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 1oz1_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVXXXXLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH TDDEMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.344 176.300 0.074 0.000 0.893 5 R CA 0.000 56.159 56.100 0.098 0.000 0.921 5 R CB 0.000 30.382 30.300 0.136 0.000 0.687 6 P HA 0.237 nan 4.420 nan 0.000 0.274 6 P C -0.693 176.611 177.300 0.007 0.000 1.256 6 P CA -0.267 62.790 63.100 -0.071 0.000 0.795 6 P CB 0.696 32.238 31.700 -0.264 0.000 1.038 7 T N 1.114 115.655 114.554 -0.021 0.000 2.832 7 T HA 0.354 4.711 4.350 0.011 0.000 0.296 7 T C -0.110 174.610 174.700 0.032 0.000 0.968 7 T CA 0.167 62.321 62.100 0.090 0.000 1.107 7 T CB -0.123 68.784 68.868 0.066 0.000 0.916 7 T HN 0.141 nan 8.240 nan 0.000 0.517 8 F N 2.564 122.536 119.950 0.037 0.000 2.425 8 F HA 0.553 5.087 4.527 0.011 0.000 0.331 8 F C 0.174 176.066 175.800 0.154 0.000 1.085 8 F CA -1.277 56.748 58.000 0.041 0.000 1.028 8 F CB 0.916 39.898 39.000 -0.029 0.000 1.177 8 F HN 0.582 nan 8.300 nan 0.000 0.487 9 Y N -0.789 119.614 120.300 0.172 0.000 2.562 9 Y HA 0.847 5.404 4.550 0.011 0.000 0.343 9 Y C -0.799 175.204 175.900 0.171 0.000 1.025 9 Y CA -1.668 56.516 58.100 0.140 0.000 1.082 9 Y CB 1.253 39.765 38.460 0.085 0.000 1.264 9 Y HN 0.472 nan 8.280 nan 0.000 0.478 10 R N 1.733 122.315 120.500 0.137 0.000 2.604 10 R HA 0.515 4.862 4.340 0.011 0.000 0.287 10 R C -1.323 175.048 176.300 0.117 0.000 0.970 10 R CA -1.021 55.130 56.100 0.086 0.000 0.946 10 R CB 1.869 32.241 30.300 0.119 0.000 1.127 10 R HN 0.844 nan 8.270 nan 0.000 0.473 11 Q N 1.194 121.064 119.800 0.118 0.000 2.327 11 Q HA 0.112 4.459 4.340 0.011 0.000 0.265 11 Q C -1.724 174.364 176.000 0.148 0.000 0.993 11 Q CA -0.502 55.378 55.803 0.128 0.000 0.885 11 Q CB 2.370 31.167 28.738 0.099 0.000 1.379 11 Q HN 0.617 nan 8.270 nan 0.000 0.408 12 E N 3.837 124.103 120.200 0.110 0.000 2.223 12 E HA 0.486 4.843 4.350 0.011 0.000 0.282 12 E C -1.424 175.202 176.600 0.045 0.000 1.046 12 E CA -0.062 56.402 56.400 0.108 0.000 0.857 12 E CB 0.625 30.375 29.700 0.082 0.000 1.055 12 E HN 0.492 nan 8.360 nan 0.000 0.409 13 L N 3.969 125.221 121.223 0.049 0.000 2.472 13 L HA 0.228 4.575 4.340 0.011 0.000 0.260 13 L C -0.797 176.073 176.870 -0.000 0.000 0.963 13 L CA -1.199 53.566 54.840 -0.125 0.000 0.829 13 L CB 1.890 43.608 42.059 -0.568 0.000 1.348 13 L HN 0.732 nan 8.230 nan 0.000 0.408 14 N N 1.956 120.640 118.700 -0.028 0.000 2.745 14 N HA -0.302 4.444 4.740 0.011 0.000 0.271 14 N C 0.062 175.627 175.510 0.091 0.000 0.960 14 N CA 1.349 54.421 53.050 0.036 0.000 0.833 14 N CB -1.211 37.298 38.487 0.037 0.000 0.919 14 N HN 0.811 nan 8.380 nan 0.000 0.566 15 K N -4.508 115.935 120.400 0.072 0.000 3.547 15 K HA -0.256 4.071 4.320 0.011 0.000 0.309 15 K C 0.116 176.771 176.600 0.091 0.000 1.324 15 K CA 1.757 58.083 56.287 0.065 0.000 0.988 15 K CB -2.242 30.278 32.500 0.034 0.000 1.261 15 K HN 0.932 nan 8.250 nan 0.000 0.444 16 T N -1.704 112.952 114.554 0.170 0.000 2.930 16 T HA 0.710 5.067 4.350 0.011 0.000 0.290 16 T C 0.039 174.906 174.700 0.279 0.000 1.052 16 T CA -1.071 61.131 62.100 0.171 0.000 1.017 16 T CB 1.849 70.772 68.868 0.092 0.000 1.137 16 T HN 0.144 nan 8.240 nan 0.000 0.511 17 I N 1.977 122.665 120.570 0.197 0.000 2.379 17 I HA 0.240 4.417 4.170 0.011 0.000 0.290 17 I C -0.582 175.717 176.117 0.304 0.000 1.063 17 I CA -0.391 61.050 61.300 0.234 0.000 1.351 17 I CB 0.277 38.360 38.000 0.139 0.000 1.410 17 I HN 0.558 nan 8.210 nan 0.000 0.505 18 W N 6.056 127.422 121.300 0.111 0.000 2.322 18 W HA 0.352 5.019 4.660 0.011 0.000 0.307 18 W C 0.402 176.963 176.519 0.070 0.000 1.220 18 W CA -0.459 56.996 57.345 0.184 0.000 1.210 18 W CB 0.559 30.105 29.460 0.143 0.000 1.223 18 W HN 0.377 nan 8.180 nan 0.000 0.511 19 E N 3.359 123.694 120.200 0.226 0.000 2.186 19 E HA 0.487 4.844 4.350 0.011 0.000 0.255 19 E C -1.259 175.392 176.600 0.084 0.000 0.881 19 E CA -0.550 55.916 56.400 0.110 0.000 0.752 19 E CB 0.923 30.694 29.700 0.118 0.000 1.176 19 E HN 0.318 nan 8.360 nan 0.000 0.421 20 V N 1.371 121.257 119.914 -0.047 0.000 3.007 20 V HA 0.726 4.853 4.120 0.011 0.000 0.311 20 V C -2.803 173.001 176.094 -0.483 0.000 1.120 20 V CA -2.903 59.232 62.300 -0.276 0.000 0.980 20 V CB 1.657 33.416 31.823 -0.106 0.000 1.033 20 V HN 0.501 nan 8.190 nan 0.000 0.429 21 P HA 0.187 nan 4.420 nan 0.000 0.266 21 P C 0.560 177.770 177.300 -0.149 0.000 1.195 21 P CA 0.261 62.908 63.100 -0.754 0.000 0.768 21 P CB 0.399 31.591 31.700 -0.847 0.000 0.838 22 E N 2.998 123.173 120.200 -0.041 0.000 2.171 22 E HA -0.289 4.068 4.350 0.011 0.000 0.197 22 E C 1.837 178.399 176.600 -0.063 0.000 0.997 22 E CA 1.052 57.473 56.400 0.034 0.000 0.810 22 E CB -0.295 29.356 29.700 -0.081 0.000 0.738 22 E HN 0.526 nan 8.360 nan 0.000 0.467 23 R N 0.770 121.131 120.500 -0.231 0.000 2.139 23 R HA -0.171 4.176 4.340 0.011 0.000 0.243 23 R C 0.264 176.367 176.300 -0.328 0.000 1.145 23 R CA 1.114 57.004 56.100 -0.351 0.000 0.976 23 R CB -0.728 29.240 30.300 -0.555 0.000 0.866 23 R HN 0.169 nan 8.270 nan 0.000 0.449 24 Y N 1.967 122.281 120.300 0.025 0.000 2.383 24 Y HA 0.266 4.822 4.550 0.011 0.000 0.344 24 Y C 0.378 176.397 175.900 0.197 0.000 0.986 24 Y CA -0.751 57.401 58.100 0.088 0.000 1.175 24 Y CB 1.015 39.521 38.460 0.076 0.000 1.152 24 Y HN 0.022 nan 8.280 nan 0.000 0.511 25 Q N 1.528 121.522 119.800 0.324 0.000 2.433 25 Q HA 0.231 4.577 4.340 0.011 0.000 0.279 25 Q C -0.437 175.707 176.000 0.240 0.000 1.105 25 Q CA -1.247 54.715 55.803 0.264 0.000 0.815 25 Q CB 1.927 30.775 28.738 0.183 0.000 1.403 25 Q HN 0.732 nan 8.270 nan 0.000 0.435 26 N N 0.450 119.252 118.700 0.169 0.000 2.708 26 N HA -0.193 4.554 4.740 0.011 0.000 0.255 26 N C -1.507 174.060 175.510 0.095 0.000 1.046 26 N CA 0.162 53.279 53.050 0.112 0.000 0.715 26 N CB -0.921 37.617 38.487 0.086 0.000 0.895 26 N HN 0.410 nan 8.380 nan 0.000 0.545 27 L N 0.712 121.983 121.223 0.079 0.000 2.410 27 L HA 0.255 4.602 4.340 0.011 0.000 0.273 27 L C 0.335 177.160 176.870 -0.074 0.000 1.152 27 L CA 0.613 55.441 54.840 -0.019 0.000 0.855 27 L CB 1.048 43.049 42.059 -0.098 0.000 1.129 27 L HN 0.328 nan 8.230 nan 0.000 0.463 28 S N 3.914 119.562 115.700 -0.088 0.000 2.557 28 S HA 0.580 5.057 4.470 0.011 0.000 0.291 28 S C -2.685 171.844 174.600 -0.117 0.000 1.116 28 S CA -1.561 56.585 58.200 -0.089 0.000 0.992 28 S CB 1.680 64.860 63.200 -0.033 0.000 1.028 28 S HN 0.276 nan 8.310 nan 0.000 0.484 29 P HA 0.081 nan 4.420 nan 0.000 0.264 29 P C 0.774 178.051 177.300 -0.038 0.000 1.193 29 P CA -0.184 62.852 63.100 -0.107 0.000 0.763 29 P CB 0.505 32.152 31.700 -0.088 0.000 0.810 30 V N 1.066 120.978 119.914 -0.004 0.000 3.497 30 V HA 0.614 4.741 4.120 0.011 0.000 0.272 30 V C 0.481 176.606 176.094 0.052 0.000 1.474 30 V CA 0.750 63.065 62.300 0.025 0.000 1.025 30 V CB 0.206 32.049 31.823 0.033 0.000 0.820 30 V HN 0.586 nan 8.190 nan 0.000 0.437 31 G N -0.704 108.145 108.800 0.080 0.000 2.673 31 G HA2 0.596 4.563 3.960 0.011 0.000 0.292 31 G HA3 0.596 4.563 3.960 0.011 0.000 0.292 31 G C -1.541 173.445 174.900 0.142 0.000 1.450 31 G CA 0.211 45.388 45.100 0.127 0.000 0.837 31 G HN 0.650 nan 8.290 nan 0.000 0.505 32 S N -1.250 114.518 115.700 0.114 0.000 2.565 32 S HA 0.956 5.433 4.470 0.011 0.000 0.269 32 S C -0.197 174.322 174.600 -0.134 0.000 1.153 32 S CA 0.617 58.782 58.200 -0.057 0.000 0.835 32 S CB 1.602 64.777 63.200 -0.042 0.000 1.122 32 S HN 2.503 nan 8.310 nan 0.000 0.462 33 G N 0.499 109.046 108.800 -0.421 0.000 2.315 33 G HA2 0.566 4.533 3.960 0.011 0.000 0.294 33 G HA3 0.566 4.533 3.960 0.011 0.000 0.294 33 G C 0.437 175.083 174.900 -0.424 0.000 1.300 33 G CA 0.122 45.028 45.100 -0.323 0.000 0.843 33 G HN 1.352 nan 8.290 nan 0.000 0.527 34 A N -0.918 121.799 122.820 -0.172 0.000 2.070 34 A HA 0.100 4.427 4.320 0.011 0.000 0.220 34 A C 1.962 179.468 177.584 -0.130 0.000 1.159 34 A CA 2.422 54.389 52.037 -0.116 0.000 0.656 34 A CB -0.942 18.049 19.000 -0.015 0.000 0.800 34 A HN 1.545 nan 8.150 nan 0.000 0.453 35 Y N -2.133 118.137 120.300 -0.050 0.000 2.509 35 Y HA 0.366 4.923 4.550 0.012 0.000 0.293 35 Y C 1.092 176.935 175.900 -0.095 0.000 1.133 35 Y CA 0.018 58.074 58.100 -0.074 0.000 1.283 35 Y CB -0.554 37.859 38.460 -0.079 0.000 1.001 35 Y HN 0.542 nan 8.280 nan 0.000 0.555 36 G N 0.254 108.630 108.800 -0.705 0.000 2.250 36 G HA2 0.243 4.210 3.960 0.011 0.000 0.196 36 G HA3 0.243 4.210 3.960 0.011 0.000 0.196 36 G C -0.993 173.537 174.900 -0.617 0.000 1.308 36 G CA -0.391 44.425 45.100 -0.473 0.000 1.207 36 G HN 0.949 nan 8.290 nan 0.000 0.505 37 S N -1.819 113.796 115.700 -0.143 0.000 2.570 37 S HA 0.793 5.270 4.470 0.011 0.000 0.270 37 S C -1.268 173.576 174.600 0.407 0.000 1.149 37 S CA -0.112 58.153 58.200 0.108 0.000 0.837 37 S CB 2.042 65.331 63.200 0.149 0.000 1.124 37 S HN 1.739 nan 8.310 nan 0.000 0.465 38 V N 0.767 120.901 119.914 0.368 0.000 2.588 38 V HA 0.596 4.723 4.120 0.011 0.000 0.304 38 V C -0.480 175.712 176.094 0.162 0.000 1.042 38 V CA -0.572 61.928 62.300 0.333 0.000 0.877 38 V CB 1.271 33.234 31.823 0.233 0.000 0.996 38 V HN 1.175 nan 8.190 nan 0.000 0.425 39 C N 3.441 122.799 119.300 0.096 0.000 2.456 39 C HA 0.849 5.316 4.460 0.011 0.000 0.325 39 C C 0.831 175.822 174.990 0.002 0.000 1.217 39 C CA -0.723 58.224 59.018 -0.118 0.000 1.687 39 C CB 1.297 28.749 27.740 -0.480 0.000 2.270 39 C HN 1.028 nan 8.230 nan 0.000 0.499 40 A N 2.173 124.993 122.820 0.000 0.000 2.371 40 A HA 0.787 5.114 4.320 0.011 0.000 0.257 40 A C 0.061 177.683 177.584 0.063 0.000 1.089 40 A CA 0.253 52.318 52.037 0.047 0.000 0.794 40 A CB 0.290 19.320 19.000 0.050 0.000 1.029 40 A HN 1.545 nan 8.150 nan 0.000 0.488 41 A N 0.615 123.506 122.820 0.118 0.000 2.602 41 A HA 0.690 5.017 4.320 0.011 0.000 0.290 41 A C -1.388 176.352 177.584 0.260 0.000 1.114 41 A CA -0.462 51.686 52.037 0.185 0.000 0.683 41 A CB 0.788 19.910 19.000 0.203 0.000 1.281 41 A HN 1.398 nan 8.150 nan 0.000 0.416 42 F N 1.276 121.308 119.950 0.138 0.000 2.411 42 F HA 0.533 5.067 4.527 0.012 0.000 0.352 42 F C -0.324 175.564 175.800 0.148 0.000 1.123 42 F CA -0.588 57.483 58.000 0.118 0.000 1.044 42 F CB 1.371 40.413 39.000 0.070 0.000 1.135 42 F HN 0.538 nan 8.300 nan 0.000 0.461 43 D N 4.015 124.155 120.400 -0.433 0.000 2.441 43 D HA 0.096 4.742 4.640 0.011 0.000 0.221 43 D C 1.230 177.178 176.300 -0.588 0.000 1.156 43 D CA 0.036 53.828 54.000 -0.346 0.000 0.896 43 D CB 1.031 41.746 40.800 -0.141 0.000 1.028 43 D HN 0.667 nan 8.370 nan 0.000 0.509 44 T N 1.011 115.379 114.554 -0.311 0.000 2.929 44 T HA -0.161 4.196 4.350 0.011 0.000 0.271 44 T C 1.611 176.225 174.700 -0.144 0.000 1.085 44 T CA 0.670 62.704 62.100 -0.109 0.000 1.125 44 T CB -0.012 68.883 68.868 0.045 0.000 0.874 44 T HN 0.282 nan 8.240 nan 0.000 0.494 45 K N 1.347 121.616 120.400 -0.218 0.000 2.217 45 K HA -0.060 4.267 4.320 0.011 0.000 0.202 45 K C 1.996 178.513 176.600 -0.138 0.000 1.051 45 K CA 1.643 57.830 56.287 -0.168 0.000 0.952 45 K CB -0.119 32.262 32.500 -0.198 0.000 0.736 45 K HN 0.673 nan 8.250 nan 0.000 0.453 46 T N -4.964 109.480 114.554 -0.183 0.000 2.959 46 T HA 0.209 4.566 4.350 0.011 0.000 0.254 46 T C 1.145 175.764 174.700 -0.134 0.000 1.003 46 T CA 0.500 62.522 62.100 -0.129 0.000 0.950 46 T CB 0.757 69.561 68.868 -0.106 0.000 1.090 46 T HN 0.217 nan 8.240 nan 0.000 0.503 47 G N 1.716 110.363 108.800 -0.254 0.000 2.148 47 G HA2 -0.202 3.765 3.960 0.011 0.000 0.254 47 G HA3 -0.202 3.765 3.960 0.011 0.000 0.254 47 G C -0.136 174.596 174.900 -0.279 0.000 0.981 47 G CA 0.254 45.225 45.100 -0.215 0.000 0.670 47 G HN 0.640 nan 8.290 nan 0.000 0.528 48 L N 0.446 121.444 121.223 -0.374 0.000 2.309 48 L HA 0.541 4.888 4.340 0.011 0.000 0.282 48 L C 1.072 177.842 176.870 -0.167 0.000 1.036 48 L CA -1.091 