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 1bro_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFITVGQENS TSIDLYYEDH GTGQPVVLIH GFPLSGHSWE RQSAALLDAG DATA SEQUENCE YRVITYDRRG FGQSSQPTTG YDYDTFAADL NTVLETLDLQ DAVLVGFSMG DATA SEQUENCE TGEVARYVSS YGTARIAKVA FLASLEPFLL KTDDNPDGAA PQEFFDGIVA DATA SEQUENCE AVKADRYAFY TGFFNDFYNL DENLGTRISE EAVRNSWNTA ASGGFFAAAA DATA SEQUENCE APTTWYTDFR ADIPRIDVPA LILHGTGDRT LPIENTARVF HKALPSAEYV DATA SEQUENCE EVEGAPHGLL WTHAEEVNTA LLAFLAK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.779 177.300 -0.868 0.000 1.155 1 P CA 0.000 62.691 63.100 -0.681 0.000 0.800 1 P CB 0.000 31.110 31.700 -0.984 0.000 0.726 2 F N 0.316 120.320 119.950 0.089 0.000 2.599 2 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 2 F C -0.303 175.619 175.800 0.203 0.000 1.076 2 F CA -0.625 57.492 58.000 0.196 0.000 0.937 2 F CB 1.868 40.950 39.000 0.137 0.000 1.282 2 F HN 0.054 nan 8.300 nan 0.000 0.460 3 I N 1.628 122.378 120.570 0.300 0.000 2.447 3 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 3 I C -0.690 175.481 176.117 0.090 0.000 1.023 3 I CA -0.515 60.828 61.300 0.072 0.000 1.083 3 I CB 2.128 40.019 38.000 -0.183 0.000 1.245 3 I HN 0.512 nan 8.210 nan 0.000 0.434 4 T N 5.632 120.221 114.554 0.059 0.000 2.814 4 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 4 T C 1.029 175.733 174.700 0.007 0.000 0.956 4 T CA -0.406 61.719 62.100 0.041 0.000 1.123 4 T CB 1.227 70.110 68.868 0.025 0.000 0.902 4 T HN 0.562 nan 8.240 nan 0.000 0.528 5 V N 0.387 120.308 119.914 0.011 0.000 3.605 5 V HA 0.709 4.829 4.120 -0.000 0.000 0.284 5 V C 0.748 176.840 176.094 -0.003 0.000 1.386 5 V CA 0.680 62.977 62.300 -0.005 0.000 1.053 5 V CB -0.355 31.469 31.823 0.001 0.000 0.857 5 V HN 1.033 nan 8.190 nan 0.000 0.436 6 G N -0.481 108.318 108.800 -0.002 0.000 2.356 6 G HA2 0.458 4.417 3.960 -0.000 0.000 0.281 6 G HA3 0.458 4.417 3.960 -0.000 0.000 0.281 6 G C -2.151 172.741 174.900 -0.014 0.000 1.246 6 G CA -0.472 44.622 45.100 -0.011 0.000 0.889 6 G HN 0.157 nan 8.290 nan 0.000 0.486 7 Q N -0.089 119.697 119.800 -0.023 0.000 2.389 7 Q HA 0.559 4.899 4.340 -0.000 0.000 0.277 7 Q C -1.459 174.517 176.000 -0.039 0.000 1.082 7 Q CA -0.605 55.182 55.803 -0.027 0.000 0.810 7 Q CB 2.777 31.501 28.738 -0.023 0.000 1.374 7 Q HN 0.703 nan 8.270 nan 0.000 0.422 8 E N 2.898 123.074 120.200 -0.040 0.000 2.343 8 E HA 0.248 4.597 4.350 -0.000 0.000 0.260 8 E C -0.532 176.045 176.600 -0.040 0.000 0.908 8 E CA -0.198 56.172 56.400 -0.050 0.000 0.814 8 E CB 0.506 30.167 29.700 -0.065 0.000 1.302 8 E HN 0.619 nan 8.360 nan 0.000 0.408 9 N N 1.261 119.940 118.700 -0.036 0.000 1.188 9 N HA -0.333 4.406 4.740 -0.000 0.000 0.128 9 N C 0.976 176.473 175.510 -0.021 0.000 0.759 9 N CA 2.256 55.290 53.050 -0.026 0.000 0.905 9 N CB -1.492 36.980 38.487 -0.024 0.000 1.156 9 N HN 0.588 nan 8.380 nan 0.000 0.553 10 S N -0.772 114.917 115.700 -0.018 0.000 2.561 10 S HA 0.097 4.566 4.470 -0.000 0.000 0.225 10 S C 0.844 175.434 174.600 -0.017 0.000 0.977 10 S CA 1.262 59.453 58.200 -0.015 0.000 0.926 10 S CB -0.618 62.575 63.200 -0.011 0.000 0.769 10 S HN 0.925 nan 8.310 nan 0.000 0.533 11 T N 0.294 114.835 114.554 -0.022 0.000 2.940 11 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 11 T C -0.167 174.517 174.700 -0.026 0.000 1.033 11 T CA -0.397 61.687 62.100 -0.025 0.000 1.033 11 T CB 1.750 70.602 68.868 -0.026 0.000 1.079 11 T HN 0.307 nan 8.240 nan 0.000 0.496 12 S N 0.838 116.521 115.700 -0.028 0.000 2.651 12 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 12 S C -0.285 174.303 174.600 -0.020 0.000 1.141 12 S CA -1.069 57.118 58.200 -0.022 0.000 1.027 12 S CB 0.362 63.552 63.200 -0.017 0.000 1.043 12 S HN 0.727 nan 8.310 nan 0.000 0.530 13 I N 2.235 122.801 120.570 -0.006 0.000 2.307 13 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 13 I C -0.802 175.343 176.117 0.047 0.000 1.021 13 I CA -0.447 60.861 61.300 0.014 0.000 1.224 13 I CB 0.781 38.786 38.000 0.007 0.000 1.376 13 I HN 0.558 nan 8.210 nan 0.000 0.470 14 D N 7.455 127.899 120.400 0.074 0.000 2.342 14 D HA 0.544 5.184 4.640 -0.000 0.000 0.243 14 D C -0.429 176.062 176.300 0.318 0.000 1.019 14 D CA -0.372 53.725 54.000 0.161 0.000 0.864 14 D CB 2.768 43.629 40.800 0.101 0.000 1.315 14 D HN 0.258 nan 8.370 nan 0.000 0.468 15 L N 1.694 123.137 121.223 0.365 0.000 2.307 15 L HA 0.318 4.658 4.340 -0.000 0.000 0.284 15 L C -0.308 176.860 176.870 0.497 0.000 1.023 15 L CA -1.102 53.993 54.840 0.425 0.000 0.810 15 L CB 0.985 43.208 42.059 0.272 0.000 1.231 15 L HN 0.357 nan 8.230 nan 0.000 0.423 16 Y N 4.416 124.902 120.300 0.311 0.000 2.346 16 Y HA 0.320 4.870 4.550 -0.000 0.000 0.330 16 Y C -0.551 175.376 175.900 0.046 0.000 1.178 16 Y CA -0.241 57.730 58.100 -0.214 0.000 1.331 16 Y CB 0.499 38.884 38.460 -0.124 0.000 1.253 16 Y HN 0.429 nan 8.280 nan 0.000 0.529 17 Y N 1.676 121.396 120.300 -0.967 0.000 2.625 17 Y HA 0.702 5.252 4.550 -0.000 0.000 0.338 17 Y C -1.728 173.760 175.900 -0.687 0.000 1.123 17 Y CA -1.524 56.265 58.100 -0.518 0.000 1.046 17 Y CB 1.249 39.579 38.460 -0.216 0.000 1.299 17 Y HN 0.600 nan 8.280 nan 0.000 0.464 18 E N 1.008 120.916 120.200 -0.488 0.000 2.256 18 E HA 0.366 4.716 4.350 -0.000 0.000 0.267 18 E C -1.939 174.400 176.600 -0.435 0.000 0.892 18 E CA -1.036 55.035 56.400 -0.549 0.000 0.775 18 E CB 2.143 31.697 29.700 -0.244 0.000 1.207 18 E HN 0.603 nan 8.360 nan 0.000 0.420 19 D N 1.735 121.743 120.400 -0.653 0.000 2.386 19 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 19 D C -1.505 174.557 176.300 -0.396 0.000 1.336 19 D CA -0.388 53.413 54.000 -0.332 0.000 0.976 19 D CB 0.362 41.122 40.800 -0.067 0.000 1.257 19 D HN 0.408 nan 8.370 nan 0.000 0.570 20 H N 1.405 120.484 119.070 0.014 0.000 2.747 20 H HA 0.686 5.242 4.556 -0.000 0.000 0.371 20 H C 0.989 176.328 175.328 0.018 0.000 1.161 20 H CA 0.003 56.057 56.048 0.011 0.000 1.167 20 H CB 1.885 31.658 29.762 0.018 0.000 1.732 20 H HN 0.674 nan 8.280 nan 0.000 0.544 21 G N 0.896 109.791 108.800 0.159 0.000 2.741 21 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.222 21 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.222 21 G C -0.333 174.595 174.900 0.047 0.000 1.364 21 G CA -0.206 44.943 45.100 0.083 0.000 0.866 21 G HN 1.038 nan 8.290 nan 0.000 0.555 22 T N -2.617 111.949 114.554 0.019 0.000 2.903 22 T HA 1.022 5.372 4.350 -0.000 0.000 0.299 22 T C 0.492 175.174 174.700 -0.031 0.000 1.093 22 T CA 0.665 62.764 62.100 -0.002 0.000 1.002 22 T CB 1.841 70.702 68.868 -0.011 0.000 1.127 22 T HN 3.029 nan 8.240 nan 0.000 0.488 23 G N 0.772 109.552 108.800 -0.033 0.000 2.347 23 G HA2 0.196 4.156 3.960 -0.000 0.000 0.341 23 G HA3 0.196 4.156 3.960 -0.000 0.000 0.341 23 G C -1.049 173.848 174.900 -0.004 0.000 1.287 23 G CA -0.633 44.419 45.100 -0.081 0.000 0.984 23 G HN 1.006 nan 8.290 nan 0.000 0.526 24 Q N 0.847 120.658 119.800 0.017 0.000 2.315 24 Q HA 0.357 4.697 4.340 -0.000 0.000 0.289 24 Q C -1.894 174.193 176.000 0.145 0.000 1.044 24 Q CA -0.777 55.092 55.803 0.110 0.000 0.920 24 Q CB 0.703 29.555 28.738 0.190 0.000 1.214 24 Q HN 0.370 nan 8.270 nan 0.000 0.392 25 P HA 0.075 nan 4.420 nan 0.000 0.282 25 P C -1.251 176.055 177.300 0.011 0.000 1.262 25 P CA -0.102 63.020 63.100 0.038 0.000 0.773 25 P CB 0.997 32.700 31.700 0.006 0.000 0.879 26 V N 5.045 124.951 119.914 -0.014 0.000 2.378 26 V HA 0.213 4.332 4.120 -0.000 0.000 0.288 26 V C 0.297 176.315 176.094 -0.126 0.000 1.016 26 V CA -0.770 61.472 62.300 -0.098 0.000 0.840 26 V CB 1.957 33.679 31.823 -0.168 0.000 0.994 26 V HN 0.260 nan 8.190 nan 0.000 0.431 27 V N 6.629 126.459 119.914 -0.140 0.000 2.383 27 V HA 0.443 4.563 4.120 -0.000 0.000 0.275 27 V C -0.046 175.902 176.094 -0.244 0.000 1.036 27 V CA -0.452 61.767 62.300 -0.134 0.000 0.889 27 V CB 1.454 33.227 31.823 -0.084 0.000 0.985 27 V HN 0.630 nan 8.190 nan 0.000 0.459 28 L N 6.393 127.398 121.223 -0.364 0.000 2.272 28 L HA 0.586 4.925 4.340 -0.000 0.000 0.289 28 L C -0.542 176.135 176.870 -0.322 0.000 1.032 28 L CA -0.313 54.060 54.840 -0.779 0.000 0.810 28 L CB 1.399 42.563 42.059 -1.492 0.000 1.205 28 L HN 0.519 nan 8.230 nan 0.000 0.422 29 I N 2.767 123.343 120.570 0.011 0.000 2.371 29 I HA 0.193 4.363 4.170 -0.000 0.000 0.282 29 I C 0.283 176.653 176.117 0.421 0.000 1.031 29 I CA -0.757 60.604 61.300 0.101 0.000 1.180 29 I CB 0.729 38.746 38.000 0.028 0.000 1.336 29 I HN 0.636 nan 8.210 nan 0.000 0.467 30 H N 4.127 123.468 119.070 0.452 0.000 2.730 30 H HA 0.602 5.158 4.556 -0.000 0.000 0.376 30 H C 0.453 175.879 175.328 0.163 0.000 1.299 30 H CA -0.356 55.881 56.048 0.316 0.000 1.447 30 H CB 0.484 30.311 29.762 0.110 0.000 1.493 30 H HN 0.543 nan 8.280 nan 0.000 0.619 31 G N -0.450 108.564 108.800 0.357 0.000 2.552 31 G HA2 0.356 4.316 3.960 -0.000 0.000 0.318 31 G HA3 0.356 4.316 3.960 -0.000 0.000 0.318 31 G C -1.374 173.681 174.900 0.258 0.000 1.240 31 G CA -0.989 44.245 45.100 0.223 0.000 1.002 31 G HN 0.651 nan 8.290 nan 0.000 0.493 32 F N 1.051 121.022 119.950 0.035 0.000 2.389 32 F HA 0.550 5.077 4.527 -0.000 0.000 0.337 32 F C -1.683 174.166 175.800 0.082 0.000 1.112 32 F CA -2.265 55.717 58.000 -0.030 0.000 1.192 32 F CB 2.158 41.272 39.000 0.191 0.000 1.185 32 F HN 0.154 nan 8.300 nan 0.000 0.552 33 P HA 0.242 nan 4.420 nan 0.000 0.239 33 P C -0.605 176.530 177.300 -0.276 0.000 1.880 33 P CA 0.197 62.789 63.100 -0.846 0.000 1.088 33 P CB 0.186 31.092 31.700 -1.323 0.000 1.721 34 L N -0.525 120.612 121.223 -0.144 0.000 2.926 34 L HA 0.654 4.994 4.340 -0.000 0.000 0.183 34 L C 1.074 177.697 176.870 -0.411 0.000 1.766 34 L CA -0.507 54.240 54.840 -0.156 0.000 2.062 34 L CB -0.150 41.873 42.059 -0.060 0.000 2.755 34 L HN 0.073 nan 8.230 nan 0.000 0.584 35 S N -2.343 112.980 115.700 -0.628 0.000 2.672 35 S HA 0.361 4.830 4.470 -0.000 0.000 0.271 35 S C 0.385 174.681 174.600 -0.506 