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 3ewe_1_C DATA FIRST_RESID 12 DATA SEQUENCE VHDVVYDFYG RHVATCSSDQ HIKVFKLDKD TSNWELSDSW RAHDSSIVAI DATA SEQUENCE DWASPEYGRI IASASYDKTV KLWEEXXXXX XXXXXXWNKL CTLNDSKGSL DATA SEQUENCE YSVKFAPAHL GLKLACLGND GILRLYDALE PSDLRSWTLT SEMKVXXXXX DATA SEQUENCE XXXXXSDFCL SWCPSXXXPE KLAVSALEQA IIYQRXXXXX LHVAAKLPGH DATA SEQUENCE KSLIRSISWA PSXXXXYQLI ATGCKDGRIR IFKITEXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXN LQVELLSXXX XXXGEVWSVS DATA SEQUENCE WNLTGTILSS AGDDGKVRLW KATYSNEFKC MSVITAQ 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 175.766 176.094 -0.547 0.000 1.182 12 V CA 0.000 62.016 62.300 -0.473 0.000 1.235 12 V CB 0.000 31.660 31.823 -0.271 0.000 1.184 13 H N 1.216 120.216 119.070 -0.117 0.000 2.893 13 H HA 0.670 5.226 4.556 0.001 0.000 0.270 13 H C 0.026 175.314 175.328 -0.067 0.000 1.095 13 H CA 0.295 56.279 56.048 -0.107 0.000 1.186 13 H CB 1.015 30.703 29.762 -0.124 0.000 1.562 13 H HN 0.731 nan 8.280 nan 0.000 0.536 14 D N -0.255 120.153 120.400 0.014 0.000 2.685 14 D HA 0.349 4.989 4.640 0.001 0.000 0.236 14 D C -1.583 174.729 176.300 0.021 0.000 1.233 14 D CA -0.468 53.552 54.000 0.033 0.000 0.760 14 D CB 2.090 42.922 40.800 0.053 0.000 1.410 14 D HN -0.133 nan 8.370 nan 0.000 0.439 15 V N 1.749 121.700 119.914 0.062 0.000 2.752 15 V HA 0.623 4.743 4.120 0.001 0.000 0.302 15 V C -0.370 175.838 176.094 0.190 0.000 1.133 15 V CA -0.590 61.760 62.300 0.083 0.000 0.919 15 V CB 1.757 33.584 31.823 0.007 0.000 1.026 15 V HN 0.527 nan 8.190 nan 0.000 0.429 16 V N 3.272 123.358 119.914 0.287 0.000 3.164 16 V HA 0.684 4.805 4.120 0.001 0.000 0.313 16 V C -1.455 174.884 176.094 0.409 0.000 1.188 16 V CA -1.045 61.514 62.300 0.432 0.000 1.058 16 V CB 2.399 34.538 31.823 0.528 0.000 1.110 16 V HN 0.691 nan 8.190 nan 0.000 0.453 17 Y N 0.375 120.705 120.300 0.051 0.000 2.570 17 Y HA 0.564 5.115 4.550 0.001 0.000 0.345 17 Y C 0.046 175.559 175.900 -0.645 0.000 1.014 17 Y CA -1.267 56.699 58.100 -0.225 0.000 1.063 17 Y CB 1.437 39.843 38.460 -0.090 0.000 1.272 17 Y HN 0.869 nan 8.280 nan 0.000 0.477 18 D N -0.084 119.905 120.400 -0.685 0.000 2.478 18 D HA -0.016 4.625 4.640 0.001 0.000 0.269 18 D C 0.902 177.151 176.300 -0.084 0.000 1.232 18 D CA -0.425 53.222 54.000 -0.588 0.000 1.059 18 D CB 0.152 40.606 40.800 -0.576 0.000 1.104 18 D HN 0.511 nan 8.370 nan 0.000 0.566 19 F N -0.708 119.171 119.950 -0.117 0.000 2.269 19 F HA -0.130 4.398 4.527 0.001 0.000 0.301 19 F C 1.322 176.957 175.800 -0.276 0.000 1.082 19 F CA 1.157 59.035 58.000 -0.203 0.000 1.360 19 F CB -0.008 38.796 39.000 -0.326 0.000 1.041 19 F HN 0.253 nan 8.300 nan 0.000 0.512 20 Y N -0.660 119.642 120.300 0.003 0.000 2.396 20 Y HA 0.314 4.864 4.550 0.001 0.000 0.292 20 Y C 2.093 177.957 175.900 -0.061 0.000 1.128 20 Y CA 0.691 58.757 58.100 -0.055 0.000 1.194 20 Y CB -0.097 38.371 38.460 0.013 0.000 1.124 20 Y HN 0.016 nan 8.280 nan 0.000 0.543 21 G N -0.383 108.493 108.800 0.126 0.000 2.183 21 G HA2 -0.226 3.734 3.960 0.001 0.000 0.168 21 G HA3 -0.226 3.734 3.960 0.001 0.000 0.168 21 G C 1.047 176.020 174.900 0.122 0.000 1.008 21 G CA 0.294 45.522 45.100 0.214 0.000 0.677 21 G HN 0.274 nan 8.290 nan 0.000 0.498 22 R N -0.236 120.235 120.500 -0.049 0.000 2.052 22 R HA 0.137 4.478 4.340 0.001 0.000 0.224 22 R C 1.089 177.363 176.300 -0.044 0.000 1.149 22 R CA 0.841 56.852 56.100 -0.149 0.000 0.962 22 R CB -0.101 29.970 30.300 -0.382 0.000 0.856 22 R HN 0.471 nan 8.270 nan 0.000 0.433 23 H N -0.787 118.289 119.070 0.011 0.000 2.509 23 H HA 0.403 4.960 4.556 0.001 0.000 0.359 23 H C -0.837 174.405 175.328 -0.143 0.000 1.253 23 H CA -0.460 55.615 56.048 0.046 0.000 1.373 23 H CB 1.464 31.279 29.762 0.087 0.000 1.555 23 H HN 0.051 nan 8.280 nan 0.000 0.586 24 V N 0.161 120.210 119.914 0.225 0.000 2.697 24 V HA 0.557 4.677 4.120 0.001 0.000 0.296 24 V C -1.009 175.327 176.094 0.403 0.000 1.140 24 V CA -0.602 61.736 62.300 0.065 0.000 0.921 24 V CB 0.925 32.503 31.823 -0.407 0.000 1.036 24 V HN 1.067 nan 8.190 nan 0.000 0.438 25 A N 4.717 127.898 122.820 0.603 0.000 2.331 25 A HA 0.877 5.197 4.320 0.001 0.000 0.283 25 A C 0.336 178.041 177.584 0.202 0.000 1.142 25 A CA 0.232 52.494 52.037 0.375 0.000 0.812 25 A CB 0.936 20.014 19.000 0.129 0.000 1.074 25 A HN 1.760 nan 8.150 nan 0.000 0.497 26 T N -0.581 114.067 114.554 0.157 0.000 2.949 26 T HA 0.426 4.777 4.350 0.001 0.000 0.300 26 T C -0.360 174.350 174.700 0.017 0.000 0.988 26 T CA -0.430 61.718 62.100 0.080 0.000 0.993 26 T CB 0.035 68.962 68.868 0.098 0.000 0.984 26 T HN 1.400 nan 8.240 nan 0.000 0.442 27 C N 3.519 122.790 119.300 -0.048 0.000 2.192 27 C HA 0.720 5.180 4.460 0.001 0.000 0.337 27 C C 1.022 175.955 174.990 -0.095 0.000 1.103 27 C CA -0.719 58.245 59.018 -0.091 0.000 1.581 27 C CB -1.865 25.807 27.740 -0.114 0.000 2.070 27 C HN 0.898 nan 8.230 nan 0.000 0.485 28 S N 3.090 118.745 115.700 -0.074 0.000 2.647 28 S HA 0.086 4.557 4.470 0.001 0.000 0.251 28 S C 1.331 175.826 174.600 -0.175 0.000 1.320 28 S CA -0.268 57.872 58.200 -0.101 0.000 0.968 28 S CB 0.254 63.441 63.200 -0.022 0.000 1.005 28 S HN 0.887 nan 8.310 nan 0.000 0.576 29 S N 0.926 116.516 115.700 -0.183 0.000 2.603 29 S HA 0.020 4.491 4.470 0.001 0.000 0.220 29 S C 0.172 174.676 174.600 -0.159 0.000 0.967 29 S CA 0.398 58.482 58.200 -0.192 0.000 0.920 29 S CB -0.557 62.542 63.200 -0.169 0.000 0.773 29 S HN 0.744 nan 8.310 nan 0.000 0.529 30 D N -0.075 120.209 120.400 -0.193 0.000 2.696 30 D HA 0.247 4.887 4.640 0.001 0.000 0.269 30 D C 0.542 176.524 176.300 -0.530 0.000 1.319 30 D CA -0.357 53.465 54.000 -0.296 0.000 0.826 30 D CB -0.205 40.452 40.800 -0.238 0.000 1.086 30 D HN 0.093 nan 8.370 nan 0.000 0.481 31 Q N -0.663 118.939 119.800 -0.330 0.000 2.281 31 Q HA -0.267 4.073 4.340 0.001 0.000 0.148 31 Q C -0.070 175.779 176.000 -0.251 0.000 1.069 31 Q CA 1.953 57.591 55.803 -0.274 0.000 1.297 31 Q CB -1.895 26.698 28.738 -0.241 0.000 1.268 31 Q HN 0.785 nan 8.270 nan 0.000 0.952 32 H N 0.379 119.410 119.070 -0.066 0.000 2.502 32 H HA 0.618 5.174 4.556 0.001 0.000 0.338 32 H C 0.007 175.259 175.328 -0.126 0.000 1.155 32 H CA -0.949 55.041 56.048 -0.097 0.000 1.237 32 H CB 1.230 30.985 29.762 -0.011 0.000 1.534 32 H HN -0.009 nan 8.280 nan 0.000 0.523 33 I N 1.275 121.789 120.570 -0.092 0.000 2.382 33 I HA 0.256 4.427 4.170 0.001 0.000 0.286 33 I C 0.674 176.781 176.117 -0.017 0.000 1.002 33 I CA -1.178 60.014 61.300 -0.179 0.000 1.135 33 I CB 0.417 38.119 38.000 -0.496 0.000 1.288 33 I HN 0.749 nan 8.210 nan 0.000 0.448 34 K N 4.474 124.940 120.400 0.109 0.000 2.126 34 K HA 0.773 5.094 4.320 0.001 0.000 0.257 34 K C -0.579 176.153 176.600 0.219 0.000 1.007 34 K CA -0.452 55.940 56.287 0.175 0.000 0.928 34 K CB 1.252 33.859 32.500 0.179 0.000 1.013 34 K HN 0.439 nan 8.250 nan 0.000 0.473 35 V N 2.994 122.995 119.914 0.146 0.000 2.488 35 V HA 0.498 4.619 4.120 0.001 0.000 0.293 35 V C -1.248 174.944 176.094 0.163 0.000 1.027 35 V CA -0.779 61.684 62.300 0.271 0.000 0.862 35 V CB 0.569 32.583 31.823 0.318 0.000 1.008 35 V HN 0.776 nan 8.190 nan 0.000 0.428 36 F N 3.357 123.445 119.950 0.229 0.000 2.377 36 F HA 0.832 5.359 4.527 0.001 0.000 0.335 36 F C 0.428 176.457 175.800 0.382 0.000 1.099 36 F CA -0.922 57.239 58.000 0.269 0.000 1.072 36 F CB 1.062 40.212 39.000 0.250 0.000 1.417 36 F HN 0.471 nan 8.300 nan 0.000 0.495 37 K N 0.020 120.834 120.400 0.690 0.000 2.636 37 K HA 0.542 4.862 4.320 0.001 0.000 0.268 37 K C -2.396 174.381 176.600 0.295 0.000 0.958 37 K CA -1.008 55.622 56.287 0.571 0.000 0.875 37 K CB 0.960 33.784 32.500 0.541 0.000 1.382 37 K HN 0.444 nan 8.250 nan 0.000 0.405 38 L N -1.366 119.807 121.223 -0.083 0.000 2.331 38 L HA 0.691 5.031 4.340 0.001 0.000 0.275 38 L C -0.134 176.616 176.870 -0.200 0.000 1.022 38 L CA -0.121 54.499 54.840 -0.366 0.000 0.812 38 L CB 0.598 42.022 42.059 -1.059 0.000 1.257 38 L HN 0.828 nan 8.230 nan 0.000 0.435 39 D N 0.607 120.914 120.400 -0.154 0.000 2.390 39 D HA 0.460 5.100 4.640 0.001 0.000 0.249 39 D C 1.005 177.240 176.300 -0.109 0.000 1.144 39 D CA 0.225 54.169 54.000 -0.092 0.000 0.880 39 D CB 0.675 41.437 40.800 -0.063 0.000 1.182 39 D HN 1.100 nan 8.370 nan 0.000 0.451 40 K N 0.366 120.719 120.400 -0.078 0.000 2.574 40 K HA 0.021 4.342 4.320 0.001 0.000 0.193 40 K C 1.021 177.584 176.600 -0.062 0.000 1.035 40 K CA 1.370 57.613 56.287 -0.073 0.000 0.982 40 K CB -0.168 32.298 32.500 -0.057 