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 3hv4_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 0.000 176.628 176.600 0.047 0.000 1.382 4 E CA 0.000 56.419 56.400 0.032 0.000 0.976 4 E CB 0.000 29.720 29.700 0.034 0.000 0.812 5 R N 2.537 123.078 120.500 0.068 0.000 2.449 5 R HA 0.375 6.780 4.340 3.442 0.000 0.296 5 R C -1.933 174.429 176.300 0.104 0.000 1.047 5 R CA -0.622 55.544 56.100 0.110 0.000 1.018 5 R CB 0.427 30.806 30.300 0.132 0.000 0.962 5 R HN 0.347 nan 8.270 nan 0.000 0.428 6 P HA 0.150 nan 4.420 nan 0.000 0.274 6 P C -1.015 176.331 177.300 0.077 0.000 1.256 6 P CA -0.395 62.698 63.100 -0.011 0.000 0.795 6 P CB 0.744 32.325 31.700 -0.199 0.000 1.038 7 T N 0.243 114.799 114.554 0.003 0.000 2.875 7 T HA 0.497 6.913 4.350 3.442 0.000 0.284 7 T C -0.058 174.669 174.700 0.045 0.000 0.995 7 T CA -0.072 62.100 62.100 0.120 0.000 1.060 7 T CB 0.275 69.193 68.868 0.084 0.000 0.967 7 T HN 0.116 nan 8.240 nan 0.000 0.476 8 F N 1.483 121.455 119.950 0.037 0.000 2.450 8 F HA 0.644 7.216 4.527 3.409 0.000 0.328 8 F C 0.156 176.051 175.800 0.160 0.000 1.068 8 F CA -1.000 57.020 58.000 0.034 0.000 1.007 8 F CB 1.102 40.090 39.000 -0.020 0.000 1.251 8 F HN 0.702 nan 8.300 nan 0.000 0.492 9 Y N -0.838 119.559 120.300 0.161 0.000 2.698 9 Y HA 0.859 7.528 4.550 3.532 0.000 0.332 9 Y C -1.061 174.939 175.900 0.167 0.000 1.119 9 Y CA -1.649 56.530 58.100 0.131 0.000 1.109 9 Y CB 1.445 39.947 38.460 0.070 0.000 1.308 9 Y HN 0.568 nan 8.280 nan 0.000 0.499 10 R N 1.070 121.702 120.500 0.220 0.000 2.698 10 R HA 0.534 6.940 4.340 3.442 0.000 0.275 10 R C -2.095 174.324 176.300 0.199 0.000 1.001 10 R CA -0.553 55.636 56.100 0.149 0.000 0.896 10 R CB 2.171 32.560 30.300 0.149 0.000 1.218 10 R HN 0.977 nan 8.270 nan 0.000 0.462 11 Q N 1.566 121.477 119.800 0.185 0.000 2.545 11 Q HA 0.242 6.647 4.340 3.442 0.000 0.273 11 Q C -1.728 174.399 176.000 0.211 0.000 0.975 11 Q CA -1.050 54.865 55.803 0.187 0.000 0.876 11 Q CB 1.722 30.574 28.738 0.189 0.000 1.472 11 Q HN 0.571 nan 8.270 nan 0.000 0.389 12 E N 2.266 122.570 120.200 0.174 0.000 2.174 12 E HA 0.473 6.889 4.350 3.442 0.000 0.282 12 E C -1.326 175.378 176.600 0.174 0.000 0.992 12 E CA -0.566 55.949 56.400 0.193 0.000 0.803 12 E CB 0.982 30.763 29.700 0.136 0.000 1.090 12 E HN 0.533 nan 8.360 nan 0.000 0.396 13 L N 5.428 126.797 121.223 0.244 0.000 2.349 13 L HA 0.361 6.767 4.340 3.442 0.000 0.278 13 L C 0.400 177.373 176.870 0.172 0.000 0.996 13 L CA -0.356 54.556 54.840 0.120 0.000 0.825 13 L CB 1.223 43.211 42.059 -0.118 0.000 1.243 13 L HN 0.880 nan 8.230 nan 0.000 0.412 14 N N 1.400 120.161 118.700 0.102 0.000 1.241 14 N HA -0.398 6.408 4.740 3.442 0.000 0.135 14 N C 1.034 176.608 175.510 0.108 0.000 0.723 14 N CA 1.668 54.775 53.050 0.096 0.000 0.950 14 N CB -0.529 38.018 38.487 0.100 0.000 1.215 14 N HN 0.629 nan 8.380 nan 0.000 0.520 15 K N 0.755 121.221 120.400 0.110 0.000 2.404 15 K HA 0.210 6.596 4.320 3.442 0.000 0.194 15 K C 0.564 177.226 176.600 0.103 0.000 1.023 15 K CA 1.334 57.673 56.287 0.088 0.000 1.094 15 K CB 0.229 32.765 32.500 0.061 0.000 0.841 15 K HN 0.587 nan 8.250 nan 0.000 0.523 16 T N -0.064 114.593 114.554 0.171 0.000 2.841 16 T HA 0.550 6.966 4.350 3.442 0.000 0.283 16 T C -0.686 174.165 174.700 0.252 0.000 1.000 16 T CA -0.779 61.422 62.100 0.168 0.000 0.977 16 T CB 0.527 69.480 68.868 0.142 0.000 0.979 16 T HN 0.092 nan 8.240 nan 0.000 0.446 17 I N 4.545 125.186 120.570 0.118 0.000 2.452 17 I HA 0.214 6.449 4.170 3.442 0.000 0.287 17 I C -0.594 175.601 176.117 0.131 0.000 1.079 17 I CA -0.381 61.014 61.300 0.157 0.000 1.387 17 I CB 0.181 38.239 38.000 0.096 0.000 1.404 17 I HN 0.768 nan 8.210 nan 0.000 0.522 18 W N 5.765 127.148 121.300 0.139 0.000 2.322 18 W HA 0.370 5.172 4.660 0.237 0.000 0.321 18 W C 0.485 177.039 176.519 0.059 0.000 0.991 18 W CA -0.542 56.915 57.345 0.186 0.000 1.448 18 W CB 0.678 30.218 29.460 0.134 0.000 1.239 18 W HN 0.442 nan 8.180 nan 0.000 0.399 19 E N 3.208 123.547 120.200 0.232 0.000 2.081 19 E HA 0.424 6.840 4.350 3.442 0.000 0.281 19 E C -0.744 175.891 176.600 0.058 0.000 0.986 19 E CA -0.425 56.044 56.400 0.115 0.000 0.796 19 E CB 0.866 30.651 29.700 0.142 0.000 1.085 19 E HN 0.317 nan 8.360 nan 0.000 0.398 20 V N 1.850 121.716 119.914 -0.079 0.000 3.007 20 V HA 0.675 6.861 4.120 3.442 0.000 0.311 20 V C -2.854 172.783 176.094 -0.761 0.000 1.120 20 V CA -2.811 59.256 62.300 -0.387 0.000 0.980 20 V CB 1.813 33.458 31.823 -0.297 0.000 1.033 20 V HN 0.496 nan 8.190 nan 0.000 0.429 21 P HA 0.230 nan 4.420 nan 0.000 0.267 21 P C 0.519 177.606 177.300 -0.356 0.000 1.200 21 P CA 0.245 62.698 63.100 -1.078 0.000 0.772 21 P CB 0.518 31.604 31.700 -1.024 0.000 0.855 22 E N 1.900 121.996 120.200 -0.174 0.000 2.171 22 E HA -0.286 6.130 4.350 3.442 0.000 0.197 22 E C 1.919 178.478 176.600 -0.068 0.000 0.997 22 E CA 1.245 57.664 56.400 0.031 0.000 0.810 22 E CB -0.215 29.447 29.700 -0.064 0.000 0.738 22 E HN 0.476 nan 8.360 nan 0.000 0.467 23 R N 0.318 120.641 120.500 -0.294 0.000 2.159 23 R HA -0.158 6.247 4.340 3.442 0.000 0.237 23 R C 0.175 176.228 176.300 -0.413 0.000 1.131 23 R CA 1.021 56.871 56.100 -0.416 0.000 0.982 23 R CB -0.663 29.265 30.300 -0.620 0.000 0.868 23 R HN 0.153 nan 8.270 nan 0.000 0.453 24 Y N 2.052 122.350 120.300 -0.003 0.000 2.365 24 Y HA 0.258 6.884 4.550 3.461 0.000 0.340 24 Y C 0.489 176.506 175.900 0.195 0.000 1.016 24 Y CA -0.769 57.368 58.100 0.062 0.000 1.196 24 Y CB 0.886 39.359 38.460 0.023 0.000 1.167 24 Y HN 0.008 nan 8.280 nan 0.000 0.509 25 Q N 1.160 121.149 119.800 0.316 0.000 2.445 25 Q HA 0.327 6.732 4.340 3.442 0.000 0.281 25 Q C -0.175 175.960 176.000 0.227 0.000 1.101 25 Q CA -1.201 54.754 55.803 0.252 0.000 0.833 25 Q CB 1.704 30.542 28.738 0.166 0.000 1.416 25 Q HN 0.788 nan 8.270 nan 0.000 0.451 26 N N -0.496 118.291 118.700 0.144 0.000 2.754 26 N HA -0.210 6.595 4.740 3.442 0.000 0.248 26 N C -0.965 174.592 175.510 0.078 0.000 1.093 26 N CA -0.034 53.070 53.050 0.091 0.000 0.699 26 N CB -1.109 37.429 38.487 0.084 0.000 1.016 26 N HN 0.271 nan 8.380 nan 0.000 0.552 27 L N 1.117 122.385 121.223 0.075 0.000 2.513 27 L HA 0.146 6.552 4.340 3.442 0.000 0.272 27 L C 0.646 177.463 176.870 -0.087 0.000 1.187 27 L CA 0.863 55.685 54.840 -0.030 0.000 0.895 27 L CB 0.645 42.649 42.059 -0.093 0.000 1.147 27 L HN 0.301 nan 8.230 nan 0.000 0.483 28 S N 3.909 119.542 115.700 -0.112 0.000 2.571 28 S HA 0.732 7.268 4.470 3.442 0.000 0.284 28 S C -2.871 171.645 174.600 -0.141 0.000 1.128 28 S CA -1.695 56.438 58.200 -0.112 0.000 0.970 28 S CB 2.034 65.207 63.200 -0.044 0.000 1.039 28 S HN 0.238 nan 8.310 nan 0.000 0.485 29 P HA 0.175 nan 4.420 nan 0.000 0.267 29 P C 0.672 177.953 177.300 -0.032 0.000 1.205 29 P CA -0.461 62.573 63.100 -0.111 0.000 0.765 29 P CB 0.739 32.399 31.700 -0.066 0.000 0.828 30 V N 0.582 120.498 119.914 0.003 0.000 3.346 30 V HA 0.689 6.875 4.120 3.442 0.000 0.309 30 V C 0.529 176.660 176.094 0.060 0.000 1.457 30 V CA 0.247 62.569 62.300 0.037 0.000 1.069 30 V CB -0.217 31.642 31.823 0.059 0.000 0.944 30 V HN 0.736 nan 8.190 nan 0.000 0.449 31 G N -0.979 107.862 108.800 0.068 0.000 2.350 31 G HA2 0.470 6.495 3.960 3.442 0.000 0.305 31 G HA3 0.470 6.495 3.960 3.442 0.000 0.305 31 G C -1.175 173.782 174.900 0.095 0.000 1.479 31 G CA 0.230 45.375 45.100 0.075 0.000 0.949 31 G HN 0.768 nan 8.290 nan 0.000 0.651 32 S N -1.532 114.212 115.700 0.073 0.000 2.611 32 S HA 1.034 7.569 4.470 3.442 0.000 0.268 32 S C -0.072 174.544 174.600 0.026 0.000 1.156 32 S CA 0.805 59.047 58.200 0.071 0.000 0.817 32 S CB 1.354 64.601 63.200 0.080 0.000 1.122 32 S HN 2.862 nan 8.310 nan 0.000 0.466 33 G N 0.323 109.128 108.800 0.008 0.000 2.368 33 G HA2 0.550 6.575 3.960 3.442 0.000 0.302 33 G HA3 0.550 6.575 3.960 3.442 0.000 0.302 33 G C 0.567 175.433 174.900 -0.055 0.000 1.329 33 G CA 0.088 45.164 45.100 -0.040 0.000 0.935 33 G HN 1.489 nan 8.290 nan 0.000 0.590 34 A N -0.972 121.784 122.820 -0.106 0.000 1.986 34 A HA -0.003 6.383 4.320 3.442 0.000 0.220 34 A C 1.857 179.458 177.584 0.029 0.000 1.171 34 A CA 2.694 54.692 52.037 -0.065 0.000 0.640 34 A CB -0.585 18.355 19.000 -0.101 0.000 0.811 34 A HN 0.908 nan 8.150 nan 0.000 0.451 35 Y N -1.067 119.182 120.300 -0.084 0.000 2.517 35 Y HA 0.393 7.005 4.550 3.437 0.000 0.281 35 Y C 1.466 177.259 175.900 -0.179 0.000 1.125 35 Y CA -0.082 57.923 58.100 -0.159 0.000 1.283 35 Y CB -0.501 37.880 38.460 -0.132 0.000 1.042 35 Y HN 0.427 nan 8.280 nan 0.000 0.547 36 G N -1.304 107.502 108.800 0.011 0.000 2.320 36 G HA2 0.387 6.413 3.960 3.442 0.000 0.297 36 G HA3 0.387 6.413 3.960 3.442 0.000 0.297 36 G C -1.424 173.475 174.900 -0.003 0.000 1.344 36 G CA -0.812 44.251 45.100 -0.062 0.000 0.851 36 G HN -0.056 nan 8.290 nan 0.000 0.567 37 S N -1.458 114.250 115.700 0.014 0.000 2.566 37 S HA 0.847 7.383 4.470 3.442 0.000 0.298 37 S C -0.571 174.232 174.600 0.339 0.000 1.083 37 S CA -0.814 57.506 58.200 0.200 0.000 0.978 37 S CB 2.090 65.507 63.200 0.362 0.000 1.073 37 S HN 1.114 nan 8.310 nan 0.000 0.491 38 V N 0.742 120.860 119.914 0.340 0.000 2.656 38 V HA 0.507 6.693 4.120 3.442 0.000 0.307 38 V C -0.552 175.619 176.094 0.127 0.000 1.051 38 V CA -0.700 61.782 62.300 0.304 0.000 0.893 38 V CB 1.464 33.385 31.823 0.162 0.000 0.999 38 V HN 1.085 nan 8.190 nan 0.000 0.426 39 C N 3.019 122.299 119.300 -0.033 0.000 2.435 39 C HA 0.870 7.395 4.460 3.442 0.000 0.333 39 C C 0.896 175.844 174.990 -0.069 0.000 1.202 39 C CA -0.678 58.202 59.018 -0.230 0.000 1.830 39 C CB 1.197 28.568 27.740 -0.615 0.000 2.326 39 C HN 1.056 nan 8.230 nan 0.000 0.507 40 A N 1.955 124.751 122.820 -0.040 0.000 2.313 40 A HA 0.857 7.242 4.320 3.442 0.000 0.261 40 A C 0.017 177.612 177.584 0.018 0.000 1.090 40 A CA 0.273 52.319 52.037 0.016 0.000 0.807 40 A CB 0.297 19.321 19.000 0.041 0.000 1.055 40 A HN 1.851 nan 8.150 nan 0.000 0.492 41 A N -0.412 122.455 122.820 0.079 0.000 2.583 41 A HA 0.537 6.922 4.320 3.442 0.000 0.292 41 A C -1.361 176.357 177.584 0.223 0.000 1.045 41 A CA -0.497 51.625 52.037 0.142 0.000 0.672 41 A CB 0.315 19.393 19.000 0.131 0.000 1.283 41 A HN 1.541 nan 8.150 nan 0.000 0.419 42 F N 1.475 121.492 119.950 0.111 0.000 2.415 42 F HA 0.552 7.140 4.527 3.435 0.000 0.348 42 F C 0.022 175.905 175.800 0.137 0.000 1.119 42 F CA -0.323 57.737 58.000 0.099 0.000 1.069 42 F CB 1.236 40.269 39.000 0.055 0.000 1.124 42 F HN 0.587 nan 8.300 nan 0.000 0.472 43 D N 4.017 124.176 120.400 -0.402 0.000 2.422 43 D HA 0.079 6.784 4.640 3.442 0.000 0.227 43 D C 1.295 177.267 176.300 -0.547 0.000 1.190 43 D CA 0.135 53.949 54.000 -0.311 0.000 0.905 43 D CB 0.893 41.608 40.800 -0.141 0.000 1.034 43 D HN 0.663 nan 8.370 nan 0.000 0.507 44 T N 1.133 115.538 114.554 -0.248 0.000 2.897 44 T HA -0.231 6.184 4.350 3.442 0.000 0.271 44 T C 1.714 176.340 174.700 -0.123 0.000 1.084 44 T CA 1.071 63.138 62.100 -0.054 0.000 1.123 44 T CB -0.085 68.812 68.868 0.050 0.000 0.865 44 T HN 0.339 nan 8.240 nan 0.000 0.496 45 K N 1.279 121.557 120.400 -0.203 0.000 2.155 45 K HA -0.054 6.331 4.320 3.442 0.000 0.203 45 K C 2.244 178.773 176.600 -0.119 0.000 1.052 45 K CA 1.609 57.806 56.287 -0.151 0.000 0.948 45 K CB -0.062 32.334 32.500 -0.174 0.000 0.728 45 K HN 0.642 nan 8.250 nan 0.000 0.448 46 T N -5.476 108.980 114.554 -0.164 0.000 2.955 46 T HA 0.240 6.655 4.350 3.442 0.000 0.251 46 T C 1.191 175.809 174.700 -0.137 0.000 1.002 46 T CA 0.333 62.361 62.100 -0.121 0.000 0.970 46 T CB 0.765 69.569 68.868 -0.107 0.000 1.091 46 T HN 0.228 nan 8.240 nan 0.000 0.495 47 G N 1.616 110.240 108.800 -0.293 0.000 2.136 47 G HA2 -0.174 5.852 3.960 3.442 