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 2xpj_1_C DATA FIRST_RESID 4 DATA SEQUENCE SEVVKVKQAS IPAPGSILSQ PNTEQSPAIV LPFQFEATTF GTAETAAQVS DATA SEQUENCE LQTADPITKL TAPYRHAQIV ECKAILTPTD LAVSNPLTVY LAWVPANSPA DATA SEQUENCE TPTQILRVYG GQSFVLGGAI SAAKTIEVPL NLDSVNRMLK DSVTYTDTPK DATA SEQUENCE LLAYSRAPTN PSKIPTASIQ ISGRIRLSKP MLIAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.589 174.600 -0.018 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 5 E N -0.750 119.437 120.200 -0.022 0.000 2.633 5 E HA 0.241 4.591 4.350 0.000 0.000 0.304 5 E C -2.164 174.416 176.600 -0.033 0.000 1.242 5 E CA -0.270 56.115 56.400 -0.025 0.000 1.177 5 E CB 0.592 30.277 29.700 -0.024 0.000 1.182 5 E HN 0.573 nan 8.360 nan 0.000 0.394 6 V N 1.428 121.320 119.914 -0.036 0.000 2.638 6 V HA 0.573 4.693 4.120 0.000 0.000 0.306 6 V C -0.429 175.636 176.094 -0.050 0.000 1.052 6 V CA -0.761 61.512 62.300 -0.046 0.000 0.885 6 V CB 2.028 33.827 31.823 -0.040 0.000 0.999 6 V HN 0.405 nan 8.190 nan 0.000 0.424 7 V N 4.250 124.122 119.914 -0.070 0.000 2.444 7 V HA 0.448 4.568 4.120 0.000 0.000 0.294 7 V C -0.135 175.911 176.094 -0.081 0.000 1.022 7 V CA -0.922 61.336 62.300 -0.070 0.000 0.850 7 V CB 1.779 33.552 31.823 -0.084 0.000 0.992 7 V HN 0.842 nan 8.190 nan 0.000 0.426 8 K N 4.121 124.492 120.400 -0.048 0.000 2.268 8 K HA 0.556 4.876 4.320 0.000 0.000 0.276 8 K C -1.093 175.500 176.600 -0.013 0.000 1.080 8 K CA -0.331 55.936 56.287 -0.033 0.000 0.910 8 K CB 1.128 33.617 32.500 -0.018 0.000 1.163 8 K HN 0.521 nan 8.250 nan 0.000 0.465 9 V N 6.036 125.945 119.914 -0.008 0.000 2.277 9 V HA 0.189 4.309 4.120 0.000 0.000 0.269 9 V C -0.125 176.032 176.094 0.105 0.000 1.036 9 V CA -0.850 61.485 62.300 0.058 0.000 0.821 9 V CB 0.738 32.623 31.823 0.104 0.000 1.052 9 V HN 0.730 nan 8.190 nan 0.000 0.462 10 K N 3.012 123.458 120.400 0.077 0.000 2.355 10 K HA 0.201 4.521 4.320 0.000 0.000 0.270 10 K C 0.158 176.810 176.600 0.085 0.000 1.003 10 K CA -0.104 56.229 56.287 0.078 0.000 0.957 10 K CB 0.915 33.442 32.500 0.045 0.000 0.939 10 K HN 0.623 nan 8.250 nan 0.000 0.482 11 Q N 1.569 121.427 119.800 0.097 0.000 2.256 11 Q HA 0.244 4.584 4.340 0.000 0.000 0.254 11 Q C -0.868 175.135 176.000 0.005 0.000 0.916 11 Q CA -0.598 55.246 55.803 0.067 0.000 0.932 11 Q CB 1.303 30.125 28.738 0.140 0.000 1.207 11 Q HN 0.716 nan 8.270 nan 0.000 0.426 12 A N 3.279 126.039 122.820 -0.100 0.000 2.580 12 A HA 0.139 4.459 4.320 0.000 0.000 0.244 12 A C -0.106 177.447 177.584 -0.051 0.000 1.045 12 A CA 0.650 52.585 52.037 -0.171 0.000 0.761 12 A CB 0.207 18.887 19.000 -0.533 0.000 0.962 12 A HN 0.614 nan 8.150 nan 0.000 0.512 13 S N 1.118 116.894 115.700 0.128 0.000 2.632 13 S HA 0.788 5.258 4.470 0.000 0.000 0.289 13 S C -0.627 174.118 174.600 0.242 0.000 1.115 13 S CA -0.551 57.771 58.200 0.204 0.000 0.889 13 S CB 0.887 64.151 63.200 0.108 0.000 1.116 13 S HN 1.161 nan 8.310 nan 0.000 0.486 14 I N 1.075 121.751 120.570 0.177 0.000 2.498 14 I HA 0.629 4.799 4.170 0.000 0.000 0.290 14 I C -2.613 173.533 176.117 0.048 0.000 1.032 14 I CA -2.569 58.780 61.300 0.082 0.000 1.073 14 I CB 2.118 40.121 38.000 0.005 0.000 1.251 14 I HN 0.389 nan 8.210 nan 0.000 0.426 15 P HA 0.205 nan 4.420 nan 0.000 0.266 15 P C -0.332 176.973 177.300 0.008 0.000 1.215 15 P CA 0.055 63.164 63.100 0.014 0.000 0.763 15 P CB 1.189 32.893 31.700 0.007 0.000 0.806 16 A N 5.037 127.862 122.820 0.008 0.000 3.208 16 A HA 0.357 4.677 4.320 0.000 0.000 0.252 16 A C -2.670 174.914 177.584 0.001 0.000 1.225 16 A CA -0.839 51.202 52.037 0.006 0.000 0.980 16 A CB 0.407 19.415 19.000 0.013 0.000 1.414 16 A HN 0.371 nan 8.150 nan 0.000 0.721 17 P HA 0.342 nan 4.420 nan 0.000 0.271 17 P C 0.505 177.790 177.300 -0.025 0.000 1.218 17 P CA 0.491 63.578 63.100 -0.023 0.000 0.780 17 P CB 1.252 32.937 31.700 -0.024 0.000 0.901 18 G N 1.651 110.422 108.800 -0.049 0.000 2.353 18 G HA2 0.304 4.264 3.960 0.000 0.000 0.284 18 G HA3 0.304 4.264 3.960 0.000 0.000 0.284 18 G C -0.083 174.773 174.900 -0.073 0.000 1.172 18 G CA -0.327 44.740 45.100 -0.054 0.000 0.854 18 G HN 0.462 nan 8.290 nan 0.000 0.485 19 S N 0.367 116.056 115.700 -0.018 0.000 2.568 19 S HA 0.297 4.767 4.470 0.000 0.000 0.282 19 S C 0.220 174.814 174.600 -0.010 0.000 1.338 19 S CA 0.147 58.352 58.200 0.008 0.000 1.045 19 S CB 0.626 63.861 63.200 0.058 0.000 0.873 19 S HN 0.431 nan 8.310 nan 0.000 0.516 20 I N 2.272 122.852 120.570 0.016 0.000 2.689 20 I HA 0.278 4.448 4.170 0.000 0.000 0.299 20 I C -0.444 175.776 176.117 0.172 0.000 1.059 20 I CA -0.996 60.333 61.300 0.048 0.000 1.055 20 I CB 1.381 39.349 38.000 -0.052 0.000 1.243 20 I HN 0.287 nan 8.210 nan 0.000 0.425 21 L N 2.954 124.352 121.223 0.293 0.000 2.482 21 L HA 0.195 4.535 4.340 0.000 0.000 0.273 21 L C 0.454 177.406 176.870 0.137 0.000 1.228 21 L CA 0.615 55.569 54.840 0.190 0.000 0.827 21 L CB 0.600 42.768 42.059 0.182 0.000 1.099 21 L HN 0.638 nan 8.230 nan 0.000 0.494 22 S N 0.849 116.602 115.700 0.089 0.000 2.651 22 S HA 0.445 4.915 4.470 0.000 0.000 0.291 22 S C -0.274 174.354 174.600 0.046 0.000 1.141 22 S CA -0.650 57.587 58.200 0.061 0.000 1.027 22 S CB 1.793 65.018 63.200 0.041 0.000 1.043 22 S HN 0.403 nan 8.310 nan 0.000 0.530 23 Q N 2.596 122.410 119.800 0.023 0.000 2.257 23 Q HA 0.428 4.768 4.340 0.000 0.000 0.255 23 Q C -2.158 173.842 176.000 0.001 0.000 0.920 23 Q CA -1.735 54.068 55.803 0.001 0.000 0.927 23 Q CB 0.448 29.166 28.738 -0.035 0.000 1.229 23 Q HN 0.383 nan 8.270 nan 0.000 0.433 24 P HA -0.022 nan 4.420 nan 0.000 0.268 24 P C -0.042 177.256 177.300 -0.003 0.000 1.208 24 P CA -0.135 62.967 63.100 0.002 0.000 0.777 24 P CB 0.680 32.382 31.700 0.003 0.000 0.875 25 N N 0.415 119.114 118.700 -0.001 0.000 2.551 25 N HA -0.053 4.687 4.740 0.000 0.000 0.199 25 N C 0.428 175.935 175.510 -0.004 0.000 1.277 25 N CA 0.006 53.054 53.050 -0.003 0.000 0.870 25 N CB -0.680 37.806 38.487 -0.001 0.000 1.028 25 N HN 0.521 nan 8.380 nan 0.000 0.452 26 T N -1.803 112.749 114.554 -0.004 0.000 2.689 26 T HA -0.014 4.336 4.350 0.000 0.000 0.308 26 T C 0.170 174.866 174.700 -0.006 0.000 1.021 26 T CA -0.599 61.499 62.100 -0.004 0.000 0.973 26 T CB 0.732 69.598 68.868 -0.003 0.000 1.113 26 T HN 0.265 nan 8.240 nan 0.000 0.522 27 E N 1.052 121.249 120.200 -0.005 0.000 2.366 27 E HA 0.022 4.372 4.350 0.000 0.000 0.266 27 E C -0.036 176.558 176.600 -0.009 0.000 1.015 27 E CA -0.579 55.817 56.400 -0.006 0.000 0.906 27 E CB 0.429 30.127 29.700 -0.003 0.000 0.979 27 E HN 0.442 nan 8.360 nan 0.000 0.443 28 Q N 1.689 121.481 119.800 -0.013 0.000 2.396 28 Q HA 0.125 4.465 4.340 0.000 0.000 0.221 28 Q C -0.233 175.758 176.000 -0.014 0.000 1.025 28 Q CA -0.079 55.710 55.803 -0.022 0.000 0.946 28 Q CB 1.381 30.101 28.738 -0.030 0.000 1.224 28 Q HN 0.511 nan 8.270 nan 0.000 0.539 29 S N 1.110 116.799 115.700 -0.019 0.000 2.616 29 S HA 0.502 4.972 4.470 0.000 0.000 0.277 29 S C -2.011 172.595 174.600 0.010 0.000 1.234 29 S CA -1.216 56.986 58.200 0.004 0.000 1.028 29 S CB 0.405 63.615 63.200 0.016 0.000 0.988 29 S HN 0.361 nan 8.310 nan 0.000 0.522 30 P HA 0.502 nan 4.420 nan 0.000 0.274 30 P C -1.412 175.911 177.300 0.038 0.000 1.260 30 P CA -0.502 62.617 63.100 0.030 0.000 0.793 30 P CB 0.443 32.167 31.700 0.040 0.000 1.048 31 A N -0.082 122.754 122.820 0.026 0.000 2.547 31 A HA 0.623 4.943 4.320 0.000 0.000 0.297 31 A C -1.281 176.297 177.584 -0.010 0.000 1.056 31 A CA -0.477 51.565 52.037 0.009 0.000 0.688 31 A CB 1.063 20.064 19.000 0.000 0.000 1.282 31 A HN 0.465 nan 8.150 nan 0.000 0.400 32 I N 0.932 121.468 120.570 -0.057 0.000 2.910 32 I HA 0.783 4.953 4.170 0.000 0.000 0.310 32 I C -1.096 174.973 176.117 -0.080 0.000 1.043 32 I CA -0.940 60.325 61.300 -0.058 0.000 1.053 32 I CB 2.329 40.290 38.000 -0.065 0.000 1.242 32 I HN 0.401 nan 8.210 nan 0.000 0.452 33 V N 6.844 126.732 119.914 -0.044 0.000 2.419 33 V HA 0.418 4.538 4.120 0.000 0.000 0.287 33 V C -0.483 175.607 176.094 -0.006 0.000 1.017 33 V CA -0.535 61.749 62.300 -0.027 0.000 0.844 33 V CB 1.096 32.913 31.823 -0.010 0.000 1.011 33 V HN 0.495 nan 8.190 nan 0.000 0.429 34 L N 7.339 128.567 121.223 0.008 0.000 2.334 34 L HA 0.672 5.012 4.340 0.000 0.000 0.275 34 L C -2.208 174.725 176.870 0.106 0.000 1.036 34 L CA -1.690 53.179 54.840 0.048 0.000 0.807 34 L CB 2.223 44.313 42.059 0.052 0.000 1.231 34 L HN 0.375 nan 8.230 nan 0.000 0.438 35 P HA 0.532 nan 4.420 nan 0.000 0.283 35 P C -1.398 176.001 177.300 0.165 0.000 1.278 35 P CA -0.403 62.723 63.100 0.043 0.000 0.834 35 P CB 1.694 33.382 31.700 -0.021 0.000 1.150 36 F N -2.546 117.440 119.950 0.059 0.000 2.719 36 F HA 0.665 5.192 4.527 -0.000 0.000 0.309 36 F C -1.698 174.171 175.800 0.115 0.000 1.138 36 F CA -0.986 57.078 58.000 0.106 0.000 0.943 36 F CB 1.714 40.802 39.000 0.146 0.000 1.304 36 F HN 0.401 nan 8.300 nan 0.000 0.445 37 Q N 3.256 123.255 119.800 0.332 0.000 2.476 37 Q HA 0.472 4.812 4.340 0.000 0.000 0.236 37 Q C -2.309 173.853 176.000 0.270 0.000 0.844 37 Q CA -0.562 55.334 55.803 0.155 0.000 0.972 37 Q CB 1.742 30.470 28.738 -0.016 0.000 1.498 37 Q HN 0.832 nan 8.270 nan 0.000 0.454 38 F N 0.010 120.068 119.950 0.181 0.000 2.679 38 F HA 0.695 5.222 4.527 -0.000 0.000 0.341 38 F C -0.514 175.331 175.800 0.075 0.000 1.095 38 F CA -1.294 56.774 58.000 0.113 0.000 1.004 38 F CB 1.085 40.152 39.000 0.112 0.000 1.388 38 F HN 0.381 nan 8.300 nan 0.000 0.505 39 E N 0.368 120.700 120.200 0.221 0.000 2.259 39 E HA 0.519 4.869 4.350 0.000 0.000 0.281 39 E C 0.110 176.800 176.600 0.149 0.000 1.027 39 E CA -0.148 56.290 56.400 0.065 0.000 0.838 39 E CB 1.688 31.423 29.700 0.057 0.000 1.066 39 E HN 0.855 nan 8.360 nan 0.000 0.401 40 A N 3.629 126.434 122.820 -0.026 0.000 1.871 40 A HA 0.107 4.427 4.320 0.000 0.000 0.211 40 A C 0.726 178.299 177.584 -0.018 0.000 1.207 40 A CA 1.428 53.490 52.037 0.041 0.000 0.620 40 A CB 0.040 19.002 19.000 -0.064 0.000 0.860 40 A HN 0.714 nan 8.150 nan 0.000 0.450 41 T N -4.022 110.441 114.554 -0.152 0.000 2.665 41 T HA 0.564 4.914 4.350 0.000 0.000 0.303 41 T C -0.824 173.613 174.700 -0.439 0.000 1.334 41 T CA -0.005 61.936 62.100 -0.266 0.000 1.011 41 T CB 1.229 69.899 68.868 -0.331 0.000 1.573 41 T HN 0.684 nan 8.240 nan 0.000 0.492 42 T N -0.403 113.835 114.554 -0.528 0.000 2.952 42 T HA 0.740 5.090 4.350 0.000 0.000 0.305 42 T C -1.518 172.871 174.700 -0.518 0.000 1.064 42 T CA -0.739 61.065 62.100 -0.493 0.000 1.008 42 T CB 1.047 69.794 68.868 -0.203 0.000 1.078 42 T HN 0.493 nan 8.240 nan 0.000 0.459 43 F N 0.501 120.431 119.950 -0.033 0.000 2.556 43 F HA 0.837 5.364 4.527 -0.000 0.000 0.327 43 F C 1.479 177.252 175.800 -0.046 0.000 1.059 43 F CA -0.076 57.893 58.000 -0.052 0.000 0.953 43 F CB 1.726 40.684 39.000 -0.069 0.000 1.227 43 F HN 1.048 nan 8.300 nan 0.000 0.478 44 G N -0.033 108.858 108.800 0.152 0.000 2.339 44 G HA2 -0.322 3.638 3.960 0.000 0.000 0.209 44 G HA3 -0.322 3.638 3.960 0.000 0.000 0.209 44 G C 1.036 175.956 174.900 0.033 0.000 1.015 44 G CA 0.352 45.491 45.100 0.065 0.000 0.635 44 G HN 0.855 nan 8.290 nan 0.000 0.499 45 T N -1.502 113.071 114.554 0.031 0.000 2.851 45 T HA 0.633 4.983 4.350 0.000 0.000 0.262 45 T C 1.088 175.798 174.700 0.016 0.000 1.043 45 T CA 2.052 64.161 62.100 0.016 0.000 1.140 45 T CB 0.234 69.106 68.868 0.007 0.000 0.872 45 T HN 2.072 nan 8.240 nan 0.000 0.446 46 A N 0.309 123.143 122.820 0.024 0.000 2.566 46 A HA 0.535 4.855 4.320 0.000 0.000 0.290 46 A C -0.958 176.644 177.584 0.030 0.000 1.071 46 A CA -0.836 51.214 52.037 0.022 0.000 0.658 46 A CB 0.568 19.581 19.000 0.022 0.000 1.285 46 A HN 0.258 nan 8.150 nan 0.000 0.427 47 E N 1.337 121.551 120.200 0.024 0.000 2.603 47 E HA 0.173 4.523 4.350 0.000 0.000 0.242 47 E C -0.208 176.439 176.600 0.078 0.000 1.083 47 E CA 0.902 57.318 56.400 0.027 0.000 0.950 47 E CB 0.045 29.786 29.700 0.069 0.000 0.952 47 E HN 0.619 nan 8.360 nan 0.000 0.498 48 T N 1.677 116.288 114.554 0.094 0.000 2.772 48 T HA 0.641 4.991 4.350 0.000 0.000 0.288 48 T C -0.335 174.507 174.700 0.236 0.000 0.994 48 T CA -0.879 61.314 62.100 0.154 0.000 0.951 48 T CB 1.700 70.658 68.868 0.150 0.000 0.933 48 T HN 0.352 nan 8.240 nan 0.000 0.447 49 A N 2.629 125.604 122.820 0.259 0.000 2.763 49 A HA 0.809 5.129 4.320 0.000 0.000 0.325 49 A C 0.228 177.922 177.584 0.184 0.000 1.209 49 A CA -0.810 51.431 52.037 0.340 0.000 0.764 49 A CB -0.025 19.211 19.000 0.393 0.000 1.120 49 A HN 1.305 nan 8.150 nan 0.000 0.463 50 A N 1.685 124.602 122.820 0.160 0.000 2.294 50 A HA 0.803 5.123 4.320 0.000 0.000 0.330 50 A C -0.240 177.389 177.584 