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 3cqo_1_C DATA FIRST_RESID 1 DATA SEQUENCE YNYKNVALRG KATQSARYLH THGAAYNAID GNRNSDFEAG ScTHTVEQTN DATA SEQUENCE PWWRVDLLEP YIVTSITITN RGDCCPERLN GVEIHIGNSL QENGVANPRV DATA SEQUENCE GVISHIPAGI SHTISFTERV EGRYVTVLLP GTNKVLTLcE VEVHGYRAPT DATA SEQUENCE GENLALKGKA TQSSLFESGI AYNAIDGNQA NNWEMAScTH TKNTMDPWWR DATA SEQUENCE MDLSQTHRVF SVKVTNRDSF EKRINGAEIR IGDSLDNNGN HNPRcAVITS DATA SEQUENCE IPAGASTEFQ cNGMDGRYVN IVIPGREEYL TLcEVEVYGS VLD 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.609 175.900 -0.486 0.000 1.272 1 Y CA 0.000 57.846 58.100 -0.424 0.000 1.940 1 Y CB 0.000 38.115 38.460 -0.575 0.000 1.050 2 N N 1.492 119.217 118.700 -1.624 0.000 2.851 2 N HA 0.300 5.040 4.740 0.000 0.000 0.248 2 N C -2.222 172.843 175.510 -0.742 0.000 1.221 2 N CA -0.284 52.164 53.050 -1.003 0.000 0.847 2 N CB -0.139 37.871 38.487 -0.794 0.000 1.150 2 N HN 0.488 nan 8.380 nan 0.000 0.507 3 Y N 1.406 121.696 120.300 -0.016 0.000 2.425 3 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 3 Y C 1.084 177.129 175.900 0.243 0.000 1.157 3 Y CA -0.306 57.942 58.100 0.247 0.000 1.372 3 Y CB 0.846 39.516 38.460 0.350 0.000 1.253 3 Y HN 0.106 nan 8.280 nan 0.000 0.536 4 K N 1.725 122.334 120.400 0.349 0.000 2.090 4 K HA 0.125 4.445 4.320 0.000 0.000 0.249 4 K C -0.386 176.158 176.600 -0.092 0.000 0.995 4 K CA -0.946 55.427 56.287 0.144 0.000 0.914 4 K CB 0.877 33.438 32.500 0.101 0.000 1.057 4 K HN 0.676 nan 8.250 nan 0.000 0.462 5 N N 1.701 120.229 118.700 -0.286 0.000 2.663 5 N HA -0.000 4.740 4.740 0.000 0.000 0.250 5 N C 0.906 176.260 175.510 -0.259 0.000 1.129 5 N CA -0.351 52.404 53.050 -0.493 0.000 0.995 5 N CB 0.471 38.720 38.487 -0.396 0.000 1.324 5 N HN 0.426 nan 8.380 nan 0.000 0.512 6 V N 1.563 121.311 119.914 -0.278 0.000 3.078 6 V HA -0.049 4.071 4.120 0.000 0.000 0.265 6 V C 2.040 177.953 176.094 -0.303 0.000 1.122 6 V CA 1.523 63.613 62.300 -0.349 0.000 1.141 6 V CB -0.839 30.532 31.823 -0.754 0.000 0.735 6 V HN 0.582 nan 8.190 nan 0.000 0.498 7 A N 0.839 123.531 122.820 -0.213 0.000 2.019 7 A HA 0.025 4.345 4.320 0.000 0.000 0.219 7 A C 2.131 179.673 177.584 -0.069 0.000 1.164 7 A CA 1.830 53.804 52.037 -0.105 0.000 0.644 7 A CB -0.609 18.382 19.000 -0.016 0.000 0.805 7 A HN 0.606 nan 8.150 nan 0.000 0.449 8 L N -1.181 119.991 121.223 -0.085 0.000 2.362 8 L HA -0.122 4.218 4.340 0.000 0.000 0.219 8 L C 2.420 179.272 176.870 -0.030 0.000 1.134 8 L CA 0.855 55.662 54.840 -0.055 0.000 0.807 8 L CB -0.348 41.679 42.059 -0.053 0.000 0.927 8 L HN 0.385 nan 8.230 nan 0.000 0.447 9 R N -0.338 120.134 120.500 -0.047 0.000 2.276 9 R HA 0.122 4.462 4.340 0.000 0.000 0.196 9 R C 1.156 177.458 176.300 0.002 0.000 0.961 9 R CA 0.350 56.442 56.100 -0.012 0.000 1.024 9 R CB 0.049 30.341 30.300 -0.012 0.000 0.940 9 R HN 0.281 nan 8.270 nan 0.000 0.480 10 G N 0.420 109.211 108.800 -0.014 0.000 2.671 10 G HA2 0.341 4.301 3.960 0.000 0.000 0.275 10 G HA3 0.341 4.301 3.960 0.000 0.000 0.275 10 G C -0.720 174.197 174.900 0.029 0.000 1.368 10 G CA -0.500 44.600 45.100 0.000 0.000 1.044 10 G HN -0.139 nan 8.290 nan 0.000 0.543 11 K N -0.355 120.061 120.400 0.025 0.000 2.259 11 K HA 0.698 5.018 4.320 0.000 0.000 0.252 11 K C -0.555 176.043 176.600 -0.003 0.000 0.936 11 K CA -0.547 55.771 56.287 0.052 0.000 0.810 11 K CB 2.057 34.593 32.500 0.061 0.000 1.143 11 K HN 0.603 nan 8.250 nan 0.000 0.427 12 A N 1.084 123.917 122.820 0.022 0.000 2.355 12 A HA 0.768 5.088 4.320 0.000 0.000 0.324 12 A C -0.402 177.149 177.584 -0.054 0.000 1.117 12 A CA -0.479 51.489 52.037 -0.114 0.000 0.785 12 A CB 1.704 20.744 19.000 0.066 0.000 1.254 12 A HN 0.600 nan 8.150 nan 0.000 0.453 13 T N -0.210 114.226 114.554 -0.196 0.000 2.792 13 T HA 0.649 4.999 4.350 0.000 0.000 0.303 13 T C -1.605 173.028 174.700 -0.110 0.000 1.310 13 T CA -0.363 61.713 62.100 -0.041 0.000 1.007 13 T CB 1.462 70.367 68.868 0.062 0.000 1.335 13 T HN 1.080 nan 8.240 nan 0.000 0.504 14 Q N 0.271 119.975 119.800 -0.160 0.000 2.511 14 Q HA 0.557 4.897 4.340 0.000 0.000 0.289 14 Q C 0.890 176.270 176.000 -1.034 0.000 1.021 14 Q CA -0.442 55.064 55.803 -0.494 0.000 0.785 14 Q CB 1.254 29.950 28.738 -0.070 0.000 1.472 14 Q HN 0.643 nan 8.270 nan 0.000 0.411 15 S N 0.648 115.293 115.700 -1.758 0.000 2.359 15 S HA -0.020 4.450 4.470 0.000 0.000 0.222 15 S C 0.778 175.093 174.600 -0.474 0.000 1.038 15 S CA 0.993 58.376 58.200 -1.362 0.000 1.051 15 S CB -0.408 62.041 63.200 -1.252 0.000 0.944 15 S HN 1.052 nan 8.310 nan 0.000 0.433 16 A N 0.485 123.120 122.820 -0.308 0.000 2.456 16 A HA 0.668 4.988 4.320 0.000 0.000 0.288 16 A C -0.430 177.139 177.584 -0.024 0.000 1.042 16 A CA -0.796 51.175 52.037 -0.110 0.000 0.738 16 A CB 1.091 20.058 19.000 -0.056 0.000 1.266 16 A HN 0.442 nan 8.150 nan 0.000 0.407 17 R N 2.156 122.671 120.500 0.025 0.000 2.340 17 R HA 0.340 4.680 4.340 0.000 0.000 0.300 17 R C -0.747 175.645 176.300 0.154 0.000 1.069 17 R CA -0.303 55.861 56.100 0.108 0.000 0.984 17 R CB 0.351 30.711 30.300 0.099 0.000 1.003 17 R HN 0.763 nan 8.270 nan 0.000 0.459 18 Y N 4.461 124.801 120.300 0.066 0.000 2.480 18 Y HA 0.064 4.614 4.550 -0.000 0.000 0.338 18 Y C -0.202 175.711 175.900 0.023 0.000 1.220 18 Y CA -0.111 57.994 58.100 0.008 0.000 1.430 18 Y CB 0.610 38.992 38.460 -0.129 0.000 1.311 18 Y HN 0.552 nan 8.280 nan 0.000 0.575 19 L N 8.050 128.950 121.223 -0.539 0.000 2.451 19 L HA 0.124 4.464 4.340 0.000 0.000 0.272 19 L C -0.205 176.375 176.870 -0.484 0.000 1.258 19 L CA 0.467 55.052 54.840 -0.425 0.000 1.132 19 L CB -1.020 40.827 42.059 -0.354 0.000 1.361 19 L HN 0.613 nan 8.230 nan 0.000 0.438 20 H N 0.271 119.171 119.070 -0.282 0.000 3.068 20 H HA 0.070 4.626 4.556 -0.000 0.000 0.342 20 H C 0.527 175.892 175.328 0.062 0.000 1.284 20 H CA 0.145 56.135 56.048 -0.097 0.000 1.181 20 H CB 1.911 31.699 29.762 0.044 0.000 1.898 20 H HN 0.373 nan 8.280 nan 0.000 0.540 21 T N -0.252 114.400 114.554 0.163 0.000 2.951 21 T HA -0.101 4.249 4.350 0.000 0.000 0.268 21 T C 0.909 175.892 174.700 0.472 0.000 1.073 21 T CA 1.260 63.524 62.100 0.274 0.000 1.134 21 T CB -0.163 68.822 68.868 0.194 0.000 0.884 21 T HN 0.526 nan 8.240 nan 0.000 0.479 22 H N 0.677 119.986 119.070 0.398 0.000 2.526 22 H HA 0.478 5.034 4.556 0.000 0.000 0.274 22 H C 1.853 177.144 175.328 -0.061 0.000 0.999 22 H CA -0.430 55.608 56.048 -0.016 0.000 1.157 22 H CB -0.190 29.319 29.762 -0.422 0.000 1.407 22 H HN 0.533 nan 8.280 nan 0.000 0.568 23 G N -0.315 108.692 108.800 0.346 0.000 3.502 23 G HA2 0.356 4.316 3.960 0.000 0.000 0.267 23 G HA3 0.356 4.316 3.960 0.000 0.000 0.267 23 G C 0.423 175.501 174.900 0.297 0.000 1.090 23 G CA 0.165 45.512 45.100 0.410 0.000 0.795 23 G HN 0.447 nan 8.290 nan 0.000 0.535 24 A N 0.260 123.214 122.820 0.223 0.000 2.540 24 A HA 0.521 4.841 4.320 0.000 0.000 0.239 24 A C 1.873 179.623 177.584 0.278 0.000 1.061 24 A CA 0.544 52.714 52.037 0.221 0.000 0.758 24 A CB 0.488 19.600 19.000 0.188 0.000 0.991 24 A HN 0.907 nan 8.150 nan 0.000 0.502 25 A N 1.878 124.883 122.820 0.308 0.000 2.024 25 A HA -0.159 4.161 4.320 0.000 0.000 0.220 25 A C 1.831 179.721 177.584 0.511 0.000 1.164 25 A CA 1.967 54.283 52.037 0.464 0.000 0.643 25 A CB -0.858 18.356 19.000 0.357 0.000 0.806 25 A HN 1.254 nan 8.150 nan 0.000 0.451 26 Y N 1.824 122.269 120.300 0.242 0.000 2.207 26 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 26 Y C 1.954 177.956 175.900 0.170 0.000 1.156 26 Y CA 2.087 60.301 58.100 0.191 0.000 1.182 26 Y CB -0.290 38.234 38.460 0.108 0.000 0.979 26 Y HN 0.383 nan 8.280 nan 0.000 0.521 27 N N 0.735 119.556 118.700 0.202 0.000 2.258 27 N HA -0.198 4.542 4.740 0.000 0.000 0.187 27 N C 1.773 177.239 175.510 -0.074 0.000 1.012 27 N CA 1.312 54.392 53.050 0.049 0.000 0.870 27 N CB -0.663 37.867 38.487 0.072 0.000 0.977 27 N HN 0.554 nan 8.380 nan 0.000 0.434 28 A N 0.678 123.464 122.820 -0.056 0.000 2.168 28 A HA 0.062 4.382 4.320 0.000 0.000 0.215 28 A C 1.491 179.004 177.584 -0.118 0.000 1.152 28 A CA 0.378 52.288 52.037 -0.212 0.000 0.716 28 A CB -0.431 18.161 19.000 -0.680 0.000 0.794 28 A HN 0.454 nan 8.150 nan 0.000 0.465 29 I N -3.692 116.818 120.570 -0.100 0.000 3.241 29 I HA 0.286 4.456 4.170 0.000 0.000 0.333 29 I C 0.037 175.974 176.117 -0.300 0.000 1.534 29 I CA -0.133 61.096 61.300 -0.120 0.000 0.979 29 I CB 0.618 38.623 38.000 0.009 0.000 1.497 29 I HN 0.051 nan 8.210 nan 0.000 0.530 30 D N 1.037 121.255 120.400 -0.303 0.000 2.349 30 D HA 0.130 4.770 4.640 0.000 0.000 0.214 30 D C 1.440 177.687 176.300 -0.089 0.000 1.063 30 D CA 0.512 54.361 54.000 -0.251 0.000 0.847 30 D CB 0.435 41.146 40.800 -0.147 0.000 0.933 30 D HN 0.557 nan 8.370 nan 0.000 0.513 31 G N 0.551 109.302 108.800 -0.081 0.000 2.147 31 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 31 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 31 G C -0.191 174.692 174.900 -0.028 0.000 1.005 31 G CA 0.033 45.107 45.100 -0.043 0.000 0.713 31 G HN 0.570 nan 8.290 nan 0.000 0.515 32 N N -0.463 118.216 118.700 -0.037 0.000 2.399 32 N HA 0.427 5.167 4.740 0.000 0.000 0.284 32 N C 1.049 176.539 175.510 -0.033 0.000 1.025 32 N CA -0.901 52.133 53.050 -0.026 0.000 0.885 32 N CB 0.960 39.435 38.487 -0.020 0.000 1.339 32 N HN 0.221 nan 8.380 nan 0.000 0.487 33 R N 1.723 122.209 120.500 -0.024 0.000 2.310 33 R HA 0.120 4.460 4.340 0.000 0.000 0.202 33 R C 0.061 176.348 176.300 -0.021 0.000 0.933 33 R CA -0.187 55.897 56.100 -0.026 0.000 1.054 33 R CB -0.228 30.062 30.300 -0.018 0.000 0.985 33 R HN 0.555 nan 8.270 nan 0.000 0.489 34 N N 1.405 120.095 118.700 -0.016 0.000 2.315 34 N HA -0.113 4.627 4.740 0.000 0.000 0.270 34 N C 0.880 176.388 175.510 -0.003 0.000 1.329 34 N CA -0.045 53.001 53.050 -0.008 0.000 0.860 34 N CB 0.569 39.052 38.487 -0.008 0.000 1.095 34 N HN 0.107 nan 8.380 nan 0.000 0.487 35 S N 1.351 117.054 115.700 0.005 0.000 2.593 35 S HA -0.041 4.429 4.470 0.000 0.000 0.217 35 S C 0.171 174.798 174.600 0.045 0.000 0.966 35 S CA -0.344 57.864 58.200 0.014 0.000 0.914 35 S CB 0.200 63.401 63.200 0.001 0.000 0.776 35 S HN 0.646 nan 8.310 nan 0.000 0.523 36 D N 1.166 121.595 120.400 0.049 0.000 2.339 36 D HA 0.214 4.854 4.640 0.000 0.000 0.241 36 D C 0.456 176.826 176.300 