V C -0.868 175.093 176.094 -0.221 0.000 0.682 240 V CA 0.313 62.551 62.300 -0.104 0.000 2.024 240 V CB -1.266 30.581 31.823 0.040 0.000 2.475 240 V HN 0.808 nan 8.190 nan 0.000 0.501 241 S N 2.443 117.866 115.700 -0.462 0.000 2.667 241 S HA 0.915 5.383 4.470 -0.003 0.000 0.292 241 S C -0.623 173.810 174.600 -0.278 0.000 1.126 241 S CA -0.305 57.574 58.200 -0.536 0.000 0.881 241 S CB 2.566 65.094 63.200 -1.119 0.000 1.132 241 S HN 1.551 nan 8.310 nan 0.000 0.492 242 V N 1.447 121.285 119.914 -0.127 0.000 2.841 242 V HA 0.702 4.821 4.120 -0.003 0.000 0.310 242 V C -1.364 174.708 176.094 -0.036 0.000 1.090 242 V CA -0.467 61.695 62.300 -0.230 0.000 0.930 242 V CB 1.929 33.208 31.823 -0.908 0.000 1.014 242 V HN 0.691 nan 8.190 nan 0.000 0.425 243 V N 5.424 125.297 119.914 -0.068 0.000 2.483 243 V HA 0.516 4.635 4.120 -0.003 0.000 0.295 243 V C -0.473 175.541 176.094 -0.133 0.000 1.035 243 V CA -0.423 61.843 62.300 -0.056 0.000 0.896 243 V CB 1.798 33.567 31.823 -0.091 0.000 0.986 243 V HN 0.934 nan 8.190 nan 0.000 0.447 244 D N 4.887 125.238 120.400 -0.081 0.000 2.461 244 D HA 0.255 4.893 4.640 -0.003 0.000 0.240 244 D C -1.152 175.120 176.300 -0.047 0.000 1.094 244 D CA -0.452 53.498 54.000 -0.084 0.000 0.868 244 D CB 1.749 42.509 40.800 -0.067 0.000 1.062 244 D HN 0.357 nan 8.370 nan 0.000 0.530 245 L N 3.738 124.938 121.223 -0.038 0.000 2.272 245 L HA 0.442 4.781 4.340 -0.003 0.000 0.289 245 L C -0.706 176.147 176.870 -0.028 0.000 1.032 245 L CA -0.020 54.811 54.840 -0.014 0.000 0.810 245 L CB 1.540 43.608 42.059 0.015 0.000 1.205 245 L HN 0.177 nan 8.230 nan 0.000 0.422 246 T N 5.213 119.743 114.554 -0.040 0.000 2.772 246 T HA 0.604 4.952 4.350 -0.003 0.000 0.288 246 T C -0.557 174.130 174.700 -0.021 0.000 0.994 246 T CA -0.369 61.667 62.100 -0.105 0.000 0.951 246 T CB 0.245 69.036 68.868 -0.128 0.000 0.933 246 T HN 0.832 nan 8.240 nan 0.000 0.447 247 C N 2.521 121.814 119.300 -0.012 0.000 3.173 247 C HA 0.761 5.219 4.460 -0.003 0.000 0.310 247 C C -0.607 174.530 174.990 0.246 0.000 1.306 247 C CA -1.510 57.584 59.018 0.126 0.000 1.426 247 C CB 1.224 29.029 27.740 0.108 0.000 1.800 247 C HN 0.844 nan 8.230 nan 0.000 0.470 248 R N 1.091 121.763 120.500 0.285 0.000 2.265 248 R HA 0.706 5.044 4.340 -0.003 0.000 0.319 248 R C -0.842 175.584 176.300 0.210 0.000 1.006 248 R CA -0.356 55.921 56.100 0.295 0.000 0.880 248 R CB 1.037 31.452 30.300 0.192 0.000 1.077 248 R HN 0.660 nan 8.270 nan 0.000 0.454 249 L N 2.019 123.379 121.223 0.229 0.000 2.357 249 L HA 0.235 4.573 4.340 -0.003 0.000 0.273 249 L C 1.547 178.528 176.870 0.186 0.000 1.080 249 L CA -0.243 54.730 54.840 0.222 0.000 0.803 249 L CB 1.435 43.620 42.059 0.210 0.000 1.174 249 L HN 0.729 nan 8.230 nan 0.000 0.443 250 E N 1.467 121.765 120.200 0.163 0.000 2.033 250 E HA -0.011 4.337 4.350 -0.003 0.000 0.189 250 E C -0.012 176.660 176.600 0.120 0.000 0.979 250 E CA 0.847 57.300 56.400 0.088 0.000 0.802 250 E CB 0.452 30.200 29.700 0.079 0.000 0.763 250 E HN 0.458 nan 8.360 nan 0.000 0.449 251 K N 2.215 122.737 120.400 0.203 0.000 2.156 251 K HA 0.271 4.589 4.320 -0.003 0.000 0.271 251 K C -2.444 174.330 176.600 0.289 0.000 0.995 251 K CA -2.127 54.302 56.287 0.236 0.000 0.890 251 K CB 1.455 34.087 32.500 0.221 0.000 1.073 251 K HN 0.088 nan 8.250 nan 0.000 0.454 252 P HA -0.006 nan 4.420 nan 0.000 0.267 252 P C -1.177 176.077 177.300 -0.076 