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 3gcu_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.049 0.000 1.382 4 E CA 0.000 56.419 56.400 0.031 0.000 0.976 4 E CB 0.000 29.714 29.700 0.024 0.000 0.812 5 R N 2.298 122.839 120.500 0.070 0.000 2.347 5 R HA 0.463 7.254 4.340 4.085 0.000 0.304 5 R C -1.907 174.458 176.300 0.108 0.000 1.072 5 R CA -0.874 55.296 56.100 0.116 0.000 0.980 5 R CB 0.402 30.785 30.300 0.138 0.000 0.986 5 R HN 0.174 nan 8.270 nan 0.000 0.448 6 P HA 0.052 nan 4.420 nan 0.000 0.271 6 P C -0.840 176.516 177.300 0.093 0.000 1.233 6 P CA -0.189 62.905 63.100 -0.010 0.000 0.789 6 P CB 0.515 32.089 31.700 -0.210 0.000 0.951 7 T N 1.498 116.068 114.554 0.026 0.000 2.856 7 T HA 0.369 7.170 4.350 4.085 0.000 0.292 7 T C -0.068 174.677 174.700 0.076 0.000 0.980 7 T CA 0.160 62.333 62.100 0.121 0.000 1.091 7 T CB -0.097 68.812 68.868 0.069 0.000 0.936 7 T HN 0.112 nan 8.240 nan 0.000 0.503 8 F N 2.635 122.608 119.950 0.037 0.000 2.422 8 F HA 0.509 7.473 4.527 4.061 0.000 0.333 8 F C 0.137 176.027 175.800 0.150 0.000 1.095 8 F CA -1.264 56.763 58.000 0.045 0.000 1.038 8 F CB 0.983 39.978 39.000 -0.010 0.000 1.156 8 F HN 0.585 nan 8.300 nan 0.000 0.483 9 Y N 0.684 121.056 120.300 0.121 0.000 2.509 9 Y HA 0.752 7.802 4.550 4.166 0.000 0.341 9 Y C -0.622 175.371 175.900 0.154 0.000 1.038 9 Y CA -1.453 56.715 58.100 0.114 0.000 1.089 9 Y CB 1.191 39.687 38.460 0.061 0.000 1.241 9 Y HN 0.609 nan 8.280 nan 0.000 0.468 10 R N 2.968 123.532 120.500 0.107 0.000 2.664 10 R HA 0.524 7.316 4.340 4.085 0.000 0.286 10 R C -1.406 174.949 176.300 0.092 0.000 0.967 10 R CA -0.526 55.608 56.100 0.057 0.000 0.933 10 R CB 1.747 32.109 30.300 0.104 0.000 1.146 10 R HN 1.069 nan 8.270 nan 0.000 0.468 11 Q N 1.445 121.303 119.800 0.097 0.000 2.534 11 Q HA 0.299 7.090 4.340 4.085 0.000 0.290 11 Q C -1.684 174.423 176.000 0.177 0.000 0.991 11 Q CA -1.067 54.817 55.803 0.135 0.000 0.783 11 Q CB 1.859 30.676 28.738 0.132 0.000 1.470 11 Q HN 0.605 nan 8.270 nan 0.000 0.406 12 E N 1.665 121.958 120.200 0.155 0.000 2.129 12 E HA 0.459 7.260 4.350 4.085 0.000 0.268 12 E C -1.520 175.173 176.600 0.155 0.000 0.900 12 E CA -0.620 55.886 56.400 0.177 0.000 0.755 12 E CB 1.138 30.914 29.700 0.127 0.000 1.117 12 E HN 0.569 nan 8.360 nan 0.000 0.410 13 L N 4.777 126.129 121.223 0.215 0.000 2.342 13 L HA 0.402 7.193 4.340 4.085 0.000 0.276 13 L C -0.173 176.798 176.870 0.168 0.000 0.997 13 L CA -0.575 54.329 54.840 0.106 0.000 0.838 13 L CB 0.973 42.972 42.059 -0.099 0.000 1.224 13 L HN 0.747 nan 8.230 nan 0.000 0.416 14 N N 2.598 121.364 118.700 0.110 0.000 2.726 14 N HA -0.260 6.931 4.740 4.085 0.000 0.253 14 N C 0.592 176.169 175.510 0.113 0.000 1.059 14 N CA 0.636 53.748 53.050 0.103 0.000 0.701 14 N CB -0.604 37.943 38.487 0.100 0.000 0.899 14 N HN 0.818 nan 8.380 nan 0.000 0.548 15 K N -3.133 117.326 120.400 0.098 0.000 3.193 15 K HA -0.256 6.515 4.320 4.085 0.000 0.294 15 K C 0.094 176.752 176.600 0.097 0.000 1.185 15 K CA 2.189 58.526 56.287 0.083 0.000 0.866 15 K CB -2.389 30.146 32.500 0.058 0.000 1.227 15 K HN 0.541 nan 8.250 nan 0.000 0.467 16 T N 0.900 115.551 114.554 0.161 0.000 2.812 16 T HA 0.658 7.460 4.350 4.085 0.000 0.282 16 T C 0.057 174.909 174.700 0.254 0.000 0.990 16 T CA -0.700 61.505 62.100 0.176 0.000 0.960 16 T CB 1.166 70.201 68.868 0.278 0.000 0.948 16 T HN 0.318 nan 8.240 nan 0.000 0.438 17 I N 3.029 123.669 120.570 0.116 0.000 2.452 17 I HA 0.185 6.806 4.170 4.085 0.000 0.287 17 I C -0.662 175.522 176.117 0.111 0.000 1.079 17 I CA -0.685 60.705 61.300 0.149 0.000 1.387 17 I CB 0.174 38.224 38.000 0.084 0.000 1.404 17 I HN 0.705 nan 8.210 nan 0.000 0.522 18 W N 5.593 126.969 121.300 0.126 0.000 2.318 18 W HA 0.415 5.220 4.660 0.241 0.000 0.315 18 W C 0.396 176.939 176.519 0.039 0.000 1.033 18 W CA -0.562 56.890 57.345 0.178 0.000 1.275 18 W CB 0.857 30.389 29.460 0.120 0.000 1.250 18 W HN 0.438 nan 8.180 nan 0.000 0.421 19 E N 3.434 123.767 120.200 0.223 0.000 2.114 19 E HA 0.505 7.306 4.350 4.085 0.000 0.266 19 E C -0.981 175.643 176.600 0.040 0.000 0.896 19 E CA -0.544 55.922 56.400 0.111 0.000 0.750 19 E CB 0.939 30.741 29.700 0.170 0.000 1.121 19 E HN 0.332 nan 8.360 nan 0.000 0.413 20 V N 1.426 121.270 119.914 -0.116 0.000 3.049 20 V HA 0.687 7.258 4.120 4.085 0.000 0.309 20 V C -2.829 172.843 176.094 -0.705 0.000 1.148 20 V CA -2.875 59.148 62.300 -0.461 0.000 0.990 20 V CB 1.642 33.324 31.823 -0.234 0.000 1.039 20 V HN 0.498 nan 8.190 nan 0.000 0.430 21 P HA 0.192 nan 4.420 nan 0.000 0.267 21 P C 0.588 177.734 177.300 -0.256 0.000 1.200 21 P CA 0.224 62.762 63.100 -0.936 0.000 0.772 21 P CB 0.415 31.561 31.700 -0.923 0.000 0.855 22 E N 2.908 123.031 120.200 -0.128 0.000 2.171 22 E HA -0.284 6.517 4.350 4.085 0.000 0.197 22 E C 1.834 178.349 176.600 -0.143 0.000 0.997 22 E CA 0.997 57.363 56.400 -0.055 0.000 0.810 22 E CB -0.330 29.291 29.700 -0.132 0.000 0.738 22 E HN 0.524 nan 8.360 nan 0.000 0.467 23 R N 0.926 121.247 120.500 -0.297 0.000 2.139 23 R HA -0.175 6.616 4.340 4.085 0.000 0.243 23 R C 0.256 176.321 176.300 -0.392 0.000 1.145 23 R CA 1.156 57.008 56.100 -0.414 0.000 0.976 23 R CB -0.724 29.201 30.300 -0.627 0.000 0.866 23 R HN 0.182 nan 8.270 nan 0.000 0.449 24 Y N 2.131 122.414 120.300 -0.029 0.000 2.425 24 Y HA 0.269 7.284 4.550 4.109 0.000 0.347 24 Y C 0.372 176.372 175.900 0.166 0.000 0.976 24 Y CA -0.840 57.285 58.100 0.043 0.000 1.190 24 Y CB 0.956 39.433 38.460 0.028 0.000 1.136 24 Y HN 0.027 nan 8.280 nan 0.000 0.517 25 Q N 1.440 121.409 119.800 0.281 0.000 2.359 25 Q HA 0.317 7.108 4.340 4.085 0.000 0.275 25 Q C -0.179 175.957 176.000 0.228 0.000 1.082 25 Q CA -1.152 54.789 55.803 0.230 0.000 0.849 25 Q CB 1.737 30.566 28.738 0.151 0.000 1.377 25 Q HN 0.784 nan 8.270 nan 0.000 0.452 26 N N -0.421 118.376 118.700 0.160 0.000 2.758 26 N HA -0.208 6.983 4.740 4.085 0.000 0.248 26 N C -1.064 174.493 175.510 0.080 0.000 1.076 26 N CA -0.013 53.100 53.050 0.104 0.000 0.696 26 N CB -1.269 37.273 38.487 0.092 0.000 0.979 26 N HN 0.276 nan 8.380 nan 0.000 0.550 27 L N 0.944 122.207 121.223 0.067 0.000 2.462 27 L HA 0.238 7.029 4.340 4.085 0.000 0.272 27 L C 0.679 177.486 176.870 -0.105 0.000 1.166 27 L CA 0.698 55.504 54.840 -0.056 0.000 0.880 27 L CB 0.753 42.727 42.059 -0.141 0.000 1.142 27 L HN 0.357 nan 8.230 nan 0.000 0.473 28 S N 3.624 119.245 115.700 -0.130 0.000 2.575 28 S HA 0.754 7.675 4.470 4.085 0.000 0.278 28 S C -2.931 171.576 174.600 -0.155 0.000 1.139 28 S CA -1.642 56.484 58.200 -0.122 0.000 0.954 28 S CB 2.108 65.276 63.200 -0.053 0.000 1.054 28 S HN 0.237 nan 8.310 nan 0.000 0.483 29 P HA 0.243 nan 4.420 nan 0.000 0.271 29 P C 0.665 177.936 177.300 -0.049 0.000 1.220 29 P CA -0.529 62.491 63.100 -0.133 0.000 0.768 29 P CB 0.928 32.578 31.700 -0.083 0.000 0.848 30 V N 0.362 120.266 119.914 -0.017 0.000 3.330 30 V HA 0.703 7.274 4.120 4.085 0.000 0.309 30 V C 0.400 176.516 176.094 0.036 0.000 1.481 30 V CA 0.207 62.514 62.300 0.012 0.000 1.068 30 V CB -0.004 31.835 31.823 0.026 0.000 0.935 30 V HN 0.681 nan 8.190 nan 0.000 0.453 31 G N -0.954 107.878 108.800 0.053 0.000 2.402 31 G HA2 0.505 6.916 3.960 4.085 0.000 0.301 31 G HA3 0.505 6.916 3.960 4.085 0.000 0.301 31 G C -1.413 173.545 174.900 0.097 0.000 1.615 31 G CA 0.283 45.424 45.100 0.069 0.000 0.889 31 G HN 0.530 nan 8.290 nan 0.000 0.647 32 S N -1.020 114.730 115.700 0.084 0.000 2.547 32 S HA 0.989 7.910 4.470 4.085 0.000 0.270 32 S C 0.007 174.653 174.600 0.078 0.000 1.150 32 S CA 0.657 58.913 58.200 0.093 0.000 0.850 32 S CB 1.666 64.922 63.200 0.093 0.000 1.118 32 S HN 2.522 nan 8.310 nan 0.000 0.461 33 G N 0.627 109.475 108.800 0.081 0.000 2.315 33 G HA2 0.551 6.962 3.960 4.085 0.000 0.294 33 G HA3 0.551 6.962 3.960 4.085 0.000 0.294 33 G C 0.486 175.442 174.900 0.094 0.000 1.300 33 G CA 0.167 45.323 45.100 0.094 0.000 0.843 33 G HN 1.226 nan 8.290 nan 0.000 0.527 34 A N -1.116 121.776 122.820 0.122 0.000 1.978 34 A HA 0.076 6.848 4.320 4.085 0.000 0.220 34 A C 1.849 179.390 177.584 -0.072 0.000 1.170 34 A CA 2.219 54.273 52.037 0.029 0.000 0.636 34 A CB -0.650 18.346 19.000 -0.006 0.000 0.810 34 A HN 0.715 nan 8.150 nan 0.000 0.448 35 Y N -0.928 119.324 120.300 -0.081 0.000 2.420 35 Y HA 0.344 7.342 4.550 4.080 0.000 0.292 35 Y C 1.516 177.304 175.900 -0.186 0.000 1.119 35 Y CA 0.479 58.484 58.100 -0.159 0.000 1.229 35 Y CB 0.176 38.563 38.460 -0.121 0.000 1.026 35 Y HN 0.498 nan 8.280 nan 0.000 0.554 36 G N -1.143 107.671 108.800 0.023 0.000 2.320 36 G HA2 0.361 6.772 3.960 4.085 0.000 0.297 36 G HA3 0.361 6.772 3.960 4.085 0.000 0.297 36 G C -1.597 173.318 174.900 0.024 0.000 1.344 36 G CA -0.874 44.196 45.100 -0.049 0.000 0.851 36 G HN -0.105 nan 8.290 nan 0.000 0.567 37 S N -1.406 114.319 115.700 0.043 0.000 2.542 37 S HA 0.823 7.744 4.470 4.085 0.000 0.293 37 S C -0.648 174.170 174.600 0.362 0.000 1.089 37 S CA -0.783 57.544 58.200 0.212 0.000 0.961 37 S CB 2.122 65.527 63.200 0.342 0.000 1.062 37 S HN 1.038 nan 8.310 nan 0.000 0.483 38 V N 1.132 121.238 119.914 0.320 0.000 2.604 38 V HA 0.497 7.068 4.120 4.085 0.000 0.305 38 V C -0.617 175.530 176.094 0.088 0.000 1.043 38 V CA -0.600 61.861 62.300 0.268 0.000 0.888 38 V CB 1.508 33.425 31.823 0.156 0.000 0.995 38 V HN 1.081 nan 8.190 nan 0.000 0.429 39 C N 3.638 122.892 119.300 -0.076 0.000 2.417 39 C HA 0.824 7.736 4.460 4.085 0.000 0.324 39 C C 0.844 175.778 174.990 -0.093 0.000 1.240 39 C CA -0.804 58.052 59.018 -0.270 0.000 1.632 39 C CB 1.075 28.392 27.740 -0.705 0.000 2.241 39 C HN 1.028 nan 8.230 nan 0.000 0.499 40 A N 2.513 125.303 122.820 -0.051 0.000 2.407 40 A HA 0.759 7.530 4.320 4.085 0.000 0.248 40 A C 0.165 177.759 177.584 0.017 0.000 1.082 40 A CA 0.399 52.442 52.037 0.011 0.000 0.785 40 A CB 0.247 19.265 19.000 0.031 0.000 1.020 40 A HN 1.596 nan 8.150 nan 0.000 0.489 41 A N 0.386 123.255 122.820 0.081 0.000 2.581 41 A HA 0.675 7.447 4.320 4.085 0.000 0.290 41 A C -1.450 176.284 177.584 0.250 0.000 1.119 41 A CA -0.457 51.668 52.037 0.148 0.000 0.670 41 A CB 0.710 19.797 19.000 0.144 0.000 1.280 41 A HN 1.470 nan 8.150 nan 0.000 0.425 42 F N 1.303 121.323 119.950 0.118 0.000 2.426 42 F HA 0.533 7.507 4.527 4.078 0.000 0.348 42 F C -0.377 175.510 175.800 0.145 0.000 1.124 42 F CA -0.787 57.277 58.000 0.107 0.000 1.008 42 F CB 1.395 40.431 39.000 0.060 0.000 1.139 42 F HN 0.540 nan 8.300 nan 0.000 0.452 43 D N 3.916 124.076 120.400 -0.399 0.000 2.393 43 D HA 0.085 7.176 4.640 4.085 0.000 0.232 43 D C 1.287 177.172 176.300 -0.692 0.000 1.192 43 D CA 0.166 53.957 54.000 -0.350 0.000 0.882 43 D CB 1.159 41.888 40.800 -0.118 0.000 1.038 43 D HN 0.684 nan 8.370 nan 0.000 0.499 44 T N 1.213 115.515 114.554 -0.420 0.000 2.962 44 T HA -0.172 6.630 4.350 4.085 0.000 0.270 44 T C 1.700 176.276 174.700 -0.207 0.000 1.088 44 T CA 0.947 62.909 62.100 -0.230 0.000 1.127 44 T CB -0.011 68.835 68.868 -0.036 0.000 0.883 44 T HN 0.353 nan 8.240 nan 0.000 0.493 45 K N 1.396 121.644 120.400 -0.253 0.000 2.097 45 K HA -0.076 6.695 4.320 4.085 0.000 0.205 45 K C 2.228 178.745 176.600 -0.139 0.000 1.050 45 K CA 1.716 57.896 56.287 -0.178 0.000 0.938 45 K CB -0.123 32.261 32.500 -0.192 0.000 0.718 45 K HN 0.613 nan 8.250 nan 0.000 0.442 46 T N -4.813 109.632 114.554 -0.181 0.000 2.971 46 T HA 0.251 7.052 4.350 4.085 0.000 0.252 46 T C 1.281 175.907 174.700 -0.124 0.000 1.022 46 T CA 0.311 62.340 62.100 -0.117 0.000 0.980 46 T CB 0.748 69.567 68.868 -0.081 0.000 1.044 46 T HN 0.299 nan 8.240 nan 0.000 0.501 47 G N 1.672 110.310 108.800 -0.271 0.000 2.162 47 G HA2 -0.212 6.199 3.960 4.085 0.000 0.260 47 G HA3 -0.212 