0.116 0.000 1.183 36 D CA -0.930 53.120 54.000 0.082 0.000 0.859 36 D CB 0.125 40.962 40.800 0.061 0.000 1.067 36 D HN 0.094 nan 8.370 nan 0.000 0.484 37 F N 3.442 123.408 119.950 0.027 0.000 2.192 37 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 37 F C 1.773 177.644 175.800 0.118 0.000 1.079 37 F CA 1.356 59.385 58.000 0.049 0.000 1.303 37 F CB 0.332 39.342 39.000 0.017 0.000 1.024 37 F HN 0.423 nan 8.300 nan 0.000 0.494 38 E N 0.191 120.480 120.200 0.148 0.000 2.338 38 E HA -0.102 4.248 4.350 0.000 0.000 0.197 38 E C 2.239 178.940 176.600 0.169 0.000 1.007 38 E CA 0.830 57.300 56.400 0.117 0.000 0.849 38 E CB -0.539 29.232 29.700 0.119 0.000 0.774 38 E HN 0.514 nan 8.360 nan 0.000 0.506 39 A N 0.076 122.946 122.820 0.082 0.000 2.067 39 A HA 0.200 4.520 4.320 0.000 0.000 0.217 39 A C 1.753 179.305 177.584 -0.053 0.000 1.156 39 A CA 1.190 53.251 52.037 0.040 0.000 0.683 39 A CB -0.159 18.845 19.000 0.008 0.000 0.808 39 A HN 0.273 nan 8.150 nan 0.000 0.455 40 G N -1.393 107.333 108.800 -0.124 0.000 2.132 40 G HA2 -0.188 3.772 3.960 0.000 0.000 0.228 40 G HA3 -0.188 3.772 3.960 0.000 0.000 0.228 40 G C 0.568 175.323 174.900 -0.241 0.000 1.000 40 G CA 0.689 45.542 45.100 -0.412 0.000 0.693 40 G HN 0.937 nan 8.290 nan 0.000 0.515 41 S N -1.016 114.595 115.700 -0.149 0.000 2.663 41 S HA 0.496 4.966 4.470 0.000 0.000 0.243 41 S C 0.730 175.295 174.600 -0.058 0.000 1.009 41 S CA 0.541 58.695 58.200 -0.076 0.000 0.988 41 S CB -0.188 62.982 63.200 -0.051 0.000 0.896 41 S HN 0.684 nan 8.310 nan 0.000 0.502 42 c N 1.563 120.127 118.600 -0.060 0.000 2.667 42 c HA 0.777 5.347 4.570 0.000 0.000 0.323 42 c C 0.764 174.920 174.090 0.110 0.000 1.214 42 c CA -0.905 55.439 56.329 0.026 0.000 1.721 42 c CB 1.218 43.822 42.510 0.156 0.000 2.275 42 c HN 0.610 nan 8.230 nan 0.000 0.491 43 T N -1.209 113.406 114.554 0.101 0.000 2.824 43 T HA 0.564 4.914 4.350 0.000 0.000 0.277 43 T C -0.747 174.139 174.700 0.311 0.000 0.975 43 T CA -0.057 62.153 62.100 0.183 0.000 0.966 43 T CB 0.994 69.902 68.868 0.066 0.000 1.054 43 T HN 0.856 nan 8.240 nan 0.000 0.533 44 H N 0.523 119.718 119.070 0.208 0.000 3.184 44 H HA 0.316 4.872 4.556 -0.000 0.000 0.317 44 H C -0.672 174.728 175.328 0.120 0.000 1.065 44 H CA -0.359 55.767 56.048 0.130 0.000 1.462 44 H CB 1.335 31.225 29.762 0.214 0.000 2.037 44 H HN 1.112 nan 8.280 nan 0.000 0.431 45 T N 0.680 115.387 114.554 0.255 0.000 2.912 45 T HA 0.602 4.952 4.350 0.000 0.000 0.280 45 T C 0.795 175.635 174.700 0.234 0.000 0.989 45 T CA -0.351 61.858 62.100 0.183 0.000 0.995 45 T CB 1.425 70.304 68.868 0.019 0.000 1.077 45 T HN 0.351 nan 8.240 nan 0.000 0.531 46 V N -0.975 119.048 119.914 0.182 0.000 3.264 46 V HA 0.414 4.534 4.120 0.000 0.000 0.304 46 V C 0.462 176.601 176.094 0.075 0.000 1.086 46 V CA -1.054 61.365 62.300 0.198 0.000 1.090 46 V CB 0.190 32.111 31.823 0.162 0.000 1.112 46 V HN 1.094 nan 8.190 nan 0.000 0.472 47 E N 2.127 122.362 120.200 0.058 0.000 2.299 47 E HA 0.377 4.728 4.350 0.000 0.000 0.272 47 E C -0.152 176.463 176.600 0.025 0.000 1.043 47 E CA -0.206 56.203 56.400 0.015 0.000 0.895 47 E CB 0.381 30.087 29.700 0.010 0.000 1.011 47 E HN 0.908 nan 8.360 nan 0.000 0.432 48 Q N 1.971 121.780 119.800 0.014 0.000 2.854 48 Q HA 0.411 4.751 4.340 0.000 0.000 0.331 48 Q C -1.152 174.863 176.000 0.024 0.000 0.859 48 Q CA -1.076 54.739 55.803 0.021 0.000 0.787 48 Q CB 1.080 29.830 28.738 0.019 0.000 1.410 48 Q HN 0.275 nan 8.270 nan 0.000 0.510 49 T N 2.041 116.616 114.554 0.035 0.000 2.771 49 T HA 0.299 4.649 4.350 0.000 0.000 0.291 49 T C -0.677 174.063 174.700 0.066 0.000 0.954 49 T CA -0.197 61.929 62.100 0.043 0.000 1.045 49 T CB -0.103 68.790 68.868 0.042 0.000 0.917 49 T HN 0.699 nan 8.240 nan 0.000 0.484 50 N N 2.591 121.337 118.700 0.076 0.000 2.667 50 N HA -0.115 4.625 4.740 0.000 0.000 0.263 50 N C -2.639 172.971 175.510 0.166 0.000 1.038 50 N CA 0.259 53.381 53.050 0.120 0.000 0.749 50 N CB -0.734 37.830 38.487 0.127 0.000 0.892 50 N HN 0.427 nan 8.380 nan 0.000 0.546 51 P HA 0.283 nan 4.420 nan 0.000 0.277 51 P C -0.041 177.355 177.300 0.160 0.000 1.240 51 P CA -0.300 62.820 63.100 0.033 0.000 0.798 51 P CB 0.725 32.420 31.700 -0.008 0.000 0.979 52 W N 1.167 122.531 121.300 0.106 0.000 3.042 52 W HA 0.572 5.232 4.660 0.000 0.000 0.342 52 W C -2.617 174.040 176.519 0.231 0.000 1.240 52 W CA -0.994 56.439 57.345 0.147 0.000 1.166 52 W CB 0.920 30.435 29.460 0.092 0.000 1.469 52 W HN 0.509 nan 8.180 nan 0.000 0.579 53 W N 2.943 124.549 121.300 0.510 0.000 3.129 53 W HA 0.658 5.318 4.660 0.000 0.000 0.333 53 W C -1.551 175.263 176.519 0.492 0.000 1.141 53 W CA -0.962 56.607 57.345 0.375 0.000 1.224 53 W CB 1.866 31.425 29.460 0.165 0.000 1.393 53 W HN 0.564 nan 8.180 nan 0.000 0.499 54 R N 4.889 125.173 120.500 -0.361 0.000 2.673 54 R HA 0.737 5.077 4.340 0.000 0.000 0.281 54 R C -2.244 173.515 176.300 -0.902 0.000 0.991 54 R CA -0.803 55.025 56.100 -0.454 0.000 0.896 54 R CB 2.375 32.606 30.300 -0.115 0.000 1.201 54 R HN 0.434 nan 8.270 nan 0.000 0.457 55 V N 3.503 123.032 119.914 -0.641 0.000 2.487 55 V HA 0.348 4.468 4.120 0.000 0.000 0.298 55 V C -1.299 174.737 176.094 -0.098 0.000 1.028 55 V CA -0.606 61.457 62.300 -0.395 0.000 0.860 55 V CB 1.804 33.497 31.823 -0.216 0.000 0.991 55 V HN 0.820 nan 8.190 nan 0.000 0.427 56 D N 4.982 125.358 120.400 -0.039 0.000 2.274 56 D HA 0.309 4.949 4.640 0.000 0.000 0.239 56 D C 0.733 176.982 176.300 -0.086 0.000 1.104 56 D CA -0.153 53.831 54.000 -0.026 0.000 0.840 56 D CB 1.700 42.541 40.800 0.069 0.000 1.100 56 D HN 0.555 nan 8.370 nan 0.000 0.477 57 L N 4.137 125.278 121.223 -0.137 0.000 2.591 57 L HA 0.125 4.465 4.340 0.000 0.000 0.228 57 L C 1.520 178.406 176.870 0.026 0.000 1.133 57 L CA -0.038 54.760 54.840 -0.071 0.000 0.880 57 L CB -0.234 41.779 42.059 -0.076 0.000 1.033 57 L HN 0.563 nan 8.230 nan 0.000 0.450 58 L N -2.842 118.343 121.223 -0.063 0.000 3.898 58 L HA -0.279 4.061 4.340 0.000 0.000 0.382 58 L C 0.269 177.112 176.870 -0.044 0.000 0.711 58 L CA 1.267 56.085 54.840 -0.036 0.000 2.828 58 L CB -0.971 41.105 42.059 0.028 0.000 0.852 58 L HN 0.309 nan 8.230 nan 0.000 0.694 59 E N -0.849 119.364 120.200 0.021 0.000 2.433 59 E HA 0.523 4.873 4.350 0.000 0.000 0.273 59 E C -2.516 174.018 176.600 -0.109 0.000 0.950 59 E CA -1.976 54.377 56.400 -0.079 0.000 0.796 59 E CB 1.607 31.215 29.700 -0.153 0.000 1.330 59 E HN -0.176 nan 8.360 nan 0.000 0.455 60 P HA 0.246 nan 4.420 nan 0.000 0.281 60 P C -1.094 176.018 177.300 -0.313 0.000 1.252 60 P CA 0.198 63.195 63.100 -0.172 0.000 0.778 60 P CB 0.162 31.771 31.700 -0.152 0.000 0.895 61 Y N 1.430 121.647 120.300 -0.139 0.000 2.485 61 Y HA 0.461 5.011 4.550 0.000 0.000 0.345 61 Y C 0.491 176.241 175.900 -0.250 0.000 0.998 61 Y CA -0.876 57.122 58.100 -0.169 0.000 1.059 61 Y CB 1.569 39.952 38.460 -0.129 0.000 1.234 61 Y HN 0.169 nan 8.280 nan 0.000 0.461 62 I N 3.723 124.126 120.570 -0.279 0.000 2.291 62 I HA 0.172 4.342 4.170 0.000 0.000 0.292 62 I C -0.742 175.178 176.117 -0.328 0.000 1.064 62 I CA -0.564 60.496 61.300 -0.400 0.000 1.269 62 I CB 0.416 37.979 38.000 -0.727 0.000 1.418 62 I HN 0.228 nan 8.210 nan 0.000 0.485 63 V N 5.982 125.785 119.914 -0.185 0.000 2.470 63 V HA 0.003 4.123 4.120 0.000 0.000 0.276 63 V C 1.185 177.271 176.094 -0.013 0.000 1.040 63 V CA 0.190 62.435 62.300 -0.093 0.000 1.008 63 V CB 1.092 32.855 31.823 -0.099 0.000 0.990 63 V HN 0.838 nan 8.190 nan 0.000 0.477 64 T N 2.541 117.104 114.554 0.015 0.000 3.040 64 T HA 0.137 4.487 4.350 0.000 0.000 0.252 64 T C 0.591 175.423 174.700 0.221 0.000 1.064 64 T CA 0.815 62.941 62.100 0.044 0.000 1.110 64 T CB 0.061 68.734 68.868 -0.326 0.000 0.921 64 T HN 0.913 nan 8.240 nan 0.000 0.480 65 S N -0.464 115.390 115.700 0.258 0.000 2.565 65 S HA 0.609 5.079 4.470 0.000 0.000 0.274 65 S C -1.565 173.179 174.600 0.239 0.000 1.144 65 S CA -1.081 57.208 58.200 0.148 0.000 0.849 65 S CB 0.948 64.139 63.200 -0.014 0.000 1.103 65 S HN 0.233 nan 8.310 nan 0.000 0.455 66 I N 1.475 122.141 120.570 0.160 0.000 2.533 66 I HA 0.483 4.654 4.170 0.000 0.000 0.290 66 I C -0.818 175.361 176.117 0.102 0.000 1.056 66 I CA -0.514 60.906 61.300 0.199 0.000 1.057 66 I CB 2.673 40.835 38.000 0.270 0.000 1.240 66 I HN 0.751 nan 8.210 nan 0.000 0.423 67 T N 6.767 121.391 114.554 0.116 0.000 2.791 67 T HA 0.581 4.931 4.350 0.000 0.000 0.288 67 T C -0.236 174.493 174.700 0.048 0.000 0.999 67 T CA -0.295 61.843 62.100 0.063 0.000 0.952 67 T CB 0.906 69.810 68.868 0.060 0.000 0.938 67 T HN 0.253 nan 8.240 nan 0.000 0.444 68 I N 3.024 123.621 120.570 0.044 0.000 2.339 68 I HA 0.288 4.458 4.170 0.000 0.000 0.290 68 I C 0.313 176.419 176.117 -0.019 0.000 0.994 68 I CA -0.610 60.687 61.300 -0.006 0.000 1.191 68 I CB 1.620 39.615 38.000 -0.009 0.000 1.343 68 I HN 0.478 nan 8.210 nan 0.000 0.458 69 T N 5.117 119.638 114.554 -0.055 0.000 2.767 69 T HA 0.215 4.565 4.350 0.000 0.000 0.288 69 T C -0.057 174.599 174.700 -0.075 0.000 0.963 69 T CA -0.432 61.637 62.100 -0.051 0.000 1.019 69 T CB 0.834 69.673 68.868 -0.049 0.000 0.923 69 T HN 0.453 nan 8.240 nan 0.000 0.468 70 N N 1.774 120.431 118.700 -0.070 0.000 2.495 70 N HA 0.240 4.980 4.740 0.000 0.000 0.280 70 N C -0.016 175.456 175.510 -0.063 0.000 1.168 70 N CA -0.939 52.059 53.050 -0.086 0.000 0.978 70 N CB 0.884 39.303 38.487 -0.112 0.000 1.191 70 N HN 0.487 nan 8.380 nan 0.000 0.497 71 R N 0.405 120.868 120.500 -0.063 0.000 2.585 71 R HA 0.153 4.493 4.340 0.000 0.000 0.275 71 R C 0.796 177.083 176.300 -0.022 0.000 1.018 71 R CA 0.712 56.795 56.100 -0.028 0.000 1.072 71 R CB 0.031 30.300 30.300 -0.050 0.000 0.953 71 R HN 0.787 nan 8.270 nan 0.000 0.419 72 G N 2.380 111.183 108.800 0.005 0.000 2.743 72 G HA2 -0.133 3.827 3.960 0.000 0.000 0.206 72 G HA3 -0.133 3.827 3.960 0.000 0.000 0.206 72 G C 0.664 175.573 174.900 0.015 0.000 1.115 72 G CA 0.253 45.356 45.100 0.004 0.000 0.782 72 G HN 0.832 nan 8.290 nan 0.000 0.524 73 D N 0.069 120.489 120.400 0.033 0.000 2.317 73 D HA 0.002 4.642 4.640 0.000 0.000 0.211 73 D C 1.219 177.529 176.300 0.016 0.000 0.966 73 D CA 0.843 54.865 54.000 0.036 0.000 0.876 73 D CB -0.379 40.461 40.800 0.067 0.000 0.927 73 D HN 0.451 nan 8.370 nan 0.000 0.519 74 C N -2.998 116.300 119.300 -0.003 0.000 3.037 74 C HA 0.373 4.833 4.460 0.000 0.000 0.335 74 C C -0.067 174.894 174.990 -0.047 0.000 1.333 74 C CA -0.678 58.327 59.018 -0.022 0.000 1.211 74 C CB 0.682 28.405 27.740 -0.028 0.000 1.377 74 C HN 0.504 nan 8.230 nan 0.000 0.451 75 C N 0.267 119.538 119.300 -0.048 0.000 4.235 75 C HA -0.100 4.360 4.460 0.000 0.000 0.301 75 C C -0.197 174.754 174.990 -0.064 0.000 1.409 75 C CA 0.657 59.636 59.018 -0.066 0.000 2.024 75 C CB -2.955 24.718 27.740 -0.112 0.000 1.286 75 C HN 0.997 nan 8.230 nan 0.000 0.746 76 P HA -0.110 nan 4.420 nan 0.000 0.219 76 P C 1.267 178.567 177.300 -0.000 0.000 1.150 76 P CA 2.210 65.290 63.100 -0.032 0.000 0.814 76 P CB 0.111 31.805 31.700 -0.011 0.000 0.787 77 E N 0.591 120.819 120.200 0.047 0.000 2.331 77 E HA -0.143 4.207 4.350 0.000 0.000 0.199 77 E C 2.043 178.653 176.600 0.016 0.000 1.008 77 E CA 0.784 57.228 56.400 0.074 0.000 0.843 77 E CB -1.030 28.688 29.700 0.031 0.000 0.761 77 E HN 0.279 nan 8.360 nan 0.000 0.507 78 R N 0.169 120.649 120.500 -0.034 0.000 2.152 78 R HA 0.010 4.350 4.340 0.000 0.000 0.232 78 R C 1.947 178.213 176.300 -0.055 0.000 1.117 78 R CA 0.881 56.943 56.100 -0.063 0.000 0.981 78 R CB -0.272 29.957 30.300 -0.119 0.000 0.870 78 R HN 0.260 nan 8.270 nan 0.000 0.451 79 L N 1.013 122.203 121.223 -0.055 0.000 2.492 79 L HA 0.022 4.362 4.340 0.000 0.000 0.223 79 L C -0.256 176.595 176.870 -0.031 0.000 1.132 79 L CA -0.103 54.702 54.840 -0.058 0.000 0.850 79 L CB -0.096 41.905 42.059 -0.096 0.000 0.966 79 L HN 0.145 nan 8.230 nan 0.000 0.454 80 N N 0.990 119.696 118.700 0.010 0.000 2.357 80 N HA 0.054 4.794 4.740 0.000 0.000 0.257 80 N C 1.130 176.648 175.510 0.012 0.000 1.250 80 N CA 1.193 54.265 53.050 0.036 0.000 0.862 80 N CB 0.477 39.004 38.487 0.067 0.000 1.066 80 N HN 0.294 nan 8.380 nan 0.000 0.468 81 G N -0.133 108.671 108.800 0.007 0.000 2.143 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 81 G C 0.126 175.035 174.900 0.015 0.000 0.981 81 G CA 0.268 45.374 45.100 0.010 0.000 0.665 81 G HN 0.625 nan 8.290 nan 0.000 0.528 82 V N 1.399 121.315 119.914 0.004 0.000 2.655 82 V HA 0.531 4.651 4.120 0.000 0.000 0.300 82 V C 0.602 176.710 176.094 0.024 0.000 1.044 82 V CA 0.698 63.011 62.300 0.023 0.000 1.095 82 V CB 0.931 32.756 31.823 0.004 0.000 0.952 82 V HN 0.593 nan 8.190 nan 0.000 0.485 83 E N 6.493 126.724 120.200 0.052 0.000 2.299 83 E HA 0.677 5.027 4.350 0.000 0.000 0.265 83 E C -1.308 175.294 176.600 0.003 0.000 0.911 83 E CA -1.013 55.388 56.400 0.001 0.000 0.789 83 E CB 2.421 32.097 29.700 -0.039 0.000 1.246 83 E HN 0.539 nan 8.360 nan 0.000 0.427 84 I N 1.672 122.191 120.570 -0.084 0.000 2.436 84 I HA 0.282 4.452 4.170 0.000 0.000 0.289 84 I C -0.502 175.495 176.117 -0.199 0.000 1.010 84 I CA -0.841 60.449 61.300 -0.017 0.000 1.098 84 I CB 1.359 39.425 38.000 0.110 0.000 1.266 84 I HN 0.406 nan 8.210 nan 0.000 0.434 85 H N 7.114 126.222 119.070 0.064 0.000 2.466 85 H HA 0.607 5.163 4.556 -0.000 0.000 0.338 85 H C -0.792 174.540 175.328 0.007 0.000 1.091 85 H CA -0.518 55.539 56.048 0.016 0.000 1.207 85 H CB 2.585 32.343 29.762 -0.007 0.000 1.466 85 H HN 0.383 nan 8.280 nan 0.000 0.493 86 I N 2.199 122.807 120.570 0.063 0.000 2.512 86 I HA 0.476 4.646 4.170 0.000 0.000 0.287 86 I C 0.240 176.361 176.117 0.008 0.000 1.069 86 I CA -0.355 60.954 61.300 0.016 0.000 1.056 86 I CB 2.184 40.131 38.000 -0.089 0.000 1.229 86 I HN 0.715 nan 8.210 nan 0.000 0.429 87 G N 4.026 112.855 108.800 0.048 0.000 2.561 87 G HA2 0.207 4.167 3.960 0.000 0.000 0.310 87 G HA3 0.207 4.167 3.960 0.000 0.000 0.310 87 G C -0.639 174.327 174.900 0.109 0.000 1.292 87 G CA -0.446 44.679 45.100 0.041 0.000 0.811 87 G HN 0.456 nan 8.290 nan 0.000 0.482 88 N N -0.146 118.613 118.700 0.098 0.000 2.203 88 N HA 0.149 4.889 4.740 0.000 0.000 0.207 88 N C 0.317 175.960 175.510 0.222 0.000 1.130 88 N CA 0.072 53.218 53.050 0.158 0.000 0.861 88 N CB 1.398 39.913 38.487 0.048 0.000 1.005 88 N HN 0.328 nan 8.380 nan 0.000 0.507 89 S N 0.781 116.543 115.700 0.103 0.000 2.554 89 S HA 0.319 4.789 4.470 0.000 0.000 0.278 89 S C 0.650 175.102 174.600 -0.245 0.000 1.242 89 S CA -0.526 57.653 58.200 -0.036 0.000 1.051 89 S CB 0.915 64.075 63.200 -0.066 0.000 0.986 89 S HN 0.097 nan 8.310 nan 0.000 0.502 90 L N 3.483 124.505 121.223 -0.336 0.000 2.693 90 L HA 0.308 4.648 4.340 0.000 0.000 0.235 90 L C 0.511 177.166 176.870 -0.358 0.000 1.127 90 L CA 0.361 54.874 54.840 -0.546 0.000 0.914 90 L CB -0.293 41.465 42.059 -0.501 0.000 1.193 90 L HN 0.743 nan 8.230 nan 0.000 0.502 91 Q N 1.153 120.801 119.800 -0.252 0.000 2.364 91 Q HA -0.030 4.310 4.340 0.000 0.000 0.267 91 Q C -0.076 175.775 176.000 -0.248 0.000 0.999 91 Q CA 0.347 56.029 55.803 -0.202 0.000 0.886 91 Q CB 0.514 29.167 28.738 -0.142 0.000 1.243 91 Q HN 0.234 nan 8.270 nan 0.000 0.415 92 E N 2.051 122.116 120.200 -0.224 0.000 2.360 92 E HA -0.327 4.023 4.350 0.000 0.000 0.238 92 E C -0.590 175.756 176.600 -0.423 0.000 1.186 92 E CA 0.285 56.530 56.400 -0.258 0.000 0.719 92 E CB -1.010 28.554 29.700 -0.226 0.000 1.236 92 E HN 0.747 nan 8.360 nan 0.000 0.386 93 N N -1.852 116.558 118.700 -0.483 0.000 2.708 93 N HA -0.301 4.439 4.740 0.000 0.000 0.249 93 N C 0.822 175.871 175.510 -0.769 0.000 1.097 93 N CA 1.781 54.365 53.050 -0.777 0.000 0.710 93 N CB -1.378 36.292 38.487 -1.363 0.000 1.032 93 N HN 0.831 nan 8.380 nan 0.000 0.551 94 G N -2.164 106.316 108.800 -0.534 0.000 2.217 94 G HA2 -0.367 3.593 3.960 0.000 0.000 0.246 94 G HA3 -0.367 3.593 3.960 0.000 0.000 0.246 94 G C 0.841 175.527 174.900 -0.357 0.000 0.990 94 G CA 0.310 45.170 45.100 -0.400 0.000 0.627 94 G HN 0.364 nan 8.290 nan 0.000 0.522 95 V N 1.095 120.723 119.914 -0.476 0.000 2.913 95 V HA 0.086 4.206 4.120 0.000 0.000 0.260 95 V C 3.063 178.850 176.094 -0.512 0.000 1.098 95 V CA 2.633 64.540 62.300 -0.656 0.000 1.121 95 V CB -0.599 30.923 31.823 -0.500 0.000 0.714 95 V HN 0.922 nan 8.190 nan 0.000 0.487 96 A N 0.022 122.661 122.820 -0.301 0.000 1.969 96 A HA -0.085 4.235 4.320 0.000 0.000 0.218 96 A C 1.287 178.812 177.584 -0.098 0.000 1.169 96 A CA 0.762 52.694 52.037 -0.176 0.000 0.635 96 A CB -0.503 18.407 19.000 -0.151 0.000 0.810 96 A HN 0.594 nan 8.150 nan 0.000 0.445 97 N N 0.766 119.418 118.700 -0.080 0.000 2.416 97 N HA 0.185 4.925 4.740 0.000 0.000 0.246 97 N C -2.757 172.824 175.510 0.118 0.000 1.260 97 N CA -1.089 51.969 53.050 0.014 0.000 0.897 97 N CB -0.330 38.176 38.487 0.032 0.000 1.110 97 N HN 0.064 nan 8.380 nan 0.000 0.439 98 P HA -0.036 nan 4.420 nan 0.000 0.261 98 P C -0.175 177.171 177.300 0.076 0.000 1.173 98 P CA 0.235 63.374 63.100 0.066 0.000 0.760 98 P CB 0.322 32.023 31.700 0.002 0.000 0.783 99 R N 2.687 123.206 120.500 0.033 0.000 2.267 99 R HA 0.224 4.564 4.340 0.000 0.000 0.319 99 R C 0.509 176.741 176.300 -0.114 0.000 1.067 99 R CA -0.519 55.444 56.100 -0.229 0.000 0.936 99 R CB 0.275 30.362 30.300 -0.356 0.000 1.006 99 R HN 0.331 nan 8.270 nan 0.000 0.452 100 V N 0.632 120.482 119.914 -0.107 0.000 3.590 100 V HA 0.434 4.554 4.120 0.000 0.000 0.265 100 V C 0.618 176.818 176.094 0.177 0.000 1.239 100 V CA 0.557 62.845 62.300 -0.021 0.000 1.117 100 V CB -0.019 31.658 31.823 -0.242 0.000 0.818 100 V HN 0.839 nan 8.190 nan 0.000 0.451 101 G N -0.898 107.961 108.800 0.098 0.000 2.698 101 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 101 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 101 G C -1.871 173.048 174.900 0.033 0.000 1.437 101 G CA -0.366 44.814 45.100 0.133 0.000 0.852 101 G HN 0.357 nan 8.290 nan 0.000 0.499 102 V N 1.250 121.184 119.914 0.033 0.000 2.610 102 V HA 0.433 4.553 4.120 0.000 0.000 0.298 102 V C -0.571 175.520 176.094 -0.005 0.000 1.067 102 V CA -0.461 61.843 62.300 0.006 0.000 0.894 102 V CB 1.559 33.386 31.823 0.005 0.000 1.015 102 V HN 0.687 nan 8.190 nan 0.000 0.432 103 I N 3.724 124.271 120.570 -0.039 0.000 2.339 103 I HA 0.290 4.460 4.170 0.000 0.000 0.290 103 I C 1.484 177.552 176.117 -0.083 0.000 0.994 103 I CA -0.199 61.031 61.300 -0.115 0.000 1.191 103 I CB 2.234 40.083 38.000 -0.252 0.000 1.343 103 I HN 0.770 nan 8.210 nan 0.000 0.458 104 S N 4.345 120.014 115.700 -0.052 0.000 2.371 104 S HA -0.116 4.354 4.470 0.000 0.000 0.224 104 S C 0.482 175.114 174.600 0.054 0.000 1.029 104 S CA 0.902 59.103 58.200 0.001 0.000 0.978 104 S CB -0.126 63.085 63.200 0.019 0.000 0.833 104 S HN 0.790 nan 8.310 nan 0.000 0.466 105 H N -0.993 118.007 119.070 -0.116 0.000 3.079 105 H HA 0.657 5.213 4.556 0.000 0.000 0.356 105 H C -1.966 173.275 175.328 -0.144 0.000 1.221 105 H CA -0.896 55.089 56.048 -0.105 0.000 1.185 105 H CB 1.176 30.900 29.762 -0.063 0.000 1.882 105 H HN 0.241 nan 8.280 nan 0.000 0.543 106 I N 6.111 126.193 120.570 -0.813 0.000 2.500 106 I HA 0.305 4.476 4.170 0.000 0.000 0.286 106 I C -2.400 173.289 176.117 -0.713 0.000 1.063 106 I CA -2.046 58.898 61.300 -0.593 0.000 1.062 106 I CB 2.311 40.113 38.000 -0.330 0.000 1.223 106 I HN 0.416 nan 8.210 nan 0.000 0.435 107 P HA 0.045 nan 4.420 nan 0.000 0.271 107 P C -0.242 176.986 177.300 -0.121 0.000 1.244 107 P CA -0.362 62.610 63.100 -0.214 0.000 0.793 107 P CB 0.583 32.260 31.700 -0.038 0.000 0.984 108 A N 0.642 123.435 122.820 -0.045 0.000 2.573 108 A HA 0.327 4.647 4.320 0.000 0.000 0.250 108 A C 1.498 179.064 177.584 -0.030 0.000 1.049 108 A CA 0.705 52.724 52.037 -0.031 0.000 0.767 108 A CB -1.826 17.171 19.000 -0.005 0.000 0.965 108 A HN 0.898 nan 8.150 nan 0.000 0.514 109 G N 1.897 110.677 108.800 -0.033 0.000 2.283 109 G HA2 -0.196 3.764 3.960 0.000 0.000 0.280 109 G HA3 -0.196 3.764 3.960 0.000 0.000 0.280 109 G C 0.012 174.896 174.900 -0.026 0.000 1.029 109 G CA 0.433 45.518 45.100 -0.024 0.000 0.840 109 G HN 0.695 nan 8.290 nan 0.000 0.505 110 I N 0.698 121.246 120.570 -0.037 0.000 2.359 110 I HA 0.326 4.496 4.170 0.000 0.000 0.294 110 I C 0.569 176.680 176.117 -0.011 0.000 0.987 110 I CA -0.547 60.739 61.300 -0.023 0.000 1.225 110 I CB 1.712 39.697 38.000 -0.025 0.000 1.366 110 I HN 0.038 nan 8.210 nan 0.000 0.466 111 S N 5.892 121.589 115.700 -0.004 0.000 2.409 111 S HA 0.169 4.639 4.470 0.000 0.000 0.308 111 S C -0.027 174.583 174.600 0.017 0.000 1.080 111 S CA -0.368 57.833 58.200 0.002 0.000 1.081 