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 2phx_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.325 176.300 0.042 0.000 2.045 2 D CA 0.000 54.032 54.000 0.053 0.000 0.868 2 D CB 0.000 40.815 40.800 0.025 0.000 0.688 3 S N 0.239 115.981 115.700 0.070 0.000 2.548 3 S HA 0.810 5.274 4.470 -0.009 0.000 0.286 3 S C -1.510 173.149 174.600 0.098 0.000 1.098 3 S CA -0.547 57.690 58.200 0.062 0.000 0.930 3 S CB 2.574 65.795 63.200 0.035 0.000 1.070 3 S HN 0.157 nan 8.310 nan 0.000 0.480 4 L N 1.921 123.206 121.223 0.103 0.000 2.513 4 L HA 0.825 5.160 4.340 -0.009 0.000 0.261 4 L C -1.003 175.915 176.870 0.080 0.000 0.945 4 L CA 0.183 55.112 54.840 0.150 0.000 0.848 4 L CB 2.074 44.291 42.059 0.262 0.000 1.334 4 L HN 0.655 nan 8.230 nan 0.000 0.407 5 S N 3.476 119.202 115.700 0.043 0.000 2.541 5 S HA 0.931 5.396 4.470 -0.009 0.000 0.271 5 S C -1.557 172.991 174.600 -0.087 0.000 1.133 5 S CA -0.387 57.742 58.200 -0.120 0.000 0.876 5 S CB 1.006 64.132 63.200 -0.123 0.000 1.105 5 S HN 0.732 nan 8.310 nan 0.000 0.470 6 F N 0.189 120.004 119.950 -0.226 0.000 2.654 6 F HA 0.880 5.401 4.527 -0.010 0.000 0.308 6 F C -0.307 175.271 175.800 -0.371 0.000 1.108 6 F CA -0.791 56.980 58.000 -0.381 0.000 0.957 6 F CB 1.071 39.657 39.000 -0.691 0.000 1.309 6 F HN 0.730 nan 8.300 nan 0.000 0.446 7 G N 1.319 110.029 108.800 -0.149 0.000 2.719 7 G HA2 0.622 4.577 3.960 -0.009 0.000 0.298 7 G HA3 0.622 4.577 3.960 -0.009 0.000 0.298 7 G C -2.380 172.403 174.900 -0.195 0.000 1.433 7 G CA -0.710 44.321 45.100 -0.116 0.000 1.034 7 G HN 0.529 nan 8.290 nan 0.000 0.517 8 F N 2.932 122.848 119.950 -0.057 0.000 2.359 8 F HA 0.362 4.884 4.527 -0.009 0.000 0.369 8 F C -1.729 173.928 175.800 -0.239 0.000 1.084 8 F CA -2.123 55.728 58.000 -0.249 0.000 1.096 8 F CB 2.975 41.608 39.000 -0.611 0.000 1.335 8 F HN 0.289 nan 8.300 nan 0.000 0.457 9 P HA -0.026 nan 4.420 nan 0.000 0.221 9 P C 0.233 177.540 177.300 0.013 0.000 1.150 9 P CA 1.147 64.262 63.100 0.025 0.000 0.800 9 P CB 0.302 32.013 31.700 0.019 0.000 0.787 10 T N -5.036 109.486 114.554 -0.054 0.000 2.787 10 T HA 0.539 4.883 4.350 -0.009 0.000 0.297 10 T C -1.305 173.307 174.700 -0.147 0.000 1.221 10 T CA -0.702 61.396 62.100 -0.003 0.000 1.006 10 T CB 0.841 69.761 68.868 0.087 0.000 1.328 10 T HN -0.297 nan 8.240 nan 0.000 0.509 11 F N 1.427 121.496 119.950 0.198 0.000 2.453 11 F HA 0.478 4.999 4.527 -0.010 0.000 0.358 11 F C -2.549 173.355 175.800 0.174 0.000 1.129 11 F CA -2.062 56.064 58.000 0.209 0.000 1.200 11 F CB 1.264 40.342 39.000 0.131 0.000 1.431 11 F HN 0.296 nan 8.300 nan 0.000 0.503 12 P HA 0.089 nan 4.420 nan 0.000 0.271 12 P C 0.688 178.117 177.300 0.215 0.000 1.233 12 P CA 0.246 63.470 63.100 0.206 0.000 0.789 12 P CB 0.883 32.677 31.700 0.158 0.000 0.951 13 S N -0.188 115.600 115.700 0.148 0.000 2.399 13 S HA -0.124 4.341 4.470 -0.009 0.000 0.231 13 S C 0.705 175.376 174.600 0.120 0.000 1.022 13 S CA 1.371 59.641 58.200 0.116 0.000 0.983 13 S CB -0.849 62.390 63.200 0.065 0.000 0.803 13 S HN 0.668 nan 8.310 nan 0.000 0.480 14 D N 2.296 122.770 120.400 0.123 0.000 2.517 14 D HA 0.098 4.732 4.640 -0.009 0.000 0.220 14 D C -0.250 176.149 176.300 0.165 0.000 1.158 14 D CA -0.180 53.889 54.000 0.116 0.000 0.992 14 D CB 0.029 40.880 40.800 0.085 0.000 1.058 14 D HN 0.071 nan 8.370 nan 0.000 0.516 15 Q N 1.330 121.260 119.800 0.216 0.000 2.230 15 Q HA 0.250 4.585 4.340 -0.009 0.000 0.253 15 Q C 0.692 176.819 176.000 0.211 0.000 0.919 15 Q CA -0.525 55.447 55.803 0.283 0.000 0.908 15 Q CB 2.438 31.431 28.738 0.426 0.000 1.245 15 Q HN 0.310 nan 8.270 nan 0.000 0.437 16 K N 0.811 121.310 120.400 0.164 0.000 2.474 16 K HA 0.183 4.497 4.320 -0.009 0.000 0.202 16 K C 0.266 176.874 176.600 0.014 0.000 1.248 16 K CA 0.190 56.526 56.287 0.082 0.000 0.946 16 K CB 0.756 33.283 32.500 0.046 0.000 1.102 16 K HN 0.381 nan 8.250 nan 0.000 0.541 17 N N 0.936 119.639 118.700 0.004 0.000 2.238 17 N HA 0.177 4.911 4.740 -0.009 0.000 0.222 17 N C -0.316 175.031 175.510 -0.271 0.000 1.133 17 N CA 0.090 53.007 53.050 -0.223 0.000 0.854 17 N CB 0.966 39.228 38.487 -0.376 0.000 1.041 17 N HN 0.069 nan 8.380 nan 0.000 0.510 18 L N 1.005 122.160 121.223 -0.113 0.000 2.329 18 L HA 0.545 4.879 4.340 -0.009 0.000 0.279 18 L C -0.116 176.543 176.870 -0.352 0.000 1.014 18 L CA -0.691 53.986 54.840 -0.272 0.000 0.814 18 L CB 2.200 43.988 42.059 -0.451 0.000 1.257 18 L HN -0.179 nan 8.230 nan 0.000 0.424 19 I N 2.899 123.266 120.570 -0.339 0.000 2.304 19 I HA 0.258 4.422 4.170 -0.009 0.000 0.291 19 I C -0.674 175.268 176.117 -0.291 0.000 1.018 19 I CA -0.155 61.024 61.300 -0.202 0.000 1.260 19 I CB 0.649 38.571 38.000 -0.130 0.000 1.390 19 I HN 0.314 nan 8.210 nan 0.000 0.475 20 F N 5.060 124.997 119.950 -0.021 0.000 2.404 20 F HA 0.458 4.979 4.527 -0.010 0.000 0.339 20 F C 0.443 176.227 175.800 -0.026 0.000 1.105 20 F CA -0.317 57.668 58.000 -0.026 0.000 1.087 20 F CB 1.063 40.045 39.000 -0.029 0.000 1.143 20 F HN 0.387 nan 8.300 nan 0.000 0.491 21 Q N 1.384 121.263 119.800 0.132 0.000 2.394 21 Q HA 0.606 4.941 4.340 -0.009 0.000 0.273 21 Q C 0.400 176.428 176.000 0.047 0.000 1.089 21 Q CA -0.619 55.222 55.803 0.064 0.000 0.812 21 Q CB 2.527 31.278 28.738 0.022 0.000 1.353 21 Q HN 0.900 nan 8.270 nan 0.000 0.438 22 G N 2.046 110.857 108.800 0.019 0.000 2.574 22 G HA2 -0.311 3.643 3.960 -0.009 0.000 0.286 22 G HA3 -0.311 3.643 3.960 -0.009 0.000 0.286 22 G C -0.084 174.822 174.900 0.009 0.000 1.212 22 G CA 0.366 45.467 45.100 0.001 0.000 0.979 22 G HN 0.752 nan 8.290 nan 0.000 0.557 23 D N 1.843 122.243 120.400 0.000 0.000 2.340 23 D HA 0.414 5.048 4.640 -0.009 0.000 0.220 23 D C 1.472 177.776 176.300 0.008 0.000 1.039 23 D CA 0.906 54.903 54.000 -0.004 0.000 0.866 23 D CB -0.246 40.548 40.800 -0.010 0.000 0.913 23 D HN 0.875 nan 8.370 nan 0.000 0.523 24 A N 1.383 124.232 122.820 0.049 0.000 2.511 24 A HA 0.303 4.618 4.320 -0.009 0.000 0.242 24 A C 0.497 178.121 177.584 0.067 0.000 1.069 24 A CA 0.194 52.290 52.037 0.098 0.000 0.763 24 A CB 0.105 19.218 19.000 0.188 0.000 1.001 24 A HN 0.233 nan 8.150 nan 0.000 0.498 25 Q N 1.408 121.211 119.800 0.004 0.000 2.575 25 Q HA 0.595 4.929 4.340 -0.009 0.000 0.290 25 Q C -1.444 174.513 176.000 -0.072 0.000 0.963 25 Q CA -1.068 54.632 55.803 -0.172 0.000 0.783 25 Q CB 0.840 29.461 28.738 -0.196 0.000 1.467 25 Q HN 0.428 nan 8.270 nan 0.000 0.402 26 I N 1.373 121.876 120.570 -0.111 0.000 2.428 26 I HA 0.425 4.589 4.170 -0.009 0.000 0.289 26 I C -0.305 175.808 176.117 -0.006 0.000 1.019 26 I CA -0.050 61.250 61.300 0.001 0.000 1.351 26 I CB 0.655 38.695 38.000 0.066 0.000 1.412 26 I HN 0.643 nan 8.210 nan 0.000 0.513 27 K N 4.922 125.339 120.400 0.027 0.000 2.550 27 K HA 0.249 4.564 4.320 -0.009 0.000 0.252 27 K C -0.649 175.984 176.600 0.056 0.000 0.943 27 K CA -0.780 55.524 56.287 0.028 0.000 0.806 27 K CB 1.660 34.168 32.500 0.013 0.000 1.289 27 K HN 0.490 nan 8.250 nan 0.000 0.435 28 N N 2.582 121.317 118.700 0.058 0.000 2.714 28 N HA -0.218 4.516 4.740 -0.009 0.000 0.252 28 N C -0.734 174.837 175.510 0.100 0.000 1.014 28 N CA 1.157 54.249 53.050 0.069 0.000 0.735 28 N CB -1.004 37.518 38.487 0.059 0.000 0.924 28 N HN 0.899 nan 8.380 nan 0.000 0.540 29 N N -3.035 115.741 118.700 0.127 0.000 2.753 29 N HA -0.215 4.519 4.740 -0.009 0.000 0.251 29 N C -0.254 175.411 175.510 0.259 0.000 1.097 29 N CA 1.549 54.709 53.050 0.183 0.000 0.786 29 N CB -0.969 37.607 38.487 0.148 0.000 1.137 29 N HN 0.831 nan 8.380 nan 0.000 0.566 30 A N -1.327 121.616 122.820 0.205 0.000 2.527 30 A HA 0.782 5.096 4.320 -0.009 0.000 0.293 30 A C -0.448 177.146 177.584 0.018 0.000 1.117 30 A CA -0.513 51.636 52.037 0.187 0.000 0.723 30 A CB 1.632 20.712 19.000 0.134 0.000 1.313 30 A HN 0.030 nan 8.150 nan 0.000 0.411 31 V N 2.340 122.124 119.914 -0.216 0.000 2.406 31 V HA 0.276 4.391 4.120 -0.009 0.000 0.272 31 V C -0.432 175.586 176.094 -0.126 0.000 1.043 31 V CA -0.379 61.762 62.300 -0.265 0.000 0.915 31 V CB 1.219 32.687 31.823 -0.592 0.000 0.988 31 V HN 0.780 nan 8.190 nan 0.000 0.466 32 Q N 4.398 124.171 119.800 -0.045 0.000 2.390 32 Q HA 0.309 4.643 4.340 -0.009 0.000 0.249 32 Q C 0.415 176.415 176.000 0.000 0.000 0.996 32 Q CA -0.487 55.314 55.803 -0.004 0.000 0.899 32 Q CB 1.680 30.425 28.738 0.011 