6.199 3.960 4.085 0.000 0.260 47 G C -0.099 174.677 174.900 -0.207 0.000 0.976 47 G CA 0.340 45.315 45.100 -0.207 0.000 0.655 47 G HN 0.656 nan 8.290 nan 0.000 0.533 48 L N 0.395 121.451 121.223 -0.278 0.000 2.343 48 L HA 0.578 7.369 4.340 4.085 0.000 0.275 48 L C 1.152 177.981 176.870 -0.069 0.000 1.056 48 L CA -1.141 53.667 54.840 -0.053 0.000 0.804 48 L CB 0.892 42.990 42.059 0.065 0.000 1.203 48 L HN 0.022 nan 8.230 nan 0.000 0.440 49 R N 1.933 122.527 120.500 0.157 0.000 2.442 49 R HA 0.399 7.190 4.340 4.085 0.000 0.291 49 R C -0.501 175.879 176.300 0.132 0.000 1.069 49 R CA -0.317 55.902 56.100 0.198 0.000 1.022 49 R CB 0.939 31.370 30.300 0.218 0.000 0.976 49 R HN 0.542 nan 8.270 nan 0.000 0.443 50 V N -1.186 118.791 119.914 0.105 0.000 3.074 50 V HA 0.879 7.451 4.120 4.085 0.000 0.314 50 V C -0.437 175.685 176.094 0.047 0.000 1.117 50 V CA -1.263 61.069 62.300 0.053 0.000 1.014 50 V CB 2.018 33.849 31.823 0.014 0.000 1.057 50 V HN 0.794 nan 8.190 nan 0.000 0.438 51 A N 1.764 124.596 122.820 0.020 0.000 2.288 51 A HA 0.821 7.592 4.320 4.085 0.000 0.320 51 A C -0.597 176.987 177.584 0.000 0.000 1.217 51 A CA -0.622 51.431 52.037 0.026 0.000 0.840 51 A CB 1.232 20.257 19.000 0.042 0.000 1.179 51 A HN 1.347 nan 8.150 nan 0.000 0.504 52 V N 3.253 123.196 119.914 0.049 0.000 2.334 52 V HA 0.365 6.936 4.120 4.085 0.000 0.281 52 V C 0.156 176.432 176.094 0.302 0.000 1.016 52 V CA -0.576 61.804 62.300 0.133 0.000 0.832 52 V CB 1.213 33.169 31.823 0.222 0.000 0.999 52 V HN 0.876 nan 8.190 nan 0.000 0.439 53 K N 4.817 125.303 120.400 0.144 0.000 2.316 53 K HA 0.385 7.157 4.320 4.085 0.000 0.267 53 K C -0.242 176.288 176.600 -0.116 0.000 1.025 53 K CA -0.621 55.718 56.287 0.087 0.000 0.896 53 K CB 0.856 33.346 32.500 -0.018 0.000 1.124 53 K HN 0.613 nan 8.250 nan 0.000 0.451 54 K N 6.609 126.826 120.400 -0.305 0.000 2.285 54 K HA 0.181 6.952 4.320 4.085 0.000 0.286 54 K C -0.298 175.970 176.600 -0.553 0.000 1.072 54 K CA -0.482 55.303 56.287 -0.836 0.000 0.913 54 K CB 0.481 32.094 32.500 -1.479 0.000 1.067 54 K HN 0.628 nan 8.250 nan 0.000 0.479 55 L N 2.758 123.670 121.223 -0.519 0.000 2.490 55 L HA 0.010 6.801 4.340 4.085 0.000 0.274 55 L C 0.752 177.374 176.870 -0.414 0.000 1.201 55 L CA 0.030 54.626 54.840 -0.406 0.000 0.869 55 L CB 0.963 42.773 42.059 -0.414 0.000 1.123 55 L HN 0.608 nan 8.230 nan 0.000 0.484 56 S N 3.983 119.487 115.700 -0.327 0.000 2.489 56 S HA 0.262 7.183 4.470 4.085 0.000 0.277 56 S C 0.474 174.934 174.600 -0.233 0.000 1.230 56 S CA -0.565 57.482 58.200 -0.256 0.000 1.053 56 S CB 0.187 63.290 63.200 -0.163 0.000 0.955 56 S HN 0.686 nan 8.310 nan 0.000 0.488 57 R N 2.658 123.058 120.500 -0.167 0.000 3.251 57 R HA -0.111 6.681 4.340 4.085 0.000 0.249 57 R C -1.965 174.278 176.300 -0.095 0.000 0.949 57 R CA 0.613 56.674 56.100 -0.065 0.000 0.645 57 R CB -1.840 28.500 30.300 0.066 0.000 1.065 57 R HN 0.608 nan 8.270 nan 0.000 0.452 58 P HA -0.171 nan 4.420 nan 0.000 0.218 58 P C 0.516 177.358 177.300 -0.763 0.000 1.148 58 P CA 1.520 64.171 63.100 -0.749 0.000 0.822 58 P CB 0.040 31.029 31.700 -1.186 0.000 0.784 59 F N -1.171 118.738 119.950 -0.068 0.000 2.764 59 F HA 0.341 7.320 4.527 4.087 0.000 0.310 59 F C 2.072 177.854 175.800 -0.031 0.000 1.124 59 F CA -0.346 57.627 58.000 -0.046 0.000 1.252 59 F CB -0.403 38.535 39.000 -0.104 0.000 1.010 59 F HN -0.184 nan 8.300 nan 0.000 0.518 60 Q N 0.322 120.154 119.800 0.054 0.000 2.389 60 Q HA 0.064 6.855 4.340 4.085 0.000 0.204 60 Q C 0.627 176.587 176.000 -0.067 0.000 0.944 60 Q CA 0.740 56.529 55.803 -0.024 0.000 0.908 60 Q CB 0.420 29.108 28.738 -0.084 0.000 1.002 60 Q HN 0.441 nan 8.270 nan 0.000 0.493 61 S N -2.113 113.550 115.700 -0.062 0.000 2.651 61 S HA 0.380 7.301 4.470 4.085 0.000 0.279 61 S C 0.641 175.267 174.600 0.043 0.000 1.148 61 S CA -0.801 57.363 58.200 -0.060 0.000 0.837 61 S CB 0.579 63.663 63.200 -0.193 0.000 1.138 61 S HN 0.074 nan 8.310 nan 0.000 0.478 62 I N 0.782 121.387 120.570 0.058 0.000 2.226 62 I HA -0.131 6.490 4.170 4.085 0.000 0.245 62 I C 1.835 177.975 176.117 0.039 0.000 1.100 62 I CA 0.991 62.364 61.300 0.122 0.000 1.374 62 I CB -0.232 37.851 38.000 0.139 0.000 1.057 62 I HN 0.608 nan 8.210 nan 0.000 0.413 63 I N 0.342 120.919 120.570 0.010 0.000 2.179 63 I HA -0.323 6.298 4.170 4.085 0.000 0.242 63 I C 2.519 178.645 176.117 0.014 0.000 1.088 63 I CA 1.914 63.209 61.300 -0.009 0.000 1.357 63 I CB -1.455 36.546 38.000 0.002 0.000 1.051 63 I HN 0.366 nan 8.210 nan 0.000 0.409 64 H N 0.281 119.271 119.070 -0.132 0.000 2.321 64 H HA -0.139 6.870 4.556 4.087 0.000 0.300 64 H C 2.231 177.452 175.328 -0.179 0.000 1.087 64 H CA 1.219 57.161 56.048 -0.177 0.000 1.319 64 H CB 0.302 29.951 29.762 -0.188 0.000 1.379 64 H HN 0.335 nan 8.280 nan 0.000 0.501 65 A N 1.237 124.088 122.820 0.051 0.000 1.883 65 A HA -0.227 6.544 4.320 4.085 0.000 0.217 65 A C 2.249 179.766 177.584 -0.111 0.000 1.186 65 A CA 1.901 54.021 52.037 0.139 0.000 0.624 65 A CB -0.428 18.787 19.000 0.359 0.000 0.822 65 A HN 0.317 nan 8.150 nan 0.000 0.444 66 K N -0.820 119.279 120.400 -0.501 0.000 2.103 66 K HA -0.072 6.699 4.320 4.085 0.000 0.204 66 K C 2.316 178.708 176.600 -0.346 0.000 1.052 66 K CA 0.967 56.708 56.287 -0.911 0.000 0.945 66 K CB -0.155 31.697 32.500 -1.081 0.000 0.722 66 K HN 0.398 nan 8.250 nan 0.000 0.443 67 R N -0.095 120.283 120.500 -0.203 0.000 2.096 67 R HA -0.127 6.665 4.340 4.085 0.000 0.240 67 R C 2.210 178.437 176.300 -0.121 0.000 1.139 67 R CA 2.212 58.240 56.100 -0.121 0.000 0.952 67 R CB -0.433 29.780 30.300 -0.146 0.000 0.854 67 R HN 0.262 nan 8.270 nan 0.000 0.436 68 T N -0.134 114.327 114.554 -0.154 0.000 2.652 68 T HA -0.231 6.570 4.350 4.085 0.000 0.267 68 T C 1.460 176.151 174.700 -0.015 0.000 1.039 68 T CA 1.647 63.662 62.100 -0.142 0.000 1.153 68 T CB -0.476 68.235 68.868 -0.262 0.000 0.863 68 T HN 0.369 nan 8.240 nan 0.000 0.428 69 Y N 1.951 122.201 120.300 -0.085 0.000 2.145 69 Y HA -0.163 6.838 4.550 4.084 0.000 0.286 69 Y C 2.811 178.581 175.900 -0.216 0.000 1.145 69 Y CA 1.714 59.759 58.100 -0.091 0.000 1.148 69 Y CB -0.112 38.303 38.460 -0.075 0.000 0.981 69 Y HN -0.022 nan 8.280 nan 0.000 0.507 70 R N 0.567 120.951 120.500 -0.194 0.000 2.083 70 R HA -0.252 6.539 4.340 4.085 0.000 0.237 70 R C 2.327 178.597 176.300 -0.051 0.000 1.137 70 R CA 2.171 58.237 56.100 -0.056 0.000 0.951 70 R CB -0.494 29.925 30.300 0.197 0.000 0.851 70 R HN 0.544 nan 8.270 nan 0.000 0.434 71 E N 0.025 120.184 120.200 -0.068 0.000 2.047 71 E HA -0.204 6.597 4.350 4.085 0.000 0.191 71 E C 2.030 178.578 176.600 -0.087 0.000 0.987 71 E CA 1.086 57.445 56.400 -0.068 0.000 0.799 71 E CB -0.077 29.573 29.700 -0.083 0.000 0.752 71 E HN 0.272 nan 8.360 nan 0.000 0.449 72 L N 1.427 122.581 121.223 -0.115 0.000 2.012 72 L HA -0.182 6.609 4.340 4.085 0.000 0.210 72 L C 2.277 179.083 176.870 -0.107 0.000 1.073 72 L CA 1.698 56.476 54.840 -0.104 0.000 0.748 72 L CB -0.484 41.534 42.059 -0.069 0.000 0.891 72 L HN 0.048 nan 8.230 nan 0.000 0.431 73 R N -0.805 119.556 120.500 -0.233 0.000 2.083 73 R HA -0.142 6.649 4.340 4.085 0.000 0.237 73 R C 2.172 178.520 176.300 0.081 0.000 1.137 73 R CA 1.363 57.383 56.100 -0.134 0.000 0.951 73 R CB -1.249 28.839 30.300 -0.353 0.000 0.851 73 R HN 0.311 nan 8.270 nan 0.000 0.434 74 L N 0.926 122.177 121.223 0.046 0.000 2.005 74 L HA -0.084 6.707 4.340 4.085 0.000 0.207 74 L C 2.402 179.260 176.870 -0.019 0.000 1.072 74 L CA 1.487 56.303 54.840 -0.040 0.000 0.744 74 L CB -0.899 41.152 42.059 -0.014 0.000 0.895 74 L HN 0.113 nan 8.230 nan 0.000 0.433 75 L N -1.051 120.167 121.223 -0.008 0.000 2.083 75 L HA -0.243 6.549 4.340 4.085 0.000 0.209 75 L C 2.446 179.356 176.870 0.066 0.000 1.083 75 L CA 1.145 55.989 54.840 0.008 0.000 0.752 75 L CB -0.541 41.499 42.059 -0.031 0.000 0.899 75 L HN 0.269 nan 8.230 nan 0.000 0.433 76 K N -0.970 119.488 120.400 0.097 0.000 2.209 76 K HA -0.225 6.547 4.320 4.085 0.000 0.204 76 K C 2.002 178.701 176.600 0.165 0.000 1.048 76 K CA 1.209 57.602 56.287 0.177 0.000 0.940 76 K CB -0.146 32.471 32.500 0.196 0.000 0.729 76 K HN 0.280 nan 8.250 nan 0.000 0.451 77 H N -0.153 118.941 119.070 0.041 0.000 2.448 77 H HA 0.119 7.126 4.556 4.084 0.000 0.292 77 H C 0.185 175.559 175.328 0.078 0.000 1.035 77 H CA 0.550 56.613 56.048 0.025 0.000 1.349 77 H CB 0.328 29.989 29.762 -0.167 0.000 1.425 77 H HN -0.093 nan 8.280 nan 0.000 0.539 78 M N 1.955 121.612 119.600 0.095 0.000 2.266 78 M HA 0.115 7.046 4.480 4.085 0.000 0.340 78 M C -0.609 175.715 176.300 0.040 0.000 1.486 78 M CA 0.707 56.095 55.300 0.147 0.000 1.209 78 M CB 0.298 32.965 32.600 0.112 0.000 1.714 78 M HN 0.161 nan 8.290 nan 0.000 0.459 79 K N 3.292 123.689 120.400 -0.006 0.000 2.753 79 K HA 0.323 7.094 4.320 4.085 0.000 0.185 79 K C -0.865 175.562 176.600 -0.289 0.000 1.071 79 K CA -0.333 55.896 56.287 -0.097 0.000 0.999 79 K CB 1.304 33.775 32.500 -0.048 0.000 1.244 79 K HN 0.575 nan 8.250 nan 0.000 0.594 80 H N 0.908 119.695 119.070 -0.472 0.000 3.029 80 H HA 0.091 7.098 4.556 4.084 0.000 0.358 80 H C 0.065 175.203 175.328 -0.316 0.000 1.129 80 H CA -0.248 55.445 56.048 -0.592 0.000 1.230 80 H CB 1.692 30.765 29.762 -1.148 0.000 1.827 80 H HN 0.368 nan 8.280 nan 0.000 0.530 81 E N 2.247 122.164 120.200 -0.472 0.000 2.130 81 E HA -0.201 6.600 4.350 4.085 0.000 0.196 81 E C 0.408 176.953 176.600 -0.092 0.000 0.998 81 E CA 1.818 58.071 56.400 -0.244 0.000 0.806 81 E CB 0.097 29.637 29.700 -0.266 0.000 0.738 81 E HN 0.529 nan 8.360 nan 0.000 0.459 82 N N -0.482 118.272 118.700 0.090 0.000 2.295 82 N HA 0.109 7.300 4.740 4.085 0.000 0.221 82 N C -1.343 174.170 175.510 0.005 0.000 1.129 82 N CA -0.187 52.889 53.050 0.044 0.000 0.836 82 N CB 1.116 39.612 38.487 0.015 0.000 1.040 82 N HN -0.143 nan 8.380 nan 0.000 0.494 83 V N 0.803 120.720 119.914 0.005 0.000 2.841 83 V HA 0.280 6.852 4.120 4.085 0.000 0.310 83 V C -0.141 175.936 176.094 -0.029 0.000 1.090 83 V CA -1.174 61.107 62.300 -0.032 0.000 0.930 83 V CB 2.331 34.128 31.823 -0.043 0.000 1.014 83 V HN -0.006 nan 8.190 nan 0.000 0.425 84 I N 3.257 123.806 120.570 -0.035 0.000 2.826 84 I HA 0.373 6.995 4.170 4.085 0.000 0.295 84 I C 0.850 176.964 176.117 -0.004 0.000 1.213 84 I CA 1.161 62.443 61.300 -0.031 0.000 1.436 84 I CB 0.373 38.324 38.000 -0.081 0.000 1.348 84 I HN 0.772 nan 8.210 nan 0.000 0.570 85 G N 7.211 116.027 108.800 0.028 0.000 2.432 85 G HA2 0.497 6.908 3.960 4.085 0.000 0.331 85 G HA3 0.497 6.908 3.960 4.085 0.000 0.331 85 G C -1.161 173.765 174.900 0.042 0.000 1.170 85 G CA -0.838 44.289 45.100 0.045 0.000 0.943 85 G HN 0.637 nan 8.290 nan 0.000 0.483 86 L N 2.047 123.314 121.223 0.074 0.000 2.260 86 L HA 0.191 6.982 4.340 4.085 0.000 0.289 86 L C 0.733 177.692 176.870 0.148 0.000 1.057 86 L CA -0.802 54.077 54.840 0.066 0.000 0.811 86 L CB 1.408 43.530 42.059 0.105 0.000 1.184 86 L HN 0.418 nan 8.230 nan 0.000 0.429 87 L N 2.936 124.184 121.223 0.041 0.000 2.209 87 L HA 0.183 6.974 4.340 4.085 0.000 0.207 87 L C 0.300 177.302 176.870 0.220 0.000 1.094 87 L CA 1.231 56.120 54.840 0.081 0.000 0.790 87 L CB -0.336 41.674 42.059 -0.081 0.000 0.932 87 L HN 0.607 nan 8.230 nan 0.000 0.447 88 D N -2.745 117.651 120.400 -0.006 0.000 2.685 88 D HA 0.390 7.481 4.640 4.085 0.000 0.236 88 D C -1.614 174.415 176.300 -0.453 0.000 1.233 88 D CA -0.230 53.687 54.000 -0.138 0.000 0.760 88 D CB 2.021 42.962 40.800 0.236 0.000 1.410 88 D HN -0.284 nan 8.370 nan 0.000 0.439 89 V N 3.192 122.746 119.914 -0.601 0.000 2.733 89 V HA 0.913 7.484 4.120 4.085 0.000 0.306 89 V C -1.628 174.420 176.094 -0.077 0.000 1.084 89 V CA -0.449 61.601 62.300 -0.416 