111 S CB -0.346 62.847 63.200 -0.011 0.000 1.009 111 S HN 0.405 nan 8.310 nan 0.000 0.502 112 H N 3.235 122.268 119.070 -0.062 0.000 2.652 112 H HA 0.278 4.834 4.556 -0.000 0.000 0.298 112 H C -0.509 174.782 175.328 -0.061 0.000 1.076 112 H CA 0.029 56.038 56.048 -0.065 0.000 1.360 112 H CB 0.534 30.250 29.762 -0.076 0.000 1.421 112 H HN 0.358 nan 8.280 nan 0.000 0.464 113 T N 6.912 121.231 114.554 -0.392 0.000 2.867 113 T HA 0.421 4.771 4.350 0.000 0.000 0.282 113 T C 0.576 175.058 174.700 -0.364 0.000 1.000 113 T CA -0.589 61.351 62.100 -0.267 0.000 1.042 113 T CB 0.899 69.642 68.868 -0.208 0.000 0.973 113 T HN 0.491 nan 8.240 nan 0.000 0.465 114 I N 2.338 122.756 120.570 -0.253 0.000 2.410 114 I HA 0.283 4.453 4.170 0.000 0.000 0.286 114 I C 0.022 175.790 176.117 -0.581 0.000 1.009 114 I CA -0.567 60.513 61.300 -0.368 0.000 1.111 114 I CB 1.716 39.511 38.000 -0.341 0.000 1.262 114 I HN 0.506 nan 8.210 nan 0.000 0.443 115 S N 5.854 121.274 115.700 -0.468 0.000 2.480 115 S HA 0.545 5.015 4.470 0.000 0.000 0.286 115 S C -0.505 173.818 174.600 -0.462 0.000 1.180 115 S CA -0.398 57.575 58.200 -0.379 0.000 1.075 115 S CB 0.600 63.701 63.200 -0.165 0.000 0.996 115 S HN 0.252 nan 8.310 nan 0.000 0.487 116 F N 1.653 121.606 119.950 0.006 0.000 2.405 116 F HA 0.250 4.777 4.527 0.000 0.000 0.355 116 F C 1.759 177.571 175.800 0.020 0.000 1.121 116 F CA -0.588 57.417 58.000 0.009 0.000 1.112 116 F CB 0.960 39.960 39.000 0.000 0.000 1.126 116 F HN 0.530 nan 8.300 nan 0.000 0.481 117 T N 0.953 115.610 114.554 0.171 0.000 2.857 117 T HA -0.060 4.290 4.350 0.000 0.000 0.266 117 T C 0.530 175.309 174.700 0.132 0.000 1.048 117 T CA 0.891 63.064 62.100 0.121 0.000 1.139 117 T CB -0.147 68.771 68.868 0.084 0.000 0.874 117 T HN 0.503 nan 8.240 nan 0.000 0.455 118 E N 1.086 121.372 120.200 0.144 0.000 2.283 118 E HA 0.390 4.740 4.350 0.000 0.000 0.267 118 E C -0.156 176.490 176.600 0.077 0.000 1.045 118 E CA -0.773 55.686 56.400 0.099 0.000 0.884 118 E CB 1.093 30.838 29.700 0.075 0.000 1.106 118 E HN 0.117 nan 8.360 nan 0.000 0.408 119 R N 1.403 121.928 120.500 0.042 0.000 2.446 119 R HA 0.084 4.424 4.340 0.000 0.000 0.314 119 R C -1.274 174.983 176.300 -0.072 0.000 1.003 119 R CA 0.137 56.235 56.100 -0.003 0.000 1.018 119 R CB 0.068 30.361 30.300 -0.013 0.000 0.945 119 R HN 0.217 nan 8.270 nan 0.000 0.419 120 V N 5.848 125.680 119.914 -0.135 0.000 2.443 120 V HA 0.298 4.418 4.120 0.000 0.000 0.293 120 V C -0.708 175.258 176.094 -0.214 0.000 1.021 120 V CA -0.637 61.523 62.300 -0.234 0.000 0.848 120 V CB 1.453 32.977 31.823 -0.499 0.000 0.998 120 V HN 0.948 nan 8.190 nan 0.000 0.424 121 E N 3.748 123.847 120.200 -0.169 0.000 2.343 121 E HA 0.931 5.281 4.350 0.000 0.000 0.270 121 E C -0.341 176.199 176.600 -0.102 0.000 0.895 121 E CA -0.786 55.529 56.400 -0.143 0.000 0.767 121 E CB 2.806 32.419 29.700 -0.146 0.000 1.248 121 E HN 0.864 nan 8.360 nan 0.000 0.440 122 G N 0.643 109.398 108.800 -0.074 0.000 2.356 122 G HA2 0.167 4.127 3.960 0.000 0.000 0.294 122 G HA3 0.167 4.127 3.960 0.000 0.000 0.294 122 G C -0.687 174.183 174.900 -0.050 0.000 1.423 122 G CA -0.432 44.640 45.100 -0.047 0.000 0.806 122 G HN 0.549 nan 8.290 nan 0.000 0.527 123 R N -1.339 119.085 120.500 -0.127 0.000 2.254 123 R HA 0.310 4.650 4.340 0.000 0.000 0.193 123 R C -0.473 175.551 176.300 -0.459 0.000 0.929 123 R CA 0.338 56.247 56.100 -0.317 0.000 1.038 123 R CB 0.198 30.164 30.300 -0.557 0.000 1.009 123 R HN 0.472 nan 8.270 nan 0.000 0.512 124 Y N -0.219 120.070 120.300 -0.019 0.000 2.393 124 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 124 Y C -0.660 175.223 175.900 -0.029 0.000 0.988 124 Y CA -1.130 56.943 58.100 -0.044 0.000 1.078 124 Y CB 2.403 40.816 38.460 -0.078 0.000 1.203 124 Y HN -0.345 nan 8.280 nan 0.000 0.453 125 V N 3.071 123.063 119.914 0.130 0.000 2.376 125 V HA 0.375 4.495 4.120 0.000 0.000 0.287 125 V C -0.550 175.638 176.094 0.157 0.000 1.015 125 V CA -0.623 61.758 62.300 0.135 0.000 0.834 125 V CB 1.502 33.417 31.823 0.153 0.000 1.001 125 V HN 0.862 nan 8.190 nan 0.000 0.428 126 T N 4.508 119.165 114.554 0.171 0.000 2.771 126 T HA 0.499 4.849 4.350 0.000 0.000 0.281 126 T C -0.204 174.689 174.700 0.320 0.000 0.982 126 T CA -0.393 61.824 62.100 0.194 0.000 0.978 126 T CB 1.664 70.547 68.868 0.026 0.000 0.930 126 T HN 0.280 nan 8.240 nan 0.000 0.447 127 V N 5.007 125.183 119.914 0.436 0.000 2.333 127 V HA 0.403 4.523 4.120 0.000 0.000 0.274 127 V C -0.288 176.030 176.094 0.374 0.000 1.028 127 V CA -0.736 61.792 62.300 0.379 0.000 0.851 127 V CB 0.820 32.872 31.823 0.380 0.000 1.000 127 V HN 0.643 nan 8.190 nan 0.000 0.456 128 L N 6.270 127.687 121.223 0.323 0.000 2.322 128 L HA 0.644 4.984 4.340 0.000 0.000 0.281 128 L C -0.718 176.276 176.870 0.205 0.000 1.014 128 L CA -0.409 54.610 54.840 0.300 0.000 0.815 128 L CB 1.606 43.846 42.059 0.301 0.000 1.247 128 L HN 0.554 nan 8.230 nan 0.000 0.421 129 L N 8.431 129.758 121.223 0.174 0.000 2.371 129 L HA 0.574 4.914 4.340 0.000 0.000 0.262 129 L C -2.270 174.658 176.870 0.097 0.000 1.054 129 L CA -2.042 52.862 54.840 0.106 0.000 0.924 129 L CB 0.538 42.639 42.059 0.070 0.000 1.295 129 L HN 0.475 nan 8.230 nan 0.000 0.441 130 P HA 0.413 nan 4.420 nan 0.000 0.268 130 P C 0.096 177.428 177.300 0.054 0.000 1.204 130 P CA 0.470 63.617 63.100 0.079 0.000 0.768 130 P CB 1.163 32.912 31.700 0.081 0.000 0.842 131 G N 1.661 110.489 108.800 0.048 0.000 2.354 131 G HA2 0.193 4.153 3.960 0.000 0.000 0.582 131 G HA3 0.193 4.153 3.960 0.000 0.000 0.582 131 G C -0.767 174.151 174.900 0.030 0.000 1.316 131 G CA -0.274 44.846 45.100 0.033 0.000 0.995 131 G HN 0.746 nan 8.290 nan 0.000 0.573 132 T N -1.712 112.854 114.554 0.020 0.000 2.952 132 T HA 0.612 4.962 4.350 0.000 0.000 0.286 132 T C 0.565 175.271 174.700 0.010 0.000 1.024 132 T CA 0.243 62.353 62.100 0.017 0.000 1.029 132 T CB 1.538 70.415 68.868 0.015 0.000 1.094 132 T HN 1.586 nan 8.240 nan 0.000 0.515 133 N N 0.951 119.656 118.700 0.009 0.000 2.714 133 N HA -0.130 4.610 4.740 0.000 0.000 0.252 133 N C -0.714 174.790 175.510 -0.010 0.000 1.014 133 N CA 0.713 53.763 53.050 0.001 0.000 0.735 133 N CB -0.565 37.920 38.487 -0.002 0.000 0.924 133 N HN 0.567 nan 8.380 nan 0.000 0.540 134 K N 0.285 120.681 120.400 -0.007 0.000 2.118 134 K HA 0.648 4.968 4.320 0.000 0.000 0.254 134 K C 0.201 176.776 176.600 -0.042 0.000 0.961 134 K CA -0.681 55.594 56.287 -0.020 0.000 0.876 134 K CB 2.236 34.736 32.500 -0.000 0.000 1.077 134 K HN -0.082 nan 8.250 nan 0.000 0.440 135 V N 2.845 122.711 119.914 -0.081 0.000 2.524 135 V HA 0.224 4.344 4.120 0.000 0.000 0.297 135 V C -1.088 174.902 176.094 -0.173 0.000 1.035 135 V CA -0.979 61.235 62.300 -0.142 0.000 0.867 135 V CB 1.812 33.501 31.823 -0.223 0.000 1.004 135 V HN 0.533 nan 8.190 nan 0.000 0.426 136 L N 5.065 126.202 121.223 -0.144 0.000 2.262 136 L HA 0.722 5.062 4.340 0.000 0.000 0.288 136 L C 0.064 176.822 176.870 -0.187 0.000 1.035 136 L CA 0.794 55.563 54.840 -0.118 0.000 0.820 136 L CB 1.362 43.412 42.059 -0.014 0.000 1.204 136 L HN 0.696 nan 8.230 nan 0.000 0.424 137 T N 6.824 121.241 114.554 -0.230 0.000 2.833 137 T HA 0.554 4.904 4.350 0.000 0.000 0.297 137 T C -0.490 174.110 174.700 -0.168 0.000 1.015 137 T CA -0.219 61.744 62.100 -0.229 0.000 0.963 137 T CB 0.535 69.203 68.868 -0.334 0.000 0.955 137 T HN 0.401 nan 8.240 nan 0.000 0.449 138 L N 2.561 123.670 121.223 -0.190 0.000 2.305 138 L HA 0.405 4.745 4.340 0.000 0.000 0.284 138 L C 0.825 177.568 176.870 -0.213 0.000 1.013 138 L CA -0.806 53.877 54.840 -0.262 0.000 0.819 138 L CB 1.276 43.031 42.059 -0.506 0.000 1.227 138 L HN 0.737 nan 8.230 nan 0.000 0.417 139 c N 1.367 119.880 118.600 -0.146 0.000 2.563 139 c HA 0.171 4.741 4.570 0.000 0.000 0.268 139 c C 0.770 174.784 174.090 -0.127 0.000 1.365 139 c CA 0.284 56.556 56.329 -0.096 0.000 1.754 139 c CB -0.864 41.618 42.510 -0.047 0.000 1.932 139 c HN 0.864 nan 8.230 nan 0.000 0.536 140 E N -1.146 118.948 120.200 -0.176 0.000 2.649 140 E HA 0.344 4.694 4.350 0.000 0.000 0.308 140 E C -1.758 174.730 176.600 -0.186 0.000 1.017 140 E CA 0.001 56.301 56.400 -0.167 0.000 0.848 140 E CB 0.800 30.446 29.700 -0.090 0.000 1.240 140 E HN -0.129 nan 8.360 nan 0.000 0.421 141 V N 4.309 124.094 119.914 -0.214 0.000 2.349 141 V HA 0.438 4.558 4.120 0.000 0.000 0.284 141 V C -0.467 175.619 176.094 -0.013 0.000 1.014 141 V CA -0.646 61.568 62.300 -0.144 0.000 0.826 141 V CB 1.553 33.195 31.823 -0.302 0.000 1.009 141 V HN 0.595 nan 8.190 nan 0.000 0.431 142 E N 3.336 123.553 120.200 0.027 0.000 2.156 142 E HA 0.566 4.916 4.350 0.000 0.000 0.279 142 E C -1.083 175.561 176.600 0.074 0.000 0.965 142 E CA -0.523 55.895 56.400 0.029 0.000 0.789 142 E CB 2.428 32.191 29.700 0.105 0.000 1.098 142 E HN 0.439 nan 8.360 nan 0.000 0.397 143 V N 4.211 124.106 119.914 -0.031 0.000 2.326 143 V HA 0.196 4.316 4.120 0.000 0.000 0.281 143 V C -0.842 175.188 176.094 -0.106 0.000 1.015 143 V CA -0.782 61.525 62.300 0.011 0.000 0.823 143 V CB 0.475 32.291 31.823 -0.011 0.000 1.009 143 V HN 0.662 nan 8.190 nan 0.000 0.436 144 H N 2.420 121.516 119.070 0.044 0.000 2.467 144 H HA 0.867 5.423 4.556 0.000 0.000 0.331 144 H C 0.622 175.963 175.328 0.021 0.000 1.120 144 H CA 0.779 56.867 56.048 0.068 0.000 1.270 144 H CB 1.890 31.725 29.762 0.122 0.000 1.466 144 H HN 0.940 nan 8.280 nan 0.000 0.504 145 G N 0.743 109.640 108.800 0.161 0.000 2.335 145 G HA2 0.336 4.296 3.960 0.000 0.000 0.291 145 G HA3 0.336 4.296 3.960 0.000 0.000 0.291 145 G C -2.054 173.056 174.900 0.350 0.000 1.261 145 G CA -0.626 44.501 45.100 0.044 0.000 0.871 145 G HN 0.643 nan 8.290 nan 0.000 0.491 146 Y N -1.313 119.164 120.300 0.295 0.000 2.597 146 Y HA 0.822 5.372 4.550 -0.000 0.000 0.340 146 Y C 0.024 176.069 175.900 0.241 0.000 1.097 146 Y CA -1.611 56.704 58.100 0.359 0.000 1.037 146 Y CB 0.906 39.547 38.460 0.302 0.000 1.305 146 Y HN 0.628 nan 8.280 nan 0.000 0.463 147 R N 1.790 122.399 120.500 0.182 0.000 2.504 147 R HA 0.371 4.711 4.340 0.000 0.000 0.291 147 R C 0.166 176.428 176.300 -0.064 0.000 0.974 147 R CA 0.619 56.574 56.100 -0.242 0.000 1.077 147 R CB 0.284 30.486 30.300 -0.163 0.000 0.926 147 R HN 0.838 nan 8.270 nan 0.000 0.407 148 A N 5.929 128.623 