0.075 0.000 1.133 50 A CA -0.574 51.519 52.037 0.093 0.000 0.836 50 A CB 0.807 19.842 19.000 0.058 0.000 1.190 50 A HN 0.727 nan 8.150 nan 0.000 0.492 51 Q N 0.220 120.053 119.800 0.054 0.000 2.309 51 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 51 Q C -1.342 174.687 176.000 0.049 0.000 1.023 51 Q CA -0.545 55.285 55.803 0.044 0.000 0.758 51 Q CB 2.386 31.150 28.738 0.043 0.000 1.247 51 Q HN 0.540 nan 8.270 nan 0.000 0.455 52 V N 2.007 121.951 119.914 0.051 0.000 2.417 52 V HA 0.582 4.702 4.120 0.000 0.000 0.291 52 V C -0.940 175.225 176.094 0.119 0.000 1.024 52 V CA -0.224 62.130 62.300 0.091 0.000 0.861 52 V CB 1.803 33.705 31.823 0.132 0.000 0.985 52 V HN 0.750 nan 8.190 nan 0.000 0.436 53 S N 6.182 121.949 115.700 0.110 0.000 2.433 53 S HA 0.443 4.913 4.470 0.000 0.000 0.310 53 S C 0.956 175.630 174.600 0.124 0.000 1.097 53 S CA -0.728 57.545 58.200 0.122 0.000 1.103 53 S CB 1.102 64.351 63.200 0.081 0.000 0.992 53 S HN 0.793 nan 8.310 nan 0.000 0.469 54 L N 3.792 125.121 121.223 0.177 0.000 2.261 54 L HA -0.138 4.202 4.340 0.000 0.000 0.216 54 L C 2.780 179.668 176.870 0.030 0.000 1.114 54 L CA 0.884 55.805 54.840 0.135 0.000 0.777 54 L CB -0.366 41.797 42.059 0.173 0.000 0.910 54 L HN 0.691 nan 8.230 nan 0.000 0.440 55 Q N -0.006 119.819 119.800 0.042 0.000 1.993 55 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 55 Q C 2.210 178.201 176.000 -0.016 0.000 0.984 55 Q CA 2.358 58.170 55.803 0.015 0.000 0.837 55 Q CB -0.392 28.369 28.738 0.038 0.000 0.902 55 Q HN 0.457 nan 8.270 nan 0.000 0.423 56 T N 1.176 115.725 114.554 -0.009 0.000 2.951 56 T HA 0.072 4.422 4.350 0.000 0.000 0.268 56 T C 0.720 175.373 174.700 -0.078 0.000 1.073 56 T CA 0.493 62.575 62.100 -0.031 0.000 1.134 56 T CB -0.323 68.539 68.868 -0.011 0.000 0.884 56 T HN 0.405 nan 8.240 nan 0.000 0.479 57 A N 2.750 125.508 122.820 -0.103 0.000 2.550 57 A HA -0.118 4.202 4.320 0.000 0.000 0.273 57 A C 1.363 178.765 177.584 -0.303 0.000 1.017 57 A CA 0.152 52.041 52.037 -0.246 0.000 0.910 57 A CB -0.279 18.536 19.000 -0.308 0.000 0.891 57 A HN 0.248 nan 8.150 nan 0.000 0.507 58 D N 3.529 123.763 120.400 -0.276 0.000 2.092 58 D HA -0.124 4.516 4.640 0.000 0.000 0.193 58 D C -0.452 175.693 176.300 -0.260 0.000 0.994 58 D CA 1.961 55.831 54.000 -0.216 0.000 0.828 58 D CB -1.095 39.613 40.800 -0.153 0.000 0.963 58 D HN 0.441 nan 8.370 nan 0.000 0.450 59 P HA -0.085 nan 4.420 nan 0.000 0.215 59 P C 1.792 178.926 177.300 -0.278 0.000 1.153 59 P CA 0.836 63.753 63.100 -0.305 0.000 0.853 59 P CB 0.053 31.514 31.700 -0.399 0.000 0.788 60 I N -0.768 119.531 120.570 -0.452 0.000 2.202 60 I HA -0.207 3.963 4.170 0.000 0.000 0.242 60 I C 2.015 177.986 176.117 -0.244 0.000 1.091 60 I CA 2.101 63.149 61.300 -0.419 0.000 1.368 60 I CB -1.021 36.657 38.000 -0.538 0.000 1.058 60 I HN 0.085 nan 8.210 nan 0.000 0.410 61 T N -2.222 112.213 114.554 -0.199 0.000 3.118 61 T HA -0.036 4.314 4.350 0.000 0.000 0.260 61 T C 1.616 176.279 174.700 -0.062 0.000 1.139 61 T CA 0.444 62.479 62.100 -0.109 0.000 1.085 61 T CB -0.192 68.621 68.868 -0.092 0.000 0.934 61 T HN 0.277 nan 8.240 nan 0.000 0.518 62 K N 0.572 120.930 120.400 -0.071 0.000 2.217 62 K HA 0.205 4.525 4.320 0.000 0.000 0.202 62 K C 1.942 178.548 176.600 0.010 0.000 1.051 62 K CA 0.734 57.004 56.287 -0.029 0.000 0.952 62 K CB -0.189 32.292 32.500 -0.031 0.000 0.736 62 K HN 0.384 nan 8.250 nan 0.000 0.453 63 L N -0.373 120.852 121.223 0.004 0.000 2.162 63 L HA -0.069 4.271 4.340 0.000 0.000 0.205 63 L C 2.378 179.308 176.870 0.099 0.000 1.086 63 L CA 0.884 55.755 54.840 0.052 0.000 0.778 63 L CB -0.327 41.749 42.059 0.029 0.000 0.928 63 L HN 0.084 nan 8.230 nan 0.000 0.446 64 T N -0.311 114.271 114.554 0.046 0.000 2.995 64 T HA -0.001 4.349 4.350 0.000 0.000 0.269 64 T C 1.903 176.690 174.700 0.145 0.000 1.091 64 T CA 0.912 63.064 62.100 0.087 0.000 1.128 64 T CB 0.019 68.886 68.868 -0.001 0.000 0.891 64 T HN 0.384 nan 8.240 nan 0.000 0.492 65 A N 3.021 125.891 122.820 0.083 0.000 1.873 65 A HA -0.144 4.176 4.320 0.000 0.000 0.219 65 A C 0.413 178.010 177.584 0.023 0.000 1.269 65 A CA 2.113 54.176 52.037 0.043 0.000 0.671 65 A CB -1.860 17.149 19.000 0.015 0.000 0.842 65 A HN 0.491 nan 8.150 nan 0.000 0.460 66 P HA -0.079 nan 4.420 nan 0.000 0.226 66 P C -0.350 176.673 177.300 -0.461 0.000 1.146 66 P CA 0.944 63.890 63.100 -0.258 0.000 0.773 66 P CB -0.169 31.312 31.700 -0.363 0.000 0.772 67 Y N -1.299 119.010 120.300 0.016 0.000 2.567 67 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 67 Y C 2.040 177.961 175.900 0.035 0.000 1.106 67 Y CA -0.935 57.184 58.100 0.031 0.000 1.157 67 Y CB 1.087 39.572 38.460 0.043 0.000 1.277 67 Y HN -0.389 nan 8.280 nan 0.000 0.490 68 R N -0.389 120.234 120.500 0.205 0.000 2.175 68 R HA 0.020 4.360 4.340 0.000 0.000 0.202 68 R C -0.272 176.139 176.300 0.184 0.000 1.018 68 R CA 0.423 56.610 56.100 0.146 0.000 1.029 68 R CB 0.359 30.726 30.300 0.112 0.000 0.959 68 R HN 0.668 nan 8.270 nan 0.000 0.480 69 H N 0.113 119.255 119.070 0.120 0.000 2.587 69 H HA 0.509 5.065 4.556 0.000 0.000 0.325 69 H C -1.901 173.469 175.328 0.071 0.000 1.012 69 H CA -0.309 55.794 56.048 0.093 0.000 1.213 69 H CB 1.534 31.343 29.762 0.079 0.000 1.431 69 H HN 0.225 nan 8.280 nan 0.000 0.492 70 A N 5.541 128.242 122.820 -0.198 0.000 2.359 70 A HA 0.451 4.771 4.320 0.000 0.000 0.303 70 A C -0.984 176.481 177.584 -0.197 0.000 1.066 70 A CA -0.811 51.151 52.037 -0.125 0.000 0.730 70 A CB 1.407 20.374 19.000 -0.055 0.000 1.211 70 A HN 0.812 nan 8.150 nan 0.000 0.439 71 Q N 2.330 122.059 119.800 -0.117 0.000 2.372 71 Q HA 0.771 5.111 4.340 0.000 0.000 0.273 71 Q C -1.296 174.688 176.000 -0.027 0.000 1.078 71 Q CA -0.712 55.036 55.803 -0.092 0.000 0.806 71 Q CB 1.541 30.235 28.738 -0.074 0.000 1.332 71 Q HN 0.597 nan 8.270 nan 0.000 0.435 72 I N 2.457 123.015 120.570 -0.021 0.000 2.634 72 I HA 0.015 4.185 4.170 0.000 0.000 0.284 72 I C 0.467 176.588 176.117 0.008 0.000 1.124 72 I CA -0.313 61.003 61.300 0.026 0.000 1.417 72 I CB 1.137 39.150 38.000 0.022 0.000 1.396 72 I HN 0.652 nan 8.210 nan 0.000 0.571 73 V N 4.029 123.958 119.914 0.025 0.000 2.743 73 V HA 0.066 4.186 4.120 0.000 0.000 0.237 73 V C 0.296 176.374 176.094 -0.027 0.000 1.113 73 V CA 0.919 63.217 62.300 -0.004 