0.000 0.905 89 V CB 1.158 32.691 31.823 -0.484 0.000 1.010 89 V HN 0.536 nan 8.190 nan 0.000 0.424 90 F N 2.559 122.547 119.950 0.063 0.000 2.685 90 F HA 0.926 7.845 4.527 3.986 0.000 0.315 90 F C -0.692 175.311 175.800 0.337 0.000 1.126 90 F CA -0.647 57.467 58.000 0.189 0.000 0.950 90 F CB 1.748 40.875 39.000 0.212 0.000 1.360 90 F HN 0.580 nan 8.300 nan 0.000 0.469 91 T N 0.542 115.494 114.554 0.663 0.000 2.933 91 T HA 0.494 7.295 4.350 4.085 0.000 0.305 91 T C -2.474 172.426 174.700 0.333 0.000 1.092 91 T CA -1.775 60.683 62.100 0.597 0.000 1.008 91 T CB 1.889 71.122 68.868 0.609 0.000 1.102 91 T HN 0.441 nan 8.240 nan 0.000 0.469 92 P HA 0.119 nan 4.420 nan 0.000 0.219 92 P C 0.270 177.406 177.300 -0.273 0.000 1.146 92 P CA 0.467 63.253 63.100 -0.524 0.000 0.808 92 P CB -0.132 31.460 31.700 -0.180 0.000 0.779 93 A N 0.223 123.069 122.820 0.044 0.000 2.531 93 A HA -0.018 6.754 4.320 4.085 0.000 0.236 93 A C 1.236 178.864 177.584 0.072 0.000 1.062 93 A CA 0.346 52.444 52.037 0.103 0.000 0.760 93 A CB -0.095 19.077 19.000 0.287 0.000 0.995 93 A HN 0.114 nan 8.150 nan 0.000 0.501 94 R N 0.485 121.009 120.500 0.041 0.000 2.290 94 R HA 0.130 6.921 4.340 4.085 0.000 0.197 94 R C 0.210 176.562 176.300 0.087 0.000 0.913 94 R CA 0.894 57.026 56.100 0.054 0.000 1.040 94 R CB 0.190 30.502 30.300 0.019 0.000 0.992 94 R HN 0.865 nan 8.270 nan 0.000 0.500 95 S N -1.359 114.364 115.700 0.038 0.000 2.638 95 S HA 0.165 7.086 4.470 4.085 0.000 0.274 95 S C 0.296 174.686 174.600 -0.350 0.000 1.157 95 S CA -0.907 57.264 58.200 -0.048 0.000 0.826 95 S CB 1.297 64.471 63.200 -0.044 0.000 1.139 95 S HN -0.011 nan 8.310 nan 0.000 0.474 96 L N 1.355 122.199 121.223 -0.631 0.000 2.131 96 L HA -0.010 6.781 4.340 4.085 0.000 0.210 96 L C 2.360 179.039 176.870 -0.319 0.000 1.092 96 L CA 2.145 56.492 54.840 -0.821 0.000 0.759 96 L CB -0.959 40.755 42.059 -0.575 0.000 0.903 96 L HN 0.844 nan 8.230 nan 0.000 0.435 97 E N -0.706 119.378 120.200 -0.194 0.000 2.274 97 E HA -0.214 6.588 4.350 4.085 0.000 0.194 97 E C 1.740 178.300 176.600 -0.066 0.000 0.996 97 E CA 0.994 57.330 56.400 -0.107 0.000 0.840 97 E CB -0.444 29.211 29.700 -0.076 0.000 0.772 97 E HN 0.682 nan 8.360 nan 0.000 0.491 98 E N -0.206 119.964 120.200 -0.051 0.000 2.447 98 E HA 0.020 6.821 4.350 4.085 0.000 0.195 98 E C -0.358 176.286 176.600 0.073 0.000 1.028 98 E CA -0.409 55.994 56.400 0.004 0.000 0.876 98 E CB 0.133 29.841 29.700 0.013 0.000 0.885 98 E HN 0.047 nan 8.360 nan 0.000 0.500 99 F N 1.694 121.556 119.950 -0.147 0.000 2.494 99 F HA 0.114 7.087 4.527 4.078 0.000 0.369 99 F C 0.727 176.535 175.800 0.014 0.000 1.098 99 F CA 0.192 58.144 58.000 -0.080 0.000 1.154 99 F CB 0.229 39.079 39.000 -0.250 0.000 1.103 99 F HN -0.171 nan 8.300 nan 0.000 0.549 100 N N 2.982 121.619 118.700 -0.105 0.000 2.011 100 N HA 0.031 7.223 4.740 4.085 0.000 0.228 100 N C -1.263 174.187 175.510 -0.100 0.000 1.378 100 N CA 0.076 53.079 53.050 -0.079 0.000 0.852 100 N CB 0.630 39.109 38.487 -0.012 0.000 1.111 100 N HN 0.499 nan 8.380 nan 0.000 0.497 101 D N 0.326 120.681 120.400 -0.075 0.000 2.934 101 D HA 0.406 7.497 4.640 4.085 0.000 0.230 101 D C -0.828 175.506 176.300 0.056 0.000 1.204 101 D CA -0.210 53.733 54.000 -0.095 0.000 0.873 101 D CB 3.353 44.156 40.800 0.004 0.000 1.645 101 D HN -0.324 nan 8.370 nan 0.000 0.502 102 V N 2.425 122.232 119.914 -0.178 0.000 2.638 102 V HA 0.472 7.044 4.120 4.085 0.000 0.306 102 V C -1.232 174.653 176.094 -0.348 0.000 1.052 102 V CA -0.711 61.559 62.300 -0.049 0.000 0.885 102 V CB 1.563 33.356 31.823 -0.050 0.000 0.999 102 V HN 0.417 nan 8.190 nan 0.000 0.424 103 Y N 4.137 124.181 120.300 -0.426 0.000 2.425 103 Y HA 0.730 7.608 4.550 3.878 0.000 0.344 103 Y C -0.240 175.256 175.900 -0.672 0.000 0.969 103 Y CA -0.794 56.910 58.100 -0.661 0.000 1.052 103 Y CB 1.981 39.729 38.460 -1.187 0.000 1.215 103 Y HN 0.423 nan 8.280 nan 0.000 0.451 104 L N 3.931 124.974 121.223 -0.300 0.000 2.346 104 L HA 0.802 7.593 4.340 4.085 0.000 0.276 104 L C -1.021 175.727 176.870 -0.203 0.000 1.006 104 L CA -1.165 53.521 54.840 -0.257 0.000 0.817 104 L CB 1.780 43.727 42.059 -0.186 0.000 1.272 104 L HN 0.306 nan 8.230 nan 0.000 0.421 105 V N 1.059 120.855 119.914 -0.197 0.000 2.540 105 V HA 0.707 7.279 4.120 4.085 0.000 0.302 105 V C 0.074 176.095 176.094 -0.120 0.000 1.035 105 V CA -0.422 61.785 62.300 -0.154 0.000 0.873 105 V CB 1.927 33.646 31.823 -0.173 0.000 0.992 105 V HN 0.941 nan 8.190 nan 0.000 0.428 106 T N -0.122 114.370 114.554 -0.104 0.000 2.838 106 T HA 0.510 7.311 4.350 4.085 0.000 0.292 106 T C -0.440 174.199 174.700 -0.102 0.000 1.113 106 T CA -0.828 61.212 62.100 -0.100 0.000 1.008 106 T CB 1.418 70.251 68.868 -0.058 0.000 1.259 106 T HN 0.575 nan 8.240 nan 0.000 0.520 107 H N 0.593 119.668 119.070 0.008 0.000 3.001 107 H HA 0.149 7.159 4.556 4.090 0.000 0.334 107 H C 0.043 175.387 175.328 0.025 0.000 1.034 107 H CA -0.258 55.802 56.048 0.021 0.000 1.420 107 H CB 0.581 30.353 29.762 0.017 0.000 1.405 107 H HN 0.434 nan 8.280 nan 0.000 0.593 108 L N 4.684 126.007 121.223 0.166 0.000 2.410 108 L HA 0.043 6.834 4.340 4.085 0.000 0.273 108 L C -0.061 176.894 176.870 0.142 0.000 1.144 108 L CA 0.164 55.084 54.840 0.133 0.000 0.863 108 L CB 0.205 42.339 42.059 0.124 0.000 1.140 108 L HN 0.460 nan 8.230 nan 0.000 0.463 109 M N 4.411 124.105 119.600 0.157 0.000 2.233 109 M HA 0.301 7.232 4.480 4.085 0.000 0.355 109 M C 1.126 177.519 176.300 0.155 0.000 1.191 109 M CA -0.084 55.321 55.300 0.175 0.000 1.101 109 M CB 0.870 33.627 32.600 0.262 0.000 1.592 109 M HN 0.753 nan 8.290 nan 0.000 0.461 110 G N 2.222 111.088 108.800 0.109 0.000 2.607 110 G HA2 0.309 6.720 3.960 4.085 0.000 0.215 110 G HA3 0.309 6.720 3.960 4.085 0.000 0.215 110 G C 0.212 175.139 174.900 0.046 0.000 1.275 110 G CA 0.574 45.717 45.100 0.071 0.000 0.842 110 G HN 0.780 nan 8.290 nan 0.000 0.555 111 A N -0.082 122.759 122.820 0.036 0.000 2.350 111 A HA 0.657 7.428 4.320 4.085 0.000 0.318 111 A C -0.848 176.730 177.584 -0.010 0.000 1.132 111 A CA -0.144 51.887 52.037 -0.010 0.000 0.811 111 A CB 1.433 20.432 19.000 -0.002 0.000 1.313 111 A HN 0.490 nan 8.150 nan 0.000 0.454 112 D N -0.595 119.754 120.400 -0.085 0.000 2.487 112 D HA 0.350 7.441 4.640 4.085 0.000 0.262 112 D C 0.697 176.968 176.300 -0.047 0.000 1.130 112 D CA -0.691 53.267 54.000 -0.071 0.000 1.038 112 D CB 0.439 41.110 40.800 -0.214 0.000 1.142 112 D HN 0.223 nan 8.370 nan 0.000 0.575 113 L N 0.373 121.570 121.223 -0.044 0.000 2.201 113 L HA -0.012 6.779 4.340 4.085 0.000 0.212 113 L C 1.579 178.418 176.870 -0.052 0.000 1.105 113 L CA 1.694 56.502 54.840 -0.052 0.000 0.775 113 L CB -1.145 40.872 42.059 -0.070 0.000 0.913 113 L HN 0.614 nan 8.230 nan 0.000 0.440 114 N N -0.679 117.988 118.700 -0.056 0.000 2.120 114 N HA -0.224 6.967 4.740 4.085 0.000 0.188 114 N C 1.508 177.003 175.510 -0.024 0.000 1.024 114 N CA 1.442 54.472 53.050 -0.033 0.000 0.852 114 N CB -0.049 38.411 38.487 -0.045 0.000 1.003 114 N HN 0.576 nan 8.380 nan 0.000 0.424 115 N N 0.297 118.974 118.700 -0.039 0.000 2.104 115 N HA -0.144 7.047 4.740 4.085 0.000 0.190 115 N C 1.637 177.140 175.510 -0.012 0.000 1.024 115 N CA 1.013 54.047 53.050 -0.026 0.000 0.853 115 N CB -0.048 38.419 38.487 -0.033 0.000 1.008 115 N HN 0.268 nan 8.380 nan 0.000 0.424 116 I N 0.802 121.363 120.570 -0.016 0.000 2.133 116 I HA -0.228 6.393 4.170 4.085 0.000 0.238 116 I C 2.162 178.265 176.117 -0.023 0.000 1.074 116 I CA 0.923 62.215 61.300 -0.013 0.000 1.342 116 I CB -0.464 37.520 38.000 -0.028 0.000 1.053 116 I HN -0.033 nan 8.210 nan 0.000 0.404 117 V N 1.334 121.228 119.914 -0.034 0.000 2.324 117 V HA -0.357 6.214 4.120 4.085 0.000 0.250 117 V C 3.000 179.090 176.094 -0.008 0.000 1.060 117 V CA 2.663 64.946 62.300 -0.028 0.000 1.042 117 V CB -1.705 30.108 31.823 -0.016 0.000 0.650 117 V HN 0.578 nan 8.190 nan 0.000 0.450 118 K N -1.249 119.153 120.400 0.002 0.000 2.103 118 K HA -0.246 6.525 4.320 4.085 0.000 0.207 118 K C 1.893 178.498 176.600 0.007 0.000 1.048 118 K CA 2.174 58.467 56.287 0.009 0.000 0.930 118 K CB -1.385 31.122 32.500 0.013 0.000 0.716 118 K HN 0.657 nan 8.250 nan 0.000 0.444 119 C N 0.229 119.534 119.300 0.007 0.000 2.926 119 C HA 0.262 7.173 4.460 4.085 0.000 0.272 119 C C 0.428 175.430 174.990 0.020 0.000 1.249 119 C CA 0.045 59.071 59.018 0.013 0.000 1.691 119 C CB -0.754 26.995 27.740 0.015 0.000 1.983 119 C HN 0.818 nan 8.230 nan 0.000 0.615 120 Q N -1.044 118.767 119.800 0.018 0.000 2.426 120 Q HA 0.566 7.358 4.340 4.085 0.000 0.278 120 Q C -1.031 174.979 176.000 0.017 0.000 1.007 120 Q CA -0.604 55.216 55.803 0.028 0.000 0.850 120 Q CB 1.206 29.979 28.738 0.058 0.000 1.427 120 Q HN 0.002 nan 8.270 nan 0.000 0.391 121 K N 2.632 123.047 120.400 0.025 0.000 2.316 121 K HA 0.434 7.206 4.320 4.085 0.000 0.289 121 K C -0.382 176.241 176.600 0.039 0.000 1.070 121 K CA -0.341 55.959 56.287 0.021 0.000 0.928 121 K CB -0.073 32.440 32.500 0.022 0.000 1.039 121 K HN 0.530 nan 8.250 nan 0.000 0.480 122 L N 3.270 124.503 121.223 0.017 0.000 2.380 122 L HA 0.253 7.045 4.340 4.085 0.000 0.273 122 L C 1.522 178.449 176.870 0.094 0.000 1.138 122 L CA -0.801 54.062 54.840 0.038 0.000 0.832 122 L CB 1.106 43.100 42.059 -0.107 0.000 1.124 122 L HN 0.955 nan 8.230 nan 0.000 0.454 123 T N -2.169 112.484 114.554 0.165 0.000 2.802 123 T HA -0.035 6.767 4.350 4.085 0.000 0.305 123 T C 0.767 175.562 174.700 0.159 0.000 1.053 123 T CA -0.421 61.763 62.100 0.140 0.000 1.058 123 T CB 1.119 70.064 68.868 0.128 0.000 0.988 123 T HN 0.676 nan 8.240 nan 0.000 0.539 124 D N -0.177 120.304 120.400 0.136 0.000 2.144 124 D HA -0.129 6.962 4.640 4.085 0.000 0.200 124 D C 1.688 178.090 176.300 0.170 0.000 0.978 124 D CA 1.359 55.457 54.000 0.163 0.000 0.833 124 D CB -0.331 40.560 40.800 0.153 0.000 0.961 124 D HN 0.810 nan 8.370 nan 0.000 0.470 125 D N -1.553 118.936 120.400 0.150 0.000 2.144 125 D HA -0.199 6.892 4.640 4.085 0.000 0.199 125 D C 1.899 178.346 176.300 0.244 0.000 0.984 125 D CA 1.160 55.261 54.000 0.169 0.000 0.834 125 D CB -0.139 40.730 40.800 0.115 0.000 0.955 125 D HN 0.429 nan 8.370 nan 0.000 0.465 126 H N -1.095 118.050 119.070 0.125 0.000 2.321 126 H HA -0.102 6.905 4.556 4.085 0.000 0.300 126 H C 2.040 177.450 175.328 0.137 0.000 1.087 126 H CA 1.455 57.587 56.048 0.139 0.000 1.319 126 H CB 0.209 30.033 29.762 0.102 0.000 1.379 126 H HN 0.047 nan 8.280 nan 0.000 0.501 127 V N 0.918 120.967 119.914 0.224 0.000 2.295 127 V HA -0.300 6.271 4.120 4.085 0.000 0.246 127 V C 2.326 178.557 176.094 0.228 0.000 1.049 127 V CA 1.998 64.398 62.300 0.167 0.000 1.024 127 V CB -0.746 31.186 31.823 0.181 0.000 0.648 127 V HN 0.504 nan 8.190 nan 0.000 0.447 128 Q N -0.958 118.948 119.800 0.177 0.000 2.062 128 Q HA -0.281 6.510 4.340 4.085 0.000 0.209 128 Q C 2.205 178.280 176.000 0.126 0.000 0.996 128 Q CA 2.494 58.338 55.803 0.068 0.000 0.859 128 Q CB -0.378 28.356 28.738 -0.007 0.000 0.920 128 Q HN 0.614 nan 8.270 nan 0.000 0.415 129 F N 0.858 120.674 119.950 -0.223 0.000 2.102 129 F HA -0.153 6.825 4.527 4.086 0.000 0.298 129 F C 1.805 177.514 175.800 -0.152 0.000 1.105 129 F CA 1.230 58.949 58.000 -0.468 0.000 1.239 129 F CB -0.376 38.442 39.000 -0.304 0.000 0.991 129 F HN -0.005 nan 8.300 nan 0.000 0.474 130 L N -0.510 120.691 121.223 -0.037 0.000 2.027 130 L HA -0.244 6.547 4.340 4.085 0.000 0.206 130 L C 2.445 179.242 176.870 -0.123 0.000 1.074 130 L CA 0.787 55.539 54.840 -0.147 0.000 0.745 130 L CB -0.733 41.289 42.059 -0.062 0.000 0.898 130 L HN 0.071 nan 8.230 nan 0.000 0.433 131 I N -0.998 119.586 120.570 0.024 0.000 2.315 131 I HA -0.290 6.331 