122.820 -0.210 0.000 2.406 148 A HA 0.274 4.594 4.320 0.000 0.000 0.243 148 A C -1.984 175.593 177.584 -0.011 0.000 1.082 148 A CA -1.295 50.679 52.037 -0.105 0.000 0.786 148 A CB -0.048 18.854 19.000 -0.163 0.000 1.029 148 A HN 0.454 nan 8.150 nan 0.000 0.495 149 P HA 0.149 nan 4.420 nan 0.000 0.267 149 P C 0.528 177.847 177.300 0.030 0.000 1.205 149 P CA 0.247 63.398 63.100 0.086 0.000 0.765 149 P CB 0.674 32.426 31.700 0.087 0.000 0.828 150 T N 1.341 115.930 114.554 0.057 0.000 2.978 150 T HA 0.127 4.477 4.350 0.000 0.000 0.262 150 T C 1.436 176.165 174.700 0.048 0.000 1.063 150 T CA 1.054 63.174 62.100 0.033 0.000 1.140 150 T CB -0.484 68.409 68.868 0.042 0.000 0.886 150 T HN 0.700 nan 8.240 nan 0.000 0.470 151 G N 2.091 110.955 108.800 0.106 0.000 2.184 151 G HA2 -0.191 3.769 3.960 0.000 0.000 0.206 151 G HA3 -0.191 3.769 3.960 0.000 0.000 0.206 151 G C -0.050 174.988 174.900 0.230 0.000 0.995 151 G CA 0.047 45.212 45.100 0.108 0.000 0.651 151 G HN 0.675 nan 8.290 nan 0.000 0.511 152 E N 0.329 120.654 120.200 0.209 0.000 2.343 152 E HA 0.364 4.714 4.350 0.000 0.000 0.269 152 E C 0.153 176.867 176.600 0.190 0.000 1.047 152 E CA -0.614 55.902 56.400 0.193 0.000 0.874 152 E CB 0.734 30.493 29.700 0.099 0.000 1.033 152 E HN 0.306 nan 8.360 nan 0.000 0.409 153 N N 3.460 122.217 118.700 0.096 0.000 2.406 153 N HA -0.031 4.709 4.740 0.000 0.000 0.265 153 N C 0.677 176.082 175.510 -0.174 0.000 1.203 153 N CA -0.283 52.633 53.050 -0.223 0.000 0.945 153 N CB 0.344 38.755 38.487 -0.127 0.000 1.165 153 N HN 0.591 nan 8.380 nan 0.000 0.485 154 L N 3.358 124.444 121.223 -0.228 0.000 2.265 154 L HA -0.140 4.200 4.340 0.000 0.000 0.215 154 L C 2.440 179.214 176.870 -0.159 0.000 1.117 154 L CA 0.705 55.447 54.840 -0.162 0.000 0.782 154 L CB -0.360 41.581 42.059 -0.197 0.000 0.914 154 L HN 0.645 nan 8.230 nan 0.000 0.441 155 A N 0.205 122.928 122.820 -0.161 0.000 2.015 155 A HA -0.113 4.207 4.320 0.000 0.000 0.219 155 A C 2.207 179.759 177.584 -0.054 0.000 1.163 155 A CA 1.015 53.001 52.037 -0.086 0.000 0.646 155 A CB -0.510 18.462 19.000 -0.047 0.000 0.806 155 A HN 0.390 nan 8.150 nan 0.000 0.448 156 L N -0.935 120.253 121.223 -0.059 0.000 2.265 156 L HA -0.110 4.230 4.340 0.000 0.000 0.215 156 L C 1.248 178.114 176.870 -0.006 0.000 1.117 156 L CA 0.938 55.760 54.840 -0.030 0.000 0.782 156 L CB -0.261 41.787 42.059 -0.019 0.000 0.914 156 L HN 0.202 nan 8.230 nan 0.000 0.441 157 K N 0.390 120.780 120.400 -0.016 0.000 2.498 157 K HA 0.298 4.618 4.320 0.000 0.000 0.207 157 K C 0.510 177.106 176.600 -0.008 0.000 1.033 157 K CA 0.048 56.336 56.287 0.001 0.000 1.138 157 K CB 0.914 33.417 32.500 0.006 0.000 0.860 157 K HN 0.143 nan 8.250 nan 0.000 0.490 158 G N 0.388 109.179 108.800 -0.015 0.000 2.820 158 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 158 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 158 G C -0.651 174.258 174.900 0.016 0.000 1.323 158 G CA -0.354 44.734 45.100 -0.020 0.000 1.055 158 G HN -0.142 nan 8.290 nan 0.000 0.520 159 K N -0.621 119.780 120.400 0.002 0.000 2.318 159 K HA 0.754 5.074 4.320 0.000 0.000 0.249 159 K C -0.600 175.971 176.600 -0.049 0.000 0.942 159 K CA -0.580 55.721 56.287 0.023 0.000 0.808 159 K CB 2.156 34.670 32.500 0.025 0.000 1.189 159 K HN 0.682 nan 8.250 nan 0.000 0.428 160 A N 0.709 123.508 122.820 -0.035 0.000 2.413 160 A HA 0.814 5.134 4.320 0.000 0.000 0.307 160 A C -0.652 176.822 177.584 -0.183 0.000 1.087 160 A CA -0.518 51.381 52.037 -0.231 0.000 0.750 160 A CB 1.973 20.921 19.000 -0.085 0.000 1.296 160 A HN 0.578 nan 8.150 nan 0.000 0.423 161 T N -0.470 113.857 114.554 -0.379 0.000 2.769 161 T HA 0.641 4.991 4.350 0.000 0.000 0.306 161 T C -1.655 172.865 174.700 -0.299 0.000 1.400 161 T CA -0.260 61.719 62.100 -0.202 0.000 1.007 161 T CB 1.405 70.224 68.868 -0.081 0.000 1.392 161 T HN 1.125 nan 8.240 nan 0.000 0.500 162 Q N -0.108 119.531 119.800 -0.268 0.000 2.707 162 Q HA 0.545 4.885 4.340 0.000 0.000 0.307 162 Q C 0.703 176.158 176.000 -0.910 0.000 0.934 162 Q CA -0.498 55.009 55.803 -0.494 0.000 0.753 162 Q CB 0.842 29.521 28.738 -0.097 0.000 1.478 162 Q HN 0.585 nan 8.270 nan 0.000 0.458 163 S N -0.175 114.726 115.700 -1.331 0.000 2.402 163 S HA 0.010 4.480 4.470 0.000 0.000 0.229 163 S C 0.730 175.084 174.600 -0.410 0.000 1.021 163 S CA 0.942 58.477 58.200 -1.109 0.000 0.974 163 S CB -0.356 62.136 63.200 -1.180 0.000 0.800 163 S HN 0.859 nan 8.310 nan 0.000 0.484 164 S N -0.311 115.233 115.700 -0.261 0.000 2.611 164 S HA 0.669 5.139 4.470 0.000 0.000 0.268 164 S C -1.648 172.953 174.600 0.002 0.000 1.156 164 S CA -1.054 57.092 58.200 -0.090 0.000 0.817 164 S CB 1.323 64.496 63.200 -0.044 0.000 1.122 164 S HN 0.441 nan 8.310 nan 0.000 0.466 165 L N 1.664 122.916 121.223 0.048 0.000 2.349 165 L HA 0.767 5.107 4.340 0.000 0.000 0.278 165 L C -1.458 175.494 176.870 0.137 0.000 0.996 165 L CA -0.714 54.190 54.840 0.105 0.000 0.825 165 L CB 1.184 43.279 42.059 0.060 0.000 1.243 165 L HN 0.797 nan 8.230 nan 0.000 0.412 166 F N 5.566 125.555 119.950 0.064 0.000 2.385 166 F HA 0.461 4.988 4.527 0.000 0.000 0.360 166 F C 0.919 176.706 175.800 -0.023 0.000 1.122 166 F CA 0.110 58.085 58.000 -0.041 0.000 1.090 166 F CB 0.311 39.183 39.000 -0.213 0.000 1.150 166 F HN 0.917 nan 8.300 nan 0.000 0.472 167 E N 1.592 121.396 120.200 -0.659 0.000 3.360 167 E HA -0.355 3.995 4.350 0.000 0.000 0.397 167 E C 0.828 177.404 176.600 -0.041 0.000 1.549 167 E CA 1.989 58.150 56.400 -0.400 0.000 1.539 167 E CB -1.162 28.229 29.700 -0.514 0.000 1.621 167 E HN 0.661 nan 8.360 nan 0.000 0.465 168 S N 0.176 115.955 115.700 0.132 0.000 2.597 168 S HA 0.270 4.740 4.470 0.000 0.000 0.224 168 S C 0.900 175.590 174.600 0.150 0.000 0.955 168 S CA 0.205 58.458 58.200 0.088 0.000 0.933 168 S CB 0.770 63.951 63.200 -0.033 0.000 0.788 168 S HN 0.611 nan 8.310 nan 0.000 0.488 169 G N 3.249 112.297 108.800 0.413 0.000 3.401 169 G HA2 0.389 4.349 3.960 0.000 0.000 0.251 169 G HA3 0.389 4.349 3.960 0.000 0.000 0.251 169 G C 0.393 175.473 174.900 0.301 0.000 0.960 169 G CA -0.835 44.539 45.100 0.456 0.000 1.900 169 G HN 0.785 nan 8.290 nan 0.000 0.645 170 I N -1.934 118.759 120.570 0.206 0.000 2.815 170 I HA 0.302 4.472 4.170 0.000 0.000 0.291 170 I C 1.542 177.822 176.117 0.271 0.000 1.209 170 I CA -0.275 61.145 61.300 0.199 0.000 1.431 170 I CB 0.533 38.627 38.000 0.156 0.000 1.351 170 I HN 0.129 nan 8.210 nan 0.000 0.585 171 A N 5.015 128.011 122.820 0.292 0.000 1.958 171 A HA -0.277 4.043 4.320 0.000 0.000 0.221 171 A C 2.080 179.969 177.584 0.508 0.000 1.178 171 A CA 2.050 54.360 52.037 0.455 0.000 0.642 171 A CB -1.155 17.977 19.000 0.220 0.000 0.816 171 A HN 0.998 nan 8.150 nan 0.000 0.453 172 Y N 1.585 122.014 120.300 0.215 0.000 2.241 172 Y HA -0.272 4.277 4.550 -0.000 0.000 0.286 172 Y C 1.942 177.942 175.900 0.166 0.000 1.166 172 Y CA 2.018 60.219 58.100 0.168 0.000 1.203 172 Y CB -0.296 38.217 38.460 0.088 0.000 0.977 172 Y HN 0.366 nan 8.280 nan 0.000 0.529 173 N N 0.366 119.164 118.700 0.162 0.000 2.364 173 N HA -0.137 4.603 4.740 0.000 0.000 0.183 173 N C 1.764 177.241 175.510 -0.056 0.000 1.022 173 N CA 1.165 54.229 53.050 0.025 0.000 0.883 173 N CB -0.475 38.057 38.487 0.075 0.000 0.965 173 N HN 0.546 nan 8.380 nan 0.000 0.438 174 A N 0.582 123.399 122.820 -0.005 0.000 2.119 174 A HA 0.071 4.391 4.320 0.000 0.000 0.216 174 A C 1.505 179.052 177.584 -0.062 0.000 1.152 174 A CA 0.359 52.326 52.037 -0.117 0.000 0.708 174 A CB -0.303 18.444 19.000 -0.421 0.000 0.805 174 A HN 0.409 nan 8.150 nan 0.000 0.460 175 I N -3.322 117.214 120.570 -0.056 0.000 3.326 175 I HA 0.284 4.454 4.170 0.000 0.000 0.336 175 I C -0.034 175.909 176.117 -0.289 0.000 1.543 175 I CA -0.156 61.087 61.300 -0.095 0.000 1.013 175 I CB 0.577 38.593 38.000 0.027 0.000 1.468 175 I HN 0.067 nan 8.210 nan 0.000 0.515 176 D N 1.006 121.209 120.400 -0.329 0.000 2.342 176 D HA 0.115 4.755 4.640 0.000 0.000 0.221 176 D C 1.384 177.612 176.300 -0.119 0.000 1.101 176 D CA 0.298 54.098 54.000 -0.333 0.000 0.837 176 D CB 0.319 40.938 40.800 -0.301 0.000 0.938 176 D HN 0.544 nan 8.370 nan 0.000 0.508 177 G N 0.847 109.594 108.800 -0.089 0.000 2.198 177 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 177 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 177 G C -0.121 174.767 174.900 -0.021 0.000 1.025 177 G CA 0.221 45.300 45.100 -0.036 0.000 0.769 177 G HN 0.655 nan 8.290 nan 0.000 0.507 178 N N -0.410 118.272 118.700 -0.031 0.000 2.430 178 N HA 0.400 5.140 4.740 0.000 0.000 0.290 178 N C 0.712 176.210 175.510 -0.020 0.000 1.063 178 N CA -0.661 52.379 53.050 -0.018 0.000 0.883 178 N CB 1.127 39.604 38.487 -0.016 0.000 1.465 178 N HN 0.218 nan 8.380 nan 0.000 0.493 179 Q N 1.312 121.107 119.800 -0.008 0.000 2.322 179 Q HA 0.306 4.646 4.340 0.000 0.000 0.203 179 Q C 0.102 176.101 176.000 -0.001 0.000 0.923 179 Q CA -0.243 55.557 55.803 -0.006 0.000 0.949 179 Q CB 0.383 29.124 28.738 0.004 0.000 1.039 179 Q HN 0.656 nan 8.270 nan 0.000 0.496 180 A N 2.309 125.127 122.820 -0.002 0.000 2.561 180 A HA -0.042 4.278 4.320 0.000 0.000 0.251 180 A C 0.451 178.043 177.584 0.013 0.000 1.062 180 A CA 0.060 52.100 52.037 0.004 0.000 0.761 180 A CB -0.191 18.806 19.000 -0.004 0.000 0.986 180 A HN 0.546 nan 8.150 nan 0.000 0.510 181 N N 1.985 120.702 118.700 0.028 0.000 2.214 181 N HA 0.018 4.758 4.740 0.000 0.000 0.214 181 N C -0.154 175.408 175.510 0.087 0.000 1.132 181 N CA -0.325 52.755 53.050 0.049 0.000 0.856 181 N CB 0.325 38.836 38.487 0.040 0.000 1.020 181 N HN 0.536 nan 8.380 nan 0.000 0.509 182 N N 0.464 119.215 118.700 0.085 0.000 2.419 182 N HA -0.023 4.717 4.740 0.000 0.000 0.277 182 N C 0.336 175.945 175.510 0.165 0.000 1.006 182 N CA -0.568 52.561 53.050 0.132 0.000 0.923 182 N CB 0.699 39.243 38.487 0.095 0.000 1.140 182 N HN 0.311 nan 8.380 nan 0.000 0.488 183 W N 4.509 125.843 121.300 0.056 0.000 2.274 183 W HA -0.246 4.415 4.660 0.001 0.000 0.314 183 W C 0.687 177.238 176.519 0.052 0.000 1.254 183 W CA 1.364 58.747 57.345 0.062 0.000 1.265 183 W CB 0.288 29.794 29.460 0.077 0.000 1.141 183 W HN 0.634 nan 8.180 nan 0.000 0.505 184 E N 0.120 120.343 120.200 0.039 0.000 2.338 184 E HA -0.168 4.182 4.350 0.000 0.000 0.197 184 E C 