0.000 1.141 73 V CB 0.155 31.979 31.823 0.001 0.000 0.873 73 V HN 0.956 nan 8.190 nan 0.000 0.486 74 E N -1.414 118.769 120.200 -0.029 0.000 2.390 74 E HA 0.589 4.939 4.350 0.000 0.000 0.277 74 E C -1.448 175.104 176.600 -0.079 0.000 0.939 74 E CA -0.679 55.680 56.400 -0.069 0.000 0.769 74 E CB 2.138 31.792 29.700 -0.077 0.000 1.251 74 E HN 0.100 nan 8.360 nan 0.000 0.450 75 C N 1.824 121.049 119.300 -0.125 0.000 3.090 75 C HA 0.734 5.194 4.460 0.000 0.000 0.347 75 C C -2.077 172.820 174.990 -0.154 0.000 1.147 75 C CA -0.344 58.600 59.018 -0.124 0.000 1.305 75 C CB 1.103 28.776 27.740 -0.111 0.000 1.692 75 C HN 0.956 nan 8.230 nan 0.000 0.506 76 K N 3.991 124.372 120.400 -0.032 0.000 2.527 76 K HA 0.828 5.149 4.320 0.000 0.000 0.260 76 K C -1.098 175.661 176.600 0.265 0.000 0.937 76 K CA -0.413 55.927 56.287 0.088 0.000 0.826 76 K CB 1.794 34.306 32.500 0.019 0.000 1.359 76 K HN 0.966 nan 8.250 nan 0.000 0.434 77 A N 3.612 126.699 122.820 0.444 0.000 2.309 77 A HA 0.597 4.917 4.320 0.000 0.000 0.298 77 A C -0.439 177.210 177.584 0.109 0.000 1.165 77 A CA -0.913 51.295 52.037 0.285 0.000 0.821 77 A CB 0.088 19.206 19.000 0.197 0.000 1.102 77 A HN 0.709 nan 8.150 nan 0.000 0.500 78 I N 3.213 123.798 120.570 0.025 0.000 2.382 78 I HA 0.196 4.366 4.170 0.000 0.000 0.285 78 I C -0.892 175.217 176.117 -0.014 0.000 1.007 78 I CA -0.639 60.653 61.300 -0.012 0.000 1.142 78 I CB 1.531 39.509 38.000 -0.037 0.000 1.289 78 I HN 0.495 nan 8.210 nan 0.000 0.453 79 L N 7.152 128.365 121.223 -0.017 0.000 2.260 79 L HA 0.436 4.776 4.340 0.000 0.000 0.289 79 L C -0.204 176.665 176.870 -0.003 0.000 1.057 79 L CA 0.469 55.321 54.840 0.019 0.000 0.811 79 L CB 1.013 43.074 42.059 0.004 0.000 1.184 79 L HN 0.472 nan 8.230 nan 0.000 0.429 80 T N 7.364 121.934 114.554 0.025 0.000 2.842 80 T HA 0.450 4.800 4.350 0.000 0.000 0.308 80 T C -2.617 172.103 174.700 0.032 0.000 1.041 80 T CA -1.016 61.089 62.100 0.010 0.000 0.964 80 T CB 1.131 69.995 68.868 -0.006 0.000 0.972 80 T HN 0.447 nan 8.240 nan 0.000 0.460 81 P HA 0.314 nan 4.420 nan 0.000 0.276 81 P C -0.241 177.069 177.300 0.018 0.000 1.244 81 P CA -0.301 62.817 63.100 0.030 0.000 0.801 81 P CB 0.856 32.565 31.700 0.013 0.000 1.006 82 T N -3.228 111.338 114.554 0.020 0.000 2.930 82 T HA 0.236 4.586 4.350 0.000 0.000 0.290 82 T C 1.242 175.947 174.700 0.007 0.000 1.052 82 T CA -0.626 61.480 62.100 0.011 0.000 1.017 82 T CB 0.906 69.782 68.868 0.012 0.000 1.137 82 T HN 0.484 nan 8.240 nan 0.000 0.511 83 D N 0.833 121.235 120.400 0.003 0.000 2.203 83 D HA -0.196 4.444 4.640 0.000 0.000 0.199 83 D C 1.782 178.084 176.300 0.002 0.000 0.997 83 D CA 1.042 55.043 54.000 0.001 0.000 0.863 83 D CB -0.254 40.546 40.800 0.000 0.000 0.928 83 D HN 0.334 nan 8.370 nan 0.000 0.458 84 L N 1.665 122.891 121.223 0.005 0.000 2.012 84 L HA -0.127 4.213 4.340 0.000 0.000 0.210 84 L C 2.946 179.818 176.870 0.004 0.000 1.073 84 L CA 1.916 56.758 54.840 0.005 0.000 0.748 84 L CB -1.111 40.952 42.059 0.008 0.000 0.891 84 L HN 0.159 nan 8.230 nan 0.000 0.431 85 A N -1.112 121.713 122.820 0.007 0.000 2.131 85 A HA -0.118 4.202 4.320 0.000 0.000 0.220 85 A C 2.333 179.916 177.584 -0.002 0.000 1.158 85 A CA 1.464 53.503 52.037 0.004 0.000 0.665 85 A CB -0.815 18.192 19.000 0.010 0.000 0.795 85 A HN 0.253 nan 8.150 nan 0.000 0.460 86 V N -0.185 119.728 119.914 -0.001 0.000 2.261 86 V HA -0.194 3.926 4.120 0.000 0.000 0.246 86 V C 2.260 178.352 176.094 -0.004 0.000 1.047 86 V CA 2.368 64.667 62.300 -0.003 0.000 1.015 86 V CB -0.637 31.185 31.823 -0.002 0.000 0.642 86 V HN 0.563 nan 8.190 nan 0.000 0.446 87 S N -0.977 114.721 115.700 -0.004 0.000 2.540 87 S HA 0.181 4.651 4.470 0.000 0.000 0.218 87 S C 0.798 175.394 174.600 -0.007 0.000 0.977 87 S CA -0.114 58.083 58.200 -0.005 0.000 0.918 87 S CB -0.119 63.079 63.200 -0.004 0.000 0.806 87 S HN 0.587 nan 8.310 nan 0.000 0.496 88 N N 2.063 120.758 118.700 -0.008 0.000 2.687 88 N HA 0.241 4.981 4.740 0.000 0.000 0.275 88 N C -3.144 172.356 175.510 -0.017 0.000 1.789 88 N CA -1.079 51.964 53.050 -0.012 0.000 0.806 88 N CB 1.151 39.633 38.487 -0.008 0.000 1.256 88 N HN 0.099 nan 8.380 nan 0.000 0.500 89 P HA 0.025 nan 4.420 nan 0.000 0.272 89 P C -0.558 176.711 177.300 -0.052 0.000 1.225 89 P CA 0.357 63.439 63.100 -0.030 0.000 0.800 89 P CB 0.588 32.272 31.700 -0.027 0.000 0.894 90 L N -4.530 116.650 121.223 -0.073 0.000 2.794 90 L HA 0.651 4.991 4.340 0.000 0.000 0.261 90 L C -1.392 175.384 176.870 -0.156 0.000 0.989 90 L CA -0.757 54.005 54.840 -0.130 0.000 0.900 90 L CB 1.886 43.855 42.059 -0.149 0.000 1.473 90 L HN 0.090 nan 8.230 nan 0.000 0.414 91 T N 1.231 115.643 114.554 -0.236 0.000 2.829 91 T HA 0.735 5.085 4.350 0.000 0.000 0.280 91 T C -0.550 173.902 174.700 -0.414 0.000 0.999 91 T CA -0.486 61.475 62.100 -0.231 0.000 0.983 91 T CB 2.047 70.802 68.868 -0.188 0.000 0.968 91 T HN 0.485 nan 8.240 nan 0.000 0.446 92 V N 3.381 123.122 119.914 -0.288 0.000 2.769 92 V HA 0.515 4.635 4.120 0.000 0.000 0.312 92 V C -1.104 174.992 176.094 0.004 0.000 1.061 92 V CA -1.006 61.073 62.300 -0.367 0.000 0.931 92 V CB 1.673 33.277 31.823 -0.365 0.000 1.010 92 V HN 0.854 nan 8.190 nan 0.000 0.433 93 Y N 3.822 124.024 120.300 -0.164 0.000 2.393 93 Y HA 0.735 5.285 4.550 0.000 0.000 0.341 93 Y C -0.273 175.603 175.900 -0.040 0.000 0.988 93 Y CA -1.077 56.961 58.100 -0.102 0.000 1.078 93 Y CB 2.196 40.656 38.460 0.000 0.000 1.203 93 Y HN 0.354 nan 8.280 nan 0.000 0.453 94 L N 2.611 123.882 121.223 0.080 0.000 2.422 94 L HA 0.876 5.216 4.340 0.000 0.000 0.264 94 L C -1.112 175.741 176.870 -0.028 0.000 0.984 94 L CA -0.802 54.062 54.840 0.040 0.000 0.819 94 L CB 2.350 44.484 42.059 0.125 0.000 1.330 94 L HN 0.750 nan 8.230 nan 0.000 0.410 95 A N 2.031 124.798 122.820 -0.088 0.000 2.512 95 A HA 0.504 4.824 4.320 0.000 0.000 0.294 95 A C -2.285 175.258 177.584 -0.067 0.000 1.054 95 A CA -0.406 51.607 52.037 -0.040 0.000 0.756 95 A CB 0.709 19.706 19.000 -0.005 0.000 1.293 95 A HN 0.677 nan 8.150 nan 0.000 0.395 96 W N 2.612 123.949 121.300 0.062 0.000 2.332 96 W HA 0.550 5.210 4.660 0.000 0.000 0.306 96 W C -0.165 176.389 176.519 0.059 0.000 1.149 96 W CA -0.197 57.186 57.345 0.065 0.000 1.271 96 W CB 1.818 31.314 29.460 0.060 0.000 1.243 96 W HN 0.543 nan 8.180 