0.000 1.216 32 Q HN 0.572 nan 8.270 nan 0.000 0.465 33 L N 1.416 122.639 121.223 0.000 0.000 2.093 33 L HA -0.080 4.255 4.340 -0.009 0.000 0.208 33 L C 1.231 178.109 176.870 0.013 0.000 1.085 33 L CA 1.484 56.318 54.840 -0.010 0.000 0.755 33 L CB -0.525 41.501 42.059 -0.054 0.000 0.904 33 L HN 0.519 nan 8.230 nan 0.000 0.435 34 T N -2.995 111.602 114.554 0.071 0.000 2.925 34 T HA 0.348 4.692 4.350 -0.009 0.000 0.285 34 T C -0.064 174.670 174.700 0.057 0.000 1.021 34 T CA -1.006 61.141 62.100 0.079 0.000 1.042 34 T CB 1.844 70.830 68.868 0.196 0.000 1.037 34 T HN -0.038 nan 8.240 nan 0.000 0.481 35 K N 1.423 121.838 120.400 0.026 0.000 2.485 35 K HA 0.263 4.578 4.320 -0.009 0.000 0.277 35 K C 0.092 176.690 176.600 -0.004 0.000 0.990 35 K CA 0.013 56.300 56.287 0.000 0.000 0.994 35 K CB 0.097 32.586 32.500 -0.019 0.000 0.906 35 K HN 0.927 nan 8.250 nan 0.000 0.488 36 T N 0.258 114.804 114.554 -0.014 0.000 2.916 36 T HA 0.312 4.657 4.350 -0.009 0.000 0.292 36 T C -0.502 174.179 174.700 -0.033 0.000 1.064 36 T CA -1.098 60.991 62.100 -0.019 0.000 1.011 36 T CB 1.458 70.325 68.868 -0.001 0.000 1.152 36 T HN 0.648 nan 8.240 nan 0.000 0.510 37 D N 0.425 120.802 120.400 -0.039 0.000 2.469 37 D HA 0.343 4.977 4.640 -0.009 0.000 0.278 37 D C 1.410 177.695 176.300 -0.025 0.000 1.231 37 D CA -0.638 53.338 54.000 -0.039 0.000 1.075 37 D CB -0.284 40.487 40.800 -0.049 0.000 1.121 37 D HN 0.354 nan 8.370 nan 0.000 0.571 38 S N -0.603 115.084 115.700 -0.023 0.000 2.370 38 S HA -0.177 4.287 4.470 -0.009 0.000 0.226 38 S C 1.347 175.942 174.600 -0.009 0.000 1.033 38 S CA 1.309 59.500 58.200 -0.015 0.000 1.011 38 S CB -0.734 62.458 63.200 -0.015 0.000 0.852 38 S HN 0.665 nan 8.310 nan 0.000 0.457 39 N N 0.805 119.500 118.700 -0.008 0.000 2.383 39 N HA 0.133 4.868 4.740 -0.009 0.000 0.192 39 N C 1.004 176.516 175.510 0.004 0.000 1.141 39 N CA 0.794 53.843 53.050 -0.001 0.000 0.851 39 N CB 0.128 38.615 38.487 0.000 0.000 0.976 39 N HN 0.490 nan 8.380 nan 0.000 0.465 40 G N 0.559 109.359 108.800 0.001 0.000 2.132 40 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.234 40 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.234 40 G C -0.553 174.354 174.900 0.011 0.000 0.989 40 G CA -0.311 44.794 45.100 0.007 0.000 0.676 40 G HN 0.526 nan 8.290 nan 0.000 0.522 41 N N 1.898 120.600 118.700 0.003 0.000 2.524 41 N HA 0.488 5.222 4.740 -0.009 0.000 0.283 41 N C -2.325 173.180 175.510 -0.009 0.000 1.142 41 N CA -1.428 51.628 53.050 0.009 0.000 0.984 41 N CB 1.668 40.157 38.487 0.003 0.000 1.155 41 N HN 0.134 nan 8.380 nan 0.000 0.467 42 P HA 0.042 nan 4.420 nan 0.000 0.274 42 P C -0.703 176.476 177.300 -0.203 0.000 1.231 42 P CA -0.215 62.894 63.100 0.015 0.000 0.790 42 P CB 1.080 32.878 31.700 0.164 0.000 0.951 43 V N -1.490 118.278 119.914 -0.244 0.000 3.074 43 V HA 0.888 5.003 4.120 -0.009 0.000 0.314 43 V C -0.172 175.713 176.094 -0.348 0.000 1.117 43 V CA -1.391 60.636 62.300 -0.454 0.000 1.014 43 V CB 1.243 32.922 31.823 -0.240 0.000 1.057 43 V HN 0.714 nan 8.190 nan 0.000 0.438 44 A N 1.146 123.742 122.820 -0.372 0.000 2.313 44 A HA 0.676 4.991 4.320 -0.009 0.000 0.261 44 A C 0.794 178.362 177.584 -0.027 0.000 1.090 44 A CA 0.290 52.297 52.037 -0.051 0.000 0.807 44 A CB -0.036 18.983 19.000 0.030 0.000 1.055 44 A HN 2.259 nan 8.150 nan 0.000 0.492 45 S N -0.848 114.862 115.700 0.015 0.000 3.625 45 S HA -0.096 4.368 4.470 -0.009 0.000 0.426 45 S C -0.093 174.502 174.600 -0.008 0.000 0.884 45 S CA 1.029 59.228 58.200 -0.001 0.000 1.322 45 S CB -1.875 61.318 63.200 -0.011 0.000 0.905 45 S HN 1.865 nan 8.310 nan 0.000 0.586 46 T N 0.105 114.660 114.554 0.002 0.000 2.956 46 T HA 0.661 5.005 4.350 -0.009 0.000 0.312 46 T C -0.893 173.798 174.700 -0.016 0.000 1.151 46 T CA -0.449 61.648 62.100 -0.006 0.000 1.024 46 T CB 1.742 70.612 68.868 0.002 0.000 1.140 46 T HN 0.379 nan 8.240 nan 0.000 0.473 47 V N 2.469 122.364 119.914 -0.031 0.000 2.841 47 V HA 0.969 5.083 4.120 -0.009 0.000 0.310 47 V C 0.443 176.507 176.094 -0.050 0.000 1.090 47 V CA -0.405 61.861 62.300 -0.057 0.000 0.930 47 V CB 2.017 33.802 31.823 -0.064 0.000 1.014 47 V HN 1.276 nan 8.190 nan 0.000 0.425 48 G N 3.154 111.914 108.800 -0.066 0.000 2.742 48 G HA2 0.783 4.737 3.960 -0.009 0.000 0.296 48 G HA3 0.783 4.737 3.960 -0.009 0.000 0.296 48 G C -1.590 173.283 174.900 -0.044 0.000 1.436 48 G CA -0.792 44.288 45.100 -0.033 0.000 0.928 48 G HN 0.600 nan 8.290 nan 0.000 0.520 49 R N -0.117 120.379 120.500 -0.007 0.000 2.739 49 R HA 0.704 5.039 4.340 -0.009 0.000 0.271 49 R C -0.921 175.383 176.300 0.006 0.000 1.010 49 R CA -0.954 55.155 56.100 0.015 0.000 0.897 49 R CB 2.491 32.812 30.300 0.034 0.000 1.236 49 R HN 0.739 nan 8.270 nan 0.000 0.466 50 I N -1.325 119.233 120.570 -0.020 0.000 2.865 50 I HA 0.660 4.824 4.170 -0.009 0.000 0.302 50 I C -1.331 174.720 176.117 -0.111 0.000 1.140 50 I CA -1.224 59.977 61.300 -0.165 0.000 1.021 50 I CB 2.186 39.993 38.000 -0.320 0.000 1.233 50 I HN 0.365 nan 8.210 nan 0.000 0.427 51 L N 3.836 124.979 121.223 -0.134 0.000 2.409 51 L HA 0.519 4.853 4.340 -0.009 0.000 0.262 51 L C -0.859 176.030 176.870 0.031 0.000 0.992 51 L CA -0.594 54.197 54.840 -0.080 0.000 0.817 51 L CB 2.369 44.351 42.059 -0.129 0.000 1.350 51 L HN 0.547 nan 8.230 nan 0.000 0.411 52 F N 0.753 120.705 119.950 0.004 0.000 2.429 52 F HA 0.139 4.660 4.527 -0.009 0.000 0.348 52 F C 1.548 177.269 175.800 -0.132 0.000 1.109 52 F CA 0.369 58.303 58.000 -0.110 0.000 1.232 52 F CB 1.568 40.368 39.000 -0.333 0.000 1.157 52 F HN 0.653 nan 8.300 nan 0.000 0.564 53 S N 3.960 119.188 115.700 -0.785 0.000 2.387 53 S HA 0.114 4.578 4.470 -0.009 0.000 0.226 53 S C 0.958 175.345 174.600 -0.355 0.000 1.026 53 S CA 0.310 58.213 58.200 -0.494 0.000 0.972 53 S CB -0.684 62.234 63.200 -0.469 0.000 0.814 53 S HN 0.802 nan 8.310 nan 0.000 0.477 54 A N 1.993 124.559 122.820 -0.424 0.000 2.440 54 A HA 0.403 4.717 4.320 -0.009 0.000 0.251 54 A C 0.208 177.875 177.584 0.138 0.000 1.089 54 A CA -0.532 51.485 52.037 -0.033 0.000 0.779 54 A CB 0.096 19.194 19.000 0.164 0.000 1.022 54 A HN 0.602 nan 8.150 nan 0.000 0.492 55 Q N 0.712 120.586 119.800 0.123 0.000 2.327 55 Q HA 0.398 4.732 4.340 -0.009 0.000 0.254 55 Q C -0.698 175.543 176.000 0.402 0.000 0.952 55 Q CA -0.322 55.613 55.803 0.220 0.000 0.884 55 Q CB 1.345 30.182 28.738 0.165 0.000 1.224 55 Q HN 0.509 nan 8.270 nan 0.000 0.422 56 V N 1.897 122.011 119.914 0.333 0.000 2.427 56 V HA 0.087 4.202 4.120 -0.009 0.000 0.286 56 V C -0.237 175.940 176.094 0.138 0.000 1.034 56 V CA -0.493 61.969 62.300 0.270 0.000 0.893 56 V CB 1.107 33.033 31.823 0.173 0.000 0.982 56 V HN 0.734 nan 8.190 nan 0.000 0.452 57 H N 4.141 123.039 119.070 -0.286 0.000 2.969 57 H HA 0.173 4.724 4.556 -0.007 0.000 0.269 57 H C 0.729 175.822 175.328 -0.392 0.000 1.223 57 H CA -0.671 54.836 56.048 -0.902 0.000 1.400 57 H CB 1.019 30.052 29.762 -1.214 0.000 1.500 57 H HN 0.620 nan 8.280 nan 0.000 0.486 58 L N 7.118 128.257 121.223 -0.140 0.000 2.131 58 L HA 0.053 4.388 4.340 -0.009 0.000 0.206 58 L C -0.105 176.839 176.870 0.123 0.000 1.087 58 L CA 0.812 55.683 54.840 0.052 0.000 0.767 58 L CB 0.093 42.249 42.059 0.162 0.000 0.917 58 L HN 0.616 nan 8.230 nan 0.000 0.441 59 W N -1.271 119.878 121.300 -0.252 0.000 3.146 59 W HA 0.487 5.144 4.660 -0.005 0.000 0.319 59 W C -1.228 175.078 176.519 -0.354 0.000 1.258 59 W CA -0.925 56.267 57.345 -0.255 0.000 1.189 59 W CB 0.621 30.022 29.460 -0.098 0.000 1.412 59 W HN -0.097 nan 8.180 nan 0.000 0.567 60 E N 2.275 122.398 120.200 -0.129 0.000 2.255 60 E HA 0.150 4.494 4.350 -0.009 0.000 0.256 60 E C 0.722 177.361 176.600 0.064 0.000 0.887 60 E CA -0.324 55.953 56.400 -0.206 0.000 0.782 60 E CB 2.322 31.838 29.700 -0.307 0.000 1.214 60 E HN 0.541 nan 8.360 nan 0.000 0.417 61 K N 2.073 122.501 120.400 0.046 0.000 2.063 61 K HA -0.171 4.143 4.320 -0.009 0.000 0.208 61 K C 1.770 178.456 176.600 0.144 0.000 1.048 61 K CA 2.124 58.543 56.287 0.221 0.000 0.928 61 K CB 0.027 32.623 32.500 0.160 0.000 0.713 61 K HN 0.487 nan 8.250 nan 0.000 0.442 62 S N -0.164 115.589 115.700 0.088 0.000 2.399 62 S HA -0.118 4.346 4.470 -0.009 0.000 0.231 62 S C 1.868 176.524 174.600 0.094 0.000 1.022 62 S CA 1.483 59.735 58.200 0.086 0.000 0.983 62 S CB -0.222 63.023 