0.000 1.171 35 S CA -0.224 57.449 58.200 -0.878 0.000 0.817 35 S CB 0.767 63.739 63.200 -0.380 0.000 1.150 35 S HN 0.663 nan 8.310 nan 0.000 0.478 36 G N -0.099 108.572 108.800 -0.214 0.000 2.450 36 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 36 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 36 G C 1.031 176.098 174.900 0.280 0.000 1.130 36 G CA 1.197 46.409 45.100 0.188 0.000 0.760 36 G HN 0.912 nan 8.290 nan 0.000 0.557 37 H N 0.561 119.709 119.070 0.130 0.000 2.457 37 H HA -0.096 4.460 4.556 -0.000 0.000 0.297 37 H C 2.892 178.287 175.328 0.112 0.000 1.092 37 H CA 0.954 57.074 56.048 0.119 0.000 1.309 37 H CB 0.186 29.976 29.762 0.048 0.000 1.382 37 H HN 0.559 nan 8.280 nan 0.000 0.535 38 S N 0.080 115.866 115.700 0.143 0.000 2.465 38 S HA -0.207 4.263 4.470 -0.000 0.000 0.241 38 S C 1.379 175.982 174.600 0.004 0.000 1.000 38 S CA 0.869 59.081 58.200 0.020 0.000 0.964 38 S CB -0.475 62.660 63.200 -0.110 0.000 0.763 38 S HN 0.516 nan 8.310 nan 0.000 0.512 39 W N 2.781 124.149 121.300 0.114 0.000 3.256 39 W HA 0.232 4.892 4.660 -0.000 0.000 0.269 39 W C 2.099 178.676 176.519 0.097 0.000 1.310 39 W CA -0.085 57.306 57.345 0.078 0.000 1.673 39 W CB -0.058 29.449 29.460 0.077 0.000 1.115 39 W HN 0.589 nan 8.180 nan 0.000 0.686 40 E N 0.823 121.217 120.200 0.324 0.000 2.187 40 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 40 E C 1.738 178.422 176.600 0.140 0.000 1.004 40 E CA 1.306 57.844 56.400 0.229 0.000 0.813 40 E CB -0.526 29.297 29.700 0.205 0.000 0.736 40 E HN 0.371 nan 8.360 nan 0.000 0.468 41 R N 0.226 120.783 120.500 0.095 0.000 2.092 41 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 41 R C 2.316 178.630 176.300 0.022 0.000 1.119 41 R CA 1.736 57.809 56.100 -0.045 0.000 0.970 41 R CB -0.112 30.056 30.300 -0.220 0.000 0.864 41 R HN 0.228 nan 8.270 nan 0.000 0.440 42 Q N -0.121 119.755 119.800 0.128 0.000 2.096 42 Q HA 0.026 4.366 4.340 -0.000 0.000 0.197 42 Q C 2.152 178.211 176.000 0.098 0.000 0.964 42 Q CA 1.437 57.324 55.803 0.140 0.000 0.838 42 Q CB -0.006 28.907 28.738 0.293 0.000 0.906 42 Q HN 0.122 nan 8.270 nan 0.000 0.444 43 S N 0.903 116.683 115.700 0.135 0.000 2.359 43 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 43 S C 2.033 176.672 174.600 0.066 0.000 1.035 43 S CA 1.125 59.383 58.200 0.097 0.000 1.018 43 S CB -0.573 62.711 63.200 0.140 0.000 0.876 43 S HN 0.516 nan 8.310 nan 0.000 0.448 44 A N 1.644 124.493 122.820 0.048 0.000 1.902 44 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 44 A C 2.373 179.971 177.584 0.023 0.000 1.181 44 A CA 1.777 53.825 52.037 0.018 0.000 0.623 44 A CB -1.111 17.885 19.000 -0.006 0.000 0.818 44 A HN 0.533 nan 8.150 nan 0.000 0.443 45 A N -0.511 122.324 122.820 0.025 0.000 1.930 45 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 45 A C 2.161 179.787 177.584 0.070 0.000 1.175 45 A CA 1.437 53.493 52.037 0.030 0.000 0.627 45 A CB -0.514 18.495 19.000 0.015 0.000 0.815 45 A HN 0.467 nan 8.150 nan 0.000 0.443 46 L N -0.826 120.444 121.223 0.079 0.000 2.072 46 L HA -0.110 4.229 4.340 -0.000 0.000 0.205 46 L C 2.504 179.496 176.870 0.204 0.000 1.079 46 L CA 0.861 55.793 54.840 0.152 0.000 0.752 46 L CB -0.460 41.632 42.059 0.054 0.000 0.906 46 L HN 0.344 nan 8.230 nan 0.000 0.436 47 L N -0.561 120.730 121.223 0.113 0.000 2.056 47 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 47 L C 2.143 179.042 176.870 0.049 0.000 1.078 47 L CA 0.951 55.837 54.840 0.078 0.000 0.749 47 L CB -0.618 41.465 42.059 0.039 0.000 0.901 47 L HN 0.247 nan 8.230 nan 0.000 0.433 48 D N 0.367 120.793 120.400 0.042 0.000 2.218 48 D HA -0.143 4.496 4.640 -0.000 0.000 0.204 48 D C 1.905 178.218 176.300 0.022 0.000 0.976 48 D CA 1.442 55.455 54.000 0.022 0.000 0.853 48 D CB 0.054 40.864 40.800 0.016 0.000 0.939 48 D HN 0.335 nan 8.370 nan 0.000 0.481 49 A N -0.571 122.288 122.820 0.065 0.000 2.345 49 A HA 0.479 4.799 4.320 -0.000 0.000 0.225 49 A C 1.487 179.003 177.584 -0.114 0.000 1.243 49 A CA 0.684 52.751 52.037 0.050 0.000 0.875 49 A CB -0.040 19.073 19.000 0.188 0.000 0.929 49 A HN 0.184 nan 8.150 nan 0.000 0.502 50 G N -1.429 107.298 108.800 -0.121 0.000 2.204 50 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 50 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 50 G C -0.276 174.357 174.900 -0.445 0.000 1.062 50 G CA 0.205 45.157 45.100 -0.247 0.000 0.798 50 G HN 0.392 nan 8.290 nan 0.000 0.496 51 Y N -0.838 119.456 120.300 -0.010 0.000 2.453 51 Y HA 0.673 5.223 4.550 -0.000 0.000 0.326 51 Y C 0.922 176.820 175.900 -0.002 0.000 1.186 51 Y CA -1.071 57.021 58.100 -0.013 0.000 1.200 51 Y CB 1.012 39.461 38.460 -0.020 0.000 1.247 51 Y HN 0.259 nan 8.280 nan 0.000 0.482 52 R N 1.296 121.889 120.500 0.156 0.000 2.254 52 R HA 0.614 4.954 4.340 -0.000 0.000 0.318 52 R C -1.912 174.446 176.300 0.097 0.000 1.031 52 R CA -0.359 55.800 56.100 0.098 0.000 0.905 52 R CB 0.503 30.838 30.300 0.059 0.000 1.050 52 R HN 0.547 nan 8.270 nan 0.000 0.456 53 V N 7.092 127.061 119.914 0.093 0.000 2.398 53 V HA 0.397 4.516 4.120 -0.000 0.000 0.286 53 V C -0.185 175.926 176.094 0.028 0.000 1.026 53 V CA -0.651 61.683 62.300 0.056 0.000 0.868 53 V CB 1.517 33.401 31.823 0.101 0.000 0.982 53 V HN 0.698 nan 8.190 nan 0.000 0.443 54 I N 4.806 125.371 120.570 -0.008 0.000 2.389 54 I HA 0.553 4.723 4.170 -0.000 0.000 0.288 54 I C 0.228 176.360 176.117 0.024 0.000 0.999 54 I CA -0.044 61.265 61.300 0.015 0.000 1.129 54 I CB 2.224 40.236 38.000 0.020 0.000 1.288 54 I HN 0.750 nan 8.210 nan 0.000 0.444 55 T N 2.786 117.393 114.554 0.088 0.000 2.887 55 T HA 0.791 5.141 4.350 -0.000 0.000 0.288 55 T C -0.864 173.993 174.700 0.260 0.000 1.021 55 T CA -0.725 61.450 62.100 0.125 0.000 1.000 55 T CB 1.828 70.792 68.868 0.161 0.000 1.034 55 T HN 0.496 nan 8.240 nan 0.000 0.467 56 Y N -1.010 119.395 120.300 0.174 0.000 2.597 56 Y HA 0.739 5.289 4.550 -0.000 0.000 0.340 56 Y C -1.736 174.361 175.900 0.328 0.000 1.097 56 Y CA -1.433 56.788 58.100 0.202 0.000 1.037 56 Y CB 0.987 39.531 38.460 0.139 0.000 1.305 56 Y HN 0.469 nan 8.280 nan 0.000 0.463 57 D N 2.592 123.214 120.400 0.370 0.000 2.317 57 D HA 0.253 4.893 4.640 -0.000 0.000 0.234 57 D C -0.301 176.293 176.300 0.491 0.000 1.112 57 D CA -0.395 53.824 54.000 0.365 0.000 0.840 57 D CB 1.370 42.355 40.800 0.309 0.000 1.078 57 D HN 0.663 nan 8.370 nan 0.000 0.486 58 R N 1.934 122.723 120.500 0.482 0.000 2.756 58 R HA 0.024 4.363 4.340 -0.000 0.000 0.264 58 R C 0.388 176.995 176.300 0.511 0.000 1.026 58 R CA -0.552 55.767 56.100 0.366 0.000 1.121 58 R CB 0.638 30.955 30.300 0.028 0.000 0.999 58 R HN 0.478 nan 8.270 nan 0.000 0.449 59 R N 2.233 122.992 120.500 0.432 0.000 2.523 59 R HA 0.036 4.376 4.340 -0.000 0.000 0.281 59 R C 0.613 177.196 176.300 0.471 0.000 0.969 59 R CA 0.629 56.953 56.100 0.372 0.000 1.093 59 R CB -0.019 30.423 30.300 0.236 0.000 0.917 59 R HN 0.890 nan 8.270 nan 0.000 0.408 60 G N 1.463 110.414 108.800 0.252 0.000 2.176 60 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 60 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 60 G C -0.369 174.213 174.900 -0.530 0.000 0.979 60 G CA 0.124 45.189 45.100 -0.058 0.000 0.641 60 G HN 0.562 nan 8.290 nan 0.000 0.530 61 F N -0.322 119.725 119.950 0.162 0.000 2.577 61 F HA 0.636 5.163 4.527 -0.000 0.000 0.318 61 F C 1.337 177.156 175.800 0.033 0.000 1.065 61 F CA 0.249 58.296 58.000 0.078 0.000 0.929 61 F CB 1.484 40.566 39.000 0.137 0.000 1.237 61 F HN 0.802 nan 8.300 nan 0.000 0.468 62 G N 1.666 110.528 108.800 0.103 0.000 2.660 62 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.321 62 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.321 62 G C 0.588 175.478 174.900 -0.018 0.000 1.246 62 G CA 0.724 45.808 45.100 -0.027 0.000 1.000 62 G HN 0.678 nan 8.290 nan 0.000 0.550 63 Q N 0.608 120.374 119.800 -0.056 0.000 2.360 63 Q HA 0.387 4.727 4.340 -0.000 0.000 0.202 63 Q C 1.201 177.383 176.000 0.303 0.000 0.915 63 Q CA 0.265 56.076 55.803 0.013 0.000 0.943 63 Q CB 0.428 28.970 28.738 -0.327 0.000 1.064 63 Q HN 0.369 nan 8.270 nan 0.000 0.511 64 S N 0.360 116.248 115.700 0.313 0.000 2.624 64 S HA 0.183 4.653 4.470 -0.000 0.000 0.263 64 S C 0.318 175.060 174.600 0.237 0.000 1.287 64 S CA -0.550 57.880 58.200 0.383 0.000 0.990 64 S CB 1.095 64.520 63.200 0.376 0.000 0.950 64 S HN 0.156 nan 8.310 nan 0.000 0.561 65 S N 1.232 117.045 115.700 0.187 0.000 2.566 65 S HA 0.047 4.517 4.470 -0.000 0.000 0.280 65 S C 0.097 174.750 174.600 0.089 0.000 1.343 65 S CA -0.056 58.197 58.200 0.088 0.000 1.036 65 S CB 0.113 63.345 63.200 0.054 0.000 0.866 65 S HN 0.570 nan 8.310 nan 0.000 0.526 66 Q N 1.753 121.578 119.800 0.042 0.000 2.851 66 Q HA 0.268 4.608 4.340 -0.000 0.000 0.331 66 Q C -2.300 173.695 176.000 -0.009 0.000 0.979 66 Q CA -1.511 54.304 55.803 0.020 0.000 0.955 66 Q CB 0.707 29.430 28.738 -0.025 0.000 1.298 66 Q HN 0.473 nan 8.270 nan 0.000 0.432 67 P HA 0.033 nan 4.420 nan 0.000 0.274 67 P C 0.327 177.545 177.300 -0.137 0.000 1.256 67 P CA -0.091 62.967 63.100 -0.070 0.000 0.795 67 P CB 1.079 32.725 31.700 -0.089 0.000 1.038 68 T N -3.584 110.743 114.554 -0.378 0.000 3.243 68 T HA 0.279 4.629 4.350 -0.000 0.000 0.264 68 T C 0.310 174.596 174.700 -0.691 0.000 1.000 68 T CA -0.281 61.185 62.100 -1.057 0.000 0.901 68 T CB -1.139 66.979 68.868 -1.249 0.000 1.083 68 T HN 0.632 nan 8.240 nan 0.000 0.559 69 T N -3.372 111.011 114.554 -0.284 0.000 2.883 69 T HA 0.631 4.981 4.350 -0.000 0.000 0.301 69 T C 0.701 175.169 174.700 -0.386 0.000 1.158 69 T CA -0.236 61.737 62.100 -0.211 0.000 1.007 69 T CB 1.265 70.028 68.868 -0.175 0.000 1.186 69 T HN 0.903 nan 8.240 nan 0.000 0.499 70 G N 0.342 108.967 108.800 -0.291 0.000 2.182 70 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 70 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 70 G C -0.359 174.179 174.900 -0.603 0.000 1.042 70 G CA -0.150 