nan 0.000 0.459 97 V N 6.022 126.119 119.914 0.306 0.000 2.919 97 V HA 0.349 4.469 4.120 0.000 0.000 0.316 97 V C -1.308 174.901 176.094 0.192 0.000 1.077 97 V CA -1.860 60.560 62.300 0.199 0.000 0.977 97 V CB 2.398 34.297 31.823 0.127 0.000 1.039 97 V HN 0.371 nan 8.190 nan 0.000 0.441 98 P HA -0.001 nan 4.420 nan 0.000 0.242 98 P C 0.741 178.101 177.300 0.100 0.000 1.197 98 P CA 1.461 64.626 63.100 0.109 0.000 0.765 98 P CB 0.549 32.297 31.700 0.081 0.000 0.936 99 A N 0.904 123.785 122.820 0.102 0.000 2.640 99 A HA -0.268 4.052 4.320 0.000 0.000 0.233 99 A C 1.054 178.678 177.584 0.068 0.000 0.621 99 A CA 1.549 53.639 52.037 0.088 0.000 1.214 99 A CB -3.040 16.016 19.000 0.093 0.000 1.351 99 A HN 0.568 nan 8.150 nan 0.000 0.694 100 N N -0.341 118.398 118.700 0.065 0.000 2.575 100 N HA 0.433 5.173 4.740 0.000 0.000 0.275 100 N C -0.130 175.408 175.510 0.048 0.000 1.202 100 N CA 0.763 53.844 53.050 0.053 0.000 0.945 100 N CB 0.524 39.043 38.487 0.053 0.000 1.247 100 N HN 0.736 nan 8.380 nan 0.000 0.510 101 S N 0.882 116.612 115.700 0.051 0.000 2.513 101 S HA 0.514 4.984 4.470 0.000 0.000 0.299 101 S C -2.060 172.564 174.600 0.039 0.000 1.087 101 S CA -1.287 56.941 58.200 0.046 0.000 1.012 101 S CB 1.439 64.673 63.200 0.058 0.000 1.044 101 S HN 0.205 nan 8.310 nan 0.000 0.485 102 P HA 0.518 nan 4.420 nan 0.000 0.339 102 P C -0.643 176.671 177.300 0.024 0.000 1.376 102 P CA 0.204 63.318 63.100 0.023 0.000 0.797 102 P CB -0.372 31.338 31.700 0.017 0.000 1.872 103 A N -1.722 121.107 122.820 0.014 0.000 2.197 103 A HA 0.024 4.344 4.320 0.000 0.000 0.506 103 A C 0.215 177.802 177.584 0.006 0.000 0.734 103 A CA -0.054 51.989 52.037 0.010 0.000 0.468 103 A CB -2.625 16.388 19.000 0.022 0.000 2.871 103 A HN 0.487 nan 8.150 nan 0.000 0.418 104 T N 5.480 120.027 114.554 -0.011 0.000 2.913 104 T HA 0.493 4.843 4.350 0.000 0.000 0.297 104 T C -0.826 173.856 174.700 -0.030 0.000 1.029 104 T CA -0.353 61.734 62.100 -0.023 0.000 1.104 104 T CB 0.831 69.671 68.868 -0.048 0.000 0.964 104 T HN 0.558 nan 8.240 nan 0.000 0.532 105 P HA -0.103 nan 4.420 nan 0.000 0.226 105 P C 1.335 178.587 177.300 -0.078 0.000 1.146 105 P CA 0.973 64.084 63.100 0.019 0.000 0.773 105 P CB -0.440 31.315 31.700 0.092 0.000 0.772 106 T N -2.269 112.135 114.554 -0.249 0.000 3.035 106 T HA -0.092 4.258 4.350 0.000 0.000 0.268 106 T C 1.451 176.058 174.700 -0.155 0.000 1.109 106 T CA 0.783 62.619 62.100 -0.440 0.000 1.119 106 T CB -0.658 67.976 68.868 -0.389 0.000 0.900 106 T HN 0.362 nan 8.240 nan 0.000 0.503 107 Q N 0.111 119.868 119.800 -0.072 0.000 2.188 107 Q HA 0.427 4.767 4.340 0.000 0.000 0.212 107 Q C 1.480 177.462 176.000 -0.030 0.000 0.846 107 Q CA -0.246 55.535 55.803 -0.037 0.000 0.989 107 Q CB -0.218 28.500 28.738 -0.033 0.000 1.114 107 Q HN 0.450 nan 8.270 nan 0.000 0.488 108 I N 0.387 120.954 120.570 -0.006 0.000 2.315 108 I HA -0.277 3.893 4.170 0.000 0.000 0.251 108 I C 1.489 177.502 176.117 -0.173 0.000 1.125 108 I CA 1.126 62.396 61.300 -0.050 0.000 1.392 108 I CB -0.007 38.006 38.000 0.022 0.000 1.065 108 I HN 0.260 nan 8.210 nan 0.000 0.424 109 L N 0.166 121.233 121.223 -0.261 0.000 2.610 109 L HA -0.005 4.335 4.340 0.000 0.000 0.232 109 L C 2.060 178.839 176.870 -0.152 0.000 1.149 109 L CA 1.288 55.944 54.840 -0.306 0.000 0.872 109 L CB -0.471 41.358 42.059 -0.384 0.000 0.992 109 L HN 0.073 nan 8.230 nan 0.000 0.447 110 R N -1.869 118.577 120.500 -0.090 0.000 2.397 110 R HA 0.261 4.601 4.340 0.000 0.000 0.241 110 R C -0.251 176.043 176.300 -0.009 0.000 0.914 110 R CA -0.088 55.987 56.100 -0.041 0.000 1.071 110 R CB 0.804 31.088 30.300 -0.026 0.000 1.116 110 R HN 0.025 nan 8.270 nan 0.000 0.524 111 V N 1.271 121.175 119.914 -0.017 0.000 2.481 111 V HA 0.012 4.132 4.120 0.000 0.000 0.286 111 V C 0.891 177.017 176.094 0.054 0.000 1.042 111 V CA -0.604 61.715 62.300 0.032 0.000 0.928 111 V CB 1.068 32.906 31.823 0.025 0.000 0.986 111 V HN 0.134 nan 8.190 nan 0.000 0.462 112 Y N 5.053 125.345 120.300 -0.013 0.000 1.967 112 Y HA -0.349 4.201 4.550 -0.000 0.000 0.255 112 Y C 2.217 178.111 175.900 -0.009 0.000 1.197 112 Y CA 2.550 60.645 58.100 -0.009 0.000 1.088 112 Y CB -0.924 37.539 38.460 0.004 0.000 0.917 112 Y HN 0.698 nan 8.280 nan 0.000 0.497 113 G N -0.679 108.008 108.800 -0.189 0.000 2.442 113 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 113 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 113 G C 1.054 175.833 174.900 -0.202 0.000 1.141 113 G CA 0.587 45.531 45.100 -0.260 0.000 0.763 113 G HN 0.862 nan 8.290 nan 0.000 0.554 114 G N 0.031 108.747 108.800 -0.141 0.000 2.927 114 G HA2 0.089 4.049 3.960 0.000 0.000 0.302 114 G HA3 0.089 4.049 3.960 0.000 0.000 0.302 114 G C -0.135 174.614 174.900 -0.251 0.000 0.283 114 G CA 0.341 45.335 45.100 -0.176 0.000 1.200 114 G HN 0.547 nan 8.290 nan 0.000 0.197 115 Q N 0.379 120.003 119.800 -0.293 0.000 2.413 115 Q HA 0.636 4.976 4.340 0.000 0.000 0.276 115 Q C -0.493 175.117 176.000 -0.650 0.000 1.099 115 Q CA -0.830 54.692 55.803 -0.469 0.000 0.814 115 Q CB 2.476 30.934 28.738 -0.467 0.000 1.379 115 Q HN 0.575 nan 8.270 nan 0.000 0.436 116 S N 1.510 116.759 115.700 -0.753 0.000 2.561 116 S HA 0.745 5.215 4.470 0.000 0.000 0.303 116 S C -1.573 172.645 174.600 -0.638 0.000 1.110 116 S CA -0.461 57.448 58.200 -0.485 0.000 1.034 116 S CB 0.421 63.504 63.200 -0.195 0.000 1.010 116 S HN 0.451 nan 8.310 nan 0.000 0.482 117 F N 2.665 122.650 119.950 0.059 0.000 2.551 117 F HA 0.605 5.132 4.527 -0.000 0.000 0.316 117 F C -0.236 175.550 175.800 -0.024 0.000 1.089 117 F CA -1.129 56.874 58.000 0.006 0.000 0.915 117 F CB 2.116 41.111 39.000 -0.008 0.000 1.186 117 F HN 0.234 nan 8.300 nan 0.000 0.456 118 V N 4.353 124.369 119.914 0.169 0.000 2.347 118 V HA 0.360 4.480 4.120 0.000 0.000 0.280 118 V C -0.257 175.867 176.094 0.049 0.000 1.021 118 V CA -0.652 61.686 62.300 0.063 0.000 0.847 118 V CB 1.360 33.207 31.823 0.039 0.000 0.990 118 V HN 0.515 nan 8.190 nan 0.000 0.444 119 L N 5.403 126.633 121.223 0.011 0.000 2.272 119 L HA 0.825 5.165 4.340 0.000 0.000 0.289 119 L C 0.900 177.766 176.870 -0.006 0.000 1.032 119 L CA -0.018 54.824 54.840 0.003 0.000 0.810 119 L CB 0.941 42.999 42.059 -0.003 0.000 1.205 119 L HN 0.908 nan 8.230 nan 0.000 0.422 120 G N 1.947 110.746 