0.000 0.242 47 G HA3 -0.174 5.852 3.960 3.442 0.000 0.242 47 G C -0.212 174.477 174.900 -0.353 0.000 0.989 47 G CA 0.278 45.204 45.100 -0.291 0.000 0.682 47 G HN 0.676 nan 8.290 nan 0.000 0.522 48 L N 0.373 121.341 121.223 -0.425 0.000 2.331 48 L HA 0.674 7.080 4.340 3.442 0.000 0.275 48 L C 0.886 177.622 176.870 -0.223 0.000 1.022 48 L CA -1.351 53.378 54.840 -0.185 0.000 0.812 48 L CB 1.018 43.046 42.059 -0.052 0.000 1.257 48 L HN -0.057 nan 8.230 nan 0.000 0.435 49 R N 2.010 122.520 120.500 0.016 0.000 2.442 49 R HA 0.401 6.806 4.340 3.442 0.000 0.291 49 R C -0.493 175.839 176.300 0.054 0.000 1.069 49 R CA -0.250 55.905 56.100 0.092 0.000 1.022 49 R CB 0.860 31.251 30.300 0.151 0.000 0.976 49 R HN 0.534 nan 8.270 nan 0.000 0.443 50 V N -1.448 118.494 119.914 0.047 0.000 3.001 50 V HA 0.887 7.073 4.120 3.442 0.000 0.314 50 V C -0.278 175.828 176.094 0.019 0.000 1.099 50 V CA -1.356 60.952 62.300 0.013 0.000 0.989 50 V CB 2.111 33.924 31.823 -0.017 0.000 1.040 50 V HN 0.771 nan 8.190 nan 0.000 0.434 51 A N 2.098 124.919 122.820 0.001 0.000 2.292 51 A HA 0.833 7.219 4.320 3.442 0.000 0.319 51 A C -0.551 177.024 177.584 -0.015 0.000 1.206 51 A CA -0.633 51.410 52.037 0.009 0.000 0.835 51 A CB 1.267 20.277 19.000 0.016 0.000 1.164 51 A HN 1.343 nan 8.150 nan 0.000 0.505 52 V N 3.043 122.981 119.914 0.039 0.000 2.378 52 V HA 0.371 6.557 4.120 3.442 0.000 0.288 52 V C 0.086 176.342 176.094 0.270 0.000 1.016 52 V CA -0.587 61.782 62.300 0.115 0.000 0.840 52 V CB 1.340 33.291 31.823 0.213 0.000 0.994 52 V HN 0.901 nan 8.190 nan 0.000 0.431 53 K N 4.653 125.125 120.400 0.120 0.000 2.263 53 K HA 0.427 6.812 4.320 3.442 0.000 0.272 53 K C -0.288 176.222 176.600 -0.151 0.000 1.033 53 K CA -0.619 55.701 56.287 0.055 0.000 0.884 53 K CB 0.904 33.373 32.500 -0.051 0.000 1.107 53 K HN 0.632 nan 8.250 nan 0.000 0.460 54 K N 6.193 126.387 120.400 -0.342 0.000 2.262 54 K HA 0.210 6.595 4.320 3.442 0.000 0.282 54 K C -0.630 175.622 176.600 -0.579 0.000 1.066 54 K CA -0.528 55.246 56.287 -0.856 0.000 0.901 54 K CB 0.552 32.183 32.500 -1.449 0.000 1.089 54 K HN 0.593 nan 8.250 nan 0.000 0.476 55 L N 2.956 123.846 121.223 -0.555 0.000 2.416 55 L HA 0.085 6.491 4.340 3.442 0.000 0.272 55 L C 0.610 177.236 176.870 -0.407 0.000 1.161 55 L CA -0.210 54.379 54.840 -0.418 0.000 0.845 55 L CB 1.303 43.110 42.059 -0.420 0.000 1.119 55 L HN 0.622 nan 8.230 nan 0.000 0.464 56 S N 4.181 119.706 115.700 -0.293 0.000 2.513 56 S HA 0.271 6.806 4.470 3.442 0.000 0.276 56 S C 0.514 175.012 174.600 -0.171 0.000 1.254 56 S CA -0.531 57.542 58.200 -0.212 0.000 1.053 56 S CB 0.168 63.303 63.200 -0.108 0.000 0.958 56 S HN 0.690 nan 8.310 nan 0.000 0.491 57 R N 2.513 122.928 120.500 -0.141 0.000 3.322 57 R HA -0.106 6.299 4.340 3.442 0.000 0.253 57 R C -1.964 174.292 176.300 -0.074 0.000 0.987 57 R CA 0.630 56.699 56.100 -0.052 0.000 0.666 57 R CB -1.892 28.449 30.300 0.069 0.000 1.072 57 R HN 0.617 nan 8.270 nan 0.000 0.447 58 P HA -0.164 nan 4.420 nan 0.000 0.218 58 P C 0.473 177.334 177.300 -0.732 0.000 1.148 58 P CA 1.476 64.159 63.100 -0.695 0.000 0.822 58 P CB 0.053 31.086 31.700 -1.111 0.000 0.784 59 F N -0.738 119.182 119.950 -0.049 0.000 2.855 59 F HA 0.342 6.936 4.527 3.445 0.000 0.317 59 F C 1.990 177.782 175.800 -0.014 0.000 1.169 59 F CA -0.344 57.640 58.000 -0.026 0.000 1.299 59 F CB -0.291 38.660 39.000 -0.082 0.000 0.962 59 F HN -0.180 nan 8.300 nan 0.000 0.506 60 Q N 0.083 119.930 119.800 0.078 0.000 2.354 60 Q HA 0.101 6.506 4.340 3.442 0.000 0.203 60 Q C 0.735 176.715 176.000 -0.033 0.000 0.933 60 Q CA 0.667 56.475 55.803 0.009 0.000 0.901 60 Q CB 0.509 29.222 28.738 -0.042 0.000 1.007 60 Q HN 0.449 nan 8.270 nan 0.000 0.495 61 S N -1.648 114.027 115.700 -0.042 0.000 2.704 61 S HA 0.391 6.926 4.470 3.442 0.000 0.296 61 S C 0.798 175.440 174.600 0.071 0.000 1.138 61 S CA -0.770 57.413 58.200 -0.027 0.000 0.875 61 S CB 0.715 63.832 63.200 -0.138 0.000 1.151 61 S HN 0.033 nan 8.310 nan 0.000 0.500 62 I N 0.736 121.354 120.570 0.080 0.000 2.163 62 I HA -0.157 6.078 4.170 3.442 0.000 0.243 62 I C 1.961 178.111 176.117 0.055 0.000 1.085 62 I CA 1.208 62.588 61.300 0.133 0.000 1.347 62 I CB -0.191 37.895 38.000 0.143 0.000 1.044 62 I HN 0.614 nan 8.210 nan 0.000 0.408 63 I N -0.064 120.526 120.570 0.034 0.000 2.226 63 I HA -0.348 5.887 4.170 3.442 0.000 0.245 63 I C 2.496 178.632 176.117 0.031 0.000 1.100 63 I CA 1.919 63.227 61.300 0.012 0.000 1.374 63 I CB -1.418 36.607 38.000 0.042 0.000 1.057 63 I HN 0.404 nan 8.210 nan 0.000 0.413 64 H N 0.419 119.432 119.070 -0.095 0.000 2.321 64 H HA -0.125 6.497 4.556 3.444 0.000 0.300 64 H C 2.307 177.532 175.328 -0.171 0.000 1.087 64 H CA 1.184 57.148 56.048 -0.140 0.000 1.319 64 H CB 0.267 29.957 29.762 -0.120 0.000 1.379 64 H HN 0.328 nan 8.280 nan 0.000 0.501 65 A N 1.437 124.298 122.820 0.067 0.000 1.884 65 A HA -0.273 6.112 4.320 3.442 0.000 0.219 65 A C 2.243 179.735 177.584 -0.153 0.000 1.197 65 A CA 2.099 54.215 52.037 0.132 0.000 0.637 65 A CB -0.572 18.626 19.000 0.330 0.000 0.827 65 A HN 0.323 nan 8.150 nan 0.000 0.450 66 K N -1.009 119.093 120.400 -0.496 0.000 2.057 66 K HA -0.112 6.273 4.320 3.442 0.000 0.206 66 K C 2.391 178.782 176.600 -0.347 0.000 1.050 66 K CA 1.240 57.016 56.287 -0.852 0.000 0.935 66 K CB -0.172 31.815 32.500 -0.855 0.000 0.715 66 K HN 0.425 nan 8.250 nan 0.000 0.439 67 R N -0.213 120.140 120.500 -0.245 0.000 2.091 67 R HA -0.115 6.290 4.340 3.442 0.000 0.238 67 R C 2.183 178.354 176.300 -0.214 0.000 1.136 67 R CA 2.054 58.019 56.100 -0.226 0.000 0.959 67 R CB -0.266 29.848 30.300 -0.309 0.000 0.856 67 R HN 0.254 nan 8.270 nan 0.000 0.437 68 T N -0.285 114.146 114.554 -0.206 0.000 2.737 68 T HA -0.198 6.218 4.350 3.442 0.000 0.265 68 T C 1.435 176.104 174.700 -0.052 0.000 1.038 68 T CA 1.402 63.393 62.100 -0.182 0.000 1.144 68 T CB -0.469 68.232 68.868 -0.277 0.000 0.866 68 T HN 0.347 nan 8.240 nan 0.000 0.434 69 Y N 2.105 122.344 120.300 -0.101 0.000 2.128 69 Y HA -0.217 6.398 4.550 3.441 0.000 0.284 69 Y C 2.816 178.571 175.900 -0.242 0.000 1.154 69 Y CA 1.780 59.810 58.100 -0.117 0.000 1.149 69 Y CB -0.097 38.293 38.460 -0.117 0.000 0.976 69 Y HN -0.013 nan 8.280 nan 0.000 0.505 70 R N 0.522 120.921 120.500 -0.169 0.000 2.097 70 R HA -0.259 6.146 4.340 3.442 0.000 0.236 70 R C 2.346 178.580 176.300 -0.110 0.000 1.135 70 R CA 2.240 58.307 56.100 -0.055 0.000 0.934 70 R CB -0.566 29.808 30.300 0.124 0.000 0.846 70 R HN 0.501 nan 8.270 nan 0.000 0.431 71 E N -0.032 120.087 120.200 -0.135 0.000 2.077 71 E HA -0.208 6.207 4.350 3.442 0.000 0.193 71 E C 2.017 178.530 176.600 -0.145 0.000 0.989 71 E CA 1.112 57.428 56.400 -0.140 0.000 0.800 71 E CB -0.041 29.558 29.700 -0.169 0.000 0.746 71 E HN 0.247 nan 8.360 nan 0.000 0.452 72 L N 1.412 122.532 121.223 -0.171 0.000 1.989 72 L HA -0.195 6.210 4.340 3.442 0.000 0.211 72 L C 2.286 179.064 176.870 -0.152 0.000 1.071 72 L CA 1.734 56.480 54.840 -0.155 0.000 0.749 72 L CB -0.578 41.405 42.059 -0.127 0.000 0.890 72 L HN 0.028 nan 8.230 nan 0.000 0.431 73 R N -0.717 119.614 120.500 -0.282 0.000 2.080 73 R HA -0.163 6.242 4.340 3.442 0.000 0.236 73 R C 2.184 178.489 176.300 0.009 0.000 1.137 73 R CA 1.489 57.468 56.100 -0.202 0.000 0.943 73 R CB -1.426 28.600 30.300 -0.457 0.000 0.846 73 R HN 0.308 nan 8.270 nan 0.000 0.431 74 L N 1.042 122.252 121.223 -0.022 0.000 1.989 74 L HA -0.125 6.281 4.340 3.442 0.000 0.211 74 L C 2.397 179.234 176.870 -0.055 0.000 1.071 74 L CA 1.595 56.379 54.840 -0.094 0.000 0.749 74 L CB -0.850 41.170 42.059 -0.064 0.000 0.890 74 L HN 0.129 nan 8.230 nan 0.000 0.431 75 L N -1.185 120.014 121.223 -0.041 0.000 2.141 75 L HA -0.223 6.183 4.340 3.442 0.000 0.209 75 L C 2.440 179.341 176.870 0.052 0.000 1.094 75 L CA 1.025 55.856 54.840 -0.014 0.000 0.763 75 L CB -0.476 41.551 42.059 -0.053 0.000 0.908 75 L HN 0.274 nan 8.230 nan 0.000 0.437 76 K N -1.003 119.445 120.400 0.080 0.000 2.283 76 K HA -0.201 6.185 4.320 3.442 0.000 0.202 76 K C 1.896 178.597 176.600 0.169 0.000 1.048 76 K CA 0.983 57.372 56.287 0.171 0.000 0.948 76 K CB -0.008 32.598 32.500 0.177 0.000 0.742 76 K HN 0.291 nan 8.250 nan 0.000 0.458 77 H N -0.501 118.588 119.070 0.032 0.000 2.520 77 H HA 0.154 6.775 4.556 3.441 0.000 0.279 77 H C 0.072 175.440 175.328 0.066 0.000 0.990 77 H CA 0.195 56.259 56.048 0.026 0.000 1.288 77 H CB 0.402 30.101 29.762 -0.104 0.000 1.446 77 H HN -0.107 nan 8.280 nan 0.000 0.538 78 M N 1.735 121.400 119.600 0.109 0.000 2.251 78 M HA 0.136 6.682 4.480 3.442 0.000 0.346 78 M C -0.663 175.677 176.300 0.067 0.000 1.499 78 M CA 0.675 56.072 55.300 0.162 0.000 1.128 78 M CB 0.484 33.157 32.600 0.123 0.000 1.809 78 M HN 0.158 nan 8.290 nan 0.000 0.464 79 K N 2.851 123.274 120.400 0.038 0.000 2.752 79 K HA 0.320 6.705 4.320 3.442 0.000 0.199 79 K C -1.060 175.377 176.600 -0.271 0.000 1.069 79 K CA -0.302 55.941 56.287 -0.073 0.000 1.033 79 K CB 1.049 33.532 32.500 -0.028 0.000 1.229 79 K HN 0.559 nan 8.250 nan 0.000 0.572 80 H N 0.882 119.682 119.070 -0.449 0.000 3.086 80 H HA 0.092 6.713 4.556 3.442 0.000 0.353 80 H C -0.033 175.101 175.328 -0.324 0.000 1.134 80 H CA -0.292 55.407 56.048 -0.582 0.000 1.248 80 H CB 1.582 30.672 29.762 -1.120 0.000 1.878 80 H HN 0.390 nan 8.280 nan 0.000 0.527 81 E N 2.322 122.256 120.200 -0.443 0.000 2.130 81 E HA -0.197 6.218 4.350 3.442 0.000 0.196 81 E C 0.455 177.026 176.600 -0.048 0.000 0.998 81 E CA 1.882 58.150 56.400 -0.219 0.000 0.806 81 E CB 0.099 29.645 29.700 -0.257 0.000 0.738 81 E HN 0.532 nan 8.360 nan 0.000 0.459 82 N N -0.416 118.414 118.700 0.216 0.000 2.276 82 N HA 0.097 6.902 4.740 3.442 0.000 0.212 82 N C -1.312 174.189 175.510 -0.014 0.000 1.127 82 N CA -0.150 52.938 53.050 0.063 0.000 0.834 82 N CB 1.096 39.584 38.487 0.003 0.000 1.014 82 N HN -0.136 nan 8.380 nan 0.000 0.491 83 V N 0.958 120.869 119.914 -0.006 0.000 2.709 83 V HA 0.277 6.463 4.120 3.442 0.000 0.308 83 V C -0.006 176.073 176.094 -0.024 0.000 1.062 83 V CA -1.193 61.083 62.300 -0.039 0.000 0.901 83 V CB 2.125 33.913 31.823 -0.059 0.000 1.003 83 V HN 0.007 nan 8.190 nan 0.000 0.425 84 I N 3.514 124.071 120.570 -0.021 0.000 2.919 84 I HA 0.347 6.583 4.170 3.442 0.000 0.303 84 I C 0.859 176.979 176.117 0.005 0.000 1.221 84 I CA 1.115 62.405 61.300 -0.017 0.000 1.444 84 I CB 0.402 38.368 38.000 -0.056 0.000 1.331 84 I HN 0.788 nan 8.210 nan 0.000 0.572 85 G N 7.115 115.938 108.800 0.037 0.000 2.453 85 G HA2 0.493 6.519 3.960 3.442 0.000 0.323 85 G HA3 0.493 6.518 3.960 3.442 0.000 0.323 85 G C -1.116 173.820 174.900 0.061 0.000 1.198 85 G CA -0.883 44.251 45.100 0.056 0.000 0.959 85 G HN 0.636 nan 8.290 nan 0.000 0.482 86 L N 1.919 123.194 121.223 0.086 0.000 2.315 86 L HA 0.123 6.528 4.340 3.442 0.000 0.283 86 L C 0.884 177.864 176.870 0.184 0.000 1.089 86 L CA -0.702 54.188 54.840 0.084 0.000 0.833 86 L CB 1.261 43.377 42.059 0.096 0.000 1.170 86 L HN 0.419 nan 8.230 nan 0.000 0.442 87 L N 2.763 124.039 121.223 0.088 0.000 2.209 87 L HA 0.171 6.576 4.340 3.442 0.000 0.207 87 L C 0.287 177.301 176.870 0.240 0.000 1.094 87 L CA 1.264 56.184 54.840 0.134 0.000 0.790 87 L CB -0.292 41.767 42.059 0.000 0.000 0.932 87 L HN 0.606 nan 8.230 nan 0.000 0.447 88 D N -2.670 117.729 120.400 -0.002 0.000 2.706 88 D HA 0.352 7.057 4.640 3.442 0.000 0.227 88 D C -1.610 174.450 176.300 -0.400 0.000 1.233 88 D CA -0.178 53.742 54.000 -0.133 0.000 0.768 88 D CB 1.961 42.900 40.800 0.232 0.000 1.490 88 D HN -0.280 nan 8.370 nan 0.000 0.458 89 V N 3.456 123.026 119.914 -0.574 0.000 2.709 89 V HA 0.946 7.131 4.120 3.442 0.000 0.308 89 V C -1.563 174.485 176.094 -0.076 0.000 1.062 89 