44.721 45.100 -0.381 0.000 0.775 70 G HN 0.861 nan 8.290 nan 0.000 0.501 71 Y N 1.543 121.761 120.300 -0.136 0.000 2.632 71 Y HA 0.478 5.028 4.550 -0.000 0.000 0.336 71 Y C 0.701 176.285 175.900 -0.528 0.000 1.237 71 Y CA -0.353 57.628 58.100 -0.197 0.000 1.595 71 Y CB 0.237 38.786 38.460 0.149 0.000 1.508 71 Y HN 0.583 nan 8.280 nan 0.000 0.480 72 D N -2.390 117.364 120.400 -1.078 0.000 2.685 72 D HA 0.112 4.751 4.640 -0.000 0.000 0.236 72 D C -0.358 175.343 176.300 -0.997 0.000 1.233 72 D CA -0.746 52.799 54.000 -0.758 0.000 0.760 72 D CB 0.330 40.930 40.800 -0.334 0.000 1.410 72 D HN 0.014 nan 8.370 nan 0.000 0.439 73 Y N 0.445 120.602 120.300 -0.238 0.000 2.333 73 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 73 Y C 1.681 177.635 175.900 0.089 0.000 1.144 73 Y CA 1.466 59.630 58.100 0.106 0.000 1.228 73 Y CB -0.171 38.478 38.460 0.315 0.000 0.985 73 Y HN 0.491 nan 8.280 nan 0.000 0.542 74 D N -1.050 119.401 120.400 0.084 0.000 2.117 74 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 74 D C 2.038 178.378 176.300 0.066 0.000 0.982 74 D CA 1.831 55.887 54.000 0.092 0.000 0.828 74 D CB -0.324 40.492 40.800 0.025 0.000 0.967 74 D HN 0.290 nan 8.370 nan 0.000 0.464 75 T N 1.071 115.572 114.554 -0.089 0.000 2.777 75 T HA -0.114 4.235 4.350 -0.000 0.000 0.266 75 T C 1.780 176.529 174.700 0.082 0.000 1.040 75 T CA 0.688 62.747 62.100 -0.069 0.000 1.141 75 T CB -0.349 68.383 68.868 -0.226 0.000 0.868 75 T HN 0.038 nan 8.240 nan 0.000 0.444 76 F N 2.019 122.007 119.950 0.063 0.000 2.126 76 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 76 F C 2.697 178.621 175.800 0.206 0.000 1.096 76 F CA 0.161 58.229 58.000 0.113 0.000 1.255 76 F CB -1.527 37.495 39.000 0.037 0.000 0.997 76 F HN 0.165 nan 8.300 nan 0.000 0.479 77 A N 0.011 123.102 122.820 0.452 0.000 1.930 77 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 77 A C 2.466 180.257 177.584 0.346 0.000 1.175 77 A CA 1.597 53.918 52.037 0.474 0.000 0.627 77 A CB -1.194 18.148 19.000 0.570 0.000 0.815 77 A HN 0.291 nan 8.150 nan 0.000 0.443 78 A N 0.147 123.137 122.820 0.284 0.000 1.933 78 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 78 A C 1.751 179.353 177.584 0.031 0.000 1.175 78 A CA 1.864 53.996 52.037 0.158 0.000 0.628 78 A CB -0.545 18.548 19.000 0.156 0.000 0.814 78 A HN 0.445 nan 8.150 nan 0.000 0.444 79 D N -0.344 120.100 120.400 0.075 0.000 2.097 79 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 79 D C 1.857 178.081 176.300 -0.127 0.000 0.989 79 D CA 1.420 55.427 54.000 0.010 0.000 0.827 79 D CB -0.497 40.373 40.800 0.116 0.000 0.966 79 D HN 0.349 nan 8.370 nan 0.000 0.456 80 L N 1.331 122.512 121.223 -0.069 0.000 2.046 80 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 80 L C 1.673 178.370 176.870 -0.287 0.000 1.077 80 L CA 1.711 56.423 54.840 -0.212 0.000 0.747 80 L CB -0.870 41.160 42.059 -0.048 0.000 0.896 80 L HN 0.039 nan 8.230 nan 0.000 0.432 81 N N -1.223 117.356 118.700 -0.201 0.000 2.061 81 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 81 N C 1.527 176.905 175.510 -0.218 0.000 1.030 81 N CA 2.267 55.170 53.050 -0.245 0.000 0.856 81 N CB -0.058 38.031 38.487 -0.664 0.000 1.023 81 N HN 0.493 nan 8.380 nan 0.000 0.424 82 T N 0.947 115.383 114.554 -0.197 0.000 2.684 82 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 82 T C 2.106 176.664 174.700 -0.236 0.000 1.036 82 T CA 1.405 63.402 62.100 -0.172 0.000 1.148 82 T CB -0.413 68.379 68.868 -0.127 0.000 0.863 82 T HN 0.076 nan 8.240 nan 0.000 0.436 83 V N 1.747 121.461 119.914 -0.333 0.000 2.295 83 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 83 V C 2.541 178.440 176.094 -0.325 0.000 1.049 83 V CA 1.543 63.591 62.300 -0.419 0.000 1.024 83 V CB -0.826 30.637 31.823 -0.599 0.000 0.648 83 V HN 0.449 nan 8.190 nan 0.000 0.447 84 L N -0.433 120.618 121.223 -0.286 0.000 2.046 84 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 84 L C 2.748 179.534 176.870 -0.140 0.000 1.077 84 L CA 1.464 56.177 54.840 -0.212 0.000 0.747 84 L CB -0.752 41.173 42.059 -0.223 0.000 0.896 84 L HN 0.339 nan 8.230 nan 0.000 0.432 85 E N -0.191 119.932 120.200 -0.129 0.000 2.107 85 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 85 E C 2.221 178.766 176.600 -0.092 0.000 0.982 85 E CA 1.564 57.914 56.400 -0.084 0.000 0.809 85 E CB -0.360 29.299 29.700 -0.069 0.000 0.756 85 E HN 0.458 nan 8.360 nan 0.000 0.459 86 T N 1.958 116.434 114.554 -0.129 0.000 2.708 86 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 86 T C 2.041 176.664 174.700 -0.129 0.000 1.037 86 T CA 0.878 62.900 62.100 -0.131 0.000 1.146 86 T CB -0.157 68.603 68.868 -0.179 0.000 0.865 86 T HN 0.099 nan 8.240 nan 0.000 0.435 87 L N 0.751 121.874 121.223 -0.166 0.000 2.492 87 L HA 0.154 4.493 4.340 -0.000 0.000 0.223 87 L C 0.707 177.530 176.870 -0.079 0.000 1.132 87 L CA 0.127 54.892 54.840 -0.126 0.000 0.850 87 L CB -0.550 41.414 42.059 -0.158 0.000 0.966 87 L HN 0.211 nan 8.230 nan 0.000 0.454 88 D N 1.269 121.626 120.400 -0.072 0.000 2.697 88 D HA -0.191 4.449 4.640 -0.000 0.000 0.238 88 D C -0.175 176.104 176.300 -0.035 0.000 1.152 88 D CA 0.483 54.457 54.000 -0.044 0.000 0.666 88 D CB -0.879 39.903 40.800 -0.030 0.000 1.037 88 D HN 0.153 nan 8.370 nan 0.000 0.423 89 L N 0.576 121.771 121.223 -0.047 0.000 2.397 89 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 89 L C 0.930 177.791 176.870 -0.015 0.000 1.148 89 L CA -0.195 54.623 54.840 -0.036 0.000 0.825 89 L CB 0.871 42.896 42.059 -0.057 0.000 1.117 89 L HN 0.073 nan 8.230 nan 0.000 0.456 90 Q N 1.767 121.563 119.800 -0.007 0.000 2.375 90 Q HA 0.216 4.556 4.340 -0.000 0.000 0.271 90 Q C -0.599 175.405 176.000 0.007 0.000 1.074 90 Q CA -0.622 55.184 55.803 0.005 0.000 0.808 90 Q CB 2.059 30.800 28.738 0.005 0.000 1.327 90 Q HN 0.535 nan 8.270 nan 0.000 0.441 91 D N 0.384 120.792 120.400 0.014 0.000 2.751 91 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 91 D C -0.485 175.820 176.300 0.009 0.000 1.149 91 D CA 1.156 55.164 54.000 0.014 0.000 0.682 91 D CB -0.430 40.378 40.800 0.012 0.000 1.068 91 D HN 0.622 nan 8.370 nan 0.000 0.429 92 A N -0.365 122.456 122.820 0.002 0.000 2.304 92 A HA 0.573 4.892 4.320 -0.000 0.000 0.271 92 A C 0.426 177.999 177.584 -0.019 0.000 1.091 92 A CA -0.379 51.649 52.037 -0.016 0.000 0.812 92 A CB 1.280 20.257 19.000 -0.039 0.000 1.056 92 A HN 0.067 nan 8.150 nan 0.000 0.489 93 V N 2.217 122.107 119.914 -0.040 0.000 2.417 93 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 93 V C -0.269 175.777 176.094 -0.079 0.000 1.024 93 V CA -0.238 62.034 62.300 -0.046 0.000 0.861 93 V CB 1.138 32.920 31.823 -0.067 0.000 0.985 93 V HN 0.684 nan 8.190 nan 0.000 0.436 94 L N 5.455 126.630 121.223 -0.081 0.000 2.264 94 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 94 L C -0.589 176.181 176.870 -0.166 0.000 1.044 94 L CA -0.618 54.148 54.840 -0.123 0.000 0.807 94 L CB 1.620 43.613 42.059 -0.111 0.000 1.192 94 L HN 0.351 nan 8.230 nan 0.000 0.425 95 V N 2.652 122.456 119.914 -0.184 0.000 2.350 95 V HA 0.583 4.703 4.120 -0.000 0.000 0.285 95 V C 0.541 176.604 176.094 -0.050 0.000 1.014 95 V CA -0.449 61.746 62.300 -0.175 0.000 0.831 95 V CB 1.340 33.001 31.823 -0.271 0.000 1.000 95 V HN 0.871 nan 8.190 nan 0.000 0.433 96 G N 3.148 111.966 108.800 0.031 0.000 2.417 96 G HA2 0.701 4.660 3.960 -0.000 0.000 0.334 96 G HA3 0.701 4.660 3.960 -0.000 0.000 0.334 96 G C -1.562 173.573 174.900 0.392 0.000 1.150 96 G CA -0.521 44.703 45.100 0.207 0.000 0.923 96 G HN 0.521 nan 8.290 nan 0.000 0.485 97 F N 2.124 122.234 119.950 0.266 0.000 2.518 97 F HA 0.572 5.099 4.527 -0.000 0.000 0.323 97 F C 0.794 176.600 175.800 0.009 0.000 1.129 97 F CA 0.301 58.347 58.000 0.077 0.000 0.920 97 F CB 2.010 40.897 39.000 -0.187 0.000 1.160 97 F HN 0.919 nan 8.300 nan 0.000 0.440 98 S N 4.740 119.893 115.700 -0.911 0.000 4.138 98 S HA -0.429 4.040 4.470 -0.000 0.000 0.574 98 S C 1.612 176.046 174.600 -0.277 0.000 1.895 98 S CA 2.113 59.904 58.200 -0.681 0.000 4.239 98 S CB -1.447 61.075 63.200 -1.131 0.000 0.264 98 S HN 0.998 nan 8.310 nan 0.000 0.489 99 M N 1.290 120.771 119.600 -0.198 0.000 2.108 99 M HA -0.105 4.375 4.480 -0.000 0.000 0.257 99 M C 2.092 178.447 176.300 0.092 0.000 1.071 99 M CA 2.519 57.828 55.300 0.016 0.000 1.093 99 M CB -0.956 31.671 32.600 0.044 0.000 1.345 99 M HN 0.726 nan 8.290 nan 0.000 0.403 100 G N -1.233 107.572 108.800 0.008 0.000 2.498 100 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 100 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 100 G C 1.326 176.286 174.900 0.101 0.000 1.119 100 G CA 1.334 46.476 45.100 0.069 0.000 0.766 100 G HN 0.628 nan 8.290 nan 0.000 0.552 101 T N -1.671 112.920 114.554 0.060 0.000 2.962 101 T HA 0.092 4.442 4.350 -0.000 0.000 0.270 101 T C 2.355 177.016 174.700 -0.065 0.000 1.088 101 T CA 1.332 63.510 62.100 0.129 0.000 1.127 101 T CB -0.199 68.794 68.868 0.210 0.000 0.883 101 T HN 0.175 nan 8.240 nan 0.000 0.493 102 G N 1.555 110.196 108.800 -0.265 0.000 2.414 102 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 102 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 102 G C 1.481 176.342 174.900 -0.065 0.000 1.188 102 G CA 0.702 45.368 45.100 -0.724 0.000 0.783 102 G HN 0.525 nan 8.290 nan 0.000 0.537 103 E N 0.002 120.425 120.200 0.372 0.000 2.077 103 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 103 E C 2.760 179.557 176.600 0.328 0.000 0.989 103 E CA 0.804 57.475 56.400 0.452 0.000 0.800 103 E CB -0.284 29.642 29.700 0.377 0.000 0.746 103 E HN 0.264 nan 8.360 nan 0.000 0.452 104 V N 1.048 121.089 119.914 0.212 0.000 2.255 104 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 104 V C 2.255 178.549 176.094 0.333 0.000 1.051 104 V CA 1.931 64.348 62.300 0.196 0.000 1.018 104 V CB -0.967 30.821 31.823 -0.058 0.000 0.641 104 V HN 0.373 nan 8.190 nan 0.000 0.445 105 A N 0.272 123.291 122.820 