108.800 -0.002 0.000 2.725 120 G HA2 0.149 4.109 3.960 0.000 0.000 0.220 120 G HA3 0.149 4.109 3.960 0.000 0.000 0.220 120 G C 0.527 175.424 174.900 -0.004 0.000 1.357 120 G CA -0.309 44.788 45.100 -0.004 0.000 0.866 120 G HN 1.260 nan 8.290 nan 0.000 0.548 121 G N -0.349 108.448 108.800 -0.005 0.000 5.359 121 G HA2 0.127 4.087 3.960 0.000 0.000 0.333 121 G HA3 0.127 4.087 3.960 0.000 0.000 0.333 121 G C 1.563 176.462 174.900 -0.002 0.000 1.365 121 G CA 2.667 47.764 45.100 -0.005 0.000 1.008 121 G HN 2.739 nan 8.290 nan 0.000 0.816 122 A N 0.921 123.741 122.820 0.000 0.000 2.366 122 A HA 0.616 4.936 4.320 0.000 0.000 0.249 122 A C 0.902 178.488 177.584 0.003 0.000 1.084 122 A CA 0.124 52.163 52.037 0.003 0.000 0.794 122 A CB 0.068 19.073 19.000 0.008 0.000 1.034 122 A HN 1.000 nan 8.150 nan 0.000 0.491 123 I N 1.131 121.703 120.570 0.003 0.000 2.872 123 I HA -0.081 4.089 4.170 0.000 0.000 0.291 123 I C 1.294 177.412 176.117 0.002 0.000 1.216 123 I CA 1.432 62.733 61.300 0.002 0.000 1.424 123 I CB 0.327 38.328 38.000 0.002 0.000 1.351 123 I HN 1.122 nan 8.210 nan 0.000 0.592 124 S N 2.888 118.587 115.700 -0.001 0.000 3.521 124 S HA -0.260 4.210 4.470 0.000 0.000 0.362 124 S C 0.680 175.277 174.600 -0.005 0.000 1.044 124 S CA 0.621 58.819 58.200 -0.004 0.000 1.091 124 S CB -1.791 61.407 63.200 -0.004 0.000 0.908 124 S HN 0.940 nan 8.310 nan 0.000 0.473 125 A N -0.480 122.338 122.820 -0.003 0.000 2.275 125 A HA 0.740 5.060 4.320 0.000 0.000 0.212 125 A C 1.999 179.578 177.584 -0.008 0.000 1.201 125 A CA 0.685 52.721 52.037 -0.001 0.000 0.843 125 A CB -0.484 18.519 19.000 0.005 0.000 0.873 125 A HN 1.665 nan 8.150 nan 0.000 0.492 126 A N 0.030 122.843 122.820 -0.010 0.000 2.238 126 A HA 0.174 4.494 4.320 0.000 0.000 0.208 126 A C 1.012 178.583 177.584 -0.020 0.000 1.177 126 A CA 0.024 52.054 52.037 -0.012 0.000 0.804 126 A CB -0.180 18.815 19.000 -0.009 0.000 0.823 126 A HN 0.453 nan 8.150 nan 0.000 0.482 127 K N 0.545 120.928 120.400 -0.029 0.000 2.336 127 K HA 0.240 4.560 4.320 0.000 0.000 0.262 127 K C -0.427 176.139 176.600 -0.058 0.000 0.992 127 K CA 0.288 56.550 56.287 -0.042 0.000 0.927 127 K CB 0.273 32.744 32.500 -0.048 0.000 0.956 127 K HN 0.152 nan 8.250 nan 0.000 0.495 128 T N 2.809 117.326 114.554 -0.063 0.000 2.771 128 T HA 0.288 4.638 4.350 0.000 0.000 0.291 128 T C 0.294 174.922 174.700 -0.119 0.000 0.954 128 T CA -0.669 61.386 62.100 -0.074 0.000 1.045 128 T CB 0.427 69.262 68.868 -0.055 0.000 0.917 128 T HN 0.234 nan 8.240 nan 0.000 0.484 129 I N 2.825 123.289 120.570 -0.177 0.000 2.499 129 I HA 0.392 4.562 4.170 0.000 0.000 0.296 129 I C 0.618 176.623 176.117 -0.188 0.000 0.992 129 I CA -0.627 60.497 61.300 -0.292 0.000 1.297 129 I CB 0.963 38.589 38.000 -0.623 0.000 1.410 129 I HN 0.642 nan 8.210 nan 0.000 0.507 130 E N 4.001 124.107 120.200 -0.156 0.000 2.241 130 E HA 0.462 4.812 4.350 0.000 0.000 0.263 130 E C -1.437 175.165 176.600 0.003 0.000 0.882 130 E CA -0.521 55.847 56.400 -0.053 0.000 0.769 130 E CB 2.956 32.634 29.700 -0.036 0.000 1.185 130 E HN 0.232 nan 8.360 nan 0.000 0.415 131 V N 5.119 125.095 119.914 0.104 0.000 2.340 131 V HA 0.248 4.368 4.120 0.000 0.000 0.277 131 V C -2.122 174.166 176.094 0.323 0.000 1.017 131 V CA -1.747 60.682 62.300 0.215 0.000 0.820 131 V CB 1.150 33.146 31.823 0.288 0.000 1.028 131 V HN 0.511 nan 8.190 nan 0.000 0.436 132 P HA 0.072 nan 4.420 nan 0.000 0.269 132 P C -0.582 176.656 177.300 -0.102 0.000 1.215 132 P CA -0.205 62.921 63.100 0.043 0.000 0.780 132 P CB 1.500 33.193 31.700 -0.012 0.000 0.898 133 L N 3.295 124.233 121.223 -0.475 0.000 2.255 133 L HA 0.277 4.617 4.340 0.000 0.000 0.289 133 L C 0.127 176.727 176.870 -0.451 0.000 1.046 133 L CA -0.422 53.830 54.840 -0.981 0.000 0.816 133 L CB -0.381 40.678 42.059 -1.668 0.000 1.197 133 L HN 0.497 nan 8.230 nan 0.000 0.427 134 N N 4.695 123.233 118.700 -0.270 0.000 2.416 134 N HA 0.066 4.806 4.740 0.000 0.000 0.265 134 N C 0.785 176.207 175.510 -0.147 0.000 1.195 134 N CA -0.459 52.506 53.050 -0.141 0.000 0.943 134 N CB 0.675 39.130 38.487 -0.053 0.000 1.115 134 N HN 0.746 nan 8.380 nan 0.000 0.481 135 L N 2.566 123.708 121.223 -0.134 0.000 2.675 135 L HA 0.008 4.348 4.340 0.000 0.000 0.238 135 L C 0.746 177.571 176.870 -0.075 0.000 1.155 135 L CA 0.397 55.168 54.840 -0.115 0.000 0.881 135 L CB -0.117 41.880 42.059 -0.102 0.000 1.008 135 L HN 0.590 nan 8.230 nan 0.000 0.443 136 D N -2.163 118.204 120.400 -0.056 0.000 2.433 136 D HA 0.021 4.661 4.640 0.000 0.000 0.211 136 D C 2.023 178.313 176.300 -0.018 0.000 1.114 136 D CA 0.329 54.308 54.000 -0.034 0.000 0.837 136 D CB 0.765 41.551 40.800 -0.023 0.000 0.984 136 D HN 0.031 nan 8.370 nan 0.000 0.505 137 S N -0.247 115.441 115.700 -0.019 0.000 2.388 137 S HA 0.011 4.481 4.470 0.000 0.000 0.223 137 S C 1.164 175.772 174.600 0.014 0.000 1.034 137 S CA 0.798 59.005 58.200 0.013 0.000 0.963 137 S CB 0.155 63.369 63.200 0.023 0.000 0.827 137 S HN 0.111 nan 8.310 nan 0.000 0.481 138 V N -0.336 119.570 119.914 -0.013 0.000 3.624 138 V HA 0.559 4.679 4.120 0.000 0.000 0.297 138 V C -0.410 175.657 176.094 -0.045 0.000 1.319 138 V CA -1.183 61.112 62.300 -0.008 0.000 0.990 138 V CB 0.829 32.658 31.823 0.009 0.000 1.247 138 V HN 0.344 nan 8.190 nan 0.000 0.476 139 N N -0.807 117.858 118.700 -0.058 0.000 2.417 139 N HA 0.407 5.147 4.740 0.000 0.000 0.274 139 N C 0.648 176.077 175.510 -0.136 0.000 0.987 139 N CA -0.738 52.236 53.050 -0.127 0.000 0.912 139 N CB 1.645 40.029 38.487 -0.171 0.000 1.177 139 N HN 0.521 nan 8.380 nan 0.000 0.490 140 R N 1.823 122.234 120.500 -0.149 0.000 2.189 140 R HA 0.055 4.395 4.340 0.000 0.000 0.223 140 R C 0.309 176.525 176.300 -0.140 0.000 1.092 140 R CA 0.744 56.771 56.100 -0.122 0.000 0.989 140 R CB 0.032 30.273 30.300 -0.099 0.000 0.876 140 R HN 0.573 nan 8.270 nan 0.000 0.457 141 M N 1.163 120.622 119.600 -0.235 0.000 2.227 141 M HA 0.006 4.486 4.480 0.000 0.000 0.349 141 M C 0.845 177.097 176.300 -0.081 0.000 1.443 141 M CA 0.665 55.829 55.300 -0.226 0.000 1.110 141 M CB 0.800 33.132 32.600 -0.446 0.000 1.773 141 M HN 0.142 nan 8.290 nan 0.000 0.463 142 L N 1.883 123.071 121.223 -0.058 0.000 2.817 142 L HA 0.277 4.617 4.340 0.000 0.000 0.248 142 L C 0.381 177.254 176.870 0.006 0.000 1.133 142 L CA 0.204 