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 3l9m_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ESPAQNTAHL DQFERIKTLG TGSFGRVMLV DATA SEQUENCE KHKETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYAPGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLMIDQQGYI KVTDFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.595 176.600 -0.009 0.000 1.382 11 E CA 0.000 56.401 56.400 0.001 0.000 0.976 11 E CB 0.000 29.707 29.700 0.011 0.000 0.812 12 Q N -0.298 119.497 119.800 -0.008 0.000 2.137 12 Q HA 0.210 4.453 4.340 -0.161 0.000 0.198 12 Q C 2.387 178.386 176.000 -0.002 0.000 0.960 12 Q CA 2.823 58.618 55.803 -0.014 0.000 0.847 12 Q CB -1.085 27.643 28.738 -0.018 0.000 0.915 12 Q HN 1.275 nan 8.270 nan 0.000 0.448 13 E N 1.210 121.412 120.200 0.003 0.000 2.085 13 E HA -0.211 4.042 4.350 -0.161 0.000 0.194 13 E C 2.383 178.997 176.600 0.024 0.000 0.994 13 E CA 2.289 58.696 56.400 0.011 0.000 0.801 13 E CB -1.019 28.687 29.700 0.010 0.000 0.743 13 E HN 1.057 nan 8.360 nan 0.000 0.453 14 S N 0.123 115.835 115.700 0.020 0.000 2.368 14 S HA -0.142 4.231 4.470 -0.161 0.000 0.225 14 S C 2.262 176.901 174.600 0.064 0.000 1.030 14 S CA 1.389 59.609 58.200 0.032 0.000 0.999 14 S CB -0.555 62.646 63.200 0.001 0.000 0.844 14 S HN 0.386 nan 8.310 nan 0.000 0.459 15 V N 2.419 122.353 119.914 0.033 0.000 2.295 15 V HA -0.179 3.845 4.120 -0.161 0.000 0.246 15 V C 2.802 178.975 176.094 0.132 0.000 1.049 15 V CA 2.269 64.611 62.300 0.070 0.000 1.024 15 V CB -0.743 31.086 31.823 0.009 0.000 0.648 15 V HN 0.540 nan 8.190 nan 0.000 0.447 16 K N -0.069 120.373 120.400 0.069 0.000 2.097 16 K HA -0.188 4.036 4.320 -0.161 0.000 0.206 16 K C 2.284 178.919 176.600 0.059 0.000 1.049 16 K CA 1.702 58.020 56.287 0.052 0.000 0.933 16 K CB -0.161 32.353 32.500 0.023 0.000 0.717 16 K HN 0.613 nan 8.250 nan 0.000 0.442 17 E N 0.439 120.683 120.200 0.072 0.000 2.106 17 E HA -0.187 4.067 4.350 -0.161 0.000 0.192 17 E C 1.583 178.238 176.600 0.092 0.000 0.984 17 E CA 1.214 57.654 56.400 0.066 0.000 0.806 17 E CB -0.886 28.853 29.700 0.065 0.000 0.750 17 E HN 0.466 nan 8.360 nan 0.000 0.458 18 F N 0.921 120.870 119.950 -0.000 0.000 2.102 18 F HA -0.009 4.424 4.527 -0.156 0.000 0.298 18 F C 2.162 177.994 175.800 0.054 0.000 1.105 18 F CA 1.637 59.646 58.000 0.014 0.000 1.239 18 F CB -0.146 38.836 39.000 -0.030 0.000 0.991 18 F HN 0.141 nan 8.300 nan 0.000 0.474 19 L N -0.181 121.032 121.223 -0.017 0.000 2.201 19 L HA -0.118 4.126 4.340 -0.161 0.000 0.212 19 L C 2.757 179.544 176.870 -0.138 0.000 1.105 19 L CA 0.829 55.600 54.840 -0.115 0.000 0.775 19 L CB -1.215 40.854 42.059 0.017 0.000 0.913 19 L HN 0.263 nan 8.230 nan 0.000 0.440 20 A N 0.684 123.458 122.820 -0.077 0.000 1.858 20 A HA -0.233 3.991 4.320 -0.161 0.000 0.216 20 A C 2.348 179.888 177.584 -0.074 0.000 1.190 20 A CA 1.814 53.816 52.037 -0.057 0.000 0.617 20 A CB -0.363 18.624 19.000 -0.023 0.000 0.827 20 A HN 0.289 nan 8.150 nan 0.000 0.443 21 K N -0.333 120.011 120.400 -0.093 0.000 2.097 21 K HA -0.024 4.200 4.320 -0.161 0.000 0.206 21 K C 2.281 178.818 176.600 -0.105 0.000 1.049 21 K CA 1.065 57.303 56.287 -0.082 0.000 0.933 21 K CB -0.337 32.121 32.500 -0.070 0.000 0.717 21 K HN 0.447 nan 8.250 nan 0.000 0.442 22 A N 1.800 124.487 122.820 -0.223 0.000 1.908 22 A HA -0.246 3.978 4.320 -0.161 0.000 0.218 22 A C 2.059 179.619 177.584 -0.039 0.000 1.181 22 A CA 1.788 53.733 52.037 -0.153 0.000 0.627 22 A CB -0.397 18.445 19.000 -0.262 0.000 0.818 22 A HN 0.232 nan 8.150 nan 0.000 0.445 23 K N -0.429 119.922 120.400 -0.081 0.000 2.097 23 K HA -0.184 4.040 4.320 -0.161 0.000 0.205 23 K C 2.075 178.714 176.600 0.064 0.000 1.050 23 K CA 1.574 57.847 56.287 -0.023 0.000 0.938 23 K CB -0.156 32.306 32.500 -0.063 0.000 0.718 23 K HN 0.636 nan 8.250 nan 0.000 0.442 24 E N 0.455 120.668 120.200 0.022 0.000 2.051 24 E HA -0.210 4.043 4.350 -0.161 0.000 0.192 24 E C 1.350 177.978 176.600 0.048 0.000 0.991 24 E CA 1.742 58.160 56.400 0.030 0.000 0.799 24 E CB 0.087 29.793 29.700 0.009 0.000 0.748 24 E HN 0.341 nan 8.360 nan 0.000 0.449 25 D N -0.032 120.402 120.400 0.056 0.000 2.144 25 D HA -0.165 4.379 4.640 -0.161 0.000 0.199 25 D C 1.715 178.077 176.300 0.103 0.000 0.984 25 D CA 0.700 54.742 54.000 0.069 0.000 0.834 25 D CB -0.394 40.451 40.800 0.074 0.000 0.955 25 D HN 0.230 nan 8.370 nan 0.000 0.465 26 F N 1.790 121.745 119.950 0.007 0.000 2.075 26 F HA -0.164 4.267 4.527 -0.160 0.000 0.297 26 F C 1.986 177.823 175.800 0.062 0.000 1.113 26 F CA 1.002 59.011 58.000 0.015 0.000 1.218 26 F CB -0.181 38.769 39.000 -0.084 0.000 0.984 26 F HN -0.179 nan 8.300 nan 0.000 0.472 27 L N 0.999 122.161 121.223 -0.102 0.000 2.131 27 L HA -0.200 4.043 4.340 -0.161 0.000 0.210 27 L C 2.398 179.222 176.870 -0.076 0.000 1.092 27 L CA 1.690 56.450 54.840 -0.132 0.000 0.759 27 L CB -1.659 40.423 42.059 0.039 0.000 0.903 27 L HN 0.314 nan 8.230 nan 0.000 0.435 28 K N 0.731 121.102 120.400 -0.048 0.000 2.026 28 K HA -0.188 4.036 4.320 -0.161 0.000 0.208 28 K C 2.030 178.597 176.600 -0.055 0.000 1.048 28 K CA 1.367 57.634 56.287 -0.032 0.000 0.929 28 K CB 0.158 32.651 32.500 -0.013 0.000 0.713 28 K HN 0.262 nan 8.250 nan 0.000 0.439 29 K N -0.335 120.019 120.400 -0.077 0.000 2.167 29 K HA -0.136 4.087 4.320 -0.161 0.000 0.203 29 K C 1.971 178.506 176.600 -0.108 0.000 1.052 29 K CA 1.025 57.266 56.287 -0.078 0.000 0.956 29 K CB -0.245 32.227 32.500 -0.046 0.000 0.735 29 K HN 0.407 nan 8.250 nan 0.000 0.451 30 W N 2.590 123.623 121.300 -0.445 0.000 2.358 30 W HA -0.174 4.390 4.660 -0.160 0.000 0.303 30 W C 1.059 177.430 176.519 -0.248 0.000 1.208 30 W CA 1.516 58.580 57.345 -0.468 0.000 1.274 30 W CB 0.189 29.137 29.460 -0.854 0.000 1.138 30 W HN 0.138 nan 8.180 nan 0.000 0.515 31 E N -0.608 119.526 120.200 -0.109 0.000 2.285 31 E HA -0.071 4.182 4.350 -0.161 0.000 0.194 31 E C 0.608 177.121 176.600 -0.144 0.000 0.997 31 E CA 0.502 56.824 56.400 -0.131 0.000 0.845 31 E CB 0.092 29.773 29.700 -0.032 0.000 0.782 31 E HN -0.155 nan 8.360 nan 0.000 0.491 32 S N 1.575 117.201 115.700 -0.124 0.000 2.128 32 S HA 0.189 4.563 4.470 -0.161 0.000 0.157 32 S C -2.541 171.995 174.600 -0.106 0.000 1.650 32 S CA -1.247 56.893 58.200 -0.100 0.000 1.269 32 S CB 0.607 63.770 63.200 -0.061 0.000 1.227 32 S HN 0.058 nan 8.310 nan 0.000 0.405 33 P HA 0.190 nan 4.420 nan 0.000 0.266 33 P C -0.305 176.938 177.300 -0.094 0.000 1.195 33 P CA -0.133 62.884 63.100 -0.139 0.000 0.768 33 P CB 0.575 32.153 31.700 -0.203 0.000 0.838 34 A N 3.398 126.173 122.820 -0.075 0.000 2.351 34 A HA 0.322 4.546 4.320 -0.161 0.000 0.257 34 A C 0.127 177.683 177.584 -0.047 0.000 1.087 34 A CA -0.007 52.006 52.037 -0.041 0.000 0.798 34 A CB 0.055 19.041 19.000 -0.022 0.000 1.033 34 A HN 0.636 nan 8.150 nan 0.000 0.488 35 Q N -0.016 119.784 119.800 0.000 0.000 2.377 35 Q HA 0.330 4.573 4.340 -0.161 0.000 0.279 35 Q C -0.829 175.231 176.000 0.100 0.000 1.049 35 Q CA -0.893 54.926 55.803 0.027 0.000 0.825 35 Q CB 1.834 30.588 28.738 0.028 0.000 1.401 35 Q HN 0.935 nan 8.270 nan 0.000 0.404 36 N N 0.575 119.379 118.700 0.173 0.000 2.642 36 N HA -0.185 4.459 4.740 -0.161 0.000 0.269 36 N C -0.084 175.543 175.510 0.195 0.000 1.073 36 N CA 1.209 54.399 53.050 0.233 0.000 0.748 36 N CB -0.566 38.030 38.487 0.182 0.000 0.894 36 N HN 0.721 nan 8.380 nan 0.000 0.548 37 T N -1.894 112.815 114.554 0.258 0.000 3.086 37 T HA 0.641 4.895 4.350 -0.161 0.000 0.250 37 T C 0.685 175.528 174.700 0.238 0.000 1.074 37 T CA 0.384 62.641 62.100 0.262 0.000 0.988 37 T CB 0.359 69.421 68.868 0.323 0.000 0.988 37 T HN 0.749 nan 8.240 nan 0.000 0.530 38 A N 0.206 123.081 122.820 0.091 0.000 2.467 38 A HA 0.692 4.916 4.320 -0.161 0.000 0.301 38 A C -1.846 175.331 177.584 -0.679 0.000 1.126 38 A CA -1.028 50.856 52.037 -0.255 0.000 0.632 38 A CB 0.693 19.492 19.000 -0.335 0.000 1.331 38 A HN 0.489 nan 8.150 nan 0.000 0.482 39 H N -1.030 117.481 119.070 -0.931 0.000 2.851 39 H HA 0.552 5.012 4.556 -0.161 0.000 0.372 39 H C 0.617 175.452 175.328 -0.822 0.000 1.158 39 H CA -0.390 55.078 56.048 -0.966 0.000 1.159 39 H CB 1.464 30.957 29.762 -0.448 0.000 1.757 39 H HN 0.728 nan 8.280 nan 0.000 0.546 40 L N 1.982 122.603 121.223 -1.003 0.000 2.043 40 L HA -0.155 4.088 4.340 -0.161 0.000 0.212 40 L C 1.080 177.913 176.870 -0.062 0.000 1.075 40 L CA 2.097 56.748 54.840 -0.314 0.000 0.752 40 L CB -0.425 41.404 42.059 -0.382 0.000 0.891 40 L HN 0.773 nan 8.230 nan 0.000 0.432 41 D N -0.772 119.625 120.400 -0.004 0.000 2.384 41 D HA -0.171 4.373 4.640 -0.161 0.000 0.222 41 D C 1.924 178.132 176.300 -0.153 0.000 0.976 41 D CA 0.702 54.705 54.000 0.005 0.000 0.915 41 D CB -0.035 40.811 40.800 0.077 0.000 0.896 41 D HN 0.627 nan 8.370 nan 0.000 0.523 42 Q N -0.816 118.793 119.800 -0.317 0.000 2.432 42 Q HA 0.051 4.294 4.340 -0.161 0.000 0.205 42 Q C -0.190 175.231 176.000 -0.965 0.000 0.945 42 Q CA 0.402 55.764 55.803 -0.736 0.000 0.924 42 Q CB 0.340 28.452 28.738 -1.043 0.000 1.016 42 Q HN 0.212 nan 8.270 nan 0.000 0.503 43 F N 0.241 120.086 119.950 -0.174 0.000 2.520 43 F HA 0.302 4.733 4.527 -0.161 0.000 0.322 43 F C 0.023 175.794 175.800 -0.049 0.000 1.103 43 F CA -1.227 56.727 58.000 -0.078 0.000 0.926 43 F CB 1.460 40.472 39.000 0.021 0.000 1.154 43 F HN -0.195 nan 8.300 nan 0.000 0.453 44 E N 1.947 122.224 120.200 0.128 0.000 2.174 44 E HA 0.594 4.848 4.350 -0.161 0.000 0.282 44 E C -0.218 176.446 176.600 0.107 0.000 0.992 44 E CA -0.690 55.755 56.400 0.075 0.000 0.803 44 E CB 0.952 30.667 29.700 0.025 0.000 1.090 44 E HN 0.824 nan 8.360 nan 0.000 0.396 45 R N 4.638 125.191 120.500 0.089 0.000 2.347 45 R HA 0.177 4.421 4.340 -0.161 0.000 0.304 45 R C 0.336 176.675 176.300 0.065 0.000 1.072 45 R CA -0.114 56.034 56.100 0.080 0.000 0.980 45 R CB -0.132 30.210 30.300 0.069 0.000 0.986 45 R HN 0.586 nan 8.270 nan 0.000 0.448 46 I N 0.204 120.811 120.570 0.061 0.000 2.900 46 I HA 0.305 4.379 4.170 -0.161 0.000 0.251 46 I C 0.769 176.914 176.117 0.047 0.000 1.102 46 I CA 1.097 62.432 61.300 0.060 0.000 1.457 46 I CB -0.149 37.899 38.000 0.079 0.000 1.285 46 I HN 0.725 nan 8.210 nan 0.000 0.459 47 K N -0.382 120.036 120.400 0.030 0.000 2.587 47 K HA 0.313 4.536 4.320 -0.161 0.000 0.276 47 K C -1.155 175.455 176.600 0.017 0.000 0.956 47 K CA -0.381 55.929 56.287 0.038 0.000 0.857 47 K CB 1.912 34.443 32.500 0.052 0.000 1.431 47 K HN -0.137 nan 8.250 nan 0.000 0.420 48 T N 3.611 118.194 114.554 0.048 0.000 2.780 48 T HA 0.255 4.509 4.350 -0.161 0.000 0.294 48 T C 1.100 175.813 174.700 0.021 0.000 0.949 48 T CA -0.282 61.823 62.100 0.008 0.000 1.074 48 T CB 0.512 69.388 68.868 0.015 0.000 0.910 48 T HN 0.437 nan 8.240 nan 0.000 0.501 49 L N 2.071 123.235 121.223 -0.099 0.000 2.463 49 L HA 0.410 4.653 4.340 -0.161 0.000 0.219 49 L C 1.308 178.101 176.870 -0.129 0.000 1.088 49 L CA -0.051 54.714 54.840 -0.125 0.000 0.849 49 L CB 0.144 41.982 42.059 -0.368 0.000 1.012 49 L HN 0.767 nan 8.230 nan 0.000 0.468 50 G N -1.098 107.456 108.800 -0.411 0.000 2.616 50 G HA2 0.538 4.402 3.960 -0.161 0.000 0.294 50 G HA3 0.538 4.402 3.960 -0.161 0.000 0.294 50 G C -1.174 173.508 174.900 -0.362 0.000 1.489 50 G CA -0.287 44.485 45.100 -0.546 0.000 0.836 50 G HN -0.182 nan 8.290 nan 0.000 0.527 51 T N -1.027 113.306 114.554 -0.369 0.000 2.696 51 T HA 1.005 5.258 4.350 -0.161 0.000 0.291 51 T C 0.445 174.813 174.700 -0.554 0.000 1.095 51 T CA 0.200 62.028 62.100 -0.452 0.000 1.026 51 T CB 1.603 70.278 68.868 -0.320 0.000 1.390 51 T HN 2.386 nan 8.240 nan 0.000 0.513 52 G N 0.629 109.023 108.800 -0.677 0.000 2.270 52 G HA2 0.157 4.021 3.960 -0.161 0.000 0.268 52 G HA3 0.157 4.021 3.960 -0.161 0.000 