0.000 0.795 40 K HN 0.601 nan 8.250 nan 0.000 0.491 41 D N -2.079 118.284 120.400 -0.061 0.000 2.380 41 D HA 0.072 4.712 4.640 0.001 0.000 0.212 41 D C 0.905 177.174 176.300 -0.053 0.000 1.021 41 D CA 1.047 55.018 54.000 -0.048 0.000 0.884 41 D CB 1.222 42.000 40.800 -0.037 0.000 1.001 41 D HN 0.314 nan 8.370 nan 0.000 0.506 42 T N -1.725 112.787 114.554 -0.071 0.000 3.259 42 T HA 0.101 4.451 4.350 0.001 0.000 0.287 42 T C 0.539 175.183 174.700 -0.095 0.000 0.874 42 T CA 0.439 62.499 62.100 -0.067 0.000 0.878 42 T CB 0.347 69.188 68.868 -0.045 0.000 1.223 42 T HN -0.128 nan 8.240 nan 0.000 0.630 43 S N -0.563 115.044 115.700 -0.154 0.000 2.154 43 S HA -0.186 4.284 4.470 0.001 0.000 0.247 43 S C 0.623 175.028 174.600 -0.325 0.000 1.170 43 S CA 1.228 59.286 58.200 -0.237 0.000 1.419 43 S CB -2.035 61.075 63.200 -0.149 0.000 1.768 43 S HN 1.034 nan 8.310 nan 0.000 0.587 44 N N -0.389 118.196 118.700 -0.192 0.000 2.453 44 N HA 0.367 5.107 4.740 0.001 0.000 0.253 44 N C -0.428 174.972 175.510 -0.183 0.000 1.252 44 N CA 0.845 53.821 53.050 -0.123 0.000 0.917 44 N CB 0.067 38.553 38.487 -0.001 0.000 1.117 44 N HN 0.456 nan 8.380 nan 0.000 0.442 45 W N 0.126 121.480 121.300 0.090 0.000 2.357 45 W HA 0.505 5.165 4.660 0.001 0.000 0.317 45 W C 0.733 177.413 176.519 0.268 0.000 1.101 45 W CA 0.076 57.516 57.345 0.159 0.000 1.380 45 W CB 0.176 29.691 29.460 0.091 0.000 1.266 45 W HN 0.919 nan 8.180 nan 0.000 0.419 46 E N 3.681 124.122 120.200 0.402 0.000 2.214 46 E HA 0.558 4.909 4.350 0.001 0.000 0.274 46 E C -0.941 175.772 176.600 0.189 0.000 0.977 46 E CA -1.076 55.475 56.400 0.252 0.000 0.827 46 E CB 1.240 31.013 29.700 0.122 0.000 1.130 46 E HN 0.581 nan 8.360 nan 0.000 0.394 47 L N 2.065 123.271 121.223 -0.029 0.000 2.367 47 L HA 0.218 4.559 4.340 0.001 0.000 0.275 47 L C 1.388 178.183 176.870 -0.126 0.000 1.129 47 L CA -0.142 54.533 54.840 -0.276 0.000 0.839 47 L CB 1.390 43.256 42.059 -0.321 0.000 1.133 47 L HN 0.724 nan 8.230 nan 0.000 0.453 48 S N 0.853 116.490 115.700 -0.106 0.000 2.412 48 S HA 0.071 4.542 4.470 0.001 0.000 0.223 48 S C 0.043 174.577 174.600 -0.111 0.000 1.048 48 S CA 0.359 58.523 58.200 -0.060 0.000 0.954 48 S CB 0.213 63.419 63.200 0.010 0.000 0.840 48 S HN 0.747 nan 8.310 nan 0.000 0.503 49 D N -0.957 119.367 120.400 -0.127 0.000 2.653 49 D HA 0.436 5.076 4.640 0.001 0.000 0.258 49 D C -1.797 174.430 176.300 -0.122 0.000 1.252 49 D CA -0.164 53.693 54.000 -0.239 0.000 0.777 49 D CB 2.106 42.622 40.800 -0.473 0.000 1.339 49 D HN 0.050 nan 8.370 nan 0.000 0.422 50 S N 1.598 117.273 115.700 -0.041 0.000 2.649 50 S HA 0.740 5.210 4.470 0.001 0.000 0.274 50 S C -1.857 173.038 174.600 0.491 0.000 1.176 50 S CA -0.676 57.720 58.200 0.327 0.000 0.988 50 S CB 0.121 63.371 63.200 0.084 0.000 1.071 50 S HN 0.422 nan 8.310 nan 0.000 0.478 51 W N 0.948 122.235 121.300 -0.023 0.000 3.167 51 W HA 0.784 5.445 4.660 0.001 0.000 0.324 51 W C -0.488 176.077 176.519 0.077 0.000 1.230 51 W CA -1.447 55.915 57.345 0.029 0.000 1.184 51 W CB 0.648 30.182 29.460 0.123 0.000 1.414 51 W HN 0.734 nan 8.180 nan 0.000 0.551 52 R N 0.953 121.599 120.500 0.245 0.000 2.198 52 R HA 0.741 5.081 4.340 0.001 0.000 0.339 52 R C -0.083 176.256 176.300 0.066 0.000 1.020 52 R CA 0.251 56.454 56.100 0.171 0.000 0.864 52 R CB 0.843 31.336 30.300 0.321 0.000 1.105 52 R HN 1.000 nan 8.270 nan 0.000 0.463 53 A N 1.764 124.538 122.820 -0.077 0.000 2.050 53 A HA 0.301 4.622 4.320 0.001 0.000 0.214 53 A C 0.715 178.180 177.584 -0.199 0.000 1.577 53 A CA 0.284 52.273 52.037 -0.080 0.000 0.752 53 A CB -0.005 18.865 19.000 -0.217 0.000 1.220 53 A HN 0.812 nan 8.150 nan 0.000 0.543 54 H N -0.035 119.017 119.070 -0.031 0.000 2.517 54 H HA 0.266 4.823 4.556 0.001 0.000 0.346 54 H C -0.028 175.275 175.328 -0.042 0.000 1.222 54 H CA 0.276 56.313 56.048 -0.019 0.000 1.314 54 H CB 1.056 30.798 29.762 -0.034 0.000 1.609 54 H HN 0.560 nan 8.280 nan 0.000 0.571 55 D N -0.557 119.901 120.400 0.095 0.000 2.338 55 D HA -0.027 4.613 4.640 0.001 0.000 0.208 55 D C 0.074 176.361 176.300 -0.023 0.000 0.997 55 D CA 0.026 54.039 54.000 0.022 0.000 0.880 55 D CB -0.031 40.785 40.800 0.027 0.000 0.980 55 D HN 0.088 nan 8.370 nan 0.000 0.509 56 S N 0.775 116.463 115.700 -0.020 0.000 2.475 56 S HA 0.373 4.843 4.470 0.001 0.000 0.281 56 S C -0.006 174.459 174.600 -0.226 0.000 1.198 56 S CA -0.738 57.378 58.200 -0.140 0.000 1.063 56 S CB 1.080 64.213 63.200 -0.112 0.000 0.972 56 S HN 0.388 nan 8.310 nan 0.000 0.486 57 S N 3.678 119.221 115.700 -0.262 0.000 2.810 57 S HA -0.032 4.439 4.470 0.001 0.000 0.329 57 S C 0.359 174.835 174.600 -0.208 0.000 1.231 57 S CA -0.455 57.636 58.200 -0.182 0.000 1.042 57 S CB -0.400 62.769 63.200 -0.052 0.000 0.756 57 S HN 0.527 nan 8.310 nan 0.000 0.504 58 I N 3.551 124.053 120.570 -0.113 0.000 2.634 58 I HA 0.049 4.220 4.170 0.001 0.000 0.284 58 I C 1.383 177.489 176.117 -0.019 0.000 1.124 58 I CA -0.080 61.148 61.300 -0.119 0.000 1.417 58 I CB 0.905 38.815 38.000 -0.150 0.000 1.396 58 I HN 0.838 nan 8.210 nan 0.000 0.571 59 V N 1.987 121.847 119.914 -0.090 0.000 3.502 59 V HA 0.599 4.720 4.120 0.001 0.000 0.288 59 V C 0.389 176.456 176.094 -0.046 0.000 1.461 59 V CA 0.022 62.263 62.300 -0.098 0.000 1.029 59 V CB 0.347 32.013 31.823 -0.262 0.000 0.843 59 V HN 0.725 nan 8.190 nan 0.000 0.438 60 A N 0.485 123.275 122.820 -0.052 0.000 2.475 60 A HA 0.950 5.271 4.320 0.001 0.000 0.301 60 A C -1.125 176.429 177.584 -0.049 0.000 1.059 60 A CA -0.653 51.368 52.037 -0.026 0.000 0.710 60 A CB 2.027 21.015 19.000 -0.020 0.000 1.288 60 A HN 0.376 nan 8.150 nan 0.000 0.408 61 I N 0.681 121.251 120.570 0.000 0.000 2.787 61 I HA 0.467 4.638 4.170 0.001 0.000 0.294 61 I C -1.697 174.483 176.117 0.106 0.000 1.365 61 I CA -0.414 60.879 61.300 -0.010 0.000 1.029 61 I CB 2.814 40.798 38.000 -0.026 0.000 1.313 61 I HN 0.678 nan 8.210 nan 0.000 0.431 62 D N 2.413 122.901 120.400 0.147 0.000 2.609 62 D HA 0.527 5.168 4.640 0.001 0.000 0.239 62 D C -1.966 174.585 176.300 0.417 0.000 1.229 62 D CA -0.171 54.062 54.000 0.389 0.000 0.808 62 D CB 2.051 43.142 40.800 0.484 0.000 1.448 62 D HN 0.218 nan 8.370 nan 0.000 0.433 63 W N 1.254 122.705 121.300 0.252 0.000 2.578 63 W HA 0.770 5.430 4.660 0.001 0.000 0.346 63 W C 0.342 176.625 176.519 -0.394 0.000 1.075 63 W CA -0.619 56.731 57.345 0.010 0.000 1.233 63 W CB 1.312 30.831 29.460 0.098 0.000 1.358 63 W HN 0.401 nan 8.180 nan 0.000 0.574 64 A N 1.000 123.549 122.820 -0.452 0.000 2.252 64 A HA 0.689 5.009 4.320 0.001 0.000 0.305 64 A C -0.211 177.289 177.584 -0.140 0.000 1.097 64 A CA -0.612 50.982 52.037 -0.738 0.000 0.849 64 A CB 0.197 18.728 19.000 -0.782 0.000 1.142 64 A HN 0.494 nan 8.150 nan 0.000 0.499 65 S N 1.328 116.961 115.700 -0.112 0.000 2.548 65 S HA 0.315 4.786 4.470 0.001 0.000 0.277 65 S C -1.945 172.696 174.600 0.067 0.000 1.315 65 S CA -0.635 57.567 58.200 0.004 0.000 1.050 65 S CB 0.664 63.880 63.200 0.027 0.000 0.918 65 S HN 0.531 nan 8.310 nan 0.000 0.497 66 P HA -0.041 nan 4.420 nan 0.000 0.239 66 P C 1.014 178.326 177.300 0.019 0.000 1.184 66 P CA 0.321 63.445 63.100 0.041 0.000 0.760 66 P CB 0.052 31.738 31.700 -0.022 0.000 0.884 67 E N -1.106 119.099 120.200 0.009 0.000 2.396 67 E HA -0.203 4.147 4.350 0.001 0.000 0.200 67 E C 0.377 176.773 176.600 -0.341 0.000 1.023 67 E CA 1.100 57.421 56.400 -0.130 0.000 0.857 67 E CB -0.058 29.582 29.700 -0.100 0.000 0.775 67 E HN 0.313 nan 8.360 nan 0.000 0.525 68 Y N -2.116 118.174 120.300 -0.015 0.000 2.640 68 Y HA 0.366 4.917 4.550 0.001 0.000 0.274 68 Y C 1.121 177.043 175.900 0.036 0.000 1.164 68 Y CA 0.170 58.276 58.100 0.009 0.000 1.189 68 Y CB 1.256 39.722 38.460 0.010 0.000 1.333 68 Y HN 0.121 nan 8.280 nan 0.000 0.494 69 G N 0.139 109.073 108.800 0.223 0.000 2.534 69 G HA2 0.410 4.370 3.960 0.001 0.000 0.142 69 G HA3 0.410 4.370 3.960 0.001 0.000 0.142 69 G C -1.458 173.589 174.900 0.246 0.000 1.178 69 G CA -0.370 44.843 45.100 0.190 0.000 1.037 69 G HN 0.172 nan 8.290 nan 0.000 0.474 70 R N -0.335 120.345 120.500 0.300 0.000 2.435 70 R HA 0.844 5.184 4.340 0.001 0.000 0.308 70 R C -0.795 175.882 176.300 0.629 0.000 0.975 70 R CA -0.334 56.067 56.100 0.501 0.000 0.867 70 R CB 0.553 31.183 30.300 0.550 0.000 1.171 70 R HN 0.842 nan 8.270 nan 0.000 0.470 71 I N 2.540 123.346 120.570 0.394 0.000 2.722 71 I HA 0.593 4.763 4.170 0.001 0.000 0.295 71 I C -1.137 174.904 176.117 -0.126 0.000 1.161 71 I CA -1.368 60.057 61.300 