0.332 0.000 1.883 105 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 105 A C 2.324 180.073 177.584 0.275 0.000 1.186 105 A CA 2.333 54.537 52.037 0.279 0.000 0.624 105 A CB -0.557 18.448 19.000 0.009 0.000 0.822 105 A HN 0.447 nan 8.150 nan 0.000 0.444 106 R N -1.392 119.297 120.500 0.315 0.000 2.075 106 R HA -0.127 4.212 4.340 -0.000 0.000 0.232 106 R C 1.929 178.426 176.300 0.329 0.000 1.126 106 R CA 1.935 58.235 56.100 0.332 0.000 0.963 106 R CB -1.150 29.409 30.300 0.432 0.000 0.858 106 R HN 0.619 nan 8.270 nan 0.000 0.435 107 Y N -0.107 120.386 120.300 0.322 0.000 2.097 107 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 107 Y C 2.007 178.120 175.900 0.356 0.000 1.152 107 Y CA 2.119 60.457 58.100 0.398 0.000 1.136 107 Y CB -0.590 38.027 38.460 0.262 0.000 0.975 107 Y HN -0.098 nan 8.280 nan 0.000 0.498 108 V N -0.413 119.639 119.914 0.231 0.000 2.332 108 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 108 V C 2.711 178.825 176.094 0.033 0.000 1.055 108 V CA 2.297 64.687 62.300 0.150 0.000 1.038 108 V CB -0.998 30.993 31.823 0.280 0.000 0.651 108 V HN 0.614 nan 8.190 nan 0.000 0.450 109 S N -1.142 114.595 115.700 0.062 0.000 2.368 109 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 109 S C 2.104 176.643 174.600 -0.102 0.000 1.029 109 S CA 2.031 60.236 58.200 0.007 0.000 0.988 109 S CB -0.128 63.112 63.200 0.066 0.000 0.838 109 S HN 0.605 nan 8.310 nan 0.000 0.462 110 S N -0.588 114.994 115.700 -0.197 0.000 2.421 110 S HA 0.215 4.684 4.470 -0.000 0.000 0.224 110 S C 0.951 175.076 174.600 -0.791 0.000 1.035 110 S CA 0.504 58.410 58.200 -0.490 0.000 0.953 110 S CB -0.246 62.581 63.200 -0.622 0.000 0.810 110 S HN 0.731 nan 8.310 nan 0.000 0.497 111 Y N 1.146 121.224 120.300 -0.370 0.000 2.481 111 Y HA 0.449 4.999 4.550 -0.000 0.000 0.247 111 Y C 1.286 177.008 175.900 -0.297 0.000 1.151 111 Y CA 0.005 57.875 58.100 -0.384 0.000 1.238 111 Y CB 0.249 38.299 38.460 -0.683 0.000 1.179 111 Y HN 0.312 nan 8.280 nan 0.000 0.524 112 G N 0.637 109.354 108.800 -0.137 0.000 2.795 112 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.664 112 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.664 112 G C 0.362 175.289 174.900 0.044 0.000 1.381 112 G CA -0.159 44.926 45.100 -0.026 0.000 0.853 112 G HN 0.411 nan 8.290 nan 0.000 0.545 113 T N -2.375 112.234 114.554 0.091 0.000 3.243 113 T HA 0.639 4.989 4.350 -0.000 0.000 0.264 113 T C 2.025 176.794 174.700 0.115 0.000 1.000 113 T CA 1.065 63.248 62.100 0.137 0.000 0.901 113 T CB 0.666 69.610 68.868 0.126 0.000 1.083 113 T HN 2.045 nan 8.240 nan 0.000 0.559 114 A N 2.467 125.347 122.820 0.101 0.000 1.940 114 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 114 A C 2.435 180.068 177.584 0.080 0.000 1.176 114 A CA 0.963 53.047 52.037 0.079 0.000 0.631 114 A CB -0.397 18.645 19.000 0.069 0.000 0.814 114 A HN 0.546 nan 8.150 nan 0.000 0.446 115 R N -1.130 119.433 120.500 0.106 0.000 2.334 115 R HA 0.220 4.560 4.340 -0.000 0.000 0.216 115 R C -0.550 175.791 176.300 0.068 0.000 0.905 115 R CA -0.098 56.048 56.100 0.076 0.000 1.064 115 R CB 0.295 30.645 30.300 0.083 0.000 1.046 115 R HN 0.334 nan 8.270 nan 0.000 0.508 116 I N -0.047 120.578 120.570 0.092 0.000 2.377 116 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 116 I C 0.958 177.111 176.117 0.061 0.000 0.987 116 I CA -0.405 60.942 61.300 0.078 0.000 1.185 116 I CB 1.361 39.440 38.000 0.131 0.000 1.341 116 I HN -0.048 nan 8.210 nan 0.000 0.455 117 A N 6.228 129.071 122.820 0.038 0.000 2.014 117 A HA 0.240 4.560 4.320 -0.000 0.000 0.210 117 A C 0.764 178.367 177.584 0.033 0.000 1.188 117 A CA 0.750 52.803 52.037 0.026 0.000 0.731 117 A CB 0.369 19.369 19.000 -0.000 0.000 0.858 117 A HN 0.728 nan 8.150 nan 0.000 0.464 118 K N -1.220 119.208 120.400 0.045 0.000 2.579 118 K HA 0.538 4.858 4.320 -0.000 0.000 0.284 118 K C -1.567 175.099 176.600 0.111 0.000 0.990 118 K CA -0.556 55.795 56.287 0.107 0.000 0.880 118 K CB 2.568 35.108 32.500 0.068 0.000 1.488 118 K HN 0.211 nan 8.250 nan 0.000 0.425 119 V N -2.149 117.857 119.914 0.153 0.000 2.876 119 V HA 0.972 5.092 4.120 -0.000 0.000 0.312 119 V C -1.220 174.786 176.094 -0.146 0.000 1.085 119 V CA -0.817 61.444 62.300 -0.064 0.000 0.945 119 V CB 1.612 33.360 31.823 -0.125 0.000 1.017 119 V HN 0.881 nan 8.190 nan 0.000 0.428 120 A N 3.422 126.031 122.820 -0.351 0.000 2.398 120 A HA 0.913 5.233 4.320 -0.000 0.000 0.301 120 A C -1.390 175.946 177.584 -0.412 0.000 1.041 120 A CA -0.402 51.442 52.037 -0.322 0.000 0.711 120 A CB 1.287 20.181 19.000 -0.177 0.000 1.240 120 A HN 0.871 nan 8.150 nan 0.000 0.420 121 F N 2.575 122.517 119.950 -0.014 0.000 2.403 121 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 121 F C -0.173 175.670 175.800 0.071 0.000 1.119 121 F CA -0.415 57.637 58.000 0.087 0.000 1.007 121 F CB 1.583 40.707 39.000 0.207 0.000 1.194 121 F HN 0.349 nan 8.300 nan 0.000 0.443 122 L N 3.457 124.828 121.223 0.245 0.000 2.305 122 L HA 0.688 5.027 4.340 -0.000 0.000 0.284 122 L C 0.568 177.469 176.870 0.053 0.000 1.013 122 L CA -1.357 53.593 54.840 0.183 0.000 0.819 122 L CB 1.584 43.809 42.059 0.276 0.000 1.227 122 L HN 0.829 nan 8.230 nan 0.000 0.417 123 A N 2.428 125.152 122.820 -0.160 0.000 2.610 123 A HA -0.158 4.162 4.320 -0.000 0.000 0.299 123 A C 0.575 178.084 177.584 -0.124 0.000 1.487 123 A CA 0.469 52.205 52.037 -0.502 0.000 0.743 123 A CB -2.023 16.567 19.000 -0.683 0.000 1.070 123 A HN 0.693 nan 8.150 nan 0.000 0.439 124 S N -0.438 115.384 115.700 0.203 0.000 2.572 124 S HA 0.388 4.858 4.470 -0.000 0.000 0.279 124 S C 1.605 176.277 174.600 0.120 0.000 1.341 124 S CA 0.095 58.412 58.200 0.196 0.000 1.043 124 S CB 0.805 64.198 63.200 0.321 0.000 0.887 124 S HN 0.503 nan 8.310 nan 0.000 0.516 125 L N 0.718 121.911 121.223 -0.050 0.000 2.209 125 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 125 L C 0.612 177.447 176.870 -0.059 0.000 1.094 125 L CA 0.664 55.481 54.840 -0.039 0.000 0.790 125 L CB -0.324 41.715 42.059 -0.032 0.000 0.932 125 L HN 0.521 nan 8.230 nan 0.000 0.447 126 E N 0.497 120.499 120.200 -0.330 0.000 2.436 126 E HA -0.038 4.312 4.350 -0.000 0.000 0.262 126 E C -1.713 174.687 176.600 -0.333 0.000 1.063 126 E CA -0.985 55.089 56.400 -0.543 0.000 0.944 126 E CB 0.004 28.742 29.700 -1.602 0.000 0.950 126 E HN -0.023 nan 8.360 nan 0.000 0.444 127 P HA 0.099 nan 4.420 nan 0.000 0.228 127 P C -0.586 176.833 177.300 0.199 0.000 1.166 127 P CA 0.432 63.470 63.100 -0.103 0.000 0.812 127 P CB 0.506 32.195 31.700 -0.020 0.000 0.857 128 F N -0.280 119.684 119.950 0.023 0.000 3.306 128 F HA 0.221 4.748 4.527 -0.000 0.000 0.370 128 F C 0.126 175.963 175.800 0.063 0.000 1.251 128 F CA -1.232 56.791 58.000 0.040 0.000 1.276 128 F CB -0.068 38.932 39.000 0.000 0.000 1.682 128 F HN -0.354 nan 8.300 nan 0.000 0.697 129 L N 3.333 124.655 121.223 0.165 0.000 2.201 129 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 129 L C 0.674 177.500 176.870 -0.074 0.000 1.105 129 L CA 0.633 55.512 54.840 0.065 0.000 0.775 129 L CB -0.034 42.158 42.059 0.222 0.000 0.913 129 L HN 0.464 nan 8.230 nan 0.000 0.440 130 L N 1.215 122.188 121.223 -0.417 0.000 2.418 130 L HA 0.032 4.372 4.340 -0.000 0.000 0.274 130 L C 0.565 177.098 176.870 -0.562 0.000 1.135 130 L CA 0.512 55.097 54.840 -0.425 0.000 0.870 130 L CB 0.381 42.181 42.059 -0.431 0.000 1.154 130 L HN -0.079 nan 8.230 nan 0.000 0.462 131 K N 3.974 124.234 120.400 -0.233 0.000 2.315 131 K HA 0.273 4.593 4.320 -0.000 0.000 0.291 131 K C -0.237 176.269 176.600 -0.157 0.000 1.074 131 K CA 0.057 56.231 56.287 -0.188 0.000 0.936 131 K CB 0.137 32.569 32.500 -0.113 0.000 1.049 131 K HN 0.859 nan 8.250 nan 0.000 0.471 132 T N -0.333 114.129 114.554 -0.153 0.000 2.742 132 T HA 0.218 4.568 4.350 -0.000 0.000 0.282 132 T C 0.670 175.359 174.700 -0.018 0.000 1.025 132 T CA -0.734 61.331 62.100 -0.059 0.000 1.020 132 T CB 1.065 69.939 68.868 0.010 0.000 1.317 132 T HN 0.383 nan 8.240 nan 0.000 0.538 133 D N 0.957 121.365 120.400 0.013 0.000 2.092 133 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 133 D C 1.544 177.862 176.300 0.030 0.000 0.994 133 D CA 1.842 55.852 54.000 0.018 0.000 0.828 133 D CB -0.143 40.673 40.800 0.027 0.000 0.963 133 D HN 0.858 nan 8.370 nan 0.000 0.450 134 D N -0.620 119.816 120.400 0.060 0.000 2.339 134 D HA -0.070 4.570 4.640 -0.000 0.000 0.217 134 D C 0.056 176.419 176.300 0.104 0.000 1.050 134 D CA 0.020 54.066 54.000 0.077 0.000 0.856 134 D CB -0.258 40.593 40.800 0.086 0.000 0.922 134 D HN -0.015 nan 8.370 nan 0.000 0.518 135 N N 0.694 119.438 118.700 0.072 0.000 2.711 135 N HA 0.164 4.904 4.740 -0.000 0.000 0.263 135 N C -2.184 173.290 175.510 -0.060 0.000 1.667 135 N CA -1.319 51.750 53.050 0.033 0.000 0.785 135 N CB 1.479 40.001 38.487 0.058 0.000 1.231 135 N HN -0.212 nan 8.380 nan 0.000 0.503 136 P HA -0.001 nan 4.420 nan 0.000 0.230 136 P C 0.053 177.327 177.300 -0.045 0.000 1.158 136 P CA 0.845 63.923 63.100 -0.037 0.000 0.769 136 P CB 0.517 32.206 31.700 -0.018 0.000 0.807 137 D N 0.014 120.391 120.400 -0.037 0.000 2.355 137 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 137 D C 1.367 177.633 176.300 -0.056 0.000 1.004 137 D CA 0.359 54.339 54.000 -0.032 0.000 0.880 137 D CB -0.338 40.459 40.800 -0.004 0.000 0.911 137 D HN 0.118 nan 8.370 nan 0.000 0.528 138 G N 0.188 108.925 108.800 -0.104 0.000 2.491 138 G HA2 0.237 4.197 3.960 -0.000 0.000 0.238 138 G HA3 0.237 4.197 3.960 -0.000 0.000 0.238 138 G C 1.145 175.988 174.900 -0.096 0.000 1.277 138 G CA 0.198 45.208 45.100 -0.150 0.000 0.851 138 G HN 0.114 nan 8.290 nan 0.000 0.573 139 A N 1.963 124.749 122.820 -0.057 0.000 1.872 139 A HA 0.540 4.860 4.320 -0.000 0.000 0.214 139 A C 1.523 179.008 177.584 -0.166 0.000 1.187 139 A CA 2.071 54.059 52.037 -0.080 0.000 0.614 139 A CB -0.279 18.704 19.000 -0.029 0.000 0.826 139 A HN 1.965 nan 8.150 nan 