1.879 178.407 176.600 -0.120 0.000 1.007 184 E CA 1.208 57.564 56.400 -0.074 0.000 0.849 184 E CB -0.689 29.038 29.700 0.045 0.000 0.774 184 E HN 0.512 nan 8.360 nan 0.000 0.506 185 M N -0.249 119.298 119.600 -0.087 0.000 2.628 185 M HA 0.150 4.630 4.480 0.000 0.000 0.232 185 M C 0.747 176.973 176.300 -0.123 0.000 1.128 185 M CA 0.327 55.582 55.300 -0.074 0.000 1.040 185 M CB 0.066 32.650 32.600 -0.027 0.000 1.608 185 M HN -0.012 nan 8.290 nan 0.000 0.507 186 A N 0.363 123.038 122.820 -0.242 0.000 2.704 186 A HA -0.209 4.112 4.320 0.000 0.000 0.299 186 A C 1.177 178.656 177.584 -0.174 0.000 1.507 186 A CA 1.062 52.923 52.037 -0.293 0.000 0.776 186 A CB -1.945 16.928 19.000 -0.212 0.000 1.027 186 A HN 0.484 nan 8.150 nan 0.000 0.475 187 S N -2.004 113.617 115.700 -0.133 0.000 2.952 187 S HA 0.413 4.883 4.470 0.000 0.000 0.251 187 S C 0.017 174.599 174.600 -0.030 0.000 1.021 187 S CA 0.458 58.622 58.200 -0.060 0.000 1.067 187 S CB -0.159 63.017 63.200 -0.040 0.000 1.002 187 S HN 0.935 nan 8.310 nan 0.000 0.574 188 c N 2.365 120.957 118.600 -0.013 0.000 2.456 188 c HA 0.738 5.308 4.570 0.000 0.000 0.325 188 c C 0.910 175.108 174.090 0.181 0.000 1.217 188 c CA -0.916 55.466 56.329 0.087 0.000 1.687 188 c CB 0.860 43.495 42.510 0.208 0.000 2.270 188 c HN 0.659 nan 8.230 nan 0.000 0.499 189 T N -0.705 113.929 114.554 0.134 0.000 2.754 189 T HA 0.401 4.751 4.350 0.000 0.000 0.286 189 T C -0.541 174.355 174.700 0.327 0.000 0.997 189 T CA 0.189 62.415 62.100 0.209 0.000 0.982 189 T CB 0.626 69.552 68.868 0.097 0.000 1.027 189 T HN 0.847 nan 8.240 nan 0.000 0.529 190 H N 0.536 119.761 119.070 0.259 0.000 3.273 190 H HA 0.273 4.829 4.556 -0.000 0.000 0.312 190 H C -0.371 175.099 175.328 0.238 0.000 1.301 190 H CA -0.302 55.888 56.048 0.237 0.000 1.578 190 H CB 1.007 30.978 29.762 0.348 0.000 2.161 190 H HN 1.121 nan 8.280 nan 0.000 0.399 191 T N 1.092 115.871 114.554 0.376 0.000 2.824 191 T HA 0.527 4.877 4.350 0.000 0.000 0.277 191 T C 0.655 175.591 174.700 0.394 0.000 0.975 191 T CA -0.902 61.356 62.100 0.262 0.000 0.966 191 T CB 1.896 70.811 68.868 0.078 0.000 1.054 191 T HN 0.376 nan 8.240 nan 0.000 0.533 192 K N 0.370 120.908 120.400 0.230 0.000 2.155 192 K HA 0.249 4.569 4.320 0.000 0.000 0.237 192 K C 0.106 176.640 176.600 -0.110 0.000 1.040 192 K CA -0.710 55.704 56.287 0.211 0.000 0.912 192 K CB 0.197 32.780 32.500 0.138 0.000 1.137 192 K HN 0.639 nan 8.250 nan 0.000 0.498 193 N N 0.810 119.229 118.700 -0.468 0.000 2.421 193 N HA 0.037 4.777 4.740 0.000 0.000 0.260 193 N C -1.469 173.838 175.510 -0.340 0.000 1.173 193 N CA 0.469 53.021 53.050 -0.830 0.000 0.960 193 N CB 0.329 38.207 38.487 -1.015 0.000 1.273 193 N HN 0.350 nan 8.380 nan 0.000 0.497 194 T N 2.602 117.016 114.554 -0.234 0.000 2.901 194 T HA 0.331 4.681 4.350 0.000 0.000 0.293 194 T C -0.261 174.393 174.700 -0.076 0.000 1.084 194 T CA -0.748 61.283 62.100 -0.116 0.000 1.008 194 T CB 1.061 69.888 68.868 -0.069 0.000 1.170 194 T HN 0.261 nan 8.240 nan 0.000 0.509 195 M N 2.427 122.007 119.600 -0.034 0.000 2.233 195 M HA 0.159 4.639 4.480 0.000 0.000 0.350 195 M C -0.087 176.233 176.300 0.035 0.000 1.176 195 M CA 0.265 55.562 55.300 -0.006 0.000 1.150 195 M CB -0.090 32.512 32.600 0.004 0.000 1.530 195 M HN 0.696 nan 8.290 nan 0.000 0.459 196 D N 2.416 122.846 120.400 0.050 0.000 2.802 196 D HA -0.137 4.503 4.640 0.000 0.000 0.229 196 D C -2.279 174.129 176.300 0.180 0.000 1.203 196 D CA 0.346 54.410 54.000 0.107 0.000 0.712 196 D CB -1.164 39.706 40.800 0.115 0.000 0.973 196 D HN 0.347 nan 8.370 nan 0.000 0.407 197 P HA 0.251 nan 4.420 nan 0.000 0.278 197 P C 0.217 177.627 177.300 0.184 0.000 1.238 197 P CA -0.392 62.745 63.100 0.061 0.000 0.794 197 P CB 0.723 32.420 31.700 -0.005 0.000 0.955 198 W N 1.763 123.109 121.300 0.076 0.000 3.062 198 W HA 0.574 5.235 4.660 0.000 0.000 0.336 198 W C -2.542 174.100 176.519 0.205 0.000 1.224 198 W CA -1.059 56.353 57.345 0.112 0.000 1.159 198 W CB 0.927 30.421 29.460 0.057 0.000 1.454 198 W HN 0.535 nan 8.180 nan 0.000 0.569 199 W N 3.833 125.318 121.300 0.308 0.000 3.097 199 W HA 0.604 5.264 4.660 -0.001 0.000 0.335 199 W C -1.257 175.446 176.519 0.307 0.000 1.114 199 W CA -0.959 56.502 57.345 0.192 0.000 1.231 199 W CB 1.569 31.075 29.460 0.076 0.000 1.388 199 W HN 0.620 nan 8.180 nan 0.000 0.485 200 R N 6.157 126.550 120.500 -0.179 0.000 2.771 200 R HA 0.778 5.118 4.340 0.000 0.000 0.274 200 R C -1.748 174.120 176.300 -0.721 0.000 0.987 200 R CA -1.119 54.820 56.100 -0.269 0.000 0.908 200 R CB 2.351 32.650 30.300 -0.001 0.000 1.213 200 R HN 0.673 nan 8.270 nan 0.000 0.468 201 M N 2.267 121.583 119.600 -0.474 0.000 2.456 201 M HA 0.377 4.857 4.480 0.000 0.000 0.324 201 M C -1.454 174.824 176.300 -0.037 0.000 1.124 201 M CA -0.592 54.503 55.300 -0.342 0.000 0.959 201 M CB 2.170 34.635 32.600 -0.225 0.000 1.692 201 M HN 0.761 nan 8.290 nan 0.000 0.444 202 D N 4.440 124.830 120.400 -0.017 0.000 2.303 202 D HA 0.319 4.960 4.640 0.000 0.000 0.236 202 D C -0.185 176.062 176.300 -0.087 0.000 1.068 202 D CA -0.204 53.806 54.000 0.016 0.000 0.830 202 D CB 1.297 42.156 40.800 0.099 0.000 1.109 202 D HN 0.757 nan 8.370 nan 0.000 0.496 203 L N 2.757 123.879 121.223 -0.169 0.000 2.685 203 L HA 0.020 4.360 4.340 0.000 0.000 0.233 203 L C 1.533 178.365 176.870 -0.063 0.000 1.173 203 L CA 0.079 54.822 54.840 -0.162 0.000 0.961 203 L CB -0.446 41.423 42.059 -0.316 0.000 1.217 203 L HN 0.601 nan 8.230 nan 0.000 0.478 204 S N -0.992 114.653 115.700 -0.091 0.000 2.489 204 S HA -0.350 4.120 4.470 0.000 0.000 0.243 204 S C 0.286 174.851 174.600 -0.058 0.000 1.283 204 S CA 1.810 59.977 58.200 -0.054 0.000 1.635 204 S CB -1.417 61.782 63.200 -0.000 0.000 2.140 204 S HN 0.769 nan 8.310 nan 0.000 0.658 205 Q N -1.277 118.511 119.800 -0.021 0.000 2.575 205 Q HA 0.657 4.997 4.340 0.000 0.000 0.290 205 Q C -1.283 174.732 176.000 0.026 0.000 0.963 205 Q CA -0.866 54.918 55.803 -0.032 0.000 0.783 205 Q CB 0.765 29.481 28.738 -0.037 0.000 1.467 205 Q HN 0.113 nan 8.270 nan 0.000 0.402 206 T N 1.993 116.506 114.554 -0.068 0.000 2.888 206 T HA 0.246 4.596 4.350 0.000 0.000 0.301 206 T C -0.894 173.707 174.700 -0.165 0.000 1.001 206 T CA 0.436 62.490 62.100 -0.076 0.000 1.147 206 T CB -0.105 68.697 68.868 -0.109 0.000 0.931 206 T HN 0.388 nan 8.240 nan 0.000 0.541 207 H N 0.756 119.710 119.070 -0.193 0.000 2.855 207 H HA 0.596 5.152 4.556 0.000 0.000 0.363 207 H C -0.056 175.123 175.328 -0.247 0.000 1.185 207 H CA -0.996 54.934 56.048 -0.197 0.000 1.174 207 H CB 1.112 30.799 29.762 -0.126 0.000 1.857 207 H HN 0.412 nan 8.280 nan 0.000 0.565 208 R N 1.495 121.901 120.500 -0.158 0.000 2.215 208 R HA 0.429 4.769 4.340 0.000 0.000 0.337 208 R C -1.439 174.648 176.300 -0.354 0.000 1.010 208 R CA -0.470 55.432 56.100 -0.329 0.000 0.871 208 R CB 0.111 30.141 30.300 -0.451 0.000 1.134 208 R HN 0.355 nan 8.270 nan 0.000 0.477 209 V N 6.642 126.362 119.914 -0.324 0.000 2.432 209 V HA 0.175 4.295 4.120 0.000 0.000 0.271 209 V C 0.366 176.251 176.094 -0.349 0.000 1.046 209 V CA 0.073 62.245 62.300 -0.214 0.000 0.945 209 V CB 1.001 32.773 31.823 -0.085 0.000 0.992 209 V HN 0.817 nan 8.190 nan 0.000 0.471 210 F N 1.967 121.983 119.950 0.110 0.000 2.678 210 F HA 0.204 4.731 4.527 -0.000 0.000 0.291 210 F C 1.181 177.059 175.800 0.130 0.000 1.123 210 F CA 0.496 58.565 58.000 0.115 0.000 1.395 210 F CB 0.664 39.734 39.000 0.117 0.000 1.121 210 F HN 0.629 nan 8.300 nan 0.000 0.592 211 S N -0.845 115.037 115.700 0.304 0.000 2.565 211 S HA 0.661 5.131 4.470 0.000 0.000 0.274 211 S C -1.467 173.299 174.600 0.276 0.000 1.144 211 S CA -0.896 57.472 58.200 0.279 0.000 0.849 211 S CB 1.566 64.930 63.200 0.274 0.000 1.103 211 S HN -0.218 nan 8.310 nan 0.000 0.455 212 V N 1.897 121.974 119.914 0.272 0.000 2.588 212 V HA 0.657 4.777 4.120 0.000 0.000 0.304 212 V C -0.423 175.860 176.094 0.315 0.000 1.042 212 V CA -0.637 61.806 62.300 0.239 0.000 0.877 212 V CB 1.899 33.829 31.823 0.178 0.000 0.996 212 V HN 0.992 nan 8.190 nan 0.000 0.425 213 K N 3.288 123.837 120.400 0.249 0.000 2.323 213 K HA 0.778 5.098 4.320 0.000 0.000 0.259 213 K C -1.627 175.070 176.600 0.162 0.000 0.947 213 K CA -0.449 55.972 56.287 0.223 0.000 0.819 213 K CB 1.948 34.588 32.500 0.233 0.000 1.109 213 K HN 0.498 nan 8.250 nan 0.000 0.429 214 V N 3.185 123.213 119.914 0.190 0.000 2.448 214 V HA 0.323 4.443 4.120 0.000 0.000 0.295 214 V C -0.463 175.670 176.094 0.066 0.000 1.025 214 V CA -0.771 61.594 62.300 0.108 0.000 0.859 214 V CB 1.880 33.794 31.823 0.151 0.000 0.988 214 V HN 0.817 nan 8.190 nan 0.000 0.431 215 T N 4.264 118.821 114.554 0.006 0.000 2.749 215 T HA 0.344 4.694 4.350 0.000 0.000 0.287 215 T C -0.081 174.613 174.700 -0.010 0.000 0.970 215 T CA -0.314 61.788 62.100 0.003 0.000 0.980 215 T CB 0.909 69.773 68.868 -0.007 0.000 0.924 215 T HN 0.635 nan 8.240 nan 0.000 0.456 216 N N 1.839 120.545 118.700 0.009 0.000 2.495 216 N HA 0.292 5.032 4.740 0.000 0.000 0.280 216 N C 0.055 175.578 175.510 0.022 0.000 1.168 216 N CA -0.921 52.134 53.050 0.010 0.000 0.978 216 N CB 1.002 39.504 38.487 0.024 0.000 1.191 216 N HN 0.485 nan 8.380 nan 0.000 0.497 217 R N 0.143 120.662 120.500 0.032 0.000 2.738 217 R HA 0.004 4.344 4.340 0.000 0.000 0.268 217 R C 0.409 176.750 176.300 0.068 0.000 1.062 217 R CA -0.161 55.979 56.100 0.067 0.000 1.158 217 R CB 0.349 30.703 30.300 0.089 0.000 1.046 217 R HN 0.752 nan 8.270 nan 0.000 0.493 218 D N 0.032 120.481 120.400 0.083 0.000 2.363 218 D HA -0.041 4.599 4.640 0.000 0.000 0.226 218 D C -0.351 175.976 176.300 0.045 0.000 1.020 218 D CA 0.209 54.243 54.000 0.058 0.000 0.892 218 D CB 0.161 40.995 40.800 0.058 0.000 0.900 218 D HN 0.377 nan 8.370 nan 0.000 0.531 219 S N -2.055 113.695 115.700 0.083 0.000 2.625 219 S HA 0.513 4.983 4.470 0.000 0.000 0.271 219 S C -0.351 174.335 174.600 0.144 0.000 1.161 219 S CA -1.006 57.202 58.200 0.013 0.000 0.820 219 S CB 0.434 63.611 63.200 -0.038 0.000 1.137 219 S HN -0.002 nan 8.310 nan 0.000 0.470 220 F N 0.025 119.947 119.950 -0.046 0.000 3.090 220 F HA -0.200 4.327 4.527 -0.000 0.000 0.282 220 F C 1.022 176.790 175.800 -0.053 0.000 0.923 220 F CA 0.888 58.850 58.000 -0.063 0.000 0.977 220 F CB -2.360 36.573 39.000 -0.113 0.000 