63.200 0.075 0.000 0.803 62 S HN 0.422 nan 8.310 nan 0.000 0.480 63 S N -0.237 115.511 115.700 0.081 0.000 2.523 63 S HA 0.349 4.813 4.470 -0.009 0.000 0.217 63 S C 0.821 175.491 174.600 0.115 0.000 0.996 63 S CA 0.522 58.787 58.200 0.107 0.000 0.921 63 S CB -0.030 63.193 63.200 0.040 0.000 0.829 63 S HN 1.036 nan 8.310 nan 0.000 0.495 64 S N 0.666 116.425 115.700 0.099 0.000 3.586 64 S HA -0.183 4.281 4.470 -0.009 0.000 0.309 64 S C 0.045 174.669 174.600 0.039 0.000 1.195 64 S CA 0.306 58.569 58.200 0.105 0.000 0.895 64 S CB -1.607 61.669 63.200 0.126 0.000 0.983 64 S HN 0.790 nan 8.310 nan 0.000 0.563 65 R N -0.016 120.444 120.500 -0.066 0.000 2.598 65 R HA 0.748 5.082 4.340 -0.009 0.000 0.279 65 R C -0.464 175.812 176.300 -0.041 0.000 0.984 65 R CA -0.533 55.458 56.100 -0.182 0.000 0.999 65 R CB 1.690 31.714 30.300 -0.460 0.000 1.114 65 R HN 0.168 nan 8.270 nan 0.000 0.493 66 V N 1.108 121.012 119.914 -0.016 0.000 2.841 66 V HA 0.466 4.580 4.120 -0.009 0.000 0.310 66 V C -0.324 175.823 176.094 0.089 0.000 1.090 66 V CA -1.090 61.269 62.300 0.099 0.000 0.930 66 V CB 1.928 33.838 31.823 0.146 0.000 1.014 66 V HN 0.952 nan 8.190 nan 0.000 0.425 67 A N 3.507 126.420 122.820 0.155 0.000 2.371 67 A HA 0.570 4.884 4.320 -0.009 0.000 0.257 67 A C 0.232 177.984 177.584 0.280 0.000 1.089 67 A CA -0.330 51.809 52.037 0.170 0.000 0.794 67 A CB 0.173 19.287 19.000 0.191 0.000 1.029 67 A HN 0.963 nan 8.150 nan 0.000 0.488 68 N N 0.577 119.363 118.700 0.144 0.000 2.487 68 N HA 0.652 5.386 4.740 -0.009 0.000 0.292 68 N C -0.998 174.591 175.510 0.132 0.000 1.108 68 N CA -0.187 52.898 53.050 0.059 0.000 0.956 68 N CB 1.252 39.705 38.487 -0.058 0.000 1.176 68 N HN 0.603 nan 8.380 nan 0.000 0.484 69 F N -1.419 118.570 119.950 0.066 0.000 2.645 69 F HA 0.529 5.051 4.527 -0.008 0.000 0.310 69 F C -1.102 174.621 175.800 -0.129 0.000 1.102 69 F CA -1.027 56.898 58.000 -0.124 0.000 0.952 69 F CB 1.529 40.473 39.000 -0.092 0.000 1.326 69 F HN 0.564 nan 8.300 nan 0.000 0.456 70 Q N 1.680 121.443 119.800 -0.062 0.000 2.289 70 Q HA 0.584 4.919 4.340 -0.009 0.000 0.270 70 Q C -2.003 173.964 176.000 -0.055 0.000 1.038 70 Q CA -0.618 55.161 55.803 -0.040 0.000 0.812 70 Q CB 2.322 30.995 28.738 -0.107 0.000 1.300 70 Q HN 0.970 nan 8.270 nan 0.000 0.427 71 S N 3.173 118.964 115.700 0.153 0.000 2.605 71 S HA 0.375 4.840 4.470 -0.009 0.000 0.308 71 S C -1.502 173.273 174.600 0.290 0.000 1.113 71 S CA -0.444 57.935 58.200 0.298 0.000 1.049 71 S CB 1.544 64.850 63.200 0.177 0.000 1.001 71 S HN 0.678 nan 8.310 nan 0.000 0.480 72 Q N 4.211 124.230 119.800 0.365 0.000 2.333 72 Q HA 0.753 5.087 4.340 -0.009 0.000 0.267 72 Q C -1.358 174.950 176.000 0.514 0.000 1.012 72 Q CA -0.784 55.163 55.803 0.239 0.000 0.824 72 Q CB 1.021 29.830 28.738 0.118 0.000 1.290 72 Q HN 0.708 nan 8.270 nan 0.000 0.449 73 F N -0.572 119.536 119.950 0.263 0.000 2.713 73 F HA 0.739 5.261 4.527 -0.009 0.000 0.311 73 F C -1.258 174.635 175.800 0.155 0.000 1.141 73 F CA -1.037 57.133 58.000 0.282 0.000 0.939 73 F CB 1.530 40.720 39.000 0.317 0.000 1.325 73 F HN 0.367 nan 8.300 nan 0.000 0.453 74 S N 1.252 117.161 115.700 0.348 0.000 2.536 74 S HA 0.888 5.353 4.470 -0.009 0.000 0.287 74 S C -1.415 173.338 174.600 0.255 0.000 1.101 74 S CA -0.561 57.726 58.200 0.145 0.000 0.950 74 S CB 1.176 64.425 63.200 0.082 0.000 1.056 74 S HN 1.105 nan 8.310 nan 0.000 0.481 75 F N 0.526 120.514 119.950 0.064 0.000 2.662 75 F HA 0.883 5.404 4.527 -0.010 0.000 0.312 75 F C -0.796 175.051 175.800 0.078 0.000 1.113 75 F CA -0.786 57.243 58.000 0.047 0.000 0.951 75 F CB 1.213 40.217 39.000 0.007 0.000 1.344 75 F HN 0.398 nan 8.300 nan 0.000 0.462 76 S N 1.408 117.284 115.700 0.292 0.000 2.549 76 S HA 0.811 5.275 4.470 -0.009 0.000 0.280 76 S C -1.303 173.480 174.600 0.305 0.000 1.109 76 S CA -0.799 57.523 58.200 0.204 0.000 0.905 76 S CB 1.914 65.186 63.200 0.120 0.000 1.081 76 S HN 0.659 nan 8.310 nan 0.000 0.477 77 L N 2.109 123.484 121.223 0.254 0.000 2.365 77 L HA 0.678 5.012 4.340 -0.009 0.000 0.273 77 L C -0.439 176.479 176.870 0.080 0.000 1.000 77 L CA -0.643 54.290 54.840 0.155 0.000 0.819 77 L CB 1.939 44.131 42.059 0.222 0.000 1.284 77 L HN 0.498 nan 8.230 nan 0.000 0.418 78 K N 1.666 122.083 120.400 0.027 0.000 2.501 78 K HA 0.711 5.025 4.320 -0.009 0.000 0.252 78 K C -1.526 175.088 176.600 0.022 0.000 0.934 78 K CA -0.322 55.983 56.287 0.030 0.000 0.797 78 K CB 2.353 34.877 32.500 0.039 0.000 1.270 78 K HN 0.556 nan 8.250 nan 0.000 0.431 79 S N 3.456 119.170 115.700 0.023 0.000 2.535 79 S HA 0.412 4.876 4.470 -0.009 0.000 0.272 79 S C -2.463 172.152 174.600 0.024 0.000 1.149 79 S CA -1.100 57.118 58.200 0.030 0.000 0.888 79 S CB 1.529 64.719 63.200 -0.017 0.000 1.110 79 S HN 0.531 nan 8.310 nan 0.000 0.463 80 P HA 0.126 nan 4.420 nan 0.000 0.219 80 P C 0.064 177.365 177.300 0.003 0.000 1.150 80 P CA 0.714 63.841 63.100 0.044 0.000 0.814 80 P CB 0.043 31.800 31.700 0.096 0.000 0.787 81 L N -1.751 119.444 121.223 -0.047 0.000 2.482 81 L HA 0.189 4.524 4.340 -0.009 0.000 0.242 81 L C 1.697 178.535 176.870 -0.053 0.000 1.210 81 L CA 0.127 54.918 54.840 -0.081 0.000 0.819 81 L CB -0.164 41.779 42.059 -0.194 0.000 1.203 81 L HN -0.208 nan 8.230 nan 0.000 0.495 82 S N -0.639 115.035 115.700 -0.044 0.000 2.523 82 S HA 0.084 4.549 4.470 -0.009 0.000 0.217 82 S C 0.345 174.937 174.600 -0.014 0.000 0.996 82 S CA -0.219 57.967 58.200 -0.025 0.000 0.921 82 S CB -0.268 62.922 63.200 -0.017 0.000 0.829 82 S HN 0.805 nan 8.310 nan 0.000 0.495 83 N N 0.972 119.660 118.700 -0.019 0.000 2.818 83 N HA 0.398 5.132 4.740 -0.009 0.000 0.301 83 N C 0.108 175.640 175.510 0.038 0.000 1.821 83 N CA -0.437 52.629 53.050 0.028 0.000 0.930 83 N CB 0.444 38.956 38.487 0.042 0.000 1.263 83 N HN 0.127 nan 8.380 nan 0.000 0.487 84 G N -0.117 108.689 108.800 0.010 0.000 2.554 84 G HA2 0.513 4.467 3.960 -0.009 0.000 0.238 84 G HA3 0.513 4.467 3.960 -0.009 0.000 0.238 84 G C -0.445 174.506 174.900 0.085 0.000 1.259 84 G CA -0.039 45.051 45.100 -0.016 0.000 0.843 84 G HN 0.697 nan 8.290 nan 0.000 0.582 85 A N 0.744 123.588 122.820 0.041 0.000 2.594 85 A HA 0.694 5.009 4.320 -0.009 0.000 0.291 85 A C 0.189 177.900 177.584 0.212 0.000 1.105 85 A CA -0.539 51.559 52.037 0.103 0.000 0.694 85 A CB 1.457 20.330 19.000 -0.212 0.000 1.291 85 A HN 0.523 nan 8.150 nan 0.000 0.410 86 D N -0.454 120.113 120.400 0.279 0.000 2.454 86 D HA 0.394 5.028 4.640 -0.009 0.000 0.219 86 D C 0.702 177.183 176.300 0.303 0.000 1.081 86 D CA 1.535 55.669 54.000 0.224 0.000 0.867 86 D CB 1.263 42.136 40.800 0.122 0.000 1.054 86 D HN 1.173 nan 8.370 nan 0.000 0.500 87 G N 0.956 109.977 108.800 0.370 0.000 2.359 87 G HA2 0.158 4.112 3.960 -0.009 0.000 0.314 87 G HA3 0.158 4.112 3.960 -0.009 0.000 0.314 87 G C -1.916 173.008 174.900 0.039 0.000 1.364 87 G CA -0.776 44.505 45.100 0.301 0.000 0.978 87 G HN 0.090 nan 8.290 nan 0.000 0.615 88 I N 0.004 120.616 120.570 0.070 0.000 2.689 88 I HA 0.856 5.021 4.170 -0.009 0.000 0.299 88 I C -0.187 175.969 176.117 0.064 0.000 1.059 88 I CA -1.015 60.236 61.300 -0.081 0.000 1.055 88 I CB 1.953 39.780 38.000 -0.287 0.000 1.243 88 I HN 1.512 nan 8.210 nan 0.000 0.425 89 A N 5.730 128.586 122.820 0.060 0.000 2.486 89 A HA 0.598 4.912 4.320 -0.009 0.000 0.300 89 A C -1.585 176.075 177.584 0.128 0.000 1.048 89 A CA -0.434 51.690 52.037 0.146 0.000 0.696 89 A CB 1.185 20.198 19.000 0.022 0.000 1.278 89 A HN 0.638 nan 8.150 nan 0.000 0.405 90 F N 3.371 123.291 119.950 -0.049 0.000 2.404 90 F HA 0.738 5.259 4.527 -0.011 0.000 0.345 90 F C -0.767 174.945 175.800 -0.147 0.000 1.110 90 F CA -1.283 56.390 58.000 -0.545 0.000 1.130 90 F CB 0.592 39.299 39.000 -0.489 0.000 1.129 90 F HN 0.578 nan 8.300 nan 0.000 0.500 91 F N 5.171 124.359 119.950 -1.270 0.000 2.626 91 F HA 0.808 5.330 4.527 -0.008 0.000 0.311 91 F C -1.997 173.239 175.800 -0.940 0.000 1.088 91 F CA -2.025 55.443 58.000 -0.887 0.000 0.949 91 F CB 1.027 39.721 39.000 -0.511 0.000 1.322 91 F HN 0.291 nan 8.300 nan 0.000 0.461 92 I N 2.238 122.469 120.570 -0.565 0.000 2.466 92 I HA 0.831 4.996 4.170 -0.009 0.000 0.289 92 I C -0.448 175.539 176.117 -0.215 0.000 1.026 92 I CA -0.872 60.127 61.300 -0.501 0.000 1.078 92 I CB 1.595 39.382 38.000 -0.355 0.000 1.249 92 I HN 1.060 nan 8.210 nan 