53.654 54.840 -0.158 0.000 0.806 48 L CB 1.085 43.109 42.059 -0.058 0.000 1.220 48 L HN 0.023 nan 8.230 nan 0.000 0.429 49 R N 2.596 123.133 120.500 0.062 0.000 2.316 49 R HA 0.314 4.661 4.340 0.011 0.000 0.314 49 R C -0.547 175.811 176.300 0.097 0.000 1.069 49 R CA -0.275 55.907 56.100 0.138 0.000 0.959 49 R CB 0.778 31.184 30.300 0.178 0.000 0.987 49 R HN 0.499 nan 8.270 nan 0.000 0.446 50 V N -0.607 119.360 119.914 0.088 0.000 2.815 50 V HA 0.813 4.940 4.120 0.011 0.000 0.314 50 V C -0.043 176.092 176.094 0.069 0.000 1.064 50 V CA -1.266 61.072 62.300 0.063 0.000 0.952 50 V CB 1.921 33.778 31.823 0.056 0.000 1.020 50 V HN 0.749 nan 8.190 nan 0.000 0.439 51 A N 2.932 125.785 122.820 0.053 0.000 2.274 51 A HA 0.761 5.088 4.320 0.011 0.000 0.309 51 A C -0.369 177.246 177.584 0.051 0.000 1.226 51 A CA -0.539 51.535 52.037 0.061 0.000 0.853 51 A CB 0.811 19.847 19.000 0.059 0.000 1.146 51 A HN 1.262 nan 8.150 nan 0.000 0.518 52 V N 3.529 123.507 119.914 0.106 0.000 2.347 52 V HA 0.337 4.464 4.120 0.011 0.000 0.280 52 V C 0.247 176.531 176.094 0.317 0.000 1.021 52 V CA -0.561 61.838 62.300 0.165 0.000 0.847 52 V CB 1.168 33.142 31.823 0.252 0.000 0.990 52 V HN 0.909 nan 8.190 nan 0.000 0.444 53 K N 4.597 125.083 120.400 0.144 0.000 2.213 53 K HA 0.447 4.774 4.320 0.011 0.000 0.270 53 K C -0.332 176.148 176.600 -0.200 0.000 1.002 53 K CA -0.655 55.690 56.287 0.096 0.000 0.868 53 K CB 1.031 33.552 32.500 0.035 0.000 1.093 53 K HN 0.629 nan 8.250 nan 0.000 0.454 54 K N 6.310 126.448 120.400 -0.437 0.000 2.263 54 K HA 0.227 4.554 4.320 0.011 0.000 0.272 54 K C -0.514 175.746 176.600 -0.567 0.000 1.033 54 K CA -0.562 55.125 56.287 -1.001 0.000 0.884 54 K CB 0.596 32.140 32.500 -1.593 0.000 1.107 54 K HN 0.616 nan 8.250 nan 0.000 0.460 55 L N 2.739 123.645 121.223 -0.528 0.000 2.456 55 L HA 0.054 4.400 4.340 0.011 0.000 0.272 55 L C 0.598 177.251 176.870 -0.361 0.000 1.189 55 L CA -0.037 54.597 54.840 -0.343 0.000 0.846 55 L CB 1.093 42.952 42.059 -0.332 0.000 1.111 55 L HN 0.651 nan 8.230 nan 0.000 0.475 56 S N 3.328 118.871 115.700 -0.262 0.000 2.451 56 S HA 0.426 4.903 4.470 0.011 0.000 0.301 56 S C 0.209 174.675 174.600 -0.223 0.000 1.116 56 S CA -0.680 57.372 58.200 -0.246 0.000 1.093 56 S CB 0.775 63.844 63.200 -0.218 0.000 1.017 56 S HN 0.663 nan 8.310 nan 0.000 0.482 57 R N 2.074 122.427 120.500 -0.245 0.000 3.264 57 R HA -0.094 4.253 4.340 0.011 0.000 0.251 57 R C -1.968 174.146 176.300 -0.310 0.000 0.971 57 R CA 0.684 56.626 56.100 -0.263 0.000 0.658 57 R CB -1.659 28.473 30.300 -0.280 0.000 1.095 57 R HN 0.631 nan 8.270 nan 0.000 0.443 58 P HA -0.175 nan 4.420 nan 0.000 0.218 58 P C 0.377 177.166 177.300 -0.852 0.000 1.149 58 P CA 1.472 64.098 63.100 -0.790 0.000 0.817 58 P CB 0.123 31.058 31.700 -1.275 0.000 0.785 59 F N -1.106 118.786 119.950 -0.096 0.000 2.835 59 F HA 0.341 4.874 4.527 0.011 0.000 0.342 59 F C 2.201 177.958 175.800 -0.072 0.000 1.202 59 F CA -0.530 57.436 58.000 -0.056 0.000 1.240 59 F CB 0.041 38.983 39.000 -0.096 0.000 1.005 59 F HN -0.168 nan 8.300 nan 0.000 0.507 60 Q N 1.188 120.950 119.800 -0.063 0.000 2.167 60 Q HA -0.060 4.287 4.340 0.011 0.000 0.202 60 Q C 0.717 176.672 176.000 -0.073 0.000 0.970 60 Q CA 1.234 56.934 55.803 -0.172 0.000 0.855 60 Q CB 0.396 28.844 28.738 -0.483 0.000 0.911 60 Q HN 0.470 nan 8.270 nan 0.000 0.438 61 S N -2.582 113.146 115.700 0.047 0.000 2.671 61 S HA 0.315 4.792 4.470 0.011 0.000 0.277 61 S C 0.723 175.437 174.600 0.190 0.000 1.165 61 S CA -0.850 57.435 58.200 0.143 0.000 0.822 61 S CB 0.226 63.562 63.200 0.227 0.000 1.150 61 S HN 0.193 nan 8.310 nan 0.000 0.479 62 I N 0.612 121.284 120.570 0.169 0.000 2.127 62 I HA -0.158 4.018 4.170 0.011 0.000 0.241 62 I C 2.184 178.352 176.117 0.085 0.000 1.075 62 I CA 1.524 62.938 61.300 0.190 0.000 1.334 62 I CB -0.376 37.744 38.000 0.200 0.000 1.040 62 I HN 0.615 nan 8.210 nan 0.000 0.405 63 I N -0.093 120.510 120.570 0.055 0.000 2.286 63 I HA -0.331 3.846 4.170 0.011 0.000 0.248 63 I C 2.398 178.443 176.117 -0.121 0.000 1.115 63 I CA 1.661 62.926 61.300 -0.058 0.000 1.392 63 I CB -0.372 37.584 38.000 -0.074 0.000 1.065 63 I HN 0.215 nan 8.210 nan 0.000 0.418 64 H N -0.238 118.800 119.070 -0.052 0.000 2.326 64 H HA -0.077 4.485 4.556 0.012 0.000 0.301 64 H C 2.257 177.539 175.328 -0.076 0.000 1.081 64 H CA 1.590 57.592 56.048 -0.075 0.000 1.334 64 H CB -0.308 29.411 29.762 -0.071 0.000 1.385 64 H HN 0.342 nan 8.280 nan 0.000 0.504 65 A N 0.897 123.806 122.820 0.148 0.000 1.877 65 A HA -0.211 4.116 4.320 0.011 0.000 0.216 65 A C 2.163 179.752 177.584 0.009 0.000 1.186 65 A CA 1.786 53.986 52.037 0.272 0.000 0.620 65 A CB -0.463 18.799 19.000 0.438 0.000 0.822 65 A HN 0.363 nan 8.150 nan 0.000 0.443 66 K N -0.635 119.509 120.400 -0.427 0.000 2.057 66 K HA -0.160 4.167 4.320 0.011 0.000 0.207 66 K C 2.374 178.792 176.600 -0.303 0.000 1.049 66 K CA 1.329 57.099 56.287 -0.861 0.000 0.931 66 K CB -0.195 31.665 32.500 -1.067 0.000 0.714 66 K HN 0.391 nan 8.250 nan 0.000 0.440 67 R N 0.117 120.507 120.500 -0.185 0.000 2.096 67 R HA -0.101 4.246 4.340 0.011 0.000 0.235 67 R C 1.788 178.048 176.300 -0.066 0.000 1.127 67 R CA 1.850 57.885 56.100 -0.109 0.000 0.968 67 R CB -0.322 29.890 30.300 -0.147 0.000 0.861 67 R HN 0.224 nan 8.270 nan 0.000 0.440 68 T N 0.184 114.705 114.554 -0.054 0.000 2.737 68 T HA -0.176 4.181 4.350 0.011 0.000 0.265 68 T C 1.378 176.114 174.700 0.061 0.000 1.038 68 T CA 1.451 63.528 62.100 -0.039 0.000 1.144 68 T CB -0.458 68.328 68.868 -0.136 0.000 0.866 68 T HN 0.345 nan 8.240 nan 0.000 0.434 69 Y N 2.337 122.631 120.300 -0.009 0.000 2.128 69 Y HA -0.167 4.390 4.550 0.012 0.000 0.284 69 Y C 2.677 178.493 175.900 -0.139 0.000 1.154 69 Y CA 1.684 59.761 58.100 -0.038 0.000 1.149 69 Y CB -0.296 38.137 38.460 -0.045 0.000 0.976 69 Y HN -0.004 nan 8.280 nan 0.000 0.505 70 R N 0.471 120.909 120.500 -0.105 0.000 2.083 70 R HA -0.240 4.107 4.340 0.011 0.000 0.237 70 R C 2.359 178.646 176.300 -0.022 0.000 1.137 70 R CA 2.065 58.167 56.100 0.004 0.000 0.951 70 R CB -0.537 29.887 30.300 0.207 0.000 0.851 70 R HN 0.575 nan 8.270 nan 0.000 0.434 71 E N 0.089 120.267 120.200 -0.036 0.000 2.077 71 E HA -0.220 4.137 4.350 0.011 0.000 0.193 71 E C 1.998 178.561 176.600 -0.061 0.000 0.989 71 E CA 1.220 57.600 56.400 -0.033 0.000 0.800 71 E CB -0.073 29.597 29.700 -0.050 0.000 0.746 71 E HN 0.289 nan 8.360 nan 0.000 0.452 72 L N 1.308 122.472 121.223 -0.098 0.000 2.046 72 L HA -0.140 4.207 4.340 0.011 0.000 0.208 72 L C 2.291 179.091 176.870 -0.117 0.000 1.077 72 L CA 1.613 56.394 54.840 -0.098 0.000 0.747 72 L CB -0.438 41.584 42.059 -0.061 0.000 0.896 72 L HN 0.040 nan 8.230 nan 0.000 0.432 73 R N -0.527 119.828 120.500 -0.242 0.000 2.081 73 R HA -0.111 4.236 4.340 0.011 0.000 0.235 73 R C 2.289 178.618 176.300 0.049 0.000 1.131 73 R CA 1.610 57.621 56.100 -0.149 0.000 0.960 73 R CB -0.967 29.126 30.300 -0.346 0.000 0.856 73 R HN 0.406 nan 8.270 nan 0.000 0.436 74 L N 0.438 121.658 121.223 -0.004 0.000 2.027 74 L HA -0.140 4.207 4.340 0.011 0.000 0.206 74 L C 2.525 179.319 176.870 -0.126 0.000 1.074 74 L CA 1.091 55.853 54.840 -0.131 0.000 0.745 74 L CB -0.444 41.562 42.059 -0.089 0.000 0.898 74 L HN 0.111 nan 8.230 nan 0.000 0.433 75 L N -0.489 120.696 121.223 -0.063 0.000 2.083 75 L HA -0.221 4.126 4.340 0.011 0.000 0.209 75 L C 2.546 179.426 176.870 0.016 0.000 1.083 75 L CA 1.310 56.125 54.840 -0.042 0.000 0.752 75 L CB -0.476 41.565 42.059 -0.030 0.000 0.899 75 L HN 0.224 nan 8.230 nan 0.000 0.433 76 K N -0.973 119.460 120.400 0.056 0.000 2.209 76 K HA -0.222 4.105 4.320 0.011 0.000 0.204 76 K C 1.969 178.660 176.600 0.150 0.000 1.048 76 K CA 1.196 57.571 56.287 0.148 0.000 0.940 76 K CB -0.139 32.463 32.500 0.170 0.000 0.729 76 K HN 0.311 nan 8.250 nan 0.000 0.451 77 H N -0.300 118.782 119.070 0.019 0.000 2.482 77 H HA 0.108 4.671 4.556 0.011 0.000 0.286 77 H C 0.060 175.415 175.328 0.046 0.000 1.017 77 H CA 0.324 56.392 56.048 0.032 0.000 1.322 77 H CB 0.352 30.091 29.762 -0.038 0.000 1.426 77 H HN -0.098 nan 8.280 nan 0.000 0.546 78 M N 1.505 121.143 119.600 0.064 0.000 2.292 78 M HA 0.119 4.606 4.480 0.011 0.000 0.342 78 M C -0.443 175.861 176.300 0.006 0.000 1.538 78 M CA 0.346 55.678 55.300 0.054 0.000 1.163 78 M CB 0.534 33.080 32.600 -0.089 0.000 1.823 78 M HN 0.026 nan 8.290 nan 0.000 0.462 79 K N 2.728 123.117 120.400 -0.018 0.000 2.954 79 K HA 0.318 4.645 4.320 0.011 0.000 0.171 79 K C -1.165 175.271 176.600 -0.273 0.000 1.079 79 K CA -0.159 56.079 56.287 -0.083 0.000 0.908 79 K CB 0.293 32.783 32.500 -0.017 0.000 1.142 79 K HN 0.524 nan 8.250 nan 0.000 0.613 80 H N -0.054 118.739 119.070 -0.461 0.000 3.038 80 H HA 0.176 4.738 4.556 0.010 0.000 0.362 80 H C -0.061 175.079 175.328 -0.313 0.000 1.167 80 H CA -0.260 55.445 56.048 -0.573 0.000 1.197 80 H CB 1.673 30.737 29.762 -1.163 0.000 1.840 80 H HN 0.314 nan 8.280 nan 0.000 0.540 81 E N 2.079 121.965 120.200 -0.523 0.000 2.160 81 E HA -0.162 4.194 4.350 0.011 0.000 0.195 81 E C 0.313 176.854 176.600 -0.098 0.000 0.991 81 E CA 1.435 57.671 56.400 -0.272 0.000 0.810 81 E CB 0.172 29.692 29.700 -0.301 0.000 0.742 81 E HN 0.521 nan 8.360 nan 0.000 0.466 82 N N -0.408 118.360 118.700 0.113 0.000 2.251 82 N HA 0.087 4.834 4.740 0.011 0.000 0.217 82 N C -1.234 174.304 175.510 0.048 0.000 1.124 82 N CA -0.250 52.837 53.050 0.063 0.000 0.843 82 N CB 1.245 39.756 38.487 0.041 0.000 1.024 82 N HN -0.157 nan 8.380 nan 0.000 0.501 83 V N 0.973 120.920 119.914 0.056 0.000 2.789 83 V HA 0.277 4.404 4.120 0.011 0.000 0.311 83 V C 0.111 176.230 176.094 0.042 0.000 1.073 83 V CA -1.199 61.127 62.300 0.043 0.000 0.921 83 V CB 2.655 34.452 31.823 -0.044 0.000 1.009 83 V HN 0.151 nan 8.190 nan 0.000 0.426 84 I N 2.920 123.556 120.570 0.109 0.000 2.906 84 I HA 0.184 4.361 4.170 0.011 0.000 0.302 84 I C 0.846 177.010 176.117 0.078 0.000 1.220 84 I CA 0.790 62.157 61.300 0.112 0.000 1.441 84 I CB 0.357 38.456 38.000 0.164 0.000 1.336 84 I HN 0.819 nan 8.210 nan 0.000 0.565 85 G N 7.300 116.179 108.800 0.132 0.000 2.371 85 G HA2 0.448 4.415 3.960 0.011 0.000 0.326 85 G HA3 0.448 4.415 3.960 0.011 0.000 0.326 85 G C -0.981 173.978 174.900 0.098 0.000 1.127 85 G CA -0.765 44.408 45.100 0.123 0.000 0.885 85 G HN 0.580 nan 8.290 nan 0.000 0.477 86 L N 2.869 124.142 121.223 0.084 0.000 2.342 86 L HA 0.296 4.643 4.340 0.011 0.000 0.285 86 L C 1.211 178.157 176.870 0.126 0.000 1.095 86 L CA -0.078 54.792 54.840 0.049 0.000 0.843 86 L CB 0.447 42.515 42.059 0.015 0.000 1.201 86 L HN 0.565 nan 8.230 nan 0.000 0.445 87 L N 2.626 123.867 121.223 0.029 0.000 2.131 87 L HA 0.140 4.487 4.340 0.011 0.000 0.206 87 L C 0.156 177.157 176.870 0.217 0.000 1.087 87 L CA 0.706 55.597 54.840 0.086 0.000 0.767 87 L CB -0.040 41.981 42.059 -0.064 0.000 0.917 87 L HN 0.654 nan 8.230 nan 0.000 0.441 88 D N -2.089 118.287 120.400 -0.040 0.000 2.663 88 D HA 0.384 5.031 4.640 0.011 0.000 0.233 88 D C -1.658 174.385 176.300 -0.428 0.000 1.240 88 D CA -0.209 53.715 54.000 -0.127 0.000 0.774 88 D CB 2.546 43.514 40.800 0.280 0.000 1.443 88 D HN -0.278 nan 8.370 nan 0.000 0.441 89 V N 3.293 122.898 119.914 -0.515 0.000 2.808 89 V HA 0.917 5.044 4.120 0.011 0.000 0.308 89 V C -1.614 174.503 176.094 0.038 0.000 1.099 89 V CA -0.455 61.658 62.300 -0.311 0.000 0.920 89 V CB 1.225 32.806 31.823 -0.402 0.000 1.014 89 V HN 0.536 nan 8.190 nan 0.000 0.425 90 F N 2.505 122.508 119.950 0.089 0.000 2.711 90 F HA 0.911 5.445 4.527 0.011 0.000 0.313 90 F C -0.759 175.231 175.800 0.316 0.000 1.141 90 F CA -0.599 57.520 58.000 0.197 0.000 0.941 90 F CB 1.752 40.887 39.000 0.226 0.000 1.349 90 F HN 0.576 nan 8.300 nan 0.000 0.464 91 T N 0.929 115.865 114.554 0.638 0.000 2.933 91 T HA 0.500 4.857 4.350 0.011 0.000 0.305 91 T C -2.394 172.506 174.700 0.333 0.000 1.092 91 T CA -1.804 