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 3fkn_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGXXX HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.055 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.714 29.700 0.023 0.000 0.812 5 R N 4.429 124.977 120.500 0.079 0.000 2.421 5 R HA 0.231 4.578 4.340 0.010 0.000 0.305 5 R C -1.796 174.573 176.300 0.115 0.000 1.039 5 R CA -0.861 55.319 56.100 0.133 0.000 1.003 5 R CB 0.372 30.765 30.300 0.154 0.000 0.959 5 R HN 0.308 nan 8.270 nan 0.000 0.427 6 P HA 0.058 nan 4.420 nan 0.000 0.273 6 P C -0.781 176.555 177.300 0.059 0.000 1.250 6 P CA -0.265 62.814 63.100 -0.036 0.000 0.793 6 P CB 0.561 32.104 31.700 -0.261 0.000 1.011 7 T N 1.374 115.927 114.554 -0.001 0.000 2.832 7 T HA 0.347 4.703 4.350 0.010 0.000 0.296 7 T C -0.072 174.649 174.700 0.034 0.000 0.968 7 T CA 0.267 62.427 62.100 0.099 0.000 1.107 7 T CB -0.260 68.645 68.868 0.061 0.000 0.916 7 T HN 0.112 nan 8.240 nan 0.000 0.517 8 F N 2.723 122.691 119.950 0.030 0.000 2.425 8 F HA 0.545 5.078 4.527 0.010 0.000 0.331 8 F C 0.107 175.983 175.800 0.127 0.000 1.085 8 F CA -1.240 56.774 58.000 0.023 0.000 1.028 8 F CB 1.008 39.991 39.000 -0.029 0.000 1.177 8 F HN 0.583 nan 8.300 nan 0.000 0.487 9 Y N -0.344 120.037 120.300 0.134 0.000 2.524 9 Y HA 0.830 5.386 4.550 0.010 0.000 0.344 9 Y C -0.838 175.148 175.900 0.142 0.000 1.012 9 Y CA -1.586 56.581 58.100 0.112 0.000 1.068 9 Y CB 1.273 39.768 38.460 0.058 0.000 1.249 9 Y HN 0.492 nan 8.280 nan 0.000 0.468 10 R N 2.062 122.655 120.500 0.154 0.000 2.604 10 R HA 0.501 4.847 4.340 0.010 0.000 0.287 10 R C -1.324 175.052 176.300 0.126 0.000 0.970 10 R CA -0.952 55.206 56.100 0.096 0.000 0.946 10 R CB 1.845 32.219 30.300 0.124 0.000 1.127 10 R HN 0.876 nan 8.270 nan 0.000 0.473 11 Q N 1.262 121.131 119.800 0.115 0.000 2.403 11 Q HA 0.113 4.459 4.340 0.010 0.000 0.267 11 Q C -1.742 174.343 176.000 0.142 0.000 0.991 11 Q CA -0.504 55.373 55.803 0.123 0.000 0.906 11 Q CB 2.219 31.013 28.738 0.093 0.000 1.422 11 Q HN 0.601 nan 8.270 nan 0.000 0.400 12 E N 3.838 124.103 120.200 0.108 0.000 2.200 12 E HA 0.326 4.682 4.350 0.010 0.000 0.283 12 E C -0.666 175.958 176.600 0.040 0.000 1.015 12 E CA 0.124 56.589 56.400 0.109 0.000 0.819 12 E CB 0.793 30.544 29.700 0.086 0.000 1.081 12 E HN 0.685 nan 8.360 nan 0.000 0.397 13 L N 3.159 124.399 121.223 0.028 0.000 3.609 13 L HA 0.214 4.560 4.340 0.010 0.000 0.177 13 L C 0.246 177.097 176.870 -0.032 0.000 1.172 13 L CA -0.313 54.452 54.840 -0.126 0.000 0.849 13 L CB 0.211 41.947 42.059 -0.539 0.000 1.539 13 L HN 0.420 nan 8.230 nan 0.000 0.623 14 N N 1.875 120.614 118.700 0.064 0.000 3.298 14 N HA 0.078 4.824 4.740 0.010 0.000 0.292 14 N C -0.468 175.127 175.510 0.141 0.000 1.271 14 N CA -0.133 52.991 53.050 0.125 0.000 1.184 14 N CB 0.110 38.724 38.487 0.211 0.000 1.452 14 N HN 0.190 nan 8.380 nan 0.000 0.534 15 K N -1.905 118.549 120.400 0.091 0.000 2.945 15 K HA -0.284 4.042 4.320 0.010 0.000 0.248 15 K C -0.196 176.462 176.600 0.097 0.000 0.911 15 K CA 0.756 57.089 56.287 0.077 0.000 0.672 15 K CB -2.002 30.524 32.500 0.045 0.000 1.291 15 K HN 0.310 nan 8.250 nan 0.000 0.483 16 T N -0.126 114.529 114.554 0.168 0.000 2.883 16 T HA 0.607 4.963 4.350 0.010 0.000 0.296 16 T C -0.918 173.944 174.700 0.270 0.000 1.117 16 T CA -0.977 61.221 62.100 0.164 0.000 1.006 16 T CB 1.237 70.164 68.868 0.098 0.000 1.191 16 T HN 0.271 nan 8.240 nan 0.000 0.508 17 I N 3.094 123.783 120.570 0.198 0.000 2.301 17 I HA 0.295 4.471 4.170 0.010 0.000 0.292 17 I C -0.671 175.636 176.117 0.316 0.000 1.046 17 I CA -0.492 60.952 61.300 0.239 0.000 1.282 17 I CB 0.564 38.651 38.000 0.145 0.000 1.409 17 I HN 0.531 nan 8.210 nan 0.000 0.484 18 W N 5.750 127.122 121.300 0.120 0.000 2.311 18 W HA 0.329 4.995 4.660 0.010 0.000 0.310 18 W C 0.474 177.036 176.519 0.072 0.000 1.274 18 W CA -0.444 57.023 57.345 0.203 0.000 1.215 18 W CB 0.429 29.988 29.460 0.165 0.000 1.227 18 W HN 0.395 nan 8.180 nan 0.000 0.523 19 E N 3.293 123.632 120.200 0.232 0.000 2.186 19 E HA 0.451 4.807 4.350 0.010 0.000 0.255 19 E C -1.158 175.447 176.600 0.009 0.000 0.881 19 E CA -0.496 55.960 56.400 0.094 0.000 0.752 19 E CB 0.893 30.678 29.700 0.143 0.000 1.176 19 E HN 0.335 nan 8.360 nan 0.000 0.421 20 V N 1.388 121.217 119.914 -0.142 0.000 2.962 20 V HA 0.720 4.846 4.120 0.010 0.000 0.313 20 V C -2.770 172.948 176.094 -0.627 0.000 1.099 20 V CA -2.906 59.159 62.300 -0.392 0.000 0.971 20 V CB 1.595 33.290 31.823 -0.214 0.000 1.028 20 V HN 0.478 nan 8.190 nan 0.000 0.430 21 P HA 0.162 nan 4.420 nan 0.000 0.267 21 P C 0.626 177.780 177.300 -0.243 0.000 1.200 21 P CA 0.263 62.836 63.100 -0.878 0.000 0.772 21 P CB 0.415 31.571 31.700 -0.906 0.000 0.855 22 E N 2.503 122.633 120.200 -0.117 0.000 2.171 22 E HA -0.285 4.072 4.350 0.010 0.000 0.197 22 E C 1.883 178.419 176.600 -0.106 0.000 0.997 22 E CA 1.064 57.462 56.400 -0.003 0.000 0.810 22 E CB -0.213 29.430 29.700 -0.095 0.000 0.738 22 E HN 0.514 nan 8.360 nan 0.000 0.467 23 R N 0.663 120.985 120.500 -0.298 0.000 2.139 23 R HA -0.162 4.184 4.340 0.010 0.000 0.243 23 R C 0.251 176.291 176.300 -0.434 0.000 1.145 23 R CA 1.083 56.920 56.100 -0.439 0.000 0.976 23 R CB -0.662 29.242 30.300 -0.660 0.000 0.866 23 R HN 0.159 nan 8.270 nan 0.000 0.449 24 Y N 2.052 122.327 120.300 -0.041 0.000 2.425 24 Y HA 0.268 4.824 4.550 0.010 0.000 0.347 24 Y C 0.360 176.356 175.900 0.160 0.000 0.976 24 Y CA -0.842 57.275 58.100 0.029 0.000 1.190 24 Y CB 0.955 39.424 38.460 0.015 0.000 1.136 24 Y HN 0.011 nan 8.280 nan 0.000 0.517 25 Q N 2.036 122.006 119.800 0.283 0.000 2.416 25 Q HA 0.317 4.663 4.340 0.010 0.000 0.279 25 Q C -0.236 175.906 176.000 0.238 0.000 1.101 25 Q CA -0.942 55.011 55.803 0.250 0.000 0.830 25 Q CB 1.785 30.633 28.738 0.183 0.000 1.402 25 Q HN 0.749 nan 8.270 nan 0.000 0.445 26 N N 0.150 118.954 118.700 0.174 0.000 2.738 26 N HA -0.196 4.551 4.740 0.010 0.000 0.249 26 N C -0.866 174.699 175.510 0.092 0.000 1.047 26 N CA 0.339 53.457 53.050 0.114 0.000 0.707 26 N CB -1.607 36.937 38.487 0.095 0.000 0.937 26 N HN 0.385 nan 8.380 nan 0.000 0.545 27 L N 0.397 121.669 121.223 0.081 0.000 2.462 27 L HA 0.182 4.528 4.340 0.010 0.000 0.272 27 L C 0.876 177.699 176.870 -0.079 0.000 1.166 27 L CA 0.940 55.770 54.840 -0.017 0.000 0.880 27 L CB 0.914 42.925 42.059 -0.080 0.000 1.142 27 L HN 0.252 nan 8.230 nan 0.000 0.473 28 S N 4.931 120.575 115.700 -0.093 0.000 2.677 28 S HA 0.596 5.072 4.470 0.010 0.000 0.283 28 S C -2.657 171.878 174.600 -0.109 0.000 1.159 28 S CA -1.407 56.739 58.200 -0.090 0.000 1.001 28 S CB 1.352 64.533 63.200 -0.031 0.000 1.032 28 S HN 0.223 nan 8.310 nan 0.000 0.487 29 P HA 0.144 nan 4.420 nan 0.000 0.265 29 P C -0.801 176.489 177.300 -0.017 0.000 1.187 29 P CA -0.162 62.879 63.100 -0.100 0.000 0.766 29 P CB 0.477 32.122 31.700 -0.092 0.000 0.820 30 V N -0.847 119.090 119.914 0.038 0.000 3.040 30 V HA 0.881 5.007 4.120 0.010 0.000 0.312 30 V C 0.935 177.124 176.094 0.159 0.000 1.115 30 V CA -0.137 62.223 62.300 0.101 0.000 0.998 30 V CB 1.176 33.077 31.823 0.129 0.000 1.042 30 V HN 0.772 nan 8.190 nan 0.000 0.433 31 G N 2.107 110.985 108.800 0.129 0.000 2.205 31 G HA2 -0.169 3.798 3.960 0.010 0.000 0.261 31 G HA3 -0.169 3.798 3.960 0.010 0.000 0.261 31 G C 0.698 175.492 174.900 -0.177 0.000 0.980 31 G CA 0.626 45.664 45.100 -0.104 0.000 0.632 31 G HN 2.739 nan 8.290 nan 0.000 0.533 32 S N -2.161 113.500 115.700 -0.065 0.000 3.447 32 S HA 0.233 4.709 4.470 0.010 0.000 0.371 32 S C 2.430 176.981 174.600 -0.082 0.000 0.951 32 S CA 1.429 59.593 58.200 -0.060 0.000 1.269 32 S CB -1.693 61.475 63.200 -0.053 0.000 0.919 32 S HN 2.820 nan 8.310 nan 0.000 0.516 33 G N 0.729 109.490 108.800 -0.065 0.000 2.284 33 G HA2 -0.092 3.875 3.960 0.010 0.000 0.247 33 G HA3 -0.092 3.875 3.960 0.010 0.000 0.247 33 G C 1.143 175.981 174.900 -0.103 0.000 1.012 33 G CA 1.052 46.117 45.100 -0.058 0.000 0.618 33 G HN 2.065 nan 8.290 nan 0.000 0.521 34 A N -0.347 122.339 122.820 -0.224 0.000 1.933 34 A HA 0.246 4.573 4.320 0.010 0.000 0.218 34 A C 1.911 179.340 177.584 -0.260 0.000 1.175 34 A CA 2.195 54.042 52.037 -0.317 0.000 0.628 34 A CB -0.441 18.244 19.000 -0.525 0.000 0.814 34 A HN 0.816 nan 8.150 nan 0.000 0.444 35 Y N -0.668 119.628 120.300 -0.007 0.000 2.466 35 Y HA 0.406 4.962 4.550 0.011 0.000 0.272 35 Y C 1.648 177.534 175.900 -0.022 0.000 1.169 35 Y CA -0.101 57.991 58.100 -0.013 0.000 1.285 35 Y CB -0.578 37.880 38.460 -0.002 0.000 1.078 35 Y HN 0.543 nan 8.280 nan 0.000 0.523 36 G N -0.362 108.485 108.800 0.079 0.000 2.451 36 G HA2 -0.216 3.750 3.960 0.010 0.000 0.208 36 G HA3 -0.216 3.750 3.960 0.010 0.000 0.208 36 G C -0.448 174.499 174.900 0.078 0.000 1.248 36 G CA -0.390 44.734 45.100 0.040 0.000 0.989 36 G HN 0.068 nan 8.290 nan 0.000 0.559 37 S N 0.145 115.892 115.700 0.078 0.000 3.483 37 S HA 0.538 5.014 4.470 0.010 0.000 0.274 37 S C -0.053 174.754 174.600 0.344 0.000 1.289 37 S CA -0.049 58.270 58.200 0.199 0.000 0.938 37 S CB -0.512 62.772 63.200 0.139 0.000 1.453 37 S HN 1.170 nan 8.310 nan 0.000 0.494 38 V N 4.235 124.320 119.914 0.286 0.000 2.540 38 V HA 0.497 4.623 4.120 0.010 0.000 0.302 38 V C -0.163 176.012 176.094 0.136 0.000 1.035 38 V CA -0.820 61.638 62.300 0.264 0.000 0.873 38 V CB 1.620 33.557 31.823 0.190 0.000 0.992 38 V HN 0.734 nan 8.190 nan 0.000 0.428 39 C N 3.634 122.978 119.300 0.073 0.000 2.507 39 C HA 0.847 5.314 4.460 0.010 0.000 0.319 39 C C 0.796 175.781 174.990 -0.009 0.000 1.208 39 C CA -0.801 58.152 59.018 -0.108 0.000 1.619 39 C CB 1.253 28.732 27.740 -0.435 0.000 2.230 39 C HN 1.015 nan 8.230 nan 0.000 0.492 40 A N 2.211 125.028 122.820 -0.005 0.000 2.351 40 A HA 0.820 5.146 4.320 0.010 0.000 0.257 40 A C 0.046 177.660 177.584 0.049 0.000 1.087 40 A CA 0.252 52.309 52.037 0.033 0.000 0.798 40 A CB 0.317 19.342 19.000 0.042 0.000 1.033 40 A HN 1.649 nan 8.150 nan 0.000 0.488 41 A N 0.401 123.284 122.820 0.104 0.000 2.610 41 A HA 0.625 4.952 4.320 0.010 0.000 0.291 41 A C -1.421 176.320 177.584 0.261 0.000 1.086 41 A CA -0.474 51.666 52.037 0.171 0.000 0.677 41 A CB 0.693 19.795 19.000 0.171 0.000 1.278 41 A HN 1.498 nan 8.150 nan 0.000 0.414 42 F N 1.536 121.562 119.950 0.126 0.000 2.411 42 F HA 0.545 5.078 4.527 0.011 0.000 0.352 42 F C -0.251 175.635 175.800 0.142 0.000 1.123 42 F CA -0.869 57.196 58.000 0.108 0.000 1.044 42 F CB 1.286 40.322 39.000 0.061 0.000 1.135 42 F HN 0.540 nan 8.300 nan 0.000 0.461 43 D N 4.071 124.214 120.400 -0.429 0.000 2.393 43 D HA 0.086 4.732 4.640 0.010 0.000 0.232 43 D C 1.243 177.044 176.300 -0.831 0.000 1.192 43 D CA 0.105 53.849 54.000 -0.425 0.000 0.882 43 D CB 1.063 41.787 40.800 -0.126 0.000 1.038 43 D HN 0.680 nan 8.370 nan 0.000 0.499 44 T N 1.042 115.215 114.554 -0.635 0.000 2.962 44 T HA -0.144 4.212 4.350 0.010 0.000 0.270 44 T C 1.619 176.138 174.700 -0.301 0.000 1.088 44 T CA 0.792 62.627 62.100 -0.443 0.000 1.127 44 T CB 0.021 68.804 68.868 -0.141 0.000 0.883 44 T HN 0.355 nan 8.240 nan 0.000 0.493 45 K N 1.260 121.469 120.400 -0.318 0.000 2.116 45 K HA -0.063 4.263 4.320 0.010 0.000 0.203 45 K C 2.273 178.772 176.600 -0.168 0.000 1.052 45 K CA 1.619 57.776 56.287 -0.217 0.000 0.952 45 K CB -0.094 32.271 32.500 -0.224 0.000 0.729 45 K HN 0.595 nan 8.250 nan 0.000 0.446 46 T N -4.451 109.983 114.554 -0.201 0.000 2.990 46 T HA 0.220 4.576 4.350 0.010 0.000 0.250 46 T C 1.240 175.870 174.700 -0.116 0.000 1.041 46 T CA 0.473 62.498 62.100 -0.124 0.000 1.010 46 T CB 0.687 69.503 68.868 -0.086 0.000 1.003 46 T HN 0.305 nan 8.240 nan 0.000 0.499 47 G N 1.552 110.206 108.800 -0.243 0.000 2.148 47 G HA2 -0.202 3.764 3.960 0.010 0.000 0.254 47 G HA3 -0.202 3.764 3.960 0.010 0.000 0.254 47 G C -0.100 174.781 174.900 -0.031 0.000 0.981 47 G CA 0.233 45.252 45.100 -0.134 0.000 0.670 47 G HN 0.633 nan 8.290 nan 0.000 0.528 48 L N 0.311 121.453 121.223 -0.134 