0.000 1.200 252 P CA -0.143 62.957 63.100 -0.000 0.000 0.772 252 P CB 0.797 32.475 31.700 -0.037 0.000 0.855 253 A N 2.123 124.794 122.820 -0.247 0.000 2.500 253 A HA 0.350 4.669 4.320 -0.003 0.000 0.288 253 A C -0.367 177.050 177.584 -0.279 0.000 1.045 253 A CA -0.822 50.990 52.037 -0.374 0.000 0.830 253 A CB 0.908 19.232 19.000 -1.127 0.000 1.337 253 A HN 0.305 nan 8.150 nan 0.000 0.400 254 K N 1.429 121.742 120.400 -0.147 0.000 2.380 254 K HA 0.055 4.373 4.320 -0.003 0.000 0.267 254 K C 0.765 177.349 176.600 -0.027 0.000 0.990 254 K CA -0.163 56.092 56.287 -0.053 0.000 0.946 254 K CB 0.382 32.877 32.500 -0.008 0.000 0.937 254 K HN 0.756 nan 8.250 nan 0.000 0.491 255 Y N 1.909 122.170 120.300 -0.065 0.000 2.151 255 Y HA -0.281 4.268 4.550 -0.003 0.000 0.284 255 Y C 1.355 177.271 175.900 0.026 0.000 1.166 255 Y CA 2.082 60.172 58.100 -0.017 0.000 1.163 255 Y CB -0.043 38.428 38.460 0.018 0.000 0.974 255 Y HN 0.684 nan 8.280 nan 0.000 0.511 256 D N -0.335 120.118 120.400 0.087 0.000 2.263 256 D HA -0.151 4.488 4.640 -0.003 0.000 0.208 256 D C 1.607 177.897 176.300 -0.016 0.000 0.971 256 D CA 1.433 55.456 54.000 0.039 0.000 0.867 256 D CB -0.152 40.693 40.800 0.075 0.000 0.929 256 D HN 0.428 nan 8.370 nan 0.000 0.492 257 D N -0.363 120.020 120.400 -0.029 0.000 2.162 257 D HA -0.011 4.627 4.640 -0.003 0.000 0.203 257 D C 2.183 178.508 176.300 0.041 0.000 0.967 257 D CA 0.353 54.363 54.000 0.018 0.000 0.840 257 D CB 0.035 40.861 40.800 0.044 0.000 0.972 257 D HN 0.296 nan 8.370 nan 0.000 0.482 258 I N 0.961 121.468 120.570 -0.104 0.000 2.252 258 I HA -0.227 3.942 4.170 -0.003 0.000 0.245 258 I C 2.252 178.232 176.117 -0.229 0.000 1.102 258 I CA 1.023 62.250 61.300 -0.121 0.000 1.385 258 I CB -0.101 37.720 38.000 -0.297 0.000 1.064 258 I HN -0.105 nan 8.210 nan 0.000 0.414 259 K N 0.822 121.084 120.400 -0.231 0.000 2.057 259 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 259 K C 2.175 178.680 176.600 -0.159 0.000 1.049 259 K CA 1.385 57.626 56.287 -0.076 0.000 0.931 259 K CB -0.105 32.452 32.500 0.095 0.000 0.714 259 K HN 0.006 nan 8.250 nan 0.000 0.440 260 K N 0.817 121.145 120.400 -0.120 0.000 2.026 260 K HA -0.110 4.209 4.320 -0.003 0.000 0.208 260 K C 1.882 178.377 176.600 -0.175 0.000 1.048 260 K CA 1.029 57.232 56.287 -0.140 0.000 0.929 260 K CB -0.292 32.172 32.500 -0.059 0.000 0.713 260 K HN -0.096 nan 8.250 nan 0.000 0.439 261 V N -0.173 119.671 119.914 -0.117 0.000 2.343 261 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 261 V C 2.090 178.071 176.094 -0.188 0.000 1.051 261 V CA 1.684 63.909 62.300 -0.125 0.000 1.036 261 V CB -0.117 31.674 31.823 -0.054 0.000 0.654 261 V HN 0.150 nan 8.190 nan 0.000 0.451 262 V N -0.223 119.534 119.914 -0.261 0.000 2.358 262 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 262 V C 2.355 178.286 176.094 -0.273 0.000 1.047 262 V CA 2.273 64.402 62.300 -0.286 0.000 1.035 262 V CB -0.686 30.811 31.823 -0.543 0.000 0.658 262 V HN 0.550 nan 8.190 nan 0.000 0.452 263 K N -0.103 119.980 120.400 -0.528 0.000 2.057 263 K HA -0.237 4.082 4.320 -0.003 0.000 0.207 263 K C 2.267 178.682 176.600 -0.309 0.000 1.049 263 K CA 1.715 57.582 56.287 -0.700 0.000 0.931 263 K CB -0.123 31.708 32.500 -1.115 0.000 0.714 263 K HN 0.538 nan 8.250 nan 0.000 0.440 264 Q N -0.319 119.339 119.800 -0.236 0.000 2.084 264 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 