60.633 62.100 0.561 0.000 1.008 91 T CB 1.955 71.164 68.868 0.568 0.000 1.102 91 T HN 0.552 nan 8.240 nan 0.000 0.469 92 P HA 0.193 nan 4.420 nan 0.000 0.229 92 P C 0.441 177.591 177.300 -0.249 0.000 1.160 92 P CA 0.097 62.815 63.100 -0.637 0.000 0.777 92 P CB -0.212 31.186 31.700 -0.502 0.000 0.814 93 A N 0.819 123.668 122.820 0.049 0.000 2.483 93 A HA 0.079 4.406 4.320 0.011 0.000 0.238 93 A C 1.270 178.913 177.584 0.098 0.000 1.070 93 A CA 0.078 52.179 52.037 0.106 0.000 0.770 93 A CB 0.011 19.168 19.000 0.261 0.000 1.008 93 A HN 0.063 nan 8.150 nan 0.000 0.497 94 R N 0.084 120.625 120.500 0.069 0.000 2.308 94 R HA 0.153 4.500 4.340 0.011 0.000 0.202 94 R C 0.082 176.449 176.300 0.111 0.000 0.898 94 R CA 0.853 57.002 56.100 0.083 0.000 1.046 94 R CB 0.245 30.571 30.300 0.044 0.000 1.026 94 R HN 0.853 nan 8.270 nan 0.000 0.512 95 S N -1.390 114.347 115.700 0.061 0.000 2.625 95 S HA 0.160 4.637 4.470 0.011 0.000 0.271 95 S C 0.313 174.691 174.600 -0.371 0.000 1.161 95 S CA -0.909 57.273 58.200 -0.031 0.000 0.820 95 S CB 1.293 64.472 63.200 -0.034 0.000 1.137 95 S HN -0.008 nan 8.310 nan 0.000 0.470 96 L N 1.390 122.187 121.223 -0.710 0.000 2.042 96 L HA -0.004 4.343 4.340 0.011 0.000 0.210 96 L C 2.154 178.832 176.870 -0.320 0.000 1.076 96 L CA 2.256 56.571 54.840 -0.875 0.000 0.749 96 L CB -1.180 40.510 42.059 -0.614 0.000 0.893 96 L HN 0.880 nan 8.230 nan 0.000 0.432 97 E N 0.179 120.264 120.200 -0.192 0.000 2.118 97 E HA -0.248 4.109 4.350 0.011 0.000 0.195 97 E C 1.753 178.314 176.600 -0.066 0.000 0.992 97 E CA 1.593 57.931 56.400 -0.103 0.000 0.804 97 E CB -0.281 29.376 29.700 -0.071 0.000 0.741 97 E HN 0.831 nan 8.360 nan 0.000 0.458 98 E N -0.012 120.159 120.200 -0.048 0.000 2.476 98 E HA 0.002 4.359 4.350 0.011 0.000 0.196 98 E C -0.257 176.383 176.600 0.068 0.000 1.029 98 E CA -0.484 55.915 56.400 -0.001 0.000 0.896 98 E CB -0.073 29.628 29.700 0.002 0.000 1.012 98 E HN 0.074 nan 8.360 nan 0.000 0.475 99 F N 2.457 122.319 119.950 -0.148 0.000 2.533 99 F HA 0.190 4.724 4.527 0.012 0.000 0.378 99 F C 0.403 176.200 175.800 -0.004 0.000 1.070 99 F CA -0.249 57.700 58.000 -0.085 0.000 1.172 99 F CB 0.480 39.331 39.000 -0.247 0.000 1.085 99 F HN -0.056 nan 8.300 nan 0.000 0.552 100 N N 2.737 121.348 118.700 -0.149 0.000 2.249 100 N HA 0.017 4.764 4.740 0.011 0.000 0.239 100 N C -1.006 174.386 175.510 -0.196 0.000 1.185 100 N CA 0.049 52.987 53.050 -0.187 0.000 0.825 100 N CB 0.432 38.876 38.487 -0.072 0.000 1.372 100 N HN 0.457 nan 8.380 nan 0.000 0.472 101 D N 0.956 121.298 120.400 -0.096 0.000 2.350 101 D HA 0.452 5.099 4.640 0.011 0.000 0.245 101 D C -0.486 175.826 176.300 0.020 0.000 1.036 101 D CA -0.269 53.663 54.000 -0.114 0.000 0.848 101 D CB 3.144 43.912 40.800 -0.054 0.000 1.307 101 D HN -0.290 nan 8.370 nan 0.000 0.469 102 V N 2.517 122.316 119.914 -0.193 0.000 2.588 102 V HA 0.379 4.506 4.120 0.011 0.000 0.304 102 V C -1.155 174.701 176.094 -0.397 0.000 1.042 102 V CA -0.745 61.509 62.300 -0.077 0.000 0.877 102 V CB 1.260 33.059 31.823 -0.039 0.000 0.996 102 V HN 0.397 nan 8.190 nan 0.000 0.425 103 Y N 4.461 124.470 120.300 -0.483 0.000 2.376 103 Y HA 0.724 5.281 4.550 0.011 0.000 0.340 103 Y C -0.129 175.388 175.900 -0.638 0.000 0.965 103 Y CA -0.756 56.920 58.100 -0.706 0.000 1.078 103 Y CB 1.845 39.519 38.460 -1.311 0.000 1.193 103 Y HN 0.415 nan 8.280 nan 0.000 0.452 104 L N 3.655 124.714 121.223 -0.273 0.000 2.346 104 L HA 0.826 5.172 4.340 0.011 0.000 0.274 104 L C -1.035 175.742 176.870 -0.155 0.000 1.007 104 L CA -1.197 53.512 54.840 -0.219 0.000 0.818 104 L CB 1.947 43.911 42.059 -0.158 0.000 1.284 104 L HN 0.298 nan 8.230 nan 0.000 0.424 105 V N 1.118 120.946 119.914 -0.145 0.000 2.588 105 V HA 0.653 4.780 4.120 0.011 0.000 0.304 105 V C -0.201 175.849 176.094 -0.073 0.000 1.042 105 V CA -0.333 61.911 62.300 -0.093 0.000 0.877 105 V CB 2.001 33.776 31.823 -0.079 0.000 0.996 105 V HN 0.868 nan 8.190 nan 0.000 0.425 106 T N 1.797 116.322 114.554 -0.049 0.000 2.778 106 T HA 0.530 4.887 4.350 0.011 0.000 0.293 106 T C -0.804 173.865 174.700 -0.053 0.000 1.144 106 T CA -0.581 61.489 62.100 -0.051 0.000 1.010 106 T CB 1.098 69.982 68.868 0.027 0.000 1.325 106 T HN 0.780 nan 8.240 nan 0.000 0.515 107 H N 0.999 120.090 119.070 0.036 0.000 2.928 107 H HA 0.320 4.883 4.556 0.011 0.000 0.338 107 H C 0.062 175.410 175.328 0.034 0.000 1.047 107 H CA -0.290 55.779 56.048 0.035 0.000 1.435 107 H CB 0.182 29.960 29.762 0.027 0.000 1.428 107 H HN 0.221 nan 8.280 nan 0.000 0.590 108 L N 3.882 125.197 121.223 0.154 0.000 2.418 108 L HA 0.084 4.431 4.340 0.011 0.000 0.274 108 L C -0.568 176.358 176.870 0.094 0.000 1.135 108 L CA 0.237 55.140 54.840 0.105 0.000 0.870 108 L CB -0.065 42.053 42.059 0.098 0.000 1.154 108 L HN 0.577 nan 8.230 nan 0.000 0.462 109 M N 4.134 123.774 119.600 0.067 0.000 2.367 109 M HA 0.367 4.854 4.480 0.011 0.000 0.339 109 M C 0.862 177.180 176.300 0.031 0.000 1.177 109 M CA -0.128 55.198 55.300 0.042 0.000 1.068 109 M CB 1.124 33.740 32.600 0.027 0.000 1.602 109 M HN 0.738 nan 8.290 nan 0.000 0.457 110 G N 1.318 110.130 108.800 0.021 0.000 2.598 110 G HA2 0.460 4.427 3.960 0.011 0.000 0.225 110 G HA3 0.460 4.427 3.960 0.011 0.000 0.225 110 G C -0.006 174.897 174.900 0.005 0.000 1.631 110 G CA 0.095 45.206 45.100 0.017 0.000 0.821 110 G HN 0.775 nan 8.290 nan 0.000 0.610 111 A N 0.924 123.743 122.820 -0.002 0.000 2.388 111 A HA 0.560 4.887 4.320 0.011 0.000 0.257 111 A C -0.160 177.410 177.584 -0.023 0.000 1.095 111 A CA 0.137 52.167 52.037 -0.010 0.000 0.791 111 A CB 0.369 19.362 19.000 -0.012 0.000 1.029 111 A HN 0.588 nan 8.150 nan 0.000 0.489 112 D N 0.634 121.018 120.400 -0.027 0.000 2.592 112 D HA 0.327 4.974 4.640 0.011 0.000 0.259 112 D C 0.566 176.837 176.300 -0.049 0.000 1.144 112 D CA -0.752 53.221 54.000 -0.044 0.000 1.080 112 D CB 0.244 41.015 40.800 -0.049 0.000 1.225 112 D HN 0.155 nan 8.370 nan 0.000 0.619 113 L N 0.225 121.407 121.223 -0.068 0.000 2.291 113 L HA 0.025 4.372 4.340 0.011 0.000 0.214 113 L C 1.414 178.260 176.870 -0.040 0.000 1.120 113 L CA 1.312 56.113 54.840 -0.064 0.000 0.799 113 L CB -1.255 40.748 42.059 -0.093 0.000 0.925 113 L HN 0.352 nan 8.230 nan 0.000 0.446 114 N N 0.757 119.436 118.700 -0.036 0.000 2.058 114 N HA -0.166 4.580 4.740 0.011 0.000 0.191 114 N C 0.773 176.285 175.510 0.004 0.000 1.037 114 N CA 1.574 54.620 53.050 -0.006 0.000 0.848 114 N CB -0.594 37.893 38.487 -0.001 0.000 1.021 114 N HN 0.562 nan 8.380 nan 0.000 0.422 115 N N 0.121 118.819 118.700 -0.003 0.000 2.581 115 N HA 0.130 4.877 4.740 0.011 0.000 0.230 115 N C 0.427 175.936 175.510 -0.001 0.000 1.310 115 N CA 0.089 53.140 53.050 0.002 0.000 0.886 115 N CB 0.330 38.818 38.487 0.001 0.000 1.205 115 N HN 0.248 nan 8.380 nan 0.000 0.488 116 I N -1.385 119.184 120.570 -0.000 0.000 4.420 116 I HA 0.022 4.199 4.170 0.011 0.000 0.292 116 I C 0.379 176.506 176.117 0.017 0.000 1.153 116 I CA 0.088 61.389 61.300 -0.000 0.000 1.315 116 I CB 0.470 38.459 38.000 -0.019 0.000 1.616 116 I HN -0.092 nan 8.210 nan 0.000 0.450 123 T N -3.195 111.364 114.554 0.008 0.000 2.813 123 T HA 0.084 4.441 4.350 0.011 0.000 0.297 123 T C 0.707 175.394 174.700 -0.022 0.000 1.036 123 T CA 0.306 62.337 62.100 -0.115 0.000 1.044 123 T CB 1.144 69.802 68.868 -0.350 0.000 0.993 123 T HN 0.767 nan 8.240 nan 0.000 0.535 124 D N 0.114 120.518 120.400 0.006 0.000 2.182 124 D HA -0.127 4.520 4.640 0.011 0.000 0.201 124 D C 1.614 177.970 176.300 0.093 0.000 0.986 124 D CA 1.342 55.393 54.000 0.085 0.000 0.847 124 D CB -0.150 40.707 40.800 0.095 0.000 0.942 124 D HN 0.637 nan 8.370 nan 0.000 0.467 125 D N -1.348 119.070 120.400 0.031 0.000 2.183 125 D HA -0.095 4.552 4.640 0.011 0.000 0.203 125 D C 1.742 178.197 176.300 0.259 0.000 0.969 125 D CA 0.640 54.706 54.000 0.109 0.000 0.842 125 D CB -0.107 40.725 40.800 0.055 0.000 0.957 125 D HN 0.550 nan 8.370 nan 0.000 0.484 126 H N 0.102 119.262 119.070 0.150 0.000 2.321 126 H HA -0.088 4.475 4.556 0.011 0.000 0.300 126 H C 2.386 177.812 175.328 0.163 0.000 1.087 126 H CA 0.696 56.844 56.048 0.166 0.000 1.319 126 H CB 0.249 30.082 29.762 0.118 0.000 1.379 126 H HN -0.061 nan 8.280 nan 0.000 0.501 127 V N 1.162 121.244 119.914 0.279 0.000 2.287 127 V HA -0.297 3.830 4.120 0.011 0.000 0.248 127 V C 2.262 178.526 176.094 0.283 0.000 1.053 127 V CA 1.800 64.243 62.300 0.238 0.000 1.027 127 V CB -0.605 31.355 31.823 0.228 0.000 0.646 127 V HN 0.459 nan 8.190 nan 0.000 0.447 128 Q N -1.148 118.790 119.800 0.230 0.000 2.096 128 Q HA -0.276 4.071 4.340 0.011 0.000 0.208 128 Q C 2.168 178.355 176.000 0.311 0.000 0.993 128 Q CA 2.424 58.334 55.803 0.177 0.000 0.862 128 Q CB -0.309 28.466 28.738 0.062 0.000 0.915 128 Q HN 0.672 nan 8.270 nan 0.000 0.416 129 F N 0.464 120.373 119.950 -0.069 0.000 2.234 129 F HA -0.028 4.506 4.527 0.010 0.000 0.296 129 F C 1.641 177.364 175.800 -0.129 0.000 1.089 129 F CA 0.853 58.594 58.000 -0.433 0.000 1.343 129 F CB -0.146 38.567 39.000 -0.478 0.000 1.040 129 F HN -0.046 nan 8.300 nan 0.000 0.498 130 L N -0.295 120.859 121.223 -0.114 0.000 2.027 130 L HA -0.211 4.136 4.340 0.011 0.000 0.206 130 L C 2.399 179.199 176.870 -0.117 0.000 1.074 130 L CA 0.697 55.417 54.840 -0.200 0.000 0.745 130 L CB -0.629 41.387 42.059 -0.071 0.000 0.898 130 L HN 0.071 nan 8.230 nan 0.000 0.433 131 I N -1.024 119.585 120.570 0.065 0.000 2.353 131 I HA -0.289 3.888 4.170 0.011 0.000 0.248 131 I C 2.474 178.547 176.117 -0.074 0.000 1.119 131 I CA 1.394 62.754 61.300 0.100 0.000 1.417 131 I CB -1.223 36.989 38.000 0.353 0.000 1.078 131 I HN 0.257 nan 8.210 nan 0.000 0.421 132 Y N 2.368 122.535 120.300 -0.220 0.000 2.114 132 Y HA -0.305 4.251 4.550 0.010 0.000 0.282 132 Y C 2.677 178.351 175.900 -0.378 0.000 1.165 132 Y CA 2.019 59.773 58.100 -0.577 0.000 1.148 132 Y CB -0.358 37.907 38.460 -0.326 0.000 0.972 132 Y HN 0.256 nan 8.280 nan 0.000 0.504 133 Q N -0.136 119.430 119.800 -0.390 0.000 2.079 133 Q HA -0.131 4.215 4.340 0.011 0.000 0.200 133 Q C 2.356 178.148 176.000 -0.346 0.000 0.974 133 Q CA 1.898 57.449 55.803 -0.421 0.000 0.840 133 Q CB -0.168 28.319 28.738 -0.418 0.000 0.898 133 Q HN 0.565 nan 8.270 nan 0.000 0.430 134 I N 0.756 121.156 120.570 -0.283 0.000 2.127 134 I HA -0.324 3.853 4.170 0.011 0.000 0.241 134 I C 2.179 178.142 176.117 -0.256 0.000 1.075 134 I CA 1.285 62.449 61.300 -0.227 0.000 1.334 134 I CB -0.352 37.545 38.000 -0.171 0.000 1.040 134 I HN 0.200 nan 8.210 nan 0.000 0.405 135 L N 0.105 121.144 121.223 -0.305 0.000 2.083 135 L HA -0.207 4.140 4.340 0.011 0.000 0.209 135 L C 2.765 179.430 176.870 -0.341 0.000 1.083 135 L CA 1.216 55.874 54.840 -0.303 0.000 0.752 135 L CB -0.586 41.271 42.059 -0.336 0.000 0.899 135 L HN 0.210 nan 8.230 nan 0.000 0.433 136 R N 0.265 120.485 120.500 -0.467 0.000 2.083 136 R HA -0.151 4.195 4.340 0.011 0.000 0.237 136 R C 2.303 178.443 176.300 -0.268 0.000 1.137 136 R CA 1.640 57.524 56.100 -0.359 0.000 0.951 136 R CB -0.540 29.502 30.300 -0.430 0.000 0.851 136 R HN 0.380 nan 8.270 nan 0.000 0.434 137 G N 0.658 109.284 108.800 -0.290 0.000 2.422 137 G HA2 -0.211 3.756 3.960 0.011 0.000 0.218 137 G HA3 -0.211 3.756 3.960 0.011 0.000 0.218 137 G C 1.454 176.181 174.900 -0.288 0.000 1.146 137 G CA 0.559 45.422 45.100 -0.394 0.000 0.769 137 G HN 0.216 nan 8.290 nan 0.000 0.547 138 L N 0.137 121.192 121.223 -0.280 0.000 2.017 138 L HA -0.085 4.262 4.340 0.011 0.000 0.208 138 L C 2.845 179.468 176.870 -0.412 0.000 1.073 138 L CA 1.577 56.164 54.840 -0.423 0.000 0.745 138 L CB -0.425 41.363 42.059 -0.452 0.000 0.894 138 L HN 0.235 nan 8.230 nan 0.000 0.432 139 K N -0.211 120.052 120.400 -0.228 0.000 2.074 139 K HA -0.288 4.039 4.320 0.011 0.000 0.209 139 K C 2.280 178.854 176.600 -0.044 0.000 1.048 139 K CA 2.025 58.260 56.287 -0.087 0.000 0.926 139 K CB -0.331 32.150 