0.000 2.334 48 L HA 0.501 4.848 4.340 0.010 0.000 0.277 48 L C 1.169 178.074 176.870 0.058 0.000 1.075 48 L CA -0.944 53.904 54.840 0.013 0.000 0.804 48 L CB 0.956 43.014 42.059 -0.001 0.000 1.174 48 L HN 0.086 nan 8.230 nan 0.000 0.438 49 R N 2.298 122.909 120.500 0.185 0.000 2.316 49 R HA 0.363 4.709 4.340 0.010 0.000 0.314 49 R C -0.552 175.823 176.300 0.125 0.000 1.069 49 R CA -0.290 55.934 56.100 0.206 0.000 0.959 49 R CB 0.884 31.298 30.300 0.191 0.000 0.987 49 R HN 0.493 nan 8.270 nan 0.000 0.446 50 V N -0.678 119.302 119.914 0.109 0.000 3.001 50 V HA 0.896 5.022 4.120 0.010 0.000 0.314 50 V C -0.453 175.668 176.094 0.045 0.000 1.099 50 V CA -1.228 61.106 62.300 0.056 0.000 0.989 50 V CB 2.042 33.890 31.823 0.042 0.000 1.040 50 V HN 0.757 nan 8.190 nan 0.000 0.434 51 A N 2.273 125.102 122.820 0.015 0.000 2.288 51 A HA 0.821 5.147 4.320 0.010 0.000 0.320 51 A C -0.590 176.999 177.584 0.007 0.000 1.217 51 A CA -0.619 51.425 52.037 0.012 0.000 0.840 51 A CB 1.210 20.202 19.000 -0.014 0.000 1.179 51 A HN 1.338 nan 8.150 nan 0.000 0.504 52 V N 3.270 123.224 119.914 0.067 0.000 2.357 52 V HA 0.381 4.507 4.120 0.010 0.000 0.284 52 V C 0.170 176.428 176.094 0.273 0.000 1.018 52 V CA -0.590 61.790 62.300 0.134 0.000 0.841 52 V CB 1.286 33.254 31.823 0.241 0.000 0.991 52 V HN 0.876 nan 8.190 nan 0.000 0.437 53 K N 4.671 125.122 120.400 0.085 0.000 2.265 53 K HA 0.441 4.767 4.320 0.010 0.000 0.267 53 K C -0.440 176.014 176.600 -0.244 0.000 0.994 53 K CA -0.665 55.632 56.287 0.016 0.000 0.860 53 K CB 1.122 33.587 32.500 -0.058 0.000 1.099 53 K HN 0.650 nan 8.250 nan 0.000 0.448 54 K N 6.055 126.173 120.400 -0.470 0.000 2.211 54 K HA 0.245 4.571 4.320 0.010 0.000 0.275 54 K C -0.571 175.657 176.600 -0.620 0.000 1.024 54 K CA -0.563 55.145 56.287 -0.966 0.000 0.887 54 K CB 0.715 32.177 32.500 -1.730 0.000 1.084 54 K HN 0.596 nan 8.250 nan 0.000 0.463 55 L N 3.854 124.716 121.223 -0.602 0.000 2.367 55 L HA 0.104 4.451 4.340 0.010 0.000 0.275 55 L C 0.288 176.895 176.870 -0.438 0.000 1.129 55 L CA -0.348 54.227 54.840 -0.442 0.000 0.839 55 L CB 1.189 42.997 42.059 -0.419 0.000 1.133 55 L HN 0.735 nan 8.230 nan 0.000 0.453 56 S N 3.087 118.588 115.700 -0.331 0.000 2.474 56 S HA 0.347 4.823 4.470 0.010 0.000 0.276 56 S C 0.210 174.622 174.600 -0.314 0.000 1.227 56 S CA -0.915 57.111 58.200 -0.290 0.000 1.050 56 S CB 0.860 63.935 63.200 -0.207 0.000 0.939 56 S HN 0.612 nan 8.310 nan 0.000 0.490 57 R N 1.751 122.067 120.500 -0.307 0.000 2.879 57 R HA -0.119 4.227 4.340 0.010 0.000 0.241 57 R C -1.896 174.170 176.300 -0.389 0.000 0.845 57 R CA 0.660 56.578 56.100 -0.304 0.000 0.599 57 R CB -1.327 28.813 30.300 -0.267 0.000 1.213 57 R HN 0.628 nan 8.270 nan 0.000 0.510 58 P HA -0.114 nan 4.420 nan 0.000 0.233 58 P C 0.061 176.828 177.300 -0.890 0.000 1.167 58 P CA 1.185 63.803 63.100 -0.803 0.000 0.770 58 P CB 0.269 31.274 31.700 -1.159 0.000 0.837 59 F N -0.140 119.741 119.950 -0.115 0.000 2.835 59 F HA 0.271 4.804 4.527 0.010 0.000 0.342 59 F C 1.969 177.747 175.800 -0.037 0.000 1.202 59 F CA -0.579 57.392 58.000 -0.049 0.000 1.240 59 F CB -0.100 38.859 39.000 -0.068 0.000 1.005 59 F HN -0.148 nan 8.300 nan 0.000 0.507 60 Q N 0.390 120.197 119.800 0.012 0.000 2.297 60 Q HA 0.040 4.386 4.340 0.010 0.000 0.204 60 Q C 0.705 176.749 176.000 0.074 0.000 0.962 60 Q CA 1.002 56.793 55.803 -0.019 0.000 0.879 60 Q CB 0.121 28.748 28.738 -0.184 0.000 0.947 60 Q HN 0.348 nan 8.270 nan 0.000 0.462 61 S N -1.749 114.057 115.700 0.176 0.000 2.671 61 S HA 0.403 4.880 4.470 0.010 0.000 0.277 61 S C 0.546 175.255 174.600 0.181 0.000 1.165 61 S CA -0.914 57.402 58.200 0.195 0.000 0.822 61 S CB 0.474 63.835 63.200 0.268 0.000 1.150 61 S HN 0.133 nan 8.310 nan 0.000 0.479 62 I N 0.941 121.600 120.570 0.149 0.000 2.163 62 I HA -0.158 4.019 4.170 0.010 0.000 0.243 62 I C 1.928 178.066 176.117 0.035 0.000 1.085 62 I CA 1.201 62.606 61.300 0.175 0.000 1.347 62 I CB -0.354 37.759 38.000 0.187 0.000 1.044 62 I HN 0.600 nan 8.210 nan 0.000 0.408 63 I N 0.454 121.000 120.570 -0.040 0.000 2.163 63 I HA -0.309 3.868 4.170 0.010 0.000 0.243 63 I C 2.521 178.488 176.117 -0.250 0.000 1.085 63 I CA 2.073 63.263 61.300 -0.183 0.000 1.347 63 I CB -1.820 36.027 38.000 -0.254 0.000 1.044 63 I HN 0.329 nan 8.210 nan 0.000 0.408 64 H N 0.748 119.769 119.070 -0.081 0.000 2.357 64 H HA 0.017 4.579 4.556 0.010 0.000 0.301 64 H C 2.318 177.565 175.328 -0.135 0.000 1.082 64 H CA 1.522 57.500 56.048 -0.117 0.000 1.342 64 H CB -0.127 29.567 29.762 -0.114 0.000 1.389 64 H HN 0.343 nan 8.280 nan 0.000 0.511 65 A N 1.100 123.968 122.820 0.079 0.000 1.908 65 A HA -0.239 4.087 4.320 0.010 0.000 0.218 65 A C 2.148 179.707 177.584 -0.041 0.000 1.181 65 A CA 1.898 54.049 52.037 0.189 0.000 0.627 65 A CB -0.450 18.804 19.000 0.422 0.000 0.818 65 A HN 0.378 nan 8.150 nan 0.000 0.445 66 K N -0.644 119.473 120.400 -0.472 0.000 2.097 66 K HA -0.110 4.216 4.320 0.010 0.000 0.205 66 K C 2.324 178.723 176.600 -0.336 0.000 1.050 66 K CA 1.203 56.942 56.287 -0.913 0.000 0.938 66 K CB -0.176 31.619 32.500 -1.176 0.000 0.718 66 K HN 0.426 nan 8.250 nan 0.000 0.442 67 R N 0.007 120.376 120.500 -0.218 0.000 2.081 67 R HA -0.097 4.249 4.340 0.010 0.000 0.235 67 R C 1.835 178.076 176.300 -0.097 0.000 1.131 67 R CA 1.941 57.963 56.100 -0.130 0.000 0.960 67 R CB -0.253 29.964 30.300 -0.139 0.000 0.856 67 R HN 0.199 nan 8.270 nan 0.000 0.436 68 T N 0.064 114.557 114.554 -0.101 0.000 2.708 68 T HA -0.209 4.147 4.350 0.010 0.000 0.266 68 T C 1.359 176.070 174.700 0.018 0.000 1.037 68 T CA 1.598 63.638 62.100 -0.101 0.000 1.146 68 T CB -0.492 68.232 68.868 -0.240 0.000 0.865 68 T HN 0.362 nan 8.240 nan 0.000 0.435 69 Y N 2.197 122.472 120.300 -0.041 0.000 2.181 69 Y HA -0.130 4.426 4.550 0.011 0.000 0.288 69 Y C 2.661 178.475 175.900 -0.143 0.000 1.146 69 Y CA 1.502 59.576 58.100 -0.042 0.000 1.164 69 Y CB -0.297 38.149 38.460 -0.023 0.000 0.982 69 Y HN -0.005 nan 8.280 nan 0.000 0.515 70 R N 0.435 120.859 120.500 -0.127 0.000 2.080 70 R HA -0.247 4.099 4.340 0.010 0.000 0.236 70 R C 2.383 178.652 176.300 -0.052 0.000 1.137 70 R CA 2.117 58.200 56.100 -0.027 0.000 0.943 70 R CB -0.518 29.880 30.300 0.163 0.000 0.846 70 R HN 0.561 nan 8.270 nan 0.000 0.431 71 E N 0.042 120.196 120.200 -0.077 0.000 2.077 71 E HA -0.222 4.134 4.350 0.010 0.000 0.193 71 E C 2.013 178.560 176.600 -0.087 0.000 0.989 71 E CA 1.244 57.584 56.400 -0.100 0.000 0.800 71 E CB -0.099 29.520 29.700 -0.135 0.000 0.746 71 E HN 0.285 nan 8.360 nan 0.000 0.452 72 L N 1.214 122.376 121.223 -0.102 0.000 2.017 72 L HA -0.150 4.196 4.340 0.010 0.000 0.208 72 L C 2.295 179.125 176.870 -0.068 0.000 1.073 72 L CA 1.642 56.437 54.840 -0.075 0.000 0.745 72 L CB -0.483 41.555 42.059 -0.036 0.000 0.894 72 L HN 0.039 nan 8.230 nan 0.000 0.432 73 R N -0.308 120.066 120.500 -0.210 0.000 2.094 73 R HA -0.162 4.184 4.340 0.010 0.000 0.239 73 R C 2.312 178.705 176.300 0.154 0.000 1.137 73 R CA 1.944 57.975 56.100 -0.115 0.000 0.943 73 R CB -1.220 28.846 30.300 -0.389 0.000 0.850 73 R HN 0.416 nan 8.270 nan 0.000 0.433 74 L N 0.468 121.767 121.223 0.127 0.000 1.994 74 L HA -0.190 4.156 4.340 0.010 0.000 0.208 74 L C 2.589 179.613 176.870 0.257 0.000 1.071 74 L CA 1.263 56.185 54.840 0.136 0.000 0.745 74 L CB -0.513 41.640 42.059 0.157 0.000 0.892 74 L HN 0.129 nan 8.230 nan 0.000 0.431 75 L N -0.564 120.781 121.223 0.204 0.000 2.083 75 L HA -0.222 4.124 4.340 0.010 0.000 0.209 75 L C 2.601 179.601 176.870 0.216 0.000 1.083 75 L CA 1.299 56.274 54.840 0.226 0.000 0.752 75 L CB -0.433 41.675 42.059 0.083 0.000 0.899 75 L HN 0.216 nan 8.230 nan 0.000 0.433 76 K N -1.296 119.222 120.400 0.197 0.000 2.211 76 K HA -0.189 4.137 4.320 0.010 0.000 0.203 76 K C 2.079 178.822 176.600 0.239 0.000 1.050 76 K CA 0.829 57.263 56.287 0.244 0.000 0.945 76 K CB -0.158 32.481 32.500 0.231 0.000 0.732 76 K HN 0.396 nan 8.250 nan 0.000 0.451 77 H N -0.068 119.094 119.070 0.152 0.000 2.403 77 H HA 0.073 4.635 4.556 0.010 0.000 0.298 77 H C 0.231 175.642 175.328 0.138 0.000 1.059 77 H CA 0.456 56.585 56.048 0.134 0.000 1.363 77 H CB 0.394 30.202 29.762 0.076 0.000 1.410 77 H HN -0.010 nan 8.280 nan 0.000 0.528 78 M N 2.168 121.873 119.600 0.175 0.000 2.292 78 M HA 0.097 4.583 4.480 0.010 0.000 0.342 78 M C -0.366 175.969 176.300 0.058 0.000 1.538 78 M CA 0.719 56.101 55.300 0.138 0.000 1.163 78 M CB 0.330 32.921 32.600 -0.014 0.000 1.823 78 M HN 0.027 nan 8.290 nan 0.000 0.462 79 K N 3.036 123.442 120.400 0.011 0.000 2.753 79 K HA 0.380 4.707 4.320 0.010 0.000 0.185 79 K C -1.147 175.274 176.600 -0.299 0.000 1.071 79 K CA -0.309 55.932 56.287 -0.076 0.000 0.999 79 K CB 0.996 33.490 32.500 -0.009 0.000 1.244 79 K HN 0.641 nan 8.250 nan 0.000 0.594 80 H N -0.551 118.213 119.070 -0.510 0.000 3.038 80 H HA 0.135 4.697 4.556 0.009 0.000 0.362 80 H C 0.290 175.405 175.328 -0.354 0.000 1.167 80 H CA -0.468 55.201 56.048 -0.631 0.000 1.197 80 H CB 1.548 30.555 29.762 -1.258 0.000 1.840 80 H HN 0.291 nan 8.280 nan 0.000 0.540 81 E N 1.943 121.831 120.200 -0.519 0.000 2.118 81 E HA -0.186 4.170 4.350 0.010 0.000 0.195 81 E C 0.287 176.812 176.600 -0.124 0.000 0.992 81 E CA 1.489 57.718 56.400 -0.285 0.000 0.804 81 E CB 0.048 29.564 29.700 -0.307 0.000 0.741 81 E HN 0.576 nan 8.360 nan 0.000 0.458 82 N N -0.287 118.468 118.700 0.091 0.000 2.268 82 N HA 0.069 4.815 4.740 0.010 0.000 0.204 82 N C -1.199 174.286 175.510 -0.040 0.000 1.124 82 N CA -0.209 52.850 53.050 0.016 0.000 0.838 82 N CB 1.194 39.669 38.487 -0.019 0.000 0.994 82 N HN -0.156 nan 8.380 nan 0.000 0.489 83 V N 1.439 121.327 119.914 -0.044 0.000 2.638 83 V HA 0.270 4.396 4.120 0.010 0.000 0.306 83 V C -0.100 176.004 176.094 0.017 0.000 1.052 83 V CA -0.992 61.250 62.300 -0.098 0.000 0.885 83 V CB 2.127 33.762 31.823 -0.313 0.000 0.999 83 V HN 0.101 nan 8.190 nan 0.000 0.424 84 I N 4.209 124.887 120.570 0.181 0.000 2.742 84 I HA 0.184 4.360 4.170 0.010 0.000 0.287 84 I C 1.061 177.345 176.117 0.278 0.000 1.186 84 I CA 1.195 62.639 61.300 0.239 0.000 1.417 84 I CB 0.283 38.432 38.000 0.247 0.000 1.377 84 I HN 0.824 nan 8.210 nan 0.000 0.556 85 G N 6.576 115.500 108.800 0.207 0.000 3.016 85 G HA2 0.586 4.552 3.960 0.010 0.000 0.270 85 G HA3 0.586 4.552 3.960 0.010 0.000 0.270 85 G C -1.272 173.730 174.900 0.170 0.000 1.352 85 G CA -0.588 44.628 45.100 0.193 0.000 1.060 85 G HN 0.368 nan 8.290 nan 0.000 0.538 86 L N 0.582 121.912 121.223 0.179 0.000 2.265 86 L HA 0.456 4.802 4.340 0.010 0.000 0.289 86 L C 1.045 178.046 176.870 0.219 0.000 1.033 86 L CA -0.350 54.574 54.840 0.140 0.000 0.814 86 L CB 1.224 43.366 42.059 0.138 0.000 1.203 86 L HN 0.511 nan 8.230 nan 0.000 0.423 87 L N 2.287 123.568 121.223 0.096 0.000 2.179 87 L HA 0.166 4.513 4.340 0.010 0.000 0.208 87 L C -0.010 177.012 176.870 0.254 0.000 1.096 87 L CA 0.663 55.581 54.840 0.130 0.000 0.779 87 L CB 0.022 42.062 42.059 -0.032 0.000 0.922 87 L HN 0.623 nan 8.230 nan 0.000 0.443 88 D N -1.998 118.403 120.400 0.001 0.000 2.663 88 D HA 0.397 5.043 4.640 0.010 0.000 0.233 88 D C -1.664 174.340 176.300 -0.493 0.000 1.240 88 D CA -0.196 53.713 54.000 -0.152 0.000 0.774 88 D CB 2.610 43.555 40.800 0.241 0.000 1.443 88 D HN -0.287 nan 8.370 nan 0.000 0.441 89 V N 3.222 122.764 119.914 -0.620 0.000 2.808 89 V HA 0.900 5.026 4.120 0.010 0.000 0.308 89 V C -1.661 174.404 176.094 -0.048 0.000 1.099 89 V CA -0.481 61.572 62.300 -0.412 0.000 0.920 89 V CB 1.256 32.793 31.823 -0.477 0.000 1.014 89 V HN 0.526 nan 8.190 nan 0.000 0.425 90 F N 2.505 122.495 119.950 0.066 0.000 2.662 90 F HA 0.905 5.438 4.527 0.010 0.000 0.312 90 F C -0.729 175.269 175.800 0.331 0.000 1.113 90 F CA -0.680 57.438 58.000 0.197 0.000 0.951 90 F CB 1.795 40.930 39.000 0.226 0.000 1.344 90 F HN 0.550 nan 8.300 nan 0.000 0.462 91 T N 1.392 116.319 114.554 0.622 0.000 2.912 91 T HA 0.481 4.838 4.350 0.010 0.000 0.299 