0.268 52 G C 0.912 175.496 174.900 -0.526 0.000 1.312 52 G CA 0.719 45.544 45.100 -0.458 0.000 1.050 52 G HN 1.266 nan 8.290 nan 0.000 0.474 53 S N 0.006 115.566 115.700 -0.233 0.000 2.359 53 S HA -0.176 4.197 4.470 -0.161 0.000 0.223 53 S C 2.296 176.800 174.600 -0.160 0.000 1.039 53 S CA 2.746 60.877 58.200 -0.115 0.000 1.042 53 S CB -0.888 62.339 63.200 0.045 0.000 0.915 53 S HN 1.723 nan 8.310 nan 0.000 0.439 54 F N 2.294 122.228 119.950 -0.026 0.000 2.605 54 F HA 0.427 4.858 4.527 -0.159 0.000 0.296 54 F C 1.462 177.220 175.800 -0.070 0.000 1.146 54 F CA -0.448 57.525 58.000 -0.045 0.000 1.478 54 F CB -1.357 37.626 39.000 -0.027 0.000 1.107 54 F HN 0.583 nan 8.300 nan 0.000 0.600 55 G N 1.428 109.889 108.800 -0.565 0.000 2.603 55 G HA2 -0.200 3.664 3.960 -0.161 0.000 0.245 55 G HA3 -0.200 3.664 3.960 -0.161 0.000 0.245 55 G C -0.400 174.137 174.900 -0.604 0.000 1.195 55 G CA -0.045 44.798 45.100 -0.428 0.000 0.953 55 G HN 0.863 nan 8.290 nan 0.000 0.566 56 R N -1.454 118.879 120.500 -0.279 0.000 2.668 56 R HA 0.717 4.961 4.340 -0.161 0.000 0.272 56 R C -1.553 174.773 176.300 0.043 0.000 1.019 56 R CA -0.999 55.002 56.100 -0.165 0.000 0.894 56 R CB 2.159 32.356 30.300 -0.171 0.000 1.228 56 R HN 0.758 nan 8.270 nan 0.000 0.460 57 V N 3.397 123.375 119.914 0.108 0.000 2.409 57 V HA 0.465 4.488 4.120 -0.161 0.000 0.291 57 V C -0.160 175.926 176.094 -0.012 0.000 1.020 57 V CA -0.561 61.786 62.300 0.079 0.000 0.848 57 V CB 1.509 33.398 31.823 0.111 0.000 0.990 57 V HN 0.691 nan 8.190 nan 0.000 0.430 58 M N 4.659 124.252 119.600 -0.012 0.000 2.598 58 M HA 0.536 4.920 4.480 -0.161 0.000 0.317 58 M C -0.824 175.443 176.300 -0.056 0.000 1.179 58 M CA -0.727 54.553 55.300 -0.033 0.000 0.936 58 M CB 2.406 35.006 32.600 0.000 0.000 1.713 58 M HN 0.415 nan 8.290 nan 0.000 0.460 59 L N 4.189 125.348 121.223 -0.107 0.000 2.290 59 L HA 0.613 4.857 4.340 -0.161 0.000 0.284 59 L C -0.884 175.970 176.870 -0.028 0.000 1.078 59 L CA -0.416 54.310 54.840 -0.190 0.000 0.815 59 L CB 0.765 42.642 42.059 -0.304 0.000 1.162 59 L HN 0.674 nan 8.230 nan 0.000 0.435 60 V N 2.708 122.650 119.914 0.047 0.000 3.074 60 V HA 0.645 4.668 4.120 -0.161 0.000 0.314 60 V C -0.918 175.283 176.094 0.179 0.000 1.117 60 V CA -1.083 61.301 62.300 0.141 0.000 1.014 60 V CB 2.100 34.028 31.823 0.174 0.000 1.057 60 V HN 0.834 nan 8.190 nan 0.000 0.438 61 K N 1.164 121.655 120.400 0.152 0.000 2.507 61 K HA 0.398 4.621 4.320 -0.161 0.000 0.252 61 K C -1.138 175.566 176.600 0.172 0.000 0.943 61 K CA -0.715 55.565 56.287 -0.013 0.000 0.808 61 K CB 1.321 33.651 32.500 -0.284 0.000 1.142 61 K HN 1.103 nan 8.250 nan 0.000 0.426 62 H N 3.508 122.694 119.070 0.194 0.000 3.046 62 H HA 0.012 4.472 4.556 -0.161 0.000 0.303 62 H C 0.642 175.920 175.328 -0.084 0.000 1.002 62 H CA 1.068 57.136 56.048 0.033 0.000 1.460 62 H CB 0.893 30.762 29.762 0.179 0.000 1.493 62 H HN 0.587 nan 8.280 nan 0.000 0.559 63 K N 3.209 123.351 120.400 -0.430 0.000 2.211 63 K HA -0.148 4.075 4.320 -0.161 0.000 0.204 63 K C 1.288 177.781 176.600 -0.178 0.000 1.047 63 K CA 1.749 57.875 56.287 -0.267 0.000 0.935 63 K CB 0.251 32.578 32.500 -0.288 0.000 0.728 63 K HN 0.739 nan 8.250 nan 0.000 0.452 64 E N -0.630 119.457 120.200 -0.188 0.000 2.162 64 E HA -0.059 4.195 4.350 -0.161 0.000 0.193 64 E C 1.962 178.644 176.600 0.136 0.000 0.953 64 E CA 1.317 57.718 56.400 0.002 0.000 0.849 64 E CB 0.307 30.007 29.700 0.000 0.000 0.810 64 E HN 0.354 nan 8.360 nan 0.000 0.470 65 T N -2.475 112.280 114.554 0.336 0.000 3.043 65 T HA 0.147 4.401 4.350 -0.161 0.000 0.263 65 T C 1.694 176.467 174.700 0.122 0.000 1.094 65 T CA 0.684 62.898 62.100 0.191 0.000 1.127 65 T CB 0.331 69.286 68.868 0.145 0.000 0.905 65 T HN 0.286 nan 8.240 nan 0.000 0.490 66 G N 1.736 110.601 108.800 0.109 0.000 2.162 66 G HA2 -0.251 3.612 3.960 -0.161 0.000 0.260 66 G HA3 -0.251 3.612 3.960 -0.161 0.000 0.260 66 G C -0.038 174.840 174.900 -0.037 0.000 0.976 66 G CA -0.047 45.061 45.100 0.014 0.000 0.655 66 G HN 0.615 nan 8.290 nan 0.000 0.533 67 N N 0.638 119.350 118.700 0.020 0.000 2.530 67 N HA 0.394 5.038 4.740 -0.161 0.000 0.273 67 N C -0.059 175.268 175.510 -0.305 0.000 1.173 67 N CA 0.173 53.163 53.050 -0.101 0.000 0.967 67 N CB 0.451 38.874 38.487 -0.106 0.000 1.109 67 N HN 0.448 nan 8.380 nan 0.000 0.453 68 H N 0.828 119.723 119.070 -0.291 0.000 2.472 68 H HA 0.434 4.894 4.556 -0.160 0.000 0.335 68 H C -0.618 174.438 175.328 -0.454 0.000 1.136 68 H CA 0.024 55.940 56.048 -0.220 0.000 1.264 68 H CB 0.720 30.446 29.762 -0.060 0.000 1.486 68 H HN 0.449 nan 8.280 nan 0.000 0.517 69 Y N -0.590 119.849 120.300 0.231 0.000 2.644 69 Y HA 0.590 5.043 4.550 -0.161 0.000 0.338 69 Y C -0.601 175.338 175.900 0.065 0.000 1.119 69 Y CA -1.400 56.819 58.100 0.199 0.000 1.060 69 Y CB 1.444 40.022 38.460 0.197 0.000 1.294 69 Y HN 0.685 nan 8.280 nan 0.000 0.472 70 A N 2.030 125.035 122.820 0.309 0.000 2.256 70 A HA 0.653 4.877 4.320 -0.161 0.000 0.317 70 A C -0.921 176.740 177.584 0.128 0.000 1.318 70 A CA -0.553 51.584 52.037 0.166 0.000 0.894 70 A CB 0.208 19.357 19.000 0.247 0.000 1.165 70 A HN 0.764 nan 8.150 nan 0.000 0.525 71 M N 3.712 123.349 119.600 0.062 0.000 2.101 71 M HA 0.330 4.714 4.480 -0.161 0.000 0.340 71 M C -0.276 176.046 176.300 0.037 0.000 1.057 71 M CA -0.353 54.963 55.300 0.027 0.000 0.984 71 M CB 0.623 33.211 32.600 -0.021 0.000 1.560 71 M HN 0.644 nan 8.290 nan 0.000 0.435 72 K N 6.161 126.586 120.400 0.041 0.000 2.276 72 K HA 0.442 4.665 4.320 -0.161 0.000 0.285 72 K C -1.407 175.164 176.600 -0.049 0.000 1.062 72 K CA -0.263 56.050 56.287 0.042 0.000 0.918 72 K CB 0.565 33.112 32.500 0.078 0.000 1.055 72 K HN 0.744 nan 8.250 nan 0.000 0.477 73 I N 6.032 126.544 120.570 -0.098 0.000 2.362 73 I HA 0.233 4.306 4.170 -0.161 0.000 0.289 73 I C -1.032 174.902 176.117 -0.305 0.000 0.994 73 I CA -1.091 60.035 61.300 -0.290 0.000 1.158 73 I CB 1.188 39.055 38.000 -0.221 0.000 1.315 73 I HN 0.375 nan 8.210 nan 0.000 0.451 74 L N 5.700 126.660 121.223 -0.438 0.000 2.341 74 L HA 0.401 4.644 4.340 -0.161 0.000 0.278 74 L C -0.037 176.574 176.870 -0.432 0.000 1.005 74 L CA -0.386 54.236 54.840 -0.363 0.000 0.818 74 L CB 1.310 43.169 42.059 -0.333 0.000 1.259 74 L HN 0.467 nan 8.230 nan 0.000 0.418 75 D N 2.874 123.087 120.400 -0.312 0.000 2.365 75 D HA 0.102 4.646 4.640 -0.161 0.000 0.237 75 D C 0.793 176.935 176.300 -0.263 0.000 1.190 75 D CA -0.093 53.745 54.000 -0.270 0.000 0.867 75 D CB 1.023 41.715 40.800 -0.180 0.000 1.050 75 D HN 0.487 nan 8.370 nan 0.000 0.491 76 K N 2.557 122.748 120.400 -0.349 0.000 2.034 76 K HA -0.255 3.968 4.320 -0.161 0.000 0.214 76 K C 1.900 178.480 176.600 -0.034 0.000 1.051 76 K CA 1.602 57.678 56.287 -0.350 0.000 0.931 76 K CB 0.076 32.345 32.500 -0.386 0.000 0.715 76 K HN 0.567 nan 8.250 nan 0.000 0.446 77 Q N 0.580 120.363 119.800 -0.028 0.000 2.135 77 Q HA -0.222 4.021 4.340 -0.161 0.000 0.204 77 Q C 2.117 178.125 176.000 0.012 0.000 0.981 77 Q CA 1.623 57.437 55.803 0.018 0.000 0.856 77 Q CB -0.112 28.623 28.738 -0.005 0.000 0.902 77 Q HN 0.191 nan 8.270 nan 0.000 0.425 78 K N 0.500 120.882 120.400 -0.030 0.000 2.057 78 K HA -0.108 4.116 4.320 -0.161 0.000 0.206 78 K C 1.845 178.446 176.600 0.001 0.000 1.050 78 K CA 0.990 57.259 56.287 -0.030 0.000 0.935 78 K CB -0.113 32.344 32.500 -0.071 0.000 0.715 78 K HN -0.017 nan 8.250 nan 0.000 0.439 79 V N 0.474 120.394 119.914 0.010 0.000 2.407 79 V HA -0.229 3.795 4.120 -0.161 0.000 0.248 79 V C 2.252 178.430 176.094 0.141 0.000 1.055 79 V CA 1.675 64.023 62.300 0.080 0.000 1.049 79 V CB -0.287 31.605 31.823 0.116 0.000 0.662 79 V HN 0.192 nan 8.190 nan 0.000 0.455 80 V N -0.080 119.932 119.914 0.165 0.000 2.307 80 V HA -0.228 3.795 4.120 -0.161 0.000 0.245 80 V C 2.560 178.693 176.094 0.065 0.000 1.045 80 V CA 2.021 64.390 62.300 0.115 0.000 1.024 80 V CB -0.727 31.158 31.823 0.103 0.000 0.651 80 V HN 0.482 nan 8.190 nan 0.000 0.449 81 K N 0.545 120.974 120.400 0.049 0.000 2.063 81 K HA -0.131 4.092 4.320 -0.161 0.000 0.208 81 K C 1.849 178.469 176.600 0.033 0.000 1.048 81 K CA 1.690 57.995 56.287 0.031 0.000 0.928 81 K CB -0.405 32.105 32.500 0.017 0.000 0.713 81 K HN 0.464 nan 8.250 nan 0.000 0.442 82 L N 0.841 122.085 121.223 0.036 0.000 2.610 82 L HA 0.037 4.280 4.340 -0.161 0.000 0.232 82 L C 0.437 177.337 176.870 0.050 0.000 1.149 82 L CA 0.292 55.152 54.840 0.034 0.000 0.872 82 L CB -0.263 41.809 42.059 0.022 0.000 0.992 82 L HN 0.172 nan 8.230 nan 0.000 0.447 83 K N 0.677 121.118 120.400 0.067 0.000 3.096 83 K HA -0.236 3.987 4.320 -0.161 0.000 0.266 83 K C 0.311 177.005 176.600 0.156 0.000 1.043 83 K CA 0.442 56.784 56.287 0.092 0.000 0.758 83 K CB -1.337 31.212 32.500 0.083 0.000 1.260 83 K HN 0.497 nan 8.250 nan 0.000 0.481 84 Q N -0.302 119.594 119.800 0.161 0.000 2.157 84 Q HA 0.230 4.474 4.340 -0.161 0.000 0.229 84 Q C 1.390 177.558 176.000 0.280 0.000 0.827 84 Q CA -0.270 55.684 55.803 0.252 0.000 1.055 84 Q CB 0.373 29.150 28.738 0.066 0.000 1.157 84 Q HN 0.409 nan 8.270 nan 0.000 0.482 85 I N 0.834 121.521 120.570 0.194 0.000 2.069 85 I HA -0.323 3.750 4.170 -0.161 0.000 0.237 85 I C 2.066 178.253 176.117 0.117 0.000 1.053 85 I CA 1.251 62.625 61.300 0.122 0.000 1.311 85 I CB -0.086 37.842 38.000 -0.119 0.000 1.030 85 I HN 0.254 nan 8.210 nan 0.000 0.398 86 E N 0.295 120.510 120.200 0.025 0.000 2.085 86 E HA -0.233 4.021 4.350 -0.161 0.000 0.194 86 E C 2.098 178.687 176.600 -0.018 0.000 0.994 86 E CA 1.357 57.732 56.400 -0.042 0.000 0.801 86 E CB -0.659 28.956 29.700 -0.142 0.000 0.743 86 E HN 0.610 nan 8.360 nan 0.000 0.453 87 H N 0.233 119.344 119.070 0.069 0.000 2.319 87 H HA -0.067 4.392 4.556 -0.161 0.000 0.299 87 H C 2.140 177.510 175.328 0.070 0.000 1.092 87 H CA 1.894 57.967 56.048 0.043 0.000 1.302 87 H CB -0.338 29.406 29.762 -0.030 0.000 1.373 87 H HN 0.159 nan 8.280 nan 0.000 0.497 88 T N 1.545 116.245 114.554 0.243 0.000 2.777 88 T HA -0.045 4.208 4.350 -0.161 0.000 0.266 88 T C 2.498 177.371 174.700 0.289 0.000 1.040 88 T CA 0.557 62.798 62.100 0.236 0.000 1.141 88 T CB -0.264 68.742 68.868 0.231 0.000 0.868 88 T HN 0.148 nan 8.240 nan 0.000 0.444 89 L N 1.423 122.816 121.223 0.282 0.000 2.046 89 L HA -0.110 4.134 4.340 -0.161 0.000 0.208 89 L C 2.730 179.674 176.870 0.124 0.000 1.077 89 L CA 1.218 56.205 54.840 0.245 0.000 0.747 89 L CB -0.611 41.548 42.059 0.167 0.000 0.896 89 L HN 0.374 nan 8.230 nan 0.000 0.432 90 N N 0.262 119.033 118.700 0.119 0.000 2.142 90 N HA -0.266 4.378 4.740 -0.161 0.000 0.186 90 N C 1.883 177.510 175.510 0.194 0.000 1.023 90 N CA 1.472 54.603 53.050 0.136 0.000 0.852 90 N CB 0.111 38.686 38.487 0.147 0.000 0.998 90 N HN 0.419 nan 8.380 nan 0.000 0.424 91 E N 0.806 121.127 120.200 0.202 0.000 2.077 91 E HA -0.210 4.044 4.350 -0.161 0.000 0.193 91 E C 2.062 178.763 176.600 0.169 0.000 0.989 91 E CA 1.007 57.547 56.400 0.234 0.000 0.800 91 E CB -0.010 29.830 29.700 0.234 0.000 0.746 91 E HN 0.132 nan 8.360 nan 0.000 0.452 92 K N 1.117 121.585 120.400 0.114 0.000 2.057 92 K HA -0.150 4.074 4.320 -0.161 0.000 0.206 92 K C 2.267 178.836 176.600 -0.053 0.000 1.050 92 K CA 1.118 57.395 56.287 -0.018 0.000 0.935 92 K CB -0.253 32.115 32.500 -0.220 0.000 0.715 92 K HN 0.096 nan 8.250 nan 0.000 0.439 93 R N 0.465 120.943 120.500 -0.037 0.000 2.120 93 R HA -0.046 4.198 4.340 -0.161 0.000 0.234 93 R C 2.329 178.730 176.300 0.169 0.000 1.123 93 R CA 1.091 57.142 56.100 -0.082 0.000 0.975 93 R CB -0.119 30.008 30.300 -0.288 0.000 0.866 93 R HN 0.185 nan 8.270 nan 0.000 0.446 94 I N 0.454 121.214 120.570 0.317 0.000 2.233 94 I HA -0.258 3.815 4.170 -0.161 0.000 0.243 94 I C 2.190 178.393 