32.500 -0.032 0.000 0.713 139 K HN 0.187 nan 8.250 nan 0.000 0.444 140 Y N 1.915 122.074 120.300 -0.235 0.000 2.114 140 Y HA -0.229 4.326 4.550 0.009 0.000 0.284 140 Y C 2.030 177.857 175.900 -0.122 0.000 1.143 140 Y CA 2.196 60.170 58.100 -0.210 0.000 1.135 140 Y CB -0.289 37.856 38.460 -0.524 0.000 0.980 140 Y HN 0.181 nan 8.280 nan 0.000 0.499 141 I N -2.416 118.123 120.570 -0.051 0.000 2.394 141 I HA -0.211 3.965 4.170 0.011 0.000 0.251 141 I C 2.005 178.146 176.117 0.041 0.000 1.136 141 I CA 1.826 63.096 61.300 -0.051 0.000 1.425 141 I CB -0.929 37.126 38.000 0.092 0.000 1.079 141 I HN 0.221 nan 8.210 nan 0.000 0.425 142 H N 1.392 120.446 119.070 -0.026 0.000 2.423 142 H HA -0.085 4.477 4.556 0.011 0.000 0.297 142 H C 2.569 177.877 175.328 -0.034 0.000 1.075 142 H CA 1.102 57.147 56.048 -0.004 0.000 1.342 142 H CB 0.094 29.870 29.762 0.023 0.000 1.395 142 H HN 0.565 nan 8.280 nan 0.000 0.530 143 S N 0.611 116.339 115.700 0.046 0.000 2.469 143 S HA -0.042 4.435 4.470 0.011 0.000 0.238 143 S C 1.906 176.486 174.600 -0.033 0.000 0.998 143 S CA 0.660 58.856 58.200 -0.006 0.000 0.957 143 S CB 0.073 63.247 63.200 -0.042 0.000 0.764 143 S HN 0.392 nan 8.310 nan 0.000 0.514 144 A N 0.492 123.270 122.820 -0.070 0.000 2.460 144 A HA 0.434 4.761 4.320 0.011 0.000 0.258 144 A C 0.371 177.970 177.584 0.026 0.000 1.300 144 A CA 0.140 52.154 52.037 -0.038 0.000 0.913 144 A CB -0.523 18.401 19.000 -0.127 0.000 1.031 144 A HN 0.359 nan 8.150 nan 0.000 0.512 145 D N -1.161 119.258 120.400 0.033 0.000 2.911 145 D HA -0.158 4.489 4.640 0.011 0.000 0.227 145 D C -0.354 175.990 176.300 0.073 0.000 1.164 145 D CA 1.002 55.027 54.000 0.042 0.000 0.782 145 D CB -1.334 39.485 40.800 0.031 0.000 1.094 145 D HN 0.588 nan 8.370 nan 0.000 0.425 146 I N 0.857 121.472 120.570 0.075 0.000 2.321 146 I HA 0.314 4.491 4.170 0.011 0.000 0.291 146 I C 0.556 176.807 176.117 0.224 0.000 0.998 146 I CA -0.610 60.746 61.300 0.094 0.000 1.227 146 I CB 1.078 39.045 38.000 -0.055 0.000 1.368 146 I HN -0.076 nan 8.210 nan 0.000 0.466 147 I N 5.595 126.290 120.570 0.209 0.000 2.354 147 I HA 0.169 4.346 4.170 0.011 0.000 0.292 147 I C 1.272 177.544 176.117 0.259 0.000 0.989 147 I CA -0.527 60.927 61.300 0.256 0.000 1.188 147 I CB 1.437 39.563 38.000 0.210 0.000 1.342 147 I HN 0.671 nan 8.210 nan 0.000 0.457 148 H N 7.165 126.355 119.070 0.200 0.000 2.299 148 H HA -0.060 4.503 4.556 0.011 0.000 0.302 148 H C 1.081 176.388 175.328 -0.035 0.000 1.078 148 H CA 2.200 58.260 56.048 0.019 0.000 1.323 148 H CB 0.435 30.156 29.762 -0.068 0.000 1.381 148 H HN 0.648 nan 8.280 nan 0.000 0.498 149 R N -1.136 119.492 120.500 0.213 0.000 3.749 149 R HA -0.194 4.153 4.340 0.011 0.000 0.476 149 R C -0.067 176.297 176.300 0.107 0.000 0.814 149 R CA 1.421 57.563 56.100 0.070 0.000 1.494 149 R CB -1.582 28.684 30.300 -0.056 0.000 2.164 149 R HN 0.361 nan 8.270 nan 0.000 0.473 150 D N 0.339 120.931 120.400 0.319 0.000 2.760 150 D HA 0.267 4.914 4.640 0.011 0.000 0.314 150 D C -0.525 175.813 176.300 0.064 0.000 1.464 150 D CA -0.209 53.911 54.000 0.199 0.000 0.797 150 D CB 0.440 41.345 40.800 0.175 0.000 1.149 150 D HN 0.112 nan 8.370 nan 0.000 0.455 151 L N 1.931 123.061 121.223 -0.154 0.000 2.462 151 L HA 0.208 4.555 4.340 0.011 0.000 0.272 151 L C 0.581 177.298 176.870 -0.256 0.000 1.166 151 L CA 0.571 55.172 54.840 -0.399 0.000 0.880 151 L CB 0.297 42.140 42.059 -0.360 0.000 1.142 151 L HN 0.080 nan 8.230 nan 0.000 0.473 152 K N 2.479 122.666 120.400 -0.355 0.000 2.555 152 K HA 0.454 4.781 4.320 0.011 0.000 0.279 152 K C -2.720 173.590 176.600 -0.483 0.000 0.986 152 K CA -1.818 54.110 56.287 -0.600 0.000 0.880 152 K CB 1.386 33.570 32.500 -0.525 0.000 1.474 152 K HN -0.072 nan 8.250 nan 0.000 0.433 153 P HA -0.260 nan 4.420 nan 0.000 0.217 153 P C 1.290 178.473 177.300 -0.194 0.000 1.151 153 P CA 1.977 64.903 63.100 -0.291 0.000 0.849 153 P CB 0.043 31.614 31.700 -0.215 0.000 0.787 154 S N -0.818 114.771 115.700 -0.185 0.000 2.507 154 S HA -0.105 4.372 4.470 0.011 0.000 0.235 154 S C 1.093 175.630 174.600 -0.106 0.000 0.988 154 S CA 0.962 59.093 58.200 -0.115 0.000 0.944 154 S CB -1.305 61.842 63.200 -0.088 0.000 0.762 154 S HN 0.266 nan 8.310 nan 0.000 0.526 155 N N 0.707 119.326 118.700 -0.135 0.000 2.328 155 N HA 0.321 5.068 4.740 0.011 0.000 0.247 155 N C -0.723 174.713 175.510 -0.122 0.000 1.165 155 N CA -0.343 52.641 53.050 -0.111 0.000 0.873 155 N CB 0.005 38.438 38.487 -0.090 0.000 1.125 155 N HN 0.351 nan 8.380 nan 0.000 0.513 156 L N 0.794 121.939 121.223 -0.130 0.000 2.318 156 L HA 0.722 5.069 4.340 0.011 0.000 0.277 156 L C -0.375 176.439 176.870 -0.093 0.000 1.008 156 L CA -1.051 53.715 54.840 -0.124 0.000 0.846 156 L CB 1.493 43.459 42.059 -0.154 0.000 1.220 156 L HN 0.133 nan 8.230 nan 0.000 0.423 157 A N 4.065 126.842 122.820 -0.072 0.000 2.309 157 A HA 0.801 5.128 4.320 0.011 0.000 0.298 157 A C -0.450 177.093 177.584 -0.070 0.000 1.165 157 A CA -0.394 51.609 52.037 -0.056 0.000 0.821 157 A CB 1.166 20.146 19.000 -0.033 0.000 1.102 157 A HN 0.414 nan 8.150 nan 0.000 0.500 158 V N 3.203 123.081 119.914 -0.061 0.000 2.709 158 V HA 0.349 4.476 4.120 0.011 0.000 0.308 158 V C -0.368 175.700 176.094 -0.044 0.000 1.062 158 V CA -0.908 61.351 62.300 -0.068 0.000 0.901 158 V CB 1.882 33.661 31.823 -0.074 0.000 1.003 158 V HN 1.122 nan 8.190 nan 0.000 0.425 159 N N 2.342 121.019 118.700 -0.038 0.000 2.491 159 N HA 0.333 5.080 4.740 0.011 0.000 0.279 159 N C 0.589 176.093 175.510 -0.009 0.000 1.236 159 N CA -0.722 52.317 53.050 -0.017 0.000 0.982 159 N CB 0.666 39.145 38.487 -0.012 0.000 1.194 159 N HN 0.453 nan 8.380 nan 0.000 0.582 160 E N -0.875 119.325 120.200 0.000 0.000 2.171 160 E HA -0.145 4.212 4.350 0.011 0.000 0.197 160 E C 0.058 176.661 176.600 0.006 0.000 0.997 160 E CA 1.365 57.765 56.400 0.001 0.000 0.810 160 E CB -0.264 29.441 29.700 0.008 0.000 0.738 160 E HN 0.549 nan 8.360 nan 0.000 0.467 161 D N -1.116 119.298 120.400 0.024 0.000 2.319 161 D HA 0.053 4.700 4.640 0.011 0.000 0.230 161 D C -0.001 176.369 176.300 0.118 0.000 1.094 161 D CA 0.082 54.114 54.000 0.053 0.000 0.856 161 D CB -0.038 40.796 40.800 0.057 0.000 0.915 161 D HN 0.092 nan 8.370 nan 0.000 0.517 162 C N 1.063 120.401 119.300 0.064 0.000 4.358 162 C HA -0.187 4.280 4.460 0.011 0.000 0.287 162 C C 0.571 175.569 174.990 0.012 0.000 1.414 162 C CA -0.039 59.017 59.018 0.063 0.000 1.949 162 C CB -2.266 25.566 27.740 0.154 0.000 1.274 162 C HN 0.375 nan 8.230 nan 0.000 0.793 163 E N -0.228 119.981 120.200 0.015 0.000 2.316 163 E HA 0.496 4.853 4.350 0.011 0.000 0.275 163 E C -0.066 176.448 176.600 -0.143 0.000 1.029 163 E CA 0.005 56.361 56.400 -0.074 0.000 0.871 163 E CB 0.872 30.572 29.700 -0.001 0.000 1.022 163 E HN 0.556 nan 8.360 nan 0.000 0.418 164 L N 3.051 124.147 121.223 -0.212 0.000 2.346 164 L HA 0.485 4.831 4.340 0.011 0.000 0.274 164 L C -1.143 175.647 176.870 -0.133 0.000 1.007 164 L CA -0.561 54.170 54.840 -0.182 0.000 0.818 164 L CB 0.972 42.886 42.059 -0.240 0.000 1.284 164 L HN 0.390 nan 8.230 nan 0.000 0.424 165 K N 5.492 125.834 120.400 -0.095 0.000 2.378 165 K HA 0.517 4.844 4.320 0.011 0.000 0.252 165 K C -1.259 175.323 176.600 -0.031 0.000 0.931 165 K CA -0.672 55.584 56.287 -0.052 0.000 0.794 165 K CB 2.526 35.007 32.500 -0.032 0.000 1.181 165 K HN 0.512 nan 8.250 nan 0.000 0.425 166 I N 3.869 124.448 120.570 0.014 0.000 2.371 166 I HA 0.143 4.320 4.170 0.011 0.000 0.290 166 I C -0.359 175.861 176.117 0.171 0.000 1.028 166 I CA -0.505 60.821 61.300 0.043 0.000 1.345 166 I CB 0.354 38.406 38.000 0.087 0.000 1.407 166 I HN 0.242 nan 8.210 nan 0.000 0.501 167 L N 5.132 126.405 121.223 0.082 0.000 2.298 167 L HA 0.559 4.906 4.340 0.011 0.000 0.268 167 L C -0.830 176.026 176.870 -0.024 0.000 1.010 167 L CA -0.329 54.572 54.840 0.103 0.000 0.812 167 L CB 0.925 43.004 42.059 0.033 0.000 1.331 167 L HN 0.503 nan 8.230 nan 0.000 0.450 168 D N 0.694 121.051 120.400 -0.071 0.000 4.147 168 D HA -0.142 4.505 4.640 0.011 0.000 0.239 168 D C -1.541 174.371 176.300 -0.648 0.000 1.075 168 D CA 0.843 54.694 54.000 -0.247 0.000 1.089 168 D CB -1.000 39.687 40.800 -0.188 0.000 0.799 168 D HN 0.181 nan 8.370 nan 0.000 0.371 169 F N 0.332 120.178 119.950 -0.174 0.000 2.547 169 F HA 0.558 5.093 4.527 0.013 0.000 0.316 169 F C 1.419 177.125 175.800 -0.157 0.000 1.121 169 F CA 0.013 57.892 58.000 -0.202 0.000 0.911 169 F CB 2.359 41.278 39.000 -0.135 0.000 1.179 169 F HN 0.342 nan 8.300 nan 0.000 0.443 170 G N 2.610 111.420 108.800 0.015 0.000 2.168 170 G HA2 -0.283 3.683 3.960 0.011 0.000 0.257 170 G HA3 -0.283 3.683 3.960 0.011 0.000 0.257 170 G C -0.010 174.842 174.900 -0.080 0.000 0.997 170 G CA -0.116 44.978 45.100 -0.010 0.000 0.708 170 G HN 0.544 nan 8.290 nan 0.000 0.520 171 L N 0.067 121.205 121.223 -0.142 0.000 2.472 171 L HA 0.534 4.881 4.340 0.011 0.000 0.260 171 L C 1.486 178.243 176.870 -0.188 0.000 1.209 171 L CA -0.238 54.495 54.840 -0.178 0.000 0.817 171 L CB 0.537 42.455 42.059 -0.234 0.000 1.106 171 L HN 0.357 nan 8.230 nan 0.000 0.479 172 A N 2.456 125.165 122.820 -0.185 0.000 2.511 172 A HA 0.135 4.462 4.320 0.011 0.000 0.242 172 A C 0.297 177.737 177.584 -0.241 0.000 1.069 172 A CA -0.154 51.772 52.037 -0.185 0.000 0.763 172 A CB -0.053 18.859 19.000 -0.147 0.000 1.001 172 A HN 0.700 nan 8.150 nan 0.000 0.498 173 R N 1.720 122.106 120.500 -0.190 0.000 2.640 173 R HA 0.044 4.391 4.340 0.011 0.000 0.270 173 R C -0.184 176.004 176.300 -0.185 0.000 1.024 173 R CA -0.104 55.889 56.100 -0.179 0.000 1.085 173 R CB 0.196 30.440 30.300 -0.092 0.000 0.963 173 R HN 0.777 nan 8.270 nan 0.000 0.426 174 H N 1.099 120.132 119.070 -0.062 0.000 2.871 174 H HA -0.029 4.534 4.556 0.011 0.000 0.355 174 H C 0.669 175.972 175.328 -0.042 0.000 1.092 174 H CA 0.535 56.551 56.048 -0.053 0.000 1.420 174 H CB 0.625 30.351 29.762 -0.061 0.000 1.400 174 H HN 0.582 nan 8.280 nan 0.000 0.604 175 T N -0.505 114.109 114.554 0.100 0.000 2.849 175 T HA 0.021 4.377 4.350 0.011 0.000 0.284 175 T C 1.104 175.830 174.700 0.043 0.000 1.004 175 T CA -0.928 61.200 62.100 0.047 0.000 1.021 175 T CB 0.954 69.839 68.868 0.028 0.000 1.013 175 T HN 0.369 nan 8.240 nan 0.000 0.527 176 D N 0.509 120.923 120.400 0.023 0.000 2.116 176 D HA -0.137 4.510 4.640 0.011 0.000 0.193 176 D C 1.637 177.947 176.300 0.017 0.000 0.998 176 D CA 1.730 55.741 54.000 0.017 0.000 0.836 176 D CB -0.445 40.352 40.800 -0.005 0.000 0.951 176 D HN 0.857 nan 8.370 nan 0.000 0.449 177 D N 0.440 120.846 120.400 0.009 0.000 2.123 177 D HA -0.143 4.504 4.640 0.011 0.000 0.196 177 D C 1.762 178.060 176.300 -0.003 0.000 0.992 177 D CA 1.034 55.037 54.000 0.005 0.000 0.833 177 D CB 0.107 40.909 40.800 0.004 0.000 0.954 177 D HN 0.196 nan 8.370 nan 0.000 0.455 178 E N -0.970 119.229 120.200 -0.003 0.000 2.204 178 E HA -0.114 4.243 4.350 0.011 0.000 0.195 178 E C 1.480 178.015 176.600 -0.109 0.000 0.990 178 E CA 0.616 56.993 56.400 -0.039 0.000 0.821 178 E CB 0.061 29.768 29.700 0.013 0.000 0.750 178 E HN 0.408 nan 8.360 nan 0.000 0.477 179 M N 0.466 120.026 119.600 -0.067 0.000 2.561 179 M HA 0.067 4.554 4.480 0.011 0.000 0.238 179 M C 0.320 176.620 176.300 -0.001 0.000 1.131 179 M CA 0.597 55.845 55.300 -0.087 0.000 1.046 179 M CB -0.070 32.517 32.600 -0.021 0.000 1.532 179 M HN -0.181 nan 8.290 nan 0.000 0.497 180 T N 1.179 115.746 114.554 0.021 0.000 2.806 180 T HA 0.568 4.925 4.350 0.011 0.000 0.290 180 T C 0.786 175.510 174.700 0.040 0.000 0.966 180 T CA 0.555 62.700 62.100 0.074 0.000 1.060 180 T CB 1.511 70.406 68.868 0.045 0.000 0.927 180 T HN 0.656 nan 8.240 nan 0.000 0.485 181 G N 2.180 111.035 108.800 0.093 0.000 2.527 181 G HA2 -0.234 3.733 3.960 0.011 0.000 0.227 181 G HA3 -0.234 3.733 3.960 0.011 0.000 0.227 181 G C -0.702 174.301 174.900 0.172 0.000 1.291 181 G CA -0.553 44.622 45.100 0.125 