91 T C -2.317 172.528 174.700 0.242 0.000 1.052 91 T CA -1.859 60.561 62.100 0.533 0.000 0.996 91 T CB 1.939 71.160 68.868 0.588 0.000 1.070 91 T HN 0.571 nan 8.240 nan 0.000 0.465 92 P HA 0.168 nan 4.420 nan 0.000 0.230 92 P C 0.376 177.468 177.300 -0.346 0.000 1.158 92 P CA 0.074 62.711 63.100 -0.772 0.000 0.769 92 P CB -0.124 31.303 31.700 -0.455 0.000 0.807 93 A N 0.835 123.648 122.820 -0.012 0.000 2.462 93 A HA 0.156 4.482 4.320 0.010 0.000 0.243 93 A C 1.256 178.887 177.584 0.078 0.000 1.076 93 A CA -0.201 51.881 52.037 0.075 0.000 0.773 93 A CB 0.095 19.236 19.000 0.235 0.000 1.010 93 A HN 0.043 nan 8.150 nan 0.000 0.493 94 R N 0.469 120.998 120.500 0.049 0.000 2.312 94 R HA 0.137 4.483 4.340 0.010 0.000 0.205 94 R C 0.150 176.506 176.300 0.093 0.000 0.904 94 R CA 0.879 57.016 56.100 0.062 0.000 1.052 94 R CB 0.127 30.442 30.300 0.026 0.000 1.014 94 R HN 0.853 nan 8.270 nan 0.000 0.503 95 S N -1.407 114.327 115.700 0.058 0.000 2.615 95 S HA 0.139 4.615 4.470 0.010 0.000 0.269 95 S C 0.255 174.645 174.600 -0.350 0.000 1.161 95 S CA -0.911 57.270 58.200 -0.032 0.000 0.817 95 S CB 1.094 64.271 63.200 -0.039 0.000 1.131 95 S HN -0.019 nan 8.310 nan 0.000 0.467 96 L N 1.529 122.365 121.223 -0.645 0.000 2.079 96 L HA -0.009 4.337 4.340 0.010 0.000 0.210 96 L C 2.491 179.157 176.870 -0.338 0.000 1.081 96 L CA 2.296 56.616 54.840 -0.866 0.000 0.752 96 L CB -1.057 40.644 42.059 -0.595 0.000 0.896 96 L HN 0.849 nan 8.230 nan 0.000 0.433 97 E N 0.434 120.512 120.200 -0.202 0.000 2.150 97 E HA -0.249 4.107 4.350 0.010 0.000 0.193 97 E C 1.585 178.141 176.600 -0.073 0.000 0.985 97 E CA 1.483 57.815 56.400 -0.114 0.000 0.814 97 E CB -0.542 29.110 29.700 -0.080 0.000 0.752 97 E HN 0.865 nan 8.360 nan 0.000 0.466 98 E N 0.155 120.323 120.200 -0.053 0.000 2.474 98 E HA 0.034 4.390 4.350 0.010 0.000 0.195 98 E C 0.064 176.695 176.600 0.052 0.000 1.039 98 E CA -0.583 55.813 56.400 -0.008 0.000 0.881 98 E CB -0.371 29.329 29.700 -0.001 0.000 0.970 98 E HN 0.030 nan 8.360 nan 0.000 0.486 99 F N 2.612 122.473 119.950 -0.148 0.000 2.533 99 F HA 0.174 4.707 4.527 0.011 0.000 0.378 99 F C 0.515 176.315 175.800 -0.001 0.000 1.070 99 F CA -0.145 57.808 58.000 -0.078 0.000 1.172 99 F CB 0.742 39.598 39.000 -0.239 0.000 1.085 99 F HN -0.098 nan 8.300 nan 0.000 0.552 100 N N 2.199 120.738 118.700 -0.267 0.000 1.900 100 N HA 0.052 4.798 4.740 0.010 0.000 0.227 100 N C -1.685 173.696 175.510 -0.215 0.000 1.411 100 N CA -0.018 52.914 53.050 -0.197 0.000 0.780 100 N CB 0.471 38.911 38.487 -0.078 0.000 1.082 100 N HN 0.462 nan 8.380 nan 0.000 0.505 101 D N 0.076 120.349 120.400 -0.211 0.000 2.619 101 D HA 0.440 5.086 4.640 0.010 0.000 0.241 101 D C -0.883 175.336 176.300 -0.135 0.000 1.087 101 D CA -0.306 53.551 54.000 -0.238 0.000 0.851 101 D CB 2.859 43.564 40.800 -0.158 0.000 1.474 101 D HN -0.236 nan 8.370 nan 0.000 0.478 102 V N 2.337 122.063 119.914 -0.312 0.000 2.531 102 V HA 0.388 4.514 4.120 0.010 0.000 0.301 102 V C -1.153 174.658 176.094 -0.471 0.000 1.034 102 V CA -0.738 61.463 62.300 -0.164 0.000 0.865 102 V CB 1.270 33.032 31.823 -0.102 0.000 0.995 102 V HN 0.402 nan 8.190 nan 0.000 0.424 103 Y N 4.672 124.685 120.300 -0.480 0.000 2.364 103 Y HA 0.728 5.284 4.550 0.010 0.000 0.340 103 Y C -0.176 175.296 175.900 -0.714 0.000 0.975 103 Y CA -0.752 56.900 58.100 -0.746 0.000 1.089 103 Y CB 1.798 39.468 38.460 -1.318 0.000 1.192 103 Y HN 0.442 nan 8.280 nan 0.000 0.454 104 L N 4.159 125.172 121.223 -0.350 0.000 2.341 104 L HA 0.770 5.116 4.340 0.010 0.000 0.278 104 L C -0.966 175.780 176.870 -0.206 0.000 1.005 104 L CA -1.055 53.619 54.840 -0.277 0.000 0.818 104 L CB 1.700 43.635 42.059 -0.206 0.000 1.259 104 L HN 0.291 nan 8.230 nan 0.000 0.418 105 V N 1.596 121.397 119.914 -0.188 0.000 2.448 105 V HA 0.652 4.778 4.120 0.010 0.000 0.295 105 V C -0.034 176.010 176.094 -0.083 0.000 1.025 105 V CA -0.297 61.927 62.300 -0.128 0.000 0.859 105 V CB 1.757 33.507 31.823 -0.123 0.000 0.988 105 V HN 0.860 nan 8.190 nan 0.000 0.431 106 T N 1.940 116.457 114.554 -0.062 0.000 2.804 106 T HA 0.518 4.874 4.350 0.010 0.000 0.290 106 T C -0.651 174.011 174.700 -0.064 0.000 1.099 106 T CA -0.573 61.500 62.100 -0.045 0.000 1.011 106 T CB 1.029 69.917 68.868 0.034 0.000 1.291 106 T HN 0.782 nan 8.240 nan 0.000 0.523 107 H N 0.748 119.832 119.070 0.024 0.000 2.897 107 H HA 0.318 4.880 4.556 0.010 0.000 0.347 107 H C -0.061 175.270 175.328 0.004 0.000 1.068 107 H CA -0.101 55.961 56.048 0.023 0.000 1.426 107 H CB 0.210 29.983 29.762 0.019 0.000 1.410 107 H HN 0.200 nan 8.280 nan 0.000 0.597 108 L N 3.935 125.233 121.223 0.126 0.000 2.313 108 L HA 0.147 4.494 4.340 0.010 0.000 0.282 108 L C -0.660 176.248 176.870 0.062 0.000 1.092 108 L CA -0.008 54.872 54.840 0.068 0.000 0.831 108 L CB 0.065 42.166 42.059 0.070 0.000 1.159 108 L HN 0.563 nan 8.230 nan 0.000 0.442 109 M N 3.169 122.775 119.600 0.009 0.000 2.444 109 M HA 0.343 4.830 4.480 0.010 0.000 0.319 109 M C 1.319 177.617 176.300 -0.003 0.000 1.183 109 M CA -0.152 55.145 55.300 -0.004 0.000 1.032 109 M CB 0.958 33.534 32.600 -0.040 0.000 1.569 109 M HN 0.670 nan 8.290 nan 0.000 0.468 110 G N 0.790 109.594 108.800 0.007 0.000 2.394 110 G HA2 0.312 4.279 3.960 0.010 0.000 0.215 110 G HA3 0.312 4.279 3.960 0.010 0.000 0.215 110 G C 0.281 175.194 174.900 0.021 0.000 1.165 110 G CA 0.895 46.005 45.100 0.018 0.000 0.784 110 G HN 0.832 nan 8.290 nan 0.000 0.535 111 A N -0.462 122.366 122.820 0.013 0.000 2.581 111 A HA 0.579 4.905 4.320 0.010 0.000 0.290 111 A C -1.764 175.833 177.584 0.022 0.000 1.119 111 A CA -0.120 51.936 52.037 0.032 0.000 0.670 111 A CB 0.798 19.817 19.000 0.032 0.000 1.280 111 A HN 0.275 nan 8.150 nan 0.000 0.425 112 D N -0.677 119.758 120.400 0.058 0.000 2.277 112 D HA 0.444 5.090 4.640 0.010 0.000 0.250 112 D C 0.747 177.058 176.300 0.018 0.000 1.032 112 D CA -0.657 53.368 54.000 0.042 0.000 0.947 112 D CB 0.758 41.620 40.800 0.104 0.000 1.159 112 D HN 0.280 nan 8.370 nan 0.000 0.460 113 L N 1.531 122.748 121.223 -0.010 0.000 2.127 113 L HA -0.114 4.232 4.340 0.010 0.000 0.211 113 L C 1.573 178.438 176.870 -0.009 0.000 1.089 113 L CA 1.793 56.619 54.840 -0.023 0.000 0.757 113 L CB -1.233 40.795 42.059 -0.051 0.000 0.899 113 L HN 0.597 nan 8.230 nan 0.000 0.434 114 N N -0.637 118.063 118.700 -0.000 0.000 2.061 114 N HA -0.228 4.518 4.740 0.010 0.000 0.193 114 N C 1.260 176.788 175.510 0.029 0.000 1.030 114 N CA 1.527 54.589 53.050 0.020 0.000 0.856 114 N CB -0.094 38.409 38.487 0.027 0.000 1.023 114 N HN 0.419 nan 8.380 nan 0.000 0.424 115 N N 0.357 119.075 118.700 0.030 0.000 2.520 115 N HA -0.058 4.688 4.740 0.010 0.000 0.185 115 N C 0.981 176.501 175.510 0.018 0.000 1.068 115 N CA 0.586 53.654 53.050 0.029 0.000 0.911 115 N CB 0.116 38.627 38.487 0.039 0.000 0.961 115 N HN 0.357 nan 8.380 nan 0.000 0.446 116 I N -0.138 120.437 120.570 0.008 0.000 2.628 116 I HA -0.030 4.146 4.170 0.010 0.000 0.255 116 I C 2.164 178.276 176.117 -0.008 0.000 1.119 116 I CA 0.495 61.790 61.300 -0.008 0.000 1.448 116 I CB -1.052 36.934 38.000 -0.024 0.000 1.133 116 I HN -0.173 nan 8.210 nan 0.000 0.438 117 V N 2.182 122.098 119.914 0.002 0.000 2.343 117 V HA -0.220 3.906 4.120 0.010 0.000 0.247 117 V C 1.162 177.267 176.094 0.020 0.000 1.051 117 V CA 1.273 63.580 62.300 0.012 0.000 1.036 117 V CB -1.215 30.623 31.823 0.026 0.000 0.654 117 V HN 0.713 nan 8.190 nan 0.000 0.451 118 K N -0.161 120.256 120.400 0.027 0.000 3.777 118 K HA -0.323 4.003 4.320 0.010 0.000 0.276 118 K C 0.222 176.840 176.600 0.030 0.000 0.877 118 K CA 0.475 56.780 56.287 0.030 0.000 0.724 118 K CB -2.765 29.749 32.500 0.022 0.000 1.589 118 K HN 0.526 nan 8.250 nan 0.000 0.444 119 C N -0.883 118.438 119.300 0.035 0.000 4.297 119 C HA -0.208 4.259 4.460 0.010 0.000 0.290 119 C C 0.286 175.289 174.990 0.022 0.000 1.444 119 C CA 1.297 60.332 59.018 0.029 0.000 1.982 119 C CB -2.455 25.302 27.740 0.029 0.000 1.276 119 C HN 0.860 nan 8.230 nan 0.000 0.797 120 Q N -0.729 119.084 119.800 0.022 0.000 2.353 120 Q HA 0.425 4.771 4.340 0.010 0.000 0.268 120 Q C -0.210 175.806 176.000 0.026 0.000 1.045 120 Q CA -0.587 55.229 55.803 0.022 0.000 0.811 120 Q CB 1.570 30.319 28.738 0.019 0.000 1.305 120 Q HN 0.386 nan 8.270 nan 0.000 0.447 121 K N 1.858 122.276 120.400 0.030 0.000 2.484 121 K HA 0.059 4.385 4.320 0.010 0.000 0.280 121 K C -0.638 175.994 176.600 0.053 0.000 1.013 121 K CA 0.061 56.373 56.287 0.041 0.000 1.029 121 K CB 0.366 32.892 32.500 0.043 0.000 0.902 121 K HN 0.277 nan 8.250 nan 0.000 0.481 122 L N 2.167 123.431 121.223 0.068 0.000 2.375 122 L HA 0.183 4.529 4.340 0.010 0.000 0.268 122 L C 0.800 177.756 176.870 0.143 0.000 1.058 122 L CA -0.096 54.806 54.840 0.102 0.000 0.803 122 L CB 1.257 43.377 42.059 0.102 0.000 1.212 122 L HN 0.710 nan 8.230 nan 0.000 0.451 123 T N -2.737 111.944 114.554 0.212 0.000 2.900 123 T HA 0.036 4.392 4.350 0.010 0.000 0.307 123 T C 0.838 175.633 174.700 0.159 0.000 1.065 123 T CA -0.266 61.933 62.100 0.164 0.000 1.105 123 T CB 0.466 69.416 68.868 0.136 0.000 0.979 123 T HN 0.664 nan 8.240 nan 0.000 0.544 124 D N 0.787 121.260 120.400 0.121 0.000 2.149 124 D HA -0.145 4.502 4.640 0.010 0.000 0.198 124 D C 1.525 177.904 176.300 0.131 0.000 0.990 124 D CA 1.375 55.466 54.000 0.152 0.000 0.839 124 D CB -0.121 40.765 40.800 0.144 0.000 0.948 124 D HN 0.633 nan 8.370 nan 0.000 0.460 125 D N -0.832 119.605 120.400 0.063 0.000 2.117 125 D HA -0.160 4.486 4.640 0.010 0.000 0.197 125 D C 1.947 178.301 176.300 0.090 0.000 0.987 125 D CA 0.881 54.899 54.000 0.030 0.000 0.829 125 D CB -0.315 40.439 40.800 -0.076 0.000 0.961 125 D HN 0.461 nan 8.370 nan 0.000 0.460 126 H N 0.332 119.487 119.070 0.141 0.000 2.353 126 H HA -0.047 4.515 4.556 0.010 0.000 0.300 126 H C 2.422 177.852 175.328 0.171 0.000 1.090 126 H CA 0.584 56.732 56.048 0.166 0.000 1.327 126 H CB -0.257 29.578 29.762 0.121 0.000 1.383 126 H HN 0.012 nan 8.280 nan 0.000 0.508 127 V N 1.245 121.327 119.914 0.280 0.000 2.295 127 V HA -0.269 3.857 4.120 0.010 0.000 0.246 127 V C 2.502 178.762 176.094 0.277 0.000 1.049 127 V CA 1.691 64.138 62.300 0.245 0.000 1.024 127 V CB -0.570 31.400 31.823 0.244 0.000 0.648 127 V HN 0.392 nan 8.190 nan 0.000 0.447 128 Q N -1.080 118.844 119.800 0.207 0.000 2.077 128 Q HA -0.269 4.078 4.340 0.010 0.000 0.206 128 Q C 2.198 178.356 176.000 0.264 0.000 0.989 128 Q CA 2.391 58.272 55.803 0.129 0.000 0.853 128 Q CB -0.338 28.386 28.738 -0.023 0.000 0.907 128 Q HN 0.636 nan 8.270 nan 0.000 0.418 129 F N 0.904 120.802 119.950 -0.087 0.000 2.113 129 F HA -0.141 4.391 4.527 0.009 0.000 0.297 129 F C 1.822 177.542 175.800 -0.134 0.000 1.103 129 F CA 1.187 58.944 58.000 -0.405 0.000 1.248 129 F CB -0.381 38.438 39.000 -0.303 0.000 0.999 129 F HN -0.032 nan 8.300 nan 0.000 0.475 130 L N -0.268 120.896 121.223 -0.098 0.000 2.017 130 L HA -0.260 4.087 4.340 0.010 0.000 0.208 130 L C 2.478 179.264 176.870 -0.139 0.000 1.073 130 L CA 0.855 55.581 54.840 -0.191 0.000 0.745 130 L CB -0.724 41.308 42.059 -0.045 0.000 0.894 130 L HN 0.111 nan 8.230 nan 0.000 0.432 131 I N -1.017 119.572 120.570 0.033 0.000 2.252 131 I HA -0.314 3.862 4.170 0.010 0.000 0.245 131 I C 2.511 178.537 176.117 -0.153 0.000 1.102 131 I CA 1.534 62.871 61.300 0.062 0.000 1.385 131 I CB -1.246 36.954 38.000 0.334 0.000 1.064 131 I HN 0.273 nan 8.210 nan 0.000 0.414 132 Y N 2.338 122.428 120.300 -0.349 0.000 2.114 132 Y HA -0.313 4.242 4.550 0.009 0.000 0.282 132 Y C 2.727 178.366 175.900 -0.435 0.000 1.165 132 Y CA 2.053 59.746 58.100 -0.677 0.000 1.148 132 Y CB -0.429 37.757 38.460 -0.458 0.000 0.972 132 Y HN 0.252 nan 8.280 nan 0.000 0.504 133 Q N -0.135 119.379 119.800 -0.478 0.000 2.079 133 Q HA -0.151 4.195 4.340 0.010 0.000 0.200 133 Q C 2.357 178.124 176.000 -0.388 0.000 0.974 133 Q CA 1.989 57.508 55.803 -0.472 0.000 0.840 133 Q CB -0.203 28.265 28.738 -0.450 0.000 