264 Q C 2.130 178.073 176.000 -0.095 0.000 0.978 264 Q CA 1.432 57.151 55.803 -0.139 0.000 0.844 264 Q CB -0.153 28.514 28.738 -0.118 0.000 0.898 264 Q HN 0.414 nan 8.270 nan 0.000 0.426 265 A N 1.199 123.959 122.820 -0.099 0.000 1.972 265 A HA -0.191 4.128 4.320 -0.003 0.000 0.219 265 A C 2.241 179.816 177.584 -0.016 0.000 1.169 265 A CA 1.775 53.779 52.037 -0.054 0.000 0.635 265 A CB -0.546 18.419 19.000 -0.058 0.000 0.810 265 A HN 0.450 nan 8.150 nan 0.000 0.446 266 S N -0.389 115.303 115.700 -0.014 0.000 2.461 266 S HA -0.051 4.417 4.470 -0.003 0.000 0.228 266 S C 1.335 175.965 174.600 0.050 0.000 1.005 266 S CA 1.064 59.291 58.200 0.047 0.000 0.942 266 S CB -0.276 62.976 63.200 0.087 0.000 0.776 266 S HN 0.683 nan 8.310 nan 0.000 0.514 267 E N 0.835 121.039 120.200 0.008 0.000 2.447 267 E HA 0.225 4.574 4.350 -0.003 0.000 0.195 267 E C 1.412 178.021 176.600 0.014 0.000 1.028 267 E CA 0.317 56.726 56.400 0.016 0.000 0.876 267 E CB 0.241 29.934 29.700 -0.011 0.000 0.885 267 E HN 0.654 nan 8.360 nan 0.000 0.500 268 G N 1.975 110.779 108.800 0.006 0.000 3.374 268 G HA2 0.042 4.000 3.960 -0.003 0.000 0.200 268 G HA3 0.042 4.000 3.960 -0.003 0.000 0.200 268 G C -1.342 173.570 174.900 0.020 0.000 1.801 268 G CA -0.251 44.853 45.100 0.007 0.000 0.842 268 G HN -0.056 nan 8.290 nan 0.000 0.688 269 P HA -0.057 nan 4.420 nan 0.000 0.215 269 P C 1.621 178.944 177.300 0.040 0.000 1.157 269 P CA 1.148 64.265 63.100 0.028 0.000 0.874 269 P CB 0.031 31.744 31.700 0.022 0.000 0.790 270 L N -1.016 120.232 121.223 0.041 0.000 2.627 270 L HA 0.117 4.456 4.340 -0.003 0.000 0.233 270 L C 1.438 178.360 176.870 0.086 0.000 1.144 270 L CA -0.205 54.670 54.840 0.058 0.000 0.892 270 L CB -0.680 41.413 42.059 0.056 0.000 1.039 270 L HN -0.028 nan 8.230 nan 0.000 0.442 271 K N 1.117 121.565 120.400 0.079 0.000 2.466 271 K HA 0.055 4.373 4.320 -0.003 0.000 0.278 271 K C 1.177 177.847 176.600 0.116 0.000 1.048 271 K CA 1.007 57.361 56.287 0.111 0.000 1.088 271 K CB 0.154 32.701 32.500 0.078 0.000 0.884 271 K HN 0.299 nan 8.250 nan 0.000 0.478 272 G N 3.663 112.584 108.800 0.202 0.000 2.234 272 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.235 272 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.235 272 G C 0.542 175.493 174.900 0.084 0.000 0.997 272 G CA 0.169 45.302 45.100 0.054 0.000 0.623 272 G HN 0.533 nan 8.290 nan 0.000 0.514 273 I N -0.534 120.153 120.570 0.195 0.000 3.196 273 I HA 0.424 4.592 4.170 -0.003 0.000 0.248 273 I C 0.990 177.267 176.117 0.266 0.000 1.105 273 I CA 0.299 61.701 61.300 0.170 0.000 1.482 273 I CB -0.882 37.164 38.000 0.077 0.000 1.400 273 I HN 0.229 nan 8.210 nan 0.000 0.464 274 L N 1.721 123.069 121.223 0.209 0.000 2.272 274 L HA 0.712 5.051 4.340 -0.003 0.000 0.289 274 L C 0.119 177.061 176.870 0.120 0.000 1.032 274 L CA -0.015 54.919 54.840 0.157 0.000 0.810 274 L CB 0.940 43.063 42.059 0.106 0.000 1.205 274 L HN 0.157 nan 8.230 nan 0.000 0.422 275 G N 3.435 112.230 108.800 -0.009 0.000 2.552 275 G HA2 0.477 4.435 3.960 -0.003 0.000 0.324 275 G HA3 0.477 4.435 3.960 -0.003 0.000 0.324 275 G C -2.077 172.918 174.900 0.158 0.000 1.217 275 G CA -0.388 44.618 45.100 -0.156 0.000 0.989 275 G HN 0.636 nan 8.290 nan 0.000 0.490 276 Y N -0.629 119.705 120.300 0.057 0.000 2.441 276 Y HA 0.608 5.157 4.550 -0.003 0.000 0.334 276 Y C -0.606 175.400 175.900 0.176 0.000 1.061 