0.000 0.429 93 A N 6.694 129.393 122.820 -0.201 0.000 2.588 93 A HA 0.880 5.194 4.320 -0.009 0.000 0.290 93 A C -2.989 174.568 177.584 -0.044 0.000 1.136 93 A CA -1.619 50.388 52.037 -0.049 0.000 0.681 93 A CB 1.473 20.524 19.000 0.084 0.000 1.282 93 A HN 0.369 nan 8.150 nan 0.000 0.421 94 P HA 0.198 nan 4.420 nan 0.000 0.269 94 P C -1.964 175.328 177.300 -0.013 0.000 1.215 94 P CA -0.705 62.399 63.100 0.006 0.000 0.780 94 P CB 0.272 31.979 31.700 0.010 0.000 0.898 95 P HA -0.181 nan 4.420 nan 0.000 0.217 95 P C 0.548 177.824 177.300 -0.040 0.000 1.148 95 P CA 1.541 64.623 63.100 -0.031 0.000 0.828 95 P CB -0.241 31.441 31.700 -0.031 0.000 0.783 96 D N -2.260 118.121 120.400 -0.033 0.000 2.336 96 D HA -0.004 4.630 4.640 -0.009 0.000 0.228 96 D C 0.272 176.556 176.300 -0.026 0.000 1.120 96 D CA -0.010 53.969 54.000 -0.034 0.000 0.839 96 D CB -1.264 39.516 40.800 -0.034 0.000 0.932 96 D HN -0.014 nan 8.370 nan 0.000 0.509 97 T N 0.528 115.072 114.554 -0.016 0.000 2.940 97 T HA 0.320 4.665 4.350 -0.009 0.000 0.309 97 T C 0.144 174.838 174.700 -0.010 0.000 1.056 97 T CA 0.274 62.370 62.100 -0.007 0.000 1.137 97 T CB 0.413 69.307 68.868 0.043 0.000 0.976 97 T HN 0.425 nan 8.240 nan 0.000 0.547 98 T N 2.156 116.690 114.554 -0.034 0.000 2.865 98 T HA 0.571 4.916 4.350 -0.009 0.000 0.294 98 T C -0.015 174.640 174.700 -0.076 0.000 1.119 98 T CA -1.004 61.072 62.100 -0.040 0.000 1.007 98 T CB 0.684 69.530 68.868 -0.036 0.000 1.225 98 T HN 0.570 nan 8.240 nan 0.000 0.515 99 I N 2.667 123.191 120.570 -0.076 0.000 2.662 99 I HA 0.199 4.364 4.170 -0.009 0.000 0.285 99 I C -2.009 174.054 176.117 -0.091 0.000 1.161 99 I CA -1.478 59.759 61.300 -0.105 0.000 1.415 99 I CB 0.102 38.052 38.000 -0.083 0.000 1.385 99 I HN 0.470 nan 8.210 nan 0.000 0.552 100 P HA 0.118 nan 4.420 nan 0.000 0.274 100 P C -0.672 176.595 177.300 -0.055 0.000 1.231 100 P CA -0.363 62.690 63.100 -0.079 0.000 0.790 100 P CB 0.560 32.206 31.700 -0.091 0.000 0.951 101 S N 1.265 116.943 115.700 -0.037 0.000 2.537 101 S HA 0.354 4.818 4.470 -0.009 0.000 0.286 101 S C 1.408 175.997 174.600 -0.019 0.000 1.299 101 S CA 0.763 58.947 58.200 -0.026 0.000 1.067 101 S CB -0.384 62.805 63.200 -0.018 0.000 0.864 101 S HN 0.928 nan 8.310 nan 0.000 0.494 102 G N 2.226 111.017 108.800 -0.015 0.000 2.160 102 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.251 102 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.251 102 G C 0.611 175.511 174.900 -0.001 0.000 1.008 102 G CA 0.393 45.490 45.100 -0.004 0.000 0.724 102 G HN 1.096 nan 8.290 nan 0.000 0.514 103 S N -0.459 115.229 115.700 -0.019 0.000 2.710 103 S HA 0.532 4.996 4.470 -0.009 0.000 0.224 103 S C 1.461 176.049 174.600 -0.020 0.000 0.948 103 S CA 0.696 58.883 58.200 -0.023 0.000 0.949 103 S CB 0.481 63.641 63.200 -0.066 0.000 0.778 103 S HN 1.446 nan 8.310 nan 0.000 0.498 104 G N 0.635 109.429 108.800 -0.009 0.000 2.570 104 G HA2 0.491 4.445 3.960 -0.009 0.000 0.276 104 G HA3 0.491 4.445 3.960 -0.009 0.000 0.276 104 G C 0.906 175.820 174.900 0.023 0.000 1.346 104 G CA -0.156 44.940 45.100 -0.007 0.000 1.034 104 G HN 1.124 nan 8.290 nan 0.000 0.512 105 G N -0.549 108.260 108.800 0.016 0.000 2.634 105 G HA2 -0.021 3.933 3.960 -0.009 0.000 0.309 105 G HA3 -0.021 3.933 3.960 -0.009 0.000 0.309 105 G C 1.534 176.490 174.900 0.094 0.000 1.265 105 G CA 1.068 46.187 45.100 0.032 0.000 0.998 105 G HN 1.833 nan 8.290 nan 0.000 0.551 106 G N -0.281 108.633 108.800 0.190 0.000 2.625 106 G HA2 0.213 4.167 3.960 -0.009 0.000 0.214 106 G HA3 0.213 4.167 3.960 -0.009 0.000 0.214 106 G C 1.604 176.693 174.900 0.316 0.000 1.132 106 G CA 1.108 46.423 45.100 0.358 0.000 0.782 106 G HN 0.661 nan 8.290 nan 0.000 0.538 107 L N -0.314 121.006 121.223 0.161 0.000 2.591 107 L HA 0.302 4.636 4.340 -0.009 0.000 0.228 107 L C 1.142 178.046 176.870 0.056 0.000 1.133 107 L CA -0.111 54.760 54.840 0.052 0.000 0.880 107 L CB -0.111 41.965 42.059 0.027 0.000 1.033 107 L HN 0.138 nan 8.230 nan 0.000 0.450 108 L N 0.249 121.489 121.223 0.030 0.000 4.367 108 L HA -0.314 4.021 4.340 -0.009 0.000 0.424 108 L C 1.178 177.959 176.870 -0.147 0.000 1.152 108 L CA 0.387 55.198 54.840 -0.047 0.000 0.974 108 L CB -2.460 39.584 42.059 -0.024 0.000 2.012 108 L HN 0.554 nan 8.230 nan 0.000 0.922 109 G N -0.995 107.723 108.800 -0.137 0.000 2.148 109 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.254 109 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.254 109 G C 0.583 175.279 174.900 -0.340 0.000 0.981 109 G CA 0.516 45.493 45.100 -0.204 0.000 0.670 109 G HN 0.418 nan 8.290 nan 0.000 0.528 110 L N -2.129 118.876 121.223 -0.364 0.000 2.609 110 L HA 0.500 4.834 4.340 -0.009 0.000 0.230 110 L C 0.584 176.988 176.870 -0.777 0.000 1.064 110 L CA 0.189 54.620 54.840 -0.681 0.000 0.873 110 L CB 0.247 41.803 42.059 -0.838 0.000 1.139 110 L HN 0.144 nan 8.230 nan 0.000 0.490 111 F N -0.298 119.520 119.950 -0.221 0.000 2.577 111 F HA 0.659 5.182 4.527 -0.008 0.000 0.318 111 F C 0.323 176.034 175.800 -0.149 0.000 1.065 111 F CA -1.133 56.754 58.000 -0.188 0.000 0.929 111 F CB 1.241 40.104 39.000 -0.228 0.000 1.237 111 F HN -0.299 nan 8.300 nan 0.000 0.468 112 A N 2.581 125.448 122.820 0.079 0.000 2.327 112 A HA 0.539 4.854 4.320 -0.009 0.000 0.283 112 A C -1.970 175.626 177.584 0.020 0.000 1.127 112 A CA -1.419 50.632 52.037 0.024 0.000 0.810 112 A CB 0.428 19.432 19.000 0.007 0.000 1.066 112 A HN 0.592 nan 8.150 nan 0.000 0.492 113 P HA -0.190 nan 4.420 nan 0.000 0.216 113 P C 1.651 178.952 177.300 0.001 0.000 1.157 113 P CA 2.245 65.351 63.100 0.009 0.000 0.880 113 P CB 0.141 31.857 31.700 0.027 0.000 0.791 114 G N -1.667 107.136 108.800 0.006 0.000 2.471 114 G HA2 -0.160 3.795 3.960 -0.009 0.000 0.219 114 G HA3 -0.160 3.795 3.960 -0.009 0.000 0.219 114 G C 0.986 175.883 174.900 -0.005 0.000 1.125 114 G CA 1.534 46.637 45.100 0.004 0.000 0.775 114 G HN 0.428 nan 8.290 nan 0.000 0.548 115 T N -3.539 111.011 114.554 -0.007 0.000 3.231 115 T HA 0.592 4.936 4.350 -0.009 0.000 0.292 115 T C 1.970 176.649 174.700 -0.034 0.000 1.001 115 T CA 0.802 62.897 62.100 -0.009 0.000 0.920 115 T CB 0.807 69.684 68.868 0.016 0.000 1.140 115 T HN 0.192 nan 8.240 nan 0.000 0.525 116 A N 2.029 124.789 122.820 -0.100 0.000 2.024 116 A HA -0.092 4.222 4.320 -0.009 0.000 0.220 116 A C 2.078 179.373 177.584 -0.482 0.000 1.164 116 A CA 1.206 53.059 52.037 -0.308 0.000 0.643 116 A CB -0.441 18.303 19.000 -0.427 0.000 0.806 116 A HN 0.628 nan 8.150 nan 0.000 0.451 117 Q N -1.031 118.602 119.800 -0.280 0.000 2.179 117 Q HA 0.109 4.444 4.340 -0.009 0.000 0.213 117 Q C -0.347 175.577 176.000 -0.127 0.000 0.833 117 Q CA -0.374 55.285 55.803 -0.239 0.000 0.990 117 Q CB 0.287 28.932 28.738 -0.155 0.000 1.132 117 Q HN 0.470 nan 8.270 nan 0.000 0.493 118 N N 1.452 120.100 118.700 -0.087 0.000 2.500 118 N HA 0.007 4.741 4.740 -0.009 0.000 0.236 118 N C 0.862 176.362 175.510 -0.016 0.000 1.022 118 N CA 0.204 53.232 53.050 -0.036 0.000 0.935 118 N CB 1.245 39.723 38.487 -0.016 0.000 1.147 118 N HN 0.140 nan 8.380 nan 0.000 0.512 119 T N -0.284 114.261 114.554 -0.015 0.000 2.881 119 T HA -0.093 4.252 4.350 -0.009 0.000 0.270 119 T C 1.445 176.160 174.700 0.024 0.000 1.068 119 T CA 1.082 63.187 62.100 0.008 0.000 1.131 119 T CB -0.098 68.773 68.868 0.006 0.000 0.871 119 T HN 0.285 nan 8.240 nan 0.000 0.479 120 S N 1.278 116.989 115.700 0.018 0.000 2.522 120 S HA 0.402 4.866 4.470 -0.009 0.000 0.227 120 S C 2.141 176.756 174.600 0.025 0.000 0.986 120 S CA 0.415 58.628 58.200 0.022 0.000 0.929 120 S CB -0.240 62.970 63.200 0.017 0.000 0.769 120 S HN 0.771 nan 8.310 nan 0.000 0.529 121 A N 1.310 124.146 122.820 0.026 0.000 2.267 121 A HA 0.265 4.579 4.320 -0.009 0.000 0.213 121 A C 0.610 178.216 177.584 0.037 0.000 1.192 121 A CA -0.132 51.921 52.037 0.027 0.000 0.851 121 A CB 0.189 19.203 19.000 0.022 0.000 0.881 121 A HN 0.320 nan 8.150 nan 0.000 0.494 122 N N -0.310 118.422 118.700 0.053 0.000 2.381 122 N HA 0.438 5.172 4.740 -0.009 0.000 0.294 122 N C -1.150 174.384 175.510 0.039 0.000 1.216 122 N CA -0.340 52.743 53.050 0.055 0.000 0.803 122 N CB 1.255 39.830 38.487 0.147 0.000 1.372 122 N HN 0.193 nan 8.380 nan 0.000 0.500 123 Q N 1.164 120.969 119.800 0.007 0.000 3.021 123 Q HA 0.468 4.802 4.340 -0.009 0.000 