0.954 220 F HN 0.768 nan 8.300 nan 0.000 0.695 221 E N 0.121 120.359 120.200 0.063 0.000 2.204 221 E HA -0.168 4.182 4.350 0.000 0.000 0.195 221 E C 1.588 178.211 176.600 0.038 0.000 0.990 221 E CA 1.453 57.878 56.400 0.043 0.000 0.821 221 E CB -0.183 29.527 29.700 0.017 0.000 0.750 221 E HN 0.494 nan 8.360 nan 0.000 0.477 222 K N 0.607 121.029 120.400 0.038 0.000 2.486 222 K HA 0.084 4.404 4.320 0.000 0.000 0.194 222 K C 1.688 178.314 176.600 0.042 0.000 1.033 222 K CA 0.183 56.490 56.287 0.034 0.000 1.004 222 K CB 0.033 32.548 32.500 0.025 0.000 0.798 222 K HN 0.084 nan 8.250 nan 0.000 0.495 223 R N 0.261 120.794 120.500 0.054 0.000 2.189 223 R HA -0.056 4.284 4.340 0.000 0.000 0.223 223 R C 1.881 178.193 176.300 0.020 0.000 1.092 223 R CA 0.697 56.824 56.100 0.045 0.000 0.989 223 R CB -0.115 30.210 30.300 0.040 0.000 0.876 223 R HN 0.076 nan 8.270 nan 0.000 0.457 224 I N 1.219 121.797 120.570 0.014 0.000 3.251 224 I HA -0.043 4.127 4.170 0.000 0.000 0.277 224 I C -0.395 175.730 176.117 0.014 0.000 1.268 224 I CA 0.118 61.421 61.300 0.005 0.000 1.449 224 I CB -0.171 37.831 38.000 0.003 0.000 1.083 224 I HN -0.022 nan 8.210 nan 0.000 0.464 225 N N 1.937 120.650 118.700 0.022 0.000 2.357 225 N HA 0.171 4.911 4.740 0.000 0.000 0.257 225 N C 1.224 176.744 175.510 0.017 0.000 1.250 225 N CA 1.210 54.275 53.050 0.024 0.000 0.862 225 N CB 0.151 38.653 38.487 0.025 0.000 1.066 225 N HN 0.401 nan 8.380 nan 0.000 0.468 226 G N -0.197 108.612 108.800 0.015 0.000 2.179 226 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 226 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 226 G C 0.320 175.219 174.900 -0.001 0.000 0.977 226 G CA 0.262 45.367 45.100 0.009 0.000 0.641 226 G HN 0.937 nan 8.290 nan 0.000 0.533 227 A N -0.138 122.676 122.820 -0.010 0.000 2.445 227 A HA 0.579 4.899 4.320 0.000 0.000 0.242 227 A C 0.410 177.964 177.584 -0.050 0.000 1.075 227 A CA 0.518 52.544 52.037 -0.018 0.000 0.777 227 A CB 0.292 19.277 19.000 -0.025 0.000 1.013 227 A HN 0.533 nan 8.150 nan 0.000 0.493 228 E N 0.928 121.110 120.200 -0.030 0.000 2.171 228 E HA 0.481 4.831 4.350 0.000 0.000 0.271 228 E C -1.130 175.439 176.600 -0.050 0.000 0.916 228 E CA -0.331 56.040 56.400 -0.048 0.000 0.774 228 E CB 1.856 31.548 29.700 -0.013 0.000 1.128 228 E HN 0.572 nan 8.360 nan 0.000 0.403 229 I N 3.309 123.818 120.570 -0.102 0.000 2.321 229 I HA 0.359 4.529 4.170 0.000 0.000 0.291 229 I C 0.091 176.193 176.117 -0.026 0.000 0.998 229 I CA -0.419 60.836 61.300 -0.074 0.000 1.227 229 I CB 0.861 38.760 38.000 -0.167 0.000 1.368 229 I HN 0.303 nan 8.210 nan 0.000 0.466 230 R N 6.335 126.845 120.500 0.017 0.000 2.807 230 R HA 0.807 5.147 4.340 0.000 0.000 0.276 230 R C -1.216 175.106 176.300 0.037 0.000 0.979 230 R CA -0.858 55.254 56.100 0.020 0.000 0.928 230 R CB 2.832 33.143 30.300 0.018 0.000 1.191 230 R HN 0.506 nan 8.270 nan 0.000 0.471 231 I N 0.933 121.521 120.570 0.029 0.000 2.548 231 I HA 0.593 4.763 4.170 0.000 0.000 0.287 231 I C -0.105 176.032 176.117 0.033 0.000 1.103 231 I CA -0.440 60.880 61.300 0.034 0.000 1.049 231 I CB 2.343 40.349 38.000 0.010 0.000 1.232 231 I HN 0.831 nan 8.210 nan 0.000 0.429 232 G N 3.566 112.406 108.800 0.067 0.000 2.554 232 G HA2 0.302 4.262 3.960 0.000 0.000 0.306 232 G HA3 0.302 4.262 3.960 0.000 0.000 0.306 232 G C -0.875 174.107 174.900 0.136 0.000 1.320 232 G CA -0.299 44.842 45.100 0.069 0.000 0.800 232 G HN 0.421 nan 8.290 nan 0.000 0.481 233 D N -0.361 120.115 120.400 0.126 0.000 2.449 233 D HA 0.145 4.785 4.640 0.000 0.000 0.210 233 D C 1.451 177.911 176.300 0.266 0.000 1.094 233 D CA 0.618 54.723 54.000 0.175 0.000 0.846 233 D CB 0.940 41.776 40.800 0.060 0.000 1.003 233 D HN 0.449 nan 8.370 nan 0.000 0.504 234 S N 0.115 115.900 115.700 0.142 0.000 2.616 234 S HA 0.367 4.837 4.470 0.000 0.000 0.277 234 S C 0.587 175.135 174.600 -0.087 0.000 1.234 234 S CA -0.609 57.623 58.200 0.053 0.000 1.028 234 S CB 1.499 64.709 63.200 0.017 0.000 0.988 234 S HN 0.063 nan 8.310 nan 0.000 0.522 235 L N 1.294 122.415 121.223 -0.171 0.000 2.741 235 L HA 0.300 4.640 4.340 0.000 0.000 0.237 235 L C -0.276 176.428 176.870 -0.276 0.000 1.178 235 L CA -0.283 54.352 54.840 -0.342 0.000 0.973 235 L CB -0.179 41.673 42.059 -0.345 0.000 1.255 235 L HN 0.649 nan 8.230 nan 0.000 0.498 236 D N 1.559 121.840 120.400 -0.197 0.000 2.425 236 D HA -0.065 4.575 4.640 0.000 0.000 0.247 236 D C 0.790 176.861 176.300 -0.383 0.000 1.147 236 D CA 0.479 54.356 54.000 -0.204 0.000 0.879 236 D CB 0.543 41.294 40.800 -0.081 0.000 1.179 236 D HN 0.188 nan 8.370 nan 0.000 0.456 237 N N 2.826 121.267 118.700 -0.431 0.000 2.735 237 N HA -0.273 4.467 4.740 0.000 0.000 0.248 237 N C -0.609 174.543 175.510 -0.596 0.000 1.083 237 N CA 0.323 53.033 53.050 -0.566 0.000 0.703 237 N CB -0.669 37.176 38.487 -1.070 0.000 1.005 237 N HN 0.467 nan 8.380 nan 0.000 0.550 238 N N -1.979 116.382 118.700 -0.564 0.000 2.800 238 N HA -0.211 4.529 4.740 0.000 0.000 0.250 238 N C 0.941 175.966 175.510 -0.809 0.000 1.078 238 N CA 1.825 54.382 53.050 -0.822 0.000 0.804 238 N CB -1.618 36.000 38.487 -1.449 0.000 1.135 238 N HN 0.990 nan 8.380 nan 0.000 0.565 239 G N -0.336 108.130 108.800 -0.556 0.000 2.176 239 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 239 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 239 G C 0.523 175.253 174.900 -0.282 0.000 0.979 239 G CA 0.375 45.230 45.100 -0.409 0.000 0.641 239 G HN 0.442 nan 8.290 nan 0.000 0.530 240 N N 0.247 118.737 118.700 -0.350 0.000 2.434 240 N HA 0.089 4.829 4.740 0.000 0.000 0.196 240 N C 0.954 176.485 175.510 0.034 0.000 1.183 240 N CA 0.524 53.465 53.050 -0.182 0.000 0.849 240 N CB -0.068 38.272 38.487 -0.246 0.000 0.992 240 N HN 0.473 nan 8.380 nan 0.000 0.460 241 H N -0.348 118.644 119.070 -0.131 0.000 2.705 241 H HA 0.252 4.808 4.556 0.000 0.000 0.269 241 H C 0.181 175.472 175.328 -0.061 0.000 0.998 241 H CA -0.363 55.633 56.048 -0.087 0.000 1.193 241 H CB 0.286 29.994 29.762 -0.089 0.000 1.485 241 H HN 0.087 nan 8.280 nan 0.000 0.521 242 N N 1.999 120.734 118.700 0.060 0.000 2.453 242 N HA 0.046 4.786 4.740 0.000 0.000 0.253 242 N C -2.413 173.106 175.510 0.017 0.000 1.252 242 N CA -1.197 51.872 53.050 0.032 0.000 0.917 242 N CB 0.156 38.663 38.487 0.032 0.000 1.117 242 N HN 0.001 nan 8.380 nan 0.000 0.442 243 P HA -0.061 nan 4.420 nan 0.000 0.260 243 P C 0.067 177.368 177.300 0.002 0.000 1.172 243 P CA 0.455 63.555 63.100 -0.000 0.000 0.760 243 P CB 0.408 32.107 31.700 -0.001 0.000 0.773 244 R N 3.418 123.917 120.500 -0.002 0.000 2.389 244 R HA 0.074 4.414 4.340 0.000 0.000 0.295 244 R C 1.166 177.465 176.300 -0.001 0.000 1.075 244 R CA -0.076 56.021 56.100 -0.005 0.000 1.005 244 R CB 0.101 30.396 30.300 -0.008 0.000 0.987 244 R HN 0.620 nan 8.270 nan 0.000 0.452 245 c N 3.200 121.796 118.600 -0.006 0.000 2.524 245 c HA 0.512 5.082 4.570 0.000 0.000 0.284 245 c C 0.474 174.573 174.090 0.014 0.000 1.346 245 c CA 0.766 57.102 56.329 0.011 0.000 1.739 245 c CB -0.317 42.203 42.510 0.017 0.000 2.119 245 c HN 0.815 nan 8.230 nan 0.000 0.501 246 A N -0.421 122.374 122.820 -0.042 0.000 2.590 246 A HA 0.579 4.899 4.320 0.000 0.000 0.294 246 A C -1.519 175.982 177.584 -0.138 0.000 1.046 246 A CA -0.244 51.760 52.037 -0.054 0.000 0.684 246 A CB 0.548 19.538 19.000 -0.016 0.000 1.279 246 A HN 0.320 nan 8.150 nan 0.000 0.415 247 V N 1.906 121.774 119.914 -0.077 0.000 2.472 247 V HA 0.416 4.536 4.120 0.000 0.000 0.290 247 V C -0.105 175.939 176.094 -0.082 0.000 1.037 247 V CA -0.275 61.979 62.300 -0.077 0.000 0.908 247 V CB 1.496 33.310 31.823 -0.015 0.000 0.985 247 V HN 0.645 nan 8.190 nan 0.000 0.454 248 I N 4.235 124.733 120.570 -0.120 0.000 2.291 248 I HA 0.150 4.320 4.170 0.000 0.000 0.292 248 I C 1.454 177.600 176.117 0.049 0.000 1.064 248 I CA 0.037 61.317 61.300 -0.032 0.000 1.269 248 I CB 1.184 39.132 38.000 -0.088 0.000 1.418 248 I HN 0.686 nan 8.210 nan 0.000 0.485 249 T N 3.264 117.878 114.554 0.100 0.000 2.737 249 T HA -0.060 4.290 4.350 0.000 0.000 0.265 249 T C 0.694 175.433 174.700 0.065 0.000 1.038 249 T CA 1.312 63.455 62.100 0.072 0.000 1.144 249 T CB 0.003 68.917 68.868 0.077 0.000 0.866 249 T HN 0.789 nan 8.240 nan 0.000 0.434 250 S N -0.749 115.004 115.700 0.089 0.000 2.645 250 S HA 0.569 5.039 4.470 0.000 0.000 0.268 250 S C -2.125 172.529 174.600 0.089 0.000 1.110 250 S CA -1.200 57.042 58.200 0.070 0.000 0.823 250 S CB 0.694 63.921 63.200 0.046 0.000 1.091 250 S HN 0.206 nan 8.310 nan 0.000 0.466 251 I N 1.154 121.764 120.570 0.067 0.000 2.586 251 I HA 0.396 4.566 4.170 0.000 0.000 0.288 251 I C -2.833 173.304 176.117 0.033 0.000 1.147 251 I CA -2.090 59.246 61.300 0.060 0.000 1.047 251 I CB 2.564 40.614 38.000 0.083 0.000 1.244 251 I HN 0.443 nan 8.210 nan 0.000 0.429 252 P HA 0.007 nan 4.420 nan 0.000 0.266 252 P C -0.186 177.121 177.300 0.011 0.000 1.193 252 P CA -0.119 62.987 63.100 0.009 0.000 0.770 252 P CB 0.537 32.238 31.700 0.002 0.000 0.836 253 A N 3.146 125.969 122.820 0.006 0.000 2.580 253 A HA 0.337 4.657 4.320 0.000 0.000 0.244 253 A C 1.581 179.173 177.584 0.013 0.000 1.045 253 A CA 0.699 52.741 52.037 0.009 0.000 0.761 253 A CB -1.479 17.520 19.000 -0.003 0.000 0.962 253 A HN 0.927 nan 8.150 nan 0.000 0.512 254 G N 0.898 109.711 108.800 0.022 0.000 2.233 254 G HA2 0.124 4.084 3.960 0.000 0.000 0.270 254 G HA3 0.124 4.084 3.960 0.000 0.000 0.270 254 G C 0.477 175.385 174.900 0.013 0.000 1.011 254 G CA 0.821 45.934 45.100 0.021 0.000 0.762 254 G HN 2.207 nan 8.290 nan 0.000 0.511 255 A N -0.668 122.159 122.820 0.012 0.000 2.306 255 A HA 0.873 5.193 4.320 0.000 0.000 0.330 255 A C 0.342 177.931 177.584 0.009 0.000 1.146 255 A CA 0.264 52.304 52.037 0.006 0.000 0.827 255 A CB 1.366 20.366 19.000 0.001 0.000 1.178 255 A HN 0.936 nan 8.150 nan 0.000 0.490 256 S N 0.897 116.597 115.700 0.000 0.000 2.596 256 S HA 0.631 5.101 4.470 0.000 0.000 0.318 256 S C -0.269 174.315 174.600 -0.028 0.000 1.097 256 S CA -0.473 57.729 58.200 0.005 0.000 1.080 256 S CB 1.268 64.474 63.200 0.011 0.000 0.991 256 S HN 0.977 nan 8.310 nan 0.000 0.471 257 T N 0.040 114.567 114.554 -0.044 0.000 2.829 257 T HA 0.601 4.951 4.350 0.000 0.000 0.280 257 T C -0.741 173.782 174.700 -0.296 0.000 0.999 257 