V CA -0.420 61.642 62.300 -0.396 0.000 0.901 89 V CB 1.248 32.791 31.823 -0.467 0.000 1.003 89 V HN 0.523 nan 8.190 nan 0.000 0.425 90 F N 2.338 122.332 119.950 0.073 0.000 2.686 90 F HA 0.881 7.414 4.527 3.344 0.000 0.311 90 F C -0.811 175.184 175.800 0.324 0.000 1.128 90 F CA -0.726 57.385 58.000 0.185 0.000 0.946 90 F CB 1.695 40.819 39.000 0.206 0.000 1.336 90 F HN 0.539 nan 8.300 nan 0.000 0.457 91 T N 1.437 116.374 114.554 0.639 0.000 2.952 91 T HA 0.491 6.906 4.350 3.442 0.000 0.305 91 T C -2.334 172.569 174.700 0.338 0.000 1.064 91 T CA -1.703 60.730 62.100 0.554 0.000 1.008 91 T CB 1.876 71.079 68.868 0.557 0.000 1.078 91 T HN 0.464 nan 8.240 nan 0.000 0.459 92 P HA 0.061 nan 4.420 nan 0.000 0.216 92 P C 0.325 177.498 177.300 -0.211 0.000 1.153 92 P CA 0.617 63.458 63.100 -0.431 0.000 0.858 92 P CB -0.169 31.436 31.700 -0.158 0.000 0.789 93 A N 0.075 122.936 122.820 0.069 0.000 2.587 93 A HA -0.087 6.299 4.320 3.442 0.000 0.233 93 A C 1.304 178.941 177.584 0.089 0.000 1.049 93 A CA 0.492 52.598 52.037 0.115 0.000 0.754 93 A CB -0.185 18.987 19.000 0.288 0.000 0.977 93 A HN 0.123 nan 8.150 nan 0.000 0.509 94 R N 0.172 120.706 120.500 0.057 0.000 2.312 94 R HA 0.138 6.543 4.340 3.442 0.000 0.205 94 R C 0.137 176.493 176.300 0.094 0.000 0.904 94 R CA 0.883 57.022 56.100 0.065 0.000 1.052 94 R CB 0.072 30.391 30.300 0.032 0.000 1.014 94 R HN 0.934 nan 8.270 nan 0.000 0.503 95 S N -1.899 113.832 115.700 0.052 0.000 2.636 95 S HA 0.081 6.617 4.470 3.442 0.000 0.266 95 S C 0.143 174.516 174.600 -0.377 0.000 1.147 95 S CA -0.908 57.264 58.200 -0.048 0.000 0.815 95 S CB 0.646 63.826 63.200 -0.033 0.000 1.119 95 S HN -0.037 nan 8.310 nan 0.000 0.470 96 L N 1.545 122.389 121.223 -0.632 0.000 2.127 96 L HA -0.001 6.405 4.340 3.442 0.000 0.211 96 L C 2.450 179.146 176.870 -0.290 0.000 1.089 96 L CA 2.333 56.710 54.840 -0.772 0.000 0.757 96 L CB -1.070 40.669 42.059 -0.533 0.000 0.899 96 L HN 0.823 nan 8.230 nan 0.000 0.434 97 E N -0.403 119.694 120.200 -0.173 0.000 2.072 97 E HA -0.199 6.217 4.350 3.442 0.000 0.190 97 E C 1.830 178.403 176.600 -0.045 0.000 0.982 97 E CA 1.248 57.594 56.400 -0.089 0.000 0.803 97 E CB -0.687 28.974 29.700 -0.065 0.000 0.755 97 E HN 0.646 nan 8.360 nan 0.000 0.453 98 E N 0.278 120.464 120.200 -0.023 0.000 2.472 98 E HA -0.059 6.356 4.350 3.442 0.000 0.200 98 E C -0.128 176.523 176.600 0.085 0.000 1.046 98 E CA -0.154 56.259 56.400 0.021 0.000 0.871 98 E CB -0.251 29.466 29.700 0.029 0.000 0.806 98 E HN 0.074 nan 8.360 nan 0.000 0.533 99 F N 1.782 121.662 119.950 -0.116 0.000 2.466 99 F HA 0.116 6.704 4.527 3.435 0.000 0.363 99 F C 0.668 176.497 175.800 0.047 0.000 1.109 99 F CA -0.122 57.843 58.000 -0.058 0.000 1.161 99 F CB 0.215 39.089 39.000 -0.210 0.000 1.117 99 F HN -0.214 nan 8.300 nan 0.000 0.539 100 N N 3.116 121.693 118.700 -0.204 0.000 1.986 100 N HA 0.028 6.833 4.740 3.442 0.000 0.227 100 N C -1.328 174.076 175.510 -0.176 0.000 1.387 100 N CA 0.029 52.979 53.050 -0.166 0.000 0.810 100 N CB 0.593 39.050 38.487 -0.050 0.000 1.140 100 N HN 0.490 nan 8.380 nan 0.000 0.504 101 D N 0.380 120.705 120.400 -0.124 0.000 2.879 101 D HA 0.419 7.124 4.640 3.442 0.000 0.236 101 D C -0.718 175.582 176.300 -0.000 0.000 1.171 101 D CA -0.233 53.694 54.000 -0.121 0.000 0.868 101 D CB 3.293 44.097 40.800 0.008 0.000 1.598 101 D HN -0.316 nan 8.370 nan 0.000 0.497 102 V N 2.509 122.268 119.914 -0.258 0.000 2.531 102 V HA 0.422 6.607 4.120 3.442 0.000 0.301 102 V C -1.151 174.647 176.094 -0.494 0.000 1.034 102 V CA -0.744 61.463 62.300 -0.155 0.000 0.865 102 V CB 1.254 33.018 31.823 -0.099 0.000 0.995 102 V HN 0.401 nan 8.190 nan 0.000 0.424 103 Y N 4.314 124.326 120.300 -0.480 0.000 2.393 103 Y HA 0.731 7.226 4.550 3.242 0.000 0.341 103 Y C -0.105 175.408 175.900 -0.646 0.000 0.988 103 Y CA -0.886 56.804 58.100 -0.682 0.000 1.078 103 Y CB 1.908 39.617 38.460 -1.251 0.000 1.203 103 Y HN 0.424 nan 8.280 nan 0.000 0.453 104 L N 3.925 124.971 121.223 -0.294 0.000 2.341 104 L HA 0.738 7.143 4.340 3.442 0.000 0.278 104 L C -1.083 175.677 176.870 -0.184 0.000 1.005 104 L CA -1.087 53.603 54.840 -0.250 0.000 0.818 104 L CB 1.686 43.623 42.059 -0.204 0.000 1.259 104 L HN 0.314 nan 8.230 nan 0.000 0.418 105 V N 1.384 121.190 119.914 -0.180 0.000 2.495 105 V HA 0.703 6.889 4.120 3.442 0.000 0.298 105 V C 0.147 176.180 176.094 -0.102 0.000 1.031 105 V CA -0.404 61.811 62.300 -0.141 0.000 0.871 105 V CB 1.908 33.632 31.823 -0.165 0.000 0.988 105 V HN 0.935 nan 8.190 nan 0.000 0.432 106 T N -0.029 114.474 114.554 -0.086 0.000 2.838 106 T HA 0.502 6.918 4.350 3.442 0.000 0.292 106 T C -0.333 174.327 174.700 -0.066 0.000 1.113 106 T CA -0.806 61.257 62.100 -0.061 0.000 1.008 106 T CB 1.375 70.222 68.868 -0.035 0.000 1.259 106 T HN 0.573 nan 8.240 nan 0.000 0.520 107 H N 0.185 119.253 119.070 -0.002 0.000 2.972 107 H HA 0.170 6.794 4.556 3.447 0.000 0.343 107 H C 0.040 175.374 175.328 0.009 0.000 1.054 107 H CA 0.011 56.064 56.048 0.008 0.000 1.412 107 H CB 0.647 30.415 29.762 0.009 0.000 1.385 107 H HN 0.450 nan 8.280 nan 0.000 0.600 108 L N 2.854 124.164 121.223 0.146 0.000 2.417 108 L HA 0.000 6.406 4.340 3.442 0.000 0.268 108 L C 1.013 177.967 176.870 0.141 0.000 1.158 108 L CA -0.100 54.814 54.840 0.123 0.000 0.819 108 L CB 0.582 42.707 42.059 0.110 0.000 1.112 108 L HN 0.566 nan 8.230 nan 0.000 0.458 109 M N 3.727 123.418 119.600 0.151 0.000 2.493 109 M HA 0.237 6.782 4.480 3.442 0.000 0.244 109 M C 1.251 177.629 176.300 0.131 0.000 1.182 109 M CA 0.600 55.992 55.300 0.154 0.000 0.981 109 M CB -1.288 31.452 32.600 0.233 0.000 1.551 109 M HN 0.942 nan 8.290 nan 0.000 0.476 110 G N 1.505 110.372 108.800 0.112 0.000 2.815 110 G HA2 -0.314 5.711 3.960 3.442 0.000 0.326 110 G HA3 -0.314 5.711 3.960 3.442 0.000 0.326 110 G C 0.243 175.193 174.900 0.083 0.000 1.191 110 G CA 0.878 46.030 45.100 0.088 0.000 0.965 110 G HN 0.780 nan 8.290 nan 0.000 0.564 111 A N -0.434 122.426 122.820 0.066 0.000 2.701 111 A HA 0.758 7.144 4.320 3.442 0.000 0.290 111 A C -0.677 176.911 177.584 0.007 0.000 1.267 111 A CA 0.873 52.923 52.037 0.022 0.000 0.709 111 A CB 0.943 19.940 19.000 -0.004 0.000 1.352 111 A HN 1.694 nan 8.150 nan 0.000 0.519 112 D N -1.888 118.465 120.400 -0.079 0.000 2.467 112 D HA 0.451 7.156 4.640 3.442 0.000 0.245 112 D C 0.508 176.770 176.300 -0.063 0.000 1.038 112 D CA -0.608 53.336 54.000 -0.092 0.000 1.038 112 D CB 0.752 41.380 40.800 -0.285 0.000 1.278 112 D HN 0.338 nan 8.370 nan 0.000 0.564 113 L N 0.743 121.931 121.223 -0.059 0.000 2.201 113 L HA 0.028 6.434 4.340 3.442 0.000 0.212 113 L C 1.622 178.462 176.870 -0.050 0.000 1.105 113 L CA 1.678 56.485 54.840 -0.054 0.000 0.775 113 L CB -1.094 40.922 42.059 -0.071 0.000 0.913 113 L HN 0.663 nan 8.230 nan 0.000 0.440 114 N N -0.794 117.869 118.700 -0.062 0.000 2.104 114 N HA -0.245 6.560 4.740 3.442 0.000 0.190 114 N C 1.486 176.987 175.510 -0.015 0.000 1.024 114 N CA 1.570 54.601 53.050 -0.032 0.000 0.853 114 N CB -0.036 38.423 38.487 -0.047 0.000 1.008 114 N HN 0.584 nan 8.380 nan 0.000 0.424 115 N N 0.439 119.121 118.700 -0.031 0.000 2.006 115 N HA -0.162 6.643 4.740 3.442 0.000 0.196 115 N C 1.690 177.202 175.510 0.004 0.000 1.057 115 N CA 1.356 54.398 53.050 -0.013 0.000 0.853 115 N CB -0.240 38.235 38.487 -0.021 0.000 1.051 115 N HN 0.086 nan 8.380 nan 0.000 0.423 116 I N 1.106 121.680 120.570 0.007 0.000 2.161 116 I HA -0.339 5.897 4.170 3.442 0.000 0.246 116 I C 2.136 178.264 176.117 0.019 0.000 1.048 116 I CA 1.301 62.615 61.300 0.023 0.000 1.314 116 I CB -0.626 37.386 38.000 0.020 0.000 1.014 116 I HN 0.063 nan 8.210 nan 0.000 0.418 117 V N 0.255 120.172 119.914 0.005 0.000 2.332 117 V HA -0.340 5.845 4.120 3.442 0.000 0.248 117 V C 2.793 178.900 176.094 0.021 0.000 1.055 117 V CA 2.713 65.019 62.300 0.010 0.000 1.038 117 V CB -1.597 30.236 31.823 0.017 0.000 0.651 117 V HN 0.614 nan 8.190 nan 0.000 0.450 118 K N -0.315 120.099 120.400 0.024 0.000 2.007 118 K HA -0.206 6.179 4.320 3.442 0.000 0.206 118 K C 2.066 178.680 176.600 0.024 0.000 1.047 118 K CA 1.791 58.093 56.287 0.025 0.000 0.937 118 K CB -1.600 30.916 32.500 0.027 0.000 0.718 118 K HN 0.695 nan 8.250 nan 0.000 0.438 119 C N 1.063 120.378 119.300 0.025 0.000 2.432 119 C HA 0.106 6.631 4.460 3.442 0.000 0.282 119 C C 1.221 176.231 174.990 0.033 0.000 1.388 119 C CA 0.232 59.266 59.018 0.027 0.000 1.777 119 C CB -1.221 26.535 27.740 0.027 0.000 1.882 119 C HN 0.831 nan 8.230 nan 0.000 0.520 120 Q N 0.643 120.467 119.800 0.041 0.000 2.456 120 Q HA 0.607 7.013 4.340 3.442 0.000 0.284 120 Q C -1.013 175.016 176.000 0.049 0.000 1.061 120 Q CA -0.882 54.950 55.803 0.049 0.000 0.799 120 Q CB 1.370 30.147 28.738 0.066 0.000 1.445 120 Q HN 0.312 nan 8.270 nan 0.000 0.411 121 K N 0.842 121.272 120.400 0.050 0.000 2.109 121 K HA 0.681 7.066 4.320 3.442 0.000 0.243 121 K C -1.106 175.541 176.600 0.079 0.000 1.006 121 K CA -0.630 55.687 56.287 0.049 0.000 0.917 121 K CB 0.992 33.515 32.500 0.038 0.000 1.081 121 K HN 0.619 nan 8.250 nan 0.000 0.468 122 L N 0.982 122.252 121.223 0.079 0.000 2.365 122 L HA 0.386 6.792 4.340 3.442 0.000 0.273 122 L C 0.173 177.121 176.870 0.130 0.000 1.000 122 L CA -1.205 53.712 54.840 0.130 0.000 0.819 122 L CB 2.053 44.150 42.059 0.063 0.000 1.284 122 L HN 0.911 nan 8.230 nan 0.000 0.418 123 T N -1.089 113.571 114.554 0.177 0.000 2.802 123 T HA -0.047 6.368 4.350 3.442 0.000 0.305 123 T C 0.810 175.610 174.700 0.167 0.000 1.053 123 T CA 0.157 62.345 62.100 0.147 0.000 1.058 123 T CB 0.890 69.836 68.868 0.130 0.000 0.988 123 T HN 0.790 nan 8.240 nan 0.000 0.539 124 D N 0.508 120.993 120.400 0.142 0.000 2.149 124 D HA -0.073 6.632 4.640 3.442 0.000 0.201 124 D C 1.690 178.096 176.300 0.177 0.000 0.972 124 D CA 1.476 55.577 54.000 0.167 0.000 0.835 124 D CB -0.230 40.664 40.800 0.156 0.000 0.966 124 D HN 0.764 nan 8.370 nan 0.000 0.476 125 D N -1.351 119.142 120.400 0.156 0.000 2.144 125 D HA -0.215 6.491 4.640 3.442 0.000 0.199 125 D C 1.931 178.401 176.300 0.283 0.000 0.984 125 D CA 1.286 55.392 54.000 0.177 0.000 0.834 125 D CB -0.190 40.678 40.800 0.113 0.000 0.955 125 D HN 0.428 nan 8.370 nan 0.000 0.465 126 H N -0.875 118.282 119.070 0.145 0.000 2.276 126 H HA -0.093 6.529 4.556 3.442 0.000 0.301 126 H C 2.140 177.574 175.328 0.177 0.000 1.073 126 H CA 1.402 57.552 56.048 0.171 0.000 1.311 126 H CB 0.098 29.934 29.762 0.123 0.000 1.379 126 H HN 0.027 nan 8.280 nan 0.000 0.494 127 V N 1.212 121.238 119.914 0.186 0.000 2.250 127 V HA -0.364 5.822 4.120 3.442 0.000 0.250 127 V C 2.420 178.644 176.094 0.217 0.000 1.060 127 V CA 2.270 64.655 62.300 0.141 0.000 1.030 127 V CB -0.727 31.202 31.823 0.176 0.000 0.643 127 V HN 0.522 nan 8.190 nan 0.000 0.445 128 Q N -1.352 118.569 119.800 0.202 0.000 2.045 128 Q HA -0.246 6.159 4.340 3.442 0.000 0.206 128 Q C 2.171 178.280 176.000 0.182 0.000 0.991 128 Q CA 2.293 58.177 55.803 0.135 0.000 0.851 128 Q CB -0.353 28.396 28.738 0.017 0.000 0.911 128 Q HN 0.622 nan 8.270 nan 0.000 0.418 129 F N 0.989 120.875 119.950 -0.107 0.000 2.095 129 F HA -0.210 6.383 4.527 3.443 0.000 0.298 129 F C 1.767 177.491 175.800 -0.126 0.000 1.104 129 F CA 1.332 59.120 58.000 -0.354 0.000 1.232 129 F CB -0.357 38.561 39.000 -0.137 0.000 0.987 129 F HN 0.013 nan 8.300 nan 0.000 0.475 130 L N -0.489 120.705 121.223 -0.048 0.000 2.027 130 L HA -0.246 6.160 4.340 3.442 0.000 0.206 130 L C 2.403 179.184 176.870 -0.149 0.000 1.074 130 L CA 0.884 55.617 54.840 -0.178 0.000 0.745 130 L CB -0.608 41.359 42.059 -0.152 0.000 0.898 130 L HN 0.105 nan 8.230 nan 0.000 0.433 131 I N -1.318 119.253 120.570 0.001 0.000 2.500 131 