176.117 0.144 0.000 1.093 94 I CA 0.869 62.410 61.300 0.402 0.000 1.380 94 I CB -0.138 38.039 38.000 0.295 0.000 1.067 94 I HN 0.202 nan 8.210 nan 0.000 0.413 95 L N 0.636 121.863 121.223 0.008 0.000 2.079 95 L HA -0.252 3.991 4.340 -0.161 0.000 0.210 95 L C 2.619 179.490 176.870 0.001 0.000 1.081 95 L CA 1.558 56.358 54.840 -0.068 0.000 0.752 95 L CB -0.532 41.506 42.059 -0.035 0.000 0.896 95 L HN 0.412 nan 8.230 nan 0.000 0.433 96 Q N -0.517 119.291 119.800 0.013 0.000 2.435 96 Q HA -0.027 4.216 4.340 -0.161 0.000 0.207 96 Q C 1.650 177.678 176.000 0.045 0.000 0.956 96 Q CA 1.343 57.148 55.803 0.003 0.000 0.917 96 Q CB -0.204 28.506 28.738 -0.045 0.000 0.997 96 Q HN 0.327 nan 8.270 nan 0.000 0.497 97 A N 0.561 123.454 122.820 0.122 0.000 2.197 97 A HA 0.361 4.585 4.320 -0.161 0.000 0.210 97 A C 0.819 178.588 177.584 0.308 0.000 1.180 97 A CA 0.265 52.395 52.037 0.155 0.000 0.846 97 A CB 0.120 19.185 19.000 0.109 0.000 0.884 97 A HN 0.325 nan 8.150 nan 0.000 0.487 98 V N -1.514 118.581 119.914 0.301 0.000 2.863 98 V HA 0.664 4.687 4.120 -0.161 0.000 0.307 98 V C -0.540 175.691 176.094 0.228 0.000 1.061 98 V CA -0.897 61.612 62.300 0.348 0.000 1.024 98 V CB 1.447 33.434 31.823 0.273 0.000 1.049 98 V HN 0.283 nan 8.190 nan 0.000 0.471 99 N N 1.633 120.485 118.700 0.253 0.000 2.599 99 N HA 0.463 5.107 4.740 -0.161 0.000 0.283 99 N C -2.011 173.487 175.510 -0.019 0.000 1.160 99 N CA -0.266 52.844 53.050 0.100 0.000 0.869 99 N CB 1.441 39.996 38.487 0.114 0.000 1.448 99 N HN 0.805 nan 8.380 nan 0.000 0.535 100 F N 4.498 124.264 119.950 -0.307 0.000 2.628 100 F HA 0.531 4.960 4.527 -0.163 0.000 0.309 100 F C -1.636 173.936 175.800 -0.379 0.000 1.108 100 F CA -1.611 56.122 58.000 -0.445 0.000 0.971 100 F CB 1.908 40.476 39.000 -0.720 0.000 1.279 100 F HN 0.191 nan 8.300 nan 0.000 0.441 101 P HA -0.194 nan 4.420 nan 0.000 0.217 101 P C 0.805 177.602 177.300 -0.838 0.000 1.148 101 P CA 1.816 64.229 63.100 -1.144 0.000 0.834 101 P CB 0.024 30.637 31.700 -1.813 0.000 0.783 102 F N -1.201 118.687 119.950 -0.104 0.000 2.641 102 F HA 0.305 4.738 4.527 -0.156 0.000 0.302 102 F C 1.168 177.048 175.800 0.135 0.000 1.098 102 F CA -0.493 57.542 58.000 0.057 0.000 1.318 102 F CB -0.501 38.567 39.000 0.113 0.000 1.035 102 F HN -0.228 nan 8.300 nan 0.000 0.551 103 L N 0.569 121.932 121.223 0.233 0.000 2.307 103 L HA 0.409 4.653 4.340 -0.161 0.000 0.284 103 L C 0.102 177.080 176.870 0.181 0.000 1.023 103 L CA -0.966 54.031 54.840 0.262 0.000 0.810 103 L CB 1.999 44.196 42.059 0.230 0.000 1.231 103 L HN -0.257 nan 8.230 nan 0.000 0.423 104 V N 4.592 124.649 119.914 0.238 0.000 2.673 104 V HA 0.002 4.025 4.120 -0.161 0.000 0.303 104 V C 0.380 176.551 176.094 0.129 0.000 1.046 104 V CA 0.068 62.480 62.300 0.186 0.000 1.126 104 V CB 0.782 32.744 31.823 0.233 0.000 0.934 104 V HN 0.667 nan 8.190 nan 0.000 0.487 105 K N 5.222 125.678 120.400 0.093 0.000 2.205 105 K HA 0.371 4.594 4.320 -0.161 0.000 0.279 105 K C -0.671 175.957 176.600 0.046 0.000 1.027 105 K CA -0.637 55.681 56.287 0.051 0.000 0.932 105 K CB 1.297 33.813 32.500 0.028 0.000 1.032 105 K HN 0.518 nan 8.250 nan 0.000 0.466 106 L N 4.086 125.313 121.223 0.005 0.000 2.259 106 L HA 0.108 4.352 4.340 -0.161 0.000 0.288 106 L C 0.835 177.638 176.870 -0.110 0.000 1.051 106 L CA 0.455 55.285 54.840 -0.018 0.000 0.824 106 L CB 0.595 42.646 42.059 -0.013 0.000 1.206 106 L HN 0.610 nan 8.230 nan 0.000 0.429 107 E N 4.319 124.398 120.200 -0.201 0.000 2.086 107 E HA 0.106 4.359 4.350 -0.161 0.000 0.190 107 E C -0.479 175.614 176.600 -0.844 0.000 0.975 107 E CA 1.074 57.132 56.400 -0.570 0.000 0.813 107 E CB 0.166 29.421 29.700 -0.742 0.000 0.768 107 E HN 0.498 nan 8.360 nan 0.000 0.457 108 F N -0.873 119.059 119.950 -0.030 0.000 2.645 108 F HA 0.340 4.771 4.527 -0.160 0.000 0.310 108 F C -0.388 175.477 175.800 0.110 0.000 1.102 108 F CA -1.107 56.943 58.000 0.085 0.000 0.952 108 F CB 1.889 41.003 39.000 0.191 0.000 1.326 108 F HN -0.281 nan 8.300 nan 0.000 0.456 109 S N 1.431 117.382 115.700 0.418 0.000 2.543 109 S HA 0.905 5.278 4.470 -0.161 0.000 0.271 109 S C -1.443 173.428 174.600 0.452 0.000 1.148 109 S CA -0.637 57.712 58.200 0.247 0.000 0.914 109 S CB 1.770 64.967 63.200 -0.006 0.000 1.096 109 S HN 1.018 nan 8.310 nan 0.000 0.471 110 F N -0.486 119.691 119.950 0.377 0.000 3.052 110 F HA 0.873 5.304 4.527 -0.161 0.000 0.323 110 F C -1.474 174.586 175.800 0.433 0.000 1.178 110 F CA -1.046 57.157 58.000 0.337 0.000 0.892 110 F CB 0.780 39.873 39.000 0.155 0.000 1.416 110 F HN 0.904 nan 8.300 nan 0.000 0.488 111 K N -0.298 120.383 120.400 0.469 0.000 2.575 111 K HA 0.697 4.921 4.320 -0.161 0.000 0.279 111 K C -2.369 174.398 176.600 0.278 0.000 0.969 111 K CA -0.777 55.673 56.287 0.272 0.000 0.868 111 K CB 2.921 35.450 32.500 0.049 0.000 1.457 111 K HN 0.796 nan 8.250 nan 0.000 0.426 112 D N -0.625 119.906 120.400 0.218 0.000 2.837 112 D HA 0.190 4.734 4.640 -0.161 0.000 0.294 112 D C 0.245 176.593 176.300 0.080 0.000 1.158 112 D CA -0.746 53.350 54.000 0.159 0.000 1.073 112 D CB 0.196 41.097 40.800 0.169 0.000 1.419 112 D HN 0.654 nan 8.370 nan 0.000 0.584 113 N N -0.901 117.842 118.700 0.071 0.000 2.091 113 N HA -0.177 4.467 4.740 -0.161 0.000 0.193 113 N C 1.091 176.603 175.510 0.003 0.000 1.021 113 N CA 1.816 54.891 53.050 0.041 0.000 0.862 113 N CB -0.061 38.451 38.487 0.042 0.000 1.018 113 N HN 0.287 nan 8.380 nan 0.000 0.429 114 S N -0.562 115.129 115.700 -0.014 0.000 2.502 114 S HA 0.153 4.526 4.470 -0.161 0.000 0.228 114 S C 0.376 174.864 174.600 -0.187 0.000 1.061 114 S CA -0.075 58.082 58.200 -0.072 0.000 0.935 114 S CB 0.309 63.480 63.200 -0.048 0.000 0.809 114 S HN 0.264 nan 8.310 nan 0.000 0.510 115 N N 0.719 119.280 118.700 -0.231 0.000 2.653 115 N HA 0.601 5.245 4.740 -0.161 0.000 0.294 115 N C -1.274 173.831 175.510 -0.674 0.000 1.305 115 N CA -0.516 52.221 53.050 -0.521 0.000 0.827 115 N CB 1.086 39.125 38.487 -0.747 0.000 1.415 115 N HN 0.070 nan 8.380 nan 0.000 0.546 116 L N 0.754 121.404 121.223 -0.955 0.000 2.365 116 L HA 0.517 4.761 4.340 -0.161 0.000 0.273 116 L C -1.387 174.914 176.870 -0.949 0.000 1.000 116 L CA -0.798 53.432 54.840 -1.017 0.000 0.819 116 L CB 1.160 42.421 42.059 -1.330 0.000 1.284 116 L HN 0.431 nan 8.230 nan 0.000 0.418 117 Y N 2.280 122.270 120.300 -0.517 0.000 2.442 117 Y HA 0.613 5.066 4.550 -0.161 0.000 0.344 117 Y C -0.241 175.497 175.900 -0.270 0.000 0.976 117 Y CA -0.788 57.008 58.100 -0.506 0.000 1.040 117 Y CB 2.183 40.015 38.460 -1.046 0.000 1.228 117 Y HN 0.399 nan 8.280 nan 0.000 0.451 118 M N 3.889 123.492 119.600 0.005 0.000 2.053 118 M HA 0.411 4.795 4.480 -0.161 0.000 0.297 118 M C -1.433 174.881 176.300 0.022 0.000 0.921 118 M CA -0.690 54.646 55.300 0.060 0.000 0.918 118 M CB 1.515 34.187 32.600 0.119 0.000 1.499 118 M HN 0.339 nan 8.290 nan 0.000 0.422 119 V N 5.171 125.092 119.914 0.012 0.000 2.368 119 V HA 0.416 4.440 4.120 -0.161 0.000 0.266 119 V C 0.069 176.174 176.094 0.018 0.000 1.045 119 V CA 0.017 62.304 62.300 -0.021 0.000 0.899 119 V CB 0.579 32.343 31.823 -0.099 0.000 1.006 119 V HN 0.879 nan 8.190 nan 0.000 0.470 120 M N 2.597 122.259 119.600 0.103 0.000 2.777 120 M HA 0.482 4.866 4.480 -0.161 0.000 0.307 120 M C 0.163 176.651 176.300 0.313 0.000 1.228 120 M CA -0.648 54.746 55.300 0.156 0.000 0.871 120 M CB 1.799 34.493 32.600 0.157 0.000 1.721 120 M HN 0.628 nan 8.290 nan 0.000 0.487 121 E N 1.115 121.490 120.200 0.292 0.000 2.465 121 E HA -0.073 4.181 4.350 -0.161 0.000 0.260 121 E C -1.649 175.157 176.600 0.343 0.000 0.980 121 E CA -0.033 56.570 56.400 0.338 0.000 0.927 121 E CB 0.566 30.389 29.700 0.206 0.000 0.934 121 E HN 0.478 nan 8.360 nan 0.000 0.459 122 Y N 3.618 124.037 120.300 0.199 0.000 2.316 122 Y HA 0.398 4.853 4.550 -0.158 0.000 0.331 122 Y C -0.643 175.358 175.900 0.168 0.000 1.083 122 Y CA -1.039 57.160 58.100 0.166 0.000 1.206 122 Y CB 1.074 39.619 38.460 0.143 0.000 1.195 122 Y HN 0.511 nan 8.280 nan 0.000 0.497 123 A N 9.198 131.898 122.820 -0.200 0.000 2.412 123 A HA 0.453 4.676 4.320 -0.161 0.000 0.334 123 A C -2.136 175.204 177.584 -0.408 0.000 1.419 123 A CA -1.629 50.285 52.037 -0.205 0.000 0.930 123 A CB 0.313 19.343 19.000 0.049 0.000 1.149 123 A HN 0.705 nan 8.150 nan 0.000 0.515 124 P HA -0.143 nan 4.420 nan 0.000 0.218 124 P C 1.757 179.091 177.300 0.057 0.000 1.148 124 P CA 1.836 64.781 63.100 -0.257 0.000 0.822 124 P CB 0.288 31.970 31.700 -0.030 0.000 0.784 125 G N -1.224 107.583 108.800 0.011 0.000 2.479 125 G HA2 0.176 4.040 3.960 -0.161 0.000 0.220 125 G HA3 0.176 4.040 3.960 -0.161 0.000 0.220 125 G C 0.791 175.740 174.900 0.081 0.000 1.115 125 G CA 0.688 45.817 45.100 0.049 0.000 0.757 125 G HN 0.650 nan 8.290 nan 0.000 0.560 126 G N -0.851 107.878 108.800 -0.118 0.000 2.592 126 G HA2 -0.056 3.808 3.960 -0.161 0.000 0.684 126 G HA3 -0.056 3.808 3.960 -0.161 0.000 0.684 126 G C -0.662 174.248 174.900 0.016 0.000 1.291 126 G CA -0.462 44.364 45.100 -0.455 0.000 0.891 126 G HN 0.437 nan 8.290 nan 0.000 0.544 127 E N -0.078 120.150 120.200 0.047 0.000 2.338 127 E HA 0.382 4.635 4.350 -0.161 0.000 0.272 127 E C 1.643 178.442 176.600 0.332 0.000 1.029 127 E CA -0.159 56.377 56.400 0.226 0.000 0.872 127 E CB 1.272 31.139 29.700 0.278 0.000 1.015 127 E HN 0.561 nan 8.360 nan 0.000 0.417 128 M N 3.562 123.302 119.600 0.233 0.000 2.202 128 M HA -0.174 4.210 4.480 -0.161 0.000 0.262 128 M C 1.623 178.098 176.300 0.292 0.000 1.063 128 M CA 1.488 56.919 55.300 0.218 0.000 1.097 128 M CB -0.058 32.572 32.600 0.050 0.000 1.382 128 M HN 0.725 nan 8.290 nan 0.000 0.413 129 F N 0.705 120.734 119.950 0.131 0.000 2.065 129 F HA -0.278 4.153 4.527 -0.160 0.000 0.298 129 F C 2.197 178.048 175.800 0.085 0.000 1.112 129 F CA 2.343 60.397 58.000 0.091 0.000 1.212 129 F CB -0.738 38.309 39.000 0.078 0.000 0.975 129 F HN 0.154 nan 8.300 nan 0.000 0.476 130 S N -0.514 115.245 115.700 0.099 0.000 2.359 130 S HA -0.271 4.102 4.470 -0.161 0.000 0.224 130 S C 1.661 176.149 174.600 -0.187 0.000 1.035 130 S CA 1.755 59.894 58.200 -0.102 0.000 1.018 130 S CB -0.797 62.365 63.200 -0.064 0.000 0.876 130 S HN 0.599 nan 8.310 nan 0.000 0.448 131 H N 0.573 119.641 119.070 -0.002 0.000 2.387 131 H HA 0.023 4.484 4.556 -0.159 0.000 0.299 131 H C 2.026 177.378 175.328 0.039 0.000 1.090 131 H CA 1.228 57.299 56.048 0.040 0.000 1.332 131 H CB -0.374 29.466 29.762 0.129 0.000 1.386 131 H HN 0.160 nan 8.280 nan 0.000 0.516 132 L N 0.590 121.848 121.223 0.059 0.000 2.027 132 L HA -0.092 4.151 4.340 -0.161 0.000 0.206 132 L C 1.908 178.588 176.870 -0.317 0.000 1.074 132 L CA 1.632 56.271 54.840 -0.335 0.000 0.745 132 L CB -0.214 41.552 42.059 -0.487 0.000 0.898 132 L HN 0.065 nan 8.230 nan 0.000 0.433 133 R N -0.514 119.757 120.500 -0.382 0.000 2.189 133 R HA -0.071 4.173 4.340 -0.161 0.000 0.218 133 R C 2.276 178.451 176.300 -0.209 0.000 1.074 133 R CA 0.846 56.739 56.100 -0.345 0.000 0.991 133 R CB -0.625 29.354 30.300 -0.535 0.000 0.883 133 R HN 0.472 nan 8.270 nan 0.000 0.457 134 R N 0.560 120.955 120.500 -0.174 0.000 2.062 134 R HA 0.013 4.257 4.340 -0.161 0.000 0.226 134 R C 1.707 177.964 176.300 -0.072 0.000 1.125 134 R CA 0.943 56.976 56.100 -0.111 0.000 0.966 134 R CB 0.151 30.383 30.300 -0.114 0.000 0.861 134 R HN 0.008 nan 8.270 nan 0.000 0.433 135 I N -0.429 120.111 120.570 -0.050 0.000 3.030 135 I HA 0.138 4.212 4.170 -0.161 0.000 0.270 135 I C 1.746 177.836 176.117 -0.045 0.000 1.211 135 I CA 1.369 62.659 61.300 -0.017 0.000 1.479 135 I CB -0.366 37.680 38.000 0.076 0.000 1.105 135 I HN 0.593 nan 8.210 nan 0.000 0.447 136 G N 2.103 110.842 108.800 -0.100 0.000 3.922 136 G HA2 -0.243 3.620 3.960 -0.161 0.000 0.208 136 G HA3 -0.243 3.620 3.960 -0.161 0.000 0.208 136 G C 0.525 175.322 174.900 -0.171 0.000 1.491 136 G CA 0.096 45.133 45.100 -0.106 0.000 1.017 136 G HN 0.523 nan 8.290 nan 0.000 0.603 137 R N -0.737 119.671 120.500 -0.154 0.000 2.680 137 R HA 0.710 4.954 4.340 -0.161 0.000 0.269 137 R C -1.316 174.951 176.300 -0.056 0.000 1.026 137 R CA -1.001 54.966 56.100 -0.221 0.000 0.889 137 R CB 0.849 31.068 30.300 -0.135 0.000 1.241 137 R HN 0.243 nan 8.270 nan 0.000 0.463 138 F N 1.134 121.032 119.950 -0.086 0.000 2.379 138 F HA 0.361 4.792 4.527 -0.160 0.000 0.332 138 F C 1.064 176.836 175.800 -0.046 0.000 1.096 138 F CA -1.126 56.815 58.000 -0.099 0.000 1.105 138 F CB 1.651 40.462 39.000 -0.314 0.000 1.189 138 F HN 0.716 nan 8.300 nan 0.000 0.515 139 S N 0.912 116.737 115.700 0.208 0.000 2.573 139 S HA 0.062 4.436 4.470 -0.161 0.000 0.277 139 S C 0.964 175.616 174.600 0.087 0.000 1.346 139 S CA -0.506 57.744 58.200 0.083 0.000 1.034 139 S CB 0.557 63.778 63.200 0.036 0.000 0.879 139 S HN 0.705 nan 8.310 nan 0.000 0.528 140 E N 1.630 121.858 120.200 0.048 0.000 2.130 140 E HA -0.127 4.126 4.350 -0.161 0.000 0.196 140 E C -0.829 175.742 176.600 -0.048 0.000 0.998 140 E CA 1.520 57.977 56.400 0.096 0.000 0.806 140 E CB -1.155 28.625 29.700 0.132 0.000 0.738 140 E HN 0.624 nan 8.360 nan 0.000 0.459 141 P HA -0.142 nan 4.420 nan 0.000 0.217 141 P C 1.048 178.264 177.300 -0.141 0.000 1.151 141 P CA 1.131 64.110 63.100 -0.202 0.000 0.828 141 P CB -0.017 31.574 31.700 -0.181 0.000 0.788 142 H N -0.473 118.470 119.070 -0.212 0.000 2.357 142 H HA -0.058 4.398 4.556 -0.167 0.000 0.301 142 H C 1.823 176.982 175.328 -0.282 0.000 1.082 142 H CA 1.099 56.951 56.048 -0.326 0.000 1.342 142 H CB -0.066 29.514 29.762 -0.303 0.000 1.389 142 H HN -0.023 nan 8.280 nan 0.000 0.511 143 A N 1.159 124.022 122.820 0.072 0.000 1.933 143 A HA -0.176 4.047 4.320 -0.161 0.000 0.218 143 A C 2.386 180.108 177.584 0.231 0.000 1.175 143 A CA 1.426 53.601 52.037 0.230 0.000 0.628 143 A CB -0.615 18.583 19.000 0.329 0.000 0.814 143 A HN 0.462 nan 8.150 nan 0.000 0.444 144 R N -1.643 118.859 120.500 0.003 0.000 2.081 144 R HA -0.161 4.083 4.340 -0.161 0.000 0.235 144 R C 1.945 178.226 176.300 -0.032 0.000 1.131 144 R CA 1.786 57.733 56.100 -0.255 0.000 0.960 144 R CB -0.456 29.315 30.300 -0.882 0.000 0.856 144 R HN 0.495 nan 8.270 nan 0.000 0.436 145 F N 0.494 120.288 119.950 -0.260 0.000 2.126 145 F HA -0.249 4.173 4.527 -0.174 0.000 0.299 145 F C 1.388 177.077 175.800 -0.186 0.000 1.096 145 F CA 1.469 59.282 58.000 -0.311 0.000 1.255 145 F CB -0.385 38.331 39.000 -0.473 0.000 0.997 145 F HN 0.020 nan 8.300 nan 0.000 0.479 146 Y N 0.286 120.501 120.300 -0.143 0.000 2.184 146 Y HA 0.056 4.522 4.550 -0.140 0.000 0.290 146 Y C 2.683 178.504 175.900 -0.131 0.000 1.129 146 Y CA 0.595 58.558 58.100 -0.229 0.000 1.144 146 Y CB -1.665 36.777 38.460 -0.030 0.000 0.995 146 Y HN 0.132 nan 8.280 nan 0.000 0.513 147 A N 0.357 123.332 122.820 0.258 0.000 1.908 147 A HA -0.188 4.035 4.320 -0.161 0.000 0.218 147 A C 2.522 180.266 177.584 0.267 0.000 1.181 147 A CA 2.203 54.451 52.037 0.351 0.000 0.627 147 A CB -1.252 18.144 19.000 0.660 0.000 0.818 147 A HN 0.399 nan 8.150 nan 0.000 0.445 148 A N -0.706 122.210 122.820 0.159 0.000 1.883 148 A HA -0.252 3.971 4.320 -0.161 0.000 0.217 148 A C 2.122 179.721 177.584 0.025 0.000 1.186 148 A CA 1.777 53.809 52.037 -0.009 0.000 0.624 148 A CB -0.645 18.113 19.000 -0.403 0.000 0.822 148 A HN 0.676 nan 8.150 nan 0.000 0.444 149 Q N -0.742 118.888 119.800 -0.284 0.000 2.084 149 Q HA -0.135 4.109 4.340 -0.161 0.000 0.202 149 Q C 2.012 177.875 176.000 -0.228 0.000 0.978 149 Q CA 1.307 56.765 55.803 -0.575 0.000 0.844 149 Q CB -0.285 27.824 28.738 -1.049 0.000 0.898 149 Q HN 0.607 nan 8.270 nan 0.000 0.426 150 I N 0.104 120.565 120.570 -0.182 0.000 2.202 150 I HA -0.203 3.871 4.170 -0.161 0.000 0.242 150 I C 2.346 178.304 176.117 -0.265 0.000 1.091 150 I CA 0.990 62.101 61.300 -0.316 0.000 1.368 150 I CB -1.131 36.662 38.000 -0.345 0.000 1.058 150 I HN 0.060 nan 8.210 nan 0.000 0.410 151 V N 1.328 121.273 119.914 0.052 0.000 2.282 151 V HA -0.291 3.732 4.120 -0.161 0.000 0.249 151 V C 2.645 178.877 176.094 0.230 0.000 1.057 151 V CA 1.758 64.212 62.300 0.256 0.000 1.032 151 V CB -0.614 31.351 31.823 0.237 0.000 0.645 151 V HN 0.334 nan 8.190 nan 0.000 0.447 152 L N -0.588 120.796 121.223 0.269 0.000 2.056 152 L HA -0.159 4.085 4.340 -0.161 0.000 0.207 152 L C 2.611 179.624 176.870 0.238 0.000 1.078 152 L CA 1.919 56.968 54.840 0.349 0.000 0.749 152 L CB -1.046 41.403 42.059 0.649 0.000 0.901 152 L HN 0.346 nan 8.230 nan 0.000 0.433 153 T N -0.279 114.421 114.554 0.242 0.000 2.788 153 T HA -0.141 4.112 4.350 -0.161 0.000 0.268 153 T C 1.639 176.365 174.700 0.044 0.000 1.044 153 T CA 1.234 63.377 62.100 0.071 0.000 1.139 153 T CB -0.215 68.740 68.868 0.146 0.000 0.867 153 T HN 0.081 nan 8.240 nan 0.000 0.454 154 F N 1.363 121.198 119.950 -0.191 0.000 2.325 154 F HA 0.147 4.580 4.527 -0.156 0.000 0.299 154 F C 2.391 177.900 175.800 -0.484 0.000 1.090 154 F CA -0.027 57.630 58.000 -0.571 0.000 1.392 154 F CB -0.803 37.628 39.000 -0.947 0.000 1.053 154 F HN 0.296 nan 8.300 nan 0.000 0.521 155 E N -0.624 119.631 120.200 0.093 0.000 2.072 155 E HA -0.271 3.982 4.350 -0.161 0.000 0.191 155 E C 2.250 178.860 176.600 0.018 0.000 0.985 155 E CA 1.132 57.606 56.400 0.122 0.000 0.801 155 E CB -0.419 29.361 29.700 0.133 0.000 0.750 155 E HN 0.392 nan 8.360 nan 0.000 0.452 156 Y N 1.233 121.399 120.300 -0.224 0.000 2.070 156 Y HA -0.204 4.249 4.550 -0.161 0.000 0.279 156 Y C 1.997 177.745 175.900 -0.253 0.000 1.134 156 Y CA 1.881 59.781 58.100 -0.335 0.000 1.113 156 Y CB -0.460 37.465 38.460 -0.892 0.000 0.981 156 Y HN 0.011 nan 8.280 nan 0.000 0.487 157 L N -0.515 120.581 121.223 -0.212 0.000 2.013 157 L HA -0.315 3.929 4.340 -0.161 0.000 0.212 157 L C 2.509 179.274 176.870 -0.174 0.000 1.073 157 L CA 1.687 56.385 54.840 -0.236 0.000 0.753 157 L CB -0.881 41.189 42.059 0.019 0.000 0.890 157 L HN 0.366 nan 8.230 nan 0.000 0.432 158 H N -0.660 118.295 119.070 -0.191 0.000 2.456 158 H HA -0.106 4.355 4.556 -0.159 0.000 0.296 158 H C 2.574 177.787 175.328 -0.192 0.000 1.079 158 H CA 1.306 57.254 56.048 -0.166 0.000 1.322 158 H CB -0.452 29.279 29.762 -0.052 0.000 1.388 158 H HN 0.409 nan 8.280 nan 0.000 0.538 159 S N 0.043 115.675 115.700 -0.112 0.000 2.481 159 S HA -0.055 4.318 4.470 -0.161 0.000 0.231 159 S C 1.495 175.919 174.600 -0.294 0.000 0.996 159 S CA 0.556 58.654 58.200 -0.170 0.000 0.942 159 S CB -0.188 62.908 63.200 -0.173 0.000 0.768 159 S HN 0.114 nan 8.310 nan 0.000 0.520 160 L N 1.715 122.660 121.223 -0.462 0.000 2.653 160 L HA 0.359 4.602 4.340 -0.161 0.000 0.231 160 L C -0.018 176.552 176.870 -0.500 0.000 1.153 160 L CA 0.235 54.682 54.840 -0.655 0.000 0.933 160 L CB -0.706 40.623 42.059 -1.218 0.000 1.175 160 L HN 0.100 nan 8.230 nan 0.000 0.473 161 D N -0.240 119.976 120.400 -0.306 0.000 2.945 161 D HA -0.219 4.325 4.640 -0.161 0.000 0.225 161 D C -0.027 176.139 176.300 -0.225 0.000 1.158 161 D CA 0.776 54.640 54.000 -0.226 0.000 0.805 161 D CB -1.221 39.465 40.800 -0.189 0.000 1.098 161 D HN 0.241 nan 8.370 nan 0.000 0.426 162 L N 0.674 121.760 121.223 -0.228 0.000 2.282 162 L HA 0.490 4.734 4.340 -0.161 0.000 0.288 162 L C 0.755 177.619 176.870 -0.010 0.000 1.033 162 L CA -0.621 54.138 54.840 -0.135 0.000 0.807 162 L CB 1.392 43.343 42.059 -0.179 0.000 1.209 162 L HN -0.113 nan 8.230 nan 0.000 0.423 163 I N 2.592 123.165 120.570 0.005 0.000 2.354 163 I HA 0.102 4.176 4.170 -0.161 0.000 0.292 163 I C 0.245 176.444 176.117 0.136 0.000 0.989 163 I CA -0.490 60.815 61.300 0.008 0.000 1.188 163 I CB 1.731 39.700 38.000 -0.051 0.000 1.342 163 I HN 0.584 nan 8.210 nan 0.000 0.457 164 Y N 6.503 126.791 120.300 -0.020 0.000 2.114 164 Y HA -0.077 4.378 4.550 -0.159 0.000 0.284 164 Y C 1.500 177.449 175.900 0.081 0.000 1.119 164 Y CA 1.308 59.446 58.100 0.063 0.000 1.108 164 Y CB 0.131 38.627 38.460 0.059 0.000 0.995 164 Y HN 0.544 nan 8.280 nan 0.000 0.491 165 R N -0.209 120.227 120.500 -0.108 0.000 3.963 165 R HA -0.227 4.017 4.340 -0.161 0.000 0.394 165 R C -0.605 175.520 176.300 -0.292 0.000 1.131 165 R CA 1.035 57.044 56.100 -0.153 0.000 1.059 165 R CB -2.180 28.101 30.300 -0.032 0.000 1.614 165 R HN 0.432 nan 8.270 nan 0.000 0.546 166 D N 0.059 120.126 120.400 -0.556 0.000 3.118 166 D HA 0.137 4.680 4.640 -0.161 0.000 0.352 166 D C -0.909 175.324 176.300 -0.113 0.000 1.498 166 D CA -0.427 53.342 54.000 -0.385 0.000 0.759 166 D CB 0.379 40.972 40.800 -0.345 0.000 1.251 166 D HN 0.064 nan 8.370 nan 0.000 0.504 167 L N 2.214 123.559 121.223 0.202 0.000 2.455 167 L HA 0.390 4.634 4.340 -0.161 0.000 0.272 167 L C -0.191 176.572 176.870 -0.179 0.000 1.174 167 L CA 0.855 55.897 54.840 0.337 0.000 0.869 167 L CB -0.053 42.306 42.059 0.501 0.000 1.130 167 L HN 0.264 nan 8.230 nan 0.000 0.474 168 K N 2.487 122.749 120.400 -0.229 0.000 2.774 168 K HA 0.294 4.517 4.320 -0.161 0.000 0.283 168 K C -2.862 173.658 176.600 -0.133 0.000 1.050 168 K CA -1.194 54.767 56.287 -0.544 0.000 0.872 168 K CB 0.272 32.374 32.500 -0.662 0.000 1.434 168 K HN 0.079 nan 8.250 nan 0.000 0.372 169 P HA -0.189 nan 4.420 nan 0.000 0.217 169 P C 0.355 177.741 177.300 0.143 0.000 1.148 169 P CA 1.442 64.613 63.100 0.117 0.000 0.828 169 P CB 0.154 31.987 31.700 0.221 0.000 0.783 170 E N -1.114 119.141 120.200 0.092 0.000 2.204 170 E HA -0.127 4.126 4.350 -0.161 0.000 0.195 170 E C 1.231 177.850 176.600 0.032 0.000 0.990 170 E CA 0.901 57.324 56.400 0.039 0.000 0.821 170 E CB -0.565 29.078 29.700 -0.095 0.000 0.750 170 E HN 0.269 nan 8.360 nan 0.000 0.477 171 N N -0.431 118.283 118.700 0.023 0.000 2.236 171 N HA 0.103 4.747 4.740 -0.161 0.000 0.196 171 N C -0.572 174.968 175.510 0.049 0.000 1.114 171 N CA 0.171 53.243 53.050 0.037 0.000 0.859 171 N CB 0.577 39.107 38.487 0.073 0.000 0.982 171 N HN 0.108 nan 8.380 nan 0.000 0.493 172 L N 1.356 122.605 121.223 0.043 0.000 2.262 172 L HA 0.417 4.661 4.340 -0.161 0.000 0.288 172 L C -0.128 176.764 176.870 0.037 0.000 1.035 172 L CA -0.388 54.459 54.840 0.013 0.000 0.820 172 L CB 0.863 42.892 42.059 -0.050 0.000 1.204 172 L HN -0.184 nan 8.230 nan 0.000 0.424 173 M N 3.926 123.565 119.600 0.066 0.000 2.359 173 M HA 0.485 4.869 4.480 -0.161 0.000 0.322 173 M C -0.207 176.114 176.300 0.035 0.000 1.166 173 M CA -0.660 54.698 55.300 0.097 0.000 1.067 173 M CB 2.017 34.714 32.600 0.162 0.000 1.523 173 M HN 0.287 nan 8.290 nan 0.000 0.467 174 I N 1.955 122.538 120.570 0.021 0.000 2.354 174 I HA 0.233 4.306 4.170 -0.161 0.000 0.292 174 I C -0.035 176.086 176.117 0.007 0.000 0.989 174 I CA -0.801 60.488 61.300 -0.018 0.000 1.188 174 I CB 1.105 39.035 38.000 -0.118 0.000 1.342 174 I HN 0.613 nan 8.210 nan 0.000 0.457 175 D N 5.000 125.419 120.400 0.030 0.000 2.506 175 D HA 0.077 4.620 4.640 -0.161 0.000 0.272 175 D C 0.752 177.016 176.300 -0.060 0.000 1.214 175 D CA -0.424 53.574 54.000 -0.004 0.000 1.067 175 D CB 0.684 41.503 40.800 0.031 0.000 1.117 175 D HN 0.270 nan 8.370 nan 0.000 0.578 176 Q N -0.946 118.776 119.800 -0.130 0.000 2.152 176 Q HA -0.189 4.055 4.340 -0.161 0.000 0.206 176 Q C 1.487 177.350 176.000 -0.227 0.000 0.985 176 Q CA 1.780 57.418 55.803 -0.275 0.000 0.863 176 Q CB -0.239 28.227 28.738 -0.453 0.000 0.904 176 Q HN 0.534 nan 8.270 nan 0.000 0.422 177 Q N -1.558 118.188 119.800 -0.089 0.000 2.403 177 Q HA 0.221 4.464 4.340 -0.161 0.000 0.203 177 Q C 0.873 176.921 176.000 0.079 0.000 0.932 177 Q CA 0.719 56.526 55.803 0.006 0.000 0.945 177 Q CB 0.245 29.052 28.738 0.114 0.000 1.045 177 