0.000 0.904 181 G HN 0.734 nan 8.290 nan 0.000 0.577 182 Y N 1.807 122.161 120.300 0.091 0.000 2.570 182 Y HA 0.474 5.031 4.550 0.012 0.000 0.336 182 Y C 0.849 176.767 175.900 0.030 0.000 1.284 182 Y CA -0.079 58.161 58.100 0.233 0.000 1.761 182 Y CB -0.280 38.328 38.460 0.247 0.000 1.724 182 Y HN 1.078 nan 8.280 nan 0.000 0.455 183 V N 0.982 120.544 119.914 -0.586 0.000 2.638 183 V HA 0.733 4.860 4.120 0.011 0.000 0.306 183 V C 0.589 175.547 176.094 -1.893 0.000 1.052 183 V CA -0.391 61.307 62.300 -1.003 0.000 0.885 183 V CB 1.095 32.622 31.823 -0.493 0.000 0.999 183 V HN 0.461 nan 8.190 nan 0.000 0.424 184 A N 2.699 124.454 122.820 -1.775 0.000 2.125 184 A HA -0.041 4.286 4.320 0.011 0.000 0.219 184 A C 2.065 179.342 177.584 -0.511 0.000 1.156 184 A CA 2.068 53.402 52.037 -1.172 0.000 0.671 184 A CB -0.847 17.926 19.000 -0.378 0.000 0.794 184 A HN 1.549 nan 8.150 nan 0.000 0.459 185 T N -3.010 111.219 114.554 -0.542 0.000 2.977 185 T HA -0.118 4.239 4.350 0.011 0.000 0.271 185 T C 1.705 176.193 174.700 -0.353 0.000 1.105 185 T CA 1.486 63.329 62.100 -0.429 0.000 1.116 185 T CB -0.165 68.389 68.868 -0.523 0.000 0.878 185 T HN 0.534 nan 8.240 nan 0.000 0.509 186 R N -1.613 118.647 120.500 -0.400 0.000 2.394 186 R HA 0.174 4.521 4.340 0.011 0.000 0.220 186 R C 1.345 177.595 176.300 -0.083 0.000 0.887 186 R CA -0.228 55.713 56.100 -0.265 0.000 1.034 186 R CB 0.183 30.276 30.300 -0.346 0.000 1.179 186 R HN 0.352 nan 8.270 nan 0.000 0.561 187 W N 0.188 121.375 121.300 -0.187 0.000 2.421 187 W HA -0.110 4.556 4.660 0.011 0.000 0.270 187 W C 0.687 176.962 176.519 -0.406 0.000 1.233 187 W CA 0.717 57.850 57.345 -0.352 0.000 1.226 187 W CB -0.525 28.581 29.460 -0.589 0.000 1.121 187 W HN 0.157 nan 8.180 nan 0.000 0.579 188 Y N -0.486 119.970 120.300 0.260 0.000 2.458 188 Y HA 0.234 4.791 4.550 0.012 0.000 0.256 188 Y C 1.198 177.254 175.900 0.260 0.000 1.159 188 Y CA -0.265 57.983 58.100 0.247 0.000 1.261 188 Y CB -0.221 38.316 38.460 0.129 0.000 1.119 188 Y HN -0.439 nan 8.280 nan 0.000 0.524 189 R N 1.459 122.097 120.500 0.230 0.000 2.357 189 R HA 0.492 4.839 4.340 0.011 0.000 0.296 189 R C 0.232 176.481 176.300 -0.086 0.000 1.052 189 R CA -0.318 55.820 56.100 0.063 0.000 0.988 189 R CB 0.924 31.173 30.300 -0.085 0.000 1.025 189 R HN 0.165 nan 8.270 nan 0.000 0.469 190 A N 5.329 128.004 122.820 -0.242 0.000 2.498 190 A HA 0.160 4.487 4.320 0.011 0.000 0.239 190 A C -1.212 175.900 177.584 -0.786 0.000 1.068 190 A CA -0.999 50.543 52.037 -0.825 0.000 0.766 190 A CB 0.038 18.761 19.000 -0.462 0.000 1.003 190 A HN 0.466 nan 8.150 nan 0.000 0.497 191 P HA -0.203 nan 4.420 nan 0.000 0.218 191 P C 1.147 177.747 177.300 -1.168 0.000 1.149 191 P CA 1.565 64.056 63.100 -1.015 0.000 0.817 191 P CB 0.053 31.098 31.700 -1.091 0.000 0.785 192 E N 0.266 119.956 120.200 -0.852 0.000 2.150 192 E HA -0.152 4.205 4.350 0.011 0.000 0.193 192 E C 2.086 178.474 176.600 -0.354 0.000 0.985 192 E CA 0.902 56.999 56.400 -0.505 0.000 0.814 192 E CB -1.132 28.574 29.700 0.010 0.000 0.752 192 E HN 0.314 nan 8.360 nan 0.000 0.466 193 I N 0.003 120.360 120.570 -0.355 0.000 2.703 193 I HA -0.037 4.140 4.170 0.011 0.000 0.259 193 I C 2.702 178.653 176.117 -0.276 0.000 1.151 193 I CA 0.334 61.462 61.300 -0.287 0.000 1.470 193 I CB 0.025 37.790 38.000 -0.391 0.000 1.112 193 I HN 0.040 nan 8.210 nan 0.000 0.437 194 M N 0.333 119.721 119.600 -0.353 0.000 2.159 194 M HA -0.163 4.324 4.480 0.011 0.000 0.263 194 M C 1.034 177.225 176.300 -0.181 0.000 1.063 194 M CA 1.957 57.089 55.300 -0.280 0.000 1.110 194 M CB 0.059 32.443 32.600 -0.361 0.000 1.374 194 M HN 0.230 nan 8.290 nan 0.000 0.411 195 L N -0.076 120.929 121.223 -0.364 0.000 2.857 195 L HA 0.258 4.605 4.340 0.011 0.000 0.249 195 L C -0.233 176.546 176.870 -0.152 0.000 1.172 195 L CA -0.293 54.391 54.840 -0.261 0.000 0.980 195 L CB -0.323 41.480 42.059 -0.427 0.000 1.299 195 L HN 0.373 nan 8.230 nan 0.000 0.535 196 N N -0.839 117.776 118.700 -0.143 0.000 2.725 196 N HA -0.242 4.505 4.740 0.011 0.000 0.251 196 N C 0.457 176.049 175.510 0.135 0.000 1.031 196 N CA 0.353 53.403 53.050 -0.001 0.000 0.720 196 N CB -0.729 37.769 38.487 0.018 0.000 0.930 196 N HN 0.406 nan 8.380 nan 0.000 0.543 197 W N -0.099 121.190 121.300 -0.017 0.000 2.402 197 W HA 0.119 4.786 4.660 0.011 0.000 0.286 197 W C 1.346 177.842 176.519 -0.039 0.000 1.221 197 W CA 1.008 58.338 57.345 -0.024 0.000 1.257 197 W CB -0.363 29.080 29.460 -0.029 0.000 1.120 197 W HN 0.409 nan 8.180 nan 0.000 0.551 198 M N -3.548 116.167 119.600 0.192 0.000 3.015 198 M HA 0.265 4.752 4.480 0.011 0.000 0.272 198 M C -1.270 175.056 176.300 0.044 0.000 1.085 198 M CA -0.877 54.458 55.300 0.058 0.000 0.795 198 M CB 1.443 34.112 32.600 0.116 0.000 1.632 198 M HN -0.207 nan 8.290 nan 0.000 0.535 199 H N 1.283 120.388 119.070 0.059 0.000 3.034 199 H HA 0.301 4.864 4.556 0.012 0.000 0.324 199 H C -1.270 174.045 175.328 -0.022 0.000 1.015 199 H CA 0.764 56.785 56.048 -0.045 0.000 1.429 199 H CB 0.167 29.866 29.762 -0.104 0.000 1.429 199 H HN 0.513 nan 8.280 nan 0.000 0.585 200 Y N 1.323 121.705 120.300 0.137 0.000 2.387 200 Y HA 0.327 4.884 4.550 0.011 0.000 0.330 200 Y C -0.008 175.920 175.900 0.046 0.000 1.133 200 Y CA -1.595 56.547 58.100 0.069 0.000 1.152 200 Y CB 0.624 39.104 38.460 0.033 0.000 1.215 200 Y HN 0.645 nan 8.280 nan 0.000 0.466 201 N N 0.869 119.673 118.700 0.174 0.000 2.643 201 N HA 0.175 4.922 4.740 0.011 0.000 0.305 201 N C 0.306 175.868 175.510 0.086 0.000 1.283 201 N CA -0.594 52.498 53.050 0.071 0.000 0.946 201 N CB 0.389 38.896 38.487 0.033 0.000 1.149 201 N HN 0.837 nan 8.380 nan 0.000 0.600 202 Q N -1.364 118.400 119.800 -0.061 0.000 2.291 202 Q HA -0.096 4.251 4.340 0.011 0.000 0.206 202 Q C 0.824 176.742 176.000 -0.137 0.000 0.976 202 Q CA 1.869 57.500 55.803 -0.288 0.000 0.875 202 Q CB -0.450 27.917 28.738 -0.618 0.000 0.927 202 Q HN 0.887 nan 8.270 nan 0.000 0.450 203 T N -2.284 112.287 114.554 0.027 0.000 3.148 203 T HA 0.032 4.389 4.350 0.011 0.000 0.253 203 T C 1.786 176.601 174.700 0.191 0.000 1.134 203 T CA 0.536 62.718 62.100 0.137 0.000 1.051 203 T CB -0.337 68.620 68.868 0.148 0.000 0.959 203 T HN 0.226 nan 8.240 nan 0.000 0.525 204 V N 0.061 120.073 119.914 0.164 0.000 2.392 204 V HA -0.176 3.950 4.120 0.011 0.000 0.249 204 V C 2.081 178.301 176.094 0.211 0.000 1.059 204 V CA 1.917 64.309 62.300 0.152 0.000 1.051 204 V CB -0.772 31.080 31.823 0.050 0.000 0.658 204 V HN 0.271 nan 8.190 nan 0.000 0.455 205 D N 0.530 121.063 120.400 0.222 0.000 2.178 205 D HA -0.049 4.598 4.640 0.011 0.000 0.202 205 D C 2.215 178.644 176.300 0.214 0.000 0.974 205 D CA 1.371 55.508 54.000 0.228 0.000 0.841 205 D CB -0.112 40.880 40.800 0.321 0.000 0.953 205 D HN 0.428 nan 8.370 nan 0.000 0.478 206 I N 0.410 121.128 120.570 0.246 0.000 2.315 206 I HA -0.211 3.966 4.170 0.011 0.000 0.248 206 I C 2.365 178.605 176.117 0.206 0.000 1.117 206 I CA 0.651 62.069 61.300 0.196 0.000 1.404 206 I CB -0.976 37.140 38.000 0.195 0.000 1.071 206 I HN 0.275 nan 8.210 nan 0.000 0.419 207 W N 2.277 123.642 121.300 0.107 0.000 2.338 207 W HA -0.230 4.437 4.660 0.011 0.000 0.304 207 W C 2.486 179.088 176.519 0.138 0.000 1.212 207 W CA 1.886 59.303 57.345 0.121 0.000 1.264 207 W CB -0.279 29.238 29.460 0.095 0.000 1.142 207 W HN 0.111 nan 8.180 nan 0.000 0.512 208 S N 0.788 116.693 115.700 0.342 0.000 2.382 208 S HA -0.178 4.299 4.470 0.011 0.000 0.228 208 S C 1.872 176.542 174.600 0.118 0.000 1.027 208 S CA 1.618 59.977 58.200 0.264 0.000 0.991 208 S CB -0.782 62.537 63.200 0.199 0.000 0.823 208 S HN 0.126 nan 8.310 nan 0.000 0.469 209 V N 2.003 121.952 119.914 0.059 0.000 2.287 209 V HA -0.170 3.957 4.120 0.011 0.000 0.248 209 V C 2.694 178.773 176.094 -0.025 0.000 1.053 209 V CA 1.958 64.262 62.300 0.007 0.000 1.027 209 V CB -1.657 30.171 31.823 0.008 0.000 0.646 209 V HN 0.584 nan 8.190 nan 0.000 0.447 210 G N -0.980 107.776 108.800 -0.073 0.000 2.476 210 G HA2 -0.302 3.665 3.960 0.011 0.000 0.218 210 G HA3 -0.302 3.665 3.960 0.011 0.000 0.218 210 G C 1.732 176.524 174.900 -0.179 0.000 1.164 210 G CA 1.443 46.443 45.100 -0.166 0.000 0.768 210 G HN 0.545 nan 8.290 nan 0.000 0.560 211 C N 0.100 119.322 119.300 -0.130 0.000 2.425 211 C HA 0.070 4.537 4.460 0.011 0.000 0.277 211 C C 2.824 177.861 174.990 0.077 0.000 1.280 211 C CA 0.491 59.489 59.018 -0.034 0.000 1.744 211 C CB -0.918 26.926 27.740 0.173 0.000 1.989 211 C HN 0.471 nan 8.230 nan 0.000 0.491 212 I N 0.024 120.659 120.570 0.108 0.000 2.333 212 I HA -0.180 3.997 4.170 0.011 0.000 0.246 212 I C 2.597 178.716 176.117 0.003 0.000 1.106 212 I CA 1.229 62.578 61.300 0.081 0.000 1.411 212 I CB -0.400 37.588 38.000 -0.020 0.000 1.082 212 I HN 0.338 nan 8.210 nan 0.000 0.420 213 M N 0.855 120.430 119.600 -0.041 0.000 2.117 213 M HA -0.218 4.269 4.480 0.011 0.000 0.262 213 M C 2.417 178.625 176.300 -0.153 0.000 1.065 213 M CA 2.214 57.470 55.300 -0.073 0.000 1.114 213 M CB -0.119 32.428 32.600 -0.089 0.000 1.361 213 M HN 0.246 nan 8.290 nan 0.000 0.408 214 A N 0.106 122.787 122.820 -0.231 0.000 1.883 214 A HA -0.268 4.059 4.320 0.011 0.000 0.217 214 A C 1.947 179.471 177.584 -0.101 0.000 1.186 214 A CA 2.189 54.048 52.037 -0.296 0.000 0.624 214 A CB -1.035 17.803 19.000 -0.271 0.000 0.822 214 A HN 0.732 nan 8.150 nan 0.000 0.444 215 E N -0.175 119.995 120.200 -0.050 0.000 2.110 215 E HA -0.166 4.191 4.350 0.011 0.000 0.193 215 E C 1.922 178.530 176.600 0.012 0.000 0.988 215 E CA 1.096 57.498 56.400 0.002 0.000 0.804 215 E CB -0.227 29.517 29.700 0.074 0.000 0.745 215 E HN 0.646 nan 8.360 nan 0.000 0.458 216 L N 0.374 121.601 121.223 0.007 0.000 2.046 216 L HA -0.211 4.135 4.340 0.011 0.000 0.208 216 L C 2.562 179.448 176.870 0.027 0.000 1.077 216 L CA 0.967 55.822 54.840 0.024 0.000 0.747 216 L CB -0.461 41.619 42.059 0.035 0.000 0.896 216 L HN 0.274 nan 8.230 nan 0.000 0.432 217 L N -0.551 120.669 121.223 -0.004 0.000 2.093 217 L HA -0.160 4.187 4.340 0.011 0.000 0.208 217 L C 2.538 179.427 176.870 0.032 0.000 1.085 217 L CA 1.849 56.691 54.840 0.003 0.000 0.755 217 L CB -0.694 41.325 42.059 -0.066 0.000 0.904 217 L HN 0.469 nan 8.230 nan 0.000 0.435 218 T N -5.293 109.282 114.554 0.035 0.000 2.990 218 T HA 0.275 4.632 4.350 0.011 0.000 0.250 218 T C 1.468 176.179 174.700 0.018 0.000 1.041 218 T CA 0.468 62.592 62.100 0.041 0.000 1.010 218 T CB 0.867 69.767 68.868 0.053 0.000 1.003 218 T HN 0.377 nan 8.240 nan 0.000 0.499 219 G N 1.983 110.794 108.800 0.019 0.000 2.162 219 G HA2 -0.204 3.763 3.960 0.011 0.000 0.260 219 G HA3 -0.204 3.763 3.960 0.011 0.000 0.260 219 G C -0.005 174.898 174.900 0.005 0.000 0.976 219 G CA -0.044 45.067 45.100 0.018 0.000 0.655 219 G HN 0.684 nan 8.290 nan 0.000 0.533 220 R N 0.102 120.592 120.500 -0.016 0.000 2.673 220 R HA 0.510 4.857 4.340 0.011 0.000 0.281 220 R C -0.045 176.198 176.300 -0.095 0.000 0.991 220 R CA -0.397 55.671 56.100 -0.054 0.000 0.896 220 R CB 0.706 30.960 30.300 -0.077 0.000 1.201 220 R HN 0.161 nan 8.270 nan 0.000 0.457 221 T N 2.805 117.267 114.554 -0.154 0.000 2.905 221 T HA -0.045 4.312 4.350 0.011 0.000 0.299 221 T C 1.643 176.138 174.700 -0.342 0.000 1.024 221 T CA -0.084 61.854 62.100 -0.270 0.000 1.151 221 T CB 0.451 68.991 68.868 -0.546 0.000 0.987 221 T HN 0.400 nan 8.240 nan 0.000 0.535 222 L N 2.787 123.776 121.223 -0.391 0.000 2.027 222 L HA 0.222 4.569 4.340 0.011 0.000 0.206 222 L C 0.604 177.027 176.870 -0.745 0.000 1.074 222 L CA 1.659 56.131 54.840 -0.613 0.000 0.745 222 L CB -0.191 41.398 42.059 -0.783 0.000 0.898 222 L HN 0.713 nan 8.230 nan 0.000 0.433 223 F N 1.149 120.937 119.950 -0.270 0.000 2.471 223 F HA 0.372 4.905 4.527 0.011 0.000 0.318 223 F C -1.980 173.525 175.800 -0.491 0.000 1.308 223 F CA -1.702 56.154 58.000 -0.240 0.000 1.162 223 F CB 0.349 39.309 39.000 -0.067 0.000 1.383 223 F HN 