0.000 0.442 140 A N -1.732 121.012 122.820 -0.127 0.000 2.609 140 A HA 0.671 4.990 4.320 -0.000 0.000 0.291 140 A C -3.106 174.449 177.584 -0.048 0.000 1.096 140 A CA -1.483 50.402 52.037 -0.254 0.000 0.684 140 A CB 0.848 19.383 19.000 -0.774 0.000 1.282 140 A HN 0.073 nan 8.150 nan 0.000 0.412 141 P HA 0.198 nan 4.420 nan 0.000 0.274 141 P C 0.346 177.693 177.300 0.078 0.000 1.246 141 P CA 0.025 63.126 63.100 0.000 0.000 0.795 141 P CB 0.909 32.596 31.700 -0.023 0.000 1.006 142 Q N 1.629 121.457 119.800 0.048 0.000 2.082 142 Q HA -0.268 4.071 4.340 -0.000 0.000 0.211 142 Q C 1.870 177.902 176.000 0.054 0.000 1.002 142 Q CA 2.722 58.538 55.803 0.022 0.000 0.868 142 Q CB -0.866 27.838 28.738 -0.057 0.000 0.931 142 Q HN 0.535 nan 8.270 nan 0.000 0.414 143 E N -0.443 119.769 120.200 0.020 0.000 2.273 143 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 143 E C 1.878 178.461 176.600 -0.028 0.000 1.002 143 E CA 1.300 57.698 56.400 -0.002 0.000 0.828 143 E CB -0.866 28.833 29.700 -0.002 0.000 0.747 143 E HN 0.586 nan 8.360 nan 0.000 0.491 144 F N 1.242 121.062 119.950 -0.218 0.000 2.084 144 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 144 F C 1.938 177.474 175.800 -0.441 0.000 1.111 144 F CA 1.234 59.015 58.000 -0.365 0.000 1.224 144 F CB -0.314 38.394 39.000 -0.487 0.000 0.991 144 F HN -0.163 nan 8.300 nan 0.000 0.471 145 F N 1.181 121.114 119.950 -0.030 0.000 2.171 145 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 145 F C 2.227 177.919 175.800 -0.181 0.000 1.090 145 F CA 1.484 59.436 58.000 -0.081 0.000 1.293 145 F CB -1.152 37.935 39.000 0.144 0.000 1.013 145 F HN -0.003 nan 8.300 nan 0.000 0.486 146 D N -0.016 120.378 120.400 -0.009 0.000 2.123 146 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 146 D C 2.547 178.759 176.300 -0.147 0.000 0.992 146 D CA 1.564 55.528 54.000 -0.060 0.000 0.833 146 D CB -0.980 39.797 40.800 -0.038 0.000 0.954 146 D HN 0.334 nan 8.370 nan 0.000 0.455 147 G N 0.245 108.916 108.800 -0.216 0.000 2.422 147 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 147 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 147 G C 1.770 176.522 174.900 -0.248 0.000 1.140 147 G CA 0.263 45.232 45.100 -0.218 0.000 0.775 147 G HN 0.262 nan 8.290 nan 0.000 0.545 148 I N 0.390 120.765 120.570 -0.325 0.000 2.163 148 I HA -0.130 4.039 4.170 -0.000 0.000 0.240 148 I C 2.752 178.625 176.117 -0.407 0.000 1.081 148 I CA 0.455 61.578 61.300 -0.296 0.000 1.353 148 I CB -0.427 37.419 38.000 -0.257 0.000 1.054 148 I HN -0.011 nan 8.210 nan 0.000 0.407 149 V N 1.237 120.937 119.914 -0.357 0.000 2.324 149 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 149 V C 2.730 178.634 176.094 -0.316 0.000 1.060 149 V CA 2.182 64.263 62.300 -0.364 0.000 1.042 149 V CB -1.128 30.539 31.823 -0.261 0.000 0.650 149 V HN 0.528 nan 8.190 nan 0.000 0.450 150 A N -0.227 122.453 122.820 -0.234 0.000 1.898 150 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 150 A C 2.418 179.890 177.584 -0.187 0.000 1.181 150 A CA 1.929 53.858 52.037 -0.180 0.000 0.620 150 A CB -0.730 18.194 19.000 -0.126 0.000 0.819 150 A HN 0.579 nan 8.150 nan 0.000 0.442 151 A N -0.542 122.158 122.820 -0.200 0.000 1.933 151 A HA 0.018 4.337 4.320 -0.000 0.000 0.218 151 A C 2.219 179.625 177.584 -0.296 0.000 1.175 151 A CA 1.733 53.685 52.037 -0.141 0.000 0.628 151 A CB -0.844 18.165 19.000 0.015 0.000 0.814 151 A HN 0.356 nan 8.150 nan 0.000 0.444 152 V N 0.291 119.848 119.914 -0.594 0.000 2.295 152 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 152 V C 2.417 178.280 176.094 -0.384 0.000 1.049 152 V CA 2.347 64.223 62.300 -0.707 0.000 1.024 152 V CB -0.645 30.703 31.823 -0.792 0.000 0.648 152 V HN 0.548 nan 8.190 nan 0.000 0.447 153 K N 0.180 120.395 120.400 -0.307 0.000 2.209 153 K HA -0.086 4.233 4.320 -0.000 0.000 0.204 153 K C 2.260 178.775 176.600 -0.143 0.000 1.048 153 K CA 1.281 57.447 56.287 -0.202 0.000 0.940 153 K CB -0.358 32.038 32.500 -0.172 0.000 0.729 153 K HN 0.484 nan 8.250 nan 0.000 0.451 154 A N 1.389 124.131 122.820 -0.129 0.000 1.902 154 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 154 A C 0.750 178.308 177.584 -0.043 0.000 1.181 154 A CA 1.531 53.527 52.037 -0.068 0.000 0.623 154 A CB 0.083 19.058 19.000 -0.042 0.000 0.818 154 A HN 0.322 nan 8.150 nan 0.000 0.443 155 D N -2.494 117.871 120.400 -0.059 0.000 2.266 155 D HA 0.067 4.707 4.640 -0.000 0.000 0.218 155 D C 0.827 177.049 176.300 -0.131 0.000 1.311 155 D CA -0.144 53.844 54.000 -0.020 0.000 0.918 155 D CB 0.209 41.053 40.800 0.072 0.000 1.530 155 D HN 0.347 nan 8.370 nan 0.000 0.514 156 R N 1.887 122.161 120.500 -0.377 0.000 2.115 156 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 156 R C 0.763 176.542 176.300 -0.868 0.000 1.111 156 R CA 1.032 56.715 56.100 -0.695 0.000 0.976 156 R CB -0.524 29.309 30.300 -0.778 0.000 0.870 156 R HN 0.300 nan 8.270 nan 0.000 0.445 157 Y N 1.681 121.909 120.300 -0.121 0.000 2.145 157 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 157 Y C 2.935 179.076 175.900 0.402 0.000 1.145 157 Y CA 1.320 59.571 58.100 0.252 0.000 1.148 157 Y CB -0.678 38.037 38.460 0.426 0.000 0.981 157 Y HN 0.226 nan 8.280 nan 0.000 0.507 158 A N -0.283 122.754 122.820 0.362 0.000 1.930 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 158 A C 2.123 179.831 177.584 0.206 0.000 1.175 158 A CA 1.221 53.422 52.037 0.274 0.000 0.627 158 A CB -1.350 17.764 19.000 0.190 0.000 0.815 158 A HN 0.497 nan 8.150 nan 0.000 0.443 159 F N 0.121 120.040 119.950 -0.052 0.000 2.091 159 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 159 F C 2.040 177.874 175.800 0.057 0.000 1.103 159 F CA 1.936 59.886 58.000 -0.083 0.000 1.228 159 F CB -0.567 38.270 39.000 -0.271 0.000 0.984 159 F HN 0.319 nan 8.300 nan 0.000 0.477 160 Y N 0.968 121.304 120.300 0.061 0.000 2.151 160 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 160 Y C 2.760 178.765 175.900 0.174 0.000 1.166 160 Y CA 1.661 59.745 58.100 -0.027 0.000 1.163 160 Y CB -1.805 36.706 38.460 0.086 0.000 0.974 160 Y HN 0.071 nan 8.280 nan 0.000 0.511 161 T N -0.510 114.344 114.554 0.500 0.000 2.635 161 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 161 T C 2.287 177.113 174.700 0.211 0.000 1.040 161 T CA 1.794 64.126 62.100 0.386 0.000 1.156 161 T CB -1.034 67.982 68.868 0.246 0.000 0.863 161 T HN 0.585 nan 8.240 nan 0.000 0.430 162 G N 0.121 108.964 108.800 0.072 0.000 2.408 162 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 162 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 162 G C 1.360 176.232 174.900 -0.047 0.000 1.150 162 G CA 0.327 45.438 45.100 0.018 0.000 0.776 162 G HN 0.461 nan 8.290 nan 0.000 0.542 163 F N 1.053 120.767 119.950 -0.392 0.000 2.069 163 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 163 F C 2.271 177.957 175.800 -0.191 0.000 1.113 163 F CA 1.407 59.127 58.000 -0.466 0.000 1.214 163 F CB -0.275 38.156 39.000 -0.949 0.000 0.978 163 F HN 0.108 nan 8.300 nan 0.000 0.474 164 F N 0.915 120.901 119.950 0.059 0.000 2.250 164 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 164 F C 2.475 178.376 175.800 0.168 0.000 1.077 164 F CA 1.369 59.435 58.000 0.110 0.000 1.348 164 F CB -1.461 37.702 39.000 0.272 0.000 1.040 164 F HN 0.139 nan 8.300 nan 0.000 0.509 165 N N 0.312 119.152 118.700 0.234 0.000 2.043 165 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 165 N C 1.326 176.914 175.510 0.130 0.000 1.037 165 N CA 1.786 54.943 53.050 0.179 0.000 0.851 165 N CB -0.175 38.375 38.487 0.105 0.000 1.027 165 N HN 0.240 nan 8.380 nan 0.000 0.422 166 D N -0.571 119.842 120.400 0.023 0.000 2.333 166 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 166 D C 1.563 177.837 176.300 -0.044 0.000 0.984 166 D CA 0.011 54.002 54.000 -0.014 0.000 0.873 166 D CB -0.194 40.571 40.800 -0.060 0.000 0.935 166 D HN 0.243 nan 8.370 nan 0.000 0.521 167 F N 0.549 120.313 119.950 -0.310 0.000 2.113 167 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 167 F C 1.418 177.124 175.800 -0.157 0.000 1.103 167 F CA 1.408 59.192 58.000 -0.359 0.000 1.248 167 F CB -0.072 38.569 39.000 -0.599 0.000 0.999 167 F HN -0.123 nan 8.300 nan 0.000 0.475 168 Y N 0.300 120.779 120.300 0.298 0.000 2.457 168 Y HA 0.225 4.775 4.550 -0.000 0.000 0.263 168 Y C 0.358 176.331 175.900 0.121 0.000 1.164 168 Y CA -0.413 57.804 58.100 0.195 0.000 1.274 168 Y CB -0.908 37.711 38.460 0.265 0.000 1.097 168 Y HN 0.024 nan 8.280 nan 0.000 0.523 169 N N 0.310 119.136 118.700 0.211 0.000 2.714 169 N HA -0.219 4.521 4.740 -0.000 0.000 0.253 169 N C 0.653 176.258 175.510 0.159 0.000 1.024 169 N CA 0.583 53.720 53.050 0.146 0.000 0.726 169 N CB -1.517 37.039 38.487 0.115 0.000 0.908 169 N HN 0.413 nan 8.380 nan 0.000 0.542 170 L N -0.122 121.207 121.223 0.178 0.000 2.127 170 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 170 L C 2.304 179.230 176.870 0.093 0.000 1.089 170 L CA 1.823 56.748 54.840 0.142 0.000 0.757 170 L CB -0.322 41.827 42.059 0.151 0.000 0.899 170 L HN 0.456 nan 8.230 nan 0.000 0.434 171 D N 0.731 121.182 120.400 0.086 0.000 2.149 171 D HA -0.276 4.364 4.640 -0.000 0.000 0.198 171 D C 1.507 177.843 176.300 0.059 0.000 0.990 171 D CA 2.031 56.069 54.000 0.063 0.000 0.839 171 D CB -0.216 40.619 40.800 0.058 0.000 0.948 171 D HN 0.645 nan 8.370 nan 0.000 0.460 172 E N -0.384 119.858 120.200 0.070 0.000 2.251 172 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 172 E C 1.512 178.152 176.600 0.067 0.000 0.964 172 E CA 0.103 56.542 56.400 0.065 0.000 0.868 172 E CB -0.105 29.638 29.700 0.072 0.000 0.828 172 E HN 0.117 nan 8.360 nan 0.000 0.481 173 N N 0.716 119.465 118.700 0.082 0.000 2.388 173 N HA 0.072 4.812 4.740 -0.000 0.000 0.176 173 N C 0.219 175.754 175.510 0.043 0.000 1.062 173 N CA -0.057 53.037 53.050 0.073 0.000 0.895 173 N CB 0.403 38.962 38.487 0.120 0.000 1.018 173 N HN 0.110 nan 8.380 nan 0.000 