0.209 0.000 1.032 71 I CB 2.457 40.533 38.000 0.126 0.000 1.244 71 I HN 0.464 nan 8.210 nan 0.000 0.421 72 I N 3.867 124.321 120.570 -0.193 0.000 2.530 72 I HA 0.661 4.831 4.170 0.001 0.000 0.297 72 I C -0.036 176.120 176.117 0.064 0.000 1.011 72 I CA -0.331 60.772 61.300 -0.329 0.000 1.107 72 I CB 2.027 39.547 38.000 -0.800 0.000 1.285 72 I HN 0.589 nan 8.210 nan 0.000 0.436 73 A N 3.913 126.811 122.820 0.131 0.000 2.304 73 A HA 0.805 5.126 4.320 0.001 0.000 0.314 73 A C -0.303 177.212 177.584 -0.115 0.000 1.187 73 A CA -0.457 51.610 52.037 0.050 0.000 0.810 73 A CB 0.763 19.661 19.000 -0.170 0.000 1.183 73 A HN 0.703 nan 8.150 nan 0.000 0.487 74 S N 0.982 116.606 115.700 -0.127 0.000 2.681 74 S HA 0.904 5.375 4.470 0.001 0.000 0.299 74 S C -0.194 174.263 174.600 -0.239 0.000 1.113 74 S CA -0.162 57.906 58.200 -0.221 0.000 1.013 74 S CB 1.865 64.909 63.200 -0.261 0.000 1.076 74 S HN 2.037 nan 8.310 nan 0.000 0.534 75 A N 0.642 123.277 122.820 -0.308 0.000 2.437 75 A HA 0.800 5.120 4.320 0.001 0.000 0.293 75 A C -0.388 177.038 177.584 -0.264 0.000 1.038 75 A CA -0.568 51.311 52.037 -0.264 0.000 0.708 75 A CB 1.511 20.445 19.000 -0.110 0.000 1.251 75 A HN 0.976 nan 8.150 nan 0.000 0.409 76 S N 0.612 116.153 115.700 -0.265 0.000 2.732 76 S HA 0.639 5.109 4.470 0.001 0.000 0.293 76 S C -0.081 174.642 174.600 0.205 0.000 1.159 76 S CA -0.419 57.737 58.200 -0.073 0.000 0.847 76 S CB 0.743 63.816 63.200 -0.211 0.000 1.169 76 S HN 0.609 nan 8.310 nan 0.000 0.501 77 Y N 0.546 120.815 120.300 -0.051 0.000 2.529 77 Y HA 0.054 4.605 4.550 0.001 0.000 0.290 77 Y C 1.190 177.100 175.900 0.017 0.000 1.177 77 Y CA -0.083 58.019 58.100 0.004 0.000 1.305 77 Y CB 0.076 38.543 38.460 0.012 0.000 1.047 77 Y HN 0.604 nan 8.280 nan 0.000 0.522 78 D N 0.677 121.183 120.400 0.176 0.000 2.676 78 D HA 0.051 4.692 4.640 0.001 0.000 0.239 78 D C 1.098 177.468 176.300 0.117 0.000 1.213 78 D CA 0.475 54.558 54.000 0.138 0.000 0.835 78 D CB -0.528 40.363 40.800 0.152 0.000 1.009 78 D HN 0.211 nan 8.370 nan 0.000 0.479 79 K N -0.624 119.831 120.400 0.091 0.000 2.948 79 K HA -0.174 4.146 4.320 0.001 0.000 0.253 79 K C 0.498 177.143 176.600 0.075 0.000 0.970 79 K CA 1.664 57.989 56.287 0.063 0.000 0.716 79 K CB -3.026 29.504 32.500 0.050 0.000 1.249 79 K HN 0.868 nan 8.250 nan 0.000 0.483 80 T N -4.384 110.224 114.554 0.091 0.000 2.906 80 T HA 0.781 5.132 4.350 0.001 0.000 0.295 80 T C -0.514 174.224 174.700 0.063 0.000 1.075 80 T CA -0.345 61.824 62.100 0.115 0.000 1.005 80 T CB 2.494 71.487 68.868 0.208 0.000 1.136 80 T HN 0.736 nan 8.240 nan 0.000 0.498 81 V N 0.764 120.717 119.914 0.066 0.000 2.686 81 V HA 0.865 4.985 4.120 0.001 0.000 0.306 81 V C -0.208 175.940 176.094 0.090 0.000 1.065 81 V CA -0.710 61.603 62.300 0.023 0.000 0.894 81 V CB 1.554 33.334 31.823 -0.071 0.000 1.004 81 V HN 1.411 nan 8.190 nan 0.000 0.424 82 K N 4.474 125.023 120.400 0.248 0.000 2.375 82 K HA 0.920 5.241 4.320 0.001 0.000 0.249 82 K C -1.138 175.688 176.600 0.376 0.000 0.942 82 K CA -0.598 55.868 56.287 0.297 0.000 0.806 82 K CB 1.710 34.508 32.500 0.497 0.000 1.227 82 K HN 0.660 nan 8.250 nan 0.000 0.430 83 L N 1.006 122.337 121.223 0.179 0.000 2.334 83 L HA 0.712 5.052 4.340 0.001 0.000 0.277 83 L C -0.928 176.039 176.870 0.163 0.000 1.075 83 L CA -0.761 54.225 54.840 0.243 0.000 0.804 83 L CB 1.118 43.246 42.059 0.114 0.000 1.174 83 L HN 0.804 nan 8.230 nan 0.000 0.438 84 W N 1.773 123.115 121.300 0.069 0.000 2.830 84 W HA 0.519 5.179 4.660 0.001 0.000 0.335 84 W C -0.141 176.581 176.519 0.338 0.000 1.043 84 W CA -0.403 57.026 57.345 0.140 0.000 1.239 84 W CB 1.448 30.908 29.460 0.001 0.000 1.378 84 W HN 0.384 nan 8.180 nan 0.000 0.456 85 E N 0.996 121.573 120.200 0.629 0.000 2.334 85 E HA 0.500 4.851 4.350 0.001 0.000 0.256 85 E C -0.800 176.173 176.600 0.621 0.000 0.958 85 E CA -0.711 56.103 56.400 0.690 0.000 0.821 85 E CB 2.087 31.972 29.700 0.307 0.000 1.269 85 E HN 0.390 nan 8.360 nan 0.000 0.413 99 N N 0.108 119.191 118.700 0.639 0.000 2.846 99 N HA 0.418 5.158 4.740 0.001 0.000 0.248 99 N C -1.183 174.366 175.510 0.065 0.000 1.097 99 N CA -0.226 53.010 53.050 0.309 0.000 1.013 99 N CB 1.451 40.012 38.487 0.124 0.000 1.686 99 N HN 0.550 nan 8.380 nan 0.000 0.520 100 K N 2.007 122.181 120.400 -0.377 0.000 2.295 100 K HA 0.425 4.746 4.320 0.001 0.000 0.270 100 K C 0.675 177.053 176.600 -0.370 0.000 1.011 100 K CA 0.025 55.820 56.287 -0.821 0.000 0.953 100 K CB 0.262 32.097 32.500 -1.107 0.000 0.956 100 K HN 0.518 nan 8.250 nan 0.000 0.477 101 L N -0.356 120.672 121.223 -0.325 0.000 2.630 101 L HA 0.233 4.573 4.340 0.001 0.000 0.180 101 L C 0.299 177.086 176.870 -0.137 0.000 1.221 101 L CA 0.067 54.822 54.840 -0.141 0.000 0.853 101 L CB 0.890 42.927 42.059 -0.036 0.000 1.172 101 L HN 0.770 nan 8.230 nan 0.000 0.508 102 C N -0.804 118.420 119.300 -0.126 0.000 2.719 102 C HA 0.667 5.128 4.460 0.001 0.000 0.327 102 C C -0.051 174.872 174.990 -0.112 0.000 1.238 102 C CA -0.569 58.389 59.018 -0.099 0.000 1.727 102 C CB 1.826 29.531 27.740 -0.059 0.000 2.256 102 C HN 0.313 nan 8.230 nan 0.000 0.489 103 T N 2.217 116.714 114.554 -0.096 0.000 2.881 103 T HA 0.565 4.915 4.350 0.001 0.000 0.290 103 T C -0.995 173.647 174.700 -0.097 0.000 1.000 103 T CA -0.251 61.803 62.100 -0.076 0.000 0.978 103 T CB 0.696 69.528 68.868 -0.060 0.000 0.997 103 T HN 0.429 nan 8.240 nan 0.000 0.443 104 L N 4.324 125.466 121.223 -0.134 0.000 2.280 104 L HA 0.513 4.853 4.340 0.001 0.000 0.287 104 L C 0.371 177.209 176.870 -0.053 0.000 1.023 104 L CA -0.797 53.910 54.840 -0.223 0.000 0.819 104 L CB 0.767 42.412 42.059 -0.690 0.000 1.212 104 L HN 0.760 nan 8.230 nan 0.000 0.420 105 N N -1.162 117.550 118.700 0.020 0.000 2.365 105 N HA 0.053 4.794 4.740 0.001 0.000 0.257 105 N C 0.139 175.701 175.510 0.087 0.000 1.287 105 N CA -0.350 52.735 53.050 0.057 0.000 0.882 105 N CB 0.443 38.955 38.487 0.041 0.000 1.250 105 N HN 0.307 nan 8.380 nan 0.000 0.507 106 D N 0.634 121.125 120.400 0.151 0.000 2.117 106 D HA -0.111 4.530 4.640 0.001 0.000 0.198 106 D C 0.471 176.824 176.300 0.089 0.000 0.982 106 D CA 1.025 55.109 54.000 0.139 0.000 0.828 106 D CB -0.349 40.571 40.800 0.201 0.000 0.967 106 D HN 0.508 nan 8.370 nan 0.000 0.464 107 S N -0.473 115.287 115.700 0.100 0.000 2.558 107 S HA 0.291 4.761 4.470 0.001 0.000 0.287 107 S C 0.891 175.512 174.600 0.035 0.000 1.321 107 S CA 0.298 58.532 58.200 0.057 0.000 1.048 107 S CB 1.178 64.413 63.200 0.058 0.000 0.844 107 S HN 0.307 nan 8.310 nan 0.000 0.512 108 K N 1.007 121.415 120.400 0.014 0.000 2.374 108 K HA 0.484 4.804 4.320 0.001 0.000 0.202 108 K C 0.588 177.184 176.600 -0.006 0.000 1.040 108 K CA 0.106 56.396 56.287 0.006 0.000 1.085 108 K CB 0.268 32.767 32.500 -0.001 0.000 0.873 108 K HN 1.186 nan 8.250 nan 0.000 0.539 109 G N -0.105 108.687 108.800 -0.013 0.000 2.591 109 G HA2 0.431 4.392 3.960 0.001 0.000 0.306 109 G HA3 0.431 4.392 3.960 0.001 0.000 0.306 109 G C -0.177 174.694 174.900 -0.049 0.000 1.334 109 G CA 0.158 45.233 45.100 -0.041 0.000 0.981 109 G HN 0.390 nan 8.290 nan 0.000 0.491 110 S N 0.296 115.946 115.700 -0.083 0.000 2.537 110 S HA 0.096 4.567 4.470 0.001 0.000 0.280 110 S C 0.365 174.904 174.600 -0.101 0.000 1.335 110 S CA 0.077 58.224 58.200 -0.089 0.000 1.025 110 S CB -0.034 63.027 63.200 -0.232 0.000 0.836 110 S HN 0.444 nan 8.310 nan 0.000 0.523 111 L N 3.709 124.923 121.223 -0.016 0.000 2.325 111 L HA 0.407 4.747 4.340 0.001 0.000 0.278 111 L C 0.260 177.200 176.870 0.117 0.000 1.023 111 L CA -0.629 54.220 54.840 0.015 0.000 0.811 111 L CB 1.318 43.394 42.059 0.028 0.000 1.249 111 L HN 0.890 nan 8.230 nan 0.000 0.431 112 Y N -0.182 119.974 120.300 -0.241 0.000 2.535 112 Y HA 0.180 4.731 4.550 0.001 0.000 0.266 112 Y C 1.172 176.981 175.900 -0.151 0.000 1.088 112 Y CA -0.224 57.696 58.100 -0.300 0.000 1.285 112 Y CB 1.500 39.547 38.460 -0.689 0.000 1.166 112 Y HN 0.591 nan 8.280 nan 0.000 0.525 113 S N -0.466 115.274 115.700 0.065 0.000 2.579 113 S HA 0.651 5.121 4.470 0.001 0.000 0.272 113 S C -1.902 172.738 174.600 0.067 0.000 1.141 113 S CA -0.581 57.658 58.200 0.065 0.000 0.843 113 S CB 1.857 65.117 63.200 0.101 0.000 1.122 113 S HN -0.116 nan 8.310 nan 0.000 0.468 114 V N 2.990 122.942 119.914 0.063 0.000 2.924 114 V HA 0.745 4.865 4.120 0.001 0.000 0.300 114 V C -2.081 174.055 176.094 0.070 0.000 1.227 114 V CA -0.407 61.916 62.300 0.039 0.000 0.954 114 V CB 1.989 33.784 31.823 -0.047 0.000 1.055 