0.898 133 Q HN 0.572 nan 8.270 nan 0.000 0.430 134 I N 0.629 121.007 120.570 -0.321 0.000 2.127 134 I HA -0.317 3.860 4.170 0.010 0.000 0.241 134 I C 2.190 178.135 176.117 -0.286 0.000 1.075 134 I CA 1.225 62.373 61.300 -0.253 0.000 1.334 134 I CB -0.273 37.617 38.000 -0.183 0.000 1.040 134 I HN 0.191 nan 8.210 nan 0.000 0.405 135 L N 0.095 121.118 121.223 -0.333 0.000 2.083 135 L HA -0.213 4.133 4.340 0.010 0.000 0.209 135 L C 2.772 179.424 176.870 -0.365 0.000 1.083 135 L CA 1.240 55.885 54.840 -0.326 0.000 0.752 135 L CB -0.490 41.351 42.059 -0.364 0.000 0.899 135 L HN 0.213 nan 8.230 nan 0.000 0.433 136 R N -0.008 120.197 120.500 -0.492 0.000 2.066 136 R HA -0.129 4.217 4.340 0.010 0.000 0.232 136 R C 2.274 178.370 176.300 -0.341 0.000 1.131 136 R CA 1.431 57.294 56.100 -0.395 0.000 0.955 136 R CB -0.464 29.539 30.300 -0.495 0.000 0.851 136 R HN 0.376 nan 8.270 nan 0.000 0.432 137 G N 0.874 109.448 108.800 -0.377 0.000 2.418 137 G HA2 -0.232 3.734 3.960 0.010 0.000 0.217 137 G HA3 -0.232 3.734 3.960 0.010 0.000 0.217 137 G C 1.447 176.099 174.900 -0.414 0.000 1.158 137 G CA 0.543 45.344 45.100 -0.498 0.000 0.771 137 G HN 0.223 nan 8.290 nan 0.000 0.545 138 L N 0.129 121.135 121.223 -0.362 0.000 2.056 138 L HA -0.045 4.301 4.340 0.010 0.000 0.207 138 L C 2.847 179.444 176.870 -0.456 0.000 1.078 138 L CA 1.451 56.007 54.840 -0.472 0.000 0.749 138 L CB -0.331 41.447 42.059 -0.470 0.000 0.901 138 L HN 0.250 nan 8.230 nan 0.000 0.433 139 K N -0.234 120.007 120.400 -0.265 0.000 2.074 139 K HA -0.294 4.032 4.320 0.010 0.000 0.209 139 K C 2.270 178.812 176.600 -0.096 0.000 1.048 139 K CA 2.023 58.238 56.287 -0.119 0.000 0.926 139 K CB -0.343 32.121 32.500 -0.060 0.000 0.713 139 K HN 0.196 nan 8.250 nan 0.000 0.444 140 Y N 1.221 121.341 120.300 -0.299 0.000 2.145 140 Y HA -0.191 4.364 4.550 0.008 0.000 0.286 140 Y C 1.931 177.703 175.900 -0.213 0.000 1.145 140 Y CA 1.815 59.750 58.100 -0.276 0.000 1.148 140 Y CB -0.141 37.978 38.460 -0.568 0.000 0.981 140 Y HN 0.015 nan 8.280 nan 0.000 0.507 141 I N -0.410 120.061 120.570 -0.165 0.000 2.142 141 I HA -0.383 3.793 4.170 0.010 0.000 0.240 141 I C 2.263 178.338 176.117 -0.071 0.000 1.078 141 I CA 1.985 63.177 61.300 -0.180 0.000 1.343 141 I CB -0.633 37.248 38.000 -0.197 0.000 1.046 141 I HN 0.338 nan 8.210 nan 0.000 0.405 142 H N -0.153 118.868 119.070 -0.082 0.000 2.387 142 H HA -0.139 4.423 4.556 0.010 0.000 0.299 142 H C 2.496 177.788 175.328 -0.059 0.000 1.090 142 H CA 1.226 57.248 56.048 -0.043 0.000 1.332 142 H CB -0.009 29.747 29.762 -0.011 0.000 1.386 142 H HN 0.392 nan 8.280 nan 0.000 0.516 143 S N 0.653 116.364 115.700 0.018 0.000 2.442 143 S HA -0.061 4.416 4.470 0.010 0.000 0.236 143 S C 1.954 176.521 174.600 -0.056 0.000 1.007 143 S CA 0.676 58.857 58.200 -0.032 0.000 0.965 143 S CB 0.004 63.158 63.200 -0.077 0.000 0.773 143 S HN 0.414 nan 8.310 nan 0.000 0.504 144 A N 0.778 123.542 122.820 -0.092 0.000 2.379 144 A HA 0.358 4.684 4.320 0.010 0.000 0.236 144 A C 0.302 177.902 177.584 0.026 0.000 1.272 144 A CA 0.141 52.149 52.037 -0.048 0.000 0.886 144 A CB -0.444 18.478 19.000 -0.130 0.000 0.962 144 A HN 0.339 nan 8.150 nan 0.000 0.504 145 D N -0.741 119.679 120.400 0.033 0.000 2.751 145 D HA -0.161 4.486 4.640 0.010 0.000 0.233 145 D C -0.285 176.062 176.300 0.077 0.000 1.149 145 D CA 1.146 55.175 54.000 0.050 0.000 0.682 145 D CB -1.564 39.260 40.800 0.039 0.000 1.068 145 D HN 0.605 nan 8.370 nan 0.000 0.429 146 I N 0.321 120.934 120.570 0.072 0.000 2.412 146 I HA 0.400 4.576 4.170 0.010 0.000 0.296 146 I C 0.744 176.966 176.117 0.176 0.000 0.987 146 I CA -0.909 60.440 61.300 0.080 0.000 1.180 146 I CB 1.502 39.476 38.000 -0.044 0.000 1.340 146 I HN -0.159 nan 8.210 nan 0.000 0.455 147 I N 4.552 125.229 120.570 0.178 0.000 2.441 147 I HA 0.216 4.392 4.170 0.010 0.000 0.295 147 I C 1.132 177.400 176.117 0.253 0.000 0.994 147 I CA -0.620 60.828 61.300 0.247 0.000 1.144 147 I CB 1.716 39.848 38.000 0.219 0.000 1.314 147 I HN 0.663 nan 8.210 nan 0.000 0.445 148 H N 6.108 125.311 119.070 0.221 0.000 2.299 148 H HA -0.029 4.532 4.556 0.010 0.000 0.302 148 H C 1.086 176.498 175.328 0.140 0.000 1.078 148 H CA 2.150 58.310 56.048 0.188 0.000 1.323 148 H CB 0.432 30.290 29.762 0.160 0.000 1.381 148 H HN 0.664 nan 8.280 nan 0.000 0.498 149 R N -1.214 119.482 120.500 0.328 0.000 3.590 149 R HA -0.187 4.160 4.340 0.010 0.000 0.463 149 R C -0.167 176.244 176.300 0.185 0.000 0.657 149 R CA 1.422 57.622 56.100 0.167 0.000 1.512 149 R CB -1.448 28.924 30.300 0.120 0.000 2.154 149 R HN 0.368 nan 8.270 nan 0.000 0.409 150 D N 0.041 120.686 120.400 0.410 0.000 2.914 150 D HA 0.256 4.903 4.640 0.010 0.000 0.349 150 D C -0.732 175.647 176.300 0.132 0.000 1.540 150 D CA -0.216 53.952 54.000 0.280 0.000 0.778 150 D CB 0.455 41.429 40.800 0.291 0.000 1.213 150 D HN 0.098 nan 8.370 nan 0.000 0.451 151 L N 1.901 123.050 121.223 -0.124 0.000 2.455 151 L HA 0.229 4.575 4.340 0.010 0.000 0.272 151 L C 0.437 177.182 176.870 -0.208 0.000 1.174 151 L CA 0.688 55.306 54.840 -0.369 0.000 0.869 151 L CB 0.304 42.167 42.059 -0.325 0.000 1.130 151 L HN 0.141 nan 8.230 nan 0.000 0.474 152 K N 2.255 122.480 120.400 -0.293 0.000 2.607 152 K HA 0.395 4.721 4.320 0.010 0.000 0.287 152 K C -2.768 173.590 176.600 -0.403 0.000 0.996 152 K CA -1.617 54.353 56.287 -0.529 0.000 0.876 152 K CB 1.195 33.412 32.500 -0.471 0.000 1.496 152 K HN -0.075 nan 8.250 nan 0.000 0.415 153 P HA -0.265 nan 4.420 nan 0.000 0.216 153 P C 1.306 178.535 177.300 -0.117 0.000 1.150 153 P CA 2.066 65.028 63.100 -0.230 0.000 0.843 153 P CB 0.058 31.653 31.700 -0.174 0.000 0.787 154 S N -0.370 115.272 115.700 -0.097 0.000 2.447 154 S HA -0.132 4.345 4.470 0.010 0.000 0.233 154 S C 1.271 175.900 174.600 0.049 0.000 1.006 154 S CA 1.173 59.375 58.200 0.003 0.000 0.957 154 S CB -1.366 61.842 63.200 0.013 0.000 0.773 154 S HN 0.258 nan 8.310 nan 0.000 0.507 155 N N 0.879 119.581 118.700 0.004 0.000 2.321 155 N HA 0.287 5.033 4.740 0.010 0.000 0.242 155 N C -0.629 174.881 175.510 0.001 0.000 1.141 155 N CA -0.301 52.772 53.050 0.040 0.000 0.864 155 N CB -0.205 38.344 38.487 0.103 0.000 1.100 155 N HN 0.387 nan 8.380 nan 0.000 0.510 156 L N 0.652 121.852 121.223 -0.038 0.000 2.318 156 L HA 0.719 5.065 4.340 0.010 0.000 0.277 156 L C -0.368 176.476 176.870 -0.044 0.000 1.008 156 L CA -1.051 53.756 54.840 -0.056 0.000 0.846 156 L CB 1.496 43.498 42.059 -0.095 0.000 1.220 156 L HN 0.120 nan 8.230 nan 0.000 0.423 157 A N 4.090 126.883 122.820 -0.044 0.000 2.301 157 A HA 0.861 5.187 4.320 0.010 0.000 0.312 157 A C -0.503 177.049 177.584 -0.053 0.000 1.182 157 A CA -0.442 51.565 52.037 -0.049 0.000 0.826 157 A CB 1.298 20.258 19.000 -0.066 0.000 1.134 157 A HN 0.414 nan 8.150 nan 0.000 0.501 158 V N 2.794 122.683 119.914 -0.041 0.000 2.841 158 V HA 0.384 4.510 4.120 0.010 0.000 0.310 158 V C -0.405 175.681 176.094 -0.014 0.000 1.090 158 V CA -1.006 61.272 62.300 -0.037 0.000 0.930 158 V CB 2.005 33.806 31.823 -0.036 0.000 1.014 158 V HN 1.113 nan 8.190 nan 0.000 0.425 159 N N 1.645 120.343 118.700 -0.003 0.000 2.491 159 N HA 0.278 5.024 4.740 0.010 0.000 0.279 159 N C 0.499 176.029 175.510 0.034 0.000 1.236 159 N CA -0.659 52.401 53.050 0.017 0.000 0.982 159 N CB 0.620 39.119 38.487 0.020 0.000 1.194 159 N HN 0.629 nan 8.380 nan 0.000 0.582 160 E N -1.341 118.883 120.200 0.039 0.000 2.338 160 E HA -0.092 4.264 4.350 0.010 0.000 0.197 160 E C -0.112 176.529 176.600 0.070 0.000 1.007 160 E CA 0.726 57.153 56.400 0.045 0.000 0.849 160 E CB -0.070 29.653 29.700 0.038 0.000 0.774 160 E HN 0.523 nan 8.360 nan 0.000 0.506 161 D N -0.543 119.907 120.400 0.085 0.000 2.349 161 D HA 0.003 4.649 4.640 0.010 0.000 0.224 161 D C 0.520 176.953 176.300 0.222 0.000 1.029 161 D CA 0.204 54.278 54.000 0.124 0.000 0.879 161 D CB 0.172 41.037 40.800 0.108 0.000 0.906 161 D HN 0.138 nan 8.370 nan 0.000 0.528 162 C N 1.047 120.456 119.300 0.182 0.000 4.400 162 C HA -0.176 4.290 4.460 0.010 0.000 0.275 162 C C 0.603 175.665 174.990 0.122 0.000 1.391 162 C CA -0.177 58.966 59.018 0.208 0.000 1.816 162 C CB -2.377 25.604 27.740 0.402 0.000 1.404 162 C HN 0.395 nan 8.230 nan 0.000 0.754 163 E N -0.131 120.134 120.200 0.107 0.000 2.344 163 E HA 0.424 4.780 4.350 0.010 0.000 0.270 163 E C -0.061 176.476 176.600 -0.104 0.000 1.021 163 E CA 0.133 56.522 56.400 -0.017 0.000 0.887 163 E CB 0.738 30.460 29.700 0.035 0.000 0.997 163 E HN 0.571 nan 8.360 nan 0.000 0.429 164 L N 3.070 124.182 121.223 -0.185 0.000 2.346 164 L HA 0.481 4.828 4.340 0.010 0.000 0.274 164 L C -1.113 175.677 176.870 -0.133 0.000 1.007 164 L CA -0.550 54.191 54.840 -0.165 0.000 0.818 164 L CB 1.053 42.977 42.059 -0.225 0.000 1.284 164 L HN 0.393 nan 8.230 nan 0.000 0.424 165 K N 5.158 125.503 120.400 -0.092 0.000 2.422 165 K HA 0.524 4.850 4.320 0.010 0.000 0.251 165 K C -1.333 175.257 176.600 -0.017 0.000 0.933 165 K CA -0.647 55.606 56.287 -0.056 0.000 0.798 165 K CB 2.545 35.024 32.500 -0.036 0.000 1.238 165 K HN 0.487 nan 8.250 nan 0.000 0.428 166 I N 3.837 124.419 120.570 0.021 0.000 2.371 166 I HA 0.195 4.371 4.170 0.010 0.000 0.290 166 I C -0.199 176.089 176.117 0.286 0.000 1.028 166 I CA -0.489 60.876 61.300 0.109 0.000 1.345 166 I CB 0.449 38.511 38.000 0.103 0.000 1.407 166 I HN 0.287 nan 8.210 nan 0.000 0.501 167 L N 5.467 126.830 121.223 0.233 0.000 2.358 167 L HA 0.428 4.774 4.340 0.010 0.000 0.268 167 L C 0.304 177.262 176.870 0.147 0.000 1.032 167 L CA -0.331 54.601 54.840 0.153 0.000 0.805 167 L CB 0.865 42.946 42.059 0.037 0.000 1.253 167 L HN 0.615 nan 8.230 nan 0.000 0.452 168 D N -0.243 119.998 120.400 -0.266 0.000 3.076 168 D HA -0.217 4.429 4.640 0.010 0.000 0.218 168 D C -0.254 175.655 176.300 -0.651 0.000 1.156 168 D CA 0.920 54.705 54.000 -0.357 0.000 0.921 168 D CB -1.639 39.126 40.800 -0.059 0.000 1.113 168 D HN 0.296 nan 8.370 nan 0.000 0.418 169 F N -0.020 119.662 119.950 -0.447 0.000 2.563 169 F HA 0.432 4.967 4.527 0.013 0.000 0.363 169 F C 1.517 177.105 175.800 -0.352 0.000 1.123 169 F CA 0.240 57.837 58.000 -0.672 0.000 1.307 169 F CB 0.254 39.130 39.000 -0.206 0.000 1.115 169 F HN 0.230 nan 8.300 nan 0.000 0.592 175 T N -0.897 113.721 114.554 0.108 0.000 2.788 175 T HA 0.069 4.425 4.350 0.010 0.000 0.287 175 T C 0.881 175.621 174.700 0.066 0.000 1.007 175 T CA -0.492 61.644 62.100 0.060 0.000 1.005 175 T CB 0.892 69.779 68.868 0.033 0.000 1.012 175 T HN 0.485 nan 8.240 nan 0.000 0.530 176 D N 0.189 120.614 120.400 0.042 0.000 2.117 176 D HA -0.094 4.552 4.640 0.010 0.000 0.197 176 D C 1.664 177.990 176.300 0.043 0.000 0.987 176 D CA 1.414 55.438 54.000 0.040 0.000 0.829 176 D CB -0.416 40.392 40.800 0.014 0.000 0.961 176 D HN 0.812 nan 8.370 nan 0.000 0.460 177 D N 0.633 121.051 120.400 0.030 0.000 2.144 177 D HA -0.141 4.505 4.640 0.010 0.000 0.199 177 D C 1.749 178.060 176.300 0.019 0.000 0.984 177 D CA 1.025 55.039 54.000 0.023 0.000 0.834 177 D CB 0.027 40.837 40.800 0.016 0.000 0.955 177 D HN 0.405 nan 8.370 nan 0.000 0.465 178 E N -0.799 119.415 120.200 0.025 0.000 2.489 178 E HA -0.046 4.311 4.350 0.010 0.000 0.193 178 E C 1.207 177.769 176.600 -0.064 0.000 1.057 178 E CA 0.127 56.528 56.400 0.000 0.000 0.866 178 E CB -0.004 29.734 29.700 0.063 0.000 0.916 178 E HN 0.316 nan 8.360 nan 0.000 0.500 179 M N 1.398 120.980 119.600 -0.029 0.000 2.428 179 M HA 0.149 4.635 4.480 0.010 0.000 0.239 179 M C 0.102 176.399 176.300 -0.004 0.000 1.121 179 M CA 0.419 55.680 55.300 -0.066 0.000 1.019 179 M CB 0.645 33.251 32.600 0.010 0.000 1.485 179 M HN -0.117 nan 8.290 nan 0.000 0.484 180 T N 1.122 115.695 114.554 0.031 0.000 2.806 180 T HA 0.573 4.929 4.350 0.010 0.000 0.290 180 T C 0.770 175.490 174.700 0.035 0.000 0.966 180 T CA 0.524 62.672 62.100 0.079 0.000 1.060 180 T CB 1.526 70.434 68.868 0.066 0.000 0.927 180 T HN 0.646 nan 8.240 nan 0.000 0.485 181 G N 2.071 110.919 108.800 0.080 