55.037 54.840 -0.012 0.000 0.935 142 L CB 0.438 42.471 42.059 -0.043 0.000 1.266 142 L HN 0.637 nan 8.230 nan 0.000 0.535 143 K N 0.179 120.574 120.400 -0.008 0.000 2.575 143 K HA 0.353 4.673 4.320 0.000 0.000 0.255 143 K C -1.845 174.753 176.600 -0.004 0.000 0.953 143 K CA -0.352 55.939 56.287 0.006 0.000 0.840 143 K CB 2.187 34.690 32.500 0.004 0.000 1.303 143 K HN -0.204 nan 8.250 nan 0.000 0.438 144 D N -0.095 120.333 120.400 0.047 0.000 2.865 144 D HA 0.183 4.823 4.640 0.000 0.000 0.343 144 D C 0.212 176.534 176.300 0.037 0.000 1.372 144 D CA -0.403 53.647 54.000 0.083 0.000 0.862 144 D CB 1.433 42.347 40.800 0.190 0.000 1.425 144 D HN 0.242 nan 8.370 nan 0.000 0.501 145 S N -0.983 114.746 115.700 0.047 0.000 2.493 145 S HA 0.081 4.551 4.470 0.000 0.000 0.243 145 S C 0.570 175.127 174.600 -0.072 0.000 0.991 145 S CA 0.574 58.775 58.200 0.001 0.000 0.957 145 S CB -0.059 63.151 63.200 0.017 0.000 0.756 145 S HN 0.291 nan 8.310 nan 0.000 0.521 146 V N 0.832 120.647 119.914 -0.165 0.000 3.012 146 V HA 0.342 4.462 4.120 0.000 0.000 0.307 146 V C -0.375 175.493 176.094 -0.376 0.000 1.166 146 V CA -1.222 60.913 62.300 -0.274 0.000 0.974 146 V CB 2.111 33.703 31.823 -0.386 0.000 1.040 146 V HN 0.207 nan 8.190 nan 0.000 0.428 147 T N 0.500 114.907 114.554 -0.246 0.000 2.771 147 T HA 0.705 5.055 4.350 0.000 0.000 0.291 147 T C -0.630 173.967 174.700 -0.172 0.000 0.954 147 T CA -0.377 61.640 62.100 -0.138 0.000 1.045 147 T CB 0.420 69.266 68.868 -0.037 0.000 0.917 147 T HN 0.364 nan 8.240 nan 0.000 0.484 148 Y N 1.332 121.630 120.300 -0.003 0.000 2.295 148 Y HA 0.367 4.917 4.550 0.000 0.000 0.331 148 Y C 2.239 178.144 175.900 0.009 0.000 1.311 148 Y CA -0.778 57.324 58.100 0.004 0.000 1.430 148 Y CB 0.549 39.010 38.460 0.002 0.000 1.339 148 Y HN 0.814 nan 8.280 nan 0.000 0.552 149 T N -3.751 110.917 114.554 0.191 0.000 3.044 149 T HA -0.005 4.345 4.350 0.000 0.000 0.255 149 T C 0.162 174.923 174.700 0.101 0.000 1.073 149 T CA 0.525 62.693 62.100 0.112 0.000 1.125 149 T CB -0.347 68.569 68.868 0.080 0.000 0.908 149 T HN 0.583 nan 8.240 nan 0.000 0.480 150 D N 2.815 123.278 120.400 0.105 0.000 3.072 150 D HA 0.220 4.860 4.640 0.000 0.000 0.250 150 D C 0.452 176.783 176.300 0.052 0.000 1.304 150 D CA -0.407 53.634 54.000 0.069 0.000 0.861 150 D CB -0.304 40.524 40.800 0.047 0.000 1.062 150 D HN 0.404 nan 8.370 nan 0.000 0.481 151 T N -0.523 114.074 114.554 0.073 0.000 2.899 151 T HA 0.289 4.639 4.350 0.000 0.000 0.295 151 T C -2.359 172.394 174.700 0.089 0.000 1.033 151 T CA -1.867 60.270 62.100 0.061 0.000 1.084 151 T CB 1.093 70.008 68.868 0.079 0.000 0.979 151 T HN -0.065 nan 8.240 nan 0.000 0.532 152 P HA 0.223 nan 4.420 nan 0.000 0.269 152 P C -0.966 176.500 177.300 0.278 0.000 1.209 152 P CA -0.179 63.029 63.100 0.180 0.000 0.776 152 P CB 0.486 32.246 31.700 0.100 0.000 0.876 153 K N 2.880 123.498 120.400 0.364 0.000 2.513 153 K HA 0.387 4.707 4.320 0.000 0.000 0.251 153 K C -1.489 175.249 176.600 0.229 0.000 0.939 153 K CA -0.817 55.634 56.287 0.273 0.000 0.793 153 K CB 1.665 34.263 32.500 0.162 0.000 1.241 153 K HN 0.368 nan 8.250 nan 0.000 0.431 154 L N 6.619 127.835 121.223 -0.013 0.000 2.295 154 L HA 0.481 4.821 4.340 0.000 0.000 0.285 154 L C -1.304 175.446 176.870 -0.200 0.000 1.035 154 L CA -0.706 53.865 54.840 -0.448 0.000 0.806 154 L CB 1.001 42.557 42.059 -0.839 0.000 1.214 154 L HN 0.732 nan 8.230 nan 0.000 0.426 155 L N 4.825 125.940 121.223 -0.180 0.000 2.322 155 L HA 0.737 5.077 4.340 0.000 0.000 0.281 155 L C -0.322 176.545 176.870 -0.005 0.000 1.014 155 L CA -0.474 54.342 54.840 -0.041 0.000 0.815 155 L CB 1.793 43.854 42.059 0.003 0.000 1.247 155 L HN 0.749 nan 8.230 nan 0.000 0.421 156 A N 3.138 126.015 122.820 0.095 0.000 2.520 156 A HA 0.756 5.076 4.320 0.000 0.000 0.298 156 A C -2.088 175.670 177.584 0.292 0.000 1.051 156 A CA -0.393 51.760 52.037 0.193 0.000 0.690 156 A CB 1.825 20.977 19.000 0.254 0.000 1.281 156 A HN 0.591 nan 8.150 nan 0.000 0.402 157 Y N 0.733 121.079 120.300 0.078 0.000 2.597 157 Y HA 0.683 5.233 4.550 -0.000 0.000 0.340 157 Y C 0.415 176.155 175.900 -0.266 0.000 1.097 157 Y CA 0.098 58.188 58.100 -0.016 0.000 1.037 157 Y CB 1.924 40.385 38.460 0.001 0.000 1.305 157 Y HN 0.845 nan 8.280 nan 0.000 0.463 158 S N 2.464 117.313 115.700 -1.418 0.000 4.238 158 S HA 0.612 5.082 4.470 0.000 0.000 0.167 158 S C -0.927 172.884 174.600 -1.314 0.000 0.921 158 S CA 0.250 57.715 58.200 -1.226 0.000 1.128 158 S CB 0.331 63.080 63.200 -0.752 0.000 1.636 158 S HN 0.783 nan 8.310 nan 0.000 0.753 159 R N -0.160 119.858 120.500 -0.804 0.000 6.057 159 R HA 0.242 4.582 4.340 0.000 0.000 0.243 159 R C -1.696 174.493 176.300 -0.184 0.000 0.908 159 R CA 0.234 56.101 56.100 -0.390 0.000 1.470 159 R CB -0.442 29.669 30.300 -0.314 0.000 1.228 159 R HN 0.628 nan 8.270 nan 0.000 0.761 160 A N 5.226 128.006 122.820 -0.067 0.000 2.548 160 A HA 0.325 4.645 4.320 0.000 0.000 0.247 160 A C -2.056 175.498 177.584 -0.051 0.000 1.067 160 A CA -0.426 51.590 52.037 -0.035 0.000 0.757 160 A CB -0.230 18.769 19.000 -0.002 0.000 0.996 160 A HN 0.364 nan 8.150 nan 0.000 0.504 161 P HA 0.144 nan 4.420 nan 0.000 0.271 161 P C 1.088 178.371 177.300 -0.029 0.000 1.233 161 P CA 0.316 63.390 63.100 -0.043 0.000 0.789 161 P CB 0.468 32.152 31.700 -0.027 0.000 0.951 162 T N -4.098 110.439 114.554 -0.028 0.000 3.044 162 T HA 0.132 4.482 4.350 0.000 0.000 0.250 162 T C 0.558 175.250 174.700 -0.014 0.000 1.081 162 T CA 0.319 62.407 62.100 -0.019 0.000 1.040 162 T CB -0.523 68.333 68.868 -0.021 0.000 0.962 162 T HN 0.337 nan 8.240 nan 0.000 0.506 163 N N 2.018 120.710 118.700 -0.014 0.000 2.703 163 N HA 0.275 5.015 4.740 0.000 0.000 0.283 163 N C -3.051 172.456 175.510 -0.006 0.000 1.851 163 N CA -1.110 51.935 53.050 -0.009 0.000 0.826 163 N CB 1.272 39.753 38.487 -0.009 0.000 1.239 163 N HN 0.191 nan 8.380 nan 0.000 0.495 164 P HA -0.036 nan 4.420 nan 0.000 0.264 164 P C -0.632 176.668 177.300 0.001 0.000 1.183 164 P CA 0.414 63.513 63.100 -0.001 0.000 0.763 164 P CB 0.715 32.416 31.700 0.000 0.000 0.807 165 S N 1.139 116.842 115.700 0.004 0.000 2.569 165 S HA 0.401 4.871 4.470 0.000 0.000 0.280 165 S C 0.537 175.139 174.600 0.004 0.000 1.111 165 S CA -0.920 57.282 58.200 0.003 0.000 0.887 165 S CB 2.065 