Q HN 0.518 nan 8.270 nan 0.000 0.511 178 G N -1.327 107.479 108.800 0.010 0.000 2.176 178 G HA2 -0.321 3.543 3.960 -0.161 0.000 0.253 178 G HA3 -0.321 3.543 3.960 -0.161 0.000 0.253 178 G C -0.213 174.798 174.900 0.185 0.000 0.979 178 G CA -0.133 44.959 45.100 -0.014 0.000 0.641 178 G HN 0.303 nan 8.290 nan 0.000 0.530 179 Y N -0.082 120.319 120.300 0.168 0.000 2.295 179 Y HA 0.672 5.128 4.550 -0.156 0.000 0.331 179 Y C 1.504 177.456 175.900 0.088 0.000 1.311 179 Y CA -0.609 57.595 58.100 0.173 0.000 1.430 179 Y CB 0.537 39.102 38.460 0.175 0.000 1.339 179 Y HN 0.135 nan 8.280 nan 0.000 0.552 180 I N 1.951 122.625 120.570 0.174 0.000 2.577 180 I HA 0.257 4.331 4.170 -0.161 0.000 0.300 180 I C -0.516 175.715 176.117 0.189 0.000 0.990 180 I CA -0.816 60.528 61.300 0.072 0.000 1.283 180 I CB 0.864 38.810 38.000 -0.089 0.000 1.411 180 I HN 0.287 nan 8.210 nan 0.000 0.515 181 K N 5.021 125.499 120.400 0.130 0.000 2.604 181 K HA 0.363 4.587 4.320 -0.161 0.000 0.247 181 K C -1.133 175.549 176.600 0.137 0.000 0.956 181 K CA -0.603 55.781 56.287 0.162 0.000 0.896 181 K CB 1.880 34.467 32.500 0.145 0.000 1.131 181 K HN 0.251 nan 8.250 nan 0.000 0.440 182 V N 3.085 123.091 119.914 0.153 0.000 2.572 182 V HA 0.200 4.224 4.120 -0.161 0.000 0.291 182 V C 0.919 177.109 176.094 0.160 0.000 1.039 182 V CA -0.023 62.321 62.300 0.073 0.000 1.055 182 V CB 0.807 32.612 31.823 -0.030 0.000 0.969 182 V HN 0.886 nan 8.190 nan 0.000 0.482 183 T N 0.668 115.263 114.554 0.067 0.000 2.926 183 T HA 0.586 4.839 4.350 -0.161 0.000 0.289 183 T C -0.530 174.145 174.700 -0.043 0.000 1.054 183 T CA -0.604 61.569 62.100 0.121 0.000 1.015 183 T CB 1.752 70.692 68.868 0.120 0.000 1.167 183 T HN 0.710 nan 8.240 nan 0.000 0.526 184 D N -0.018 120.417 120.400 0.058 0.000 4.621 184 D HA -0.161 4.382 4.640 -0.161 0.000 0.241 184 D C -1.038 175.195 176.300 -0.112 0.000 1.065 184 D CA 0.272 54.282 54.000 0.017 0.000 1.247 184 D CB -1.001 39.773 40.800 -0.043 0.000 0.793 184 D HN 0.573 nan 8.370 nan 0.000 0.391 185 F N 0.972 121.034 119.950 0.186 0.000 2.850 185 F HA 0.381 4.811 4.527 -0.162 0.000 0.306 185 F C 2.074 177.918 175.800 0.073 0.000 1.162 185 F CA 0.028 58.154 58.000 0.209 0.000 1.327 185 F CB 0.901 40.061 39.000 0.266 0.000 0.953 185 F HN 0.358 nan 8.300 nan 0.000 0.507 186 G N -0.846 107.950 108.800 -0.007 0.000 2.679 186 G HA2 -0.132 3.731 3.960 -0.161 0.000 0.212 186 G HA3 -0.132 3.731 3.960 -0.161 0.000 0.212 186 G C 0.911 175.532 174.900 -0.464 0.000 1.137 186 G CA 0.609 45.560 45.100 -0.249 0.000 0.787 186 G HN 0.340 nan 8.290 nan 0.000 0.534 187 F N 0.322 120.330 119.950 0.097 0.000 2.746 187 F HA 0.542 4.973 4.527 -0.161 0.000 0.320 187 F C 1.433 177.281 175.800 0.080 0.000 1.097 187 F CA -1.155 56.894 58.000 0.081 0.000 1.195 187 F CB 0.189 39.155 39.000 -0.056 0.000 1.056 187 F HN 0.122 nan 8.300 nan 0.000 0.562 188 A N 1.319 124.282 122.820 0.239 0.000 2.366 188 A HA 0.521 4.745 4.320 -0.161 0.000 0.249 188 A C 0.150 177.873 177.584 0.231 0.000 1.084 188 A CA -0.007 52.188 52.037 0.263 0.000 0.794 188 A CB 0.480 19.746 19.000 0.444 0.000 1.034 188 A HN 0.256 nan 8.150 nan 0.000 0.491 189 K N 0.073 120.579 120.400 0.178 0.000 2.542 189 K HA 0.404 4.627 4.320 -0.161 0.000 0.259 189 K C -1.053 175.588 176.600 0.068 0.000 0.932 189 K CA -0.630 55.739 56.287 0.137 0.000 0.820 189 K CB 1.660 34.223 32.500 0.105 0.000 1.345 189 K HN 0.769 nan 8.250 nan 0.000 0.432 190 R N 2.912 123.455 120.500 0.071 0.000 2.198 190 R HA 0.433 4.677 4.340 -0.161 0.000 0.339 190 R C -1.166 175.127 176.300 -0.011 0.000 1.020 190 R CA -0.402 55.677 56.100 -0.035 0.000 0.864 190 R CB 0.670 30.910 30.300 -0.101 0.000 1.105 190 R HN 0.379 nan 8.270 nan 0.000 0.463 191 V N 1.332 121.207 119.914 -0.065 0.000 2.891 191 V HA 0.510 4.534 4.120 -0.161 0.000 0.304 191 V C -1.539 174.494 176.094 -0.102 0.000 1.171 191 V CA -1.274 60.986 62.300 -0.067 0.000 0.943 191 V CB 1.768 33.541 31.823 -0.083 0.000 1.037 191 V HN 0.771 nan 8.190 nan 0.000 0.427 192 K N 3.285 123.636 120.400 -0.082 0.000 2.240 192 K HA 0.994 5.218 4.320 -0.161 0.000 0.271 192 K C 0.408 176.949 176.600 -0.098 0.000 1.018 192 K CA 0.627 56.861 56.287 -0.089 0.000 0.874 192 K CB 1.247 33.710 32.500 -0.061 0.000 1.098 192 K HN 2.384 nan 8.250 nan 0.000 0.458 193 G N 2.195 110.921 108.800 -0.123 0.000 2.475 193 G HA2 -0.183 3.681 3.960 -0.161 0.000 0.223 193 G HA3 -0.183 3.681 3.960 -0.161 0.000 0.223 193 G C -1.022 173.736 174.900 -0.238 0.000 1.201 193 G CA -0.606 44.407 45.100 -0.145 0.000 0.962 193 G HN 0.707 nan 8.290 nan 0.000 0.586 194 R N -0.383 119.919 120.500 -0.328 0.000 2.758 194 R HA 0.782 5.025 4.340 -0.161 0.000 0.265 194 R C -0.245 175.586 176.300 -0.783 0.000 1.016 194 R CA 0.034 55.772 56.100 -0.604 0.000 1.040 194 R CB 1.792 31.635 30.300 -0.761 0.000 1.152 194 R HN 0.748 nan 8.270 nan 0.000 0.503 195 T N -0.503 113.393 114.554 -1.098 0.000 2.816 195 T HA 0.533 4.786 4.350 -0.161 0.000 0.299 195 T C -1.458 172.576 174.700 -1.110 0.000 1.230 195 T CA -0.630 60.970 62.100 -0.833 0.000 1.007 195 T CB 1.033 69.612 68.868 -0.481 0.000 1.289 195 T HN 0.474 nan 8.240 nan 0.000 0.508 199 C N 1.672 120.942 119.300 -0.050 0.000 3.321 199 C HA 1.083 5.446 4.460 -0.161 0.000 0.329 199 C C 0.471 175.275 174.990 -0.310 0.000 1.394 199 C CA 0.037 58.961 59.018 -0.157 0.000 1.291 199 C CB 1.144 28.879 27.740 -0.008 0.000 1.606 199 C HN 2.501 nan 8.230 nan 0.000 0.463 200 G N 0.748 109.187 108.800 -0.600 0.000 2.352 200 G HA2 0.402 4.266 3.960 -0.161 0.000 0.324 200 G HA3 0.402 4.266 3.960 -0.161 0.000 0.324 200 G C -0.848 173.852 174.900 -0.333 0.000 1.249 200 G CA -0.097 44.705 45.100 -0.496 0.000 1.053 200 G HN 1.503 nan 8.290 nan 0.000 0.492 201 T N 2.706 117.179 114.554 -0.136 0.000 2.792 201 T HA 0.589 4.842 4.350 -0.161 0.000 0.280 201 T C -1.315 173.472 174.700 0.145 0.000 0.990 201 T CA -0.533 61.567 62.100 -0.000 0.000 0.960 201 T CB 2.185 71.059 68.868 0.011 0.000 0.939 201 T HN 0.319 nan 8.240 nan 0.000 0.439 202 P HA -0.230 nan 4.420 nan 0.000 0.221 202 P C 1.222 178.701 177.300 0.299 0.000 1.160 202 P CA 1.381 64.667 63.100 0.309 0.000 0.933 202 P CB 0.233 32.047 31.700 0.191 0.000 0.793 203 E N -2.737 117.639 120.200 0.294 0.000 2.267 203 E HA -0.171 4.083 4.350 -0.161 0.000 0.197 203 E C 1.268 177.985 176.600 0.195 0.000 0.998 203 E CA 1.041 57.605 56.400 0.274 0.000 0.830 203 E CB -0.600 29.273 29.700 0.288 0.000 0.751 203 E HN 0.478 nan 8.360 nan 0.000 0.491 204 Y N -0.516 119.915 120.300 0.219 0.000 2.467 204 Y HA 0.245 4.697 4.550 -0.163 0.000 0.250 204 Y C 0.195 176.231 175.900 0.228 0.000 1.155 204 Y CA -0.331 57.923 58.100 0.257 0.000 1.249 204 Y CB 0.300 38.876 38.460 0.193 0.000 1.146 204 Y HN -0.112 nan 8.280 nan 0.000 0.524 205 L N 0.831 122.168 121.223 0.190 0.000 2.416 205 L HA 0.340 4.584 4.340 -0.161 0.000 0.272 205 L C 0.742 177.427 176.870 -0.307 0.000 1.161 205 L CA -0.621 54.178 54.840 -0.068 0.000 0.845 205 L CB 0.467 42.419 42.059 -0.177 0.000 1.119 205 L HN 0.088 nan 8.230 nan 0.000 0.464 206 A N 5.214 127.674 122.820 -0.600 0.000 2.332 206 A HA 0.387 4.610 4.320 -0.161 0.000 0.258 206 A C -1.616 175.384 177.584 -0.974 0.000 1.087 206 A CA -1.238 50.014 52.037 -1.310 0.000 0.802 206 A CB 0.155 18.636 19.000 -0.866 0.000 1.042 206 A HN 0.596 nan 8.150 nan 0.000 0.489 207 P HA -0.225 nan 4.420 nan 0.000 0.215 207 P C 1.241 178.272 177.300 -0.448 0.000 1.157 207 P CA 1.784 64.493 63.100 -0.651 0.000 0.874 207 P CB 0.057 31.410 31.700 -0.577 0.000 0.790 208 E N -0.203 119.749 120.200 -0.413 0.000 2.338 208 E HA -0.130 4.123 4.350 -0.161 0.000 0.197 208 E C 1.861 178.293 176.600 -0.280 0.000 1.007 208 E CA 1.027 57.272 56.400 -0.258 0.000 0.849 208 E CB -0.971 28.633 29.700 -0.160 0.000 0.774 208 E HN 0.315 nan 8.360 nan 0.000 0.506 209 I N 0.739 121.018 120.570 -0.484 0.000 2.400 209 I HA -0.135 3.939 4.170 -0.161 0.000 0.248 209 I C 2.561 178.471 176.117 -0.344 0.000 1.109 209 I CA 0.555 61.532 61.300 -0.539 0.000 1.425 209 I CB -0.159 37.430 38.000 -0.684 0.000 1.094 209 I HN -0.001 nan 8.210 nan 0.000 0.425 210 I N 0.943 121.270 120.570 -0.406 0.000 2.179 210 I HA -0.211 3.863 4.170 -0.161 0.000 0.242 210 I C 1.064 177.033 176.117 -0.248 0.000 1.088 210 I CA 0.929 61.977 61.300 -0.421 0.000 1.357 210 I CB -0.166 37.544 38.000 -0.483 0.000 1.051 210 I HN 0.059 nan 8.210 nan 0.000 0.409 211 L N 0.441 121.548 121.223 -0.193 0.000 2.439 211 L HA 0.055 4.298 4.340 -0.161 0.000 0.269 211 L C 1.698 178.552 176.870 -0.027 0.000 1.179 211 L CA -0.133 54.647 54.840 -0.101 0.000 0.828 211 L CB 0.857 42.859 42.059 -0.094 0.000 1.106 211 L HN 0.041 nan 8.230 nan 0.000 0.467 212 S N 0.515 116.223 115.700 0.013 0.000 2.420 212 S HA -0.162 4.212 4.470 -0.161 0.000 0.237 212 S C 0.666 175.379 174.600 0.188 0.000 1.023 212 S CA 1.141 59.390 58.200 0.082 0.000 0.991 212 S CB -0.425 62.807 63.200 0.054 0.000 0.792 212 S HN 0.653 nan 8.310 nan 0.000 0.488 213 K N 1.589 122.073 120.400 0.140 0.000 2.380 213 K HA 0.355 4.578 4.320 -0.161 0.000 0.267 213 K C 0.685 177.377 176.600 0.154 0.000 0.990 213 K CA -0.031 56.366 56.287 0.184 0.000 0.946 213 K CB 0.054 32.602 32.500 0.081 0.000 0.937 213 K HN 0.074 nan 8.250 nan 0.000 0.491 214 G N 0.865 109.652 108.800 -0.022 0.000 2.667 214 G HA2 0.315 4.178 3.960 -0.161 0.000 0.250 214 G HA3 0.315 4.178 3.960 -0.161 0.000 0.250 214 G C -0.946 173.736 174.900 -0.363 0.000 1.212 214 G CA -0.512 44.115 45.100 -0.788 0.000 0.874 214 G HN 0.759 nan 8.290 nan 0.000 0.561 215 Y N -1.185 118.809 120.300 -0.510 0.000 2.677 215 Y HA 0.711 5.164 4.550 -0.161 0.000 0.334 215 Y C -0.371 175.346 175.900 -0.305 0.000 1.154 215 Y CA -1.511 56.399 58.100 -0.317 0.000 1.070 215 Y CB 1.167 39.483 38.460 -0.239 0.000 1.294 215 Y HN 0.713 nan 8.280 nan 0.000 0.475 216 N N -0.851 117.839 118.700 -0.015 0.000 3.379 216 N HA 0.247 4.890 4.740 -0.161 0.000 0.350 216 N C 0.072 175.566 175.510 -0.027 0.000 1.553 216 N CA -0.620 52.368 53.050 -0.103 0.000 0.712 216 N CB 0.567 38.982 38.487 -0.119 0.000 1.880 216 N HN 0.737 nan 8.380 nan 0.000 0.648 217 K N -1.525 118.776 120.400 -0.165 0.000 2.360 217 K HA -0.034 4.190 4.320 -0.161 0.000 0.201 217 K C 1.418 177.906 176.600 -0.186 0.000 1.046 217 K CA 1.341 57.420 56.287 -0.347 0.000 0.940 217 K CB -0.541 31.507 32.500 -0.753 0.000 0.748 217 K HN 0.470 nan 8.250 nan 0.000 0.465 218 A N 2.121 124.966 122.820 0.042 0.000 2.076 218 A HA -0.125 4.099 4.320 -0.161 0.000 0.220 218 A C 2.390 180.104 177.584 0.216 0.000 1.160 218 A CA 1.645 53.833 52.037 0.252 0.000 0.653 218 A CB -0.819 18.312 19.000 0.219 0.000 0.801 218 A HN 0.366 nan 8.150 nan 0.000 0.455 219 V N -2.497 117.459 119.914 0.070 0.000 2.626 219 V HA -0.171 3.853 4.120 -0.161 0.000 0.252 219 V C 1.631 177.778 176.094 0.088 0.000 1.067 219 V CA 2.310 64.629 62.300 0.032 0.000 1.081 219 V CB -0.674 31.052 31.823 -0.162 0.000 0.686 219 V HN 0.372 nan 8.190 nan 0.000 0.468 220 D N -0.067 120.286 120.400 -0.078 0.000 2.149 220 D HA -0.097 4.447 4.640 -0.161 0.000 0.201 220 D C 1.797 178.123 176.300 0.044 0.000 0.972 220 D CA 1.611 55.468 54.000 -0.239 0.000 0.835 220 D CB -0.284 39.949 40.800 -0.946 0.000 0.966 220 D HN 0.734 nan 8.370 nan 0.000 0.476 221 W N 0.412 121.908 121.300 0.326 0.000 2.402 221 W HA -0.081 4.481 4.660 -0.164 0.000 0.286 221 W C 2.363 179.100 176.519 0.363 0.000 1.221 221 W CA -0.243 57.330 57.345 0.379 0.000 1.257 221 W CB -0.345 29.305 29.460 0.318 0.000 1.120 221 W HN 0.074 nan 8.180 nan 0.000 0.551 222 W N 1.431 122.948 121.300 0.363 0.000 2.379 222 W HA -0.178 4.388 4.660 -0.156 0.000 0.307 222 W C 2.038 178.713 176.519 0.259 0.000 