0.033 nan 8.300 nan 0.000 0.552 224 P HA 0.092 nan 4.420 nan 0.000 0.230 224 P C 0.577 177.654 177.300 -0.371 0.000 1.791 224 P CA 0.290 62.657 63.100 -1.221 0.000 1.020 224 P CB 0.181 31.312 31.700 -0.949 0.000 1.977 225 G N 1.358 110.121 108.800 -0.062 0.000 2.441 225 G HA2 0.191 4.158 3.960 0.011 0.000 0.243 225 G HA3 0.191 4.158 3.960 0.011 0.000 0.243 225 G C 1.160 176.328 174.900 0.447 0.000 1.281 225 G CA -0.189 45.038 45.100 0.213 0.000 0.854 225 G HN 0.333 nan 8.290 nan 0.000 0.560 226 T N -1.765 112.998 114.554 0.349 0.000 3.113 226 T HA 0.213 4.569 4.350 0.011 0.000 0.256 226 T C 0.351 175.213 174.700 0.270 0.000 1.131 226 T CA 0.733 63.057 62.100 0.374 0.000 1.074 226 T CB -0.360 68.613 68.868 0.176 0.000 0.944 226 T HN 0.798 nan 8.240 nan 0.000 0.516 227 D N -2.000 118.533 120.400 0.222 0.000 2.808 227 D HA 0.195 4.842 4.640 0.011 0.000 0.294 227 D C -0.027 176.378 176.300 0.174 0.000 1.278 227 D CA -0.859 53.257 54.000 0.193 0.000 0.756 227 D CB 0.054 40.949 40.800 0.158 0.000 1.271 227 D HN -0.105 nan 8.370 nan 0.000 0.425 228 H N -0.360 118.723 119.070 0.021 0.000 2.357 228 H HA -0.077 4.486 4.556 0.011 0.000 0.296 228 H C 1.581 176.911 175.328 0.004 0.000 1.108 228 H CA 1.981 58.022 56.048 -0.012 0.000 1.273 228 H CB -0.080 29.651 29.762 -0.052 0.000 1.367 228 H HN 0.358 nan 8.280 nan 0.000 0.498 229 I N 0.047 120.708 120.570 0.152 0.000 2.333 229 I HA -0.160 4.017 4.170 0.011 0.000 0.246 229 I C 2.105 178.296 176.117 0.124 0.000 1.106 229 I CA 1.281 62.654 61.300 0.122 0.000 1.411 229 I CB -0.974 37.069 38.000 0.071 0.000 1.082 229 I HN 0.267 nan 8.210 nan 0.000 0.420 230 D N 0.596 121.063 120.400 0.112 0.000 2.123 230 D HA -0.270 4.377 4.640 0.011 0.000 0.196 230 D C 2.254 178.611 176.300 0.095 0.000 0.992 230 D CA 1.388 55.450 54.000 0.103 0.000 0.833 230 D CB 0.062 40.926 40.800 0.107 0.000 0.954 230 D HN 0.302 nan 8.370 nan 0.000 0.455 231 Q N -0.673 119.182 119.800 0.092 0.000 2.050 231 Q HA -0.169 4.178 4.340 0.011 0.000 0.202 231 Q C 2.221 178.217 176.000 -0.007 0.000 0.980 231 Q CA 1.171 57.010 55.803 0.059 0.000 0.840 231 Q CB -0.237 28.530 28.738 0.049 0.000 0.898 231 Q HN 0.389 nan 8.270 nan 0.000 0.424 232 L N 1.193 122.417 121.223 0.002 0.000 2.042 232 L HA -0.214 4.133 4.340 0.011 0.000 0.210 232 L C 1.906 178.799 176.870 0.037 0.000 1.076 232 L CA 1.909 56.748 54.840 -0.001 0.000 0.749 232 L CB -0.310 41.806 42.059 0.095 0.000 0.893 232 L HN 0.093 nan 8.230 nan 0.000 0.432 233 K N -0.600 119.845 120.400 0.076 0.000 2.057 233 K HA -0.159 4.168 4.320 0.011 0.000 0.207 233 K C 2.092 178.733 176.600 0.069 0.000 1.049 233 K CA 1.740 58.072 56.287 0.075 0.000 0.931 233 K CB -0.419 32.130 32.500 0.081 0.000 0.714 233 K HN 0.383 nan 8.250 nan 0.000 0.440 234 L N 0.768 122.038 121.223 0.078 0.000 2.046 234 L HA -0.184 4.163 4.340 0.011 0.000 0.208 234 L C 2.415 179.386 176.870 0.167 0.000 1.077 234 L CA 1.114 56.040 54.840 0.143 0.000 0.747 234 L CB -0.482 41.702 42.059 0.208 0.000 0.896 234 L HN 0.150 nan 8.230 nan 0.000 0.432 235 I N -0.184 120.328 120.570 -0.096 0.000 2.179 235 I HA -0.310 3.867 4.170 0.011 0.000 0.242 235 I C 2.403 178.548 176.117 0.047 0.000 1.088 235 I CA 1.392 62.509 61.300 -0.304 0.000 1.357 235 I CB -0.239 37.476 38.000 -0.476 0.000 1.051 235 I HN 0.191 nan 8.210 nan 0.000 0.409 236 L N 0.039 121.298 121.223 0.060 0.000 2.141 236 L HA -0.178 4.168 4.340 0.011 0.000 0.209 236 L C 2.710 179.644 176.870 0.107 0.000 1.094 236 L CA 1.038 55.938 54.840 0.100 0.000 0.763 236 L CB -0.645 41.462 42.059 0.080 0.000 0.908 236 L HN 0.239 nan 8.230 nan 0.000 0.437 237 R N 0.402 120.962 120.500 0.099 0.000 2.081 237 R HA -0.206 4.141 4.340 0.011 0.000 0.235 237 R C 2.317 178.682 176.300 0.108 0.000 1.131 237 R CA 1.483 57.635 56.100 0.087 0.000 0.960 237 R CB -0.151 30.189 30.300 0.066 0.000 0.856 237 R HN 0.201 nan 8.270 nan 0.000 0.436 238 L N 0.275 121.594 121.223 0.161 0.000 2.023 238 L HA -0.094 4.253 4.340 0.011 0.000 0.205 238 L C 2.033 179.070 176.870 0.278 0.000 1.073 238 L CA 1.673 56.613 54.840 0.167 0.000 0.745 238 L CB -0.133 42.047 42.059 0.202 0.000 0.900 238 L HN 0.169 nan 8.230 nan 0.000 0.435 239 V N -2.625 117.477 119.914 0.313 0.000 3.650 239 V HA 0.588 4.715 4.120 0.011 0.000 0.271 239 V C 0.842 177.075 176.094 0.231 0.000 1.281 239 V CA 0.151 62.663 62.300 0.353 0.000 1.120 239 V CB -1.002 31.071 31.823 0.416 0.000 0.856 239 V HN 0.657 nan 8.190 nan 0.000 0.443 240 G N 1.010 109.916 108.800 0.176 0.000 2.675 240 G HA2 -0.003 3.963 3.960 0.011 0.000 0.686 240 G HA3 -0.003 3.963 3.960 0.011 0.000 0.686 240 G C -0.294 174.665 174.900 0.097 0.000 1.215 240 G CA -0.357 44.814 45.100 0.118 0.000 0.777 240 G HN 1.258 nan 8.290 nan 0.000 0.638 241 T N 0.901 115.489 114.554 0.058 0.000 2.900 241 T HA 0.594 4.951 4.350 0.011 0.000 0.307 241 T C -1.537 173.173 174.700 0.016 0.000 1.065 241 T CA -0.445 61.672 62.100 0.029 0.000 1.105 241 T CB 1.271 70.137 68.868 -0.003 0.000 0.979 241 T HN 0.696 nan 8.240 nan 0.000 0.544 242 P HA 0.251 nan 4.420 nan 0.000 0.269 242 P C 0.512 177.783 177.300 -0.047 0.000 1.209 242 P CA -0.190 62.885 63.100 -0.042 0.000 0.776 242 P CB 0.269 31.888 31.700 -0.135 0.000 0.876 243 G N 0.765 109.546 108.800 -0.032 0.000 2.547 243 G HA2 0.367 4.334 3.960 0.011 0.000 0.291 243 G HA3 0.367 4.334 3.960 0.011 0.000 0.291 243 G C 1.175 176.043 174.900 -0.053 0.000 1.211 243 G CA -0.090 44.991 45.100 -0.033 0.000 0.950 243 G HN 0.484 nan 8.290 nan 0.000 0.504 244 A N -0.680 122.113 122.820 -0.046 0.000 1.948 244 A HA -0.134 4.193 4.320 0.011 0.000 0.220 244 A C 2.037 179.590 177.584 -0.051 0.000 1.177 244 A CA 2.258 54.265 52.037 -0.051 0.000 0.636 244 A CB -0.562 18.416 19.000 -0.036 0.000 0.815 244 A HN 0.793 nan 8.150 nan 0.000 0.449 245 E N -0.791 119.387 120.200 -0.036 0.000 2.031 245 E HA -0.205 4.152 4.350 0.011 0.000 0.193 245 E C 1.932 178.508 176.600 -0.038 0.000 0.994 245 E CA 1.490 57.873 56.400 -0.028 0.000 0.800 245 E CB -0.191 29.502 29.700 -0.012 0.000 0.752 245 E HN 0.515 nan 8.360 nan 0.000 0.447 246 L N 0.825 122.019 121.223 -0.048 0.000 2.109 246 L HA -0.074 4.272 4.340 0.011 0.000 0.207 246 L C 2.073 178.859 176.870 -0.140 0.000 1.086 246 L CA 1.225 56.023 54.840 -0.071 0.000 0.760 246 L CB -0.315 41.710 42.059 -0.056 0.000 0.910 246 L HN 0.192 nan 8.230 nan 0.000 0.437 247 L N -0.251 120.879 121.223 -0.155 0.000 2.013 247 L HA -0.291 4.056 4.340 0.011 0.000 0.212 247 L C 2.592 179.372 176.870 -0.151 0.000 1.073 247 L CA 1.705 56.430 54.840 -0.193 0.000 0.753 247 L CB -0.735 41.231 42.059 -0.155 0.000 0.890 247 L HN 0.272 nan 8.230 nan 0.000 0.432 248 K N 0.063 120.405 120.400 -0.098 0.000 2.281 248 K HA -0.188 4.139 4.320 0.011 0.000 0.203 248 K C 1.920 178.481 176.600 -0.065 0.000 1.046 248 K CA 1.162 57.407 56.287 -0.070 0.000 0.938 248 K CB -0.084 32.388 32.500 -0.046 0.000 0.737 248 K HN 0.407 nan 8.250 nan 0.000 0.458 249 K N 0.444 120.801 120.400 -0.072 0.000 2.361 249 K HA 0.106 4.433 4.320 0.011 0.000 0.196 249 K C 0.641 177.208 176.600 -0.054 0.000 1.039 249 K CA 0.159 56.420 56.287 -0.044 0.000 1.001 249 K CB 0.236 32.725 32.500 -0.018 0.000 0.795 249 K HN 0.073 nan 8.250 nan 0.000 0.495 250 I N 2.940 123.429 120.570 -0.134 0.000 2.460 250 I HA -0.093 4.084 4.170 0.011 0.000 0.297 250 I C 1.327 177.390 176.117 -0.090 0.000 1.139 250 I CA -0.091 61.113 61.300 -0.160 0.000 1.340 250 I CB 0.700 38.439 38.000 -0.435 0.000 1.444 250 I HN 0.136 nan 8.210 nan 0.000 0.557 251 S N 2.292 117.970 115.700 -0.037 0.000 2.474 251 S HA -0.058 4.419 4.470 0.011 0.000 0.235 251 S C 0.824 175.408 174.600 -0.026 0.000 0.997 251 S CA -0.153 58.026 58.200 -0.035 0.000 0.949 251 S CB -0.357 62.816 63.200 -0.045 0.000 0.766 251 S HN 0.602 nan 8.310 nan 0.000 0.517 252 S N 1.968 117.662 115.700 -0.009 0.000 2.448 252 S HA 0.277 4.754 4.470 0.011 0.000 0.279 252 S C 0.699 175.294 174.600 -0.008 0.000 1.195 252 S CA -0.653 57.551 58.200 0.007 0.000 1.051 252 S CB 1.492 64.724 63.200 0.054 0.000 0.948 252 S HN 0.535 nan 8.310 nan 0.000 0.493 253 E N 3.400 123.595 120.200 -0.008 0.000 2.110 253 E HA -0.168 4.189 4.350 0.011 0.000 0.193 253 E C 1.528 178.132 176.600 0.007 0.000 0.988 253 E CA 1.319 57.713 56.400 -0.011 0.000 0.804 253 E CB -0.094 29.601 29.700 -0.007 0.000 0.745 253 E HN 0.656 nan 8.360 nan 0.000 0.458 254 S N 0.447 116.162 115.700 0.024 0.000 2.351 254 S HA -0.207 4.270 4.470 0.011 0.000 0.220 254 S C 2.059 176.713 174.600 0.089 0.000 1.035 254 S CA 1.248 59.476 58.200 0.048 0.000 1.031 254 S CB -0.432 62.791 63.200 0.039 0.000 0.928 254 S HN 0.522 nan 8.310 nan 0.000 0.433 255 A N 1.753 124.635 122.820 0.103 0.000 1.883 255 A HA -0.187 4.140 4.320 0.011 0.000 0.217 255 A C 2.115 179.733 177.584 0.056 0.000 1.186 255 A CA 1.841 53.982 52.037 0.173 0.000 0.624 255 A CB -0.654 18.507 19.000 0.269 0.000 0.822 255 A HN 0.450 nan 8.150 nan 0.000 0.444 256 R N -0.300 120.159 120.500 -0.069 0.000 2.073 256 R HA -0.207 4.139 4.340 0.011 0.000 0.234 256 R C 2.149 178.397 176.300 -0.088 0.000 1.134 256 R CA 1.967 57.971 56.100 -0.159 0.000 0.952 256 R CB -0.485 29.726 30.300 -0.149 0.000 0.850 256 R HN 0.645 nan 8.270 nan 0.000 0.433 257 N N -0.360 118.326 118.700 -0.023 0.000 2.104 257 N HA -0.254 4.493 4.740 0.011 0.000 0.190 257 N C 1.763 177.290 175.510 0.028 0.000 1.024 257 N CA 1.574 54.623 53.050 -0.001 0.000 0.853 257 N CB -0.352 38.149 38.487 0.024 0.000 1.008 257 N HN 0.317 nan 8.380 nan 0.000 0.424 258 Y N 0.757 121.049 120.300 -0.013 0.000 2.145 258 Y HA -0.056 4.501 4.550 0.011 0.000 0.286 258 Y C 2.082 177.986 175.900 0.007 0.000 1.145 258 Y CA 1.318 59.424 58.100 0.010 0.000 1.148 258 Y CB -0.466 38.018 38.460 0.040 0.000 0.981 258 Y HN 0.121 nan 8.280 nan 0.000 0.507 259 I N 0.757 121.175 120.570 -0.252 0.000 2.194 259 I HA -0.370 3.807 4.170 0.011 0.000 0.246 259 I C 2.066 178.005 176.117 -0.297 0.000 1.093 259 I CA 1.946 63.056 61.300 -0.317 0.000 1.355 259 I CB -0.771 37.100 38.000 -0.215 0.000 1.046 259 I HN 0.488 nan 8.210 nan 0.000 0.413 260 Q N -0.126 119.547 119.800 -0.212 0.000 2.364 260 Q HA -0.160 4.187 4.340 0.011 0.000 0.209 260 Q C 2.052 177.962 176.000 -0.151 0.000 0.977 260 Q CA 1.644 57.355 55.803 -0.154 0.000 0.885 260 Q CB -0.194 28.480 28.738 -0.107 0.000 0.941 260 Q HN 0.578 nan 8.270 nan 0.000 0.464 261 S N -0.251 115.323 115.700 -0.210 0.000 2.522 261 S HA 0.039 4.516 4.470 0.011 0.000 0.227 261 S C 0.834 175.338 174.600 -0.160 0.000 0.986 261 S CA -0.085 58.022 58.200 -0.156 0.000 0.929 261 S CB -0.085 63.041 63.200 -0.125 0.000 0.769 261 S HN 0.160 nan 8.310 nan 0.000 0.529 262 L N 2.237 123.334 121.223 -0.211 0.000 2.334 262 L HA 0.351 4.698 4.340 0.011 0.000 0.277 262 L C 0.229 177.048 176.870 -0.085 0.000 1.075 262 L CA -0.710 54.039 54.840 -0.151 0.000 0.804 262 L CB 0.993 42.945 42.059 -0.179 0.000 1.174 262 L HN 0.025 nan 8.230 nan 0.000 0.438 263 T N 2.317 116.841 114.554 -0.050 0.000 2.902 263 T HA 0.014 4.371 4.350 0.011 0.000 0.301 263 T C 0.188 174.873 174.700 -0.025 0.000 1.012 263 T CA -0.179 61.903 62.100 -0.030 0.000 1.151 263 T CB 0.198 69.057 68.868 -0.015 0.000 0.946 263 T HN 0.462 nan 8.240 nan 0.000 0.542 264 Q N 2.678 122.465 119.800 -0.022 0.000 2.337 264 Q HA 0.335 4.681 4.340 0.011 0.000 0.270 264 Q C -0.311 175.690 176.000 0.001 0.000 1.002 264 Q CA 0.438 56.232 55.803 -0.014 0.000 0.888 264 Q CB 0.506 29.235 28.738 -0.015 0.000 1.222 264 Q HN 0.565 nan 8.270 nan 0.000 0.400 265 M N 3.761 123.369 119.600 0.012 0.000 2.386 265 M HA 0.436 4.923 4.480 0.011 0.000 0.293 265 M C -2.412 173.911 176.300 0.038 0.000 1.120 265 M CA -2.107 53.208 55.300 0.026 0.000 0.909 265 M CB 2.492 35.112 32.600 0.034 0.000 1.661 265 M HN 0.400 nan 8.290 nan 0.000 0.452 266 P HA 0.177 nan 4.420 nan 0.000 0.276 266 P C -1.336 176.011 177.300 0.079 0.000 