0.456 174 L N 1.033 122.279 121.223 0.038 0.000 2.513 174 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 174 L C 1.263 178.137 176.870 0.007 0.000 1.187 174 L CA 0.893 55.739 54.840 0.009 0.000 0.895 174 L CB 0.105 42.171 42.059 0.012 0.000 1.147 174 L HN 0.482 nan 8.230 nan 0.000 0.483 175 G N 1.755 110.554 108.800 -0.002 0.000 2.199 175 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.254 175 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.254 175 G C 0.654 175.555 174.900 0.002 0.000 0.982 175 G CA 1.088 46.188 45.100 -0.000 0.000 0.632 175 G HN 0.963 nan 8.290 nan 0.000 0.529 176 T N -3.077 111.479 114.554 0.004 0.000 3.272 176 T HA 0.299 4.649 4.350 -0.000 0.000 0.247 176 T C 1.910 176.602 174.700 -0.013 0.000 0.990 176 T CA 0.871 62.967 62.100 -0.006 0.000 1.213 176 T CB 0.093 68.956 68.868 -0.007 0.000 1.124 176 T HN 0.251 nan 8.240 nan 0.000 0.401 177 R N 0.141 120.639 120.500 -0.004 0.000 2.265 177 R HA 0.587 4.926 4.340 -0.000 0.000 0.194 177 R C 0.002 176.361 176.300 0.098 0.000 0.931 177 R CA 0.109 56.205 56.100 -0.007 0.000 1.032 177 R CB 0.590 30.860 30.300 -0.051 0.000 0.980 177 R HN 0.412 nan 8.270 nan 0.000 0.497 178 I N 0.912 121.527 120.570 0.075 0.000 2.692 178 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 178 I C -0.813 175.290 176.117 -0.023 0.000 1.200 178 I CA -0.697 60.636 61.300 0.054 0.000 1.036 178 I CB 2.105 40.007 38.000 -0.163 0.000 1.258 178 I HN 0.009 nan 8.210 nan 0.000 0.421 179 S N 3.893 119.573 115.700 -0.033 0.000 2.646 179 S HA 0.308 4.778 4.470 -0.000 0.000 0.276 179 S C 0.830 175.351 174.600 -0.133 0.000 1.222 179 S CA -0.449 57.717 58.200 -0.056 0.000 1.014 179 S CB 1.748 64.933 63.200 -0.025 0.000 0.991 179 S HN 0.831 nan 8.310 nan 0.000 0.533 180 E N 0.700 120.846 120.200 -0.091 0.000 2.110 180 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 180 E C 1.266 177.789 176.600 -0.128 0.000 0.988 180 E CA 1.497 57.837 56.400 -0.099 0.000 0.804 180 E CB -0.120 29.542 29.700 -0.064 0.000 0.745 180 E HN 0.794 nan 8.360 nan 0.000 0.458 181 E N 0.283 120.411 120.200 -0.119 0.000 2.106 181 E HA -0.125 4.224 4.350 -0.000 0.000 0.192 181 E C 1.833 178.304 176.600 -0.214 0.000 0.984 181 E CA 1.184 57.508 56.400 -0.127 0.000 0.806 181 E CB -0.235 29.414 29.700 -0.085 0.000 0.750 181 E HN 0.377 nan 8.360 nan 0.000 0.458 182 A N 0.564 123.200 122.820 -0.307 0.000 1.930 182 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 182 A C 2.429 179.668 177.584 -0.575 0.000 1.175 182 A CA 1.199 52.886 52.037 -0.583 0.000 0.627 182 A CB -0.611 17.849 19.000 -0.899 0.000 0.815 182 A HN 0.150 nan 8.150 nan 0.000 0.443 183 V N 0.292 119.931 119.914 -0.458 0.000 2.343 183 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 183 V C 2.640 178.582 176.094 -0.253 0.000 1.051 183 V CA 2.307 64.377 62.300 -0.384 0.000 1.036 183 V CB -0.892 30.792 31.823 -0.232 0.000 0.654 183 V HN 0.677 nan 8.190 nan 0.000 0.451 184 R N 1.544 121.949 120.500 -0.160 0.000 2.096 184 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 184 R C 2.136 178.429 176.300 -0.013 0.000 1.139 184 R CA 2.365 58.432 56.100 -0.055 0.000 0.952 184 R CB -1.159 29.096 30.300 -0.075 0.000 0.854 184 R HN 0.641 nan 8.270 nan 0.000 0.436 185 N N -0.512 118.110 118.700 -0.130 0.000 2.069 185 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 185 N C 1.409 176.814 175.510 -0.175 0.000 1.031 185 N CA 2.030 54.995 53.050 -0.143 0.000 0.852 185 N CB -0.121 38.236 38.487 -0.216 0.000 1.018 185 N HN 0.278 nan 8.380 nan 0.000 0.423 186 S N -0.120 115.386 115.700 -0.323 0.000 2.382 186 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 186 S C 1.356 175.734 174.600 -0.369 0.000 1.027 186 S CA 0.933 58.846 58.200 -0.479 0.000 0.991 186 S CB -0.491 62.115 63.200 -0.991 0.000 0.823 186 S HN 0.547 nan 8.310 nan 0.000 0.469 187 W N 2.692 123.763 121.300 -0.382 0.000 2.335 187 W HA -0.139 4.521 4.660 -0.000 0.000 0.311 187 W C 1.897 178.402 176.519 -0.023 0.000 1.213 187 W CA 1.631 58.950 57.345 -0.044 0.000 1.274 187 W CB -0.674 28.827 29.460 0.067 0.000 1.148 187 W HN 0.322 nan 8.180 nan 0.000 0.498 188 N N -1.163 117.677 118.700 0.233 0.000 2.104 188 N HA -0.207 4.532 4.740 -0.000 0.000 0.190 188 N C 1.510 176.944 175.510 -0.127 0.000 1.024 188 N CA 2.100 55.207 53.050 0.095 0.000 0.853 188 N CB -0.464 38.103 38.487 0.132 0.000 1.008 188 N HN 0.102 nan 8.380 nan 0.000 0.424 189 T N 0.567 115.034 114.554 -0.145 0.000 2.746 189 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 189 T C 2.048 176.588 174.700 -0.266 0.000 1.039 189 T CA 1.152 63.153 62.100 -0.164 0.000 1.142 189 T CB -0.269 68.516 68.868 -0.138 0.000 0.866 189 T HN 0.324 nan 8.240 nan 0.000 0.444 190 A N 1.601 124.159 122.820 -0.436 0.000 1.873 190 A HA 0.198 4.518 4.320 -0.000 0.000 0.215 190 A C 2.652 179.764 177.584 -0.787 0.000 1.186 190 A CA 1.719 53.279 52.037 -0.796 0.000 0.616 190 A CB -1.152 17.063 19.000 -1.308 0.000 0.823 190 A HN 0.498 nan 8.150 nan 0.000 0.442 191 A N 0.141 122.516 122.820 -0.741 0.000 2.070 191 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 191 A C 2.378 179.910 177.584 -0.087 0.000 1.159 191 A CA 2.140 53.993 52.037 -0.306 0.000 0.656 191 A CB -0.780 17.879 19.000 -0.569 0.000 0.800 191 A HN 1.029 nan 8.150 nan 0.000 0.453 192 S N -0.483 115.135 115.700 -0.137 0.000 2.527 192 S HA 0.279 4.748 4.470 -0.000 0.000 0.222 192 S C 1.175 175.738 174.600 -0.063 0.000 0.985 192 S CA 0.449 58.616 58.200 -0.056 0.000 0.921 192 S CB -0.677 62.493 63.200 -0.050 0.000 0.772 192 S HN 0.678 nan 8.310 nan 0.000 0.529 193 G N 0.515 109.245 108.800 -0.118 0.000 2.634 193 G HA2 0.481 4.441 3.960 -0.000 0.000 0.255 193 G HA3 0.481 4.441 3.960 -0.000 0.000 0.255 193 G C 0.332 175.140 174.900 -0.153 0.000 1.205 193 G CA -0.309 44.678 45.100 -0.189 0.000 0.884 193 G HN 0.538 nan 8.290 nan 0.000 0.549 194 G N -0.814 107.845 108.800 -0.235 0.000 2.491 194 G HA2 0.349 4.309 3.960 -0.000 0.000 0.242 194 G HA3 0.349 4.309 3.960 -0.000 0.000 0.242 194 G C 0.775 175.557 174.900 -0.197 0.000 1.266 194 G CA 0.163 45.161 45.100 -0.170 0.000 0.844 194 G HN 0.711 nan 8.290 nan 0.000 0.571 195 F N 1.840 121.760 119.950 -0.050 0.000 2.134 195 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 195 F C 1.923 177.649 175.800 -0.123 0.000 1.097 195 F CA 1.070 59.021 58.000 -0.081 0.000 1.264 195 F CB -0.630 38.350 39.000 -0.034 0.000 1.001 195 F HN 0.390 nan 8.300 nan 0.000 0.479 196 F N 1.883 121.119 119.950 -1.190 0.000 2.051 196 F HA -0.036 4.491 4.527 -0.000 0.000 0.296 196 F C 2.520 177.925 175.800 -0.658 0.000 1.122 196 F CA 1.695 59.158 58.000 -0.895 0.000 1.201 196 F CB -1.040 37.358 39.000 -1.003 0.000 0.978 196 F HN 0.081 nan 8.300 nan 0.000 0.472 197 A N 0.293 122.810 122.820 -0.505 0.000 1.978 197 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 197 A C 2.376 179.728 177.584 -0.386 0.000 1.170 197 A CA 1.779 53.334 52.037 -0.805 0.000 0.636 197 A CB -1.576 16.950 19.000 -0.790 0.000 0.810 197 A HN 0.543 nan 8.150 nan 0.000 0.448 198 A N -0.183 122.478 122.820 -0.266 0.000 1.883 198 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 198 A C 2.457 179.991 177.584 -0.083 0.000 1.186 198 A CA 2.228 54.283 52.037 0.029 0.000 0.624 198 A CB -0.917 18.083 19.000 0.000 0.000 0.822 198 A HN 1.099 nan 8.150 nan 0.000 0.444 199 A N -1.022 121.607 122.820 -0.319 0.000 2.021 199 A HA 0.436 4.756 4.320 -0.000 0.000 0.216 199 A C 2.305 179.615 177.584 -0.457 0.000 1.163 199 A CA 1.417 53.207 52.037 -0.412 0.000 0.676 199 A CB -0.573 18.178 19.000 -0.415 0.000 0.818 199 A HN 0.924 nan 8.150 nan 0.000 0.453 200 A N -0.186 122.327 122.820 -0.512 0.000 1.975 200 A HA 0.375 4.695 4.320 -0.000 0.000 0.215 200 A C 2.385 179.811 177.584 -0.264 0.000 1.170 200 A CA 1.375 53.167 52.037 -0.409 0.000 0.656 200 A CB -0.747 18.022 19.000 -0.385 0.000 0.821 200 A HN 0.847 nan 8.150 nan 0.000 0.449 201 A N 0.821 123.527 122.820 -0.190 0.000 1.883 201 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 201 A C 0.177 177.361 177.584 -0.668 0.000 1.186 201 A CA 1.884 53.870 52.037 -0.084 0.000 0.624 201 A CB -1.721 17.502 19.000 0.371 0.000 0.822 201 A HN 0.431 nan 8.150 nan 0.000 0.444 202 P HA -0.183 nan 4.420 nan 0.000 0.217 202 P C 1.655 178.383 177.300 -0.953 0.000 1.148 202 P CA 2.102 64.139 63.100 -1.771 0.000 0.828 202 P CB -0.391 30.514 31.700 -1.325 0.000 0.783 203 T N -4.336 109.887 114.554 -0.552 0.000 3.007 203 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 203 T C 1.630 175.910 174.700 -0.700 0.000 1.107 203 T CA 1.689 63.506 62.100 -0.472 0.000 1.118 203 T CB -1.512 67.221 68.868 -0.225 0.000 0.889 203 T HN 0.218 nan 8.240 nan 0.000 0.506 204 T N -2.763 111.575 114.554 -0.361 0.000 3.067 204 T HA 0.035 4.384 4.350 -0.000 0.000 0.257 204 T C 1.478 176.305 174.700 0.212 0.000 1.105 204 T CA -0.181 61.897 62.100 -0.037 0.000 1.104 204 T CB -0.547 68.440 68.868 0.199 0.000 0.925 204 T HN 0.412 nan 8.240 nan 0.000 0.498 205 W N 2.658 123.884 121.300 -0.125 0.000 2.342 205 W HA 0.039 4.699 4.660 -0.000 0.000 0.297 205 W C 1.414 177.876 176.519 -0.094 0.000 1.213 205 W CA 0.100 57.448 57.345 0.005 0.000 1.251 205 W CB -1.382 28.109 29.460 0.052 0.000 1.136 205 W HN 0.623 nan 8.180 nan 0.000 0.526 206 Y N -0.455 119.812 120.300 -0.054 0.000 2.801 206 Y HA 0.553 5.103 4.550 -0.000 0.000 0.340 206 Y C 0.326 176.265 175.900 0.065 0.000 1.088 206 Y CA -1.060 56.965 58.100 -0.126 0.000 1.444 206 Y CB -1.422 36.710 38.460 -0.546 0.000 1.251 206 Y HN -0.394 nan 8.280 nan 0.000 0.522 207 T N 1.830 116.339 114.554 -0.075 0.000 2.901 207 T HA -0.034 4.316 4.350 -0.000 0.000 0.301 207 T C -0.344 174.009 174.700 -0.579 0.000 1.012 207 T CA -0.021 61.846 62.100 -0.388 0.000 1.135 207 T CB 0.376 68.893 68.868 -0.584 0.000 0.936 207 T HN 0.404 nan 8.240 nan 0.000 0.539 208 D N 1.698 121.661 120.400 -0.728 0.000 2.316 