65.267 63.200 0.003 0.000 1.095 165 S HN 0.225 nan 8.310 nan 0.000 0.476 166 K N 0.550 120.952 120.400 0.002 0.000 2.362 166 K HA 0.189 4.509 4.320 0.000 0.000 0.200 166 K C -0.031 176.569 176.600 -0.000 0.000 1.046 166 K CA 0.931 57.218 56.287 0.001 0.000 0.952 166 K CB -0.327 32.174 32.500 0.001 0.000 0.753 166 K HN 0.583 nan 8.250 nan 0.000 0.466 167 I N 3.344 123.915 120.570 0.001 0.000 2.339 167 I HA 0.157 4.327 4.170 0.000 0.000 0.290 167 I C -2.173 173.946 176.117 0.003 0.000 0.994 167 I CA -2.908 58.392 61.300 0.000 0.000 1.191 167 I CB 1.347 39.348 38.000 0.001 0.000 1.343 167 I HN -0.117 nan 8.210 nan 0.000 0.458 168 P HA -0.040 nan 4.420 nan 0.000 0.265 168 P C 0.533 177.846 177.300 0.022 0.000 1.187 168 P CA 0.139 63.243 63.100 0.007 0.000 0.766 168 P CB 0.617 32.305 31.700 -0.021 0.000 0.820 169 T N -0.829 113.754 114.554 0.049 0.000 3.060 169 T HA 0.494 4.844 4.350 0.000 0.000 0.249 169 T C 0.579 175.324 174.700 0.076 0.000 1.079 169 T CA 0.246 62.376 62.100 0.050 0.000 1.013 169 T CB 0.072 68.966 68.868 0.043 0.000 0.975 169 T HN 0.724 nan 8.240 nan 0.000 0.518 170 A N 0.702 123.593 122.820 0.118 0.000 2.567 170 A HA 0.717 5.037 4.320 0.000 0.000 0.291 170 A C -0.730 176.919 177.584 0.107 0.000 1.048 170 A CA -0.476 51.661 52.037 0.166 0.000 0.661 170 A CB 0.866 20.036 19.000 0.284 0.000 1.288 170 A HN 0.874 nan 8.150 nan 0.000 0.424 171 S N -0.440 115.290 115.700 0.051 0.000 2.625 171 S HA 0.878 5.348 4.470 0.000 0.000 0.271 171 S C -1.162 173.401 174.600 -0.061 0.000 1.161 171 S CA -0.678 57.441 58.200 -0.135 0.000 0.820 171 S CB 1.258 64.392 63.200 -0.110 0.000 1.137 171 S HN 1.022 nan 8.310 nan 0.000 0.470 172 I N 1.350 121.834 120.570 -0.143 0.000 2.499 172 I HA 0.434 4.604 4.170 0.000 0.000 0.288 172 I C -1.146 174.900 176.117 -0.118 0.000 1.048 172 I CA -0.533 60.724 61.300 -0.071 0.000 1.062 172 I CB 2.187 40.168 38.000 -0.032 0.000 1.238 172 I HN 0.555 nan 8.210 nan 0.000 0.426 173 Q N 5.397 125.128 119.800 -0.115 0.000 2.297 173 Q HA 0.678 5.018 4.340 0.000 0.000 0.268 173 Q C -0.960 174.903 176.000 -0.227 0.000 1.045 173 Q CA -0.392 55.298 55.803 -0.189 0.000 0.861 173 Q CB 2.956 31.617 28.738 -0.129 0.000 1.344 173 Q HN 0.488 nan 8.270 nan 0.000 0.452 174 I N 1.312 121.612 120.570 -0.450 0.000 2.410 174 I HA 0.433 4.603 4.170 0.000 0.000 0.286 174 I C -0.639 175.339 176.117 -0.231 0.000 1.009 174 I CA -0.649 60.478 61.300 -0.288 0.000 1.111 174 I CB 1.569 39.374 38.000 -0.324 0.000 1.262 174 I HN 0.603 nan 8.210 nan 0.000 0.443 175 S N 4.174 119.766 115.700 -0.179 0.000 2.568 175 S HA 1.011 5.481 4.470 0.000 0.000 0.302 175 S C -0.308 173.913 174.600 -0.631 0.000 1.082 175 S CA -0.583 57.375 58.200 -0.403 0.000 1.009 175 S CB 2.674 65.719 63.200 -0.259 0.000 1.069 175 S HN 0.943 nan 8.310 nan 0.000 0.500 176 G N 0.865 108.918 108.800 -1.246 0.000 2.341 176 G HA2 0.575 4.535 3.960 0.000 0.000 0.299 176 G HA3 0.575 4.535 3.960 0.000 0.000 0.299 176 G C -2.078 172.364 174.900 -0.764 0.000 1.274 176 G CA -1.052 43.515 45.100 -0.888 0.000 0.853 176 G HN 0.771 nan 8.290 nan 0.000 0.493 177 R N -0.519 119.885 120.500 -0.160 0.000 2.538 177 R HA 0.578 4.918 4.340 0.000 0.000 0.292 177 R C -0.648 175.766 176.300 0.190 0.000 1.008 177 R CA -0.581 55.548 56.100 0.047 0.000 0.896 177 R CB 2.175 32.458 30.300 -0.028 0.000 1.187 177 R HN 0.455 nan 8.270 nan 0.000 0.440 178 I N 1.760 122.469 120.570 0.232 0.000 2.577 178 I HA 0.445 4.615 4.170 0.000 0.000 0.305 178 I C 0.289 176.422 176.117 0.027 0.000 0.986 178 I CA -1.064 60.308 61.300 0.120 0.000 1.189 178 I CB 1.459 39.504 38.000 0.075 0.000 1.355 178 I HN 0.244 nan 8.210 nan 0.000 0.476 179 R N 5.785 126.285 120.500 0.001 0.000 2.278 179 R HA 0.466 4.806 4.340 0.000 0.000 0.322 179 R C -1.229 175.045 176.300 -0.043 0.000 1.058 179 R CA -0.599 55.493 56.100 -0.014 0.000 0.991 179 R CB 0.128 30.443 30.300 0.026 0.000 1.140 179 R HN 0.562 nan 8.270 nan 0.000 0.518 180 L N 3.066 124.186 121.223 -0.171 0.000 2.292 180 L HA 0.415 4.755 4.340 0.000 0.000 0.284 180 L C 0.613 177.343 176.870 -0.234 0.000 1.065 180 L CA -0.325 54.315 54.840 -0.334 0.000 0.806 180 L CB 1.392 42.903 42.059 -0.914 0.000 1.175 180 L HN 0.602 nan 8.230 nan 0.000 0.431 181 S N 1.089 116.817 115.700 0.046 0.000 2.840 181 S HA 0.514 4.984 4.470 0.000 0.000 0.307 181 S C -0.901 173.875 174.600 0.293 0.000 1.180 181 S CA -1.200 57.097 58.200 0.163 0.000 0.846 181 S CB 1.435 64.684 63.200 0.083 0.000 1.233 181 S HN 0.563 nan 8.310 nan 0.000 0.548 182 K N 1.248 121.759 120.400 0.185 0.000 4.838 182 K HA -0.110 4.210 4.320 0.000 0.000 0.300 182 K C -2.590 174.112 176.600 0.170 0.000 0.861 182 K CA 0.598 56.972 56.287 0.146 0.000 0.929 182 K CB -1.476 31.101 32.500 0.129 0.000 1.772 182 K HN 0.552 nan 8.250 nan 0.000 0.422 183 P HA -0.039 nan 4.420 nan 0.000 0.271 183 P C -0.282 176.974 177.300 -0.074 0.000 1.216 183 P CA -0.129 62.925 63.100 -0.075 0.000 0.771 183 P CB 0.891 32.531 31.700 -0.099 0.000 0.864 184 M N 4.223 123.750 119.600 -0.122 0.000 2.249 184 M HA 0.251 4.731 4.480 0.000 0.000 0.351 184 M C -0.485 175.771 176.300 -0.073 0.000 1.180 184 M CA -0.696 54.563 55.300 -0.068 0.000 1.127 184 M CB 0.318 32.886 32.600 -0.053 0.000 1.546 184 M HN 0.180 nan 8.290 nan 0.000 0.461 185 L N 6.752 127.949 121.223 -0.044 0.000 2.513 185 L HA 0.224 4.564 4.340 0.000 0.000 0.272 185 L C -0.041 176.805 176.870 -0.040 0.000 1.187 185 L CA 0.290 55.107 54.840 -0.038 0.000 0.895 185 L CB -0.199 41.845 42.059 -0.024 0.000 1.147 185 L HN 0.727 nan 8.230 nan 0.000 0.483 186 I N 0.319 120.864 120.570 -0.043 0.000 3.467 186 I HA 0.744 4.914 4.170 0.000 0.000 0.314 186 I C -0.459 175.640 176.117 -0.030 0.000 1.177 186 I CA -1.343 59.934 61.300 -0.039 0.000 0.943 186 I CB 1.988 39.958 38.000 -0.050 0.000 1.338 186 I HN 0.430 nan 8.210 nan 0.000 0.482 187 A N 2.737 125.541 122.820 -0.026 0.000 2.410 187 A HA 0.665 4.985 4.320 0.000 0.000 0.292 187 A C -0.263 177.308 177.584 -0.022 0.000 1.232 187 A CA 0.190 52.214 52.037 -0.021 0.000 0.893 187 A CB -1.457 17.533 19.000 -0.017 0.000 1.131 187 A HN 0.813 nan 8.150 nan 0.000 0.530 188 N N 0.000 118.688 118.700 -0.020 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 188 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667