I HA -0.265 5.970 4.170 3.442 0.000 0.252 131 I C 2.465 178.515 176.117 -0.112 0.000 1.142 131 I CA 1.241 62.566 61.300 0.042 0.000 1.451 131 I CB -1.145 37.024 38.000 0.283 0.000 1.093 131 I HN 0.263 nan 8.210 nan 0.000 0.430 132 Y N 2.531 122.674 120.300 -0.261 0.000 2.128 132 Y HA -0.285 6.331 4.550 3.443 0.000 0.284 132 Y C 2.682 178.332 175.900 -0.417 0.000 1.154 132 Y CA 1.941 59.678 58.100 -0.605 0.000 1.149 132 Y CB -0.341 37.852 38.460 -0.445 0.000 0.976 132 Y HN 0.209 nan 8.280 nan 0.000 0.505 133 Q N -0.128 119.400 119.800 -0.454 0.000 2.119 133 Q HA -0.134 6.272 4.340 3.442 0.000 0.201 133 Q C 2.321 178.094 176.000 -0.379 0.000 0.972 133 Q CA 1.893 57.420 55.803 -0.460 0.000 0.847 133 Q CB -0.141 28.325 28.738 -0.454 0.000 0.903 133 Q HN 0.576 nan 8.270 nan 0.000 0.433 134 I N 0.401 120.780 120.570 -0.317 0.000 2.226 134 I HA -0.282 5.954 4.170 3.442 0.000 0.245 134 I C 2.004 177.948 176.117 -0.287 0.000 1.100 134 I CA 1.118 62.266 61.300 -0.254 0.000 1.374 134 I CB -0.146 37.739 38.000 -0.192 0.000 1.057 134 I HN 0.178 nan 8.210 nan 0.000 0.413 135 L N 0.007 121.024 121.223 -0.344 0.000 2.217 135 L HA -0.119 6.287 4.340 3.442 0.000 0.211 135 L C 2.688 179.343 176.870 -0.359 0.000 1.107 135 L CA 0.869 55.511 54.840 -0.330 0.000 0.783 135 L CB -0.477 41.382 42.059 -0.333 0.000 0.919 135 L HN 0.169 nan 8.230 nan 0.000 0.442 136 R N 0.398 120.612 120.500 -0.477 0.000 2.070 136 R HA -0.143 6.263 4.340 3.442 0.000 0.232 136 R C 2.330 178.445 176.300 -0.309 0.000 1.138 136 R CA 1.644 57.524 56.100 -0.365 0.000 0.936 136 R CB -0.694 29.346 30.300 -0.433 0.000 0.839 136 R HN 0.339 nan 8.270 nan 0.000 0.429 137 G N 1.159 109.749 108.800 -0.349 0.000 2.505 137 G HA2 -0.287 5.738 3.960 3.442 0.000 0.220 137 G HA3 -0.287 5.738 3.960 3.442 0.000 0.220 137 G C 1.465 176.161 174.900 -0.340 0.000 1.145 137 G CA 0.936 45.755 45.100 -0.469 0.000 0.761 137 G HN 0.273 nan 8.290 nan 0.000 0.571 138 L N -0.059 120.980 121.223 -0.307 0.000 2.109 138 L HA 0.005 6.411 4.340 3.442 0.000 0.207 138 L C 2.859 179.502 176.870 -0.378 0.000 1.086 138 L CA 1.262 55.871 54.840 -0.384 0.000 0.760 138 L CB -0.328 41.456 42.059 -0.458 0.000 0.910 138 L HN 0.283 nan 8.230 nan 0.000 0.437 139 K N -0.246 120.013 120.400 -0.236 0.000 2.074 139 K HA -0.294 6.092 4.320 3.442 0.000 0.209 139 K C 2.228 178.809 176.600 -0.031 0.000 1.048 139 K CA 2.012 58.242 56.287 -0.094 0.000 0.926 139 K CB -0.306 32.169 32.500 -0.043 0.000 0.713 139 K HN 0.181 nan 8.250 nan 0.000 0.444 140 Y N 1.071 121.238 120.300 -0.222 0.000 2.163 140 Y HA -0.150 6.465 4.550 3.442 0.000 0.288 140 Y C 1.923 177.764 175.900 -0.099 0.000 1.136 140 Y CA 1.640 59.631 58.100 -0.182 0.000 1.147 140 Y CB -0.094 38.094 38.460 -0.453 0.000 0.987 140 Y HN 0.009 nan 8.280 nan 0.000 0.509 141 I N -0.512 120.055 120.570 -0.004 0.000 2.179 141 I HA -0.370 5.866 4.170 3.442 0.000 0.242 141 I C 2.262 178.420 176.117 0.069 0.000 1.088 141 I CA 1.819 63.124 61.300 0.008 0.000 1.357 141 I CB -0.581 37.449 38.000 0.050 0.000 1.051 141 I HN 0.342 nan 8.210 nan 0.000 0.409 142 H N -0.124 118.925 119.070 -0.034 0.000 2.421 142 H HA -0.141 6.480 4.556 3.442 0.000 0.298 142 H C 2.502 177.808 175.328 -0.037 0.000 1.087 142 H CA 1.220 57.258 56.048 -0.017 0.000 1.330 142 H CB 0.050 29.813 29.762 0.002 0.000 1.388 142 H HN 0.404 nan 8.280 nan 0.000 0.526 143 S N 0.645 116.373 115.700 0.047 0.000 2.442 143 S HA -0.075 6.461 4.470 3.442 0.000 0.236 143 S C 2.010 176.590 174.600 -0.033 0.000 1.007 143 S CA 0.722 58.915 58.200 -0.012 0.000 0.965 143 S CB 0.002 63.171 63.200 -0.052 0.000 0.773 143 S HN 0.408 nan 8.310 nan 0.000 0.504 144 A N 0.806 123.588 122.820 -0.063 0.000 2.337 144 A HA 0.279 6.665 4.320 3.442 0.000 0.227 144 A C 0.506 178.127 177.584 0.063 0.000 1.259 144 A CA 0.135 52.168 52.037 -0.007 0.000 0.870 144 A CB -0.431 18.515 19.000 -0.090 0.000 0.927 144 A HN 0.398 nan 8.150 nan 0.000 0.497 145 D N -0.905 119.519 120.400 0.040 0.000 2.870 145 D HA -0.153 6.552 4.640 3.442 0.000 0.228 145 D C -0.453 175.876 176.300 0.050 0.000 1.147 145 D CA 0.944 54.963 54.000 0.031 0.000 0.757 145 D CB -1.029 39.784 40.800 0.021 0.000 1.091 145 D HN 0.515 nan 8.370 nan 0.000 0.429 146 I N 0.908 121.517 120.570 0.066 0.000 2.359 146 I HA 0.319 6.555 4.170 3.442 0.000 0.294 146 I C 0.820 177.009 176.117 0.120 0.000 0.987 146 I CA -0.578 60.768 61.300 0.076 0.000 1.225 146 I CB 1.429 39.453 38.000 0.040 0.000 1.366 146 I HN -0.112 nan 8.210 nan 0.000 0.466 147 I N 5.200 125.829 120.570 0.098 0.000 2.354 147 I HA 0.178 6.413 4.170 3.442 0.000 0.292 147 I C 1.044 177.279 176.117 0.196 0.000 0.989 147 I CA -0.300 61.093 61.300 0.155 0.000 1.188 147 I CB 1.383 39.455 38.000 0.119 0.000 1.342 147 I HN 0.670 nan 8.210 nan 0.000 0.457 148 H N 6.243 125.411 119.070 0.163 0.000 2.326 148 H HA -0.042 6.580 4.556 3.442 0.000 0.301 148 H C 1.150 176.542 175.328 0.107 0.000 1.081 148 H CA 2.063 58.175 56.048 0.107 0.000 1.334 148 H CB 0.265 30.076 29.762 0.082 0.000 1.385 148 H HN 0.599 nan 8.280 nan 0.000 0.504 149 R N -1.734 118.978 120.500 0.355 0.000 3.746 149 R HA -0.196 6.210 4.340 3.442 0.000 0.465 149 R C -0.278 176.175 176.300 0.256 0.000 0.725 149 R CA 1.310 57.557 56.100 0.246 0.000 1.545 149 R CB -1.584 28.838 30.300 0.204 0.000 2.197 149 R HN 0.434 nan 8.270 nan 0.000 0.438 150 D N 0.319 121.007 120.400 0.481 0.000 2.837 150 D HA 0.228 6.933 4.640 3.442 0.000 0.340 150 D C -0.432 175.963 176.300 0.158 0.000 1.451 150 D CA -0.193 53.997 54.000 0.316 0.000 0.798 150 D CB 0.375 41.331 40.800 0.261 0.000 1.169 150 D HN 0.089 nan 8.370 nan 0.000 0.449 151 L N 2.047 123.203 121.223 -0.111 0.000 2.584 151 L HA 0.089 6.495 4.340 3.442 0.000 0.272 151 L C 0.442 177.195 176.870 -0.195 0.000 1.195 151 L CA 0.952 55.592 54.840 -0.333 0.000 0.920 151 L CB 0.095 41.993 42.059 -0.267 0.000 1.173 151 L HN 0.210 nan 8.230 nan 0.000 0.489 152 K N 2.754 122.970 120.400 -0.307 0.000 2.642 152 K HA 0.348 6.733 4.320 3.442 0.000 0.290 152 K C -2.812 173.537 176.600 -0.419 0.000 1.006 152 K CA -1.377 54.556 56.287 -0.590 0.000 0.869 152 K CB 1.089 33.284 32.500 -0.508 0.000 1.499 152 K HN -0.082 nan 8.250 nan 0.000 0.403 153 P HA -0.188 nan 4.420 nan 0.000 0.219 153 P C 1.032 178.242 177.300 -0.150 0.000 1.146 153 P CA 1.589 64.551 63.100 -0.231 0.000 0.808 153 P CB 0.079 31.688 31.700 -0.152 0.000 0.779 154 S N -2.128 113.484 115.700 -0.146 0.000 2.607 154 S HA 0.028 6.564 4.470 3.442 0.000 0.224 154 S C 1.161 175.762 174.600 0.002 0.000 0.969 154 S CA 0.350 58.465 58.200 -0.142 0.000 0.927 154 S CB -1.230 61.879 63.200 -0.151 0.000 0.772 154 S HN 0.192 nan 8.310 nan 0.000 0.533 155 N N 0.701 119.454 118.700 0.088 0.000 2.273 155 N HA 0.378 7.184 4.740 3.442 0.000 0.231 155 N C -1.157 174.464 175.510 0.185 0.000 1.134 155 N CA -0.095 53.119 53.050 0.273 0.000 0.856 155 N CB 0.434 39.038 38.487 0.195 0.000 1.068 155 N HN 0.332 nan 8.380 nan 0.000 0.510 156 L N 1.236 122.534 121.223 0.126 0.000 2.377 156 L HA 0.603 7.008 4.340 3.442 0.000 0.270 156 L C -0.554 176.386 176.870 0.117 0.000 0.991 156 L CA -0.799 54.077 54.840 0.060 0.000 0.851 156 L CB 1.579 43.609 42.059 -0.048 0.000 1.218 156 L HN -0.033 nan 8.230 nan 0.000 0.420 157 A N 3.961 126.889 122.820 0.180 0.000 2.301 157 A HA 0.832 7.217 4.320 3.442 0.000 0.312 157 A C -0.399 177.230 177.584 0.075 0.000 1.182 157 A CA -0.427 51.729 52.037 0.198 0.000 0.826 157 A CB 1.035 20.205 19.000 0.284 0.000 1.134 157 A HN 0.418 nan 8.150 nan 0.000 0.501 158 V N 2.765 122.713 119.914 0.057 0.000 2.638 158 V HA 0.435 6.620 4.120 3.442 0.000 0.306 158 V C -0.387 175.740 176.094 0.054 0.000 1.052 158 V CA -1.166 61.154 62.300 0.034 0.000 0.885 158 V CB 1.606 33.441 31.823 0.021 0.000 0.999 158 V HN 1.052 nan 8.190 nan 0.000 0.424 159 N N 2.093 120.825 118.700 0.054 0.000 2.448 159 N HA 0.262 7.068 4.740 3.442 0.000 0.274 159 N C 0.680 176.234 175.510 0.074 0.000 1.239 159 N CA -0.517 52.569 53.050 0.060 0.000 0.982 159 N CB 0.603 39.117 38.487 0.045 0.000 1.199 159 N HN 0.665 nan 8.380 nan 0.000 0.576 160 E N -1.019 119.220 120.200 0.065 0.000 2.209 160 E HA -0.165 6.251 4.350 3.442 0.000 0.196 160 E C -0.033 176.609 176.600 0.070 0.000 0.993 160 E CA 1.502 57.939 56.400 0.062 0.000 0.819 160 E CB -0.290 29.440 29.700 0.049 0.000 0.745 160 E HN 0.561 nan 8.360 nan 0.000 0.477 161 D N -0.639 119.809 120.400 0.080 0.000 2.328 161 D HA 0.087 6.792 4.640 3.442 0.000 0.226 161 D C 0.043 176.455 176.300 0.187 0.000 1.066 161 D CA 0.108 54.168 54.000 0.101 0.000 0.861 161 D CB 0.034 40.887 40.800 0.088 0.000 0.912 161 D HN 0.177 nan 8.370 nan 0.000 0.521 162 C N 0.665 120.082 119.300 0.195 0.000 4.473 162 C HA -0.193 6.333 4.460 3.442 0.000 0.272 162 C C 0.634 175.729 174.990 0.174 0.000 1.434 162 C CA -0.230 58.957 59.018 0.282 0.000 1.761 162 C CB -2.328 25.706 27.740 0.491 0.000 1.564 162 C HN 0.405 nan 8.230 nan 0.000 0.725 163 E N 0.191 120.468 120.200 0.129 0.000 2.415 163 E HA 0.335 6.750 4.350 3.442 0.000 0.260 163 E C -0.041 176.516 176.600 -0.072 0.000 1.016 163 E CA 0.207 56.606 56.400 -0.003 0.000 0.924 163 E CB 0.530 30.249 29.700 0.031 0.000 0.961 163 E HN 0.599 nan 8.360 nan 0.000 0.459 164 L N 3.644 124.767 121.223 -0.167 0.000 2.329 164 L HA 0.442 6.847 4.340 3.442 0.000 0.279 164 L C -0.946 175.859 176.870 -0.109 0.000 1.014 164 L CA -0.557 54.201 54.840 -0.137 0.000 0.814 164 L CB 0.842 42.781 42.059 -0.200 0.000 1.257 164 L HN 0.351 nan 8.230 nan 0.000 0.424 165 K N 5.420 125.784 120.400 -0.061 0.000 2.345 165 K HA 0.527 6.913 4.320 3.442 0.000 0.255 165 K C -1.136 175.447 176.600 -0.029 0.000 0.934 165 K CA -0.575 55.684 56.287 -0.046 0.000 0.801 165 K CB 2.312 34.793 32.500 -0.031 0.000 1.137 165 K HN 0.529 nan 8.250 nan 0.000 0.424 166 I N 5.594 126.141 120.570 -0.039 0.000 2.441 166 I HA 0.233 6.468 4.170 3.442 0.000 0.287 166 I C 0.167 176.299 176.117 0.025 0.000 1.049 166 I CA -0.236 61.057 61.300 -0.012 0.000 1.381 166 I CB 0.331 38.318 38.000 -0.023 0.000 1.409 166 I HN 0.497 nan 8.210 nan 0.000 0.523 167 L N 2.961 124.223 121.223 0.064 0.000 2.363 167 L HA 0.761 7.167 4.340 3.442 0.000 0.239 167 L C -1.093 175.847 176.870 0.116 0.000 1.172 167 L CA -0.835 54.014 54.840 0.014 0.000 1.126 167 L CB 1.381 43.326 42.059 -0.190 0.000 1.616 167 L HN 0.263 nan 8.230 nan 0.000 0.457 168 D N -0.840 119.535 120.400 -0.041 0.000 2.364 168 D HA 0.317 7.022 4.640 3.442 0.000 0.251 168 D C 0.001 176.290 176.300 -0.020 0.000 1.282 168 D CA -0.274 53.740 54.000 0.023 0.000 0.927 168 D CB 0.880 41.644 40.800 -0.061 0.000 1.267 168 D HN 0.502 nan 8.370 nan 0.000 0.531 169 F N 1.243 121.221 119.950 0.048 0.000 2.333 169 F HA 0.069 6.660 4.527 3.440 0.000 0.300 169 F C 2.122 177.945 175.800 0.039 0.000 1.083 169 F CA 0.734 58.754 58.000 0.035 0.000 1.395 169 F CB -0.019 38.995 39.000 0.024 0.000 1.056 169 F HN 0.338 nan 8.300 nan 0.000 0.529 170 G N 0.705 109.634 108.800 0.215 0.000 2.224 170 G HA2 0.123 6.149 3.960 3.442 0.000 0.239 170 G HA3 0.123 6.149 3.960 3.442 0.000 0.239 170 G C 0.449 175.444 174.900 0.159 0.000 1.240 170 G CA -0.212 44.988 45.100 0.166 0.000 0.896 170 G HN 0.373 nan 8.290 nan 0.000 0.496 171 L N 1.355 122.632 121.223 0.090 0.000 3.184 171 L HA 0.526 6.932 4.340 3.442 0.000 0.283 171 L C 0.786 177.569 176.870 -0.143 0.000 1.218 171 L CA 0.435 55.308 54.840 0.056 0.000 1.028 171 L CB -0.301 41.790 42.059 0.053 0.000 1.400 171 L HN 0.831 nan 8.230 nan 0.000 0.591 184 A N 0.095 122.109 122.820 -1.343 0.000 2.561 184 A HA 0.349 6.735 4.320 3.442 0.000 0.234 184 A C 1.610 178.968 177.584 -0.377 0.000 1.055 184 A CA 1.423 52.934 