208 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 208 D C -0.313 175.543 176.300 -0.740 0.000 1.171 208 D CA -0.639 52.813 54.000 -0.914 0.000 0.856 208 D CB 0.226 40.259 40.800 -1.278 0.000 1.090 208 D HN 0.401 nan 8.370 nan 0.000 0.476 209 F N 2.401 122.218 119.950 -0.222 0.000 2.641 209 F HA 0.299 4.826 4.527 -0.000 0.000 0.302 209 F C 2.123 177.819 175.800 -0.173 0.000 1.098 209 F CA -0.427 57.453 58.000 -0.200 0.000 1.318 209 F CB 0.195 39.050 39.000 -0.243 0.000 1.035 209 F HN 0.249 nan 8.300 nan 0.000 0.551 210 R N 0.450 120.915 120.500 -0.058 0.000 2.105 210 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 210 R C 2.281 178.565 176.300 -0.028 0.000 1.135 210 R CA 1.402 57.479 56.100 -0.039 0.000 0.967 210 R CB -0.379 29.883 30.300 -0.063 0.000 0.861 210 R HN 0.304 nan 8.270 nan 0.000 0.442 211 A N 0.594 123.381 122.820 -0.056 0.000 2.123 211 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 211 A C 1.231 178.817 177.584 0.003 0.000 1.152 211 A CA 0.957 52.973 52.037 -0.035 0.000 0.728 211 A CB 0.060 19.023 19.000 -0.062 0.000 0.814 211 A HN 0.155 nan 8.150 nan 0.000 0.464 212 D N 0.228 120.652 120.400 0.040 0.000 2.183 212 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 212 D C 1.848 178.206 176.300 0.096 0.000 0.962 212 D CA 0.778 54.829 54.000 0.084 0.000 0.849 212 D CB -0.200 40.698 40.800 0.164 0.000 0.978 212 D HN 0.503 nan 8.370 nan 0.000 0.488 213 I N 1.612 122.234 120.570 0.086 0.000 2.113 213 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 213 I C -0.625 175.559 176.117 0.112 0.000 1.064 213 I CA 1.394 62.763 61.300 0.116 0.000 1.320 213 I CB -1.629 36.450 38.000 0.132 0.000 1.028 213 I HN -0.013 nan 8.210 nan 0.000 0.406 214 P HA -0.141 nan 4.420 nan 0.000 0.223 214 P C 1.138 178.476 177.300 0.064 0.000 1.144 214 P CA 1.085 64.221 63.100 0.060 0.000 0.783 214 P CB -0.028 31.694 31.700 0.036 0.000 0.771 215 R N -0.915 119.629 120.500 0.073 0.000 2.299 215 R HA 0.154 4.494 4.340 -0.000 0.000 0.197 215 R C 0.729 177.091 176.300 0.104 0.000 0.971 215 R CA -0.047 56.097 56.100 0.072 0.000 1.030 215 R CB -0.847 29.492 30.300 0.064 0.000 0.932 215 R HN 0.316 nan 8.270 nan 0.000 0.477 216 I N 2.119 122.770 120.570 0.135 0.000 2.406 216 I HA -0.031 4.139 4.170 -0.000 0.000 0.293 216 I C 0.767 176.966 176.117 0.137 0.000 1.101 216 I CA 0.282 61.688 61.300 0.176 0.000 1.334 216 I CB 0.586 38.735 38.000 0.249 0.000 1.421 216 I HN -0.227 nan 8.210 nan 0.000 0.513 217 D N 4.609 125.085 120.400 0.127 0.000 2.349 217 D HA 0.084 4.724 4.640 -0.000 0.000 0.214 217 D C 0.152 176.514 176.300 0.103 0.000 1.063 217 D CA 0.455 54.517 54.000 0.103 0.000 0.847 217 D CB 0.622 41.480 40.800 0.096 0.000 0.933 217 D HN 0.330 nan 8.370 nan 0.000 0.513 218 V N -2.427 117.563 119.914 0.128 0.000 3.046 218 V HA 0.687 4.807 4.120 -0.000 0.000 0.316 218 V C -2.669 173.517 176.094 0.153 0.000 1.104 218 V CA -2.405 59.969 62.300 0.123 0.000 1.006 218 V CB 1.288 33.184 31.823 0.123 0.000 1.058 218 V HN -0.290 nan 8.190 nan 0.000 0.440 219 P HA 0.421 nan 4.420 nan 0.000 0.264 219 P C -0.583 176.924 177.300 0.345 0.000 1.183 219 P CA 0.706 63.935 63.100 0.215 0.000 0.763 219 P CB 0.433 32.214 31.700 0.134 0.000 0.807 220 A N 3.070 126.089 122.820 0.331 0.000 2.454 220 A HA 0.740 5.059 4.320 -0.000 0.000 0.302 220 A C -1.557 175.971 177.584 -0.094 0.000 1.079 220 A CA -0.607 51.559 52.037 0.214 0.000 0.731 220 A CB 1.147 20.297 19.000 0.250 0.000 1.299 220 A HN 0.521 nan 8.150 nan 0.000 0.413 221 L N 1.731 122.675 121.223 -0.465 0.000 2.365 221 L HA 0.803 5.143 4.340 -0.000 0.000 0.273 221 L C -1.375 175.361 176.870 -0.222 0.000 1.000 221 L CA -0.286 54.176 54.840 -0.630 0.000 0.819 221 L CB 1.383 42.684 42.059 -1.265 0.000 1.284 221 L HN 0.578 nan 8.230 nan 0.000 0.418 222 I N 6.106 126.556 120.570 -0.200 0.000 2.410 222 I HA 0.462 4.631 4.170 -0.000 0.000 0.286 222 I C -1.042 174.946 176.117 -0.214 0.000 1.009 222 I CA -0.438 60.795 61.300 -0.112 0.000 1.111 222 I CB 1.822 39.723 38.000 -0.165 0.000 1.262 222 I HN 0.514 nan 8.210 nan 0.000 0.443 223 L N 6.616 127.776 121.223 -0.105 0.000 2.386 223 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 223 L C -1.451 175.399 176.870 -0.035 0.000 0.993 223 L CA -0.329 54.420 54.840 -0.151 0.000 0.819 223 L CB 1.958 43.948 42.059 -0.115 0.000 1.294 223 L HN 0.637 nan 8.230 nan 0.000 0.414 224 H N 1.760 120.717 119.070 -0.187 0.000 3.037 224 H HA 0.617 5.173 4.556 -0.000 0.000 0.355 224 H C -0.507 174.755 175.328 -0.111 0.000 1.263 224 H CA -0.053 55.939 56.048 -0.093 0.000 1.129 224 H CB 2.148 31.882 29.762 -0.047 0.000 1.861 224 H HN 0.727 nan 8.280 nan 0.000 0.546 225 G N 0.204 108.963 108.800 -0.068 0.000 2.356 225 G HA2 0.283 4.243 3.960 -0.000 0.000 0.298 225 G HA3 0.283 4.243 3.960 -0.000 0.000 0.298 225 G C 1.006 175.935 174.900 0.049 0.000 1.145 225 G CA 0.080 45.136 45.100 -0.073 0.000 0.850 225 G HN 0.754 nan 8.290 nan 0.000 0.487 226 T N -0.534 114.019 114.554 -0.002 0.000 2.995 226 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 226 T C 1.885 176.598 174.700 0.021 0.000 1.091 226 T CA 1.222 63.338 62.100 0.027 0.000 1.128 226 T CB 0.143 69.018 68.868 0.011 0.000 0.891 226 T HN 0.548 nan 8.240 nan 0.000 0.492 227 G N 0.822 109.619 108.800 -0.006 0.000 3.371 227 G HA2 0.135 4.095 3.960 -0.000 0.000 0.248 227 G HA3 0.135 4.095 3.960 -0.000 0.000 0.248 227 G C -0.037 174.871 174.900 0.013 0.000 1.161 227 G CA -0.434 44.668 45.100 0.003 0.000 0.796 227 G HN 0.433 nan 8.290 nan 0.000 0.539 228 D N 0.682 121.104 120.400 0.036 0.000 2.382 228 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 228 D C 1.292 177.612 176.300 0.034 0.000 1.224 228 D CA -0.019 54.012 54.000 0.052 0.000 0.894 228 D CB 0.726 41.612 40.800 0.143 0.000 1.127 228 D HN 0.208 nan 8.370 nan 0.000 0.487 229 R N 1.752 122.251 120.500 -0.001 0.000 2.223 229 R HA 0.020 4.360 4.340 -0.000 0.000 0.198 229 R C 1.793 178.075 176.300 -0.031 0.000 0.984 229 R CA 0.515 56.610 56.100 -0.009 0.000 1.018 229 R CB 0.282 30.581 30.300 -0.001 0.000 0.945 229 R HN 0.382 nan 8.270 nan 0.000 0.479 230 T N 1.013 115.498 114.554 -0.115 0.000 2.770 230 T HA 0.087 4.437 4.350 -0.000 0.000 0.258 230 T C 0.836 175.448 174.700 -0.145 0.000 1.039 230 T CA 0.742 62.721 62.100 -0.201 0.000 1.143 230 T CB 0.150 68.666 68.868 -0.585 0.000 0.866 230 T HN 0.032 nan 8.240 nan 0.000 0.428 231 L N 2.724 123.864 121.223 -0.139 0.000 2.356 231 L HA 0.382 4.721 4.340 -0.000 0.000 0.264 231 L C -2.849 174.109 176.870 0.147 0.000 1.029 231 L CA -2.312 52.553 54.840 0.042 0.000 0.897 231 L CB 1.314 43.420 42.059 0.078 0.000 1.256 231 L HN -0.062 nan 8.230 nan 0.000 0.444 232 P HA 0.035 nan 4.420 nan 0.000 0.263 232 P C 1.104 178.382 177.300 -0.036 0.000 1.195 232 P CA 0.152 63.265 63.100 0.021 0.000 0.762 232 P CB 1.026 32.712 31.700 -0.024 0.000 0.799 233 I N 2.787 123.320 120.570 -0.061 0.000 2.423 233 I HA -0.322 3.848 4.170 -0.000 0.000 0.254 233 I C 1.171 177.201 176.117 -0.145 0.000 1.151 233 I CA 1.754 62.898 61.300 -0.259 0.000 1.421 233 I CB 0.162 38.124 38.000 -0.063 0.000 1.079 233 I HN 0.308 nan 8.210 nan 0.000 0.431 234 E N 0.628 120.790 120.200 -0.064 0.000 2.204 234 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 234 E C 1.297 177.874 176.600 -0.039 0.000 0.989 234 E CA 1.267 57.644 56.400 -0.037 0.000 0.824 234 E CB -0.433 29.251 29.700 -0.026 0.000 0.756 234 E HN 0.625 nan 8.360 nan 0.000 0.477 235 N N -0.752 117.919 118.700 -0.048 0.000 2.236 235 N HA 0.060 4.800 4.740 -0.000 0.000 0.196 235 N C 0.704 176.202 175.510 -0.020 0.000 1.114 235 N CA 0.865 53.897 53.050 -0.030 0.000 0.859 235 N CB 0.731 39.200 38.487 -0.031 0.000 0.982 235 N HN 0.245 nan 8.380 nan 0.000 0.493 236 T N -3.107 111.411 114.554 -0.060 0.000 2.995 236 T HA 0.447 4.796 4.350 -0.000 0.000 0.170 236 T C 1.969 176.670 174.700 0.002 0.000 0.844 236 T CA 0.321 62.392 62.100 -0.048 0.000 1.137 236 T CB -0.767 68.064 68.868 -0.063 0.000 2.193 236 T HN -0.111 nan 8.240 nan 0.000 0.384 237 A N 1.922 124.670 122.820 -0.119 0.000 1.896 237 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 237 A C 2.551 180.255 177.584 0.199 0.000 1.206 237 A CA 2.362 54.465 52.037 0.109 0.000 0.647 237 A CB -1.089 17.920 19.000 0.015 0.000 0.828 237 A HN 0.649 nan 8.150 nan 0.000 0.455 238 R N -0.786 119.769 120.500 0.091 0.000 2.096 238 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 238 R C 2.076 178.386 176.300 0.016 0.000 1.127 238 R CA 1.649 57.765 56.100 0.028 0.000 0.968 238 R CB -0.543 29.768 30.300 0.019 0.000 0.861 238 R HN 0.656 nan 8.270 nan 0.000 0.440 239 V N -2.441 117.505 119.914 0.053 0.000 2.878 239 V HA -0.050 4.069 4.120 -0.000 0.000 0.250 239 V C 1.946 178.126 176.094 0.144 0.000 1.075 239 V CA 0.853 63.189 62.300 0.060 0.000 1.096 239 V CB -0.745 31.104 31.823 0.042 0.000 0.724 239 V HN 0.063 nan 8.190 nan 0.000 0.467 240 F N 2.141 122.081 119.950 -0.016 0.000 2.102 240 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 240 F C 2.455 178.263 175.800 0.012 0.000 1.105 240 F CA 2.135 60.120 58.000 -0.025 0.000 1.239 240 F CB -1.173 37.794 39.000 -0.054 0.000 0.991 240 F HN 0.399 nan 8.300 nan 0.000 0.474 241 H N -0.017 119.004 119.070 -0.082 0.000 2.387 241 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 241 H C 2.470 177.701 175.328 -0.161 0.000 1.090 241 H CA 1.441 57.340 56.048 -0.249 0.000 1.332 241 H CB -0.006 29.448 29.762 -0.513 0.000 1.386 241 H HN 0.250 nan 8.280 nan 0.000 0.516 242 K N 0.329 120.672 120.400 -0.095 0.000 2.057 242 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 242 K C 2.195 178.753 176.600 -0.069 0.000 1.049 242 K CA 1.078 57.284 56.287 -0.135 0.000 0.931 242 K CB -0.092 32.364 32.500 -0.072 0.000 0.714 242 K HN 0.289 nan 8.250 nan 0.000 0.440 243 A N 0.454 123.294 122.820 0.034 0.000 2.014 243 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 