4.170 4.085 0.000 0.248 131 I C 2.514 178.546 176.117 -0.141 0.000 1.117 131 I CA 1.436 62.771 61.300 0.058 0.000 1.404 131 I CB -1.247 36.940 38.000 0.312 0.000 1.071 131 I HN 0.239 nan 8.210 nan 0.000 0.419 132 Y N 2.275 122.350 120.300 -0.375 0.000 2.114 132 Y HA -0.314 6.688 4.550 4.086 0.000 0.282 132 Y C 2.729 178.374 175.900 -0.424 0.000 1.165 132 Y CA 2.095 59.761 58.100 -0.723 0.000 1.148 132 Y CB -0.339 37.797 38.460 -0.539 0.000 0.972 132 Y HN 0.255 nan 8.280 nan 0.000 0.504 133 Q N -0.340 119.216 119.800 -0.406 0.000 2.123 133 Q HA -0.107 6.684 4.340 4.085 0.000 0.199 133 Q C 2.334 178.130 176.000 -0.340 0.000 0.966 133 Q CA 1.700 57.261 55.803 -0.403 0.000 0.845 133 Q CB -0.111 28.375 28.738 -0.420 0.000 0.907 133 Q HN 0.567 nan 8.270 nan 0.000 0.439 134 I N 0.639 121.035 120.570 -0.289 0.000 2.163 134 I HA -0.316 6.305 4.170 4.085 0.000 0.243 134 I C 2.089 178.041 176.117 -0.275 0.000 1.085 134 I CA 1.264 62.419 61.300 -0.240 0.000 1.347 134 I CB -0.278 37.611 38.000 -0.184 0.000 1.044 134 I HN 0.191 nan 8.210 nan 0.000 0.408 135 L N 0.032 121.058 121.223 -0.328 0.000 2.141 135 L HA -0.153 6.638 4.340 4.085 0.000 0.209 135 L C 2.747 179.412 176.870 -0.342 0.000 1.094 135 L CA 1.018 55.669 54.840 -0.315 0.000 0.763 135 L CB -0.505 41.362 42.059 -0.320 0.000 0.908 135 L HN 0.192 nan 8.230 nan 0.000 0.437 136 R N 0.241 120.467 120.500 -0.457 0.000 2.062 136 R HA -0.129 6.662 4.340 4.085 0.000 0.231 136 R C 2.308 178.469 176.300 -0.232 0.000 1.136 136 R CA 1.504 57.402 56.100 -0.338 0.000 0.948 136 R CB -0.528 29.505 30.300 -0.446 0.000 0.845 136 R HN 0.362 nan 8.270 nan 0.000 0.430 137 G N 1.176 109.826 108.800 -0.250 0.000 2.446 137 G HA2 -0.261 6.150 3.960 4.085 0.000 0.217 137 G HA3 -0.261 6.150 3.960 4.085 0.000 0.217 137 G C 1.477 176.197 174.900 -0.300 0.000 1.168 137 G CA 0.516 45.404 45.100 -0.353 0.000 0.771 137 G HN 0.236 nan 8.290 nan 0.000 0.551 138 L N 0.338 121.390 121.223 -0.286 0.000 2.046 138 L HA -0.088 6.703 4.340 4.085 0.000 0.208 138 L C 2.907 179.554 176.870 -0.372 0.000 1.077 138 L CA 1.907 56.518 54.840 -0.381 0.000 0.747 138 L CB -0.377 41.419 42.059 -0.439 0.000 0.896 138 L HN 0.343 nan 8.230 nan 0.000 0.432 139 K N -0.586 119.676 120.400 -0.231 0.000 2.074 139 K HA -0.307 6.464 4.320 4.085 0.000 0.209 139 K C 2.204 178.779 176.600 -0.042 0.000 1.048 139 K CA 2.145 58.377 56.287 -0.092 0.000 0.926 139 K CB -0.439 32.033 32.500 -0.046 0.000 0.713 139 K HN 0.239 nan 8.250 nan 0.000 0.444 140 Y N 1.103 121.257 120.300 -0.243 0.000 2.163 140 Y HA -0.155 6.846 4.550 4.085 0.000 0.288 140 Y C 1.879 177.709 175.900 -0.118 0.000 1.136 140 Y CA 1.787 59.748 58.100 -0.231 0.000 1.147 140 Y CB -0.119 37.970 38.460 -0.618 0.000 0.987 140 Y HN 0.015 nan 8.280 nan 0.000 0.509 141 I N -0.365 120.177 120.570 -0.046 0.000 2.179 141 I HA -0.383 6.239 4.170 4.085 0.000 0.242 141 I C 2.339 178.485 176.117 0.050 0.000 1.088 141 I CA 1.896 63.186 61.300 -0.018 0.000 1.357 141 I CB -0.684 37.340 38.000 0.040 0.000 1.051 141 I HN 0.354 nan 8.210 nan 0.000 0.409 142 H N 0.004 119.045 119.070 -0.048 0.000 2.387 142 H HA -0.162 6.845 4.556 4.085 0.000 0.299 142 H C 2.519 177.820 175.328 -0.046 0.000 1.099 142 H CA 1.363 57.395 56.048 -0.026 0.000 1.315 142 H CB 0.010 29.769 29.762 -0.005 0.000 1.380 142 H HN 0.409 nan 8.280 nan 0.000 0.513 143 S N 0.606 116.328 115.700 0.037 0.000 2.442 143 S HA -0.045 6.877 4.470 4.085 0.000 0.236 143 S C 1.969 176.539 174.600 -0.051 0.000 1.007 143 S CA 0.661 58.846 58.200 -0.025 0.000 0.965 143 S CB 0.036 63.199 63.200 -0.062 0.000 0.773 143 S HN 0.408 nan 8.310 nan 0.000 0.504 144 A N 0.829 123.599 122.820 -0.084 0.000 2.337 144 A HA 0.305 7.076 4.320 4.085 0.000 0.227 144 A C 0.458 178.073 177.584 0.051 0.000 1.259 144 A CA 0.178 52.198 52.037 -0.028 0.000 0.870 144 A CB -0.381 18.548 19.000 -0.118 0.000 0.927 144 A HN 0.357 nan 8.150 nan 0.000 0.497 145 D N -0.775 119.644 120.400 0.032 0.000 2.837 145 D HA -0.160 6.932 4.640 4.085 0.000 0.230 145 D C -0.284 176.046 176.300 0.051 0.000 1.152 145 D CA 1.070 55.087 54.000 0.028 0.000 0.736 145 D CB -1.345 39.465 40.800 0.017 0.000 1.084 145 D HN 0.577 nan 8.370 nan 0.000 0.429 146 I N 0.633 121.244 120.570 0.068 0.000 2.385 146 I HA 0.315 6.936 4.170 4.085 0.000 0.294 146 I C 0.937 177.133 176.117 0.131 0.000 0.988 146 I CA -0.659 60.692 61.300 0.085 0.000 1.265 146 I CB 1.330 39.361 38.000 0.051 0.000 1.388 146 I HN -0.148 nan 8.210 nan 0.000 0.480 147 I N 4.922 125.561 120.570 0.114 0.000 2.354 147 I HA 0.179 6.800 4.170 4.085 0.000 0.292 147 I C 0.954 177.191 176.117 0.199 0.000 0.989 147 I CA -0.388 61.016 61.300 0.172 0.000 1.188 147 I CB 1.509 39.596 38.000 0.145 0.000 1.342 147 I HN 0.667 nan 8.210 nan 0.000 0.457 148 H N 6.372 125.538 119.070 0.159 0.000 2.299 148 H HA -0.053 6.954 4.556 4.085 0.000 0.302 148 H C 1.146 176.533 175.328 0.098 0.000 1.078 148 H CA 2.235 58.342 56.048 0.098 0.000 1.323 148 H CB 0.276 30.078 29.762 0.066 0.000 1.381 148 H HN 0.614 nan 8.280 nan 0.000 0.498 149 R N -1.893 118.801 120.500 0.323 0.000 3.769 149 R HA -0.196 6.595 4.340 4.085 0.000 0.443 149 R C -0.287 176.156 176.300 0.238 0.000 0.647 149 R CA 1.366 57.602 56.100 0.228 0.000 1.563 149 R CB -1.665 28.751 30.300 0.194 0.000 2.174 149 R HN 0.400 nan 8.270 nan 0.000 0.403 150 D N 0.573 121.242 120.400 0.450 0.000 2.945 150 D HA 0.280 7.372 4.640 4.085 0.000 0.366 150 D C -0.638 175.802 176.300 0.233 0.000 1.352 150 D CA -0.177 54.007 54.000 0.306 0.000 0.810 150 D CB 0.331 41.244 40.800 0.188 0.000 1.170 150 D HN 0.105 nan 8.370 nan 0.000 0.461 151 L N 1.981 123.219 121.223 0.025 0.000 2.410 151 L HA 0.264 7.055 4.340 4.085 0.000 0.273 151 L C 0.382 177.141 176.870 -0.186 0.000 1.144 151 L CA 0.444 55.120 54.840 -0.274 0.000 0.863 151 L CB 0.361 42.261 42.059 -0.265 0.000 1.140 151 L HN 0.162 nan 8.230 nan 0.000 0.463 152 K N 2.453 122.673 120.400 -0.301 0.000 2.625 152 K HA 0.370 7.142 4.320 4.085 0.000 0.284 152 K C -2.819 173.529 176.600 -0.419 0.000 0.984 152 K CA -1.472 54.461 56.287 -0.591 0.000 0.865 152 K CB 1.224 33.436 32.500 -0.480 0.000 1.468 152 K HN -0.066 nan 8.250 nan 0.000 0.407 153 P HA -0.217 nan 4.420 nan 0.000 0.217 153 P C 1.023 178.242 177.300 -0.134 0.000 1.148 153 P CA 1.769 64.734 63.100 -0.225 0.000 0.828 153 P CB 0.090 31.696 31.700 -0.156 0.000 0.783 154 S N -1.980 113.641 115.700 -0.132 0.000 2.515 154 S HA -0.048 6.873 4.470 4.085 0.000 0.231 154 S C 1.369 175.994 174.600 0.043 0.000 0.987 154 S CA 0.779 58.913 58.200 -0.110 0.000 0.936 154 S CB -1.178 61.949 63.200 -0.122 0.000 0.766 154 S HN 0.260 nan 8.310 nan 0.000 0.528 155 N N 0.535 119.295 118.700 0.101 0.000 2.235 155 N HA 0.349 7.540 4.740 4.085 0.000 0.209 155 N C -1.038 174.573 175.510 0.168 0.000 1.122 155 N CA -0.065 53.138 53.050 0.255 0.000 0.845 155 N CB 0.297 38.868 38.487 0.141 0.000 1.004 155 N HN 0.332 nan 8.380 nan 0.000 0.499 156 L N 1.188 122.491 121.223 0.133 0.000 2.372 156 L HA 0.583 7.374 4.340 4.085 0.000 0.273 156 L C -0.490 176.460 176.870 0.133 0.000 0.989 156 L CA -0.787 54.087 54.840 0.056 0.000 0.841 156 L CB 1.637 43.664 42.059 -0.053 0.000 1.225 156 L HN -0.071 nan 8.230 nan 0.000 0.414 157 A N 3.736 126.660 122.820 0.173 0.000 2.310 157 A HA 0.808 7.579 4.320 4.085 0.000 0.299 157 A C -0.409 177.214 177.584 0.064 0.000 1.147 157 A CA -0.394 51.759 52.037 0.193 0.000 0.818 157 A CB 1.141 20.287 19.000 0.242 0.000 1.096 157 A HN 0.423 nan 8.150 nan 0.000 0.495 158 V N 3.837 123.783 119.914 0.053 0.000 2.524 158 V HA 0.253 6.824 4.120 4.085 0.000 0.297 158 V C -0.261 175.858 176.094 0.042 0.000 1.035 158 V CA -1.066 61.248 62.300 0.024 0.000 0.867 158 V CB 1.379 33.212 31.823 0.015 0.000 1.004 158 V HN 1.105 nan 8.190 nan 0.000 0.426 159 N N 3.404 122.125 118.700 0.035 0.000 2.322 159 N HA 0.134 7.325 4.740 4.085 0.000 0.270 159 N C 0.829 176.371 175.510 0.054 0.000 1.286 159 N CA -0.201 52.875 53.050 0.042 0.000 0.948 159 N CB 0.495 38.999 38.487 0.028 0.000 1.164 159 N HN 0.641 nan 8.380 nan 0.000 0.551 160 E N -1.612 118.617 120.200 0.049 0.000 2.338 160 E HA -0.085 6.717 4.350 4.085 0.000 0.197 160 E C -0.143 176.490 176.600 0.055 0.000 1.007 160 E CA 1.188 57.618 56.400 0.050 0.000 0.849 160 E CB -0.281 29.442 29.700 0.039 0.000 0.774 160 E HN 0.539 nan 8.360 nan 0.000 0.506 161 D N -0.225 120.213 120.400 0.063 0.000 2.358 161 D HA 0.106 7.197 4.640 4.085 0.000 0.224 161 D C -0.120 176.274 176.300 0.157 0.000 1.123 161 D CA 0.075 54.125 54.000 0.083 0.000 0.833 161 D CB 0.001 40.845 40.800 0.073 0.000 0.946 161 D HN 0.173 nan 8.370 nan 0.000 0.505 162 C N 0.848 120.235 119.300 0.144 0.000 4.326 162 C HA -0.183 6.728 4.460 4.085 0.000 0.284 162 C C 0.587 175.614 174.990 0.063 0.000 1.419 162 C CA -0.254 58.876 59.018 0.188 0.000 1.920 162 C CB -2.695 25.238 27.740 0.322 0.000 1.306 162 C HN 0.383 nan 8.230 nan 0.000 0.786 163 E N 0.102 120.326 120.200 0.040 0.000 2.259 163 E HA 0.518 7.319 4.350 4.085 0.000 0.281 163 E C -0.079 176.453 176.600 -0.113 0.000 1.037 163 E CA -0.138 56.219 56.400 -0.072 0.000 0.854 163 E CB 0.999 30.701 29.700 0.004 0.000 1.051 163 E HN 0.579 nan 8.360 nan 0.000 0.409 164 L N 3.152 124.257 121.223 -0.197 0.000 2.325 164 L HA 0.452 7.243 4.340 4.085 0.000 0.278 164 L C -0.973 175.828 176.870 -0.115 0.000 1.023 164 L CA -0.507 54.243 54.840 -0.149 0.000 0.811 164 L CB 0.834 42.771 42.059 -0.202 0.000 1.249 164 L HN 0.378 nan 8.230 nan 0.000 0.431 165 K N 5.409 125.767 120.400 -0.071 0.000 2.371 165 K HA 0.527 7.298 4.320 4.085 0.000 0.251 165 K C -1.199 175.364 176.600 -0.062 0.000 0.934 165 K CA -0.713 55.536 56.287 -0.063 0.000 0.798 165 K CB 2.481 34.952 32.500 -0.048 0.000 1.204 165 K HN 0.522 nan 8.250 nan 0.000 0.427 166 I N 4.838 125.368 120.570 -0.068 0.000 2.428 166 I HA 0.276 6.897 4.170 4.085 0.000 0.289 166 I C 0.181 176.274 176.117 -0.040 0.000 1.019 166 I CA -0.346 60.919 61.300 -0.058 0.000 1.351 166 I CB 0.386 38.347 38.000 -0.065 0.000 1.412 166 I HN 0.489 nan 8.210 nan 0.000 0.513 167 L N 2.764 123.966 121.223 -0.035 0.000 2.441 167 L HA 0.763 7.555 4.340 4.085 0.000 0.240 167 L C -1.325 175.552 176.870 0.012 0.000 1.145 167 L CA -0.891 53.893 54.840 -0.093 0.000 1.025 167 L CB 1.573 43.438 42.059 -0.324 0.000 1.585 167 L HN 0.270 nan 8.230 nan 0.000 0.410 168 D N -0.707 119.617 120.400 -0.126 0.000 2.402 168 D HA 0.345 7.436 4.640 4.085 0.000 0.252 168 D C -0.390 175.839 176.300 -0.117 0.000 1.294 168 D CA -0.295 53.665 54.000 -0.067 0.000 0.948 168 D CB 1.268 41.983 40.800 -0.143 0.000 1.202 168 D HN 0.507 nan 8.370 nan 0.000 0.561 169 F N 1.333 121.261 119.950 -0.038 0.000 2.661 169 F HA 0.185 7.159 4.527 4.080 0.000 0.298 169 F C 2.013 177.763 175.800 -0.083 0.000 1.137 169 F CA 0.218 58.189 58.000 -0.048 0.000 1.454 169 F CB 0.179 39.157 39.000 -0.037 0.000 1.103 169 F HN 0.352 nan 8.300 nan 0.000 0.577 170 G N 0.452 109.270 108.800 0.030 0.000 2.353 170 G HA2 0.225 6.636 3.960 4.085 0.000 0.239 170 G HA3 0.225 6.636 3.960 4.085 0.000 0.239 170 G C 0.499 175.291 174.900 -0.180 0.000 1.295 170 G CA -0.175 44.856 45.100 -0.115 0.000 0.884 170 G HN 0.374 nan 8.290 nan 0.000 0.537 171 L N 1.119 122.261 121.223 -0.134 0.000 3.217 171 L HA 0.461 7.253 4.340 4.085 0.000 0.288 171 L C 1.054 177.993 176.870 0.114 0.000 1.202 171 L CA 0.327 55.148 54.840 -0.030 0.000 1.027 171 L CB 0.135 42.224 42.059 0.050 0.000 1.427 171 L HN 0.704 nan 8.230 nan 0.000 0.600 184 A N 2.775 124.936 122.820 -1.098 0.000 2.540 184 A HA 0.429 7.200 4.320 4.085 0.000 0.239 184 A C 1.487 178.839 177.584 -0.386 0.000 1.061 184 A CA 1.061 52.586 52.037 -0.852 0.000 0.758 184 A CB 0.403 18.635 19.000 -1.280 0.000 0.991 184 A HN 0.890 nan 8.150 nan 0.000 0.502 185 T N 1.192 115.664 114.554 -0.137 0.000 2.788 185 T HA -0.184 6.617 4.350 4.085 0.000 0.268 185 T C 2.071 176.838 174.700 0.111 0.000 1.044 185 T CA 1.930 64.067 62.100 0.062 0.000 1.139 185 T CB -0.281 68.612 68.868 0.042 0.000 0.867 185 T HN 0.842 nan 8.240 nan 0.000 0.454 186 R N -0.158 120.340 120.500 -0.004 0.000 2.159 186 R HA -0.132 6.660 4.340 4.085 0.000 0.237 186 R C 1.851 178.253 176.300 0.170 0.000 1.131 186 R CA 1.525 57.651 56.100 0.042 0.000 0.982 186 R CB -0.630 29.705 30.300 0.057 0.000 0.868 186 R HN 0.372 nan 8.270 nan 0.000 0.453 187 W N 0.401 121.684 121.300 -0.027 0.000 2.392 187 W HA -0.083 7.029 4.660 4.088 0.000 0.279 187 W C 0.908 177.200 176.519 -0.378 0.000 1.225 187 W CA 0.477 57.679 57.345 -0.239 0.000 1.233 187 W CB -0.653 28.534 29.460 -0.455 0.000 1.122 187 W HN 0.198 nan 8.180 nan 0.000 0.561 188 Y N -1.058 119.465 120.300 0.372 0.000 2.467 188 Y HA 0.273 7.275 4.550 4.087 0.000 0.250 188 Y C 1.149 177.255 175.900 0.343 0.000 1.155 188 Y CA -0.580 57.713 58.100 0.321 0.000 1.249 188 Y CB -0.241 38.340 38.460 0.200 0.000 1.146 188 Y HN -0.394 nan 8.280 nan 0.000 0.524 189 R N 1.715 122.405 120.500 0.316 0.000 2.390 189 R HA 0.570 7.361 4.340 4.085 0.000 0.291 189 R C 0.062 176.336 176.300 -0.043 0.000 1.070 189 R CA -0.156 56.019 56.100 0.125 0.000 1.014 189 R CB 0.474 30.763 30.300 -0.017 0.000 1.007 189 R HN 0.208 nan 8.270 nan 0.000 0.466 190 A N 6.358 129.045 122.820 -0.223 0.000 2.498 190 A HA 0.196 6.967 4.320 4.085 0.000 0.239 190 A C -1.542 175.626 177.584 -0.692 0.000 1.068 190 A CA -1.135 50.455 52.037 -0.745 0.000 0.766 190 A CB 0.032 18.772 19.000 -0.433 0.000 1.003 190 A HN 0.752 nan 8.150 nan 0.000 0.497 191 P HA -0.224 nan 4.420 nan 0.000 0.218 191 P C 1.116 178.230 177.300 -0.309 0.000 1.148 191 P CA 1.668 64.437 63.100 -0.552 0.000 0.822 191 P CB 0.051 31.394 31.700 -0.597 0.000 0.784 192 E N 0.531 120.546 120.200 -0.309 0.000 2.204 192 E HA -0.123 6.679 4.350 4.085 0.000 0.194 192 E C 2.085 178.651 176.600 -0.057 0.000 0.989 192 E CA 0.866 57.210 56.400 -0.093 0.000 0.824 192 E CB -1.156 28.388 29.700 -0.261 0.000 0.756 192 E HN 0.295 nan 8.360 nan 0.000 0.477 193 I N 0.883 121.301 120.570 -0.254 0.000 2.315 193 I HA -0.212 6.409 4.170 4.085 0.000 0.248 193 I C 2.667 178.734 176.117 -0.083 0.000 1.117 193 I CA 1.189 62.338 61.300 -0.251 0.000 1.404 193 I CB -0.280 37.470 38.000 -0.417 0.000 1.071 193 I HN 0.049 nan 8.210 nan 0.000 0.419 194 M N -0.494 119.026 119.600 -0.133 0.000 2.562 194 M HA -0.062 6.870 4.480 4.085 0.000 0.257 194 M C 1.470 177.788 176.300 0.029 0.000 1.099 194 M CA 0.847 56.100 55.300 -0.080 0.000 1.099 194 M CB 0.017 32.442 32.600 -0.292 0.000 1.427 194 M HN 0.179 nan 8.290 nan 0.000 0.489 195 L N 0.370 121.610 121.223 0.028 0.000 2.591 195 L HA 0.096 6.887 4.340 4.085 0.000 0.228 195 L C 0.633 177.529 176.870 0.044 0.000 1.133 195 L CA 0.607 55.480 54.840 0.054 0.000 0.880 195 L CB -1.006 41.131 42.059 0.130 0.000 1.033 195 L HN 0.392 nan 8.230 nan 0.000 0.450 196 N N -1.095 117.654 118.700 0.081 0.000 2.754 196 N HA -0.269 6.923 4.740 4.085 0.000 0.248 196 N C -0.546 175.016 175.510 0.088 0.000 1.093 196 N CA 0.188 53.287 53.050 0.083 0.000 0.699 196 N CB -1.138 37.364 38.487 0.025 0.000 1.016 196 N HN 0.301 nan 8.380 nan 0.000 0.552 197 W N 0.784 122.068 121.300 -0.027 0.000 2.469 197 W HA 0.139 7.250 4.660 4.085 0.000 0.321 197 W C 1.232 177.695 176.519 -0.093 0.000 1.415 197 W CA -0.132 57.151 57.345 -0.103 0.000 1.308 197 W CB -0.095 29.294 29.460 -0.119 0.000 1.368 197 W HN 0.322 nan 8.180 nan 0.000 0.546 198 M N 3.825 123.425 119.600 0.001 0.000 2.619 198 M HA -0.160 6.772 4.480 4.085 0.000 0.251 198 M C 0.309 176.641 176.300 0.053 0.000 1.106 198 M CA 1.091 56.408 55.300 0.027 0.000 1.086 198 M CB -0.215 32.388 32.600 0.006 0.000 1.465 198 M HN 0.336 nan 8.290 nan 0.000 0.506 199 H N -2.825 116.375 119.070 0.216 0.000 2.716 199 H HA 0.277 7.284 4.556 4.085 0.000 0.230 199 H C -0.732 174.628 175.328 0.054 0.000 1.401 199 H CA -1.275 54.814 56.048 0.069 0.000 1.168 199 H CB -1.402 28.419 29.762 0.097 0.000 1.935 199 H HN 0.248 nan 8.280 nan 0.000 0.538 200 Y N 0.321 120.673 120.300 0.088 0.000 2.281 200 Y HA 0.473 7.474 4.550 4.085 0.000 0.337 200 Y C 0.031 175.937 175.900 0.010 0.000 1.304 200 Y CA -0.948 57.150 58.100 -0.003 0.000 1.465 200 Y CB 0.611 39.040 38.460 -0.052 0.000 1.350 200 Y HN 0.490 nan 8.280 nan 0.000 0.575 201 N N -0.959 117.882 118.700 0.236 0.000 3.167 201 N HA 0.196 7.387 4.740 4.085 0.000 0.323 201 N C 0.053 175.615 175.510 0.085 0.000 1.478 201 N CA -0.812 52.297 53.050 0.099 0.000 0.753 201 N CB 0.520 39.020 38.487 0.022 0.000 1.721 201 N HN 0.766 nan 8.380 nan 0.000 0.618 202 Q N -0.904 118.856 119.800 -0.067 0.000 2.234 202 Q HA -0.134 6.658 4.340 4.085 0.000 0.206 202 Q C 1.105 177.054 176.000 -0.084 0.000 0.980 202 Q CA 2.192 57.839 55.803 -0.259 0.000 0.869 202 Q CB -0.543 27.805 28.738 -0.650 0.000 0.912 202 Q HN 0.884 nan 8.270 nan 0.000 0.436 203 T N -1.706 112.845 114.554 -0.005 0.000 3.025 203 T HA -0.091 6.710 4.350 4.085 0.000 0.270 203 T C 1.897 176.667 174.700 0.116 0.000 1.126 203 T CA 0.984 63.128 62.100 0.073 0.000 1.105 203 T CB -0.604 68.289 68.868 0.042 0.000 0.884 203 T HN 0.273 nan 8.240 nan 0.000 0.522 204 V N 0.044 120.007 119.914 0.081 0.000 2.490 204 V HA -0.116 6.456 4.120 4.085 0.000 0.250 204 V C 2.037 178.236 176.094 0.175 0.000 1.061 204 V CA 1.986 64.323 62.300 0.061 0.000 1.064 204 V CB -0.763 30.997 31.823 -0.104 0.000 0.670 204 V HN 0.263 nan 8.190 nan 0.000 0.461 205 D N 0.337 120.865 120.400 0.213 0.000 2.234 205 D HA 0.019 7.111 4.640 4.085 0.000 0.205 205 D C 2.162 178.577 176.300 0.192 0.000 0.962 205 D CA 1.057 55.192 54.000 0.225 0.000 0.855 205 D CB 0.001 40.990 40.800 0.315 0.000 0.951 205 D HN 0.421 nan 8.370 nan 0.000 0.500 206 I N 0.342 121.045 120.570 0.221 0.000 2.315 206 I HA -0.193 6.428 4.170 4.085 0.000 0.248 206 I C 2.354 178.575 176.117 0.175 0.000 1.117 206 I CA 0.607 62.008 61.300 0.167 0.000 1.404 206 I CB -0.913 37.186 38.000 0.165 0.000 1.071 206 I HN 0.263 nan 8.210 nan 0.000 0.419 207 W N 2.214 123.556 121.300 0.072 0.000 2.317 207 W HA -0.293 6.818 4.660 4.084 0.000 0.318 207 W C 2.574 179.161 176.519 0.114 0.000 1.227 207 W CA 2.183 59.579 57.345 0.086 0.000 1.269 207 W CB -0.325 29.169 29.460 0.057 0.000 1.155 207 W HN 0.108 nan 8.180 nan 0.000 0.484 208 S N 0.725 116.622 115.700 0.328 0.000 2.370 208 S HA -0.211 6.710 4.470 4.085 0.000 0.226 208 S C 1.792 176.454 174.600 0.104 0.000 1.033 208 S CA 1.853 60.207 58.200 0.257 0.000 1.011 208 S CB -0.897 62.432 63.200 0.215 0.000 0.852 208 S HN 0.164 nan 8.310 nan 0.000 0.457 209 V N 1.780 121.718 119.914 0.040 0.000 2.407 209 V HA -0.152 6.420 4.120 4.085 0.000 0.248 209 V C 2.643 178.707 176.094 -0.051 0.000 1.055 209 V CA 1.878 64.169 62.300 -0.016 0.000 1.049 209 V CB -1.581 30.229 31.823 -0.022 0.000 0.662 209 V HN 0.595 nan 8.190 nan 0.000 0.455 210 G N -1.098 107.640 108.800 -0.104 0.000 2.440 210 G HA2 -0.276 6.136 3.960 4.085 0.000 0.218 210 G HA3 -0.276 6.136 3.960 4.085 0.000 0.218 210 G C 1.727 176.489 174.900 -0.230 0.000 1.154 210 G CA 1.367 46.347 45.100 -0.200 0.000 0.767 210 G HN 0.542 nan 8.290 nan 0.000 0.552 211 C N 0.228 119.412 119.300 -0.193 0.000 2.429 211 C HA 0.069 6.980 4.460 4.085 0.000 0.277 211 C C 2.847 177.860 174.990 0.038 0.000 1.262 211 C CA 0.452 59.413 59.018 -0.095 0.000 1.733 211 C CB -0.970 26.824 27.740 0.090 0.000 2.010 211 C HN 0.475 nan 8.230 nan 0.000 0.483 212 I N 0.411 121.048 120.570 0.111 0.000 2.179 212 I HA -0.280 6.342 4.170 4.085 0.000 0.242 212 I C 2.666 178.764 176.117 -0.031 0.000 1.088 212 I CA 1.706 63.045 61.300 0.064 0.000 1.357 212 I CB -0.456 37.529 38.000 -0.024 0.000 1.051 212 I HN 0.359 nan 8.210 nan 0.000 0.409 213 M N 0.723 120.277 119.600 -0.076 0.000 2.080 213 M HA -0.248 6.684 4.480 4.085 0.000 0.260 213 M C 2.462 178.642 176.300 -0.200 0.000 1.068 213 M CA 2.269 57.503 55.300 -0.110 0.000 1.109 213 M CB -0.165 32.366 32.600 -0.116 0.000 1.342 213 M HN 0.281 nan 8.290 nan 0.000 0.405 214 A N 0.150 122.794 122.820 -0.294 0.000 1.892 214 A HA -0.293 6.478 4.320 4.085 0.000 0.218 214 A C 1.942 179.410 177.584 -0.193 0.000 1.188 214 A CA 2.295 54.088 52.037 -0.407 0.000 0.631 214 A CB -1.097 17.647 19.000 -0.427 0.000 0.822 214 A HN 0.756 nan 8.150 nan 0.000 0.447 215 E N -0.224 119.908 120.200 -0.114 0.000 2.110 215 E HA -0.145 6.656 4.350 4.085 0.000 0.193 215 E C 1.887 178.459 176.600 -0.047 0.000 0.988 215 E CA 1.000 57.369 56.400 -0.051 0.000 0.804 215 E CB -0.213 29.503 29.700 0.026 0.000 0.745 215 E HN 0.645 nan 8.360 nan 0.000 0.458 216 L N 0.427 121.613 121.223 -0.061 0.000 2.141 216 L HA -0.153 6.639 4.340 4.085 0.000 0.209 216 L C 2.440 179.278 176.870 -0.053 0.000 1.094 216 L CA 0.713 55.517 54.840 -0.060 0.000 0.763 216 L CB -0.311 41.712 42.059 -0.061 0.000 0.908 216 L HN 0.278 nan 8.230 nan 0.000 0.437 217 L N -0.705 120.472 121.223 -0.076 0.000 2.156 217 L HA -0.112 6.679 4.340 4.085 0.000 0.208 217 L C 2.588 179.448 176.870 -0.016 0.000 1.095 217 L CA 1.671 56.475 54.840 -0.059 0.000 0.770 217 L CB -0.670 41.305 42.059 -0.141 0.000 0.914 217 L HN 0.398 nan 8.230 nan 0.000 0.439 218 T N -4.877 109.671 114.554 -0.011 0.000 3.023 218 T HA 0.267 7.068 4.350 4.085 0.000 0.249 218 T C 1.502 176.195 174.700 -0.011 0.000 1.050 218 T CA 0.534 62.643 62.100 0.015 0.000 1.088 218 T CB 0.758 69.649 68.868 0.039 0.000 0.946 218 T HN 0.375 nan 8.240 nan 0.000 0.480 219 G N 2.429 111.217 108.800 -0.021 0.000 2.157 219 G HA2 -0.228 6.184 3.960 4.085 0.000 0.248 219 G HA3 -0.228 6.184 3.960 4.085 0.000 0.248 219 G C 0.053 174.936 174.900 -0.027 0.000 0.979 219 G CA 0.144 45.231 45.100 -0.021 0.000 0.650 219 G HN 1.017 nan 8.290 nan 0.000 0.529 220 R N -1.042 119.432 120.500 -0.044 0.000 2.707 220 R HA 0.663 7.455 4.340 4.085 0.000 0.272 220 R C -0.379 175.856 176.300 -0.108 0.000 1.011 220 R CA -0.352 55.706 56.100 -0.071 0.000 0.893 220 R CB 0.399 30.645 30.300 -0.089 0.000 1.233 220 R HN 0.047 nan 8.270 nan 0.000 0.464 221 T N 2.844 117.303 114.554 -0.159 0.000 2.908 221 T HA -0.021 6.780 4.350 4.085 0.000 0.301 221 T C 1.230 175.735 174.700 -0.326 0.000 1.019 221 T CA -0.229 61.720 62.100 -0.252 0.000 1.152 221 T CB 0.526 69.080 68.868 -0.523 0.000 0.966 221 T HN 0.512 nan 8.240 nan 0.000 0.540 222 L N 3.017 124.015 121.223 -0.374 0.000 2.005 222 L HA 0.217 7.008 4.340 4.085 0.000 0.207 222 L C 0.427 176.891 176.870 -0.676 0.000 1.072 222 L CA 1.686 56.171 54.840 -0.592 0.000 0.744 222 L CB -0.218 41.351 42.059 -0.816 0.000 0.895 222 L HN 0.707 nan 8.230 nan 0.000 0.433 223 F N 1.115 120.909 119.950 -0.260 0.000 2.564 223 F HA 0.369 7.347 4.527 4.085 0.000 0.361 223 F C -2.044 173.480 175.800 -0.460 0.000 1.161 223 F CA -1.717 56.139 58.000 -0.240 0.000 1.198 223 F CB 0.674 39.628 39.000 -0.077 0.000 1.424 223 F HN 0.019 nan 8.300 nan 0.000 0.517 224 P HA 0.129 nan 4.420 nan 0.000 0.231 224 P C 0.444 177.489 177.300 -0.426 0.000 1.811 224 P CA 0.194 62.587 63.100 -1.178 0.000 1.051 224 P CB 0.405 31.480 31.700 -1.041 0.000 1.951 225 G N 1.298 110.074 108.800 -0.041 0.000 2.442 225 G HA2 0.236 6.648 3.960 4.085 0.000 0.249 225 G HA3 0.236 6.648 3.960 4.085 0.000 0.249 225 G C 1.157 176.258 174.900 0.335 0.000 1.263 225 G CA -0.209 44.996 45.100 0.174 0.000 0.846 225 G HN 0.325 nan 8.290 nan 0.000 0.555 226 T N -1.546 113.136 114.554 0.213 0.000 3.088 226 T HA 0.162 6.963 4.350 4.085 0.000 