276 Y CA -0.657 57.547 58.100 0.173 0.000 1.032 276 Y CB 2.441 40.976 38.460 0.124 0.000 1.266 276 Y HN 0.796 nan 8.280 nan 0.000 0.441 277 T N 4.176 118.501 114.554 -0.381 0.000 2.894 277 T HA 0.368 4.716 4.350 -0.003 0.000 0.309 277 T C -0.633 173.827 174.700 -0.400 0.000 1.208 277 T CA -0.450 61.514 62.100 -0.227 0.000 1.016 277 T CB 1.623 70.540 68.868 0.082 0.000 1.192 277 T HN 0.851 nan 8.240 nan 0.000 0.491 278 E N 1.144 121.175 120.200 -0.282 0.000 2.630 278 E HA 0.135 4.483 4.350 -0.003 0.000 0.218 278 E C -0.104 176.395 176.600 -0.169 0.000 0.977 278 E CA -0.458 55.818 56.400 -0.206 0.000 1.038 278 E CB 0.385 30.004 29.700 -0.135 0.000 1.051 278 E HN 0.554 nan 8.360 nan 0.000 0.487 279 H N 1.544 120.596 119.070 -0.031 0.000 2.690 279 H HA 0.113 4.668 4.556 -0.003 0.000 0.365 279 H C 0.638 175.947 175.328 -0.032 0.000 1.142 279 H CA 0.326 56.355 56.048 -0.033 0.000 1.417 279 H CB 0.763 30.488 29.762 -0.061 0.000 1.446 279 H HN 0.025 nan 8.280 nan 0.000 0.599 280 Q N 2.528 122.393 119.800 0.108 0.000 3.159 280 Q HA 0.102 4.441 4.340 -0.003 0.000 0.280 280 Q C 0.257 176.251 176.000 -0.009 0.000 1.403 280 Q CA -0.230 55.598 55.803 0.043 0.000 0.957 280 Q CB -0.760 27.994 28.738 0.027 0.000 1.729 280 Q HN 0.352 nan 8.270 nan 0.000 0.551 281 V N -1.160 118.741 119.914 -0.023 0.000 3.083 281 V HA 0.679 4.797 4.120 -0.003 0.000 0.306 281 V C 0.491 176.464 176.094 -0.202 0.000 1.077 281 V CA -0.782 61.414 62.300 -0.173 0.000 1.073 281 V CB 1.394 33.057 31.823 -0.267 0.000 1.081 281 V HN 0.204 nan 8.190 nan 0.000 0.474 282 V N -0.231 119.463 119.914 -0.368 0.000 3.130 282 V HA 0.633 4.752 4.120 -0.003 0.000 0.310 282 V C 1.364 177.087 176.094 -0.619 0.000 1.158 282 V CA 0.038 62.119 62.300 -0.365 0.000 1.029 282 V CB 0.850 32.574 31.823 -0.165 0.000 1.057 282 V HN 1.370 nan 8.190 nan 0.000 0.436 283 S N 1.287 116.670 115.700 -0.527 0.000 2.381 283 S HA -0.273 4.195 4.470 -0.003 0.000 0.230 283 S C 1.924 176.429 174.600 -0.158 0.000 1.052 283 S CA 2.528 60.545 58.200 -0.305 0.000 1.068 283 S CB -1.296 61.953 63.200 0.081 0.000 0.918 283 S HN 2.111 nan 8.310 nan 0.000 0.448 284 S N 1.490 117.094 115.700 -0.160 0.000 2.500 284 S HA -0.073 4.396 4.470 -0.003 0.000 0.239 284 S C 1.150 175.614 174.600 -0.225 0.000 0.989 284 S CA 0.983 59.095 58.200 -0.147 0.000 0.951 284 S CB -0.628 62.496 63.200 -0.127 0.000 0.759 284 S HN 0.530 nan 8.310 nan 0.000 0.523 285 D N 0.433 120.606 120.400 -0.378 0.000 2.378 285 D HA 0.086 4.725 4.640 -0.003 0.000 0.227 285 D C 0.060 175.910 176.300 -0.750 0.000 1.012 285 D CA 0.573 54.234 54.000 -0.565 0.000 0.905 285 D CB -0.170 40.194 40.800 -0.726 0.000 0.895 285 D HN 0.532 nan 8.370 nan 0.000 0.532 286 F N 0.242 120.070 119.950 -0.205 0.000 2.654 286 F HA 0.165 4.690 4.527 -0.003 0.000 0.303 286 F C 0.838 176.605 175.800 -0.055 0.000 1.099 286 F CA -0.740 57.200 58.000 -0.100 0.000 1.270 286 F CB -0.013 38.946 39.000 -0.068 0.000 1.024 286 F HN -0.315 nan 8.300 nan 0.000 0.548 287 N N 0.993 119.688 118.700 -0.008 0.000 2.440 287 N HA -0.043 4.695 4.740 -0.003 0.000 0.265 287 N C 0.744 176.197 175.510 -0.096 0.000 1.239 287 N CA 0.767 53.793 53.050 -0.039 0.000 0.909 287 N CB 0.650 39.075 38.487 -0.104 0.000 1.066 287 N HN 0.108 nan 8.380 nan 0.000 0.474 288 S N 0.147 115.751 115.700 -0.160 0.000 3.586 288 S HA -0.181 4.287 4.470 -0.003 0.000 0.309 288 S C -0.146 