114 V HN 0.939 nan 8.190 nan 0.000 0.429 115 K N 5.276 125.737 120.400 0.103 0.000 2.561 115 K HA 0.502 4.822 4.320 0.001 0.000 0.254 115 K C -1.585 175.081 176.600 0.110 0.000 0.942 115 K CA -0.442 55.964 56.287 0.199 0.000 0.818 115 K CB 2.117 34.865 32.500 0.413 0.000 1.306 115 K HN 0.522 nan 8.250 nan 0.000 0.435 116 F N 2.029 122.012 119.950 0.055 0.000 2.484 116 F HA 0.212 4.740 4.527 0.001 0.000 0.360 116 F C 1.259 176.708 175.800 -0.586 0.000 1.101 116 F CA -0.109 57.802 58.000 -0.149 0.000 1.251 116 F CB 0.599 39.550 39.000 -0.081 0.000 1.132 116 F HN 0.529 nan 8.300 nan 0.000 0.570 117 A N 4.975 127.256 122.820 -0.898 0.000 2.466 117 A HA 0.308 4.628 4.320 0.001 0.000 0.238 117 A C -2.293 174.896 177.584 -0.660 0.000 1.074 117 A CA -1.275 49.720 52.037 -1.737 0.000 0.774 117 A CB -0.578 17.423 19.000 -1.666 0.000 1.015 117 A HN 0.480 nan 8.150 nan 0.000 0.498 118 P HA 0.140 nan 4.420 nan 0.000 0.265 118 P C 0.723 178.019 177.300 -0.007 0.000 1.193 118 P CA 0.789 63.875 63.100 -0.023 0.000 0.765 118 P CB 0.671 32.521 31.700 0.249 0.000 0.823 119 A N 3.499 126.343 122.820 0.039 0.000 2.084 119 A HA -0.253 4.067 4.320 0.001 0.000 0.221 119 A C 1.841 179.467 177.584 0.071 0.000 1.161 119 A CA 2.063 54.135 52.037 0.059 0.000 0.653 119 A CB -1.689 17.373 19.000 0.104 0.000 0.802 119 A HN 0.839 nan 8.150 nan 0.000 0.457 120 H N -1.298 117.768 119.070 -0.005 0.000 2.457 120 H HA 0.011 4.568 4.556 0.001 0.000 0.297 120 H C 1.407 176.741 175.328 0.009 0.000 1.092 120 H CA 1.708 57.759 56.048 0.005 0.000 1.309 120 H CB -0.343 29.419 29.762 -0.001 0.000 1.382 120 H HN 0.429 nan 8.280 nan 0.000 0.535 121 L N -0.681 120.171 121.223 -0.618 0.000 2.463 121 L HA 0.402 4.743 4.340 0.001 0.000 0.219 121 L C 1.326 178.091 176.870 -0.176 0.000 1.088 121 L CA 0.247 54.806 54.840 -0.470 0.000 0.849 121 L CB 0.389 42.137 42.059 -0.519 0.000 1.012 121 L HN 0.717 nan 8.230 nan 0.000 0.468 122 G N -0.057 108.680 108.800 -0.104 0.000 2.236 122 G HA2 -0.028 3.932 3.960 0.001 0.000 0.231 122 G HA3 -0.028 3.932 3.960 0.001 0.000 0.231 122 G C -1.409 173.410 174.900 -0.135 0.000 1.334 122 G CA -0.868 44.232 45.100 -0.000 0.000 1.137 122 G HN -0.124 nan 8.290 nan 0.000 0.482 123 L N 1.408 122.491 121.223 -0.233 0.000 2.384 123 L HA 0.703 5.043 4.340 0.001 0.000 0.261 123 L C 0.616 177.404 176.870 -0.136 0.000 1.024 123 L CA -0.146 54.507 54.840 -0.312 0.000 0.899 123 L CB 0.533 42.208 42.059 -0.640 0.000 1.243 123 L HN 1.098 nan 8.230 nan 0.000 0.449 124 K N 2.709 123.040 120.400 -0.115 0.000 2.346 124 K HA 0.932 5.253 4.320 0.001 0.000 0.238 124 K C -1.566 175.022 176.600 -0.021 0.000 1.039 124 K CA -0.480 55.784 56.287 -0.037 0.000 0.861 124 K CB 2.779 35.264 32.500 -0.026 0.000 1.278 124 K HN 0.353 nan 8.250 nan 0.000 0.460 125 L N -1.072 120.199 121.223 0.080 0.000 2.359 125 L HA 0.917 5.258 4.340 0.001 0.000 0.256 125 L C -1.171 175.857 176.870 0.263 0.000 1.026 125 L CA -0.422 54.463 54.840 0.075 0.000 0.828 125 L CB 2.450 44.501 42.059 -0.013 0.000 1.406 125 L HN 1.213 nan 8.230 nan 0.000 0.413 126 A N 1.354 124.343 122.820 0.281 0.000 2.513 126 A HA 0.710 5.030 4.320 0.001 0.000 0.296 126 A C -0.967 176.712 177.584 0.158 0.000 1.052 126 A CA -0.156 52.030 52.037 0.248 0.000 0.714 126 A CB 0.646 19.823 19.000 0.295 0.000 1.279 126 A HN 1.202 nan 8.150 nan 0.000 0.397 127 C N 1.342 120.711 119.300 0.116 0.000 2.973 127 C HA 0.977 5.437 4.460 0.001 0.000 0.329 127 C C -1.035 174.005 174.990 0.084 0.000 1.327 127 C CA -0.923 58.156 59.018 0.101 0.000 1.632 127 C CB 0.713 28.525 27.740 0.120 0.000 2.098 127 C HN 0.962 nan 8.230 nan 0.000 0.469 128 L N 1.091 122.385 121.223 0.119 0.000 2.513 128 L HA 0.738 5.078 4.340 0.001 0.000 0.261 128 L C 0.082 177.079 176.870 0.212 0.000 0.945 128 L CA -0.011 54.946 54.840 0.194 0.000 0.848 128 L CB 2.289 44.537 42.059 0.314 0.000 1.334 128 L HN 1.216 nan 8.230 nan 0.000 0.407 129 G N 0.115 109.045 108.800 0.217 0.000 2.695 129 G HA2 0.155 4.115 3.960 0.001 0.000 0.290 129 G HA3 0.155 4.115 3.960 0.001 0.000 0.290 129 G C 0.280 175.241 174.900 0.101 0.000 1.410 129 G CA -0.402 44.704 45.100 0.010 0.000 0.844 129 G HN 0.578 nan 8.290 nan 0.000 0.478 130 N N 0.357 118.889 118.700 -0.280 0.000 2.238 130 N HA -0.312 4.429 4.740 0.001 0.000 0.200 130 N C 1.682 177.168 175.510 -0.039 0.000 0.968 130 N CA 2.618 55.542 53.050 -0.210 0.000 0.922 130 N CB -0.100 38.195 38.487 -0.320 0.000 1.059 130 N HN 0.694 nan 8.380 nan 0.000 0.551 131 D N -1.757 118.618 120.400 -0.041 0.000 2.078 131 D HA -0.037 4.603 4.640 0.001 0.000 0.193 131 D C 1.585 177.842 176.300 -0.071 0.000 0.990 131 D CA 2.227 56.198 54.000 -0.048 0.000 0.827 131 D CB -0.987 39.790 40.800 -0.038 0.000 0.975 131 D HN 0.460 nan 8.370 nan 0.000 0.451 132 G N -0.259 108.495 108.800 -0.076 0.000 2.227 132 G HA2 -0.171 3.789 3.960 0.001 0.000 0.168 132 G HA3 -0.171 3.789 3.960 0.001 0.000 0.168 132 G C 0.040 174.867 174.900 -0.121 0.000 1.006 132 G CA -0.059 44.949 45.100 -0.153 0.000 0.684 132 G HN 0.452 nan 8.290 nan 0.000 0.489 133 I N 2.687 123.210 120.570 -0.077 0.000 2.363 133 I HA 0.267 4.437 4.170 0.001 0.000 0.292 133 I C 0.447 176.509 176.117 -0.093 0.000 1.075 133 I CA -0.731 60.520 61.300 -0.083 0.000 1.333 133 I CB 0.494 38.459 38.000 -0.058 0.000 1.415 133 I HN 0.029 nan 8.210 nan 0.000 0.502 134 L N 9.122 130.255 121.223 -0.150 0.000 2.415 134 L HA 0.212 4.552 4.340 0.001 0.000 0.269 134 L C 0.634 177.399 176.870 -0.174 0.000 1.244 134 L CA 0.261 54.992 54.840 -0.182 0.000 1.113 134 L CB -0.355 41.508 42.059 -0.326 0.000 1.352 134 L HN 0.742 nan 8.230 nan 0.000 0.433 135 R N 4.066 124.487 120.500 -0.132 0.000 2.442 135 R HA 0.363 4.703 4.340 0.001 0.000 0.291 135 R C -0.856 175.328 176.300 -0.192 0.000 1.069 135 R CA -0.227 55.733 56.100 -0.232 0.000 1.022 135 R CB 0.389 30.563 30.300 -0.209 0.000 0.976 135 R HN 0.575 nan 8.270 nan 0.000 0.443 136 L N 3.683 124.744 121.223 -0.271 0.000 2.433 136 L HA 0.414 4.754 4.340 0.001 0.000 0.256 136 L C -1.436 175.354 176.870 -0.134 0.000 1.063 136 L CA -0.760 54.025 54.840 -0.091 0.000 0.922 136 L CB 0.912 42.959 42.059 -0.019 0.000 1.238 136 L HN 0.720 nan 8.230 nan 0.000 0.466 137 Y N 1.909 122.226 120.300 0.030 0.000 2.436 137 Y HA 0.315 4.865 4.550 0.001 0.000 0.343 137 Y C 0.426 176.338 175.900 0.019 0.000 1.008 137 Y CA -0.246 57.864 58.100 0.017 0.000 1.241 137 Y CB 0.526 38.989 38.460 0.006 0.000 1.153 137 Y HN 0.446 nan 8.280 nan 0.000 0.521 138 D N 3.136 123.616 120.400 0.133 0.000 2.349 138 D HA 0.456 5.096 4.640 0.001 0.000 0.232 138 D C -0.965 175.378 176.300 0.072 0.000 1.071 138 D CA -0.498 53.550 54.000 0.080 0.000 0.832 138 D CB 1.036 41.865 40.800 0.049 0.000 1.086 138 D HN 0.582 nan 8.370 nan 0.000 0.504 139 A N 4.193 127.042 122.820 0.048 0.000 2.341 139 A HA 0.576 4.896 4.320 0.001 0.000 0.326 139 A C -0.713 176.884 177.584 0.022 0.000 1.402 139 A CA -0.503 51.556 52.037 0.037 0.000 0.957 139 A CB -0.409 18.609 19.000 0.030 0.000 1.151 139 A HN 0.524 nan 8.150 nan 0.000 0.533 140 L N -1.318 119.928 121.223 0.038 0.000 2.322 140 L HA 1.150 5.491 4.340 0.001 0.000 0.252 140 L C -0.260 176.640 176.870 0.051 0.000 1.055 140 L CA -0.439 54.429 54.840 0.048 0.000 0.849 140 L CB 0.927 43.011 42.059 0.041 0.000 1.446 140 L HN 0.969 nan 8.230 nan 0.000 0.416 141 E N -1.196 119.037 120.200 0.055 0.000 2.720 141 E HA 0.441 4.791 4.350 0.001 0.000 0.298 141 E C -2.890 173.738 176.600 0.046 0.000 1.150 141 E CA -0.387 56.041 56.400 0.046 0.000 0.921 141 E CB -0.318 29.409 29.700 0.045 0.000 1.164 141 E HN 0.560 nan 8.360 nan 0.000 0.447 142 P HA -0.089 nan 4.420 nan 0.000 0.222 142 P C 1.575 178.891 177.300 0.027 0.000 1.147 142 P CA 2.007 65.124 63.100 0.028 0.000 0.790 142 P CB 0.274 31.987 31.700 0.021 0.000 0.780 143 S N -1.468 114.250 115.700 0.029 0.000 2.481 143 S HA -0.040 4.430 4.470 0.001 0.000 0.231 143 S C 1.491 176.112 174.600 0.035 0.000 0.996 143 S CA 1.501 59.717 58.200 0.027 0.000 0.942 143 S CB -1.572 61.644 63.200 0.027 0.000 0.768 143 S HN 0.338 nan 8.310 nan 0.000 0.520 144 D N -0.136 120.295 120.400 0.051 0.000 2.837 144 D HA -0.167 4.474 4.640 0.001 0.000 0.195 144 D C 0.806 177.165 176.300 0.099 0.000 1.033 144 D CA 1.240 55.284 54.000 0.073 0.000 1.021 144 D CB -1.902 38.921 40.800 0.039 0.000 1.101 144 D HN 0.506 nan 8.370 nan 0.000 0.431 145 L N -1.472 119.796 121.223 0.076 0.000 2.920 145 L HA 0.560 4.901 4.340 0.001 0.000 0.257 145 L