0.259 226 T C 0.476 175.281 174.700 0.174 0.000 1.122 226 T CA 0.968 63.190 62.100 0.204 0.000 1.095 226 T CB -0.224 68.723 68.868 0.131 0.000 0.930 226 T HN 0.719 nan 8.240 nan 0.000 0.508 227 D N -1.790 118.716 120.400 0.178 0.000 2.851 227 D HA 0.191 7.282 4.640 4.085 0.000 0.339 227 D C 0.415 176.862 176.300 0.245 0.000 1.347 227 D CA -0.904 53.205 54.000 0.182 0.000 0.888 227 D CB -0.009 40.855 40.800 0.107 0.000 1.431 227 D HN 0.025 nan 8.370 nan 0.000 0.509 228 H N -0.887 118.208 119.070 0.042 0.000 2.428 228 H HA 0.018 7.024 4.556 4.085 0.000 0.296 228 H C 1.363 176.703 175.328 0.019 0.000 1.062 228 H CA 0.662 56.726 56.048 0.027 0.000 1.350 228 H CB 0.287 30.055 29.762 0.009 0.000 1.403 228 H HN 0.236 nan 8.280 nan 0.000 0.533 229 I N 0.841 121.500 120.570 0.149 0.000 2.163 229 I HA -0.214 6.407 4.170 4.085 0.000 0.240 229 I C 2.206 178.362 176.117 0.066 0.000 1.081 229 I CA 1.198 62.552 61.300 0.089 0.000 1.353 229 I CB -0.990 37.056 38.000 0.077 0.000 1.054 229 I HN 0.226 nan 8.210 nan 0.000 0.407 230 D N 0.592 121.036 120.400 0.074 0.000 2.104 230 D HA -0.268 6.823 4.640 4.085 0.000 0.194 230 D C 2.167 178.493 176.300 0.044 0.000 0.994 230 D CA 1.494 55.531 54.000 0.061 0.000 0.830 230 D CB 0.048 40.895 40.800 0.079 0.000 0.959 230 D HN 0.150 nan 8.370 nan 0.000 0.452 231 Q N -0.006 119.829 119.800 0.058 0.000 2.045 231 Q HA -0.142 6.649 4.340 4.085 0.000 0.206 231 Q C 2.264 178.219 176.000 -0.075 0.000 0.991 231 Q CA 1.565 57.380 55.803 0.020 0.000 0.851 231 Q CB -0.547 28.202 28.738 0.019 0.000 0.911 231 Q HN 0.434 nan 8.270 nan 0.000 0.418 232 L N -0.033 121.151 121.223 -0.065 0.000 2.046 232 L HA -0.215 6.576 4.340 4.085 0.000 0.208 232 L C 2.382 179.207 176.870 -0.076 0.000 1.077 232 L CA 1.576 56.361 54.840 -0.093 0.000 0.747 232 L CB -0.465 41.569 42.059 -0.041 0.000 0.896 232 L HN 0.211 nan 8.230 nan 0.000 0.432 233 K N 0.195 120.579 120.400 -0.027 0.000 2.020 233 K HA -0.204 6.567 4.320 4.085 0.000 0.212 233 K C 2.083 178.667 176.600 -0.027 0.000 1.050 233 K CA 1.350 57.629 56.287 -0.013 0.000 0.929 233 K CB -0.479 32.027 32.500 0.010 0.000 0.714 233 K HN 0.270 nan 8.250 nan 0.000 0.443 234 L N 0.890 122.096 121.223 -0.028 0.000 2.083 234 L HA -0.188 6.603 4.340 4.085 0.000 0.209 234 L C 2.502 179.326 176.870 -0.076 0.000 1.083 234 L CA 1.086 55.937 54.840 0.020 0.000 0.752 234 L CB -0.459 41.660 42.059 0.101 0.000 0.899 234 L HN 0.191 nan 8.230 nan 0.000 0.433 235 I N -0.282 120.043 120.570 -0.408 0.000 2.179 235 I HA -0.312 6.309 4.170 4.085 0.000 0.242 235 I C 2.393 178.404 176.117 -0.175 0.000 1.088 235 I CA 1.318 62.188 61.300 -0.715 0.000 1.357 235 I CB -0.175 37.479 38.000 -0.578 0.000 1.051 235 I HN 0.215 nan 8.210 nan 0.000 0.409 236 L N 0.057 121.228 121.223 -0.087 0.000 2.201 236 L HA -0.159 6.632 4.340 4.085 0.000 0.212 236 L C 2.635 179.527 176.870 0.037 0.000 1.105 236 L CA 1.099 55.938 54.840 -0.001 0.000 0.775 236 L CB -0.635 41.421 42.059 -0.006 0.000 0.913 236 L HN 0.212 nan 8.230 nan 0.000 0.440 237 R N -0.257 120.264 120.500 0.035 0.000 2.127 237 R HA -0.188 6.603 4.340 4.085 0.000 0.238 237 R C 2.117 178.464 176.300 0.078 0.000 1.134 237 R CA 1.208 57.338 56.100 0.049 0.000 0.975 237 R CB -0.243 30.083 30.300 0.043 0.000 0.865 237 R HN 0.218 nan 8.270 nan 0.000 0.447 238 L N 0.002 121.310 121.223 0.141 0.000 2.130 238 L HA -0.036 6.755 4.340 4.085 0.000 0.200 238 L C 1.979 178.991 176.870 0.236 0.000 1.075 238 L CA 1.175 56.111 54.840 0.159 0.000 0.768 238 L CB 0.035 42.240 42.059 0.243 0.000 0.933 238 L HN 0.024 nan 8.230 nan 0.000 0.451 239 V N -2.201 117.870 119.914 0.262 0.000 3.506 239 V HA 0.549 7.120 4.120 4.085 0.000 0.263 239 V C 0.954 177.162 176.094 0.190 0.000 1.203 239 V CA 0.238 62.724 62.300 0.310 0.000 1.133 239 V CB -1.178 30.864 31.823 0.366 0.000 0.802 239 V HN 0.645 nan 8.190 nan 0.000 0.459 240 G N 1.082 109.960 108.800 0.130 0.000 2.692 240 G HA2 -0.023 6.388 3.960 4.085 0.000 0.686 240 G HA3 -0.023 6.388 3.960 4.085 0.000 0.686 240 G C -0.223 174.714 174.900 0.062 0.000 1.243 240 G CA -0.243 44.907 45.100 0.084 0.000 0.782 240 G HN 1.474 nan 8.290 nan 0.000 0.625 241 T N 0.526 115.104 114.554 0.039 0.000 2.940 241 T HA 0.511 7.312 4.350 4.085 0.000 0.309 241 T C -1.668 173.055 174.700 0.037 0.000 1.056 241 T CA -0.394 61.723 62.100 0.029 0.000 1.137 241 T CB 0.866 69.740 68.868 0.011 0.000 0.976 241 T HN 0.570 nan 8.240 nan 0.000 0.547 242 P HA 0.150 nan 4.420 nan 0.000 0.263 242 P C 0.828 178.153 177.300 0.043 0.000 1.162 242 P CA 0.328 63.457 63.100 0.048 0.000 0.758 242 P CB -0.041 31.694 31.700 0.058 0.000 0.773 243 G N 1.816 110.643 108.800 0.044 0.000 2.653 243 G HA2 0.303 6.714 3.960 4.085 0.000 0.265 243 G HA3 0.303 6.714 3.960 4.085 0.000 0.265 243 G C 1.154 176.077 174.900 0.038 0.000 1.237 243 G CA 0.053 45.176 45.100 0.038 0.000 0.946 243 G HN 0.501 nan 8.290 nan 0.000 0.522 244 A N -1.082 121.757 122.820 0.033 0.000 1.898 244 A HA -0.013 6.758 4.320 4.085 0.000 0.216 244 A C 2.110 179.718 177.584 0.039 0.000 1.181 244 A CA 1.886 53.942 52.037 0.033 0.000 0.620 244 A CB -0.533 18.482 19.000 0.026 0.000 0.819 244 A HN 0.679 nan 8.150 nan 0.000 0.442 245 E N -0.619 119.604 120.200 0.037 0.000 2.065 245 E HA -0.237 6.564 4.350 4.085 0.000 0.201 245 E C 1.963 178.596 176.600 0.054 0.000 1.016 245 E CA 1.738 58.162 56.400 0.041 0.000 0.818 245 E CB -0.290 29.430 29.700 0.035 0.000 0.749 245 E HN 0.471 nan 8.360 nan 0.000 0.453 246 L N 0.918 122.175 121.223 0.058 0.000 2.072 246 L HA -0.091 6.700 4.340 4.085 0.000 0.205 246 L C 2.347 179.279 176.870 0.103 0.000 1.079 246 L CA 1.246 56.132 54.840 0.077 0.000 0.752 246 L CB -0.627 41.472 42.059 0.066 0.000 0.906 246 L HN 0.119 nan 8.230 nan 0.000 0.436 247 L N -0.539 120.733 121.223 0.082 0.000 2.129 247 L HA -0.281 6.510 4.340 4.085 0.000 0.212 247 L C 2.466 179.383 176.870 0.078 0.000 1.087 247 L CA 1.473 56.360 54.840 0.079 0.000 0.757 247 L CB -0.465 41.627 42.059 0.055 0.000 0.896 247 L HN 0.289 nan 8.230 nan 0.000 0.434 248 K N -0.145 120.298 120.400 0.071 0.000 2.283 248 K HA -0.141 6.631 4.320 4.085 0.000 0.202 248 K C 1.779 178.432 176.600 0.089 0.000 1.048 248 K CA 0.897 57.224 56.287 0.066 0.000 0.948 248 K CB 0.038 32.570 32.500 0.054 0.000 0.742 248 K HN 0.299 nan 8.250 nan 0.000 0.458 249 K N 0.412 120.889 120.400 0.128 0.000 2.459 249 K HA 0.083 6.855 4.320 4.085 0.000 0.193 249 K C 0.208 176.950 176.600 0.237 0.000 1.030 249 K CA 0.394 56.797 56.287 0.192 0.000 1.026 249 K CB 0.257 32.894 32.500 0.228 0.000 0.809 249 K HN 0.115 nan 8.250 nan 0.000 0.504 250 I N 1.175 121.837 120.570 0.153 0.000 2.307 250 I HA 0.027 6.649 4.170 4.085 0.000 0.289 250 I C 0.618 176.739 176.117 0.007 0.000 1.021 250 I CA -0.097 61.228 61.300 0.042 0.000 1.224 250 I CB 1.814 39.827 38.000 0.022 0.000 1.376 250 I HN -0.086 nan 8.210 nan 0.000 0.470 251 S N 2.669 118.353 115.700 -0.027 0.000 2.593 251 S HA 0.004 6.926 4.470 4.085 0.000 0.217 251 S C 0.801 175.379 174.600 -0.037 0.000 0.966 251 S CA 0.023 58.214 58.200 -0.016 0.000 0.914 251 S CB 0.018 63.215 63.200 -0.005 0.000 0.776 251 S HN 0.675 nan 8.310 nan 0.000 0.523 252 S N 1.438 117.099 115.700 -0.065 0.000 2.439 252 S HA 0.212 7.133 4.470 4.085 0.000 0.282 252 S C 1.015 175.598 174.600 -0.029 0.000 1.170 252 S CA -0.576 57.588 58.200 -0.061 0.000 1.054 252 S CB 1.144 64.285 63.200 -0.098 0.000 0.956 252 S HN 0.416 nan 8.310 nan 0.000 0.490 253 E N 4.341 124.531 120.200 -0.018 0.000 2.031 253 E HA -0.149 6.652 4.350 4.085 0.000 0.193 253 E C 1.998 178.604 176.600 0.009 0.000 0.994 253 E CA 2.188 58.587 56.400 -0.001 0.000 0.800 253 E CB -0.380 29.319 29.700 -0.001 0.000 0.752 253 E HN 0.789 nan 8.360 nan 0.000 0.447 254 S N 0.313 116.014 115.700 0.001 0.000 2.383 254 S HA -0.197 6.724 4.470 4.085 0.000 0.229 254 S C 2.214 176.837 174.600 0.038 0.000 1.030 254 S CA 1.273 59.481 58.200 0.013 0.000 1.002 254 S CB -0.719 62.471 63.200 -0.016 0.000 0.829 254 S HN 0.423 nan 8.310 nan 0.000 0.467 255 A N 2.684 125.509 122.820 0.007 0.000 1.841 255 A HA -0.026 6.745 4.320 4.085 0.000 0.214 255 A C 2.396 180.033 177.584 0.089 0.000 1.195 255 A CA 1.359 53.415 52.037 0.031 0.000 0.611 255 A CB -0.770 18.208 19.000 -0.037 0.000 0.835 255 A HN 0.535 nan 8.150 nan 0.000 0.443 256 R N -0.239 120.291 120.500 0.049 0.000 2.133 256 R HA -0.231 6.560 4.340 4.085 0.000 0.245 256 R C 2.063 178.397 176.300 0.056 0.000 1.137 256 R CA 2.146 58.276 56.100 0.050 0.000 0.947 256 R CB -0.708 29.611 30.300 0.032 0.000 0.865 256 R HN 0.730 nan 8.270 nan 0.000 0.437 257 N N -0.686 118.050 118.700 0.060 0.000 2.166 257 N HA -0.207 6.985 4.740 4.085 0.000 0.186 257 N C 1.714 177.264 175.510 0.066 0.000 1.019 257 N CA 0.958 54.039 53.050 0.051 0.000 0.856 257 N CB -0.202 38.313 38.487 0.048 0.000 0.993 257 N HN 0.247 nan 8.380 nan 0.000 0.426 258 Y N 1.875 122.169 120.300 -0.009 0.000 2.070 258 Y HA -0.220 6.781 4.550 4.086 0.000 0.280 258 Y C 2.076 177.974 175.900 -0.004 0.000 1.148 258 Y CA 1.543 59.638 58.100 -0.008 0.000 1.125 258 Y CB -0.210 38.242 38.460 -0.013 0.000 0.975 258 Y HN -0.023 nan 8.280 nan 0.000 0.492 259 I N 0.283 120.875 120.570 0.037 0.000 2.208 259 I HA -0.376 6.245 4.170 4.085 0.000 0.245 259 I C 2.364 178.429 176.117 -0.088 0.000 1.097 259 I CA 1.692 62.969 61.300 -0.038 0.000 1.363 259 I CB -0.556 37.474 38.000 0.049 0.000 1.051 259 I HN 0.370 nan 8.210 nan 0.000 0.413 260 Q N 0.149 119.919 119.800 -0.050 0.000 2.226 260 Q HA -0.168 6.623 4.340 4.085 0.000 0.204 260 Q C 2.252 178.206 176.000 -0.077 0.000 0.975 260 Q CA 1.763 57.539 55.803 -0.045 0.000 0.866 260 Q CB -0.139 28.589 28.738 -0.016 0.000 0.915 260 Q HN 0.624 nan 8.270 nan 0.000 0.440 261 S N -0.645 114.978 115.700 -0.129 0.000 2.558 261 S HA 0.045 6.966 4.470 4.085 0.000 0.217 261 S C 0.605 175.094 174.600 -0.184 0.000 0.975 261 S CA -0.284 57.831 58.200 -0.143 0.000 0.912 261 S CB 0.095 63.204 63.200 -0.151 0.000 0.776 261 S HN 0.022 nan 8.310 nan 0.000 0.526 262 L N 2.683 123.773 121.223 -0.222 0.000 2.464 262 L HA 0.312 7.103 4.340 4.085 0.000 0.264 262 L C 0.732 177.542 176.870 -0.099 0.000 1.199 262 L CA 0.491 55.221 54.840 -0.184 0.000 0.818 262 L CB 0.016 41.965 42.059 -0.184 0.000 1.102 262 L HN 0.074 nan 8.230 nan 0.000 0.473 263 T N 3.013 117.523 114.554 -0.073 0.000 2.829 263 T HA 0.045 6.846 4.350 4.085 0.000 0.293 263 T C 0.152 174.831 174.700 -0.036 0.000 0.970 263 T CA -0.453 61.620 62.100 -0.045 0.000 1.168 263 T CB -0.144 68.704 68.868 -0.033 0.000 0.911 263 T HN 0.266 nan 8.240 nan 0.000 0.535 264 Q N 3.502 123.286 119.800 -0.026 0.000 2.289 264 Q HA 0.191 6.983 4.340 4.085 0.000 0.273 264 Q C -0.030 175.967 176.000 -0.004 0.000 1.029 264 Q CA 0.229 56.023 55.803 -0.014 0.000 0.896 264 Q CB 0.494 29.227 28.738 -0.009 0.000 1.182 264 Q HN 0.518 nan 8.270 nan 0.000 0.385 265 M N 5.068 124.670 119.600 0.004 0.000 2.180 265 M HA 0.384 7.315 4.480 4.085 0.000 0.350 265 M C -2.129 174.187 176.300 0.027 0.000 1.125 265 M CA -2.463 52.846 55.300 0.014 0.000 1.031 265 M CB 0.956 33.566 32.600 0.018 0.000 1.623 265 M HN 0.224 nan 8.290 nan 0.000 0.451 266 P HA 0.164 nan 4.420 nan 0.000 0.274 266 P C -0.502 176.834 177.300 0.060 0.000 1.237 266 P CA -0.455 62.667 63.100 0.037 0.000 0.793 266 P CB 0.979 32.697 31.700 0.029 0.000 0.977 267 K N 2.230 122.673 120.400 0.072 0.000 2.447 267 K HA 0.099 6.870 4.320 4.085 0.000 0.281 267 K C 0.262 176.931 176.600 0.115 0.000 1.031 267 K CA -0.132 56.222 56.287 0.111 0.000 1.019 267 K CB 0.128 32.685 32.500 0.096 0.000 0.918 267 K HN 0.373 nan 8.250 nan 0.000 0.476 268 M N 2.986 122.680 119.600 0.157 0.000 2.242 