243 A C 1.055 178.678 177.584 0.064 0.000 1.163 243 A CA 0.622 52.706 52.037 0.078 0.000 0.652 243 A CB 0.112 19.213 19.000 0.168 0.000 0.808 243 A HN 0.301 nan 8.150 nan 0.000 0.449 244 L N 0.395 121.630 121.223 0.020 0.000 2.594 244 L HA 0.384 4.724 4.340 -0.000 0.000 0.245 244 L C -2.075 174.775 176.870 -0.034 0.000 1.460 244 L CA -1.557 53.275 54.840 -0.013 0.000 0.865 244 L CB 1.609 43.608 42.059 -0.099 0.000 1.131 244 L HN -0.048 nan 8.230 nan 0.000 0.506 245 P HA -0.099 nan 4.420 nan 0.000 0.223 245 P C 1.087 178.355 177.300 -0.053 0.000 1.151 245 P CA 1.117 64.081 63.100 -0.226 0.000 0.787 245 P CB 0.256 31.823 31.700 -0.222 0.000 0.788 246 S N -1.073 114.637 115.700 0.016 0.000 2.555 246 S HA 0.197 4.667 4.470 -0.000 0.000 0.230 246 S C 1.193 175.862 174.600 0.114 0.000 0.978 246 S CA -0.054 58.184 58.200 0.064 0.000 0.934 246 S CB -0.880 62.356 63.200 0.060 0.000 0.766 246 S HN 0.187 nan 8.310 nan 0.000 0.533 247 A N 1.495 124.397 122.820 0.136 0.000 2.351 247 A HA 0.469 4.789 4.320 -0.000 0.000 0.257 247 A C 0.165 177.816 177.584 0.113 0.000 1.087 247 A CA -0.493 51.605 52.037 0.101 0.000 0.798 247 A CB 0.107 19.098 19.000 -0.015 0.000 1.033 247 A HN 0.551 nan 8.150 nan 0.000 0.488 248 E N 0.191 120.409 120.200 0.030 0.000 2.289 248 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 248 E C -1.489 175.043 176.600 -0.114 0.000 1.032 248 E CA -0.060 56.341 56.400 0.002 0.000 0.854 248 E CB 0.440 30.144 29.700 0.007 0.000 1.046 248 E HN 0.536 nan 8.360 nan 0.000 0.409 249 Y N 4.214 124.343 120.300 -0.284 0.000 2.376 249 Y HA 0.522 5.071 4.550 -0.000 0.000 0.340 249 Y C -1.623 174.150 175.900 -0.211 0.000 0.965 249 Y CA -0.730 57.136 58.100 -0.389 0.000 1.078 249 Y CB 1.290 39.264 38.460 -0.809 0.000 1.193 249 Y HN 0.315 nan 8.280 nan 0.000 0.452 250 V N 5.647 125.111 119.914 -0.750 0.000 2.686 250 V HA 0.358 4.477 4.120 -0.000 0.000 0.306 250 V C -1.077 174.670 176.094 -0.580 0.000 1.065 250 V CA -1.118 60.881 62.300 -0.501 0.000 0.894 250 V CB 2.010 33.684 31.823 -0.248 0.000 1.004 250 V HN 0.735 nan 8.190 nan 0.000 0.424 251 E N 2.669 122.637 120.200 -0.386 0.000 2.156 251 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 251 E C -1.218 175.308 176.600 -0.124 0.000 0.965 251 E CA -0.623 55.643 56.400 -0.223 0.000 0.789 251 E CB 2.541 32.184 29.700 -0.095 0.000 1.098 251 E HN 0.450 nan 8.360 nan 0.000 0.397 252 V N 3.313 123.161 119.914 -0.110 0.000 2.304 252 V HA 0.054 4.174 4.120 -0.000 0.000 0.269 252 V C 0.204 176.233 176.094 -0.109 0.000 1.036 252 V CA -0.684 61.554 62.300 -0.104 0.000 0.840 252 V CB 0.708 32.449 31.823 -0.137 0.000 1.036 252 V HN 0.626 nan 8.190 nan 0.000 0.466 253 E N 4.008 124.173 120.200 -0.059 0.000 2.585 253 E HA 0.283 4.632 4.350 -0.000 0.000 0.252 253 E C 1.355 177.922 176.600 -0.056 0.000 0.981 253 E CA 1.373 57.752 56.400 -0.035 0.000 0.943 253 E CB 0.134 29.834 29.700 0.001 0.000 0.923 253 E HN 0.962 nan 8.360 nan 0.000 0.486 254 G N 2.813 111.580 108.800 -0.054 0.000 2.189 254 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.267 254 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.267 254 G C 0.459 175.265 174.900 -0.156 0.000 0.975 254 G CA 0.323 45.397 45.100 -0.043 0.000 0.644 254 G HN 0.970 nan 8.290 nan 0.000 0.537 255 A N 1.357 123.945 122.820 -0.387 0.000 2.462 255 A HA 0.660 4.980 4.320 -0.000 0.000 0.243 255 A C -0.690 176.766 177.584 -0.212 0.000 1.076 255 A CA -0.152 51.512 52.037 -0.622 0.000 0.773 255 A CB 0.688 19.224 19.000 -0.773 0.000 1.010 255 A HN 0.329 nan 8.150 nan 0.000 0.493 256 P HA 0.133 nan 4.420 nan 0.000 0.302 256 P C 0.328 177.572 177.300 -0.094 0.000 1.307 256 P CA -0.058 63.020 63.100 -0.036 0.000 0.754 256 P CB 0.586 32.313 31.700 0.046 0.000 1.298 257 H N -0.575 118.340 119.070 -0.258 0.000 2.389 257 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 257 H C 1.533 176.564 175.328 -0.494 0.000 1.081 257 H CA 2.094 57.913 56.048 -0.382 0.000 1.345 257 H CB -0.941 28.541 29.762 -0.468 0.000 1.393 257 H HN 0.500 nan 8.280 nan 0.000 0.520 258 G N 1.205 109.543 108.800 -0.769 0.000 3.471 258 G HA2 0.130 4.089 3.960 -0.000 0.000 0.254 258 G HA3 0.130 4.089 3.960 -0.000 0.000 0.254 258 G C 1.360 176.190 174.900 -0.117 0.000 1.199 258 G CA 0.163 44.816 45.100 -0.745 0.000 1.683 258 G HN 0.598 nan 8.290 nan 0.000 0.625 259 L N -1.949 119.188 121.223 -0.144 0.000 2.362 259 L HA 0.127 4.467 4.340 -0.000 0.000 0.219 259 L C 2.092 178.940 176.870 -0.037 0.000 1.134 259 L CA 0.606 55.435 54.840 -0.018 0.000 0.807 259 L CB -0.349 41.658 42.059 -0.087 0.000 0.927 259 L HN 0.211 nan 8.230 nan 0.000 0.447 260 L N -0.997 120.090 121.223 -0.228 0.000 2.079 260 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 260 L C 2.605 179.464 176.870 -0.018 0.000 1.081 260 L CA 1.909 56.611 54.840 -0.230 0.000 0.752 260 L CB -0.698 41.018 42.059 -0.571 0.000 0.896 260 L HN 0.594 nan 8.230 nan 0.000 0.433 261 W N 1.027 122.288 121.300 -0.064 0.000 2.560 261 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 261 W C 2.786 179.299 176.519 -0.010 0.000 1.151 261 W CA 1.791 59.127 57.345 -0.013 0.000 1.426 261 W CB -0.353 29.120 29.460 0.023 0.000 1.135 261 W HN 0.288 nan 8.180 nan 0.000 0.522 262 T N -1.480 113.259 114.554 0.308 0.000 2.759 262 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 262 T C 0.718 175.368 174.700 -0.084 0.000 1.042 262 T CA 1.607 63.809 62.100 0.169 0.000 1.140 262 T CB -0.712 68.340 68.868 0.306 0.000 0.864 262 T HN 0.171 nan 8.240 nan 0.000 0.455 263 H N 0.043 119.097 119.070 -0.027 0.000 2.505 263 H HA 0.760 5.316 4.556 -0.000 0.000 0.260 263 H C 1.667 176.945 175.328 -0.084 0.000 1.168 263 H CA -0.111 55.906 56.048 -0.052 0.000 0.945 263 H CB 0.071 29.812 29.762 -0.034 0.000 1.800 263 H HN 0.431 nan 8.280 nan 0.000 0.586 264 A N 0.590 123.353 122.820 -0.094 0.000 1.927 264 A HA -0.244 4.075 4.320 -0.000 0.000 0.220 264 A C 2.151 179.690 177.584 -0.076 0.000 1.185 264 A CA 1.785 53.751 52.037 -0.117 0.000 0.639 264 A CB -0.017 18.827 19.000 -0.260 0.000 0.820 264 A HN 0.400 nan 8.150 nan 0.000 0.451 265 E N -0.094 120.051 120.200 -0.091 0.000 2.058 265 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 265 E C 1.931 178.519 176.600 -0.019 0.000 0.997 265 E CA 1.750 58.115 56.400 -0.059 0.000 0.801 265 E CB -0.403 29.257 29.700 -0.067 0.000 0.746 265 E HN 0.770 nan 8.360 nan 0.000 0.450 266 E N 0.406 120.609 120.200 0.006 0.000 2.072 266 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 266 E C 2.279 178.887 176.600 0.014 0.000 0.985 266 E CA 0.652 57.069 56.400 0.027 0.000 0.801 266 E CB -0.292 29.455 29.700 0.078 0.000 0.750 266 E HN 0.012 nan 8.360 nan 0.000 0.452 267 V N 1.719 121.643 119.914 0.017 0.000 2.307 267 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 267 V C 1.718 177.821 176.094 0.016 0.000 1.045 267 V CA 1.785 64.092 62.300 0.011 0.000 1.024 267 V CB -0.537 31.293 31.823 0.011 0.000 0.651 267 V HN 0.278 nan 8.190 nan 0.000 0.449 268 N N 0.028 118.733 118.700 0.009 0.000 2.104 268 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 268 N C 1.920 177.440 175.510 0.016 0.000 1.024 268 N CA 1.980 55.037 53.050 0.011 0.000 0.853 268 N CB -0.781 37.703 38.487 -0.004 0.000 1.008 268 N HN 0.425 nan 8.380 nan 0.000 0.424 269 T N 1.207 115.767 114.554 0.011 0.000 2.607 269 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 269 T C 1.941 176.658 174.700 0.028 0.000 1.049 269 T CA 1.850 63.960 62.100 0.016 0.000 1.162 269 T CB -0.498 68.376 68.868 0.009 0.000 0.863 269 T HN 0.382 nan 8.240 nan 0.000 0.424 270 A N 0.916 123.749 122.820 0.021 0.000 1.908 270 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 270 A C 2.254 179.877 177.584 0.065 0.000 1.181 270 A CA 1.463 53.516 52.037 0.027 0.000 0.627 270 A CB -0.865 18.128 19.000 -0.013 0.000 0.818 270 A HN 0.406 nan 8.150 nan 0.000 0.445 271 L N -0.257 120.999 121.223 0.055 0.000 2.046 271 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 271 L C 2.319 179.248 176.870 0.097 0.000 1.077 271 L CA 1.651 56.544 54.840 0.088 0.000 0.747 271 L CB -0.473 41.611 42.059 0.041 0.000 0.896 271 L HN 0.417 nan 8.230 nan 0.000 0.432 272 L N -1.076 120.174 121.223 0.045 0.000 2.093 272 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 272 L C 2.619 179.525 176.870 0.059 0.000 1.085 272 L CA 0.995 55.855 54.840 0.033 0.000 0.755 272 L CB -0.907 41.181 42.059 0.048 0.000 0.904 272 L HN 0.341 nan 8.230 nan 0.000 0.435 273 A N 0.035 122.902 122.820 0.078 0.000 1.902 273 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 273 A C 2.163 179.811 177.584 0.106 0.000 1.181 273 A CA 1.460 53.545 52.037 0.081 0.000 0.623 273 A CB -0.757 18.289 19.000 0.076 0.000 0.818 273 A HN 0.409 nan 8.150 nan 0.000 0.443 274 F N 0.645 120.587 119.950 -0.014 0.000 2.146 274 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 274 F C 1.792 177.580 175.800 -0.020 0.000 1.096 274 F CA 1.548 59.538 58.000 -0.016 0.000 1.275 274 F CB -0.263 38.721 39.000 -0.026 0.000 1.008 274 F HN 0.122 nan 8.300 nan 0.000 0.480 275 L N -0.001 121.090 121.223 -0.220 0.000 2.201 275 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 275 L C 2.675 179.457 176.870 -0.146 0.000 1.105 275 L CA 0.877 55.533 54.840 -0.307 0.000 0.775 275 L CB -1.124 40.758 42.059 -0.295 0.000 0.913 275 L HN 0.261 nan 8.230 nan 0.000 0.440 276 A N -0.139 122.647 122.820 -0.057 0.000 2.121 276 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 276 A C 1.335 178.886 177.584 -0.056 0.000 1.154 276 A CA 0.870 52.906 52.037 -0.001 0.000 0.679 276 A CB -0.209 18.806 19.000 0.025 0.000 0.795 276 A HN 0.291 nan 8.150 nan 0.000 0.458 277 K N 0.000 120.320 120.400 -0.134 0.000 2.780 277 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 277 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 277 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543