52.037 -0.878 0.000 0.756 184 A CB 0.290 18.610 19.000 -1.134 0.000 0.986 184 A HN 0.491 nan 8.150 nan 0.000 0.505 185 T N 1.296 115.773 114.554 -0.128 0.000 2.788 185 T HA -0.183 6.233 4.350 3.442 0.000 0.268 185 T C 2.005 176.791 174.700 0.143 0.000 1.044 185 T CA 2.043 64.185 62.100 0.070 0.000 1.139 185 T CB -0.295 68.608 68.868 0.058 0.000 0.867 185 T HN 0.861 nan 8.240 nan 0.000 0.454 186 R N -0.097 120.422 120.500 0.030 0.000 2.200 186 R HA -0.109 6.297 4.340 3.442 0.000 0.234 186 R C 1.842 178.258 176.300 0.193 0.000 1.127 186 R CA 1.362 57.497 56.100 0.058 0.000 0.989 186 R CB -0.761 29.551 30.300 0.020 0.000 0.869 186 R HN 0.358 nan 8.270 nan 0.000 0.459 187 W N 0.489 121.800 121.300 0.019 0.000 2.350 187 W HA -0.103 6.624 4.660 3.444 0.000 0.289 187 W C 0.945 177.268 176.519 -0.327 0.000 1.215 187 W CA 0.531 57.759 57.345 -0.194 0.000 1.236 187 W CB -0.638 28.605 29.460 -0.362 0.000 1.130 187 W HN 0.200 nan 8.180 nan 0.000 0.541 188 Y N -1.365 119.161 120.300 0.377 0.000 2.467 188 Y HA 0.256 6.872 4.550 3.444 0.000 0.250 188 Y C 1.272 177.388 175.900 0.361 0.000 1.155 188 Y CA -0.518 57.791 58.100 0.348 0.000 1.249 188 Y CB -0.337 38.259 38.460 0.226 0.000 1.146 188 Y HN -0.368 nan 8.280 nan 0.000 0.524 189 R N 1.699 122.376 120.500 0.295 0.000 2.438 189 R HA 0.523 6.928 4.340 3.442 0.000 0.287 189 R C 0.216 176.408 176.300 -0.181 0.000 1.077 189 R CA -0.203 55.946 56.100 0.081 0.000 1.034 189 R CB 0.456 30.735 30.300 -0.035 0.000 0.993 189 R HN 0.208 nan 8.270 nan 0.000 0.459 190 A N 6.386 129.002 122.820 -0.340 0.000 2.531 190 A HA 0.112 6.498 4.320 3.442 0.000 0.236 190 A C -1.472 175.635 177.584 -0.795 0.000 1.062 190 A CA -1.087 50.424 52.037 -0.878 0.000 0.760 190 A CB -0.031 18.703 19.000 -0.443 0.000 0.995 190 A HN 0.719 nan 8.150 nan 0.000 0.501 191 P HA -0.255 nan 4.420 nan 0.000 0.216 191 P C 1.186 178.295 177.300 -0.318 0.000 1.150 191 P CA 1.839 64.578 63.100 -0.601 0.000 0.843 191 P CB 0.007 31.347 31.700 -0.601 0.000 0.787 192 E N 0.503 120.515 120.200 -0.313 0.000 2.106 192 E HA -0.138 6.278 4.350 3.442 0.000 0.192 192 E C 2.161 178.735 176.600 -0.042 0.000 0.984 192 E CA 0.993 57.330 56.400 -0.104 0.000 0.806 192 E CB -1.260 28.231 29.700 -0.349 0.000 0.750 192 E HN 0.283 nan 8.360 nan 0.000 0.458 193 I N 1.341 121.765 120.570 -0.244 0.000 2.142 193 I HA -0.265 5.970 4.170 3.442 0.000 0.240 193 I C 2.757 178.819 176.117 -0.090 0.000 1.078 193 I CA 1.281 62.430 61.300 -0.252 0.000 1.343 193 I CB -0.457 37.301 38.000 -0.403 0.000 1.046 193 I HN 0.020 nan 8.210 nan 0.000 0.405 194 M N -0.155 119.345 119.600 -0.166 0.000 2.514 194 M HA -0.194 6.352 4.480 3.442 0.000 0.259 194 M C 1.428 177.757 176.300 0.047 0.000 1.073 194 M CA 1.456 56.658 55.300 -0.163 0.000 1.049 194 M CB -0.794 31.630 32.600 -0.293 0.000 1.392 194 M HN 0.252 nan 8.290 nan 0.000 0.466 195 L N -0.289 120.979 121.223 0.076 0.000 2.769 195 L HA 0.186 6.592 4.340 3.442 0.000 0.240 195 L C 0.470 177.409 176.870 0.114 0.000 1.163 195 L CA -0.017 54.896 54.840 0.122 0.000 0.962 195 L CB -1.045 41.126 42.059 0.186 0.000 1.258 195 L HN 0.374 nan 8.230 nan 0.000 0.513 196 N N 0.204 118.983 118.700 0.132 0.000 2.678 196 N HA -0.287 6.519 4.740 3.442 0.000 0.268 196 N C -0.617 174.974 175.510 0.136 0.000 1.010 196 N CA 0.190 53.321 53.050 0.134 0.000 0.784 196 N CB -0.410 38.127 38.487 0.083 0.000 0.905 196 N HN 0.299 nan 8.380 nan 0.000 0.552 197 W N 2.507 123.817 121.300 0.016 0.000 2.419 197 W HA 0.215 6.940 4.660 3.442 0.000 0.312 197 W C 0.818 177.323 176.519 -0.023 0.000 1.323 197 W CA -0.550 56.765 57.345 -0.049 0.000 1.293 197 W CB 0.138 29.572 29.460 -0.043 0.000 1.324 197 W HN 0.433 nan 8.180 nan 0.000 0.512 198 M N 3.901 123.532 119.600 0.051 0.000 2.659 198 M HA -0.158 6.387 4.480 3.442 0.000 0.243 198 M C 0.236 176.554 176.300 0.030 0.000 1.111 198 M CA 1.047 56.365 55.300 0.030 0.000 1.070 198 M CB -0.288 32.300 32.600 -0.019 0.000 1.525 198 M HN 0.300 nan 8.290 nan 0.000 0.517 199 H N -2.575 116.623 119.070 0.214 0.000 2.716 199 H HA 0.292 6.913 4.556 3.442 0.000 0.230 199 H C -0.919 174.402 175.328 -0.011 0.000 1.401 199 H CA -1.442 54.626 56.048 0.032 0.000 1.168 199 H CB -1.501 28.304 29.762 0.072 0.000 1.935 199 H HN 0.260 nan 8.280 nan 0.000 0.538 200 Y N 0.240 120.618 120.300 0.130 0.000 2.300 200 Y HA 0.524 7.139 4.550 3.442 0.000 0.328 200 Y C 0.055 175.957 175.900 0.003 0.000 1.270 200 Y CA -1.088 57.019 58.100 0.011 0.000 1.352 200 Y CB 0.725 39.161 38.460 -0.041 0.000 1.286 200 Y HN 0.453 nan 8.280 nan 0.000 0.536 201 N N 0.217 119.032 118.700 0.191 0.000 3.002 201 N HA 0.195 7.000 4.740 3.442 0.000 0.331 201 N C 0.282 175.824 175.510 0.054 0.000 1.384 201 N CA -0.697 52.395 53.050 0.069 0.000 0.780 201 N CB 0.432 38.918 38.487 -0.002 0.000 1.492 201 N HN 0.824 nan 8.380 nan 0.000 0.608 202 Q N -0.747 119.001 119.800 -0.087 0.000 2.112 202 Q HA -0.183 6.222 4.340 3.442 0.000 0.206 202 Q C 1.432 177.403 176.000 -0.048 0.000 0.987 202 Q CA 2.790 58.429 55.803 -0.273 0.000 0.858 202 Q CB -0.733 27.635 28.738 -0.617 0.000 0.905 202 Q HN 0.911 nan 8.270 nan 0.000 0.420 203 T N -0.750 113.820 114.554 0.026 0.000 2.848 203 T HA -0.177 6.239 4.350 3.442 0.000 0.269 203 T C 1.966 176.756 174.700 0.150 0.000 1.081 203 T CA 1.437 63.602 62.100 0.107 0.000 1.125 203 T CB -1.008 67.903 68.868 0.071 0.000 0.848 203 T HN 0.310 nan 8.240 nan 0.000 0.503 204 V N 0.489 120.469 119.914 0.111 0.000 2.380 204 V HA -0.208 5.978 4.120 3.442 0.000 0.251 204 V C 2.194 178.407 176.094 0.198 0.000 1.063 204 V CA 2.272 64.632 62.300 0.099 0.000 1.055 204 V CB -1.044 30.761 31.823 -0.029 0.000 0.657 204 V HN 0.260 nan 8.190 nan 0.000 0.455 205 D N 0.502 121.035 120.400 0.221 0.000 2.117 205 D HA -0.093 6.613 4.640 3.442 0.000 0.197 205 D C 2.137 178.553 176.300 0.194 0.000 0.987 205 D CA 1.610 55.752 54.000 0.236 0.000 0.829 205 D CB -0.217 40.803 40.800 0.367 0.000 0.961 205 D HN 0.435 nan 8.370 nan 0.000 0.460 206 I N 0.165 120.863 120.570 0.213 0.000 2.315 206 I HA -0.210 6.025 4.170 3.442 0.000 0.248 206 I C 2.338 178.550 176.117 0.157 0.000 1.117 206 I CA 0.621 62.013 61.300 0.153 0.000 1.404 206 I CB -1.063 37.026 38.000 0.149 0.000 1.071 206 I HN 0.309 nan 8.210 nan 0.000 0.419 207 W N 2.136 123.481 121.300 0.075 0.000 2.305 207 W HA -0.284 6.441 4.660 3.441 0.000 0.308 207 W C 2.493 179.084 176.519 0.121 0.000 1.226 207 W CA 2.127 59.526 57.345 0.090 0.000 1.253 207 W CB -0.230 29.268 29.460 0.064 0.000 1.146 207 W HN 0.134 nan 8.180 nan 0.000 0.507 208 S N 0.462 116.360 115.700 0.330 0.000 2.368 208 S HA -0.161 6.374 4.470 3.442 0.000 0.224 208 S C 1.844 176.522 174.600 0.131 0.000 1.029 208 S CA 1.524 59.900 58.200 0.293 0.000 0.988 208 S CB -0.803 62.542 63.200 0.241 0.000 0.838 208 S HN 0.111 nan 8.310 nan 0.000 0.462 209 V N 2.205 122.149 119.914 0.050 0.000 2.287 209 V HA -0.181 6.004 4.120 3.442 0.000 0.248 209 V C 2.718 178.784 176.094 -0.047 0.000 1.053 209 V CA 1.940 64.235 62.300 -0.009 0.000 1.027 209 V CB -1.759 30.051 31.823 -0.022 0.000 0.646 209 V HN 0.576 nan 8.190 nan 0.000 0.447 210 G N -0.631 108.106 108.800 -0.105 0.000 2.574 210 G HA2 -0.359 5.666 3.960 3.442 0.000 0.220 210 G HA3 -0.359 5.666 3.960 3.442 0.000 0.220 210 G C 1.713 176.482 174.900 -0.218 0.000 1.173 210 G CA 1.684 46.652 45.100 -0.219 0.000 0.772 210 G HN 0.559 nan 8.290 nan 0.000 0.585 211 C N 0.171 119.383 119.300 -0.146 0.000 2.425 211 C HA 0.095 6.620 4.460 3.442 0.000 0.277 211 C C 2.868 177.894 174.990 0.061 0.000 1.280 211 C CA 0.497 59.484 59.018 -0.050 0.000 1.744 211 C CB -1.039 26.779 27.740 0.129 0.000 1.989 211 C HN 0.480 nan 8.230 nan 0.000 0.491 212 I N 0.232 120.878 120.570 0.127 0.000 2.202 212 I HA -0.248 5.987 4.170 3.442 0.000 0.242 212 I C 2.688 178.793 176.117 -0.020 0.000 1.091 212 I CA 1.554 62.907 61.300 0.089 0.000 1.368 212 I CB -0.455 37.550 38.000 0.008 0.000 1.058 212 I HN 0.330 nan 8.210 nan 0.000 0.410 213 M N 0.713 120.269 119.600 -0.074 0.000 2.080 213 M HA -0.248 6.298 4.480 3.442 0.000 0.260 213 M C 2.487 178.666 176.300 -0.201 0.000 1.068 213 M CA 2.279 57.510 55.300 -0.115 0.000 1.109 213 M CB -0.161 32.355 32.600 -0.139 0.000 1.342 213 M HN 0.302 nan 8.290 nan 0.000 0.405 214 A N 0.022 122.663 122.820 -0.298 0.000 1.873 214 A HA -0.291 6.094 4.320 3.442 0.000 0.218 214 A C 1.927 179.399 177.584 -0.187 0.000 1.193 214 A CA 2.294 54.080 52.037 -0.418 0.000 0.629 214 A CB -1.133 17.616 19.000 -0.418 0.000 0.826 214 A HN 0.710 nan 8.150 nan 0.000 0.447 215 E N -0.343 119.789 120.200 -0.113 0.000 2.085 215 E HA -0.181 6.235 4.350 3.442 0.000 0.194 215 E C 1.947 178.525 176.600 -0.037 0.000 0.994 215 E CA 1.197 57.568 56.400 -0.049 0.000 0.801 215 E CB -0.210 29.505 29.700 0.025 0.000 0.743 215 E HN 0.641 nan 8.360 nan 0.000 0.453 216 L N 0.366 121.561 121.223 -0.048 0.000 2.141 216 L HA -0.178 6.228 4.340 3.442 0.000 0.209 216 L C 2.457 179.308 176.870 -0.032 0.000 1.094 216 L CA 0.701 55.517 54.840 -0.040 0.000 0.763 216 L CB -0.308 41.723 42.059 -0.046 0.000 0.908 216 L HN 0.275 nan 8.230 nan 0.000 0.437 217 L N -0.620 120.568 121.223 -0.059 0.000 2.072 217 L HA -0.131 6.274 4.340 3.442 0.000 0.205 217 L C 2.593 179.463 176.870 0.001 0.000 1.079 217 L CA 1.820 56.637 54.840 -0.038 0.000 0.752 217 L CB -0.655 41.337 42.059 -0.111 0.000 0.906 217 L HN 0.380 nan 8.230 nan 0.000 0.436 218 T N -4.395 110.163 114.554 0.007 0.000 3.060 218 T HA 0.276 6.691 4.350 3.442 0.000 0.249 218 T C 1.513 176.215 174.700 0.004 0.000 1.079 218 T CA 0.514 62.633 62.100 0.032 0.000 1.013 218 T CB 0.785 69.688 68.868 0.059 0.000 0.975 218 T HN 0.467 nan 8.240 nan 0.000 0.518 219 G N 2.412 111.209 108.800 -0.004 0.000 2.284 219 G HA2 -0.291 5.734 3.960 3.442 0.000 0.247 219 G HA3 -0.291 5.734 3.960 3.442 0.000 0.247 219 G C 0.223 175.112 174.900 -0.018 0.000 1.012 219 G CA 0.202 45.299 45.100 -0.006 0.000 0.618 219 G HN 0.991 nan 8.290 nan 0.000 0.521 220 R N -0.144 120.332 120.500 -0.040 0.000 2.892 220 R HA 0.712 7.118 4.340 3.442 0.000 0.265 220 R C -0.339 175.891 176.300 -0.118 0.000 1.025 220 R CA -0.243 55.813 56.100 -0.073 0.000 0.982 220 R CB 0.495 30.739 30.300 -0.094 0.000 1.185 220 R HN 0.032 nan 8.270 nan 0.000 0.484 221 T N 2.610 117.059 114.554 -0.175 0.000 2.849 221 T HA -0.060 6.356 4.350 3.442 0.000 0.289 221 T C 1.235 175.727 174.700 -0.347 0.000 1.010 221 T CA -0.154 61.778 62.100 -0.281 0.000 1.161 221 T CB 0.323 68.868 68.868 -0.538 0.000 0.989 221 T HN 0.502 nan 8.240 nan 0.000 0.523 222 L N 3.483 124.466 121.223 -0.400 0.000 1.970 222 L HA 0.117 6.523 4.340 3.442 0.000 0.212 222 L C 0.579 176.996 176.870 -0.755 0.000 1.071 222 L CA 1.783 56.237 54.840 -0.643 0.000 0.751 222 L CB -0.314 41.226 42.059 -0.864 0.000 0.889 222 L HN 0.723 nan 8.230 nan 0.000 0.432 223 F N 0.890 120.692 119.950 -0.247 0.000 2.550 223 F HA 0.361 6.953 4.527 3.442 0.000 0.348 223 F C -1.952 173.598 175.800 -0.417 0.000 1.219 223 F CA -1.639 56.229 58.000 -0.221 0.000 1.203 223 F CB 0.506 39.469 39.000 -0.060 0.000 1.436 223 F HN 0.046 nan 8.300 nan 0.000 0.541 224 P HA 0.091 nan 4.420 nan 0.000 0.226 224 P C 0.558 177.630 177.300 -0.379 0.000 1.783 224 P CA 0.249 62.732 63.100 -1.028 0.000 0.980 224 P CB 0.148 31.338 31.700 -0.851 0.000 1.967 225 G N 0.959 109.736 108.800 -0.037 0.000 2.442 225 G HA2 0.211 6.236 3.960 3.442 0.000 0.249 225 G HA3 0.211 6.236 3.960 3.442 0.000 0.249 225 G C 1.102 176.212 174.900 0.350 0.000 1.263 225 G CA -0.184 45.020 45.100 0.173 0.000 0.846 225 G HN 0.300 nan 8.290 nan 0.000 0.555 226 T N -1.820 112.866 114.554 0.220 0.000 3.107 226 T HA 0.249 6.665 4.350 3.442 0.000 