0.234 123 Q C -1.701 174.289 176.000 -0.017 0.000 0.930 123 Q CA -0.327 55.484 55.803 0.014 0.000 0.714 123 Q CB 1.861 30.613 28.738 0.023 0.000 1.325 123 Q HN 0.336 nan 8.270 nan 0.000 0.473 124 V N 2.807 122.715 119.914 -0.010 0.000 3.098 124 V HA 0.575 4.689 4.120 -0.009 0.000 0.294 124 V C -1.948 174.150 176.094 0.007 0.000 1.351 124 V CA -0.494 61.782 62.300 -0.039 0.000 0.999 124 V CB 2.285 33.993 31.823 -0.191 0.000 1.104 124 V HN 0.594 nan 8.190 nan 0.000 0.438 125 I N 5.247 125.817 120.570 0.001 0.000 2.466 125 I HA 0.882 5.047 4.170 -0.009 0.000 0.289 125 I C -0.038 176.088 176.117 0.016 0.000 1.026 125 I CA -0.486 60.834 61.300 0.033 0.000 1.078 125 I CB 1.892 39.919 38.000 0.044 0.000 1.249 125 I HN 0.906 nan 8.210 nan 0.000 0.429 126 A N 5.554 128.407 122.820 0.054 0.000 2.539 126 A HA 0.843 5.158 4.320 -0.009 0.000 0.296 126 A C -1.465 176.184 177.584 0.107 0.000 1.073 126 A CA -0.525 51.543 52.037 0.052 0.000 0.700 126 A CB 2.082 21.093 19.000 0.018 0.000 1.296 126 A HN 0.355 nan 8.150 nan 0.000 0.405 127 V N 2.389 122.406 119.914 0.172 0.000 2.350 127 V HA 0.408 4.523 4.120 -0.009 0.000 0.285 127 V C -0.164 175.945 176.094 0.024 0.000 1.014 127 V CA -0.358 62.021 62.300 0.130 0.000 0.831 127 V CB 1.116 33.136 31.823 0.328 0.000 1.000 127 V HN 1.007 nan 8.190 nan 0.000 0.433 128 E N 4.195 124.297 120.200 -0.163 0.000 2.214 128 E HA 0.674 5.019 4.350 -0.009 0.000 0.274 128 E C -1.594 174.668 176.600 -0.563 0.000 0.977 128 E CA -0.723 55.579 56.400 -0.163 0.000 0.827 128 E CB 1.808 31.491 29.700 -0.028 0.000 1.130 128 E HN 0.400 nan 8.360 nan 0.000 0.394 129 F N 1.624 121.503 119.950 -0.117 0.000 2.434 129 F HA 0.236 4.757 4.527 -0.010 0.000 0.367 129 F C -0.446 175.347 175.800 -0.012 0.000 1.093 129 F CA -0.921 56.901 58.000 -0.297 0.000 1.085 129 F CB 1.372 40.146 39.000 -0.376 0.000 1.322 129 F HN 0.442 nan 8.300 nan 0.000 0.452 130 D N 1.760 122.183 120.400 0.039 0.000 2.349 130 D HA 0.184 4.819 4.640 -0.009 0.000 0.232 130 D C 0.876 177.314 176.300 0.228 0.000 1.071 130 D CA -0.092 53.941 54.000 0.055 0.000 0.832 130 D CB 1.530 42.145 40.800 -0.308 0.000 1.086 130 D HN 0.554 nan 8.370 nan 0.000 0.504 131 T N 0.741 115.531 114.554 0.393 0.000 3.069 131 T HA 0.224 4.568 4.350 -0.009 0.000 0.252 131 T C 0.330 175.273 174.700 0.405 0.000 1.053 131 T CA -0.374 61.972 62.100 0.410 0.000 0.964 131 T CB -0.151 68.936 68.868 0.365 0.000 1.005 131 T HN 0.214 nan 8.240 nan 0.000 0.532 132 F N 2.757 122.836 119.950 0.214 0.000 2.539 132 F HA 0.525 5.046 4.527 -0.009 0.000 0.318 132 F C -0.940 174.912 175.800 0.086 0.000 1.135 132 F CA -1.785 56.226 58.000 0.018 0.000 0.915 132 F CB 1.596 40.597 39.000 0.001 0.000 1.176 132 F HN 0.186 nan 8.300 nan 0.000 0.440 133 Y N 3.351 123.366 120.300 -0.476 0.000 2.768 133 Y HA 0.672 5.216 4.550 -0.010 0.000 0.249 133 Y C 0.150 175.790 175.900 -0.433 0.000 1.146 133 Y CA -0.934 56.994 58.100 -0.287 0.000 1.171 133 Y CB -0.909 37.478 38.460 -0.121 0.000 1.249 133 Y HN 0.585 nan 8.280 nan 0.000 0.567 134 A N 1.911 124.182 122.820 -0.916 0.000 2.566 134 A HA 0.034 4.348 4.320 -0.009 0.000 0.245 134 A C 1.103 178.528 177.584 -0.264 0.000 1.056 134 A CA 0.026 51.746 52.037 -0.527 0.000 0.757 134 A CB 0.458 19.190 19.000 -0.447 0.000 0.979 134 A HN 0.561 nan 8.150 nan 0.000 0.508 135 Q N 1.543 121.229 119.800 -0.190 0.000 2.436 135 Q HA -0.135 4.199 4.340 -0.009 0.000 0.209 135 Q C 1.060 176.963 176.000 -0.161 0.000 0.965 135 Q CA 1.378 57.074 55.803 -0.179 0.000 0.910 135 Q CB -0.055 28.608 28.738 -0.124 0.000 0.980 135 Q HN 1.001 nan 8.270 nan 0.000 0.491 136 D N -0.224 120.105 120.400 -0.117 0.000 2.162 136 D HA -0.095 4.540 4.640 -0.009 0.000 0.203 136 D C 1.671 177.916 176.300 -0.091 0.000 0.967 136 D CA 1.498 55.450 54.000 -0.081 0.000 0.840 136 D CB -0.088 40.687 40.800 -0.041 0.000 0.972 136 D HN 0.195 nan 8.370 nan 0.000 0.482 137 S N -0.762 114.882 115.700 -0.095 0.000 2.527 137 S HA 0.084 4.548 4.470 -0.009 0.000 0.227 137 S C 0.945 175.350 174.600 -0.325 0.000 1.059 137 S CA -0.444 57.702 58.200 -0.091 0.000 0.919 137 S CB -0.204 63.020 63.200 0.039 0.000 0.805 137 S HN 0.092 nan 8.310 nan 0.000 0.500 138 N N 2.725 121.134 118.700 -0.485 0.000 3.114 138 N HA 0.152 4.887 4.740 -0.009 0.000 0.289 138 N C 0.469 175.252 175.510 -1.212 0.000 1.519 138 N CA 0.479 52.840 53.050 -1.148 0.000 1.026 138 N CB 1.118 39.318 38.487 -0.480 0.000 1.306 138 N HN 0.593 nan 8.380 nan 0.000 0.495 139 T N -2.412 111.512 114.554 -1.050 0.000 3.007 139 T HA -0.121 4.224 4.350 -0.009 0.000 0.270 139 T C 1.510 175.993 174.700 -0.361 0.000 1.107 139 T CA 0.569 62.370 62.100 -0.499 0.000 1.118 139 T CB -0.378 68.360 68.868 -0.217 0.000 0.889 139 T HN 0.622 nan 8.240 nan 0.000 0.506 140 W N 1.081 122.357 121.300 -0.041 0.000 2.905 140 W HA 0.458 5.113 4.660 -0.009 0.000 0.251 140 W C -0.399 176.062 176.519 -0.098 0.000 1.305 140 W CA -0.914 56.387 57.345 -0.072 0.000 1.465 140 W CB -0.341 29.066 29.460 -0.089 0.000 1.122 140 W HN -0.078 nan 8.180 nan 0.000 0.659 141 D N 2.887 123.112 120.400 -0.292 0.000 2.313 141 D HA 0.175 4.809 4.640 -0.009 0.000 0.247 141 D C -1.846 174.271 176.300 -0.304 0.000 1.094 141 D CA -1.827 52.067 54.000 -0.177 0.000 0.925 141 D CB 0.836 41.600 40.800 -0.060 0.000 1.188 141 D HN -0.140 nan 8.370 nan 0.000 0.430 142 P HA 0.076 nan 4.420 nan 0.000 0.274 142 P C -0.118 176.747 177.300 -0.724 0.000 1.246 142 P CA -0.456 62.239 63.100 -0.675 0.000 0.795 142 P CB 0.674 31.759 31.700 -1.024 0.000 1.006 143 N N 0.815 119.130 118.700 -0.641 0.000 3.259 143 N HA 0.131 4.866 4.740 -0.009 0.000 0.308 143 N C -1.193 173.925 175.510 -0.653 0.000 1.334 143 N CA -0.247 52.563 53.050 -0.400 0.000 1.202 143 N CB -1.279 37.150 38.487 -0.096 0.000 1.485 143 N HN 0.307 nan 8.380 nan 0.000 0.549 144 Y N -3.372 116.322 120.300 -1.010 0.000 2.732 144 Y HA 0.495 5.039 4.550 -0.009 0.000 0.342 144 Y C -3.166 172.330 175.900 -0.674 0.000 1.203 144 Y CA -2.565 54.880 58.100 -1.092 0.000 1.092 144 Y CB 0.021 38.262 38.460 -0.366 0.000 1.345 144 Y HN -0.070 nan 8.280 nan 0.000 0.458 145 P HA 0.222 nan 4.420 nan 0.000 0.269 145 P C -0.900 176.694 177.300 0.490 0.000 1.209 145 P CA 0.700 63.968 63.100 0.280 0.000 0.776 145 P CB 0.302 32.127 31.700 0.209 0.000 0.876 146 H N 0.200 119.549 119.070 0.465 0.000 3.014 146 H HA 0.484 5.035 4.556 -0.009 0.000 0.337 146 H C -1.325 174.113 175.328 0.184 0.000 1.320 146 H CA -0.914 55.357 56.048 0.372 0.000 1.128 146 H CB 0.407 30.305 29.762 0.226 0.000 1.862 146 H HN 0.165 nan 8.280 nan 0.000 0.536 147 I N 0.956 121.567 120.570 0.068 0.000 2.392 147 I HA 0.566 4.730 4.170 -0.009 0.000 0.295 147 I C 0.482 176.551 176.117 -0.080 0.000 0.985 147 I CA -0.370 60.731 61.300 -0.332 0.000 1.221 147 I CB 1.907 39.620 38.000 -0.478 0.000 1.366 147 I HN 0.783 nan 8.210 nan 0.000 0.467 148 G N 6.030 114.752 108.800 -0.129 0.000 2.612 148 G HA2 0.718 4.672 3.960 -0.009 0.000 0.298 148 G HA3 0.718 4.672 3.960 -0.009 0.000 0.298 148 G C -1.222 173.644 174.900 -0.057 0.000 1.336 148 G CA -0.530 44.567 45.100 -0.006 0.000 0.953 148 G HN 0.436 nan 8.290 nan 0.000 0.482 149 I N 1.479 122.023 120.570 -0.042 0.000 2.321 149 I HA 0.264 4.428 4.170 -0.009 0.000 0.291 149 I C -0.979 175.096 176.117 -0.070 0.000 0.998 149 I CA -0.700 60.582 61.300 -0.030 0.000 1.227 149 I CB 1.787 39.779 38.000 -0.014 0.000 1.368 149 I HN 0.217 nan 8.210 nan 0.000 0.466 150 D N 6.529 126.923 120.400 -0.011 0.000 2.308 150 D HA 0.378 5.012 4.640 -0.009 0.000 0.242 150 D C -0.626 175.695 176.300 0.035 0.000 1.059 150 D CA -0.157 53.843 54.000 0.000 0.000 0.830 150 D CB 2.574 43.425 40.800 0.084 0.000 1.161 150 D HN 0.027 nan 8.370 nan 0.000 0.494 151 V N 3.979 123.893 119.914 -0.000 0.000 2.340 151 V HA 0.196 4.311 4.120 -0.009 0.000 0.277 151 V C 0.171 176.302 176.094 0.062 0.000 1.017 151 V CA -0.793 61.533 62.300 0.044 0.000 0.820 151 V CB 0.687 32.536 31.823 0.044 0.000 1.028 151 V HN 0.536 nan 8.190 nan 0.000 0.436 152 N N 1.660 120.441 118.700 0.135 0.000 2.753 152 N HA -0.178 4.557 4.740 -0.009 0.000 0.251 152 N C 0.030 175.637 175.510 0.161 0.000 1.097 152 N CA 1.629 54.786 53.050 0.179 0.000 0.786 152 N CB -0.750 37.789 38.487 0.088 0.000 1.137 152 N HN 0.814 nan 8.380 nan 0.000 0.566 153 S N -1.085 114.621 