1.200 222 W CA 2.276 59.774 57.345 0.254 0.000 1.297 222 W CB -0.918 28.629 29.460 0.144 0.000 1.140 222 W HN -0.099 nan 8.180 nan 0.000 0.507 223 A N 1.220 124.383 122.820 0.570 0.000 1.940 223 A HA -0.235 3.989 4.320 -0.161 0.000 0.219 223 A C 1.997 179.867 177.584 0.475 0.000 1.176 223 A CA 1.879 54.245 52.037 0.549 0.000 0.631 223 A CB -1.189 18.136 19.000 0.540 0.000 0.814 223 A HN 0.359 nan 8.150 nan 0.000 0.446 224 L N 0.186 121.699 121.223 0.484 0.000 2.083 224 L HA -0.040 4.204 4.340 -0.161 0.000 0.209 224 L C 2.322 179.365 176.870 0.289 0.000 1.083 224 L CA 2.353 57.455 54.840 0.436 0.000 0.752 224 L CB -1.113 41.290 42.059 0.574 0.000 0.899 224 L HN 0.280 nan 8.230 nan 0.000 0.433 225 G N -1.020 107.885 108.800 0.175 0.000 2.418 225 G HA2 -0.195 3.669 3.960 -0.161 0.000 0.217 225 G HA3 -0.195 3.669 3.960 -0.161 0.000 0.217 225 G C 1.507 176.389 174.900 -0.029 0.000 1.158 225 G CA 1.099 46.199 45.100 -0.000 0.000 0.771 225 G HN 0.343 nan 8.290 nan 0.000 0.545 226 V N 0.726 120.577 119.914 -0.104 0.000 2.343 226 V HA -0.143 3.880 4.120 -0.161 0.000 0.247 226 V C 2.678 178.788 176.094 0.028 0.000 1.051 226 V CA 1.630 63.810 62.300 -0.199 0.000 1.036 226 V CB -0.538 30.971 31.823 -0.523 0.000 0.654 226 V HN 0.339 nan 8.190 nan 0.000 0.451 227 L N -0.018 121.388 121.223 0.304 0.000 1.994 227 L HA -0.135 4.108 4.340 -0.161 0.000 0.208 227 L C 2.224 179.255 176.870 0.269 0.000 1.071 227 L CA 1.917 57.014 54.840 0.428 0.000 0.745 227 L CB -0.475 41.837 42.059 0.422 0.000 0.892 227 L HN 0.205 nan 8.230 nan 0.000 0.431 228 I N -1.650 119.043 120.570 0.204 0.000 2.163 228 I HA -0.358 3.716 4.170 -0.161 0.000 0.243 228 I C 2.418 178.571 176.117 0.059 0.000 1.085 228 I CA 1.736 63.099 61.300 0.105 0.000 1.347 228 I CB -0.573 37.405 38.000 -0.038 0.000 1.044 228 I HN 0.356 nan 8.210 nan 0.000 0.408 229 Y N 1.631 121.922 120.300 -0.015 0.000 2.145 229 Y HA -0.296 4.159 4.550 -0.158 0.000 0.286 229 Y C 2.590 178.532 175.900 0.070 0.000 1.145 229 Y CA 2.057 60.204 58.100 0.078 0.000 1.148 229 Y CB -0.333 38.156 38.460 0.048 0.000 0.981 229 Y HN 0.166 nan 8.280 nan 0.000 0.507 230 E N -0.462 119.943 120.200 0.343 0.000 2.072 230 E HA -0.217 4.037 4.350 -0.161 0.000 0.191 230 E C 2.201 178.813 176.600 0.021 0.000 0.985 230 E CA 1.444 57.969 56.400 0.207 0.000 0.801 230 E CB -0.185 29.657 29.700 0.238 0.000 0.750 230 E HN 0.528 nan 8.360 nan 0.000 0.452 231 M N -0.097 119.525 119.600 0.037 0.000 2.149 231 M HA -0.161 4.223 4.480 -0.161 0.000 0.261 231 M C 2.302 178.537 176.300 -0.107 0.000 1.064 231 M CA 1.585 56.838 55.300 -0.078 0.000 1.102 231 M CB -0.069 32.654 32.600 0.204 0.000 1.369 231 M HN 0.176 nan 8.290 nan 0.000 0.408 232 A N -0.638 122.152 122.820 -0.050 0.000 2.081 232 A HA 0.318 4.541 4.320 -0.161 0.000 0.214 232 A C 2.169 179.835 177.584 0.137 0.000 1.158 232 A CA 1.150 53.148 52.037 -0.065 0.000 0.724 232 A CB -0.340 18.396 19.000 -0.440 0.000 0.826 232 A HN 0.447 nan 8.150 nan 0.000 0.463 233 A N -2.159 120.678 122.820 0.028 0.000 2.014 233 A HA 0.446 4.670 4.320 -0.161 0.000 0.210 233 A C 1.859 179.219 177.584 -0.373 0.000 1.188 233 A CA 1.365 53.265 52.037 -0.227 0.000 0.731 233 A CB -0.324 18.153 19.000 -0.872 0.000 0.858 233 A HN 1.689 nan 8.150 nan 0.000 0.464 234 G N -2.424 106.208 108.800 -0.280 0.000 2.213 234 G HA2 -0.189 3.674 3.960 -0.161 0.000 0.226 234 G HA3 -0.189 3.674 3.960 -0.161 0.000 0.226 234 G C 0.072 174.951 174.900 -0.035 0.000 0.992 234 G CA 0.496 45.489 45.100 -0.178 0.000 0.632 234 G HN 1.541 nan 8.290 nan 0.000 0.511 235 Y N -1.300 119.043 120.300 0.071 0.000 2.597 235 Y HA 0.817 5.273 4.550 -0.156 0.000 0.340 235 Y C -2.855 173.188 175.900 0.238 0.000 1.097 235 Y CA -2.931 55.216 58.100 0.079 0.000 1.037 235 Y CB 0.699 39.151 38.460 -0.014 0.000 1.305 235 Y HN 0.082 nan 8.280 nan 0.000 0.463 236 P HA 0.138 nan 4.420 nan 0.000 0.272 236 P C -2.241 175.069 177.300 0.016 0.000 1.230 236 P CA -1.437 61.778 63.100 0.192 0.000 0.788 236 P CB 1.492 33.286 31.700 0.158 0.000 0.949 237 P HA 0.006 nan 4.420 nan 0.000 0.225 237 P C -0.328 176.281 177.300 -1.152 0.000 1.156 237 P CA 1.182 63.403 63.100 -1.465 0.000 0.787 237 P CB 0.108 30.609 31.700 -1.999 0.000 0.802 238 F N 1.188 121.035 119.950 -0.173 0.000 2.612 238 F HA 0.443 4.874 4.527 -0.160 0.000 0.332 238 F C -0.134 175.686 175.800 0.035 0.000 1.167 238 F CA -1.229 56.699 58.000 -0.121 0.000 0.970 238 F CB 1.177 40.142 39.000 -0.058 0.000 1.234 238 F HN -0.210 nan 8.300 nan 0.000 0.453 239 F N 0.933 120.931 119.950 0.080 0.000 2.645 239 F HA 1.010 5.440 4.527 -0.162 0.000 0.310 239 F C -0.980 174.825 175.800 0.009 0.000 1.102 239 F CA -1.558 56.468 58.000 0.044 0.000 0.952 239 F CB 1.343 40.359 39.000 0.027 0.000 1.326 239 F HN 0.680 nan 8.300 nan 0.000 0.456 240 A N 1.775 124.778 122.820 0.304 0.000 2.511 240 A HA 0.512 4.735 4.320 -0.161 0.000 0.293 240 A C -0.682 176.983 177.584 0.135 0.000 1.098 240 A CA -0.389 51.744 52.037 0.160 0.000 0.643 240 A CB 0.471 19.479 19.000 0.012 0.000 1.302 240 A HN 0.701 nan 8.150 nan 0.000 0.446 241 D N 0.285 120.728 120.400 0.071 0.000 2.144 241 D HA 0.040 4.583 4.640 -0.161 0.000 0.200 241 D C 0.241 176.545 176.300 0.007 0.000 0.978 241 D CA 1.513 55.538 54.000 0.041 0.000 0.833 241 D CB 0.215 41.029 40.800 0.024 0.000 0.961 241 D HN 0.352 nan 8.370 nan 0.000 0.470 242 Q N -0.960 118.825 119.800 -0.026 0.000 2.377 242 Q HA 0.256 4.500 4.340 -0.161 0.000 0.271 242 Q C -1.919 173.987 176.000 -0.157 0.000 1.077 242 Q CA -1.926 53.835 55.803 -0.071 0.000 0.820 242 Q CB 1.906 30.605 28.738 -0.066 0.000 1.347 242 Q HN -0.124 nan 8.270 nan 0.000 0.444 243 P HA -0.158 nan 4.420 nan 0.000 0.216 243 P C 1.355 178.108 177.300 -0.912 0.000 1.154 243 P CA 1.189 63.967 63.100 -0.538 0.000 0.865 243 P CB 0.217 31.657 31.700 -0.435 0.000 0.789 244 I N -0.882 119.372 120.570 -0.528 0.000 2.361 244 I HA -0.304 3.770 4.170 -0.161 0.000 0.251 244 I C 1.958 177.950 176.117 -0.208 0.000 1.133 244 I CA 1.620 62.723 61.300 -0.327 0.000 1.413 244 I CB -0.135 37.807 38.000 -0.097 0.000 1.073 244 I HN 0.008 nan 8.210 nan 0.000 0.424 245 Q N 0.362 120.052 119.800 -0.184 0.000 2.123 245 Q HA -0.121 4.123 4.340 -0.161 0.000 0.199 245 Q C 2.239 178.180 176.000 -0.099 0.000 0.966 245 Q CA 1.411 57.152 55.803 -0.104 0.000 0.845 245 Q CB 0.049 28.742 28.738 -0.075 0.000 0.907 245 Q HN 0.566 nan 8.270 nan 0.000 0.439 246 I N -0.119 120.355 120.570 -0.160 0.000 2.315 246 I HA -0.265 3.808 4.170 -0.161 0.000 0.248 246 I C 1.718 177.838 176.117 0.004 0.000 1.117 246 I CA 1.003 62.261 61.300 -0.071 0.000 1.404 246 I CB -0.295 37.662 38.000 -0.071 0.000 1.071 246 I HN 0.189 nan 8.210 nan 0.000 0.419 247 Y N 1.240 121.503 120.300 -0.063 0.000 2.181 247 Y HA -0.203 4.250 4.550 -0.162 0.000 0.288 247 Y C 2.533 178.352 175.900 -0.134 0.000 1.146 247 Y CA 0.652 58.684 58.100 -0.113 0.000 1.164 247 Y CB -1.137 37.270 38.460 -0.090 0.000 0.982 247 Y HN 0.239 nan 8.280 nan 0.000 0.515 248 E N 0.350 120.581 120.200 0.052 0.000 2.049 248 E HA -0.238 4.015 4.350 -0.161 0.000 0.198 248 E C 2.130 178.701 176.600 -0.049 0.000 1.007 248 E CA 1.690 58.086 56.400 -0.007 0.000 0.809 248 E CB -0.109 29.582 29.700 -0.016 0.000 0.749 248 E HN 0.445 nan 8.360 nan 0.000 0.450 249 K N 0.267 120.638 120.400 -0.048 0.000 2.057 249 K HA -0.136 4.087 4.320 -0.161 0.000 0.207 249 K C 2.201 178.645 176.600 -0.259 0.000 1.049 249 K CA 1.107 57.373 56.287 -0.036 0.000 0.931 249 K CB -0.157 32.400 32.500 0.095 0.000 0.714 249 K HN 0.155 nan 8.250 nan 0.000 0.440 250 I N 1.164 121.446 120.570 -0.480 0.000 2.127 250 I HA -0.287 3.787 4.170 -0.161 0.000 0.241 250 I C 2.419 178.260 176.117 -0.460 0.000 1.075 250 I CA 1.380 62.177 61.300 -0.838 0.000 1.334 250 I CB -0.613 37.087 38.000 -0.501 0.000 1.040 250 I HN 0.032 nan 8.210 nan 0.000 0.405 251 V N -1.079 118.671 119.914 -0.274 0.000 2.490 251 V HA -0.220 3.804 4.120 -0.161 0.000 0.250 251 V C 2.598 178.622 176.094 -0.117 0.000 1.061 251 V CA 1.956 64.139 62.300 -0.194 0.000 1.064 251 V CB -1.271 30.469 31.823 -0.138 0.000 0.670 251 V HN 0.556 nan 8.190 nan 0.000 0.461 252 S N 1.313 116.959 115.700 -0.089 0.000 2.368 252 S HA 0.108 4.481 4.470 -0.161 0.000 0.224 252 S C 2.034 176.640 174.600 0.010 0.000 1.029 252 S CA 1.842 60.024 58.200 -0.030 0.000 0.988 252 S CB -0.804 62.389 63.200 -0.011 0.000 0.838 252 S HN 2.011 nan 8.310 nan 0.000 0.462 253 G N 1.075 109.888 108.800 0.023 0.000 2.148 253 G HA2 -0.258 3.606 3.960 -0.161 0.000 0.254 253 G HA3 -0.258 3.606 3.960 -0.161 0.000 0.254 253 G C -0.114 174.916 174.900 0.215 0.000 0.981 253 G CA 0.338 45.536 45.100 0.164 0.000 0.670 253 G HN 0.666 nan 8.290 nan 0.000 0.528 254 K N 0.333 120.832 120.400 0.165 0.000 2.349 254 K HA 0.488 4.712 4.320 -0.161 0.000 0.288 254 K C -0.033 176.595 176.600 0.047 0.000 1.058 254 K CA -0.216 56.117 56.287 0.076 0.000 0.953 254 K CB 1.863 34.377 32.500 0.024 0.000 0.997 254 K HN 0.090 nan 8.250 nan 0.000 0.477 255 V N 4.283 124.119 119.914 -0.131 0.000 2.656 255 V HA 0.408 4.431 4.120 -0.161 0.000 0.307 255 V C -0.307 175.421 176.094 -0.609 0.000 1.051 255 V CA -1.056 60.978 62.300 -0.443 0.000 0.893 255 V CB 1.769 33.267 31.823 -0.542 0.000 0.999 255 V HN 0.754 nan 8.190 nan 0.000 0.426 256 R N 3.411 123.530 120.500 -0.634 0.000 2.637 256 R HA 0.757 5.001 4.340 -0.161 0.000 0.291 256 R C -1.729 174.200 176.300 -0.619 0.000 0.963 256 R CA -0.550 55.238 56.100 -0.521 0.000 0.901 256 R CB 1.895 32.035 30.300 -0.266 0.000 1.160 256 R HN 0.476 nan 8.270 nan 0.000 0.457 257 F N 0.963 120.813 119.950 -0.166 0.000 2.522 257 F HA 0.445 4.879 4.527 -0.155 0.000 0.324 257 F C -1.849 173.593 175.800 -0.596 0.000 1.077 257 F CA -2.878 54.853 58.000 -0.449 0.000 0.944 257 F CB 0.971 39.754 39.000 -0.360 0.000 1.175 257 F HN 0.263 nan 8.300 nan 0.000 0.468 258 P HA 0.067 nan 4.420 nan 0.000 0.269 258 P C 0.604 177.588 177.300 -0.527 0.000 1.215 258 P CA 0.020 62.680 63.100 -0.733 0.000 0.780 258 P CB 0.737 31.693 31.700 -1.240 0.000 0.898 259 S N 1.189 116.722 115.700 -0.277 0.000 2.447 259 S HA -0.216 4.157 4.470 -0.161 0.000 0.233 259 S C 1.496 176.076 174.600 -0.034 0.000 1.006 259 S CA 1.324 59.460 58.200 -0.107 0.000 0.957 259 S CB -1.269 61.913 63.200 -0.030 0.000 0.773 259 S HN 0.682 nan 8.310 nan 0.000 0.507 260 H N -0.804 118.298 119.070 0.052 0.000 2.556 260 H HA 0.352 4.811 4.556 -0.163 0.000 0.268 260 H C -0.143 175.307 175.328 0.204 0.000 0.996 260 H CA -0.475 55.635 56.048 0.104 0.000 1.157 260 H CB -0.810 29.005 29.762 0.089 0.000 1.355 260 H HN 0.311 nan 8.280 nan 0.000 0.597 261 F N 2.858 122.709 119.950 -0.165 0.000 2.495 261 F HA 0.161 4.600 4.527 -0.147 0.000 0.365 261 F C 0.925 176.663 175.800 -0.103 0.000 1.090 261 F CA -0.946 56.968 58.000 -0.144 0.000 1.235 261 F CB 0.432 39.249 39.000 -0.304 0.000 1.119 261 F HN 0.279 nan 8.300 nan 0.000 0.562 262 S N 1.378 117.098 115.700 0.033 0.000 2.584 262 S HA 0.082 4.455 4.470 -0.161 0.000 0.270 262 S C 1.317 175.894 174.600 -0.040 0.000 1.346 262 S CA -0.177 58.033 58.200 0.017 0.000 1.018 262 S CB 0.913 64.145 63.200 0.053 0.000 0.899 262 S HN 0.712 nan 8.310 nan 0.000 0.542 263 S N 0.918 116.607 115.700 -0.018 0.000 2.370 263 S HA -0.202 4.172 4.470 -0.161 0.000 0.226 263 S C 1.171 175.734 174.600 -0.062 0.000 1.033 263 S CA 1.395 59.569 58.200 -0.044 0.000 1.011 263 S CB -0.872 62.321 63.200 -0.012 0.000 0.852 263 S HN 0.802 nan 8.310 nan 0.000 0.457 264 D N 1.181 121.584 120.400 0.006 0.000 2.219 264 D HA -0.012 4.531 4.640 -0.161 0.000 0.205 264 D C 1.892 178.159 176.300 -0.054 0.000 0.970 264 D CA 0.848 54.900 54.000 0.086 0.000 0.851 264 D CB -0.257 40.658 