0.249 226 T C 0.341 175.142 174.700 0.167 0.000 1.096 226 T CA 0.600 62.827 62.100 0.211 0.000 1.012 226 T CB -0.221 68.729 68.868 0.137 0.000 0.977 226 T HN 0.752 nan 8.240 nan 0.000 0.527 227 D N -1.820 118.682 120.400 0.169 0.000 2.809 227 D HA 0.124 6.830 4.640 3.442 0.000 0.336 227 D C 0.349 176.772 176.300 0.205 0.000 1.367 227 D CA -0.883 53.217 54.000 0.167 0.000 0.815 227 D CB -0.109 40.755 40.800 0.107 0.000 1.381 227 D HN -0.004 nan 8.370 nan 0.000 0.471 228 H N -0.814 118.277 119.070 0.035 0.000 2.387 228 H HA -0.029 6.592 4.556 3.442 0.000 0.299 228 H C 1.343 176.678 175.328 0.012 0.000 1.090 228 H CA 1.158 57.219 56.048 0.021 0.000 1.332 228 H CB 0.308 30.074 29.762 0.006 0.000 1.386 228 H HN 0.270 nan 8.280 nan 0.000 0.516 229 I N 0.505 121.152 120.570 0.129 0.000 2.277 229 I HA -0.180 6.056 4.170 3.442 0.000 0.243 229 I C 2.155 178.299 176.117 0.044 0.000 1.094 229 I CA 0.976 62.315 61.300 0.065 0.000 1.393 229 I CB -0.978 37.047 38.000 0.043 0.000 1.078 229 I HN 0.178 nan 8.210 nan 0.000 0.417 230 D N 0.779 121.213 120.400 0.057 0.000 2.123 230 D HA -0.268 6.437 4.640 3.442 0.000 0.196 230 D C 2.164 178.486 176.300 0.036 0.000 0.992 230 D CA 1.445 55.475 54.000 0.050 0.000 0.833 230 D CB 0.097 40.940 40.800 0.071 0.000 0.954 230 D HN 0.153 nan 8.370 nan 0.000 0.455 231 Q N -0.043 119.782 119.800 0.041 0.000 2.077 231 Q HA -0.109 6.296 4.340 3.442 0.000 0.206 231 Q C 2.232 178.180 176.000 -0.087 0.000 0.989 231 Q CA 1.450 57.254 55.803 0.002 0.000 0.853 231 Q CB -0.456 28.272 28.738 -0.017 0.000 0.907 231 Q HN 0.411 nan 8.270 nan 0.000 0.418 232 L N -0.073 121.102 121.223 -0.080 0.000 2.083 232 L HA -0.194 6.212 4.340 3.442 0.000 0.209 232 L C 2.391 179.218 176.870 -0.072 0.000 1.083 232 L CA 1.369 56.149 54.840 -0.099 0.000 0.752 232 L CB -0.416 41.616 42.059 -0.045 0.000 0.899 232 L HN 0.197 nan 8.230 nan 0.000 0.433 233 K N 0.151 120.534 120.400 -0.028 0.000 2.026 233 K HA -0.161 6.225 4.320 3.442 0.000 0.208 233 K C 2.102 178.693 176.600 -0.015 0.000 1.048 233 K CA 1.215 57.497 56.287 -0.009 0.000 0.929 233 K CB -0.277 32.229 32.500 0.010 0.000 0.713 233 K HN 0.270 nan 8.250 nan 0.000 0.439 234 L N 0.842 122.056 121.223 -0.015 0.000 2.131 234 L HA -0.194 6.211 4.340 3.442 0.000 0.210 234 L C 2.376 179.237 176.870 -0.016 0.000 1.092 234 L CA 1.105 55.971 54.840 0.045 0.000 0.759 234 L CB -0.409 41.722 42.059 0.121 0.000 0.903 234 L HN 0.208 nan 8.230 nan 0.000 0.435 235 I N -0.371 120.007 120.570 -0.320 0.000 2.193 235 I HA -0.287 5.949 4.170 3.442 0.000 0.240 235 I C 2.314 178.356 176.117 -0.126 0.000 1.084 235 I CA 1.171 62.121 61.300 -0.582 0.000 1.365 235 I CB -0.155 37.501 38.000 -0.572 0.000 1.064 235 I HN 0.181 nan 8.210 nan 0.000 0.410 236 L N 0.170 121.355 121.223 -0.063 0.000 2.275 236 L HA -0.138 6.267 4.340 3.442 0.000 0.215 236 L C 2.569 179.465 176.870 0.044 0.000 1.119 236 L CA 0.964 55.810 54.840 0.011 0.000 0.790 236 L CB -0.575 41.487 42.059 0.006 0.000 0.919 236 L HN 0.206 nan 8.230 nan 0.000 0.443 237 R N -0.383 120.143 120.500 0.044 0.000 2.115 237 R HA -0.132 6.274 4.340 3.442 0.000 0.226 237 R C 2.117 178.462 176.300 0.074 0.000 1.100 237 R CA 0.988 57.120 56.100 0.053 0.000 0.980 237 R CB -0.143 30.185 30.300 0.046 0.000 0.875 237 R HN 0.190 nan 8.270 nan 0.000 0.445 238 L N 0.138 121.439 121.223 0.129 0.000 2.071 238 L HA -0.050 6.356 4.340 3.442 0.000 0.201 238 L C 1.975 178.966 176.870 0.200 0.000 1.076 238 L CA 1.328 56.248 54.840 0.134 0.000 0.755 238 L CB -0.156 42.039 42.059 0.226 0.000 0.915 238 L HN 0.037 nan 8.230 nan 0.000 0.445 239 V N -1.768 118.289 119.914 0.239 0.000 3.406 239 V HA 0.488 6.673 4.120 3.442 0.000 0.263 239 V C 0.965 177.167 176.094 0.180 0.000 1.172 239 V CA 0.246 62.718 62.300 0.286 0.000 1.140 239 V CB -1.319 30.711 31.823 0.345 0.000 0.784 239 V HN 0.700 nan 8.190 nan 0.000 0.467 240 G N 1.078 109.953 108.800 0.125 0.000 2.733 240 G HA2 -0.078 5.948 3.960 3.442 0.000 0.686 240 G HA3 -0.078 5.948 3.960 3.442 0.000 0.686 240 G C -0.182 174.758 174.900 0.065 0.000 1.373 240 G CA -0.214 44.936 45.100 0.085 0.000 0.838 240 G HN 1.543 nan 8.290 nan 0.000 0.588 241 T N 0.625 115.207 114.554 0.046 0.000 2.937 241 T HA 0.501 6.917 4.350 3.442 0.000 0.316 241 T C -1.524 173.197 174.700 0.035 0.000 1.079 241 T CA -0.196 61.925 62.100 0.034 0.000 1.131 241 T CB 0.920 69.804 68.868 0.026 0.000 1.000 241 T HN 0.693 nan 8.240 nan 0.000 0.549 242 P HA 0.218 nan 4.420 nan 0.000 0.265 242 P C 0.596 177.910 177.300 0.023 0.000 1.187 242 P CA -0.035 63.083 63.100 0.029 0.000 0.766 242 P CB 0.098 31.813 31.700 0.026 0.000 0.820 243 G N 0.808 109.624 108.800 0.027 0.000 2.535 243 G HA2 0.418 6.444 3.960 3.442 0.000 0.303 243 G HA3 0.418 6.444 3.960 3.442 0.000 0.303 243 G C 1.059 175.970 174.900 0.018 0.000 1.237 243 G CA -0.071 45.042 45.100 0.021 0.000 0.986 243 G HN 0.455 nan 8.290 nan 0.000 0.494 244 A N -0.907 121.922 122.820 0.015 0.000 1.877 244 A HA -0.023 6.363 4.320 3.442 0.000 0.216 244 A C 1.999 179.594 177.584 0.018 0.000 1.186 244 A CA 1.871 53.915 52.037 0.013 0.000 0.620 244 A CB -0.520 18.486 19.000 0.010 0.000 0.822 244 A HN 0.620 nan 8.150 nan 0.000 0.443 245 E N -0.723 119.489 120.200 0.020 0.000 2.333 245 E HA -0.188 6.227 4.350 3.442 0.000 0.200 245 E C 1.606 178.224 176.600 0.031 0.000 1.010 245 E CA 1.314 57.728 56.400 0.023 0.000 0.841 245 E CB -0.048 29.664 29.700 0.020 0.000 0.757 245 E HN 0.527 nan 8.360 nan 0.000 0.508 246 L N -0.678 120.566 121.223 0.034 0.000 2.500 246 L HA 0.113 6.518 4.340 3.442 0.000 0.219 246 L C 2.006 178.913 176.870 0.061 0.000 1.057 246 L CA 0.674 55.543 54.840 0.048 0.000 0.854 246 L CB -0.140 41.945 42.059 0.043 0.000 1.078 246 L HN 0.009 nan 8.230 nan 0.000 0.480 247 L N -0.198 121.048 121.223 0.038 0.000 2.131 247 L HA -0.180 6.226 4.340 3.442 0.000 0.210 247 L C 2.358 179.245 176.870 0.028 0.000 1.092 247 L CA 1.257 56.111 54.840 0.024 0.000 0.759 247 L CB -0.449 41.610 42.059 -0.001 0.000 0.903 247 L HN 0.229 nan 8.230 nan 0.000 0.435 248 K N 0.037 120.455 120.400 0.031 0.000 2.209 248 K HA -0.165 6.220 4.320 3.442 0.000 0.204 248 K C 1.934 178.564 176.600 0.051 0.000 1.048 248 K CA 1.108 57.414 56.287 0.032 0.000 0.940 248 K CB 0.037 32.553 32.500 0.027 0.000 0.729 248 K HN 0.270 nan 8.250 nan 0.000 0.451 249 K N 0.347 120.793 120.400 0.077 0.000 2.366 249 K HA 0.033 6.418 4.320 3.442 0.000 0.198 249 K C 0.207 176.906 176.600 0.166 0.000 1.044 249 K CA 0.534 56.894 56.287 0.120 0.000 0.973 249 K CB 0.230 32.811 32.500 0.135 0.000 0.767 249 K HN 0.131 nan 8.250 nan 0.000 0.475 250 I N 1.632 122.275 120.570 0.122 0.000 2.361 250 I HA 0.032 6.267 4.170 3.442 0.000 0.282 250 I C 0.801 176.917 176.117 -0.002 0.000 1.075 250 I CA -0.312 61.028 61.300 0.065 0.000 1.205 250 I CB 1.341 39.357 38.000 0.027 0.000 1.406 250 I HN -0.073 nan 8.210 nan 0.000 0.481 251 S N 1.377 117.078 115.700 0.001 0.000 2.650 251 S HA 0.107 6.642 4.470 3.442 0.000 0.219 251 S C 0.754 175.333 174.600 -0.035 0.000 0.960 251 S CA -0.456 57.738 58.200 -0.010 0.000 0.925 251 S CB -0.319 62.886 63.200 0.008 0.000 0.775 251 S HN 0.504 nan 8.310 nan 0.000 0.525 252 S N 2.204 117.863 115.700 -0.068 0.000 2.481 252 S HA 0.188 6.723 4.470 3.442 0.000 0.276 252 S C 0.978 175.538 174.600 -0.066 0.000 1.247 252 S CA -0.477 57.678 58.200 -0.074 0.000 1.053 252 S CB 1.299 64.432 63.200 -0.111 0.000 0.925 252 S HN 0.644 nan 8.310 nan 0.000 0.491 253 E N 3.393 123.569 120.200 -0.040 0.000 2.158 253 E HA -0.129 6.286 4.350 3.442 0.000 0.191 253 E C 2.037 178.625 176.600 -0.020 0.000 0.982 253 E CA 1.214 57.595 56.400 -0.032 0.000 0.823 253 E CB -0.050 29.641 29.700 -0.015 0.000 0.766 253 E HN 0.742 nan 8.360 nan 0.000 0.468 254 S N 0.862 116.565 115.700 0.005 0.000 2.369 254 S HA -0.285 6.251 4.470 3.442 0.000 0.225 254 S C 2.145 176.804 174.600 0.099 0.000 1.043 254 S CA 1.379 59.627 58.200 0.078 0.000 1.074 254 S CB -0.884 62.364 63.200 0.080 0.000 0.962 254 S HN 0.382 nan 8.310 nan 0.000 0.433 255 A N 2.972 125.747 122.820 -0.074 0.000 1.827 255 A HA -0.102 6.284 4.320 3.442 0.000 0.215 255 A C 2.353 179.565 177.584 -0.621 0.000 1.212 255 A CA 1.756 53.502 52.037 -0.484 0.000 0.624 255 A CB -1.128 17.683 19.000 -0.316 0.000 0.853 255 A HN 0.575 nan 8.150 nan 0.000 0.450 256 R N -0.481 119.834 120.500 -0.307 0.000 2.196 256 R HA -0.272 6.133 4.340 3.442 0.000 0.244 256 R C 2.075 178.261 176.300 -0.190 0.000 1.121 256 R CA 2.323 58.295 56.100 -0.212 0.000 0.930 256 R CB -0.863 29.373 30.300 -0.106 0.000 0.890 256 R HN 0.753 nan 8.270 nan 0.000 0.435 257 N N -0.578 118.053 118.700 -0.116 0.000 2.223 257 N HA -0.203 6.603 4.740 3.442 0.000 0.185 257 N C 1.792 177.308 175.510 0.010 0.000 1.016 257 N CA 1.361 54.388 53.050 -0.038 0.000 0.863 257 N CB -0.167 38.321 38.487 0.002 0.000 0.983 257 N HN 0.480 nan 8.380 nan 0.000 0.429 258 Y N -0.172 120.123 120.300 -0.008 0.000 2.457 258 Y HA 0.162 6.778 4.550 3.442 0.000 0.292 258 Y C 1.662 177.560 175.900 -0.004 0.000 1.125 258 Y CA 0.391 58.487 58.100 -0.008 0.000 1.254 258 Y CB -0.209 38.243 38.460 -0.013 0.000 1.012 258 Y HN -0.021 nan 8.280 nan 0.000 0.555 259 I N 0.808 121.244 120.570 -0.224 0.000 2.406 259 I HA -0.181 6.055 4.170 3.442 0.000 0.249 259 I C 2.320 178.426 176.117 -0.019 0.000 1.122 259 I CA 1.035 62.273 61.300 -0.103 0.000 1.431 259 I CB -0.483 37.389 38.000 -0.213 0.000 1.087 259 I HN 0.239 nan 8.210 nan 0.000 0.424 260 Q N 0.733 120.511 119.800 -0.037 0.000 2.291 260 Q HA -0.122 6.283 4.340 3.442 0.000 0.205 260 Q C 2.307 178.317 176.000 0.018 0.000 0.970 260 Q CA 1.646 57.444 55.803 -0.008 0.000 0.876 260 Q CB 0.036 28.763 28.738 -0.017 0.000 0.935 260 Q HN 0.616 nan 8.270 nan 0.000 0.455 261 S N -0.310 115.414 115.700 0.040 0.000 2.470 261 S HA 0.061 6.596 4.470 3.442 0.000 0.225 261 S C 0.848 175.481 174.600 0.055 0.000 1.006 261 S CA -0.155 58.075 58.200 0.051 0.000 0.934 261 S CB -0.182 63.058 63.200 0.068 0.000 0.778 261 S HN 0.180 nan 8.310 nan 0.000 0.517 262 L N 2.988 124.252 121.223 0.069 0.000 2.462 262 L HA 0.180 6.585 4.340 3.442 0.000 0.272 262 L C 0.354 177.247 176.870 0.038 0.000 1.166 262 L CA -0.230 54.645 54.840 0.058 0.000 0.880 262 L CB -0.430 41.672 42.059 0.071 0.000 1.142 262 L HN 0.054 nan 8.230 nan 0.000 0.473 263 T N 3.724 118.296 114.554 0.030 0.000 2.849 263 T HA -0.043 6.373 4.350 3.442 0.000 0.289 263 T C 0.573 175.287 174.700 0.023 0.000 1.010 263 T CA -0.408 61.706 62.100 0.023 0.000 1.161 263 T CB 0.075 68.954 68.868 0.019 0.000 0.989 263 T HN 0.401 nan 8.240 nan 0.000 0.523 264 Q N 2.418 122.230 119.800 0.020 0.000 2.450 264 Q HA 0.134 6.539 4.340 3.442 0.000 0.294 264 Q C -0.030 175.983 176.000 0.023 0.000 1.129 264 Q CA 0.666 56.481 55.803 0.021 0.000 0.970 264 Q CB 0.257 29.006 28.738 0.018 0.000 1.294 264 Q HN 0.543 nan 8.270 nan 0.000 0.453 265 M N 2.283 121.899 119.600 0.026 0.000 2.238 265 M HA 0.320 6.865 4.480 3.442 0.000 0.278 265 M C -2.465 173.857 176.300 0.037 0.000 1.040 265 M CA -1.815 53.502 55.300 0.030 0.000 0.969 265 M CB 2.158 34.777 32.600 0.032 0.000 1.694 265 M HN 0.328 nan 8.290 nan 0.000 0.472 266 P HA 0.262 nan 4.420 nan 0.000 0.276 266 P C -0.851 176.486 177.300 0.062 0.000 1.252 266 P CA -0.513 62.612 63.100 0.042 0.000 0.802 266 P CB 1.023 32.743 31.700 0.034 0.000 1.035 267 K N 1.973 122.416 120.400 0.072 0.000 2.383 267 K HA 0.161 6.547 4.320 3.442 0.000 0.286 267 K C 0.372 177.042 176.600 0.117 0.000 1.051 267 K CA -0.281 56.072 56.287 0.110 0.000 0.974 267 K CB 0.024 32.581 32.500 0.095 0.000 0.968 267 K HN 0.317 nan 8.250 nan 0.000 0.475 268 M N 2.931 122.623 119.600 0.154 0.000 