T CA -0.882 61.097 62.100 -0.201 0.000 0.983 257 T CB 1.744 70.437 68.868 -0.293 0.000 0.968 257 T HN 0.546 nan 8.240 nan 0.000 0.446 258 E N 1.995 121.993 120.200 -0.336 0.000 2.175 258 E HA 0.494 4.844 4.350 0.000 0.000 0.278 258 E C -1.431 174.935 176.600 -0.390 0.000 0.969 258 E CA -0.901 55.377 56.400 -0.204 0.000 0.796 258 E CB 0.712 30.377 29.700 -0.057 0.000 1.104 258 E HN 0.585 nan 8.360 nan 0.000 0.395 259 F N 2.809 122.799 119.950 0.067 0.000 2.427 259 F HA 0.254 4.781 4.527 -0.000 0.000 0.346 259 F C 0.327 176.175 175.800 0.081 0.000 1.120 259 F CA -0.974 57.064 58.000 0.062 0.000 1.033 259 F CB 1.519 40.552 39.000 0.055 0.000 1.126 259 F HN 0.240 nan 8.300 nan 0.000 0.462 260 Q N 2.204 122.129 119.800 0.208 0.000 2.288 260 Q HA 0.204 4.544 4.340 0.000 0.000 0.258 260 Q C 0.192 176.299 176.000 0.179 0.000 0.957 260 Q CA -0.012 55.898 55.803 0.179 0.000 0.919 260 Q CB 1.563 30.378 28.738 0.130 0.000 1.185 260 Q HN 0.845 nan 8.270 nan 0.000 0.408 261 c N 1.721 120.422 118.600 0.168 0.000 3.065 261 c HA 0.136 4.706 4.570 0.000 0.000 0.285 261 c C 0.923 175.066 174.090 0.088 0.000 1.257 261 c CA -0.373 56.021 56.329 0.109 0.000 1.691 261 c CB -0.672 41.878 42.510 0.066 0.000 2.089 261 c HN 0.910 nan 8.230 nan 0.000 0.630 262 N N 0.219 119.018 118.700 0.166 0.000 1.870 262 N HA -0.187 4.553 4.740 0.000 0.000 0.135 262 N C 0.435 175.944 175.510 -0.002 0.000 0.856 262 N CA 1.398 54.583 53.050 0.225 0.000 0.877 262 N CB -1.342 37.241 38.487 0.159 0.000 0.915 262 N HN 0.511 nan 8.380 nan 0.000 0.658 263 G N 1.026 109.826 108.800 -0.001 0.000 2.821 263 G HA2 0.413 4.373 3.960 0.000 0.000 0.289 263 G HA3 0.413 4.373 3.960 0.000 0.000 0.289 263 G C 0.093 174.874 174.900 -0.198 0.000 0.771 263 G CA 0.030 44.989 45.100 -0.234 0.000 1.908 263 G HN 0.248 nan 8.290 nan 0.000 0.539 264 M N 2.299 121.747 119.600 -0.253 0.000 2.101 264 M HA 0.209 4.689 4.480 0.000 0.000 0.340 264 M C -0.968 175.235 176.300 -0.162 0.000 1.057 264 M CA -0.736 54.477 55.300 -0.145 0.000 0.984 264 M CB 1.693 34.246 32.600 -0.080 0.000 1.560 264 M HN 0.190 nan 8.290 nan 0.000 0.435 265 D N 2.640 122.963 120.400 -0.128 0.000 2.264 265 D HA 0.670 5.310 4.640 0.000 0.000 0.250 265 D C 0.059 176.316 176.300 -0.072 0.000 1.113 265 D CA 0.353 54.277 54.000 -0.126 0.000 0.871 265 D CB 1.796 42.519 40.800 -0.129 0.000 1.167 265 D HN 0.832 nan 8.370 nan 0.000 0.447 266 G N 0.608 109.368 108.800 -0.067 0.000 2.519 266 G HA2 0.215 4.175 3.960 0.000 0.000 0.292 266 G HA3 0.215 4.175 3.960 0.000 0.000 0.292 266 G C 0.009 174.868 174.900 -0.068 0.000 1.507 266 G CA -0.735 44.341 45.100 -0.040 0.000 0.806 266 G HN 0.360 nan 8.290 nan 0.000 0.523 267 R N -0.861 119.544 120.500 -0.157 0.000 2.254 267 R HA 0.301 4.641 4.340 0.000 0.000 0.193 267 R C -0.540 175.478 176.300 -0.471 0.000 0.929 267 R CA 0.276 56.169 56.100 -0.344 0.000 1.038 267 R CB 0.239 30.191 30.300 -0.581 0.000 1.009 267 R HN 0.495 nan 8.270 nan 0.000 0.512 268 Y N -0.296 119.985 120.300 -0.032 0.000 2.468 268 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 268 Y C -0.584 175.295 175.900 -0.035 0.000 1.021 268 Y CA -1.229 56.841 58.100 -0.050 0.000 1.079 268 Y CB 2.436 40.858 38.460 -0.062 0.000 1.226 268 Y HN -0.354 nan 8.280 nan 0.000 0.460 269 V N 3.361 123.363 119.914 0.146 0.000 2.407 269 V HA 0.324 4.444 4.120 0.000 0.000 0.291 269 V C -0.646 175.546 176.094 0.164 0.000 1.018 269 V CA -0.955 61.423 62.300 0.129 0.000 0.842 269 V CB 1.249 33.155 31.823 0.137 0.000 0.996 269 V HN 0.800 nan 8.190 nan 0.000 0.426 270 N N 4.324 123.112 118.700 0.148 0.000 2.370 270 N HA 0.679 5.419 4.740 0.000 0.000 0.303 270 N C -1.254 174.384 175.510 0.213 0.000 1.103 270 N CA -0.514 52.641 53.050 0.174 0.000 0.848 270 N CB 2.768 41.288 38.487 0.054 0.000 1.235 270 N HN 0.499 nan 8.380 nan 0.000 0.496 271 I N 2.241 122.997 120.570 0.311 0.000 2.468 271 I HA 0.300 4.470 4.170 0.000 0.000 0.285 271 I C -0.732 175.531 176.117 0.244 0.000 1.039 271 I CA -0.813 60.620 61.300 0.223 0.000 1.074 271 I CB 1.785 39.907 38.000 0.204 0.000 1.228 271 I HN 0.055 nan 8.210 nan 0.000 0.436 272 V N 5.707 125.714 119.914 0.156 0.000 2.735 272 V HA 0.557 4.677 4.120 0.000 0.000 0.310 272 V C -0.276 175.877 176.094 0.098 0.000 1.061 272 V CA -0.711 61.691 62.300 0.170 0.000 0.913 272 V CB 2.593 34.496 31.823 0.133 0.000 1.005 272 V HN 0.471 nan 8.190 nan 0.000 0.428 273 I N 5.776 126.405 120.570 0.097 0.000 2.371 273 I HA 0.404 4.574 4.170 0.000 0.000 0.282 273 I C -2.336 173.812 176.117 0.053 0.000 1.031 273 I CA -1.587 59.746 61.300 0.054 0.000 1.180 273 I CB 2.128 40.151 38.000 0.038 0.000 1.336 273 I HN 0.492 nan 8.210 nan 0.000 0.467 274 P HA 0.332 nan 4.420 nan 0.000 0.283 274 P C 0.589 177.902 177.300 0.023 0.000 1.271 274 P CA -0.080 63.042 63.100 0.036 0.000 0.841 274 P CB 1.932 33.652 31.700 0.034 0.000 1.122 275 G N 0.488 109.300 108.800 0.020 0.000 2.225 275 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 275 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 275 G C 0.183 175.087 174.900 0.006 0.000 0.988 275 G CA 0.535 45.642 45.100 0.012 0.000 0.625 275 G HN 0.980 nan 8.290 nan 0.000 0.527 276 R N -0.632 119.870 120.500 0.003 0.000 2.741 276 R HA 0.620 4.960 4.340 0.000 0.000 0.274 276 R C -1.291 174.996 176.300 -0.023 0.000 1.029 276 R CA -1.005 55.090 56.100 -0.009 0.000 0.880 276 R CB 0.725 31.020 30.300 -0.008 0.000 1.264 276 R HN 0.163 nan 8.270 nan 0.000 0.465 277 E N 0.996 121.170 120.200 -0.045 0.000 2.289 277 E HA 0.240 4.590 4.350 0.000 0.000 0.278 277 E C -0.618 175.913 176.600 -0.115 0.000 1.032 277 E CA -0.395 55.953 56.400 -0.087 0.000 0.854 277 E CB 1.139 30.775 29.700 -0.107 0.000 1.046 277 E HN 0.305 nan 8.360 nan 0.000 0.409 278 E N 1.507 121.615 120.200 -0.153 0.000 2.437 278 E HA 0.257 4.607 4.350 0.000 0.000 0.280 278 E C -1.609 174.864 176.600 -0.211 0.000 1.044 278 E CA -0.777 55.536 56.400 -0.146 0.000 0.826 278 E CB 1.310 30.986 29.700 -0.040 0.000 1.358 278 E HN 0.367 nan 8.360 nan 0.000 0.459 279 Y N 0.838 121.079 120.300 -0.098 0.000 2.335 279 Y HA 0.361 4.912 4.550 0.000 0.000 0.339 279 Y C 0.280 176.076 175.900 -0.174 0.000 0.987 279 Y CA -0.853 57.162 58.100 -0.141 0.000 1.140 279 Y CB 1.174 39.497 38.460 -0.229 0.000 1.173 279 Y HN 0.170 nan 8.280 nan 0.000 0.486 280 L N 4.493 125.724 121.223 0.013 0.000 2.261 280 L HA 0.513 4.853 4.340 0.000 0.000 0.289 280 L C -0.445 176.359 176.870 -0.109 0.000 1.059 280 L CA 0.218 55.039 54.840 -0.032 0.000 0.816 280 L CB 0.516 42.588 42.059 0.021 0.000 1.191 280 L HN 0.546 nan 8.230 nan 0.000 0.431 281 T N 6.669 121.115 114.554 -0.181 0.000 2.812 281 T HA 0.659 5.009 4.350 0.000 0.000 0.282 281 T C -0.637 173.972 174.700 -0.152 0.000 0.990 281 T CA -0.289 61.685 62.100 -0.211 0.000 0.960 281 T CB 0.979 69.638 68.868 -0.349 0.000 0.948 281 T HN 0.437 nan 8.240 nan 0.000 0.438 282 L N 2.144 123.264 121.223 -0.172 0.000 2.406 282 L HA 0.417 4.757 4.340 0.000 0.000 0.272 282 L C 0.479 177.248 176.870 -0.168 0.000 0.980 282 L CA -0.829 53.868 54.840 -0.237 0.000 0.831 282 L CB 1.653 43.407 42.059 -0.508 0.000 1.253 282 L HN 0.748 nan 8.230 nan 0.000 0.406 283 c N 1.057 119.595 118.600 -0.104 0.000 2.696 283 c HA 0.264 4.834 4.570 0.000 0.000 0.264 283 c C 0.639 174.679 174.090 -0.084 0.000 1.288 283 c CA 0.192 56.487 56.329 -0.057 0.000 1.717 283 c CB -0.943 41.563 42.510 -0.007 0.000 1.893 283 c HN 0.857 nan 8.230 nan 0.000 0.577 284 E N -0.868 119.253 120.200 -0.131 0.000 2.935 284 E HA 0.347 4.697 4.350 0.000 0.000 0.321 284 E C -1.792 174.722 176.600 -0.143 0.000 1.070 284 E CA 0.013 56.341 56.400 -0.120 0.000 0.882 284 E CB 0.664 30.330 29.700 -0.056 0.000 1.224 284 E HN -0.109 nan 8.360 nan 0.000 0.445 285 V N 4.162 123.981 119.914 -0.159 0.000 2.443 285 V HA 0.512 4.632 4.120 0.000 0.000 0.293 285 V C -0.478 175.593 176.094 -0.038 0.000 1.021 285 V CA -0.699 61.527 62.300 -0.124 0.000 0.848 285 V CB 1.698 33.357 31.823 -0.274 0.000 0.998 285 V HN 0.591 nan 8.190 nan 0.000 0.424 286 E N 3.350 123.536 120.200 -0.024 0.000 2.183 286 E HA 0.725 5.075 4.350 0.000 0.000 0.271 286 E C -1.340 175.138 176.600 -0.203 0.000 0.919 286 E CA -0.725 55.601 56.400 -0.123 0.000 0.781 286 E CB 2.874 32.556 29.700 -0.030 0.000 1.140 286 E HN 0.420 nan 8.360 nan 0.000 0.402 287 V N 3.401 123.064 119.914 -0.417 0.000 2.531 287 V HA 0.359 4.479 4.120 0.000 0.000 0.301 287 V C -1.322 174.428 176.094 -0.573 0.000 1.034 287 V CA -0.832 61.276 62.300 -0.319 0.000 0.865 287 V CB 0.764 32.499 31.823 -0.147 0.000 0.995 287 V HN 0.590 nan 8.190 nan 0.000 0.424 288 Y N 2.478 122.831 120.300 0.087 0.000 2.409 288 Y HA 0.898 5.448 4.550 -0.000 0.000 0.343 288 Y C 0.683 176.698 175.900 0.192 0.000 0.973 288 Y CA -0.080 58.089 58.100 0.116 0.000 1.064 288 Y CB 2.505 41.032 38.460 0.111 0.000 1.207 288 Y HN 0.885 nan 8.280 nan 0.000 0.452 289 G N 0.199 109.212 108.800 0.354 0.000 2.364 289 G HA2 0.412 4.372 3.960 0.000 0.000 0.286 289 G HA3 0.412 4.372 3.960 0.000 0.000 0.286 289 G C -1.584 173.551 174.900 0.391 0.000 1.241 289 G CA -0.918 44.458 45.100 0.459 0.000 0.887 289 G HN 0.422 nan 8.290 nan 0.000 0.484 290 S N -1.166 114.758 115.700 0.374 0.000 2.578 290 S HA 0.680 5.150 4.470 0.000 0.000 0.301 290 S C -0.197 174.495 174.600 0.153 0.000 1.091 290 S CA -0.470 57.915 58.200 0.308 0.000 1.032 290 S CB 1.835 65.333 63.200 0.497 0.000 1.064 290 S HN 0.704 nan 8.310 nan 0.000 0.508 291 V N 3.452 123.426 119.914 0.100 0.000 2.432 291 V HA 0.316 4.436 4.120 0.000 0.000 0.275 291 V C -0.260 175.757 176.094 -0.129 0.000 1.043 291 V CA -0.497 61.734 62.300 -0.115 0.000 0.925 291 V CB 0.706 32.507 31.823 -0.036 0.000 0.985 291 V HN 0.662 nan 8.190 nan 0.000 0.466 292 L N 5.057 126.081 121.223 -0.331 0.000 2.281 292 L HA 0.410 4.750 4.340 0.000 0.000 0.285 292 L C 0.372 177.215 176.870 -0.045 0.000 1.074 292 L CA -0.413 54.235 54.840 -0.320 0.000 0.817 292 L CB 0.676 42.184 42.059 -0.919 0.000 1.168 292 L HN 0.599 nan 8.230 nan 0.000 0.434 293 D N 0.000 120.517 120.400 0.195 0.000 6.856 293 D HA 0.000 4.640 4.640 0.000 0.000 0.175 293 D CA 0.000 54.140 54.000 0.233 0.000 0.868 293 D CB 0.000 40.957 40.800 0.262 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683