1.244 266 P CA -0.524 62.607 63.100 0.051 0.000 0.801 266 P CB 0.812 32.536 31.700 0.041 0.000 1.006 267 K N 2.604 123.062 120.400 0.096 0.000 2.448 267 K HA 0.102 4.429 4.320 0.011 0.000 0.278 267 K C 0.275 176.969 176.600 0.156 0.000 1.009 267 K CA 0.009 56.387 56.287 0.150 0.000 0.995 267 K CB 0.051 32.632 32.500 0.136 0.000 0.917 267 K HN 0.415 nan 8.250 nan 0.000 0.481 268 M N 2.689 122.415 119.600 0.210 0.000 2.202 268 M HA 0.024 4.511 4.480 0.011 0.000 0.316 268 M C 0.687 177.141 176.300 0.256 0.000 1.138 268 M CA -0.344 55.057 55.300 0.168 0.000 1.151 268 M CB 0.443 33.094 32.600 0.086 0.000 1.422 268 M HN 0.607 nan 8.290 nan 0.000 0.471 269 N N 1.014 119.811 118.700 0.162 0.000 2.420 269 N HA 0.025 4.772 4.740 0.011 0.000 0.262 269 N C -0.038 175.627 175.510 0.257 0.000 1.144 269 N CA 0.194 53.353 53.050 0.181 0.000 0.952 269 N CB 0.442 38.982 38.487 0.088 0.000 1.081 269 N HN 0.443 nan 8.380 nan 0.000 0.480 270 F N 2.673 122.642 119.950 0.033 0.000 2.234 270 F HA -0.002 4.532 4.527 0.011 0.000 0.299 270 F C 2.294 178.149 175.800 0.092 0.000 1.087 270 F CA 0.775 58.825 58.000 0.083 0.000 1.340 270 F CB -0.793 38.328 39.000 0.201 0.000 1.031 270 F HN 0.680 nan 8.300 nan 0.000 0.500 271 A N -0.023 122.941 122.820 0.241 0.000 1.972 271 A HA -0.175 4.152 4.320 0.011 0.000 0.219 271 A C 1.983 179.599 177.584 0.054 0.000 1.169 271 A CA 1.692 53.812 52.037 0.138 0.000 0.635 271 A CB -0.617 18.440 19.000 0.096 0.000 0.810 271 A HN 0.309 nan 8.150 nan 0.000 0.446 272 N N -0.435 118.276 118.700 0.019 0.000 2.463 272 N HA 0.009 4.756 4.740 0.011 0.000 0.181 272 N C 1.347 176.771 175.510 -0.143 0.000 1.078 272 N CA 1.011 54.036 53.050 -0.043 0.000 0.902 272 N CB 0.250 38.721 38.487 -0.025 0.000 0.970 272 N HN 0.329 nan 8.380 nan 0.000 0.451 273 V N -0.487 119.266 119.914 -0.269 0.000 2.581 273 V HA 0.103 4.229 4.120 0.011 0.000 0.240 273 V C 0.408 176.102 176.094 -0.667 0.000 1.054 273 V CA 0.714 62.664 62.300 -0.582 0.000 1.076 273 V CB -0.229 31.012 31.823 -0.969 0.000 0.748 273 V HN 0.030 nan 8.190 nan 0.000 0.474 274 F N 1.249 121.136 119.950 -0.105 0.000 2.660 274 F HA 0.444 4.978 4.527 0.012 0.000 0.342 274 F C 0.369 176.140 175.800 -0.048 0.000 1.195 274 F CA -0.482 57.466 58.000 -0.087 0.000 1.300 274 F CB -0.821 38.126 39.000 -0.089 0.000 1.616 274 F HN 0.001 nan 8.300 nan 0.000 0.592 275 I N 1.343 121.926 120.570 0.022 0.000 2.775 275 I HA 0.105 4.282 4.170 0.011 0.000 0.290 275 I C 1.495 177.638 176.117 0.042 0.000 1.203 275 I CA 0.926 62.238 61.300 0.020 0.000 1.433 275 I CB -0.086 37.905 38.000 -0.015 0.000 1.354 275 I HN 0.716 nan 8.210 nan 0.000 0.579 276 G N 3.803 112.626 108.800 0.039 0.000 2.184 276 G HA2 -0.237 3.730 3.960 0.011 0.000 0.264 276 G HA3 -0.237 3.730 3.960 0.011 0.000 0.264 276 G C 0.432 175.359 174.900 0.045 0.000 0.975 276 G CA 0.035 45.156 45.100 0.035 0.000 0.642 276 G HN 1.078 nan 8.290 nan 0.000 0.536 277 A N 0.025 122.883 122.820 0.064 0.000 2.371 277 A HA 0.562 4.889 4.320 0.011 0.000 0.257 277 A C 0.763 178.369 177.584 0.037 0.000 1.089 277 A CA 0.364 52.432 52.037 0.052 0.000 0.794 277 A CB 0.263 19.299 19.000 0.061 0.000 1.029 277 A HN 0.878 nan 8.150 nan 0.000 0.488 278 N N 2.067 120.789 118.700 0.036 0.000 2.223 278 N HA -0.031 4.715 4.740 0.011 0.000 0.271 278 N C -1.759 173.756 175.510 0.009 0.000 1.315 278 N CA -1.031 52.047 53.050 0.047 0.000 0.835 278 N CB 0.620 39.180 38.487 0.122 0.000 1.066 278 N HN 0.219 nan 8.380 nan 0.000 0.486 279 P HA -0.116 nan 4.420 nan 0.000 0.218 279 P C 1.334 178.637 177.300 0.004 0.000 1.146 279 P CA 1.046 64.158 63.100 0.020 0.000 0.813 279 P CB 0.254 31.971 31.700 0.029 0.000 0.778 280 L N -1.602 119.634 121.223 0.022 0.000 2.156 280 L HA -0.061 4.286 4.340 0.011 0.000 0.208 280 L C 2.428 179.167 176.870 -0.219 0.000 1.095 280 L CA 1.152 56.027 54.840 0.058 0.000 0.770 280 L CB -1.032 41.150 42.059 0.206 0.000 0.914 280 L HN -0.042 nan 8.230 nan 0.000 0.439 281 A N 0.008 122.530 122.820 -0.497 0.000 1.902 281 A HA -0.136 4.191 4.320 0.011 0.000 0.217 281 A C 2.330 179.636 177.584 -0.463 0.000 1.181 281 A CA 1.640 53.150 52.037 -0.878 0.000 0.623 281 A CB -0.748 17.829 19.000 -0.704 0.000 0.818 281 A HN 0.171 nan 8.150 nan 0.000 0.443 282 V N 0.501 120.285 119.914 -0.216 0.000 2.295 282 V HA -0.291 3.836 4.120 0.011 0.000 0.246 282 V C 2.329 178.393 176.094 -0.050 0.000 1.049 282 V CA 2.562 64.836 62.300 -0.042 0.000 1.024 282 V CB -0.902 30.973 31.823 0.088 0.000 0.648 282 V HN 0.740 nan 8.190 nan 0.000 0.447 283 D N -0.311 120.050 120.400 -0.064 0.000 2.097 283 D HA -0.197 4.450 4.640 0.011 0.000 0.195 283 D C 1.983 178.211 176.300 -0.120 0.000 0.989 283 D CA 1.277 55.258 54.000 -0.033 0.000 0.827 283 D CB -0.137 40.721 40.800 0.097 0.000 0.966 283 D HN 0.258 nan 8.370 nan 0.000 0.456 284 L N 0.235 121.266 121.223 -0.321 0.000 2.042 284 L HA -0.087 4.260 4.340 0.011 0.000 0.210 284 L C 2.099 178.808 176.870 -0.268 0.000 1.076 284 L CA 1.513 56.049 54.840 -0.507 0.000 0.749 284 L CB -0.587 41.015 42.059 -0.763 0.000 0.893 284 L HN 0.217 nan 8.230 nan 0.000 0.432 285 L N -0.778 120.306 121.223 -0.232 0.000 2.042 285 L HA -0.240 4.107 4.340 0.011 0.000 0.210 285 L C 2.508 179.390 176.870 0.020 0.000 1.076 285 L CA 1.595 56.375 54.840 -0.100 0.000 0.749 285 L CB -0.648 41.327 42.059 -0.141 0.000 0.893 285 L HN 0.343 nan 8.230 nan 0.000 0.432 286 E N 0.017 120.130 120.200 -0.143 0.000 2.153 286 E HA -0.237 4.120 4.350 0.011 0.000 0.194 286 E C 2.100 178.584 176.600 -0.193 0.000 0.988 286 E CA 1.122 57.247 56.400 -0.459 0.000 0.811 286 E CB 0.063 29.412 29.700 -0.585 0.000 0.746 286 E HN 0.407 nan 8.360 nan 0.000 0.466 287 K N -0.316 120.021 120.400 -0.105 0.000 2.243 287 K HA 0.063 4.390 4.320 0.011 0.000 0.201 287 K C 1.919 178.528 176.600 0.015 0.000 1.051 287 K CA 0.612 56.882 56.287 -0.029 0.000 0.970 287 K CB 0.210 32.705 32.500 -0.009 0.000 0.755 287 K HN 0.067 nan 8.250 nan 0.000 0.465 288 M N 0.075 119.671 119.600 -0.006 0.000 2.287 288 M HA 0.004 4.491 4.480 0.011 0.000 0.266 288 M C 0.552 176.878 176.300 0.045 0.000 1.079 288 M CA 1.027 56.343 55.300 0.026 0.000 1.146 288 M CB 0.233 32.819 32.600 -0.024 0.000 1.374 288 M HN -0.022 nan 8.290 nan 0.000 0.435 289 L N 1.623 122.849 121.223 0.004 0.000 2.796 289 L HA 0.223 4.570 4.340 0.011 0.000 0.235 289 L C -0.805 176.210 176.870 0.241 0.000 1.344 289 L CA -0.639 54.158 54.840 -0.072 0.000 1.245 289 L CB -0.314 41.710 42.059 -0.059 0.000 1.556 289 L HN -0.062 nan 8.230 nan 0.000 0.423 290 V N 0.738 120.854 119.914 0.337 0.000 2.427 290 V HA 0.103 4.230 4.120 0.011 0.000 0.286 290 V C 1.001 177.366 176.094 0.451 0.000 1.034 290 V CA -0.548 61.944 62.300 0.321 0.000 0.893 290 V CB 2.395 34.331 31.823 0.187 0.000 0.982 290 V HN 0.355 nan 8.190 nan 0.000 0.452 291 L N 2.536 123.979 121.223 0.366 0.000 2.017 291 L HA 0.025 4.372 4.340 0.011 0.000 0.208 291 L C 1.257 178.250 176.870 0.205 0.000 1.073 291 L CA 1.710 56.720 54.840 0.282 0.000 0.745 291 L CB -0.317 41.878 42.059 0.228 0.000 0.894 291 L HN 0.786 nan 8.230 nan 0.000 0.432 292 D N -1.172 119.331 120.400 0.171 0.000 2.338 292 D HA 0.004 4.651 4.640 0.011 0.000 0.255 292 D C 1.373 177.760 176.300 0.145 0.000 1.237 292 D CA 0.700 54.780 54.000 0.133 0.000 0.883 292 D CB 1.192 42.047 40.800 0.093 0.000 1.087 292 D HN 0.362 nan 8.370 nan 0.000 0.485 293 S N 2.676 118.461 115.700 0.142 0.000 2.442 293 S HA -0.173 4.304 4.470 0.011 0.000 0.236 293 S C 1.174 175.844 174.600 0.117 0.000 1.007 293 S CA 0.554 58.840 58.200 0.143 0.000 0.965 293 S CB 0.098 63.378 63.200 0.134 0.000 0.773 293 S HN 0.411 nan 8.310 nan 0.000 0.504 294 D N 1.854 122.312 120.400 0.096 0.000 2.310 294 D HA 0.028 4.675 4.640 0.011 0.000 0.212 294 D C 1.601 177.947 176.300 0.077 0.000 0.965 294 D CA 0.955 55.001 54.000 0.075 0.000 0.879 294 D CB -0.067 40.769 40.800 0.060 0.000 0.921 294 D HN 0.588 nan 8.370 nan 0.000 0.510 295 K N -0.295 120.158 120.400 0.090 0.000 2.360 295 K HA 0.160 4.487 4.320 0.011 0.000 0.196 295 K C 0.672 177.332 176.600 0.098 0.000 1.049 295 K CA -0.318 56.019 56.287 0.085 0.000 1.049 295 K CB 0.947 33.493 32.500 0.077 0.000 0.881 295 K HN -0.087 nan 8.250 nan 0.000 0.542 296 R N 1.630 122.205 120.500 0.125 0.000 2.640 296 R HA 0.079 4.426 4.340 0.011 0.000 0.270 296 R C 0.215 176.583 176.300 0.114 0.000 1.024 296 R CA -0.049 56.135 56.100 0.139 0.000 1.085 296 R CB 0.341 30.750 30.300 0.182 0.000 0.963 296 R HN 0.120 nan 8.270 nan 0.000 0.426 297 I N 2.152 122.784 120.570 0.104 0.000 2.752 297 I HA -0.069 4.108 4.170 0.011 0.000 0.287 297 I C 0.757 176.943 176.117 0.115 0.000 1.188 297 I CA 0.497 61.857 61.300 0.101 0.000 1.427 297 I CB 0.789 38.843 38.000 0.090 0.000 1.365 297 I HN 0.729 nan 8.210 nan 0.000 0.585 298 T N 3.644 118.266 114.554 0.114 0.000 2.862 298 T HA 0.498 4.854 4.350 0.011 0.000 0.276 298 T C 1.070 175.845 174.700 0.125 0.000 0.974 298 T CA -0.185 61.994 62.100 0.132 0.000 0.966 298 T CB 1.545 70.485 68.868 0.121 0.000 1.072 298 T HN 0.708 nan 8.240 nan 0.000 0.538 299 A N 0.906 123.811 122.820 0.141 0.000 1.883 299 A HA 0.138 4.465 4.320 0.011 0.000 0.217 299 A C 2.663 180.274 177.584 0.046 0.000 1.186 299 A CA 2.081 54.154 52.037 0.060 0.000 0.624 299 A CB -1.639 17.355 19.000 -0.009 0.000 0.822 299 A HN 1.283 nan 8.150 nan 0.000 0.444 300 A N -0.892 121.972 122.820 0.074 0.000 1.902 300 A HA -0.216 4.111 4.320 0.011 0.000 0.217 300 A C 2.120 179.755 177.584 0.085 0.000 1.181 300 A CA 1.821 53.904 52.037 0.077 0.000 0.623 300 A CB -0.557 18.496 19.000 0.088 0.000 0.818 300 A HN 0.658 nan 8.150 nan 0.000 0.443 301 Q N -0.676 119.180 119.800 0.095 0.000 2.079 301 Q HA 0.024 4.370 4.340 0.011 0.000 0.200 301 Q C 2.365 178.442 176.000 0.129 0.000 0.974 301 Q CA 1.345 57.211 55.803 0.105 0.000 0.840 301 Q CB -0.382 28.420 28.738 0.106 0.000 0.898 301 Q HN 0.667 nan 8.270 nan 0.000 0.430 302 A N 0.672 123.573 122.820 0.136 0.000 1.972 302 A HA -0.139 4.188 4.320 0.011 0.000 0.219 302 A C 2.007 179.753 177.584 0.269 0.000 1.169 302 A CA 0.985 53.147 52.037 0.209 0.000 0.635 302 A CB -0.601 18.503 19.000 0.173 0.000 0.810 302 A HN 0.307 nan 8.150 nan 0.000 0.446 303 L N -0.991 120.282 121.223 0.084 0.000 2.191 303 L HA -0.163 4.184 4.340 0.011 0.000 0.212 303 L C 2.742 179.478 176.870 -0.223 0.000 1.103 303 L CA 0.951 55.787 54.840 -0.008 0.000 0.769 303 L CB -0.297 41.761 42.059 -0.002 0.000 0.908 303 L HN 0.429 nan 8.230 nan 0.000 0.438 304 A N -2.262 120.434 122.820 -0.207 0.000 2.238 304 A HA -0.069 4.258 4.320 0.011 0.000 0.208 304 A C 0.960 178.541 177.584 -0.005 0.000 1.177 304 A CA -0.064 51.780 52.037 -0.321 0.000 0.804 304 A CB -0.629 18.354 19.000 -0.029 0.000 0.823 304 A HN 0.320 nan 8.150 nan 0.000 0.482 305 H N 0.137 119.259 119.070 0.087 0.000 2.764 305 H HA 0.317 4.880 4.556 0.011 0.000 0.341 305 H C 1.444 176.841 175.328 0.115 0.000 1.072 305 H CA 0.401 56.523 56.048 0.123 0.000 1.444 305 H CB 1.212 31.074 29.762 0.166 0.000 1.458 305 H HN 0.167 nan 8.280 nan 0.000 0.572 306 A N 5.325 128.025 122.820 -0.201 0.000 1.997 306 A HA -0.288 4.039 4.320 0.011 0.000 0.221 306 A C 1.993 179.630 177.584 0.090 0.000 1.172 306 A CA 1.567 53.571 52.037 -0.055 0.000 0.645 306 A CB -1.016 17.901 19.000 -0.139 0.000 0.813 306 A HN 0.874 nan 8.150 nan 0.000 0.454 307 Y N -0.363 119.992 120.300 0.092 0.000 2.228 307 Y HA -0.238 4.319 4.550 0.011 0.000 0.285 307 Y C 1.295 177.045 175.900 -0.250 0.000 1.178 307 Y CA 1.628 59.640 58.100 -0.146 0.000 1.202 307 Y CB -0.486 37.730 38.460 -0.407 0.000 0.974 307 Y HN 0.354 nan 8.280 nan 0.000 0.527 308 F N -1.162 118.892 119.950 0.174 0.000 2.660 308 F HA 0.316 4.850 4.527 0.012 0.000 0.302 308 F C 2.067 177.902 175.800 0.059 0.000 1.103 308 F CA 0.134 58.197 58.000 0.105 0.000 1.340 308 F CB -0.429 38.728 39.000 0.261 0.000 1.048 308 F HN 