40.800 0.192 0.000 0.943 264 D HN 0.378 nan 8.370 nan 0.000 0.488 265 L N 1.685 122.734 121.223 -0.291 0.000 2.056 265 L HA -0.114 4.130 4.340 -0.161 0.000 0.207 265 L C 1.894 178.342 176.870 -0.703 0.000 1.078 265 L CA 1.717 56.046 54.840 -0.851 0.000 0.749 265 L CB -0.388 41.110 42.059 -0.934 0.000 0.901 265 L HN -0.208 nan 8.230 nan 0.000 0.433 266 K N -0.499 119.558 120.400 -0.573 0.000 2.097 266 K HA -0.210 4.014 4.320 -0.161 0.000 0.206 266 K C 1.823 178.091 176.600 -0.553 0.000 1.049 266 K CA 1.597 57.376 56.287 -0.847 0.000 0.933 266 K CB -0.269 31.781 32.500 -0.751 0.000 0.717 266 K HN 0.460 nan 8.250 nan 0.000 0.442 267 D N 0.952 121.173 120.400 -0.299 0.000 2.097 267 D HA -0.164 4.380 4.640 -0.161 0.000 0.197 267 D C 1.854 178.003 176.300 -0.252 0.000 0.984 267 D CA 0.587 54.500 54.000 -0.144 0.000 0.826 267 D CB 0.064 40.898 40.800 0.058 0.000 0.973 267 D HN -0.008 nan 8.370 nan 0.000 0.460 268 L N 0.360 121.315 121.223 -0.448 0.000 2.012 268 L HA -0.089 4.155 4.340 -0.161 0.000 0.210 268 L C 2.086 178.687 176.870 -0.450 0.000 1.073 268 L CA 1.632 56.037 54.840 -0.725 0.000 0.748 268 L CB -0.710 40.847 42.059 -0.836 0.000 0.891 268 L HN 0.213 nan 8.230 nan 0.000 0.431 269 L N -0.875 120.106 121.223 -0.402 0.000 2.083 269 L HA -0.197 4.047 4.340 -0.161 0.000 0.209 269 L C 2.778 179.593 176.870 -0.092 0.000 1.083 269 L CA 1.213 55.932 54.840 -0.201 0.000 0.752 269 L CB -0.548 41.461 42.059 -0.084 0.000 0.899 269 L HN 0.269 nan 8.230 nan 0.000 0.433 270 R N 0.116 120.556 120.500 -0.100 0.000 2.120 270 R HA -0.142 4.101 4.340 -0.161 0.000 0.234 270 R C 1.756 177.986 176.300 -0.117 0.000 1.123 270 R CA 1.570 57.660 56.100 -0.016 0.000 0.975 270 R CB -0.267 30.027 30.300 -0.010 0.000 0.866 270 R HN 0.461 nan 8.270 nan 0.000 0.446 271 N N -0.319 118.208 118.700 -0.289 0.000 2.415 271 N HA 0.020 4.664 4.740 -0.161 0.000 0.176 271 N C 1.413 176.806 175.510 -0.195 0.000 1.042 271 N CA 0.459 53.249 53.050 -0.433 0.000 0.902 271 N CB 0.272 38.002 38.487 -1.260 0.000 0.986 271 N HN 0.102 nan 8.380 nan 0.000 0.447 272 L N -0.209 120.936 121.223 -0.130 0.000 2.145 272 L HA 0.141 4.384 4.340 -0.161 0.000 0.201 272 L C 0.659 177.494 176.870 -0.058 0.000 1.075 272 L CA 0.542 55.388 54.840 0.010 0.000 0.773 272 L CB -0.097 41.974 42.059 0.020 0.000 0.936 272 L HN 0.103 nan 8.230 nan 0.000 0.451 273 L N 1.423 122.488 121.223 -0.263 0.000 2.821 273 L HA 0.072 4.315 4.340 -0.161 0.000 0.239 273 L C 0.058 176.867 176.870 -0.102 0.000 1.391 273 L CA -0.243 54.186 54.840 -0.685 0.000 1.231 273 L CB -0.463 41.242 42.059 -0.591 0.000 1.598 273 L HN 0.193 nan 8.230 nan 0.000 0.428 274 Q N -0.101 119.822 119.800 0.205 0.000 2.360 274 Q HA 0.169 4.412 4.340 -0.161 0.000 0.254 274 Q C 0.597 176.855 176.000 0.430 0.000 0.975 274 Q CA -0.130 55.842 55.803 0.282 0.000 0.912 274 Q CB 1.721 30.559 28.738 0.167 0.000 1.212 274 Q HN 0.188 nan 8.270 nan 0.000 0.452 275 V N 2.867 122.995 119.914 0.356 0.000 2.490 275 V HA -0.162 3.861 4.120 -0.161 0.000 0.250 275 V C 0.539 176.698 176.094 0.109 0.000 1.061 275 V CA 1.806 64.222 62.300 0.193 0.000 1.064 275 V CB -0.555 31.329 31.823 0.103 0.000 0.670 275 V HN 0.821 nan 8.190 nan 0.000 0.461 276 D N -0.436 120.036 120.400 0.119 0.000 2.339 276 D HA 0.221 4.765 4.640 -0.161 0.000 0.241 276 D C 1.088 177.451 176.300 0.106 0.000 1.183 276 D CA -0.047 54.006 54.000 0.087 0.000 0.859 276 D CB 0.767 41.612 40.800 0.075 0.000 1.067 276 D HN 0.115 nan 8.370 nan 0.000 0.484 277 L N 2.703 123.978 121.223 0.087 0.000 2.127 277 L HA -0.142 4.102 4.340 -0.161 0.000 0.211 277 L C 2.519 179.446 176.870 0.095 0.000 1.089 277 L CA 1.464 56.362 54.840 0.097 0.000 0.757 277 L CB -0.850 41.248 42.059 0.065 0.000 0.899 277 L HN 0.599 nan 8.230 nan 0.000 0.434 278 T N -2.745 111.855 114.554 0.077 0.000 3.051 278 T HA -0.095 4.159 4.350 -0.161 0.000 0.269 278 T C 1.590 176.346 174.700 0.092 0.000 1.127 278 T CA 1.565 63.707 62.100 0.071 0.000 1.107 278 T CB -0.100 68.801 68.868 0.055 0.000 0.898 278 T HN 0.414 nan 8.240 nan 0.000 0.517 279 K N 0.502 120.972 120.400 0.117 0.000 2.491 279 K HA 0.410 4.633 4.320 -0.161 0.000 0.211 279 K C 1.083 177.807 176.600 0.208 0.000 1.210 279 K CA -0.211 56.165 56.287 0.149 0.000 1.003 279 K CB -0.114 32.456 32.500 0.117 0.000 1.009 279 K HN 0.501 nan 8.250 nan 0.000 0.577 280 R N 1.149 121.768 120.500 0.198 0.000 2.458 280 R HA 0.150 4.393 4.340 -0.161 0.000 0.303 280 R C -0.960 175.526 176.300 0.310 0.000 1.013 280 R CA -0.483 55.760 56.100 0.238 0.000 1.026 280 R CB -0.410 30.049 30.300 0.264 0.000 0.948 280 R HN 0.175 nan 8.270 nan 0.000 0.417 281 F N 2.962 122.928 119.950 0.027 0.000 2.602 281 F HA 0.095 4.522 4.527 -0.166 0.000 0.367 281 F C 1.805 177.471 175.800 -0.224 0.000 1.126 281 F CA 1.377 59.335 58.000 -0.071 0.000 1.321 281 F CB 0.754 39.718 39.000 -0.061 0.000 1.094 281 F HN 0.875 nan 8.300 nan 0.000 0.594 282 G N 2.592 111.210 108.800 -0.303 0.000 2.258 282 G HA2 -0.356 3.507 3.960 -0.161 0.000 0.233 282 G HA3 -0.356 3.507 3.960 -0.161 0.000 0.233 282 G C 0.857 175.631 174.900 -0.210 0.000 1.006 282 G CA 0.381 45.027 45.100 -0.756 0.000 0.620 282 G HN 0.653 nan 8.290 nan 0.000 0.511 283 N N 0.156 118.853 118.700 -0.005 0.000 2.234 283 N HA 0.449 5.093 4.740 -0.161 0.000 0.227 283 N C 0.811 176.346 175.510 0.043 0.000 1.151 283 N CA -0.082 53.018 53.050 0.084 0.000 0.865 283 N CB 0.064 38.644 38.487 0.155 0.000 1.066 283 N HN 0.534 nan 8.380 nan 0.000 0.515 284 L N -0.476 120.742 121.223 -0.009 0.000 2.578 284 L HA 0.424 4.668 4.340 -0.161 0.000 0.259 284 L C 1.534 178.378 176.870 -0.043 0.000 1.082 284 L CA -0.851 53.980 54.840 -0.016 0.000 0.843 284 L CB 0.369 42.408 42.059 -0.034 0.000 1.535 284 L HN -0.173 nan 8.230 nan 0.000 0.510 285 K N 0.216 120.591 120.400 -0.041 0.000 2.147 285 K HA -0.062 4.162 4.320 -0.161 0.000 0.205 285 K C 1.376 177.935 176.600 -0.068 0.000 1.049 285 K CA 1.177 57.438 56.287 -0.043 0.000 0.936 285 K CB 0.043 32.524 32.500 -0.032 0.000 0.722 285 K HN 0.395 nan 8.250 nan 0.000 0.446 286 N N 0.240 118.875 118.700 -0.107 0.000 2.383 286 N HA 0.050 4.694 4.740 -0.161 0.000 0.192 286 N C 0.752 176.162 175.510 -0.166 0.000 1.141 286 N CA 0.796 53.766 53.050 -0.134 0.000 0.851 286 N CB 0.410 38.798 38.487 -0.165 0.000 0.976 286 N HN 0.317 nan 8.380 nan 0.000 0.465 287 G N 1.245 109.955 108.800 -0.150 0.000 2.627 287 G HA2 -0.392 3.471 3.960 -0.161 0.000 0.312 287 G HA3 -0.392 3.471 3.960 -0.161 0.000 0.312 287 G C 1.090 175.817 174.900 -0.288 0.000 1.299 287 G CA 0.547 45.551 45.100 -0.160 0.000 0.989 287 G HN 0.220 nan 8.290 nan 0.000 0.547 288 V N 1.647 121.404 119.914 -0.261 0.000 2.720 288 V HA -0.147 3.877 4.120 -0.161 0.000 0.256 288 V C 2.585 178.454 176.094 -0.375 0.000 1.082 288 V CA 2.824 64.887 62.300 -0.394 0.000 1.101 288 V CB -0.691 31.013 31.823 -0.199 0.000 0.693 288 V HN 0.637 nan 8.190 nan 0.000 0.479 289 N N 0.536 119.060 118.700 -0.294 0.000 2.205 289 N HA -0.164 4.480 4.740 -0.161 0.000 0.186 289 N C 1.440 176.787 175.510 -0.271 0.000 1.015 289 N CA 1.747 54.634 53.050 -0.271 0.000 0.862 289 N CB -0.407 37.961 38.487 -0.198 0.000 0.986 289 N HN 0.564 nan 8.380 nan 0.000 0.429 290 D N 0.905 121.077 120.400 -0.380 0.000 2.178 290 D HA -0.058 4.486 4.640 -0.161 0.000 0.201 290 D C 2.043 178.161 176.300 -0.304 0.000 0.980 290 D CA 0.515 54.177 54.000 -0.563 0.000 0.842 290 D CB 0.033 40.114 40.800 -1.197 0.000 0.948 290 D HN 0.368 nan 8.370 nan 0.000 0.472 291 I N 0.564 121.008 120.570 -0.210 0.000 2.296 291 I HA -0.167 3.906 4.170 -0.161 0.000 0.242 291 I C 2.118 178.315 176.117 0.133 0.000 1.087 291 I CA 0.766 62.105 61.300 0.066 0.000 1.393 291 I CB -0.074 37.855 38.000 -0.117 0.000 1.093 291 I HN -0.145 nan 8.210 nan 0.000 0.421 292 K N 0.856 121.133 120.400 -0.205 0.000 2.209 292 K HA -0.086 4.137 4.320 -0.161 0.000 0.204 292 K C 1.022 177.735 176.600 0.189 0.000 1.048 292 K CA 0.986 57.098 56.287 -0.291 0.000 0.940 292 K CB -0.147 31.727 32.500 -1.044 0.000 0.729 292 K HN 0.277 nan 8.250 nan 0.000 0.451 293 N N 0.330 119.105 118.700 0.125 0.000 2.268 293 N HA -0.052 4.592 4.740 -0.161 0.000 0.204 293 N C -0.312 175.352 175.510 0.258 0.000 1.124 293 N CA 0.129 53.284 53.050 0.175 0.000 0.838 293 N CB 0.104 38.617 38.487 0.044 0.000 0.994 293 N HN 0.242 nan 8.380 nan 0.000 0.489 294 H N 1.277 120.550 119.070 0.338 0.000 2.629 294 H HA 0.050 4.506 4.556 -0.168 0.000 0.357 294 H C 1.106 176.637 175.328 0.337 0.000 1.121 294 H CA 0.327 56.597 56.048 0.370 0.000 1.406 294 H CB 1.657 31.717 29.762 0.497 0.000 1.456 294 H HN -0.115 nan 8.280 nan 0.000 0.579 295 K N 3.564 123.881 120.400 -0.139 0.000 2.113 295 K HA -0.215 4.009 4.320 -0.161 0.000 0.208 295 K C 1.948 178.684 176.600 0.227 0.000 1.047 295 K CA 1.898 58.200 56.287 0.025 0.000 0.928 295 K CB -0.433 32.002 32.500 -0.107 0.000 0.716 295 K HN 0.634 nan 8.250 nan 0.000 0.446 296 W N -0.093 121.356 121.300 0.247 0.000 2.364 296 W HA -0.094 4.525 4.660 -0.069 0.000 0.281 296 W C 0.623 177.037 176.519 -0.177 0.000 1.219 296 W CA 1.182 58.505 57.345 -0.037 0.000 1.220 296 W CB -0.104 29.231 29.460 -0.207 0.000 1.127 296 W HN 0.057 nan 8.180 nan 0.000 0.556 297 F N 0.001 120.112 119.950 0.268 0.000 2.660 297 F HA 0.298 4.723 4.527 -0.171 0.000 0.302 297 F C 2.051 177.874 175.800 0.040 0.000 1.103 297 F CA 0.331 58.383 58.000 0.086 0.000 1.340 297 F CB -1.023 38.199 39.000 0.371 0.000 1.048 297 F HN -0.077 nan 8.300 nan 0.000 0.551 298 A N 0.049 122.961 122.820 0.153 0.000 1.948 298 A HA -0.250 3.974 4.320 -0.161 0.000 0.220 298 A C 2.316 179.914 177.584 0.024 0.000 1.177 298 A CA 2.442 54.536 52.037 0.095 0.000 0.636 298 A CB -1.172 17.854 19.000 0.044 0.000 0.815 298 A HN 0.381 nan 8.150 nan 0.000 0.449 299 T N -3.648 110.871 114.554 -0.057 0.000 3.129 299 T HA 0.132 4.386 4.350 -0.161 0.000 0.251 299 T C 0.575 175.191 174.700 -0.139 0.000 1.117 299 T CA 0.706 62.747 62.100 -0.098 0.000 1.034 299 T CB -0.548 68.234 68.868 -0.142 0.000 0.968 299 T HN 0.190 nan 8.240 nan 0.000 0.526 300 T N 3.462 117.913 114.554 -0.172 0.000 2.814 300 T HA 0.186 4.439 4.350 -0.161 0.000 0.297 300 T C -0.387 174.064 174.700 -0.414 0.000 0.956 300 T CA -0.323 61.548 62.100 -0.382 0.000 1.123 300 T CB 0.847 69.315 68.868 -0.667 0.000 0.902 300 T HN 0.221 nan 8.240 nan 0.000 0.528 301 D N 2.674 122.890 120.400 -0.307 0.000 2.479 301 D HA 0.123 4.667 4.640 -0.161 0.000 0.218 301 D C 0.417 176.637 176.300 -0.132 0.000 1.131 301 D CA -0.655 53.261 54.000 -0.139 0.000 0.916 301 D CB 0.243 41.011 40.800 -0.054 0.000 1.022 301 D HN 0.600 nan 8.370 nan 0.000 0.515 302 W N 2.586 123.909 121.300 0.038 0.000 2.317 302 W HA -0.198 4.393 4.660 -0.115 0.000 0.318 302 W C 2.055 178.623 176.519 0.082 0.000 1.227 302 W CA 0.088 57.459 57.345 0.044 0.000 1.269 302 W CB -0.286 29.179 29.460 0.009 0.000 1.155 302 W HN 0.400 nan 8.180 nan 0.000 0.484 303 I N 0.560 121.288 120.570 0.264 0.000 2.226 303 I HA -0.261 3.812 4.170 -0.161 0.000 0.245 303 I C 2.537 178.767 176.117 0.187 0.000 1.100 303 I CA 1.807 63.217 61.300 0.182 0.000 1.374 303 I CB -1.406 36.652 38.000 0.097 0.000 1.057 303 I HN -0.001 nan 8.210 nan 0.000 0.413 304 A N 0.258 123.156 122.820 0.130 0.000 1.972 304 A HA -0.145 4.078 4.320 -0.161 0.000 0.219 304 A C 2.270 179.942 177.584 0.148 0.000 1.169 304 A CA 1.286 53.385 52.037 0.103 0.000 0.635 304 A CB -0.635 18.402 19.000 0.061 0.000 0.810 304 A HN 0.293 nan 8.150 nan 0.000 0.446 305 I N -1.529 119.146 120.570 0.175 0.000 2.163 305 I HA -0.206 3.867 4.170 -0.161 0.000 0.240 305 I C 2.380 178.711 176.117 0.356 0.000 1.081 305 I CA 1.537 62.988 61.300 0.251 0.000 1.353 305 I CB -1.523 