174.320 174.600 -0.224 0.000 1.195 288 S CA 0.540 58.325 58.200 -0.692 0.000 0.895 288 S CB -1.081 61.690 63.200 -0.716 0.000 0.983 288 S HN 0.744 nan 8.310 nan 0.000 0.563 289 D N 1.827 122.278 120.400 0.084 0.000 2.277 289 D HA 0.308 4.946 4.640 -0.003 0.000 0.249 289 D C 1.365 177.861 176.300 0.326 0.000 1.134 289 D CA 0.556 54.700 54.000 0.240 0.000 0.863 289 D CB 1.299 42.331 40.800 0.387 0.000 1.143 289 D HN 0.364 nan 8.370 nan 0.000 0.458 290 T N 0.504 115.212 114.554 0.258 0.000 3.148 290 T HA -0.012 4.336 4.350 -0.003 0.000 0.253 290 T C 1.016 175.767 174.700 0.086 0.000 1.134 290 T CA 0.154 62.365 62.100 0.184 0.000 1.051 290 T CB -0.193 68.724 68.868 0.082 0.000 0.959 290 T HN 0.373 nan 8.240 nan 0.000 0.525 291 H N 1.312 120.503 119.070 0.201 0.000 2.771 291 H HA 0.250 4.804 4.556 -0.002 0.000 0.364 291 H C 0.990 176.423 175.328 0.175 0.000 1.133 291 H CA 0.133 56.284 56.048 0.171 0.000 1.423 291 H CB 1.344 31.222 29.762 0.194 0.000 1.425 291 H HN 0.214 nan 8.280 nan 0.000 0.606 292 S N 0.746 116.603 115.700 0.262 0.000 2.470 292 S HA -0.013 4.455 4.470 -0.003 0.000 0.225 292 S C 0.740 175.445 174.600 0.176 0.000 1.006 292 S CA 0.334 58.652 58.200 0.197 0.000 0.934 292 S CB 0.340 63.610 63.200 0.117 0.000 0.778 292 S HN 0.593 nan 8.310 nan 0.000 0.517 293 S N 0.297 116.108 115.700 0.184 0.000 2.548 293 S HA 0.456 4.924 4.470 -0.003 0.000 0.278 293 S C -1.569 173.097 174.600 0.109 0.000 1.150 293 S CA -0.556 57.710 58.200 0.111 0.000 0.907 293 S CB 1.550 64.775 63.200 0.041 0.000 1.108 293 S HN 0.016 nan 8.310 nan 0.000 0.459 294 T N 4.522 119.114 114.554 0.063 0.000 2.864 294 T HA 0.370 4.719 4.350 -0.003 0.000 0.299 294 T C -0.760 174.023 174.700 0.138 0.000 1.011 294 T CA -0.285 61.857 62.100 0.069 0.000 0.975 294 T CB 0.303 69.181 68.868 0.017 0.000 0.962 294 T HN 0.530 nan 8.240 nan 0.000 0.448 295 F N 3.852 123.834 119.950 0.053 0.000 2.578 295 F HA 0.194 4.719 4.527 -0.003 0.000 0.381 295 F C 0.580 176.393 175.800 0.022 0.000 1.069 295 F CA -0.309 57.718 58.000 0.046 0.000 1.231 295 F CB 0.440 39.505 39.000 0.107 0.000 1.086 295 F HN 0.397 nan 8.300 nan 0.000 0.564 296 D N 5.889 125.955 120.400 -0.556 0.000 2.473 296 D HA 0.300 4.939 4.640 -0.003 0.000 0.226 296 D C 0.722 176.671 176.300 -0.586 0.000 1.089 296 D CA 0.169 53.988 54.000 -0.302 0.000 0.883 296 D CB 1.401 42.238 40.800 0.062 0.000 1.029 296 D HN 0.721 nan 8.370 nan 0.000 0.517 297 A N 3.272 125.841 122.820 -0.419 0.000 1.865 297 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 297 A C 2.016 179.651 177.584 0.084 0.000 1.191 297 A CA 1.873 53.860 52.037 -0.083 0.000 0.623 297 A CB -0.879 18.137 19.000 0.026 0.000 0.826 297 A HN 0.586 nan 8.150 nan 0.000 0.444 298 G N -1.253 107.559 108.800 0.020 0.000 2.471 298 G HA2 0.114 4.073 3.960 -0.003 0.000 0.219 298 G HA3 0.114 4.073 3.960 -0.003 0.000 0.219 298 G C 1.449 176.351 174.900 0.003 0.000 1.125 298 G CA 1.247 46.367 45.100 0.035 0.000 0.775 298 G HN 0.839 nan 8.290 nan 0.000 0.548 299 A N 0.234 123.045 122.820 -0.014 0.000 2.081 299 A HA 0.521 4.840 4.320 -0.003 0.000 0.214 299 A C 1.716 179.248 177.584 -0.087 0.000 1.158 299 A CA 0.908 52.927 52.037 -0.030 0.000 0.724 299 A CB -0.297 18.709 19.000 0.010 0.000 0.826 299 A HN 0.506 nan 8.150 nan 0.000 0.463 300 G N -0.865 107.887 108.800 -0.081 0.000 2.651 300 G HA2 0.468 4.426 3.960 -0.003 0.000 0.260 300 