268 M HA 0.038 6.970 4.480 4.085 0.000 0.344 268 M C 0.288 176.727 176.300 0.231 0.000 1.140 268 M CA -0.050 55.333 55.300 0.138 0.000 1.160 268 M CB 0.195 32.842 32.600 0.079 0.000 1.491 268 M HN 0.558 nan 8.290 nan 0.000 0.459 269 N N 1.174 119.967 118.700 0.155 0.000 2.420 269 N HA 0.132 7.323 4.740 4.085 0.000 0.262 269 N C 0.387 176.064 175.510 0.277 0.000 1.144 269 N CA -0.147 53.002 53.050 0.165 0.000 0.952 269 N CB 0.535 39.071 38.487 0.080 0.000 1.081 269 N HN 0.488 nan 8.380 nan 0.000 0.480 270 F N 2.260 122.235 119.950 0.042 0.000 2.269 270 F HA -0.160 6.819 4.527 4.085 0.000 0.301 270 F C 2.415 178.283 175.800 0.114 0.000 1.082 270 F CA 0.206 58.268 58.000 0.103 0.000 1.360 270 F CB 0.095 39.227 39.000 0.220 0.000 1.041 270 F HN 0.653 nan 8.300 nan 0.000 0.512 271 A N 0.291 123.266 122.820 0.259 0.000 2.019 271 A HA -0.192 6.579 4.320 4.085 0.000 0.219 271 A C 1.659 179.295 177.584 0.088 0.000 1.164 271 A CA 1.677 53.805 52.037 0.152 0.000 0.644 271 A CB -0.525 18.529 19.000 0.090 0.000 0.805 271 A HN 0.301 nan 8.150 nan 0.000 0.449 272 N N -0.740 117.996 118.700 0.060 0.000 2.422 272 N HA 0.046 7.237 4.740 4.085 0.000 0.181 272 N C 1.306 176.769 175.510 -0.078 0.000 1.080 272 N CA 0.923 53.973 53.050 -0.001 0.000 0.893 272 N CB 0.245 38.733 38.487 0.001 0.000 0.973 272 N HN 0.295 nan 8.380 nan 0.000 0.456 273 V N -0.474 119.347 119.914 -0.156 0.000 2.492 273 V HA 0.125 6.697 4.120 4.085 0.000 0.241 273 V C 0.180 175.973 176.094 -0.501 0.000 1.041 273 V CA 0.744 62.778 62.300 -0.443 0.000 1.057 273 V CB -0.193 31.166 31.823 -0.773 0.000 0.711 273 V HN 0.031 nan 8.190 nan 0.000 0.468 274 F N 1.182 121.085 119.950 -0.079 0.000 2.425 274 F HA 0.461 7.439 4.527 4.086 0.000 0.354 274 F C 0.248 176.015 175.800 -0.056 0.000 1.162 274 F CA -0.279 57.667 58.000 -0.090 0.000 1.250 274 F CB -0.314 38.621 39.000 -0.108 0.000 1.579 274 F HN -0.012 nan 8.300 nan 0.000 0.589 275 I N 2.123 122.720 120.570 0.045 0.000 2.556 275 I HA 0.236 6.857 4.170 4.085 0.000 0.284 275 I C 1.332 177.475 176.117 0.042 0.000 1.114 275 I CA 0.501 61.817 61.300 0.028 0.000 1.418 275 I CB 0.451 38.446 38.000 -0.008 0.000 1.394 275 I HN 0.820 nan 8.210 nan 0.000 0.552 276 G N 4.147 112.970 108.800 0.038 0.000 2.179 276 G HA2 -0.241 6.170 3.960 4.085 0.000 0.260 276 G HA3 -0.241 6.170 3.960 4.085 0.000 0.260 276 G C 0.419 175.342 174.900 0.038 0.000 0.977 276 G CA 0.003 45.123 45.100 0.033 0.000 0.641 276 G HN 0.983 nan 8.290 nan 0.000 0.533 277 A N 0.023 122.871 122.820 0.047 0.000 2.407 277 A HA 0.551 7.322 4.320 4.085 0.000 0.248 277 A C 0.777 178.369 177.584 0.012 0.000 1.082 277 A CA 0.356 52.407 52.037 0.022 0.000 0.785 277 A CB 0.226 19.224 19.000 -0.004 0.000 1.020 277 A HN 0.783 nan 8.150 nan 0.000 0.489 278 N N 1.839 120.546 118.700 0.012 0.000 2.301 278 N HA -0.022 7.169 4.740 4.085 0.000 0.267 278 N C -1.700 173.790 175.510 -0.034 0.000 1.304 278 N CA -1.102 51.962 53.050 0.024 0.000 0.851 278 N CB 0.648 39.202 38.487 0.112 0.000 1.070 278 N HN 0.209 nan 8.380 nan 0.000 0.483 279 P HA -0.157 nan 4.420 nan 0.000 0.217 279 P C 1.410 178.693 177.300 -0.027 0.000 1.148 279 P CA 1.208 64.307 63.100 -0.003 0.000 0.834 279 P CB 0.227 31.938 31.700 0.019 0.000 0.783 280 L N -1.654 119.563 121.223 -0.010 0.000 2.141 280 L HA -0.114 6.677 4.340 4.085 0.000 0.209 280 L C 2.447 179.129 176.870 -0.313 0.000 1.094 280 L CA 1.339 56.197 54.840 0.029 0.000 0.763 280 L CB -1.064 41.119 42.059 0.207 0.000 0.908 280 L HN -0.043 nan 8.230 nan 0.000 0.437 281 A N -0.186 122.247 122.820 -0.644 0.000 1.898 281 A HA -0.106 6.665 4.320 4.085 0.000 0.216 281 A C 2.328 179.577 177.584 -0.560 0.000 1.181 281 A CA 1.455 52.841 52.037 -1.085 0.000 0.620 281 A CB -0.680 17.744 19.000 -0.961 0.000 0.819 281 A HN 0.167 nan 8.150 nan 0.000 0.442 282 V N 0.609 120.343 119.914 -0.300 0.000 2.295 282 V HA -0.281 6.291 4.120 4.085 0.000 0.246 282 V C 2.339 178.382 176.094 -0.084 0.000 1.049 282 V CA 2.504 64.735 62.300 -0.114 0.000 1.024 282 V CB -0.914 30.925 31.823 0.027 0.000 0.648 282 V HN 0.728 nan 8.190 nan 0.000 0.447 283 D N -0.176 120.168 120.400 -0.093 0.000 2.123 283 D HA -0.207 6.884 4.640 4.085 0.000 0.196 283 D C 1.945 178.162 176.300 -0.138 0.000 0.992 283 D CA 1.329 55.301 54.000 -0.046 0.000 0.833 283 D CB -0.130 40.727 40.800 0.097 0.000 0.954 283 D HN 0.288 nan 8.370 nan 0.000 0.455 284 L N 0.074 121.067 121.223 -0.383 0.000 2.056 284 L HA -0.001 6.791 4.340 4.085 0.000 0.207 284 L C 2.101 178.818 176.870 -0.254 0.000 1.078 284 L CA 1.394 55.923 54.840 -0.517 0.000 0.749 284 L CB -0.533 41.052 42.059 -0.790 0.000 0.901 284 L HN 0.207 nan 8.230 nan 0.000 0.433 285 L N -0.752 120.338 121.223 -0.222 0.000 2.046 285 L HA -0.180 6.611 4.340 4.085 0.000 0.208 285 L C 2.636 179.552 176.870 0.076 0.000 1.077 285 L CA 1.079 55.865 54.840 -0.089 0.000 0.747 285 L CB -0.592 41.380 42.059 -0.145 0.000 0.896 285 L HN 0.320 nan 8.230 nan 0.000 0.432 286 E N 0.451 120.616 120.200 -0.058 0.000 2.097 286 E HA -0.267 6.535 4.350 4.085 0.000 0.196 286 E C 2.093 178.576 176.600 -0.196 0.000 1.000 286 E CA 1.422 57.567 56.400 -0.425 0.000 0.804 286 E CB -0.102 29.337 29.700 -0.435 0.000 0.740 286 E HN 0.506 nan 8.360 nan 0.000 0.454 287 K N -0.417 119.923 120.400 -0.100 0.000 2.296 287 K HA 0.059 6.830 4.320 4.085 0.000 0.200 287 K C 2.142 178.746 176.600 0.007 0.000 1.048 287 K CA 0.668 56.934 56.287 -0.035 0.000 0.966 287 K CB 0.072 32.569 32.500 -0.006 0.000 0.754 287 K HN 0.092 nan 8.250 nan 0.000 0.466 288 M N 0.046 119.644 119.600 -0.003 0.000 2.447 288 M HA 0.039 6.970 4.480 4.085 0.000 0.266 288 M C 0.772 177.088 176.300 0.027 0.000 1.120 288 M CA 0.870 56.179 55.300 0.015 0.000 1.166 288 M CB 0.359 32.936 32.600 -0.038 0.000 1.349 288 M HN -0.018 nan 8.290 nan 0.000 0.463 289 L N 1.827 123.053 121.223 0.004 0.000 2.990 289 L HA 0.236 7.027 4.340 4.085 0.000 0.231 289 L C -0.728 176.306 176.870 0.273 0.000 1.341 289 L CA -0.639 54.147 54.840 -0.090 0.000 1.208 289 L CB -0.457 41.545 42.059 -0.095 0.000 1.571 289 L HN -0.044 nan 8.230 nan 0.000 0.453 290 V N 0.397 120.506 119.914 0.325 0.000 2.439 290 V HA 0.081 6.652 4.120 4.085 0.000 0.282 290 V C 1.147 177.468 176.094 0.379 0.000 1.039 290 V CA -0.551 61.920 62.300 0.285 0.000 0.913 290 V CB 2.367 34.278 31.823 0.146 0.000 0.983 290 V HN 0.328 nan 8.190 nan 0.000 0.460 291 L N 2.284 123.666 121.223 0.264 0.000 2.017 291 L HA -0.010 6.781 4.340 4.085 0.000 0.208 291 L C 1.359 178.230 176.870 0.002 0.000 1.073 291 L CA 1.670 56.572 54.840 0.103 0.000 0.745 291 L CB -0.445 41.654 42.059 0.067 0.000 0.894 291 L HN 0.818 nan 8.230 nan 0.000 0.432 292 D N -1.163 119.251 120.400 0.024 0.000 2.342 292 D HA -0.027 7.064 4.640 4.085 0.000 0.260 292 D C 1.484 177.771 176.300 -0.023 0.000 1.278 292 D CA 0.720 54.705 54.000 -0.026 0.000 0.910 292 D CB 1.015 41.816 40.800 0.003 0.000 1.079 292 D HN 0.340 nan 8.370 nan 0.000 0.496 293 S N 2.912 118.556 115.700 -0.094 0.000 2.400 293 S HA -0.219 6.703 4.470 4.085 0.000 0.232 293 S C 1.170 175.756 174.600 -0.024 0.000 1.025 293 S CA 0.900 59.066 58.200 -0.058 0.000 0.993 293 S CB 0.023 63.139 63.200 -0.140 0.000 0.808 293 S HN 0.448 nan 8.310 nan 0.000 0.478 294 D N 1.520 121.897 120.400 -0.038 0.000 2.264 294 D HA 0.002 7.093 4.640 4.085 0.000 0.208 294 D C 1.553 177.860 176.300 0.012 0.000 0.966 294 D CA 0.839 54.832 54.000 -0.012 0.000 0.864 294 D CB -0.104 40.689 40.800 -0.012 0.000 0.933 294 D HN 0.369 nan 8.370 nan 0.000 0.499 295 K N 0.449 120.861 120.400 0.020 0.000 2.393 295 K HA 0.130 6.902 4.320 4.085 0.000 0.193 295 K C 0.685 177.314 176.600 0.048 0.000 1.026 295 K CA -0.047 56.259 56.287 0.032 0.000 1.064 295 K CB 0.391 32.910 32.500 0.031 0.000 0.833 295 K HN 0.145 nan 8.250 nan 0.000 0.521 296 R N 0.744 121.283 120.500 0.064 0.000 2.643 296 R HA 0.173 6.964 4.340 4.085 0.000 0.270 296 R C 0.593 176.937 176.300 0.072 0.000 1.061 296 R CA -0.290 55.860 56.100 0.084 0.000 1.107 296 R CB 0.511 30.884 30.300 0.121 0.000 0.999 296 R HN 0.062 nan 8.270 nan 0.000 0.460 297 I N 1.602 122.215 120.570 0.072 0.000 2.754 297 I HA -0.049 6.573 4.170 4.085 0.000 0.285 297 I C 0.769 176.939 176.117 0.089 0.000 1.166 297 I CA 0.353 61.699 61.300 0.076 0.000 1.417 297 I CB 0.860 38.906 38.000 0.077 0.000 1.382 297 I HN 0.748 nan 8.210 nan 0.000 0.588 298 T N 3.542 118.150 114.554 0.090 0.000 2.847 298 T HA 0.452 7.253 4.350 4.085 0.000 0.279 298 T C 1.047 175.808 174.700 0.102 0.000 0.984 298 T CA -0.160 62.004 62.100 0.107 0.000 0.988 298 T CB 1.566 70.493 68.868 0.098 0.000 1.040 298 T HN 0.706 nan 8.240 nan 0.000 0.528 299 A N 0.990 123.876 122.820 0.110 0.000 1.883 299 A HA 0.151 6.922 4.320 4.085 0.000 0.217 299 A C 2.670 180.273 177.584 0.031 0.000 1.186 299 A CA 2.022 54.079 52.037 0.033 0.000 0.624 299 A CB -1.633 17.338 19.000 -0.048 0.000 0.822 299 A HN 1.279 nan 8.150 nan 0.000 0.444 300 A N -0.772 122.084 122.820 0.060 0.000 1.883 300 A HA -0.250 6.521 4.320 4.085 0.000 0.217 300 A C 2.140 179.771 177.584 0.079 0.000 1.186 300 A CA 1.822 53.901 52.037 0.070 0.000 0.624 300 A CB -0.642 18.406 19.000 0.081 0.000 0.822 300 A HN 0.666 nan 8.150 nan 0.000 0.444 301 Q N -0.789 119.061 119.800 0.083 0.000 2.084 301 Q HA -0.088 6.703 4.340 4.085 0.000 0.202 301 Q C 2.433 178.505 176.000 0.120 0.000 0.978 301 Q CA 1.389 57.246 55.803 0.090 0.000 0.844 301 Q CB -0.395 28.396 28.738 0.088 0.000 0.898 301 Q HN 0.690 nan 8.270 nan 0.000 0.426 302 A N 0.892 123.794 122.820 0.135 0.000 1.933 302 A HA -0.160 6.611 4.320 4.085 0.000 0.218 302 A C 2.056 179.830 177.584 0.317 0.000 1.175 302 A CA 1.054 53.225 52.037 0.223 0.000 0.628 302 A CB -0.704 18.406 19.000 0.184 0.000 0.814 302 A HN 0.306 nan 8.150 nan 0.000 0.444 303 L N -0.977 120.328 121.223 0.136 0.000 2.127 303 L HA -0.217 6.574 4.340 4.085 0.000 0.211 303 L C 2.723 179.567 176.870 -0.042 0.000 1.089 303 L CA 1.088 55.985 54.840 0.095 0.000 0.757 303 L CB -0.366 41.733 42.059 0.067 0.000 0.899 303 L HN 0.446 nan 8.230 nan 0.000 0.434 304 A N -2.364 120.364 122.820 -0.154 0.000 2.251 304 A HA -0.047 6.724 4.320 4.085 0.000 0.209 304 A C 0.942 178.510 177.584 -0.026 0.000 1.187 304 A CA -0.143 51.677 52.037 -0.363 0.000 0.823 304 A CB -0.595 18.307 19.000 -0.164 0.000 0.846 304 A HN 0.321 nan 8.150 nan 0.000 0.486 305 H N 0.222 119.343 119.070 0.085 0.000 2.815 305 H HA 0.281 7.288 4.556 4.086 0.000 0.350 305 H C 1.410 176.784 175.328 0.076 0.000 1.080 305 H CA 0.474 56.576 56.048 0.090 0.000 1.433 305 H CB 1.148 30.977 29.762 0.113 0.000 1.432 305 H HN 0.163 nan 8.280 nan 0.000 0.592 306 A N 5.339 128.017 122.820 -0.237 0.000 2.084 306 A HA -0.260 6.511 4.320 4.085 0.000 0.221 306 A C 1.963 179.618 177.584 0.118 0.000 1.161 306 A CA 1.272 53.278 52.037 -0.051 0.000 0.653 306 A CB -0.919 18.001 19.000 -0.133 0.000 0.802 306 A HN 0.858 nan 8.150 nan 0.000 0.457 307 Y N -0.192 120.193 120.300 0.141 0.000 2.181 307 Y HA -0.244 6.757 4.550 4.085 0.000 0.284 307 Y C 1.133 176.873 175.900 -0.267 0.000 1.179 307 Y CA 1.567 59.561 58.100 -0.177 0.000 1.179 307 Y CB -0.522 37.615 38.460 -0.539 0.000 0.973 307 Y HN 0.361 nan 8.280 nan 0.000 0.519 308 F N -1.017 119.039 119.950 0.176 0.000 2.668 308 F HA 0.361 7.339 4.527 4.086 0.000 0.297 308 F C 1.904 177.757 175.800 0.089 0.000 1.124 308 F CA 0.090 58.154 58.000 0.106 0.000 1.353 308 F CB -0.431 38.721 39.000 0.254 0.000 0.992 308 F HN 0.042 nan 8.300 nan 0.000 0.524 309 A N 0.132 123.045 122.820 0.155 0.000 1.978 309 A HA -0.289 6.482 4.320 4.085 0.000 0.220 309 A C 2.206 179.786 177.584 -0.007 0.000 1.170 309 A CA 1.774 53.870 52.037 0.099 0.000 