0.000 2.527 181 G HA2 -0.243 3.724 3.960 0.010 0.000 0.227 181 G HA3 -0.243 3.724 3.960 0.010 0.000 0.227 181 G C -0.663 174.329 174.900 0.155 0.000 1.291 181 G CA -0.530 44.639 45.100 0.116 0.000 0.904 181 G HN 0.750 nan 8.290 nan 0.000 0.577 182 Y N 1.788 122.137 120.300 0.081 0.000 2.570 182 Y HA 0.467 5.024 4.550 0.011 0.000 0.336 182 Y C 0.867 176.754 175.900 -0.022 0.000 1.284 182 Y CA 0.042 58.270 58.100 0.214 0.000 1.761 182 Y CB -0.231 38.376 38.460 0.244 0.000 1.724 182 Y HN 1.042 nan 8.280 nan 0.000 0.455 183 V N 1.064 120.611 119.914 -0.611 0.000 2.638 183 V HA 0.720 4.847 4.120 0.010 0.000 0.306 183 V C 0.599 175.560 176.094 -1.887 0.000 1.052 183 V CA -0.411 61.287 62.300 -1.005 0.000 0.885 183 V CB 1.115 32.645 31.823 -0.488 0.000 0.999 183 V HN 0.486 nan 8.190 nan 0.000 0.424 184 A N 2.692 124.486 122.820 -1.709 0.000 2.125 184 A HA -0.048 4.278 4.320 0.010 0.000 0.219 184 A C 2.017 179.346 177.584 -0.425 0.000 1.156 184 A CA 2.122 53.523 52.037 -1.060 0.000 0.671 184 A CB -0.838 17.956 19.000 -0.343 0.000 0.794 184 A HN 1.505 nan 8.150 nan 0.000 0.459 185 T N -3.306 110.953 114.554 -0.491 0.000 3.007 185 T HA -0.052 4.304 4.350 0.010 0.000 0.270 185 T C 1.708 176.216 174.700 -0.320 0.000 1.107 185 T CA 1.329 63.199 62.100 -0.383 0.000 1.118 185 T CB -0.105 68.481 68.868 -0.471 0.000 0.889 185 T HN 0.520 nan 8.240 nan 0.000 0.506 186 R N -1.544 118.738 120.500 -0.363 0.000 2.394 186 R HA 0.175 4.521 4.340 0.010 0.000 0.220 186 R C 1.321 177.591 176.300 -0.050 0.000 0.887 186 R CA -0.214 55.744 56.100 -0.237 0.000 1.034 186 R CB 0.199 30.300 30.300 -0.331 0.000 1.179 186 R HN 0.340 nan 8.270 nan 0.000 0.561 187 W N 0.217 121.409 121.300 -0.180 0.000 2.421 187 W HA -0.111 4.555 4.660 0.010 0.000 0.270 187 W C 0.704 177.005 176.519 -0.364 0.000 1.233 187 W CA 0.738 57.877 57.345 -0.344 0.000 1.226 187 W CB -0.507 28.588 29.460 -0.609 0.000 1.121 187 W HN 0.158 nan 8.180 nan 0.000 0.579 188 Y N -0.437 120.029 120.300 0.276 0.000 2.467 188 Y HA 0.241 4.798 4.550 0.011 0.000 0.250 188 Y C 1.154 177.225 175.900 0.286 0.000 1.155 188 Y CA -0.388 57.870 58.100 0.263 0.000 1.249 188 Y CB -0.269 38.278 38.460 0.145 0.000 1.146 188 Y HN -0.432 nan 8.280 nan 0.000 0.524 189 R N 1.534 122.193 120.500 0.264 0.000 2.390 189 R HA 0.466 4.812 4.340 0.010 0.000 0.291 189 R C 0.301 176.562 176.300 -0.065 0.000 1.070 189 R CA -0.249 55.902 56.100 0.085 0.000 1.014 189 R CB 0.768 31.030 30.300 -0.064 0.000 1.007 189 R HN 0.173 nan 8.270 nan 0.000 0.466 190 A N 5.493 128.160 122.820 -0.256 0.000 2.531 190 A HA 0.135 4.461 4.320 0.010 0.000 0.236 190 A C -1.109 175.974 177.584 -0.834 0.000 1.062 190 A CA -0.969 50.543 52.037 -0.876 0.000 0.760 190 A CB 0.002 18.710 19.000 -0.486 0.000 0.995 190 A HN 0.485 nan 8.150 nan 0.000 0.501 191 P HA -0.221 nan 4.420 nan 0.000 0.218 191 P C 1.097 177.619 177.300 -1.296 0.000 1.148 191 P CA 1.646 64.102 63.100 -1.073 0.000 0.822 191 P CB 0.051 31.065 31.700 -1.144 0.000 0.784 192 E N 0.078 119.678 120.200 -1.000 0.000 2.204 192 E HA -0.134 4.223 4.350 0.010 0.000 0.194 192 E C 2.143 178.517 176.600 -0.377 0.000 0.989 192 E CA 0.765 56.787 56.400 -0.629 0.000 0.824 192 E CB -1.059 28.595 29.700 -0.076 0.000 0.756 192 E HN 0.305 nan 8.360 nan 0.000 0.477 193 I N 0.053 120.389 120.570 -0.389 0.000 2.494 193 I HA -0.067 4.109 4.170 0.010 0.000 0.250 193 I C 2.726 178.696 176.117 -0.244 0.000 1.112 193 I CA 0.347 61.468 61.300 -0.299 0.000 1.438 193 I CB 0.028 37.739 38.000 -0.480 0.000 1.111 193 I HN 0.034 nan 8.210 nan 0.000 0.431 194 M N 0.203 119.614 119.600 -0.315 0.000 2.149 194 M HA -0.178 4.308 4.480 0.010 0.000 0.261 194 M C 1.006 177.238 176.300 -0.113 0.000 1.064 194 M CA 1.876 57.052 55.300 -0.205 0.000 1.102 194 M CB 0.133 32.571 32.600 -0.269 0.000 1.369 194 M HN 0.231 nan 8.290 nan 0.000 0.408 195 L N -0.141 120.909 121.223 -0.288 0.000 3.014 195 L HA 0.257 4.603 4.340 0.010 0.000 0.263 195 L C -0.380 176.458 176.870 -0.053 0.000 1.207 195 L CA -0.351 54.391 54.840 -0.163 0.000 1.017 195 L CB -0.240 41.714 42.059 -0.176 0.000 1.360 195 L HN 0.347 nan 8.230 nan 0.000 0.560 196 N N -0.697 117.967 118.700 -0.060 0.000 2.686 196 N HA -0.251 4.495 4.740 0.010 0.000 0.261 196 N C 0.396 176.024 175.510 0.196 0.000 1.001 196 N CA 0.344 53.435 53.050 0.067 0.000 0.764 196 N CB -0.688 37.841 38.487 0.070 0.000 0.898 196 N HN 0.419 nan 8.380 nan 0.000 0.544 197 W N -0.026 121.278 121.300 0.006 0.000 2.418 197 W HA 0.134 4.800 4.660 0.010 0.000 0.292 197 W C 1.360 177.862 176.519 -0.029 0.000 1.213 197 W CA 0.800 58.138 57.345 -0.011 0.000 1.283 197 W CB -0.313 29.135 29.460 -0.019 0.000 1.119 197 W HN 0.445 nan 8.180 nan 0.000 0.542 198 M N -3.333 116.395 119.600 0.213 0.000 2.895 198 M HA 0.294 4.780 4.480 0.010 0.000 0.271 198 M C -1.298 175.046 176.300 0.074 0.000 1.174 198 M CA -0.860 54.485 55.300 0.076 0.000 0.816 198 M CB 1.603 34.279 32.600 0.126 0.000 1.647 198 M HN -0.194 nan 8.290 nan 0.000 0.506 199 H N 1.633 120.730 119.070 0.045 0.000 3.091 199 H HA 0.288 4.851 4.556 0.011 0.000 0.289 199 H C -1.145 174.165 175.328 -0.030 0.000 0.995 199 H CA 0.202 56.215 56.048 -0.059 0.000 1.461 199 H CB 0.062 29.770 29.762 -0.090 0.000 1.510 199 H HN 0.500 nan 8.280 nan 0.000 0.546 200 Y N 1.985 122.370 120.300 0.142 0.000 2.374 200 Y HA 0.342 4.898 4.550 0.010 0.000 0.322 200 Y C -0.020 175.908 175.900 0.047 0.000 1.275 200 Y CA -1.468 56.676 58.100 0.073 0.000 1.307 200 Y CB 0.681 39.164 38.460 0.039 0.000 1.282 200 Y HN 0.677 nan 8.280 nan 0.000 0.509 201 N N -0.950 117.911 118.700 0.268 0.000 3.201 201 N HA 0.244 4.991 4.740 0.010 0.000 0.344 201 N C 0.192 175.777 175.510 0.124 0.000 1.465 201 N CA -0.845 52.286 53.050 0.135 0.000 0.731 201 N CB 0.558 39.076 38.487 0.051 0.000 1.677 201 N HN 0.692 nan 8.380 nan 0.000 0.631 202 Q N -0.970 118.803 119.800 -0.046 0.000 2.181 202 Q HA -0.133 4.213 4.340 0.010 0.000 0.205 202 Q C 1.028 176.925 176.000 -0.172 0.000 0.980 202 Q CA 2.176 57.806 55.803 -0.289 0.000 0.862 202 Q CB -0.630 27.707 28.738 -0.668 0.000 0.905 202 Q HN 0.872 nan 8.270 nan 0.000 0.429 203 T N -1.365 113.176 114.554 -0.020 0.000 3.051 203 T HA -0.066 4.290 4.350 0.010 0.000 0.269 203 T C 1.944 176.734 174.700 0.151 0.000 1.127 203 T CA 0.898 63.050 62.100 0.087 0.000 1.107 203 T CB -0.642 68.290 68.868 0.106 0.000 0.898 203 T HN 0.280 nan 8.240 nan 0.000 0.517 204 V N 0.438 120.422 119.914 0.118 0.000 2.392 204 V HA -0.186 3.940 4.120 0.010 0.000 0.249 204 V C 2.092 178.295 176.094 0.181 0.000 1.059 204 V CA 1.987 64.346 62.300 0.099 0.000 1.051 204 V CB -0.821 30.972 31.823 -0.051 0.000 0.658 204 V HN 0.248 nan 8.190 nan 0.000 0.455 205 D N 0.499 121.018 120.400 0.199 0.000 2.178 205 D HA -0.048 4.598 4.640 0.010 0.000 0.202 205 D C 2.193 178.620 176.300 0.212 0.000 0.974 205 D CA 1.321 55.457 54.000 0.226 0.000 0.841 205 D CB -0.107 40.899 40.800 0.344 0.000 0.953 205 D HN 0.425 nan 8.370 nan 0.000 0.478 206 I N 0.302 121.014 120.570 0.236 0.000 2.315 206 I HA -0.204 3.972 4.170 0.010 0.000 0.248 206 I C 2.372 178.613 176.117 0.206 0.000 1.117 206 I CA 0.631 62.048 61.300 0.195 0.000 1.404 206 I CB -0.979 37.133 38.000 0.186 0.000 1.071 206 I HN 0.271 nan 8.210 nan 0.000 0.419 207 W N 2.237 123.594 121.300 0.096 0.000 2.335 207 W HA -0.260 4.406 4.660 0.010 0.000 0.311 207 W C 2.558 179.159 176.519 0.136 0.000 1.213 207 W CA 2.020 59.433 57.345 0.113 0.000 1.274 207 W CB -0.279 29.231 29.460 0.084 0.000 1.148 207 W HN 0.112 nan 8.180 nan 0.000 0.498 208 S N 0.798 116.698 115.700 0.334 0.000 2.359 208 S HA -0.211 4.265 4.470 0.010 0.000 0.224 208 S C 1.846 176.511 174.600 0.108 0.000 1.035 208 S CA 1.855 60.203 58.200 0.246 0.000 1.018 208 S CB -0.915 62.398 63.200 0.189 0.000 0.876 208 S HN 0.144 nan 8.310 nan 0.000 0.448 209 V N 1.893 121.841 119.914 0.057 0.000 2.287 209 V HA -0.197 3.929 4.120 0.010 0.000 0.248 209 V C 2.681 178.762 176.094 -0.022 0.000 1.053 209 V CA 1.998 64.302 62.300 0.008 0.000 1.027 209 V CB -1.669 30.161 31.823 0.012 0.000 0.646 209 V HN 0.597 nan 8.190 nan 0.000 0.447 210 G N -1.051 107.707 108.800 -0.070 0.000 2.476 210 G HA2 -0.306 3.660 3.960 0.010 0.000 0.218 210 G HA3 -0.306 3.660 3.960 0.010 0.000 0.218 210 G C 1.736 176.526 174.900 -0.185 0.000 1.164 210 G CA 1.461 46.463 45.100 -0.164 0.000 0.768 210 G HN 0.548 nan 8.290 nan 0.000 0.560 211 C N 0.196 119.403 119.300 -0.154 0.000 2.429 211 C HA 0.054 4.521 4.460 0.010 0.000 0.277 211 C C 2.852 177.884 174.990 0.070 0.000 1.262 211 C CA 0.526 59.506 59.018 -0.064 0.000 1.733 211 C CB -1.006 26.812 27.740 0.130 0.000 2.010 211 C HN 0.475 nan 8.230 nan 0.000 0.483 212 I N 0.373 121.017 120.570 0.123 0.000 2.202 212 I HA -0.271 3.906 4.170 0.010 0.000 0.242 212 I C 2.666 178.792 176.117 0.014 0.000 1.091 212 I CA 1.704 63.053 61.300 0.082 0.000 1.368 212 I CB -0.463 37.527 38.000 -0.016 0.000 1.058 212 I HN 0.358 nan 8.210 nan 0.000 0.410 213 M N 0.801 120.385 119.600 -0.025 0.000 2.080 213 M HA -0.260 4.226 4.480 0.010 0.000 0.260 213 M C 2.403 178.637 176.300 -0.111 0.000 1.068 213 M CA 2.358 57.630 55.300 -0.047 0.000 1.109 213 M CB -0.157 32.404 32.600 -0.064 0.000 1.342 213 M HN 0.271 nan 8.290 nan 0.000 0.405 214 A N -0.138 122.574 122.820 -0.180 0.000 1.902 214 A HA -0.257 4.070 4.320 0.010 0.000 0.217 214 A C 1.956 179.503 177.584 -0.062 0.000 1.181 214 A CA 2.113 54.019 52.037 -0.219 0.000 0.623 214 A CB -0.990 17.883 19.000 -0.212 0.000 0.818 214 A HN 0.739 nan 8.150 nan 0.000 0.443 215 E N -0.145 120.036 120.200 -0.032 0.000 2.110 215 E HA -0.144 4.212 4.350 0.010 0.000 0.193 215 E C 1.875 178.488 176.600 0.021 0.000 0.988 215 E CA 0.988 57.393 56.400 0.009 0.000 0.804 215 E CB -0.206 29.538 29.700 0.074 0.000 0.745 215 E HN 0.646 nan 8.360 nan 0.000 0.458 216 L N 0.363 121.597 121.223 0.018 0.000 2.141 216 L HA -0.161 4.185 4.340 0.010 0.000 0.209 216 L C 2.438 179.330 176.870 0.037 0.000 1.094 216 L CA 0.711 55.570 54.840 0.032 0.000 0.763 216 L CB -0.286 41.799 42.059 0.044 0.000 0.908 216 L HN 0.258 nan 8.230 nan 0.000 0.437 217 L N -0.668 120.564 121.223 0.014 0.000 2.179 217 L HA -0.104 4.243 4.340 0.010 0.000 0.208 217 L C 2.502 179.400 176.870 0.046 0.000 1.096 217 L CA 1.615 56.467 54.840 0.020 0.000 0.779 217 L CB -0.425 41.604 42.059 -0.050 0.000 0.922 217 L HN 0.419 nan 8.230 nan 0.000 0.443 218 T N -5.529 109.054 114.554 0.048 0.000 2.971 218 T HA 0.262 4.618 4.350 0.010 0.000 0.252 218 T C 1.481 176.193 174.700 0.021 0.000 1.022 218 T CA 0.505 62.633 62.100 0.048 0.000 0.980 218 T CB 0.886 69.790 68.868 0.059 0.000 1.044 218 T HN 0.333 nan 8.240 nan 0.000 0.501 219 G N 2.011 110.822 108.800 0.020 0.000 2.179 219 G HA2 -0.202 3.764 3.960 0.010 0.000 0.260 219 G HA3 -0.202 3.764 3.960 0.010 0.000 0.260 219 G C 0.018 174.919 174.900 0.002 0.000 0.977 219 G CA -0.072 45.037 45.100 0.016 0.000 0.641 219 G HN 0.679 nan 8.290 nan 0.000 0.533 220 R N 0.407 120.895 120.500 -0.020 0.000 2.686 220 R HA 0.535 4.881 4.340 0.010 0.000 0.286 220 R C 0.000 176.236 176.300 -0.107 0.000 0.969 220 R CA -0.409 55.654 56.100 -0.063 0.000 0.898 220 R CB 0.739 30.988 30.300 -0.085 0.000 1.183 220 R HN 0.160 nan 8.270 nan 0.000 0.456 221 T N 2.930 117.380 114.554 -0.173 0.000 2.905 221 T HA -0.053 4.304 4.350 0.010 0.000 0.299 221 T C 1.633 176.109 174.700 -0.374 0.000 1.024 221 T CA -0.120 61.798 62.100 -0.302 0.000 1.151 221 T CB 0.442 68.942 68.868 -0.612 0.000 0.987 221 T HN 0.364 nan 8.240 nan 0.000 0.535 222 L N 2.827 123.789 121.223 -0.435 0.000 2.005 222 L HA 0.209 4.555 4.340 0.010 0.000 0.207 222 L C 0.583 176.960 176.870 -0.822 0.000 1.072 222 L CA 1.658 56.092 54.840 -0.678 0.000 0.744 222 L CB -0.272 41.250 42.059 -0.895 0.000 0.895 222 L HN 0.722 nan 8.230 nan 0.000 0.433 223 F N 1.089 120.872 119.950 -0.279 0.000 2.449 223 F HA 0.371 4.904 4.527 0.010 0.000 0.329 223 F C -1.989 