G HA3 0.468 4.426 3.960 -0.003 0.000 0.260 300 G C -0.481 174.266 174.900 -0.254 0.000 1.216 300 G CA -0.082 44.980 45.100 -0.064 0.000 0.913 300 G HN 0.561 nan 8.290 nan 0.000 0.535 301 I N -0.997 119.412 120.570 -0.268 0.000 2.787 301 I HA 0.584 4.752 4.170 -0.003 0.000 0.294 301 I C -0.776 175.186 176.117 -0.257 0.000 1.365 301 I CA -0.952 60.126 61.300 -0.370 0.000 1.029 301 I CB 1.981 39.848 38.000 -0.222 0.000 1.313 301 I HN 0.746 nan 8.210 nan 0.000 0.431 302 A N 5.651 128.317 122.820 -0.257 0.000 2.342 302 A HA 0.568 4.886 4.320 -0.003 0.000 0.323 302 A C -0.223 177.323 177.584 -0.063 0.000 1.125 302 A CA -0.527 51.450 52.037 -0.100 0.000 0.785 302 A CB 1.624 20.619 19.000 -0.008 0.000 1.221 302 A HN 0.814 nan 8.150 nan 0.000 0.463 303 L N 2.111 123.332 121.223 -0.004 0.000 2.168 303 L HA 0.205 4.544 4.340 -0.003 0.000 0.203 303 L C 0.797 177.709 176.870 0.070 0.000 1.078 303 L CA 1.813 56.691 54.840 0.065 0.000 0.780 303 L CB -0.381 41.803 42.059 0.208 0.000 0.939 303 L HN 0.942 nan 8.230 nan 0.000 0.451 304 N N -3.390 115.362 118.700 0.086 0.000 3.364 304 N HA 0.050 4.788 4.740 -0.003 0.000 0.294 304 N C -0.755 174.747 175.510 -0.013 0.000 1.562 304 N CA -0.346 52.727 53.050 0.039 0.000 0.862 304 N CB 0.107 38.631 38.487 0.061 0.000 1.691 304 N HN -0.227 nan 8.380 nan 0.000 0.572 305 D N -0.653 119.665 120.400 -0.137 0.000 2.378 305 D HA -0.030 4.609 4.640 -0.003 0.000 0.227 305 D C 0.376 176.454 176.300 -0.371 0.000 1.012 305 D CA 1.073 54.902 54.000 -0.286 0.000 0.905 305 D CB -0.119 40.440 40.800 -0.400 0.000 0.895 305 D HN 0.407 nan 8.370 nan 0.000 0.532 306 H N -1.856 117.258 119.070 0.073 0.000 3.440 306 H HA 0.136 4.691 4.556 -0.003 0.000 0.259 306 H C -0.414 175.043 175.328 0.215 0.000 1.120 306 H CA -0.239 55.868 56.048 0.099 0.000 1.191 306 H CB 0.855 30.663 29.762 0.078 0.000 1.537 306 H HN -0.010 nan 8.280 nan 0.000 0.547 307 F N 2.040 122.048 119.950 0.097 0.000 2.496 307 F HA 0.513 5.039 4.527 -0.003 0.000 0.341 307 F C -0.826 175.003 175.800 0.048 0.000 1.134 307 F CA -1.338 56.705 58.000 0.071 0.000 0.968 307 F CB 1.130 40.167 39.000 0.062 0.000 1.205 307 F HN -0.245 nan 8.300 nan 0.000 0.436 308 V N 5.927 125.744 119.914 -0.162 0.000 3.114 308 V HA 0.541 4.659 4.120 -0.003 0.000 0.308 308 V C -1.607 174.366 176.094 -0.202 0.000 1.168 308 V CA -0.850 61.360 62.300 -0.151 0.000 1.015 308 V CB 2.456 34.303 31.823 0.040 0.000 1.050 308 V HN 0.678 nan 8.190 nan 0.000 0.433 309 K N 4.948 125.269 120.400 -0.132 0.000 2.425 309 K HA 0.618 4.936 4.320 -0.003 0.000 0.259 309 K C -1.557 175.052 176.600 0.016 0.000 0.978 309 K CA -0.561 55.664 56.287 -0.103 0.000 0.883 309 K CB 1.049 33.460 32.500 -0.148 0.000 1.110 309 K HN 0.677 nan 8.250 nan 0.000 0.436 310 L N 5.398 126.651 121.223 0.051 0.000 2.309 310 L HA 0.503 4.841 4.340 -0.003 0.000 0.282 310 L C -0.278 176.569 176.870 -0.038 0.000 1.036 310 L CA -1.170 53.739 54.840 0.115 0.000 0.806 310 L CB 1.332 43.555 42.059 0.274 0.000 1.220 310 L HN 0.474 nan 8.230 nan 0.000 0.429 311 I N 1.970 122.424 120.570 -0.193 0.000 2.404 311 I HA 0.402 4.570 4.170 -0.003 0.000 0.293 311 I C -0.058 175.841 176.117 -0.363 0.000 0.992 311 I CA -0.119 60.997 61.300 -0.306 0.000 1.149 311 I CB 1.649 39.438 38.000 -0.352 0.000 1.315 311 I HN 0.520 nan 8.210 nan 0.000 0.446 312 S N 5.667 121.166 115.700 -0.335 0.000 2.571 312 S HA 0.614 5.083 