C 1.981 178.894 176.870 0.072 0.000 1.150 145 L CA 1.362 56.250 54.840 0.081 0.000 0.959 145 L CB 0.212 42.303 42.059 0.053 0.000 1.321 145 L HN 0.896 nan 8.230 nan 0.000 0.555 146 R N 0.461 120.998 120.500 0.061 0.000 2.489 146 R HA 0.455 4.796 4.340 0.001 0.000 0.287 146 R C 0.753 177.084 176.300 0.051 0.000 1.053 146 R CA 0.435 56.564 56.100 0.048 0.000 1.036 146 R CB -0.933 29.391 30.300 0.039 0.000 0.966 146 R HN 0.489 nan 8.270 nan 0.000 0.432 147 S N -0.729 114.997 115.700 0.042 0.000 3.965 147 S HA 0.426 4.896 4.470 0.001 0.000 0.195 147 S C 0.035 174.651 174.600 0.027 0.000 1.449 147 S CA -0.189 58.034 58.200 0.037 0.000 0.965 147 S CB -0.746 62.474 63.200 0.033 0.000 1.459 147 S HN 1.190 nan 8.310 nan 0.000 0.476 148 W N 0.115 121.434 121.300 0.032 0.000 2.702 148 W HA 0.741 5.402 4.660 0.001 0.000 0.331 148 W C -0.428 176.117 176.519 0.044 0.000 1.049 148 W CA -0.851 56.513 57.345 0.032 0.000 1.230 148 W CB 1.131 30.609 29.460 0.031 0.000 1.408 148 W HN 0.473 nan 8.180 nan 0.000 0.492 149 T N 4.357 118.943 114.554 0.053 0.000 3.050 149 T HA 0.502 4.853 4.350 0.001 0.000 0.310 149 T C -0.509 174.273 174.700 0.136 0.000 0.978 149 T CA -0.253 61.900 62.100 0.089 0.000 1.013 149 T CB -0.468 68.446 68.868 0.076 0.000 1.000 149 T HN 1.196 nan 8.240 nan 0.000 0.447 150 L N 2.621 123.917 121.223 0.122 0.000 2.360 150 L HA 0.912 5.252 4.340 0.001 0.000 0.271 150 L C 0.044 176.975 176.870 0.101 0.000 1.057 150 L CA -0.756 54.150 54.840 0.109 0.000 0.803 150 L CB 1.697 43.790 42.059 0.057 0.000 1.207 150 L HN 0.451 nan 8.230 nan 0.000 0.445 151 T N 0.620 115.186 114.554 0.020 0.000 2.779 151 T HA 0.417 4.768 4.350 0.001 0.000 0.280 151 T C -0.374 174.230 174.700 -0.159 0.000 0.987 151 T CA -0.318 61.670 62.100 -0.187 0.000 0.966 151 T CB 0.925 69.497 68.868 -0.493 0.000 0.933 151 T HN 0.721 nan 8.240 nan 0.000 0.442 152 S N 3.986 119.590 115.700 -0.159 0.000 2.475 152 S HA 0.574 5.045 4.470 0.001 0.000 0.249 152 S C 0.107 174.619 174.600 -0.146 0.000 1.298 152 S CA -0.667 57.467 58.200 -0.111 0.000 1.125 152 S CB 0.562 63.730 63.200 -0.054 0.000 1.054 152 S HN 0.900 nan 8.310 nan 0.000 0.484 153 E N 3.261 123.364 120.200 -0.162 0.000 2.199 153 E HA 0.821 5.172 4.350 0.001 0.000 0.269 153 E C -0.605 175.914 176.600 -0.135 0.000 0.899 153 E CA -0.739 55.555 56.400 -0.176 0.000 0.772 153 E CB 1.130 30.702 29.700 -0.214 0.000 1.155 153 E HN 0.467 nan 8.360 nan 0.000 0.408 154 M N 0.949 120.457 119.600 -0.154 0.000 2.421 154 M HA 0.593 5.073 4.480 0.001 0.000 0.287 154 M C 0.102 176.300 176.300 -0.169 0.000 1.183 154 M CA -1.043 54.179 55.300 -0.129 0.000 0.916 154 M CB 1.327 33.871 32.600 -0.095 0.000 1.701 154 M HN 0.766 nan 8.290 nan 0.000 0.470 155 K N 1.364 121.695 120.400 -0.115 0.000 2.155 155 K HA 0.769 5.089 4.320 0.001 0.000 0.237 155 K C 0.232 176.787 176.600 -0.075 0.000 1.040 155 K CA -0.500 55.720 56.287 -0.112 0.000 0.912 155 K CB -0.022 32.430 32.500 -0.081 0.000 1.137 155 K HN 0.544 nan 8.250 nan 0.000 0.498 168 D N 1.134 121.689 120.400 0.258 0.000 2.614 168 D HA 0.626 5.267 4.640 0.001 0.000 0.203 168 D C -0.864 175.611 176.300 0.292 0.000 1.312 168 D CA -0.500 53.663 54.000 0.272 0.000 0.889 168 D CB 0.519 41.402 40.800 0.139 0.000 1.615 168 D HN 1.435 nan 8.370 nan 0.000 0.567 169 F N -1.189 118.910 119.950 0.248 0.000 2.985 169 F HA 0.841 5.368 4.527 0.001 0.000 0.322 169 F C -0.113 175.762 175.800 0.125 0.000 1.187 169 F CA -1.065 56.996 58.000 0.101 0.000 0.910 169 F CB 0.619 39.624 39.000 0.009 0.000 1.411 169 F HN 1.133 nan 8.300 nan 0.000 0.492 170 C N 0.240 119.744 119.300 0.340 0.000 3.211 170 C HA 0.901 5.362 4.460 0.001 0.000 0.350 170 C C -1.823 173.274 174.990 0.178 0.000 1.413 170 C CA -0.850 58.292 59.018 0.206 0.000 1.203 170 C CB 0.825 28.645 27.740 0.134 0.000 1.506 170 C HN 1.560 nan 8.230 nan 0.000 0.448 171 L N -0.844 120.466 121.223 0.145 0.000 2.568 171 L HA 0.990 5.330 4.340 0.001 0.000 0.257 171 L C -0.474 176.484 176.870 0.146 0.000 1.024 171 L CA -0.518 54.389 54.840 0.112 0.000 0.854 171 L CB 1.164 43.262 42.059 0.065 0.000 1.460 171 L HN 1.204 nan 8.230 nan 0.000 0.409 172 S N -0.672 115.114 115.700 0.143 0.000 2.541 172 S HA 0.758 5.229 4.470 0.001 0.000 0.271 172 S C -1.964 172.772 174.600 0.227 0.000 1.133 172 S CA -0.438 57.916 58.200 0.256 0.000 0.876 172 S CB 0.730 64.131 63.200 0.334 0.000 1.105 172 S HN 0.589 nan 8.310 nan 0.000 0.470 173 W N 2.076 123.503 121.300 0.213 0.000 2.415 173 W HA 0.624 5.285 4.660 0.001 0.000 0.355 173 W C 0.149 176.567 176.519 -0.169 0.000 1.161 173 W CA -0.401 56.980 57.345 0.060 0.000 1.315 173 W CB 1.190 30.684 29.460 0.058 0.000 1.261 173 W HN 0.717 nan 8.180 nan 0.000 0.636 174 C N 5.063 124.206 119.300 -0.261 0.000 2.322 174 C HA 0.659 5.120 4.460 0.001 0.000 0.324 174 C C -2.446 172.329 174.990 -0.359 0.000 1.284 174 C CA -2.187 56.230 59.018 -1.002 0.000 1.606 174 C CB -0.069 26.387 27.740 -2.140 0.000 2.251 174 C HN 0.320 nan 8.230 nan 0.000 0.502 175 P HA 0.513 nan 4.420 nan 0.000 0.296 175 P C -0.960 176.131 177.300 -0.348 0.000 1.301 175 P CA -0.012 62.930 63.100 -0.264 0.000 0.862 175 P CB 1.768 33.397 31.700 -0.118 0.000 1.046 181 E N 1.004 121.296 120.200 0.154 0.000 2.918 181 E HA 0.374 4.725 4.350 0.001 0.000 0.232 181 E C 0.247 176.919 176.600 0.119 0.000 1.073 181 E CA 1.018 57.533 56.400 0.192 0.000 0.949 181 E CB -0.732 29.081 29.700 0.188 0.000 0.937 181 E HN 0.843 nan 8.360 nan 0.000 0.536 182 K N 1.303 121.724 120.400 0.035 0.000 2.469 182 K HA 0.857 5.177 4.320 0.001 0.000 0.254 182 K C -0.674 175.768 176.600 -0.264 0.000 0.939 182 K CA -0.180 56.080 56.287 -0.046 0.000 0.812 182 K CB 1.531 34.071 32.500 0.066 0.000 1.301 182 K HN 1.569 nan 8.250 nan 0.000 0.433 183 L N -1.318 119.814 121.223 -0.151 0.000 2.445 183 L HA 0.969 5.310 4.340 0.001 0.000 0.262 183 L C -0.097 176.897 176.870 0.208 0.000 0.974 183 L CA -1.063 53.664 54.840 -0.188 0.000 0.822 183 L CB 1.843 43.328 42.059 -0.957 0.000 1.339 183 L HN 0.934 nan 8.230 nan 0.000 0.409 184 A N 2.201 125.247 122.820 0.377 0.000 2.304 184 A HA 0.902 5.222 4.320 0.001 0.000 0.301 184 A C -0.629 177.013 177.584 0.097 0.000 1.132 184 A CA -0.595 51.569 52.037 0.213 0.000 0.819 184 A CB 1.376 20.456 19.000 0.134 0.000 1.094 184 A HN 0.790 nan 8.150 nan 0.000 0.492 185 V N 1.024 120.977 119.914 0.065 0.000 2.760 185 V HA 0.580 4.700 4.120 0.001 0.000 0.309 185 V C -0.083 176.009 176.094 -0.004 0.000 1.077 185 V CA -0.429 61.899 62.300 0.046 0.000 0.910 185 V CB 2.177 34.045 31.823 0.075 0.000 1.008 185 V HN 0.990 nan 8.190 nan 0.000 0.424 186 S N 3.491 119.198 115.700 0.011 0.000 2.456 186 S HA 0.868 5.338 4.470 0.001 0.000 0.316 186 S C -0.125 174.477 174.600 0.004 0.000 1.089 186 S CA 0.239 58.423 58.200 -0.027 0.000 1.101 186 S CB 1.237 64.435 63.200 -0.004 0.000 0.995 186 S HN 1.175 nan 8.310 nan 0.000 0.468 187 A N 3.892 126.650 122.820 -0.104 0.000 2.468 187 A HA 0.798 5.118 4.320 0.001 0.000 0.277 187 A C -0.869 176.674 177.584 -0.069 0.000 1.203 187 A CA -0.814 51.105 52.037 -0.197 0.000 0.932 187 A CB 0.083 18.898 19.000 -0.309 0.000 1.438 187 A HN 0.719 nan 8.150 nan 0.000 0.468 188 L N 0.942 122.127 121.223 -0.063 0.000 2.638 188 L HA 0.174 4.514 4.340 0.001 0.000 0.273 188 L C 1.168 178.004 176.870 -0.058 0.000 1.147 188 L CA 1.601 56.432 54.840 -0.015 0.000 0.941 188 L CB -0.805 41.255 42.059 0.000 0.000 1.251 188 L HN 1.013 nan 8.230 nan 0.000 0.479 189 E N 0.413 120.574 120.200 -0.065 0.000 3.916 189 E HA -0.276 4.075 4.350 0.001 0.000 0.331 189 E C 0.026 176.574 176.600 -0.086 0.000 0.729 189 E CA 1.266 57.631 56.400 -0.058 0.000 1.222 189 E CB -0.353 29.331 29.700 -0.027 0.000 1.633 189 E HN 0.779 nan 8.360 nan 0.000 0.437 190 Q N -0.659 119.062 119.800 -0.131 0.000 2.297 190 Q HA 0.798 5.138 4.340 0.001 0.000 0.269 190 Q C -1.019 174.850 176.000 -0.217 0.000 1.051 190 Q CA -0.150 55.568 55.803 -0.140 0.000 0.869 190 Q CB 2.243 30.909 28.738 -0.120 0.000 1.346 190 Q HN 0.220 nan 8.270 nan 0.000 0.457 191 A N 1.931 124.634 122.820 -0.194 0.000 2.550 191 A HA 0.499 4.819 4.320 0.001 0.000 0.282 191 A C -1.339 176.136 177.584 -0.181 0.000 1.071 191 A CA -0.493 51.412 52.037 -0.221 0.000 0.838 191 A CB 0.713 19.517 19.000 -0.327 0.000 1.361 191 A HN 0.480 nan 8.150 nan 0.000 0.408 192 I N 2.350 122.838 120.570 -0.138 0.000 2.693 192 I HA 0.561 4.731 4.170 0.001 0.000 0.303 192 I C -0.354 175.684 176.117 -0.132 0.000 1.025 192 I CA -0.801 60.398 61.300 -0.168 0.000 1.086 192 I CB 1.879 39.775 38.000 -0.173 0.000 1.268 192 I HN 0.522 nan 8.210 nan 0.000 0.440 193 I N 4.604 125.044 120.570 -0.217 0.000 2.439 193 I HA 0.307 4.478 4.170 0.001 0.000 0.283 193 I C -1.040 174.985 176.117 -0.154 0.000 1.023 193 I CA -0.563 60.683 61.300 -0.089 0.000 1.100 193 I CB 1.431 39.394 38.000 -0.062 0.000 1.238 193 I HN 0.397 nan 8.210 nan 0.000 0.445 194 Y N 4.772 125.063 120.300 -0.015 0.000 2.403 194 Y HA 0.516 5.067 4.550 0.001 0.000 0.323 194 Y C 0.491 176.384 175.900 -0.011 0.000 1.226 194 Y CA -0.065 58.015 58.100 -0.032 0.000 1.235 194 Y CB 1.654 40.069 38.460 -0.076 0.000 1.248 194 Y HN 0.546 nan 8.280 nan 0.000 0.489 195 Q N 0.440 120.334 119.800 0.156 0.000 2.983 195 Q HA 0.857 5.197 4.340 0.001 0.000 0.366 195 Q C -1.119 174.935 176.000 0.090 0.000 0.772 195 Q CA -0.804 55.061 55.803 0.103 0.000 0.857 195 Q CB 1.584 30.372 28.738 0.083 0.000 1.286 195 Q HN 0.762 nan 8.270 nan 0.000 0.489 203 H N 2.242 121.416 119.070 0.175 0.000 3.298 203 H HA 0.561 5.118 4.556 0.001 0.000 0.328 203 H C -1.080 174.279 175.328 0.052 0.000 1.278 203 H CA -0.221 55.886 56.048 0.099 0.000 1.609 203 H CB 0.312 30.107 29.762 0.055 0.000 2.082 203 H HN 0.463 nan 8.280 nan 0.000 0.465 204 V N 1.595 121.487 119.914 -0.037 0.000 2.617 204 V HA 0.414 4.534 4.120 0.001 0.000 0.304 204 V C 1.426 177.434 176.094 -0.144 0.000 1.040 204 V CA 1.266 63.412 62.300 -0.257 0.000 1.149 204 V CB 0.589 32.193 31.823 -0.365 0.000 0.914 204 V HN 1.401 nan 8.190 nan 0.000 0.487 205 A N 3.225 125.959 122.820 -0.143 0.000 2.600 205 A HA 0.826 5.146 4.320 0.001 0.000 0.252 205 A C 0.524 178.063 177.584 -0.076 0.000 1.200 205 A CA 0.578 52.573 52.037 -0.071 0.000 0.981 205 A CB 0.499 19.491 19.000 -0.014 0.000 1.207 205 A HN 1.680 nan 8.150 nan 0.000 0.577 206 A N -1.463 121.282 122.820 -0.125 0.000 2.594 206 A HA 0.643 4.963 4.320 0.001 0.000 0.301 206 A C -0.645 176.839 177.584 -0.165 0.000 1.022 206 A CA 0.214 52.181 52.037 -0.117 0.000 0.738 206 A CB 0.013 18.965 19.000 -0.079 0.000 1.263 206 A HN 1.163 nan 8.150 nan 0.000 0.409 207 K N 1.152 121.459 120.400 -0.154 0.000 2.281 207 K HA 0.879 5.199 4.320 0.001 0.000 0.242 207 K C -0.854 175.632 176.600 -0.190 0.000 0.971 207 K CA -0.535 55.648 56.287 -0.174 0.000 0.834 207 K CB 1.252 33.664 32.500 -0.147 0.000 1.181 207 K HN 0.984 nan 8.250 nan 0.000 0.435 208 L N 2.965 124.038 121.223 -0.250 0.000 2.265 208 L HA 0.413 4.753 4.340 0.001 0.000 0.289 208 L C -2.234 174.516 176.870 -0.201 0.000 1.033 208 L CA -2.014 52.586 54.840 -0.401 0.000 0.814 208 L CB 1.668 43.275 42.059 -0.753 0.000 1.203 208 L HN 0.570 nan 8.230 nan 0.000 0.423 209 P HA 0.486 nan 4.420 nan 0.000 0.288 209 P C 0.447 177.810 177.300 0.104 0.000 1.267 209 P CA -0.107 63.016 63.100 0.038 0.000 0.815 209 P CB 1.989 33.719 31.700 0.050 0.000 0.989 210 G N 1.609 110.440 108.800 0.052 0.000 3.753 210 G HA2 -0.139 3.821 3.960 0.001 0.000 0.196 210 G HA3 -0.139 3.821 3.960 0.001 0.000 0.196 210 G C -0.517 174.362 174.900 -0.035 0.000 1.538 210 G CA -0.561 44.528 45.100 -0.018 0.000 1.040 210 G HN 0.617 nan 8.290 nan 0.000 0.427 211 H N 2.251 121.342 119.070 0.035 0.000 3.237 211 H HA 0.435 4.992 4.556 0.001 0.000 0.270 211 H C 1.417 176.736 175.328 -0.015 0.000 0.900 211 H CA 1.355 57.406 56.048 0.005 0.000 1.415 211 H CB 0.643 30.397 29.762 -0.012 0.000 1.484 211 H HN 0.730 nan 8.280 nan 0.000 0.540 212 K N 1.987 122.427 120.400 0.067 0.000 2.476 212 K HA 0.294 4.615 4.320 0.001 0.000 0.196 212 K C 0.645 177.259 176.600 0.024 0.000 1.025 212 K CA 0.584 56.889 56.287 0.029 0.000 1.138 212 K CB 0.501 33.003 32.500 0.002 0.000 0.860 212 K HN 0.586 nan 8.250 nan 0.000 0.515 213 S N -1.383 114.341 115.700 0.041 0.000 2.683 213 S HA 0.548 5.018 4.470 0.001 0.000 0.269 213 S C -1.826 172.771 174.600 -0.005 0.000 1.165 213 S CA -0.641 57.563 58.200 0.007 0.000 0.840 213 S CB 0.300 63.493 63.200 -0.013 0.000 1.169 213 S HN 0.208 nan 8.310 nan 0.000 0.490 214 L N 2.661 123.863 121.223 -0.035 0.000 2.534 214 L HA 0.293 4.633 4.340 0.001 0.000 0.271 214 L C 0.275 177.095 176.870 -0.083 0.000 1.178 214 L CA 0.884 55.692 54.840 -0.053 0.000 0.907 214 L CB -0.660 41.369 42.059 -0.049 0.000 1.164 214 L HN 0.464 nan 8.230 nan 0.000 0.482 215 I N 4.030 124.540 120.570 -0.100 0.000 3.004 215 I HA 0.140 4.310 4.170 0.001 0.000 0.287 215 I C 1.205 177.265 176.117 -0.095 0.000 1.144 215 I CA -0.124 61.104 61.300 -0.119 0.000 1.353 215 I CB 0.479 38.339 38.000 -0.232 0.000 1.417 215 I HN 0.661 nan 8.210 nan 0.000 0.602 216 R N 0.847 121.297 120.500 -0.083 0.000 2.635 216 R HA 0.265 4.605 4.340 0.001 0.000 0.241 216 R C -0.388 175.931 176.300 0.032 0.000 0.941 216 R CA 0.077 56.135 56.100 -0.071 0.000 1.014 216 R CB 0.918 31.075 30.300 -0.238 0.000 1.517 216 R HN 0.578 nan 8.270 nan 0.000 0.594 217 S N 0.534 116.257 115.700 0.040 0.000 2.546 217 S HA 0.579 5.049 4.470 0.001 0.000 0.274 217 S C -1.265 173.380 174.600 0.074 0.000 1.121 217 S CA -0.571 57.676 58.200 0.078 0.000 0.887 217 S CB 2.434 65.688 63.200 0.090 0.000 1.094 217 S HN 0.022 nan 8.310 nan 0.000 0.474 218 I N 2.369 123.003 120.570 0.107 0.000 2.534 218 I HA 0.467 4.637 4.170 0.001 0.000 0.288 218 I C -0.699 175.540 176.117 0.204 0.000 1.077 218 I CA -0.336 61.039 61.300 0.126 0.000 1.051 218 I CB 1.826 39.888 38.000 0.104 0.000 1.234 218 I HN 0.513 nan 8.210 nan 0.000 0.425 219 S N 5.571 121.426 115.700 0.259 0.000 2.538 219 S HA 0.481 4.951 4.470 0.001 0.000 0.288 219 S C -1.347 173.592 174.600 0.566 0.000 1.108 219 S CA -0.631 57.826 58.200 0.428 0.000 0.971 219 S CB 2.483 65.912 63.200 0.383 0.000 1.041 219 S HN 0.551 nan 8.310 nan 0.000 0.483 220 W N 3.207 124.718 121.300 0.351 0.000 2.429 220 W HA 0.619 5.279 4.660 0.001 0.000 0.314 220 W C -0.023 176.475 176.519 -0.035 0.000 1.062 220 W CA -1.255 56.201 57.345 0.185 0.000 1.211 220 W CB 1.018 30.567 29.460 0.147 0.000 1.305 220 W HN 0.806 nan 8.180 nan 0.000 0.476 221 A N 8.126 130.911 122.820 -0.059 0.000 2.524 221 A HA 0.174 4.494 4.320 0.001 0.000 0.250 221 A C -1.452 176.084 177.584 -0.079 0.000 1.078 221 A CA -0.587 51.121 52.037 -0.547 0.000 0.761 221 A CB -0.011 18.605 19.000 -0.640 0.000 1.012 221 A HN 0.484 nan 8.150 nan 0.000 0.500 222 P HA -0.152 nan 4.420 nan 0.000 0.227 222 P C 0.796 178.064 177.300 -0.054 0.000 1.145 222 P CA 1.429 64.504 63.100 -0.042 0.000 0.769 222 P CB -0.454 31.224 31.700 -0.037 0.000 0.769 229 Q N 3.953 123.887 119.800 0.224 0.000 2.241 229 Q HA 0.851 5.191 4.340 0.001 0.000 0.262 229 Q C -1.322 174.761 176.000 0.138 0.000 1.014 229 Q CA -1.391 54.521 55.803 0.182 0.000 0.885 229 Q CB 2.848 31.826 28.738 0.399 0.000 1.311 229 Q HN 0.699 nan 8.270 nan 0.000 0.461 230 L N -1.744 119.472 121.223 -0.010 0.000 2.434 230 L HA 0.722 5.062 4.340 0.001 0.000 0.260 230 L C -1.126 175.623 176.870 -0.202 0.000 0.983 230 L CA -0.774 54.023 54.840 -0.072 0.000 0.820 230 L CB 1.366 43.455 42.059 0.050 0.000 1.361 230 L HN 0.530 nan 8.230 nan 0.000 0.410 231 I N 1.135 121.631 120.570 -0.124 0.000 2.740 231 I HA 0.924 5.094 4.170 0.001 0.000 0.303 231 I C -0.244 176.015 176.117 0.237 0.000 1.044 231 I CA -0.916 60.353 61.300 -0.051 0.000 1.064 231 I CB 2.201 40.001 38.000 -0.332 0.000 1.249 231 I HN 0.943 nan 8.210 nan 0.000 0.433 232 A N 2.473 125.482 122.820 0.315 0.000 2.454 232 A HA 0.894 5.214 4.320 0.001 0.000 0.302 232 A C -0.618 177.054 177.584 0.148 0.000 1.079 232 A CA -0.522 51.645 52.037 0.215 0.000 0.731 232 A CB 1.994 21.036 19.000 0.071 0.000 1.299 232 A HN 0.722 nan 8.150 nan 0.000 0.413 233 T N -1.332 113.304 114.554 0.137 0.000 2.993 233 T HA 0.638 4.988 4.350 0.001 0.000 0.312 233 T C -0.157 174.599 174.700 0.094 0.000 1.115 233 T CA 0.125 62.309 62.100 0.140 0.000 1.027 233 T CB 1.445 70.482 68.868 0.282 0.000 1.116 233 T HN 1.642 nan 8.240 nan 0.000 0.464 234 G N 1.645 110.478 108.800 0.055 0.000 2.607 234 G HA2 0.496 4.456 3.960 0.001 0.000 0.332 234 G HA3 0.496 4.456 3.960 0.001 0.000 0.332 234 G C 0.285 175.191 174.900 0.009 0.000 1.046 234 G CA -0.575 44.542 45.100 0.029 0.000 1.099 234 G HN 1.056 nan 8.290 nan 0.000 0.451 235 C N 2.074 121.401 119.300 0.045 0.000 2.480 235 C HA 0.672 5.132 4.460 0.001 0.000 0.358 235 C C 1.955 176.908 174.990 -0.063 0.000 1.309 235 C CA 0.330 59.373 59.018 0.041 0.000 2.465 235 C CB 1.097 28.944 27.740 0.178 0.000 2.379 235 C HN 0.847 nan 8.230 nan 0.000 0.642 236 K N 0.884 121.228 120.400 -0.093 0.000 2.243 236 K HA -0.032 4.288 4.320 0.001 0.000 0.201 236 K C 1.050 177.606 176.600 -0.073 0.000 1.051 236 K CA 1.763 57.964 56.287 -0.144 0.000 0.970 236 K CB -0.817 31.587 32.500 -0.160 0.000 0.755 236 K HN 0.944 nan 8.250 nan 0.000 0.465 237 D N -1.421 118.959 120.400 -0.034 0.000 2.403 237 D HA 0.109 4.749 4.640 0.001 0.000 0.227 237 D C 1.072 177.359 176.300 -0.022 0.000 0.995 237 D CA 0.821 54.808 54.000 -0.021 0.000 0.928 237 D CB -0.543 40.252 40.800 -0.008 0.000 0.887 237 D HN 0.659 nan 8.370 nan 0.000 0.529 238 G N 0.061 108.845 108.800 -0.026 0.000 2.131 238 G HA2 -0.255 3.705 3.960 0.001 0.000 0.223 238 G HA3 -0.255 3.705 3.960 0.001 0.000 0.223 238 G C 0.040 174.932 174.900 -0.012 0.000 0.990 238 G CA -0.060 45.032 45.100 -0.013 0.000 0.671 238 G HN 0.760 nan 8.290 nan 0.000 0.521 239 R N -1.408 119.076 120.500 -0.027 0.000 2.707 239 R HA 0.811 5.151 4.340 0.001 0.000 0.272 239 R C -0.899 175.358 176.300 -0.073 0.000 1.011 239 R CA -1.298 54.771 56.100 -0.052 0.000 0.893 239 R CB 0.535 30.789 30.300 -0.076 0.000 1.233 239 R HN 0.122 nan 8.270 nan 0.000 0.464 240 I N 1.080 121.573 120.570 -0.129 0.000 2.315 240 I HA 0.650 4.820 4.170 0.001 0.000 0.291 240 I C 0.578 176.542 176.117 -0.256 0.000 1.006 240 I CA -0.118 61.077 61.300 -0.176 0.000 1.265 240 I CB 1.355 39.193 38.000 -0.270 0.000 1.387 240 I HN 0.851 nan 8.210 nan 0.000 0.475 241 R N 5.624 126.006 120.500 -0.197 0.000 2.532 241 R HA 0.876 5.217 4.340 0.001 0.000 0.295 241 R C -1.033 175.079 176.300 -0.314 0.000 0.968 241 R CA -0.502 55.398 56.100 -0.333 0.000 0.916 241 R CB 0.846 30.949 30.300 -0.329 0.000 1.124 241 R HN 0.582 nan 8.270 nan 0.000 0.463 242 I N 2.632 122.902 120.570 -0.500 0.000 2.382 242 I HA 0.486 4.656 4.170 0.001 0.000 0.286 242 I C -0.929 174.930 176.117 -0.429 0.000 1.002 242 I CA -0.570 60.520 61.300 -0.350 0.000 1.135 242 I CB 1.544 39.231 38.000 -0.521 0.000 1.288 242 I HN 0.645 nan 8.210 nan 0.000 0.448 243 F N 5.122 124.991 119.950 -0.136 0.000 2.422 243 F HA 0.519 5.046 4.527 0.001 0.000 0.333 243 F C 0.435 176.170 175.800 -0.108 0.000 1.095 243 F CA -0.784 57.141 58.000 -0.126 0.000 1.038 243 F CB 1.377 40.302 39.000 -0.126 0.000 1.156 243 F HN 0.260 nan 8.300 nan 0.000 0.483 244 K N 4.798 125.236 120.400 0.063 0.000 2.449 244 K HA 0.554 4.874 4.320 0.001 0.000 0.257 244 K C -1.329 175.284 176.600 0.022 0.000 0.989 244 K CA -0.295 56.010 56.287 0.030 0.000 0.916 244 K CB 0.613 33.076 32.500 -0.062 0.000 1.136 244 K HN 0.675 nan 8.250 nan 0.000 0.439 245 I N 3.563 124.166 120.570 0.055 0.000 2.385 245 I HA 0.231 4.402 4.170 0.001 0.000 0.294 245 I C -0.062 176.123 176.117 0.113 0.000 0.988 245 I CA -0.479 60.854 61.300 0.055 0.000 1.265 245 I CB 1.981 40.001 38.000 0.034 0.000 1.388 245 I HN 0.596 nan 8.210 nan 0.000 0.480 246 T N 3.114 117.716 114.554 0.080 0.000 2.932 246 T HA 0.724 5.074 4.350 0.001 0.000 0.289 246 T C 0.104 174.859 174.700 0.092 0.000 1.039 246 T CA -0.037 62.126 62.100 0.105 0.000 1.024 246 T CB 1.664 70.563 68.868 0.051 0.000 1.090 246 T HN 0.913 nan 8.240 nan 0.000 0.496 292 L N 0.125 121.349 121.223 0.002 0.000 2.408 292 L HA 0.539 4.879 4.340 0.001 0.000 0.268 292 L C -0.704 176.183 176.870 0.030 0.000 0.986 292 L CA -0.634 54.224 54.840 0.029 0.000 0.820 292 L CB 1.931 44.018 42.059 0.047 0.000 1.303 292 L HN 0.667 nan 8.230 nan 0.000 0.411 293 Q N 1.277 121.092 119.800 0.025 0.000 2.814 293 Q HA 0.787 5.128 4.340 0.001 0.000 0.283 293 Q C -1.312 174.638 176.000 -0.085 0.000 1.071 293 Q CA -0.829 54.955 55.803 -0.032 0.000 0.849 293 Q CB 3.338 32.027 28.738 -0.081 0.000 1.437 293 Q HN 0.394 nan 8.270 nan 0.000 0.492 294 V N -0.189 119.592 119.914 -0.222 0.000 3.049 294 V HA 0.546 4.666 4.120 0.001 0.000 0.309 294 V C -2.085 173.795 176.094 -0.357 0.000 1.148 294 V CA -0.378 61.631 62.300 -0.484 0.000 0.990 294 V CB 2.404 33.833 31.823 -0.657 0.000 1.039 294 V HN 0.807 nan 8.190 nan 0.000 0.430 295 E N 4.610 124.559 120.200 -0.417 0.000 2.621 295 E HA 0.477 4.827 4.350 0.001 0.000 0.263 295 E C -1.252 175.136 176.600 -0.354 0.000 1.033 295 E CA -0.098 56.125 56.400 -0.295 0.000 0.778 295 E CB 1.695 31.279 29.700 -0.193 0.000 1.426 295 E HN 0.721 nan 8.360 nan 0.000 0.394 296 L N 3.119 124.151 121.223 -0.318 0.000 2.295 296 L HA 0.618 4.958 4.340 0.001 0.000 0.285 296 L C -1.726 174.982 176.870 -0.269 0.000 1.035 296 L CA -0.599 54.045 54.840 -0.327 0.000 0.806 296 L CB 0.593 42.474 42.059 -0.296 0.000 1.214 296 L HN 0.398 nan 8.230 nan 0.000 0.426 297 L N 4.213 125.243 121.223 -0.321 0.000 2.365 297 L HA 0.590 4.930 4.340 0.001 0.000 0.273 297 L C 0.353 177.106 176.870 -0.196 0.000 1.000 297 L CA 0.006 54.674 54.840 -0.287 0.000 0.819 297 L CB 1.868 43.615 42.059 -0.520 0.000 1.284 297 L HN 0.719 nan 8.230 nan 0.000 0.418 306 E N 0.024 120.267 120.200 0.072 0.000 2.146 306 E HA 0.536 4.886 4.350 0.001 0.000 0.282 306 E C -0.248 176.384 176.600 0.054 0.000 0.989 306 E CA -0.493 55.919 56.400 0.021 0.000 0.799 306 E CB 1.564 31.250 29.700 -0.024 0.000 1.088 306 E HN 0.284 nan 8.360 nan 0.000 0.397 307 V N 5.211 125.126 119.914 0.002 0.000 2.686 307 V HA 0.011 4.131 4.120 0.001 0.000 0.295 307 V C 0.038 176.129 176.094 -0.007 0.000 1.055 307 V CA 0.269 62.602 62.300 0.056 0.000 1.050 307 V CB 0.930 32.776 31.823 0.037 0.000 0.984 307 V HN 0.898 nan 8.190 nan 0.000 0.482 308 W N 1.371 122.688 121.300 0.029 0.000 4.019 308 W HA 0.287 4.948 4.660 0.001 0.000 0.212 308 W C 1.187 177.720 176.519 0.023 0.000 0.900 308 W CA 0.308 57.668 57.345 0.025 0.000 2.352 308 W CB 0.335 29.807 29.460 0.020 0.000 1.066 308 W HN 0.476 nan 8.180 nan 0.000 0.765 309 S N 0.711 116.594 115.700 0.305 0.000 2.472 309 S HA 0.669 5.140 4.470 0.001 0.000 0.303 309 S C -1.323 173.338 174.600 0.101 0.000 1.099 309 S CA -0.570 57.740 58.200 0.183 0.000 1.077 309 S CB 1.249 64.536 63.200 0.145 0.000 1.031 309 S HN -0.130 nan 8.310 nan 0.000 0.487 310 V N 3.510 123.458 119.914 0.057 0.000 2.709 310 V HA 0.864 4.984 4.120 0.001 0.000 0.308 310 V C -0.686 175.372 176.094 -0.060 0.000 1.062 310 V CA -0.172 62.113 62.300 -0.026 0.000 0.901 310 V CB 2.241 34.025 31.823 -0.064 0.000 1.003 310 V HN 0.879 nan 8.190 nan 0.000 0.425 311 S N 4.922 120.534 115.700 -0.146 0.000 2.541 311 S HA 0.742 5.212 4.470 0.001 0.000 0.271 311 S C -1.664 172.819 174.600 -0.195 0.000 1.133 311 S CA -0.526 57.614 58.200 -0.100 0.000 0.876 311 S CB 1.247 64.439 63.200 -0.013 0.000 1.105 311 S HN 0.657 nan 8.310 nan 0.000 0.470 312 W N 2.714 124.079 121.300 0.108 0.000 2.578 312 W HA 0.540 5.200 4.660 0.001 0.000 0.364 312 W C 0.646 177.200 176.519 0.058 0.000 1.144 312 W CA -0.544 56.867 57.345 0.110 0.000 1.242 312 W CB 0.817 30.357 29.460 0.133 0.000 1.382 312 W HN 0.833 nan 8.180 nan 0.000 0.625 313 N N -0.081 118.827 118.700 0.347 0.000 2.776 313 N HA 0.318 5.059 4.740 0.001 0.000 0.319 313 N C 0.366 175.957 175.510 0.134 0.000 1.316 313 N CA -0.508 52.639 53.050 0.163 0.000 0.890 313 N CB -0.344 38.207 38.487 0.106 0.000 1.165 313 N HN 0.477 nan 8.380 nan 0.000 0.596 314 L N -3.336 117.916 121.223 0.049 0.000 2.162 314 L HA 0.375 4.716 4.340 0.001 0.000 0.205 314 L C 0.365 177.245 176.870 0.017 0.000 1.086 314 L CA 0.971 55.819 54.840 0.014 0.000 0.778 314 L CB -0.885 41.146 42.059 -0.046 0.000 0.928 314 L HN 0.755 nan 8.230 nan 0.000 0.446 315 T N -4.176 110.395 114.554 0.029 0.000 2.923 315 T HA 0.629 4.979 4.350 0.001 0.000 0.311 315 T C 0.489 175.217 174.700 0.046 0.000 1.183 315 T CA -0.294 61.820 62.100 0.023 0.000 1.020 315 T CB 1.503 70.373 68.868 0.004 0.000 1.165 315 T HN 0.685 nan 8.240 nan 0.000 0.482 316 G N 1.247 110.073 108.800 0.043 0.000 2.199 316 G HA2 -0.264 3.696 3.960 0.001 0.000 0.254 316 G HA3 -0.264 3.696 3.960 0.001 0.000 0.254 316 G C 0.523 175.495 174.900 0.121 0.000 0.982 316 G CA 0.410 45.544 45.100 0.057 0.000 0.632 316 G HN 1.996 nan 8.290 nan 0.000 0.529 317 T N 0.406 115.053 114.554 0.154 0.000 3.361 317 T HA -0.235 4.115 4.350 0.001 0.000 0.417 317 T C 0.637 175.659 174.700 0.537 0.000 0.769 317 T CA 1.269 63.540 62.100 0.285 0.000 2.085 317 T CB -1.225 67.685 68.868 0.069 0.000 1.689 317 T HN 0.930 nan 8.240 nan 0.000 0.639 318 I N 1.547 122.374 120.570 0.428 0.000 2.352 318 I HA 0.370 4.540 4.170 0.001 0.000 0.290 318 I C 0.571 176.896 176.117 0.347 0.000 1.036 318 I CA -0.857 60.657 61.300 0.356 0.000 1.336 318 I CB 0.885 38.993 38.000 0.180 0.000 1.407 318 I HN 0.226 nan 8.210 nan 