2.240 268 M HA 0.018 6.564 4.480 3.442 0.000 0.333 268 M C 0.124 176.565 176.300 0.233 0.000 1.110 268 M CA 0.050 55.433 55.300 0.139 0.000 1.173 268 M CB 0.182 32.829 32.600 0.078 0.000 1.458 268 M HN 0.590 nan 8.290 nan 0.000 0.458 269 N N 0.668 119.466 118.700 0.162 0.000 2.408 269 N HA 0.214 7.019 4.740 3.442 0.000 0.257 269 N C 0.401 176.079 175.510 0.280 0.000 1.064 269 N CA -0.112 53.047 53.050 0.183 0.000 0.952 269 N CB 0.431 38.970 38.487 0.086 0.000 1.093 269 N HN 0.462 nan 8.380 nan 0.000 0.490 270 F N 1.932 121.901 119.950 0.033 0.000 2.202 270 F HA -0.210 6.382 4.527 3.442 0.000 0.301 270 F C 2.349 178.200 175.800 0.086 0.000 1.082 270 F CA 0.312 58.364 58.000 0.087 0.000 1.313 270 F CB 0.062 39.198 39.000 0.227 0.000 1.024 270 F HN 0.632 nan 8.300 nan 0.000 0.495 271 A N 0.346 123.315 122.820 0.249 0.000 2.019 271 A HA -0.197 6.188 4.320 3.442 0.000 0.219 271 A C 1.582 179.210 177.584 0.074 0.000 1.164 271 A CA 1.690 53.812 52.037 0.142 0.000 0.644 271 A CB -0.531 18.523 19.000 0.089 0.000 0.805 271 A HN 0.319 nan 8.150 nan 0.000 0.449 272 N N -0.810 117.915 118.700 0.042 0.000 2.322 272 N HA 0.126 6.932 4.740 3.442 0.000 0.194 272 N C 0.985 176.436 175.510 -0.097 0.000 1.126 272 N CA 0.597 53.638 53.050 -0.015 0.000 0.845 272 N CB 0.737 39.218 38.487 -0.010 0.000 0.976 272 N HN 0.310 nan 8.380 nan 0.000 0.475 273 V N -0.737 119.067 119.914 -0.183 0.000 2.911 273 V HA 0.221 6.406 4.120 3.442 0.000 0.237 273 V C 0.023 175.793 176.094 -0.539 0.000 1.156 273 V CA 0.385 62.407 62.300 -0.463 0.000 1.180 273 V CB 0.077 31.437 31.823 -0.772 0.000 0.932 273 V HN -0.013 nan 8.190 nan 0.000 0.483 274 F N 3.038 122.942 119.950 -0.076 0.000 2.499 274 F HA 0.431 7.024 4.527 3.443 0.000 0.353 274 F C 0.441 176.212 175.800 -0.047 0.000 1.196 274 F CA -0.370 57.581 58.000 -0.081 0.000 1.244 274 F CB -0.252 38.693 39.000 -0.093 0.000 1.577 274 F HN 0.067 nan 8.300 nan 0.000 0.614 275 I N 0.596 121.191 120.570 0.042 0.000 2.471 275 I HA 0.410 6.645 4.170 3.442 0.000 0.286 275 I C 1.188 177.331 176.117 0.042 0.000 1.079 275 I CA -0.221 61.094 61.300 0.026 0.000 1.398 275 I CB 0.292 38.285 38.000 -0.012 0.000 1.403 275 I HN 0.760 nan 8.210 nan 0.000 0.530 276 G N 3.852 112.677 108.800 0.041 0.000 2.162 276 G HA2 -0.207 5.819 3.960 3.442 0.000 0.260 276 G HA3 -0.207 5.819 3.960 3.442 0.000 0.260 276 G C 0.348 175.276 174.900 0.047 0.000 0.976 276 G CA 0.119 45.242 45.100 0.038 0.000 0.655 276 G HN 1.159 nan 8.290 nan 0.000 0.533 277 A N -0.299 122.557 122.820 0.060 0.000 2.287 277 A HA 0.632 7.017 4.320 3.442 0.000 0.273 277 A C 0.695 178.301 177.584 0.035 0.000 1.091 277 A CA 0.235 52.300 52.037 0.046 0.000 0.817 277 A CB 0.335 19.354 19.000 0.032 0.000 1.069 277 A HN 0.778 nan 8.150 nan 0.000 0.492 278 N N 1.069 119.788 118.700 0.032 0.000 2.440 278 N HA 0.065 6.870 4.740 3.442 0.000 0.265 278 N C -1.757 173.753 175.510 -0.001 0.000 1.239 278 N CA -1.539 51.538 53.050 0.045 0.000 0.909 278 N CB 0.737 39.304 38.487 0.133 0.000 1.066 278 N HN 0.157 nan 8.380 nan 0.000 0.474 279 P HA -0.197 nan 4.420 nan 0.000 0.218 279 P C 1.444 178.738 177.300 -0.011 0.000 1.152 279 P CA 1.391 64.498 63.100 0.012 0.000 0.857 279 P CB 0.233 31.947 31.700 0.023 0.000 0.787 280 L N -1.635 119.590 121.223 0.003 0.000 2.109 280 L HA -0.112 6.294 4.340 3.442 0.000 0.207 280 L C 2.555 179.282 176.870 -0.238 0.000 1.086 280 L CA 1.340 56.200 54.840 0.033 0.000 0.760 280 L CB -1.176 40.996 42.059 0.189 0.000 0.910 280 L HN -0.063 nan 8.230 nan 0.000 0.437 281 A N 0.031 122.490 122.820 -0.602 0.000 1.883 281 A HA -0.189 6.196 4.320 3.442 0.000 0.217 281 A C 2.354 179.647 177.584 -0.486 0.000 1.186 281 A CA 2.115 53.575 52.037 -0.962 0.000 0.624 281 A CB -0.957 17.584 19.000 -0.765 0.000 0.822 281 A HN 0.179 nan 8.150 nan 0.000 0.444 282 V N 0.460 120.226 119.914 -0.246 0.000 2.287 282 V HA -0.304 5.881 4.120 3.442 0.000 0.248 282 V C 2.354 178.414 176.094 -0.057 0.000 1.053 282 V CA 2.628 64.886 62.300 -0.070 0.000 1.027 282 V CB -0.943 30.919 31.823 0.064 0.000 0.646 282 V HN 0.782 nan 8.190 nan 0.000 0.447 283 D N -0.484 119.880 120.400 -0.061 0.000 2.123 283 D HA -0.207 6.499 4.640 3.442 0.000 0.196 283 D C 1.952 178.170 176.300 -0.137 0.000 0.992 283 D CA 1.320 55.299 54.000 -0.034 0.000 0.833 283 D CB -0.107 40.753 40.800 0.100 0.000 0.954 283 D HN 0.271 nan 8.370 nan 0.000 0.455 284 L N 0.256 121.275 121.223 -0.339 0.000 2.027 284 L HA -0.026 6.379 4.340 3.442 0.000 0.206 284 L C 2.157 178.854 176.870 -0.288 0.000 1.074 284 L CA 1.430 55.941 54.840 -0.548 0.000 0.745 284 L CB -0.792 40.801 42.059 -0.776 0.000 0.898 284 L HN 0.230 nan 8.230 nan 0.000 0.433 285 L N -0.485 120.591 121.223 -0.246 0.000 2.021 285 L HA -0.280 6.125 4.340 3.442 0.000 0.215 285 L C 2.668 179.547 176.870 0.015 0.000 1.074 285 L CA 1.676 56.447 54.840 -0.115 0.000 0.760 285 L CB -0.678 41.298 42.059 -0.137 0.000 0.889 285 L HN 0.388 nan 8.230 nan 0.000 0.433 286 E N 0.096 120.234 120.200 -0.104 0.000 2.118 286 E HA -0.247 6.168 4.350 3.442 0.000 0.195 286 E C 2.071 178.538 176.600 -0.222 0.000 0.992 286 E CA 1.223 57.363 56.400 -0.435 0.000 0.804 286 E CB -0.113 29.294 29.700 -0.488 0.000 0.741 286 E HN 0.529 nan 8.360 nan 0.000 0.458 287 K N -0.355 119.961 120.400 -0.139 0.000 2.366 287 K HA 0.055 6.441 4.320 3.442 0.000 0.198 287 K C 2.049 178.627 176.600 -0.036 0.000 1.044 287 K CA 0.563 56.803 56.287 -0.077 0.000 0.973 287 K CB 0.091 32.553 32.500 -0.064 0.000 0.767 287 K HN 0.131 nan 8.250 nan 0.000 0.475 288 M N -0.038 119.534 119.600 -0.047 0.000 2.556 288 M HA 0.048 6.594 4.480 3.442 0.000 0.264 288 M C 1.006 177.288 176.300 -0.030 0.000 1.163 288 M CA 0.791 56.073 55.300 -0.029 0.000 1.186 288 M CB 0.378 32.932 32.600 -0.075 0.000 1.321 288 M HN -0.039 nan 8.290 nan 0.000 0.485 289 L N 1.655 122.846 121.223 -0.052 0.000 2.968 289 L HA 0.211 6.617 4.340 3.442 0.000 0.235 289 L C -0.570 176.403 176.870 0.171 0.000 1.323 289 L CA -0.673 54.070 54.840 -0.161 0.000 1.159 289 L CB -0.450 41.517 42.059 -0.154 0.000 1.523 289 L HN -0.037 nan 8.230 nan 0.000 0.468 290 V N 0.146 120.180 119.914 0.200 0.000 2.546 290 V HA 0.018 6.203 4.120 3.442 0.000 0.284 290 V C 1.248 177.544 176.094 0.337 0.000 1.050 290 V CA -0.489 61.942 62.300 0.217 0.000 0.981 290 V CB 2.145 34.030 31.823 0.104 0.000 0.990 290 V HN 0.296 nan 8.190 nan 0.000 0.474 291 L N 2.396 123.781 121.223 0.271 0.000 2.017 291 L HA -0.022 6.383 4.340 3.442 0.000 0.208 291 L C 1.348 178.246 176.870 0.048 0.000 1.073 291 L CA 1.672 56.610 54.840 0.164 0.000 0.745 291 L CB -0.423 41.696 42.059 0.100 0.000 0.894 291 L HN 0.883 nan 8.230 nan 0.000 0.432 292 D N -1.208 119.219 120.400 0.045 0.000 2.383 292 D HA -0.009 6.697 4.640 3.442 0.000 0.245 292 D C 1.561 177.860 176.300 -0.003 0.000 1.263 292 D CA 0.753 54.748 54.000 -0.008 0.000 0.936 292 D CB 0.826 41.630 40.800 0.008 0.000 1.053 292 D HN 0.330 nan 8.370 nan 0.000 0.507 293 S N 3.107 118.774 115.700 -0.055 0.000 2.413 293 S HA -0.278 6.258 4.470 3.442 0.000 0.237 293 S C 1.277 175.872 174.600 -0.008 0.000 1.044 293 S CA 1.313 59.495 58.200 -0.030 0.000 1.024 293 S CB -0.112 63.023 63.200 -0.108 0.000 0.829 293 S HN 0.446 nan 8.310 nan 0.000 0.475 294 D N 1.575 121.961 120.400 -0.023 0.000 2.218 294 D HA -0.015 6.691 4.640 3.442 0.000 0.204 294 D C 1.704 178.013 176.300 0.014 0.000 0.976 294 D CA 0.994 54.991 54.000 -0.005 0.000 0.853 294 D CB -0.110 40.686 40.800 -0.007 0.000 0.939 294 D HN 0.515 nan 8.370 nan 0.000 0.481 295 K N 0.473 120.886 120.400 0.022 0.000 2.374 295 K HA 0.134 6.519 4.320 3.442 0.000 0.196 295 K C 0.606 177.229 176.600 0.039 0.000 1.023 295 K CA -0.105 56.199 56.287 0.028 0.000 1.103 295 K CB 0.749 33.264 32.500 0.026 0.000 0.848 295 K HN 0.126 nan 8.250 nan 0.000 0.528 296 R N 0.997 121.530 120.500 0.055 0.000 2.594 296 R HA 0.240 6.645 4.340 3.442 0.000 0.272 296 R C 0.499 176.834 176.300 0.059 0.000 1.074 296 R CA -0.370 55.771 56.100 0.068 0.000 1.105 296 R CB 0.708 31.072 30.300 0.106 0.000 1.008 296 R HN 0.058 nan 8.270 nan 0.000 0.472 297 I N 1.774 122.376 120.570 0.053 0.000 2.754 297 I HA -0.042 6.193 4.170 3.442 0.000 0.285 297 I C 0.757 176.919 176.117 0.075 0.000 1.166 297 I CA 0.365 61.700 61.300 0.057 0.000 1.417 297 I CB 0.876 38.903 38.000 0.045 0.000 1.382 297 I HN 0.744 nan 8.210 nan 0.000 0.588 298 T N 3.592 118.195 114.554 0.081 0.000 2.847 298 T HA 0.459 6.875 4.350 3.442 0.000 0.279 298 T C 1.051 175.805 174.700 0.091 0.000 0.984 298 T CA -0.148 62.013 62.100 0.102 0.000 0.988 298 T CB 1.587 70.514 68.868 0.098 0.000 1.040 298 T HN 0.703 nan 8.240 nan 0.000 0.528 299 A N 1.145 124.022 122.820 0.094 0.000 1.865 299 A HA 0.148 6.534 4.320 3.442 0.000 0.217 299 A C 2.708 180.308 177.584 0.026 0.000 1.191 299 A CA 2.134 54.179 52.037 0.013 0.000 0.623 299 A CB -1.684 17.264 19.000 -0.087 0.000 0.826 299 A HN 1.336 nan 8.150 nan 0.000 0.444 300 A N -0.827 122.027 122.820 0.056 0.000 1.892 300 A HA -0.294 6.092 4.320 3.442 0.000 0.218 300 A C 2.140 179.775 177.584 0.086 0.000 1.188 300 A CA 2.009 54.089 52.037 0.073 0.000 0.631 300 A CB -0.689 18.361 19.000 0.083 0.000 0.822 300 A HN 0.681 nan 8.150 nan 0.000 0.447 301 Q N -0.982 118.869 119.800 0.085 0.000 2.119 301 Q HA -0.033 6.373 4.340 3.442 0.000 0.201 301 Q C 2.435 178.508 176.000 0.122 0.000 0.972 301 Q CA 1.253 57.112 55.803 0.093 0.000 0.847 301 Q CB -0.370 28.420 28.738 0.086 0.000 0.903 301 Q HN 0.703 nan 8.270 nan 0.000 0.433 302 A N 0.859 123.756 122.820 0.128 0.000 1.902 302 A HA -0.163 6.222 4.320 3.442 0.000 0.217 302 A C 2.030 179.801 177.584 0.312 0.000 1.181 302 A CA 1.081 53.247 52.037 0.216 0.000 0.623 302 A CB -0.704 18.398 19.000 0.170 0.000 0.818 302 A HN 0.311 nan 8.150 nan 0.000 0.443 303 L N -0.901 120.394 121.223 0.122 0.000 2.187 303 L HA -0.209 6.197 4.340 3.442 0.000 0.213 303 L C 2.823 179.710 176.870 0.028 0.000 1.100 303 L CA 0.984 55.881 54.840 0.095 0.000 0.765 303 L CB -0.379 41.746 42.059 0.109 0.000 0.904 303 L HN 0.451 nan 8.230 nan 0.000 0.437 304 A N -2.043 120.700 122.820 -0.128 0.000 2.123 304 A HA -0.081 6.304 4.320 3.442 0.000 0.214 304 A C 1.195 178.750 177.584 -0.048 0.000 1.152 304 A CA 0.015 51.799 52.037 -0.422 0.000 0.728 304 A CB -0.560 18.343 19.000 -0.161 0.000 0.814 304 A HN 0.379 nan 8.150 nan 0.000 0.464 305 H N 0.005 119.120 119.070 0.076 0.000 2.852 305 H HA 0.248 6.869 4.556 3.443 0.000 0.362 305 H C 1.313 176.673 175.328 0.053 0.000 1.122 305 H CA 0.518 56.609 56.048 0.072 0.000 1.419 305 H CB 0.946 30.768 29.762 0.099 0.000 1.401 305 H HN 0.111 nan 8.280 nan 0.000 0.609 306 A N 4.707 127.276 122.820 -0.419 0.000 2.172 306 A HA -0.196 6.190 4.320 3.442 0.000 0.216 306 A C 1.919 179.487 177.584 -0.028 0.000 1.154 306 A CA 0.753 52.684 52.037 -0.177 0.000 0.701 306 A CB -0.819 18.051 19.000 -0.217 0.000 0.789 306 A HN 0.824 nan 8.150 nan 0.000 0.465 307 Y N -0.092 120.158 120.300 -0.083 0.000 2.256 307 Y HA -0.162 6.454 4.550 3.442 0.000 0.288 307 Y C 0.714 176.439 175.900 -0.291 0.000 1.155 307 Y CA 1.123 59.079 58.100 -0.241 0.000 1.203 307 Y CB -0.352 37.848 38.460 -0.433 0.000 0.980 307 Y HN 0.341 nan 8.280 nan 0.000 0.530 308 F N -1.043 119.001 119.950 0.156 0.000 2.837 308 F HA 0.416 7.009 4.527 3.443 0.000 0.298 308 F C 1.732 177.573 175.800 0.068 0.000 1.161 308 F CA 0.101 58.163 58.000 0.103 0.000 1.353 308 F CB -0.455 38.702 39.000 0.262 0.000 0.951 308 F HN 0.034 nan 8.300 nan 0.000 0.508 309 A N 0.006 122.892 122.820 0.109 0.000 1.933 309 A HA -0.236 6.149 4.320 3.442 0.000 0.218 309 A C 2.252 179.815 177.584 -0.036 0.000 1.175 309 A CA 1.466 53.542 52.037 