4.470 -0.003 0.000 0.284 312 S C -1.494 172.927 174.600 -0.299 0.000 1.128 312 S CA -0.500 57.562 58.200 -0.231 0.000 0.970 312 S CB 0.844 64.020 63.200 -0.041 0.000 1.039 312 S HN 0.400 nan 8.310 nan 0.000 0.485 313 W N 3.886 125.048 121.300 -0.231 0.000 2.375 313 W HA 0.655 5.313 4.660 -0.003 0.000 0.336 313 W C -0.556 175.883 176.519 -0.132 0.000 1.160 313 W CA -0.331 56.809 57.345 -0.340 0.000 1.266 313 W CB 0.817 29.593 29.460 -1.141 0.000 1.195 313 W HN 0.657 nan 8.180 nan 0.000 0.599 314 Y N -0.543 119.754 120.300 -0.005 0.000 2.424 314 Y HA 0.240 4.788 4.550 -0.003 0.000 0.323 314 Y C -1.152 174.814 175.900 0.111 0.000 1.174 314 Y CA -2.333 55.796 58.100 0.048 0.000 1.060 314 Y CB 0.487 38.985 38.460 0.064 0.000 1.314 314 Y HN 0.379 nan 8.280 nan 0.000 0.439 315 D N 4.398 124.917 120.400 0.198 0.000 2.402 315 D HA 0.019 4.658 4.640 -0.003 0.000 0.235 315 D C 0.732 177.135 176.300 0.170 0.000 1.226 315 D CA 0.178 54.271 54.000 0.155 0.000 0.918 315 D CB 0.483 41.448 40.800 0.275 0.000 1.043 315 D HN 0.841 nan 8.370 nan 0.000 0.506 316 N N 3.209 121.887 118.700 -0.037 0.000 2.430 316 N HA -0.199 4.539 4.740 -0.003 0.000 0.186 316 N C 0.737 176.381 175.510 0.223 0.000 1.032 316 N CA 0.958 54.065 53.050 0.094 0.000 0.893 316 N CB 0.152 38.574 38.487 -0.108 0.000 0.957 316 N HN 0.570 nan 8.380 nan 0.000 0.442 317 E N -0.308 120.044 120.200 0.253 0.000 2.065 317 E HA 0.056 4.405 4.350 -0.003 0.000 0.191 317 E C 1.351 178.129 176.600 0.298 0.000 0.960 317 E CA 0.254 56.834 56.400 0.300 0.000 0.824 317 E CB -0.192 29.756 29.700 0.415 0.000 0.793 317 E HN 0.124 nan 8.360 nan 0.000 0.459 318 F N 1.552 121.550 119.950 0.079 0.000 2.113 318 F HA -0.051 4.475 4.527 -0.002 0.000 0.297 318 F C 2.292 178.136 175.800 0.073 0.000 1.103 318 F CA 1.617 59.609 58.000 -0.013 0.000 1.248 318 F CB -0.764 38.194 39.000 -0.070 0.000 0.999 318 F HN 0.053 nan 8.300 nan 0.000 0.475 319 G N -1.403 107.589 108.800 0.320 0.000 2.480 319 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.216 319 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.216 319 G C 1.633 176.637 174.900 0.174 0.000 1.200 319 G CA 1.032 46.279 45.100 0.245 0.000 0.782 319 G HN 0.397 nan 8.290 nan 0.000 0.554 320 Y N 1.924 122.302 120.300 0.130 0.000 2.114 320 Y HA -0.205 4.343 4.550 -0.003 0.000 0.282 320 Y C 3.237 179.152 175.900 0.024 0.000 1.165 320 Y CA 1.969 60.123 58.100 0.090 0.000 1.148 320 Y CB -0.372 38.162 38.460 0.123 0.000 0.972 320 Y HN 0.231 nan 8.280 nan 0.000 0.504 321 S N 0.296 116.035 115.700 0.065 0.000 2.359 321 S HA -0.242 4.226 4.470 -0.003 0.000 0.224 321 S C 1.658 176.152 174.600 -0.177 0.000 1.035 321 S CA 1.728 59.882 58.200 -0.076 0.000 1.018 321 S CB -0.536 62.580 63.200 -0.141 0.000 0.876 321 S HN 0.583 nan 8.310 nan 0.000 0.448 322 N N 0.735 119.328 118.700 -0.179 0.000 2.223 322 N HA 0.001 4.740 4.740 -0.003 0.000 0.185 322 N C 1.769 177.181 175.510 -0.163 0.000 1.016 322 N CA 0.702 53.653 53.050 -0.164 0.000 0.863 322 N CB -0.065 38.346 38.487 -0.127 0.000 0.983 322 N HN 0.110 nan 8.380 nan 0.000 0.429 323 R N 0.348 120.733 120.500 -0.191 0.000 2.096 323 R HA 0.019 4.357 4.340 -0.003 0.000 0.235 323 R C 1.950 178.088 176.300 -0.269 0.000 1.127 323 R CA 0.494 56.459 56.100 -0.225 0.000 0.968 323 R CB -1.085 29.068 30.300 -0.245 0.000 0.861 323 R HN 0.174 nan 8.270 nan 0.000 0.440 324 V N 0.617 120.327 