0.000 0.497 319 L N 6.184 127.568 121.223 0.268 0.000 2.399 319 L HA 0.426 4.766 4.340 0.001 0.000 0.266 319 L C -0.099 176.816 176.870 0.074 0.000 1.114 319 L CA 0.527 55.270 54.840 -0.161 0.000 0.804 319 L CB 1.516 43.325 42.059 -0.417 0.000 1.146 319 L HN 0.542 nan 8.230 nan 0.000 0.451 320 S N 2.067 117.736 115.700 -0.052 0.000 2.733 320 S HA 0.384 4.854 4.470 0.001 0.000 0.307 320 S C -0.638 174.010 174.600 0.080 0.000 1.127 320 S CA -0.616 57.605 58.200 0.034 0.000 1.097 320 S CB 0.999 64.190 63.200 -0.014 0.000 1.003 320 S HN 0.726 nan 8.310 nan 0.000 0.477 321 S N 2.794 118.627 115.700 0.222 0.000 2.475 321 S HA 0.781 5.251 4.470 0.001 0.000 0.281 321 S C -0.196 174.488 174.600 0.141 0.000 1.198 321 S CA -0.613 57.714 58.200 0.213 0.000 1.063 321 S CB 0.869 64.296 63.200 0.378 0.000 0.972 321 S HN 0.859 nan 8.310 nan 0.000 0.486 322 A N 3.464 126.359 122.820 0.126 0.000 2.356 322 A HA 0.925 5.246 4.320 0.001 0.000 0.310 322 A C 0.260 177.953 177.584 0.180 0.000 1.075 322 A CA -0.346 51.760 52.037 0.115 0.000 0.746 322 A CB 1.397 20.444 19.000 0.079 0.000 1.221 322 A HN 1.402 nan 8.150 nan 0.000 0.443 323 G N -1.020 107.882 108.800 0.170 0.000 2.870 323 G HA2 0.514 4.474 3.960 0.001 0.000 0.299 323 G HA3 0.514 4.474 3.960 0.001 0.000 0.299 323 G C 0.162 175.189 174.900 0.213 0.000 1.324 323 G CA 0.585 45.840 45.100 0.258 0.000 0.808 323 G HN 0.793 nan 8.290 nan 0.000 0.535 324 D N -0.897 119.660 120.400 0.262 0.000 2.363 324 D HA 0.055 4.696 4.640 0.001 0.000 0.226 324 D C 1.599 177.960 176.300 0.101 0.000 1.020 324 D CA 1.279 55.385 54.000 0.177 0.000 0.892 324 D CB -0.133 40.798 40.800 0.218 0.000 0.900 324 D HN 0.410 nan 8.370 nan 0.000 0.531 325 D N 0.226 120.683 120.400 0.096 0.000 2.158 325 D HA -0.007 4.634 4.640 0.001 0.000 0.197 325 D C 1.891 178.217 176.300 0.043 0.000 0.995 325 D CA 2.407 56.446 54.000 0.065 0.000 0.846 325 D CB -0.408 40.432 40.800 0.067 0.000 0.941 325 D HN 0.706 nan 8.370 nan 0.000 0.456 326 G N -1.886 106.937 108.800 0.039 0.000 2.145 326 G HA2 0.155 4.115 3.960 0.001 0.000 0.176 326 G HA3 0.155 4.115 3.960 0.001 0.000 0.176 326 G C 0.215 175.119 174.900 0.006 0.000 1.013 326 G CA 0.733 45.841 45.100 0.013 0.000 0.689 326 G HN 0.771 nan 8.290 nan 0.000 0.506 327 K N -1.356 119.053 120.400 0.015 0.000 2.548 327 K HA 0.973 5.294 4.320 0.001 0.000 0.282 327 K C -0.833 175.771 176.600 0.007 0.000 1.006 327 K CA -0.013 56.275 56.287 0.002 0.000 0.892 327 K CB 2.203 34.701 32.500 -0.003 0.000 1.499 327 K HN 1.282 nan 8.250 nan 0.000 0.433 328 V N 2.474 122.378 119.914 -0.016 0.000 2.540 328 V HA 0.658 4.779 4.120 0.001 0.000 0.302 328 V C -0.527 175.522 176.094 -0.074 0.000 1.035 328 V CA -0.918 61.370 62.300 -0.020 0.000 0.873 328 V CB 1.527 33.337 31.823 -0.023 0.000 0.992 328 V HN 0.827 nan 8.190 nan 0.000 0.428 329 R N 5.136 125.579 120.500 -0.097 0.000 2.637 329 R HA 0.794 5.134 4.340 0.001 0.000 0.291 329 R C -1.584 174.457 176.300 -0.431 0.000 0.963 329 R CA -0.826 55.086 56.100 -0.314 0.000 0.901 329 R CB 2.291 32.350 30.300 -0.402 0.000 1.160 329 R HN 0.522 nan 8.270 nan 0.000 0.457 330 L N 1.707 122.574 121.223 -0.593 0.000 2.362 330 L HA 0.590 4.930 4.340 0.001 0.000 0.275 330 L C -1.225 175.357 176.870 -0.481 0.000 0.998 330 L CA -0.860 53.745 54.840 -0.392 0.000 0.820 330 L CB 1.219 43.177 42.059 -0.168 0.000 1.270 330 L HN 0.484 nan 8.230 nan 0.000 0.415 331 W N 1.854 123.199 121.300 0.075 0.000 2.736 331 W HA 0.833 5.494 4.660 0.001 0.000 0.335 331 W C 0.109 176.709 176.519 0.136 0.000 1.059 331 W CA -0.503 56.923 57.345 0.135 0.000 1.226 331 W CB 1.345 30.953 29.460 0.247 0.000 1.416 331 W HN 0.487 nan 8.180 nan 0.000 0.505 332 K N 0.664 121.195 120.400 0.218 0.000 2.316 332 K HA 1.003 5.323 4.320 0.001 0.000 0.234 332 K C -0.715 175.628 176.600 -0.428 0.000 1.054 332 K CA -0.621 55.645 56.287 -0.035 0.000 0.879 332 K CB 0.861 33.350 32.500 -0.017 0.000 1.252 332 K HN 0.916 nan 8.250 nan 0.000 0.471 333 A N 0.988 123.466 122.820 -0.571 0.000 2.312 333 A HA 0.658 4.979 4.320 0.001 0.000 0.326 333 A C 0.678 178.142 177.584 -0.201 0.000 1.172 333 A CA 0.247 51.882 52.037 -0.670 0.000 0.821 333 A CB 0.085 18.733 19.000 -0.588 0.000 1.166 333 A HN 1.295 nan 8.150 nan 0.000 0.493 334 T N -0.816 113.690 114.554 -0.081 0.000 2.788 334 T HA 0.171 4.522 4.350 0.001 0.000 0.280 334 T C 0.971 175.745 174.700 0.123 0.000 0.984 334 T CA 0.079 62.202 62.100 0.038 0.000 0.972 334 T CB 0.157 69.066 68.868 0.069 0.000 1.039 334 T HN 0.587 nan 8.240 nan 0.000 0.530 335 Y N 0.455 120.752 120.300 -0.004 0.000 2.556 335 Y HA -0.125 4.425 4.550 0.001 0.000 0.290 335 Y C 2.116 178.029 175.900 0.021 0.000 1.149 335 Y CA 0.769 58.873 58.100 0.008 0.000 1.329 335 Y CB 0.070 38.535 38.460 0.009 0.000 0.975 335 Y HN 0.786 nan 8.280 nan 0.000 0.561 336 S N -1.703 114.051 115.700 0.090 0.000 2.749 336 S HA 0.179 4.649 4.470 0.001 0.000 0.246 336 S C 0.123 174.751 174.600 0.047 0.000 1.023 336 S CA 0.078 58.277 58.200 -0.001 0.000 1.012 336 S CB -0.546 62.642 63.200 -0.021 0.000 0.942 336 S HN 0.680 nan 8.310 nan 0.000 0.531 337 N N 0.187 118.943 118.700 0.094 0.000 2.936 337 N HA -0.197 4.544 4.740 0.001 0.000 0.236 337 N C -0.408 175.270 175.510 0.279 0.000 0.930 337 N CA 1.037 54.194 53.050 0.179 0.000 0.966 337 N CB -0.960 37.625 38.487 0.163 0.000 1.090 337 N HN 0.699 nan 8.380 nan 0.000 0.592 338 E N 0.520 120.831 120.200 0.185 0.000 2.331 338 E HA 0.355 4.706 4.350 0.001 0.000 0.272 338 E C -0.685 176.109 176.600 0.323 0.000 1.036 338 E CA -0.083 56.451 56.400 0.225 0.000 0.864 338 E CB 0.518 30.285 29.700 0.110 0.000 1.035 338 E HN 0.112 nan 8.360 nan 0.000 0.408 339 F N 3.156 123.129 119.950 0.038 0.000 2.385 339 F HA 0.381 4.909 4.527 0.001 0.000 0.336 339 F C 0.461 176.369 175.800 0.179 0.000 1.100 339 F CA -0.737 57.329 58.000 0.111 0.000 1.116 339 F CB 1.328 40.369 39.000 0.069 0.000 1.166 339 F HN 0.263 nan 8.300 nan 0.000 0.511 340 K N 2.197 122.821 120.400 0.375 0.000 2.375 340 K HA 0.396 4.717 4.320 0.001 0.000 0.249 340 K C -1.549 175.328 176.600 0.461 0.000 0.942 340 K CA -0.685 55.830 56.287 0.380 0.000 0.806 340 K CB 1.644 34.254 32.500 0.183 0.000 1.227 340 K HN 0.679 nan 8.250 nan 0.000 0.430 341 C N 6.441 125.956 119.300 0.358 0.000 2.482 341 C HA 0.305 4.766 4.460 0.001 0.000 0.378 341 C C 1.360 176.259 174.990 -0.153 0.000 1.284 341 C CA -0.383 58.506 59.018 -0.215 0.000 1.826 341 C CB -1.321 26.101 27.740 -0.530 0.000 2.473 341 C HN 0.968 nan 8.230 nan 0.000 0.562 342 M N 4.230 123.722 119.600 -0.179 0.000 2.216 342 M HA 0.100 4.580 4.480 0.001 0.000 0.264 342 M C 0.919 177.142 176.300 -0.127 0.000 1.080 342 M CA 0.881 56.117 55.300 -0.108 0.000 1.153 342 M CB -0.448 32.106 32.600 -0.077 0.000 1.356 342 M HN 0.806 nan 8.290 nan 0.000 0.432 343 S N -1.406 114.184 115.700 -0.184 0.000 2.587 343 S HA 0.704 5.174 4.470 0.001 0.000 0.269 343 S C -0.923 173.568 174.600 -0.183 0.000 1.154 343 S CA -1.207 56.905 58.200 -0.146 0.000 0.824 343 S CB 2.127 65.270 63.200 -0.096 0.000 1.118 343 S HN -0.031 nan 8.310 nan 0.000 0.462 344 V N 0.851 120.686 119.914 -0.132 0.000 2.876 344 V HA 0.658 4.779 4.120 0.001 0.000 0.312 344 V C -1.407 174.640 176.094 -0.078 0.000 1.085 344 V CA -0.717 61.508 62.300 -0.123 0.000 0.945 344 V CB 1.713 33.468 31.823 -0.112 0.000 1.017 344 V HN 0.875 nan 8.190 nan 0.000 0.428 345 I N 2.471 123.001 120.570 -0.066 0.000 2.439 345 I HA 0.504 4.674 4.170 0.001 0.000 0.285 345 I C 0.319 176.417 176.117 -0.032 0.000 1.021 345 I CA -0.126 61.148 61.300 -0.043 0.000 1.091 345 I CB 2.067 40.044 38.000 -0.039 0.000 1.242 345 I HN 0.736 nan 8.210 nan 0.000 0.439 346 T N 2.030 116.569 114.554 -0.025 0.000 2.928 346 T HA 0.775 5.125 4.350 0.001 0.000 0.284 346 T C 0.362 175.052 174.700 -0.017 0.000 1.008 346 T CA -0.753 61.336 62.100 -0.018 0.000 1.057 346 T CB 1.969 70.828 68.868 -0.015 0.000 1.018 346 T HN 0.638 nan 8.240 nan 0.000 0.493 347 A N 0.332 123.142 122.820 -0.016 0.000 2.812 347 A HA 0.665 4.985 4.320 0.001 0.000 0.294 347 A C 0.982 178.557 177.584 -0.015 0.000 1.014 347 A CA -0.250 51.776 52.037 -0.018 0.000 1.024 347 A CB -0.934 18.050 19.000 -0.025 0.000 1.162 347 A HN 1.232 nan 8.150 nan 0.000 0.511 348 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 348 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 348 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 348 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481