0.064 0.000 0.628 309 A CB -0.386 18.622 19.000 0.013 0.000 0.814 309 A HN 0.364 nan 8.150 nan 0.000 0.444 310 Q N -1.333 118.371 119.800 -0.159 0.000 2.181 310 Q HA -0.172 6.234 4.340 3.442 0.000 0.205 310 Q C 1.245 176.887 176.000 -0.597 0.000 0.980 310 Q CA 2.098 57.646 55.803 -0.424 0.000 0.862 310 Q CB -0.427 27.941 28.738 -0.617 0.000 0.905 310 Q HN 0.827 nan 8.270 nan 0.000 0.429 311 Y N -2.589 117.622 120.300 -0.147 0.000 2.609 311 Y HA 0.168 6.784 4.550 3.443 0.000 0.281 311 Y C 0.659 176.309 175.900 -0.416 0.000 1.132 311 Y CA -0.128 57.723 58.100 -0.415 0.000 1.264 311 Y CB -0.113 37.849 38.460 -0.830 0.000 1.325 311 Y HN 0.049 nan 8.280 nan 0.000 0.514 312 H N 1.880 120.892 119.070 -0.096 0.000 3.134 312 H HA 0.093 6.715 4.556 3.442 0.000 0.326 312 H C -0.846 174.535 175.328 0.088 0.000 1.017 312 H CA 0.638 56.752 56.048 0.110 0.000 1.359 312 H CB 0.267 30.149 29.762 0.201 0.000 1.300 312 H HN 0.171 nan 8.280 nan 0.000 0.596 313 D N 5.532 125.697 120.400 -0.392 0.000 2.300 313 D HA 0.108 6.814 4.640 3.442 0.000 0.218 313 D C -2.496 173.626 176.300 -0.298 0.000 1.326 313 D CA -1.407 52.408 54.000 -0.308 0.000 0.942 313 D CB 1.184 41.941 40.800 -0.072 0.000 1.495 313 D HN 0.333 nan 8.370 nan 0.000 0.545 314 P HA 0.093 nan 4.420 nan 0.000 0.237 314 P C 0.301 177.593 177.300 -0.013 0.000 1.178 314 P CA 0.399 63.436 63.100 -0.104 0.000 0.766 314 P CB 0.547 32.239 31.700 -0.014 0.000 0.876 315 D N -0.641 119.741 120.400 -0.030 0.000 2.339 315 D HA -0.008 6.697 4.640 3.442 0.000 0.217 315 D C 0.324 176.631 176.300 0.011 0.000 1.050 315 D CA 0.680 54.680 54.000 -0.000 0.000 0.856 315 D CB 0.130 40.925 40.800 -0.008 0.000 0.922 315 D HN 0.115 nan 8.370 nan 0.000 0.518 316 D N 0.499 120.909 120.400 0.017 0.000 2.819 316 D HA 0.083 6.788 4.640 3.442 0.000 0.326 316 D C -0.643 175.698 176.300 0.068 0.000 1.408 316 D CA -0.094 53.926 54.000 0.033 0.000 0.811 316 D CB 0.083 40.904 40.800 0.035 0.000 1.148 316 D HN -0.096 nan 8.370 nan 0.000 0.457 317 E N 1.403 121.654 120.200 0.085 0.000 3.651 317 E HA 0.228 6.644 4.350 3.442 0.000 0.220 317 E C -2.400 174.292 176.600 0.154 0.000 1.222 317 E CA -1.557 54.919 56.400 0.127 0.000 1.114 317 E CB 1.549 31.332 29.700 0.139 0.000 1.278 317 E HN 0.206 nan 8.360 nan 0.000 0.412 318 P HA 0.053 nan 4.420 nan 0.000 0.274 318 P C -0.031 177.459 177.300 0.317 0.000 1.237 318 P CA -0.374 62.847 63.100 0.201 0.000 0.793 318 P CB 1.043 32.839 31.700 0.160 0.000 0.977 319 V N -2.038 118.014 119.914 0.229 0.000 2.966 319 V HA 0.835 7.021 4.120 3.442 0.000 0.317 319 V C 0.134 176.278 176.094 0.084 0.000 1.070 319 V CA -1.310 61.074 62.300 0.141 0.000 1.008 319 V CB 0.710 32.571 31.823 0.064 0.000 1.070 319 V HN 0.712 nan 8.190 nan 0.000 0.457 320 A N 1.208 123.847 122.820 -0.301 0.000 2.351 320 A HA 0.506 6.892 4.320 3.442 0.000 0.257 320 A C -0.005 177.555 177.584 -0.040 0.000 1.087 320 A CA -0.433 51.340 52.037 -0.441 0.000 0.798 320 A CB -0.182 18.340 19.000 -0.796 0.000 1.033 320 A HN 0.963 nan 8.150 nan 0.000 0.488 321 D N 1.400 121.826 120.400 0.043 0.000 2.368 321 D HA 0.325 7.030 4.640 3.442 0.000 0.240 321 D C -2.293 174.162 176.300 0.258 0.000 1.169 321 D CA -0.797 53.282 54.000 0.132 0.000 0.906 321 D CB -0.187 40.675 40.800 0.103 0.000 1.187 321 D HN 0.221 nan 8.370 nan 0.000 0.435 322 P HA -0.083 nan 4.420 nan 0.000 0.261 322 P C -0.804 176.630 177.300 0.223 0.000 1.173 322 P CA 0.458 63.653 63.100 0.158 0.000 0.760 322 P CB 0.017 31.778 31.700 0.102 0.000 0.783 323 Y N 3.145 123.400 120.300 -0.075 0.000 2.338 323 Y HA 0.264 6.879 4.550 3.442 0.000 0.328 323 Y C -0.263 175.560 175.900 -0.129 0.000 0.965 323 Y CA -1.515 56.396 58.100 -0.315 0.000 1.208 323 Y CB 0.668 38.757 38.460 -0.618 0.000 1.132 323 Y HN 0.247 nan 8.280 nan 0.000 0.469 324 D N 5.099 125.250 120.400 -0.415 0.000 2.348 324 D HA 0.026 6.731 4.640 3.442 0.000 0.259 324 D C 0.124 176.123 176.300 -0.500 0.000 1.296 324 D CA 0.641 54.447 54.000 -0.323 0.000 0.931 324 D CB 0.846 41.577 40.800 -0.115 0.000 1.067 324 D HN 0.835 nan 8.370 nan 0.000 0.503 325 Q N 1.452 121.014 119.800 -0.397 0.000 2.319 325 Q HA -0.009 6.397 4.340 3.442 0.000 0.202 325 Q C 1.793 177.650 176.000 -0.238 0.000 0.896 325 Q CA -0.109 55.489 55.803 -0.341 0.000 0.942 325 Q CB 0.406 28.967 28.738 -0.296 0.000 1.083 325 Q HN 0.539 nan 8.270 nan 0.000 0.510 326 S N 0.622 116.275 115.700 -0.078 0.000 2.440 326 S HA -0.223 6.313 4.470 3.442 0.000 0.240 326 S C 1.695 176.311 174.600 0.026 0.000 1.014 326 S CA 1.114 59.294 58.200 -0.034 0.000 0.980 326 S CB -0.775 62.433 63.200 0.013 0.000 0.775 326 S HN 0.606 nan 8.310 nan 0.000 0.499 327 F N 2.225 122.243 119.950 0.113 0.000 2.269 327 F HA 0.092 6.685 4.527 3.444 0.000 0.301 327 F C 2.076 178.053 175.800 0.294 0.000 1.082 327 F CA 1.091 59.255 58.000 0.273 0.000 1.360 327 F CB -0.663 38.633 39.000 0.493 0.000 1.041 327 F HN 0.045 nan 8.300 nan 0.000 0.512 328 E N 0.974 120.673 120.200 -0.836 0.000 2.209 328 E HA -0.171 6.245 4.350 3.442 0.000 0.196 328 E C 2.040 178.534 176.600 -0.177 0.000 0.993 328 E CA 1.519 57.538 56.400 -0.635 0.000 0.819 328 E CB -0.418 28.904 29.700 -0.630 0.000 0.745 328 E HN 0.622 nan 8.360 nan 0.000 0.477 329 S N -0.178 115.467 115.700 -0.093 0.000 2.575 329 S HA 0.215 6.750 4.470 3.442 0.000 0.237 329 S C 0.580 175.207 174.600 0.044 0.000 0.975 329 S CA -0.512 57.674 58.200 -0.023 0.000 0.960 329 S CB 0.362 63.535 63.200 -0.046 0.000 0.822 329 S HN -0.033 nan 8.310 nan 0.000 0.472 330 R N 1.390 121.967 120.500 0.128 0.000 2.428 330 R HA 0.435 6.841 4.340 3.442 0.000 0.294 330 R C -1.314 175.124 176.300 0.230 0.000 1.000 330 R CA -0.555 55.630 56.100 0.142 0.000 0.960 330 R CB 0.656 31.024 30.300 0.113 0.000 1.076 330 R HN 0.273 nan 8.270 nan 0.000 0.475 331 D N 3.879 124.355 120.400 0.127 0.000 2.472 331 D HA 0.282 6.988 4.640 3.442 0.000 0.234 331 D C -0.047 176.292 176.300 0.065 0.000 1.088 331 D CA -0.126 53.969 54.000 0.159 0.000 0.882 331 D CB 1.152 42.010 40.800 0.097 0.000 1.037 331 D HN 0.191 nan 8.370 nan 0.000 0.520 332 L N 0.952 122.218 121.223 0.073 0.000 2.298 332 L HA 0.452 6.858 4.340 3.442 0.000 0.268 332 L C -0.169 176.623 176.870 -0.129 0.000 1.010 332 L CA -1.249 53.409 54.840 -0.303 0.000 0.812 332 L CB 1.061 42.423 42.059 -1.162 0.000 1.331 332 L HN 0.008 nan 8.230 nan 0.000 0.450 333 L N 0.830 121.931 121.223 -0.203 0.000 2.349 333 L HA 0.211 6.617 4.340 3.442 0.000 0.275 333 L C 1.135 178.008 176.870 0.005 0.000 1.115 333 L CA 0.452 55.256 54.840 -0.060 0.000 0.820 333 L CB 0.881 42.892 42.059 -0.081 0.000 1.135 333 L HN 0.470 nan 8.230 nan 0.000 0.445 334 I N 1.519 122.183 120.570 0.156 0.000 2.121 334 I HA -0.410 5.826 4.170 3.442 0.000 0.243 334 I C 1.432 177.598 176.117 0.081 0.000 1.047 334 I CA 1.575 63.004 61.300 0.215 0.000 1.308 334 I CB -0.121 37.978 38.000 0.165 0.000 1.015 334 I HN 0.706 nan 8.210 nan 0.000 0.410 335 D N 0.324 120.713 120.400 -0.017 0.000 2.218 335 D HA -0.158 6.548 4.640 3.442 0.000 0.204 335 D C 2.124 178.358 176.300 -0.110 0.000 0.976 335 D CA 1.100 55.048 54.000 -0.087 0.000 0.853 335 D CB -0.184 40.566 40.800 -0.083 0.000 0.939 335 D HN 0.515 nan 8.370 nan 0.000 0.481 336 E N -0.430 119.683 120.200 -0.146 0.000 2.046 336 E HA -0.127 6.288 4.350 3.442 0.000 0.190 336 E C 2.131 178.593 176.600 -0.230 0.000 0.982 336 E CA 0.603 56.859 56.400 -0.241 0.000 0.800 336 E CB -0.230 29.244 29.700 -0.377 0.000 0.756 336 E HN 0.408 nan 8.360 nan 0.000 0.449 337 W N 1.789 123.028 121.300 -0.101 0.000 2.342 337 W HA -0.170 6.556 4.660 3.443 0.000 0.297 337 W C 2.484 178.986 176.519 -0.028 0.000 1.213 337 W CA 0.775 58.060 57.345 -0.099 0.000 1.251 337 W CB 0.046 29.526 29.460 0.033 0.000 1.136 337 W HN 0.029 nan 8.180 nan 0.000 0.526 338 K N 0.160 120.589 120.400 0.048 0.000 2.031 338 K HA -0.176 6.210 4.320 3.442 0.000 0.205 338 K C 2.360 178.974 176.600 0.023 0.000 1.049 338 K CA 1.638 57.717 56.287 -0.346 0.000 0.939 338 K CB -0.548 31.430 32.500 -0.870 0.000 0.717 338 K HN -0.057 nan 8.250 nan 0.000 0.438 339 S N 0.791 116.486 115.700 -0.008 0.000 2.359 339 S HA -0.130 6.406 4.470 3.442 0.000 0.224 339 S C 1.941 176.622 174.600 0.134 0.000 1.035 339 S CA 1.307 59.539 58.200 0.053 0.000 1.018 339 S CB -0.292 62.893 63.200 -0.025 0.000 0.876 339 S HN 0.358 nan 8.310 nan 0.000 0.448 340 L N 0.531 121.800 121.223 0.076 0.000 2.046 340 L HA -0.091 6.315 4.340 3.442 0.000 0.208 340 L C 2.764 179.855 176.870 0.368 0.000 1.077 340 L CA 1.622 56.523 54.840 0.101 0.000 0.747 340 L CB -1.045 40.861 42.059 -0.256 0.000 0.896 340 L HN 0.341 nan 8.230 nan 0.000 0.432 341 T N -1.426 113.417 114.554 0.481 0.000 2.788 341 T HA -0.243 6.172 4.350 3.442 0.000 0.268 341 T C 1.684 176.606 174.700 0.370 0.000 1.044 341 T CA 1.251 63.688 62.100 0.563 0.000 1.139 341 T CB -0.351 68.962 68.868 0.742 0.000 0.867 341 T HN 0.243 nan 8.240 nan 0.000 0.454 342 Y N 2.588 122.961 120.300 0.121 0.000 2.145 342 Y HA -0.182 6.430 4.550 3.437 0.000 0.286 342 Y C 2.052 177.890 175.900 -0.103 0.000 1.145 342 Y CA 1.363 59.318 58.100 -0.241 0.000 1.148 342 Y CB -0.580 37.692 38.460 -0.314 0.000 0.981 342 Y HN 0.169 nan 8.280 nan 0.000 0.507 343 D N -0.039 120.369 120.400 0.014 0.000 2.158 343 D HA -0.187 6.518 4.640 3.442 0.000 0.197 343 D C 1.947 178.228 176.300 -0.031 0.000 0.995 343 D CA 1.629 55.609 54.000 -0.033 0.000 0.846 343 D CB -0.198 40.640 40.800 0.064 0.000 0.941 343 D HN 0.471 nan 8.370 nan 0.000 0.456 344 E N 0.206 120.433 120.200 0.046 0.000 2.158 344 E HA -0.037 6.379 4.350 3.442 0.000 0.191 344 E C 2.454 179.073 176.600 0.032 0.000 0.982 344 E CA 0.098 56.533 56.400 0.059 0.000 0.823 344 E CB -0.023 29.717 29.700 0.067 0.000 0.766 344 E HN 0.182 nan 8.360 nan 0.000 0.468 345 V N 2.025 121.912 119.914 -0.046 0.000 2.244 345 V HA -0.243 5.943 4.120 3.442 0.000 0.244 345 V C 2.410 178.442 176.094 -0.102 0.000 1.042 345 V CA 1.216 63.466 62.300 -0.084 0.000 1.006 345 V CB -0.442 31.271 31.823 -0.183 0.000 0.641 345 V HN 0.181 nan 8.190 nan 0.000 0.446 346 I N 1.504 121.889 120.570 -0.308 0.000 2.145 346 I HA -0.246 5.989 4.170 3.442 0.000 0.244 346 I C 2.469 178.545 176.117 -0.068 0.000 1.075 346 I CA 2.575 63.720 61.300 -0.258 0.000 1.332 346 I CB -1.401 36.351 38.000 -0.413 0.000 1.033 346 I HN 0.581 nan 8.210 nan 0.000 0.410 347 S N -0.481 115.205 115.700 -0.022 0.000 2.631 347 S HA -0.007 6.529 4.470 3.442 0.000 0.217 347 S C 0.665 175.305 174.600 0.067 0.000 0.958 347 S CA -0.516 57.696 58.200 0.019 0.000 0.920 347 S CB -0.954 62.256 63.200 0.017 0.000 0.776 347 S HN 0.202 nan 8.310 nan 0.000 0.517 348 F N 2.806 122.741 119.950 -0.025 0.000 2.578 348 F HA 0.405 7.005 4.527 3.455 0.000 0.376 348 F C -0.377 175.427 175.800 0.007 0.000 1.085 348 F CA -0.353 57.647 58.000 -0.001 0.000 1.260 348 F CB 0.671 39.677 39.000 0.010 0.000 1.095 348 F HN -0.051 nan 8.300 nan 0.000 0.573 349 V N 8.610 128.036 119.914 -0.815 0.000 2.350 349 V HA 0.318 6.503 4.120 3.442 0.000 0.285 349 V C -1.925 173.552 176.094 -1.029 0.000 1.014 349 V CA -1.668 60.253 62.300 -0.631 0.000 0.831 349 V CB 1.173 32.812 31.823 -0.308 0.000 1.000 349 V HN 0.680 nan 8.190 nan 0.000 0.433 350 P HA 0.244 nan 4.420 nan 0.000 0.269 350 P C -2.554 174.623 177.300 -0.205 0.000 1.215 350 P CA -0.991 61.899 63.100 -0.351 0.000 0.780 350 P CB -0.028 31.692 31.700 0.033 0.000 0.898 351 P HA 0.237 nan 4.420 nan 0.000 0.274 351 P C -2.125 175.161 177.300 -0.023 0.000 1.231 351 P CA -1.279 61.793 63.100 -0.047 0.000 0.790 351 P CB -0.867 30.837 31.700 0.005 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 352 P CB 0.000 31.690 31.700 -0.017 0.000 0.726