0.636 309 A CB -0.429 18.597 19.000 0.045 0.000 0.810 309 A HN 0.391 nan 8.150 nan 0.000 0.448 310 Q N -1.774 117.952 119.800 -0.122 0.000 2.291 310 Q HA -0.091 6.700 4.340 4.085 0.000 0.205 310 Q C 1.150 176.789 176.000 -0.602 0.000 0.970 310 Q CA 1.783 57.346 55.803 -0.400 0.000 0.876 310 Q CB -0.349 28.035 28.738 -0.589 0.000 0.935 310 Q HN 0.809 nan 8.270 nan 0.000 0.455 311 Y N -2.459 117.732 120.300 -0.182 0.000 2.581 311 Y HA 0.185 7.186 4.550 4.086 0.000 0.271 311 Y C 0.449 176.066 175.900 -0.473 0.000 1.100 311 Y CA -0.169 57.647 58.100 -0.474 0.000 1.281 311 Y CB 0.038 37.963 38.460 -0.892 0.000 1.237 311 Y HN 0.063 nan 8.280 nan 0.000 0.514 312 H N 1.784 120.770 119.070 -0.140 0.000 3.004 312 H HA 0.161 7.168 4.556 4.085 0.000 0.316 312 H C -1.015 174.368 175.328 0.091 0.000 1.014 312 H CA 0.127 56.235 56.048 0.101 0.000 1.454 312 H CB 0.295 30.189 29.762 0.219 0.000 1.472 312 H HN 0.062 nan 8.280 nan 0.000 0.571 313 D N 5.885 126.144 120.400 -0.234 0.000 2.386 313 D HA 0.191 7.283 4.640 4.085 0.000 0.247 313 D C -2.260 173.897 176.300 -0.238 0.000 1.336 313 D CA -2.108 51.736 54.000 -0.260 0.000 0.976 313 D CB 1.686 42.454 40.800 -0.053 0.000 1.257 313 D HN 0.328 nan 8.370 nan 0.000 0.570 314 P HA 0.009 nan 4.420 nan 0.000 0.222 314 P C 0.321 177.625 177.300 0.006 0.000 1.147 314 P CA 0.688 63.742 63.100 -0.076 0.000 0.790 314 P CB 0.445 32.129 31.700 -0.026 0.000 0.780 315 D N -1.418 118.972 120.400 -0.017 0.000 2.339 315 D HA -0.007 7.085 4.640 4.085 0.000 0.217 315 D C 0.273 176.587 176.300 0.024 0.000 1.050 315 D CA 0.734 54.740 54.000 0.011 0.000 0.856 315 D CB -0.139 40.660 40.800 -0.001 0.000 0.922 315 D HN 0.125 nan 8.370 nan 0.000 0.518 316 D N 0.452 120.874 120.400 0.036 0.000 2.908 316 D HA 0.082 7.173 4.640 4.085 0.000 0.361 316 D C -0.736 175.621 176.300 0.096 0.000 1.416 316 D CA -0.149 53.883 54.000 0.053 0.000 0.796 316 D CB 0.017 40.845 40.800 0.047 0.000 1.185 316 D HN -0.107 nan 8.370 nan 0.000 0.451 317 E N 1.429 121.696 120.200 0.113 0.000 3.386 317 E HA 0.238 7.040 4.350 4.085 0.000 0.236 317 E C -2.384 174.321 176.600 0.174 0.000 1.227 317 E CA -1.536 54.955 56.400 0.151 0.000 0.970 317 E CB 1.510 31.307 29.700 0.162 0.000 1.343 317 E HN 0.211 nan 8.360 nan 0.000 0.397 318 P HA 0.045 nan 4.420 nan 0.000 0.274 318 P C -0.039 177.454 177.300 0.322 0.000 1.237 318 P CA -0.371 62.868 63.100 0.232 0.000 0.793 318 P CB 0.916 32.740 31.700 0.207 0.000 0.977 319 V N -2.207 117.848 119.914 0.235 0.000 2.975 319 V HA 0.841 7.413 4.120 4.085 0.000 0.318 319 V C 0.061 176.220 176.094 0.108 0.000 1.077 319 V CA -1.353 61.032 62.300 0.142 0.000 1.000 319 V CB 0.835 32.696 31.823 0.063 0.000 1.066 319 V HN 0.704 nan 8.190 nan 0.000 0.452 320 A N 1.248 123.922 122.820 -0.245 0.000 2.371 320 A HA 0.492 7.263 4.320 4.085 0.000 0.257 320 A C 0.027 177.625 177.584 0.023 0.000 1.089 320 A CA -0.407 51.444 52.037 -0.310 0.000 0.794 320 A CB -0.254 18.352 19.000 -0.657 0.000 1.029 320 A HN 0.969 nan 8.150 nan 0.000 0.488 321 D N 1.971 122.430 120.400 0.098 0.000 2.400 321 D HA 0.245 7.336 4.640 4.085 0.000 0.238 321 D C -2.185 174.290 176.300 0.291 0.000 1.157 321 D CA -0.587 53.511 54.000 0.163 0.000 0.889 321 D CB -0.107 40.774 40.800 0.135 0.000 1.199 321 D HN 0.276 nan 8.370 nan 0.000 0.436 322 P HA -0.082 nan 4.420 nan 0.000 0.261 322 P C -0.755 176.656 177.300 0.186 0.000 1.173 322 P CA 0.303 63.497 63.100 0.157 0.000 0.760 322 P CB -0.040 31.722 31.700 0.102 0.000 0.783 323 Y N 2.925 123.155 120.300 -0.118 0.000 2.328 323 Y HA 0.284 7.285 4.550 4.085 0.000 0.333 323 Y C -0.301 175.522 175.900 -0.129 0.000 0.958 323 Y CA -1.500 56.393 58.100 -0.345 0.000 1.167 323 Y CB 0.894 38.970 38.460 -0.639 0.000 1.151 323 Y HN 0.229 nan 8.280 nan 0.000 0.470 324 D N 5.149 125.299 120.400 -0.417 0.000 2.374 324 D HA 0.076 7.167 4.640 4.085 0.000 0.240 324 D C -0.001 176.011 176.300 -0.480 0.000 1.229 324 D CA 0.417 54.236 54.000 -0.302 0.000 0.895 324 D CB 0.814 41.559 40.800 -0.092 0.000 1.046 324 D HN 0.837 nan 8.370 nan 0.000 0.498 325 Q N 1.521 121.050 119.800 -0.452 0.000 2.220 325 Q HA 0.009 6.800 4.340 4.085 0.000 0.205 325 Q C 1.586 177.393 176.000 -0.322 0.000 0.865 325 Q CA -0.147 55.391 55.803 -0.442 0.000 0.960 325 Q CB 0.420 28.930 28.738 -0.380 0.000 1.097 325 Q HN 0.543 nan 8.270 nan 0.000 0.493 326 S N -0.084 115.552 115.700 -0.107 0.000 2.442 326 S HA -0.198 6.723 4.470 4.085 0.000 0.236 326 S C 1.629 176.251 174.600 0.037 0.000 1.007 326 S CA 0.852 59.027 58.200 -0.042 0.000 0.965 326 S CB -0.694 62.515 63.200 0.015 0.000 0.773 326 S HN 0.603 nan 8.310 nan 0.000 0.504 327 F N 2.145 122.176 119.950 0.136 0.000 2.250 327 F HA 0.077 7.057 4.527 4.087 0.000 0.301 327 F C 2.098 178.097 175.800 0.332 0.000 1.077 327 F CA 1.110 59.296 58.000 0.310 0.000 1.348 327 F CB -0.700 38.638 39.000 0.563 0.000 1.040 327 F HN 0.059 nan 8.300 nan 0.000 0.509 328 E N 1.056 120.878 120.200 -0.631 0.000 2.160 328 E HA -0.186 6.615 4.350 4.085 0.000 0.195 328 E C 2.249 178.795 176.600 -0.090 0.000 0.991 328 E CA 1.597 57.717 56.400 -0.466 0.000 0.810 328 E CB -0.476 28.886 29.700 -0.565 0.000 0.742 328 E HN 0.624 nan 8.360 nan 0.000 0.466 329 S N -0.118 115.554 115.700 -0.046 0.000 2.577 329 S HA 0.141 7.062 4.470 4.085 0.000 0.219 329 S C 0.754 175.400 174.600 0.076 0.000 0.962 329 S CA -0.368 57.837 58.200 0.008 0.000 0.921 329 S CB 0.270 63.456 63.200 -0.023 0.000 0.789 329 S HN -0.016 nan 8.310 nan 0.000 0.497 330 R N 1.342 121.945 120.500 0.172 0.000 2.486 330 R HA 0.455 7.246 4.340 4.085 0.000 0.286 330 R C -1.302 175.153 176.300 0.258 0.000 0.999 330 R CA -0.544 55.657 56.100 0.169 0.000 0.993 330 R CB 0.658 31.030 30.300 0.120 0.000 1.084 330 R HN 0.282 nan 8.270 nan 0.000 0.487 331 D N 3.649 124.133 120.400 0.139 0.000 2.453 331 D HA 0.350 7.441 4.640 4.085 0.000 0.238 331 D C -0.246 176.085 176.300 0.053 0.000 1.088 331 D CA -0.171 53.928 54.000 0.166 0.000 0.854 331 D CB 1.400 42.262 40.800 0.104 0.000 1.076 331 D HN 0.206 nan 8.370 nan 0.000 0.533 332 L N 0.993 122.246 121.223 0.051 0.000 2.257 332 L HA 0.476 7.267 4.340 4.085 0.000 0.257 332 L C -0.406 176.380 176.870 -0.139 0.000 1.033 332 L CA -1.238 53.428 54.840 -0.290 0.000 0.835 332 L CB 1.299 42.742 42.059 -1.027 0.000 1.398 332 L HN -0.006 nan 8.230 nan 0.000 0.429 333 L N 0.647 121.749 121.223 -0.201 0.000 2.439 333 L HA 0.247 7.039 4.340 4.085 0.000 0.261 333 L C 1.211 178.091 176.870 0.016 0.000 1.153 333 L CA 0.467 55.272 54.840 -0.058 0.000 0.808 333 L CB 0.651 42.663 42.059 -0.078 0.000 1.126 333 L HN 0.482 nan 8.230 nan 0.000 0.460 334 I N 0.585 121.229 120.570 0.125 0.000 2.208 334 I HA -0.281 6.340 4.170 4.085 0.000 0.245 334 I C 1.309 177.482 176.117 0.092 0.000 1.097 334 I CA 1.258 62.677 61.300 0.200 0.000 1.363 334 I CB -0.068 38.019 38.000 0.144 0.000 1.051 334 I HN 0.680 nan 8.210 nan 0.000 0.413 335 D N 0.401 120.793 120.400 -0.013 0.000 2.269 335 D HA -0.124 6.967 4.640 4.085 0.000 0.208 335 D C 2.072 178.311 176.300 -0.102 0.000 0.963 335 D CA 0.851 54.802 54.000 -0.082 0.000 0.864 335 D CB -0.043 40.707 40.800 -0.082 0.000 0.936 335 D HN 0.429 nan 8.370 nan 0.000 0.505 336 E N -0.459 119.658 120.200 -0.138 0.000 2.046 336 E HA -0.127 6.674 4.350 4.085 0.000 0.190 336 E C 2.023 178.477 176.600 -0.243 0.000 0.982 336 E CA 0.658 56.912 56.400 -0.244 0.000 0.800 336 E CB -0.146 29.328 29.700 -0.376 0.000 0.756 336 E HN 0.390 nan 8.360 nan 0.000 0.449 337 W N 1.600 122.841 121.300 -0.097 0.000 2.338 337 W HA -0.190 6.922 4.660 4.086 0.000 0.304 337 W C 2.488 178.996 176.519 -0.018 0.000 1.212 337 W CA 0.939 58.225 57.345 -0.099 0.000 1.264 337 W CB -0.010 29.467 29.460 0.027 0.000 1.142 337 W HN 0.028 nan 8.180 nan 0.000 0.512 338 K N 0.273 120.729 120.400 0.093 0.000 2.057 338 K HA -0.201 6.570 4.320 4.085 0.000 0.207 338 K C 2.325 178.955 176.600 0.050 0.000 1.049 338 K CA 1.848 57.968 56.287 -0.277 0.000 0.931 338 K CB -0.563 31.456 32.500 -0.802 0.000 0.714 338 K HN -0.044 nan 8.250 nan 0.000 0.440 339 S N 0.350 116.056 115.700 0.011 0.000 2.368 339 S HA -0.078 6.844 4.470 4.085 0.000 0.225 339 S C 1.898 176.579 174.600 0.135 0.000 1.030 339 S CA 1.164 59.400 58.200 0.061 0.000 0.999 339 S CB -0.298 62.890 63.200 -0.021 0.000 0.844 339 S HN 0.380 nan 8.310 nan 0.000 0.459 340 L N 0.708 121.972 121.223 0.068 0.000 2.046 340 L HA -0.095 6.697 4.340 4.085 0.000 0.208 340 L C 2.808 179.898 176.870 0.367 0.000 1.077 340 L CA 1.615 56.511 54.840 0.093 0.000 0.747 340 L CB -1.150 40.739 42.059 -0.283 0.000 0.896 340 L HN 0.331 nan 8.230 nan 0.000 0.432 341 T N -1.311 113.538 114.554 0.491 0.000 2.708 341 T HA -0.260 6.541 4.350 4.085 0.000 0.266 341 T C 1.725 176.674 174.700 0.415 0.000 1.037 341 T CA 1.496 63.965 62.100 0.615 0.000 1.146 341 T CB -0.403 68.941 68.868 0.794 0.000 0.865 341 T HN 0.259 nan 8.240 nan 0.000 0.435 342 Y N 2.410 122.818 120.300 0.181 0.000 2.128 342 Y HA -0.209 6.790 4.550 4.081 0.000 0.284 342 Y C 2.090 177.927 175.900 -0.106 0.000 1.154 342 Y CA 1.502 59.447 58.100 -0.258 0.000 1.149 342 Y CB -0.580 37.650 38.460 -0.384 0.000 0.976 342 Y HN 0.164 nan 8.280 nan 0.000 0.505 343 D N 0.045 120.464 120.400 0.031 0.000 2.133 343 D HA -0.202 6.889 4.640 4.085 0.000 0.192 343 D C 2.006 178.300 176.300 -0.011 0.000 1.001 343 D CA 1.803 55.797 54.000 -0.009 0.000 0.844 343 D CB -0.260 40.590 40.800 0.084 0.000 0.944 343 D HN 0.476 nan 8.370 nan 0.000 0.447 344 E N 0.240 120.487 120.200 0.079 0.000 2.150 344 E HA -0.069 6.732 4.350 4.085 0.000 0.193 344 E C 2.436 179.069 176.600 0.054 0.000 0.985 344 E CA 0.172 56.625 56.400 0.087 0.000 0.814 344 E CB -0.129 29.638 29.700 0.112 0.000 0.752 344 E HN 0.192 nan 8.360 nan 0.000 0.466 345 V N 1.902 121.798 119.914 -0.030 0.000 2.270 345 V HA -0.231 6.341 4.120 4.085 0.000 0.245 345 V C 2.351 178.395 176.094 -0.082 0.000 1.043 345 V CA 1.227 63.484 62.300 -0.071 0.000 1.014 345 V CB -0.345 31.371 31.823 -0.177 0.000 0.645 345 V HN 0.203 nan 8.190 nan 0.000 0.447 346 I N 1.225 121.645 120.570 -0.251 0.000 2.286 346 I HA -0.151 6.470 4.170 4.085 0.000 0.248 346 I C 2.530 178.621 176.117 -0.042 0.000 1.115 346 I CA 2.185 63.360 61.300 -0.208 0.000 1.392 346 I CB -1.423 36.365 38.000 -0.355 0.000 1.065 346 I HN 0.546 nan 8.210 nan 0.000 0.418 347 S N 0.102 115.800 115.700 -0.003 0.000 2.603 347 S HA -0.043 6.878 4.470 4.085 0.000 0.220 347 S C 0.785 175.433 174.600 0.080 0.000 0.967 347 S CA -0.426 57.794 58.200 0.034 0.000 0.920 347 S CB -0.942 62.278 63.200 0.034 0.000 0.773 347 S HN 0.226 nan 8.310 nan 0.000 0.529 348 F N 2.984 122.926 119.950 -0.013 0.000 2.578 348 F HA 0.387 7.373 4.527 4.098 0.000 0.376 348 F C -0.365 175.444 175.800 0.014 0.000 1.085 348 F CA -0.348 57.657 58.000 0.009 0.000 1.260 348 F CB 0.599 39.611 39.000 0.020 0.000 1.095 348 F HN -0.071 nan 8.300 nan 0.000 0.573 349 V N 8.582 128.004 119.914 -0.819 0.000 2.409 349 V HA 0.332 6.903 4.120 4.085 0.000 0.291 349 V C -1.903 173.578 176.094 -1.022 0.000 1.020 349 V CA -1.708 60.204 62.300 -0.647 0.000 0.848 349 V CB 1.256 32.886 31.823 -0.322 0.000 0.990 349 V HN 0.690 nan 8.190 nan 0.000 0.430 350 P HA 0.230 nan 4.420 nan 0.000 0.269 350 P C -2.599 174.585 177.300 -0.194 0.000 1.215 350 P CA -1.126 61.792 63.100 -0.302 0.000 0.780 350 P CB -0.122 31.604 31.700 0.045 0.000 0.898 351 P HA 0.212 nan 4.420 nan 0.000 0.275 351 P C -2.187 175.104 177.300 -0.015 0.000 1.227 351 P CA -1.226 61.852 63.100 -0.037 0.000 0.781 351 P CB -0.658 31.054 31.700 0.020 0.000 0.906 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 352 P CB 0.000 31.689 31.700 -0.018 0.000 0.726