173.501 175.800 -0.517 0.000 1.245 223 F CA -1.730 56.117 58.000 -0.256 0.000 1.193 223 F CB 0.354 39.311 39.000 -0.071 0.000 1.425 223 F HN 0.033 nan 8.300 nan 0.000 0.544 224 P HA 0.102 nan 4.420 nan 0.000 0.230 224 P C 0.578 177.663 177.300 -0.358 0.000 1.791 224 P CA 0.235 62.584 63.100 -1.252 0.000 1.020 224 P CB 0.227 31.340 31.700 -0.977 0.000 1.977 225 G N 1.401 110.168 108.800 -0.055 0.000 2.441 225 G HA2 0.167 4.133 3.960 0.010 0.000 0.243 225 G HA3 0.167 4.133 3.960 0.010 0.000 0.243 225 G C 1.197 176.360 174.900 0.438 0.000 1.281 225 G CA -0.150 45.077 45.100 0.212 0.000 0.854 225 G HN 0.342 nan 8.290 nan 0.000 0.560 226 T N -1.379 113.391 114.554 0.360 0.000 3.085 226 T HA 0.162 4.518 4.350 0.010 0.000 0.263 226 T C 0.450 175.307 174.700 0.261 0.000 1.127 226 T CA 0.914 63.244 62.100 0.383 0.000 1.103 226 T CB -0.313 68.671 68.868 0.192 0.000 0.921 226 T HN 0.769 nan 8.240 nan 0.000 0.510 227 D N -2.192 118.331 120.400 0.204 0.000 2.738 227 D HA 0.188 4.834 4.640 0.010 0.000 0.308 227 D C 0.454 176.835 176.300 0.135 0.000 1.311 227 D CA -0.913 53.187 54.000 0.166 0.000 0.799 227 D CB 0.083 40.979 40.800 0.161 0.000 1.332 227 D HN -0.064 nan 8.370 nan 0.000 0.441 228 H N -0.509 118.586 119.070 0.042 0.000 2.319 228 H HA -0.095 4.467 4.556 0.010 0.000 0.297 228 H C 1.545 176.892 175.328 0.032 0.000 1.097 228 H CA 1.592 57.649 56.048 0.015 0.000 1.285 228 H CB 0.081 29.831 29.762 -0.021 0.000 1.368 228 H HN 0.319 nan 8.280 nan 0.000 0.495 229 I N 0.789 121.464 120.570 0.175 0.000 2.233 229 I HA -0.192 3.985 4.170 0.010 0.000 0.243 229 I C 2.311 178.509 176.117 0.136 0.000 1.093 229 I CA 1.131 62.519 61.300 0.146 0.000 1.380 229 I CB -1.060 37.001 38.000 0.102 0.000 1.067 229 I HN 0.185 nan 8.210 nan 0.000 0.413 230 D N 0.721 121.193 120.400 0.119 0.000 2.104 230 D HA -0.276 4.371 4.640 0.010 0.000 0.194 230 D C 2.273 178.630 176.300 0.094 0.000 0.994 230 D CA 1.555 55.619 54.000 0.106 0.000 0.830 230 D CB -0.005 40.863 40.800 0.114 0.000 0.959 230 D HN 0.313 nan 8.370 nan 0.000 0.452 231 Q N -0.783 119.072 119.800 0.093 0.000 2.084 231 Q HA -0.165 4.181 4.340 0.010 0.000 0.202 231 Q C 2.223 178.218 176.000 -0.008 0.000 0.978 231 Q CA 1.116 56.955 55.803 0.060 0.000 0.844 231 Q CB -0.240 28.531 28.738 0.056 0.000 0.898 231 Q HN 0.369 nan 8.270 nan 0.000 0.426 232 L N 1.121 122.353 121.223 0.016 0.000 2.012 232 L HA -0.213 4.133 4.340 0.010 0.000 0.210 232 L C 1.913 178.800 176.870 0.029 0.000 1.073 232 L CA 1.954 56.801 54.840 0.013 0.000 0.748 232 L CB -0.302 41.831 42.059 0.122 0.000 0.891 232 L HN 0.077 nan 8.230 nan 0.000 0.431 233 K N -0.757 119.683 120.400 0.066 0.000 2.057 233 K HA -0.149 4.178 4.320 0.010 0.000 0.207 233 K C 2.061 178.690 176.600 0.049 0.000 1.049 233 K CA 1.718 58.042 56.287 0.062 0.000 0.931 233 K CB -0.339 32.205 32.500 0.074 0.000 0.714 233 K HN 0.355 nan 8.250 nan 0.000 0.440 234 L N 0.635 121.889 121.223 0.052 0.000 2.046 234 L HA -0.190 4.156 4.340 0.010 0.000 0.208 234 L C 2.344 179.265 176.870 0.084 0.000 1.077 234 L CA 1.138 56.041 54.840 0.104 0.000 0.747 234 L CB -0.458 41.709 42.059 0.180 0.000 0.896 234 L HN 0.168 nan 8.230 nan 0.000 0.432 235 I N -0.126 120.337 120.570 -0.179 0.000 2.142 235 I HA -0.321 3.856 4.170 0.010 0.000 0.240 235 I C 2.390 178.501 176.117 -0.009 0.000 1.078 235 I CA 1.476 62.536 61.300 -0.399 0.000 1.343 235 I CB -0.230 37.477 38.000 -0.488 0.000 1.046 235 I HN 0.197 nan 8.210 nan 0.000 0.405 236 L N -0.038 121.201 121.223 0.027 0.000 2.201 236 L HA -0.158 4.188 4.340 0.010 0.000 0.212 236 L C 2.682 179.605 176.870 0.088 0.000 1.105 236 L CA 0.928 55.815 54.840 0.079 0.000 0.775 236 L CB -0.660 41.438 42.059 0.065 0.000 0.913 236 L HN 0.242 nan 8.230 nan 0.000 0.440 237 R N 0.489 121.036 120.500 0.078 0.000 2.096 237 R HA -0.200 4.146 4.340 0.010 0.000 0.235 237 R C 2.292 178.648 176.300 0.092 0.000 1.127 237 R CA 1.428 57.571 56.100 0.071 0.000 0.968 237 R CB -0.100 30.232 30.300 0.053 0.000 0.861 237 R HN 0.220 nan 8.270 nan 0.000 0.440 238 L N 0.249 121.555 121.223 0.138 0.000 2.049 238 L HA -0.073 4.273 4.340 0.010 0.000 0.203 238 L C 1.997 179.025 176.870 0.263 0.000 1.074 238 L CA 1.573 56.503 54.840 0.149 0.000 0.749 238 L CB -0.094 42.081 42.059 0.192 0.000 0.907 238 L HN 0.136 nan 8.230 nan 0.000 0.439 239 V N -2.400 117.693 119.914 0.299 0.000 3.647 239 V HA 0.583 4.709 4.120 0.010 0.000 0.279 239 V C 0.885 177.113 176.094 0.224 0.000 1.314 239 V CA 0.117 62.623 62.300 0.342 0.000 1.125 239 V CB -1.132 30.937 31.823 0.410 0.000 0.907 239 V HN 0.659 nan 8.190 nan 0.000 0.434 240 G N 1.087 109.987 108.800 0.167 0.000 2.690 240 G HA2 -0.037 3.929 3.960 0.010 0.000 0.686 240 G HA3 -0.037 3.929 3.960 0.010 0.000 0.686 240 G C -0.254 174.701 174.900 0.092 0.000 1.277 240 G CA -0.326 44.841 45.100 0.111 0.000 0.799 240 G HN 1.306 nan 8.290 nan 0.000 0.613 241 T N 0.692 115.277 114.554 0.053 0.000 2.898 241 T HA 0.600 4.957 4.350 0.010 0.000 0.301 241 T C -1.588 173.120 174.700 0.014 0.000 1.049 241 T CA -0.449 61.666 62.100 0.024 0.000 1.095 241 T CB 1.306 70.167 68.868 -0.011 0.000 0.976 241 T HN 0.693 nan 8.240 nan 0.000 0.539 242 P HA 0.271 nan 4.420 nan 0.000 0.269 242 P C 0.543 177.814 177.300 -0.048 0.000 1.209 242 P CA -0.200 62.876 63.100 -0.041 0.000 0.776 242 P CB 0.257 31.873 31.700 -0.140 0.000 0.876 243 G N 0.573 109.355 108.800 -0.030 0.000 2.588 243 G HA2 0.372 4.338 3.960 0.010 0.000 0.281 243 G HA3 0.372 4.338 3.960 0.010 0.000 0.281 243 G C 1.140 176.010 174.900 -0.049 0.000 1.236 243 G CA -0.065 45.017 45.100 -0.030 0.000 0.969 243 G HN 0.476 nan 8.290 nan 0.000 0.504 244 A N -0.914 121.882 122.820 -0.041 0.000 1.940 244 A HA -0.076 4.250 4.320 0.010 0.000 0.219 244 A C 2.039 179.595 177.584 -0.047 0.000 1.176 244 A CA 2.160 54.169 52.037 -0.047 0.000 0.631 244 A CB -0.579 18.400 19.000 -0.034 0.000 0.814 244 A HN 0.777 nan 8.150 nan 0.000 0.446 245 E N -0.745 119.436 120.200 -0.032 0.000 2.038 245 E HA -0.219 4.137 4.350 0.010 0.000 0.195 245 E C 1.940 178.521 176.600 -0.032 0.000 1.000 245 E CA 1.508 57.894 56.400 -0.023 0.000 0.803 245 E CB -0.209 29.487 29.700 -0.007 0.000 0.750 245 E HN 0.471 nan 8.360 nan 0.000 0.448 246 L N 0.986 122.186 121.223 -0.038 0.000 2.093 246 L HA -0.135 4.211 4.340 0.010 0.000 0.208 246 L C 2.146 178.943 176.870 -0.122 0.000 1.085 246 L CA 1.363 56.171 54.840 -0.055 0.000 0.755 246 L CB -0.457 41.578 42.059 -0.040 0.000 0.904 246 L HN 0.215 nan 8.230 nan 0.000 0.435 247 L N -0.444 120.692 121.223 -0.144 0.000 2.013 247 L HA -0.318 4.029 4.340 0.010 0.000 0.212 247 L C 2.662 179.446 176.870 -0.142 0.000 1.073 247 L CA 1.824 56.553 54.840 -0.184 0.000 0.753 247 L CB -0.629 41.340 42.059 -0.150 0.000 0.890 247 L HN 0.275 nan 8.230 nan 0.000 0.432 248 K N 0.040 120.385 120.400 -0.091 0.000 2.113 248 K HA -0.233 4.094 4.320 0.010 0.000 0.208 248 K C 2.029 178.593 176.600 -0.060 0.000 1.047 248 K CA 1.597 57.845 56.287 -0.065 0.000 0.928 248 K CB -0.119 32.356 32.500 -0.042 0.000 0.716 248 K HN 0.360 nan 8.250 nan 0.000 0.446 249 K N 0.473 120.839 120.400 -0.057 0.000 2.288 249 K HA 0.016 4.342 4.320 0.010 0.000 0.201 249 K C 0.647 177.224 176.600 -0.039 0.000 1.048 249 K CA 0.398 56.668 56.287 -0.030 0.000 0.956 249 K CB 0.029 32.530 32.500 0.000 0.000 0.746 249 K HN 0.124 nan 8.250 nan 0.000 0.461 250 I N 2.903 123.407 120.570 -0.110 0.000 2.460 250 I HA -0.094 4.082 4.170 0.010 0.000 0.297 250 I C 1.301 177.365 176.117 -0.089 0.000 1.139 250 I CA -0.122 61.093 61.300 -0.141 0.000 1.340 250 I CB 0.506 38.266 38.000 -0.400 0.000 1.444 250 I HN 0.148 nan 8.210 nan 0.000 0.557 251 S N 2.133 117.807 115.700 -0.043 0.000 2.453 251 S HA -0.087 4.389 4.470 0.010 0.000 0.231 251 S C 1.166 175.740 174.600 -0.043 0.000 1.005 251 S CA -0.091 58.080 58.200 -0.048 0.000 0.949 251 S CB -0.041 63.121 63.200 -0.064 0.000 0.774 251 S HN 0.596 nan 8.310 nan 0.000 0.510 252 S N 1.732 117.418 115.700 -0.023 0.000 2.429 252 S HA 0.142 4.618 4.470 0.010 0.000 0.292 252 S C 0.981 175.569 174.600 -0.020 0.000 1.183 252 S CA -0.518 57.680 58.200 -0.003 0.000 1.088 252 S CB 0.433 63.666 63.200 0.056 0.000 1.018 252 S HN 0.557 nan 8.310 nan 0.000 0.511 253 E N 3.762 123.950 120.200 -0.020 0.000 2.110 253 E HA -0.135 4.221 4.350 0.010 0.000 0.193 253 E C 1.892 178.488 176.600 -0.008 0.000 0.988 253 E CA 1.332 57.718 56.400 -0.023 0.000 0.804 253 E CB -0.227 29.462 29.700 -0.018 0.000 0.745 253 E HN 0.743 nan 8.360 nan 0.000 0.458 254 S N -0.361 115.345 115.700 0.011 0.000 2.356 254 S HA -0.151 4.325 4.470 0.010 0.000 0.223 254 S C 2.014 176.654 174.600 0.068 0.000 1.032 254 S CA 1.306 59.526 58.200 0.032 0.000 1.005 254 S CB -0.270 62.947 63.200 0.028 0.000 0.867 254 S HN 0.434 nan 8.310 nan 0.000 0.449 255 A N 1.617 124.483 122.820 0.077 0.000 1.902 255 A HA -0.069 4.257 4.320 0.010 0.000 0.217 255 A C 2.202 179.784 177.584 -0.002 0.000 1.181 255 A CA 1.696 53.811 52.037 0.131 0.000 0.623 255 A CB -0.753 18.386 19.000 0.231 0.000 0.818 255 A HN 0.618 nan 8.150 nan 0.000 0.443 256 R N -0.057 120.380 120.500 -0.105 0.000 2.073 256 R HA -0.168 4.178 4.340 0.010 0.000 0.234 256 R C 2.269 178.506 176.300 -0.104 0.000 1.134 256 R CA 1.667 57.660 56.100 -0.178 0.000 0.952 256 R CB -0.401 29.805 30.300 -0.156 0.000 0.850 256 R HN 0.701 nan 8.270 nan 0.000 0.433 257 N N -0.248 118.432 118.700 -0.034 0.000 2.104 257 N HA -0.250 4.496 4.740 0.010 0.000 0.190 257 N C 1.767 177.294 175.510 0.028 0.000 1.024 257 N CA 1.520 54.566 53.050 -0.006 0.000 0.853 257 N CB -0.202 38.296 38.487 0.018 0.000 1.008 257 N HN 0.303 nan 8.380 nan 0.000 0.424 258 Y N 1.619 121.901 120.300 -0.030 0.000 2.200 258 Y HA -0.086 4.471 4.550 0.010 0.000 0.290 258 Y C 2.380 178.272 175.900 -0.014 0.000 1.137 258 Y CA 1.016 59.113 58.100 -0.006 0.000 1.163 258 Y CB -0.483 37.992 38.460 0.025 0.000 0.988 258 Y HN 0.005 nan 8.280 nan 0.000 0.518 259 I N 0.908 121.337 120.570 -0.236 0.000 2.194 259 I HA -0.363 3.813 4.170 0.010 0.000 0.246 259 I C 2.119 178.060 176.117 -0.293 0.000 1.093 259 I CA 1.804 62.913 61.300 -0.319 0.000 1.355 259 I CB -1.312 36.511 38.000 -0.296 0.000 1.046 259 I HN 0.467 nan 8.210 nan 0.000 0.413 260 Q N -0.096 119.577 119.800 -0.211 0.000 2.436 260 Q HA -0.097 4.250 4.340 0.010 0.000 0.209 260 Q C 2.079 177.994 176.000 -0.141 0.000 0.965 260 Q CA 1.358 57.070 55.803 -0.153 0.000 0.910 260 Q CB -0.102 28.570 28.738 -0.110 0.000 0.980 260 Q HN 0.599 nan 8.270 nan 0.000 0.491 261 S N -0.159 115.431 115.700 -0.183 0.000 2.522 261 S HA 0.031 4.507 4.470 0.010 0.000 0.227 261 S C 0.798 175.308 174.600 -0.151 0.000 0.986 261 S CA -0.070 58.048 58.200 -0.136 0.000 0.929 261 S CB -0.145 62.998 63.200 -0.094 0.000 0.769 261 S HN 0.161 nan 8.310 nan 0.000 0.529 262 L N 2.547 123.642 121.223 -0.214 0.000 2.350 262 L HA 0.319 4.665 4.340 0.010 0.000 0.275 262 L C 0.227 177.041 176.870 -0.092 0.000 1.099 262 L CA -0.622 54.122 54.840 -0.160 0.000 0.808 262 L CB 0.670 42.610 42.059 -0.199 0.000 1.149 262 L HN 0.013 nan 8.230 nan 0.000 0.442 263 T N 2.489 117.010 114.554 -0.056 0.000 2.902 263 T HA 0.029 4.385 4.350 0.010 0.000 0.301 263 T C 0.185 174.867 174.700 -0.031 0.000 1.012 263 T CA -0.273 61.806 62.100 -0.035 0.000 1.151 263 T CB 0.198 69.054 68.868 -0.019 0.000 0.946 263 T HN 0.481 nan 8.240 nan 0.000 0.542 264 Q N 2.547 122.331 119.800 -0.027 0.000 2.364 264 Q HA 0.331 4.677 4.340 0.010 0.000 0.267 264 Q C -0.294 175.704 176.000 -0.003 0.000 0.999 264 Q CA 0.420 56.212 55.803 -0.018 0.000 0.886 264 Q CB 0.507 29.235 28.738 -0.018 0.000 1.243 264 Q HN 0.571 nan 8.270 nan 0.000 0.415 265 M N 3.490 123.094 119.600 0.008 0.000 2.393 265 M HA 0.431 4.917 4.480 0.010 0.000 0.299 265 M C -2.398 173.923 176.300 0.035 0.000 1.103 265 M CA -2.112 53.202 55.300 0.022 0.000 0.910 265 M CB 2.465 35.083 32.600 0.029 0.000 1.659 265 M HN 0.408 nan 8.290 nan 0.000 0.445 