119.914 -0.340 0.000 2.332 324 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 324 V C 2.515 178.507 176.094 -0.170 0.000 1.055 324 V CA 1.546 63.685 62.300 -0.268 0.000 1.038 324 V CB -0.430 31.255 31.823 -0.230 0.000 0.651 324 V HN 0.019 nan 8.190 nan 0.000 0.450 325 V N 0.009 119.834 119.914 -0.149 0.000 2.270 325 V HA -0.214 3.905 4.120 -0.003 0.000 0.245 325 V C 2.295 178.326 176.094 -0.106 0.000 1.043 325 V CA 2.085 64.318 62.300 -0.112 0.000 1.014 325 V CB -0.711 31.048 31.823 -0.106 0.000 0.645 325 V HN 0.529 nan 8.190 nan 0.000 0.447 326 D N 0.081 120.407 120.400 -0.123 0.000 2.133 326 D HA -0.187 4.451 4.640 -0.003 0.000 0.195 326 D C 1.962 178.191 176.300 -0.118 0.000 0.997 326 D CA 1.294 55.224 54.000 -0.118 0.000 0.840 326 D CB -0.345 40.368 40.800 -0.146 0.000 0.947 326 D HN 0.328 nan 8.370 nan 0.000 0.452 327 L N 0.307 121.439 121.223 -0.152 0.000 2.017 327 L HA -0.102 4.237 4.340 -0.003 0.000 0.208 327 L C 2.263 179.043 176.870 -0.150 0.000 1.073 327 L CA 1.550 56.292 54.840 -0.164 0.000 0.745 327 L CB -0.494 41.450 42.059 -0.193 0.000 0.894 327 L HN -0.012 nan 8.230 nan 0.000 0.432 328 M N -1.189 118.338 119.600 -0.121 0.000 2.159 328 M HA -0.170 4.309 4.480 -0.003 0.000 0.263 328 M C 2.266 178.587 176.300 0.034 0.000 1.063 328 M CA 1.641 56.918 55.300 -0.039 0.000 1.110 328 M CB -0.574 32.055 32.600 0.049 0.000 1.374 328 M HN 0.445 nan 8.290 nan 0.000 0.411 329 A N -0.527 122.288 122.820 -0.008 0.000 1.933 329 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 329 A C 1.815 179.409 177.584 0.018 0.000 1.175 329 A CA 2.212 54.246 52.037 -0.004 0.000 0.628 329 A CB -1.038 17.949 19.000 -0.021 0.000 0.814 329 A HN 0.582 nan 8.150 nan 0.000 0.444 330 H N -0.267 118.756 119.070 -0.079 0.000 2.326 330 H HA -0.043 4.511 4.556 -0.003 0.000 0.301 330 H C 1.962 177.249 175.328 -0.069 0.000 1.081 330 H CA 2.243 58.257 56.048 -0.057 0.000 1.334 330 H CB -0.309 29.419 29.762 -0.057 0.000 1.385 330 H HN 0.439 nan 8.280 nan 0.000 0.504 331 M N -0.167 119.270 119.600 -0.272 0.000 2.080 331 M HA -0.152 4.326 4.480 -0.003 0.000 0.260 331 M C 2.673 178.964 176.300 -0.016 0.000 1.068 331 M CA 1.624 56.710 55.300 -0.358 0.000 1.109 331 M CB -0.415 31.825 32.600 -0.600 0.000 1.342 331 M HN 0.449 nan 8.290 nan 0.000 0.405 332 A N 0.657 123.535 122.820 0.096 0.000 1.940 332 A HA -0.179 4.140 4.320 -0.003 0.000 0.219 332 A C 2.278 179.856 177.584 -0.010 0.000 1.176 332 A CA 2.222 54.302 52.037 0.072 0.000 0.631 332 A CB -0.988 18.004 19.000 -0.013 0.000 0.814 332 A HN 0.620 nan 8.150 nan 0.000 0.446 333 S N -1.280 114.385 115.700 -0.058 0.000 2.555 333 S HA -0.002 4.466 4.470 -0.003 0.000 0.230 333 S C 1.367 175.924 174.600 -0.071 0.000 0.978 333 S CA 1.003 59.166 58.200 -0.062 0.000 0.934 333 S CB -0.054 63.112 63.200 -0.058 0.000 0.766 333 S HN 0.443 nan 8.310 nan 0.000 0.533 334 K N 0.658 121.015 120.400 -0.072 0.000 2.353 334 K HA 0.306 4.625 4.320 -0.003 0.000 0.195 334 K C 0.404 177.010 176.600 0.010 0.000 1.031 334 K CA 0.025 56.290 56.287 -0.036 0.000 1.079 334 K CB 0.072 32.568 32.500 -0.008 0.000 0.857 334 K HN 0.425 nan 8.250 nan 0.000 0.535 335 E N 0.000 120.218 120.200 0.029 0.000 2.725 335 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 335 E CA 0.000 56.422 56.400 0.036 0.000 0.976 335 E CB 0.000 29.721 29.700 0.034 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440