115.700 0.008 0.000 2.537 153 S HA 0.512 4.976 4.470 -0.009 0.000 0.271 153 S C 0.378 174.443 174.600 -0.891 0.000 1.148 153 S CA -0.694 57.211 58.200 -0.493 0.000 0.868 153 S CB 1.054 64.083 63.200 -0.285 0.000 1.115 153 S HN 0.018 nan 8.310 nan 0.000 0.461 154 I N 2.824 122.537 120.570 -1.429 0.000 3.001 154 I HA 0.260 4.425 4.170 -0.009 0.000 0.268 154 I C 1.137 176.844 176.117 -0.683 0.000 1.267 154 I CA 0.714 61.301 61.300 -1.189 0.000 1.472 154 I CB -0.278 36.813 38.000 -1.514 0.000 1.089 154 I HN 0.617 nan 8.210 nan 0.000 0.468 155 R N 0.878 121.091 120.500 -0.477 0.000 2.248 155 R HA 0.261 4.595 4.340 -0.009 0.000 0.337 155 R C -0.113 176.104 176.300 -0.138 0.000 1.106 155 R CA -0.148 55.855 56.100 -0.162 0.000 0.959 155 R CB 0.235 30.491 30.300 -0.072 0.000 1.075 155 R HN 0.189 nan 8.270 nan 0.000 0.480 156 S N 2.537 118.187 115.700 -0.084 0.000 2.558 156 S HA -0.074 4.390 4.470 -0.009 0.000 0.291 156 S C 1.685 176.203 174.600 -0.137 0.000 1.306 156 S CA -0.210 57.932 58.200 -0.096 0.000 1.056 156 S CB 1.253 64.430 63.200 -0.039 0.000 0.836 156 S HN 0.620 nan 8.310 nan 0.000 0.504 157 V N -0.570 119.204 119.914 -0.233 0.000 2.871 157 V HA 0.263 4.378 4.120 -0.009 0.000 0.256 157 V C 0.469 176.403 176.094 -0.266 0.000 1.082 157 V CA 1.133 63.239 62.300 -0.323 0.000 1.105 157 V CB -0.682 30.724 31.823 -0.695 0.000 0.713 157 V HN 0.645 nan 8.190 nan 0.000 0.473 158 K N 0.721 120.998 120.400 -0.205 0.000 2.543 158 K HA 0.602 4.916 4.320 -0.009 0.000 0.255 158 K C -0.632 175.956 176.600 -0.019 0.000 0.934 158 K CA 0.388 56.632 56.287 -0.072 0.000 0.810 158 K CB 2.126 34.612 32.500 -0.023 0.000 1.315 158 K HN 0.507 nan 8.250 nan 0.000 0.433 159 T N -0.832 113.739 114.554 0.029 0.000 2.883 159 T HA 0.768 5.112 4.350 -0.009 0.000 0.296 159 T C -1.348 173.433 174.700 0.136 0.000 1.117 159 T CA -0.863 61.283 62.100 0.078 0.000 1.006 159 T CB 1.643 70.539 68.868 0.045 0.000 1.191 159 T HN 0.377 nan 8.240 nan 0.000 0.508 160 V N 0.810 120.838 119.914 0.191 0.000 2.841 160 V HA 0.616 4.730 4.120 -0.009 0.000 0.310 160 V C -0.360 175.921 176.094 0.312 0.000 1.090 160 V CA -1.095 61.335 62.300 0.217 0.000 0.930 160 V CB 1.879 33.820 31.823 0.196 0.000 1.014 160 V HN 1.181 nan 8.190 nan 0.000 0.425 161 K N 4.440 124.989 120.400 0.248 0.000 2.448 161 K HA 0.153 4.467 4.320 -0.009 0.000 0.278 161 K C -1.244 175.565 176.600 0.348 0.000 1.009 161 K CA -0.033 56.383 56.287 0.215 0.000 0.995 161 K CB 0.540 32.922 32.500 -0.198 0.000 0.917 161 K HN 0.696 nan 8.250 nan 0.000 0.481 162 W N 3.478 124.829 121.300 0.085 0.000 3.031 162 W HA 0.350 5.005 4.660 -0.009 0.000 0.337 162 W C -1.613 174.912 176.519 0.010 0.000 1.187 162 W CA -0.751 56.511 57.345 -0.138 0.000 1.166 162 W CB 1.402 30.731 29.460 -0.217 0.000 1.437 162 W HN 0.506 nan 8.180 nan 0.000 0.551 163 D N 3.683 123.708 120.400 -0.626 0.000 2.308 163 D HA 0.218 4.852 4.640 -0.009 0.000 0.242 163 D C -0.656 175.053 176.300 -0.984 0.000 1.059 163 D CA -0.681 53.019 54.000 -0.501 0.000 0.830 163 D CB 1.970 42.728 40.800 -0.070 0.000 1.161 163 D HN 0.310 nan 8.370 nan 0.000 0.494 164 R N 2.359 122.391 120.500 -0.779 0.000 2.308 164 R HA 0.318 4.653 4.340 -0.009 0.000 0.305 164 R C -0.464 175.655 176.300 -0.301 0.000 1.053 164 R CA -0.371 55.340 56.100 -0.648 0.000 0.957 164 R CB 0.729 30.810 30.300 -0.365 0.000 1.022 164 R HN 0.348 nan 8.270 nan 0.000 0.461 165 R N 3.332 123.717 120.500 -0.191 0.000 2.435 165 R HA 0.105 4.439 4.340 -0.009 0.000 0.308 165 R C -1.225 175.030 176.300 -0.075 0.000 0.975 165 R CA -0.828 55.147 56.100 -0.208 0.000 0.867 165 R CB 1.511 31.531 30.300 -0.467 0.000 1.171 165 R HN 0.692 nan 8.270 nan 0.000 0.470 166 D N 1.045 121.412 120.400 -0.055 0.000 2.487 166 D HA 0.086 4.720 4.640 -0.009 0.000 0.243 166 D C 1.278 177.578 176.300 0.001 0.000 1.154 166 D CA 2.080 56.075 54.000 -0.009 0.000 0.876 166 D CB 0.574 41.366 40.800 -0.014 0.000 1.161 166 D HN 0.740 nan 8.370 nan 0.000 0.478 167 G N 2.780 111.601 108.800 0.034 0.000 2.189 167 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.267 167 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.267 167 G C 0.215 175.140 174.900 0.042 0.000 0.975 167 G CA 0.329 45.452 45.100 0.039 0.000 0.644 167 G HN 0.592 nan 8.290 nan 0.000 0.537 168 Q N 0.603 120.431 119.800 0.046 0.000 2.271 168 Q HA 0.562 4.896 4.340 -0.009 0.000 0.258 168 Q C -0.126 175.956 176.000 0.137 0.000 0.936 168 Q CA -0.347 55.497 55.803 0.068 0.000 0.909 168 Q CB 1.488 30.218 28.738 -0.014 0.000 1.253 168 Q HN 0.261 nan 8.270 nan 0.000 0.440 169 S N 2.047 117.806 115.700 0.097 0.000 2.549 169 S HA 0.237 4.702 4.470 -0.009 0.000 0.279 169 S C -0.535 174.043 174.600 -0.036 0.000 1.321 169 S CA -0.500 57.703 58.200 0.004 0.000 1.054 169 S CB 0.383 63.588 63.200 0.009 0.000 0.899 169 S HN 0.376 nan 8.310 nan 0.000 0.497 170 L N 4.128 125.124 121.223 -0.379 0.000 2.296 170 L HA 0.493 4.827 4.340 -0.009 0.000 0.286 170 L C -0.827 175.760 176.870 -0.472 0.000 1.023 170 L CA -0.384 54.122 54.840 -0.558 0.000 0.812 170 L CB 0.978 42.498 42.059 -0.898 0.000 1.223 170 L HN 0.440 nan 8.230 nan 0.000 0.421 171 N N 4.298 122.821 118.700 -0.296 0.000 2.426 171 N HA 0.495 5.229 4.740 -0.009 0.000 0.275 171 N C -1.140 174.200 175.510 -0.282 0.000 1.019 171 N CA -0.267 52.648 53.050 -0.225 0.000 0.941 171 N CB 2.065 40.485 38.487 -0.111 0.000 1.123 171 N HN 0.359 nan 8.380 nan 0.000 0.486 172 V N 2.238 121.890 119.914 -0.437 0.000 2.604 172 V HA 0.462 4.577 4.120 -0.009 0.000 0.305 172 V C -0.468 175.367 176.094 -0.433 0.000 1.043 172 V CA -0.916 61.080 62.300 -0.507 0.000 0.888 172 V CB 2.061 33.304 31.823 -0.966 0.000 0.995 172 V HN 0.424 nan 8.190 nan 0.000 0.429 173 L N 5.378 126.484 121.223 -0.194 0.000 2.349 173 L HA 0.778 5.112 4.340 -0.009 0.000 0.278 173 L C -0.810 176.056 176.870 -0.005 0.000 0.996 173 L CA -0.086 54.701 54.840 -0.088 0.000 0.825 173 L CB 1.826 43.858 42.059 -0.044 0.000 1.243 173 L HN 0.463 nan 8.230 nan 0.000 0.412 174 V N 4.155 124.103 119.914 0.058 0.000 2.448 174 V HA 0.703 4.818 4.120 -0.009 0.000 0.295 174 V C -0.175 175.993 176.094 0.124 0.000 1.025 174 V CA -0.307 62.085 62.300 0.153 0.000 0.859 174 V CB 1.924 33.909 31.823 0.270 0.000 0.988 174 V HN 0.876 nan 8.190 nan 0.000 0.431 175 T N 5.040 119.626 114.554 0.055 0.000 2.893 175 T HA 0.629 4.973 4.350 -0.009 0.000 0.293 175 T C -1.270 173.329 174.700 -0.167 0.000 1.027 175 T CA -0.350 61.701 62.100 -0.082 0.000 0.988 175 T CB 1.769 70.584 68.868 -0.088 0.000 1.043 175 T HN 0.433 nan 8.240 nan 0.000 0.461 176 F N 3.324 122.891 119.950 -0.639 0.000 2.518 176 F HA 0.591 5.112 4.527 -0.010 0.000 0.323 176 F C -0.743 174.812 175.800 -0.408 0.000 1.129 176 F CA -1.032 56.595 58.000 -0.622 0.000 0.920 176 F CB 1.307 39.623 39.000 -1.140 0.000 1.160 176 F HN 0.406 nan 8.300 nan 0.000 0.440 177 N N 8.136 126.216 118.700 -1.034 0.000 2.476 177 N HA 0.362 5.096 4.740 -0.009 0.000 0.257 177 N C -2.195 172.709 175.510 -1.009 0.000 0.970 177 N CA -2.460 50.142 53.050 -0.746 0.000 0.938 177 N CB 2.331 40.558 38.487 -0.433 0.000 1.144 177 N HN 0.340 nan 8.380 nan 0.000 0.500 178 P HA -0.075 nan 4.420 nan 0.000 0.223 178 P C 1.176 178.336 177.300 -0.233 0.000 1.151 178 P CA 0.675 63.550 63.100 -0.375 0.000 0.787 178 P CB 0.595 32.263 31.700 -0.053 0.000 0.788 179 S N 0.084 115.651 115.700 -0.221 0.000 2.355 179 S HA -0.090 4.375 4.470 -0.009 0.000 0.222 179 S C 1.882 176.390 174.600 -0.152 0.000 1.031 179 S CA 2.272 60.386 58.200 -0.143 0.000 0.993 179 S CB -0.963 62.163 63.200 -0.122 0.000 0.859 179 S HN 0.378 nan 8.310 nan 0.000 0.453 180 T N -2.031 112.397 114.554 -0.210 0.000 3.044 180 T HA 0.344 4.688 4.350 -0.009 0.000 0.250 180 T C 0.731 175.312 174.700 -0.197 0.000 1.081 180 T CA 0.013 62.006 62.100 -0.178 0.000 1.040 180 T CB -0.206 68.561 68.868 -0.168 0.000 0.962 180 T HN 0.482 nan 8.240 nan 0.000 0.506 181 R N 0.616 120.933 120.500 -0.305 0.000 3.953 181 R HA -0.105 4.229 4.340 -0.009 0.000 0.340 181 R C -1.033 175.184 176.300 -0.138 0.000 1.195 181 R CA 0.537 56.505 56.100 -0.220 0.000 0.929 181 R CB -2.055 28.228 30.300 -0.028 0.000 1.402 181 R HN 0.422 nan 8.270 nan 0.000 0.540 182 N N 1.167 119.707 118.700 -0.266 0.000 2.434 182 N HA 0.207 4.942 4.740 -0.009 0.000 0.272 182 