266 P HA 0.189 nan 4.420 nan 0.000 0.279 266 P C -1.328 176.018 177.300 0.077 0.000 1.252 266 P CA -0.554 62.576 63.100 0.050 0.000 0.811 266 P CB 0.728 32.452 31.700 0.041 0.000 1.035 267 K N 2.439 122.898 120.400 0.097 0.000 2.484 267 K HA 0.081 4.407 4.320 0.010 0.000 0.280 267 K C 0.284 176.977 176.600 0.155 0.000 1.013 267 K CA 0.076 56.453 56.287 0.150 0.000 1.029 267 K CB 0.013 32.601 32.500 0.147 0.000 0.902 267 K HN 0.415 nan 8.250 nan 0.000 0.481 268 M N 2.683 122.401 119.600 0.197 0.000 2.202 268 M HA 0.021 4.507 4.480 0.010 0.000 0.316 268 M C 0.641 177.095 176.300 0.257 0.000 1.138 268 M CA -0.327 55.069 55.300 0.160 0.000 1.151 268 M CB 0.413 33.059 32.600 0.076 0.000 1.422 268 M HN 0.572 nan 8.290 nan 0.000 0.471 269 N N 0.947 119.752 118.700 0.175 0.000 2.401 269 N HA 0.057 4.804 4.740 0.010 0.000 0.255 269 N C -0.002 175.673 175.510 0.276 0.000 1.110 269 N CA 0.162 53.335 53.050 0.204 0.000 0.949 269 N CB 0.370 38.921 38.487 0.107 0.000 1.110 269 N HN 0.440 nan 8.380 nan 0.000 0.490 270 F N 2.497 122.489 119.950 0.070 0.000 2.216 270 F HA -0.047 4.487 4.527 0.011 0.000 0.300 270 F C 2.266 178.163 175.800 0.162 0.000 1.085 270 F CA 0.903 58.995 58.000 0.153 0.000 1.326 270 F CB -0.733 38.396 39.000 0.215 0.000 1.027 270 F HN 0.674 nan 8.300 nan 0.000 0.497 271 A N -0.090 122.891 122.820 0.270 0.000 2.015 271 A HA -0.201 4.125 4.320 0.010 0.000 0.219 271 A C 1.943 179.579 177.584 0.086 0.000 1.163 271 A CA 1.881 54.015 52.037 0.161 0.000 0.646 271 A CB -0.963 18.102 19.000 0.109 0.000 0.806 271 A HN 0.493 nan 8.150 nan 0.000 0.448 272 N N -0.774 117.957 118.700 0.051 0.000 2.416 272 N HA 0.019 4.765 4.740 0.010 0.000 0.177 272 N C 1.287 176.734 175.510 -0.106 0.000 1.036 272 N CA 0.739 53.780 53.050 -0.015 0.000 0.901 272 N CB 0.174 38.656 38.487 -0.009 0.000 0.976 272 N HN 0.276 nan 8.380 nan 0.000 0.444 273 V N -0.004 119.794 119.914 -0.193 0.000 2.446 273 V HA -0.032 4.095 4.120 0.010 0.000 0.244 273 V C 0.166 175.862 176.094 -0.663 0.000 1.039 273 V CA 1.195 63.181 62.300 -0.523 0.000 1.045 273 V CB -0.216 31.101 31.823 -0.842 0.000 0.681 273 V HN 0.172 nan 8.190 nan 0.000 0.459 274 F N 0.472 120.364 119.950 -0.098 0.000 2.461 274 F HA 0.487 5.021 4.527 0.011 0.000 0.321 274 F C 0.281 176.055 175.800 -0.043 0.000 1.203 274 F CA -0.563 57.388 58.000 -0.083 0.000 1.238 274 F CB -0.382 38.567 39.000 -0.086 0.000 1.528 274 F HN -0.053 nan 8.300 nan 0.000 0.554 275 I N 1.794 122.389 120.570 0.042 0.000 2.741 275 I HA 0.095 4.271 4.170 0.010 0.000 0.288 275 I C 1.415 177.562 176.117 0.050 0.000 1.192 275 I CA 1.076 62.395 61.300 0.032 0.000 1.426 275 I CB -0.056 37.940 38.000 -0.007 0.000 1.367 275 I HN 0.800 nan 8.210 nan 0.000 0.563 276 G N 4.075 112.904 108.800 0.048 0.000 2.199 276 G HA2 -0.225 3.741 3.960 0.010 0.000 0.254 276 G HA3 -0.225 3.741 3.960 0.010 0.000 0.254 276 G C 0.409 175.339 174.900 0.051 0.000 0.982 276 G CA -0.063 45.063 45.100 0.043 0.000 0.632 276 G HN 1.013 nan 8.290 nan 0.000 0.529 277 A N 0.138 122.997 122.820 0.065 0.000 2.407 277 A HA 0.565 4.891 4.320 0.010 0.000 0.248 277 A C 0.726 178.326 177.584 0.026 0.000 1.082 277 A CA 0.390 52.454 52.037 0.045 0.000 0.785 277 A CB 0.253 19.276 19.000 0.039 0.000 1.020 277 A HN 0.856 nan 8.150 nan 0.000 0.489 278 N N 2.032 120.745 118.700 0.022 0.000 2.301 278 N HA -0.015 4.732 4.740 0.010 0.000 0.267 278 N C -1.764 173.735 175.510 -0.018 0.000 1.304 278 N CA -1.145 51.923 53.050 0.031 0.000 0.851 278 N CB 0.669 39.221 38.487 0.109 0.000 1.070 278 N HN 0.217 nan 8.380 nan 0.000 0.483 279 P HA -0.107 nan 4.420 nan 0.000 0.219 279 P C 1.386 178.677 177.300 -0.015 0.000 1.146 279 P CA 1.021 64.124 63.100 0.005 0.000 0.808 279 P CB 0.258 31.971 31.700 0.023 0.000 0.779 280 L N -1.441 119.783 121.223 0.002 0.000 2.156 280 L HA -0.095 4.251 4.340 0.010 0.000 0.208 280 L C 2.431 179.139 176.870 -0.271 0.000 1.095 280 L CA 1.276 56.139 54.840 0.038 0.000 0.770 280 L CB -1.013 41.162 42.059 0.194 0.000 0.914 280 L HN -0.037 nan 8.230 nan 0.000 0.439 281 A N -0.240 122.245 122.820 -0.559 0.000 1.898 281 A HA -0.118 4.208 4.320 0.010 0.000 0.216 281 A C 2.330 179.598 177.584 -0.528 0.000 1.181 281 A CA 1.450 52.907 52.037 -0.967 0.000 0.620 281 A CB -0.705 17.799 19.000 -0.827 0.000 0.819 281 A HN 0.161 nan 8.150 nan 0.000 0.442 282 V N 0.538 120.284 119.914 -0.280 0.000 2.287 282 V HA -0.296 3.831 4.120 0.010 0.000 0.248 282 V C 2.337 178.366 176.094 -0.108 0.000 1.053 282 V CA 2.580 64.813 62.300 -0.111 0.000 1.027 282 V CB -0.870 30.975 31.823 0.036 0.000 0.646 282 V HN 0.728 nan 8.190 nan 0.000 0.447 283 D N -0.362 119.973 120.400 -0.108 0.000 2.104 283 D HA -0.204 4.442 4.640 0.010 0.000 0.194 283 D C 1.979 178.187 176.300 -0.152 0.000 0.994 283 D CA 1.454 55.417 54.000 -0.063 0.000 0.830 283 D CB -0.148 40.704 40.800 0.088 0.000 0.959 283 D HN 0.263 nan 8.370 nan 0.000 0.452 284 L N 0.228 121.227 121.223 -0.373 0.000 2.017 284 L HA -0.074 4.273 4.340 0.010 0.000 0.208 284 L C 2.166 178.869 176.870 -0.278 0.000 1.073 284 L CA 1.491 56.023 54.840 -0.514 0.000 0.745 284 L CB -0.667 40.922 42.059 -0.783 0.000 0.894 284 L HN 0.213 nan 8.230 nan 0.000 0.432 285 L N -0.553 120.510 121.223 -0.267 0.000 2.043 285 L HA -0.279 4.067 4.340 0.010 0.000 0.212 285 L C 2.561 179.398 176.870 -0.054 0.000 1.075 285 L CA 1.779 56.534 54.840 -0.141 0.000 0.752 285 L CB -0.681 41.267 42.059 -0.185 0.000 0.891 285 L HN 0.385 nan 8.230 nan 0.000 0.432 286 E N -0.056 119.998 120.200 -0.243 0.000 2.160 286 E HA -0.251 4.105 4.350 0.010 0.000 0.195 286 E C 2.097 178.549 176.600 -0.247 0.000 0.991 286 E CA 1.208 57.272 56.400 -0.560 0.000 0.810 286 E CB -0.018 29.324 29.700 -0.596 0.000 0.742 286 E HN 0.482 nan 8.360 nan 0.000 0.466 287 K N -0.282 120.037 120.400 -0.136 0.000 2.305 287 K HA 0.082 4.408 4.320 0.010 0.000 0.199 287 K C 1.986 178.589 176.600 0.006 0.000 1.047 287 K CA 0.509 56.770 56.287 -0.044 0.000 0.976 287 K CB 0.184 32.679 32.500 -0.007 0.000 0.765 287 K HN 0.082 nan 8.250 nan 0.000 0.474 288 M N 0.249 119.841 119.600 -0.014 0.000 2.287 288 M HA 0.007 4.493 4.480 0.010 0.000 0.266 288 M C 0.712 177.048 176.300 0.059 0.000 1.079 288 M CA 1.055 56.371 55.300 0.026 0.000 1.146 288 M CB 0.233 32.820 32.600 -0.023 0.000 1.374 288 M HN -0.011 nan 8.290 nan 0.000 0.435 289 L N 1.475 122.706 121.223 0.013 0.000 2.796 289 L HA 0.225 4.571 4.340 0.010 0.000 0.235 289 L C -0.693 176.348 176.870 0.285 0.000 1.344 289 L CA -0.643 54.186 54.840 -0.019 0.000 1.245 289 L CB -0.363 41.659 42.059 -0.062 0.000 1.556 289 L HN -0.069 nan 8.230 nan 0.000 0.423 290 V N 0.792 120.909 119.914 0.338 0.000 2.439 290 V HA 0.066 4.192 4.120 0.010 0.000 0.282 290 V C 1.084 177.429 176.094 0.419 0.000 1.039 290 V CA -0.447 62.038 62.300 0.307 0.000 0.913 290 V CB 2.287 34.217 31.823 0.179 0.000 0.983 290 V HN 0.377 nan 8.190 nan 0.000 0.460 291 L N 2.834 124.260 121.223 0.339 0.000 2.017 291 L HA 0.012 4.358 4.340 0.010 0.000 0.208 291 L C 1.312 178.296 176.870 0.191 0.000 1.073 291 L CA 1.661 56.651 54.840 0.251 0.000 0.745 291 L CB -0.303 41.889 42.059 0.222 0.000 0.894 291 L HN 0.773 nan 8.230 nan 0.000 0.432 292 D N -1.161 119.339 120.400 0.167 0.000 2.342 292 D HA -0.008 4.639 4.640 0.010 0.000 0.260 292 D C 1.439 177.822 176.300 0.138 0.000 1.278 292 D CA 0.722 54.803 54.000 0.134 0.000 0.910 292 D CB 1.143 42.000 40.800 0.095 0.000 1.079 292 D HN 0.365 nan 8.370 nan 0.000 0.496 293 S N 2.869 118.649 115.700 0.134 0.000 2.400 293 S HA -0.210 4.266 4.470 0.010 0.000 0.232 293 S C 1.256 175.922 174.600 0.110 0.000 1.025 293 S CA 0.766 59.044 58.200 0.130 0.000 0.993 293 S CB 0.015 63.286 63.200 0.117 0.000 0.808 293 S HN 0.422 nan 8.310 nan 0.000 0.478 294 D N 1.856 122.312 120.400 0.093 0.000 2.265 294 D HA -0.020 4.626 4.640 0.010 0.000 0.208 294 D C 1.643 177.987 176.300 0.073 0.000 0.977 294 D CA 1.080 55.124 54.000 0.074 0.000 0.871 294 D CB -0.111 40.726 40.800 0.061 0.000 0.925 294 D HN 0.608 nan 8.370 nan 0.000 0.485 295 K N -0.309 120.143 120.400 0.085 0.000 2.355 295 K HA 0.170 4.496 4.320 0.010 0.000 0.198 295 K C 0.512 177.166 176.600 0.091 0.000 1.039 295 K CA -0.290 56.045 56.287 0.079 0.000 1.075 295 K CB 1.040 33.584 32.500 0.073 0.000 0.870 295 K HN -0.040 nan 8.250 nan 0.000 0.540 296 R N 1.419 121.988 120.500 0.114 0.000 2.643 296 R HA 0.132 4.479 4.340 0.010 0.000 0.270 296 R C 0.316 176.679 176.300 0.104 0.000 1.061 296 R CA -0.147 56.030 56.100 0.127 0.000 1.107 296 R CB 0.504 30.907 30.300 0.170 0.000 0.999 296 R HN 0.095 nan 8.270 nan 0.000 0.460 297 I N 1.764 122.392 120.570 0.097 0.000 2.752 297 I HA -0.070 4.106 4.170 0.010 0.000 0.287 297 I C 0.790 176.970 176.117 0.105 0.000 1.188 297 I CA 0.480 61.837 61.300 0.094 0.000 1.427 297 I CB 0.804 38.858 38.000 0.091 0.000 1.365 297 I HN 0.726 nan 8.210 nan 0.000 0.585 298 T N 3.657 118.272 114.554 0.102 0.000 2.847 298 T HA 0.467 4.824 4.350 0.010 0.000 0.279 298 T C 1.051 175.821 174.700 0.116 0.000 0.984 298 T CA -0.185 61.984 62.100 0.115 0.000 0.988 298 T CB 1.601 70.529 68.868 0.100 0.000 1.040 298 T HN 0.705 nan 8.240 nan 0.000 0.528 299 A N 1.140 124.041 122.820 0.135 0.000 1.883 299 A HA 0.152 4.479 4.320 0.010 0.000 0.217 299 A C 2.666 180.275 177.584 0.043 0.000 1.186 299 A CA 1.995 54.071 52.037 0.065 0.000 0.624 299 A CB -1.617 17.393 19.000 0.017 0.000 0.822 299 A HN 1.286 nan 8.150 nan 0.000 0.444 300 A N -0.842 122.017 122.820 0.065 0.000 1.902 300 A HA -0.228 4.098 4.320 0.010 0.000 0.217 300 A C 2.128 179.756 177.584 0.075 0.000 1.181 300 A CA 1.828 53.906 52.037 0.068 0.000 0.623 300 A CB -0.582 18.464 19.000 0.077 0.000 0.818 300 A HN 0.659 nan 8.150 nan 0.000 0.443 301 Q N -0.694 119.156 119.800 0.084 0.000 2.079 301 Q HA -0.025 4.321 4.340 0.010 0.000 0.200 301 Q C 2.411 178.483 176.000 0.120 0.000 0.974 301 Q CA 1.407 57.265 55.803 0.092 0.000 0.840 301 Q CB -0.396 28.398 28.738 0.094 0.000 0.898 301 Q HN 0.675 nan 8.270 nan 0.000 0.430 302 A N 0.764 123.665 122.820 0.135 0.000 1.933 302 A HA -0.161 4.166 4.320 0.010 0.000 0.218 302 A C 2.041 179.796 177.584 0.285 0.000 1.175 302 A CA 1.075 53.242 52.037 0.216 0.000 0.628 302 A CB -0.693 18.414 19.000 0.179 0.000 0.814 302 A HN 0.313 nan 8.150 nan 0.000 0.444 303 L N -0.969 120.313 121.223 0.099 0.000 2.127 303 L HA -0.196 4.150 4.340 0.010 0.000 0.211 303 L C 2.720 179.499 176.870 -0.150 0.000 1.089 303 L CA 1.029 55.888 54.840 0.033 0.000 0.757 303 L CB -0.314 41.761 42.059 0.027 0.000 0.899 303 L HN 0.439 nan 8.230 nan 0.000 0.434 304 A N -2.393 120.303 122.820 -0.207 0.000 2.251 304 A HA -0.050 4.277 4.320 0.010 0.000 0.209 304 A C 0.911 178.483 177.584 -0.021 0.000 1.187 304 A CA -0.116 51.701 52.037 -0.366 0.000 0.823 304 A CB -0.597 18.324 19.000 -0.133 0.000 0.846 304 A HN 0.307 nan 8.150 nan 0.000 0.486 305 H N 0.161 119.278 119.070 0.079 0.000 2.764 305 H HA 0.314 4.876 4.556 0.010 0.000 0.341 305 H C 1.442 176.828 175.328 0.097 0.000 1.072 305 H CA 0.437 56.548 56.048 0.104 0.000 1.444 305 H CB 1.229 31.076 29.762 0.142 0.000 1.458 305 H HN 0.169 nan 8.280 nan 0.000 0.572 306 A N 5.181 127.915 122.820 -0.142 0.000 2.032 306 A HA -0.278 4.048 4.320 0.010 0.000 0.221 306 A C 1.937 179.597 177.584 0.127 0.000 1.165 306 A CA 1.486 53.517 52.037 -0.010 0.000 0.645 306 A CB -0.945 17.989 19.000 -0.109 0.000 0.807 306 A HN 0.856 nan 8.150 nan 0.000 0.453 307 Y N -0.656 119.710 120.300 0.110 0.000 2.315 307 Y HA -0.143 4.413 4.550 0.010 0.000 0.288 307 Y C 1.003 176.715 175.900 -0.313 0.000 1.154 307 Y CA 1.170 59.154 58.100 -0.193 0.000 1.229 307 Y CB -0.340 37.836 38.460 -0.473 0.000 0.980 307 Y HN 0.340 nan 8.280 nan 0.000 0.540 308 F N -1.246 118.798 119.950 0.156 0.000 2.684 308 F HA 0.357 4.891 4.527 0.011 0.000 0.298 308 F C 1.958 177.802 175.800 0.074 0.000 1.120 308 F CA 0.084 58.145 58.000 0.101 0.000 1.332 308 F CB -0.350 38.801 