36.545 38.000 0.112 0.000 1.054 305 I HN 0.593 nan 8.210 nan 0.000 0.407 306 Y N 2.195 122.626 120.300 0.217 0.000 2.151 306 Y HA -0.285 4.166 4.550 -0.165 0.000 0.284 306 Y C 2.508 178.332 175.900 -0.128 0.000 1.166 306 Y CA 1.888 60.030 58.100 0.071 0.000 1.163 306 Y CB -0.367 38.068 38.460 -0.042 0.000 0.974 306 Y HN 0.281 nan 8.280 nan 0.000 0.511 307 Q N 0.229 119.982 119.800 -0.079 0.000 2.482 307 Q HA 0.015 4.258 4.340 -0.161 0.000 0.209 307 Q C 0.111 175.959 176.000 -0.252 0.000 0.961 307 Q CA 0.590 56.271 55.803 -0.203 0.000 0.945 307 Q CB 0.074 28.803 28.738 -0.015 0.000 1.012 307 Q HN 0.463 nan 8.270 nan 0.000 0.515 308 R N -0.752 119.618 120.500 -0.216 0.000 3.651 308 R HA -0.231 4.012 4.340 -0.161 0.000 0.292 308 R C 0.441 176.672 176.300 -0.115 0.000 1.161 308 R CA 0.832 56.681 56.100 -0.418 0.000 0.787 308 R CB -1.556 28.295 30.300 -0.749 0.000 1.249 308 R HN 0.206 nan 8.270 nan 0.000 0.476 309 K N 0.256 120.675 120.400 0.032 0.000 2.314 309 K HA 0.114 4.337 4.320 -0.161 0.000 0.198 309 K C 0.742 177.403 176.600 0.101 0.000 1.045 309 K CA 0.490 56.803 56.287 0.043 0.000 0.988 309 K CB 0.571 33.081 32.500 0.018 0.000 0.783 309 K HN -0.043 nan 8.250 nan 0.000 0.484 310 V N 2.688 122.723 119.914 0.202 0.000 2.715 310 V HA -0.022 4.002 4.120 -0.161 0.000 0.299 310 V C 0.428 176.579 176.094 0.094 0.000 1.054 310 V CA -0.183 62.203 62.300 0.143 0.000 1.077 310 V CB 1.062 32.999 31.823 0.191 0.000 0.972 310 V HN 0.212 nan 8.190 nan 0.000 0.484 311 E N 3.026 123.173 120.200 -0.088 0.000 2.290 311 E HA 0.404 4.658 4.350 -0.161 0.000 0.277 311 E C 0.122 176.418 176.600 -0.506 0.000 1.035 311 E CA -0.493 55.788 56.400 -0.198 0.000 0.873 311 E CB 0.905 30.492 29.700 -0.189 0.000 1.029 311 E HN 0.857 nan 8.360 nan 0.000 0.419 312 A N 6.258 128.710 122.820 -0.612 0.000 2.477 312 A HA 0.151 4.375 4.320 -0.161 0.000 0.246 312 A C -1.472 175.604 177.584 -0.847 0.000 1.078 312 A CA -1.047 50.295 52.037 -1.159 0.000 0.770 312 A CB 0.183 18.756 19.000 -0.712 0.000 1.011 312 A HN 0.639 nan 8.150 nan 0.000 0.494 313 P HA -0.007 nan 4.420 nan 0.000 0.229 313 P C -0.219 176.754 177.300 -0.545 0.000 1.160 313 P CA 0.971 63.666 63.100 -0.675 0.000 0.777 313 P CB 0.044 31.316 31.700 -0.713 0.000 0.814 314 F N 0.685 120.199 119.950 -0.726 0.000 2.585 314 F HA 0.522 4.948 4.527 -0.169 0.000 0.319 314 F C -1.566 174.064 175.800 -0.284 0.000 1.165 314 F CA -1.846 55.860 58.000 -0.490 0.000 0.949 314 F CB 1.103 39.764 39.000 -0.565 0.000 1.218 314 F HN -0.413 nan 8.300 nan 0.000 0.453 315 I N 8.608 128.591 120.570 -0.979 0.000 2.390 315 I HA 0.386 4.459 4.170 -0.161 0.000 0.283 315 I C -2.087 173.435 176.117 -0.993 0.000 1.016 315 I CA -2.412 58.408 61.300 -0.800 0.000 1.151 315 I CB 1.316 39.076 38.000 -0.401 0.000 1.293 315 I HN 0.371 nan 8.210 nan 0.000 0.458 316 P HA 0.088 nan 4.420 nan 0.000 0.269 316 P C -0.414 176.824 177.300 -0.103 0.000 1.215 316 P CA -0.403 62.445 63.100 -0.421 0.000 0.780 316 P CB 0.866 32.521 31.700 -0.075 0.000 0.898 317 K N 1.167 121.606 120.400 0.064 0.000 2.319 317 K HA 0.272 4.495 4.320 -0.161 0.000 0.265 317 K C -0.138 176.593 176.600 0.220 0.000 1.000 317 K CA 0.229 56.588 56.287 0.120 0.000 0.943 317 K CB 0.081 32.648 32.500 0.112 0.000 0.950 317 K HN 0.529 nan 8.250 nan 0.000 0.485 318 F N 1.182 121.135 119.950 0.004 0.000 2.787 318 F HA 0.310 4.742 4.527 -0.159 0.000 0.340 318 F C -0.424 175.391 175.800 0.024 0.000 1.232 318 F CA -0.798 57.214 58.000 0.019 0.000 1.051 318 F CB 1.090 40.089 39.000 -0.001 0.000 1.330 318 F HN 0.311 nan 8.300 nan 0.000 0.522 319 K N 3.391 123.589 120.400 -0.336 0.000 2.314 319 K HA 0.607 4.831 4.320 -0.161 0.000 0.198 319 K C 0.633 176.891 176.600 -0.569 0.000 1.045 319 K CA 0.620 56.676 56.287 -0.386 0.000 0.988 319 K CB 0.476 32.885 32.500 -0.151 0.000 0.783 319 K HN 0.899 nan 8.250 nan 0.000 0.484 320 G N -0.455 107.958 108.800 -0.644 0.000 2.356 320 G HA2 0.142 4.006 3.960 -0.161 0.000 0.294 320 G HA3 0.142 4.006 3.960 -0.161 0.000 0.294 320 G C -2.621 172.210 174.900 -0.114 0.000 1.423 320 G CA -0.919 43.920 45.100 -0.435 0.000 0.806 320 G HN -0.256 nan 8.290 nan 0.000 0.527 321 P HA 0.098 nan 4.420 nan 0.000 0.233 321 P C 1.226 178.435 177.300 -0.151 0.000 1.167 321 P CA 1.333 64.505 63.100 0.120 0.000 0.770 321 P CB 0.415 32.217 31.700 0.170 0.000 0.837 322 G N -0.250 108.297 108.800 -0.422 0.000 3.453 322 G HA2 0.032 3.895 3.960 -0.161 0.000 0.263 322 G HA3 0.032 3.895 3.960 -0.161 0.000 0.263 322 G C -0.267 174.557 174.900 -0.126 0.000 1.060 322 G CA -0.065 44.645 45.100 -0.649 0.000 0.793 322 G HN 0.210 nan 8.290 nan 0.000 0.532 323 D N 0.501 120.921 120.400 0.033 0.000 2.351 323 D HA 0.301 4.844 4.640 -0.161 0.000 0.251 323 D C 1.355 177.823 176.300 0.281 0.000 1.137 323 D CA 0.282 54.350 54.000 0.113 0.000 0.879 323 D CB 1.218 42.059 40.800 0.069 0.000 1.181 323 D HN 0.017 nan 8.370 nan 0.000 0.448 324 T N -0.611 114.100 114.554 0.261 0.000 3.182 324 T HA 0.081 4.335 4.350 -0.161 0.000 0.277 324 T C 1.379 176.312 174.700 0.388 0.000 1.013 324 T CA 0.119 62.465 62.100 0.410 0.000 0.900 324 T CB -0.426 68.603 68.868 0.267 0.000 1.098 324 T HN 0.283 nan 8.240 nan 0.000 0.543 325 S N 1.568 117.421 115.700 0.255 0.000 2.547 325 S HA -0.022 4.351 4.470 -0.161 0.000 0.235 325 S C 1.325 176.012 174.600 0.144 0.000 0.980 325 S CA 0.195 58.500 58.200 0.175 0.000 0.941 325 S CB -0.559 62.709 63.200 0.112 0.000 0.763 325 S HN 0.479 nan 8.310 nan 0.000 0.532 326 N N 0.319 119.110 118.700 0.153 0.000 2.270 326 N HA 0.337 4.980 4.740 -0.161 0.000 0.198 326 N C -0.942 174.390 175.510 -0.297 0.000 1.117 326 N CA 0.144 53.146 53.050 -0.080 0.000 0.845 326 N CB 0.122 38.525 38.487 -0.140 0.000 0.980 326 N HN 0.410 nan 8.380 nan 0.000 0.486 327 F N -0.112 119.944 119.950 0.176 0.000 2.618 327 F HA 0.289 4.721 4.527 -0.159 0.000 0.332 327 F C 0.818 176.722 175.800 0.173 0.000 1.061 327 F CA -1.217 56.913 58.000 0.216 0.000 0.974 327 F CB 0.968 40.138 39.000 0.284 0.000 1.310 327 F HN -0.244 nan 8.300 nan 0.000 0.491 328 D N 0.000 120.633 120.400 0.388 0.000 2.398 328 D HA 0.117 4.661 4.640 -0.161 0.000 0.247 328 D C -1.077 175.229 176.300 0.011 0.000 1.227 328 D CA -0.055 54.005 54.000 0.100 0.000 0.980 328 D CB 0.620 41.383 40.800 -0.062 0.000 1.106 328 D HN 0.308 nan 8.370 nan 0.000 0.493 329 D N 0.511 120.787 120.400 -0.206 0.000 2.198 329 D HA 0.253 4.796 4.640 -0.161 0.000 0.245 329 D C -0.707 175.370 176.300 -0.371 0.000 1.079 329 D CA 0.028 53.950 54.000 -0.129 0.000 0.854 329 D CB 0.836 41.608 40.800 -0.048 0.000 1.148 329 D HN 0.299 nan 8.370 nan 0.000 0.456 330 Y N 0.061 120.408 120.300 0.079 0.000 2.545 330 Y HA 0.229 4.682 4.550 -0.162 0.000 0.348 330 Y C 0.460 176.386 175.900 0.043 0.000 1.002 330 Y CA -1.212 56.924 58.100 0.060 0.000 1.039 330 Y CB 1.287 39.785 38.460 0.063 0.000 1.271 330 Y HN 0.114 nan 8.280 nan 0.000 0.467 331 E N 2.059 122.375 120.200 0.193 0.000 2.344 331 E HA 0.104 4.358 4.350 -0.161 0.000 0.270 331 E C -0.838 175.823 176.600 0.101 0.000 1.021 331 E CA -0.152 56.315 56.400 0.112 0.000 0.887 331 E CB 0.457 30.204 29.700 0.078 0.000 0.997 331 E HN 0.327 nan 8.360 nan 0.000 0.429 332 E N 3.381 123.626 120.200 0.076 0.000 2.313 332 E HA 0.195 4.449 4.350 -0.161 0.000 0.276 332 E C -0.421 176.201 176.600 0.037 0.000 1.031 332 E CA -0.102 56.331 56.400 0.056 0.000 0.857 332 E CB 0.838 30.570 29.700 0.053 0.000 1.040 332 E HN 0.376 nan 8.360 nan 0.000 0.408 333 E N 1.627 121.841 120.200 0.024 0.000 2.256 333 E HA 0.087 4.340 4.350 -0.161 0.000 0.268 333 E C -0.184 176.423 176.600 0.012 0.000 0.877 333 E CA -0.612 55.795 56.400 0.012 0.000 0.757 333 E CB 1.866 31.564 29.700 -0.002 0.000 1.183 333 E HN 0.489 nan 8.360 nan 0.000 0.418 334 E N 3.225 123.434 120.200 0.014 0.000 2.529 334 E HA -0.068 4.186 4.350 -0.161 0.000 0.259 334 E C -0.584 176.026 176.600 0.016 0.000 0.966 334 E CA -0.083 56.328 56.400 0.018 0.000 0.937 334 E CB 0.409 30.119 29.700 0.016 0.000 0.923 334 E HN 0.241 nan 8.360 nan 0.000 0.468 335 I N 3.859 124.448 120.570 0.031 0.000 2.294 335 I HA 0.131 4.204 4.170 -0.161 0.000 0.295 335 I C 0.956 177.098 176.117 0.043 0.000 1.098 335 I CA 0.696 62.021 61.300 0.042 0.000 1.277 335 I CB 0.252 38.305 38.000 0.088 0.000 1.434 335 I HN 0.552 nan 8.210 nan 0.000 0.498 336 R N 5.270 125.783 120.500 0.022 0.000 2.297 336 R HA 0.813 5.057 4.340 -0.161 0.000 0.308 336 R C -0.617 175.698 176.300 0.025 0.000 1.029 336 R CA -0.432 55.681 56.100 0.021 0.000 0.929 336 R CB 0.732 31.036 30.300 0.007 0.000 1.046 336 R HN 0.411 nan 8.270 nan 0.000 0.461 340 N N 2.944 121.658 118.700 0.022 0.000 2.361 340 N HA 0.270 4.914 4.740 -0.161 0.000 0.302 340 N C -0.669 174.857 175.510 0.027 0.000 1.074 340 N CA -0.343 52.721 53.050 0.023 0.000 0.850 340 N CB 2.205 40.704 38.487 0.019 0.000 1.228 340 N HN 0.173 nan 8.380 nan 0.000 0.491 341 E N 1.676 121.895 120.200 0.033 0.000 2.324 341 E HA 0.025 4.279 4.350 -0.161 0.000 0.271 341 E C -0.741 175.882 176.600 0.039 0.000 1.028 341 E CA -0.159 56.265 56.400 0.039 0.000 0.890 341 E CB 0.453 30.181 29.700 0.047 0.000 1.004 341 E HN 0.154 nan 8.360 nan 0.000 0.431 342 K N 3.141 123.565 120.400 0.040 0.000 2.221 342 K HA 0.238 4.461 4.320 -0.161 0.000 0.258 342 K C -0.199 176.458 176.600 0.095 0.000 0.944 342 K CA -0.699 55.617 56.287 0.049 0.000 0.823 342 K CB 1.392 33.908 32.500 0.027 0.000 1.113 342 K HN 0.752 nan 8.250 nan 0.000 0.431 343 C N 1.836 121.201 119.300 0.109 0.000 4.028 343 C HA -0.139 4.225 4.460 -0.161 0.000 0.300 343 C C 1.910 177.013 174.990 0.189 0.000 1.399 343 C CA 0.472 59.584 59.018 0.157 0.000 2.051 343 C CB -2.528 25.398 27.740 0.311 0.000 1.318 343 C HN 1.070 nan 8.230 nan 0.000 0.696 344 G N 0.514 109.383 108.800 0.115 0.000 2.421 344 G HA2 -0.207 3.657 3.960 -0.161 0.000 0.216 344 G HA3 -0.207 3.657 3.960 -0.161 0.000 0.216 344 G C 1.516 176.466 174.900 0.083 0.000 1.171 344 G CA 1.207 46.373 45.100 0.109 0.000 0.775 344 G HN 0.705 nan 8.290 nan 0.000 0.543 345 K N 0.104 120.523 120.400 0.032 0.000 2.026 345 K HA -0.094 4.129 4.320 -0.161 0.000 0.208 345 K C 2.567 179.129 176.600 -0.065 0.000 1.048 345 K CA 1.481 57.763 56.287 -0.008 0.000 0.929 345 K CB -0.087 32.400 32.500 -0.022 0.000 0.713 345 K HN 0.208 nan 8.250 nan 0.000 0.439 346 E N -0.265 119.846 120.200 -0.148 0.000 2.118 346 E HA -0.158 4.096 4.350 -0.161 0.000 0.195 346 E C 0.802 177.073 176.600 -0.549 0.000 0.992 346 E CA 1.306 57.455 56.400 -0.418 0.000 0.804 346 E CB -0.016 29.285 29.700 -0.665 0.000 0.741 346 E HN 0.244 nan 8.360 nan 0.000 0.458 347 F N -0.212 119.749 119.950 0.018 0.000 2.772 347 F HA 0.213 4.643 4.527 -0.161 0.000 0.302 347 F C 1.558 177.408 175.800 0.083 0.000 1.136 347 F CA -0.164 57.864 58.000 0.046 0.000 1.322 347 F CB 0.011 39.005 39.000 -0.010 0.000 0.967 347 F HN -0.077 nan 8.300 nan 0.000 0.513 348 S N -0.553 115.240 115.700 0.155 0.000 2.400 348 S HA -0.234 4.140 4.470 -0.161 0.000 0.232 348 S C 1.611 176.290 174.600 0.132 0.000 1.025 348 S CA 1.488 59.764 58.200 0.126 0.000 0.993 348 S CB -0.350 62.886 63.200 0.060 0.000 0.808 348 S HN 0.547 nan 8.310 nan 0.000 0.478 349 E N -0.016 120.256 120.200 0.120 0.000 2.358 349 E HA 0.173 4.426 4.350 -0.161 0.000 0.195 349 E C 0.443 177.115 176.600 0.121 0.000 1.010 349 E CA -0.119 56.328 56.400 0.079 0.000 0.856 349 E CB -0.048 29.664 29.700 0.020 0.000 0.795 349 E HN 0.602 nan 8.360 nan 0.000 0.504 350 F N 0.000 120.003 119.950 0.088 0.000 2.286 350 F HA 0.000 4.430 4.527 -0.161 0.000 0.279 350 F CA 0.000 58.049 58.000 0.082 0.000 1.383 350 F CB 0.000 39.065 39.000 0.108 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574