N C -0.363 175.131 175.510 -0.027 0.000 1.040 182 N CA -0.170 52.816 53.050 -0.107 0.000 0.956 182 N CB 1.130 39.550 38.487 -0.111 0.000 1.108 182 N HN 0.179 nan 8.380 nan 0.000 0.481 183 L N 2.745 124.085 121.223 0.196 0.000 2.262 183 L HA 0.340 4.675 4.340 -0.009 0.000 0.288 183 L C -0.850 176.122 176.870 0.171 0.000 1.035 183 L CA -0.531 54.481 54.840 0.286 0.000 0.820 183 L CB 0.480 42.770 42.059 0.384 0.000 1.204 183 L HN 0.318 nan 8.230 nan 0.000 0.424 184 D N 4.231 124.694 120.400 0.105 0.000 2.248 184 D HA 0.469 5.103 4.640 -0.009 0.000 0.246 184 D C -0.791 175.570 176.300 0.103 0.000 1.027 184 D CA -0.133 53.916 54.000 0.082 0.000 0.853 184 D CB 2.829 43.644 40.800 0.026 0.000 1.243 184 D HN 0.171 nan 8.370 nan 0.000 0.462 185 V N 1.843 121.820 119.914 0.104 0.000 2.531 185 V HA 0.424 4.539 4.120 -0.009 0.000 0.301 185 V C -0.225 175.923 176.094 0.090 0.000 1.034 185 V CA -0.770 61.597 62.300 0.112 0.000 0.865 185 V CB 2.129 34.024 31.823 0.120 0.000 0.995 185 V HN 0.278 nan 8.190 nan 0.000 0.424 186 V N 3.727 123.683 119.914 0.071 0.000 2.483 186 V HA 0.871 4.986 4.120 -0.009 0.000 0.297 186 V C 0.058 176.184 176.094 0.054 0.000 1.027 186 V CA -0.412 61.926 62.300 0.063 0.000 0.855 186 V CB 1.805 33.645 31.823 0.028 0.000 0.995 186 V HN 1.017 nan 8.190 nan 0.000 0.424 187 A N 3.531 126.418 122.820 0.112 0.000 2.371 187 A HA 0.949 5.264 4.320 -0.009 0.000 0.311 187 A C -0.293 177.354 177.584 0.105 0.000 1.068 187 A CA -0.517 51.569 52.037 0.082 0.000 0.744 187 A CB 1.738 20.830 19.000 0.153 0.000 1.239 187 A HN 0.706 nan 8.150 nan 0.000 0.435 188 T N 1.365 115.902 114.554 -0.027 0.000 2.912 188 T HA 0.540 4.884 4.350 -0.009 0.000 0.299 188 T C -0.997 173.653 174.700 -0.082 0.000 1.052 188 T CA -0.146 61.948 62.100 -0.010 0.000 0.996 188 T CB 0.791 69.659 68.868 0.000 0.000 1.070 188 T HN 0.461 nan 8.240 nan 0.000 0.465 189 Y N 0.925 121.306 120.300 0.135 0.000 2.392 189 Y HA 0.277 4.822 4.550 -0.009 0.000 0.323 189 Y C 2.248 178.173 175.900 0.041 0.000 1.291 189 Y CA -0.413 57.741 58.100 0.090 0.000 1.345 189 Y CB 1.036 39.567 38.460 0.119 0.000 1.320 189 Y HN 0.800 nan 8.280 nan 0.000 0.518 190 S N -0.844 114.989 115.700 0.221 0.000 2.442 190 S HA -0.207 4.258 4.470 -0.009 0.000 0.236 190 S C 1.005 175.657 174.600 0.087 0.000 1.007 190 S CA 1.508 59.775 58.200 0.112 0.000 0.965 190 S CB -0.481 62.770 63.200 0.084 0.000 0.773 190 S HN 0.823 nan 8.310 nan 0.000 0.504 191 D N 0.360 120.821 120.400 0.102 0.000 2.349 191 D HA 0.256 4.890 4.640 -0.009 0.000 0.224 191 D C 1.407 177.740 176.300 0.055 0.000 1.029 191 D CA 0.608 54.645 54.000 0.061 0.000 0.879 191 D CB -0.675 40.149 40.800 0.041 0.000 0.906 191 D HN 0.610 nan 8.370 nan 0.000 0.528 192 G N -0.643 108.199 108.800 0.071 0.000 2.175 192 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.244 192 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.244 192 G C 0.391 175.307 174.900 0.027 0.000 0.982 192 G CA 0.168 45.292 45.100 0.040 0.000 0.641 192 G HN 0.435 nan 8.290 nan 0.000 0.527 193 T N 1.515 116.110 114.554 0.068 0.000 2.853 193 T HA 0.436 4.780 4.350 -0.009 0.000 0.298 193 T C 0.445 175.090 174.700 -0.091 0.000 0.978 193 T CA 0.512 62.612 62.100 0.001 0.000 1.152 193 T CB 1.193 70.138 68.868 0.128 0.000 0.914 193 T HN 0.569 nan 8.240 nan 0.000 0.539 194 R N 2.332 122.665 120.500 -0.279 0.000 2.670 194 R HA 0.521 4.855 4.340 -0.009 0.000 0.289 194 R C -1.686 174.343 176.300 -0.452 0.000 0.965 194 R CA -0.732 55.222 56.100 -0.243 0.000 0.899 194 R CB 1.174 31.417 30.300 -0.094 0.000 1.173 194 R HN 0.610 nan 8.270 nan 0.000 0.456 195 Y N 0.980 121.342 120.300 0.102 0.000 2.477 195 Y HA 0.398 4.942 4.550 -0.009 0.000 0.347 195 Y C -0.495 175.450 175.900 0.075 0.000 0.981 195 Y CA -0.830 57.342 58.100 0.120 0.000 1.033 195 Y CB 2.487 41.061 38.460 0.190 0.000 1.245 195 Y HN 0.456 nan 8.280 nan 0.000 0.455 196 E N 2.306 122.630 120.200 0.206 0.000 2.314 196 E HA 0.749 5.094 4.350 -0.009 0.000 0.272 196 E C -1.592 175.082 176.600 0.123 0.000 0.884 196 E CA -1.203 55.277 56.400 0.133 0.000 0.753 196 E CB 3.195 32.945 29.700 0.083 0.000 1.213 196 E HN 0.414 nan 8.360 nan 0.000 0.432 197 V N -1.263 118.713 119.914 0.104 0.000 2.969 197 V HA 0.844 4.958 4.120 -0.009 0.000 0.304 197 V C -0.741 175.416 176.094 0.106 0.000 1.192 197 V CA -0.657 61.702 62.300 0.099 0.000 0.962 197 V CB 1.773 33.645 31.823 0.083 0.000 1.045 197 V HN 0.617 nan 8.190 nan 0.000 0.428 198 S N 2.403 118.177 115.700 0.124 0.000 2.588 198 S HA 0.885 5.350 4.470 -0.009 0.000 0.275 198 S C -1.841 172.899 174.600 0.234 0.000 1.130 198 S CA -0.487 57.800 58.200 0.145 0.000 0.855 198 S CB 2.115 65.369 63.200 0.091 0.000 1.116 198 S HN 1.488 nan 8.310 nan 0.000 0.472 199 Y N 1.091 121.432 120.300 0.068 0.000 2.552 199 Y HA 0.447 4.991 4.550 -0.010 0.000 0.337 199 Y C -1.082 174.867 175.900 0.082 0.000 1.094 199 Y CA -0.569 57.572 58.100 0.068 0.000 1.028 199 Y CB 1.467 39.972 38.460 0.074 0.000 1.321 199 Y HN 0.765 nan 8.280 nan 0.000 0.456 200 E N 4.414 124.280 120.200 -0.556 0.000 2.200 200 E HA 0.606 4.950 4.350 -0.009 0.000 0.283 200 E C -1.808 174.535 176.600 -0.429 0.000 1.015 200 E CA -0.515 55.670 56.400 -0.359 0.000 0.819 200 E CB 1.059 30.577 29.700 -0.303 0.000 1.081 200 E HN 0.466 nan 8.360 nan 0.000 0.397 201 V N 3.977 123.880 119.914 -0.019 0.000 2.733 201 V HA 0.135 4.249 4.120 -0.009 0.000 0.306 201 V C -0.728 175.448 176.094 0.136 0.000 1.084 201 V CA -1.073 61.277 62.300 0.083 0.000 0.905 201 V CB 1.924 33.879 31.823 0.220 0.000 1.010 201 V HN 0.701 nan 8.190 nan 0.000 0.424 202 D N 2.986 123.414 120.400 0.045 0.000 2.411 202 D HA 0.262 4.896 4.640 -0.009 0.000 0.225 202 D C 0.964 177.221 176.300 -0.072 0.000 1.156 202 D CA -0.069 53.938 54.000 0.011 0.000 0.874 202 D CB 1.804 42.574 40.800 -0.051 0.000 1.034 202 D HN 0.273 nan 8.370 nan 0.000 0.502 203 V N 5.040 124.882 119.914 -0.119 0.000 2.720 203 V HA -0.214 3.900 4.120 -0.009 0.000 0.256 203 V C 2.379 178.295 176.094 -0.297 0.000 1.082 203 V CA 1.399 63.575 62.300 -0.206 0.000 1.101 203 V CB -0.527 31.105 31.823 -0.318 0.000 0.693 203 V HN 0.516 nan 8.190 nan 0.000 0.479 204 R N 1.124 121.303 120.500 -0.535 0.000 2.193 204 R HA -0.101 4.234 4.340 -0.009 0.000 0.229 204 R C 2.253 178.200 176.300 -0.588 0.000 1.110 204 R CA 1.537 56.973 56.100 -1.107 0.000 0.988 204 R CB -0.358 29.181 30.300 -1.268 0.000 0.871 204 R HN 0.705 nan 8.270 nan 0.000 0.458 205 S N -1.103 114.424 115.700 -0.288 0.000 2.575 205 S HA 0.102 4.567 4.470 -0.009 0.000 0.215 205 S C 1.490 176.067 174.600 -0.039 0.000 0.966 205 S CA -0.173 57.949 58.200 -0.131 0.000 0.911 205 S CB 0.672 63.818 63.200 -0.091 0.000 0.780 205 S HN 0.007 nan 8.310 nan 0.000 0.514 206 V N 0.348 120.245 119.914 -0.029 0.000 3.013 206 V HA 0.439 4.553 4.120 -0.009 0.000 0.238 206 V C 0.414 176.550 176.094 0.069 0.000 1.161 206 V CA 0.367 62.682 62.300 0.025 0.000 1.170 206 V CB 0.023 31.859 31.823 0.022 0.000 0.917 206 V HN 0.379 nan 8.190 nan 0.000 0.478 207 L N 1.353 122.644 121.223 0.112 0.000 2.303 207 L HA 0.535 4.869 4.340 -0.009 0.000 0.266 207 L C -2.490 174.625 176.870 0.408 0.000 1.011 207 L CA -1.945 53.011 54.840 0.193 0.000 0.818 207 L CB 2.161 44.309 42.059 0.149 0.000 1.326 207 L HN 0.013 nan 8.230 nan 0.000 0.435 208 P HA 0.119 nan 4.420 nan 0.000 0.275 208 P C -0.204 177.141 177.300 0.074 0.000 1.266 208 P CA -0.302 62.943 63.100 0.241 0.000 0.793 208 P CB 0.834 32.605 31.700 0.120 0.000 1.074 209 E N -0.492 119.440 120.200 -0.447 0.000 2.110 209 E HA -0.141 4.204 4.350 -0.009 0.000 0.193 209 E C -0.108 176.252 176.600 -0.400 0.000 0.988 209 E CA 1.438 57.273 56.400 -0.942 0.000 0.804 209 E CB -0.090 29.075 29.700 -0.891 0.000 0.745 209 E HN 0.470 nan 8.360 nan 0.000 0.458 210 W N 0.540 121.754 121.300 -0.144 0.000 2.573 210 W HA 0.389 5.046 4.660 -0.006 0.000 0.326 210 W C -0.306 176.183 176.519 -0.050 0.000 1.049 210 W CA -0.777 56.524 57.345 -0.073 0.000 1.220 210 W CB 1.338 30.715 29.460 -0.138 0.000 1.373 210 W HN -0.253 nan 8.180 nan 0.000 0.507 211 V N 0.154 120.185 119.914 0.195 0.000 3.167 211 V HA 0.704 4.819 4.120 -0.009 0.000 0.310 211 V C -0.725 175.383 176.094 0.023 0.000 1.207 211 V CA -1.845 60.495 62.300 0.067 0.000 1.059 211 V CB 2.160 33.979 31.823 -0.007 0.000 1.079 211 V HN 0.575 nan 8.190 nan 0.000 0.446 212 R N 0.098 120.550 120.500 -0.080 0.000 2.803 212 R HA 0.872 5.206 4.340 -0.009 0.000 0.276 212 R C -1.142 174.968 176.300 -0.315 0.000 0.978 212 R CA -0.609 55.413 56.100 -0.130 0.000 0.939 212 R CB 2.301 32.528 30.300 -0.121 0.000 1.179 212 R HN 0.994 nan 8.270 nan 0.000 0.472 213 V N -1.258 118.468 119.914 -0.314 0.000 2.864 213 V HA 1.021 5.135 4.120 -0.009 0.000 0.314 213 V C 0.039 175.855 176.094 -0.463 0.000 1.073 213 V CA -0.341 61.647 62.300 -0.520 0.000 0.956 213 V CB 1.630 33.214 31.823 -0.398 0.000 1.023 213 V HN 0.959 nan 8.190 nan 0.000 0.435 214 G N 1.625 109.830 108.800 -0.992 0.000 2.435 214 G HA2 0.640 4.594 3.960 -0.009 0.000 0.296 214 G HA3 0.640 4.594 3.960 -0.009 0.000 0.296 214 G C -2.073 172.176 174.900 -1.084 0.000 1.240 214 G CA -0.636 43.965 45.100 -0.832 0.000 0.872 214 G HN 0.725 nan 8.290 nan 0.000 0.480 215 F N -0.182 119.576 119.950 -0.321 0.000 2.599 215 F HA 0.832 5.353 4.527 -0.010 0.000 0.311 215 F C 0.355 176.189 175.800 0.056 0.000 1.076 215 F CA -0.716 57.206 58.000 -0.130 0.000 0.937 215 F CB 2.692 41.459 39.000 -0.389 0.000 1.282 215 F HN 0.545 nan 8.300 nan 0.000 0.460 216 S N 1.014 116.786 115.700 0.119 0.000 2.546 216 S HA 0.949 5.413 4.470 -0.009 0.000 0.274 216 S C -1.467 173.040 174.600 -0.155 0.000 1.121 216 S CA -0.258 57.879 58.200 -0.104 0.000 0.887 216 S CB 1.580 64.529 63.200 -0.417 0.000 1.094 216 S HN 1.101 nan 8.310 nan 0.000 0.474 217 A N 1.624 124.314 122.820 -0.218 0.000 2.606 217 A HA 0.991 5.306 4.320 -0.009 0.000 0.293 217 A C -0.989 176.390 177.584 -0.342 0.000 1.082 217 A CA -0.180 51.625 52.037 -0.388 0.000 0.685 217 A CB 1.184 19.834 19.000 -0.584 0.000 1.284 217 A HN 1.761 nan 8.150 nan 0.000 0.408 218 A N -0.016 122.570 122.820 -0.389 0.000 2.606 218 A HA 0.884 5.199 4.320 -0.009 0.000 0.293 218 A C -0.714 176.840 177.584 -0.050 0.000 1.082 218 A CA -0.277 51.661 52.037 -0.166 0.000 0.685 218 A CB 1.387 20.331 19.000 -0.093 0.000 1.284 218 A HN 1.487 nan 8.150 nan 0.000 0.408 219 S N -0.465 115.260 115.700 0.042 0.000 2.614 219 S HA 0.668 5.133 4.470 -0.009 0.000 0.288 219 S C 0.580 175.204 174.600 0.041 0.000 1.137 219 S CA 0.019 58.283 58.200 0.107 0.000 0.992 219 S CB 1.708 65.035 63.200 0.212 0.000 1.026 219 S HN 1.403 nan 8.310 nan 0.000 0.486 220 G N 1.327 110.118 108.800 -0.016 0.000 3.380 220 G HA2 0.226 4.180 3.960 -0.009 0.000 0.188 220 G HA3 0.226 4.180 3.960 -0.009 0.000 0.188 220 G C 0.602 175.492 174.900 -0.016 0.000 1.892 220 G CA -0.121 44.958 45.100 -0.035 0.000 0.912 220 G HN 0.664 nan 8.290 nan 0.000 0.609 221 E N 0.065 120.222 120.200 -0.072 0.000 2.152 221 E HA -0.003 4.342 4.350 -0.009 0.000 0.192 221 E C 0.551 177.158 176.600 0.011 0.000 0.983 221 E CA 0.514 56.903 56.400 -0.017 0.000 0.818 221 E CB 0.130 29.801 29.700 -0.049 0.000 0.758 221 E HN 0.230 nan 8.360 nan 0.000 0.467 222 Q N 0.021 119.714 119.800 -0.178 0.000 2.214 222 Q HA 0.354 4.688 4.340 -0.009 0.000 0.251 222 Q C -0.590 175.313 176.000 -0.161 0.000 0.936 222 Q CA -0.400 55.220 55.803 -0.306 0.000 0.894 222 Q CB 1.255 29.733 28.738 -0.432 0.000 1.252 222 Q HN 0.107 nan 8.270 nan 0.000 0.448 223 Y N -2.070 118.204 120.300 -0.045 0.000 2.670 223 Y HA 0.652 5.196 4.550 -0.009 0.000 0.334 223 Y C -0.791 175.104 175.900 -0.007 0.000 1.185 223 Y CA -1.201 56.897 58.100 -0.004 0.000 1.053 223 Y CB 1.477 39.937 38.460 -0.001 0.000 1.298 223 Y HN 0.596 nan 8.280 nan 0.000 0.459 224 Q N -0.600 119.297 119.800 0.162 0.000 2.721 224 Q HA 0.465 4.799 4.340 -0.009 0.000 0.282 224 Q C -1.614 174.321 176.000 -0.109 0.000 0.932 224 Q CA -0.968 54.837 55.803 0.003 0.000 0.816 224 Q CB 1.904 30.571 28.738 -0.119 0.000 1.506 224 Q HN 0.900 nan 8.270 nan 0.000 0.399 225 T N -0.986 113.515 114.554 -0.089 0.000 2.899 225 T HA 0.441 4.786 4.350 -0.009 0.000 0.295 225 T C -0.572 173.987 174.700 -0.235 0.000 1.033 225 T CA -0.198 61.869 62.100 -0.055 0.000 1.084 225 T CB 0.328 69.206 68.868 0.018 0.000 0.979 225 T HN 0.617 nan 8.240 nan 0.000 0.532 226 H N 0.180 119.292 119.070 0.070 0.000 2.791 226 H HA 0.393 4.944 4.556 -0.009 0.000 0.272 226 H C -0.460 174.882 175.328 0.023 0.000 1.188 226 H CA -0.560 55.520 56.048 0.053 0.000 1.436 226 H CB 0.674 30.433 29.762 -0.005 0.000 1.467 226 H HN 0.645 nan 8.280 nan 0.000 0.500 227 T N 3.665 118.309 114.554 0.150 0.000 2.738 227 T HA 0.183 4.528 4.350 -0.009 0.000 0.298 227 T C -0.053 174.704 174.700 0.094 0.000 0.962 227 T CA -0.614 61.543 62.100 0.096 0.000 0.972 227 T CB 0.502 69.432 68.868 0.103 0.000 0.928 227 T HN 0.213 nan 8.240 nan 0.000 0.474 228 L N 4.029 125.219 121.223 -0.055 0.000 2.260 228 L HA 0.375 4.709 4.340 -0.009 0.000 0.289 228 L C 0.927 177.821 176.870 0.040 0.000 1.057 228 L CA 0.290 55.052 54.840 -0.129 0.000 0.811 228 L CB 0.487 42.222 42.059 -0.541 0.000 1.184 228 L HN 0.617 nan 8.230 nan 0.000 0.429 229 E N 1.858 122.180 120.200 0.204 0.000 2.251 229 E HA 0.160 4.505 4.350 -0.009 0.000 0.194 229 E C -0.011 176.843 176.600 0.423 0.000 0.964 229 E CA 0.219 56.796 56.400 0.295 0.000 0.868 229 E CB 0.495 30.314 29.700 0.198 0.000 0.828 229 E HN 0.571 nan 8.360 nan 0.000 0.481 230 S N -0.730 115.241 115.700 0.452 0.000 2.565 230 S HA 0.504 4.968 4.470 -0.009 0.000 0.269 230 S C -2.474 172.476 174.600 0.584 0.000 1.153 230 S CA -0.769 57.671 58.200 0.400 0.000 0.835 230 S CB 1.239 64.588 63.200 0.248 0.000 1.122 230 S HN 0.219 nan 8.310 nan 0.000 0.462 231 W N 2.418 123.916 121.300 0.330 0.000 3.827 231 W HA 0.666 5.322 4.660 -0.007 0.000 0.307 231 W C -1.868 174.916 176.519 0.441 0.000 1.204 231 W CA -0.355 57.270 57.345 0.466 0.000 1.250 231 W CB 1.159 30.976 29.460 0.596 0.000 1.281 231 W HN 0.587 nan 8.180 nan 0.000 0.494 232 S N 5.107 121.015 115.700 0.348 0.000 2.548 232 S HA 0.824 5.288 4.470 -0.009 0.000 0.286 232 S C -1.817 172.656 174.600 -0.212 0.000 1.098 232 S CA -0.509 57.658 58.200 -0.054 0.000 0.930 232 S CB 1.899 65.105 63.200 0.009 0.000 1.070 232 S HN 0.347 nan 8.310 nan 0.000 0.480 233 F N 1.971 121.417 119.950 -0.839 0.000 2.591 233 F HA 0.668 5.188 4.527 -0.011 0.000 0.309 233 F C -0.752 174.663 175.800 -0.641 0.000 1.098 233 F CA -0.164 57.375 58.000 -0.768 0.000 0.937 233 F CB 1.902 40.109 39.000 -1.322 0.000 1.250 233 F HN 0.602 nan 8.300 nan 0.000 0.447 234 T N 1.178 115.119 114.554 -1.021 0.000 2.952 234 T HA 0.723 5.067 4.350 -0.009 0.000 0.305 234 T C -1.141 173.157 174.700 -0.669 0.000 1.064 234 T CA -0.560 61.169 62.100 -0.618 0.000 1.008 234 T CB 1.357 70.024 68.868 -0.334 0.000 1.078 234 T HN 0.939 nan 8.240 nan 0.000 0.459 235 S N 1.225 116.749 115.700 -0.294 0.000 2.540 235 S HA 0.832 5.296 4.470 -0.009 0.000 0.275 235 S C -1.007 173.593 174.600 0.001 0.000 1.123 235 S CA -0.793 57.361 58.200 -0.077 0.000 0.907 235 S CB 2.032 65.306 63.200 0.123 0.000 1.081 235 S HN 0.930 nan 8.310 nan 0.000 0.476 236 T N 2.952 117.517 114.554 0.018 0.000 2.991 236 T HA 0.401 4.745 4.350 -0.009 0.000 0.303 236 T C -0.562 174.132 174.700 -0.011 0.000 1.015 236 T CA -0.595 61.505 62.100 -0.001 0.000 1.007 236 T CB 0.945 69.802 68.868 -0.017 0.000 1.034 236 T HN 0.682 nan 8.240 nan 0.000 0.446 237 L N 3.907 125.097 121.223 -0.054 0.000 2.410 237 L HA 0.467 4.801 4.340 -0.009 0.000 0.273 237 L C -0.520 176.270 176.870 -0.132 0.000 1.144 237 L CA -0.200 54.567 54.840 -0.121 0.000 0.863 237 L CB 0.313 42.240 42.059 -0.221 0.000 1.140 237 L HN 0.422 nan 8.230 nan 0.000 0.463 238 L N 3.422 124.569 121.223 -0.127 0.000 2.370 238 L HA 0.441 4.776 4.340 -0.009 0.000 0.266 238 L C -0.994 175.796 176.870 -0.133 0.000 1.002 238 L CA -0.867 53.916 54.840 -0.095 0.000 0.818 238 L CB 1.975 44.020 42.059 -0.025 0.000 1.325 238 L HN 0.297 nan 8.230 nan 0.000 0.418 239 Y N 0.589 120.885 120.300 -0.006 0.000 2.319 239 Y HA 0.445 4.990 4.550 -0.009 0.000 0.328 239 Y C 0.583 176.477 175.900 -0.011 0.000 1.133 239 Y CA 0.219 58.317 58.100 -0.003 0.000 1.265 239 Y CB 1.506 39.965 38.460 -0.003 0.000 1.218 239 Y HN 0.497 nan 8.280 nan 0.000 0.508 240 T N 0.000 114.635 114.554 0.134 0.000 3.816 240 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 240 T CA 0.000 62.138 62.100 0.062 0.000 1.349 240 T CB 0.000 68.875 68.868 0.011 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658