39.000 0.252 0.000 0.986 308 F HN 0.036 nan 8.300 nan 0.000 0.524 309 A N 0.991 123.894 122.820 0.138 0.000 1.927 309 A HA -0.307 4.019 4.320 0.010 0.000 0.220 309 A C 2.273 179.848 177.584 -0.014 0.000 1.185 309 A CA 2.293 54.380 52.037 0.084 0.000 0.639 309 A CB -0.710 18.306 19.000 0.027 0.000 0.820 309 A HN 0.619 nan 8.150 nan 0.000 0.451 310 Q N -2.779 116.930 119.800 -0.152 0.000 2.472 310 Q HA -0.026 4.320 4.340 0.010 0.000 0.208 310 Q C 1.225 176.872 176.000 -0.588 0.000 0.958 310 Q CA 1.418 56.992 55.803 -0.380 0.000 0.932 310 Q CB -0.320 28.109 28.738 -0.516 0.000 1.007 310 Q HN 0.777 nan 8.270 nan 0.000 0.508 311 Y N -0.742 119.451 120.300 -0.178 0.000 2.589 311 Y HA 0.171 4.726 4.550 0.009 0.000 0.271 311 Y C 0.869 176.513 175.900 -0.427 0.000 1.107 311 Y CA -0.599 57.229 58.100 -0.454 0.000 1.273 311 Y CB 0.296 38.202 38.460 -0.923 0.000 1.266 311 Y HN 0.231 nan 8.280 nan 0.000 0.504 312 H N 1.914 120.926 119.070 -0.097 0.000 3.034 312 H HA 0.014 4.576 4.556 0.011 0.000 0.324 312 H C -1.033 174.360 175.328 0.107 0.000 1.015 312 H CA 0.680 56.806 56.048 0.131 0.000 1.429 312 H CB 0.558 30.450 29.762 0.216 0.000 1.429 312 H HN 0.172 nan 8.280 nan 0.000 0.585 313 D N 6.801 127.091 120.400 -0.185 0.000 2.478 313 D HA 0.188 4.834 4.640 0.010 0.000 0.240 313 D C -2.148 174.020 176.300 -0.220 0.000 1.364 313 D CA -2.097 51.757 54.000 -0.244 0.000 0.987 313 D CB 1.843 42.620 40.800 -0.039 0.000 1.328 313 D HN 0.280 nan 8.370 nan 0.000 0.584 314 P HA -0.017 nan 4.420 nan 0.000 0.222 314 P C 0.438 177.741 177.300 0.006 0.000 1.147 314 P CA 0.768 63.825 63.100 -0.072 0.000 0.790 314 P CB 0.432 32.111 31.700 -0.035 0.000 0.780 315 D N -1.421 118.969 120.400 -0.017 0.000 2.340 315 D HA -0.030 4.617 4.640 0.010 0.000 0.220 315 D C 0.360 176.673 176.300 0.023 0.000 1.039 315 D CA 0.764 54.770 54.000 0.010 0.000 0.866 315 D CB -0.026 40.773 40.800 -0.001 0.000 0.913 315 D HN 0.163 nan 8.370 nan 0.000 0.523 316 D N 0.481 120.902 120.400 0.035 0.000 2.804 316 D HA 0.081 4.727 4.640 0.010 0.000 0.308 316 D C -0.668 175.685 176.300 0.089 0.000 1.371 316 D CA -0.102 53.929 54.000 0.051 0.000 0.823 316 D CB 0.106 40.938 40.800 0.053 0.000 1.126 316 D HN -0.105 nan 8.370 nan 0.000 0.467 317 E N 1.417 121.678 120.200 0.101 0.000 3.386 317 E HA 0.218 4.574 4.350 0.010 0.000 0.236 317 E C -2.413 174.279 176.600 0.153 0.000 1.227 317 E CA -1.526 54.955 56.400 0.135 0.000 0.970 317 E CB 1.450 31.241 29.700 0.151 0.000 1.343 317 E HN 0.224 nan 8.360 nan 0.000 0.397 318 P HA 0.024 nan 4.420 nan 0.000 0.272 318 P C 0.134 177.604 177.300 0.284 0.000 1.230 318 P CA -0.293 62.930 63.100 0.204 0.000 0.788 318 P CB 1.029 32.843 31.700 0.190 0.000 0.949 319 V N -1.484 118.542 119.914 0.186 0.000 3.234 319 V HA 0.849 4.975 4.120 0.010 0.000 0.317 319 V C 0.062 176.154 176.094 -0.004 0.000 1.081 319 V CA -1.167 61.178 62.300 0.076 0.000 1.037 319 V CB 0.671 32.508 31.823 0.022 0.000 1.148 319 V HN 0.722 nan 8.190 nan 0.000 0.453 320 A N 0.576 123.183 122.820 -0.355 0.000 2.295 320 A HA 0.601 4.927 4.320 0.010 0.000 0.318 320 A C -0.142 177.389 177.584 -0.089 0.000 1.134 320 A CA -0.590 51.156 52.037 -0.485 0.000 0.827 320 A CB 0.133 18.562 19.000 -0.951 0.000 1.136 320 A HN 0.956 nan 8.150 nan 0.000 0.493 321 D N 1.314 121.715 120.400 0.003 0.000 2.390 321 D HA 0.275 4.922 4.640 0.010 0.000 0.236 321 D C -2.251 174.194 176.300 0.240 0.000 1.189 321 D CA -0.378 53.684 54.000 0.103 0.000 0.887 321 D CB -0.089 40.757 40.800 0.077 0.000 1.198 321 D HN 0.213 nan 8.370 nan 0.000 0.444 322 P HA -0.006 nan 4.420 nan 0.000 0.266 322 P C -0.839 176.593 177.300 0.219 0.000 1.195 322 P CA 0.173 63.367 63.100 0.156 0.000 0.768 322 P CB 0.141 31.899 31.700 0.097 0.000 0.838 323 Y N 2.750 122.980 120.300 -0.117 0.000 2.345 323 Y HA 0.262 4.817 4.550 0.009 0.000 0.331 323 Y C -0.253 175.585 175.900 -0.104 0.000 0.959 323 Y CA -1.114 56.783 58.100 -0.338 0.000 1.204 323 Y CB 0.580 38.642 38.460 -0.664 0.000 1.135 323 Y HN 0.260 nan 8.280 nan 0.000 0.477 324 D N 5.591 125.774 120.400 -0.362 0.000 2.344 324 D HA 0.023 4.669 4.640 0.010 0.000 0.253 324 D C -0.017 176.024 176.300 -0.433 0.000 1.255 324 D CA 0.194 54.031 54.000 -0.273 0.000 0.894 324 D CB 0.744 41.496 40.800 -0.080 0.000 1.067 324 D HN 0.860 nan 8.370 nan 0.000 0.492 325 Q N 1.396 120.968 119.800 -0.380 0.000 2.182 325 Q HA 0.114 4.461 4.340 0.010 0.000 0.270 325 Q C 0.857 176.666 176.000 -0.318 0.000 0.861 325 Q CA -0.424 55.154 55.803 -0.374 0.000 1.098 325 Q CB 0.273 28.779 28.738 -0.388 0.000 1.188 325 Q HN 0.250 nan 8.270 nan 0.000 0.464 326 S N 0.583 116.224 115.700 -0.098 0.000 2.442 326 S HA -0.222 4.254 4.470 0.010 0.000 0.236 326 S C 1.605 176.218 174.600 0.021 0.000 1.007 326 S CA 0.913 59.088 58.200 -0.043 0.000 0.965 326 S CB -0.925 62.284 63.200 0.015 0.000 0.773 326 S HN 0.670 nan 8.310 nan 0.000 0.504 327 F N 2.258 122.281 119.950 0.122 0.000 2.250 327 F HA 0.073 4.606 4.527 0.009 0.000 0.301 327 F C 2.048 178.036 175.800 0.312 0.000 1.077 327 F CA 1.086 59.258 58.000 0.287 0.000 1.348 327 F CB -0.677 38.632 39.000 0.515 0.000 1.040 327 F HN 0.063 nan 8.300 nan 0.000 0.509 328 E N 1.090 120.889 120.200 -0.668 0.000 2.153 328 E HA -0.153 4.203 4.350 0.010 0.000 0.194 328 E C 2.200 178.731 176.600 -0.115 0.000 0.988 328 E CA 1.535 57.650 56.400 -0.474 0.000 0.811 328 E CB -0.464 28.894 29.700 -0.570 0.000 0.746 328 E HN 0.644 nan 8.360 nan 0.000 0.466 329 S N -0.056 115.603 115.700 -0.069 0.000 2.605 329 S HA 0.128 4.604 4.470 0.010 0.000 0.217 329 S C 0.901 175.536 174.600 0.059 0.000 0.958 329 S CA -0.327 57.866 58.200 -0.011 0.000 0.919 329 S CB 0.277 63.453 63.200 -0.040 0.000 0.780 329 S HN -0.013 nan 8.310 nan 0.000 0.507 330 R N 1.709 122.296 120.500 0.146 0.000 2.349 330 R HA 0.287 4.634 4.340 0.010 0.000 0.299 330 R C -1.412 175.028 176.300 0.234 0.000 1.027 330 R CA -0.399 55.796 56.100 0.159 0.000 0.958 330 R CB 0.451 30.853 30.300 0.170 0.000 1.047 330 R HN 0.174 nan 8.270 nan 0.000 0.468 331 D N 5.449 125.918 120.400 0.115 0.000 2.329 331 D HA 0.303 4.949 4.640 0.010 0.000 0.232 331 D C -0.322 175.976 176.300 -0.003 0.000 1.088 331 D CA -0.082 53.997 54.000 0.132 0.000 0.835 331 D CB 1.360 42.209 40.800 0.080 0.000 1.078 331 D HN 0.328 nan 8.370 nan 0.000 0.495 332 L N 1.147 122.355 121.223 -0.025 0.000 2.303 332 L HA 0.496 4.843 4.340 0.010 0.000 0.256 332 L C 0.061 176.839 176.870 -0.154 0.000 1.034 332 L CA -1.057 53.564 54.840 -0.364 0.000 0.832 332 L CB 1.848 43.209 42.059 -1.163 0.000 1.403 332 L HN 0.048 nan 8.230 nan 0.000 0.419 333 L N 0.915 122.027 121.223 -0.185 0.000 2.456 333 L HA 0.286 4.633 4.340 0.010 0.000 0.257 333 L C 1.315 178.214 176.870 0.049 0.000 1.162 333 L CA -0.314 54.508 54.840 -0.029 0.000 0.808 333 L CB 0.904 42.932 42.059 -0.051 0.000 1.136 333 L HN 0.590 nan 8.230 nan 0.000 0.466 334 I N 0.413 121.066 120.570 0.139 0.000 2.118 334 I HA -0.315 3.862 4.170 0.010 0.000 0.241 334 I C 1.710 177.889 176.117 0.103 0.000 1.070 334 I CA 1.479 62.901 61.300 0.203 0.000 1.327 334 I CB -0.187 37.903 38.000 0.150 0.000 1.034 334 I HN 0.740 nan 8.210 nan 0.000 0.405 335 D N 0.489 120.889 120.400 -0.000 0.000 2.218 335 D HA -0.159 4.487 4.640 0.010 0.000 0.204 335 D C 2.114 178.359 176.300 -0.092 0.000 0.976 335 D CA 1.048 55.007 54.000 -0.067 0.000 0.853 335 D CB -0.133 40.624 40.800 -0.071 0.000 0.939 335 D HN 0.461 nan 8.370 nan 0.000 0.481 336 E N -0.666 119.456 120.200 -0.131 0.000 2.072 336 E HA -0.116 4.240 4.350 0.010 0.000 0.190 336 E C 2.104 178.552 176.600 -0.253 0.000 0.982 336 E CA 0.515 56.770 56.400 -0.240 0.000 0.803 336 E CB -0.168 29.313 29.700 -0.365 0.000 0.755 336 E HN 0.413 nan 8.360 nan 0.000 0.453 337 W N 1.750 122.997 121.300 -0.087 0.000 2.363 337 W HA -0.147 4.519 4.660 0.009 0.000 0.296 337 W C 2.487 178.985 176.519 -0.035 0.000 1.212 337 W CA 0.673 57.960 57.345 -0.096 0.000 1.260 337 W CB 0.043 29.525 29.460 0.038 0.000 1.131 337 W HN 0.007 nan 8.180 nan 0.000 0.530 338 K N 0.118 120.593 120.400 0.124 0.000 2.057 338 K HA -0.203 4.123 4.320 0.010 0.000 0.207 338 K C 2.338 178.952 176.600 0.024 0.000 1.049 338 K CA 1.688 57.854 56.287 -0.202 0.000 0.931 338 K CB -0.469 31.698 32.500 -0.556 0.000 0.714 338 K HN -0.030 nan 8.250 nan 0.000 0.440 339 S N 0.588 116.284 115.700 -0.007 0.000 2.368 339 S HA -0.059 4.417 4.470 0.010 0.000 0.224 339 S C 1.922 176.567 174.600 0.076 0.000 1.029 339 S CA 0.890 59.108 58.200 0.029 0.000 0.988 339 S CB -0.218 62.960 63.200 -0.037 0.000 0.838 339 S HN 0.324 nan 8.310 nan 0.000 0.462 340 L N 0.766 121.991 121.223 0.004 0.000 2.042 340 L HA -0.129 4.217 4.340 0.010 0.000 0.210 340 L C 2.755 179.769 176.870 0.241 0.000 1.076 340 L CA 1.731 56.562 54.840 -0.016 0.000 0.749 340 L CB -1.177 40.630 42.059 -0.420 0.000 0.893 340 L HN 0.360 nan 8.230 nan 0.000 0.432 341 T N -1.411 113.371 114.554 0.380 0.000 2.708 341 T HA -0.260 4.096 4.350 0.010 0.000 0.266 341 T C 1.697 176.596 174.700 0.331 0.000 1.037 341 T CA 1.452 63.883 62.100 0.551 0.000 1.146 341 T CB -0.452 68.876 68.868 0.767 0.000 0.865 341 T HN 0.256 nan 8.240 nan 0.000 0.435 342 Y N 2.539 122.854 120.300 0.026 0.000 2.114 342 Y HA -0.228 4.328 4.550 0.011 0.000 0.282 342 Y C 2.080 177.857 175.900 -0.205 0.000 1.165 342 Y CA 1.539 59.361 58.100 -0.464 0.000 1.148 342 Y CB -0.657 37.475 38.460 -0.545 0.000 0.972 342 Y HN 0.158 nan 8.280 nan 0.000 0.504 343 D N -0.026 120.335 120.400 -0.064 0.000 2.133 343 D HA -0.186 4.460 4.640 0.010 0.000 0.195 343 D C 2.058 178.326 176.300 -0.054 0.000 0.997 343 D CA 1.670 55.623 54.000 -0.080 0.000 0.840 343 D CB -0.211 40.607 40.800 0.031 0.000 0.947 343 D HN 0.470 nan 8.370 nan 0.000 0.452 344 E N 0.261 120.491 120.200 0.050 0.000 2.106 344 E HA -0.077 4.279 4.350 0.010 0.000 0.192 344 E C 2.456 179.090 176.600 0.056 0.000 0.984 344 E CA 0.240 56.692 56.400 0.088 0.000 0.806 344 E CB -0.163 29.623 29.700 0.142 0.000 0.750 344 E HN 0.184 nan 8.360 nan 0.000 0.458 345 V N 1.925 121.824 119.914 -0.024 0.000 2.261 345 V HA -0.238 3.888 4.120 0.010 0.000 0.246 345 V C 2.391 178.446 176.094 -0.065 0.000 1.047 345 V CA 1.239 63.511 62.300 -0.046 0.000 1.015 345 V CB -0.403 31.354 31.823 -0.109 0.000 0.642 345 V HN 0.200 nan 8.190 nan 0.000 0.446 346 I N 1.393 121.805 120.570 -0.263 0.000 2.335 346 I HA -0.164 4.012 4.170 0.010 0.000 0.251 346 I C 2.409 178.491 176.117 -0.060 0.000 1.129 346 I CA 2.271 63.429 61.300 -0.237 0.000 1.402 346 I CB -1.299 36.434 38.000 -0.446 0.000 1.069 346 I HN 0.563 nan 8.210 nan 0.000 0.424 347 S N -0.517 115.172 115.700 -0.017 0.000 2.575 347 S HA 0.026 4.502 4.470 0.010 0.000 0.215 347 S C 0.688 175.333 174.600 0.076 0.000 0.966 347 S CA -0.527 57.686 58.200 0.022 0.000 0.911 347 S CB -0.840 62.370 63.200 0.016 0.000 0.780 347 S HN 0.198 nan 8.310 nan 0.000 0.514 348 F N 2.932 122.878 119.950 -0.007 0.000 2.608 348 F HA 0.384 4.918 4.527 0.012 0.000 0.380 348 F C -0.347 175.467 175.800 0.024 0.000 1.083 348 F CA -0.226 57.786 58.000 0.020 0.000 1.266 348 F CB 0.606 39.629 39.000 0.038 0.000 1.076 348 F HN -0.059 nan 8.300 nan 0.000 0.574 349 V N 8.573 127.993 119.914 -0.824 0.000 2.409 349 V HA 0.328 4.455 4.120 0.010 0.000 0.291 349 V C -1.919 173.534 176.094 -1.068 0.000 1.020 349 V CA -1.729 60.175 62.300 -0.659 0.000 0.848 349 V CB 1.330 32.960 31.823 -0.321 0.000 0.990 349 V HN 0.683 nan 8.190 nan 0.000 0.430 350 P HA 0.218 nan 4.420 nan 0.000 0.269 350 P C -2.558 174.637 177.300 -0.174 0.000 1.215 350 P CA -1.028 61.916 63.100 -0.260 0.000 0.780 350 P CB -0.126 31.611 31.700 0.061 0.000 0.898 351 P HA 0.250 nan 4.420 nan 0.000 0.271 351 P C -2.316 174.977 177.300 -0.012 0.000 1.218 351 P CA -1.090 61.995 63.100 -0.026 0.000 0.780 351 P CB -0.905 30.816 31.700 0.034 0.000 0.901 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 352 P CB 0.000 31.692 31.700 -0.014 0.000 0.726