0.047 nan 8.300 nan 0.000 0.551 309 A N 0.162 123.062 122.820 0.134 0.000 1.986 309 A HA -0.281 4.046 4.320 0.011 0.000 0.220 309 A C 2.273 179.845 177.584 -0.020 0.000 1.171 309 A CA 1.775 53.866 52.037 0.090 0.000 0.640 309 A CB -0.538 18.483 19.000 0.034 0.000 0.811 309 A HN 0.472 nan 8.150 nan 0.000 0.451 310 Q N -2.160 117.541 119.800 -0.166 0.000 2.297 310 Q HA -0.124 4.223 4.340 0.011 0.000 0.204 310 Q C 1.000 176.637 176.000 -0.606 0.000 0.962 310 Q CA 1.324 56.873 55.803 -0.422 0.000 0.879 310 Q CB 0.027 28.394 28.738 -0.619 0.000 0.947 310 Q HN 0.886 nan 8.270 nan 0.000 0.462 311 Y N -2.313 117.889 120.300 -0.163 0.000 2.483 311 Y HA 0.106 4.663 4.550 0.010 0.000 0.258 311 Y C 0.481 176.137 175.900 -0.406 0.000 1.083 311 Y CA -0.493 57.357 58.100 -0.416 0.000 1.283 311 Y CB 0.210 38.189 38.460 -0.802 0.000 1.178 311 Y HN 0.100 nan 8.280 nan 0.000 0.515 312 H N 2.101 121.109 119.070 -0.104 0.000 3.046 312 H HA 0.161 4.725 4.556 0.012 0.000 0.303 312 H C -0.985 174.403 175.328 0.101 0.000 1.002 312 H CA -0.070 56.047 56.048 0.115 0.000 1.460 312 H CB 0.226 30.108 29.762 0.200 0.000 1.493 312 H HN 0.078 nan 8.280 nan 0.000 0.559 313 D N 6.870 127.236 120.400 -0.056 0.000 2.479 313 D HA 0.160 4.807 4.640 0.011 0.000 0.246 313 D C -2.190 174.031 176.300 -0.132 0.000 1.336 313 D CA -2.041 51.865 54.000 -0.156 0.000 0.967 313 D CB 1.774 42.575 40.800 0.001 0.000 1.275 313 D HN 0.340 nan 8.370 nan 0.000 0.577 314 P HA -0.015 nan 4.420 nan 0.000 0.226 314 P C 0.340 177.655 177.300 0.025 0.000 1.153 314 P CA 0.634 63.705 63.100 -0.049 0.000 0.777 314 P CB 0.640 32.312 31.700 -0.047 0.000 0.794 315 D N -0.722 119.680 120.400 0.003 0.000 2.350 315 D HA -0.022 4.625 4.640 0.011 0.000 0.213 315 D C 0.442 176.767 176.300 0.041 0.000 1.031 315 D CA 0.703 54.718 54.000 0.025 0.000 0.861 315 D CB -0.021 40.784 40.800 0.009 0.000 0.926 315 D HN 0.140 nan 8.370 nan 0.000 0.520 316 D N 0.624 121.060 120.400 0.059 0.000 2.788 316 D HA 0.085 4.731 4.640 0.011 0.000 0.289 316 D C -0.680 175.689 176.300 0.116 0.000 1.340 316 D CA -0.107 53.938 54.000 0.075 0.000 0.831 316 D CB 0.012 40.857 40.800 0.075 0.000 1.103 316 D HN -0.076 nan 8.370 nan 0.000 0.476 317 E N 1.426 121.701 120.200 0.126 0.000 3.374 317 E HA 0.227 4.583 4.350 0.011 0.000 0.223 317 E C -2.391 174.309 176.600 0.167 0.000 1.210 317 E CA -1.537 54.955 56.400 0.154 0.000 0.987 317 E CB 1.535 31.338 29.700 0.171 0.000 1.322 317 E HN 0.214 nan 8.360 nan 0.000 0.404 318 P HA 0.043 nan 4.420 nan 0.000 0.274 318 P C 0.124 177.604 177.300 0.301 0.000 1.237 318 P CA -0.340 62.888 63.100 0.213 0.000 0.793 318 P CB 1.081 32.893 31.700 0.187 0.000 0.977 319 V N -1.359 118.687 119.914 0.220 0.000 3.234 319 V HA 0.855 4.982 4.120 0.011 0.000 0.317 319 V C 0.113 176.272 176.094 0.109 0.000 1.081 319 V CA -1.132 61.251 62.300 0.137 0.000 1.037 319 V CB 0.556 32.415 31.823 0.060 0.000 1.148 319 V HN 0.729 nan 8.190 nan 0.000 0.453 320 A N 0.293 122.969 122.820 -0.239 0.000 2.282 320 A HA 0.623 4.950 4.320 0.011 0.000 0.319 320 A C -0.256 177.296 177.584 -0.053 0.000 1.121 320 A CA -0.623 51.181 52.037 -0.390 0.000 0.836 320 A CB 0.264 18.664 19.000 -1.000 0.000 1.146 320 A HN 0.938 nan 8.150 nan 0.000 0.494 321 D N 1.299 121.714 120.400 0.024 0.000 2.423 321 D HA 0.318 4.965 4.640 0.011 0.000 0.238 321 D C -2.277 174.168 176.300 0.243 0.000 1.142 321 D CA -0.583 53.474 54.000 0.095 0.000 0.884 321 D CB 0.037 40.855 40.800 0.031 0.000 1.199 321 D HN 0.175 nan 8.370 nan 0.000 0.438 322 P HA -0.073 nan 4.420 nan 0.000 0.263 322 P C -0.834 176.617 177.300 0.253 0.000 1.175 322 P CA 0.405 63.603 63.100 0.163 0.000 0.761 322 P CB 0.069 31.829 31.700 0.100 0.000 0.794 323 Y N 3.255 123.512 120.300 -0.072 0.000 2.388 323 Y HA 0.278 4.834 4.550 0.010 0.000 0.328 323 Y C -0.365 175.480 175.900 -0.091 0.000 0.963 323 Y CA -1.217 56.718 58.100 -0.275 0.000 1.240 323 Y CB 0.663 38.734 38.460 -0.649 0.000 1.118 323 Y HN 0.238 nan 8.280 nan 0.000 0.484 324 D N 5.840 126.000 120.400 -0.400 0.000 2.352 324 D HA 0.046 4.693 4.640 0.011 0.000 0.245 324 D C 0.006 176.037 176.300 -0.448 0.000 1.224 324 D CA 0.055 53.879 54.000 -0.293 0.000 0.879 324 D CB 0.815 41.565 40.800 -0.083 0.000 1.057 324 D HN 0.854 nan 8.370 nan 0.000 0.491 325 Q N 1.732 121.268 119.800 -0.440 0.000 2.186 325 Q HA 0.080 4.427 4.340 0.011 0.000 0.241 325 Q C 1.041 176.837 176.000 -0.339 0.000 0.849 325 Q CA -0.362 55.176 55.803 -0.442 0.000 1.053 325 Q CB 0.185 28.632 28.738 -0.484 0.000 1.146 325 Q HN 0.311 nan 8.270 nan 0.000 0.475 326 S N 1.270 116.900 115.700 -0.116 0.000 2.402 326 S HA -0.278 4.199 4.470 0.011 0.000 0.233 326 S C 1.706 176.323 174.600 0.028 0.000 1.030 326 S CA 1.322 59.497 58.200 -0.042 0.000 1.003 326 S CB -1.094 62.115 63.200 0.016 0.000 0.813 326 S HN 0.683 nan 8.310 nan 0.000 0.477 327 F N 2.270 122.292 119.950 0.119 0.000 2.287 327 F HA -0.005 4.528 4.527 0.010 0.000 0.301 327 F C 2.033 178.011 175.800 0.298 0.000 1.069 327 F CA 1.290 59.459 58.000 0.282 0.000 1.372 327 F CB -0.683 38.622 39.000 0.509 0.000 1.056 327 F HN 0.086 nan 8.300 nan 0.000 0.523 328 E N 1.025 120.885 120.200 -0.567 0.000 2.150 328 E HA -0.136 4.221 4.350 0.011 0.000 0.193 328 E C 2.095 178.648 176.600 -0.078 0.000 0.985 328 E CA 1.464 57.604 56.400 -0.434 0.000 0.814 328 E CB -0.426 28.969 29.700 -0.509 0.000 0.752 328 E HN 0.634 nan 8.360 nan 0.000 0.466 329 S N 0.018 115.695 115.700 -0.038 0.000 2.614 329 S HA 0.183 4.660 4.470 0.011 0.000 0.230 329 S C 0.749 175.399 174.600 0.084 0.000 0.952 329 S CA -0.388 57.822 58.200 0.017 0.000 0.949 329 S CB 0.316 63.504 63.200 -0.020 0.000 0.786 329 S HN -0.017 nan 8.310 nan 0.000 0.478 330 R N 1.673 122.281 120.500 0.181 0.000 2.368 330 R HA 0.303 4.649 4.340 0.011 0.000 0.302 330 R C -1.402 175.056 176.300 0.262 0.000 1.002 330 R CA -0.452 55.760 56.100 0.186 0.000 0.929 330 R CB 0.513 30.925 30.300 0.188 0.000 1.073 330 R HN 0.188 nan 8.270 nan 0.000 0.464 331 D N 5.203 125.686 120.400 0.137 0.000 2.232 331 D HA 0.321 4.968 4.640 0.011 0.000 0.242 331 D C -0.228 176.077 176.300 0.009 0.000 1.093 331 D CA -0.055 54.036 54.000 0.150 0.000 0.845 331 D CB 1.484 42.344 40.800 0.099 0.000 1.124 331 D HN 0.332 nan 8.370 nan 0.000 0.467 332 L N 1.102 122.329 121.223 0.006 0.000 2.341 332 L HA 0.481 4.828 4.340 0.011 0.000 0.254 332 L C -0.167 176.641 176.870 -0.102 0.000 1.040 332 L CA -1.063 53.586 54.840 -0.319 0.000 0.837 332 L CB 1.856 43.218 42.059 -1.161 0.000 1.425 332 L HN 0.058 nan 8.230 nan 0.000 0.414 333 L N 1.102 122.234 121.223 -0.151 0.000 2.421 333 L HA 0.301 4.648 4.340 0.011 0.000 0.263 333 L C 1.343 178.247 176.870 0.055 0.000 1.122 333 L CA -0.373 54.459 54.840 -0.013 0.000 0.804 333 L CB 1.091 43.126 42.059 -0.041 0.000 1.150 333 L HN 0.590 nan 8.230 nan 0.000 0.457 334 I N 0.690 121.347 120.570 0.144 0.000 2.091 334 I HA -0.374 3.803 4.170 0.011 0.000 0.240 334 I C 1.675 177.851 176.117 0.099 0.000 1.046 334 I CA 1.690 63.106 61.300 0.193 0.000 1.306 334 I CB -0.158 37.920 38.000 0.130 0.000 1.018 334 I HN 0.790 nan 8.210 nan 0.000 0.404 335 D N 0.353 120.752 120.400 -0.002 0.000 2.221 335 D HA -0.163 4.484 4.640 0.011 0.000 0.204 335 D C 2.136 178.381 176.300 -0.093 0.000 0.982 335 D CA 1.035 54.995 54.000 -0.067 0.000 0.857 335 D CB -0.103 40.657 40.800 -0.067 0.000 0.934 335 D HN 0.452 nan 8.370 nan 0.000 0.475 336 E N -0.843 119.279 120.200 -0.129 0.000 2.046 336 E HA -0.127 4.230 4.350 0.011 0.000 0.190 336 E C 2.058 178.513 176.600 -0.242 0.000 0.982 336 E CA 0.579 56.838 56.400 -0.234 0.000 0.800 336 E CB -0.204 29.284 29.700 -0.353 0.000 0.756 336 E HN 0.437 nan 8.360 nan 0.000 0.449 337 W N 1.722 122.957 121.300 -0.108 0.000 2.363 337 W HA -0.149 4.517 4.660 0.010 0.000 0.296 337 W C 2.499 178.977 176.519 -0.068 0.000 1.212 337 W CA 0.701 57.969 57.345 -0.129 0.000 1.260 337 W CB 0.087 29.549 29.460 0.004 0.000 1.131 337 W HN 0.015 nan 8.180 nan 0.000 0.530 338 K N 0.110 120.564 120.400 0.090 0.000 2.025 338 K HA -0.187 4.140 4.320 0.011 0.000 0.207 338 K C 2.367 178.993 176.600 0.042 0.000 1.049 338 K CA 1.646 57.789 56.287 -0.241 0.000 0.933 338 K CB -0.526 31.589 32.500 -0.642 0.000 0.714 338 K HN -0.052 nan 8.250 nan 0.000 0.438 339 S N 0.705 116.410 115.700 0.008 0.000 2.370 339 S HA -0.110 4.367 4.470 0.011 0.000 0.226 339 S C 1.940 176.606 174.600 0.110 0.000 1.033 339 S CA 1.145 59.380 58.200 0.059 0.000 1.011 339 S CB -0.274 62.913 63.200 -0.021 0.000 0.852 339 S HN 0.343 nan 8.310 nan 0.000 0.457 340 L N 0.662 121.906 121.223 0.035 0.000 2.046 340 L HA -0.104 4.243 4.340 0.011 0.000 0.208 340 L C 2.794 179.838 176.870 0.290 0.000 1.077 340 L CA 1.634 56.498 54.840 0.039 0.000 0.747 340 L CB -1.092 40.776 42.059 -0.319 0.000 0.896 340 L HN 0.346 nan 8.230 nan 0.000 0.432 341 T N -1.339 113.459 114.554 0.407 0.000 2.708 341 T HA -0.262 4.095 4.350 0.011 0.000 0.266 341 T C 1.692 176.600 174.700 0.347 0.000 1.037 341 T CA 1.485 63.912 62.100 0.546 0.000 1.146 341 T CB -0.431 68.880 68.868 0.739 0.000 0.865 341 T HN 0.238 nan 8.240 nan 0.000 0.435 342 Y N 2.538 122.888 120.300 0.083 0.000 2.040 342 Y HA -0.263 4.294 4.550 0.012 0.000 0.275 342 Y C 2.148 177.963 175.900 -0.142 0.000 1.171 342 Y CA 1.716 59.610 58.100 -0.343 0.000 1.123 342 Y CB -0.733 37.469 38.460 -0.430 0.000 0.963 342 Y HN 0.175 nan 8.280 nan 0.000 0.493 343 D N -0.119 120.261 120.400 -0.034 0.000 2.133 343 D HA -0.186 4.461 4.640 0.011 0.000 0.195 343 D C 2.076 178.351 176.300 -0.042 0.000 0.997 343 D CA 1.716 55.680 54.000 -0.061 0.000 0.840 343 D CB -0.228 40.601 40.800 0.049 0.000 0.947 343 D HN 0.479 nan 8.370 nan 0.000 0.452 344 E N 0.202 120.436 120.200 0.058 0.000 2.106 344 E HA -0.071 4.286 4.350 0.011 0.000 0.192 344 E C 2.451 179.080 176.600 0.048 0.000 0.984 344 E CA 0.207 56.655 56.400 0.081 0.000 0.806 344 E CB -0.151 29.621 29.700 0.120 0.000 0.750 344 E HN 0.185 nan 8.360 nan 0.000 0.458 345 V N 1.895 121.796 119.914 -0.022 0.000 2.295 345 V HA -0.234 3.892 4.120 0.011 0.000 0.246 345 V C 2.373 178.436 176.094 -0.052 0.000 1.049 345 V CA 1.216 63.491 62.300 -0.041 0.000 1.024 345 V CB -0.353 31.408 31.823 -0.103 0.000 0.648 345 V HN 0.215 nan 8.190 nan 0.000 0.447 346 I N 1.234 121.664 120.570 -0.233 0.000 2.394 346 I HA -0.135 4.042 4.170 0.011 0.000 0.251 346 I C 2.471 178.553 176.117 -0.057 0.000 1.136 346 I CA 2.136 63.306 61.300 -0.217 0.000 1.425 346 I CB -1.134 36.606 38.000 -0.433 0.000 1.079 346 I HN 0.546 nan 8.210 nan 0.000 0.425 347 S N -0.208 115.482 115.700 -0.017 0.000 2.593 347 S HA -0.022 4.455 4.470 0.011 0.000 0.217 347 S C 0.736 175.375 174.600 0.065 0.000 0.966 347 S CA -0.432 57.779 58.200 0.018 0.000 0.914 347 S CB -0.827 62.385 63.200 0.020 0.000 0.776 347 S HN 0.221 nan 8.310 nan 0.000 0.523 348 F N 2.665 122.605 119.950 -0.018 0.000 2.529 348 F HA 0.468 5.003 4.527 0.013 0.000 0.365 348 F C -0.112 175.694 175.800 0.009 0.000 1.102 348 F CA -0.532 57.471 58.000 0.005 0.000 1.271 348 F CB 1.008 40.021 39.000 0.022 0.000 1.120 348 F HN 0.010 nan 8.300 nan 0.000 0.579 349 V N 8.680 128.015 119.914 -0.965 0.000 2.531 349 V HA 0.541 4.668 4.120 0.011 0.000 0.301 349 V C -2.285 173.105 176.094 -1.173 0.000 1.034 349 V CA -2.215 59.629 62.300 -0.761 0.000 0.865 349 V CB 1.559 33.168 31.823 -0.357 0.000 0.995 349 V HN 0.784 nan 8.190 nan 0.000 0.424 350 P HA 0.311 nan 4.420 nan 0.000 0.269 350 P C -2.679 174.500 177.300 -0.201 0.000 1.215 350 P CA -0.879 62.024 63.100 -0.329 0.000 0.780 350 P CB -0.179 31.514 31.700 -0.012 0.000 0.898 351 P HA 0.293 nan 4.420 nan 0.000 0.274 351 P C -2.344 174.941 177.300 -0.024 0.000 1.246 351 P CA -1.161 61.918 63.100 -0.034 0.000 0.795 351 P CB -1.013 30.704 31.700 0.029 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 352 P CB 0.000 31.689 31.700 -0.019 0.000 0.726